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 3d44_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPSP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKDILPNPQS RVCLGRAQXX XDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLRXXXXXC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHSSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.504 175.510 -0.010 0.000 1.280 44 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 44 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 45 T N -0.652 113.900 114.554 -0.002 0.000 2.856 45 T HA 0.207 4.472 4.350 -0.143 0.000 0.306 45 T C -1.744 172.959 174.700 0.005 0.000 1.062 45 T CA -0.843 61.258 62.100 0.002 0.000 1.083 45 T CB 1.033 69.905 68.868 0.005 0.000 0.984 45 T HN 0.162 nan 8.240 nan 0.000 0.542 46 P HA -0.174 nan 4.420 nan 0.000 0.218 46 P C 1.737 179.042 177.300 0.009 0.000 1.154 46 P CA 1.141 64.243 63.100 0.003 0.000 0.872 46 P CB 0.032 31.732 31.700 0.001 0.000 0.790 47 R N 0.021 120.529 120.500 0.013 0.000 2.092 47 R HA -0.137 4.117 4.340 -0.143 0.000 0.231 47 R C 2.047 178.366 176.300 0.031 0.000 1.119 47 R CA 1.494 57.605 56.100 0.018 0.000 0.970 47 R CB -0.289 30.022 30.300 0.018 0.000 0.864 47 R HN 0.281 nan 8.270 nan 0.000 0.440 48 E N -0.381 119.837 120.200 0.031 0.000 2.106 48 E HA -0.133 4.131 4.350 -0.143 0.000 0.192 48 E C 2.000 178.646 176.600 0.076 0.000 0.984 48 E CA 1.242 57.669 56.400 0.045 0.000 0.806 48 E CB 0.070 29.784 29.700 0.024 0.000 0.750 48 E HN 0.103 nan 8.360 nan 0.000 0.458 49 V N 1.200 121.148 119.914 0.057 0.000 2.287 49 V HA -0.289 3.746 4.120 -0.143 0.000 0.248 49 V C 2.329 178.504 176.094 0.135 0.000 1.053 49 V CA 2.218 64.570 62.300 0.086 0.000 1.027 49 V CB -0.787 31.062 31.823 0.043 0.000 0.646 49 V HN 0.339 nan 8.190 nan 0.000 0.447 50 T N 0.477 115.073 114.554 0.071 0.000 2.652 50 T HA -0.180 4.085 4.350 -0.143 0.000 0.267 50 T C 1.870 176.631 174.700 0.102 0.000 1.039 50 T CA 1.833 63.963 62.100 0.051 0.000 1.153 50 T CB -0.349 68.517 68.868 -0.003 0.000 0.863 50 T HN 0.303 nan 8.240 nan 0.000 0.428 51 L N 0.057 121.334 121.223 0.089 0.000 2.046 51 L HA -0.128 4.126 4.340 -0.143 0.000 0.208 51 L C 2.658 179.589 176.870 0.102 0.000 1.077 51 L CA 1.440 56.327 54.840 0.079 0.000 0.747 51 L CB -0.727 41.368 42.059 0.061 0.000 0.896 51 L HN 0.451 nan 8.230 nan 0.000 0.432 52 H N 0.008 119.112 119.070 0.055 0.000 2.319 52 H HA -0.266 4.205 4.556 -0.142 0.000 0.299 52 H C 2.274 177.637 175.328 0.058 0.000 1.092 52 H CA 2.210 58.284 56.048 0.044 0.000 1.302 52 H CB -0.156 29.629 29.762 0.039 0.000 1.373 52 H HN 0.301 nan 8.280 nan 0.000 0.497 53 F N 1.309 121.258 119.950 -0.001 0.000 2.069 53 F HA -0.226 4.215 4.527 -0.143 0.000 0.298 53 F C 2.544 178.279 175.800 -0.110 0.000 1.113 53 F CA 1.446 59.411 58.000 -0.059 0.000 1.214 53 F CB -0.429 38.563 39.000 -0.013 0.000 0.978 53 F HN 0.066 nan 8.300 nan 0.000 0.474 54 L N -0.202 121.150 121.223 0.214 0.000 2.191 54 L HA -0.161 4.094 4.340 -0.143 0.000 0.212 54 L C 2.350 179.195 176.870 -0.041 0.000 1.103 54 L CA 1.155 56.063 54.840 0.112 0.000 0.769 54 L CB -0.537 41.576 42.059 0.090 0.000 0.908 54 L HN 0.096 nan 8.230 nan 0.000 0.438 55 R N -0.882 119.558 120.500 -0.101 0.000 2.246 55 R HA -0.027 4.227 4.340 -0.143 0.000 0.199 55 R C 1.944 178.120 176.300 -0.207 0.000 0.984 55 R CA 1.422 57.443 56.100 -0.133 0.000 1.015 55 R CB 0.062 30.295 30.300 -0.112 0.000 0.930 55 R HN 0.447 nan 8.270 nan 0.000 0.475 56 T N -3.663 110.695 114.554 -0.326 0.000 2.958 56 T HA 0.346 4.610 4.350 -0.143 0.000 0.256 56 T C 0.751 175.239 174.700 -0.352 0.000 0.983 56 T CA -0.107 61.781 62.100 -0.354 0.000 0.924 56 T CB 0.423 68.984 68.868 -0.511 0.000 1.136 56 T HN 0.076 nan 8.240 nan 0.000 0.506 57 A N 0.661 123.189 122.820 -0.486 0.000 2.445 57 A HA 0.686 4.921 4.320 -0.143 0.000 0.242 57 A C 0.684 178.133 177.584 -0.226 0.000 1.075 57 A CA 0.238 51.968 52.037 -0.511 0.000 0.777 57 A CB -0.334 18.150 19.000 -0.860 0.000 1.013 57 A HN 1.064 nan 8.150 nan 0.000 0.493 58 G N -0.585 108.136 108.800 -0.132 0.000 2.655 58 G HA2 0.497 4.371 3.960 -0.143 0.000 0.296 58 G HA3 0.497 4.371 3.960 -0.143 0.000 0.296 58 G C -1.250 173.698 174.900 0.081 0.000 1.485 58 G CA -0.490 44.602 45.100 -0.013 0.000 0.869 58 G HN 1.055 nan 8.290 nan 0.000 0.540 59 H N 2.115 121.202 119.070 0.028 0.000 2.439 59 H HA 0.397 4.867 4.556 -0.143 0.000 0.228 59 H C -2.438 172.918 175.328 0.047 0.000 1.423 59 H CA -1.787 54.294 56.048 0.054 0.000 1.386 59 H CB 1.527 31.354 29.762 0.109 0.000 1.641 59 H HN 0.349 nan 8.280 nan 0.000 0.508 60 P HA 0.062 nan 4.420 nan 0.000 0.268 60 P C -0.661 176.700 177.300 0.102 0.000 1.205 60 P CA 0.078 63.235 63.100 0.094 0.000 0.771 60 P CB 1.596 33.334 31.700 0.063 0.000 0.858 61 L N 2.015 123.256 121.223 0.031 0.000 2.386 61 L HA 0.407 4.661 4.340 -0.143 0.000 0.271 61 L C 0.988 177.886 176.870 0.047 0.000 0.993 61 L CA -0.792 54.065 54.840 0.029 0.000 0.819 61 L CB 2.035 44.065 42.059 -0.049 0.000 1.294 61 L HN 0.340 nan 8.230 nan 0.000 0.414 62 T N -1.800 112.809 114.554 0.091 0.000 2.855 62 T HA 0.091 4.356 4.350 -0.143 0.000 0.314 62 T C 1.233 175.993 174.700 0.101 0.000 1.077 62 T CA -0.283 61.881 62.100 0.107 0.000 1.095 62 T CB 0.774 69.736 68.868 0.158 0.000 0.987 62 T HN 0.829 nan 8.240 nan 0.000 0.546 63 R N 0.249 120.805 120.500 0.093 0.000 2.120 63 R HA -0.126 4.128 4.340 -0.143 0.000 0.234 63 R C 2.080 178.433 176.300 0.089 0.000 1.123 63 R CA 1.344 57.483 56.100 0.065 0.000 0.975 63 R CB -0.810 29.523 30.300 0.055 0.000 0.866 63 R HN 0.798 nan 8.270 nan 0.000 0.446 64 W N 1.629 122.920 121.300 -0.015 0.000 2.355 64 W HA -0.111 4.463 4.660 -0.143 0.000 0.309 64 W C 2.398 178.911 176.519 -0.010 0.000 1.206 64 W CA 2.445 59.782 57.345 -0.013 0.000 1.284 64 W CB -0.369 29.085 29.460 -0.008 0.000 1.145 64 W HN 0.245 nan 8.180 nan 0.000 0.502 65 A N 0.219 123.166 122.820 0.211 0.000 1.908 65 A HA -0.241 3.994 4.320 -0.143 0.000 0.218 65 A C 1.955 179.449 177.584 -0.149 0.000 1.181 65 A CA 1.937 53.977 52.037 0.005 0.000 0.627 65 A CB -1.305 17.786 19.000 0.151 0.000 0.818 65 A HN 0.463 nan 8.150 nan 0.000 0.445 66 L N -0.285 120.885 121.223 -0.089 0.000 2.012 66 L HA -0.224 4.030 4.340 -0.143 0.000 0.210 66 L C 2.492 179.266 176.870 -0.160 0.000 1.073 66 L CA 2.472 57.250 54.840 -0.104 0.000 0.748 66 L CB -0.596 41.413 42.059 -0.083 0.000 0.891 66 L HN 0.519 nan 8.230 nan 0.000 0.431 67 Q N -1.372 118.303 119.800 -0.209 0.000 2.137 67 Q HA -0.045 4.209 4.340 -0.143 0.000 0.198 67 Q C 1.854 177.659 176.000 -0.326 0.000 0.960 67 Q CA 0.989 56.652 55.803 -0.233 0.000 0.847 67 Q CB 0.135 28.750 28.738 -0.205 0.000 0.915 67 Q HN 0.396 nan 8.270 nan 0.000 0.448 68 R N -0.621 119.542 120.500 -0.562 0.000 2.316 68 R HA 0.167 4.422 4.340 -0.143 0.000 0.201 68 R C 0.383 176.335 176.300 -0.580 0.000 0.888 68 R CA 0.313 55.999 56.100 -0.689 0.000 1.041 68 R CB 0.760 30.320 30.300 -1.233 0.000 1.115 68 R HN 0.140 nan 8.270 nan 0.000 0.559 69 Q N 1.117 120.603 119.800 -0.524 0.000 3.007 69 Q HA 0.227 4.481 4.340 -0.143 0.000 0.321 69 Q C -2.555 173.355 176.000 -0.150 0.000 0.784 69 Q CA -1.313 54.317 55.803 -0.289 0.000 0.990 69 Q CB 1.458 30.029 28.738 -0.278 0.000 1.493 69 Q HN -0.040 nan 8.270 nan 0.000 0.382 70 P HA 0.325 nan 4.420 nan 0.000 0.274 70 P C -2.529 174.742 177.300 -0.048 0.000 1.246 70 P CA -1.118 61.933 63.100 -0.081 0.000 0.795 70 P CB 0.170 31.824 31.700 -0.077 0.000 1.006 71 P HA 0.043 nan 4.420 nan 0.000 0.270 71 P C 0.220 177.499 177.300 -0.035 0.000 1.223 71 P CA -0.007 63.091 63.100 -0.003 0.000 0.785 71 P CB 0.074 31.785 31.700 0.019 0.000 0.923 72 S N 1.863 117.561 115.700 -0.003 0.000 2.584 72 S HA 0.146 4.530 4.470 -0.143 0.000 0.270 72 S C -1.673 172.915 174.600 -0.020 0.000 1.346 72 S CA -0.667 57.527 58.200 -0.010 0.000 1.018 72 S CB -0.121 63.085 63.200 0.010 0.000 0.899 72 S HN 0.243 nan 8.310 nan 0.000 0.542 73 P HA -0.121 nan 4.420 nan 0.000 0.216 73 P C 1.431 178.741 177.300 0.018 0.000 1.150 73 P CA 1.264 64.357 63.100 -0.012 0.000 0.843 73 P CB 0.066 31.763 31.700 -0.005 0.000 0.787 74 K N -0.064 120.350 120.400 0.024 0.000 2.057 74 K HA -0.184 4.050 4.320 -0.143 0.000 0.206 74 K C 2.127 178.761 176.600 0.057 0.000 1.050 74 K CA 1.389 57.699 56.287 0.039 0.000 0.935 74 K CB -0.243 32.277 32.500 0.032 0.000 0.715 74 K HN 0.114 nan 8.250 nan 0.000 0.439 75 Q N 0.487 120.320 119.800 0.055 0.000 2.084 75 Q HA -0.135 4.119 4.340 -0.143 0.000 0.202 75 Q C 2.234 178.306 176.000 0.120 0.000 0.978 75 Q CA 1.523 57.376 55.803 0.083 0.000 0.844 75 Q CB -0.064 28.726 28.738 0.086 0.000 0.898 75 Q HN 0.340 nan 8.270 nan 0.000 0.426 76 L N 0.302 121.580 121.223 0.091 0.000 2.056 76 L HA -0.200 4.055 4.340 -0.143 0.000 0.207 76 L C 2.484 179.508 176.870 0.256 0.000 1.078 76 L CA 1.270 56.207 54.840 0.162 0.000 0.749 76 L CB -0.447 41.587 42.059 -0.041 0.000 0.901 76 L HN 0.326 nan 8.230 nan 0.000 0.433 77 E N 0.639 120.935 120.200 0.160 0.000 2.051 77 E HA -0.257 4.007 4.350 -0.143 0.000 0.192 77 E C 1.987 178.679 176.600 0.154 0.000 0.991 77 E CA 1.478 57.973 56.400 0.158 0.000 0.799 77 E CB 0.077 29.838 29.700 0.101 0.000 0.748 77 E HN 0.468 nan 8.360 nan 0.000 0.449 78 E N 0.261 120.530 120.200 0.116 0.000 2.077 78 E HA -0.232 4.032 4.350 -0.143 0.000 0.193 78 E C 2.075 178.729 176.600 0.089 0.000 0.989 78 E CA 1.256 57.708 56.400 0.087 0.000 0.800 78 E CB -0.062 29.682 29.700 0.074 0.000 0.746 78 E HN 0.357 nan 8.360 nan 0.000 0.452 79 E N 0.275 120.558 120.200 0.139 0.000 2.051 79 E HA -0.215 4.049 4.350 -0.143 0.000 0.192 79 E C 1.858 178.480 176.600 0.037 0.000 0.991 79 E CA 0.854 57.348 56.400 0.156 0.000 0.799 79 E CB -0.147 29.731 29.700 0.296 0.000 0.748 79 E HN 0.199 nan 8.360 nan 0.000 0.449 80 F N 1.259 121.074 119.950 -0.226 0.000 2.126 80 F HA -0.141 4.300 4.527 -0.143 0.000 0.299 80 F C 1.869 177.521 175.800 -0.246 0.000 1.096 80 F CA 1.373 59.082 58.000 -0.485 0.000 1.255 80 F CB -0.118 38.565 39.000 -0.528 0.000 0.997 80 F HN 0.028 nan 8.300 nan 0.000 0.479 81 L N -0.124 121.032 121.223 -0.113 0.000 2.362 81 L HA -0.169 4.086 4.340 -0.143 0.000 0.219 81 L C 2.186 178.905 176.870 -0.252 0.000 1.134 81 L CA 1.019 55.757 54.840 -0.169 0.000 0.807 81 L CB -0.559 41.494 42.059 -0.011 0.000 0.927 81 L HN 0.099 nan 8.230 nan 0.000 0.447 82 K N 0.271 120.537 120.400 -0.224 0.000 2.288 82 K HA 0.046 4.280 4.320 -0.143 0.000 0.201 82 K C 0.601 176.823 176.600 -0.631 0.000 1.048 82 K CA 0.424 56.542 56.287 -0.282 0.000 0.956 82 K CB 0.089 32.560 32.500 -0.048 0.000 0.746 82 K HN 0.259 nan 8.250 nan 0.000 0.461 83 I N 3.651 123.879 120.570 -0.571 0.000 2.452 83 I HA 0.060 4.145 4.170 -0.143 0.000 0.287 83 I C -2.156 173.608 176.117 -0.588 0.000 1.079 83 I CA -2.238 58.695 61.300 -0.612 0.000 1.387 83 I CB 0.307 38.060 38.000 -0.412 0.000 1.404 83 I HN -0.142 nan 8.210 nan 0.000 0.522 84 P HA 0.038 nan 4.420 nan 0.000 0.269 84 P C 0.712 177.813 177.300 -0.331 0.000 1.209 84 P CA -0.274 62.599 63.100 -0.379 0.000 0.776 84 P CB 0.806 32.334 31.700 -0.286 0.000 0.876 85 S N 1.778 117.283 115.700 -0.324 0.000 2.383 85 S HA -0.215 4.169 4.470 -0.143 0.000 0.227 85 S C 1.154 175.457 174.600 -0.495 0.000 1.026 85 S CA 1.150 59.056 58.200 -0.491 0.000 0.981 85 S CB -1.177 61.701 63.200 -0.538 0.000 0.818 85 S HN 0.567 nan 8.310 nan 0.000 0.472 86 N N -0.275 118.263 118.700 -0.269 0.000 2.741 86 N HA -0.154 4.500 4.740 -0.143 0.000 0.250 86 N C -1.162 174.283 175.510 -0.109 0.000 1.115 86 N CA 0.447 53.405 53.050 -0.153 0.000 0.724 86 N CB -2.382 36.030 38.487 -0.126 0.000 1.090 86 N HN 0.440 nan 8.380 nan 0.000 0.558 87 F N -0.106 119.831 119.950 -0.023 0.000 2.529 87 F HA 0.197 4.639 4.527 -0.143 0.000 0.365 87 F C 1.300 177.098 175.800 -0.004 0.000 1.102 87 F CA -0.372 57.622 58.000 -0.010 0.000 1.271 87 F CB 0.520 39.514 39.000 -0.010 0.000 1.120 87 F HN -0.203 nan 8.300 nan 0.000 0.579 88 V N 3.982 124.042 119.914 0.242 0.000 2.583 88 V HA 0.223 4.258 4.120 -0.143 0.000 0.287 88 V C 0.163 176.311 176.094 0.091 0.000 1.051 88 V CA -0.437 61.937 62.300 0.123 0.000 1.010 88 V CB 1.409 33.283 31.823 0.085 0.000 0.988 88 V HN 0.888 nan 8.190 nan 0.000 0.478 89 S N 5.937 121.673 115.700 0.059 0.000 2.610 89 S HA 0.406 4.791 4.470 -0.143 0.000 0.273 89 S C -1.781 172.836 174.600 0.029 0.000 1.274 89 S CA -1.209 57.013 58.200 0.036 0.000 1.023 89 S CB 1.416 64.635 63.200 0.032 0.000 0.962 89 S HN 0.537 nan 8.310 nan 0.000 0.523 90 P HA -0.082 nan 4.420 nan 0.000 0.218 90 P C 0.808 178.139 177.300 0.053 0.000 1.146 90 P CA 1.182 64.319 63.100 0.062 0.000 0.813 90 P CB 0.002 31.745 31.700 0.071 0.000 0.778 91 E N -0.665 119.555 120.200 0.034 0.000 2.150 91 E HA -0.142 4.123 4.350 -0.143 0.000 0.193 91 E C 1.467 178.080 176.600 0.022 0.000 0.985 91 E CA 0.972 57.388 56.400 0.027 0.000 0.814 91 E CB -0.852 28.860 29.700 0.021 0.000 0.752 91 E HN 0.289 nan 8.360 nan 0.000 0.466 92 D N -0.290 120.121 120.400 0.019 0.000 2.348 92 D HA -0.038 4.516 4.640 -0.143 0.000 0.216 92 D C -0.238 176.063 176.300 0.002 0.000 0.970 92 D CA 0.467 54.475 54.000 0.015 0.000 0.889 92 D CB 0.164 40.977 40.800 0.022 0.000 0.912 92 D HN 0.076 nan 8.370 nan 0.000 0.524 93 L N 1.155 122.369 121.223 -0.014 0.000 2.298 93 L HA 0.226 4.480 4.340 -0.143 0.000 0.284 93 L C -0.612 176.244 176.870 -0.022 0.000 1.013 93 L CA -0.427 54.376 54.840 -0.062 0.000 0.824 93 L CB 1.854 43.786 42.059 -0.212 0.000 1.221 93 L HN -0.327 nan 8.230 nan 0.000 0.418 94 D N 5.781 126.177 120.400 -0.007 0.000 2.590 94 D HA 0.325 4.880 4.640 -0.143 0.000 0.280 94 D C -0.832 175.481 176.300 0.022 0.000 1.197 94 D CA -0.005 54.007 54.000 0.019 0.000 0.967 94 D CB -0.017 40.794 40.800 0.018 0.000 0.987 94 D HN 0.365 nan 8.370 nan 0.000 0.508 95 I N 3.014 123.606 120.570 0.038 0.000 2.563 95 I HA 0.253 4.337 4.170 -0.143 0.000 0.276 95 I C -2.264 173.885 176.117 0.053 0.000 1.074 95 I CA -1.998 59.318 61.300 0.026 0.000 1.124 95 I CB 1.792 39.763 38.000 -0.049 0.000 1.225 95 I HN -0.054 nan 8.210 nan 0.000 0.482 96 P HA 0.083 nan 4.420 nan 0.000 0.262 96 P C 1.025 178.294 177.300 -0.052 0.000 1.182 96 P CA 0.847 63.937 63.100 -0.016 0.000 0.761 96 P CB 0.645 32.340 31.700 -0.008 0.000 0.795 97 G N 2.799 111.530 108.800 -0.115 0.000 2.176 97 G HA2 -0.310 3.564 3.960 -0.143 0.000 0.253 97 G HA3 -0.310 3.564 3.960 -0.143 0.000 0.253 97 G C 0.880 175.658 174.900 -0.203 0.000 0.979 97 G CA 0.673 45.696 45.100 -0.129 0.000 0.641 97 G HN 0.785 nan 8.290 nan 0.000 0.530 98 H N -0.630 118.252 119.070 -0.313 0.000 2.423 98 H HA 0.495 4.966 4.556 -0.143 0.000 0.297 98 H C 2.576 177.703 175.328 -0.335 0.000 1.075 98 H CA 1.786 57.449 56.048 -0.642 0.000 1.342 98 H CB -0.574 28.445 29.762 -1.239 0.000 1.395 98 H HN 0.678 nan 8.280 nan 0.000 0.530 99 A N 1.051 123.398 122.820 -0.788 0.000 1.940 99 A HA -0.214 4.021 4.320 -0.143 0.000 0.219 99 A C 2.591 180.085 177.584 -0.149 0.000 1.176 99 A CA 1.901 53.684 52.037 -0.424 0.000 0.631 99 A CB -1.099 17.653 19.000 -0.412 0.000 0.814 99 A HN 0.706 nan 8.150 nan 0.000 0.446 100 S N -0.638 114.985 115.700 -0.128 0.000 2.507 100 S HA -0.064 4.320 4.470 -0.143 0.000 0.235 100 S C 1.336 175.939 174.600 0.004 0.000 0.988 100 S CA 1.385 59.553 58.200 -0.053 0.000 0.944 100 S CB -0.229 62.945 63.200 -0.045 0.000 0.762 100 S HN 0.619 nan 8.310 nan 0.000 0.526 101 K N 0.766 121.203 120.400 0.062 0.000 2.387 101 K HA 0.240 4.474 4.320 -0.143 0.000 0.203 101 K C -0.856 175.853 176.600 0.182 0.000 1.030 101 K CA -0.151 56.225 56.287 0.148 0.000 1.099 101 K CB 0.413 33.080 32.500 0.278 0.000 0.863 101 K HN 0.376 nan 8.250 nan 0.000 0.529 102 D N 0.994 121.480 120.400 0.144 0.000 2.193 102 D HA 0.091 4.646 4.640 -0.143 0.000 0.244 102 D C 0.602 176.888 176.300 -0.022 0.000 1.064 102 D CA -0.158 53.914 54.000 0.120 0.000 0.845 102 D CB 1.957 42.866 40.800 0.180 0.000 1.148 102 D HN -0.044 nan 8.370 nan 0.000 0.464 103 R N 1.936 122.369 120.500 -0.112 0.000 2.075 103 R HA -0.088 4.167 4.340 -0.143 0.000 0.232 103 R C -0.225 175.735 176.300 -0.566 0.000 1.126 103 R CA 1.179 57.040 56.100 -0.398 0.000 0.963 103 R CB 0.215 30.172 30.300 -0.572 0.000 0.858 103 R HN 0.408 nan 8.270 nan 0.000 0.435 104 Y N -1.385 118.934 120.300 0.031 0.000 2.391 104 Y HA 0.319 4.783 4.550 -0.143 0.000 0.341 104 Y C 0.840 176.748 175.900 0.013 0.000 0.965 104 Y CA -0.433 57.676 58.100 0.014 0.000 1.067 104 Y CB 1.832 40.296 38.460 0.005 0.000 1.199 104 Y HN -0.107 nan 8.280 nan 0.000 0.450 105 K N 0.692 121.173 120.400 0.135 0.000 2.283 105 K HA -0.127 4.107 4.320 -0.143 0.000 0.202 105 K C 0.873 177.505 176.600 0.053 0.000 1.048 105 K CA 2.008 58.344 56.287 0.083 0.000 0.948 105 K CB -0.556 31.970 32.500 0.044 0.000 0.742 105 K HN 0.825 nan 8.250 nan 0.000 0.458 106 D N -0.789 119.621 120.400 0.016 0.000 2.350 106 D HA 0.017 4.571 4.640 -0.143 0.000 0.213 106 D C 0.145 176.313 176.300 -0.219 0.000 1.031 106 D CA -0.015 53.913 54.000 -0.120 0.000 0.861 106 D CB 0.156 40.846 40.800 -0.183 0.000 0.926 106 D HN 0.336 nan 8.370 nan 0.000 0.520 107 I N 1.751 122.294 120.570 -0.045 0.000 2.405 107 I HA 0.354 4.438 4.170 -0.143 0.000 0.280 107 I C -0.360 175.819 176.117 0.104 0.000 1.027 107 I CA -0.560 60.743 61.300 0.005 0.000 1.161 107 I CB 1.007 39.064 38.000 0.096 0.000 1.300 107 I HN -0.111 nan 8.210 nan 0.000 0.463 108 L N 7.568 128.857 121.223 0.109 0.000 2.354 108 L HA 0.599 4.853 4.340 -0.143 0.000 0.264 108 L C -2.412 174.527 176.870 0.115 0.000 1.008 108 L CA -1.860 53.050 54.840 0.116 0.000 0.819 108 L CB 2.765 44.862 42.059 0.063 0.000 1.339 108 L HN 0.284 nan 8.230 nan 0.000 0.420 109 P HA 0.144 nan 4.420 nan 0.000 0.282 109 P C -1.219 176.112 177.300 0.051 0.000 1.262 109 P CA -0.521 62.607 63.100 0.046 0.000 0.773 109 P CB 0.433 32.117 31.700 -0.028 0.000 0.879 110 N N 5.324 124.054 118.700 0.049 0.000 2.411 110 N HA -0.009 4.645 4.740 -0.143 0.000 0.261 110 N C -1.500 174.034 175.510 0.039 0.000 1.248 110 N CA -0.644 52.433 53.050 0.045 0.000 0.885 110 N CB -0.474 38.037 38.487 0.040 0.000 1.062 110 N HN 0.337 nan 8.380 nan 0.000 0.471 111 P HA -0.169 nan 4.420 nan 0.000 0.217 111 P C 1.370 178.699 177.300 0.048 0.000 1.150 111 P CA 1.474 64.599 63.100 0.042 0.000 0.832 111 P CB 0.120 31.841 31.700 0.035 0.000 0.787 112 Q N 0.115 119.942 119.800 0.045 0.000 2.291 112 Q HA -0.122 4.132 4.340 -0.143 0.000 0.206 112 Q C 1.848 177.892 176.000 0.073 0.000 0.976 112 Q CA 2.065 57.897 55.803 0.049 0.000 0.875 112 Q CB -1.558 27.203 28.738 0.038 0.000 0.927 112 Q HN 0.481 nan 8.270 nan 0.000 0.450 113 S N -1.091 114.660 115.700 0.084 0.000 2.701 113 S HA 0.226 4.611 4.470 -0.143 0.000 0.242 113 S C 0.630 175.301 174.600 0.119 0.000 1.025 113 S CA -0.129 58.157 58.200 0.143 0.000 1.016 113 S CB -0.133 63.140 63.200 0.122 0.000 0.977 113 S HN 0.795 nan 8.310 nan 0.000 0.546 114 R N 0.960 121.488 120.500 0.047 0.000 2.643 114 R HA 0.461 4.715 4.340 -0.143 0.000 0.270 114 R C -0.755 175.480 176.300 -0.108 0.000 1.061 114 R CA -0.493 55.573 56.100 -0.057 0.000 1.107 114 R CB 0.261 30.536 30.300 -0.042 0.000 0.999 114 R HN 0.045 nan 8.270 nan 0.000 0.460 115 V N 3.461 123.182 119.914 -0.321 0.000 2.455 115 V HA 0.105 4.140 4.120 -0.143 0.000 0.273 115 V C 0.022 176.018 176.094 -0.163 0.000 1.045 115 V CA -0.591 61.474 62.300 -0.393 0.000 0.976 115 V CB 0.730 32.207 31.823 -0.576 0.000 0.993 115 V HN 0.806 nan 8.190 nan 0.000 0.475 116 C N 6.582 125.867 119.300 -0.026 0.000 2.295 116 C HA 0.526 4.900 4.460 -0.143 0.000 0.331 116 C C 0.345 175.342 174.990 0.012 0.000 1.280 116 C CA -1.022 57.999 59.018 0.007 0.000 1.746 116 C CB 0.105 27.877 27.740 0.053 0.000 2.328 116 C HN 0.717 nan 8.230 nan 0.000 0.521 117 L N 3.535 124.763 121.223 0.007 0.000 2.331 117 L HA 0.404 4.659 4.340 -0.143 0.000 0.278 117 L C 1.203 178.102 176.870 0.049 0.000 1.106 117 L CA 0.291 55.145 54.840 0.024 0.000 0.824 117 L CB 0.354 42.428 42.059 0.025 0.000 1.142 117 L HN 0.948 nan 8.230 nan 0.000 0.443 118 G N 2.489 111.323 108.800 0.058 0.000 2.611 118 G HA2 0.155 4.029 3.960 -0.143 0.000 0.273 118 G HA3 0.155 4.029 3.960 -0.143 0.000 0.273 118 G C 0.592 175.528 174.900 0.060 0.000 1.305 118 G CA -0.525 44.612 45.100 0.061 0.000 1.010 118 G HN 0.719 nan 8.290 nan 0.000 0.509 119 R N -0.392 120.141 120.500 0.055 0.000 2.335 119 R HA 0.340 4.595 4.340 -0.143 0.000 0.223 119 R C 0.299 176.626 176.300 0.046 0.000 0.940 119 R CA 0.474 56.604 56.100 0.050 0.000 1.086 119 R CB 0.233 30.561 30.300 0.046 0.000 1.073 119 R HN 0.383 nan 8.270 nan 0.000 0.504 120 A N 1.130 123.973 122.820 0.039 0.000 2.547 120 A HA 0.223 4.457 4.320 -0.143 0.000 0.279 120 A C -0.432 177.114 177.584 -0.063 0.000 1.088 120 A CA -0.707 51.340 52.037 0.017 0.000 0.796 120 A CB 0.763 19.792 19.000 0.049 0.000 1.308 120 A HN 0.225 nan 8.150 nan 0.000 0.415 126 G N 0.561 109.401 108.800 0.066 0.000 2.557 126 G HA2 0.451 4.326 3.960 -0.143 0.000 0.292 126 G HA3 0.451 4.326 3.960 -0.143 0.000 0.292 126 G C 0.161 175.119 174.900 0.097 0.000 1.237 126 G CA 0.150 45.300 45.100 0.083 0.000 0.978 126 G HN 0.145 nan 8.290 nan 0.000 0.498 127 D N -2.322 118.148 120.400 0.116 0.000 2.440 127 D HA 0.056 4.611 4.640 -0.143 0.000 0.216 127 D C -0.347 176.023 176.300 0.116 0.000 1.150 127 D CA -0.602 53.458 54.000 0.099 0.000 0.832 127 D CB -0.280 40.569 40.800 0.081 0.000 0.992 127 D HN 0.229 nan 8.370 nan 0.000 0.502 128 Y N 1.142 121.459 120.300 0.028 0.000 2.316 128 Y HA 0.497 4.962 4.550 -0.141 0.000 0.331 128 Y C -0.608 175.299 175.900 0.011 0.000 1.083 128 Y CA -0.715 57.399 58.100 0.023 0.000 1.206 128 Y CB 0.642 39.132 38.460 0.051 0.000 1.195 128 Y HN 0.032 nan 8.280 nan 0.000 0.497 129 I N 6.008 126.160 120.570 -0.697 0.000 2.802 129 I HA 0.282 4.366 4.170 -0.143 0.000 0.298 129 I C -1.293 174.294 176.117 -0.883 0.000 1.176 129 I CA -0.945 59.988 61.300 -0.611 0.000 1.025 129 I CB 1.718 39.543 38.000 -0.293 0.000 1.243 129 I HN 0.622 nan 8.210 nan 0.000 0.424 130 N N 6.083 124.455 118.700 -0.546 0.000 2.605 130 N HA 0.535 5.189 4.740 -0.143 0.000 0.258 130 N C -1.235 174.148 175.510 -0.211 0.000 1.156 130 N CA 0.241 53.098 53.050 -0.321 0.000 1.008 130 N CB 0.366 38.827 38.487 -0.044 0.000 1.354 130 N HN 0.691 nan 8.380 nan 0.000 0.509 131 A N 3.016 125.687 122.820 -0.249 0.000 2.594 131 A HA 0.572 4.807 4.320 -0.143 0.000 0.296 131 A C -1.341 176.107 177.584 -0.227 0.000 1.061 131 A CA -0.894 51.017 52.037 -0.209 0.000 0.689 131 A CB 1.014 19.857 19.000 -0.261 0.000 1.280 131 A HN 0.598 nan 8.150 nan 0.000 0.406 132 N N -0.195 118.395 118.700 -0.183 0.000 2.225 132 N HA 0.596 5.251 4.740 -0.143 0.000 0.298 132 N C -1.564 173.849 175.510 -0.162 0.000 1.076 132 N CA -0.461 52.492 53.050 -0.162 0.000 0.792 132 N CB 1.136 39.601 38.487 -0.037 0.000 1.498 132 N HN 0.557 nan 8.380 nan 0.000 0.474 133 Y N 1.175 121.474 120.300 -0.002 0.000 2.511 133 Y HA 0.205 4.670 4.550 -0.142 0.000 0.332 133 Y C 0.285 176.211 175.900 0.043 0.000 1.177 133 Y CA 0.040 58.150 58.100 0.016 0.000 1.422 133 Y CB 0.383 38.844 38.460 0.001 0.000 1.271 133 Y HN 0.214 nan 8.280 nan 0.000 0.550 134 I N 3.934 124.655 120.570 0.252 0.000 2.465 134 I HA 0.367 4.452 4.170 -0.143 0.000 0.291 134 I C 0.080 176.341 176.117 0.239 0.000 1.014 134 I CA -1.240 60.187 61.300 0.213 0.000 1.093 134 I CB 1.666 39.788 38.000 0.204 0.000 1.267 134 I HN 0.585 nan 8.210 nan 0.000 0.431 135 R N 2.526 123.122 120.500 0.161 0.000 2.641 135 R HA 0.479 4.734 4.340 -0.143 0.000 0.269 135 R C 0.748 177.171 176.300 0.206 0.000 1.074 135 R CA -0.045 56.134 56.100 0.130 0.000 1.133 135 R CB 0.836 31.174 30.300 0.064 0.000 1.029 135 R HN 0.878 nan 8.270 nan 0.000 0.488 136 G N 0.559 109.462 108.800 0.171 0.000 3.099 136 G HA2 0.052 3.926 3.960 -0.143 0.000 0.151 136 G HA3 0.052 3.926 3.960 -0.143 0.000 0.151 136 G C -1.211 173.788 174.900 0.165 0.000 1.265 136 G CA -0.469 44.781 45.100 0.249 0.000 0.981 136 G HN 0.548 nan 8.290 nan 0.000 0.601 137 Y N 1.259 121.585 120.300 0.044 0.000 2.717 137 Y HA 0.152 4.616 4.550 -0.144 0.000 0.330 137 Y C 0.700 176.599 175.900 -0.002 0.000 1.217 137 Y CA 1.057 59.161 58.100 0.008 0.000 1.506 137 Y CB 0.217 38.672 38.460 -0.008 0.000 1.268 137 Y HN 0.589 nan 8.280 nan 0.000 0.561 138 D N 3.970 124.052 120.400 -0.530 0.000 2.911 138 D HA -0.198 4.356 4.640 -0.143 0.000 0.227 138 D C 1.026 177.237 176.300 -0.149 0.000 1.164 138 D CA 1.841 55.611 54.000 -0.383 0.000 0.782 138 D CB -1.387 39.189 40.800 -0.373 0.000 1.094 138 D HN 1.198 nan 8.370 nan 0.000 0.425 139 G N -0.016 108.731 108.800 -0.088 0.000 2.148 139 G HA2 -0.407 3.467 3.960 -0.143 0.000 0.254 139 G HA3 -0.407 3.467 3.960 -0.143 0.000 0.254 139 G C 0.351 175.243 174.900 -0.013 0.000 0.981 139 G CA 0.658 45.736 45.100 -0.038 0.000 0.670 139 G HN 0.641 nan 8.290 nan 0.000 0.528 140 K N 0.915 121.318 120.400 0.004 0.000 2.484 140 K HA 0.167 4.401 4.320 -0.143 0.000 0.280 140 K C 0.456 177.054 176.600 -0.002 0.000 1.013 140 K CA 0.023 56.313 56.287 0.005 0.000 1.029 140 K CB 0.311 32.828 32.500 0.028 0.000 0.902 140 K HN 0.235 nan 8.250 nan 0.000 0.481 141 E N 3.778 123.962 120.200 -0.027 0.000 2.383 141 E HA -0.017 4.247 4.350 -0.143 0.000 0.264 141 E C -0.242 176.325 176.600 -0.055 0.000 1.050 141 E CA 0.116 56.490 56.400 -0.044 0.000 0.896 141 E CB 0.748 30.398 29.700 -0.082 0.000 0.982 141 E HN 0.558 nan 8.360 nan 0.000 0.424 142 K N 0.187 120.568 120.400 -0.031 0.000 3.035 142 K HA -0.176 4.058 4.320 -0.143 0.000 0.262 142 K C 0.906 177.489 176.600 -0.029 0.000 1.024 142 K CA 0.228 56.512 56.287 -0.005 0.000 0.748 142 K CB -1.884 30.520 32.500 -0.159 0.000 1.247 142 K HN 0.226 nan 8.250 nan 0.000 0.482 143 V N -0.880 118.987 119.914 -0.079 0.000 2.548 143 V HA -0.145 3.889 4.120 -0.143 0.000 0.249 143 V C 0.903 176.659 176.094 -0.563 0.000 1.055 143 V CA 1.415 63.510 62.300 -0.343 0.000 1.065 143 V CB -0.445 31.124 31.823 -0.423 0.000 0.681 143 V HN 0.302 nan 8.190 nan 0.000 0.462 144 Y N -2.109 118.233 120.300 0.071 0.000 2.576 144 Y HA 0.689 5.158 4.550 -0.136 0.000 0.346 144 Y C -0.344 175.597 175.900 0.069 0.000 1.018 144 Y CA -1.162 56.977 58.100 0.067 0.000 1.050 144 Y CB 1.701 40.203 38.460 0.069 0.000 1.280 144 Y HN -0.177 nan 8.280 nan 0.000 0.474 145 I N 2.045 122.724 120.570 0.183 0.000 2.389 145 I HA 0.608 4.692 4.170 -0.143 0.000 0.288 145 I C -0.529 175.621 176.117 0.056 0.000 0.999 145 I CA -0.795 60.532 61.300 0.045 0.000 1.129 145 I CB 1.481 39.422 38.000 -0.098 0.000 1.288 145 I HN 0.729 nan 8.210 nan 0.000 0.444 146 A N 4.657 127.495 122.820 0.029 0.000 2.274 146 A HA 0.768 5.002 4.320 -0.143 0.000 0.309 146 A C -0.204 177.375 177.584 -0.007 0.000 1.226 146 A CA -0.251 51.799 52.037 0.022 0.000 0.853 146 A CB 1.146 20.154 19.000 0.014 0.000 1.146 146 A HN 0.641 nan 8.150 nan 0.000 0.518 147 T N 0.859 115.429 114.554 0.026 0.000 2.843 147 T HA 0.490 4.754 4.350 -0.143 0.000 0.302 147 T C -0.533 174.195 174.700 0.047 0.000 1.232 147 T CA -0.549 61.554 62.100 0.005 0.000 1.009 147 T CB 1.199 70.049 68.868 -0.030 0.000 1.254 147 T HN 0.901 nan 8.240 nan 0.000 0.504 148 Q N 1.195 121.003 119.800 0.013 0.000 2.382 148 Q HA 0.573 4.828 4.340 -0.143 0.000 0.229 148 Q C 0.576 176.523 176.000 -0.087 0.000 1.006 148 Q CA -0.775 55.043 55.803 0.027 0.000 0.916 148 Q CB 0.201 28.959 28.738 0.034 0.000 1.235 148 Q HN 0.762 nan 8.270 nan 0.000 0.512 149 G N 1.898 110.670 108.800 -0.047 0.000 2.340 149 G HA2 0.291 4.165 3.960 -0.143 0.000 0.245 149 G HA3 0.291 4.165 3.960 -0.143 0.000 0.245 149 G C -2.347 172.373 174.900 -0.299 0.000 1.294 149 G CA -0.930 44.029 45.100 -0.235 0.000 0.896 149 G HN 0.489 nan 8.290 nan 0.000 0.522 150 P HA 0.069 nan 4.420 nan 0.000 0.267 150 P C 0.202 177.388 177.300 -0.191 0.000 1.200 150 P CA 0.230 63.096 63.100 -0.390 0.000 0.772 150 P CB 0.625 31.934 31.700 -0.650 0.000 0.855 151 M N 3.959 123.486 119.600 -0.122 0.000 2.471 151 M HA 0.260 4.654 4.480 -0.143 0.000 0.309 151 M C -1.396 174.883 176.300 -0.036 0.000 1.186 151 M CA -2.080 53.179 55.300 -0.068 0.000 1.008 151 M CB 0.879 33.444 32.600 -0.059 0.000 1.551 151 M HN 0.185 nan 8.290 nan 0.000 0.477 152 P HA -0.196 nan 4.420 nan 0.000 0.217 152 P C 0.585 177.912 177.300 0.044 0.000 1.151 152 P CA 1.439 64.554 63.100 0.026 0.000 0.849 152 P CB -0.244 31.470 31.700 0.023 0.000 0.787 153 N N -1.322 117.395 118.700 0.029 0.000 2.521 153 N HA -0.046 4.609 4.740 -0.143 0.000 0.188 153 N C 0.806 176.347 175.510 0.051 0.000 1.146 153 N CA 1.387 54.464 53.050 0.044 0.000 0.893 153 N CB -1.037 37.469 38.487 0.031 0.000 0.975 153 N HN 0.214 nan 8.380 nan 0.000 0.451 154 T N -3.977 110.593 114.554 0.026 0.000 3.084 154 T HA 0.268 4.532 4.350 -0.143 0.000 0.270 154 T C 1.472 176.177 174.700 0.008 0.000 1.008 154 T CA -0.259 61.854 62.100 0.022 0.000 0.900 154 T CB -0.172 68.690 68.868 -0.009 0.000 1.084 154 T HN -0.127 nan 8.240 nan 0.000 0.538 155 V N 1.883 121.810 119.914 0.021 0.000 2.343 155 V HA -0.152 3.882 4.120 -0.143 0.000 0.247 155 V C 2.914 179.107 176.094 0.166 0.000 1.051 155 V CA 2.276 64.575 62.300 -0.002 0.000 1.036 155 V CB -0.886 30.953 31.823 0.028 0.000 0.654 155 V HN 0.549 nan 8.190 nan 0.000 0.451 156 S N -0.220 115.644 115.700 0.273 0.000 2.382 156 S HA -0.205 4.179 4.470 -0.143 0.000 0.228 156 S C 1.726 176.510 174.600 0.306 0.000 1.027 156 S CA 1.458 59.895 58.200 0.395 0.000 0.991 156 S CB -0.414 62.994 63.200 0.346 0.000 0.823 156 S HN 0.621 nan 8.310 nan 0.000 0.469 157 D N 0.806 121.310 120.400 0.173 0.000 2.104 157 D HA -0.093 4.461 4.640 -0.143 0.000 0.194 157 D C 1.576 177.883 176.300 0.012 0.000 0.994 157 D CA 0.853 54.908 54.000 0.093 0.000 0.830 157 D CB -0.409 40.420 40.800 0.048 0.000 0.959 157 D HN 0.404 nan 8.370 nan 0.000 0.452 158 F N -0.096 119.727 119.950 -0.212 0.000 2.102 158 F HA -0.178 4.266 4.527 -0.138 0.000 0.298 158 F C 2.070 177.623 175.800 -0.412 0.000 1.105 158 F CA 1.530 59.272 58.000 -0.431 0.000 1.239 158 F CB -0.426 38.132 39.000 -0.737 0.000 0.991 158 F HN -0.028 nan 8.300 nan 0.000 0.474 159 W N 0.771 122.050 121.300 -0.035 0.000 2.402 159 W HA -0.089 4.482 4.660 -0.147 0.000 0.286 159 W C 2.548 178.715 176.519 -0.585 0.000 1.221 159 W CA 1.053 58.221 57.345 -0.295 0.000 1.257 159 W CB -0.484 28.837 29.460 -0.231 0.000 1.120 159 W HN 0.110 nan 8.180 nan 0.000 0.551 160 E N 0.722 120.882 120.200 -0.067 0.000 2.077 160 E HA -0.296 3.968 4.350 -0.143 0.000 0.193 160 E C 2.131 178.730 176.600 -0.000 0.000 0.989 160 E CA 1.573 58.020 56.400 0.080 0.000 0.800 160 E CB -0.325 29.533 29.700 0.263 0.000 0.746 160 E HN 0.291 nan 8.360 nan 0.000 0.452 161 M N 0.191 119.709 119.600 -0.137 0.000 2.086 161 M HA -0.170 4.224 4.480 -0.143 0.000 0.261 161 M C 2.125 178.298 176.300 -0.212 0.000 1.067 161 M CA 1.351 56.528 55.300 -0.206 0.000 1.116 161 M CB 0.037 32.423 32.600 -0.356 0.000 1.348 161 M HN 0.067 nan 8.290 nan 0.000 0.407 162 V N -0.096 119.634 119.914 -0.307 0.000 2.287 162 V HA -0.327 3.707 4.120 -0.143 0.000 0.248 162 V C 2.105 178.179 176.094 -0.032 0.000 1.053 162 V CA 2.198 64.385 62.300 -0.190 0.000 1.027 162 V CB -1.018 30.737 31.823 -0.113 0.000 0.646 162 V HN 0.747 nan 8.190 nan 0.000 0.447 163 W N 0.707 121.905 121.300 -0.170 0.000 2.353 163 W HA -0.268 4.320 4.660 -0.120 0.000 0.319 163 W C 2.623 179.123 176.519 -0.032 0.000 1.207 163 W CA 2.388 59.678 57.345 -0.091 0.000 1.291 163 W CB -0.466 28.926 29.460 -0.113 0.000 1.159 163 W HN 0.357 nan 8.180 nan 0.000 0.478 164 Q N 0.103 120.009 119.800 0.176 0.000 2.135 164 Q HA -0.212 4.043 4.340 -0.143 0.000 0.204 164 Q C 1.476 177.483 176.000 0.011 0.000 0.981 164 Q CA 1.728 57.597 55.803 0.109 0.000 0.856 164 Q CB -0.293 28.510 28.738 0.109 0.000 0.902 164 Q HN 0.134 nan 8.270 nan 0.000 0.425 165 E N 0.492 120.682 120.200 -0.018 0.000 2.479 165 E HA -0.011 4.254 4.350 -0.143 0.000 0.193 165 E C -0.571 176.000 176.600 -0.048 0.000 1.049 165 E CA 0.189 56.583 56.400 -0.010 0.000 0.870 165 E CB 0.298 30.002 29.700 0.005 0.000 0.944 165 E HN 0.420 nan 8.360 nan 0.000 0.492 166 E N 0.185 120.319 120.200 -0.109 0.000 2.297 166 E HA -0.168 4.097 4.350 -0.143 0.000 0.228 166 E C -0.555 175.991 176.600 -0.090 0.000 1.213 166 E CA 0.128 56.444 56.400 -0.140 0.000 0.712 166 E CB -1.717 27.932 29.700 -0.085 0.000 1.202 166 E HN -0.030 nan 8.360 nan 0.000 0.376 167 V N 1.730 121.596 119.914 -0.080 0.000 2.508 167 V HA 0.033 4.067 4.120 -0.143 0.000 0.281 167 V C 1.477 177.560 176.094 -0.017 0.000 1.041 167 V CA 1.086 63.356 62.300 -0.049 0.000 1.016 167 V CB 1.502 33.282 31.823 -0.071 0.000 0.984 167 V HN 0.490 nan 8.190 nan 0.000 0.478 168 S N 4.285 119.980 115.700 -0.008 0.000 2.523 168 S HA 0.341 4.725 4.470 -0.143 0.000 0.217 168 S C -0.188 174.438 174.600 0.042 0.000 0.996 168 S CA -0.168 58.041 58.200 0.016 0.000 0.921 168 S CB 0.256 63.453 63.200 -0.006 0.000 0.829 168 S HN 0.452 nan 8.310 nan 0.000 0.495 169 L N 1.261 122.505 121.223 0.035 0.000 2.470 169 L HA 0.663 4.917 4.340 -0.143 0.000 0.268 169 L C -1.774 175.119 176.870 0.038 0.000 0.964 169 L CA -0.848 54.013 54.840 0.035 0.000 0.839 169 L CB 1.847 43.911 42.059 0.008 0.000 1.276 169 L HN 0.219 nan 8.230 nan 0.000 0.403 170 I N 5.333 125.928 120.570 0.043 0.000 2.406 170 I HA 0.517 4.601 4.170 -0.143 0.000 0.290 170 I C -0.872 175.138 176.117 -0.179 0.000 0.999 170 I CA -0.962 60.358 61.300 0.033 0.000 1.124 170 I CB 2.080 40.228 38.000 0.246 0.000 1.289 170 I HN 0.238 nan 8.210 nan 0.000 0.441 171 V N 7.053 126.825 119.914 -0.237 0.000 2.357 171 V HA 0.401 4.435 4.120 -0.143 0.000 0.284 171 V C -0.128 175.654 176.094 -0.519 0.000 1.018 171 V CA -0.491 61.542 62.300 -0.446 0.000 0.841 171 V CB 1.582 33.017 31.823 -0.647 0.000 0.991 171 V HN 0.711 nan 8.190 nan 0.000 0.437 172 M N 7.046 126.300 119.600 -0.577 0.000 2.167 172 M HA 0.649 5.044 4.480 -0.143 0.000 0.333 172 M C -1.827 174.267 176.300 -0.342 0.000 1.030 172 M CA -0.446 54.444 55.300 -0.682 0.000 0.963 172 M CB 1.217 33.480 32.600 -0.563 0.000 1.589 172 M HN 0.514 nan 8.290 nan 0.000 0.431 173 L N 4.491 125.535 121.223 -0.299 0.000 2.313 173 L HA 0.743 4.997 4.340 -0.143 0.000 0.283 173 L C -0.141 176.724 176.870 -0.008 0.000 1.013 173 L CA -0.393 54.412 54.840 -0.058 0.000 0.816 173 L CB 1.872 43.807 42.059 -0.207 0.000 1.236 173 L HN 0.771 nan 8.230 nan 0.000 0.419 174 T N 1.285 115.918 114.554 0.131 0.000 2.792 174 T HA 0.368 4.632 4.350 -0.143 0.000 0.303 174 T C -1.819 172.979 174.700 0.164 0.000 1.310 174 T CA -0.662 61.512 62.100 0.123 0.000 1.007 174 T CB 1.856 70.802 68.868 0.130 0.000 1.335 174 T HN 0.664 nan 8.240 nan 0.000 0.504 175 Q N 1.706 121.590 119.800 0.140 0.000 2.372 175 Q HA 0.708 4.962 4.340 -0.143 0.000 0.259 175 Q C -0.141 175.921 176.000 0.103 0.000 0.993 175 Q CA -0.900 54.975 55.803 0.120 0.000 0.854 175 Q CB 0.915 29.725 28.738 0.120 0.000 1.231 175 Q HN 0.633 nan 8.270 nan 0.000 0.462 176 L N 1.392 122.665 121.223 0.085 0.000 2.451 176 L HA 0.678 4.932 4.340 -0.143 0.000 0.272 176 L C 0.356 177.268 176.870 0.071 0.000 1.258 176 L CA 0.804 55.699 54.840 0.090 0.000 1.132 176 L CB -1.673 40.435 42.059 0.082 0.000 1.361 176 L HN 0.962 nan 8.230 nan 0.000 0.438 184 V N 3.301 123.243 119.914 0.046 0.000 2.788 184 V HA 0.072 4.107 4.120 -0.143 0.000 0.307 184 V C 0.638 176.746 176.094 0.024 0.000 1.069 184 V CA 0.615 62.922 62.300 0.012 0.000 1.173 184 V CB 0.443 32.264 31.823 -0.004 0.000 0.925 184 V HN 0.878 nan 8.190 nan 0.000 0.492 185 H N 7.189 126.039 119.070 -0.366 0.000 3.017 185 H HA 0.085 4.556 4.556 -0.142 0.000 0.276 185 H C 0.060 175.011 175.328 -0.628 0.000 1.062 185 H CA 0.514 56.007 56.048 -0.926 0.000 1.486 185 H CB 0.319 29.391 29.762 -1.151 0.000 1.507 185 H HN 0.881 nan 8.280 nan 0.000 0.508 186 Y N 1.617 121.701 120.300 -0.361 0.000 2.457 186 Y HA 0.124 4.588 4.550 -0.144 0.000 0.263 186 Y C -0.239 175.720 175.900 0.098 0.000 1.164 186 Y CA -1.308 56.672 58.100 -0.201 0.000 1.274 186 Y CB -0.320 37.917 38.460 -0.372 0.000 1.097 186 Y HN 0.433 nan 8.280 nan 0.000 0.523 187 W N 1.217 122.393 121.300 -0.207 0.000 2.706 187 W HA 0.849 5.424 4.660 -0.143 0.000 0.346 187 W C -3.095 173.497 176.519 0.122 0.000 1.071 187 W CA -3.051 54.306 57.345 0.020 0.000 1.206 187 W CB 0.638 29.928 29.460 -0.284 0.000 1.413 187 W HN -0.282 nan 8.180 nan 0.000 0.542 188 P HA 0.265 nan 4.420 nan 0.000 0.282 188 P C 0.373 177.782 177.300 0.181 0.000 1.259 188 P CA -0.234 62.964 63.100 0.164 0.000 0.826 188 P CB 2.052 33.842 31.700 0.151 0.000 1.064 189 T N -0.914 113.704 114.554 0.105 0.000 2.857 189 T HA -0.090 4.175 4.350 -0.143 0.000 0.266 189 T C 1.427 176.192 174.700 0.107 0.000 1.048 189 T CA 1.781 63.955 62.100 0.125 0.000 1.139 189 T CB -0.173 68.742 68.868 0.078 0.000 0.874 189 T HN 0.663 nan 8.240 nan 0.000 0.455 190 E N -0.054 120.192 120.200 0.075 0.000 3.203 190 E HA 0.269 4.533 4.350 -0.143 0.000 0.200 190 E C 0.238 176.867 176.600 0.049 0.000 1.089 190 E CA 0.192 56.628 56.400 0.060 0.000 1.430 190 E CB 0.221 29.944 29.700 0.039 0.000 1.328 190 E HN 0.281 nan 8.360 nan 0.000 0.580 191 E N 0.011 120.225 120.200 0.024 0.000 2.335 191 E HA 0.506 4.770 4.350 -0.143 0.000 0.280 191 E C -1.980 174.589 176.600 -0.051 0.000 0.918 191 E CA -0.622 55.777 56.400 -0.001 0.000 0.765 191 E CB 1.892 31.586 29.700 -0.010 0.000 1.218 191 E HN 0.414 nan 8.360 nan 0.000 0.425 192 E N 0.933 121.068 120.200 -0.108 0.000 2.433 192 E HA 0.527 4.791 4.350 -0.143 0.000 0.278 192 E C -0.995 175.358 176.600 -0.413 0.000 0.976 192 E CA -0.720 55.497 56.400 -0.304 0.000 0.793 192 E CB 2.293 31.701 29.700 -0.487 0.000 1.311 192 E HN 0.563 nan 8.360 nan 0.000 0.460 193 T N 1.392 115.657 114.554 -0.481 0.000 2.807 193 T HA 0.569 4.833 4.350 -0.143 0.000 0.279 193 T C -1.039 173.396 174.700 -0.442 0.000 0.993 193 T CA -0.460 61.438 62.100 -0.337 0.000 0.970 193 T CB 0.237 69.011 68.868 -0.157 0.000 0.950 193 T HN 0.218 nan 8.240 nan 0.000 0.441 194 Y N 1.635 122.009 120.300 0.124 0.000 2.363 194 Y HA 0.525 4.989 4.550 -0.144 0.000 0.325 194 Y C 1.105 177.149 175.900 0.240 0.000 0.984 194 Y CA -0.457 57.772 58.100 0.214 0.000 1.248 194 Y CB 1.237 39.911 38.460 0.356 0.000 1.116 194 Y HN 1.016 nan 8.280 nan 0.000 0.470 195 G N 4.021 112.974 108.800 0.256 0.000 2.634 195 G HA2 -0.312 3.562 3.960 -0.143 0.000 0.309 195 G HA3 -0.312 3.562 3.960 -0.143 0.000 0.309 195 G C -1.491 173.403 174.900 -0.009 0.000 1.265 195 G CA 0.173 45.353 45.100 0.134 0.000 0.998 195 G HN 0.544 nan 8.290 nan 0.000 0.551 196 P HA 0.293 nan 4.420 nan 0.000 0.253 196 P C -0.277 176.733 177.300 -0.483 0.000 1.260 196 P CA 0.413 63.286 63.100 -0.378 0.000 0.800 196 P CB -0.140 31.311 31.700 -0.415 0.000 1.162 197 F N 0.163 120.159 119.950 0.077 0.000 2.458 197 F HA 0.462 4.902 4.527 -0.145 0.000 0.336 197 F C 0.809 176.598 175.800 -0.019 0.000 1.114 197 F CA -0.964 57.052 58.000 0.027 0.000 0.987 197 F CB 1.661 40.692 39.000 0.053 0.000 1.130 197 F HN -0.256 nan 8.300 nan 0.000 0.458 198 Q N 4.107 123.981 119.800 0.123 0.000 2.314 198 Q HA 0.507 4.761 4.340 -0.143 0.000 0.259 198 Q C -1.229 174.781 176.000 0.016 0.000 0.951 198 Q CA -0.606 55.213 55.803 0.027 0.000 0.909 198 Q CB 1.100 29.833 28.738 -0.007 0.000 1.236 198 Q HN 0.507 nan 8.270 nan 0.000 0.444 199 I N 2.668 123.220 120.570 -0.030 0.000 2.404 199 I HA 0.479 4.564 4.170 -0.143 0.000 0.293 199 I C -0.202 175.916 176.117 0.001 0.000 0.992 199 I CA -0.617 60.643 61.300 -0.066 0.000 1.149 199 I CB 1.328 39.237 38.000 -0.153 0.000 1.315 199 I HN 0.421 nan 8.210 nan 0.000 0.446 200 R N 5.092 125.603 120.500 0.018 0.000 2.686 200 R HA 0.621 4.875 4.340 -0.143 0.000 0.286 200 R C -0.367 175.969 176.300 0.059 0.000 0.969 200 R CA -0.830 55.294 56.100 0.040 0.000 0.898 200 R CB 2.636 32.957 30.300 0.034 0.000 1.183 200 R HN 0.460 nan 8.270 nan 0.000 0.456 201 I N 2.509 123.123 120.570 0.073 0.000 2.416 201 I HA 0.112 4.196 4.170 -0.143 0.000 0.288 201 I C 1.367 177.520 176.117 0.060 0.000 1.051 201 I CA 0.327 61.673 61.300 0.076 0.000 1.375 201 I CB 1.228 39.283 38.000 0.092 0.000 1.407 201 I HN 0.567 nan 8.210 nan 0.000 0.516 202 Q N 3.538 123.372 119.800 0.057 0.000 2.226 202 Q HA 0.115 4.369 4.340 -0.143 0.000 0.199 202 Q C 0.016 176.044 176.000 0.047 0.000 0.945 202 Q CA 0.659 56.492 55.803 0.050 0.000 0.861 202 Q CB 0.667 29.434 28.738 0.049 0.000 0.953 202 Q HN 0.734 nan 8.270 nan 0.000 0.490 203 D N -1.507 118.923 120.400 0.050 0.000 2.661 203 D HA 0.488 5.042 4.640 -0.143 0.000 0.228 203 D C -1.017 175.313 176.300 0.049 0.000 1.210 203 D CA -0.409 53.619 54.000 0.047 0.000 0.826 203 D CB 1.992 42.820 40.800 0.045 0.000 1.542 203 D HN 0.150 nan 8.370 nan 0.000 0.447 204 M N 1.867 121.495 119.600 0.047 0.000 2.224 204 M HA 0.295 4.689 4.480 -0.143 0.000 0.281 204 M C -2.106 174.221 176.300 0.045 0.000 1.025 204 M CA -0.561 54.767 55.300 0.046 0.000 0.954 204 M CB 2.203 34.833 32.600 0.049 0.000 1.639 204 M HN 0.331 nan 8.290 nan 0.000 0.461 205 K N 3.172 123.602 120.400 0.050 0.000 2.378 205 K HA 0.613 4.848 4.320 -0.143 0.000 0.252 205 K C -1.393 175.230 176.600 0.037 0.000 0.931 205 K CA -0.891 55.422 56.287 0.043 0.000 0.794 205 K CB 2.351 34.879 32.500 0.046 0.000 1.181 205 K HN 0.461 nan 8.250 nan 0.000 0.425 206 E N 2.364 122.571 120.200 0.011 0.000 2.171 206 E HA 0.314 4.578 4.350 -0.143 0.000 0.271 206 E C -0.486 176.075 176.600 -0.064 0.000 0.916 206 E CA -0.652 55.739 56.400 -0.016 0.000 0.774 206 E CB 1.754 31.450 29.700 -0.008 0.000 1.128 206 E HN 0.857 nan 8.360 nan 0.000 0.403 207 C N 0.942 120.155 119.300 -0.144 0.000 3.044 207 C HA 0.586 4.961 4.460 -0.143 0.000 0.315 207 C C -1.617 173.242 174.990 -0.220 0.000 1.320 207 C CA -2.026 56.868 59.018 -0.207 0.000 1.582 207 C CB 1.457 29.002 27.740 -0.326 0.000 2.039 207 C HN 0.406 nan 8.230 nan 0.000 0.466 208 P HA -0.111 nan 4.420 nan 0.000 0.217 208 P C 1.032 178.227 177.300 -0.175 0.000 1.151 208 P CA 1.796 64.812 63.100 -0.140 0.000 0.849 208 P CB 0.175 31.814 31.700 -0.101 0.000 0.787 209 E N -2.415 117.628 120.200 -0.262 0.000 2.250 209 E HA 0.046 4.311 4.350 -0.143 0.000 0.192 209 E C 0.182 176.750 176.600 -0.053 0.000 0.986 209 E CA 0.618 56.927 56.400 -0.152 0.000 0.849 209 E CB -0.104 29.602 29.700 0.009 0.000 0.797 209 E HN 0.450 nan 8.360 nan 0.000 0.482 210 Y N -4.281 116.029 120.300 0.018 0.000 2.702 210 Y HA 0.550 5.015 4.550 -0.141 0.000 0.336 210 Y C -0.963 174.946 175.900 0.014 0.000 1.203 210 Y CA -1.586 56.536 58.100 0.036 0.000 1.072 210 Y CB 0.702 39.261 38.460 0.164 0.000 1.327 210 Y HN -0.373 nan 8.280 nan 0.000 0.456 211 T N 2.090 116.772 114.554 0.213 0.000 2.779 211 T HA 0.601 4.866 4.350 -0.143 0.000 0.280 211 T C -0.943 173.854 174.700 0.161 0.000 0.987 211 T CA -0.691 61.488 62.100 0.132 0.000 0.966 211 T CB 1.416 70.315 68.868 0.052 0.000 0.933 211 T HN 0.579 nan 8.240 nan 0.000 0.442 212 V N 4.847 124.858 119.914 0.162 0.000 2.370 212 V HA 0.453 4.487 4.120 -0.143 0.000 0.279 212 V C 0.283 176.420 176.094 0.072 0.000 1.029 212 V CA -0.762 61.608 62.300 0.118 0.000 0.870 212 V CB 1.051 32.962 31.823 0.145 0.000 0.984 212 V HN 0.706 nan 8.190 nan 0.000 0.451 213 R N 3.627 124.162 120.500 0.059 0.000 2.445 213 R HA 0.511 4.766 4.340 -0.143 0.000 0.308 213 R C -0.804 175.537 176.300 0.068 0.000 0.961 213 R CA -0.745 55.375 56.100 0.033 0.000 0.862 213 R CB 1.651 31.908 30.300 -0.072 0.000 1.144 213 R HN 0.571 nan 8.270 nan 0.000 0.447 214 Q N 3.772 123.610 119.800 0.063 0.000 2.340 214 Q HA 0.371 4.625 4.340 -0.143 0.000 0.259 214 Q C -0.646 175.400 176.000 0.076 0.000 0.964 214 Q CA -0.252 55.595 55.803 0.073 0.000 0.900 214 Q CB 1.747 30.522 28.738 0.062 0.000 1.228 214 Q HN 0.463 nan 8.270 nan 0.000 0.449 215 L N 1.525 122.806 121.223 0.097 0.000 2.330 215 L HA 0.625 4.879 4.340 -0.143 0.000 0.271 215 L C 0.393 177.315 176.870 0.087 0.000 1.013 215 L CA -0.943 53.953 54.840 0.094 0.000 0.816 215 L CB 1.954 44.090 42.059 0.129 0.000 1.287 215 L HN 0.515 nan 8.230 nan 0.000 0.435 216 T N -0.328 114.267 114.554 0.069 0.000 2.829 216 T HA 0.659 4.923 4.350 -0.143 0.000 0.280 216 T C -0.611 174.131 174.700 0.071 0.000 0.999 216 T CA -0.560 61.589 62.100 0.082 0.000 0.983 216 T CB 2.095 71.011 68.868 0.080 0.000 0.968 216 T HN 0.519 nan 8.240 nan 0.000 0.446 217 I N 2.111 122.765 120.570 0.139 0.000 2.378 217 I HA 0.463 4.548 4.170 -0.143 0.000 0.291 217 I C -0.554 175.779 176.117 0.360 0.000 0.992 217 I CA -0.757 60.651 61.300 0.180 0.000 1.154 217 I CB 1.657 39.782 38.000 0.208 0.000 1.315 217 I HN 0.796 nan 8.210 nan 0.000 0.448 218 Q N 6.568 126.520 119.800 0.254 0.000 2.322 218 Q HA 0.286 4.541 4.340 -0.143 0.000 0.265 218 Q C -2.142 173.922 176.000 0.106 0.000 0.985 218 Q CA -0.758 55.173 55.803 0.214 0.000 0.849 218 Q CB 1.824 30.626 28.738 0.108 0.000 1.274 218 Q HN 0.724 nan 8.270 nan 0.000 0.449 219 Y N 4.878 125.012 120.300 -0.277 0.000 2.326 219 Y HA 0.208 4.671 4.550 -0.145 0.000 0.331 219 Y C -0.040 175.702 175.900 -0.264 0.000 0.962 219 Y CA -0.042 57.733 58.100 -0.541 0.000 1.167 219 Y CB 0.784 38.441 38.460 -1.340 0.000 1.148 219 Y HN 1.001 nan 8.280 nan 0.000 0.463 220 Q N 1.804 121.205 119.800 -0.666 0.000 1.918 220 Q HA -0.397 3.858 4.340 -0.143 0.000 0.390 220 Q C 1.104 177.002 176.000 -0.171 0.000 0.761 220 Q CA 2.062 57.597 55.803 -0.446 0.000 0.885 220 Q CB -1.014 27.406 28.738 -0.530 0.000 3.219 220 Q HN 0.836 nan 8.270 nan 0.000 0.778 221 E N 1.328 121.477 120.200 -0.085 0.000 2.479 221 E HA 0.107 4.372 4.350 -0.143 0.000 0.193 221 E C 0.372 177.020 176.600 0.080 0.000 1.049 221 E CA 0.932 57.331 56.400 -0.002 0.000 0.870 221 E CB 0.193 29.894 29.700 0.001 0.000 0.944 221 E HN 0.336 nan 8.360 nan 0.000 0.492 222 E N 0.161 120.456 120.200 0.158 0.000 2.227 222 E HA 0.439 4.704 4.350 -0.143 0.000 0.282 222 E C -0.618 176.225 176.600 0.405 0.000 1.015 222 E CA -0.566 56.022 56.400 0.314 0.000 0.823 222 E CB 0.705 30.714 29.700 0.515 0.000 1.081 222 E HN 0.244 nan 8.360 nan 0.000 0.396 223 R N 3.264 123.950 120.500 0.311 0.000 2.534 223 R HA 0.490 4.744 4.340 -0.143 0.000 0.301 223 R C -0.549 175.886 176.300 0.224 0.000 0.961 223 R CA -0.667 55.604 56.100 0.285 0.000 0.871 223 R CB 1.887 32.285 30.300 0.164 0.000 1.170 223 R HN 0.459 nan 8.270 nan 0.000 0.446 224 R N 0.428 121.069 120.500 0.235 0.000 2.854 224 R HA 0.410 4.664 4.340 -0.143 0.000 0.271 224 R C -0.792 175.563 176.300 0.093 0.000 0.994 224 R CA -0.787 55.363 56.100 0.083 0.000 0.945 224 R CB 2.381 32.634 30.300 -0.079 0.000 1.194 224 R HN 0.375 nan 8.270 nan 0.000 0.476 225 S N 0.712 116.443 115.700 0.052 0.000 2.508 225 S HA 0.514 4.899 4.470 -0.143 0.000 0.284 225 S C -0.811 173.836 174.600 0.078 0.000 1.192 225 S CA -0.530 57.709 58.200 0.065 0.000 1.070 225 S CB 0.915 64.142 63.200 0.045 0.000 1.004 225 S HN 0.279 nan 8.310 nan 0.000 0.493 226 V N 5.424 125.409 119.914 0.117 0.000 2.577 226 V HA 0.458 4.492 4.120 -0.143 0.000 0.303 226 V C -0.188 176.001 176.094 0.158 0.000 1.042 226 V CA -0.969 61.426 62.300 0.158 0.000 0.872 226 V CB 1.808 33.797 31.823 0.277 0.000 0.998 226 V HN 0.853 nan 8.190 nan 0.000 0.423 227 K N 3.787 124.262 120.400 0.125 0.000 2.201 227 K HA 0.395 4.629 4.320 -0.143 0.000 0.278 227 K C -0.733 175.954 176.600 0.146 0.000 1.027 227 K CA -0.475 55.878 56.287 0.110 0.000 0.909 227 K CB 0.610 33.143 32.500 0.056 0.000 1.062 227 K HN 0.896 nan 8.250 nan 0.000 0.465 228 H N 5.663 124.745 119.070 0.019 0.000 2.547 228 H HA 0.350 4.820 4.556 -0.144 0.000 0.342 228 H C -1.241 174.029 175.328 -0.097 0.000 1.048 228 H CA -0.665 55.368 56.048 -0.025 0.000 1.204 228 H CB 0.769 30.501 29.762 -0.051 0.000 1.493 228 H HN 0.556 nan 8.280 nan 0.000 0.511 229 I N 6.610 126.930 120.570 -0.417 0.000 2.389 229 I HA 0.217 4.302 4.170 -0.143 0.000 0.288 229 I C -0.461 175.413 176.117 -0.405 0.000 0.999 229 I CA -0.650 60.465 61.300 -0.308 0.000 1.129 229 I CB 2.303 40.112 38.000 -0.318 0.000 1.288 229 I HN 0.328 nan 8.210 nan 0.000 0.444 230 L N 6.980 128.089 121.223 -0.190 0.000 2.294 230 L HA 0.497 4.752 4.340 -0.143 0.000 0.283 230 L C -1.396 175.528 176.870 0.091 0.000 1.015 230 L CA -0.571 54.194 54.840 -0.124 0.000 0.831 230 L CB 1.043 43.034 42.059 -0.112 0.000 1.217 230 L HN 0.505 nan 8.230 nan 0.000 0.420 231 F N 4.981 124.903 119.950 -0.047 0.000 2.361 231 F HA 0.445 4.887 4.527 -0.142 0.000 0.364 231 F C 0.265 176.129 175.800 0.106 0.000 1.117 231 F CA 0.060 58.107 58.000 0.078 0.000 1.071 231 F CB 1.553 40.597 39.000 0.072 0.000 1.188 231 F HN 0.469 nan 8.300 nan 0.000 0.464 232 S N 4.040 119.607 115.700 -0.221 0.000 2.677 232 S HA 0.702 5.086 4.470 -0.143 0.000 0.290 232 S C 0.533 175.002 174.600 -0.219 0.000 1.124 232 S CA 0.086 58.221 58.200 -0.109 0.000 1.017 232 S CB 1.123 64.294 63.200 -0.049 0.000 1.215 232 S HN 1.727 nan 8.310 nan 0.000 0.524 233 A N -0.327 122.454 122.820 -0.064 0.000 2.832 233 A HA -0.147 4.087 4.320 -0.143 0.000 0.280 233 A C -0.271 177.358 177.584 0.074 0.000 1.464 233 A CA 1.189 53.198 52.037 -0.046 0.000 0.804 233 A CB -2.163 16.747 19.000 -0.151 0.000 1.020 233 A HN 0.726 nan 8.150 nan 0.000 0.563 234 W N 0.780 122.081 121.300 0.001 0.000 2.485 234 W HA 0.556 5.130 4.660 -0.143 0.000 0.297 234 W C -3.086 173.463 176.519 0.050 0.000 0.999 234 W CA -2.709 54.675 57.345 0.065 0.000 1.512 234 W CB 1.113 30.688 29.460 0.192 0.000 1.322 234 W HN 0.173 nan 8.180 nan 0.000 0.419 235 P HA 0.055 nan 4.420 nan 0.000 0.275 235 P C -0.212 177.212 177.300 0.206 0.000 1.228 235 P CA 0.196 63.430 63.100 0.224 0.000 0.786 235 P CB 0.945 32.743 31.700 0.163 0.000 0.927 236 D N 0.518 121.002 120.400 0.141 0.000 2.423 236 D HA -0.023 4.531 4.640 -0.143 0.000 0.238 236 D C -0.084 176.372 176.300 0.260 0.000 1.142 236 D CA 0.034 54.103 54.000 0.116 0.000 0.884 236 D CB -0.271 40.633 40.800 0.174 0.000 1.199 236 D HN 0.492 nan 8.370 nan 0.000 0.438 237 H N -1.672 117.405 119.070 0.012 0.000 3.366 237 H HA -0.204 4.267 4.556 -0.142 0.000 0.233 237 H C -0.437 174.931 175.328 0.066 0.000 1.102 237 H CA 1.721 57.790 56.048 0.034 0.000 1.184 237 H CB -1.741 28.032 29.762 0.019 0.000 1.216 237 H HN 0.631 nan 8.280 nan 0.000 0.317 238 Q N -0.667 119.252 119.800 0.198 0.000 3.022 238 Q HA 0.676 4.931 4.340 -0.143 0.000 0.313 238 Q C 0.264 176.420 176.000 0.259 0.000 1.018 238 Q CA -0.434 55.473 55.803 0.173 0.000 0.799 238 Q CB 2.260 31.079 28.738 0.134 0.000 1.498 238 Q HN 0.292 nan 8.270 nan 0.000 0.494 239 T N -2.296 112.262 114.554 0.007 0.000 2.930 239 T HA 0.648 4.912 4.350 -0.143 0.000 0.290 239 T C -2.683 171.643 174.700 -0.624 0.000 1.052 239 T CA -2.168 59.698 62.100 -0.390 0.000 1.017 239 T CB 1.393 69.764 68.868 -0.829 0.000 1.137 239 T HN 0.158 nan 8.240 nan 0.000 0.511 240 P HA 0.249 nan 4.420 nan 0.000 0.270 240 P C 0.802 177.827 177.300 -0.459 0.000 1.223 240 P CA -0.362 62.350 63.100 -0.646 0.000 0.785 240 P CB 0.518 31.877 31.700 -0.570 0.000 0.923 241 E N -0.326 119.753 120.200 -0.201 0.000 2.208 241 E HA -0.025 4.239 4.350 -0.143 0.000 0.193 241 E C 0.593 177.200 176.600 0.010 0.000 0.988 241 E CA 1.082 57.423 56.400 -0.097 0.000 0.828 241 E CB 0.056 29.722 29.700 -0.057 0.000 0.763 241 E HN 0.561 nan 8.360 nan 0.000 0.478 242 S N -1.850 113.896 115.700 0.077 0.000 2.627 242 S HA 0.653 5.037 4.470 -0.143 0.000 0.283 242 S C 0.287 175.095 174.600 0.346 0.000 1.127 242 S CA -0.336 57.985 58.200 0.201 0.000 0.863 242 S CB 1.988 65.259 63.200 0.118 0.000 1.121 242 S HN -0.024 nan 8.310 nan 0.000 0.479 243 A N 0.521 123.537 122.820 0.328 0.000 2.220 243 A HA 0.517 4.752 4.320 -0.143 0.000 0.211 243 A C 1.849 179.509 177.584 0.128 0.000 1.176 243 A CA 0.712 52.882 52.037 0.221 0.000 0.834 243 A CB -1.214 17.748 19.000 -0.063 0.000 0.868 243 A HN 1.180 nan 8.150 nan 0.000 0.488 244 G N 1.495 110.369 108.800 0.124 0.000 2.514 244 G HA2 -0.196 3.678 3.960 -0.143 0.000 0.217 244 G HA3 -0.196 3.678 3.960 -0.143 0.000 0.217 244 G C -0.223 174.767 174.900 0.150 0.000 1.198 244 G CA 1.455 46.616 45.100 0.102 0.000 0.780 244 G HN 0.461 nan 8.290 nan 0.000 0.565 245 P HA -0.102 nan 4.420 nan 0.000 0.215 245 P C 2.054 179.610 177.300 0.427 0.000 1.157 245 P CA 0.709 64.010 63.100 0.334 0.000 0.874 245 P CB -0.156 31.743 31.700 0.332 0.000 0.790 246 L N -0.825 120.576 121.223 0.297 0.000 2.042 246 L HA -0.171 4.083 4.340 -0.143 0.000 0.210 246 L C 2.165 179.061 176.870 0.044 0.000 1.076 246 L CA 1.861 56.704 54.840 0.005 0.000 0.749 246 L CB -1.404 40.638 42.059 -0.028 0.000 0.893 246 L HN -0.100 nan 8.230 nan 0.000 0.432 247 L N -1.145 120.126 121.223 0.080 0.000 2.141 247 L HA -0.165 4.089 4.340 -0.143 0.000 0.209 247 L C 2.732 179.678 176.870 0.128 0.000 1.094 247 L CA 1.005 55.894 54.840 0.082 0.000 0.763 247 L CB -0.465 41.648 42.059 0.090 0.000 0.908 247 L HN 0.253 nan 8.230 nan 0.000 0.437 248 R N -0.264 120.346 120.500 0.183 0.000 2.096 248 R HA -0.185 4.070 4.340 -0.143 0.000 0.235 248 R C 2.219 178.687 176.300 0.280 0.000 1.127 248 R CA 1.215 57.466 56.100 0.252 0.000 0.968 248 R CB -0.390 30.095 30.300 0.308 0.000 0.861 248 R HN 0.183 nan 8.270 nan 0.000 0.440 249 L N 0.592 121.954 121.223 0.231 0.000 2.017 249 L HA -0.143 4.111 4.340 -0.143 0.000 0.208 249 L C 2.023 178.906 176.870 0.022 0.000 1.073 249 L CA 1.577 56.391 54.840 -0.044 0.000 0.745 249 L CB -0.353 41.606 42.059 -0.167 0.000 0.894 249 L HN -0.100 nan 8.230 nan 0.000 0.432 250 V N 0.300 120.279 119.914 0.109 0.000 2.287 250 V HA -0.336 3.699 4.120 -0.143 0.000 0.248 250 V C 2.834 178.962 176.094 0.058 0.000 1.053 250 V CA 1.770 64.120 62.300 0.083 0.000 1.027 250 V CB -1.447 30.341 31.823 -0.059 0.000 0.646 250 V HN 0.641 nan 8.190 nan 0.000 0.447 251 A N -0.118 122.747 122.820 0.075 0.000 1.902 251 A HA -0.283 3.951 4.320 -0.143 0.000 0.217 251 A C 2.193 179.813 177.584 0.059 0.000 1.181 251 A CA 2.136 54.220 52.037 0.079 0.000 0.623 251 A CB -0.573 18.490 19.000 0.105 0.000 0.818 251 A HN 0.576 nan 8.150 nan 0.000 0.443 252 E N -0.068 120.159 120.200 0.044 0.000 2.085 252 E HA -0.149 4.116 4.350 -0.143 0.000 0.194 252 E C 1.807 178.392 176.600 -0.025 0.000 0.994 252 E CA 1.752 58.148 56.400 -0.007 0.000 0.801 252 E CB -0.420 29.169 29.700 -0.185 0.000 0.743 252 E HN 0.260 nan 8.360 nan 0.000 0.453 253 V N 0.429 120.334 119.914 -0.015 0.000 2.295 253 V HA -0.214 3.821 4.120 -0.143 0.000 0.246 253 V C 2.344 178.459 176.094 0.035 0.000 1.049 253 V CA 2.103 64.421 62.300 0.030 0.000 1.024 253 V CB -0.622 31.293 31.823 0.153 0.000 0.648 253 V HN 0.268 nan 8.190 nan 0.000 0.447 254 E N 0.336 120.557 120.200 0.035 0.000 2.118 254 E HA -0.231 4.033 4.350 -0.143 0.000 0.195 254 E C 2.021 178.629 176.600 0.013 0.000 0.992 254 E CA 1.314 57.725 56.400 0.018 0.000 0.804 254 E CB -0.157 29.554 29.700 0.018 0.000 0.741 254 E HN 0.562 nan 8.360 nan 0.000 0.458 255 E N -0.362 119.850 120.200 0.021 0.000 2.427 255 E HA 0.098 4.362 4.350 -0.143 0.000 0.196 255 E C -0.200 176.410 176.600 0.015 0.000 1.028 255 E CA 0.098 56.510 56.400 0.021 0.000 0.864 255 E CB 0.218 29.938 29.700 0.034 0.000 0.813 255 E HN -0.034 nan 8.360 nan 0.000 0.514 256 S N 2.907 118.613 115.700 0.010 0.000 2.510 256 S HA 0.138 4.523 4.470 -0.143 0.000 0.279 256 S C -2.095 172.507 174.600 0.002 0.000 1.284 256 S CA -1.079 57.125 58.200 0.007 0.000 1.059 256 S CB 0.421 63.622 63.200 0.001 0.000 0.901 256 S HN 0.127 nan 8.310 nan 0.000 0.491 257 P HA 0.191 nan 4.420 nan 0.000 0.274 257 P C -0.281 177.014 177.300 -0.008 0.000 1.231 257 P CA -0.466 62.632 63.100 -0.002 0.000 0.790 257 P CB 0.534 32.235 31.700 0.001 0.000 0.951 258 E N 0.877 121.067 120.200 -0.016 0.000 2.344 258 E HA 0.110 4.374 4.350 -0.143 0.000 0.270 258 E C 0.497 177.082 176.600 -0.025 0.000 1.021 258 E CA 0.387 56.773 56.400 -0.024 0.000 0.887 258 E CB 0.629 30.311 29.700 -0.030 0.000 0.997 258 E HN 0.495 nan 8.360 nan 0.000 0.429 259 T N -0.003 114.535 114.554 -0.027 0.000 3.111 259 T HA 0.496 4.760 4.350 -0.143 0.000 0.284 259 T C 0.412 175.081 174.700 -0.052 0.000 0.983 259 T CA -0.179 61.903 62.100 -0.029 0.000 0.900 259 T CB 0.504 69.366 68.868 -0.010 0.000 1.132 259 T HN 0.323 nan 8.240 nan 0.000 0.531 260 A N 0.716 123.496 122.820 -0.066 0.000 2.256 260 A HA 0.933 5.168 4.320 -0.143 0.000 0.318 260 A C 1.705 179.207 177.584 -0.136 0.000 1.103 260 A CA -0.233 51.745 52.037 -0.099 0.000 0.860 260 A CB 0.487 19.436 19.000 -0.085 0.000 1.182 260 A HN 0.443 nan 8.150 nan 0.000 0.501 261 A N -0.367 122.332 122.820 -0.201 0.000 2.015 261 A HA 0.201 4.435 4.320 -0.143 0.000 0.219 261 A C 0.621 177.806 177.584 -0.665 0.000 1.163 261 A CA 1.544 53.347 52.037 -0.389 0.000 0.646 261 A CB -0.496 18.256 19.000 -0.414 0.000 0.806 261 A HN 0.879 nan 8.150 nan 0.000 0.448 262 H N -1.848 117.185 119.070 -0.061 0.000 2.930 262 H HA 0.451 4.997 4.556 -0.017 0.000 0.371 262 H C -2.885 172.406 175.328 -0.061 0.000 1.169 262 H CA -2.127 53.888 56.048 -0.054 0.000 1.157 262 H CB 1.018 30.749 29.762 -0.052 0.000 1.789 262 H HN -0.022 nan 8.280 nan 0.000 0.547 263 P HA 0.144 nan 4.420 nan 0.000 0.265 263 P C 0.066 177.362 177.300 -0.007 0.000 1.193 263 P CA 0.132 63.232 63.100 -0.001 0.000 0.765 263 P CB 0.884 32.575 31.700 -0.015 0.000 0.823 264 G N 2.991 111.774 108.800 -0.028 0.000 2.714 264 G HA2 0.646 4.520 3.960 -0.143 0.000 0.292 264 G HA3 0.646 4.520 3.960 -0.143 0.000 0.292 264 G C -2.990 171.882 174.900 -0.047 0.000 1.308 264 G CA -1.710 43.372 45.100 -0.030 0.000 0.964 264 G HN 0.247 nan 8.290 nan 0.000 0.484 265 P HA 0.278 nan 4.420 nan 0.000 0.271 265 P C -0.333 176.942 177.300 -0.041 0.000 1.218 265 P CA -0.215 62.863 63.100 -0.036 0.000 0.780 265 P CB 0.877 32.613 31.700 0.060 0.000 0.901 266 I N 1.684 122.218 120.570 -0.061 0.000 2.396 266 I HA 0.086 4.170 4.170 -0.143 0.000 0.289 266 I C 0.184 176.364 176.117 0.104 0.000 1.056 266 I CA -0.561 60.755 61.300 0.026 0.000 1.365 266 I CB 0.762 38.809 38.000 0.079 0.000 1.407 266 I HN -0.004 nan 8.210 nan 0.000 0.509 267 V N 7.959 127.905 119.914 0.053 0.000 2.488 267 V HA 0.203 4.238 4.120 -0.143 0.000 0.277 267 V C 0.142 176.285 176.094 0.081 0.000 1.046 267 V CA -0.304 62.028 62.300 0.053 0.000 0.986 267 V CB 1.348 33.160 31.823 -0.019 0.000 0.989 267 V HN 0.396 nan 8.190 nan 0.000 0.475 268 V N 5.763 125.730 119.914 0.088 0.000 2.540 268 V HA 0.622 4.657 4.120 -0.143 0.000 0.302 268 V C -0.539 175.581 176.094 0.044 0.000 1.035 268 V CA -0.660 61.634 62.300 -0.011 0.000 0.873 268 V CB 1.674 33.504 31.823 0.012 0.000 0.992 268 V HN 1.164 nan 8.190 nan 0.000 0.428 269 H N 1.675 120.704 119.070 -0.068 0.000 2.980 269 H HA 0.931 5.401 4.556 -0.144 0.000 0.367 269 H C -0.579 174.707 175.328 -0.071 0.000 1.206 269 H CA -0.272 55.747 56.048 -0.049 0.000 1.126 269 H CB 2.142 31.895 29.762 -0.015 0.000 1.838 269 H HN 0.729 nan 8.280 nan 0.000 0.552 270 S N 0.427 116.194 115.700 0.111 0.000 2.688 270 S HA 0.293 4.678 4.470 -0.143 0.000 0.275 270 S C 0.875 175.563 174.600 0.146 0.000 1.175 270 S CA -0.318 57.915 58.200 0.054 0.000 0.818 270 S CB 1.021 64.149 63.200 -0.119 0.000 1.157 270 S HN 0.941 nan 8.310 nan 0.000 0.482 271 S N 0.778 116.560 115.700 0.136 0.000 2.380 271 S HA -0.233 4.151 4.470 -0.143 0.000 0.229 271 S C 1.787 176.560 174.600 0.289 0.000 1.050 271 S CA 2.446 60.770 58.200 0.207 0.000 1.100 271 S CB -1.226 62.118 63.200 0.239 0.000 0.984 271 S HN 1.411 nan 8.310 nan 0.000 0.434 272 A N -0.998 121.968 122.820 0.244 0.000 2.115 272 A HA 0.542 4.776 4.320 -0.143 0.000 0.211 272 A C 1.795 179.456 177.584 0.129 0.000 1.169 272 A CA 0.978 53.168 52.037 0.254 0.000 0.787 272 A CB -0.669 18.350 19.000 0.031 0.000 0.858 272 A HN 1.672 nan 8.150 nan 0.000 0.474 273 G N -0.266 108.572 108.800 0.064 0.000 2.137 273 G HA2 -0.274 3.601 3.960 -0.143 0.000 0.237 273 G HA3 -0.274 3.601 3.960 -0.143 0.000 0.237 273 G C 0.659 175.566 174.900 0.012 0.000 1.002 273 G CA 0.868 45.991 45.100 0.038 0.000 0.702 273 G HN 1.298 nan 8.290 nan 0.000 0.515 274 I N -4.504 116.060 120.570 -0.011 0.000 4.228 274 I HA 0.513 4.597 4.170 -0.143 0.000 0.298 274 I C 2.028 178.115 176.117 -0.051 0.000 1.206 274 I CA 0.898 62.194 61.300 -0.006 0.000 1.322 274 I CB -0.383 37.657 38.000 0.068 0.000 1.411 274 I HN 0.050 nan 8.210 nan 0.000 0.454 275 G N 1.646 110.378 108.800 -0.115 0.000 2.551 275 G HA2 -0.021 3.853 3.960 -0.143 0.000 0.214 275 G HA3 -0.021 3.853 3.960 -0.143 0.000 0.214 275 G C 1.663 176.437 174.900 -0.210 0.000 1.250 275 G CA 0.501 45.514 45.100 -0.145 0.000 0.825 275 G HN 0.198 nan 8.290 nan 0.000 0.549 276 R N -0.250 119.999 120.500 -0.418 0.000 2.096 276 R HA -0.006 4.248 4.340 -0.143 0.000 0.235 276 R C 2.850 178.849 176.300 -0.501 0.000 1.127 276 R CA 1.592 57.190 56.100 -0.836 0.000 0.968 276 R CB -0.612 28.951 30.300 -1.229 0.000 0.861 276 R HN 0.286 nan 8.270 nan 0.000 0.440 277 T N -0.124 114.261 114.554 -0.281 0.000 2.708 277 T HA -0.124 4.140 4.350 -0.143 0.000 0.266 277 T C 1.882 176.544 174.700 -0.063 0.000 1.037 277 T CA 1.583 63.603 62.100 -0.133 0.000 1.146 277 T CB -0.478 68.342 68.868 -0.080 0.000 0.865 277 T HN 0.554 nan 8.240 nan 0.000 0.435 278 G N 0.086 108.848 108.800 -0.063 0.000 2.418 278 G HA2 -0.214 3.660 3.960 -0.143 0.000 0.217 278 G HA3 -0.214 3.660 3.960 -0.143 0.000 0.217 278 G C 1.904 176.808 174.900 0.006 0.000 1.158 278 G CA 1.020 46.104 45.100 -0.026 0.000 0.771 278 G HN 0.538 nan 8.290 nan 0.000 0.545 279 C N -0.213 119.118 119.300 0.050 0.000 2.429 279 C HA 0.043 4.417 4.460 -0.143 0.000 0.277 279 C C 2.406 177.501 174.990 0.176 0.000 1.262 279 C CA 0.632 59.761 59.018 0.184 0.000 1.733 279 C CB -1.167 26.833 27.740 0.434 0.000 2.010 279 C HN 0.474 nan 8.230 nan 0.000 0.483 280 F N 1.758 121.728 119.950 0.034 0.000 2.075 280 F HA -0.086 4.355 4.527 -0.145 0.000 0.297 280 F C 2.106 177.828 175.800 -0.131 0.000 1.113 280 F CA 1.610 59.606 58.000 -0.007 0.000 1.218 280 F CB -0.478 38.472 39.000 -0.084 0.000 0.984 280 F HN 0.142 nan 8.300 nan 0.000 0.472 281 I N 0.380 120.767 120.570 -0.304 0.000 2.179 281 I HA -0.298 3.786 4.170 -0.143 0.000 0.242 281 I C 2.712 178.568 176.117 -0.436 0.000 1.088 281 I CA 1.232 62.186 61.300 -0.575 0.000 1.357 281 I CB -1.035 36.610 38.000 -0.592 0.000 1.051 281 I HN 0.262 nan 8.210 nan 0.000 0.409 282 A N 0.424 123.097 122.820 -0.245 0.000 1.933 282 A HA -0.208 4.027 4.320 -0.143 0.000 0.218 282 A C 2.381 179.833 177.584 -0.220 0.000 1.175 282 A CA 2.461 54.399 52.037 -0.165 0.000 0.628 282 A CB -1.092 17.876 19.000 -0.054 0.000 0.814 282 A HN 0.395 nan 8.150 nan 0.000 0.444 283 T N -0.655 113.739 114.554 -0.266 0.000 2.708 283 T HA -0.152 4.112 4.350 -0.143 0.000 0.266 283 T C 2.166 176.620 174.700 -0.411 0.000 1.037 283 T CA 1.348 63.262 62.100 -0.310 0.000 1.146 283 T CB -0.259 68.445 68.868 -0.272 0.000 0.865 283 T HN 0.369 nan 8.240 nan 0.000 0.435 284 R N 0.918 121.090 120.500 -0.546 0.000 2.070 284 R HA 0.001 4.255 4.340 -0.143 0.000 0.233 284 R C 2.421 178.561 176.300 -0.267 0.000 1.137 284 R CA 1.413 57.240 56.100 -0.456 0.000 0.945 284 R CB -0.859 29.147 30.300 -0.489 0.000 0.845 284 R HN 0.454 nan 8.270 nan 0.000 0.430 285 I N -0.274 120.187 120.570 -0.183 0.000 2.226 285 I HA -0.196 3.888 4.170 -0.143 0.000 0.245 285 I C 2.469 178.550 176.117 -0.061 0.000 1.100 285 I CA 1.445 62.722 61.300 -0.037 0.000 1.374 285 I CB -0.729 37.272 38.000 0.001 0.000 1.057 285 I HN 0.307 nan 8.210 nan 0.000 0.413 286 G N 0.168 108.875 108.800 -0.154 0.000 2.440 286 G HA2 -0.253 3.621 3.960 -0.143 0.000 0.218 286 G HA3 -0.253 3.621 3.960 -0.143 0.000 0.218 286 G C 1.714 176.472 174.900 -0.237 0.000 1.154 286 G CA 1.030 46.025 45.100 -0.174 0.000 0.767 286 G HN 0.412 nan 8.290 nan 0.000 0.552 287 C N 0.207 119.247 119.300 -0.434 0.000 2.413 287 C HA -0.066 4.308 4.460 -0.143 0.000 0.276 287 C C 2.993 177.737 174.990 -0.411 0.000 1.248 287 C CA 1.135 59.663 59.018 -0.817 0.000 1.742 287 C CB -0.989 25.992 27.740 -1.265 0.000 2.017 287 C HN 0.547 nan 8.230 nan 0.000 0.481 288 Q N 0.072 119.717 119.800 -0.259 0.000 2.084 288 Q HA -0.229 4.026 4.340 -0.143 0.000 0.202 288 Q C 2.334 178.276 176.000 -0.096 0.000 0.978 288 Q CA 1.471 57.145 55.803 -0.214 0.000 0.844 288 Q CB -0.233 28.345 28.738 -0.265 0.000 0.898 288 Q HN 0.728 nan 8.270 nan 0.000 0.426 289 Q N 0.378 120.239 119.800 0.102 0.000 2.050 289 Q HA -0.149 4.106 4.340 -0.143 0.000 0.202 289 Q C 2.233 178.293 176.000 0.100 0.000 0.980 289 Q CA 1.098 57.030 55.803 0.214 0.000 0.840 289 Q CB -0.135 28.685 28.738 0.137 0.000 0.898 289 Q HN 0.381 nan 8.270 nan 0.000 0.424 290 L N 0.695 121.951 121.223 0.056 0.000 2.012 290 L HA -0.235 4.019 4.340 -0.143 0.000 0.210 290 L C 2.599 179.542 176.870 0.121 0.000 1.073 290 L CA 1.370 56.268 54.840 0.097 0.000 0.748 290 L CB -0.395 41.762 42.059 0.163 0.000 0.891 290 L HN 0.185 nan 8.230 nan 0.000 0.431 291 K N 0.080 120.568 120.400 0.147 0.000 2.025 291 K HA -0.158 4.077 4.320 -0.143 0.000 0.207 291 K C 2.101 178.719 176.600 0.031 0.000 1.049 291 K CA 1.340 57.693 56.287 0.109 0.000 0.933 291 K CB -0.073 32.504 32.500 0.127 0.000 0.714 291 K HN 0.262 nan 8.250 nan 0.000 0.438 292 A N 0.929 123.748 122.820 -0.002 0.000 1.968 292 A HA -0.042 4.192 4.320 -0.143 0.000 0.217 292 A C 1.756 179.371 177.584 0.052 0.000 1.169 292 A CA 1.077 53.113 52.037 -0.001 0.000 0.638 292 A CB -0.083 18.886 19.000 -0.052 0.000 0.812 292 A HN 0.310 nan 8.150 nan 0.000 0.446 293 R N -2.572 117.973 120.500 0.075 0.000 2.469 293 R HA 0.249 4.503 4.340 -0.143 0.000 0.250 293 R C 1.025 177.358 176.300 0.055 0.000 0.909 293 R CA 0.492 56.636 56.100 0.073 0.000 1.050 293 R CB 0.419 30.776 30.300 0.096 0.000 1.256 293 R HN 0.624 nan 8.270 nan 0.000 0.550 294 G N 2.781 111.614 108.800 0.055 0.000 2.198 294 G HA2 -0.313 3.561 3.960 -0.143 0.000 0.260 294 G HA3 -0.313 3.561 3.960 -0.143 0.000 0.260 294 G C -0.186 174.745 174.900 0.053 0.000 1.025 294 G CA 1.135 46.265 45.100 0.051 0.000 0.769 294 G HN 0.524 nan 8.290 nan 0.000 0.507 295 E N -2.455 117.775 120.200 0.050 0.000 2.445 295 E HA 0.773 5.037 4.350 -0.143 0.000 0.279 295 E C -1.491 175.123 176.600 0.023 0.000 1.018 295 E CA -1.093 55.330 56.400 0.038 0.000 0.816 295 E CB 2.490 32.214 29.700 0.040 0.000 1.356 295 E HN 0.821 nan 8.360 nan 0.000 0.462 296 V N 0.617 120.528 119.914 -0.004 0.000 2.969 296 V HA 0.340 4.375 4.120 -0.143 0.000 0.304 296 V C -2.024 174.043 176.094 -0.045 0.000 1.192 296 V CA -0.572 61.707 62.300 -0.034 0.000 0.962 296 V CB 2.142 33.918 31.823 -0.078 0.000 1.045 296 V HN 0.829 nan 8.190 nan 0.000 0.428 297 D N 5.105 125.481 120.400 -0.039 0.000 2.462 297 D HA 0.398 4.952 4.640 -0.143 0.000 0.249 297 D C 0.902 177.186 176.300 -0.027 0.000 1.117 297 D CA -0.210 53.780 54.000 -0.017 0.000 0.900 297 D CB 1.002 41.804 40.800 0.004 0.000 1.039 297 D HN 0.491 nan 8.370 nan 0.000 0.516 298 I N 2.208 122.735 120.570 -0.072 0.000 2.286 298 I HA -0.181 3.903 4.170 -0.143 0.000 0.245 298 I C 2.155 178.343 176.117 0.119 0.000 1.104 298 I CA 0.303 61.545 61.300 -0.096 0.000 1.397 298 I CB -0.053 37.697 38.000 -0.417 0.000 1.072 298 I HN 0.352 nan 8.210 nan 0.000 0.417 299 L N 1.484 122.848 121.223 0.234 0.000 2.013 299 L HA -0.165 4.089 4.340 -0.143 0.000 0.212 299 L C 2.330 179.301 176.870 0.167 0.000 1.073 299 L CA 2.413 57.444 54.840 0.319 0.000 0.753 299 L CB -1.384 40.863 42.059 0.313 0.000 0.890 299 L HN 0.219 nan 8.230 nan 0.000 0.432 300 G N -0.612 108.240 108.800 0.087 0.000 2.422 300 G HA2 -0.231 3.644 3.960 -0.143 0.000 0.218 300 G HA3 -0.231 3.644 3.960 -0.143 0.000 0.218 300 G C 1.654 176.567 174.900 0.022 0.000 1.146 300 G CA 1.057 46.172 45.100 0.024 0.000 0.769 300 G HN 0.500 nan 8.290 nan 0.000 0.547 301 I N 0.378 120.964 120.570 0.026 0.000 2.179 301 I HA -0.175 3.910 4.170 -0.143 0.000 0.242 301 I C 2.768 178.911 176.117 0.043 0.000 1.088 301 I CA 0.658 61.966 61.300 0.013 0.000 1.357 301 I CB -0.288 37.704 38.000 -0.013 0.000 1.051 301 I HN 0.026 nan 8.210 nan 0.000 0.409 302 V N 0.056 120.035 119.914 0.108 0.000 2.407 302 V HA -0.312 3.722 4.120 -0.143 0.000 0.248 302 V C 2.555 178.692 176.094 0.072 0.000 1.055 302 V CA 1.739 64.117 62.300 0.131 0.000 1.049 302 V CB -0.639 31.345 31.823 0.269 0.000 0.662 302 V HN 0.575 nan 8.190 nan 0.000 0.455 303 C N -0.653 118.692 119.300 0.074 0.000 2.429 303 C HA -0.187 4.188 4.460 -0.143 0.000 0.277 303 C C 2.838 177.840 174.990 0.019 0.000 1.262 303 C CA 1.468 60.518 59.018 0.053 0.000 1.733 303 C CB -0.929 26.844 27.740 0.055 0.000 2.010 303 C HN 0.663 nan 8.230 nan 0.000 0.483 304 Q N 0.336 120.142 119.800 0.010 0.000 2.084 304 Q HA -0.149 4.105 4.340 -0.143 0.000 0.202 304 Q C 2.159 178.162 176.000 0.005 0.000 0.978 304 Q CA 1.428 57.231 55.803 -0.000 0.000 0.844 304 Q CB -0.158 28.575 28.738 -0.009 0.000 0.898 304 Q HN 0.663 nan 8.270 nan 0.000 0.426 305 L N 0.185 121.411 121.223 0.005 0.000 2.042 305 L HA -0.207 4.048 4.340 -0.143 0.000 0.210 305 L C 2.704 179.566 176.870 -0.014 0.000 1.076 305 L CA 1.362 56.201 54.840 -0.002 0.000 0.749 305 L CB -0.457 41.598 42.059 -0.006 0.000 0.893 305 L HN 0.215 nan 8.230 nan 0.000 0.432 306 R N -0.038 120.446 120.500 -0.027 0.000 2.148 306 R HA -0.097 4.157 4.340 -0.143 0.000 0.227 306 R C 2.247 178.517 176.300 -0.049 0.000 1.103 306 R CA 0.961 57.021 56.100 -0.067 0.000 0.983 306 R CB -0.367 29.873 30.300 -0.100 0.000 0.874 306 R HN 0.378 nan 8.270 nan 0.000 0.451 307 L N 0.677 121.888 121.223 -0.019 0.000 2.131 307 L HA -0.191 4.064 4.340 -0.143 0.000 0.210 307 L C 1.534 178.407 176.870 0.006 0.000 1.092 307 L CA 1.150 55.987 54.840 -0.005 0.000 0.759 307 L CB -0.251 41.809 42.059 0.002 0.000 0.903 307 L HN 0.098 nan 8.230 nan 0.000 0.435 308 D N -0.726 119.681 120.400 0.012 0.000 2.216 308 D HA 0.023 4.578 4.640 -0.143 0.000 0.208 308 D C 0.843 177.158 176.300 0.025 0.000 0.960 308 D CA 0.675 54.695 54.000 0.033 0.000 0.861 308 D CB 0.363 41.194 40.800 0.051 0.000 0.985 308 D HN 0.110 nan 8.370 nan 0.000 0.493 309 R N 0.064 120.566 120.500 0.004 0.000 2.515 309 R HA 0.446 4.701 4.340 -0.143 0.000 0.278 309 R C -0.399 175.879 176.300 -0.038 0.000 1.107 309 R CA -0.468 55.635 56.100 0.005 0.000 0.945 309 R CB 1.466 31.774 30.300 0.015 0.000 1.219 309 R HN -0.024 nan 8.270 nan 0.000 0.434 310 G N 0.960 109.738 108.800 -0.037 0.000 2.414 310 G HA2 0.349 4.223 3.960 -0.143 0.000 0.236 310 G HA3 0.349 4.223 3.960 -0.143 0.000 0.236 310 G C 0.992 175.648 174.900 -0.406 0.000 1.293 310 G CA 0.538 45.499 45.100 -0.232 0.000 0.869 310 G HN 1.161 nan 8.290 nan 0.000 0.556 311 G N 1.192 109.530 108.800 -0.769 0.000 2.184 311 G HA2 -0.274 3.601 3.960 -0.143 0.000 0.264 311 G HA3 -0.274 3.601 3.960 -0.143 0.000 0.264 311 G C 0.681 175.490 174.900 -0.152 0.000 0.975 311 G CA 0.393 45.119 45.100 -0.623 0.000 0.642 311 G HN 0.656 nan 8.290 nan 0.000 0.536 312 M N 0.141 119.677 119.600 -0.108 0.000 2.284 312 M HA 0.324 4.718 4.480 -0.143 0.000 0.351 312 M C 1.079 177.410 176.300 0.051 0.000 1.443 312 M CA 0.602 55.890 55.300 -0.020 0.000 1.031 312 M CB -0.794 31.793 32.600 -0.021 0.000 1.893 312 M HN 0.645 nan 8.290 nan 0.000 0.456 313 I N 2.718 123.338 120.570 0.083 0.000 8.155 313 I HA -0.285 3.799 4.170 -0.143 0.000 0.126 313 I C 1.021 177.296 176.117 0.263 0.000 1.850 313 I CA 0.387 61.793 61.300 0.176 0.000 2.041 313 I CB -0.696 37.481 38.000 0.296 0.000 3.776 313 I HN 0.750 nan 8.210 nan 0.000 0.170 314 Q N 2.012 121.903 119.800 0.152 0.000 2.163 314 Q HA 0.041 4.296 4.340 -0.143 0.000 0.198 314 Q C 0.947 177.110 176.000 0.271 0.000 0.954 314 Q CA 1.706 57.610 55.803 0.167 0.000 0.851 314 Q CB 0.456 29.181 28.738 -0.022 0.000 0.928 314 Q HN 0.864 nan 8.270 nan 0.000 0.459 315 T N -4.848 109.728 114.554 0.037 0.000 2.906 315 T HA 0.612 4.877 4.350 -0.143 0.000 0.295 315 T C 0.649 174.944 174.700 -0.675 0.000 1.075 315 T CA -0.286 61.761 62.100 -0.089 0.000 1.005 315 T CB 1.739 70.609 68.868 0.003 0.000 1.136 315 T HN 0.004 nan 8.240 nan 0.000 0.498 316 A N 0.487 123.025 122.820 -0.471 0.000 1.940 316 A HA -0.071 4.163 4.320 -0.143 0.000 0.219 316 A C 2.151 179.617 177.584 -0.197 0.000 1.176 316 A CA 2.019 53.786 52.037 -0.449 0.000 0.631 316 A CB -1.089 17.894 19.000 -0.028 0.000 0.814 316 A HN 1.029 nan 8.150 nan 0.000 0.446 317 E N -0.295 119.851 120.200 -0.090 0.000 2.077 317 E HA -0.275 3.989 4.350 -0.143 0.000 0.193 317 E C 2.144 178.772 176.600 0.046 0.000 0.989 317 E CA 1.500 57.898 56.400 -0.003 0.000 0.800 317 E CB -0.185 29.523 29.700 0.013 0.000 0.746 317 E HN 0.777 nan 8.360 nan 0.000 0.452 318 Q N -0.754 119.056 119.800 0.016 0.000 2.084 318 Q HA -0.209 4.045 4.340 -0.143 0.000 0.202 318 Q C 1.980 178.078 176.000 0.162 0.000 0.978 318 Q CA 1.638 57.519 55.803 0.129 0.000 0.844 318 Q CB -0.276 28.533 28.738 0.118 0.000 0.898 318 Q HN 0.394 nan 8.270 nan 0.000 0.426 319 Y N 1.571 121.761 120.300 -0.184 0.000 2.181 319 Y HA -0.260 4.205 4.550 -0.143 0.000 0.288 319 Y C 2.077 178.049 175.900 0.121 0.000 1.146 319 Y CA 1.760 59.814 58.100 -0.077 0.000 1.164 319 Y CB 0.027 38.282 38.460 -0.342 0.000 0.982 319 Y HN 0.103 nan 8.280 nan 0.000 0.515 320 Q N -1.441 118.419 119.800 0.099 0.000 2.079 320 Q HA -0.193 4.061 4.340 -0.143 0.000 0.200 320 Q C 2.110 178.181 176.000 0.118 0.000 0.974 320 Q CA 1.785 57.609 55.803 0.035 0.000 0.840 320 Q CB -0.477 28.280 28.738 0.032 0.000 0.898 320 Q HN 0.539 nan 8.270 nan 0.000 0.430 321 F N 0.916 120.882 119.950 0.027 0.000 2.171 321 F HA -0.206 4.235 4.527 -0.143 0.000 0.300 321 F C 1.836 177.674 175.800 0.064 0.000 1.090 321 F CA 0.735 58.763 58.000 0.048 0.000 1.293 321 F CB -0.121 38.892 39.000 0.022 0.000 1.013 321 F HN 0.075 nan 8.300 nan 0.000 0.486 322 L N 0.277 121.543 121.223 0.073 0.000 2.042 322 L HA -0.248 4.007 4.340 -0.143 0.000 0.210 322 L C 2.214 178.949 176.870 -0.226 0.000 1.076 322 L CA 2.120 56.906 54.840 -0.090 0.000 0.749 322 L CB -1.255 40.766 42.059 -0.064 0.000 0.893 322 L HN 0.157 nan 8.230 nan 0.000 0.432 323 H N -2.178 116.744 119.070 -0.247 0.000 2.321 323 H HA -0.179 4.292 4.556 -0.142 0.000 0.300 323 H C 2.203 177.407 175.328 -0.208 0.000 1.087 323 H CA 1.949 57.858 56.048 -0.233 0.000 1.319 323 H CB -0.330 29.298 29.762 -0.224 0.000 1.379 323 H HN 0.586 nan 8.280 nan 0.000 0.501 324 H N -0.106 118.859 119.070 -0.175 0.000 2.319 324 H HA -0.123 4.348 4.556 -0.143 0.000 0.299 324 H C 1.950 177.078 175.328 -0.333 0.000 1.092 324 H CA 2.272 58.166 56.048 -0.257 0.000 1.302 324 H CB -0.297 29.275 29.762 -0.317 0.000 1.373 324 H HN 0.227 nan 8.280 nan 0.000 0.497 325 T N 0.815 115.034 114.554 -0.558 0.000 2.746 325 T HA -0.111 4.153 4.350 -0.143 0.000 0.267 325 T C 2.211 176.717 174.700 -0.323 0.000 1.039 325 T CA 1.499 63.291 62.100 -0.513 0.000 1.142 325 T CB -0.286 68.302 68.868 -0.468 0.000 0.866 325 T HN 0.243 nan 8.240 nan 0.000 0.444 326 L N 0.633 121.689 121.223 -0.278 0.000 2.156 326 L HA 0.012 4.266 4.340 -0.143 0.000 0.208 326 L C 3.016 179.806 176.870 -0.133 0.000 1.095 326 L CA 0.903 55.633 54.840 -0.184 0.000 0.770 326 L CB -0.627 41.294 42.059 -0.231 0.000 0.914 326 L HN 0.229 nan 8.230 nan 0.000 0.439 327 A N 0.092 122.790 122.820 -0.202 0.000 1.933 327 A HA -0.222 4.012 4.320 -0.143 0.000 0.218 327 A C 2.210 179.673 177.584 -0.201 0.000 1.175 327 A CA 1.589 53.516 52.037 -0.184 0.000 0.628 327 A CB -0.602 18.284 19.000 -0.191 0.000 0.814 327 A HN 0.315 nan 8.150 nan 0.000 0.444 328 L N -1.618 119.428 121.223 -0.295 0.000 2.017 328 L HA -0.138 4.116 4.340 -0.143 0.000 0.208 328 L C 2.294 179.088 176.870 -0.126 0.000 1.073 328 L CA 2.386 57.081 54.840 -0.243 0.000 0.745 328 L CB -0.979 40.884 42.059 -0.326 0.000 0.894 328 L HN 0.527 nan 8.230 nan 0.000 0.432 329 Y N 0.268 120.453 120.300 -0.192 0.000 2.128 329 Y HA -0.301 4.163 4.550 -0.143 0.000 0.284 329 Y C 2.404 178.237 175.900 -0.112 0.000 1.154 329 Y CA 2.139 60.157 58.100 -0.137 0.000 1.149 329 Y CB -0.672 37.704 38.460 -0.140 0.000 0.976 329 Y HN 0.269 nan 8.280 nan 0.000 0.505 330 A N 0.166 122.955 122.820 -0.051 0.000 1.892 330 A HA -0.194 4.041 4.320 -0.143 0.000 0.218 330 A C 2.484 179.969 177.584 -0.164 0.000 1.188 330 A CA 2.012 53.988 52.037 -0.102 0.000 0.631 330 A CB -1.784 17.192 19.000 -0.040 0.000 0.822 330 A HN 0.622 nan 8.150 nan 0.000 0.447 331 G N -1.374 107.337 108.800 -0.148 0.000 2.443 331 G HA2 -0.158 3.716 3.960 -0.143 0.000 0.219 331 G HA3 -0.158 3.716 3.960 -0.143 0.000 0.219 331 G C 1.519 176.329 174.900 -0.151 0.000 1.131 331 G CA 0.876 45.898 45.100 -0.130 0.000 0.775 331 G HN 0.658 nan 8.290 nan 0.000 0.547 332 Q N -0.539 119.136 119.800 -0.209 0.000 2.432 332 Q HA 0.250 4.504 4.340 -0.143 0.000 0.205 332 Q C 0.555 176.393 176.000 -0.270 0.000 0.945 332 Q CA -0.382 55.293 55.803 -0.214 0.000 0.924 332 Q CB 0.131 28.744 28.738 -0.209 0.000 1.016 332 Q HN 0.366 nan 8.270 nan 0.000 0.503 333 L N 2.863 123.879 121.223 -0.344 0.000 2.525 333 L HA 0.044 4.298 4.340 -0.143 0.000 0.278 333 L C -1.864 174.905 176.870 -0.169 0.000 1.218 333 L CA -1.471 53.182 54.840 -0.312 0.000 0.878 333 L CB -0.078 41.811 42.059 -0.283 0.000 1.127 333 L HN -0.039 nan 8.230 nan 0.000 0.492 334 P HA 0.074 nan 4.420 nan 0.000 0.266 334 P C -0.655 176.607 177.300 -0.063 0.000 1.193 334 P CA 0.091 63.142 63.100 -0.081 0.000 0.770 334 P CB 0.464 32.125 31.700 -0.064 0.000 0.836 335 E N 0.000 120.172 120.200 -0.047 0.000 2.725 335 E HA 0.000 4.264 4.350 -0.143 0.000 0.291 335 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 335 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440