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 3bx1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGX XXXSISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 Q N 0.894 120.671 119.800 -0.038 0.000 2.286 2 Q HA 0.578 4.918 4.340 0.000 0.000 0.257 2 Q C -0.558 175.413 176.000 -0.048 0.000 0.941 2 Q CA -0.018 55.754 55.803 -0.053 0.000 0.912 2 Q CB 0.599 29.319 28.738 -0.029 0.000 1.192 2 Q HN 0.707 nan 8.270 nan 0.000 0.410 3 S N 2.300 117.957 115.700 -0.070 0.000 2.565 3 S HA 0.446 4.916 4.470 0.000 0.000 0.290 3 S C -0.811 173.775 174.600 -0.023 0.000 1.150 3 S CA -0.826 57.349 58.200 -0.041 0.000 1.058 3 S CB 1.745 64.914 63.200 -0.052 0.000 1.032 3 S HN 0.520 nan 8.310 nan 0.000 0.510 4 V N 4.080 123.998 119.914 0.007 0.000 2.318 4 V HA 0.286 4.406 4.120 0.000 0.000 0.271 4 V C -2.232 173.883 176.094 0.035 0.000 1.030 4 V CA -1.852 60.459 62.300 0.019 0.000 0.844 4 V CB 0.326 32.168 31.823 0.031 0.000 1.015 4 V HN 0.673 nan 8.190 nan 0.000 0.460 5 P HA -0.040 nan 4.420 nan 0.000 0.266 5 P C 1.015 178.336 177.300 0.034 0.000 1.193 5 P CA -0.157 62.961 63.100 0.030 0.000 0.770 5 P CB 0.409 32.088 31.700 -0.035 0.000 0.836 6 W N 2.517 123.847 121.300 0.050 0.000 2.364 6 W HA -0.098 4.562 4.660 0.001 0.000 0.281 6 W C 1.148 177.697 176.519 0.049 0.000 1.219 6 W CA 1.364 58.732 57.345 0.038 0.000 1.220 6 W CB -1.945 27.530 29.460 0.026 0.000 1.127 6 W HN 0.402 nan 8.180 nan 0.000 0.556 7 G N 2.010 110.194 108.800 -1.028 0.000 2.421 7 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 7 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 7 G C 1.499 176.240 174.900 -0.266 0.000 1.143 7 G CA 1.171 45.672 45.100 -0.998 0.000 0.784 7 G HN 0.125 nan 8.290 nan 0.000 0.541 8 I N 1.787 122.303 120.570 -0.090 0.000 2.179 8 I HA -0.124 4.046 4.170 0.000 0.000 0.242 8 I C 2.785 178.885 176.117 -0.028 0.000 1.088 8 I CA 1.237 62.529 61.300 -0.012 0.000 1.357 8 I CB -1.286 36.705 38.000 -0.015 0.000 1.051 8 I HN 0.093 nan 8.210 nan 0.000 0.409 9 S N 0.479 116.171 115.700 -0.012 0.000 2.383 9 S HA -0.160 4.310 4.470 0.000 0.000 0.227 9 S C 2.073 176.683 174.600 0.017 0.000 1.026 9 S CA 0.990 59.197 58.200 0.013 0.000 0.981 9 S CB -0.214 63.025 63.200 0.065 0.000 0.818 9 S HN 0.271 nan 8.310 nan 0.000 0.472 10 R N 1.922 122.430 120.500 0.012 0.000 2.081 10 R HA -0.045 4.295 4.340 0.000 0.000 0.235 10 R C 2.051 178.338 176.300 -0.023 0.000 1.131 10 R CA 1.561 57.679 56.100 0.030 0.000 0.960 10 R CB -0.944 29.387 30.300 0.052 0.000 0.856 10 R HN 0.422 nan 8.270 nan 0.000 0.436 11 V N -0.879 119.001 119.914 -0.056 0.000 3.510 11 V HA 0.059 4.179 4.120 0.000 0.000 0.270 11 V C 0.133 176.207 176.094 -0.032 0.000 1.201 11 V CA 0.807 63.086 62.300 -0.034 0.000 1.166 11 V CB -0.798 31.025 31.823 -0.000 0.000 0.825 11 V HN 0.517 nan 8.190 nan 0.000 0.484 12 Q N -0.919 118.856 119.800 -0.042 0.000 2.494 12 Q HA -0.306 4.034 4.340 0.000 0.000 0.272 12 Q C 1.418 177.344 176.000 -0.123 0.000 1.145 12 Q CA 0.629 56.395 55.803 -0.062 0.000 0.943 12 Q CB -2.022 26.692 28.738 -0.041 0.000 1.338 12 Q HN 0.943 nan 8.270 nan 0.000 0.492 13 A N 0.161 122.880 122.820 -0.168 0.000 1.902 13 A HA -0.087 4.233 4.320 0.000 0.000 0.217 13 A C -0.532 176.606 177.584 -0.744 0.000 1.181 13 A CA 1.684 53.508 52.037 -0.356 0.000 0.623 13 A CB -0.796 18.045 19.000 -0.264 0.000 0.818 13 A HN 0.378 nan 8.150 nan 0.000 0.443 14 P HA -0.107 nan 4.420 nan 0.000 0.218 14 P C 1.640 178.830 177.300 -0.183 0.000 1.148 14 P CA 1.778 64.677 63.100 -0.336 0.000 0.822 14 P CB -0.100 31.544 31.700 -0.095 0.000 0.784 15 A N 0.007 122.742 122.820 -0.141 0.000 1.972 15 A HA -0.096 4.224 4.320 0.000 0.000 0.219 15 A C 2.296 179.842 177.584 -0.062 0.000 1.169 15 A CA 1.990 53.984 52.037 -0.071 0.000 0.635 15 A CB -1.516 17.454 19.000 -0.050 0.000 0.810 15 A HN 0.209 nan 8.150 nan 0.000 0.446 16 A N -0.687 122.064 122.820 -0.115 0.000 1.929 16 A HA -0.116 4.204 4.320 0.000 0.000 0.216 16 A C 1.856 179.473 177.584 0.054 0.000 1.176 16 A CA 1.443 53.455 52.037 -0.040 0.000 0.628 16 A CB -0.959 18.018 19.000 -0.038 0.000 0.816 16 A HN 0.757 nan 8.150 nan 0.000 0.444 17 H N -1.095 117.972 119.070 -0.005 0.000 2.387 17 H HA -0.133 4.423 4.556 0.000 0.000 0.299 17 H C 2.070 177.394 175.328 -0.007 0.000 1.090 17 H CA 1.143 57.187 56.048 -0.007 0.000 1.332 17 H CB -0.029 29.729 29.762 -0.007 0.000 1.386 17 H HN 0.552 nan 8.280 nan 0.000 0.516 18 N N 1.039 119.802 118.700 0.105 0.000 2.443 18 N HA -0.121 4.619 4.740 0.000 0.000 0.184 18 N C 1.250 176.780 175.510 0.034 0.000 1.037 18 N CA 0.598 53.680 53.050 0.053 0.000 0.896 18 N CB 0.106 38.609 38.487 0.028 0.000 0.959 18 N HN 0.433 nan 8.380 nan 0.000 0.442 19 R N -1.574 118.945 120.500 0.033 0.000 2.507 19 R HA 0.360 4.700 4.340 0.000 0.000 0.298 19 R C 0.720 177.029 176.300 0.014 0.000 0.999 19 R CA 0.413 56.522 56.100 0.016 0.000 1.082 19 R CB -0.273 30.030 30.300 0.005 0.000 1.246 19 R HN -0.016 nan 8.270 nan 0.000 0.553 20 G N 1.239 110.056 108.800 0.028 0.000 2.137 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 20 G C -0.273 174.636 174.900 0.015 0.000 1.002 20 G CA 0.037 45.146 45.100 0.015 0.000 0.702 20 G HN 0.271 nan 8.290 nan 0.000 0.515 21 L N 1.009 122.259 121.223 0.046 0.000 2.294 21 L HA 0.645 4.985 4.340 0.000 0.000 0.283 21 L C 1.185 178.117 176.870 0.104 0.000 1.015 21 L CA 0.052 54.921 54.840 0.047 0.000 0.831 21 L CB 1.849 43.928 42.059 0.034 0.000 1.217 21 L HN 0.324 nan 8.230 nan 0.000 0.420 22 T N -2.891 111.678 114.554 0.025 0.000 3.087 22 T HA 0.269 4.619 4.350 0.000 0.000 0.283 22 T C 1.048 175.735 174.700 -0.023 0.000 0.956 22 T CA 0.351 62.423 62.100 -0.046 0.000 0.894 22 T CB 0.868 69.652 68.868 -0.140 0.000 1.160 22 T HN 0.777 nan 8.240 nan 0.000 0.532 23 G N 1.642 110.443 108.800 0.001 0.000 2.141 23 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 23 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 23 G C 0.096 174.998 174.900 0.003 0.000 0.984 23 G CA -0.112 44.992 45.100 0.007 0.000 0.660 23 G HN 0.789 nan 8.290 nan 0.000 0.525 24 S N -0.142 115.552 115.700 -0.010 0.000 2.558 24 S HA 0.415 4.885 4.470 0.000 0.000 0.291 24 S C 1.806 176.408 174.600 0.003 0.000 1.306 24 S CA 1.284 59.483 58.200 -0.003 0.000 1.056 24 S CB 1.157 64.349 63.200 -0.013 0.000 0.836 24 S HN 2.137 nan 8.310 nan 0.000 0.504 25 G N 0.947 109.764 108.800 0.028 0.000 2.212 25 G HA2 -0.265 3.695 3.960 0.000 0.000 0.266 25 G HA3 -0.265 3.695 3.960 0.000 0.000 0.266 25 G C 0.098 175.038 174.900 0.066 0.000 0.978 25 G CA 0.192 45.316 45.100 0.041 0.000 0.632 25 G HN 0.803 nan 8.290 nan 0.000 0.537 26 V N 1.332 121.287 119.914 0.069 0.000 2.383 26 V HA 0.400 4.520 4.120 0.000 0.000 0.275 26 V C 0.578 176.845 176.094 0.289 0.000 1.036 26 V CA -0.528 61.851 62.300 0.131 0.000 0.889 26 V CB 1.546 33.398 31.823 0.048 0.000 0.985 26 V HN 0.278 nan 8.190 nan 0.000 0.459 27 K N 3.941 124.649 120.400 0.514 0.000 2.285 27 K HA 0.539 4.859 4.320 0.000 0.000 0.286 27 K C -0.994 175.766 176.600 0.267 0.000 1.072 27 K CA -0.322 56.171 56.287 0.344 0.000 0.913 27 K CB 1.467 34.017 32.500 0.083 0.000 1.067 27 K HN 0.495 nan 8.250 nan 0.000 0.479 28 V N 2.703 122.798 119.914 0.301 0.000 2.378 28 V HA 0.388 4.508 4.120 0.000 0.000 0.288 28 V C -0.155 176.111 176.094 0.288 0.000 1.016 28 V CA -1.034 61.407 62.300 0.235 0.000 0.840 28 V CB 1.394 33.319 31.823 0.170 0.000 0.994 28 V HN 0.834 nan 8.190 nan 0.000 0.431 29 A N 4.654 127.620 122.820 0.242 0.000 2.309 29 A HA 0.774 5.094 4.320 0.000 0.000 0.298 29 A C -0.419 177.272 177.584 0.178 0.000 1.165 29 A CA -0.455 51.742 52.037 0.266 0.000 0.821 29 A CB 1.126 20.303 19.000 0.296 0.000 1.102 29 A HN 0.701 nan 8.150 nan 0.000 0.500 30 V N 4.106 124.107 119.914 0.145 0.000 2.311 30 V HA 0.208 4.328 4.120 0.000 0.000 0.275 30 V C -0.640 175.507 176.094 0.088 0.000 1.022 30 V CA -0.227 62.133 62.300 0.101 0.000 0.830 30 V CB 0.669 32.534 31.823 0.069 0.000 1.012 30 V HN 0.693 nan 8.190 nan 0.000 0.452 31 L N 5.827 127.110 121.223 0.101 0.000 2.295 31 L HA 0.556 4.896 4.340 0.000 0.000 0.288 31 L C 0.276 177.202 176.870 0.093 0.000 1.079 31 L CA 0.998 55.895 54.840 0.094 0.000 0.830 31 L CB 0.122 42.245 42.059 0.105 0.000 1.200 31 L HN 0.711 nan 8.230 nan 0.000 0.438 32 D N -0.227 120.220 120.400 0.077 0.000 4.052 32 D HA 0.078 4.718 4.640 0.000 0.000 0.347 32 D C 0.524 176.857 176.300 0.056 0.000 1.574 32 D CA 0.430 54.487 54.000 0.095 0.000 0.972 32 D CB 1.282 42.171 40.800 0.149 0.000 1.472 32 D HN 0.303 nan 8.370 nan 0.000 0.623 33 T N -0.816 113.778 114.554 0.067 0.000 3.169 33 T HA 0.502 4.852 4.350 0.000 0.000 0.250 33 T C 0.979 175.676 174.700 -0.005 0.000 1.111 33 T CA 1.023 63.136 62.100 0.023 0.000 1.010 33 T CB -0.067 68.818 68.868 0.029 0.000 0.984 33 T HN 0.844 nan 8.240 nan 0.000 0.537 34 G N 0.871 109.666 108.800 -0.008 0.000 2.498 34 G HA2 0.133 4.093 3.960 0.000 0.000 0.651 34 G HA3 0.133 4.093 3.960 0.000 0.000 0.651 34 G C -1.328 173.552 174.900 -0.033 0.000 1.284 34 G CA -0.689 44.388 45.100 -0.039 0.000 0.950 34 G HN 0.585 nan 8.290 nan 0.000 0.511 35 I N 0.500 121.041 120.570 -0.050 0.000 2.548 35 I HA 0.442 4.612 4.170 0.000 0.000 0.287 35 I C 0.500 176.583 176.117 -0.056 0.000 1.103 35 I CA -0.726 60.543 61.300 -0.051 0.000 1.049 35 I CB 2.008 39.980 38.000 -0.046 0.000 1.232 35 I HN 0.534 nan 8.210 nan 0.000 0.429 39 H N 2.590 121.622 119.070 -0.063 0.000 3.038 39 H HA 0.393 4.949 4.556 -0.000 0.000 0.362 39 H C -2.562 172.744 175.328 -0.037 0.000 1.167 39 H CA -1.544 54.465 56.048 -0.066 0.000 1.197 39 H CB 2.697 32.407 29.762 -0.087 0.000 1.840 39 H HN 0.408 nan 8.280 nan 0.000 0.540 40 P HA -0.114 nan 4.420 nan 0.000 0.217 40 P C 0.578 177.985 177.300 0.179 0.000 1.148 40 P CA 1.329 64.446 63.100 0.029 0.000 0.828 40 P CB 0.362 32.036 31.700 -0.042 0.000 0.783 41 D N -1.507 119.164 120.400 0.452 0.000 2.388 41 D HA 0.183 4.823 4.640 0.000 0.000 0.221 41 D C -0.011 176.360 176.300 0.118 0.000 1.133 41 D CA 0.085 54.250 54.000 0.275 0.000 0.831 41 D CB -0.179 40.828 40.800 0.346 0.000 0.962 41 D HN 0.073 nan 8.370 nan 0.000 0.502 42 L N -0.017 121.269 121.223 0.104 0.000 2.354 42 L HA 0.463 4.803 4.340 0.000 0.000 0.264 42 L C -0.366 176.507 176.870 0.006 0.000 1.008 42 L CA -1.143 53.706 54.840 0.016 0.000 0.819 42 L CB 1.954 44.004 42.059 -0.016 0.000 1.339 42 L HN -0.280 nan 8.230 nan 0.000 0.420 43 N N 2.116 120.801 118.700 -0.024 0.000 2.524 43 N HA 0.467 5.207 4.740 0.000 0.000 0.261 43 N C -1.298 174.165 175.510 -0.077 0.000 0.998 43 N CA -0.293 52.732 53.050 -0.041 0.000 0.915 43 N CB 0.818 39.281 38.487 -0.039 0.000 1.187 43 N HN 0.445 nan 8.380 nan 0.000 0.507 44 I N 3.749 124.267 120.570 -0.085 0.000 2.304 44 I HA 0.304 4.474 4.170 0.000 0.000 0.291 44 I C 1.323 177.328 176.117 -0.186 0.000 1.018 44 I CA -0.726 60.495 61.300 -0.132 0.000 1.260 44 I CB 1.190 39.132 38.000 -0.097 0.000 1.390 44 I HN 0.274 nan 8.210 nan 0.000 0.475 45 R N 4.108 124.398 120.500 -0.350 0.000 2.161 45 R HA 0.332 4.672 4.340 0.000 0.000 0.213 45 R C 0.788 176.905 176.300 -0.305 0.000 1.055 45 R CA 0.156 56.019 56.100 -0.394 0.000 0.996 45 R CB -0.220 29.684 30.300 -0.660 0.000 0.901 45 R HN 0.910 nan 8.270 nan 0.000 0.456 46 G N -2.152 106.465 108.800 -0.305 0.000 2.360 46 G HA2 0.396 4.356 3.960 0.000 0.000 0.276 46 G HA3 0.396 4.356 3.960 0.000 0.000 0.276 46 G C -0.699 174.297 174.900 0.160 0.000 1.256 46 G CA -0.038 45.088 45.100 0.044 0.000 0.890 46 G HN 0.456 nan 8.290 nan 0.000 0.486 47 G N -1.767 107.171 108.800 0.229 0.000 2.320 47 G HA2 0.692 4.652 3.960 0.000 0.000 0.274 47 G HA3 0.692 4.652 3.960 0.000 0.000 0.274 47 G C -0.653 174.000 174.900 -0.412 0.000 1.324 47 G CA 1.144 46.134 45.100 -0.184 0.000 0.957 47 G HN 2.585 nan 8.290 nan 0.000 0.481 48 A N -1.363 121.025 122.820 -0.719 0.000 2.610 48 A HA 0.963 5.283 4.320 0.000 0.000 0.291 48 A C -0.450 176.687 177.584 -0.745 0.000 1.086 48 A CA 0.644 52.244 52.037 -0.728 0.000 0.677 48 A CB 1.300 19.691 19.000 -1.014 0.000 1.278 48 A HN 2.188 nan 8.150 nan 0.000 0.414 49 S N -0.603 114.634 115.700 -0.772 0.000 2.501 49 S HA 0.760 5.230 4.470 0.000 0.000 0.301 49 S C -1.085 172.911 174.600 -1.007 0.000 1.096 49 S CA -0.336 57.470 58.200 -0.658 0.000 1.063 49 S CB 0.288 63.283 63.200 -0.341 0.000 1.042 49 S HN 0.668 nan 8.310 nan 0.000 0.494 50 F N 2.901 122.802 119.950 -0.080 0.000 2.764 50 F HA 0.375 4.902 4.527 -0.000 0.000 0.310 50 F C -0.145 175.637 175.800 -0.029 0.000 1.124 50 F CA -0.371 57.604 58.000 -0.042 0.000 1.252 50 F CB 0.827 39.809 39.000 -0.029 0.000 1.010 50 F HN 0.254 nan 8.300 nan 0.000 0.518 51 V N 3.952 123.878 119.914 0.019 0.000 2.350 51 V HA 0.328 4.448 4.120 0.000 0.000 0.276 51 V C -1.982 174.112 176.094 -0.000 0.000 1.028 51 V CA -2.036 60.275 62.300 0.019 0.000 0.860 51 V CB 1.154 32.973 31.823 -0.006 0.000 0.990 51 V HN -0.044 nan 8.190 nan 0.000 0.453 52 P HA 0.149 nan 4.420 nan 0.000 0.264 52 P C 0.982 178.278 177.300 -0.006 0.000 1.193 52 P CA 1.170 64.274 63.100 0.007 0.000 0.763 52 P CB 0.796 32.506 31.700 0.016 0.000 0.810 53 G N 2.905 111.697 108.800 -0.013 0.000 2.199 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 53 G C 0.012 174.896 174.900 -0.027 0.000 0.982 53 G CA -0.097 44.993 45.100 -0.018 0.000 0.632 53 G HN 0.605 nan 8.290 nan 0.000 0.529 54 E N 0.614 120.791 120.200 -0.037 0.000 3.303 54 E HA 0.252 4.602 4.350 0.000 0.000 0.215 54 E C -1.710 174.846 176.600 -0.073 0.000 1.181 54 E CA -1.446 54.925 56.400 -0.049 0.000 0.998 54 E CB 1.661 31.335 29.700 -0.043 0.000 1.312 54 E HN 0.295 nan 8.360 nan 0.000 0.412 55 P HA -0.116 nan 4.420 nan 0.000 0.225 55 P C 0.694 177.923 177.300 -0.118 0.000 1.156 55 P CA 0.704 63.745 63.100 -0.097 0.000 0.787 55 P CB 0.335 31.993 31.700 -0.071 0.000 0.802 56 S N -0.134 115.507 115.700 -0.097 0.000 2.669 56 S HA 0.407 4.878 4.470 0.000 0.000 0.270 56 S C 0.483 175.013 174.600 -0.117 0.000 1.225 56 S CA -0.255 57.886 58.200 -0.098 0.000 0.991 56 S CB 0.553 63.710 63.200 -0.072 0.000 0.987 56 S HN 0.200 nan 8.310 nan 0.000 0.552 60 D N 0.213 120.570 120.400 -0.070 0.000 2.359 60 D HA 0.429 5.069 4.640 0.000 0.000 0.230 60 D C 0.699 176.949 176.300 -0.083 0.000 1.118 60 D CA 0.109 54.065 54.000 -0.073 0.000 0.844 60 D CB 1.070 41.816 40.800 -0.089 0.000 1.059 60 D HN 0.690 nan 8.370 nan 0.000 0.493 61 G N 3.536 112.298 108.800 -0.063 0.000 3.088 61 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 61 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 61 G C 1.106 175.974 174.900 -0.052 0.000 1.159 61 G CA -0.194 44.871 45.100 -0.057 0.000 0.760 61 G HN 0.485 nan 8.290 nan 0.000 0.550 62 N N 0.118 118.786 118.700 -0.054 0.000 2.591 62 N HA 0.155 4.895 4.740 0.000 0.000 0.200 62 N C 1.728 177.200 175.510 -0.065 0.000 1.040 62 N CA 1.712 54.748 53.050 -0.024 0.000 0.911 62 N CB 0.539 39.031 38.487 0.008 0.000 1.259 62 N HN 0.300 nan 8.380 nan 0.000 0.438 63 G N 0.217 108.931 108.800 -0.144 0.000 2.481 63 G HA2 -0.222 3.738 3.960 0.000 0.000 0.200 63 G HA3 -0.222 3.738 3.960 0.000 0.000 0.200 63 G C 0.954 175.820 174.900 -0.058 0.000 1.012 63 G CA 0.428 45.289 45.100 -0.399 0.000 0.676 63 G HN 0.518 nan 8.290 nan 0.000 0.488 64 H N 1.349 120.418 119.070 -0.002 0.000 2.290 64 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 64 H C 2.738 178.102 175.328 0.061 0.000 1.087 64 H CA 2.884 58.965 56.048 0.054 0.000 1.291 64 H CB -0.587 29.191 29.762 0.027 0.000 1.369 64 H HN 0.441 nan 8.280 nan 0.000 0.492 65 G N -0.699 108.186 108.800 0.141 0.000 2.422 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 65 G C 1.794 176.692 174.900 -0.004 0.000 1.146 65 G CA 1.219 46.362 45.100 0.073 0.000 0.769 65 G HN 0.421 nan 8.290 nan 0.000 0.547 66 T N -0.159 114.375 114.554 -0.033 0.000 2.746 66 T HA -0.139 4.211 4.350 0.000 0.000 0.267 66 T C 2.036 176.706 174.700 -0.050 0.000 1.039 66 T CA 1.266 63.324 62.100 -0.072 0.000 1.142 66 T CB -0.410 68.380 68.868 -0.130 0.000 0.866 66 T HN 0.394 nan 8.240 nan 0.000 0.444 67 H N 0.785 119.808 119.070 -0.078 0.000 2.321 67 H HA -0.050 4.506 4.556 0.000 0.000 0.300 67 H C 2.254 177.521 175.328 -0.101 0.000 1.087 67 H CA 1.480 57.501 56.048 -0.046 0.000 1.319 67 H CB -0.362 29.415 29.762 0.025 0.000 1.379 67 H HN 0.166 nan 8.280 nan 0.000 0.501 68 V N 1.341 121.258 119.914 0.004 0.000 2.287 68 V HA -0.276 3.844 4.120 0.000 0.000 0.248 68 V C 3.078 179.129 176.094 -0.071 0.000 1.053 68 V CA 1.660 63.934 62.300 -0.043 0.000 1.027 68 V CB -1.270 30.520 31.823 -0.056 0.000 0.646 68 V HN 0.567 nan 8.190 nan 0.000 0.447 69 A N 0.554 123.336 122.820 -0.063 0.000 1.940 69 A HA -0.138 4.182 4.320 0.000 0.000 0.219 69 A C 2.407 179.927 177.584 -0.108 0.000 1.176 69 A CA 2.053 54.050 52.037 -0.067 0.000 0.631 69 A CB -1.209 17.757 19.000 -0.057 0.000 0.814 69 A HN 0.553 nan 8.150 nan 0.000 0.446 70 G N -1.427 107.276 108.800 -0.161 0.000 2.408 70 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 70 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 70 G C 1.532 176.315 174.900 -0.194 0.000 1.150 70 G CA 1.563 46.551 45.100 -0.187 0.000 0.776 70 G HN 0.436 nan 8.290 nan 0.000 0.542 71 T N 1.314 115.722 114.554 -0.243 0.000 2.821 71 T HA -0.014 4.336 4.350 0.000 0.000 0.267 71 T C 2.380 176.932 174.700 -0.245 0.000 1.046 71 T CA 0.855 62.774 62.100 -0.301 0.000 1.139 71 T CB -0.108 68.537 68.868 -0.372 0.000 0.871 71 T HN 0.272 nan 8.240 nan 0.000 0.454 72 I N 0.856 121.333 120.570 -0.155 0.000 2.163 72 I HA -0.062 4.108 4.170 0.000 0.000 0.240 72 I C 2.060 178.140 176.117 -0.060 0.000 1.081 72 I CA 1.318 62.567 61.300 -0.086 0.000 1.353 72 I CB -0.130 37.851 38.000 -0.032 0.000 1.054 72 I HN 0.179 nan 8.210 nan 0.000 0.407 73 A N 0.112 122.894 122.820 -0.065 0.000 2.569 73 A HA 0.651 4.971 4.320 0.000 0.000 0.284 73 A C 0.506 178.056 177.584 -0.056 0.000 0.948 73 A CA -0.218 51.790 52.037 -0.048 0.000 1.007 73 A CB -0.247 18.736 19.000 -0.029 0.000 1.232 73 A HN 0.175 nan 8.150 nan 0.000 0.530 74 A N 0.704 123.483 122.820 -0.069 0.000 2.546 74 A HA 0.445 4.765 4.320 0.000 0.000 0.243 74 A C 0.438 178.002 177.584 -0.035 0.000 1.063 74 A CA 0.198 52.204 52.037 -0.052 0.000 0.757 74 A CB -0.328 18.641 19.000 -0.052 0.000 0.991 74 A HN 0.624 nan 8.150 nan 0.000 0.503 75 L N 2.542 123.755 121.223 -0.015 0.000 2.485 75 L HA -0.003 4.337 4.340 0.000 0.000 0.275 75 L C 1.188 178.044 176.870 -0.024 0.000 1.207 75 L CA 0.123 54.950 54.840 -0.020 0.000 0.855 75 L CB 0.157 42.217 42.059 0.002 0.000 1.114 75 L HN 0.855 nan 8.230 nan 0.000 0.485 76 N N 3.752 122.422 118.700 -0.048 0.000 2.415 76 N HA 0.156 4.896 4.740 0.000 0.000 0.246 76 N C -0.742 174.752 175.510 -0.026 0.000 1.078 76 N CA -0.168 52.854 53.050 -0.046 0.000 0.942 76 N CB 0.293 38.728 38.487 -0.086 0.000 1.140 76 N HN 0.807 nan 8.380 nan 0.000 0.501 77 N N 0.243 118.936 118.700 -0.011 0.000 3.635 77 N HA 0.150 4.890 4.740 0.000 0.000 0.347 77 N C -0.892 174.618 175.510 -0.000 0.000 1.596 77 N CA -0.755 52.294 53.050 -0.002 0.000 0.778 77 N CB 0.619 39.111 38.487 0.008 0.000 2.436 77 N HN 0.045 nan 8.380 nan 0.000 0.569 78 S N -0.169 115.534 115.700 0.004 0.000 2.602 78 S HA 0.337 4.807 4.470 0.000 0.000 0.240 78 S C 0.254 174.854 174.600 -0.000 0.000 0.992 78 S CA -0.522 57.678 58.200 0.001 0.000 0.971 78 S CB -0.921 62.280 63.200 0.002 0.000 0.855 78 S HN 0.452 nan 8.310 nan 0.000 0.481 79 I N -3.701 116.874 120.570 0.008 0.000 3.042 79 I HA 0.910 5.080 4.170 0.000 0.000 0.310 79 I C 0.822 176.922 176.117 -0.030 0.000 1.117 79 I CA -0.705 60.600 61.300 0.008 0.000 1.003 79 I CB 0.894 38.936 38.000 0.069 0.000 1.228 79 I HN 0.197 nan 8.210 nan 0.000 0.443 80 G N 2.154 110.858 108.800 -0.159 0.000 2.629 80 G HA2 -0.203 3.757 3.960 0.000 0.000 0.313 80 G HA3 -0.203 3.757 3.960 0.000 0.000 0.313 80 G C 0.255 174.951 174.900 -0.340 0.000 1.217 80 G CA 1.664 46.456 45.100 -0.513 0.000 0.994 80 G HN 1.760 nan 8.290 nan 0.000 0.549 81 V N -2.904 116.920 119.914 -0.150 0.000 3.624 81 V HA 0.949 5.069 4.120 0.000 0.000 0.297 81 V C -0.249 175.823 176.094 -0.037 0.000 1.319 81 V CA -0.075 62.170 62.300 -0.092 0.000 0.990 81 V CB 1.450 33.231 31.823 -0.070 0.000 1.247 81 V HN 1.859 nan 8.190 nan 0.000 0.476 82 L N 0.445 121.649 121.223 -0.032 0.000 2.493 82 L HA 0.897 5.237 4.340 0.000 0.000 0.265 82 L C 0.017 176.874 176.870 -0.022 0.000 0.954 82 L CA 0.442 55.274 54.840 -0.013 0.000 0.844 82 L CB 1.390 43.463 42.059 0.022 0.000 1.302 82 L HN 1.135 nan 8.230 nan 0.000 0.405 83 G N 2.470 111.254 108.800 -0.028 0.000 2.528 83 G HA2 0.451 4.411 3.960 0.000 0.000 0.289 83 G HA3 0.451 4.411 3.960 0.000 0.000 0.289 83 G C 0.713 175.637 174.900 0.040 0.000 1.192 83 G CA -0.179 44.895 45.100 -0.043 0.000 0.921 83 G HN 0.574 nan 8.290 nan 0.000 0.512 84 V N 0.740 120.658 119.914 0.007 0.000 2.407 84 V HA -0.009 4.111 4.120 0.000 0.000 0.248 84 V C 1.947 178.167 176.094 0.210 0.000 1.055 84 V CA 2.262 64.618 62.300 0.092 0.000 1.049 84 V CB -0.495 31.337 31.823 0.016 0.000 0.662 84 V HN 0.849 nan 8.190 nan 0.000 0.455 85 A N -0.529 122.339 122.820 0.080 0.000 3.105 85 A HA 0.605 4.925 4.320 0.000 0.000 0.336 85 A C -1.808 175.758 177.584 -0.030 0.000 1.042 85 A CA -0.942 51.120 52.037 0.042 0.000 0.851 85 A CB 0.485 19.511 19.000 0.043 0.000 1.068 85 A HN 0.309 nan 8.150 nan 0.000 0.477 86 P HA -0.049 nan 4.420 nan 0.000 0.225 86 P C 1.006 178.257 177.300 -0.082 0.000 1.148 86 P CA 1.260 64.295 63.100 -0.109 0.000 0.779 86 P CB 0.392 31.983 31.700 -0.180 0.000 0.780 87 S N -1.349 114.306 115.700 -0.075 0.000 2.572 87 S HA 0.373 4.843 4.470 0.000 0.000 0.228 87 S C 0.883 175.476 174.600 -0.011 0.000 0.963 87 S CA -0.398 57.775 58.200 -0.044 0.000 0.939 87 S CB -0.256 62.916 63.200 -0.048 0.000 0.804 87 S HN 0.132 nan 8.310 nan 0.000 0.480 88 A N 2.175 124.996 122.820 0.001 0.000 2.483 88 A HA 0.212 4.532 4.320 0.000 0.000 0.238 88 A C 0.190 177.799 177.584 0.041 0.000 1.070 88 A CA -0.094 51.967 52.037 0.039 0.000 0.770 88 A CB 0.158 19.188 19.000 0.050 0.000 1.008 88 A HN 0.456 nan 8.150 nan 0.000 0.497 89 E N 1.793 122.049 120.200 0.092 0.000 2.105 89 E HA 0.304 4.654 4.350 0.000 0.000 0.285 89 E C -1.024 175.632 176.600 0.092 0.000 1.055 89 E CA -0.130 56.314 56.400 0.072 0.000 0.843 89 E CB 0.828 30.632 29.700 0.173 0.000 1.067 89 E HN 0.506 nan 8.360 nan 0.000 0.398 90 L N 4.242 125.420 121.223 -0.074 0.000 2.276 90 L HA 0.291 4.632 4.340 0.000 0.000 0.286 90 L C -0.865 175.862 176.870 -0.239 0.000 1.061 90 L CA -0.527 54.287 54.840 -0.044 0.000 0.807 90 L CB 0.263 42.286 42.059 -0.059 0.000 1.177 90 L HN 0.525 nan 8.230 nan 0.000 0.429 91 Y N 1.848 122.198 120.300 0.084 0.000 2.341 91 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 91 Y C 0.404 176.301 175.900 -0.005 0.000 0.965 91 Y CA -0.827 57.321 58.100 0.081 0.000 1.108 91 Y CB 1.851 40.454 38.460 0.238 0.000 1.180 91 Y HN 0.561 nan 8.280 nan 0.000 0.458 92 A N 3.478 126.319 122.820 0.035 0.000 2.343 92 A HA 0.590 4.910 4.320 0.000 0.000 0.305 92 A C -0.886 176.607 177.584 -0.152 0.000 1.308 92 A CA -0.487 51.523 52.037 -0.046 0.000 0.949 92 A CB -0.359 18.598 19.000 -0.072 0.000 1.148 92 A HN 0.543 nan 8.150 nan 0.000 0.545 93 V N 4.353 124.196 119.914 -0.119 0.000 2.275 93 V HA 0.211 4.331 4.120 0.000 0.000 0.272 93 V C 0.404 176.461 176.094 -0.062 0.000 1.028 93 V CA -0.598 61.592 62.300 -0.183 0.000 0.810 93 V CB 0.908 32.661 31.823 -0.117 0.000 1.043 93 V HN 0.871 nan 8.190 nan 0.000 0.453 94 K N 3.698 124.033 120.400 -0.109 0.000 2.310 94 K HA 0.316 4.636 4.320 0.000 0.000 0.290 94 K C 0.637 177.252 176.600 0.025 0.000 1.077 94 K CA -0.073 56.183 56.287 -0.053 0.000 0.922 94 K CB 1.046 33.486 32.500 -0.099 0.000 1.057 94 K HN 0.631 nan 8.250 nan 0.000 0.479 95 V N 2.481 122.433 119.914 0.063 0.000 3.502 95 V HA 0.289 4.410 4.120 0.000 0.000 0.288 95 V C -0.075 176.052 176.094 0.055 0.000 1.461 95 V CA -0.362 61.998 62.300 0.100 0.000 1.029 95 V CB -0.127 31.760 31.823 0.107 0.000 0.843 95 V HN 0.459 nan 8.190 nan 0.000 0.438 96 L N 1.683 122.923 121.223 0.028 0.000 2.346 96 L HA 0.890 5.230 4.340 0.000 0.000 0.274 96 L C 0.888 177.755 176.870 -0.006 0.000 1.007 96 L CA -0.389 54.455 54.840 0.005 0.000 0.818 96 L CB 1.504 43.554 42.059 -0.015 0.000 1.284 96 L HN 0.201 nan 8.230 nan 0.000 0.424 97 G N 0.417 109.211 108.800 -0.010 0.000 2.651 97 G HA2 0.359 4.319 3.960 0.000 0.000 0.260 97 G HA3 0.359 4.319 3.960 0.000 0.000 0.260 97 G C 0.997 175.884 174.900 -0.022 0.000 1.216 97 G CA 0.140 45.230 45.100 -0.016 0.000 0.913 97 G HN 0.856 nan 8.290 nan 0.000 0.535 98 A N 0.083 122.890 122.820 -0.022 0.000 1.958 98 A HA -0.169 4.151 4.320 0.000 0.000 0.221 98 A C 2.676 180.248 177.584 -0.019 0.000 1.178 98 A CA 2.962 54.986 52.037 -0.022 0.000 0.642 98 A CB -0.921 18.066 19.000 -0.022 0.000 0.816 98 A HN 1.426 nan 8.150 nan 0.000 0.453 99 S N -1.718 113.971 115.700 -0.019 0.000 2.465 99 S HA 0.207 4.677 4.470 0.000 0.000 0.241 99 S C 1.632 176.213 174.600 -0.031 0.000 1.000 99 S CA 1.426 59.614 58.200 -0.019 0.000 0.964 99 S CB -0.741 62.450 63.200 -0.016 0.000 0.763 99 S HN 2.113 nan 8.310 nan 0.000 0.512 100 G N 0.447 109.222 108.800 -0.042 0.000 2.157 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 100 G C 0.050 174.906 174.900 -0.074 0.000 0.982 100 G CA 0.174 45.227 45.100 -0.078 0.000 0.650 100 G HN 1.538 nan 8.290 nan 0.000 0.527 101 S N -0.954 114.721 115.700 -0.041 0.000 2.568 101 S HA 0.921 5.391 4.470 0.000 0.000 0.293 101 S C -0.036 174.558 174.600 -0.010 0.000 1.089 101 S CA 0.015 58.199 58.200 -0.027 0.000 0.945 101 S CB 2.774 65.963 63.200 -0.020 0.000 1.077 101 S HN 1.764 nan 8.310 nan 0.000 0.485 102 G N 0.575 109.376 108.800 0.000 0.000 2.660 102 G HA2 0.630 4.590 3.960 0.000 0.000 0.294 102 G HA3 0.630 4.590 3.960 0.000 0.000 0.294 102 G C -0.594 174.317 174.900 0.019 0.000 1.369 102 G CA -0.673 44.436 45.100 0.015 0.000 0.912 102 G HN 1.137 nan 8.290 nan 0.000 0.479 103 S N -0.284 115.431 115.700 0.024 0.000 2.652 103 S HA 0.383 4.853 4.470 0.000 0.000 0.270 103 S C 1.464 176.078 174.600 0.023 0.000 1.243 103 S CA -0.331 57.882 58.200 0.021 0.000 0.999 103 S CB 1.522 64.734 63.200 0.019 0.000 0.973 103 S HN 0.567 nan 8.310 nan 0.000 0.544 104 V N 1.857 121.782 119.914 0.018 0.000 2.317 104 V HA -0.246 3.874 4.120 0.000 0.000 0.251 104 V C 3.018 179.115 176.094 0.004 0.000 1.065 104 V CA 2.647 64.956 62.300 0.015 0.000 1.049 104 V CB -1.634 30.191 31.823 0.004 0.000 0.651 104 V HN 1.079 nan 8.190 nan 0.000 0.450 105 S N 0.803 116.505 115.700 0.003 0.000 2.355 105 S HA -0.210 4.260 4.470 0.000 0.000 0.222 105 S C 2.189 176.786 174.600 -0.005 0.000 1.031 105 S CA 1.678 59.875 58.200 -0.005 0.000 0.993 105 S CB -0.809 62.395 63.200 0.005 0.000 0.859 105 S HN 0.757 nan 8.310 nan 0.000 0.453 106 S N 2.748 118.465 115.700 0.030 0.000 2.359 106 S HA -0.059 4.411 4.470 0.000 0.000 0.224 106 S C 1.935 176.554 174.600 0.031 0.000 1.035 106 S CA 1.350 59.593 58.200 0.070 0.000 1.018 106 S CB -1.087 62.169 63.200 0.093 0.000 0.876 106 S HN 0.568 nan 8.310 nan 0.000 0.448 107 I N 2.332 122.917 120.570 0.025 0.000 2.315 107 I HA -0.085 4.085 4.170 0.000 0.000 0.248 107 I C 3.021 179.128 176.117 -0.017 0.000 1.117 107 I CA 1.085 62.400 61.300 0.026 0.000 1.404 107 I CB -0.572 37.456 38.000 0.046 0.000 1.071 107 I HN 0.440 nan 8.210 nan 0.000 0.419 108 A N 0.148 122.944 122.820 -0.041 0.000 1.929 108 A HA -0.198 4.122 4.320 0.000 0.000 0.216 108 A C 2.255 179.753 177.584 -0.144 0.000 1.176 108 A CA 1.220 53.218 52.037 -0.064 0.000 0.628 108 A CB -0.481 18.486 19.000 -0.054 0.000 0.816 108 A HN 0.439 nan 8.150 nan 0.000 0.444 109 Q N -0.620 119.034 119.800 -0.244 0.000 2.167 109 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 109 Q C 2.107 177.652 176.000 -0.758 0.000 0.970 109 Q CA 0.994 56.478 55.803 -0.532 0.000 0.855 109 Q CB -0.351 27.951 28.738 -0.727 0.000 0.911 109 Q HN 0.682 nan 8.270 nan 0.000 0.438 110 G N 0.844 109.379 108.800 -0.443 0.000 2.408 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 110 G C 1.367 176.302 174.900 0.059 0.000 1.150 110 G CA 0.416 45.457 45.100 -0.097 0.000 0.776 110 G HN 0.170 nan 8.290 nan 0.000 0.542 111 L N 0.220 121.447 121.223 0.006 0.000 2.109 111 L HA 0.020 4.360 4.340 0.000 0.000 0.207 111 L C 2.733 179.614 176.870 0.018 0.000 1.086 111 L CA 1.430 56.294 54.840 0.039 0.000 0.760 111 L CB -0.266 41.804 42.059 0.019 0.000 0.910 111 L HN 0.397 nan 8.230 nan 0.000 0.437 112 E N -0.201 119.975 120.200 -0.040 0.000 2.072 112 E HA -0.295 4.055 4.350 0.000 0.000 0.191 112 E C 2.148 178.738 176.600 -0.017 0.000 0.985 112 E CA 1.339 57.706 56.400 -0.054 0.000 0.801 112 E CB -0.313 29.330 29.700 -0.094 0.000 0.750 112 E HN 0.457 nan 8.360 nan 0.000 0.452 113 W N 1.279 122.489 121.300 -0.150 0.000 2.321 113 W HA -0.241 4.419 4.660 0.000 0.000 0.306 113 W C 2.306 178.803 176.519 -0.036 0.000 1.217 113 W CA 2.706 60.032 57.345 -0.032 0.000 1.257 113 W CB -0.395 29.142 29.460 0.129 0.000 1.145 113 W HN 0.237 nan 8.180 nan 0.000 0.509 114 A N 0.365 123.313 122.820 0.214 0.000 1.898 114 A HA -0.036 4.284 4.320 0.000 0.000 0.216 114 A C 2.207 179.686 177.584 -0.174 0.000 1.181 114 A CA 1.942 54.010 52.037 0.052 0.000 0.620 114 A CB -1.681 17.414 19.000 0.158 0.000 0.819 114 A HN 0.423 nan 8.150 nan 0.000 0.442 115 G N -0.046 108.681 108.800 -0.122 0.000 2.421 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 115 G C 1.364 176.135 174.900 -0.214 0.000 1.171 115 G CA 1.079 46.094 45.100 -0.142 0.000 0.775 115 G HN 0.709 nan 8.290 nan 0.000 0.543 116 N N 0.440 118.980 118.700 -0.268 0.000 2.512 116 N HA -0.009 4.731 4.740 0.000 0.000 0.183 116 N C 1.156 176.411 175.510 -0.425 0.000 1.073 116 N CA 0.270 53.141 53.050 -0.300 0.000 0.911 116 N CB 0.075 38.395 38.487 -0.278 0.000 0.964 116 N HN 0.249 nan 8.380 nan 0.000 0.447 117 N N -0.173 118.157 118.700 -0.617 0.000 2.177 117 N HA 0.069 4.809 4.740 0.000 0.000 0.218 117 N C 0.399 175.586 175.510 -0.539 0.000 1.182 117 N CA 0.177 52.798 53.050 -0.716 0.000 0.882 117 N CB 1.265 38.931 38.487 -1.367 0.000 1.052 117 N HN 0.139 nan 8.380 nan 0.000 0.519 118 G N 2.043 110.595 108.800 -0.413 0.000 2.249 118 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 118 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 118 G C 0.375 174.963 174.900 -0.520 0.000 1.036 118 G CA 0.033 44.909 45.100 -0.373 0.000 0.824 118 G HN 0.139 nan 8.290 nan 0.000 0.504 119 M N -0.481 118.857 119.600 -0.437 0.000 2.248 119 M HA 0.112 4.592 4.480 0.000 0.000 0.343 119 M C 1.434 177.542 176.300 -0.321 0.000 1.243 119 M CA 0.897 55.993 55.300 -0.339 0.000 1.025 119 M CB -0.268 32.252 32.600 -0.132 0.000 1.759 119 M HN 0.391 nan 8.290 nan 0.000 0.452 120 H N 0.486 119.565 119.070 0.015 0.000 2.520 120 H HA 0.287 4.843 4.556 0.000 0.000 0.279 120 H C -0.116 175.247 175.328 0.058 0.000 0.990 120 H CA 0.179 56.249 56.048 0.037 0.000 1.288 120 H CB 0.625 30.415 29.762 0.046 0.000 1.446 120 H HN 0.376 nan 8.280 nan 0.000 0.538 121 V N 0.473 120.479 119.914 0.153 0.000 2.808 121 V HA 0.662 4.782 4.120 0.000 0.000 0.308 121 V C -0.878 175.290 176.094 0.122 0.000 1.099 121 V CA -1.049 61.333 62.300 0.136 0.000 0.920 121 V CB 1.925 33.834 31.823 0.143 0.000 1.014 121 V HN 0.272 nan 8.190 nan 0.000 0.425 122 A N 3.247 126.134 122.820 0.113 0.000 2.330 122 A HA 0.765 5.085 4.320 0.000 0.000 0.313 122 A C -0.580 177.072 177.584 0.113 0.000 1.124 122 A CA -0.598 51.511 52.037 0.120 0.000 0.774 122 A CB 0.839 19.910 19.000 0.118 0.000 1.198 122 A HN 0.883 nan 8.150 nan 0.000 0.465 123 N N 1.613 120.382 118.700 0.114 0.000 2.422 123 N HA 0.559 5.300 4.740 0.000 0.000 0.266 123 N C -1.400 174.176 175.510 0.109 0.000 1.007 123 N CA -0.285 52.828 53.050 0.105 0.000 0.941 123 N CB 0.656 39.199 38.487 0.094 0.000 1.115 123 N HN 0.400 nan 8.380 nan 0.000 0.492 124 L N 2.923 124.212 121.223 0.110 0.000 2.433 124 L HA 0.325 4.665 4.340 0.000 0.000 0.256 124 L C -0.280 176.663 176.870 0.121 0.000 1.063 124 L CA -0.141 54.767 54.840 0.113 0.000 0.922 124 L CB 1.200 43.323 42.059 0.107 0.000 1.238 124 L HN 0.527 nan 8.230 nan 0.000 0.466 125 S N 4.427 120.218 115.700 0.150 0.000 4.087 125 S HA 0.629 5.099 4.470 0.000 0.000 0.213 125 S C -0.315 174.397 174.600 0.187 0.000 1.415 125 S CA -0.378 57.935 58.200 0.190 0.000 0.893 125 S CB -0.650 62.694 63.200 0.240 0.000 1.529 125 S HN 0.422 nan 8.310 nan 0.000 0.457 126 L N -1.807 119.480 121.223 0.106 0.000 2.794 126 L HA 1.036 5.376 4.340 0.000 0.000 0.261 126 L C -0.445 176.456 176.870 0.052 0.000 0.989 126 L CA -0.596 54.274 54.840 0.050 0.000 0.900 126 L CB 0.900 42.983 42.059 0.041 0.000 1.473 126 L HN 0.288 nan 8.230 nan 0.000 0.414 127 G N -0.271 108.550 108.800 0.034 0.000 2.327 127 G HA2 0.722 4.682 3.960 0.000 0.000 0.291 127 G HA3 0.722 4.682 3.960 0.000 0.000 0.291 127 G C -1.297 173.626 174.900 0.039 0.000 1.290 127 G CA 0.242 45.371 45.100 0.047 0.000 0.857 127 G HN 2.219 nan 8.290 nan 0.000 0.520 128 S N -1.771 113.963 115.700 0.058 0.000 2.656 128 S HA 0.662 5.132 4.470 0.000 0.000 0.265 128 S C -3.003 171.655 174.600 0.098 0.000 1.110 128 S CA -0.272 57.960 58.200 0.054 0.000 0.821 128 S CB 1.569 64.799 63.200 0.049 0.000 1.099 128 S HN 0.493 nan 8.310 nan 0.000 0.471 129 P HA 0.220 nan 4.420 nan 0.000 0.247 129 P C -0.271 177.178 177.300 0.249 0.000 1.225 129 P CA 0.213 63.400 63.100 0.144 0.000 0.768 129 P CB -0.298 31.441 31.700 0.065 0.000 1.020 130 S N 2.698 118.500 115.700 0.171 0.000 2.400 130 S HA 0.262 4.732 4.470 0.000 0.000 0.295 130 S C -2.006 172.498 174.600 -0.160 0.000 1.113 130 S CA -0.965 57.255 58.200 0.033 0.000 1.064 130 S CB -0.091 63.119 63.200 0.017 0.000 0.990 130 S HN 0.164 nan 8.310 nan 0.000 0.502 131 P HA 0.250 nan 4.420 nan 0.000 0.274 131 P C -0.652 176.498 177.300 -0.250 0.000 1.237 131 P CA -0.387 62.265 63.100 -0.747 0.000 0.793 131 P CB 0.946 32.267 31.700 -0.630 0.000 0.977 132 S N 0.131 115.774 115.700 -0.096 0.000 2.652 132 S HA 0.479 4.949 4.470 0.000 0.000 0.273 132 S C 0.769 175.332 174.600 -0.062 0.000 1.172 132 S CA -0.114 58.062 58.200 -0.039 0.000 1.009 132 S CB 0.623 63.816 63.200 -0.013 0.000 1.094 132 S HN 0.457 nan 8.310 nan 0.000 0.471 133 A N 3.817 126.584 122.820 -0.088 0.000 1.972 133 A HA 0.032 4.352 4.320 0.000 0.000 0.219 133 A C 1.975 179.468 177.584 -0.151 0.000 1.169 133 A CA 2.342 54.295 52.037 -0.139 0.000 0.635 133 A CB -1.244 17.703 19.000 -0.088 0.000 0.810 133 A HN 0.837 nan 8.150 nan 0.000 0.446 134 T N -0.003 114.492 114.554 -0.097 0.000 2.777 134 T HA -0.115 4.235 4.350 0.000 0.000 0.266 134 T C 1.804 176.451 174.700 -0.089 0.000 1.040 134 T CA 1.475 63.527 62.100 -0.080 0.000 1.141 134 T CB -0.293 68.545 68.868 -0.051 0.000 0.868 134 T HN 0.319 nan 8.240 nan 0.000 0.444 135 L N 1.377 122.556 121.223 -0.074 0.000 2.056 135 L HA 0.076 4.416 4.340 0.000 0.000 0.207 135 L C 2.413 179.190 176.870 -0.155 0.000 1.078 135 L CA 1.766 56.584 54.840 -0.036 0.000 0.749 135 L CB -0.697 41.413 42.059 0.084 0.000 0.901 135 L HN 0.217 nan 8.230 nan 0.000 0.433 136 E N -1.074 118.852 120.200 -0.457 0.000 2.085 136 E HA -0.258 4.092 4.350 0.000 0.000 0.194 136 E C 2.022 178.423 176.600 -0.331 0.000 0.994 136 E CA 1.233 57.180 56.400 -0.754 0.000 0.801 136 E CB -0.010 28.933 29.700 -1.262 0.000 0.743 136 E HN 0.581 nan 8.360 nan 0.000 0.453 137 Q N -0.195 119.467 119.800 -0.230 0.000 2.096 137 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 137 Q C 2.112 178.054 176.000 -0.096 0.000 0.982 137 Q CA 1.433 57.154 55.803 -0.136 0.000 0.850 137 Q CB -0.323 28.352 28.738 -0.106 0.000 0.901 137 Q HN 0.341 nan 8.270 nan 0.000 0.422 138 A N 0.257 123.026 122.820 -0.086 0.000 1.902 138 A HA -0.113 4.207 4.320 0.000 0.000 0.217 138 A C 2.422 179.987 177.584 -0.032 0.000 1.181 138 A CA 1.388 53.393 52.037 -0.053 0.000 0.623 138 A CB -0.609 18.366 19.000 -0.042 0.000 0.818 138 A HN 0.212 nan 8.150 nan 0.000 0.443 139 V N 0.977 120.874 119.914 -0.027 0.000 2.407 139 V HA -0.252 3.868 4.120 0.000 0.000 0.248 139 V C 2.254 178.346 176.094 -0.002 0.000 1.055 139 V CA 2.157 64.464 62.300 0.011 0.000 1.049 139 V CB -0.945 30.911 31.823 0.054 0.000 0.662 139 V HN 0.548 nan 8.190 nan 0.000 0.455 140 N N -0.305 118.373 118.700 -0.036 0.000 2.216 140 N HA -0.112 4.628 4.740 0.000 0.000 0.183 140 N C 2.143 177.638 175.510 -0.024 0.000 1.017 140 N CA 1.642 54.674 53.050 -0.030 0.000 0.861 140 N CB -0.421 38.034 38.487 -0.053 0.000 0.986 140 N HN 0.428 nan 8.380 nan 0.000 0.428 141 S N 0.416 116.097 115.700 -0.032 0.000 2.355 141 S HA 0.000 4.470 4.470 0.000 0.000 0.222 141 S C 1.983 176.569 174.600 -0.024 0.000 1.031 141 S CA 1.231 59.413 58.200 -0.031 0.000 0.993 141 S CB -0.300 62.876 63.200 -0.040 0.000 0.859 141 S HN 0.359 nan 8.310 nan 0.000 0.453 142 A N 0.634 123.444 122.820 -0.017 0.000 1.883 142 A HA -0.090 4.230 4.320 0.000 0.000 0.217 142 A C 2.371 179.955 177.584 0.000 0.000 1.186 142 A CA 2.390 54.422 52.037 -0.009 0.000 0.624 142 A CB -1.661 17.345 19.000 0.009 0.000 0.822 142 A HN 0.594 nan 8.150 nan 0.000 0.444 143 T N 0.204 114.765 114.554 0.010 0.000 2.759 143 T HA -0.112 4.238 4.350 0.000 0.000 0.269 143 T C 2.117 176.822 174.700 0.009 0.000 1.042 143 T CA 1.731 63.842 62.100 0.019 0.000 1.140 143 T CB -0.316 68.566 68.868 0.024 0.000 0.864 143 T HN 0.485 nan 8.240 nan 0.000 0.455 144 S N 0.695 116.394 115.700 -0.002 0.000 2.447 144 S HA 0.042 4.512 4.470 0.000 0.000 0.233 144 S C 1.710 176.305 174.600 -0.010 0.000 1.006 144 S CA 0.569 58.765 58.200 -0.006 0.000 0.957 144 S CB -0.044 63.148 63.200 -0.014 0.000 0.773 144 S HN 0.374 nan 8.310 nan 0.000 0.507 145 R N 0.281 120.772 120.500 -0.015 0.000 2.466 145 R HA 0.230 4.570 4.340 0.000 0.000 0.279 145 R C 1.206 177.493 176.300 -0.020 0.000 0.976 145 R CA 0.522 56.606 56.100 -0.026 0.000 1.081 145 R CB 0.276 30.548 30.300 -0.046 0.000 1.215 145 R HN 0.463 nan 8.270 nan 0.000 0.546 146 G N 0.701 109.503 108.800 0.004 0.000 2.175 146 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 146 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 146 G C 0.204 175.129 174.900 0.043 0.000 0.982 146 G CA -0.038 45.080 45.100 0.030 0.000 0.641 146 G HN 0.135 nan 8.290 nan 0.000 0.527 147 V N 1.685 121.612 119.914 0.022 0.000 2.488 147 V HA 0.526 4.646 4.120 0.000 0.000 0.277 147 V C 0.777 176.910 176.094 0.065 0.000 1.046 147 V CA -0.468 61.855 62.300 0.037 0.000 0.986 147 V CB 1.529 33.364 31.823 0.019 0.000 0.989 147 V HN 0.437 nan 8.190 nan 0.000 0.475 148 L N 7.465 128.742 121.223 0.090 0.000 2.325 148 L HA 0.386 4.726 4.340 0.000 0.000 0.284 148 L C -0.102 176.824 176.870 0.093 0.000 1.089 148 L CA 0.516 55.413 54.840 0.094 0.000 0.836 148 L CB 0.963 43.088 42.059 0.111 0.000 1.184 148 L HN 0.454 nan 8.230 nan 0.000 0.444 149 V N 6.442 126.408 119.914 0.086 0.000 2.406 149 V HA 0.435 4.555 4.120 0.000 0.000 0.272 149 V C -0.146 176.005 176.094 0.095 0.000 1.043 149 V CA -0.484 61.870 62.300 0.091 0.000 0.915 149 V CB 1.471 33.347 31.823 0.090 0.000 0.988 149 V HN 0.524 nan 8.190 nan 0.000 0.466 150 V N 4.337 124.309 119.914 0.098 0.000 2.531 150 V HA 0.911 5.031 4.120 0.000 0.000 0.301 150 V C 0.099 176.251 176.094 0.097 0.000 1.034 150 V CA -0.380 61.977 62.300 0.095 0.000 0.865 150 V CB 1.567 33.447 31.823 0.097 0.000 0.995 150 V HN 1.005 nan 8.190 nan 0.000 0.424 151 A N 3.399 126.274 122.820 0.091 0.000 2.539 151 A HA 0.966 5.286 4.320 0.000 0.000 0.296 151 A C -0.231 177.402 177.584 0.082 0.000 1.073 151 A CA -0.341 51.750 52.037 0.090 0.000 0.700 151 A CB 1.724 20.777 19.000 0.088 0.000 1.296 151 A HN 1.442 nan 8.150 nan 0.000 0.405 152 A N 0.693 123.565 122.820 0.086 0.000 2.401 152 A HA 0.497 4.817 4.320 0.000 0.000 0.259 152 A C 1.393 179.012 177.584 0.059 0.000 1.103 152 A CA 0.356 52.447 52.037 0.089 0.000 0.789 152 A CB -0.034 19.030 19.000 0.107 0.000 1.035 152 A HN 2.034 nan 8.150 nan 0.000 0.491 153 S N 2.276 118.014 115.700 0.063 0.000 2.447 153 S HA 0.362 4.832 4.470 0.000 0.000 0.233 153 S C 1.025 175.635 174.600 0.017 0.000 1.006 153 S CA 0.814 59.031 58.200 0.027 0.000 0.957 153 S CB -0.728 62.499 63.200 0.046 0.000 0.773 153 S HN 2.676 nan 8.310 nan 0.000 0.507 154 G N 0.580 109.417 108.800 0.061 0.000 2.539 154 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 154 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 154 G C -0.556 174.416 174.900 0.121 0.000 1.258 154 G CA -0.352 44.781 45.100 0.056 0.000 0.846 154 G HN 0.167 nan 8.290 nan 0.000 0.647 155 N N -0.106 118.650 118.700 0.094 0.000 2.214 155 N HA 0.114 4.854 4.740 0.000 0.000 0.214 155 N C 2.149 177.741 175.510 0.136 0.000 1.132 155 N CA 0.799 53.931 53.050 0.137 0.000 0.856 155 N CB 0.900 39.361 38.487 -0.044 0.000 1.020 155 N HN 0.832 nan 8.380 nan 0.000 0.509 156 S N -0.613 115.138 115.700 0.086 0.000 2.489 156 S HA 0.111 4.581 4.470 0.000 0.000 0.228 156 S C 1.623 176.270 174.600 0.078 0.000 0.995 156 S CA 0.879 59.114 58.200 0.059 0.000 0.934 156 S CB -0.086 63.123 63.200 0.014 0.000 0.771 156 S HN 0.347 nan 8.310 nan 0.000 0.522 157 G N 0.795 109.661 108.800 0.110 0.000 2.205 157 G HA2 -0.153 3.807 3.960 0.000 0.000 0.261 157 G HA3 -0.153 3.807 3.960 0.000 0.000 0.261 157 G C 0.337 175.267 174.900 0.049 0.000 0.980 157 G CA 0.131 45.294 45.100 0.104 0.000 0.632 157 G HN 1.304 nan 8.290 nan 0.000 0.533 158 A N 0.227 123.025 122.820 -0.036 0.000 2.346 158 A HA 0.751 5.072 4.320 0.000 0.000 0.252 158 A C 1.230 178.554 177.584 -0.433 0.000 1.089 158 A CA 0.985 52.931 52.037 -0.152 0.000 0.797 158 A CB 0.335 19.260 19.000 -0.125 0.000 1.047 158 A HN 1.718 nan 8.150 nan 0.000 0.494 165 I N -0.352 120.071 120.570 -0.246 0.000 2.664 165 I HA 0.786 4.956 4.170 0.000 0.000 0.308 165 I C 0.338 176.249 176.117 -0.344 0.000 0.984 165 I CA -0.567 60.595 61.300 -0.229 0.000 1.213 165 I CB 1.565 39.467 38.000 -0.164 0.000 1.379 165 I HN 0.611 nan 8.210 nan 0.000 0.501 166 S N 1.980 117.524 115.700 -0.260 0.000 2.589 166 S HA 0.290 4.760 4.470 0.000 0.000 0.265 166 S C -0.692 173.644 174.600 -0.440 0.000 1.342 166 S CA -0.128 57.911 58.200 -0.268 0.000 1.005 166 S CB 0.165 63.306 63.200 -0.098 0.000 0.909 166 S HN 0.439 nan 8.310 nan 0.000 0.555 167 Y N 2.101 122.310 120.300 -0.151 0.000 2.310 167 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 167 Y C -1.113 174.746 175.900 -0.069 0.000 1.151 167 Y CA -1.903 56.068 58.100 -0.214 0.000 1.195 167 Y CB 0.698 39.004 38.460 -0.256 0.000 1.210 167 Y HN 0.519 nan 8.280 nan 0.000 0.483 168 P HA -0.023 nan 4.420 nan 0.000 0.245 168 P C 0.945 178.285 177.300 0.066 0.000 1.206 168 P CA 0.956 64.172 63.100 0.192 0.000 0.781 168 P CB 0.176 32.056 31.700 0.301 0.000 0.994 169 A N 1.348 124.163 122.820 -0.009 0.000 1.958 169 A HA -0.223 4.097 4.320 0.000 0.000 0.221 169 A C 2.458 179.986 177.584 -0.094 0.000 1.178 169 A CA 1.635 53.658 52.037 -0.023 0.000 0.642 169 A CB -1.367 17.611 19.000 -0.037 0.000 0.816 169 A HN 0.114 nan 8.150 nan 0.000 0.453 170 R N -1.911 118.408 120.500 -0.303 0.000 2.189 170 R HA -0.072 4.268 4.340 0.000 0.000 0.223 170 R C -0.388 175.826 176.300 -0.144 0.000 1.092 170 R CA 0.157 56.037 56.100 -0.366 0.000 0.989 170 R CB -0.210 29.599 30.300 -0.819 0.000 0.876 170 R HN 0.474 nan 8.270 nan 0.000 0.457 171 Y N 0.089 120.455 120.300 0.109 0.000 2.511 171 Y HA 0.045 4.596 4.550 0.000 0.000 0.332 171 Y C 1.379 177.319 175.900 0.068 0.000 1.177 171 Y CA -0.353 57.820 58.100 0.122 0.000 1.422 171 Y CB 0.607 39.148 38.460 0.135 0.000 1.271 171 Y HN 0.058 nan 8.280 nan 0.000 0.550 172 A N 3.163 126.128 122.820 0.241 0.000 1.948 172 A HA -0.269 4.051 4.320 0.000 0.000 0.220 172 A C 1.574 179.223 177.584 0.108 0.000 1.177 172 A CA 2.144 54.261 52.037 0.132 0.000 0.636 172 A CB -0.632 18.430 19.000 0.103 0.000 0.815 172 A HN 0.932 nan 8.150 nan 0.000 0.449 173 N N -0.562 118.207 118.700 0.115 0.000 2.268 173 N HA 0.390 5.130 4.740 0.000 0.000 0.204 173 N C 0.014 175.584 175.510 0.101 0.000 1.124 173 N CA 0.116 53.218 53.050 0.087 0.000 0.838 173 N CB 0.265 38.789 38.487 0.062 0.000 0.994 173 N HN 0.469 nan 8.380 nan 0.000 0.489 174 A N 0.945 123.844 122.820 0.133 0.000 2.366 174 A HA 0.240 4.560 4.320 0.000 0.000 0.272 174 A C 0.077 177.714 177.584 0.089 0.000 1.135 174 A CA -0.303 51.802 52.037 0.114 0.000 0.804 174 A CB 0.196 19.278 19.000 0.137 0.000 1.064 174 A HN 0.280 nan 8.150 nan 0.000 0.499 175 M N 3.734 123.383 119.600 0.082 0.000 2.143 175 M HA 0.458 4.938 4.480 0.000 0.000 0.348 175 M C 0.138 176.479 176.300 0.068 0.000 1.375 175 M CA -0.097 55.246 55.300 0.072 0.000 1.124 175 M CB 0.288 32.933 32.600 0.076 0.000 1.669 175 M HN 0.750 nan 8.290 nan 0.000 0.469 176 A N 5.556 128.410 122.820 0.055 0.000 2.290 176 A HA 0.643 4.963 4.320 0.000 0.000 0.310 176 A C -0.887 176.731 177.584 0.057 0.000 1.202 176 A CA -0.627 51.437 52.037 0.046 0.000 0.837 176 A CB 0.682 19.692 19.000 0.017 0.000 1.139 176 A HN 0.673 nan 8.150 nan 0.000 0.509 177 V N 2.746 122.701 119.914 0.068 0.000 2.409 177 V HA 0.641 4.761 4.120 0.000 0.000 0.291 177 V C 0.895 177.042 176.094 0.090 0.000 1.020 177 V CA -0.147 62.202 62.300 0.081 0.000 0.848 177 V CB 1.340 33.219 31.823 0.094 0.000 0.990 177 V HN 1.129 nan 8.190 nan 0.000 0.430 178 G N 2.744 111.597 108.800 0.088 0.000 2.522 178 G HA2 0.716 4.676 3.960 0.000 0.000 0.304 178 G HA3 0.716 4.676 3.960 0.000 0.000 0.304 178 G C -0.483 174.477 174.900 0.101 0.000 1.210 178 G CA -0.278 44.879 45.100 0.095 0.000 0.960 178 G HN 1.092 nan 8.290 nan 0.000 0.497 179 A N 0.100 122.978 122.820 0.096 0.000 2.318 179 A HA 0.788 5.108 4.320 0.000 0.000 0.324 179 A C 0.385 177.984 177.584 0.026 0.000 1.170 179 A CA -0.345 51.749 52.037 0.096 0.000 0.810 179 A CB 0.969 20.102 19.000 0.223 0.000 1.198 179 A HN 1.125 nan 8.150 nan 0.000 0.484 180 T N -0.186 114.408 114.554 0.067 0.000 2.952 180 T HA 0.674 5.024 4.350 0.000 0.000 0.286 180 T C -0.285 174.518 174.700 0.172 0.000 1.024 180 T CA -0.515 61.641 62.100 0.094 0.000 1.029 180 T CB 1.408 70.344 68.868 0.114 0.000 1.094 180 T HN 0.706 nan 8.240 nan 0.000 0.515 181 D N 0.267 120.745 120.400 0.131 0.000 2.564 181 D HA 0.242 4.882 4.640 0.000 0.000 0.273 181 D C 0.891 177.218 176.300 0.045 0.000 1.192 181 D CA -0.787 53.287 54.000 0.122 0.000 1.080 181 D CB 0.327 41.124 40.800 -0.005 0.000 1.160 181 D HN 0.419 nan 8.370 nan 0.000 0.607 182 Q N -1.201 118.410 119.800 -0.314 0.000 2.436 182 Q HA 0.110 4.450 4.340 0.000 0.000 0.209 182 Q C 0.303 176.148 176.000 -0.258 0.000 0.965 182 Q CA 0.883 56.300 55.803 -0.644 0.000 0.910 182 Q CB -0.366 27.856 28.738 -0.861 0.000 0.980 182 Q HN 0.448 nan 8.270 nan 0.000 0.491 183 N N 0.406 119.023 118.700 -0.138 0.000 2.279 183 N HA 0.085 4.825 4.740 0.000 0.000 0.226 183 N C -0.766 174.722 175.510 -0.037 0.000 1.126 183 N CA -0.201 52.802 53.050 -0.078 0.000 0.846 183 N CB 0.506 38.949 38.487 -0.073 0.000 1.050 183 N HN 0.028 nan 8.380 nan 0.000 0.502 184 N N 0.639 119.339 118.700 0.000 0.000 2.708 184 N HA -0.184 4.556 4.740 0.000 0.000 0.249 184 N C -1.267 174.237 175.510 -0.011 0.000 1.097 184 N CA 0.854 53.902 53.050 -0.002 0.000 0.710 184 N CB -1.278 37.181 38.487 -0.047 0.000 1.032 184 N HN 0.409 nan 8.380 nan 0.000 0.551 185 N N 0.438 119.155 118.700 0.028 0.000 2.466 185 N HA 0.182 4.922 4.740 0.000 0.000 0.294 185 N C 0.423 176.001 175.510 0.114 0.000 1.129 185 N CA -0.516 52.583 53.050 0.081 0.000 0.931 185 N CB 0.979 39.478 38.487 0.020 0.000 1.193 185 N HN 0.168 nan 8.380 nan 0.000 0.500 186 R N 0.899 121.496 120.500 0.161 0.000 2.480 186 R HA 0.139 4.479 4.340 0.000 0.000 0.303 186 R C -0.103 176.107 176.300 -0.151 0.000 0.985 186 R CA -0.267 55.811 56.100 -0.037 0.000 1.051 186 R CB 0.066 30.204 30.300 -0.269 0.000 0.935 186 R HN 0.659 nan 8.270 nan 0.000 0.410 187 A N 3.284 125.949 122.820 -0.258 0.000 2.531 187 A HA 0.003 4.323 4.320 0.000 0.000 0.236 187 A C 1.353 178.614 177.584 -0.538 0.000 1.062 187 A CA 0.475 52.211 52.037 -0.502 0.000 0.760 187 A CB 0.368 18.803 19.000 -0.941 0.000 0.995 187 A HN 1.002 nan 8.150 nan 0.000 0.501 188 S N 1.645 117.118 115.700 -0.377 0.000 2.447 188 S HA -0.163 4.307 4.470 0.000 0.000 0.233 188 S C 1.282 175.832 174.600 -0.082 0.000 1.006 188 S CA 1.561 59.661 58.200 -0.168 0.000 0.957 188 S CB -0.710 62.458 63.200 -0.053 0.000 0.773 188 S HN 1.109 nan 8.310 nan 0.000 0.507 189 F N 2.068 122.044 119.950 0.044 0.000 2.558 189 F HA 0.416 4.943 4.527 -0.000 0.000 0.298 189 F C 1.033 176.864 175.800 0.052 0.000 1.119 189 F CA -0.327 57.699 58.000 0.044 0.000 1.451 189 F CB -1.090 37.934 39.000 0.040 0.000 1.091 189 F HN 0.150 nan 8.300 nan 0.000 0.563 190 S N 1.629 117.309 115.700 -0.033 0.000 2.465 190 S HA 0.101 4.571 4.470 0.000 0.000 0.280 190 S C 0.053 174.737 174.600 0.141 0.000 1.232 190 S CA -0.498 57.762 58.200 0.100 0.000 1.066 190 S CB -0.021 63.123 63.200 -0.093 0.000 0.929 190 S HN 0.483 nan 8.310 nan 0.000 0.494 191 Q N 2.832 122.715 119.800 0.138 0.000 2.373 191 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 191 Q C -0.498 175.566 176.000 0.108 0.000 0.980 191 Q CA -0.045 55.796 55.803 0.064 0.000 0.882 191 Q CB 0.652 29.377 28.738 -0.023 0.000 1.249 191 Q HN 0.826 nan 8.270 nan 0.000 0.438 192 Y N -1.057 119.198 120.300 -0.075 0.000 2.857 192 Y HA 0.904 5.454 4.550 -0.000 0.000 0.318 192 Y C 0.087 175.938 175.900 -0.081 0.000 1.313 192 Y CA -0.646 57.401 58.100 -0.090 0.000 1.117 192 Y CB 0.797 39.175 38.460 -0.136 0.000 1.344 192 Y HN 0.755 nan 8.280 nan 0.000 0.525 193 G N -1.055 107.787 108.800 0.070 0.000 2.361 193 G HA2 0.409 4.369 3.960 0.000 0.000 0.331 193 G HA3 0.409 4.369 3.960 0.000 0.000 0.331 193 G C 0.118 175.026 174.900 0.013 0.000 1.324 193 G CA -0.150 44.931 45.100 -0.033 0.000 0.984 193 G HN 1.382 nan 8.290 nan 0.000 0.586 194 A N -0.696 122.119 122.820 -0.008 0.000 2.019 194 A HA 0.283 4.603 4.320 0.000 0.000 0.219 194 A C 2.597 180.182 177.584 0.001 0.000 1.164 194 A CA 2.736 54.777 52.037 0.006 0.000 0.644 194 A CB -0.766 18.235 19.000 0.002 0.000 0.805 194 A HN 2.206 nan 8.150 nan 0.000 0.449 195 G N -1.011 107.773 108.800 -0.026 0.000 2.534 195 G HA2 0.189 4.149 3.960 0.000 0.000 0.217 195 G HA3 0.189 4.149 3.960 0.000 0.000 0.217 195 G C 0.583 175.480 174.900 -0.005 0.000 1.128 195 G CA 0.218 45.302 45.100 -0.027 0.000 0.784 195 G HN 0.426 nan 8.290 nan 0.000 0.542 196 L N 1.064 122.292 121.223 0.008 0.000 2.490 196 L HA 0.214 4.554 4.340 0.000 0.000 0.274 196 L C 0.562 177.458 176.870 0.043 0.000 1.201 196 L CA 0.192 55.051 54.840 0.031 0.000 0.869 196 L CB 0.841 42.933 42.059 0.054 0.000 1.123 196 L HN -0.020 nan 8.230 nan 0.000 0.484 197 D N 4.516 124.945 120.400 0.048 0.000 2.379 197 D HA 0.261 4.901 4.640 0.000 0.000 0.218 197 D C 0.235 176.571 176.300 0.059 0.000 1.006 197 D CA 0.702 54.733 54.000 0.051 0.000 0.893 197 D CB 1.015 41.846 40.800 0.051 0.000 1.019 197 D HN 0.449 nan 8.370 nan 0.000 0.503 198 I N 0.122 120.733 120.570 0.068 0.000 2.890 198 I HA 0.111 4.282 4.170 0.000 0.000 0.301 198 I C -1.862 174.304 176.117 0.082 0.000 1.579 198 I CA -0.830 60.512 61.300 0.070 0.000 0.959 198 I CB 2.158 40.193 38.000 0.058 0.000 1.368 198 I HN -0.239 nan 8.210 nan 0.000 0.536 199 V N 1.919 121.883 119.914 0.083 0.000 3.074 199 V HA 1.089 5.209 4.120 0.000 0.000 0.314 199 V C -0.650 175.467 176.094 0.038 0.000 1.117 199 V CA -0.111 62.239 62.300 0.084 0.000 1.014 199 V CB 1.474 33.382 31.823 0.140 0.000 1.057 199 V HN 1.124 nan 8.190 nan 0.000 0.438 200 A N 2.013 124.840 122.820 0.012 0.000 2.610 200 A HA 0.953 5.273 4.320 0.000 0.000 0.291 200 A C -3.320 174.161 177.584 -0.171 0.000 1.086 200 A CA -1.694 50.283 52.037 -0.099 0.000 0.677 200 A CB 1.535 20.488 19.000 -0.078 0.000 1.278 200 A HN 0.707 nan 8.150 nan 0.000 0.414 201 P HA 0.299 nan 4.420 nan 0.000 0.264 201 P C 0.626 177.810 177.300 -0.193 0.000 1.193 201 P CA 0.936 63.796 63.100 -0.401 0.000 0.763 201 P CB 0.722 31.779 31.700 -1.071 0.000 0.810 202 G N 1.673 110.539 108.800 0.111 0.000 4.765 202 G HA2 0.317 4.277 3.960 0.000 0.000 0.276 202 G HA3 0.317 4.277 3.960 0.000 0.000 0.276 202 G C -0.732 174.400 174.900 0.388 0.000 0.986 202 G CA 0.061 45.310 45.100 0.248 0.000 0.755 202 G HN 0.398 nan 8.290 nan 0.000 0.391 203 V N 0.753 120.924 119.914 0.429 0.000 2.656 203 V HA 0.446 4.566 4.120 0.000 0.000 0.307 203 V C 0.586 176.978 176.094 0.495 0.000 1.051 203 V CA -0.835 61.723 62.300 0.430 0.000 0.893 203 V CB 1.649 33.676 31.823 0.341 0.000 0.999 203 V HN 0.549 nan 8.190 nan 0.000 0.426 204 N N 2.606 121.515 118.700 0.347 0.000 2.714 204 N HA -0.152 4.588 4.740 0.000 0.000 0.253 204 N C -0.575 175.187 175.510 0.420 0.000 1.024 204 N CA 0.022 53.274 53.050 0.337 0.000 0.726 204 N CB -0.095 38.574 38.487 0.303 0.000 0.908 204 N HN 0.431 nan 8.380 nan 0.000 0.542 205 V N 2.160 122.267 119.914 0.321 0.000 2.334 205 V HA 0.131 4.251 4.120 0.000 0.000 0.267 205 V C 0.609 176.883 176.094 0.300 0.000 1.040 205 V CA -0.131 62.327 62.300 0.264 0.000 0.866 205 V CB 1.282 33.273 31.823 0.280 0.000 1.019 205 V HN 0.301 nan 8.190 nan 0.000 0.468 206 Q N 3.442 123.360 119.800 0.197 0.000 2.286 206 Q HA 0.548 4.888 4.340 0.000 0.000 0.257 206 Q C -0.176 175.828 176.000 0.005 0.000 0.941 206 Q CA 0.144 56.051 55.803 0.174 0.000 0.912 206 Q CB 1.206 30.023 28.738 0.132 0.000 1.192 206 Q HN 0.791 nan 8.270 nan 0.000 0.410 207 S N 1.554 117.199 115.700 -0.091 0.000 2.752 207 S HA 0.473 4.943 4.470 0.000 0.000 0.284 207 S C -1.075 173.496 174.600 -0.048 0.000 1.189 207 S CA -0.316 57.698 58.200 -0.309 0.000 0.835 207 S CB 1.095 63.693 63.200 -1.003 0.000 1.192 207 S HN 0.769 nan 8.310 nan 0.000 0.506 208 T N 0.437 114.894 114.554 -0.161 0.000 2.900 208 T HA 0.491 4.842 4.350 0.000 0.000 0.307 208 T C -0.871 173.774 174.700 -0.090 0.000 1.065 208 T CA 0.108 62.004 62.100 -0.339 0.000 1.105 208 T CB 0.352 68.797 68.868 -0.706 0.000 0.979 208 T HN 0.578 nan 8.240 nan 0.000 0.544 209 Y N 1.509 121.661 120.300 -0.247 0.000 2.519 209 Y HA 0.440 4.991 4.550 0.000 0.000 0.336 209 Y C -2.825 173.092 175.900 0.029 0.000 1.089 209 Y CA -2.399 55.678 58.100 -0.038 0.000 1.025 209 Y CB 2.114 40.585 38.460 0.017 0.000 1.318 209 Y HN 0.529 nan 8.280 nan 0.000 0.452 210 P HA 0.193 nan 4.420 nan 0.000 0.267 210 P C 0.031 177.297 177.300 -0.057 0.000 1.201 210 P CA 2.286 65.281 63.100 -0.175 0.000 0.775 210 P CB 0.550 32.074 31.700 -0.293 0.000 0.854 211 G N 1.177 109.939 108.800 -0.062 0.000 2.160 211 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 211 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 211 G C 0.343 175.174 174.900 -0.114 0.000 1.022 211 G CA 0.173 45.237 45.100 -0.060 0.000 0.741 211 G HN 0.566 nan 8.290 nan 0.000 0.508 212 S N -1.548 114.001 115.700 -0.252 0.000 3.641 212 S HA -0.204 4.266 4.470 0.000 0.000 0.346 212 S C 1.082 175.472 174.600 -0.350 0.000 1.074 212 S CA 2.340 60.197 58.200 -0.570 0.000 1.026 212 S CB -2.074 60.902 63.200 -0.374 0.000 0.908 212 S HN 2.446 nan 8.310 nan 0.000 0.479 213 T N -1.968 112.486 114.554 -0.167 0.000 2.844 213 T HA 0.831 5.181 4.350 0.000 0.000 0.274 213 T C -0.554 173.851 174.700 -0.492 0.000 0.991 213 T CA -0.724 61.284 62.100 -0.153 0.000 0.983 213 T CB 1.213 70.135 68.868 0.090 0.000 1.310 213 T HN 0.196 nan 8.240 nan 0.000 0.596 214 Y N -1.105 119.330 120.300 0.226 0.000 2.562 214 Y HA 0.738 5.288 4.550 -0.000 0.000 0.345 214 Y C -0.029 175.918 175.900 0.079 0.000 1.045 214 Y CA -1.087 57.111 58.100 0.163 0.000 1.028 214 Y CB 2.378 40.900 38.460 0.103 0.000 1.297 214 Y HN 1.166 nan 8.280 nan 0.000 0.463 215 A N 0.484 123.429 122.820 0.209 0.000 2.589 215 A HA 0.750 5.070 4.320 0.000 0.000 0.296 215 A C -1.509 176.174 177.584 0.166 0.000 1.062 215 A CA -0.857 51.194 52.037 0.024 0.000 0.686 215 A CB 1.286 20.026 19.000 -0.434 0.000 1.282 215 A HN 0.513 nan 8.150 nan 0.000 0.404 216 S N 1.673 117.422 115.700 0.082 0.000 2.420 216 S HA 0.627 5.097 4.470 0.000 0.000 0.313 216 S C -0.322 174.296 174.600 0.030 0.000 1.079 216 S CA -0.397 57.884 58.200 0.134 0.000 1.104 216 S CB -0.032 63.238 63.200 0.116 0.000 0.969 216 S HN 0.494 nan 8.310 nan 0.000 0.471 217 L N 3.007 124.229 121.223 -0.001 0.000 2.319 217 L HA 0.651 4.991 4.340 0.000 0.000 0.267 217 L C -0.432 176.446 176.870 0.015 0.000 1.011 217 L CA -1.122 53.647 54.840 -0.119 0.000 0.818 217 L CB 1.378 43.184 42.059 -0.422 0.000 1.316 217 L HN 0.425 nan 8.230 nan 0.000 0.432 218 N N 0.675 119.369 118.700 -0.011 0.000 2.284 218 N HA 0.810 5.550 4.740 0.000 0.000 0.300 218 N C -0.412 175.012 175.510 -0.143 0.000 1.047 218 N CA -0.363 52.721 53.050 0.058 0.000 0.821 218 N CB 2.440 40.980 38.487 0.088 0.000 1.337 218 N HN 0.867 nan 8.380 nan 0.000 0.482 219 G N -1.114 107.667 108.800 -0.033 0.000 2.340 219 G HA2 0.101 4.061 3.960 0.000 0.000 0.300 219 G HA3 0.101 4.061 3.960 0.000 0.000 0.300 219 G C 0.403 175.432 174.900 0.216 0.000 1.488 219 G CA -0.224 44.760 45.100 -0.194 0.000 0.878 219 G HN 0.403 nan 8.290 nan 0.000 0.618 220 T N -1.810 112.903 114.554 0.265 0.000 3.007 220 T HA 0.001 4.351 4.350 0.000 0.000 0.270 220 T C 2.262 177.068 174.700 0.177 0.000 1.107 220 T CA 2.094 64.349 62.100 0.258 0.000 1.118 220 T CB -0.037 68.967 68.868 0.227 0.000 0.889 220 T HN 0.413 nan 8.240 nan 0.000 0.506 221 S N 1.224 117.014 115.700 0.150 0.000 2.419 221 S HA 0.041 4.511 4.470 0.000 0.000 0.233 221 S C 1.772 176.442 174.600 0.117 0.000 1.016 221 S CA 1.149 59.442 58.200 0.156 0.000 0.974 221 S CB -0.394 62.950 63.200 0.239 0.000 0.786 221 S HN 0.383 nan 8.310 nan 0.000 0.492 222 M N 0.845 120.528 119.600 0.138 0.000 2.334 222 M HA 0.205 4.685 4.480 0.000 0.000 0.266 222 M C 2.155 178.614 176.300 0.266 0.000 1.082 222 M CA 0.841 56.256 55.300 0.191 0.000 1.141 222 M CB -0.627 32.105 32.600 0.220 0.000 1.380 222 M HN 0.294 nan 8.290 nan 0.000 0.440 223 A N -0.507 122.451 122.820 0.230 0.000 1.873 223 A HA -0.133 4.188 4.320 0.000 0.000 0.215 223 A C 2.249 179.970 177.584 0.228 0.000 1.186 223 A CA 2.178 54.341 52.037 0.210 0.000 0.616 223 A CB -1.279 17.805 19.000 0.141 0.000 0.823 223 A HN 0.438 nan 8.150 nan 0.000 0.442 224 T N 1.084 115.740 114.554 0.169 0.000 2.624 224 T HA -0.128 4.222 4.350 0.000 0.000 0.268 224 T C -0.227 174.546 174.700 0.121 0.000 1.041 224 T CA 1.909 64.090 62.100 0.136 0.000 1.159 224 T CB -1.391 67.549 68.868 0.120 0.000 0.863 224 T HN 0.510 nan 8.240 nan 0.000 0.434 225 P HA -0.133 nan 4.420 nan 0.000 0.219 225 P C 0.804 178.089 177.300 -0.024 0.000 1.146 225 P CA 1.465 64.572 63.100 0.012 0.000 0.808 225 P CB -0.204 31.464 31.700 -0.054 0.000 0.779 226 H N -0.463 118.610 119.070 0.005 0.000 2.353 226 H HA -0.079 4.477 4.556 0.000 0.000 0.300 226 H C 2.038 177.373 175.328 0.012 0.000 1.090 226 H CA 1.474 57.515 56.048 -0.012 0.000 1.327 226 H CB -0.980 28.757 29.762 -0.042 0.000 1.383 226 H HN -0.081 nan 8.280 nan 0.000 0.508 227 V N 0.447 120.454 119.914 0.156 0.000 2.379 227 V HA -0.204 3.916 4.120 0.000 0.000 0.245 227 V C 2.563 178.714 176.094 0.095 0.000 1.044 227 V CA 1.465 63.832 62.300 0.111 0.000 1.036 227 V CB -0.982 30.903 31.823 0.102 0.000 0.664 227 V HN 0.568 nan 8.190 nan 0.000 0.453 228 A N 0.806 123.679 122.820 0.087 0.000 1.902 228 A HA -0.099 4.221 4.320 0.000 0.000 0.217 228 A C 2.417 180.046 177.584 0.075 0.000 1.181 228 A CA 2.016 54.104 52.037 0.084 0.000 0.623 228 A CB -1.235 17.812 19.000 0.078 0.000 0.818 228 A HN 0.518 nan 8.150 nan 0.000 0.443 229 G N -0.533 108.299 108.800 0.053 0.000 2.421 229 G HA2 -0.000 3.960 3.960 0.000 0.000 0.216 229 G HA3 -0.000 3.960 3.960 0.000 0.000 0.216 229 G C 1.772 176.711 174.900 0.065 0.000 1.171 229 G CA 1.493 46.620 45.100 0.047 0.000 0.775 229 G HN 0.813 nan 8.290 nan 0.000 0.543 230 A N 1.265 124.128 122.820 0.072 0.000 1.902 230 A HA 0.219 4.539 4.320 0.000 0.000 0.217 230 A C 2.840 180.476 177.584 0.087 0.000 1.181 230 A CA 2.324 54.406 52.037 0.075 0.000 0.623 230 A CB -0.877 18.168 19.000 0.075 0.000 0.818 230 A HN 0.875 nan 8.150 nan 0.000 0.443 231 A N -0.027 122.852 122.820 0.097 0.000 1.917 231 A HA 0.030 4.350 4.320 0.000 0.000 0.219 231 A C 2.511 180.149 177.584 0.090 0.000 1.182 231 A CA 2.464 54.568 52.037 0.111 0.000 0.633 231 A CB -1.078 17.992 19.000 0.116 0.000 0.819 231 A HN 1.158 nan 8.150 nan 0.000 0.448 232 A N -0.342 122.525 122.820 0.079 0.000 1.933 232 A HA -0.025 4.295 4.320 0.000 0.000 0.218 232 A C 2.171 179.773 177.584 0.031 0.000 1.175 232 A CA 1.482 53.555 52.037 0.059 0.000 0.628 232 A CB -0.579 18.462 19.000 0.068 0.000 0.814 232 A HN 0.500 nan 8.150 nan 0.000 0.444 233 L N -0.552 120.697 121.223 0.043 0.000 2.017 233 L HA -0.161 4.179 4.340 0.000 0.000 0.208 233 L C 2.506 179.371 176.870 -0.009 0.000 1.073 233 L CA 1.235 56.092 54.840 0.029 0.000 0.745 233 L CB -0.855 41.236 42.059 0.053 0.000 0.894 233 L HN 0.232 nan 8.230 nan 0.000 0.432 234 V N 0.291 120.213 119.914 0.014 0.000 2.392 234 V HA -0.277 3.843 4.120 0.000 0.000 0.249 234 V C 2.570 178.588 176.094 -0.127 0.000 1.059 234 V CA 2.003 64.286 62.300 -0.028 0.000 1.051 234 V CB -0.550 31.347 31.823 0.123 0.000 0.658 234 V HN 0.394 nan 8.190 nan 0.000 0.455 235 K N 0.483 120.850 120.400 -0.056 0.000 2.103 235 K HA -0.170 4.151 4.320 0.000 0.000 0.204 235 K C 2.199 178.705 176.600 -0.155 0.000 1.052 235 K CA 1.548 57.778 56.287 -0.095 0.000 0.945 235 K CB -0.378 32.086 32.500 -0.061 0.000 0.722 235 K HN 0.529 nan 8.250 nan 0.000 0.443 236 Q N 0.396 120.124 119.800 -0.119 0.000 2.079 236 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 236 Q C 1.960 177.872 176.000 -0.147 0.000 0.974 236 Q CA 1.706 57.441 55.803 -0.114 0.000 0.840 236 Q CB -0.091 28.607 28.738 -0.066 0.000 0.898 236 Q HN 0.327 nan 8.270 nan 0.000 0.430 237 K N 0.014 120.307 120.400 -0.180 0.000 2.097 237 K HA -0.098 4.222 4.320 0.000 0.000 0.205 237 K C -0.278 176.112 176.600 -0.350 0.000 1.050 237 K CA 1.415 57.564 56.287 -0.230 0.000 0.938 237 K CB 0.208 32.568 32.500 -0.233 0.000 0.718 237 K HN 0.203 nan 8.250 nan 0.000 0.442 238 N N 1.044 119.453 118.700 -0.484 0.000 2.844 238 N HA 0.146 4.886 4.740 0.000 0.000 0.268 238 N C -2.374 172.907 175.510 -0.383 0.000 1.574 238 N CA -1.281 51.355 53.050 -0.689 0.000 0.838 238 N CB 1.730 39.184 38.487 -1.723 0.000 1.177 238 N HN 0.054 nan 8.380 nan 0.000 0.495 239 P HA -0.165 nan 4.420 nan 0.000 0.221 239 P C 0.991 178.269 177.300 -0.036 0.000 1.145 239 P CA 1.201 64.224 63.100 -0.127 0.000 0.795 239 P CB 0.241 31.878 31.700 -0.105 0.000 0.775 240 S N -3.986 111.719 115.700 0.008 0.000 2.548 240 S HA 0.016 4.486 4.470 0.000 0.000 0.215 240 S C 0.442 175.190 174.600 0.246 0.000 0.976 240 S CA -0.625 57.638 58.200 0.105 0.000 0.908 240 S CB -0.784 62.476 63.200 0.100 0.000 0.781 240 S HN -0.060 nan 8.310 nan 0.000 0.519 241 W N 4.585 125.868 121.300 -0.029 0.000 2.223 241 W HA 0.423 5.083 4.660 -0.000 0.000 0.334 241 W C 1.083 177.600 176.519 -0.002 0.000 1.334 241 W CA -1.178 56.155 57.345 -0.021 0.000 1.246 241 W CB -0.030 29.410 29.460 -0.033 0.000 1.184 241 W HN 0.340 nan 8.180 nan 0.000 0.563 242 S N 2.335 118.127 115.700 0.153 0.000 2.608 242 S HA -0.012 4.458 4.470 0.000 0.000 0.261 242 S C 1.317 175.983 174.600 0.110 0.000 1.314 242 S CA -0.015 58.242 58.200 0.095 0.000 0.992 242 S CB 0.683 63.899 63.200 0.027 0.000 0.935 242 S HN 0.538 nan 8.310 nan 0.000 0.564 243 N N 1.164 119.920 118.700 0.094 0.000 2.137 243 N HA -0.166 4.574 4.740 0.000 0.000 0.190 243 N C 1.356 176.908 175.510 0.070 0.000 1.017 243 N CA 1.854 54.961 53.050 0.095 0.000 0.859 243 N CB -1.479 37.057 38.487 0.082 0.000 1.002 243 N HN 0.430 nan 8.380 nan 0.000 0.428 244 V N 0.814 120.747 119.914 0.032 0.000 2.307 244 V HA -0.205 3.915 4.120 0.000 0.000 0.245 244 V C 2.584 178.656 176.094 -0.038 0.000 1.045 244 V CA 1.829 64.130 62.300 0.001 0.000 1.024 244 V CB -0.928 30.883 31.823 -0.020 0.000 0.651 244 V HN 0.294 nan 8.190 nan 0.000 0.449 245 Q N -0.407 119.330 119.800 -0.105 0.000 2.124 245 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 245 Q C 2.254 178.179 176.000 -0.124 0.000 0.977 245 Q CA 1.784 57.410 55.803 -0.296 0.000 0.850 245 Q CB -0.271 28.076 28.738 -0.651 0.000 0.901 245 Q HN 0.586 nan 8.270 nan 0.000 0.429 246 I N 0.208 120.856 120.570 0.131 0.000 2.202 246 I HA -0.285 3.885 4.170 0.000 0.000 0.242 246 I C 2.634 178.877 176.117 0.211 0.000 1.091 246 I CA 1.070 62.557 61.300 0.311 0.000 1.368 246 I CB -0.214 37.957 38.000 0.286 0.000 1.058 246 I HN 0.133 nan 8.210 nan 0.000 0.410 247 R N 1.014 121.589 120.500 0.125 0.000 2.073 247 R HA -0.191 4.149 4.340 0.000 0.000 0.234 247 R C 2.158 178.504 176.300 0.076 0.000 1.134 247 R CA 1.920 58.076 56.100 0.095 0.000 0.952 247 R CB -0.171 30.170 30.300 0.068 0.000 0.850 247 R HN 0.343 nan 8.270 nan 0.000 0.433 248 N N -0.062 118.665 118.700 0.045 0.000 2.120 248 N HA -0.198 4.542 4.740 0.000 0.000 0.188 248 N C 1.657 177.204 175.510 0.061 0.000 1.024 248 N CA 1.498 54.563 53.050 0.026 0.000 0.852 248 N CB -0.628 37.845 38.487 -0.023 0.000 1.003 248 N HN 0.397 nan 8.380 nan 0.000 0.424 249 H N 0.674 119.748 119.070 0.007 0.000 2.389 249 H HA 0.141 4.697 4.556 0.000 0.000 0.299 249 H C 2.025 177.415 175.328 0.104 0.000 1.081 249 H CA 1.077 57.175 56.048 0.082 0.000 1.345 249 H CB -0.229 29.677 29.762 0.241 0.000 1.393 249 H HN 0.082 nan 8.280 nan 0.000 0.520 250 L N 0.019 121.315 121.223 0.121 0.000 2.046 250 L HA -0.192 4.148 4.340 0.000 0.000 0.208 250 L C 2.387 179.253 176.870 -0.006 0.000 1.077 250 L CA 1.606 56.476 54.840 0.049 0.000 0.747 250 L CB -0.300 41.815 42.059 0.093 0.000 0.896 250 L HN 0.256 nan 8.230 nan 0.000 0.432 251 K N -0.229 120.176 120.400 0.008 0.000 2.057 251 K HA -0.099 4.221 4.320 0.000 0.000 0.206 251 K C 1.886 178.466 176.600 -0.034 0.000 1.050 251 K CA 1.235 57.521 56.287 -0.002 0.000 0.935 251 K CB -0.233 32.276 32.500 0.015 0.000 0.715 251 K HN 0.254 nan 8.250 nan 0.000 0.439 252 N N 0.509 119.174 118.700 -0.060 0.000 2.289 252 N HA -0.112 4.628 4.740 0.000 0.000 0.184 252 N C 1.633 177.074 175.510 -0.115 0.000 1.016 252 N CA 1.751 54.755 53.050 -0.077 0.000 0.872 252 N CB -0.228 38.221 38.487 -0.063 0.000 0.973 252 N HN 0.389 nan 8.380 nan 0.000 0.433 253 T N -3.031 111.417 114.554 -0.176 0.000 3.069 253 T HA 0.477 4.827 4.350 0.000 0.000 0.252 253 T C 0.722 175.371 174.700 -0.084 0.000 1.053 253 T CA -0.331 61.675 62.100 -0.157 0.000 0.964 253 T CB 0.138 68.853 68.868 -0.256 0.000 1.005 253 T HN 0.148 nan 8.240 nan 0.000 0.532 254 A N 1.849 124.632 122.820 -0.062 0.000 2.483 254 A HA 0.457 4.777 4.320 0.000 0.000 0.238 254 A C 0.578 178.137 177.584 -0.042 0.000 1.070 254 A CA -0.129 51.885 52.037 -0.038 0.000 0.770 254 A CB -0.226 18.763 19.000 -0.019 0.000 1.008 254 A HN 0.379 nan 8.150 nan 0.000 0.497 255 T N 2.410 116.937 114.554 -0.045 0.000 2.738 255 T HA 0.285 4.635 4.350 0.000 0.000 0.293 255 T C 0.673 175.326 174.700 -0.079 0.000 0.913 255 T CA 0.396 62.462 62.100 -0.056 0.000 1.103 255 T CB 0.206 69.040 68.868 -0.057 0.000 0.880 255 T HN 0.824 nan 8.240 nan 0.000 0.526 256 S N 3.284 118.939 115.700 -0.075 0.000 2.549 256 S HA 0.194 4.664 4.470 0.000 0.000 0.283 256 S C 0.857 175.357 174.600 -0.167 0.000 1.320 256 S CA -0.543 57.602 58.200 -0.090 0.000 1.058 256 S CB 0.061 63.227 63.200 -0.056 0.000 0.882 256 S HN 0.668 nan 8.310 nan 0.000 0.498 257 L N 4.428 125.479 121.223 -0.287 0.000 2.858 257 L HA 0.441 4.781 4.340 0.000 0.000 0.251 257 L C 1.109 177.690 176.870 -0.482 0.000 1.149 257 L CA 0.216 54.738 54.840 -0.529 0.000 0.955 257 L CB -0.176 41.253 42.059 -1.049 0.000 1.289 257 L HN 1.007 nan 8.230 nan 0.000 0.542 258 G N -0.254 108.435 108.800 -0.184 0.000 2.280 258 G HA2 -0.161 3.799 3.960 0.000 0.000 0.277 258 G HA3 -0.161 3.799 3.960 0.000 0.000 0.277 258 G C -0.722 174.278 174.900 0.167 0.000 1.288 258 G CA -0.208 44.908 45.100 0.027 0.000 1.075 258 G HN -0.076 nan 8.290 nan 0.000 0.480 259 S N -0.006 115.819 115.700 0.208 0.000 2.558 259 S HA 0.339 4.809 4.470 0.000 0.000 0.293 259 S C 2.143 176.830 174.600 0.144 0.000 1.292 259 S CA 1.403 59.675 58.200 0.120 0.000 1.063 259 S CB 0.474 63.698 63.200 0.040 0.000 0.831 259 S HN 2.011 nan 8.310 nan 0.000 0.499 260 T N 2.123 116.731 114.554 0.089 0.000 3.007 260 T HA -0.113 4.237 4.350 0.000 0.000 0.270 260 T C 1.622 176.361 174.700 0.064 0.000 1.107 260 T CA 1.344 63.494 62.100 0.085 0.000 1.118 260 T CB -0.446 68.457 68.868 0.058 0.000 0.889 260 T HN 0.742 nan 8.240 nan 0.000 0.506 261 N N 0.850 119.576 118.700 0.043 0.000 2.270 261 N HA 0.020 4.760 4.740 0.000 0.000 0.181 261 N C 1.768 177.304 175.510 0.043 0.000 1.016 261 N CA 0.792 53.881 53.050 0.066 0.000 0.870 261 N CB -0.085 38.451 38.487 0.081 0.000 0.979 261 N HN 0.447 nan 8.380 nan 0.000 0.431 262 L N -0.853 120.253 121.223 -0.196 0.000 2.249 262 L HA 0.014 4.354 4.340 0.000 0.000 0.207 262 L C 0.899 177.418 176.870 -0.585 0.000 1.090 262 L CA 0.598 55.061 54.840 -0.628 0.000 0.802 262 L CB 0.006 41.462 42.059 -1.006 0.000 0.947 262 L HN 0.142 nan 8.230 nan 0.000 0.453 263 Y N -1.075 119.198 120.300 -0.046 0.000 2.563 263 Y HA 0.409 4.959 4.550 -0.000 0.000 0.250 263 Y C 1.551 177.451 175.900 -0.000 0.000 1.126 263 Y CA 0.028 58.112 58.100 -0.027 0.000 1.231 263 Y CB 0.115 38.550 38.460 -0.041 0.000 1.288 263 Y HN 0.124 nan 8.280 nan 0.000 0.537 264 G N 1.345 110.223 108.800 0.130 0.000 2.596 264 G HA2 -0.425 3.535 3.960 0.000 0.000 0.295 264 G HA3 -0.425 3.535 3.960 0.000 0.000 0.295 264 G C 1.473 176.428 174.900 0.092 0.000 1.240 264 G CA 1.080 46.236 45.100 0.093 0.000 0.985 264 G HN 0.613 nan 8.290 nan 0.000 0.555 265 S N 0.370 116.108 115.700 0.063 0.000 2.469 265 S HA 0.374 4.844 4.470 0.000 0.000 0.238 265 S C 1.947 176.563 174.600 0.026 0.000 0.998 265 S CA 1.427 59.649 58.200 0.037 0.000 0.957 265 S CB -0.348 62.864 63.200 0.020 0.000 0.764 265 S HN 2.830 nan 8.310 nan 0.000 0.514 266 G N 0.633 109.462 108.800 0.048 0.000 2.342 266 G HA2 0.069 4.029 3.960 0.000 0.000 0.220 266 G HA3 0.069 4.029 3.960 0.000 0.000 0.220 266 G C -1.060 173.841 174.900 0.002 0.000 1.243 266 G CA -0.504 44.595 45.100 -0.001 0.000 1.083 266 G HN 0.815 nan 8.290 nan 0.000 0.500 267 L N 0.966 122.165 121.223 -0.040 0.000 2.361 267 L HA 0.656 4.996 4.340 0.000 0.000 0.278 267 L C 1.127 177.986 176.870 -0.019 0.000 1.113 267 L CA -0.149 54.675 54.840 -0.027 0.000 0.849 267 L CB 1.060 43.092 42.059 -0.046 0.000 1.155 267 L HN 1.239 nan 8.230 nan 0.000 0.452 268 V N 6.289 126.199 119.914 -0.006 0.000 2.788 268 V HA 0.082 4.202 4.120 0.000 0.000 0.307 268 V C -0.005 176.084 176.094 -0.008 0.000 1.069 268 V CA 0.200 62.502 62.300 0.003 0.000 1.173 268 V CB 0.518 32.357 31.823 0.027 0.000 0.925 268 V HN 1.013 nan 8.190 nan 0.000 0.492 269 N N 4.920 123.616 118.700 -0.007 0.000 2.617 269 N HA 0.459 5.199 4.740 0.000 0.000 0.263 269 N C 0.369 175.878 175.510 -0.003 0.000 1.074 269 N CA 0.136 53.178 53.050 -0.013 0.000 0.841 269 N CB 1.558 40.032 38.487 -0.022 0.000 1.221 269 N HN 0.712 nan 8.380 nan 0.000 0.529 270 A N 2.237 125.055 122.820 -0.002 0.000 2.015 270 A HA -0.097 4.223 4.320 0.000 0.000 0.219 270 A C 1.794 179.377 177.584 -0.001 0.000 1.163 270 A CA 0.967 53.007 52.037 0.006 0.000 0.646 270 A CB -0.210 18.785 19.000 -0.009 0.000 0.806 270 A HN 0.677 nan 8.150 nan 0.000 0.448 271 E N 0.572 120.763 120.200 -0.015 0.000 2.028 271 E HA -0.131 4.219 4.350 0.000 0.000 0.191 271 E C 2.235 178.841 176.600 0.009 0.000 0.988 271 E CA 1.344 57.737 56.400 -0.011 0.000 0.799 271 E CB -0.370 29.319 29.700 -0.020 0.000 0.755 271 E HN 0.441 nan 8.360 nan 0.000 0.447 272 A N 1.240 124.062 122.820 0.004 0.000 1.933 272 A HA -0.048 4.272 4.320 0.000 0.000 0.218 272 A C 2.376 179.980 177.584 0.034 0.000 1.175 272 A CA 1.996 54.038 52.037 0.008 0.000 0.628 272 A CB -0.629 18.360 19.000 -0.019 0.000 0.814 272 A HN 0.345 nan 8.150 nan 0.000 0.444 273 A N -0.562 122.279 122.820 0.034 0.000 2.121 273 A HA 0.005 4.325 4.320 0.000 0.000 0.218 273 A C 2.015 179.748 177.584 0.249 0.000 1.154 273 A CA 2.100 54.208 52.037 0.118 0.000 0.679 273 A CB -0.746 18.321 19.000 0.112 0.000 0.795 273 A HN 0.808 nan 8.150 nan 0.000 0.458 274 T N -3.474 111.153 114.554 0.122 0.000 3.084 274 T HA 0.318 4.668 4.350 0.000 0.000 0.270 274 T C 0.619 175.344 174.700 0.040 0.000 1.008 274 T CA -0.093 62.043 62.100 0.060 0.000 0.900 274 T CB -0.144 68.735 68.868 0.019 0.000 1.084 274 T HN 0.525 nan 8.240 nan 0.000 0.538 275 R N 0.000 120.544 120.500 0.073 0.000 2.786 275 R HA 0.000 4.340 4.340 0.000 0.000 0.208 275 R CA 0.000 56.132 56.100 0.053 0.000 0.921 275 R CB 0.000 30.330 30.300 0.050 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535