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 3mjg_1_Y DATA FIRST_RESID 34 DATA SEQUENCE VVTPPGPELV LNVSSTFVLT cSGSAPVVWE RMSQEPPQEM AKAQDGTFSS DATA SEQUENCE VLTLTNLTGL DTGEYFcTHN DXXXXXXDER KRLYIFVPDP TVGFLPNDAE DATA SEQUENCE ELFIFLTEIT EITIPcRVTD PQLVVTLHEK KGDVALPVPY DHQRGFSGIF DATA SEQUENCE EDRSYIcKTT IGDREVDSDA YYVYRLQVSS INVSVNAVQT VVRQGENITL DATA SEQUENCE McIVIGNEVV NFEWTYPRKE SGRLVEPVTD FLLDMPYHIR SILHIPSAEL DATA SEQUENCE EDSGTYTcNV TESVNDHQDE KAINITVVE 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 176.093 176.094 -0.001 0.000 1.182 34 V CA 0.000 62.303 62.300 0.004 0.000 1.235 34 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 35 V N 1.925 121.832 119.914 -0.012 0.000 3.188 35 V HA 0.974 5.099 4.120 0.007 0.000 0.305 35 V C -0.348 175.765 176.094 0.031 0.000 1.232 35 V CA -0.240 62.067 62.300 0.013 0.000 1.043 35 V CB 2.768 34.609 31.823 0.030 0.000 1.068 35 V HN 1.162 nan 8.190 nan 0.000 0.439 36 T N -0.212 114.384 114.554 0.070 0.000 2.868 36 T HA 0.731 5.085 4.350 0.007 0.000 0.306 36 T C -3.292 171.493 174.700 0.142 0.000 1.224 36 T CA -1.665 60.527 62.100 0.153 0.000 1.012 36 T CB 2.561 71.548 68.868 0.198 0.000 1.221 36 T HN 0.603 nan 8.240 nan 0.000 0.499 37 P HA 0.502 nan 4.420 nan 0.000 0.295 37 P C -2.587 174.813 177.300 0.167 0.000 1.404 37 P CA -1.567 61.608 63.100 0.124 0.000 0.939 37 P CB 2.023 33.770 31.700 0.078 0.000 1.033 38 P HA 0.269 nan 4.420 nan 0.000 0.233 38 P C 0.368 177.720 177.300 0.086 0.000 1.119 38 P CA 0.556 63.716 63.100 0.100 0.000 0.951 38 P CB 0.538 32.289 31.700 0.086 0.000 1.004 39 G N 0.760 109.612 108.800 0.086 0.000 2.663 39 G HA2 -0.040 3.925 3.960 0.007 0.000 0.686 39 G HA3 -0.040 3.925 3.960 0.007 0.000 0.686 39 G C -2.420 172.508 174.900 0.048 0.000 1.288 39 G CA -0.272 44.867 45.100 0.065 0.000 0.836 39 G HN 0.029 nan 8.290 nan 0.000 0.584 40 P HA 0.231 nan 4.420 nan 0.000 0.242 40 P C 0.301 177.633 177.300 0.053 0.000 1.176 40 P CA 0.852 63.976 63.100 0.041 0.000 0.859 40 P CB 0.603 32.322 31.700 0.031 0.000 1.010 41 E N 1.050 121.288 120.200 0.064 0.000 2.199 41 E HA 0.428 4.782 4.350 0.007 0.000 0.265 41 E C -1.221 175.425 176.600 0.077 0.000 0.882 41 E CA -0.619 55.846 56.400 0.108 0.000 0.759 41 E CB 0.906 30.699 29.700 0.156 0.000 1.148 41 E HN -0.046 nan 8.360 nan 0.000 0.412 42 L N 3.331 124.578 121.223 0.039 0.000 2.346 42 L HA 0.593 4.937 4.340 0.007 0.000 0.276 42 L C -0.759 176.121 176.870 0.016 0.000 1.006 42 L CA -1.337 53.471 54.840 -0.052 0.000 0.817 42 L CB 1.960 43.867 42.059 -0.253 0.000 1.272 42 L HN 0.323 nan 8.230 nan 0.000 0.421 43 V N 4.383 124.293 119.914 -0.006 0.000 2.326 43 V HA 0.434 4.559 4.120 0.007 0.000 0.281 43 V C 0.091 176.145 176.094 -0.066 0.000 1.015 43 V CA -0.282 62.039 62.300 0.036 0.000 0.823 43 V CB 1.444 33.280 31.823 0.021 0.000 1.009 43 V HN 0.530 nan 8.190 nan 0.000 0.436 44 L N 3.488 124.653 121.223 -0.097 0.000 2.352 44 L HA 0.620 4.964 4.340 0.007 0.000 0.269 44 L C 0.033 176.871 176.870 -0.053 0.000 1.034 44 L CA -0.832 53.931 54.840 -0.129 0.000 0.806 44 L CB 1.450 43.369 42.059 -0.234 0.000 1.244 44 L HN 0.468 nan 8.230 nan 0.000 0.447 45 N N -0.501 118.179 118.700 -0.034 0.000 2.493 45 N HA 0.322 5.066 4.740 0.007 0.000 0.275 45 N C -0.664 174.842 175.510 -0.007 0.000 1.186 45 N CA -0.521 52.521 53.050 -0.012 0.000 0.978 45 N CB 1.132 39.618 38.487 -0.002 0.000 1.184 45 N HN 0.222 nan 8.380 nan 0.000 0.487 46 V N 0.951 120.864 119.914 -0.001 0.000 2.872 46 V HA -0.001 4.123 4.120 0.007 0.000 0.307 46 V C 0.947 177.044 176.094 0.005 0.000 1.072 46 V CA 0.331 62.632 62.300 0.003 0.000 1.148 46 V CB 0.624 32.451 31.823 0.006 0.000 0.954 46 V HN 1.029 nan 8.190 nan 0.000 0.490 47 S N 1.094 116.798 115.700 0.006 0.000 3.119 47 S HA -0.240 4.234 4.470 0.007 0.000 0.298 47 S C 0.578 175.184 174.600 0.010 0.000 1.294 47 S CA 0.995 59.200 58.200 0.008 0.000 1.091 47 S CB -2.510 60.695 63.200 0.008 0.000 1.271 47 S HN 1.745 nan 8.310 nan 0.000 0.693 48 S N 0.479 116.187 115.700 0.014 0.000 2.661 48 S HA 0.690 5.164 4.470 0.007 0.000 0.265 48 S C 0.248 174.870 174.600 0.037 0.000 1.225 48 S CA -0.068 58.147 58.200 0.025 0.000 0.986 48 S CB 0.990 64.210 63.200 0.033 0.000 1.008 48 S HN 0.501 nan 8.310 nan 0.000 0.565 49 T N 0.737 115.323 114.554 0.053 0.000 2.940 49 T HA 0.746 5.100 4.350 0.007 0.000 0.288 49 T C -1.237 173.552 174.700 0.150 0.000 1.033 49 T CA -0.259 61.876 62.100 0.059 0.000 1.033 49 T CB 0.663 69.537 68.868 0.010 0.000 1.079 49 T HN 0.563 nan 8.240 nan 0.000 0.496 50 F N 0.528 120.424 119.950 -0.090 0.000 2.703 50 F HA 0.564 5.095 4.527 0.007 0.000 0.308 50 F C -1.831 173.885 175.800 -0.140 0.000 1.126 50 F CA -0.794 57.139 58.000 -0.111 0.000 0.959 50 F CB 1.457 40.377 39.000 -0.135 0.000 1.297 50 F HN 0.346 nan 8.300 nan 0.000 0.441 51 V N 5.225 124.709 119.914 -0.716 0.000 2.588 51 V HA 0.553 4.677 4.120 0.007 0.000 0.304 51 V C -0.870 174.992 176.094 -0.387 0.000 1.042 51 V CA -0.729 61.311 62.300 -0.432 0.000 0.877 51 V CB 1.849 33.453 31.823 -0.364 0.000 0.996 51 V HN 0.582 nan 8.190 nan 0.000 0.425 52 L N 3.993 125.048 121.223 -0.280 0.000 2.333 52 L HA 0.693 5.037 4.340 0.007 0.000 0.280 52 L C 0.083 176.852 176.870 -0.169 0.000 1.004 52 L CA -0.171 54.521 54.840 -0.247 0.000 0.820 52 L CB 2.200 43.886 42.059 -0.621 0.000 1.247 52 L HN 0.615 nan 8.230 nan 0.000 0.416 53 T N 0.456 115.101 114.554 0.152 0.000 2.950 53 T HA 0.541 4.895 4.350 0.007 0.000 0.288 53 T C -0.953 174.086 174.700 0.564 0.000 1.035 53 T CA -0.536 61.741 62.100 0.295 0.000 1.028 53 T CB 2.030 70.980 68.868 0.136 0.000 1.109 53 T HN 0.670 nan 8.240 nan 0.000 0.514 54 c N 2.911 121.762 118.600 0.419 0.000 3.073 54 c HA 0.582 5.156 4.570 0.007 0.000 0.412 54 c C -0.805 173.324 174.090 0.065 0.000 1.040 54 c CA -0.616 55.816 56.329 0.172 0.000 1.254 54 c CB -0.652 41.764 42.510 -0.156 0.000 1.642 54 c HN 1.025 nan 8.230 nan 0.000 0.530 55 S N 4.002 119.722 115.700 0.034 0.000 2.566 55 S HA 1.015 5.489 4.470 0.007 0.000 0.298 55 S C -0.236 174.366 174.600 0.003 0.000 1.083 55 S CA -0.070 58.148 58.200 0.031 0.000 0.978 55 S CB 2.018 65.249 63.200 0.052 0.000 1.073 55 S HN 1.781 nan 8.310 nan 0.000 0.491 56 G N -0.036 108.781 108.800 0.029 0.000 2.677 56 G HA2 0.489 4.453 3.960 0.007 0.000 0.291 56 G HA3 0.489 4.453 3.960 0.007 0.000 0.291 56 G C 0.441 175.439 174.900 0.162 0.000 1.435 56 G CA -0.189 44.947 45.100 0.059 0.000 0.826 56 G HN 1.017 nan 8.290 nan 0.000 0.491 57 S N -0.593 115.222 115.700 0.192 0.000 2.387 57 S HA 0.140 4.614 4.470 0.007 0.000 0.230 57 S C 1.405 176.249 174.600 0.407 0.000 1.035 57 S CA 1.655 59.982 58.200 0.213 0.000 1.014 57 S CB -0.312 62.981 63.200 0.156 0.000 0.836 57 S HN 1.643 nan 8.310 nan 0.000 0.466 58 A N 2.162 125.239 122.820 0.429 0.000 2.247 58 A HA 0.760 5.084 4.320 0.007 0.000 0.313 58 A C -2.740 174.885 177.584 0.069 0.000 1.109 58 A CA -2.326 49.917 52.037 0.343 0.000 0.890 58 A CB -0.130 19.049 19.000 0.299 0.000 1.239 58 A HN 0.251 nan 8.150 nan 0.000 0.506 59 P HA 0.248 nan 4.420 nan 0.000 0.268 59 P C -0.764 176.374 177.300 -0.271 0.000 1.208 59 P CA 0.266 62.988 63.100 -0.631 0.000 0.777 59 P CB 0.599 31.923 31.700 -0.626 0.000 0.875 60 V N 3.372 123.182 119.914 -0.174 0.000 3.007 60 V HA 0.739 4.863 4.120 0.007 0.000 0.311 60 V C -1.070 174.972 176.094 -0.086 0.000 1.120 60 V CA -0.720 61.466 62.300 -0.190 0.000 0.980 60 V CB 2.425 34.130 31.823 -0.196 0.000 1.033 60 V HN 0.428 nan 8.190 nan 0.000 0.429 61 V N 1.729 121.573 119.914 -0.117 0.000 3.048 61 V HA 0.711 4.835 4.120 0.007 0.000 0.303 61 V C -1.497 174.573 176.094 -0.040 0.000 1.214 61 V CA -1.030 61.277 62.300 0.010 0.000 0.984 61 V CB 1.499 33.342 31.823 0.033 0.000 1.054 61 V HN 0.909 nan 8.190 nan 0.000 0.430 62 W N 1.018 122.348 121.300 0.049 0.000 2.436 62 W HA 0.787 5.452 4.660 0.007 0.000 0.347 62 W C 0.279 176.845 176.519 0.079 0.000 1.136 62 W CA -0.084 57.314 57.345 0.088 0.000 1.286 62 W CB 1.164 30.690 29.460 0.110 0.000 1.253 62 W HN 0.887 nan 8.180 nan 0.000 0.617 63 E N 1.247 121.653 120.200 0.342 0.000 2.378 63 E HA 0.402 4.756 4.350 0.007 0.000 0.282 63 E C -1.105 175.594 176.600 0.166 0.000 0.910 63 E CA -1.163 55.350 56.400 0.189 0.000 0.816 63 E CB 1.352 31.099 29.700 0.078 0.000 1.359 63 E HN 0.250 nan 8.360 nan 0.000 0.397 64 R N 5.121 125.661 120.500 0.067 0.000 2.215 64 R HA 0.364 4.708 4.340 0.007 0.000 0.337 64 R C -0.281 175.972 176.300 -0.077 0.000 1.010 64 R CA -0.352 55.684 56.100 -0.106 0.000 0.871 64 R CB 0.361 30.501 30.300 -0.267 0.000 1.134 64 R HN 0.727 nan 8.270 nan 0.000 0.477 65 M N 2.768 122.331 119.600 -0.061 0.000 2.790 65 M HA -0.231 4.253 4.480 0.007 0.000 0.218 65 M C -0.103 176.177 176.300 -0.034 0.000 0.488 65 M CA 1.176 56.451 55.300 -0.043 0.000 0.710 65 M CB -2.913 29.660 32.600 -0.045 0.000 2.629 65 M HN 0.842 nan 8.290 nan 0.000 0.650 66 S N -1.793 113.878 115.700 -0.049 0.000 2.929 66 S HA -0.198 4.277 4.470 0.007 0.000 0.271 66 S C 0.359 174.941 174.600 -0.029 0.000 1.295 66 S CA 1.890 60.055 58.200 -0.058 0.000 1.277 66 S CB -0.598 62.570 63.200 -0.053 0.000 1.557 66 S HN 0.776 nan 8.310 nan 0.000 0.666 67 Q N 0.692 120.485 119.800 -0.010 0.000 2.292 67 Q HA 0.296 4.640 4.340 0.007 0.000 0.270 67 Q C -0.406 175.612 176.000 0.030 0.000 1.024 67 Q CA -0.458 55.348 55.803 0.006 0.000 0.768 67 Q CB 1.769 30.510 28.738 0.004 0.000 1.250 67 Q HN 0.641 nan 8.270 nan 0.000 0.447 68 E N 3.840 124.067 120.200 0.045 0.000 2.366 68 E HA 0.216 4.570 4.350 0.007 0.000 0.266 68 E C -2.061 174.582 176.600 0.071 0.000 1.015 68 E CA -1.155 55.294 56.400 0.082 0.000 0.906 68 E CB 0.345 30.096 29.700 0.086 0.000 0.979 68 E HN 0.208 nan 8.360 nan 0.000 0.443 69 P HA 0.253 nan 4.420 nan 0.000 0.302 69 P C -2.473 174.859 177.300 0.053 0.000 1.307 69 P CA -1.890 61.247 63.100 0.061 0.000 0.754 69 P CB -0.578 31.163 31.700 0.068 0.000 1.298 70 P HA 0.173 nan 4.420 nan 0.000 0.263 70 P C -0.150 177.157 177.300 0.012 0.000 1.247 70 P CA 0.628 63.740 63.100 0.020 0.000 0.876 70 P CB -0.103 31.602 31.700 0.009 0.000 0.928 71 Q N 1.654 121.474 119.800 0.033 0.000 2.633 71 Q HA 0.502 4.846 4.340 0.007 0.000 0.208 71 Q C -0.120 175.900 176.000 0.033 0.000 1.010 71 Q CA -0.813 55.014 55.803 0.038 0.000 0.982 71 Q CB 1.437 30.240 28.738 0.110 0.000 1.334 71 Q HN 0.318 nan 8.270 nan 0.000 0.508 72 E N 0.875 121.106 120.200 0.051 0.000 2.850 72 E HA 0.183 4.537 4.350 0.007 0.000 0.368 72 E C -1.152 175.494 176.600 0.076 0.000 1.116 72 E CA -0.025 56.403 56.400 0.046 0.000 0.787 72 E CB 0.882 30.594 29.700 0.020 0.000 1.561 72 E HN 0.486 nan 8.360 nan 0.000 0.381 73 M N 1.264 120.917 119.600 0.090 0.000 2.248 73 M HA 0.424 4.908 4.480 0.007 0.000 0.337 73 M C 0.090 176.455 176.300 0.108 0.000 1.121 73 M CA 0.523 55.890 55.300 0.112 0.000 1.155 73 M CB 0.841 33.501 32.600 0.101 0.000 1.514 73 M HN 0.462 nan 8.290 nan 0.000 0.452 74 A N 2.368 125.269 122.820 0.135 0.000 2.540 74 A HA 0.611 4.935 4.320 0.007 0.000 0.297 74 A C -1.560 176.101 177.584 0.129 0.000 1.056 74 A CA -1.151 50.953 52.037 0.112 0.000 0.700 74 A CB 1.228 20.267 19.000 0.066 0.000 1.280 74 A HN 0.707 nan 8.150 nan 0.000 0.398 75 K N 1.289 121.742 120.400 0.089 0.000 2.185 75 K HA 0.832 5.156 4.320 0.007 0.000 0.269 75 K C -0.066 176.447 176.600 -0.145 0.000 0.987 75 K CA 0.158 56.394 56.287 -0.084 0.000 0.865 75 K CB 1.642 34.084 32.500 -0.097 0.000 1.090 75 K HN 1.074 nan 8.250 nan 0.000 0.450 76 A N 2.359 125.045 122.820 -0.222 0.000 2.316 76 A HA 0.146 4.471 4.320 0.007 0.000 0.284 76 A C 0.748 178.230 177.584 -0.170 0.000 1.115 76 A CA -0.614 51.333 52.037 -0.149 0.000 0.812 76 A CB 0.770 19.698 19.000 -0.119 0.000 1.064 76 A HN 0.863 nan 8.150 nan 0.000 0.489 77 Q N 0.686 120.423 119.800 -0.104 0.000 2.364 77 Q HA -0.176 4.168 4.340 0.007 0.000 0.209 77 Q C 0.157 176.104 176.000 -0.089 0.000 0.977 77 Q CA 1.985 57.736 55.803 -0.087 0.000 0.885 77 Q CB -0.135 28.572 28.738 -0.053 0.000 0.941 77 Q HN 0.920 nan 8.270 nan 0.000 0.464 78 D N -1.626 118.718 120.400 -0.093 0.000 2.370 78 D HA 0.220 4.864 4.640 0.007 0.000 0.230 78 D C 0.656 176.897 176.300 -0.098 0.000 1.143 78 D CA 0.507 54.461 54.000 -0.076 0.000 0.834 78 D CB -0.383 40.385 40.800 -0.055 0.000 0.944 78 D HN 0.228 nan 8.370 nan 0.000 0.504 79 G N -0.314 108.391 108.800 -0.159 0.000 2.298 79 G HA2 -0.226 3.738 3.960 0.007 0.000 0.287 79 G HA3 -0.226 3.738 3.960 0.007 0.000 0.287 79 G C -0.013 174.756 174.900 -0.219 0.000 1.075 79 G CA 0.208 45.192 45.100 -0.194 0.000 0.960 79 G HN 0.427 nan 8.290 nan 0.000 0.502 80 T N 0.036 114.401 114.554 -0.314 0.000 2.890 80 T HA 0.567 4.921 4.350 0.007 0.000 0.295 80 T C -0.484 174.036 174.700 -0.301 0.000 0.993 80 T CA -0.388 61.587 62.100 -0.208 0.000 0.979 80 T CB 0.655 69.470 68.868 -0.089 0.000 0.967 80 T HN 0.249 nan 8.240 nan 0.000 0.441 81 F N 2.692 122.647 119.950 0.008 0.000 2.399 81 F HA 0.659 5.191 4.527 0.007 0.000 0.334 81 F C 1.102 176.901 175.800 -0.003 0.000 1.097 81 F CA -0.419 57.583 58.000 0.003 0.000 1.076 81 F CB 1.544 40.541 39.000 -0.004 0.000 1.162 81 F HN 0.535 nan 8.300 nan 0.000 0.495 82 S N 0.534 116.358 115.700 0.207 0.000 2.697 82 S HA 0.839 5.313 4.470 0.007 0.000 0.289 82 S C -0.927 173.778 174.600 0.174 0.000 1.149 82 S CA -0.895 57.394 58.200 0.148 0.000 0.850 82 S CB 1.892 65.157 63.200 0.107 0.000 1.151 82 S HN 0.601 nan 8.310 nan 0.000 0.491 83 S N -0.028 115.810 115.700 0.231 0.000 2.566 83 S HA 0.659 5.133 4.470 0.007 0.000 0.273 83 S C -1.252 173.586 174.600 0.396 0.000 1.157 83 S CA -0.359 58.029 58.200 0.312 0.000 0.938 83 S CB 0.912 64.340 63.200 0.379 0.000 1.087 83 S HN 1.833 nan 8.310 nan 0.000 0.474 84 V N 3.228 123.239 119.914 0.162 0.000 2.823 84 V HA 0.903 5.027 4.120 0.007 0.000 0.312 84 V C -0.980 175.014 176.094 -0.167 0.000 1.072 84 V CA -1.043 61.237 62.300 -0.033 0.000 0.937 84 V CB 1.470 33.274 31.823 -0.032 0.000 1.013 84 V HN 1.005 nan 8.190 nan 0.000 0.430 85 L N 0.190 121.201 121.223 -0.354 0.000 2.476 85 L HA 0.776 5.120 4.340 0.007 0.000 0.269 85 L C -0.482 176.244 176.870 -0.241 0.000 0.965 85 L CA -0.423 54.245 54.840 -0.288 0.000 0.845 85 L CB 1.890 43.722 42.059 -0.378 0.000 1.259 85 L HN 0.606 nan 8.230 nan 0.000 0.403 86 T N 4.465 118.935 114.554 -0.140 0.000 2.780 86 T HA 0.522 4.876 4.350 0.007 0.000 0.294 86 T C 0.123 174.782 174.700 -0.069 0.000 0.949 86 T CA -0.133 61.903 62.100 -0.105 0.000 1.074 86 T CB 1.139 69.961 68.868 -0.077 0.000 0.910 86 T HN 0.450 nan 8.240 nan 0.000 0.501 87 L N 4.121 125.315 121.223 -0.049 0.000 2.272 87 L HA 0.323 4.667 4.340 0.007 0.000 0.284 87 L C 0.580 177.449 176.870 -0.002 0.000 1.045 87 L CA -0.517 54.309 54.840 -0.024 0.000 0.842 87 L CB 0.351 42.385 42.059 -0.042 0.000 1.224 87 L HN 0.608 nan 8.230 nan 0.000 0.430 88 T N 2.281 116.833 114.554 -0.004 0.000 2.875 88 T HA 0.187 4.541 4.350 0.007 0.000 0.284 88 T C 0.372 175.076 174.700 0.005 0.000 0.995 88 T CA -0.372 61.729 62.100 0.001 0.000 1.060 88 T CB 0.877 69.743 68.868 -0.004 0.000 0.967 88 T HN 0.640 nan 8.240 nan 0.000 0.476 89 N N 2.647 121.351 118.700 0.007 0.000 2.568 89 N HA -0.164 4.580 4.740 0.007 0.000 0.277 89 N C -0.753 174.762 175.510 0.008 0.000 1.200 89 N CA 0.097 53.152 53.050 0.008 0.000 0.702 89 N CB -1.075 37.416 38.487 0.008 0.000 0.889 89 N HN 0.654 nan 8.380 nan 0.000 0.546 90 L N 1.324 122.551 121.223 0.006 0.000 2.462 90 L HA 0.179 4.524 4.340 0.007 0.000 0.272 90 L C 1.314 178.188 176.870 0.006 0.000 1.166 90 L CA 0.485 55.325 54.840 -0.000 0.000 0.880 90 L CB 0.833 42.883 42.059 -0.014 0.000 1.142 90 L HN 0.440 nan 8.230 nan 0.000 0.473 91 T N 1.415 115.976 114.554 0.012 0.000 2.900 91 T HA 0.418 4.772 4.350 0.007 0.000 0.295 91 T C 1.166 175.882 174.700 0.027 0.000 1.044 91 T CA 0.061 62.172 62.100 0.020 0.000 0.995 91 T CB 1.783 70.665 68.868 0.022 0.000 1.072 91 T HN 0.728 nan 8.240 nan 0.000 0.473 92 G N 2.571 111.392 108.800 0.034 0.000 2.556 92 G HA2 -0.178 3.786 3.960 0.007 0.000 0.220 92 G HA3 -0.178 3.786 3.960 0.007 0.000 0.220 92 G C 1.438 176.369 174.900 0.052 0.000 1.156 92 G CA 1.223 46.353 45.100 0.050 0.000 0.766 92 G HN 0.768 nan 8.290 nan 0.000 0.583 93 L N 0.661 121.912 121.223 0.046 0.000 2.450 93 L HA -0.102 4.242 4.340 0.007 0.000 0.225 93 L C 1.972 178.867 176.870 0.040 0.000 1.145 93 L CA 0.978 55.845 54.840 0.046 0.000 0.801 93 L CB -0.371 41.711 42.059 0.040 0.000 0.924 93 L HN 0.187 nan 8.230 nan 0.000 0.447 94 D N -1.024 119.403 120.400 0.045 0.000 2.213 94 D HA -0.033 4.612 4.640 0.007 0.000 0.205 94 D C 0.911 177.256 176.300 0.075 0.000 0.961 94 D CA 0.407 54.453 54.000 0.075 0.000 0.853 94 D CB -0.094 40.751 40.800 0.074 0.000 0.967 94 D HN 0.194 nan 8.370 nan 0.000 0.496 95 T N 1.151 115.711 114.554 0.010 0.000 2.819 95 T HA 0.343 4.697 4.350 0.007 0.000 0.282 95 T C 0.661 175.231 174.700 -0.216 0.000 1.013 95 T CA 0.850 62.890 62.100 -0.099 0.000 1.159 95 T CB 0.498 69.365 68.868 -0.003 0.000 1.007 95 T HN 0.343 nan 8.240 nan 0.000 0.514 96 G N 2.714 111.188 108.800 -0.543 0.000 2.345 96 G HA2 0.262 4.226 3.960 0.007 0.000 0.285 96 G HA3 0.262 4.226 3.960 0.007 0.000 0.285 96 G C -1.700 172.745 174.900 -0.758 0.000 1.297 96 G CA -1.027 43.663 45.100 -0.684 0.000 0.875 96 G HN 0.578 nan 8.290 nan 0.000 0.506 97 E N -0.260 119.687 120.200 -0.422 0.000 2.289 97 E HA 0.469 4.823 4.350 0.007 0.000 0.278 97 E C -1.351 175.066 176.600 -0.306 0.000 1.032 97 E CA 0.103 56.356 56.400 -0.245 0.000 0.854 97 E CB 1.059 30.790 29.700 0.052 0.000 1.046 97 E HN 0.348 nan 8.360 nan 0.000 0.409 98 Y N 2.375 122.525 120.300 -0.249 0.000 2.326 98 Y HA 0.321 4.875 4.550 0.006 0.000 0.329 98 Y C -0.613 175.249 175.900 -0.063 0.000 0.973 98 Y CA -0.706 57.414 58.100 0.033 0.000 1.162 98 Y CB 0.715 39.233 38.460 0.097 0.000 1.147 98 Y HN 0.399 nan 8.280 nan 0.000 0.456 99 F N 1.067 121.151 119.950 0.223 0.000 2.525 99 F HA 0.709 5.239 4.527 0.006 0.000 0.346 99 F C -0.141 175.567 175.800 -0.153 0.000 1.072 99 F CA -1.440 56.591 58.000 0.051 0.000 1.033 99 F CB 1.292 40.291 39.000 -0.001 0.000 1.324 99 F HN 0.397 nan 8.300 nan 0.000 0.491 100 c N 1.728 120.232 118.600 -0.160 0.000 2.522 100 c HA 0.660 5.234 4.570 0.007 0.000 0.344 100 c C 0.027 173.959 174.090 -0.263 0.000 1.104 100 c CA -0.061 55.923 56.329 -0.575 0.000 1.317 100 c CB -0.550 41.328 42.510 -1.054 0.000 1.896 100 c HN 0.977 nan 8.230 nan 0.000 0.443 101 T N 1.341 115.777 114.554 -0.198 0.000 2.923 101 T HA 0.498 4.852 4.350 0.007 0.000 0.282 101 T C 0.214 174.831 174.700 -0.137 0.000 1.137 101 T CA -0.070 61.975 62.100 -0.092 0.000 0.958 101 T CB 0.505 69.350 68.868 -0.037 0.000 1.961 101 T HN 0.712 nan 8.240 nan 0.000 0.586 102 H N 0.694 119.718 119.070 -0.076 0.000 2.779 102 H HA 0.485 5.045 4.556 0.007 0.000 0.230 102 H C -0.541 174.739 175.328 -0.079 0.000 1.365 102 H CA -0.400 55.604 56.048 -0.073 0.000 1.086 102 H CB -0.175 29.553 29.762 -0.056 0.000 2.038 102 H HN 0.506 nan 8.280 nan 0.000 0.558 103 N N 0.668 119.364 118.700 -0.006 0.000 2.469 103 N HA 0.059 4.803 4.740 0.007 0.000 0.286 103 N C -0.617 174.860 175.510 -0.056 0.000 1.275 103 N CA -0.758 52.279 53.050 -0.023 0.000 0.790 103 N CB 2.296 40.775 38.487 -0.015 0.000 1.446 103 N HN 0.297 nan 8.380 nan 0.000 0.501 112 E N 1.128 121.339 120.200 0.018 0.000 2.081 112 E HA 0.557 4.911 4.350 0.007 0.000 0.276 112 E C -0.080 176.559 176.600 0.066 0.000 0.950 112 E CA -0.215 56.208 56.400 0.038 0.000 0.776 112 E CB 0.951 30.665 29.700 0.024 0.000 1.094 112 E HN 0.366 nan 8.360 nan 0.000 0.402 113 R N 1.146 121.693 120.500 0.079 0.000 2.929 113 R HA 0.632 4.976 4.340 0.007 0.000 0.259 113 R C -0.831 175.517 176.300 0.080 0.000 1.141 113 R CA -1.192 54.958 56.100 0.083 0.000 0.991 113 R CB 1.132 31.498 30.300 0.110 0.000 1.287 113 R HN -0.085 nan 8.270 nan 0.000 0.450 114 K N 1.670 122.094 120.400 0.040 0.000 2.450 114 K HA 0.308 4.632 4.320 0.007 0.000 0.257 114 K C -0.932 175.637 176.600 -0.052 0.000 0.953 114 K CA -0.659 55.626 56.287 -0.003 0.000 0.844 114 K CB 2.029 34.498 32.500 -0.052 0.000 1.103 114 K HN 0.671 nan 8.250 nan 0.000 0.429 115 R N 2.089 122.521 120.500 -0.115 0.000 2.407 115 R HA 0.608 4.952 4.340 0.007 0.000 0.303 115 R C -0.653 175.519 176.300 -0.212 0.000 0.981 115 R CA -0.901 54.939 56.100 -0.433 0.000 0.905 115 R CB 0.527 30.354 30.300 -0.789 0.000 1.099 115 R HN 0.097 nan 8.270 nan 0.000 0.459 116 L N 2.605 123.730 121.223 -0.163 0.000 2.342 116 L HA 0.438 4.782 4.340 0.007 0.000 0.271 116 L C -0.997 175.868 176.870 -0.008 0.000 1.008 116 L CA -0.972 53.860 54.840 -0.014 0.000 0.818 116 L CB 1.334 43.436 42.059 0.071 0.000 1.296 116 L HN 0.578 nan 8.230 nan 0.000 0.427 117 Y N 2.517 122.755 120.300 -0.104 0.000 2.341 117 Y HA 0.711 5.265 4.550 0.007 0.000 0.338 117 Y C -0.664 175.099 175.900 -0.229 0.000 0.965 117 Y CA -0.548 57.453 58.100 -0.166 0.000 1.108 117 Y CB 1.333 39.664 38.460 -0.215 0.000 1.180 117 Y HN 0.428 nan 8.280 nan 0.000 0.458 118 I N 6.471 126.714 120.570 -0.545 0.000 2.406 118 I HA 0.294 4.468 4.170 0.007 0.000 0.290 118 I C -1.319 174.531 176.117 -0.445 0.000 0.999 118 I CA -0.643 60.410 61.300 -0.411 0.000 1.124 118 I CB 1.230 38.930 38.000 -0.501 0.000 1.289 118 I HN 0.444 nan 8.210 nan 0.000 0.441 119 F N 5.592 125.513 119.950 -0.048 0.000 2.388 119 F HA 0.384 4.915 4.527 0.006 0.000 0.358 119 F C 0.145 175.916 175.800 -0.049 0.000 1.122 119 F CA -0.696 57.309 58.000 0.009 0.000 1.056 119 F CB 1.631 40.663 39.000 0.053 0.000 1.155 119 F HN 0.035 nan 8.300 nan 0.000 0.461 120 V N 5.525 125.522 119.914 0.138 0.000 2.204 120 V HA 0.240 4.364 4.120 0.007 0.000 0.264 120 V C -2.284 173.857 176.094 0.079 0.000 1.106 120 V CA -2.002 60.334 62.300 0.060 0.000 0.947 120 V CB 0.378 32.210 31.823 0.015 0.000 1.164 120 V HN 0.490 nan 8.190 nan 0.000 0.461 121 P HA -0.028 nan 4.420 nan 0.000 0.243 121 P C -0.366 176.949 177.300 0.025 0.000 1.134 121 P CA 0.737 63.862 63.100 0.043 0.000 1.109 121 P CB -0.053 31.652 31.700 0.009 0.000 1.140 122 D N 4.566 124.984 120.400 0.031 0.000 2.453 122 D HA 0.142 4.786 4.640 0.007 0.000 0.238 122 D C -1.447 174.860 176.300 0.011 0.000 1.088 122 D CA -2.392 51.620 54.000 0.020 0.000 0.854 122 D CB 1.436 42.252 40.800 0.027 0.000 1.076 122 D HN 0.147 nan 8.370 nan 0.000 0.533 123 P HA -0.080 nan 4.420 nan 0.000 0.236 123 P C 0.838 178.140 177.300 0.004 0.000 1.172 123 P CA 0.737 63.837 63.100 -0.002 0.000 0.759 123 P CB -0.005 31.694 31.700 -0.002 0.000 0.843 124 T N -3.724 110.836 114.554 0.010 0.000 3.145 124 T HA 0.284 4.638 4.350 0.007 0.000 0.255 124 T C 0.251 174.964 174.700 0.021 0.000 1.039 124 T CA -0.330 61.779 62.100 0.015 0.000 0.928 124 T CB -0.323 68.555 68.868 0.016 0.000 1.029 124 T HN -0.180 nan 8.240 nan 0.000 0.554 125 V N 1.017 120.942 119.914 0.019 0.000 2.567 125 V HA 0.680 4.804 4.120 0.007 0.000 0.298 125 V C 1.022 177.119 176.094 0.006 0.000 1.047 125 V CA -0.761 61.556 62.300 0.028 0.000 0.880 125 V CB 1.322 33.169 31.823 0.040 0.000 1.009 125 V HN 0.455 nan 8.190 nan 0.000 0.429 126 G N 3.553 112.360 108.800 0.013 0.000 3.056 126 G HA2 0.230 4.195 3.960 0.007 0.000 0.175 126 G HA3 0.230 4.195 3.960 0.007 0.000 0.175 126 G C -0.134 174.704 174.900 -0.105 0.000 1.894 126 G CA -0.064 44.998 45.100 -0.063 0.000 0.910 126 G HN 0.415 nan 8.290 nan 0.000 0.462 127 F N 1.044 121.054 119.950 0.100 0.000 2.427 127 F HA 0.306 4.836 4.527 0.005 0.000 0.352 127 F C 0.673 176.547 175.800 0.123 0.000 1.100 127 F CA -0.745 57.333 58.000 0.130 0.000 1.191 127 F CB 1.030 40.115 39.000 0.143 0.000 1.128 127 F HN -0.104 nan 8.300 nan 0.000 0.533 128 L N 6.559 127.958 121.223 0.292 0.000 2.700 128 L HA -0.003 4.341 4.340 0.007 0.000 0.272 128 L C -1.687 175.308 176.870 0.207 0.000 1.176 128 L CA -1.024 53.943 54.840 0.212 0.000 0.961 128 L CB -0.825 41.354 42.059 0.201 0.000 1.249 128 L HN 0.352 nan 8.230 nan 0.000 0.487 129 P HA 0.025 nan 4.420 nan 0.000 0.265 129 P C -0.901 176.462 177.300 0.104 0.000 1.187 129 P CA -0.076 63.095 63.100 0.117 0.000 0.766 129 P CB 0.619 32.370 31.700 0.084 0.000 0.820 130 N N 0.057 118.807 118.700 0.083 0.000 2.357 130 N HA 0.326 5.070 4.740 0.007 0.000 0.284 130 N C -1.215 174.321 175.510 0.043 0.000 1.236 130 N CA -0.989 52.109 53.050 0.080 0.000 0.774 130 N CB 0.224 38.787 38.487 0.127 0.000 1.534 130 N HN 0.133 nan 8.380 nan 0.000 0.478 131 D N -0.536 119.897 120.400 0.054 0.000 2.429 131 D HA 0.209 4.854 4.640 0.007 0.000 0.233 131 D C 0.866 177.188 176.300 0.036 0.000 1.202 131 D CA 0.259 54.289 54.000 0.050 0.000 0.879 131 D CB 0.377 41.216 40.800 0.065 0.000 1.212 131 D HN 0.711 nan 8.370 nan 0.000 0.465 132 A N 1.174 124.028 122.820 0.056 0.000 2.016 132 A HA -0.131 4.193 4.320 0.007 0.000 0.217 132 A C 1.833 179.532 177.584 0.190 0.000 1.162 132 A CA 1.098 53.180 52.037 0.076 0.000 0.662 132 A CB -0.484 18.600 19.000 0.140 0.000 0.812 132 A HN 0.714 nan 8.150 nan 0.000 0.450 133 E N -0.179 120.133 120.200 0.187 0.000 2.347 133 E HA -0.150 4.204 4.350 0.007 0.000 0.196 133 E C 1.248 177.986 176.600 0.229 0.000 1.008 133 E CA 0.905 57.448 56.400 0.238 0.000 0.852 133 E CB 0.081 29.865 29.700 0.139 0.000 0.783 133 E HN 0.509 nan 8.360 nan 0.000 0.505 134 E N 0.048 120.340 120.200 0.152 0.000 2.190 134 E HA -0.071 4.283 4.350 0.007 0.000 0.191 134 E C 1.834 178.526 176.600 0.153 0.000 0.978 134 E CA 0.250 56.746 56.400 0.160 0.000 0.839 134 E CB -0.050 29.738 29.700 0.147 0.000 0.787 134 E HN 0.248 nan 8.360 nan 0.000 0.473 135 L N -0.066 121.126 121.223 -0.053 0.000 2.275 135 L HA -0.024 4.321 4.340 0.007 0.000 0.215 135 L C 0.449 177.135 176.870 -0.306 0.000 1.119 135 L CA 1.003 55.638 54.840 -0.342 0.000 0.790 135 L CB -0.358 41.319 42.059 -0.636 0.000 0.919 135 L HN -0.061 nan 8.230 nan 0.000 0.443 136 F N -0.774 119.319 119.950 0.239 0.000 2.436 136 F HA 0.423 4.953 4.527 0.006 0.000 0.340 136 F C 0.249 176.210 175.800 0.268 0.000 1.113 136 F CA -0.612 57.559 58.000 0.285 0.000 1.022 136 F CB 0.863 40.169 39.000 0.511 0.000 1.128 136 F HN -0.316 nan 8.300 nan 0.000 0.466 137 I N 4.716 125.433 120.570 0.245 0.000 2.428 137 I HA 0.258 4.432 4.170 0.007 0.000 0.279 137 I C -1.069 175.069 176.117 0.035 0.000 1.040 137 I CA -0.391 61.019 61.300 0.184 0.000 1.171 137 I CB 0.423 38.491 38.000 0.113 0.000 1.312 137 I HN 0.362 nan 8.210 nan 0.000 0.470 138 F N 6.241 126.292 119.950 0.168 0.000 2.404 138 F HA 0.612 5.143 4.527 0.006 0.000 0.339 138 F C 0.109 175.976 175.800 0.111 0.000 1.105 138 F CA -0.499 57.578 58.000 0.129 0.000 1.087 138 F CB 1.188 40.191 39.000 0.006 0.000 1.143 138 F HN 0.142 nan 8.300 nan 0.000 0.491 139 L N 1.919 123.286 121.223 0.240 0.000 2.388 139 L HA 0.435 4.779 4.340 0.007 0.000 0.264 139 L C 0.464 177.420 176.870 0.144 0.000 0.998 139 L CA -0.620 54.320 54.840 0.167 0.000 0.817 139 L CB 2.203 44.340 42.059 0.130 0.000 1.338 139 L HN 0.541 nan 8.230 nan 0.000 0.414 140 T N -0.762 113.850 114.554 0.097 0.000 3.057 140 T HA 0.081 4.435 4.350 0.007 0.000 0.254 140 T C 0.198 174.925 174.700 0.045 0.000 1.094 140 T CA 0.406 62.542 62.100 0.060 0.000 1.088 140 T CB -0.013 68.876 68.868 0.034 0.000 0.934 140 T HN 0.740 nan 8.240 nan 0.000 0.497 141 E N 0.043 120.275 120.200 0.053 0.000 2.442 141 E HA 0.277 4.631 4.350 0.007 0.000 0.278 141 E C -1.618 175.011 176.600 0.047 0.000 1.082 141 E CA -0.973 55.452 56.400 0.042 0.000 0.861 141 E CB 0.636 30.353 29.700 0.029 0.000 1.462 141 E HN -0.153 nan 8.360 nan 0.000 0.458 142 I N 2.074 122.667 120.570 0.037 0.000 2.505 142 I HA 0.279 4.453 4.170 0.007 0.000 0.287 142 I C 0.636 176.771 176.117 0.030 0.000 1.104 142 I CA 0.542 61.862 61.300 0.034 0.000 1.387 142 I CB -0.570 37.443 38.000 0.022 0.000 1.404 142 I HN 0.727 nan 8.210 nan 0.000 0.528 143 T N 2.193 116.768 114.554 0.036 0.000 2.769 143 T HA 0.395 4.749 4.350 0.007 0.000 0.306 143 T C -0.571 174.150 174.700 0.034 0.000 1.400 143 T CA -0.995 61.124 62.100 0.032 0.000 1.007 143 T CB 1.541 70.433 68.868 0.041 0.000 1.392 143 T HN 0.516 nan 8.240 nan 0.000 0.500 144 E N 0.031 120.246 120.200 0.025 0.000 2.418 144 E HA 0.514 4.868 4.350 0.007 0.000 0.261 144 E C -0.769 175.873 176.600 0.070 0.000 1.070 144 E CA -0.253 56.161 56.400 0.024 0.000 0.931 144 E CB 0.365 30.074 29.700 0.014 0.000 0.954 144 E HN 0.531 nan 8.360 nan 0.000 0.439 145 I N 1.789 122.432 120.570 0.122 0.000 2.934 145 I HA 0.309 4.483 4.170 0.007 0.000 0.306 145 I C -0.737 175.487 176.117 0.179 0.000 1.110 145 I CA -0.808 60.594 61.300 0.169 0.000 1.019 145 I CB 2.663 40.824 38.000 0.269 0.000 1.227 145 I HN 0.429 nan 8.210 nan 0.000 0.434 146 T N 4.961 119.571 114.554 0.092 0.000 2.848 146 T HA 0.520 4.875 4.350 0.007 0.000 0.285 146 T C -0.490 174.178 174.700 -0.053 0.000 0.995 146 T CA -0.350 61.782 62.100 0.053 0.000 0.970 146 T CB 1.539 70.427 68.868 0.033 0.000 0.976 146 T HN 0.158 nan 8.240 nan 0.000 0.441 147 I N 5.028 125.526 120.570 -0.120 0.000 2.361 147 I HA 0.264 4.439 4.170 0.007 0.000 0.282 147 I C -1.895 174.059 176.117 -0.271 0.000 1.075 147 I CA -3.433 57.636 61.300 -0.386 0.000 1.205 147 I CB 0.564 38.225 38.000 -0.565 0.000 1.406 147 I HN 0.349 nan 8.210 nan 0.000 0.481 148 P HA -0.052 nan 4.420 nan 0.000 0.272 148 P C 0.252 177.616 177.300 0.107 0.000 1.542 148 P CA 0.052 63.158 63.100 0.009 0.000 0.846 148 P CB -0.861 30.896 31.700 0.094 0.000 1.782 149 c N -0.029 118.626 118.600 0.092 0.000 2.246 149 c HA 0.640 5.214 4.570 0.007 0.000 0.329 149 c C 0.397 174.786 174.090 0.499 0.000 1.221 149 c CA -1.168 55.330 56.329 0.281 0.000 1.697 149 c CB -0.281 42.274 42.510 0.075 0.000 2.312 149 c HN 0.190 nan 8.230 nan 0.000 0.509 150 R N 2.557 123.372 120.500 0.524 0.000 2.778 150 R HA 0.847 5.191 4.340 0.007 0.000 0.277 150 R C -0.051 176.506 176.300 0.428 0.000 0.977 150 R CA -0.630 55.757 56.100 0.478 0.000 0.950 150 R CB 1.924 32.433 30.300 0.348 0.000 1.165 150 R HN 0.761 nan 8.270 nan 0.000 0.474 151 V N -1.989 118.129 119.914 0.340 0.000 3.234 151 V HA 0.510 4.634 4.120 0.007 0.000 0.317 151 V C 0.972 177.242 176.094 0.292 0.000 1.147 151 V CA -0.336 62.051 62.300 0.146 0.000 1.037 151 V CB 1.550 33.388 31.823 0.025 0.000 1.148 151 V HN 1.009 nan 8.190 nan 0.000 0.455 152 T N -3.500 111.166 114.554 0.187 0.000 3.023 152 T HA 0.138 4.492 4.350 0.007 0.000 0.249 152 T C 0.341 175.181 174.700 0.234 0.000 1.050 152 T CA 0.832 63.092 62.100 0.266 0.000 1.088 152 T CB -0.051 68.900 68.868 0.137 0.000 0.946 152 T HN 0.711 nan 8.240 nan 0.000 0.480 153 D N 2.257 122.689 120.400 0.054 0.000 2.392 153 D HA 0.403 5.048 4.640 0.007 0.000 0.228 153 D C -2.086 174.059 176.300 -0.258 0.000 1.074 153 D CA -2.759 51.186 54.000 -0.092 0.000 0.838 153 D CB 2.005 42.768 40.800 -0.061 0.000 1.067 153 D HN -0.090 nan 8.370 nan 0.000 0.511 154 P HA -0.135 nan 4.420 nan 0.000 0.222 154 P C 0.737 177.634 177.300 -0.672 0.000 1.142 154 P CA 0.976 63.522 63.100 -0.923 0.000 0.788 154 P CB 0.301 31.433 31.700 -0.947 0.000 0.767 155 Q N -1.335 118.266 119.800 -0.331 0.000 2.320 155 Q HA 0.156 4.500 4.340 0.007 0.000 0.201 155 Q C 0.560 176.526 176.000 -0.056 0.000 0.910 155 Q CA 0.045 55.740 55.803 -0.180 0.000 0.946 155 Q CB 0.013 28.675 28.738 -0.127 0.000 1.062 155 Q HN 0.386 nan 8.270 nan 0.000 0.503 156 L N 1.080 122.305 121.223 0.003 0.000 2.380 156 L HA 0.160 4.504 4.340 0.007 0.000 0.273 156 L C -0.018 176.943 176.870 0.152 0.000 1.138 156 L CA -0.503 54.376 54.840 0.065 0.000 0.832 156 L CB 1.117 43.197 42.059 0.035 0.000 1.124 156 L HN -0.194 nan 8.230 nan 0.000 0.454 157 V N 5.101 125.054 119.914 0.066 0.000 2.372 157 V HA 0.145 4.270 4.120 0.007 0.000 0.261 157 V C 0.156 176.251 176.094 0.001 0.000 1.055 157 V CA -0.387 61.944 62.300 0.050 0.000 0.930 157 V CB 1.075 32.925 31.823 0.046 0.000 1.031 157 V HN 0.380 nan 8.190 nan 0.000 0.479 158 V N 5.122 124.961 119.914 -0.126 0.000 2.370 158 V HA 0.530 4.654 4.120 0.007 0.000 0.283 158 V C 0.492 176.587 176.094 0.001 0.000 1.023 158 V CA -0.367 61.827 62.300 -0.177 0.000 0.857 158 V CB 1.868 33.295 31.823 -0.660 0.000 0.985 158 V HN 0.958 nan 8.190 nan 0.000 0.443 159 T N 3.216 117.899 114.554 0.216 0.000 2.940 159 T HA 0.729 5.083 4.350 0.007 0.000 0.288 159 T C -0.609 174.091 174.700 0.001 0.000 1.033 159 T CA -0.725 61.510 62.100 0.224 0.000 1.033 159 T CB 1.973 70.958 68.868 0.195 0.000 1.079 159 T HN 0.447 nan 8.240 nan 0.000 0.496 160 L N 2.288 123.150 121.223 -0.602 0.000 2.307 160 L HA 0.550 4.895 4.340 0.007 0.000 0.284 160 L C -0.685 175.869 176.870 -0.527 0.000 1.023 160 L CA -0.738 53.578 54.840 -0.873 0.000 0.810 160 L CB 0.923 41.996 42.059 -1.642 0.000 1.231 160 L HN 0.834 nan 8.230 nan 0.000 0.423 161 H N 2.782 121.739 119.070 -0.187 0.000 2.928 161 H HA 0.328 4.889 4.556 0.007 0.000 0.371 161 H C -1.153 174.176 175.328 0.002 0.000 1.186 161 H CA -0.898 55.112 56.048 -0.063 0.000 1.134 161 H CB 2.164 31.884 29.762 -0.071 0.000 1.824 161 H HN 0.553 nan 8.280 nan 0.000 0.554 162 E N 1.191 121.439 120.200 0.080 0.000 2.366 162 E HA 0.023 4.377 4.350 0.007 0.000 0.266 162 E C 0.935 177.453 176.600 -0.136 0.000 1.051 162 E CA -0.321 55.976 56.400 -0.172 0.000 0.884 162 E CB 2.012 31.595 29.700 -0.195 0.000 1.006 162 E HN 0.476 nan 8.360 nan 0.000 0.417 163 K N 1.712 121.969 120.400 -0.238 0.000 2.044 163 K HA -0.216 4.108 4.320 0.007 0.000 0.224 163 K C 0.147 176.683 176.600 -0.106 0.000 1.056 163 K CA 1.629 57.814 56.287 -0.170 0.000 0.962 163 K CB 0.163 32.539 32.500 -0.207 0.000 0.730 163 K HN 0.149 nan 8.250 nan 0.000 0.453 164 K N 0.755 121.095 120.400 -0.099 0.000 2.291 164 K HA 0.296 4.620 4.320 0.007 0.000 0.242 164 K C -0.527 176.047 176.600 -0.044 0.000 1.098 164 K CA -0.062 56.187 56.287 -0.063 0.000 1.036 164 K CB 1.091 33.559 32.500 -0.053 0.000 1.655 164 K HN 0.410 nan 8.250 nan 0.000 0.432 165 G N 0.783 109.571 108.800 -0.020 0.000 2.732 165 G HA2 0.286 4.250 3.960 0.007 0.000 0.296 165 G HA3 0.286 4.250 3.960 0.007 0.000 0.296 165 G C -0.602 174.343 174.900 0.075 0.000 1.448 165 G CA -0.546 44.568 45.100 0.022 0.000 0.911 165 G HN 0.109 nan 8.290 nan 0.000 0.528 166 D N -0.458 119.994 120.400 0.088 0.000 2.431 166 D HA 0.107 4.751 4.640 0.007 0.000 0.235 166 D C 1.559 178.007 176.300 0.248 0.000 0.980 166 D CA 0.424 54.496 54.000 0.120 0.000 0.912 166 D CB 0.450 41.279 40.800 0.049 0.000 1.056 166 D HN 0.318 nan 8.370 nan 0.000 0.494 167 V N 1.726 121.718 119.914 0.130 0.000 2.673 167 V HA 0.320 4.444 4.120 0.007 0.000 0.303 167 V C 0.700 176.739 176.094 -0.092 0.000 1.046 167 V CA -0.678 61.653 62.300 0.052 0.000 1.126 167 V CB 0.675 32.502 31.823 0.006 0.000 0.934 167 V HN 0.159 nan 8.190 nan 0.000 0.487 168 A N 5.919 128.611 122.820 -0.213 0.000 2.371 168 A HA 0.640 4.965 4.320 0.007 0.000 0.257 168 A C -0.242 177.165 177.584 -0.294 0.000 1.089 168 A CA -0.502 51.215 52.037 -0.534 0.000 0.794 168 A CB 0.146 18.967 19.000 -0.298 0.000 1.029 168 A HN 0.798 nan 8.150 nan 0.000 0.488 169 L N 3.091 124.121 121.223 -0.322 0.000 2.334 169 L HA 0.368 4.712 4.340 0.007 0.000 0.277 169 L C -1.610 175.198 176.870 -0.103 0.000 1.075 169 L CA -1.674 53.066 54.840 -0.165 0.000 0.804 169 L CB 1.221 43.202 42.059 -0.130 0.000 1.174 169 L HN 0.571 nan 8.230 nan 0.000 0.438 170 P HA 0.151 nan 4.420 nan 0.000 0.230 170 P C -0.829 176.466 177.300 -0.010 0.000 1.791 170 P CA 0.034 63.120 63.100 -0.023 0.000 1.020 170 P CB 0.207 31.889 31.700 -0.031 0.000 1.977 171 V N 4.154 124.101 119.914 0.056 0.000 2.604 171 V HA 0.395 4.519 4.120 0.007 0.000 0.305 171 V C -2.031 174.224 176.094 0.269 0.000 1.043 171 V CA -2.101 60.273 62.300 0.123 0.000 0.888 171 V CB 2.276 34.195 31.823 0.160 0.000 0.995 171 V HN 0.282 nan 8.190 nan 0.000 0.429 172 P HA 0.210 nan 4.420 nan 0.000 0.276 172 P C -1.564 175.801 177.300 0.108 0.000 1.230 172 P CA -0.150 63.027 63.100 0.129 0.000 0.776 172 P CB 0.681 32.409 31.700 0.047 0.000 0.888 173 Y N 2.203 122.390 120.300 -0.188 0.000 2.360 173 Y HA 0.364 4.918 4.550 0.006 0.000 0.337 173 Y C -0.327 175.381 175.900 -0.320 0.000 1.039 173 Y CA -0.664 57.126 58.100 -0.517 0.000 1.109 173 Y CB 1.329 39.266 38.460 -0.872 0.000 1.201 173 Y HN 0.278 nan 8.280 nan 0.000 0.458 174 D N 3.882 123.694 120.400 -0.981 0.000 2.454 174 D HA 0.140 4.784 4.640 0.007 0.000 0.247 174 D C 0.220 175.983 176.300 -0.895 0.000 1.129 174 D CA -0.282 53.337 54.000 -0.636 0.000 0.877 174 D CB 0.407 40.982 40.800 -0.374 0.000 1.082 174 D HN 0.805 nan 8.370 nan 0.000 0.537 175 H N 1.664 120.346 119.070 -0.646 0.000 2.520 175 H HA -0.114 4.446 4.556 0.007 0.000 0.295 175 H C 1.350 176.614 175.328 -0.106 0.000 1.096 175 H CA 1.511 57.378 56.048 -0.301 0.000 1.249 175 H CB 0.294 30.002 29.762 -0.091 0.000 1.365 175 H HN 0.481 nan 8.280 nan 0.000 0.556 176 Q N -0.806 118.874 119.800 -0.199 0.000 2.402 176 Q HA 0.142 4.486 4.340 0.007 0.000 0.206 176 Q C 1.482 177.306 176.000 -0.294 0.000 0.919 176 Q CA 0.415 55.903 55.803 -0.525 0.000 0.923 176 Q CB 0.637 28.904 28.738 -0.785 0.000 1.048 176 Q HN 0.437 nan 8.270 nan 0.000 0.515 177 R N -1.612 118.731 120.500 -0.262 0.000 2.573 177 R HA 0.275 4.619 4.340 0.007 0.000 0.224 177 R C 0.510 176.709 176.300 -0.169 0.000 0.904 177 R CA 0.436 56.443 56.100 -0.155 0.000 0.995 177 R CB 1.644 31.866 30.300 -0.130 0.000 1.430 177 R HN 0.185 nan 8.270 nan 0.000 0.631 178 G N 0.904 109.449 108.800 -0.424 0.000 2.378 178 G HA2 -0.181 3.783 3.960 0.007 0.000 0.198 178 G HA3 -0.181 3.783 3.960 0.007 0.000 0.198 178 G C -1.171 173.524 174.900 -0.342 0.000 1.223 178 G CA -0.921 43.981 45.100 -0.330 0.000 1.088 178 G HN 0.016 nan 8.290 nan 0.000 0.530 179 F N 1.607 121.640 119.950 0.138 0.000 2.404 179 F HA 0.643 5.174 4.527 0.006 0.000 0.345 179 F C 0.871 176.717 175.800 0.077 0.000 1.110 179 F CA -0.031 58.061 58.000 0.153 0.000 1.130 179 F CB 2.110 41.191 39.000 0.135 0.000 1.129 179 F HN 0.343 nan 8.300 nan 0.000 0.500 180 S N 1.649 117.492 115.700 0.239 0.000 2.605 180 S HA 0.848 5.322 4.470 0.007 0.000 0.308 180 S C 0.068 174.734 174.600 0.110 0.000 1.113 180 S CA -0.639 57.657 58.200 0.160 0.000 1.049 180 S CB 1.592 64.823 63.200 0.053 0.000 1.001 180 S HN 1.015 nan 8.310 nan 0.000 0.480 181 G N 1.544 110.381 108.800 0.061 0.000 2.510 181 G HA2 0.534 4.498 3.960 0.007 0.000 0.277 181 G HA3 0.534 4.498 3.960 0.007 0.000 0.277 181 G C -1.926 172.728 174.900 -0.411 0.000 1.223 181 G CA -0.640 44.312 45.100 -0.247 0.000 0.887 181 G HN 0.755 nan 8.290 nan 0.000 0.485 182 I N -1.812 118.342 120.570 -0.694 0.000 2.474 182 I HA 0.909 5.083 4.170 0.007 0.000 0.294 182 I C -1.172 174.439 176.117 -0.844 0.000 1.005 182 I CA -1.246 59.756 61.300 -0.496 0.000 1.113 182 I CB 1.521 39.376 38.000 -0.243 0.000 1.289 182 I HN 0.331 nan 8.210 nan 0.000 0.436 183 F N 1.474 121.387 119.950 -0.061 0.000 2.650 183 F HA 0.642 5.174 4.527 0.008 0.000 0.320 183 F C 0.221 176.041 175.800 0.034 0.000 1.091 183 F CA -0.751 57.224 58.000 -0.043 0.000 0.962 183 F CB 1.537 40.444 39.000 -0.154 0.000 1.363 183 F HN 0.467 nan 8.300 nan 0.000 0.482 184 E N -0.162 120.238 120.200 0.333 0.000 2.232 184 E HA 0.239 4.593 4.350 0.007 0.000 0.265 184 E C -1.416 175.305 176.600 0.202 0.000 1.001 184 E CA -0.915 55.601 56.400 0.193 0.000 0.870 184 E CB 0.910 30.692 29.700 0.137 0.000 1.175 184 E HN 0.362 nan 8.360 nan 0.000 0.407 185 D N 2.521 122.972 120.400 0.085 0.000 2.429 185 D HA 0.100 4.744 4.640 0.007 0.000 0.253 185 D C -0.157 176.149 176.300 0.009 0.000 1.294 185 D CA 0.699 54.718 54.000 0.031 0.000 1.063 185 D CB 0.056 40.805 40.800 -0.085 0.000 1.096 185 D HN 0.195 nan 8.370 nan 0.000 0.516 186 R N -0.115 120.392 120.500 0.013 0.000 2.962 186 R HA 0.538 4.882 4.340 0.007 0.000 0.256 186 R C -0.497 175.608 176.300 -0.324 0.000 1.199 186 R CA -0.910 55.086 56.100 -0.173 0.000 1.012 186 R CB 1.165 31.272 30.300 -0.321 0.000 1.289 186 R HN 0.262 nan 8.270 nan 0.000 0.462 187 S N 0.001 115.355 115.700 -0.576 0.000 2.501 187 S HA 0.657 5.132 4.470 0.007 0.000 0.301 187 S C -1.168 172.924 174.600 -0.846 0.000 1.096 187 S CA -0.580 57.179 58.200 -0.736 0.000 1.063 187 S CB 0.882 63.579 63.200 -0.838 0.000 1.042 187 S HN 0.427 nan 8.310 nan 0.000 0.494 188 Y N 1.118 121.209 120.300 -0.348 0.000 2.602 188 Y HA 0.760 5.313 4.550 0.006 0.000 0.342 188 Y C 0.107 175.911 175.900 -0.161 0.000 1.029 188 Y CA -1.292 56.657 58.100 -0.251 0.000 1.080 188 Y CB 1.810 40.065 38.460 -0.342 0.000 1.284 188 Y HN 0.933 nan 8.280 nan 0.000 0.485 189 I N -1.745 118.842 120.570 0.028 0.000 3.006 189 I HA 0.829 5.003 4.170 0.007 0.000 0.306 189 I C -1.494 174.584 176.117 -0.065 0.000 1.250 189 I CA -0.802 60.489 61.300 -0.015 0.000 0.996 189 I CB 2.123 40.076 38.000 -0.078 0.000 1.261 189 I HN 0.565 nan 8.210 nan 0.000 0.442 190 c N 2.202 120.700 118.600 -0.170 0.000 2.470 190 c HA 0.791 5.365 4.570 0.007 0.000 0.341 190 c C -0.145 173.898 174.090 -0.077 0.000 1.190 190 c CA -0.490 55.758 56.329 -0.136 0.000 1.904 190 c CB 1.480 43.864 42.510 -0.209 0.000 2.354 190 c HN 0.879 nan 8.230 nan 0.000 0.509 191 K N 0.423 120.933 120.400 0.183 0.000 2.464 191 K HA 0.707 5.031 4.320 0.007 0.000 0.253 191 K C -0.907 175.893 176.600 0.334 0.000 0.933 191 K CA 0.051 56.472 56.287 0.223 0.000 0.801 191 K CB 2.069 34.559 32.500 -0.017 0.000 1.271 191 K HN 0.828 nan 8.250 nan 0.000 0.430 192 T N 0.410 115.133 114.554 0.281 0.000 2.816 192 T HA 0.448 4.802 4.350 0.007 0.000 0.299 192 T C -1.399 173.331 174.700 0.050 0.000 1.230 192 T CA -0.487 61.678 62.100 0.109 0.000 1.007 192 T CB 1.752 70.567 68.868 -0.088 0.000 1.289 192 T HN 0.484 nan 8.240 nan 0.000 0.508 193 T N 2.963 117.523 114.554 0.011 0.000 3.155 193 T HA 0.473 4.827 4.350 0.007 0.000 0.384 193 T C -0.207 174.485 174.700 -0.014 0.000 1.351 193 T CA -0.293 61.810 62.100 0.006 0.000 1.198 193 T CB -0.532 68.344 68.868 0.013 0.000 1.106 193 T HN 0.434 nan 8.240 nan 0.000 0.564 194 I N 2.841 123.399 120.570 -0.021 0.000 2.325 194 I HA 0.442 4.617 4.170 0.007 0.000 0.291 194 I C 1.446 177.556 176.117 -0.012 0.000 1.019 194 I CA 0.183 61.467 61.300 -0.028 0.000 1.302 194 I CB 0.752 38.728 38.000 -0.040 0.000 1.401 194 I HN 0.801 nan 8.210 nan 0.000 0.485 195 G N 5.629 114.422 108.800 -0.011 0.000 4.766 195 G HA2 -0.358 3.606 3.960 0.007 0.000 0.314 195 G HA3 -0.358 3.606 3.960 0.007 0.000 0.314 195 G C 0.556 175.454 174.900 -0.002 0.000 1.427 195 G CA 0.798 45.895 45.100 -0.005 0.000 1.024 195 G HN 0.663 nan 8.290 nan 0.000 0.754 196 D N 0.112 120.512 120.400 0.001 0.000 2.601 196 D HA 0.139 4.783 4.640 0.007 0.000 0.350 196 D C 0.478 176.781 176.300 0.005 0.000 1.386 196 D CA 0.030 54.032 54.000 0.003 0.000 0.929 196 D CB 0.311 41.113 40.800 0.002 0.000 1.456 196 D HN 0.602 nan 8.370 nan 0.000 0.430 197 R N 1.000 121.504 120.500 0.006 0.000 2.460 197 R HA 0.469 4.814 4.340 0.007 0.000 0.303 197 R C -0.194 176.115 176.300 0.016 0.000 0.968 197 R CA -0.628 55.479 56.100 0.010 0.000 0.889 197 R CB 1.959 32.266 30.300 0.012 0.000 1.123 197 R HN 0.048 nan 8.270 nan 0.000 0.455 198 E N 1.836 122.047 120.200 0.018 0.000 2.338 198 E HA 0.187 4.541 4.350 0.007 0.000 0.272 198 E C -0.602 176.026 176.600 0.048 0.000 1.029 198 E CA -0.215 56.202 56.400 0.028 0.000 0.872 198 E CB 1.455 31.161 29.700 0.011 0.000 1.015 198 E HN 0.183 nan 8.360 nan 0.000 0.417 199 V N 3.390 123.359 119.914 0.091 0.000 2.680 199 V HA 0.277 4.401 4.120 0.007 0.000 0.309 199 V C -0.498 175.742 176.094 0.244 0.000 1.052 199 V CA -0.933 61.458 62.300 0.152 0.000 0.908 199 V CB 2.063 33.983 31.823 0.162 0.000 1.001 199 V HN 0.602 nan 8.190 nan 0.000 0.431 200 D N 2.187 122.688 120.400 0.167 0.000 2.408 200 D HA 0.415 5.059 4.640 0.007 0.000 0.243 200 D C 0.247 176.554 176.300 0.012 0.000 1.075 200 D CA -0.049 53.990 54.000 0.065 0.000 0.832 200 D CB 2.175 42.965 40.800 -0.017 0.000 1.162 200 D HN 0.688 nan 8.370 nan 0.000 0.515 201 S N 2.067 117.608 115.700 -0.265 0.000 2.632 201 S HA 0.107 4.581 4.470 0.007 0.000 0.254 201 S C 0.501 175.006 174.600 -0.159 0.000 1.291 201 S CA -0.441 57.568 58.200 -0.319 0.000 0.974 201 S CB 0.975 63.699 63.200 -0.793 0.000 1.016 201 S HN 0.289 nan 8.310 nan 0.000 0.579 202 D N 0.596 120.896 120.400 -0.166 0.000 2.314 202 D HA 0.470 5.114 4.640 0.007 0.000 0.252 202 D C 0.054 176.204 176.300 -0.250 0.000 1.295 202 D CA 0.374 54.249 54.000 -0.207 0.000 0.995 202 D CB 0.279 40.903 40.800 -0.293 0.000 1.125 202 D HN 0.809 nan 8.370 nan 0.000 0.537 203 A N -0.051 122.600 122.820 -0.281 0.000 2.317 203 A HA 0.511 4.836 4.320 0.007 0.000 0.327 203 A C -1.355 175.965 177.584 -0.440 0.000 1.178 203 A CA -0.486 51.382 52.037 -0.281 0.000 0.817 203 A CB 0.473 19.325 19.000 -0.247 0.000 1.189 203 A HN 0.384 nan 8.150 nan 0.000 0.489 204 Y N 0.074 120.159 120.300 -0.358 0.000 2.457 204 Y HA 0.589 5.144 4.550 0.009 0.000 0.333 204 Y C -0.841 174.789 175.900 -0.450 0.000 1.119 204 Y CA -0.232 57.700 58.100 -0.279 0.000 1.143 204 Y CB 1.558 39.910 38.460 -0.180 0.000 1.230 204 Y HN 0.583 nan 8.280 nan 0.000 0.469 205 Y N 0.350 120.659 120.300 0.016 0.000 2.338 205 Y HA 0.528 5.082 4.550 0.006 0.000 0.333 205 Y C -0.607 175.324 175.900 0.052 0.000 0.968 205 Y CA -1.245 56.888 58.100 0.054 0.000 1.123 205 Y CB 1.395 39.932 38.460 0.129 0.000 1.165 205 Y HN 0.234 nan 8.280 nan 0.000 0.452 206 V N 4.251 124.259 119.914 0.156 0.000 2.567 206 V HA 0.300 4.424 4.120 0.007 0.000 0.289 206 V C -1.033 175.103 176.094 0.071 0.000 1.049 206 V CA -0.838 61.520 62.300 0.097 0.000 0.969 206 V CB 1.272 33.176 31.823 0.135 0.000 0.995 206 V HN 0.756 nan 8.190 nan 0.000 0.471 207 Y N 4.363 124.557 120.300 -0.178 0.000 2.330 207 Y HA 0.550 5.104 4.550 0.007 0.000 0.324 207 Y C -0.112 175.722 175.900 -0.110 0.000 1.093 207 Y CA -0.861 57.110 58.100 -0.215 0.000 1.103 207 Y CB 1.310 39.410 38.460 -0.600 0.000 1.183 207 Y HN 0.578 nan 8.280 nan 0.000 0.433 208 R N 5.861 126.453 120.500 0.153 0.000 2.295 208 R HA 0.429 4.773 4.340 0.007 0.000 0.324 208 R C -0.949 175.503 176.300 0.253 0.000 0.968 208 R CA -0.865 55.345 56.100 0.183 0.000 0.837 208 R CB 1.168 31.519 30.300 0.084 0.000 1.133 208 R HN 0.483 nan 8.270 nan 0.000 0.450 209 L N 2.312 123.707 121.223 0.287 0.000 2.467 209 L HA 0.071 4.415 4.340 0.007 0.000 0.270 209 L C 0.496 177.435 176.870 0.115 0.000 1.205 209 L CA 0.259 55.244 54.840 0.241 0.000 0.828 209 L CB 0.338 42.485 42.059 0.147 0.000 1.101 209 L HN 0.555 nan 8.230 nan 0.000 0.479 210 Q N 1.636 121.472 119.800 0.060 0.000 2.360 210 Q HA 0.475 4.819 4.340 0.007 0.000 0.254 210 Q C -1.082 174.907 176.000 -0.019 0.000 0.975 210 Q CA 0.034 55.848 55.803 0.018 0.000 0.912 210 Q CB 1.199 29.938 28.738 0.002 0.000 1.212 210 Q HN 0.428 nan 8.270 nan 0.000 0.452 211 V N 3.575 123.483 119.914 -0.010 0.000 2.962 211 V HA 0.971 5.095 4.120 0.007 0.000 0.313 211 V C -1.160 174.918 176.094 -0.026 0.000 1.099 211 V CA 0.510 62.784 62.300 -0.043 0.000 0.971 211 V CB 2.397 34.178 31.823 -0.069 0.000 1.028 211 V HN 1.080 nan 8.190 nan 0.000 0.430 212 S N 2.246 117.922 115.700 -0.039 0.000 2.654 212 S HA 0.423 4.897 4.470 0.007 0.000 0.267 212 S C -0.508 174.138 174.600 0.076 0.000 1.151 212 S CA -0.157 58.052 58.200 0.016 0.000 0.873 212 S CB 0.766 63.982 63.200 0.028 0.000 1.181 212 S HN 1.940 nan 8.310 nan 0.000 0.489 213 S N 0.385 116.165 115.700 0.132 0.000 2.579 213 S HA 0.590 5.065 4.470 0.007 0.000 0.275 213 S C -0.107 174.555 174.600 0.103 0.000 1.345 213 S CA -0.626 57.686 58.200 0.186 0.000 1.031 213 S CB -0.382 62.866 63.200 0.081 0.000 0.892 213 S HN 0.671 nan 8.310 nan 0.000 0.529 214 I N 2.402 123.028 120.570 0.094 0.000 2.362 214 I HA 0.342 4.516 4.170 0.007 0.000 0.289 214 I C -0.808 175.305 176.117 -0.006 0.000 0.994 214 I CA -0.674 60.640 61.300 0.023 0.000 1.158 214 I CB 1.236 39.242 38.000 0.009 0.000 1.315 214 I HN 0.727 nan 8.210 nan 0.000 0.451 215 N N 5.280 123.973 118.700 -0.012 0.000 2.410 215 N HA 0.413 5.157 4.740 0.007 0.000 0.287 215 N C -1.069 174.435 175.510 -0.009 0.000 1.044 215 N CA -0.563 52.480 53.050 -0.010 0.000 0.881 215 N CB 2.536 41.023 38.487 0.001 0.000 1.405 215 N HN 0.125 nan 8.380 nan 0.000 0.490 216 V N 1.042 120.947 119.914 -0.014 0.000 2.509 216 V HA 0.476 4.600 4.120 0.007 0.000 0.284 216 V C 0.066 176.172 176.094 0.019 0.000 1.047 216 V CA -0.332 61.965 62.300 -0.004 0.000 0.952 216 V CB 1.523 33.326 31.823 -0.035 0.000 0.988 216 V HN 0.739 nan 8.190 nan 0.000 0.469 217 S N 4.349 120.076 115.700 0.045 0.000 2.532 217 S HA 0.502 4.977 4.470 0.007 0.000 0.256 217 S C -0.660 173.981 174.600 0.068 0.000 1.298 217 S CA -0.643 57.589 58.200 0.053 0.000 1.166 217 S CB 0.597 63.835 63.200 0.063 0.000 1.022 217 S HN 0.770 nan 8.310 nan 0.000 0.480 218 V N 3.161 123.111 119.914 0.060 0.000 2.617 218 V HA 0.711 4.836 4.120 0.007 0.000 0.298 218 V C -0.008 176.135 176.094 0.081 0.000 1.048 218 V CA -0.624 61.728 62.300 0.087 0.000 0.964 218 V CB 1.262 33.136 31.823 0.085 0.000 1.004 218 V HN 0.902 nan 8.190 nan 0.000 0.466 219 N N 1.305 120.062 118.700 0.094 0.000 3.020 219 N HA 0.770 5.514 4.740 0.007 0.000 0.248 219 N C -1.420 174.121 175.510 0.052 0.000 1.480 219 N CA -0.232 52.855 53.050 0.061 0.000 0.874 219 N CB 2.179 40.695 38.487 0.048 0.000 1.433 219 N HN 1.208 nan 8.380 nan 0.000 0.530 220 A N 0.405 123.235 122.820 0.017 0.000 2.572 220 A HA 0.451 4.776 4.320 0.007 0.000 0.295 220 A C 0.636 178.210 177.584 -0.017 0.000 1.072 220 A CA -0.531 51.497 52.037 -0.015 0.000 0.691 220 A CB 1.279 20.246 19.000 -0.055 0.000 1.291 220 A HN 0.362 nan 8.150 nan 0.000 0.404 221 V N 0.624 120.524 119.914 -0.024 0.000 2.453 221 V HA -0.152 3.972 4.120 0.007 0.000 0.252 221 V C 0.831 176.913 176.094 -0.020 0.000 1.068 221 V CA 2.564 64.854 62.300 -0.018 0.000 1.070 221 V CB -1.136 30.677 31.823 -0.016 0.000 0.664 221 V HN 0.950 nan 8.190 nan 0.000 0.461 222 Q N -2.104 117.677 119.800 -0.032 0.000 2.507 222 Q HA 0.159 4.503 4.340 0.007 0.000 0.248 222 Q C 0.177 176.149 176.000 -0.047 0.000 0.941 222 Q CA 0.394 56.179 55.803 -0.031 0.000 1.003 222 Q CB 0.756 29.478 28.738 -0.026 0.000 1.517 222 Q HN 0.220 nan 8.270 nan 0.000 0.443 223 T N -1.340 113.192 114.554 -0.037 0.000 3.072 223 T HA 0.102 4.456 4.350 0.007 0.000 0.266 223 T C 0.488 175.163 174.700 -0.041 0.000 1.127 223 T CA 0.852 62.926 62.100 -0.044 0.000 1.107 223 T CB 0.044 68.901 68.868 -0.019 0.000 0.910 223 T HN 0.343 nan 8.240 nan 0.000 0.513 224 V N 2.153 122.047 119.914 -0.032 0.000 2.380 224 V HA 0.563 4.688 4.120 0.007 0.000 0.286 224 V C -0.482 175.595 176.094 -0.028 0.000 1.015 224 V CA -0.921 61.365 62.300 -0.025 0.000 0.834 224 V CB 1.532 33.348 31.823 -0.012 0.000 1.009 224 V HN 0.235 nan 8.190 nan 0.000 0.428 225 V N 4.895 124.789 119.914 -0.034 0.000 2.815 225 V HA 0.594 4.718 4.120 0.007 0.000 0.314 225 V C 0.139 176.219 176.094 -0.023 0.000 1.064 225 V CA -1.057 61.223 62.300 -0.034 0.000 0.952 225 V CB 2.427 34.218 31.823 -0.053 0.000 1.020 225 V HN 0.780 nan 8.190 nan 0.000 0.439 226 R N 1.368 121.856 120.500 -0.020 0.000 2.532 226 R HA 0.405 4.749 4.340 0.007 0.000 0.272 226 R C -0.085 176.206 176.300 -0.015 0.000 1.032 226 R CA -0.705 55.387 56.100 -0.014 0.000 1.089 226 R CB 0.820 31.113 30.300 -0.011 0.000 1.098 226 R HN 0.869 nan 8.270 nan 0.000 0.526 227 Q N 0.233 120.027 119.800 -0.010 0.000 2.304 227 Q HA 0.106 4.450 4.340 0.007 0.000 0.301 227 Q C 0.448 176.440 176.000 -0.012 0.000 1.063 227 Q CA 0.558 56.355 55.803 -0.009 0.000 0.947 227 Q CB 0.305 29.040 28.738 -0.004 0.000 1.201 227 Q HN 0.876 nan 8.270 nan 0.000 0.389 228 G N 1.602 110.392 108.800 -0.016 0.000 2.153 228 G HA2 -0.277 3.687 3.960 0.007 0.000 0.252 228 G HA3 -0.277 3.687 3.960 0.007 0.000 0.252 228 G C -0.304 174.583 174.900 -0.022 0.000 0.994 228 G CA 0.489 45.579 45.100 -0.017 0.000 0.698 228 G HN 0.717 nan 8.290 nan 0.000 0.521 229 E N -0.658 119.524 120.200 -0.030 0.000 2.390 229 E HA 0.477 4.831 4.350 0.007 0.000 0.249 229 E C -0.478 176.086 176.600 -0.060 0.000 0.981 229 E CA -1.186 55.195 56.400 -0.032 0.000 0.860 229 E CB 0.596 30.281 29.700 -0.026 0.000 1.278 229 E HN 0.115 nan 8.360 nan 0.000 0.416 230 N N 0.823 119.492 118.700 -0.052 0.000 2.455 230 N HA 0.293 5.037 4.740 0.007 0.000 0.280 230 N C -0.809 174.620 175.510 -0.135 0.000 1.055 230 N CA -0.071 52.916 53.050 -0.105 0.000 0.961 230 N CB 0.664 39.196 38.487 0.075 0.000 1.121 230 N HN 0.315 nan 8.380 nan 0.000 0.476 231 I N 1.322 121.742 120.570 -0.251 0.000 2.361 231 I HA 0.105 4.279 4.170 0.007 0.000 0.282 231 I C 0.361 176.344 176.117 -0.223 0.000 1.075 231 I CA -0.417 60.747 61.300 -0.227 0.000 1.205 231 I CB 0.628 38.481 38.000 -0.245 0.000 1.406 231 I HN 0.351 nan 8.210 nan 0.000 0.481 232 T N 6.687 121.179 114.554 -0.103 0.000 2.772 232 T HA 0.680 5.034 4.350 0.007 0.000 0.288 232 T C -0.698 173.949 174.700 -0.089 0.000 0.994 232 T CA -0.403 61.674 62.100 -0.038 0.000 0.951 232 T CB 0.522 69.443 68.868 0.088 0.000 0.933 232 T HN 0.209 nan 8.240 nan 0.000 0.447 233 L N 4.565 125.707 121.223 -0.135 0.000 2.330 233 L HA 0.720 5.064 4.340 0.007 0.000 0.271 233 L C -0.037 176.852 176.870 0.030 0.000 1.013 233 L CA -0.717 54.098 54.840 -0.042 0.000 0.816 233 L CB 2.048 44.105 42.059 -0.002 0.000 1.287 233 L HN 0.686 nan 8.230 nan 0.000 0.435 234 M N 2.332 122.019 119.600 0.144 0.000 2.106 234 M HA 0.336 4.820 4.480 0.007 0.000 0.288 234 M C -1.333 175.105 176.300 0.229 0.000 0.941 234 M CA -0.088 55.306 55.300 0.157 0.000 0.934 234 M CB 1.916 34.557 32.600 0.068 0.000 1.551 234 M HN 0.567 nan 8.290 nan 0.000 0.437 235 c N 6.298 125.081 118.600 0.305 0.000 2.246 235 c HA 0.673 5.247 4.570 0.007 0.000 0.329 235 c C -0.273 173.944 174.090 0.212 0.000 1.221 235 c CA -0.457 55.997 56.329 0.208 0.000 1.697 235 c CB -0.918 41.639 42.510 0.079 0.000 2.312 235 c HN 0.846 nan 8.230 nan 0.000 0.509 236 I N 6.225 126.903 120.570 0.182 0.000 2.441 236 I HA 0.604 4.778 4.170 0.007 0.000 0.295 236 I C -0.273 175.946 176.117 0.170 0.000 0.994 236 I CA -0.456 60.960 61.300 0.193 0.000 1.144 236 I CB 1.727 39.816 38.000 0.150 0.000 1.314 236 I HN 0.354 nan 8.210 nan 0.000 0.445 237 V N 7.835 127.860 119.914 0.184 0.000 2.760 237 V HA 0.612 4.737 4.120 0.007 0.000 0.309 237 V C -1.416 174.716 176.094 0.063 0.000 1.077 237 V CA -0.465 61.885 62.300 0.083 0.000 0.910 237 V CB 2.371 34.194 31.823 -0.001 0.000 1.008 237 V HN 0.662 nan 8.190 nan 0.000 0.424 238 I N 6.002 126.565 120.570 -0.012 0.000 2.545 238 I HA 0.831 5.005 4.170 0.007 0.000 0.292 238 I C 0.607 176.691 176.117 -0.055 0.000 1.040 238 I CA 0.632 61.868 61.300 -0.107 0.000 1.068 238 I CB 1.915 39.687 38.000 -0.380 0.000 1.251 238 I HN 1.002 nan 8.210 nan 0.000 0.424 239 G N 5.528 114.326 108.800 -0.004 0.000 3.180 239 G HA2 -0.198 3.766 3.960 0.007 0.000 0.197 239 G HA3 -0.198 3.766 3.960 0.007 0.000 0.197 239 G C -0.441 174.486 174.900 0.045 0.000 1.149 239 G CA -0.414 44.700 45.100 0.023 0.000 0.847 239 G HN 0.570 nan 8.290 nan 0.000 0.469 240 N N 0.740 119.452 118.700 0.021 0.000 2.509 240 N HA 0.567 5.311 4.740 0.007 0.000 0.287 240 N C 0.630 176.085 175.510 -0.091 0.000 1.121 240 N CA 0.027 53.056 53.050 -0.036 0.000 0.977 240 N CB 2.184 40.632 38.487 -0.064 0.000 1.167 240 N HN 0.429 nan 8.380 nan 0.000 0.476 241 E N 0.695 120.728 120.200 -0.277 0.000 2.030 241 E HA 0.014 4.368 4.350 0.007 0.000 0.189 241 E C -0.185 176.252 176.600 -0.272 0.000 0.974 241 E CA 0.371 56.355 56.400 -0.693 0.000 0.807 241 E CB 0.366 29.646 29.700 -0.699 0.000 0.771 241 E HN 0.294 nan 8.360 nan 0.000 0.451 242 V N 3.094 122.916 119.914 -0.154 0.000 2.304 242 V HA 0.407 4.531 4.120 0.007 0.000 0.269 242 V C -0.415 175.643 176.094 -0.060 0.000 1.036 242 V CA -0.463 61.800 62.300 -0.061 0.000 0.840 242 V CB 0.814 32.592 31.823 -0.074 0.000 1.036 242 V HN 0.143 nan 8.190 nan 0.000 0.466 243 V N 3.885 123.774 119.914 -0.041 0.000 2.864 243 V HA 0.707 4.832 4.120 0.007 0.000 0.314 243 V C -0.492 175.521 176.094 -0.136 0.000 1.073 243 V CA -0.915 61.302 62.300 -0.138 0.000 0.956 243 V CB 1.993 33.659 31.823 -0.261 0.000 1.023 243 V HN 0.890 nan 8.190 nan 0.000 0.435 244 N N 1.739 120.331 118.700 -0.179 0.000 2.456 244 N HA 0.640 5.384 4.740 0.007 0.000 0.296 244 N C -1.526 173.867 175.510 -0.196 0.000 1.102 244 N CA -0.472 52.524 53.050 -0.090 0.000 0.924 244 N CB 1.369 39.827 38.487 -0.049 0.000 1.186 244 N HN 0.707 nan 8.380 nan 0.000 0.492 245 F N 0.860 120.809 119.950 -0.002 0.000 2.493 245 F HA 0.333 4.864 4.527 0.007 0.000 0.329 245 F C -0.038 175.751 175.800 -0.019 0.000 1.126 245 F CA -0.695 57.281 58.000 -0.040 0.000 0.937 245 F CB 1.901 40.916 39.000 0.024 0.000 1.146 245 F HN 0.421 nan 8.300 nan 0.000 0.442 246 E N 3.800 124.055 120.200 0.092 0.000 2.244 246 E HA 0.265 4.619 4.350 0.007 0.000 0.260 246 E C -1.903 174.705 176.600 0.013 0.000 0.884 246 E CA -0.671 55.787 56.400 0.096 0.000 0.777 246 E CB 1.065 30.802 29.700 0.062 0.000 1.197 246 E HN 0.541 nan 8.360 nan 0.000 0.416 247 W N 2.874 124.256 121.300 0.136 0.000 2.335 247 W HA 0.316 4.980 4.660 0.007 0.000 0.307 247 W C 0.213 176.889 176.519 0.261 0.000 1.117 247 W CA -0.479 56.942 57.345 0.127 0.000 1.228 247 W CB 1.972 31.415 29.460 -0.028 0.000 1.240 247 W HN 0.267 nan 8.180 nan 0.000 0.468 248 T N 4.748 119.567 114.554 0.441 0.000 2.792 248 T HA 0.628 4.983 4.350 0.007 0.000 0.280 248 T C -1.008 173.925 174.700 0.388 0.000 0.990 248 T CA -0.302 62.008 62.100 0.350 0.000 0.960 248 T CB 0.285 69.234 68.868 0.136 0.000 0.939 248 T HN 0.307 nan 8.240 nan 0.000 0.439 249 Y N 2.404 122.633 120.300 -0.120 0.000 2.840 249 Y HA 0.651 5.205 4.550 0.007 0.000 0.324 249 Y C -2.603 173.095 175.900 -0.336 0.000 1.378 249 Y CA -2.532 55.318 58.100 -0.417 0.000 1.077 249 Y CB -0.212 37.819 38.460 -0.715 0.000 1.361 249 Y HN 0.274 nan 8.280 nan 0.000 0.459 250 P HA 0.020 nan 4.420 nan 0.000 0.214 250 P C 0.941 178.091 177.300 -0.250 0.000 1.162 250 P CA 1.864 64.822 63.100 -0.236 0.000 0.871 250 P CB 0.187 31.825 31.700 -0.103 0.000 0.783 251 R N -0.154 120.236 120.500 -0.183 0.000 2.391 251 R HA 0.015 4.359 4.340 0.007 0.000 0.225 251 R C 1.610 177.709 176.300 -0.335 0.000 1.079 251 R CA 0.362 56.389 56.100 -0.122 0.000 1.147 251 R CB -0.309 30.046 30.300 0.092 0.000 1.103 251 R HN 0.085 nan 8.270 nan 0.000 0.499 252 K N 0.347 120.306 120.400 -0.735 0.000 2.107 252 K HA -0.043 4.281 4.320 0.007 0.000 0.211 252 K C 0.036 176.435 176.600 -0.334 0.000 1.024 252 K CA 0.224 56.036 56.287 -0.791 0.000 0.953 252 K CB 0.050 31.840 32.500 -1.184 0.000 0.831 252 K HN -0.005 nan 8.250 nan 0.000 0.454 253 E N 1.233 121.270 120.200 -0.271 0.000 2.465 253 E HA -0.056 4.298 4.350 0.007 0.000 0.260 253 E C -0.896 175.637 176.600 -0.112 0.000 0.980 253 E CA 0.669 56.978 56.400 -0.150 0.000 0.927 253 E CB 0.433 30.059 29.700 -0.122 0.000 0.934 253 E HN 0.376 nan 8.360 nan 0.000 0.459 254 S N 2.679 118.333 115.700 -0.076 0.000 3.436 254 S HA -0.106 4.368 4.470 0.007 0.000 0.393 254 S C -0.281 174.287 174.600 -0.053 0.000 0.914 254 S CA 0.805 58.973 58.200 -0.053 0.000 1.317 254 S CB -1.751 61.422 63.200 -0.045 0.000 0.920 254 S HN 1.221 nan 8.310 nan 0.000 0.564 255 G N 2.371 111.142 108.800 -0.049 0.000 2.378 255 G HA2 0.405 4.369 3.960 0.007 0.000 0.302 255 G HA3 0.405 4.369 3.960 0.007 0.000 0.302 255 G C -0.763 174.123 174.900 -0.022 0.000 1.669 255 G CA -0.439 44.639 45.100 -0.036 0.000 0.920 255 G HN 0.947 nan 8.290 nan 0.000 0.697 256 R N 0.961 121.461 120.500 -0.000 0.000 2.501 256 R HA 0.249 4.593 4.340 0.007 0.000 0.319 256 R C 0.461 176.791 176.300 0.050 0.000 0.913 256 R CA -0.160 55.952 56.100 0.019 0.000 1.104 256 R CB -0.328 29.984 30.300 0.019 0.000 0.901 256 R HN 0.476 nan 8.270 nan 0.000 0.407 257 L N 1.904 123.169 121.223 0.070 0.000 2.479 257 L HA 0.418 4.762 4.340 0.007 0.000 0.248 257 L C 0.168 177.131 176.870 0.155 0.000 1.205 257 L CA -0.916 54.028 54.840 0.174 0.000 0.817 257 L CB 0.063 42.228 42.059 0.176 0.000 1.162 257 L HN 0.332 nan 8.230 nan 0.000 0.486 258 V N -0.932 119.090 119.914 0.181 0.000 2.630 258 V HA 0.388 4.512 4.120 0.007 0.000 0.305 258 V C 0.003 176.063 176.094 -0.056 0.000 1.046 258 V CA -0.681 61.612 62.300 -0.013 0.000 0.934 258 V CB 1.405 33.123 31.823 -0.176 0.000 1.003 258 V HN 0.762 nan 8.190 nan 0.000 0.451 259 E N 5.002 125.159 120.200 -0.071 0.000 2.081 259 E HA 0.332 4.686 4.350 0.007 0.000 0.281 259 E C -2.346 174.172 176.600 -0.136 0.000 0.986 259 E CA -1.508 54.854 56.400 -0.064 0.000 0.796 259 E CB 1.389 31.070 29.700 -0.032 0.000 1.085 259 E HN 0.523 nan 8.360 nan 0.000 0.398 260 P HA 0.123 nan 4.420 nan 0.000 0.274 260 P C -0.599 176.613 177.300 -0.147 0.000 1.237 260 P CA -0.389 62.563 63.100 -0.246 0.000 0.793 260 P CB 1.148 32.730 31.700 -0.197 0.000 0.977 261 V N 1.583 121.394 119.914 -0.172 0.000 2.349 261 V HA 0.202 4.326 4.120 0.007 0.000 0.284 261 V C 0.792 176.785 176.094 -0.167 0.000 1.014 261 V CA -0.367 61.854 62.300 -0.133 0.000 0.826 261 V CB 1.248 33.001 31.823 -0.117 0.000 1.009 261 V HN 0.763 nan 8.190 nan 0.000 0.431 262 T N 3.110 117.560 114.554 -0.173 0.000 2.849 262 T HA 0.481 4.835 4.350 0.007 0.000 0.284 262 T C -0.817 173.727 174.700 -0.260 0.000 1.004 262 T CA -0.017 61.928 62.100 -0.258 0.000 1.021 262 T CB 1.258 69.984 68.868 -0.236 0.000 1.013 262 T HN 0.803 nan 8.240 nan 0.000 0.527 263 D N 0.406 120.578 120.400 -0.380 0.000 2.706 263 D HA 0.304 4.948 4.640 0.007 0.000 0.225 263 D C -1.841 174.202 176.300 -0.429 0.000 1.241 263 D CA -0.563 53.248 54.000 -0.314 0.000 0.784 263 D CB 0.919 41.644 40.800 -0.125 0.000 1.521 263 D HN 0.418 nan 8.370 nan 0.000 0.461 264 F N 2.896 122.895 119.950 0.081 0.000 2.388 264 F HA 0.379 4.910 4.527 0.007 0.000 0.358 264 F C 1.436 177.258 175.800 0.037 0.000 1.122 264 F CA -0.709 57.342 58.000 0.085 0.000 1.056 264 F CB 1.142 40.186 39.000 0.073 0.000 1.155 264 F HN 0.222 nan 8.300 nan 0.000 0.461 265 L N 1.755 123.092 121.223 0.190 0.000 1.938 265 L HA -0.040 4.305 4.340 0.007 0.000 0.212 265 L C 0.301 177.188 176.870 0.028 0.000 1.085 265 L CA 0.956 55.840 54.840 0.073 0.000 0.760 265 L CB -0.449 41.624 42.059 0.024 0.000 0.888 265 L HN 0.341 nan 8.230 nan 0.000 0.433 266 L N -0.887 120.347 121.223 0.018 0.000 2.365 266 L HA 0.232 4.576 4.340 0.007 0.000 0.267 266 L C 0.111 176.933 176.870 -0.079 0.000 1.033 266 L CA 0.374 55.200 54.840 -0.024 0.000 0.802 266 L CB 1.044 43.082 42.059 -0.035 0.000 1.267 266 L HN -0.009 nan 8.230 nan 0.000 0.457 267 D N -1.291 119.003 120.400 -0.177 0.000 2.479 267 D HA 0.095 4.740 4.640 0.007 0.000 0.221 267 D C 1.510 177.593 176.300 -0.362 0.000 1.104 267 D CA 0.128 53.866 54.000 -0.436 0.000 0.849 267 D CB 0.430 41.059 40.800 -0.285 0.000 1.072 267 D HN 0.290 nan 8.370 nan 0.000 0.502 268 M N 0.688 120.217 119.600 -0.117 0.000 2.094 268 M HA 0.159 4.643 4.480 0.007 0.000 0.256 268 M C -1.574 174.760 176.300 0.057 0.000 1.096 268 M CA 0.636 55.930 55.300 -0.010 0.000 1.133 268 M CB -1.336 31.274 32.600 0.017 0.000 1.284 268 M HN -0.256 nan 8.290 nan 0.000 0.424 269 P HA 0.149 nan 4.420 nan 0.000 0.274 269 P C -1.308 176.056 177.300 0.107 0.000 1.504 269 P CA -0.313 62.857 63.100 0.117 0.000 1.011 269 P CB -0.692 31.089 31.700 0.134 0.000 1.366 270 Y N 2.227 122.568 120.300 0.067 0.000 2.867 270 Y HA -0.162 4.392 4.550 0.007 0.000 0.367 270 Y C 0.838 176.760 175.900 0.035 0.000 1.310 270 Y CA 1.228 59.399 58.100 0.118 0.000 1.655 270 Y CB -0.419 38.114 38.460 0.121 0.000 1.181 270 Y HN 0.439 nan 8.280 nan 0.000 0.533 271 H N 4.060 123.247 119.070 0.196 0.000 2.572 271 H HA 0.379 4.939 4.556 0.007 0.000 0.248 271 H C -0.463 175.004 175.328 0.232 0.000 1.397 271 H CA -0.347 55.810 56.048 0.182 0.000 1.319 271 H CB -0.075 29.747 29.762 0.100 0.000 1.452 271 H HN 0.462 nan 8.280 nan 0.000 0.535 272 I N 2.282 123.061 120.570 0.348 0.000 2.342 272 I HA 0.277 4.451 4.170 0.007 0.000 0.291 272 I C 0.355 176.590 176.117 0.197 0.000 1.010 272 I CA -0.407 61.029 61.300 0.226 0.000 1.308 272 I CB 0.901 39.096 38.000 0.327 0.000 1.400 272 I HN 0.368 nan 8.210 nan 0.000 0.488 273 R N 4.944 125.453 120.500 0.016 0.000 2.534 273 R HA 0.507 4.852 4.340 0.007 0.000 0.301 273 R C -1.290 174.880 176.300 -0.216 0.000 0.961 273 R CA -0.315 55.784 56.100 -0.003 0.000 0.871 273 R CB 2.008 32.312 30.300 0.006 0.000 1.170 273 R HN 0.651 nan 8.270 nan 0.000 0.446 274 S N 5.341 120.817 115.700 -0.373 0.000 2.498 274 S HA 0.472 4.946 4.470 0.007 0.000 0.317 274 S C -0.480 174.075 174.600 -0.076 0.000 1.090 274 S CA -0.868 57.026 58.200 -0.510 0.000 1.089 274 S CB 0.536 62.884 63.200 -1.420 0.000 0.997 274 S HN 0.551 nan 8.310 nan 0.000 0.470 275 I N 4.095 124.582 120.570 -0.137 0.000 2.493 275 I HA 0.671 4.846 4.170 0.007 0.000 0.298 275 I C -1.426 174.447 176.117 -0.406 0.000 0.998 275 I CA -0.749 60.453 61.300 -0.165 0.000 1.137 275 I CB 1.593 39.517 38.000 -0.126 0.000 1.310 275 I HN 0.526 nan 8.210 nan 0.000 0.445 276 L N 6.925 127.757 121.223 -0.651 0.000 2.316 276 L HA 0.475 4.820 4.340 0.007 0.000 0.280 276 L C -1.501 175.123 176.870 -0.410 0.000 1.006 276 L CA -0.330 54.013 54.840 -0.827 0.000 0.836 276 L CB 0.542 41.636 42.059 -1.608 0.000 1.221 276 L HN 0.912 nan 8.230 nan 0.000 0.418 277 H N 5.283 124.142 119.070 -0.352 0.000 2.476 277 H HA 0.526 5.086 4.556 0.007 0.000 0.328 277 H C -0.775 174.448 175.328 -0.174 0.000 1.073 277 H CA -0.324 55.589 56.048 -0.226 0.000 1.229 277 H CB 1.159 30.820 29.762 -0.169 0.000 1.432 277 H HN 0.564 nan 8.280 nan 0.000 0.477 278 I N 9.059 129.253 120.570 -0.625 0.000 2.555 278 I HA 0.236 4.410 4.170 0.007 0.000 0.275 278 I C -2.365 173.451 176.117 -0.503 0.000 1.082 278 I CA -1.998 59.048 61.300 -0.423 0.000 1.167 278 I CB 1.276 39.160 38.000 -0.193 0.000 1.312 278 I HN 0.472 nan 8.210 nan 0.000 0.493 279 P HA 0.064 nan 4.420 nan 0.000 0.272 279 P C 0.041 177.267 177.300 -0.123 0.000 1.240 279 P CA 0.185 63.138 63.100 -0.245 0.000 0.791 279 P CB 0.775 32.450 31.700 -0.042 0.000 0.978 280 S N -1.440 114.218 115.700 -0.070 0.000 3.608 280 S HA -0.150 4.325 4.470 0.007 0.000 0.382 280 S C 0.562 175.134 174.600 -0.046 0.000 0.945 280 S CA 0.545 58.719 58.200 -0.042 0.000 1.256 280 S CB -1.950 61.234 63.200 -0.026 0.000 0.913 280 S HN 0.865 nan 8.310 nan 0.000 0.518 281 A N 1.475 124.261 122.820 -0.057 0.000 2.513 281 A HA 0.283 4.607 4.320 0.007 0.000 0.274 281 A C 0.737 178.313 177.584 -0.015 0.000 1.115 281 A CA 0.327 52.338 52.037 -0.042 0.000 0.792 281 A CB 0.077 19.045 19.000 -0.053 0.000 1.053 281 A HN 0.689 nan 8.150 nan 0.000 0.515 282 E N 1.212 121.412 120.200 -0.001 0.000 2.385 282 E HA 0.332 4.686 4.350 0.007 0.000 0.254 282 E C 0.386 176.998 176.600 0.019 0.000 1.228 282 E CA -0.873 55.531 56.400 0.008 0.000 0.956 282 E CB 0.466 30.173 29.700 0.012 0.000 1.116 282 E HN 0.563 nan 8.360 nan 0.000 0.507 283 L N 0.557 121.791 121.223 0.019 0.000 2.859 283 L HA 0.054 4.398 4.340 0.007 0.000 0.181 283 L C 0.528 177.421 176.870 0.039 0.000 1.196 283 L CA 0.757 55.613 54.840 0.026 0.000 1.062 283 L CB -0.300 41.770 42.059 0.019 0.000 1.961 283 L HN 0.712 nan 8.230 nan 0.000 0.507 284 E N -1.161 119.063 120.200 0.040 0.000 4.537 284 E HA -0.302 4.052 4.350 0.007 0.000 0.247 284 E C 1.141 177.787 176.600 0.077 0.000 0.792 284 E CA 1.724 58.149 56.400 0.042 0.000 1.356 284 E CB -1.155 28.558 29.700 0.022 0.000 1.709 284 E HN 0.723 nan 8.360 nan 0.000 0.385 285 D N -0.042 120.422 120.400 0.107 0.000 2.263 285 D HA -0.044 4.601 4.640 0.007 0.000 0.208 285 D C 0.620 177.095 176.300 0.292 0.000 0.971 285 D CA 1.134 55.261 54.000 0.211 0.000 0.867 285 D CB -0.202 40.707 40.800 0.181 0.000 0.929 285 D HN 0.195 nan 8.370 nan 0.000 0.492 286 S N -0.579 115.222 115.700 0.167 0.000 2.537 286 S HA 0.415 4.889 4.470 0.007 0.000 0.286 286 S C 0.448 175.163 174.600 0.191 0.000 1.299 286 S CA 0.524 58.816 58.200 0.155 0.000 1.067 286 S CB 0.368 63.617 63.200 0.082 0.000 0.864 286 S HN 0.406 nan 8.310 nan 0.000 0.494 287 G N 3.191 112.140 108.800 0.248 0.000 2.356 287 G HA2 0.176 4.140 3.960 0.007 0.000 0.266 287 G HA3 0.176 4.140 3.960 0.007 0.000 0.266 287 G C -1.069 174.006 174.900 0.292 0.000 1.312 287 G CA -0.417 44.806 45.100 0.205 0.000 0.922 287 G HN 0.736 nan 8.290 nan 0.000 0.480 288 T N 1.006 115.671 114.554 0.185 0.000 2.743 288 T HA 0.557 4.911 4.350 0.007 0.000 0.293 288 T C -1.297 173.524 174.700 0.203 0.000 0.945 288 T CA 0.335 62.554 62.100 0.199 0.000 1.030 288 T CB 0.754 69.682 68.868 0.099 0.000 0.912 288 T HN 0.365 nan 8.240 nan 0.000 0.483 289 Y N 1.982 122.376 120.300 0.158 0.000 2.388 289 Y HA 0.394 4.949 4.550 0.007 0.000 0.328 289 Y C 0.658 176.684 175.900 0.210 0.000 0.963 289 Y CA -0.861 57.382 58.100 0.239 0.000 1.240 289 Y CB 1.195 39.795 38.460 0.235 0.000 1.118 289 Y HN 0.556 nan 8.280 nan 0.000 0.484 290 T N 2.278 116.992 114.554 0.266 0.000 2.807 290 T HA 0.260 4.615 4.350 0.007 0.000 0.279 290 T C -0.921 173.755 174.700 -0.040 0.000 0.993 290 T CA -0.555 61.610 62.100 0.109 0.000 0.970 290 T CB 1.077 69.982 68.868 0.062 0.000 0.950 290 T HN 0.680 nan 8.240 nan 0.000 0.441 291 c N 5.043 123.482 118.600 -0.269 0.000 2.239 291 c HA 0.539 5.113 4.570 0.007 0.000 0.323 291 c C 0.122 174.030 174.090 -0.303 0.000 1.205 291 c CA -0.901 55.057 56.329 -0.618 0.000 1.584 291 c CB -1.549 40.355 42.510 -1.011 0.000 2.201 291 c HN 0.835 nan 8.230 nan 0.000 0.475 292 N N 4.406 122.975 118.700 -0.217 0.000 2.439 292 N HA 0.438 5.182 4.740 0.007 0.000 0.249 292 N C -0.819 174.599 175.510 -0.154 0.000 1.003 292 N CA -0.088 52.882 53.050 -0.134 0.000 0.942 292 N CB 1.335 39.779 38.487 -0.072 0.000 1.115 292 N HN 0.526 nan 8.380 nan 0.000 0.505 293 V N 2.935 122.737 119.914 -0.186 0.000 2.398 293 V HA 0.553 4.677 4.120 0.007 0.000 0.286 293 V C 0.195 176.172 176.094 -0.195 0.000 1.026 293 V CA -0.549 61.579 62.300 -0.286 0.000 0.868 293 V CB 1.220 32.803 31.823 -0.400 0.000 0.982 293 V HN 0.826 nan 8.190 nan 0.000 0.443 294 T N 1.344 115.786 114.554 -0.187 0.000 2.912 294 T HA 0.739 5.093 4.350 0.007 0.000 0.299 294 T C -0.918 173.711 174.700 -0.118 0.000 1.052 294 T CA -0.946 61.089 62.100 -0.110 0.000 0.996 294 T CB 2.053 70.882 68.868 -0.065 0.000 1.070 294 T HN 0.728 nan 8.240 nan 0.000 0.465 295 E N 0.974 121.121 120.200 -0.088 0.000 2.129 295 E HA 0.529 4.883 4.350 0.007 0.000 0.268 295 E C 0.703 177.255 176.600 -0.080 0.000 0.900 295 E CA -0.879 55.462 56.400 -0.098 0.000 0.755 295 E CB 1.710 31.341 29.700 -0.115 0.000 1.117 295 E HN 0.441 nan 8.360 nan 0.000 0.410 296 S N 2.843 118.502 115.700 -0.068 0.000 2.507 296 S HA -0.117 4.357 4.470 0.007 0.000 0.235 296 S C 1.420 175.985 174.600 -0.058 0.000 0.988 296 S CA 0.898 59.066 58.200 -0.054 0.000 0.944 296 S CB -0.274 62.898 63.200 -0.046 0.000 0.762 296 S HN 0.473 nan 8.310 nan 0.000 0.526 297 V N 1.685 121.554 119.914 -0.074 0.000 2.233 297 V HA -0.194 3.931 4.120 0.007 0.000 0.247 297 V C 2.025 178.075 176.094 -0.074 0.000 1.050 297 V CA 2.317 64.575 62.300 -0.071 0.000 1.010 297 V CB -0.779 30.994 31.823 -0.082 0.000 0.637 297 V HN 0.513 nan 8.190 nan 0.000 0.444 298 N N -1.409 117.221 118.700 -0.116 0.000 2.604 298 N HA 0.182 4.926 4.740 0.007 0.000 0.234 298 N C 0.454 175.934 175.510 -0.050 0.000 1.064 298 N CA 0.842 53.826 53.050 -0.110 0.000 1.202 298 N CB 0.178 38.505 38.487 -0.266 0.000 1.575 298 N HN 0.375 nan 8.380 nan 0.000 0.619 299 D N -2.313 118.064 120.400 -0.038 0.000 4.420 299 D HA -0.030 4.615 4.640 0.007 0.000 0.108 299 D C -1.311 175.062 176.300 0.121 0.000 0.419 299 D CA -0.153 53.865 54.000 0.029 0.000 0.582 299 D CB -0.927 39.894 40.800 0.034 0.000 1.647 299 D HN 0.300 nan 8.370 nan 0.000 0.066 300 H N 1.096 120.142 119.070 -0.040 0.000 2.928 300 H HA 0.213 4.773 4.556 0.007 0.000 0.338 300 H C 0.424 175.718 175.328 -0.058 0.000 1.047 300 H CA 0.370 56.392 56.048 -0.043 0.000 1.435 300 H CB 0.958 30.695 29.762 -0.042 0.000 1.428 300 H HN 0.084 nan 8.280 nan 0.000 0.590 301 Q N 2.502 122.329 119.800 0.046 0.000 2.416 301 Q HA 0.282 4.626 4.340 0.007 0.000 0.279 301 Q C -1.408 174.573 176.000 -0.033 0.000 1.101 301 Q CA -0.732 55.063 55.803 -0.012 0.000 0.830 301 Q CB 2.769 31.495 28.738 -0.020 0.000 1.402 301 Q HN 0.762 nan 8.270 nan 0.000 0.445 302 D N 0.325 120.693 120.400 -0.052 0.000 2.722 302 D HA 0.195 4.839 4.640 0.007 0.000 0.231 302 D C -1.917 174.344 176.300 -0.065 0.000 1.218 302 D CA -0.099 53.870 54.000 -0.053 0.000 0.753 302 D CB 1.397 42.167 40.800 -0.050 0.000 1.471 302 D HN 0.677 nan 8.370 nan 0.000 0.455 303 E N 1.657 121.826 120.200 -0.052 0.000 2.321 303 E HA 0.544 4.898 4.350 0.007 0.000 0.281 303 E C -1.253 175.325 176.600 -0.036 0.000 0.910 303 E CA -1.021 55.345 56.400 -0.057 0.000 0.770 303 E CB 2.181 31.853 29.700 -0.047 0.000 1.225 303 E HN -0.019 nan 8.360 nan 0.000 0.417 304 K N 1.404 121.779 120.400 -0.041 0.000 2.316 304 K HA 0.809 5.134 4.320 0.007 0.000 0.251 304 K C -1.090 175.514 176.600 0.007 0.000 0.934 304 K CA -0.796 55.484 56.287 -0.011 0.000 0.802 304 K CB 2.133 34.631 32.500 -0.003 0.000 1.171 304 K HN 0.703 nan 8.250 nan 0.000 0.426 305 A N 2.995 125.838 122.820 0.038 0.000 2.469 305 A HA 0.859 5.183 4.320 0.007 0.000 0.299 305 A C -0.765 176.874 177.584 0.091 0.000 1.098 305 A CA -0.700 51.385 52.037 0.080 0.000 0.737 305 A CB 1.130 20.177 19.000 0.078 0.000 1.312 305 A HN 0.613 nan 8.150 nan 0.000 0.414 306 I N -1.349 119.300 120.570 0.133 0.000 3.095 306 I HA 0.569 4.743 4.170 0.007 0.000 0.310 306 I C -1.489 174.713 176.117 0.142 0.000 1.196 306 I CA -0.976 60.389 61.300 0.108 0.000 0.985 306 I CB 1.797 39.849 38.000 0.086 0.000 1.250 306 I HN 0.558 nan 8.210 nan 0.000 0.446 307 N N 2.696 121.456 118.700 0.101 0.000 2.342 307 N HA 0.626 5.371 4.740 0.007 0.000 0.293 307 N C -1.386 174.159 175.510 0.059 0.000 1.026 307 N CA -0.415 52.706 53.050 0.119 0.000 0.857 307 N CB 2.440 40.981 38.487 0.090 0.000 1.256 307 N HN 0.571 nan 8.380 nan 0.000 0.484 308 I N 1.385 121.986 120.570 0.051 0.000 2.418 308 I HA 0.143 4.317 4.170 0.007 0.000 0.287 308 I C 0.485 176.606 176.117 0.008 0.000 1.008 308 I CA -0.519 60.748 61.300 -0.055 0.000 1.104 308 I CB 2.101 39.923 38.000 -0.297 0.000 1.264 308 I HN 0.289 nan 8.210 nan 0.000 0.438 309 T N 5.886 120.440 114.554 0.000 0.000 2.902 309 T HA 0.667 5.021 4.350 0.007 0.000 0.283 309 T C -0.747 173.954 174.700 0.001 0.000 1.009 309 T CA -0.425 61.685 62.100 0.018 0.000 1.051 309 T CB 1.266 70.145 68.868 0.018 0.000 0.999 309 T HN 0.242 nan 8.240 nan 0.000 0.474 310 V N 5.301 125.223 119.914 0.013 0.000 2.487 310 V HA 0.593 4.718 4.120 0.007 0.000 0.298 310 V C 0.244 176.342 176.094 0.006 0.000 1.028 310 V CA -0.887 61.415 62.300 0.004 0.000 0.860 310 V CB 1.279 33.109 31.823 0.011 0.000 0.991 310 V HN 0.910 nan 8.190 nan 0.000 0.427 311 V N 1.353 121.266 119.914 -0.000 0.000 2.732 311 V HA 0.681 4.805 4.120 0.007 0.000 0.310 311 V C 0.052 176.146 176.094 0.000 0.000 1.053 311 V CA -0.563 61.738 62.300 0.001 0.000 0.957 311 V CB 1.729 33.552 31.823 -0.000 0.000 1.018 311 V HN 0.952 nan 8.190 nan 0.000 0.452 312 E N 0.000 120.201 120.200 0.002 0.000 2.725 312 E HA 0.000 4.354 4.350 0.007 0.000 0.291 312 E CA 0.000 56.401 56.400 0.001 0.000 0.976 312 E CB 0.000 29.701 29.700 0.002 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440