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 3el3_1_B DATA FIRST_RESID 22 DATA SEQUENCE REPPVAGGGV PLLGHGWRLA RDPLAFMSQL RDHGDVVRIK LGPKTVYAVT DATA SEQUENCE NPELTGALAL NPDYHIAGPL WESLEGLLGK EGVATANGPL HRRQRRTIQP DATA SEQUENCE AFRLDAIPAY GPIMEEEAHA LTERWQPGKT VDATSESFRV AVRVAARCLL DATA SEQUENCE RGQYMDERAE RLCVALATVF RGXXXXXXXX XXXXXXXXLP ANRRFNDALA DATA SEQUENCE DLHLLVDEII AERRASGQKP DDLLTALLEA XXXXXXXXGE QEIHDQVVAI DATA SEQUENCE LTPGSETIAS TIMWLLQALA DHPEHADRIR DEVEAVTGGR PVAFEDVRKL DATA SEQUENCE RHTGNVIVEA MRLRPAVWVL TRRAVAESEL GGYRIPAGAD IIYSPYAIQR DATA SEQUENCE DPKSYDDNLE FDPDRWLPER AANVPKYAMK PFSAGKRKCP SDHFSMAQLT DATA SEQUENCE LITAALATKY RFEQVAGSND AVRVGITLRP HDLLVRPVAR H 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.278 176.300 -0.037 0.000 0.893 22 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 22 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 23 E N 2.777 122.947 120.200 -0.050 0.000 2.290 23 E HA 0.540 4.885 4.350 -0.009 0.000 0.274 23 E C -2.998 173.650 176.600 0.080 0.000 0.889 23 E CA -2.331 54.044 56.400 -0.041 0.000 0.760 23 E CB 3.112 32.712 29.700 -0.167 0.000 1.206 23 E HN 0.048 nan 8.360 nan 0.000 0.419 24 P HA 0.250 nan 4.420 nan 0.000 0.278 24 P C -2.455 175.044 177.300 0.331 0.000 1.238 24 P CA -1.123 62.115 63.100 0.230 0.000 0.794 24 P CB 0.136 31.937 31.700 0.168 0.000 0.955 25 P HA -0.038 nan 4.420 nan 0.000 0.269 25 P C -0.507 176.904 177.300 0.184 0.000 1.211 25 P CA 0.278 63.545 63.100 0.278 0.000 0.781 25 P CB 0.288 32.108 31.700 0.201 0.000 0.877 26 V N 0.825 120.822 119.914 0.139 0.000 2.863 26 V HA 0.524 4.639 4.120 -0.009 0.000 0.307 26 V C 0.694 176.811 176.094 0.038 0.000 1.061 26 V CA -0.449 61.901 62.300 0.083 0.000 1.024 26 V CB 1.010 32.877 31.823 0.073 0.000 1.049 26 V HN 0.690 nan 8.190 nan 0.000 0.471 27 A N 1.966 124.803 122.820 0.029 0.000 2.242 27 A HA 0.790 5.105 4.320 -0.009 0.000 0.304 27 A C 1.078 178.698 177.584 0.060 0.000 1.100 27 A CA 0.312 52.390 52.037 0.068 0.000 0.860 27 A CB 0.667 19.713 19.000 0.077 0.000 1.168 27 A HN 0.991 nan 8.150 nan 0.000 0.503 28 G N -1.279 107.677 108.800 0.260 0.000 2.764 28 G HA2 0.481 4.435 3.960 -0.009 0.000 0.218 28 G HA3 0.481 4.435 3.960 -0.009 0.000 0.218 28 G C 0.505 175.662 174.900 0.428 0.000 1.304 28 G CA 0.519 45.833 45.100 0.356 0.000 0.847 28 G HN 2.064 nan 8.290 nan 0.000 0.610 29 G N -0.872 108.304 108.800 0.627 0.000 2.509 29 G HA2 0.573 4.528 3.960 -0.009 0.000 0.216 29 G HA3 0.573 4.528 3.960 -0.009 0.000 0.216 29 G C -0.245 174.661 174.900 0.010 0.000 3.092 29 G CA 0.281 45.509 45.100 0.213 0.000 0.700 29 G HN 1.030 nan 8.290 nan 0.000 0.451 30 G N -0.679 107.959 108.800 -0.270 0.000 3.107 30 G HA2 0.976 4.931 3.960 -0.009 0.000 0.233 30 G HA3 0.976 4.931 3.960 -0.009 0.000 0.233 30 G C -0.517 174.269 174.900 -0.189 0.000 1.168 30 G CA 0.233 45.174 45.100 -0.264 0.000 0.801 30 G HN 1.411 nan 8.290 nan 0.000 0.605 31 V N -1.302 118.513 119.914 -0.166 0.000 3.158 31 V HA 0.560 4.675 4.120 -0.009 0.000 0.315 31 V C -1.724 174.312 176.094 -0.095 0.000 1.148 31 V CA -1.584 60.629 62.300 -0.146 0.000 1.042 31 V CB 1.209 32.916 31.823 -0.193 0.000 1.101 31 V HN 0.482 nan 8.190 nan 0.000 0.448 32 P HA -0.168 nan 4.420 nan 0.000 0.212 32 P C 1.357 178.643 177.300 -0.023 0.000 0.886 32 P CA 1.593 64.664 63.100 -0.048 0.000 1.017 32 P CB -0.068 31.606 31.700 -0.044 0.000 0.686 33 L N -2.157 119.066 121.223 -0.000 0.000 2.552 33 L HA 0.042 4.377 4.340 -0.009 0.000 0.227 33 L C 0.823 177.710 176.870 0.029 0.000 1.146 33 L CA 0.743 55.593 54.840 0.016 0.000 0.858 33 L CB -0.768 41.307 42.059 0.026 0.000 0.969 33 L HN 0.069 nan 8.230 nan 0.000 0.451 34 L N -4.485 116.760 121.223 0.035 0.000 2.435 34 L HA 0.580 4.914 4.340 -0.009 0.000 0.259 34 L C 0.916 177.809 176.870 0.037 0.000 1.563 34 L CA -0.642 54.230 54.840 0.055 0.000 0.789 34 L CB -0.245 41.880 42.059 0.109 0.000 0.989 34 L HN -0.055 nan 8.230 nan 0.000 0.522 35 G N 0.691 109.473 108.800 -0.030 0.000 3.029 35 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.206 35 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.206 35 G C 1.023 175.838 174.900 -0.140 0.000 1.295 35 G CA 1.383 46.397 45.100 -0.143 0.000 0.767 35 G HN 0.709 nan 8.290 nan 0.000 0.832 36 H N 1.104 120.170 119.070 -0.008 0.000 2.491 36 H HA -0.026 4.524 4.556 -0.009 0.000 0.290 36 H C 2.814 178.047 175.328 -0.158 0.000 1.050 36 H CA 0.891 56.872 56.048 -0.111 0.000 1.309 36 H CB -0.759 28.921 29.762 -0.136 0.000 1.392 36 H HN 0.445 nan 8.280 nan 0.000 0.554 37 G N 0.453 109.279 108.800 0.043 0.000 2.549 37 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.222 37 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.222 37 G C 1.464 176.397 174.900 0.055 0.000 1.100 37 G CA 0.525 45.639 45.100 0.023 0.000 0.739 37 G HN 0.471 nan 8.290 nan 0.000 0.577 38 W N 0.835 122.075 121.300 -0.100 0.000 2.644 38 W HA 0.164 4.818 4.660 -0.009 0.000 0.279 38 W C 2.365 178.833 176.519 -0.086 0.000 1.164 38 W CA 0.271 57.571 57.345 -0.075 0.000 1.457 38 W CB -0.180 29.248 29.460 -0.053 0.000 1.087 38 W HN 0.155 nan 8.180 nan 0.000 0.573 39 R N 0.609 121.282 120.500 0.289 0.000 2.083 39 R HA -0.228 4.106 4.340 -0.009 0.000 0.237 39 R C 2.229 178.520 176.300 -0.014 0.000 1.137 39 R CA 1.896 58.108 56.100 0.188 0.000 0.951 39 R CB -1.168 29.209 30.300 0.128 0.000 0.851 39 R HN 0.141 nan 8.270 nan 0.000 0.434 40 L N 0.973 122.030 121.223 -0.277 0.000 2.021 40 L HA -0.223 4.111 4.340 -0.009 0.000 0.215 40 L C 2.264 179.092 176.870 -0.072 0.000 1.074 40 L CA 2.199 56.889 54.840 -0.249 0.000 0.760 40 L CB -0.637 41.235 42.059 -0.312 0.000 0.889 40 L HN 0.180 nan 8.230 nan 0.000 0.433 41 A N -0.744 122.009 122.820 -0.111 0.000 1.930 41 A HA -0.207 4.108 4.320 -0.009 0.000 0.217 41 A C 2.520 180.008 177.584 -0.160 0.000 1.175 41 A CA 1.575 53.520 52.037 -0.153 0.000 0.627 41 A CB -0.592 18.246 19.000 -0.270 0.000 0.815 41 A HN 0.522 nan 8.150 nan 0.000 0.443 42 R N -1.026 119.382 120.500 -0.154 0.000 2.148 42 R HA -0.076 4.259 4.340 -0.009 0.000 0.223 42 R C -0.661 175.626 176.300 -0.021 0.000 1.088 42 R CA 1.453 57.494 56.100 -0.099 0.000 0.985 42 R CB 0.216 30.515 30.300 -0.003 0.000 0.880 42 R HN 0.366 nan 8.270 nan 0.000 0.451 43 D N -1.665 118.746 120.400 0.017 0.000 2.312 43 D HA 0.144 4.779 4.640 -0.009 0.000 0.229 43 D C -2.387 173.966 176.300 0.087 0.000 1.337 43 D CA -1.682 52.340 54.000 0.038 0.000 0.964 43 D CB 1.783 42.626 40.800 0.071 0.000 1.456 43 D HN -0.179 nan 8.370 nan 0.000 0.547 44 P HA -0.057 nan 4.420 nan 0.000 0.208 44 P C 2.015 179.433 177.300 0.197 0.000 1.195 44 P CA 0.763 63.957 63.100 0.156 0.000 0.927 44 P CB 0.349 32.077 31.700 0.046 0.000 0.778 45 L N -0.789 120.383 121.223 -0.086 0.000 2.011 45 L HA -0.335 3.999 4.340 -0.009 0.000 0.225 45 L C 2.509 179.501 176.870 0.203 0.000 1.084 45 L CA 2.268 57.064 54.840 -0.072 0.000 0.791 45 L CB -1.660 40.129 42.059 -0.449 0.000 0.898 45 L HN -0.003 nan 8.230 nan 0.000 0.440 46 A N -0.369 122.541 122.820 0.150 0.000 1.917 46 A HA -0.296 4.018 4.320 -0.009 0.000 0.219 46 A C 2.171 179.867 177.584 0.187 0.000 1.182 46 A CA 2.035 54.171 52.037 0.164 0.000 0.633 46 A CB -0.965 18.115 19.000 0.133 0.000 0.819 46 A HN 0.451 nan 8.150 nan 0.000 0.448 47 F N -0.083 119.929 119.950 0.102 0.000 2.161 47 F HA -0.180 4.342 4.527 -0.009 0.000 0.300 47 F C 2.094 177.947 175.800 0.088 0.000 1.089 47 F CA 1.810 59.865 58.000 0.091 0.000 1.282 47 F CB -0.153 38.913 39.000 0.110 0.000 1.010 47 F HN 0.107 nan 8.300 nan 0.000 0.485 48 M N -0.536 119.135 119.600 0.119 0.000 2.394 48 M HA -0.096 4.379 4.480 -0.009 0.000 0.264 48 M C 2.157 178.455 176.300 -0.003 0.000 1.073 48 M CA 1.055 56.392 55.300 0.062 0.000 1.111 48 M CB -1.448 31.356 32.600 0.341 0.000 1.401 48 M HN 0.068 nan 8.290 nan 0.000 0.448 49 S N 0.086 115.805 115.700 0.031 0.000 2.439 49 S HA -0.029 4.436 4.470 -0.009 0.000 0.224 49 S C 2.305 176.839 174.600 -0.110 0.000 1.029 49 S CA 1.008 59.201 58.200 -0.011 0.000 0.946 49 S CB -0.288 62.935 63.200 0.039 0.000 0.797 49 S HN 0.615 nan 8.310 nan 0.000 0.504 50 Q N 1.824 121.518 119.800 -0.178 0.000 1.921 50 Q HA -0.054 4.281 4.340 -0.009 0.000 0.208 50 Q C 2.103 177.848 176.000 -0.424 0.000 0.994 50 Q CA 1.906 57.547 55.803 -0.269 0.000 0.857 50 Q CB -1.513 27.058 28.738 -0.279 0.000 0.925 50 Q HN 0.362 nan 8.270 nan 0.000 0.421 51 L N 0.677 121.523 121.223 -0.628 0.000 2.149 51 L HA -0.338 3.997 4.340 -0.009 0.000 0.223 51 L C 2.588 179.283 176.870 -0.291 0.000 1.089 51 L CA 2.660 57.160 54.840 -0.566 0.000 0.800 51 L CB -0.815 40.917 42.059 -0.546 0.000 0.897 51 L HN 0.610 nan 8.230 nan 0.000 0.443 52 R N -0.351 120.025 120.500 -0.207 0.000 2.159 52 R HA -0.268 4.066 4.340 -0.009 0.000 0.252 52 R C 1.741 178.007 176.300 -0.057 0.000 1.144 52 R CA 2.251 58.289 56.100 -0.103 0.000 0.961 52 R CB -0.454 29.800 30.300 -0.077 0.000 0.877 52 R HN 0.775 nan 8.270 nan 0.000 0.444 53 D N -2.446 117.919 120.400 -0.058 0.000 2.289 53 D HA -0.095 4.539 4.640 -0.009 0.000 0.207 53 D C 0.996 177.359 176.300 0.106 0.000 0.966 53 D CA 0.825 54.834 54.000 0.016 0.000 0.868 53 D CB -0.527 40.283 40.800 0.017 0.000 0.943 53 D HN 0.439 nan 8.370 nan 0.000 0.514 54 H N 0.216 119.269 119.070 -0.029 0.000 2.568 54 H HA 0.207 4.758 4.556 -0.009 0.000 0.281 54 H C 0.638 175.964 175.328 -0.003 0.000 1.028 54 H CA 0.180 56.220 56.048 -0.014 0.000 1.199 54 H CB 0.053 29.794 29.762 -0.035 0.000 1.352 54 H HN 0.342 nan 8.280 nan 0.000 0.605 55 G N -0.225 108.636 108.800 0.102 0.000 2.375 55 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.663 55 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.663 55 G C -0.221 174.669 174.900 -0.017 0.000 1.391 55 G CA -0.363 44.777 45.100 0.067 0.000 0.949 55 G HN 0.133 nan 8.290 nan 0.000 0.646 56 D N -1.344 119.045 120.400 -0.018 0.000 2.190 56 D HA -0.072 4.562 4.640 -0.009 0.000 0.200 56 D C 1.515 177.695 176.300 -0.200 0.000 0.992 56 D CA 2.672 56.628 54.000 -0.074 0.000 0.854 56 D CB 0.147 40.955 40.800 0.014 0.000 0.936 56 D HN 1.147 nan 8.370 nan 0.000 0.462 57 V N -1.772 117.891 119.914 -0.419 0.000 2.733 57 V HA 0.617 4.731 4.120 -0.009 0.000 0.306 57 V C -0.417 175.474 176.094 -0.339 0.000 1.084 57 V CA -0.984 61.081 62.300 -0.392 0.000 0.905 57 V CB 2.070 33.587 31.823 -0.509 0.000 1.010 57 V HN -0.097 nan 8.190 nan 0.000 0.424 58 V N 1.740 121.575 119.914 -0.131 0.000 3.040 58 V HA 0.757 4.872 4.120 -0.009 0.000 0.312 58 V C -0.431 175.636 176.094 -0.045 0.000 1.115 58 V CA -1.017 61.251 62.300 -0.054 0.000 0.998 58 V CB 2.138 33.967 31.823 0.010 0.000 1.042 58 V HN 1.178 nan 8.190 nan 0.000 0.433 59 R N 2.550 123.012 120.500 -0.064 0.000 2.393 59 R HA 0.790 5.124 4.340 -0.009 0.000 0.310 59 R C -0.776 175.472 176.300 -0.086 0.000 0.968 59 R CA -0.619 55.365 56.100 -0.193 0.000 0.867 59 R CB 1.490 31.629 30.300 -0.268 0.000 1.124 59 R HN 0.976 nan 8.270 nan 0.000 0.450 60 I N -0.030 120.475 120.570 -0.110 0.000 2.785 60 I HA 0.550 4.715 4.170 -0.009 0.000 0.302 60 I C -1.192 175.005 176.117 0.133 0.000 1.069 60 I CA -1.161 60.119 61.300 -0.034 0.000 1.045 60 I CB 2.459 40.279 38.000 -0.300 0.000 1.236 60 I HN 0.396 nan 8.210 nan 0.000 0.429 61 K N 5.845 126.483 120.400 0.396 0.000 2.413 61 K HA 0.565 4.879 4.320 -0.009 0.000 0.257 61 K C -1.332 175.363 176.600 0.159 0.000 0.946 61 K CA -0.547 55.843 56.287 0.170 0.000 0.823 61 K CB 2.438 34.990 32.500 0.087 0.000 1.109 61 K HN 0.557 nan 8.250 nan 0.000 0.427 62 L N 3.512 124.791 121.223 0.093 0.000 2.288 62 L HA 0.301 4.636 4.340 -0.009 0.000 0.283 62 L C 0.940 177.836 176.870 0.044 0.000 1.072 62 L CA 0.035 54.914 54.840 0.066 0.000 0.862 62 L CB 0.234 42.321 42.059 0.047 0.000 1.245 62 L HN 1.028 nan 8.230 nan 0.000 0.432 63 G N 4.341 113.163 108.800 0.036 0.000 2.552 63 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.265 63 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.265 63 G C -1.790 173.124 174.900 0.023 0.000 1.234 63 G CA -0.198 44.918 45.100 0.027 0.000 0.944 63 G HN 0.499 nan 8.290 nan 0.000 0.568 64 P HA 0.026 nan 4.420 nan 0.000 0.215 64 P C 0.937 178.251 177.300 0.023 0.000 1.153 64 P CA 1.585 64.696 63.100 0.019 0.000 0.853 64 P CB 0.006 31.718 31.700 0.019 0.000 0.788 65 K N -0.422 119.994 120.400 0.027 0.000 2.144 65 K HA 0.336 4.650 4.320 -0.009 0.000 0.270 65 K C -0.036 176.579 176.600 0.026 0.000 1.005 65 K CA -0.229 56.076 56.287 0.030 0.000 0.932 65 K CB 0.727 33.249 32.500 0.037 0.000 1.021 65 K HN -0.017 nan 8.250 nan 0.000 0.462 66 T N -0.610 113.949 114.554 0.008 0.000 2.859 66 T HA 0.525 4.870 4.350 -0.009 0.000 0.281 66 T C -0.263 174.400 174.700 -0.063 0.000 1.005 66 T CA -1.015 61.055 62.100 -0.051 0.000 1.025 66 T CB 1.214 70.003 68.868 -0.132 0.000 0.977 66 T HN 0.383 nan 8.240 nan 0.000 0.458 67 V N 0.373 120.229 119.914 -0.097 0.000 3.040 67 V HA 0.789 4.904 4.120 -0.009 0.000 0.312 67 V C -1.864 174.158 176.094 -0.120 0.000 1.115 67 V CA -1.337 60.964 62.300 0.002 0.000 0.998 67 V CB 1.502 33.360 31.823 0.057 0.000 1.042 67 V HN 0.823 nan 8.190 nan 0.000 0.433 68 Y N 1.890 122.200 120.300 0.017 0.000 2.420 68 Y HA 0.865 5.410 4.550 -0.009 0.000 0.334 68 Y C 0.589 176.475 175.900 -0.024 0.000 1.094 68 Y CA -0.163 57.931 58.100 -0.009 0.000 1.126 68 Y CB 1.929 40.377 38.460 -0.019 0.000 1.217 68 Y HN 1.072 nan 8.280 nan 0.000 0.462 69 A N 1.916 124.790 122.820 0.090 0.000 2.342 69 A HA 0.753 5.068 4.320 -0.009 0.000 0.323 69 A C -1.429 176.152 177.584 -0.005 0.000 1.125 69 A CA -0.724 51.334 52.037 0.035 0.000 0.785 69 A CB 0.837 19.830 19.000 -0.012 0.000 1.221 69 A HN 0.535 nan 8.150 nan 0.000 0.463 70 V N 2.948 122.860 119.914 -0.003 0.000 2.313 70 V HA 0.328 4.443 4.120 -0.009 0.000 0.278 70 V C 1.026 177.091 176.094 -0.048 0.000 1.017 70 V CA 0.391 62.648 62.300 -0.071 0.000 0.823 70 V CB 1.066 32.799 31.823 -0.149 0.000 1.010 70 V HN 1.060 nan 8.190 nan 0.000 0.443 71 T N 0.145 114.660 114.554 -0.065 0.000 3.223 71 T HA 0.212 4.557 4.350 -0.009 0.000 0.259 71 T C 0.349 175.022 174.700 -0.044 0.000 1.015 71 T CA -0.330 61.744 62.100 -0.043 0.000 0.908 71 T CB -0.349 68.485 68.868 -0.056 0.000 1.054 71 T HN 0.461 nan 8.240 nan 0.000 0.567 72 N N 1.249 119.908 118.700 -0.068 0.000 2.399 72 N HA 0.314 5.049 4.740 -0.009 0.000 0.284 72 N C -2.487 172.978 175.510 -0.075 0.000 1.025 72 N CA -1.983 51.032 53.050 -0.057 0.000 0.885 72 N CB 2.727 41.183 38.487 -0.051 0.000 1.339 72 N HN -0.173 nan 8.380 nan 0.000 0.487 73 P HA -0.199 nan 4.420 nan 0.000 0.218 73 P C 0.487 177.767 177.300 -0.033 0.000 1.154 73 P CA 1.745 64.840 63.100 -0.009 0.000 0.872 73 P CB 0.454 32.168 31.700 0.022 0.000 0.790 74 E N -1.040 119.136 120.200 -0.041 0.000 2.031 74 E HA -0.153 4.191 4.350 -0.009 0.000 0.193 74 E C 1.847 178.351 176.600 -0.160 0.000 0.994 74 E CA 0.995 57.353 56.400 -0.070 0.000 0.800 74 E CB -0.769 28.908 29.700 -0.038 0.000 0.752 74 E HN 0.135 nan 8.360 nan 0.000 0.447 75 L N 0.986 122.121 121.223 -0.147 0.000 2.201 75 L HA -0.115 4.220 4.340 -0.009 0.000 0.212 75 L C 2.563 179.254 176.870 -0.298 0.000 1.105 75 L CA 1.786 56.516 54.840 -0.183 0.000 0.775 75 L CB -0.863 41.112 42.059 -0.140 0.000 0.913 75 L HN 0.294 nan 8.230 nan 0.000 0.440 76 T N -4.494 109.847 114.554 -0.355 0.000 2.951 76 T HA -0.032 4.312 4.350 -0.009 0.000 0.268 76 T C 1.959 176.330 174.700 -0.549 0.000 1.073 76 T CA 0.871 62.602 62.100 -0.615 0.000 1.134 76 T CB -0.714 67.767 68.868 -0.644 0.000 0.884 76 T HN 0.314 nan 8.240 nan 0.000 0.479 77 G N 1.035 109.560 108.800 -0.459 0.000 2.408 77 G HA2 0.239 4.193 3.960 -0.009 0.000 0.215 77 G HA3 0.239 4.193 3.960 -0.009 0.000 0.215 77 G C 1.865 176.417 174.900 -0.580 0.000 1.156 77 G CA 0.542 45.212 45.100 -0.717 0.000 0.793 77 G HN 0.664 nan 8.290 nan 0.000 0.535 78 A N 0.788 123.356 122.820 -0.421 0.000 1.858 78 A HA 0.044 4.359 4.320 -0.009 0.000 0.216 78 A C 2.371 179.849 177.584 -0.176 0.000 1.190 78 A CA 1.354 53.242 52.037 -0.249 0.000 0.617 78 A CB -0.653 18.248 19.000 -0.166 0.000 0.827 78 A HN 0.336 nan 8.150 nan 0.000 0.443 79 L N -0.783 120.283 121.223 -0.262 0.000 1.997 79 L HA -0.309 4.026 4.340 -0.009 0.000 0.216 79 L C 2.979 179.720 176.870 -0.215 0.000 1.074 79 L CA 1.783 56.412 54.840 -0.351 0.000 0.763 79 L CB -0.379 41.367 42.059 -0.522 0.000 0.890 79 L HN 0.463 nan 8.230 nan 0.000 0.434 80 A N -0.903 121.788 122.820 -0.216 0.000 1.929 80 A HA -0.113 4.202 4.320 -0.009 0.000 0.216 80 A C 2.027 179.590 177.584 -0.035 0.000 1.176 80 A CA 1.101 53.089 52.037 -0.082 0.000 0.628 80 A CB -0.513 18.457 19.000 -0.050 0.000 0.816 80 A HN 0.471 nan 8.150 nan 0.000 0.444 81 L N 0.078 121.249 121.223 -0.087 0.000 2.599 81 L HA 0.040 4.374 4.340 -0.009 0.000 0.230 81 L C 0.597 177.458 176.870 -0.014 0.000 1.141 81 L CA -0.158 54.651 54.840 -0.052 0.000 0.877 81 L CB -0.229 41.765 42.059 -0.109 0.000 1.009 81 L HN 0.322 nan 8.230 nan 0.000 0.447 82 N N 0.617 119.339 118.700 0.037 0.000 2.434 82 N HA 0.144 4.879 4.740 -0.009 0.000 0.272 82 N C -1.982 173.559 175.510 0.052 0.000 1.040 82 N CA -1.674 51.415 53.050 0.064 0.000 0.956 82 N CB 1.839 40.431 38.487 0.175 0.000 1.108 82 N HN -0.188 nan 8.380 nan 0.000 0.481 83 P HA 0.066 nan 4.420 nan 0.000 0.242 83 P C -0.028 177.198 177.300 -0.124 0.000 1.197 83 P CA 0.627 63.690 63.100 -0.063 0.000 0.765 83 P CB 0.369 32.031 31.700 -0.064 0.000 0.936 84 D N -1.705 118.556 120.400 -0.232 0.000 2.328 84 D HA 0.022 4.657 4.640 -0.009 0.000 0.226 84 D C -0.320 175.614 176.300 -0.610 0.000 1.066 84 D CA 0.423 54.167 54.000 -0.427 0.000 0.861 84 D CB 0.002 40.466 40.800 -0.560 0.000 0.912 84 D HN 0.285 nan 8.370 nan 0.000 0.521 85 Y N 0.163 120.438 120.300 -0.043 0.000 2.447 85 Y HA 0.214 4.758 4.550 -0.009 0.000 0.325 85 Y C 0.405 176.301 175.900 -0.007 0.000 0.976 85 Y CA -0.888 57.198 58.100 -0.022 0.000 1.280 85 Y CB 0.642 39.081 38.460 -0.036 0.000 1.104 85 Y HN -0.083 nan 8.280 nan 0.000 0.486 86 H N 1.983 121.077 119.070 0.040 0.000 2.671 86 H HA 0.227 4.778 4.556 -0.009 0.000 0.372 86 H C -0.027 175.288 175.328 -0.021 0.000 1.227 86 H CA -0.213 55.831 56.048 -0.007 0.000 1.426 86 H CB 0.958 30.709 29.762 -0.018 0.000 1.480 86 H HN 0.567 nan 8.280 nan 0.000 0.611 87 I N 3.756 124.503 120.570 0.295 0.000 3.712 87 I HA 0.168 4.333 4.170 -0.009 0.000 0.342 87 I C 1.447 177.512 176.117 -0.086 0.000 1.487 87 I CA 0.324 61.609 61.300 -0.024 0.000 1.179 87 I CB -0.206 37.639 38.000 -0.258 0.000 1.403 87 I HN 0.618 nan 8.210 nan 0.000 0.444 88 A N 1.242 124.062 122.820 -0.001 0.000 1.902 88 A HA 0.157 4.471 4.320 -0.009 0.000 0.217 88 A C 1.940 179.583 177.584 0.099 0.000 1.181 88 A CA 0.835 52.893 52.037 0.036 0.000 0.623 88 A CB -1.051 17.938 19.000 -0.019 0.000 0.818 88 A HN 0.630 nan 8.150 nan 0.000 0.443 89 G N 0.667 109.488 108.800 0.035 0.000 2.195 89 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.256 89 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.256 89 G C -0.609 174.377 174.900 0.142 0.000 0.817 89 G CA 0.134 45.262 45.100 0.047 0.000 1.235 89 G HN 0.481 nan 8.290 nan 0.000 0.358 90 P HA -0.234 nan 4.420 nan 0.000 0.225 90 P C 0.865 178.220 177.300 0.092 0.000 1.155 90 P CA 1.413 64.571 63.100 0.096 0.000 0.863 90 P CB 0.052 31.797 31.700 0.076 0.000 0.774 91 L N -4.096 117.191 121.223 0.107 0.000 2.999 91 L HA 0.370 4.704 4.340 -0.009 0.000 0.263 91 L C 1.053 178.003 176.870 0.133 0.000 1.320 91 L CA -0.337 54.548 54.840 0.075 0.000 0.913 91 L CB -0.091 41.992 42.059 0.041 0.000 1.296 91 L HN 0.045 nan 8.230 nan 0.000 0.546 92 W N -0.349 120.919 121.300 -0.055 0.000 5.194 92 W HA 0.065 4.720 4.660 -0.009 0.000 0.160 92 W C 1.525 178.017 176.519 -0.044 0.000 1.096 92 W CA 0.004 57.312 57.345 -0.061 0.000 1.802 92 W CB 0.596 30.019 29.460 -0.061 0.000 0.525 92 W HN 0.018 nan 8.180 nan 0.000 1.087 93 E N 0.513 120.933 120.200 0.368 0.000 2.502 93 E HA 0.016 4.360 4.350 -0.009 0.000 0.194 93 E C 1.078 177.708 176.600 0.049 0.000 1.062 93 E CA 0.648 57.185 56.400 0.229 0.000 0.867 93 E CB 0.268 30.146 29.700 0.297 0.000 0.888 93 E HN 0.115 nan 8.360 nan 0.000 0.510 94 S N -0.631 115.074 115.700 0.010 0.000 2.496 94 S HA -0.022 4.443 4.470 -0.009 0.000 0.224 94 S C 1.812 176.367 174.600 -0.074 0.000 0.996 94 S CA 0.754 58.944 58.200 -0.017 0.000 0.927 94 S CB 0.435 63.629 63.200 -0.010 0.000 0.774 94 S HN 0.394 nan 8.310 nan 0.000 0.524 95 L N 0.548 121.679 121.223 -0.153 0.000 2.500 95 L HA 0.563 4.898 4.340 -0.009 0.000 0.219 95 L C 2.264 178.966 176.870 -0.281 0.000 1.057 95 L CA 1.265 55.959 54.840 -0.243 0.000 0.854 95 L CB -1.804 40.035 42.059 -0.367 0.000 1.078 95 L HN 0.460 nan 8.230 nan 0.000 0.480 96 E N 0.370 120.370 120.200 -0.333 0.000 2.274 96 E HA 0.104 4.448 4.350 -0.009 0.000 0.194 96 E C 2.357 178.912 176.600 -0.074 0.000 0.996 96 E CA 1.232 57.462 56.400 -0.283 0.000 0.840 96 E CB -0.970 28.584 29.700 -0.244 0.000 0.772 96 E HN 0.792 nan 8.360 nan 0.000 0.491 97 G N -0.430 108.343 108.800 -0.045 0.000 2.511 97 G HA2 0.205 4.159 3.960 -0.009 0.000 0.217 97 G HA3 0.205 4.159 3.960 -0.009 0.000 0.217 97 G C 1.735 176.623 174.900 -0.020 0.000 1.133 97 G CA 1.403 46.498 45.100 -0.009 0.000 0.792 97 G HN 0.977 nan 8.290 nan 0.000 0.539 98 L N -0.146 121.048 121.223 -0.047 0.000 2.357 98 L HA 0.662 4.996 4.340 -0.009 0.000 0.211 98 L C 3.064 179.917 176.870 -0.028 0.000 1.075 98 L CA 1.349 56.169 54.840 -0.033 0.000 0.830 98 L CB -1.423 40.610 42.059 -0.043 0.000 0.996 98 L HN 0.426 nan 8.230 nan 0.000 0.467 99 L N -0.016 121.165 121.223 -0.069 0.000 2.642 99 L HA 0.424 4.759 4.340 -0.009 0.000 0.236 99 L C 1.978 178.854 176.870 0.010 0.000 1.169 99 L CA 1.495 56.305 54.840 -0.051 0.000 0.851 99 L CB -1.973 39.996 42.059 -0.150 0.000 0.968 99 L HN 0.659 nan 8.230 nan 0.000 0.453 100 G N -1.870 106.936 108.800 0.009 0.000 3.782 100 G HA2 0.529 4.484 3.960 -0.009 0.000 0.288 100 G HA3 0.529 4.484 3.960 -0.009 0.000 0.288 100 G C 0.800 175.709 174.900 0.014 0.000 1.300 100 G CA 1.152 46.267 45.100 0.024 0.000 1.261 100 G HN 1.111 nan 8.290 nan 0.000 0.591 101 K N -2.073 118.341 120.400 0.024 0.000 1.503 101 K HA 0.281 4.596 4.320 -0.009 0.000 0.103 101 K C 1.690 178.322 176.600 0.053 0.000 2.473 101 K CA 1.411 57.704 56.287 0.010 0.000 1.092 101 K CB -0.949 31.547 32.500 -0.007 0.000 2.753 101 K HN 0.550 nan 8.250 nan 0.000 0.353 102 E N 0.726 120.964 120.200 0.063 0.000 2.072 102 E HA 0.371 4.716 4.350 -0.009 0.000 0.191 102 E C 2.083 178.799 176.600 0.193 0.000 0.985 102 E CA 2.600 59.072 56.400 0.121 0.000 0.801 102 E CB -0.391 29.362 29.700 0.088 0.000 0.750 102 E HN 1.352 nan 8.360 nan 0.000 0.452 103 G N -1.346 107.538 108.800 0.141 0.000 3.009 103 G HA2 0.263 4.218 3.960 -0.009 0.000 0.193 103 G HA3 0.263 4.218 3.960 -0.009 0.000 0.193 103 G C 1.424 176.424 174.900 0.166 0.000 1.636 103 G CA 0.533 45.739 45.100 0.176 0.000 0.832 103 G HN 0.396 nan 8.290 nan 0.000 0.795 104 V N 1.574 121.556 119.914 0.114 0.000 2.353 104 V HA 0.058 4.172 4.120 -0.009 0.000 0.260 104 V C 1.752 177.929 176.094 0.139 0.000 1.091 104 V CA 3.005 65.379 62.300 0.123 0.000 1.088 104 V CB -1.464 30.422 31.823 0.104 0.000 0.672 104 V HN 2.118 nan 8.190 nan 0.000 0.455 105 A N -2.125 120.762 122.820 0.112 0.000 5.848 105 A HA -0.126 4.188 4.320 -0.009 0.000 0.205 105 A C 0.290 177.917 177.584 0.072 0.000 2.523 105 A CA 0.052 52.142 52.037 0.089 0.000 0.691 105 A CB -1.708 17.357 19.000 0.107 0.000 0.726 105 A HN 0.484 nan 8.150 nan 0.000 0.320 106 T N 1.619 116.210 114.554 0.062 0.000 2.736 106 T HA 0.575 4.920 4.350 -0.009 0.000 0.275 106 T C 0.959 175.713 174.700 0.090 0.000 0.962 106 T CA 2.158 64.296 62.100 0.064 0.000 1.214 106 T CB -0.983 67.916 68.868 0.052 0.000 0.904 106 T HN 2.605 nan 8.240 nan 0.000 0.529 107 A N 3.476 126.354 122.820 0.097 0.000 5.588 107 A HA 0.023 4.337 4.320 -0.009 0.000 0.237 107 A C 0.183 177.873 177.584 0.177 0.000 2.358 107 A CA 0.225 52.341 52.037 0.132 0.000 0.707 107 A CB -1.344 17.731 19.000 0.126 0.000 0.923 107 A HN 1.235 nan 8.150 nan 0.000 0.329 108 N N -0.925 117.883 118.700 0.181 0.000 6.234 108 N HA 0.415 5.150 4.740 -0.009 0.000 0.139 108 N C 0.086 175.675 175.510 0.131 0.000 0.983 108 N CA 1.091 54.256 53.050 0.192 0.000 1.045 108 N CB -0.217 38.471 38.487 0.335 0.000 1.500 108 N HN 2.755 nan 8.380 nan 0.000 0.844 109 G N 3.230 112.068 108.800 0.063 0.000 1.969 109 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.238 109 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.238 109 G C -1.369 173.515 174.900 -0.027 0.000 0.690 109 G CA 0.488 45.569 45.100 -0.032 0.000 0.979 109 G HN 0.637 nan 8.290 nan 0.000 0.375 110 P HA 0.059 nan 4.420 nan 0.000 0.231 110 P C 1.394 178.610 177.300 -0.140 0.000 1.257 110 P CA -0.036 63.241 63.100 0.293 0.000 0.656 110 P CB 0.673 32.483 31.700 0.184 0.000 0.993 111 L N -1.208 119.955 121.223 -0.101 0.000 2.674 111 L HA 0.137 4.472 4.340 -0.009 0.000 0.182 111 L C 2.444 179.120 176.870 -0.323 0.000 1.867 111 L CA 0.654 55.358 54.840 -0.227 0.000 2.994 111 L CB -1.193 40.824 42.059 -0.070 0.000 2.945 111 L HN 0.687 nan 8.230 nan 0.000 0.729 112 H N 0.082 119.152 119.070 -0.002 0.000 4.410 112 H HA -0.468 4.082 4.556 -0.009 0.000 0.076 112 H C 1.333 176.660 175.328 -0.001 0.000 0.506 112 H CA 3.384 59.435 56.048 0.006 0.000 1.398 112 H CB -0.916 28.859 29.762 0.021 0.000 1.441 112 H HN 0.645 nan 8.280 nan 0.000 0.862 113 R N -0.401 119.995 120.500 -0.174 0.000 1.206 113 R HA -0.447 3.888 4.340 -0.009 0.000 0.020 113 R C 3.050 179.536 176.300 0.310 0.000 0.960 113 R CA 5.090 61.190 56.100 -0.001 0.000 1.963 113 R CB -2.884 27.402 30.300 -0.025 0.000 0.163 113 R HN 1.878 nan 8.270 nan 0.000 0.724 114 R N -0.729 119.909 120.500 0.230 0.000 2.362 114 R HA -0.365 3.969 4.340 -0.009 0.000 0.211 114 R C 2.376 178.756 176.300 0.133 0.000 1.022 114 R CA 3.405 59.594 56.100 0.150 0.000 0.630 114 R CB -2.156 28.208 30.300 0.106 0.000 0.874 114 R HN 1.129 nan 8.270 nan 0.000 0.324 115 Q N 0.558 120.442 119.800 0.141 0.000 2.476 115 Q HA 0.027 4.362 4.340 -0.009 0.000 0.215 115 Q C 0.487 176.573 176.000 0.144 0.000 0.966 115 Q CA 0.463 56.311 55.803 0.074 0.000 0.976 115 Q CB 0.282 28.994 28.738 -0.042 0.000 0.988 115 Q HN 0.518 nan 8.270 nan 0.000 0.526 116 R N -1.120 119.471 120.500 0.151 0.000 2.549 116 R HA 0.112 4.447 4.340 -0.009 0.000 0.399 116 R C 0.938 177.293 176.300 0.092 0.000 0.964 116 R CA -0.110 56.062 56.100 0.121 0.000 1.173 116 R CB 0.242 30.609 30.300 0.112 0.000 1.535 116 R HN 0.076 nan 8.270 nan 0.000 0.551 117 R N 1.053 121.602 120.500 0.082 0.000 2.276 117 R HA 0.042 4.377 4.340 -0.009 0.000 0.196 117 R C 0.487 176.832 176.300 0.075 0.000 0.961 117 R CA 0.925 57.068 56.100 0.071 0.000 1.024 117 R CB 0.166 30.500 30.300 0.056 0.000 0.940 117 R HN -0.088 nan 8.270 nan 0.000 0.480 118 T N 1.721 116.319 114.554 0.074 0.000 2.680 118 T HA -0.196 4.149 4.350 -0.009 0.000 0.268 118 T C 1.798 176.545 174.700 0.078 0.000 1.033 118 T CA 1.835 63.973 62.100 0.065 0.000 1.152 118 T CB -0.167 68.739 68.868 0.064 0.000 0.859 118 T HN 0.249 nan 8.240 nan 0.000 0.452 119 I N 0.755 121.396 120.570 0.118 0.000 2.315 119 I HA -0.201 3.963 4.170 -0.009 0.000 0.248 119 I C 2.833 179.094 176.117 0.240 0.000 1.117 119 I CA 1.204 62.621 61.300 0.196 0.000 1.404 119 I CB -0.482 37.664 38.000 0.243 0.000 1.071 119 I HN 0.291 nan 8.210 nan 0.000 0.419 120 Q N 0.552 120.461 119.800 0.182 0.000 2.096 120 Q HA -0.237 4.097 4.340 -0.009 0.000 0.208 120 Q C -0.380 175.696 176.000 0.126 0.000 0.993 120 Q CA 2.191 58.098 55.803 0.174 0.000 0.862 120 Q CB -1.193 27.612 28.738 0.112 0.000 0.915 120 Q HN 0.414 nan 8.270 nan 0.000 0.416 121 P HA -0.197 nan 4.420 nan 0.000 0.217 121 P C 0.475 177.755 177.300 -0.033 0.000 1.148 121 P CA 1.923 65.030 63.100 0.012 0.000 0.828 121 P CB -0.022 31.679 31.700 0.001 0.000 0.783 122 A N -2.496 120.269 122.820 -0.091 0.000 2.081 122 A HA 0.063 4.378 4.320 -0.009 0.000 0.214 122 A C 1.385 178.733 177.584 -0.393 0.000 1.158 122 A CA 0.724 52.599 52.037 -0.270 0.000 0.724 122 A CB -1.047 17.667 19.000 -0.477 0.000 0.826 122 A HN 0.143 nan 8.150 nan 0.000 0.463 123 F N 0.069 120.073 119.950 0.090 0.000 2.654 123 F HA 0.282 4.805 4.527 -0.006 0.000 0.303 123 F C 1.274 177.180 175.800 0.176 0.000 1.099 123 F CA -0.471 57.605 58.000 0.128 0.000 1.270 123 F CB 0.307 39.348 39.000 0.068 0.000 1.024 123 F HN -0.021 nan 8.300 nan 0.000 0.548 124 R N 0.041 120.675 120.500 0.223 0.000 2.668 124 R HA 0.221 4.555 4.340 -0.009 0.000 0.268 124 R C 1.061 177.377 176.300 0.026 0.000 1.232 124 R CA -0.523 55.664 56.100 0.146 0.000 1.166 124 R CB 0.247 30.583 30.300 0.059 0.000 1.179 124 R HN 0.112 nan 8.270 nan 0.000 0.606 125 L N 1.002 122.115 121.223 -0.184 0.000 2.465 125 L HA -0.132 4.203 4.340 -0.009 0.000 0.224 125 L C 1.643 178.450 176.870 -0.105 0.000 1.145 125 L CA 1.271 55.945 54.840 -0.276 0.000 0.834 125 L CB -0.476 41.361 42.059 -0.370 0.000 0.944 125 L HN 0.625 nan 8.230 nan 0.000 0.451 126 D N -0.311 120.035 120.400 -0.090 0.000 2.213 126 D HA -0.033 4.602 4.640 -0.009 0.000 0.205 126 D C 1.895 178.095 176.300 -0.166 0.000 0.961 126 D CA 1.102 55.040 54.000 -0.104 0.000 0.853 126 D CB 0.101 40.852 40.800 -0.081 0.000 0.967 126 D HN 0.312 nan 8.370 nan 0.000 0.496 127 A N 1.093 123.807 122.820 -0.175 0.000 2.275 127 A HA 0.221 4.535 4.320 -0.009 0.000 0.212 127 A C 2.228 179.427 177.584 -0.641 0.000 1.201 127 A CA -0.213 51.603 52.037 -0.367 0.000 0.843 127 A CB -0.621 18.215 19.000 -0.275 0.000 0.873 127 A HN 0.356 nan 8.150 nan 0.000 0.492 128 I N -2.943 117.487 120.570 -0.233 0.000 2.480 128 I HA 0.067 4.232 4.170 -0.009 0.000 0.251 128 I C -1.046 174.847 176.117 -0.374 0.000 1.124 128 I CA 0.476 61.777 61.300 0.002 0.000 1.444 128 I CB -1.390 36.835 38.000 0.375 0.000 1.098 128 I HN -0.046 nan 8.210 nan 0.000 0.428 129 P HA -0.049 nan 4.420 nan 0.000 0.225 129 P C 1.414 178.314 177.300 -0.665 0.000 1.148 129 P CA 1.661 64.034 63.100 -1.211 0.000 0.779 129 P CB 0.034 31.258 31.700 -0.792 0.000 0.780 130 A N -2.217 120.287 122.820 -0.527 0.000 2.123 130 A HA -0.049 4.265 4.320 -0.009 0.000 0.214 130 A C 1.571 179.023 177.584 -0.221 0.000 1.152 130 A CA 0.720 52.525 52.037 -0.387 0.000 0.728 130 A CB -1.223 17.515 19.000 -0.438 0.000 0.814 130 A HN 0.222 nan 8.150 nan 0.000 0.464 131 Y N -0.791 119.462 120.300 -0.079 0.000 2.503 131 Y HA 0.105 4.651 4.550 -0.006 0.000 0.278 131 Y C 2.615 178.512 175.900 -0.005 0.000 1.111 131 Y CA -0.152 57.958 58.100 0.016 0.000 1.270 131 Y CB -0.306 38.242 38.460 0.147 0.000 1.063 131 Y HN 0.363 nan 8.280 nan 0.000 0.548 132 G N 2.370 111.190 108.800 0.034 0.000 2.759 132 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.224 132 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.224 132 G C -0.829 174.127 174.900 0.093 0.000 1.173 132 G CA 1.594 46.728 45.100 0.057 0.000 0.770 132 G HN 0.290 nan 8.290 nan 0.000 0.626 133 P HA -0.044 nan 4.420 nan 0.000 0.215 133 P C 2.022 179.358 177.300 0.059 0.000 1.153 133 P CA 0.991 64.124 63.100 0.055 0.000 0.853 133 P CB -0.125 31.596 31.700 0.035 0.000 0.788 134 I N -2.282 118.332 120.570 0.074 0.000 2.286 134 I HA -0.231 3.933 4.170 -0.009 0.000 0.248 134 I C 2.390 178.524 176.117 0.028 0.000 1.115 134 I CA 1.427 62.761 61.300 0.056 0.000 1.392 134 I CB -0.653 37.399 38.000 0.087 0.000 1.065 134 I HN -0.037 nan 8.210 nan 0.000 0.418 135 M N 0.636 120.263 119.600 0.045 0.000 2.091 135 M HA -0.226 4.249 4.480 -0.009 0.000 0.259 135 M C 2.271 178.549 176.300 -0.037 0.000 1.076 135 M CA 2.054 57.353 55.300 -0.003 0.000 1.111 135 M CB -0.829 31.792 32.600 0.036 0.000 1.291 135 M HN 0.153 nan 8.290 nan 0.000 0.417 136 E N 0.316 120.520 120.200 0.007 0.000 2.136 136 E HA -0.290 4.055 4.350 -0.009 0.000 0.202 136 E C 1.846 178.443 176.600 -0.005 0.000 1.019 136 E CA 1.955 58.350 56.400 -0.007 0.000 0.819 136 E CB -0.384 29.386 29.700 0.116 0.000 0.739 136 E HN 0.554 nan 8.360 nan 0.000 0.458 137 E N 0.481 120.696 120.200 0.025 0.000 2.150 137 E HA -0.222 4.123 4.350 -0.009 0.000 0.193 137 E C 1.884 178.460 176.600 -0.039 0.000 0.985 137 E CA 0.793 57.203 56.400 0.017 0.000 0.814 137 E CB 0.192 29.895 29.700 0.005 0.000 0.752 137 E HN 0.120 nan 8.360 nan 0.000 0.466 138 E N 0.427 120.583 120.200 -0.073 0.000 2.072 138 E HA -0.096 4.249 4.350 -0.009 0.000 0.190 138 E C 1.799 178.303 176.600 -0.159 0.000 0.982 138 E CA 0.911 57.247 56.400 -0.106 0.000 0.803 138 E CB -0.254 29.388 29.700 -0.097 0.000 0.755 138 E HN 0.354 nan 8.360 nan 0.000 0.453 139 A N 1.827 124.521 122.820 -0.211 0.000 1.827 139 A HA -0.207 4.108 4.320 -0.009 0.000 0.215 139 A C 1.896 179.306 177.584 -0.290 0.000 1.212 139 A CA 1.675 53.529 52.037 -0.306 0.000 0.624 139 A CB -1.270 17.474 19.000 -0.427 0.000 0.853 139 A HN 0.307 nan 8.150 nan 0.000 0.450 140 H N -0.014 118.993 119.070 -0.105 0.000 2.501 140 H HA -0.157 4.394 4.556 -0.010 0.000 0.296 140 H C 2.328 177.583 175.328 -0.121 0.000 1.115 140 H CA 1.348 57.334 56.048 -0.104 0.000 1.242 140 H CB -0.764 28.955 29.762 -0.071 0.000 1.363 140 H HN 0.540 nan 8.280 nan 0.000 0.537 141 A N 0.822 123.609 122.820 -0.054 0.000 1.902 141 A HA -0.110 4.204 4.320 -0.009 0.000 0.217 141 A C 2.439 179.926 177.584 -0.161 0.000 1.181 141 A CA 1.068 53.054 52.037 -0.086 0.000 0.623 141 A CB -0.537 18.404 19.000 -0.099 0.000 0.818 141 A HN 0.207 nan 8.150 nan 0.000 0.443 142 L N -0.195 120.856 121.223 -0.287 0.000 2.201 142 L HA -0.093 4.241 4.340 -0.009 0.000 0.212 142 L C 2.592 179.205 176.870 -0.428 0.000 1.105 142 L CA 2.085 56.592 54.840 -0.555 0.000 0.775 142 L CB -1.145 40.390 42.059 -0.872 0.000 0.913 142 L HN 0.338 nan 8.230 nan 0.000 0.440 143 T N -0.841 113.588 114.554 -0.209 0.000 2.788 143 T HA -0.183 4.162 4.350 -0.009 0.000 0.268 143 T C 1.671 176.385 174.700 0.023 0.000 1.044 143 T CA 1.588 63.638 62.100 -0.084 0.000 1.139 143 T CB -0.063 68.764 68.868 -0.068 0.000 0.867 143 T HN 0.458 nan 8.240 nan 0.000 0.454 144 E N -0.071 120.138 120.200 0.015 0.000 2.340 144 E HA 0.131 4.475 4.350 -0.009 0.000 0.194 144 E C 2.298 178.957 176.600 0.097 0.000 0.996 144 E CA 0.017 56.456 56.400 0.065 0.000 0.869 144 E CB 0.105 29.823 29.700 0.029 0.000 0.835 144 E HN 0.254 nan 8.360 nan 0.000 0.493 145 R N 0.229 120.757 120.500 0.046 0.000 2.073 145 R HA -0.062 4.273 4.340 -0.009 0.000 0.229 145 R C -0.070 176.390 176.300 0.265 0.000 1.120 145 R CA 0.780 56.926 56.100 0.076 0.000 0.967 145 R CB 0.263 30.532 30.300 -0.052 0.000 0.862 145 R HN 0.009 nan 8.270 nan 0.000 0.436 146 W N 1.727 123.126 121.300 0.165 0.000 2.335 146 W HA 0.363 5.018 4.660 -0.008 0.000 0.307 146 W C -0.282 176.362 176.519 0.208 0.000 1.117 146 W CA -0.812 56.642 57.345 0.183 0.000 1.228 146 W CB 0.874 30.497 29.460 0.270 0.000 1.240 146 W HN 0.113 nan 8.180 nan 0.000 0.468 147 Q N 2.826 122.792 119.800 0.276 0.000 2.359 147 Q HA 0.476 4.810 4.340 -0.009 0.000 0.275 147 Q C -2.234 173.707 176.000 -0.099 0.000 1.082 147 Q CA -2.124 53.761 55.803 0.136 0.000 0.849 147 Q CB 1.274 30.082 28.738 0.115 0.000 1.377 147 Q HN 0.059 nan 8.270 nan 0.000 0.452 148 P HA 0.116 nan 4.420 nan 0.000 0.268 148 P C 0.557 177.764 177.300 -0.155 0.000 1.205 148 P CA 1.001 63.925 63.100 -0.293 0.000 0.771 148 P CB 0.472 32.027 31.700 -0.243 0.000 0.858 149 G N 2.129 110.834 108.800 -0.159 0.000 2.490 149 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.214 149 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.214 149 G C 0.186 175.032 174.900 -0.089 0.000 1.151 149 G CA -0.088 44.950 45.100 -0.103 0.000 0.684 149 G HN 0.689 nan 8.290 nan 0.000 0.518 150 K N 2.642 122.993 120.400 -0.082 0.000 2.285 150 K HA 0.504 4.819 4.320 -0.009 0.000 0.286 150 K C 0.978 177.516 176.600 -0.104 0.000 1.072 150 K CA 0.387 56.632 56.287 -0.070 0.000 0.913 150 K CB 0.431 32.910 32.500 -0.035 0.000 1.067 150 K HN 0.494 nan 8.250 nan 0.000 0.479 151 T N 0.618 115.108 114.554 -0.106 0.000 2.946 151 T HA 0.061 4.406 4.350 -0.009 0.000 0.311 151 T C 0.199 174.788 174.700 -0.184 0.000 1.063 151 T CA -0.703 61.315 62.100 -0.137 0.000 1.139 151 T CB 0.572 69.374 68.868 -0.111 0.000 0.994 151 T HN 0.201 nan 8.240 nan 0.000 0.547 152 V N 3.703 123.442 119.914 -0.292 0.000 2.509 152 V HA 0.269 4.384 4.120 -0.009 0.000 0.284 152 V C 0.615 176.536 176.094 -0.288 0.000 1.047 152 V CA -0.747 61.292 62.300 -0.436 0.000 0.952 152 V CB 1.376 32.612 31.823 -0.979 0.000 0.988 152 V HN 0.997 nan 8.190 nan 0.000 0.469 153 D N 3.579 123.868 120.400 -0.186 0.000 2.453 153 D HA 0.362 4.996 4.640 -0.009 0.000 0.223 153 D C 1.031 177.269 176.300 -0.102 0.000 1.183 153 D CA 0.230 54.159 54.000 -0.118 0.000 0.933 153 D CB 1.355 42.118 40.800 -0.061 0.000 1.038 153 D HN 0.601 nan 8.370 nan 0.000 0.513 154 A N 3.134 125.866 122.820 -0.146 0.000 1.903 154 A HA -0.238 4.077 4.320 -0.009 0.000 0.219 154 A C 2.119 179.667 177.584 -0.060 0.000 1.191 154 A CA 2.074 54.038 52.037 -0.122 0.000 0.638 154 A CB -0.651 18.243 19.000 -0.177 0.000 0.823 154 A HN 0.571 nan 8.150 nan 0.000 0.451 155 T N -0.927 113.579 114.554 -0.081 0.000 2.708 155 T HA -0.128 4.217 4.350 -0.009 0.000 0.266 155 T C 2.288 176.985 174.700 -0.005 0.000 1.037 155 T CA 1.786 63.847 62.100 -0.065 0.000 1.146 155 T CB -0.324 68.482 68.868 -0.102 0.000 0.865 155 T HN 0.499 nan 8.240 nan 0.000 0.435 156 S N 0.125 115.825 115.700 -0.000 0.000 2.362 156 S HA -0.043 4.422 4.470 -0.009 0.000 0.221 156 S C 2.105 176.783 174.600 0.130 0.000 1.032 156 S CA 0.911 59.136 58.200 0.043 0.000 0.973 156 S CB -0.202 63.008 63.200 0.016 0.000 0.849 156 S HN 0.355 nan 8.310 nan 0.000 0.465 157 E N 0.764 121.046 120.200 0.137 0.000 2.150 157 E HA 0.037 4.382 4.350 -0.009 0.000 0.193 157 E C 2.197 178.941 176.600 0.240 0.000 0.985 157 E CA 0.839 57.383 56.400 0.239 0.000 0.814 157 E CB -0.202 29.717 29.700 0.366 0.000 0.752 157 E HN 0.338 nan 8.360 nan 0.000 0.466 158 S N -0.702 115.110 115.700 0.186 0.000 2.371 158 S HA -0.054 4.411 4.470 -0.009 0.000 0.224 158 S C 1.482 176.156 174.600 0.125 0.000 1.029 158 S CA 0.428 58.714 58.200 0.143 0.000 0.978 158 S CB -0.302 62.946 63.200 0.080 0.000 0.833 158 S HN 0.344 nan 8.310 nan 0.000 0.466 159 F N 2.357 122.315 119.950 0.014 0.000 2.333 159 F HA 0.006 4.529 4.527 -0.008 0.000 0.300 159 F C 2.256 178.067 175.800 0.018 0.000 1.083 159 F CA 1.073 59.077 58.000 0.007 0.000 1.395 159 F CB -0.006 38.987 39.000 -0.011 0.000 1.056 159 F HN 0.041 nan 8.300 nan 0.000 0.529 160 R N -0.502 120.071 120.500 0.123 0.000 2.057 160 R HA -0.049 4.286 4.340 -0.009 0.000 0.224 160 R C 2.107 178.395 176.300 -0.021 0.000 1.136 160 R CA 1.424 57.556 56.100 0.054 0.000 0.968 160 R CB -0.467 29.892 30.300 0.097 0.000 0.863 160 R HN 0.179 nan 8.270 nan 0.000 0.433 161 V N 1.699 121.604 119.914 -0.015 0.000 2.568 161 V HA -0.232 3.882 4.120 -0.009 0.000 0.253 161 V C 2.420 178.473 176.094 -0.069 0.000 1.072 161 V CA 1.715 63.981 62.300 -0.056 0.000 1.084 161 V CB -0.810 30.968 31.823 -0.074 0.000 0.676 161 V HN 0.469 nan 8.190 nan 0.000 0.469 162 A N 0.561 123.327 122.820 -0.091 0.000 1.829 162 A HA -0.189 4.126 4.320 -0.009 0.000 0.216 162 A C 2.385 179.891 177.584 -0.130 0.000 1.207 162 A CA 2.449 54.407 52.037 -0.132 0.000 0.622 162 A CB -0.987 17.867 19.000 -0.244 0.000 0.846 162 A HN 0.315 nan 8.150 nan 0.000 0.447 163 V N 0.554 120.340 119.914 -0.212 0.000 2.332 163 V HA -0.324 3.791 4.120 -0.009 0.000 0.248 163 V C 2.646 178.712 176.094 -0.047 0.000 1.055 163 V CA 2.352 64.564 62.300 -0.148 0.000 1.038 163 V CB -1.110 30.609 31.823 -0.173 0.000 0.651 163 V HN 0.513 nan 8.190 nan 0.000 0.450 164 R N -0.089 120.387 120.500 -0.039 0.000 2.080 164 R HA -0.149 4.185 4.340 -0.009 0.000 0.236 164 R C 2.284 178.589 176.300 0.008 0.000 1.137 164 R CA 1.786 57.881 56.100 -0.010 0.000 0.943 164 R CB -0.911 29.370 30.300 -0.031 0.000 0.846 164 R HN 0.437 nan 8.270 nan 0.000 0.431 165 V N 1.336 121.246 119.914 -0.006 0.000 2.287 165 V HA -0.272 3.842 4.120 -0.009 0.000 0.248 165 V C 2.571 178.737 176.094 0.120 0.000 1.053 165 V CA 2.042 64.350 62.300 0.015 0.000 1.027 165 V CB -0.910 30.884 31.823 -0.048 0.000 0.646 165 V HN 0.448 nan 8.190 nan 0.000 0.447 166 A N 0.113 123.020 122.820 0.145 0.000 1.845 166 A HA -0.147 4.168 4.320 -0.009 0.000 0.215 166 A C 2.450 180.084 177.584 0.083 0.000 1.195 166 A CA 2.454 54.619 52.037 0.214 0.000 0.616 166 A CB -1.077 18.006 19.000 0.139 0.000 0.832 166 A HN 0.582 nan 8.150 nan 0.000 0.443 167 A N -0.437 122.409 122.820 0.043 0.000 1.877 167 A HA -0.174 4.141 4.320 -0.009 0.000 0.216 167 A C 2.233 179.842 177.584 0.041 0.000 1.186 167 A CA 1.583 53.635 52.037 0.024 0.000 0.620 167 A CB -0.512 18.506 19.000 0.029 0.000 0.822 167 A HN 0.537 nan 8.150 nan 0.000 0.443 168 R N -1.423 119.128 120.500 0.086 0.000 2.189 168 R HA -0.077 4.258 4.340 -0.009 0.000 0.223 168 R C 2.003 178.351 176.300 0.081 0.000 1.092 168 R CA 1.155 57.339 56.100 0.139 0.000 0.989 168 R CB -0.501 29.891 30.300 0.154 0.000 0.876 168 R HN 0.616 nan 8.270 nan 0.000 0.457 169 C N -0.051 119.256 119.300 0.011 0.000 2.541 169 C HA 0.133 4.588 4.460 -0.009 0.000 0.284 169 C C 2.192 176.962 174.990 -0.368 0.000 1.341 169 C CA 0.098 59.021 59.018 -0.158 0.000 1.732 169 C CB -0.342 27.335 27.740 -0.105 0.000 2.126 169 C HN 0.387 nan 8.230 nan 0.000 0.505 170 L N 0.512 121.557 121.223 -0.297 0.000 2.610 170 L HA 0.220 4.555 4.340 -0.009 0.000 0.232 170 L C -0.426 176.363 176.870 -0.134 0.000 1.149 170 L CA 0.894 55.557 54.840 -0.294 0.000 0.872 170 L CB -0.440 41.472 42.059 -0.244 0.000 0.992 170 L HN 0.335 nan 8.230 nan 0.000 0.447 171 L N -0.768 120.411 121.223 -0.074 0.000 2.611 171 L HA 0.467 4.801 4.340 -0.009 0.000 0.260 171 L C -0.846 176.012 176.870 -0.020 0.000 0.924 171 L CA -0.647 54.167 54.840 -0.044 0.000 0.901 171 L CB 1.898 43.928 42.059 -0.048 0.000 1.369 171 L HN -0.069 nan 8.230 nan 0.000 0.415 172 R N 0.603 121.083 120.500 -0.033 0.000 2.888 172 R HA 0.905 5.240 4.340 -0.009 0.000 0.266 172 R C 0.224 176.432 176.300 -0.154 0.000 1.020 172 R CA -0.213 55.868 56.100 -0.031 0.000 0.963 172 R CB 2.288 32.611 30.300 0.039 0.000 1.197 172 R HN 0.881 nan 8.270 nan 0.000 0.481 173 G N 0.417 109.051 108.800 -0.277 0.000 2.893 173 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.222 173 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.222 173 G C -1.092 173.356 174.900 -0.753 0.000 1.345 173 G CA -0.764 44.125 45.100 -0.351 0.000 1.129 173 G HN 0.486 nan 8.290 nan 0.000 0.560 174 Q N 0.734 120.242 119.800 -0.487 0.000 2.300 174 Q HA 0.366 4.701 4.340 -0.009 0.000 0.280 174 Q C -1.042 174.587 176.000 -0.617 0.000 1.033 174 Q CA 0.336 55.891 55.803 -0.414 0.000 0.903 174 Q CB 0.750 29.375 28.738 -0.188 0.000 1.195 174 Q HN 0.444 nan 8.270 nan 0.000 0.386 175 Y N 1.715 122.018 120.300 0.005 0.000 2.336 175 Y HA 0.084 4.628 4.550 -0.010 0.000 0.335 175 Y C 1.075 176.978 175.900 0.005 0.000 1.046 175 Y CA -0.327 57.775 58.100 0.005 0.000 1.198 175 Y CB 0.873 39.336 38.460 0.006 0.000 1.182 175 Y HN 0.593 nan 8.280 nan 0.000 0.502 176 M N 0.375 120.059 119.600 0.140 0.000 2.618 176 M HA -0.002 4.472 4.480 -0.009 0.000 0.240 176 M C 0.596 176.959 176.300 0.106 0.000 1.123 176 M CA 0.236 55.587 55.300 0.086 0.000 1.060 176 M CB -0.334 32.298 32.600 0.053 0.000 1.535 176 M HN 0.606 nan 8.290 nan 0.000 0.507 177 D N 1.789 122.284 120.400 0.157 0.000 3.697 177 D HA -0.288 4.347 4.640 -0.009 0.000 0.403 177 D C 1.197 177.537 176.300 0.067 0.000 0.631 177 D CA 1.808 55.867 54.000 0.099 0.000 0.949 177 D CB -0.288 40.564 40.800 0.087 0.000 0.337 177 D HN 0.414 nan 8.370 nan 0.000 0.226 178 E N -0.369 119.865 120.200 0.056 0.000 2.338 178 E HA -0.129 4.215 4.350 -0.009 0.000 0.197 178 E C 2.107 178.741 176.600 0.056 0.000 1.007 178 E CA 0.384 56.816 56.400 0.054 0.000 0.849 178 E CB 0.096 29.824 29.700 0.046 0.000 0.774 178 E HN 0.188 nan 8.360 nan 0.000 0.506 179 R N 0.351 120.882 120.500 0.053 0.000 2.070 179 R HA -0.142 4.193 4.340 -0.009 0.000 0.233 179 R C 2.237 178.566 176.300 0.048 0.000 1.137 179 R CA 1.398 57.525 56.100 0.046 0.000 0.945 179 R CB -0.197 30.127 30.300 0.040 0.000 0.845 179 R HN 0.143 nan 8.270 nan 0.000 0.430 180 A N 1.136 123.985 122.820 0.047 0.000 1.883 180 A HA -0.233 4.081 4.320 -0.009 0.000 0.217 180 A C 1.854 179.485 177.584 0.078 0.000 1.186 180 A CA 1.855 53.919 52.037 0.044 0.000 0.624 180 A CB -0.635 18.383 19.000 0.030 0.000 0.822 180 A HN 0.542 nan 8.150 nan 0.000 0.444 181 E N -0.763 119.490 120.200 0.089 0.000 2.045 181 E HA -0.332 4.013 4.350 -0.009 0.000 0.212 181 E C 2.249 178.964 176.600 0.191 0.000 1.039 181 E CA 1.757 58.249 56.400 0.155 0.000 0.860 181 E CB -0.370 29.406 29.700 0.127 0.000 0.776 181 E HN 0.623 nan 8.360 nan 0.000 0.467 182 R N 0.936 121.501 120.500 0.108 0.000 2.134 182 R HA -0.230 4.105 4.340 -0.009 0.000 0.248 182 R C 2.446 178.773 176.300 0.045 0.000 1.143 182 R CA 1.780 57.916 56.100 0.061 0.000 0.957 182 R CB -0.396 29.928 30.300 0.041 0.000 0.867 182 R HN 0.186 nan 8.270 nan 0.000 0.441 183 L N -0.396 120.863 121.223 0.060 0.000 1.994 183 L HA -0.237 4.098 4.340 -0.009 0.000 0.208 183 L C 2.784 179.691 176.870 0.062 0.000 1.071 183 L CA 1.406 56.276 54.840 0.051 0.000 0.745 183 L CB -0.709 41.373 42.059 0.038 0.000 0.892 183 L HN 0.353 nan 8.230 nan 0.000 0.431 184 C N -0.885 118.496 119.300 0.135 0.000 2.419 184 C HA -0.071 4.384 4.460 -0.009 0.000 0.281 184 C C 2.866 177.896 174.990 0.066 0.000 1.336 184 C CA 0.108 59.267 59.018 0.235 0.000 1.770 184 C CB -0.617 27.395 27.740 0.454 0.000 1.929 184 C HN 0.333 nan 8.230 nan 0.000 0.509 185 V N 1.429 121.326 119.914 -0.028 0.000 2.255 185 V HA -0.149 3.966 4.120 -0.009 0.000 0.243 185 V C 2.692 178.591 176.094 -0.324 0.000 1.038 185 V CA 2.221 64.284 62.300 -0.395 0.000 1.008 185 V CB -1.246 30.461 31.823 -0.194 0.000 0.645 185 V HN 0.529 nan 8.190 nan 0.000 0.449 186 A N -1.212 121.507 122.820 -0.169 0.000 2.225 186 A HA -0.091 4.223 4.320 -0.009 0.000 0.215 186 A C 2.086 179.529 177.584 -0.234 0.000 1.164 186 A CA 1.479 53.425 52.037 -0.151 0.000 0.710 186 A CB -0.372 18.603 19.000 -0.042 0.000 0.780 186 A HN 0.512 nan 8.150 nan 0.000 0.473 187 L N -1.540 119.514 121.223 -0.281 0.000 2.194 187 L HA 0.136 4.471 4.340 -0.009 0.000 0.197 187 L C 2.853 179.188 176.870 -0.892 0.000 1.106 187 L CA 0.951 55.499 54.840 -0.487 0.000 0.785 187 L CB -0.444 41.525 42.059 -0.149 0.000 0.960 187 L HN 0.306 nan 8.230 nan 0.000 0.465 188 A N -0.297 122.156 122.820 -0.612 0.000 1.997 188 A HA -0.291 4.024 4.320 -0.009 0.000 0.221 188 A C 2.189 179.462 177.584 -0.517 0.000 1.172 188 A CA 2.549 54.264 52.037 -0.538 0.000 0.645 188 A CB -1.277 17.511 19.000 -0.354 0.000 0.813 188 A HN 0.651 nan 8.150 nan 0.000 0.454 189 T N -3.327 110.922 114.554 -0.509 0.000 2.995 189 T HA 0.007 4.352 4.350 -0.009 0.000 0.269 189 T C 1.546 176.030 174.700 -0.360 0.000 1.091 189 T CA 1.116 62.999 62.100 -0.361 0.000 1.128 189 T CB -0.434 68.254 68.868 -0.300 0.000 0.891 189 T HN 0.096 nan 8.240 nan 0.000 0.492 190 V N 0.528 120.079 119.914 -0.604 0.000 2.626 190 V HA -0.002 4.112 4.120 -0.009 0.000 0.252 190 V C 2.208 178.155 176.094 -0.245 0.000 1.067 190 V CA 1.377 63.332 62.300 -0.575 0.000 1.081 190 V CB -0.941 30.141 31.823 -1.235 0.000 0.686 190 V HN 0.554 nan 8.190 nan 0.000 0.468 191 F N -0.518 119.262 119.950 -0.282 0.000 2.293 191 F HA -0.080 4.441 4.527 -0.009 0.000 0.297 191 F C 2.645 178.373 175.800 -0.119 0.000 1.089 191 F CA 0.410 58.306 58.000 -0.172 0.000 1.377 191 F CB -0.128 38.788 39.000 -0.140 0.000 1.051 191 F HN 0.053 nan 8.300 nan 0.000 0.511 192 R N 0.769 121.299 120.500 0.050 0.000 2.078 192 R HA 0.065 4.400 4.340 -0.009 0.000 0.224 192 R C 1.126 177.419 176.300 -0.012 0.000 1.149 192 R CA 1.306 57.405 56.100 -0.001 0.000 0.916 192 R CB -1.043 29.226 30.300 -0.051 0.000 0.821 192 R HN 0.255 nan 8.270 nan 0.000 0.434 211 P HA 0.172 nan 4.420 nan 0.000 0.299 211 P C 0.351 177.841 177.300 0.316 0.000 1.970 211 P CA 1.280 64.570 63.100 0.318 0.000 1.765 211 P CB -0.080 31.738 31.700 0.198 0.000 0.237 212 A N -1.484 121.584 122.820 0.413 0.000 2.539 212 A HA 0.555 4.869 4.320 -0.009 0.000 0.272 212 A C 0.989 178.688 177.584 0.192 0.000 1.286 212 A CA -0.049 52.185 52.037 0.328 0.000 0.792 212 A CB 0.360 19.613 19.000 0.422 0.000 1.355 212 A HN 0.533 nan 8.150 nan 0.000 0.472 213 N N 0.043 118.836 118.700 0.156 0.000 2.119 213 N HA -0.022 4.713 4.740 -0.009 0.000 0.190 213 N C 1.261 176.813 175.510 0.069 0.000 1.068 213 N CA 0.993 54.096 53.050 0.089 0.000 0.872 213 N CB -0.348 38.177 38.487 0.063 0.000 1.053 213 N HN 0.501 nan 8.380 nan 0.000 0.447 214 R N 0.594 121.139 120.500 0.074 0.000 1.904 214 R HA 0.278 4.613 4.340 -0.009 0.000 0.178 214 R C 2.019 178.354 176.300 0.058 0.000 1.718 214 R CA 0.105 56.235 56.100 0.050 0.000 1.331 214 R CB -0.719 29.601 30.300 0.032 0.000 1.089 214 R HN 0.180 nan 8.270 nan 0.000 0.479 215 R N 1.093 121.631 120.500 0.063 0.000 2.285 215 R HA 0.003 4.337 4.340 -0.009 0.000 0.213 215 R C 1.907 178.281 176.300 0.124 0.000 1.068 215 R CA 0.468 56.606 56.100 0.062 0.000 1.004 215 R CB -0.542 29.778 30.300 0.035 0.000 0.873 215 R HN 0.308 nan 8.270 nan 0.000 0.467 216 F N 1.315 121.241 119.950 -0.041 0.000 2.604 216 F HA -0.062 4.460 4.527 -0.009 0.000 0.298 216 F C 1.657 177.444 175.800 -0.022 0.000 1.131 216 F CA 0.296 58.263 58.000 -0.055 0.000 1.457 216 F CB 0.149 39.114 39.000 -0.058 0.000 1.095 216 F HN 0.011 nan 8.300 nan 0.000 0.574 217 N N 0.773 119.460 118.700 -0.021 0.000 2.245 217 N HA -0.127 4.607 4.740 -0.009 0.000 0.185 217 N C 0.799 176.284 175.510 -0.041 0.000 1.036 217 N CA 1.227 54.211 53.050 -0.110 0.000 0.857 217 N CB -0.353 38.103 38.487 -0.053 0.000 1.015 217 N HN 0.197 nan 8.380 nan 0.000 0.436 218 D N 0.506 120.908 120.400 0.002 0.000 2.411 218 D HA -0.032 4.602 4.640 -0.009 0.000 0.226 218 D C 1.057 177.371 176.300 0.024 0.000 0.988 218 D CA 0.260 54.268 54.000 0.014 0.000 0.938 218 D CB 0.078 40.888 40.800 0.018 0.000 0.883 218 D HN 0.312 nan 8.370 nan 0.000 0.525 219 A N -0.990 121.849 122.820 0.032 0.000 1.997 219 A HA 0.203 4.517 4.320 -0.009 0.000 0.198 219 A C 1.936 179.532 177.584 0.021 0.000 1.449 219 A CA -0.225 51.840 52.037 0.047 0.000 0.908 219 A CB -0.180 18.878 19.000 0.098 0.000 0.984 219 A HN 0.120 nan 8.150 nan 0.000 0.487 220 L N 0.081 121.293 121.223 -0.017 0.000 1.961 220 L HA -0.184 4.151 4.340 -0.009 0.000 0.210 220 L C 3.119 180.015 176.870 0.043 0.000 1.072 220 L CA 1.444 56.254 54.840 -0.050 0.000 0.749 220 L CB -0.567 41.390 42.059 -0.170 0.000 0.889 220 L HN 0.422 nan 8.230 nan 0.000 0.432 221 A N -0.529 122.335 122.820 0.073 0.000 1.892 221 A HA -0.327 3.988 4.320 -0.009 0.000 0.218 221 A C 2.104 179.749 177.584 0.102 0.000 1.188 221 A CA 2.301 54.411 52.037 0.121 0.000 0.631 221 A CB -0.835 18.196 19.000 0.052 0.000 0.822 221 A HN 0.503 nan 8.150 nan 0.000 0.447 222 D N -0.434 119.995 120.400 0.048 0.000 2.104 222 D HA -0.166 4.469 4.640 -0.009 0.000 0.194 222 D C 1.942 178.254 176.300 0.020 0.000 0.994 222 D CA 1.743 55.764 54.000 0.036 0.000 0.830 222 D CB -0.189 40.626 40.800 0.025 0.000 0.959 222 D HN 0.367 nan 8.370 nan 0.000 0.452 223 L N 0.621 121.825 121.223 -0.032 0.000 2.079 223 L HA -0.180 4.155 4.340 -0.009 0.000 0.210 223 L C 2.141 178.922 176.870 -0.147 0.000 1.081 223 L CA 1.829 56.597 54.840 -0.120 0.000 0.752 223 L CB -0.606 41.322 42.059 -0.218 0.000 0.896 223 L HN 0.125 nan 8.230 nan 0.000 0.433 224 H N -1.171 117.956 119.070 0.095 0.000 2.431 224 H HA 0.019 4.569 4.556 -0.009 0.000 0.295 224 H C 2.244 177.692 175.328 0.199 0.000 1.038 224 H CA 1.371 57.552 56.048 0.222 0.000 1.360 224 H CB -0.079 29.855 29.762 0.287 0.000 1.433 224 H HN 0.360 nan 8.280 nan 0.000 0.536 225 L N 0.735 122.091 121.223 0.221 0.000 1.971 225 L HA -0.203 4.132 4.340 -0.009 0.000 0.215 225 L C 2.532 179.460 176.870 0.097 0.000 1.072 225 L CA 1.273 56.194 54.840 0.135 0.000 0.758 225 L CB -0.504 41.605 42.059 0.084 0.000 0.889 225 L HN 0.127 nan 8.230 nan 0.000 0.433 226 L N -1.593 119.666 121.223 0.059 0.000 2.046 226 L HA -0.227 4.108 4.340 -0.009 0.000 0.208 226 L C 2.348 179.220 176.870 0.004 0.000 1.077 226 L CA 1.095 55.949 54.840 0.024 0.000 0.747 226 L CB -0.185 41.879 42.059 0.008 0.000 0.896 226 L HN 0.111 nan 8.230 nan 0.000 0.432 227 V N -0.533 119.363 119.914 -0.029 0.000 2.332 227 V HA -0.346 3.769 4.120 -0.009 0.000 0.248 227 V C 2.173 178.237 176.094 -0.049 0.000 1.055 227 V CA 2.025 64.256 62.300 -0.115 0.000 1.038 227 V CB -0.583 31.020 31.823 -0.367 0.000 0.651 227 V HN 0.493 nan 8.190 nan 0.000 0.450 228 D N -0.267 120.180 120.400 0.077 0.000 2.084 228 D HA -0.147 4.488 4.640 -0.009 0.000 0.196 228 D C 2.263 178.604 176.300 0.069 0.000 0.985 228 D CA 1.373 55.465 54.000 0.153 0.000 0.826 228 D CB -0.085 40.849 40.800 0.224 0.000 0.978 228 D HN 0.542 nan 8.370 nan 0.000 0.456 229 E N 0.303 120.534 120.200 0.052 0.000 2.065 229 E HA -0.205 4.139 4.350 -0.009 0.000 0.201 229 E C 2.358 178.961 176.600 0.005 0.000 1.016 229 E CA 0.932 57.347 56.400 0.026 0.000 0.818 229 E CB -0.171 29.540 29.700 0.019 0.000 0.749 229 E HN 0.353 nan 8.360 nan 0.000 0.453 230 I N 0.757 121.323 120.570 -0.007 0.000 2.335 230 I HA -0.276 3.889 4.170 -0.009 0.000 0.251 230 I C 2.335 178.437 176.117 -0.024 0.000 1.129 230 I CA 0.928 62.211 61.300 -0.029 0.000 1.402 230 I CB -0.232 37.743 38.000 -0.042 0.000 1.069 230 I HN 0.168 nan 8.210 nan 0.000 0.424 231 I N 0.585 121.152 120.570 -0.006 0.000 2.353 231 I HA -0.202 3.963 4.170 -0.009 0.000 0.248 231 I C 2.795 178.914 176.117 0.004 0.000 1.119 231 I CA 0.974 62.275 61.300 0.002 0.000 1.417 231 I CB -0.313 37.702 38.000 0.026 0.000 1.078 231 I HN 0.175 nan 8.210 nan 0.000 0.421 232 A N 1.441 124.266 122.820 0.009 0.000 1.940 232 A HA -0.241 4.074 4.320 -0.009 0.000 0.219 232 A C 2.147 179.728 177.584 -0.005 0.000 1.176 232 A CA 1.982 54.023 52.037 0.007 0.000 0.631 232 A CB -0.635 18.372 19.000 0.012 0.000 0.814 232 A HN 0.643 nan 8.150 nan 0.000 0.446 233 E N -0.486 119.705 120.200 -0.016 0.000 2.152 233 E HA -0.176 4.169 4.350 -0.009 0.000 0.192 233 E C 2.050 178.631 176.600 -0.030 0.000 0.983 233 E CA 1.047 57.431 56.400 -0.027 0.000 0.818 233 E CB -0.330 29.344 29.700 -0.043 0.000 0.758 233 E HN 0.624 nan 8.360 nan 0.000 0.467 234 R N 0.959 121.442 120.500 -0.029 0.000 2.276 234 R HA 0.042 4.377 4.340 -0.009 0.000 0.203 234 R C 2.043 178.332 176.300 -0.017 0.000 1.017 234 R CA 0.317 56.401 56.100 -0.028 0.000 1.010 234 R CB 0.061 30.345 30.300 -0.028 0.000 0.900 234 R HN -0.023 nan 8.270 nan 0.000 0.469 235 R N 0.303 120.796 120.500 -0.012 0.000 2.120 235 R HA -0.043 4.292 4.340 -0.009 0.000 0.234 235 R C 1.917 178.213 176.300 -0.008 0.000 1.123 235 R CA 1.507 57.603 56.100 -0.006 0.000 0.975 235 R CB -0.324 29.975 30.300 -0.002 0.000 0.866 235 R HN 0.331 nan 8.270 nan 0.000 0.446 236 A N -0.812 122.001 122.820 -0.011 0.000 1.827 236 A HA -0.103 4.211 4.320 -0.009 0.000 0.215 236 A C 1.224 178.802 177.584 -0.010 0.000 1.212 236 A CA 1.770 53.801 52.037 -0.010 0.000 0.624 236 A CB -0.543 18.449 19.000 -0.012 0.000 0.853 236 A HN 0.262 nan 8.150 nan 0.000 0.450 237 S N -0.963 114.730 115.700 -0.012 0.000 2.158 237 S HA 0.464 4.928 4.470 -0.009 0.000 0.160 237 S C 0.367 174.960 174.600 -0.012 0.000 1.693 237 S CA 0.144 58.338 58.200 -0.010 0.000 1.251 237 S CB 0.022 63.217 63.200 -0.009 0.000 1.153 237 S HN 0.862 nan 8.310 nan 0.000 0.439 238 G N 2.967 111.760 108.800 -0.012 0.000 3.424 238 G HA2 0.142 4.097 3.960 -0.009 0.000 0.263 238 G HA3 0.142 4.097 3.960 -0.009 0.000 0.263 238 G C 0.903 175.796 174.900 -0.010 0.000 1.310 238 G CA -0.270 44.823 45.100 -0.012 0.000 1.089 238 G HN 0.778 nan 8.290 nan 0.000 0.534 239 Q N 0.818 120.612 119.800 -0.010 0.000 1.370 239 Q HA -0.273 4.061 4.340 -0.009 0.000 0.615 239 Q C 1.950 177.943 176.000 -0.012 0.000 0.989 239 Q CA 1.506 57.303 55.803 -0.010 0.000 0.852 239 Q CB -0.407 28.326 28.738 -0.009 0.000 0.931 239 Q HN 0.318 nan 8.270 nan 0.000 0.339 240 K N 1.014 121.407 120.400 -0.013 0.000 2.360 240 K HA -0.023 4.292 4.320 -0.009 0.000 0.201 240 K C -1.335 175.256 176.600 -0.014 0.000 1.046 240 K CA -0.133 56.144 56.287 -0.017 0.000 0.945 240 K CB -0.911 31.577 32.500 -0.020 0.000 0.750 240 K HN 0.181 nan 8.250 nan 0.000 0.464 241 P HA -0.114 nan 4.420 nan 0.000 0.238 241 P C -0.583 176.717 177.300 0.000 0.000 1.090 241 P CA 0.694 63.797 63.100 0.005 0.000 0.944 241 P CB 0.228 31.927 31.700 -0.001 0.000 0.881 242 D N 2.440 122.842 120.400 0.003 0.000 2.317 242 D HA -0.098 4.536 4.640 -0.009 0.000 0.211 242 D C -0.025 176.285 176.300 0.016 0.000 0.966 242 D CA 0.155 54.145 54.000 -0.017 0.000 0.876 242 D CB -0.153 40.604 40.800 -0.072 0.000 0.927 242 D HN 0.376 nan 8.370 nan 0.000 0.519 243 D N -0.294 120.150 120.400 0.073 0.000 2.383 243 D HA -0.154 4.480 4.640 -0.009 0.000 0.233 243 D C 1.745 178.001 176.300 -0.075 0.000 1.233 243 D CA -0.135 53.880 54.000 0.026 0.000 0.881 243 D CB 0.493 41.291 40.800 -0.002 0.000 1.212 243 D HN 0.124 nan 8.370 nan 0.000 0.467 244 L N 0.349 121.469 121.223 -0.172 0.000 2.081 244 L HA -0.189 4.146 4.340 -0.009 0.000 0.212 244 L C 2.081 178.919 176.870 -0.054 0.000 1.080 244 L CA 1.184 55.943 54.840 -0.135 0.000 0.754 244 L CB -0.249 41.725 42.059 -0.141 0.000 0.893 244 L HN 0.600 nan 8.230 nan 0.000 0.433 245 L N -0.844 120.349 121.223 -0.049 0.000 2.083 245 L HA -0.227 4.108 4.340 -0.009 0.000 0.209 245 L C 2.256 179.117 176.870 -0.016 0.000 1.083 245 L CA 1.895 56.720 54.840 -0.026 0.000 0.752 245 L CB -0.208 41.833 42.059 -0.030 0.000 0.899 245 L HN 0.278 nan 8.230 nan 0.000 0.433 246 T N -0.760 113.783 114.554 -0.019 0.000 3.014 246 T HA 0.043 4.388 4.350 -0.009 0.000 0.263 246 T C 1.715 176.409 174.700 -0.010 0.000 1.078 246 T CA 0.860 62.952 62.100 -0.012 0.000 1.135 246 T CB 0.051 68.911 68.868 -0.013 0.000 0.895 246 T HN 0.494 nan 8.240 nan 0.000 0.480 247 A N 0.681 123.492 122.820 -0.015 0.000 2.016 247 A HA 0.246 4.561 4.320 -0.009 0.000 0.217 247 A C 2.064 179.652 177.584 0.007 0.000 1.162 247 A CA 0.672 52.704 52.037 -0.008 0.000 0.662 247 A CB -0.469 18.520 19.000 -0.019 0.000 0.812 247 A HN 0.457 nan 8.150 nan 0.000 0.450 248 L N -0.710 120.519 121.223 0.009 0.000 2.509 248 L HA 0.174 4.509 4.340 -0.009 0.000 0.222 248 L C 1.468 178.351 176.870 0.022 0.000 1.123 248 L CA 0.352 55.206 54.840 0.024 0.000 0.856 248 L CB 0.057 42.133 42.059 0.029 0.000 0.985 248 L HN 0.370 nan 8.230 nan 0.000 0.456 249 L N -1.114 120.117 121.223 0.012 0.000 2.607 249 L HA 0.076 4.411 4.340 -0.009 0.000 0.228 249 L C 0.615 177.490 176.870 0.009 0.000 1.123 249 L CA 0.291 55.137 54.840 0.011 0.000 0.890 249 L CB 0.296 42.358 42.059 0.006 0.000 1.103 249 L HN 0.171 nan 8.230 nan 0.000 0.468 250 E N 0.276 120.481 120.200 0.008 0.000 3.167 250 E HA 0.396 4.741 4.350 -0.009 0.000 0.210 250 E C -0.186 176.420 176.600 0.009 0.000 1.004 250 E CA -0.253 56.151 56.400 0.006 0.000 1.256 250 E CB 1.046 30.747 29.700 0.002 0.000 1.193 250 E HN 0.285 nan 8.360 nan 0.000 0.448 261 E N 1.136 121.349 120.200 0.021 0.000 2.033 261 E HA -0.082 4.262 4.350 -0.009 0.000 0.189 261 E C 1.860 178.483 176.600 0.038 0.000 0.979 261 E CA 0.998 57.412 56.400 0.024 0.000 0.802 261 E CB 0.172 29.879 29.700 0.011 0.000 0.763 261 E HN 0.523 nan 8.360 nan 0.000 0.449 262 Q N 0.108 119.924 119.800 0.026 0.000 2.360 262 Q HA -0.039 4.296 4.340 -0.009 0.000 0.202 262 Q C 1.591 177.636 176.000 0.075 0.000 0.915 262 Q CA 0.095 55.917 55.803 0.033 0.000 0.943 262 Q CB 0.315 29.029 28.738 -0.040 0.000 1.064 262 Q HN 0.280 nan 8.270 nan 0.000 0.511 263 E N 0.374 120.615 120.200 0.068 0.000 2.152 263 E HA -0.162 4.182 4.350 -0.009 0.000 0.192 263 E C 1.559 178.220 176.600 0.101 0.000 0.983 263 E CA 1.015 57.464 56.400 0.081 0.000 0.818 263 E CB 0.039 29.778 29.700 0.064 0.000 0.758 263 E HN 0.548 nan 8.360 nan 0.000 0.467 264 I N 0.415 121.043 120.570 0.097 0.000 2.193 264 I HA -0.231 3.934 4.170 -0.009 0.000 0.240 264 I C 2.794 178.983 176.117 0.120 0.000 1.084 264 I CA 1.211 62.566 61.300 0.092 0.000 1.365 264 I CB -1.080 36.962 38.000 0.070 0.000 1.064 264 I HN 0.214 nan 8.210 nan 0.000 0.410 265 H N 1.844 120.944 119.070 0.050 0.000 2.460 265 H HA -0.202 4.349 4.556 -0.009 0.000 0.297 265 H C 1.326 176.709 175.328 0.091 0.000 1.103 265 H CA 2.047 58.135 56.048 0.067 0.000 1.292 265 H CB -0.072 29.727 29.762 0.062 0.000 1.376 265 H HN 0.393 nan 8.280 nan 0.000 0.531 266 D N -0.121 120.449 120.400 0.285 0.000 2.259 266 D HA -0.059 4.575 4.640 -0.009 0.000 0.216 266 D C 2.201 178.587 176.300 0.144 0.000 0.961 266 D CA 0.243 54.385 54.000 0.237 0.000 0.878 266 D CB -0.131 40.780 40.800 0.185 0.000 1.009 266 D HN 0.314 nan 8.370 nan 0.000 0.490 267 Q N 0.617 120.489 119.800 0.119 0.000 2.364 267 Q HA -0.045 4.289 4.340 -0.009 0.000 0.207 267 Q C 1.939 177.987 176.000 0.080 0.000 0.970 267 Q CA 0.383 56.247 55.803 0.101 0.000 0.888 267 Q CB 0.392 29.188 28.738 0.096 0.000 0.951 267 Q HN 0.165 nan 8.270 nan 0.000 0.469 268 V N -0.839 119.108 119.914 0.054 0.000 2.374 268 V HA -0.140 3.974 4.120 -0.009 0.000 0.241 268 V C 2.224 178.329 176.094 0.018 0.000 1.034 268 V CA 0.789 63.102 62.300 0.022 0.000 1.037 268 V CB -0.141 31.669 31.823 -0.022 0.000 0.682 268 V HN 0.034 nan 8.190 nan 0.000 0.463 269 V N 0.757 120.673 119.914 0.004 0.000 2.546 269 V HA -0.278 3.837 4.120 -0.009 0.000 0.254 269 V C 2.482 178.619 176.094 0.071 0.000 1.076 269 V CA 2.089 64.401 62.300 0.021 0.000 1.087 269 V CB -0.988 30.879 31.823 0.073 0.000 0.674 269 V HN 0.560 nan 8.190 nan 0.000 0.470 270 A N -1.113 121.761 122.820 0.089 0.000 2.081 270 A HA 0.140 4.455 4.320 -0.009 0.000 0.214 270 A C 2.077 179.713 177.584 0.087 0.000 1.158 270 A CA 0.755 52.853 52.037 0.102 0.000 0.724 270 A CB -0.154 18.917 19.000 0.118 0.000 0.826 270 A HN 0.494 nan 8.150 nan 0.000 0.463 271 I N -1.404 119.208 120.570 0.071 0.000 2.385 271 I HA -0.054 4.111 4.170 -0.009 0.000 0.244 271 I C 2.223 178.368 176.117 0.046 0.000 1.089 271 I CA 0.383 61.717 61.300 0.056 0.000 1.410 271 I CB -0.125 37.921 38.000 0.077 0.000 1.117 271 I HN 0.248 nan 8.210 nan 0.000 0.429 272 L N 0.643 121.892 121.223 0.042 0.000 2.012 272 L HA -0.224 4.111 4.340 -0.009 0.000 0.210 272 L C 2.512 179.400 176.870 0.030 0.000 1.073 272 L CA 2.132 56.989 54.840 0.027 0.000 0.748 272 L CB -0.869 41.195 42.059 0.007 0.000 0.891 272 L HN 0.240 nan 8.230 nan 0.000 0.431 273 T N 0.069 114.653 114.554 0.050 0.000 2.529 273 T HA -0.171 4.173 4.350 -0.009 0.000 0.261 273 T C -0.231 174.524 174.700 0.091 0.000 1.110 273 T CA 2.184 64.332 62.100 0.080 0.000 1.192 273 T CB -1.441 67.496 68.868 0.115 0.000 0.864 273 T HN 0.259 nan 8.240 nan 0.000 0.407 274 P HA -0.032 nan 4.420 nan 0.000 0.214 274 P C 1.744 179.091 177.300 0.077 0.000 1.163 274 P CA 1.383 64.546 63.100 0.105 0.000 0.883 274 P CB -0.634 31.134 31.700 0.113 0.000 0.788 275 G N -0.811 108.024 108.800 0.059 0.000 2.606 275 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.223 275 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.223 275 G C 1.612 176.538 174.900 0.045 0.000 1.106 275 G CA 1.567 46.699 45.100 0.054 0.000 0.745 275 G HN 0.265 nan 8.290 nan 0.000 0.597 276 S N -0.566 115.133 115.700 -0.002 0.000 2.387 276 S HA 0.047 4.511 4.470 -0.009 0.000 0.221 276 S C 2.008 176.547 174.600 -0.101 0.000 1.041 276 S CA 0.803 58.940 58.200 -0.105 0.000 0.959 276 S CB -0.025 63.023 63.200 -0.254 0.000 0.843 276 S HN 0.599 nan 8.310 nan 0.000 0.488 277 E N 0.825 121.040 120.200 0.025 0.000 2.209 277 E HA -0.145 4.200 4.350 -0.009 0.000 0.196 277 E C 1.506 178.176 176.600 0.117 0.000 0.993 277 E CA 1.404 57.903 56.400 0.164 0.000 0.819 277 E CB 0.010 29.865 29.700 0.259 0.000 0.745 277 E HN 0.444 nan 8.360 nan 0.000 0.477 278 T N 0.742 115.347 114.554 0.084 0.000 2.732 278 T HA -0.107 4.238 4.350 -0.009 0.000 0.261 278 T C 1.786 176.521 174.700 0.058 0.000 1.040 278 T CA 0.851 62.996 62.100 0.076 0.000 1.145 278 T CB -0.202 68.700 68.868 0.056 0.000 0.866 278 T HN 0.105 nan 8.240 nan 0.000 0.427 279 I N 1.148 121.742 120.570 0.040 0.000 3.010 279 I HA -0.046 4.119 4.170 -0.009 0.000 0.271 279 I C 2.141 178.270 176.117 0.019 0.000 1.293 279 I CA 0.300 61.620 61.300 0.032 0.000 1.452 279 I CB -0.270 37.749 38.000 0.032 0.000 1.082 279 I HN 0.217 nan 8.210 nan 0.000 0.484 280 A N -1.189 121.644 122.820 0.022 0.000 1.881 280 A HA -0.048 4.267 4.320 -0.009 0.000 0.210 280 A C 2.375 179.978 177.584 0.033 0.000 1.239 280 A CA 1.182 53.238 52.037 0.032 0.000 0.629 280 A CB -0.780 18.262 19.000 0.069 0.000 0.906 280 A HN 0.324 nan 8.150 nan 0.000 0.460 281 S N 0.162 115.892 115.700 0.051 0.000 2.365 281 S HA -0.182 4.283 4.470 -0.009 0.000 0.225 281 S C 2.043 176.663 174.600 0.034 0.000 1.039 281 S CA 1.973 60.167 58.200 -0.009 0.000 1.033 281 S CB -0.784 62.479 63.200 0.105 0.000 0.887 281 S HN 0.655 nan 8.310 nan 0.000 0.447 282 T N 2.833 117.474 114.554 0.144 0.000 2.570 282 T HA -0.125 4.220 4.350 -0.009 0.000 0.266 282 T C 1.719 176.497 174.700 0.129 0.000 1.071 282 T CA 1.623 63.839 62.100 0.194 0.000 1.172 282 T CB -0.633 68.297 68.868 0.103 0.000 0.864 282 T HN 0.295 nan 8.240 nan 0.000 0.421 283 I N 0.526 121.130 120.570 0.056 0.000 2.185 283 I HA -0.309 3.855 4.170 -0.009 0.000 0.246 283 I C 2.542 178.661 176.117 0.004 0.000 1.088 283 I CA 1.574 62.894 61.300 0.034 0.000 1.347 283 I CB -0.419 37.598 38.000 0.028 0.000 1.041 283 I HN 0.354 nan 8.210 nan 0.000 0.415 284 M N -0.627 118.928 119.600 -0.075 0.000 2.115 284 M HA -0.284 4.191 4.480 -0.009 0.000 0.258 284 M C 2.255 178.440 176.300 -0.192 0.000 1.071 284 M CA 2.511 57.677 55.300 -0.223 0.000 1.100 284 M CB -0.690 31.642 32.600 -0.447 0.000 1.292 284 M HN 0.231 nan 8.290 nan 0.000 0.415 285 W N 0.396 121.686 121.300 -0.017 0.000 2.341 285 W HA -0.179 4.476 4.660 -0.009 0.000 0.283 285 W C 2.071 178.575 176.519 -0.026 0.000 1.215 285 W CA 0.400 57.733 57.345 -0.020 0.000 1.211 285 W CB -0.513 28.948 29.460 0.002 0.000 1.131 285 W HN 0.248 nan 8.180 nan 0.000 0.552 286 L N -0.419 120.917 121.223 0.190 0.000 2.217 286 L HA -0.157 4.177 4.340 -0.009 0.000 0.211 286 L C 2.240 179.119 176.870 0.016 0.000 1.107 286 L CA 0.764 55.666 54.840 0.103 0.000 0.783 286 L CB -0.554 41.547 42.059 0.071 0.000 0.919 286 L HN 0.136 nan 8.230 nan 0.000 0.442 287 L N -0.806 120.393 121.223 -0.040 0.000 2.049 287 L HA -0.202 4.133 4.340 -0.009 0.000 0.203 287 L C 2.708 179.530 176.870 -0.080 0.000 1.074 287 L CA 1.085 55.835 54.840 -0.151 0.000 0.749 287 L CB -0.345 41.593 42.059 -0.201 0.000 0.907 287 L HN 0.322 nan 8.230 nan 0.000 0.439 288 Q N -0.042 119.742 119.800 -0.027 0.000 2.096 288 Q HA -0.310 4.025 4.340 -0.009 0.000 0.208 288 Q C 2.110 178.101 176.000 -0.015 0.000 0.993 288 Q CA 2.342 58.151 55.803 0.009 0.000 0.862 288 Q CB -0.113 28.711 28.738 0.143 0.000 0.915 288 Q HN 0.576 nan 8.270 nan 0.000 0.416 289 A N 0.699 123.524 122.820 0.008 0.000 1.902 289 A HA -0.153 4.161 4.320 -0.009 0.000 0.217 289 A C 2.105 179.717 177.584 0.047 0.000 1.181 289 A CA 1.227 53.246 52.037 -0.031 0.000 0.623 289 A CB -0.702 18.303 19.000 0.007 0.000 0.818 289 A HN 0.457 nan 8.150 nan 0.000 0.443 290 L N -1.067 120.197 121.223 0.068 0.000 2.141 290 L HA -0.162 4.173 4.340 -0.009 0.000 0.209 290 L C 2.939 179.925 176.870 0.193 0.000 1.094 290 L CA 0.981 55.916 54.840 0.159 0.000 0.763 290 L CB -0.398 41.740 42.059 0.132 0.000 0.908 290 L HN 0.476 nan 8.230 nan 0.000 0.437 291 A N -0.974 121.918 122.820 0.120 0.000 2.021 291 A HA -0.121 4.193 4.320 -0.009 0.000 0.216 291 A C 1.662 179.239 177.584 -0.011 0.000 1.163 291 A CA 1.093 53.195 52.037 0.109 0.000 0.676 291 A CB -0.163 18.890 19.000 0.087 0.000 0.818 291 A HN 0.270 nan 8.150 nan 0.000 0.453 292 D N -0.752 119.570 120.400 -0.130 0.000 2.348 292 D HA 0.057 4.691 4.640 -0.009 0.000 0.211 292 D C -0.188 175.732 176.300 -0.634 0.000 0.998 292 D CA 0.691 54.457 54.000 -0.391 0.000 0.873 292 D CB 0.042 40.502 40.800 -0.568 0.000 0.925 292 D HN 0.511 nan 8.370 nan 0.000 0.524 293 H N -0.992 118.111 119.070 0.056 0.000 2.490 293 H HA 0.174 4.725 4.556 -0.009 0.000 0.230 293 H C -1.886 173.549 175.328 0.177 0.000 1.417 293 H CA -1.293 54.844 56.048 0.149 0.000 1.449 293 H CB 1.511 31.468 29.762 0.324 0.000 1.649 293 H HN -0.076 nan 8.280 nan 0.000 0.519 294 P HA -0.288 nan 4.420 nan 0.000 0.218 294 P C 1.772 179.169 177.300 0.161 0.000 1.154 294 P CA 1.758 64.951 63.100 0.154 0.000 0.872 294 P CB 0.458 32.213 31.700 0.092 0.000 0.790 295 E N -0.071 120.199 120.200 0.117 0.000 2.072 295 E HA -0.314 4.030 4.350 -0.009 0.000 0.218 295 E C 1.790 178.430 176.600 0.066 0.000 1.051 295 E CA 1.992 58.403 56.400 0.018 0.000 0.880 295 E CB -1.732 27.896 29.700 -0.120 0.000 0.783 295 E HN 0.401 nan 8.360 nan 0.000 0.473 296 H N 1.460 120.696 119.070 0.275 0.000 2.353 296 H HA 0.011 4.561 4.556 -0.009 0.000 0.300 296 H C 2.346 177.863 175.328 0.315 0.000 1.090 296 H CA 1.602 57.887 56.048 0.394 0.000 1.327 296 H CB -0.328 29.699 29.762 0.443 0.000 1.383 296 H HN 0.466 nan 8.280 nan 0.000 0.508 297 A N 1.307 124.362 122.820 0.391 0.000 1.881 297 A HA -0.309 4.006 4.320 -0.009 0.000 0.219 297 A C 1.905 179.637 177.584 0.246 0.000 1.215 297 A CA 2.410 54.627 52.037 0.301 0.000 0.648 297 A CB -0.647 18.516 19.000 0.272 0.000 0.832 297 A HN 0.390 nan 8.150 nan 0.000 0.455 298 D N -1.048 119.469 120.400 0.196 0.000 2.117 298 D HA -0.094 4.540 4.640 -0.009 0.000 0.198 298 D C 2.153 178.538 176.300 0.141 0.000 0.982 298 D CA 1.044 55.130 54.000 0.143 0.000 0.828 298 D CB -0.405 40.454 40.800 0.098 0.000 0.967 298 D HN 0.452 nan 8.370 nan 0.000 0.464 299 R N 0.225 120.820 120.500 0.159 0.000 2.127 299 R HA -0.038 4.297 4.340 -0.009 0.000 0.238 299 R C 2.346 178.778 176.300 0.219 0.000 1.134 299 R CA 0.602 56.774 56.100 0.121 0.000 0.975 299 R CB -0.154 30.162 30.300 0.027 0.000 0.865 299 R HN 0.269 nan 8.270 nan 0.000 0.447 300 I N -0.203 120.553 120.570 0.311 0.000 2.617 300 I HA -0.184 3.981 4.170 -0.009 0.000 0.256 300 I C 2.506 178.727 176.117 0.174 0.000 1.167 300 I CA 0.761 62.225 61.300 0.273 0.000 1.469 300 I CB -0.152 37.987 38.000 0.233 0.000 1.098 300 I HN 0.123 nan 8.210 nan 0.000 0.436 301 R N 0.835 121.426 120.500 0.153 0.000 2.240 301 R HA -0.093 4.242 4.340 -0.009 0.000 0.203 301 R C 1.144 177.496 176.300 0.086 0.000 1.011 301 R CA 1.046 57.214 56.100 0.113 0.000 1.007 301 R CB 0.118 30.482 30.300 0.107 0.000 0.911 301 R HN 0.288 nan 8.270 nan 0.000 0.468 302 D N -0.199 120.252 120.400 0.085 0.000 2.216 302 D HA -0.102 4.533 4.640 -0.009 0.000 0.208 302 D C 1.488 177.823 176.300 0.058 0.000 0.960 302 D CA 0.705 54.740 54.000 0.059 0.000 0.861 302 D CB 0.129 40.955 40.800 0.043 0.000 0.985 302 D HN 0.244 nan 8.370 nan 0.000 0.493 303 E N 0.360 120.607 120.200 0.079 0.000 2.110 303 E HA -0.149 4.196 4.350 -0.009 0.000 0.193 303 E C 1.796 178.435 176.600 0.066 0.000 0.988 303 E CA 0.723 57.169 56.400 0.078 0.000 0.804 303 E CB 0.209 29.980 29.700 0.119 0.000 0.745 303 E HN 0.031 nan 8.360 nan 0.000 0.458 304 V N 0.795 120.752 119.914 0.071 0.000 2.244 304 V HA -0.231 3.883 4.120 -0.009 0.000 0.244 304 V C 2.123 178.245 176.094 0.047 0.000 1.042 304 V CA 2.098 64.434 62.300 0.060 0.000 1.006 304 V CB -0.519 31.345 31.823 0.069 0.000 0.641 304 V HN 0.264 nan 8.190 nan 0.000 0.446 305 E N 0.021 120.248 120.200 0.045 0.000 2.049 305 E HA -0.278 4.066 4.350 -0.009 0.000 0.198 305 E C 2.254 178.871 176.600 0.028 0.000 1.007 305 E CA 1.722 58.142 56.400 0.033 0.000 0.809 305 E CB -0.456 29.264 29.700 0.032 0.000 0.749 305 E HN 0.581 nan 8.360 nan 0.000 0.450 306 A N 0.348 123.186 122.820 0.030 0.000 1.852 306 A HA -0.260 4.054 4.320 -0.009 0.000 0.217 306 A C 2.489 180.087 177.584 0.023 0.000 1.215 306 A CA 2.207 54.259 52.037 0.025 0.000 0.641 306 A CB -1.132 17.884 19.000 0.026 0.000 0.838 306 A HN 0.179 nan 8.150 nan 0.000 0.450 307 V N -1.010 118.921 119.914 0.027 0.000 2.343 307 V HA -0.193 3.921 4.120 -0.009 0.000 0.247 307 V C 2.654 178.763 176.094 0.024 0.000 1.051 307 V CA 2.467 64.782 62.300 0.025 0.000 1.036 307 V CB -1.102 30.737 31.823 0.026 0.000 0.654 307 V HN 0.666 nan 8.190 nan 0.000 0.451 308 T N -1.718 112.852 114.554 0.027 0.000 3.067 308 T HA 0.201 4.546 4.350 -0.009 0.000 0.261 308 T C 1.589 176.298 174.700 0.015 0.000 1.110 308 T CA 1.314 63.428 62.100 0.024 0.000 1.113 308 T CB -0.262 68.624 68.868 0.032 0.000 0.917 308 T HN 0.793 nan 8.240 nan 0.000 0.499 309 G N 0.332 109.141 108.800 0.015 0.000 5.218 309 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.342 309 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.342 309 G C 1.018 175.921 174.900 0.005 0.000 1.391 309 G CA 0.601 45.707 45.100 0.010 0.000 1.096 309 G HN 0.932 nan 8.290 nan 0.000 0.831 310 G N -0.699 108.100 108.800 -0.002 0.000 2.472 310 G HA2 0.350 4.305 3.960 -0.009 0.000 0.212 310 G HA3 0.350 4.305 3.960 -0.009 0.000 0.212 310 G C 0.596 175.479 174.900 -0.028 0.000 1.484 310 G CA 0.612 45.705 45.100 -0.012 0.000 0.542 310 G HN 0.713 nan 8.290 nan 0.000 1.118 311 R N 1.082 121.565 120.500 -0.029 0.000 2.655 311 R HA 0.050 4.385 4.340 -0.009 0.000 0.266 311 R C -2.487 173.766 176.300 -0.078 0.000 0.981 311 R CA -0.259 55.811 56.100 -0.050 0.000 1.098 311 R CB -0.353 29.932 30.300 -0.025 0.000 0.928 311 R HN 0.151 nan 8.270 nan 0.000 0.425 312 P HA 0.020 nan 4.420 nan 0.000 0.276 312 P C -0.564 176.729 177.300 -0.012 0.000 1.235 312 P CA -0.233 62.648 63.100 -0.364 0.000 0.772 312 P CB 0.653 31.803 31.700 -0.916 0.000 0.871 313 V N 2.495 122.547 119.914 0.231 0.000 2.726 313 V HA 0.158 4.272 4.120 -0.009 0.000 0.304 313 V C 0.801 177.046 176.094 0.252 0.000 1.115 313 V CA 0.862 63.297 62.300 0.226 0.000 1.264 313 V CB -1.023 30.903 31.823 0.172 0.000 0.867 313 V HN 0.702 nan 8.190 nan 0.000 0.498 314 A N 3.810 126.715 122.820 0.141 0.000 2.435 314 A HA 0.690 5.005 4.320 -0.009 0.000 0.304 314 A C 0.213 177.885 177.584 0.146 0.000 1.064 314 A CA -0.658 51.468 52.037 0.148 0.000 0.727 314 A CB 0.778 19.859 19.000 0.134 0.000 1.284 314 A HN 0.771 nan 8.150 nan 0.000 0.415 315 F N 1.409 121.371 119.950 0.021 0.000 2.094 315 F HA -0.422 4.102 4.527 -0.005 0.000 0.296 315 F C 2.253 178.060 175.800 0.011 0.000 1.070 315 F CA 3.096 61.102 58.000 0.011 0.000 1.255 315 F CB 0.115 39.121 39.000 0.011 0.000 1.000 315 F HN 0.842 nan 8.300 nan 0.000 0.490 316 E N -0.936 119.432 120.200 0.279 0.000 2.204 316 E HA -0.199 4.145 4.350 -0.009 0.000 0.194 316 E C 1.583 178.199 176.600 0.026 0.000 0.989 316 E CA 1.341 57.841 56.400 0.167 0.000 0.824 316 E CB -0.522 29.267 29.700 0.147 0.000 0.756 316 E HN 0.465 nan 8.360 nan 0.000 0.477 317 D N 1.701 122.109 120.400 0.013 0.000 2.085 317 D HA -0.156 4.478 4.640 -0.009 0.000 0.199 317 D C 2.409 178.674 176.300 -0.058 0.000 0.981 317 D CA 1.955 55.951 54.000 -0.006 0.000 0.834 317 D CB -0.694 40.117 40.800 0.017 0.000 0.992 317 D HN 0.272 nan 8.370 nan 0.000 0.457 318 V N 0.992 120.836 119.914 -0.116 0.000 2.257 318 V HA -0.324 3.791 4.120 -0.009 0.000 0.257 318 V C 1.934 177.935 176.094 -0.155 0.000 1.077 318 V CA 1.897 64.097 62.300 -0.165 0.000 1.063 318 V CB -0.800 30.842 31.823 -0.303 0.000 0.664 318 V HN 0.024 nan 8.190 nan 0.000 0.450 319 R N 0.694 121.077 120.500 -0.196 0.000 2.397 319 R HA 0.000 4.335 4.340 -0.009 0.000 0.213 319 R C 2.010 178.276 176.300 -0.058 0.000 1.102 319 R CA 1.334 57.356 56.100 -0.130 0.000 1.040 319 R CB -0.700 29.529 30.300 -0.118 0.000 0.844 319 R HN 0.710 nan 8.270 nan 0.000 0.478 320 K N -0.317 120.057 120.400 -0.043 0.000 2.367 320 K HA 0.232 4.547 4.320 -0.009 0.000 0.198 320 K C 0.596 177.199 176.600 0.005 0.000 1.132 320 K CA -0.090 56.191 56.287 -0.010 0.000 0.941 320 K CB 0.372 32.873 32.500 0.001 0.000 1.052 320 K HN 0.020 nan 8.250 nan 0.000 0.507 321 L N 3.329 124.552 121.223 0.000 0.000 2.597 321 L HA 0.079 4.413 4.340 -0.009 0.000 0.261 321 L C 1.079 177.969 176.870 0.034 0.000 1.389 321 L CA -0.056 54.800 54.840 0.026 0.000 1.203 321 L CB -0.573 41.496 42.059 0.018 0.000 1.401 321 L HN 0.127 nan 8.230 nan 0.000 0.443 322 R N -0.035 120.496 120.500 0.053 0.000 2.080 322 R HA -0.233 4.102 4.340 -0.009 0.000 0.236 322 R C 2.060 178.415 176.300 0.092 0.000 1.137 322 R CA 1.735 57.872 56.100 0.062 0.000 0.943 322 R CB -0.426 29.920 30.300 0.076 0.000 0.846 322 R HN 0.503 nan 8.270 nan 0.000 0.431 323 H N 0.433 119.529 119.070 0.043 0.000 2.422 323 H HA -0.057 4.493 4.556 -0.009 0.000 0.298 323 H C 1.570 176.933 175.328 0.057 0.000 1.098 323 H CA 1.900 57.985 56.048 0.062 0.000 1.315 323 H CB -0.104 29.710 29.762 0.086 0.000 1.382 323 H HN 0.100 nan 8.280 nan 0.000 0.523 324 T N -1.377 113.178 114.554 0.002 0.000 2.915 324 T HA -0.052 4.292 4.350 -0.009 0.000 0.269 324 T C 2.088 176.741 174.700 -0.077 0.000 1.071 324 T CA 1.078 63.152 62.100 -0.044 0.000 1.132 324 T CB -0.460 68.415 68.868 0.012 0.000 0.878 324 T HN 0.596 nan 8.240 nan 0.000 0.479 325 G N 1.259 110.020 108.800 -0.066 0.000 2.494 325 G HA2 -0.101 3.853 3.960 -0.009 0.000 0.216 325 G HA3 -0.101 3.853 3.960 -0.009 0.000 0.216 325 G C 1.624 176.456 174.900 -0.112 0.000 1.140 325 G CA 0.036 45.089 45.100 -0.078 0.000 0.801 325 G HN 0.388 nan 8.290 nan 0.000 0.536 326 N N 0.606 119.242 118.700 -0.106 0.000 2.171 326 N HA -0.092 4.642 4.740 -0.009 0.000 0.184 326 N C 2.387 177.821 175.510 -0.127 0.000 1.021 326 N CA 1.110 54.118 53.050 -0.069 0.000 0.854 326 N CB -0.156 38.349 38.487 0.029 0.000 0.994 326 N HN 0.149 nan 8.380 nan 0.000 0.426 327 V N 2.807 122.573 119.914 -0.247 0.000 2.214 327 V HA -0.251 3.864 4.120 -0.009 0.000 0.245 327 V C 2.456 178.536 176.094 -0.023 0.000 1.047 327 V CA 1.507 63.696 62.300 -0.185 0.000 0.998 327 V CB -0.649 31.071 31.823 -0.171 0.000 0.633 327 V HN 0.199 nan 8.190 nan 0.000 0.446 328 I N -0.183 120.367 120.570 -0.032 0.000 2.074 328 I HA -0.329 3.835 4.170 -0.009 0.000 0.238 328 I C 2.437 178.534 176.117 -0.033 0.000 1.037 328 I CA 2.030 63.328 61.300 -0.004 0.000 1.301 328 I CB -0.771 37.213 38.000 -0.026 0.000 1.016 328 I HN 0.172 nan 8.210 nan 0.000 0.400 329 V N 0.703 120.534 119.914 -0.137 0.000 2.231 329 V HA -0.329 3.786 4.120 -0.009 0.000 0.248 329 V C 2.576 178.573 176.094 -0.162 0.000 1.054 329 V CA 2.441 64.583 62.300 -0.264 0.000 1.015 329 V CB -0.741 30.726 31.823 -0.594 0.000 0.638 329 V HN 0.470 nan 8.190 nan 0.000 0.444 330 E N 0.616 120.801 120.200 -0.026 0.000 2.097 330 E HA -0.236 4.108 4.350 -0.009 0.000 0.196 330 E C 2.066 178.737 176.600 0.117 0.000 1.000 330 E CA 1.867 58.369 56.400 0.170 0.000 0.804 330 E CB -0.558 29.039 29.700 -0.172 0.000 0.740 330 E HN 0.539 nan 8.360 nan 0.000 0.454 331 A N 0.382 123.340 122.820 0.229 0.000 1.883 331 A HA -0.183 4.131 4.320 -0.009 0.000 0.217 331 A C 2.347 179.995 177.584 0.107 0.000 1.186 331 A CA 1.869 54.109 52.037 0.338 0.000 0.624 331 A CB -0.584 18.591 19.000 0.292 0.000 0.822 331 A HN 0.385 nan 8.150 nan 0.000 0.444 332 M N -1.408 118.216 119.600 0.039 0.000 2.358 332 M HA -0.126 4.349 4.480 -0.009 0.000 0.264 332 M C 2.314 178.589 176.300 -0.041 0.000 1.064 332 M CA 1.325 56.611 55.300 -0.023 0.000 1.093 332 M CB -0.274 32.288 32.600 -0.063 0.000 1.401 332 M HN 0.509 nan 8.290 nan 0.000 0.440 333 R N 0.545 121.035 120.500 -0.016 0.000 2.119 333 R HA -0.037 4.298 4.340 -0.009 0.000 0.222 333 R C 1.734 177.984 176.300 -0.082 0.000 1.088 333 R CA 0.836 56.923 56.100 -0.023 0.000 0.984 333 R CB 0.101 30.437 30.300 0.059 0.000 0.884 333 R HN 0.364 nan 8.270 nan 0.000 0.447 334 L N -0.165 121.020 121.223 -0.063 0.000 2.307 334 L HA 0.115 4.449 4.340 -0.009 0.000 0.211 334 L C 0.678 177.445 176.870 -0.173 0.000 1.099 334 L CA 0.521 55.304 54.840 -0.095 0.000 0.816 334 L CB 0.257 42.320 42.059 0.006 0.000 0.952 334 L HN -0.028 nan 8.230 nan 0.000 0.455 335 R N 0.787 121.119 120.500 -0.281 0.000 2.734 335 R HA 0.290 4.624 4.340 -0.009 0.000 0.268 335 R C -2.682 173.415 176.300 -0.338 0.000 1.785 335 R CA -1.292 54.454 56.100 -0.591 0.000 1.461 335 R CB 1.252 30.574 30.300 -1.629 0.000 1.308 335 R HN -0.105 nan 8.270 nan 0.000 0.586 336 P HA 0.171 nan 4.420 nan 0.000 0.285 336 P C 0.566 177.945 177.300 0.131 0.000 1.259 336 P CA -0.101 63.023 63.100 0.040 0.000 0.794 336 P CB 1.629 33.380 31.700 0.085 0.000 0.940 337 A N 4.355 127.263 122.820 0.148 0.000 1.859 337 A HA -0.133 4.182 4.320 -0.009 0.000 0.217 337 A C 1.193 178.915 177.584 0.229 0.000 1.198 337 A CA 1.723 53.886 52.037 0.210 0.000 0.629 337 A CB -1.150 17.933 19.000 0.139 0.000 0.830 337 A HN 0.483 nan 8.150 nan 0.000 0.446 338 V N 2.175 122.176 119.914 0.146 0.000 2.353 338 V HA 0.282 4.397 4.120 -0.009 0.000 0.264 338 V C 0.638 176.835 176.094 0.172 0.000 1.049 338 V CA -0.201 62.178 62.300 0.132 0.000 0.896 338 V CB 0.434 32.263 31.823 0.010 0.000 1.025 338 V HN 0.648 nan 8.190 nan 0.000 0.475 339 W N 7.216 128.522 121.300 0.009 0.000 3.107 339 W HA 0.403 5.057 4.660 -0.009 0.000 0.293 339 W C -0.508 176.010 176.519 -0.001 0.000 1.239 339 W CA 0.263 57.633 57.345 0.042 0.000 1.653 339 W CB -0.678 28.791 29.460 0.014 0.000 1.068 339 W HN 0.461 nan 8.180 nan 0.000 0.615 340 V N 1.080 120.528 119.914 -0.776 0.000 3.007 340 V HA 0.719 4.833 4.120 -0.009 0.000 0.311 340 V C -0.803 174.955 176.094 -0.561 0.000 1.120 340 V CA -1.259 60.582 62.300 -0.765 0.000 0.980 340 V CB 2.091 33.289 31.823 -1.041 0.000 1.033 340 V HN -0.042 nan 8.190 nan 0.000 0.429 341 L N 1.605 122.450 121.223 -0.630 0.000 2.482 341 L HA 0.778 5.113 4.340 -0.009 0.000 0.263 341 L C -0.516 176.091 176.870 -0.438 0.000 0.957 341 L CA -0.222 54.267 54.840 -0.585 0.000 0.836 341 L CB 2.944 44.473 42.059 -0.884 0.000 1.324 341 L HN 0.872 nan 8.230 nan 0.000 0.406 342 T N 1.320 115.708 114.554 -0.276 0.000 2.908 342 T HA 0.771 5.115 4.350 -0.009 0.000 0.290 342 T C -0.600 174.018 174.700 -0.136 0.000 1.034 342 T CA -1.002 61.010 62.100 -0.147 0.000 1.010 342 T CB 2.371 71.199 68.868 -0.067 0.000 1.068 342 T HN 0.350 nan 8.240 nan 0.000 0.481 343 R N 0.661 121.128 120.500 -0.055 0.000 2.781 343 R HA 0.604 4.939 4.340 -0.009 0.000 0.269 343 R C -1.130 175.200 176.300 0.049 0.000 1.025 343 R CA -1.002 55.086 56.100 -0.021 0.000 0.914 343 R CB 2.281 32.552 30.300 -0.050 0.000 1.236 343 R HN 0.711 nan 8.270 nan 0.000 0.465 344 R N 0.389 120.965 120.500 0.128 0.000 2.502 344 R HA 0.559 4.894 4.340 -0.009 0.000 0.298 344 R C -1.062 175.375 176.300 0.228 0.000 1.018 344 R CA -0.380 55.806 56.100 0.144 0.000 0.899 344 R CB 1.717 32.070 30.300 0.088 0.000 1.181 344 R HN 0.772 nan 8.270 nan 0.000 0.444 345 A N 3.408 126.381 122.820 0.254 0.000 2.511 345 A HA 0.195 4.510 4.320 -0.009 0.000 0.242 345 A C 0.777 178.368 177.584 0.013 0.000 1.069 345 A CA -0.382 51.757 52.037 0.170 0.000 0.763 345 A CB 0.873 19.964 19.000 0.153 0.000 1.001 345 A HN 0.637 nan 8.150 nan 0.000 0.498 346 V N 2.082 121.941 119.914 -0.091 0.000 2.426 346 V HA 0.170 4.285 4.120 -0.009 0.000 0.242 346 V C 1.440 177.489 176.094 -0.075 0.000 1.036 346 V CA 1.798 64.064 62.300 -0.056 0.000 1.044 346 V CB -0.642 31.144 31.823 -0.061 0.000 0.688 346 V HN 1.008 nan 8.190 nan 0.000 0.462 347 A N 0.584 123.324 122.820 -0.134 0.000 2.340 347 A HA 0.545 4.860 4.320 -0.009 0.000 0.331 347 A C 0.043 177.570 177.584 -0.095 0.000 1.140 347 A CA -0.619 51.356 52.037 -0.104 0.000 0.801 347 A CB 0.425 19.356 19.000 -0.116 0.000 1.234 347 A HN 0.541 nan 8.150 nan 0.000 0.469 348 E N 1.468 121.633 120.200 -0.058 0.000 2.652 348 E HA 0.219 4.564 4.350 -0.009 0.000 0.255 348 E C 0.005 176.573 176.600 -0.054 0.000 0.952 348 E CA 0.454 56.827 56.400 -0.045 0.000 0.947 348 E CB 0.351 30.036 29.700 -0.026 0.000 0.912 348 E HN 0.371 nan 8.360 nan 0.000 0.489 349 S N 1.883 117.556 115.700 -0.045 0.000 2.715 349 S HA 0.288 4.753 4.470 -0.009 0.000 0.307 349 S C -1.168 173.434 174.600 0.003 0.000 1.119 349 S CA -0.836 57.349 58.200 -0.025 0.000 0.937 349 S CB 1.650 64.856 63.200 0.011 0.000 1.150 349 S HN 0.667 nan 8.310 nan 0.000 0.521 350 E N 1.551 121.766 120.200 0.024 0.000 2.272 350 E HA 0.557 4.901 4.350 -0.009 0.000 0.269 350 E C -2.149 174.486 176.600 0.058 0.000 0.877 350 E CA -0.627 55.798 56.400 0.042 0.000 0.755 350 E CB 1.549 31.264 29.700 0.025 0.000 1.192 350 E HN 0.437 nan 8.360 nan 0.000 0.422 351 L N 2.538 123.812 121.223 0.085 0.000 2.516 351 L HA 0.436 4.771 4.340 -0.009 0.000 0.267 351 L C 0.527 177.478 176.870 0.134 0.000 0.957 351 L CA 0.682 55.562 54.840 0.067 0.000 0.860 351 L CB 1.944 44.010 42.059 0.011 0.000 1.265 351 L HN 0.858 nan 8.230 nan 0.000 0.403 352 G N 2.628 111.487 108.800 0.097 0.000 2.341 352 G HA2 0.021 3.975 3.960 -0.009 0.000 0.292 352 G HA3 0.021 3.975 3.960 -0.009 0.000 0.292 352 G C 1.027 176.053 174.900 0.210 0.000 1.021 352 G CA 1.000 46.185 45.100 0.143 0.000 0.905 352 G HN 1.887 nan 8.290 nan 0.000 0.508 353 G N -2.865 106.002 108.800 0.110 0.000 2.176 353 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.253 353 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.253 353 G C 0.362 175.234 174.900 -0.048 0.000 0.979 353 G CA 0.855 45.952 45.100 -0.005 0.000 0.641 353 G HN 1.223 nan 8.290 nan 0.000 0.530 354 Y N -0.239 120.063 120.300 0.004 0.000 2.432 354 Y HA 0.689 5.234 4.550 -0.009 0.000 0.322 354 Y C 0.995 176.896 175.900 0.002 0.000 1.246 354 Y CA -0.921 57.188 58.100 0.014 0.000 1.268 354 Y CB 0.845 39.323 38.460 0.030 0.000 1.276 354 Y HN 0.128 nan 8.280 nan 0.000 0.499 355 R N 2.023 122.634 120.500 0.184 0.000 2.215 355 R HA 0.437 4.772 4.340 -0.009 0.000 0.337 355 R C -1.723 174.588 176.300 0.018 0.000 1.010 355 R CA -0.594 55.554 56.100 0.080 0.000 0.871 355 R CB -0.139 30.200 30.300 0.064 0.000 1.134 355 R HN 0.582 nan 8.270 nan 0.000 0.477 356 I N 7.928 128.463 120.570 -0.058 0.000 2.294 356 I HA 0.225 4.390 4.170 -0.009 0.000 0.295 356 I C -2.025 173.977 176.117 -0.192 0.000 1.098 356 I CA -2.657 58.498 61.300 -0.242 0.000 1.277 356 I CB 1.173 39.079 38.000 -0.156 0.000 1.434 356 I HN 0.489 nan 8.210 nan 0.000 0.498 357 P HA -0.011 nan 4.420 nan 0.000 0.261 357 P C -0.317 176.948 177.300 -0.057 0.000 1.173 357 P CA 0.074 63.132 63.100 -0.069 0.000 0.760 357 P CB 0.440 32.157 31.700 0.027 0.000 0.783 358 A N 4.114 126.919 122.820 -0.025 0.000 2.531 358 A HA 0.388 4.703 4.320 -0.009 0.000 0.236 358 A C 1.713 179.300 177.584 0.006 0.000 1.062 358 A CA 0.783 52.808 52.037 -0.019 0.000 0.760 358 A CB -1.153 17.837 19.000 -0.018 0.000 0.995 358 A HN 0.877 nan 8.150 nan 0.000 0.501 359 G N 0.314 109.121 108.800 0.012 0.000 2.212 359 G HA2 0.090 4.045 3.960 -0.009 0.000 0.266 359 G HA3 0.090 4.045 3.960 -0.009 0.000 0.266 359 G C 0.750 175.687 174.900 0.061 0.000 0.978 359 G CA 0.807 45.927 45.100 0.033 0.000 0.632 359 G HN 2.268 nan 8.290 nan 0.000 0.537 360 A N -0.093 122.763 122.820 0.059 0.000 2.448 360 A HA 0.510 4.824 4.320 -0.009 0.000 0.239 360 A C 0.023 177.685 177.584 0.129 0.000 1.080 360 A CA 0.862 52.965 52.037 0.110 0.000 0.779 360 A CB 0.212 19.207 19.000 -0.009 0.000 1.026 360 A HN 0.422 nan 8.150 nan 0.000 0.499 361 D N 0.536 121.055 120.400 0.197 0.000 2.414 361 D HA 0.471 5.106 4.640 -0.009 0.000 0.232 361 D C -0.254 176.165 176.300 0.197 0.000 1.070 361 D CA 0.050 54.145 54.000 0.158 0.000 0.839 361 D CB 1.265 42.142 40.800 0.127 0.000 1.079 361 D HN 0.554 nan 8.370 nan 0.000 0.521 362 I N 2.135 122.775 120.570 0.117 0.000 2.676 362 I HA 0.646 4.811 4.170 -0.009 0.000 0.309 362 I C -1.192 174.957 176.117 0.054 0.000 0.990 362 I CA -0.891 60.465 61.300 0.093 0.000 1.168 362 I CB 1.330 39.308 38.000 -0.037 0.000 1.343 362 I HN 0.421 nan 8.210 nan 0.000 0.482 363 I N 6.465 127.073 120.570 0.064 0.000 2.722 363 I HA 0.432 4.597 4.170 -0.009 0.000 0.292 363 I C -1.883 174.282 176.117 0.079 0.000 1.267 363 I CA -0.507 60.807 61.300 0.023 0.000 1.036 363 I CB 1.930 39.924 38.000 -0.010 0.000 1.281 363 I HN 0.773 nan 8.210 nan 0.000 0.423 364 Y N 3.784 124.024 120.300 -0.099 0.000 2.638 364 Y HA 0.769 5.313 4.550 -0.009 0.000 0.339 364 Y C -1.169 174.681 175.900 -0.084 0.000 1.084 364 Y CA -1.204 56.845 58.100 -0.085 0.000 1.068 364 Y CB 1.633 40.039 38.460 -0.090 0.000 1.294 364 Y HN 0.396 nan 8.280 nan 0.000 0.480 365 S N 1.960 117.690 115.700 0.051 0.000 2.718 365 S HA 0.425 4.890 4.470 -0.009 0.000 0.294 365 S C -2.402 172.281 174.600 0.138 0.000 1.157 365 S CA -1.627 56.576 58.200 0.006 0.000 1.121 365 S CB 0.925 64.205 63.200 0.133 0.000 1.015 365 S HN 0.572 nan 8.310 nan 0.000 0.479 366 P HA -0.140 nan 4.420 nan 0.000 0.220 366 P C 0.841 178.243 177.300 0.169 0.000 1.144 366 P CA 0.822 64.017 63.100 0.157 0.000 0.800 366 P CB -0.079 31.676 31.700 0.091 0.000 0.772 367 Y N 0.710 121.092 120.300 0.135 0.000 2.114 367 Y HA -0.190 4.354 4.550 -0.009 0.000 0.284 367 Y C 2.335 178.299 175.900 0.107 0.000 1.143 367 Y CA 1.828 60.014 58.100 0.144 0.000 1.135 367 Y CB -1.032 37.590 38.460 0.269 0.000 0.980 367 Y HN -0.098 nan 8.280 nan 0.000 0.499 368 A N 0.378 123.185 122.820 -0.022 0.000 1.898 368 A HA -0.112 4.202 4.320 -0.009 0.000 0.216 368 A C 2.356 179.905 177.584 -0.060 0.000 1.181 368 A CA 1.730 53.701 52.037 -0.110 0.000 0.620 368 A CB -1.117 17.916 19.000 0.055 0.000 0.819 368 A HN 0.576 nan 8.150 nan 0.000 0.442 369 I N -0.269 120.326 120.570 0.041 0.000 2.163 369 I HA -0.339 3.825 4.170 -0.009 0.000 0.243 369 I C 2.644 178.852 176.117 0.153 0.000 1.085 369 I CA 1.709 63.064 61.300 0.092 0.000 1.347 369 I CB -0.436 37.645 38.000 0.136 0.000 1.044 369 I HN 0.449 nan 8.210 nan 0.000 0.408 370 Q N 0.271 120.140 119.800 0.115 0.000 2.364 370 Q HA -0.124 4.210 4.340 -0.009 0.000 0.207 370 Q C 1.258 177.234 176.000 -0.039 0.000 0.970 370 Q CA 0.878 56.764 55.803 0.138 0.000 0.888 370 Q CB -0.023 28.728 28.738 0.022 0.000 0.951 370 Q HN 0.482 nan 8.270 nan 0.000 0.469 371 R N 0.511 120.954 120.500 -0.095 0.000 2.613 371 R HA 0.115 4.449 4.340 -0.009 0.000 0.361 371 R C -0.596 175.690 176.300 -0.023 0.000 1.072 371 R CA -0.204 55.804 56.100 -0.154 0.000 1.089 371 R CB 0.555 30.641 30.300 -0.356 0.000 1.343 371 R HN 0.016 nan 8.270 nan 0.000 0.571 372 D N 1.005 121.471 120.400 0.109 0.000 2.295 372 D HA 0.111 4.745 4.640 -0.009 0.000 0.248 372 D C -1.725 174.640 176.300 0.108 0.000 1.154 372 D CA -2.479 51.567 54.000 0.076 0.000 0.857 372 D CB 1.825 42.654 40.800 0.050 0.000 1.117 372 D HN -0.136 nan 8.370 nan 0.000 0.468 373 P HA -0.149 nan 4.420 nan 0.000 0.215 373 P C 0.877 178.185 177.300 0.013 0.000 1.157 373 P CA 1.583 64.708 63.100 0.042 0.000 0.874 373 P CB 0.236 31.946 31.700 0.017 0.000 0.790 374 K N -0.825 119.571 120.400 -0.007 0.000 2.286 374 K HA -0.053 4.262 4.320 -0.009 0.000 0.203 374 K C 1.801 178.351 176.600 -0.084 0.000 1.045 374 K CA 1.306 57.572 56.287 -0.034 0.000 0.935 374 K CB -0.393 32.090 32.500 -0.028 0.000 0.737 374 K HN 0.104 nan 8.250 nan 0.000 0.460 375 S N -0.868 114.759 115.700 -0.121 0.000 2.511 375 S HA 0.139 4.604 4.470 -0.009 0.000 0.214 375 S C -0.553 173.651 174.600 -0.661 0.000 0.997 375 S CA -0.085 57.900 58.200 -0.359 0.000 0.908 375 S CB 0.256 63.207 63.200 -0.414 0.000 0.803 375 S HN 0.146 nan 8.310 nan 0.000 0.504 376 Y N 0.432 120.697 120.300 -0.059 0.000 2.524 376 Y HA 0.364 4.908 4.550 -0.009 0.000 0.347 376 Y C 0.506 176.354 175.900 -0.087 0.000 1.005 376 Y CA -1.344 56.699 58.100 -0.094 0.000 1.025 376 Y CB 1.061 39.456 38.460 -0.110 0.000 1.275 376 Y HN -0.170 nan 8.280 nan 0.000 0.460 377 D N 0.182 120.612 120.400 0.050 0.000 2.083 377 D HA -0.115 4.520 4.640 -0.009 0.000 0.199 377 D C 0.009 176.311 176.300 0.004 0.000 0.980 377 D CA 1.645 55.645 54.000 0.001 0.000 0.851 377 D CB 0.146 40.927 40.800 -0.031 0.000 0.997 377 D HN 0.512 nan 8.370 nan 0.000 0.449 378 D N 0.531 120.921 120.400 -0.016 0.000 2.896 378 D HA 0.007 4.642 4.640 -0.009 0.000 0.240 378 D C 0.807 177.089 176.300 -0.030 0.000 1.193 378 D CA -0.048 53.937 54.000 -0.025 0.000 0.983 378 D CB 0.096 40.868 40.800 -0.046 0.000 1.074 378 D HN 0.077 nan 8.370 nan 0.000 0.496 379 N N 1.088 119.791 118.700 0.004 0.000 2.231 379 N HA -0.250 4.485 4.740 -0.009 0.000 0.199 379 N C 0.816 176.292 175.510 -0.057 0.000 0.965 379 N CA 1.588 54.640 53.050 0.003 0.000 0.919 379 N CB 0.003 38.502 38.487 0.019 0.000 1.067 379 N HN 0.352 nan 8.380 nan 0.000 0.583 380 L N -0.920 120.282 121.223 -0.034 0.000 3.122 380 L HA 0.315 4.649 4.340 -0.009 0.000 0.274 380 L C -0.041 176.833 176.870 0.008 0.000 1.222 380 L CA -0.235 54.590 54.840 -0.025 0.000 1.028 380 L CB 0.291 42.348 42.059 -0.003 0.000 1.386 380 L HN 0.126 nan 8.230 nan 0.000 0.578 381 E N 1.349 121.543 120.200 -0.011 0.000 2.115 381 E HA 0.130 4.474 4.350 -0.009 0.000 0.282 381 E C -0.998 175.612 176.600 0.016 0.000 0.987 381 E CA -0.795 55.621 56.400 0.027 0.000 0.797 381 E CB 1.414 31.116 29.700 0.003 0.000 1.086 381 E HN -0.003 nan 8.360 nan 0.000 0.397 382 F N 4.519 124.437 119.950 -0.054 0.000 2.571 382 F HA 0.005 4.526 4.527 -0.009 0.000 0.384 382 F C 0.015 175.730 175.800 -0.141 0.000 1.058 382 F CA 0.394 58.329 58.000 -0.109 0.000 1.200 382 F CB 0.386 39.308 39.000 -0.130 0.000 1.077 382 F HN 0.230 nan 8.300 nan 0.000 0.558 383 D N 8.511 128.506 120.400 -0.676 0.000 2.411 383 D HA 0.260 4.895 4.640 -0.009 0.000 0.239 383 D C -2.381 173.579 176.300 -0.567 0.000 1.307 383 D CA -1.779 51.930 54.000 -0.485 0.000 0.930 383 D CB 1.480 42.111 40.800 -0.282 0.000 1.395 383 D HN 0.170 nan 8.370 nan 0.000 0.536 384 P HA 0.008 nan 4.420 nan 0.000 0.234 384 P C 0.190 177.451 177.300 -0.065 0.000 1.162 384 P CA 0.756 63.646 63.100 -0.350 0.000 0.759 384 P CB 0.333 31.723 31.700 -0.516 0.000 0.813 385 D N -1.440 118.897 120.400 -0.105 0.000 2.424 385 D HA 0.061 4.695 4.640 -0.009 0.000 0.220 385 D C 1.590 177.791 176.300 -0.166 0.000 1.150 385 D CA 0.100 54.077 54.000 -0.039 0.000 0.831 385 D CB 0.140 40.959 40.800 0.031 0.000 0.981 385 D HN 0.365 nan 8.370 nan 0.000 0.500 386 R N -0.422 119.831 120.500 -0.412 0.000 2.276 386 R HA 0.029 4.363 4.340 -0.009 0.000 0.196 386 R C 0.611 176.540 176.300 -0.619 0.000 0.961 386 R CA 0.038 55.805 56.100 -0.555 0.000 1.024 386 R CB -0.414 29.416 30.300 -0.784 0.000 0.940 386 R HN 0.047 nan 8.270 nan 0.000 0.480 387 W N 1.719 122.996 121.300 -0.039 0.000 3.121 387 W HA 0.382 5.037 4.660 -0.008 0.000 0.441 387 W C -0.535 175.977 176.519 -0.011 0.000 0.878 387 W CA -0.888 56.443 57.345 -0.024 0.000 2.101 387 W CB 0.362 29.794 29.460 -0.047 0.000 1.067 387 W HN -0.106 nan 8.180 nan 0.000 0.834 388 L N 2.023 123.293 121.223 0.078 0.000 2.276 388 L HA 0.226 4.561 4.340 -0.009 0.000 0.286 388 L C -1.000 175.902 176.870 0.055 0.000 1.061 388 L CA -1.939 52.939 54.840 0.063 0.000 0.807 388 L CB 1.508 43.578 42.059 0.018 0.000 1.177 388 L HN -0.214 nan 8.230 nan 0.000 0.429 389 P HA -0.328 nan 4.420 nan 0.000 0.224 389 P C 1.273 178.590 177.300 0.027 0.000 1.130 389 P CA 1.619 64.747 63.100 0.046 0.000 0.976 389 P CB 0.258 31.979 31.700 0.035 0.000 0.781 390 E N -1.078 119.130 120.200 0.013 0.000 2.058 390 E HA -0.239 4.105 4.350 -0.009 0.000 0.194 390 E C 2.196 178.787 176.600 -0.015 0.000 0.997 390 E CA 1.200 57.599 56.400 -0.002 0.000 0.801 390 E CB -0.177 29.519 29.700 -0.006 0.000 0.746 390 E HN 0.077 nan 8.360 nan 0.000 0.450 391 R N -0.616 119.868 120.500 -0.028 0.000 2.161 391 R HA 0.056 4.391 4.340 -0.009 0.000 0.213 391 R C 2.256 178.524 176.300 -0.053 0.000 1.055 391 R CA 0.666 56.730 56.100 -0.060 0.000 0.996 391 R CB -0.027 30.212 30.300 -0.101 0.000 0.901 391 R HN 0.165 nan 8.270 nan 0.000 0.456 392 A N 1.008 123.830 122.820 0.002 0.000 1.908 392 A HA -0.174 4.140 4.320 -0.009 0.000 0.218 392 A C 2.266 179.883 177.584 0.055 0.000 1.181 392 A CA 1.857 53.944 52.037 0.084 0.000 0.627 392 A CB -0.556 18.532 19.000 0.146 0.000 0.818 392 A HN 0.404 nan 8.150 nan 0.000 0.445 393 A N -0.215 122.617 122.820 0.021 0.000 2.015 393 A HA -0.147 4.167 4.320 -0.009 0.000 0.219 393 A C 1.921 179.493 177.584 -0.020 0.000 1.163 393 A CA 1.349 53.389 52.037 0.004 0.000 0.646 393 A CB -0.611 18.389 19.000 0.000 0.000 0.806 393 A HN 0.588 nan 8.150 nan 0.000 0.448 394 N N 0.213 118.891 118.700 -0.037 0.000 2.149 394 N HA -0.096 4.639 4.740 -0.009 0.000 0.188 394 N C 0.261 175.712 175.510 -0.098 0.000 1.019 394 N CA 1.018 54.030 53.050 -0.064 0.000 0.857 394 N CB -0.172 38.269 38.487 -0.076 0.000 0.997 394 N HN 0.266 nan 8.380 nan 0.000 0.426 395 V N 3.359 123.211 119.914 -0.103 0.000 2.488 395 V HA 0.144 4.259 4.120 -0.009 0.000 0.277 395 V C -1.726 174.300 176.094 -0.113 0.000 1.046 395 V CA -1.260 60.934 62.300 -0.176 0.000 0.986 395 V CB 0.922 32.681 31.823 -0.107 0.000 0.989 395 V HN 0.086 nan 8.190 nan 0.000 0.475 396 P HA -0.035 nan 4.420 nan 0.000 0.274 396 P C 0.890 178.170 177.300 -0.034 0.000 1.224 396 P CA 0.156 63.211 63.100 -0.075 0.000 0.803 396 P CB 0.552 32.199 31.700 -0.088 0.000 0.876 397 K N 0.005 120.408 120.400 0.004 0.000 2.057 397 K HA -0.131 4.183 4.320 -0.009 0.000 0.206 397 K C 0.626 177.074 176.600 -0.254 0.000 1.050 397 K CA 1.727 57.976 56.287 -0.063 0.000 0.935 397 K CB -0.206 32.336 32.500 0.070 0.000 0.715 397 K HN 0.485 nan 8.250 nan 0.000 0.439 398 Y N -1.102 119.195 120.300 -0.005 0.000 2.734 398 Y HA 0.307 4.851 4.550 -0.009 0.000 0.278 398 Y C 0.748 176.663 175.900 0.025 0.000 1.108 398 Y CA -0.542 57.561 58.100 0.006 0.000 1.211 398 Y CB 0.750 39.194 38.460 -0.027 0.000 1.182 398 Y HN -0.015 nan 8.280 nan 0.000 0.547 399 A N -0.032 122.854 122.820 0.111 0.000 2.275 399 A HA 0.303 4.618 4.320 -0.009 0.000 0.212 399 A C 0.680 178.411 177.584 0.244 0.000 1.201 399 A CA 0.372 52.487 52.037 0.131 0.000 0.843 399 A CB -0.076 18.923 19.000 -0.001 0.000 0.873 399 A HN 0.299 nan 8.150 nan 0.000 0.492 400 M N 0.368 120.082 119.600 0.190 0.000 2.297 400 M HA 0.329 4.804 4.480 -0.009 0.000 0.241 400 M C -1.890 174.444 176.300 0.057 0.000 1.106 400 M CA -0.048 55.355 55.300 0.171 0.000 0.809 400 M CB 0.830 33.587 32.600 0.263 0.000 2.236 400 M HN -0.122 nan 8.290 nan 0.000 0.362 401 K N 2.921 123.375 120.400 0.091 0.000 2.626 401 K HA 0.463 4.777 4.320 -0.009 0.000 0.223 401 K C -2.500 174.166 176.600 0.110 0.000 0.992 401 K CA -1.347 55.006 56.287 0.110 0.000 1.024 401 K CB 1.610 34.198 32.500 0.147 0.000 1.225 401 K HN 0.211 nan 8.250 nan 0.000 0.498 402 P HA -0.034 nan 4.420 nan 0.000 0.221 402 P C -0.363 176.768 177.300 -0.281 0.000 1.150 402 P CA 0.969 63.969 63.100 -0.166 0.000 0.800 402 P CB 0.218 31.722 31.700 -0.326 0.000 0.787 403 F N -1.790 118.159 119.950 -0.002 0.000 2.523 403 F HA 0.422 4.944 4.527 -0.008 0.000 0.329 403 F C 1.034 176.848 175.800 0.023 0.000 1.061 403 F CA -1.011 56.987 58.000 -0.004 0.000 0.967 403 F CB 0.620 39.597 39.000 -0.038 0.000 1.218 403 F HN -0.421 nan 8.300 nan 0.000 0.480 404 S N -0.045 115.781 115.700 0.210 0.000 2.713 404 S HA 0.623 5.088 4.470 -0.009 0.000 0.277 404 S C 0.839 175.525 174.600 0.144 0.000 1.168 404 S CA -0.137 58.167 58.200 0.174 0.000 0.994 404 S CB 1.491 64.778 63.200 0.145 0.000 1.054 404 S HN 0.750 nan 8.310 nan 0.000 0.555 405 A N 0.479 123.389 122.820 0.150 0.000 1.997 405 A HA 0.428 4.743 4.320 -0.009 0.000 0.212 405 A C 1.324 178.951 177.584 0.073 0.000 1.178 405 A CA 0.620 52.737 52.037 0.133 0.000 0.698 405 A CB -1.035 18.114 19.000 0.249 0.000 0.842 405 A HN 0.791 nan 8.150 nan 0.000 0.458 406 G N -0.892 107.937 108.800 0.047 0.000 2.527 406 G HA2 0.195 4.150 3.960 -0.009 0.000 0.279 406 G HA3 0.195 4.150 3.960 -0.009 0.000 0.279 406 G C 0.900 175.806 174.900 0.009 0.000 1.374 406 G CA -0.088 45.024 45.100 0.020 0.000 1.053 406 G HN 0.101 nan 8.290 nan 0.000 0.539 407 K N -0.320 120.073 120.400 -0.011 0.000 2.283 407 K HA -0.001 4.314 4.320 -0.009 0.000 0.202 407 K C 1.366 177.952 176.600 -0.024 0.000 1.048 407 K CA 0.298 56.575 56.287 -0.017 0.000 0.948 407 K CB -0.019 32.461 32.500 -0.034 0.000 0.742 407 K HN 0.243 nan 8.250 nan 0.000 0.458 408 R N 2.141 122.621 120.500 -0.032 0.000 4.138 408 R HA 0.058 4.393 4.340 -0.009 0.000 0.206 408 R C 0.114 176.409 176.300 -0.007 0.000 1.667 408 R CA 0.076 56.150 56.100 -0.042 0.000 1.481 408 R CB 0.096 30.353 30.300 -0.072 0.000 1.388 408 R HN 0.095 nan 8.270 nan 0.000 0.776 409 K N -0.199 120.205 120.400 0.007 0.000 2.306 409 K HA 0.259 4.574 4.320 -0.009 0.000 0.236 409 K C -0.902 175.720 176.600 0.037 0.000 1.013 409 K CA -0.663 55.647 56.287 0.039 0.000 0.857 409 K CB 1.988 34.503 32.500 0.025 0.000 1.214 409 K HN 0.189 nan 8.250 nan 0.000 0.449 410 C N 3.950 123.310 119.300 0.100 0.000 2.281 410 C HA 0.385 4.840 4.460 -0.009 0.000 0.336 410 C C -1.516 173.455 174.990 -0.031 0.000 1.217 410 C CA -2.082 57.003 59.018 0.112 0.000 1.730 410 C CB 0.046 28.046 27.740 0.434 0.000 2.338 410 C HN 0.676 nan 8.230 nan 0.000 0.521 411 P HA -0.070 nan 4.420 nan 0.000 0.219 411 P C 1.107 178.287 177.300 -0.199 0.000 1.146 411 P CA 1.272 64.247 63.100 -0.209 0.000 0.808 411 P CB 0.127 31.572 31.700 -0.425 0.000 0.779 412 S N -0.240 115.326 115.700 -0.222 0.000 2.671 412 S HA -0.033 4.431 4.470 -0.009 0.000 0.220 412 S C 1.173 175.868 174.600 0.158 0.000 0.951 412 S CA 0.240 58.491 58.200 0.086 0.000 0.932 412 S CB -0.834 62.460 63.200 0.157 0.000 0.777 412 S HN 0.347 nan 8.310 nan 0.000 0.508 413 D N 2.262 122.503 120.400 -0.266 0.000 2.126 413 D HA -0.262 4.372 4.640 -0.009 0.000 0.190 413 D C 1.450 177.511 176.300 -0.398 0.000 1.001 413 D CA 1.699 55.075 54.000 -1.040 0.000 0.841 413 D CB -0.714 39.121 40.800 -1.608 0.000 0.949 413 D HN 0.423 nan 8.370 nan 0.000 0.446 414 H N -0.550 118.480 119.070 -0.068 0.000 2.299 414 H HA -0.046 4.506 4.556 -0.008 0.000 0.302 414 H C 2.065 177.520 175.328 0.211 0.000 1.078 414 H CA 1.134 57.225 56.048 0.071 0.000 1.323 414 H CB -0.961 28.883 29.762 0.136 0.000 1.381 414 H HN 0.259 nan 8.280 nan 0.000 0.498 415 F N 1.580 121.716 119.950 0.310 0.000 2.408 415 F HA -0.142 4.379 4.527 -0.010 0.000 0.300 415 F C 2.178 178.112 175.800 0.223 0.000 1.090 415 F CA 0.682 58.871 58.000 0.316 0.000 1.427 415 F CB 0.169 39.427 39.000 0.429 0.000 1.070 415 F HN -0.050 nan 8.300 nan 0.000 0.549 416 S N -0.314 115.541 115.700 0.259 0.000 2.387 416 S HA -0.032 4.433 4.470 -0.009 0.000 0.221 416 S C 1.850 176.500 174.600 0.084 0.000 1.041 416 S CA 0.678 58.980 58.200 0.170 0.000 0.959 416 S CB -0.077 63.341 63.200 0.362 0.000 0.843 416 S HN 0.213 nan 8.310 nan 0.000 0.488 417 M N 1.649 121.320 119.600 0.119 0.000 2.358 417 M HA 0.083 4.558 4.480 -0.009 0.000 0.264 417 M C 2.105 178.394 176.300 -0.019 0.000 1.064 417 M CA 0.685 56.017 55.300 0.054 0.000 1.093 417 M CB -1.587 31.036 32.600 0.039 0.000 1.401 417 M HN 0.361 nan 8.290 nan 0.000 0.440 418 A N 0.497 123.301 122.820 -0.027 0.000 1.855 418 A HA -0.158 4.157 4.320 -0.009 0.000 0.213 418 A C 2.112 179.635 177.584 -0.101 0.000 1.195 418 A CA 1.341 53.330 52.037 -0.081 0.000 0.610 418 A CB -0.665 18.355 19.000 0.033 0.000 0.837 418 A HN 0.619 nan 8.150 nan 0.000 0.444 419 Q N -0.036 119.677 119.800 -0.146 0.000 2.167 419 Q HA -0.062 4.272 4.340 -0.009 0.000 0.202 419 Q C 1.897 177.831 176.000 -0.110 0.000 0.970 419 Q CA 1.512 57.221 55.803 -0.156 0.000 0.855 419 Q CB -0.455 28.133 28.738 -0.249 0.000 0.911 419 Q HN 0.596 nan 8.270 nan 0.000 0.438 420 L N 0.809 121.985 121.223 -0.078 0.000 2.093 420 L HA -0.106 4.229 4.340 -0.009 0.000 0.208 420 L C 2.358 179.198 176.870 -0.050 0.000 1.085 420 L CA 1.562 56.374 54.840 -0.046 0.000 0.755 420 L CB -0.501 41.552 42.059 -0.010 0.000 0.904 420 L HN 0.266 nan 8.230 nan 0.000 0.435 421 T N -0.107 114.410 114.554 -0.062 0.000 2.985 421 T HA -0.027 4.318 4.350 -0.009 0.000 0.266 421 T C 1.895 176.552 174.700 -0.073 0.000 1.076 421 T CA 0.665 62.727 62.100 -0.065 0.000 1.135 421 T CB 0.050 68.868 68.868 -0.084 0.000 0.890 421 T HN 0.119 nan 8.240 nan 0.000 0.480 422 L N 0.409 121.575 121.223 -0.094 0.000 1.938 422 L HA 0.012 4.346 4.340 -0.009 0.000 0.212 422 L C 2.345 179.139 176.870 -0.127 0.000 1.085 422 L CA 1.244 56.017 54.840 -0.111 0.000 0.760 422 L CB -0.459 41.528 42.059 -0.121 0.000 0.888 422 L HN 0.203 nan 8.230 nan 0.000 0.433 423 I N -0.437 120.048 120.570 -0.141 0.000 2.103 423 I HA -0.447 3.717 4.170 -0.009 0.000 0.241 423 I C 2.494 178.564 176.117 -0.078 0.000 1.036 423 I CA 2.138 63.353 61.300 -0.141 0.000 1.300 423 I CB -0.903 37.021 38.000 -0.126 0.000 1.010 423 I HN 0.414 nan 8.210 nan 0.000 0.406 424 T N 0.749 115.278 114.554 -0.043 0.000 2.653 424 T HA -0.293 4.051 4.350 -0.009 0.000 0.268 424 T C 1.969 176.688 174.700 0.031 0.000 1.035 424 T CA 1.934 64.034 62.100 0.000 0.000 1.154 424 T CB -0.487 68.384 68.868 0.005 0.000 0.862 424 T HN 0.577 nan 8.240 nan 0.000 0.441 425 A N 1.304 124.130 122.820 0.010 0.000 1.902 425 A HA 0.190 4.505 4.320 -0.009 0.000 0.217 425 A C 2.643 180.255 177.584 0.047 0.000 1.181 425 A CA 1.909 53.967 52.037 0.036 0.000 0.623 425 A CB -1.207 17.802 19.000 0.016 0.000 0.818 425 A HN 0.532 nan 8.150 nan 0.000 0.443 426 A N 0.109 122.924 122.820 -0.010 0.000 1.842 426 A HA -0.144 4.170 4.320 -0.009 0.000 0.217 426 A C 2.172 179.787 177.584 0.052 0.000 1.206 426 A CA 1.704 53.741 52.037 0.001 0.000 0.630 426 A CB -1.008 17.886 19.000 -0.177 0.000 0.839 426 A HN 0.477 nan 8.150 nan 0.000 0.447 427 L N -0.851 120.418 121.223 0.078 0.000 1.963 427 L HA -0.329 4.006 4.340 -0.009 0.000 0.220 427 L C 3.154 180.248 176.870 0.374 0.000 1.076 427 L CA 1.694 56.694 54.840 0.268 0.000 0.772 427 L CB -0.808 41.439 42.059 0.314 0.000 0.892 427 L HN 0.506 nan 8.230 nan 0.000 0.435 428 A N -0.770 122.244 122.820 0.322 0.000 1.903 428 A HA -0.292 4.023 4.320 -0.009 0.000 0.219 428 A C 2.325 180.034 177.584 0.207 0.000 1.191 428 A CA 2.753 54.977 52.037 0.311 0.000 0.638 428 A CB -1.174 17.965 19.000 0.232 0.000 0.823 428 A HN 0.491 nan 8.150 nan 0.000 0.451 429 T N -0.715 113.920 114.554 0.136 0.000 2.595 429 T HA -0.188 4.157 4.350 -0.009 0.000 0.264 429 T C 2.035 176.756 174.700 0.035 0.000 1.058 429 T CA 1.923 64.072 62.100 0.081 0.000 1.166 429 T CB -0.208 68.698 68.868 0.064 0.000 0.863 429 T HN 0.648 nan 8.240 nan 0.000 0.415 430 K N -0.711 119.657 120.400 -0.053 0.000 2.103 430 K HA -0.004 4.311 4.320 -0.009 0.000 0.204 430 K C 0.599 177.108 176.600 -0.151 0.000 1.052 430 K CA 0.896 57.053 56.287 -0.216 0.000 0.945 430 K CB 0.054 32.250 32.500 -0.508 0.000 0.722 430 K HN 0.475 nan 8.250 nan 0.000 0.443 431 Y N -0.828 119.503 120.300 0.052 0.000 2.853 431 Y HA 0.431 4.976 4.550 -0.008 0.000 0.332 431 Y C -0.183 175.642 175.900 -0.125 0.000 1.229 431 Y CA -1.609 56.417 58.100 -0.124 0.000 1.177 431 Y CB 1.325 39.533 38.460 -0.419 0.000 1.435 431 Y HN -0.259 nan 8.280 nan 0.000 0.659 432 R N 0.808 121.233 120.500 -0.124 0.000 2.658 432 R HA 0.267 4.601 4.340 -0.009 0.000 0.287 432 R C -2.418 173.695 176.300 -0.311 0.000 1.209 432 R CA -0.320 55.740 56.100 -0.067 0.000 1.046 432 R CB 0.575 30.866 30.300 -0.014 0.000 1.247 432 R HN 0.435 nan 8.270 nan 0.000 0.405 433 F N 2.264 122.271 119.950 0.095 0.000 2.394 433 F HA 0.347 4.868 4.527 -0.009 0.000 0.340 433 F C 0.606 176.404 175.800 -0.004 0.000 1.105 433 F CA -0.120 57.901 58.000 0.035 0.000 1.124 433 F CB 1.429 40.460 39.000 0.051 0.000 1.145 433 F HN 0.394 nan 8.300 nan 0.000 0.505 434 E N 2.866 123.110 120.200 0.073 0.000 2.256 434 E HA 0.202 4.546 4.350 -0.009 0.000 0.268 434 E C -1.424 175.181 176.600 0.010 0.000 0.877 434 E CA -0.833 55.578 56.400 0.017 0.000 0.757 434 E CB 1.467 31.145 29.700 -0.038 0.000 1.183 434 E HN 0.657 nan 8.360 nan 0.000 0.418 435 Q N 3.711 123.508 119.800 -0.005 0.000 2.337 435 Q HA 0.219 4.553 4.340 -0.009 0.000 0.255 435 Q C -0.628 175.350 176.000 -0.037 0.000 0.997 435 Q CA -0.588 55.200 55.803 -0.024 0.000 0.925 435 Q CB 1.193 29.914 28.738 -0.029 0.000 1.212 435 Q HN 0.467 nan 8.270 nan 0.000 0.436 436 V N 3.398 123.283 119.914 -0.048 0.000 2.720 436 V HA -0.065 4.049 4.120 -0.009 0.000 0.307 436 V C 0.592 176.659 176.094 -0.044 0.000 1.071 436 V CA 0.333 62.603 62.300 -0.050 0.000 1.199 436 V CB 0.377 32.165 31.823 -0.059 0.000 0.900 436 V HN 0.904 nan 8.190 nan 0.000 0.494 437 A N 4.422 127.218 122.820 -0.039 0.000 2.520 437 A HA 0.483 4.797 4.320 -0.009 0.000 0.235 437 A C 1.614 179.176 177.584 -0.037 0.000 1.065 437 A CA 0.501 52.517 52.037 -0.035 0.000 0.764 437 A CB -0.359 18.623 19.000 -0.031 0.000 1.002 437 A HN 2.269 nan 8.150 nan 0.000 0.502 438 G N 0.444 109.222 108.800 -0.035 0.000 2.205 438 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.261 438 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.261 438 G C 0.760 175.634 174.900 -0.043 0.000 0.980 438 G CA 0.858 45.935 45.100 -0.038 0.000 0.632 438 G HN 1.765 nan 8.290 nan 0.000 0.533 439 S N -0.103 115.571 115.700 -0.043 0.000 2.573 439 S HA 0.378 4.843 4.470 -0.009 0.000 0.277 439 S C 0.395 174.972 174.600 -0.039 0.000 1.346 439 S CA 0.661 58.832 58.200 -0.047 0.000 1.034 439 S CB 0.717 63.887 63.200 -0.050 0.000 0.879 439 S HN 0.854 nan 8.310 nan 0.000 0.528 440 N N 1.741 120.418 118.700 -0.037 0.000 2.776 440 N HA 0.210 4.945 4.740 -0.009 0.000 0.245 440 N C -0.789 174.727 175.510 0.010 0.000 1.121 440 N CA -0.727 52.311 53.050 -0.020 0.000 0.852 440 N CB 0.794 39.258 38.487 -0.040 0.000 1.142 440 N HN 0.593 nan 8.380 nan 0.000 0.514 441 D N 1.380 121.793 120.400 0.022 0.000 2.519 441 D HA 0.125 4.760 4.640 -0.009 0.000 0.238 441 D C -0.078 176.313 176.300 0.152 0.000 1.192 441 D CA -0.400 53.633 54.000 0.055 0.000 0.835 441 D CB -0.261 40.577 40.800 0.062 0.000 0.975 441 D HN 0.391 nan 8.370 nan 0.000 0.490 442 A N 0.184 123.101 122.820 0.163 0.000 2.363 442 A HA 0.419 4.734 4.320 -0.009 0.000 0.270 442 A C 0.236 177.993 177.584 0.289 0.000 1.121 442 A CA -0.750 51.420 52.037 0.222 0.000 0.800 442 A CB 1.081 20.193 19.000 0.187 0.000 1.052 442 A HN 0.240 nan 8.150 nan 0.000 0.493 443 V N 3.277 123.324 119.914 0.221 0.000 2.763 443 V HA 0.225 4.340 4.120 -0.009 0.000 0.306 443 V C 0.670 176.660 176.094 -0.173 0.000 1.059 443 V CA 0.194 62.574 62.300 0.134 0.000 1.138 443 V CB 0.568 32.404 31.823 0.021 0.000 0.940 443 V HN 0.902 nan 8.190 nan 0.000 0.489 444 R N 5.117 125.412 120.500 -0.341 0.000 2.360 444 R HA 0.503 4.838 4.340 -0.009 0.000 0.318 444 R C -1.240 174.863 176.300 -0.328 0.000 0.950 444 R CA -0.585 55.183 56.100 -0.554 0.000 0.837 444 R CB 1.754 31.655 30.300 -0.664 0.000 1.165 444 R HN 0.626 nan 8.270 nan 0.000 0.458 445 V N 6.499 126.209 119.914 -0.340 0.000 2.299 445 V HA 0.462 4.577 4.120 -0.009 0.000 0.255 445 V C 0.116 176.100 176.094 -0.184 0.000 1.100 445 V CA 0.284 62.324 62.300 -0.433 0.000 0.938 445 V CB 0.318 31.780 31.823 -0.603 0.000 1.139 445 V HN 0.955 nan 8.190 nan 0.000 0.490 446 G N 4.683 113.437 108.800 -0.077 0.000 3.194 446 G HA2 0.299 4.254 3.960 -0.009 0.000 0.160 446 G HA3 0.299 4.254 3.960 -0.009 0.000 0.160 446 G C 0.706 175.725 174.900 0.198 0.000 1.267 446 G CA -0.203 44.925 45.100 0.047 0.000 0.962 446 G HN 0.564 nan 8.290 nan 0.000 0.612 447 I N 0.912 121.578 120.570 0.160 0.000 2.546 447 I HA 0.100 4.265 4.170 -0.009 0.000 0.255 447 I C 1.377 177.654 176.117 0.267 0.000 1.163 447 I CA 1.287 62.688 61.300 0.168 0.000 1.457 447 I CB -0.478 37.583 38.000 0.103 0.000 1.092 447 I HN 0.415 nan 8.210 nan 0.000 0.434 448 T N -1.579 113.126 114.554 0.252 0.000 2.838 448 T HA 0.639 4.983 4.350 -0.009 0.000 0.292 448 T C -0.644 174.160 174.700 0.174 0.000 1.113 448 T CA -0.827 61.442 62.100 0.282 0.000 1.008 448 T CB 1.845 70.835 68.868 0.204 0.000 1.259 448 T HN -0.072 nan 8.240 nan 0.000 0.520 449 L N 1.884 123.205 121.223 0.163 0.000 2.264 449 L HA 0.685 5.019 4.340 -0.009 0.000 0.289 449 L C 0.403 177.462 176.870 0.315 0.000 1.044 449 L CA -0.850 54.032 54.840 0.069 0.000 0.807 449 L CB 0.878 42.909 42.059 -0.047 0.000 1.192 449 L HN 0.778 nan 8.230 nan 0.000 0.425 450 R N 2.569 123.131 120.500 0.104 0.000 2.740 450 R HA 0.663 4.997 4.340 -0.009 0.000 0.273 450 R C -3.039 173.067 176.300 -0.325 0.000 0.998 450 R CA -2.271 53.719 56.100 -0.183 0.000 0.900 450 R CB 1.153 31.324 30.300 -0.214 0.000 1.223 450 R HN 0.135 nan 8.270 nan 0.000 0.466 451 P HA 0.087 nan 4.420 nan 0.000 0.271 451 P C -0.320 176.841 177.300 -0.232 0.000 1.226 451 P CA -0.019 62.820 63.100 -0.435 0.000 0.765 451 P CB 0.403 31.739 31.700 -0.606 0.000 0.835 452 H N 1.461 120.455 119.070 -0.127 0.000 2.325 452 H HA -0.191 4.360 4.556 -0.009 0.000 0.293 452 H C 0.526 175.781 175.328 -0.122 0.000 1.106 452 H CA 2.176 58.159 56.048 -0.107 0.000 1.247 452 H CB 0.028 29.744 29.762 -0.076 0.000 1.359 452 H HN 0.432 nan 8.280 nan 0.000 0.488 453 D N -0.923 119.485 120.400 0.014 0.000 2.934 453 D HA 0.120 4.755 4.640 -0.009 0.000 0.249 453 D C -1.564 174.687 176.300 -0.082 0.000 1.293 453 D CA -0.356 53.614 54.000 -0.049 0.000 0.812 453 D CB -0.059 40.722 40.800 -0.033 0.000 1.439 453 D HN 0.022 nan 8.370 nan 0.000 0.555 454 L N 2.620 123.765 121.223 -0.131 0.000 2.361 454 L HA 0.471 4.806 4.340 -0.009 0.000 0.278 454 L C -1.212 175.579 176.870 -0.131 0.000 1.113 454 L CA 0.219 54.975 54.840 -0.139 0.000 0.849 454 L CB 0.420 42.357 42.059 -0.203 0.000 1.155 454 L HN 0.336 nan 8.230 nan 0.000 0.452 455 L N 6.731 127.889 121.223 -0.108 0.000 2.313 455 L HA 0.741 5.075 4.340 -0.009 0.000 0.283 455 L C -0.645 176.162 176.870 -0.104 0.000 1.013 455 L CA -0.923 53.850 54.840 -0.112 0.000 0.816 455 L CB 1.754 43.760 42.059 -0.089 0.000 1.236 455 L HN 0.519 nan 8.230 nan 0.000 0.419 456 V N 0.751 120.590 119.914 -0.125 0.000 2.971 456 V HA 0.643 4.758 4.120 -0.009 0.000 0.309 456 V C -0.859 175.191 176.094 -0.074 0.000 1.130 456 V CA -0.873 61.387 62.300 -0.067 0.000 0.964 456 V CB 2.350 34.163 31.823 -0.015 0.000 1.029 456 V HN 0.770 nan 8.190 nan 0.000 0.427 457 R N 2.700 123.175 120.500 -0.043 0.000 2.494 457 R HA 0.594 4.929 4.340 -0.009 0.000 0.305 457 R C -2.912 173.266 176.300 -0.204 0.000 0.959 457 R CA -1.903 54.127 56.100 -0.116 0.000 0.864 457 R CB 2.728 32.953 30.300 -0.125 0.000 1.159 457 R HN 0.548 nan 8.270 nan 0.000 0.446 458 P HA 0.035 nan 4.420 nan 0.000 0.282 458 P C -0.736 176.115 177.300 -0.748 0.000 1.274 458 P CA -0.402 62.205 63.100 -0.822 0.000 0.770 458 P CB 1.105 32.299 31.700 -0.844 0.000 0.867 459 V N 1.583 121.129 119.914 -0.614 0.000 2.547 459 V HA 0.818 4.932 4.120 -0.009 0.000 0.299 459 V C -0.094 175.846 176.094 -0.257 0.000 1.040 459 V CA -1.306 60.782 62.300 -0.354 0.000 0.913 459 V CB 1.413 33.115 31.823 -0.201 0.000 0.992 459 V HN 0.558 nan 8.190 nan 0.000 0.449 460 A N 4.195 126.939 122.820 -0.127 0.000 2.484 460 A HA 0.672 4.987 4.320 -0.009 0.000 0.268 460 A C 0.775 178.401 177.584 0.071 0.000 1.114 460 A CA 0.341 52.411 52.037 0.056 0.000 0.780 460 A CB -0.442 18.588 19.000 0.051 0.000 1.061 460 A HN 1.891 nan 8.150 nan 0.000 0.505 461 R N 1.873 122.453 120.500 0.132 0.000 2.221 461 R HA 0.574 4.909 4.340 -0.009 0.000 0.327 461 R C 0.867 177.207 176.300 0.067 0.000 1.033 461 R CA 1.297 57.446 56.100 0.082 0.000 0.887 461 R CB -1.452 28.905 30.300 0.094 0.000 1.057 461 R HN 2.805 nan 8.270 nan 0.000 0.455 462 H N 0.000 119.097 119.070 0.045 0.000 2.539 462 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 462 H CA 0.000 56.069 56.048 0.035 0.000 1.023 462 H CB 0.000 29.781 29.762 0.032 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496