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 3n67_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLMLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.319 176.600 -0.468 0.000 0.988 69 K CA 0.000 56.064 56.287 -0.371 0.000 0.838 69 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 70 F N 4.038 123.992 119.950 0.007 0.000 2.388 70 F HA 0.418 4.946 4.527 0.002 0.000 0.358 70 F C -2.269 173.607 175.800 0.126 0.000 1.122 70 F CA -2.332 55.691 58.000 0.039 0.000 1.056 70 F CB 0.978 39.991 39.000 0.021 0.000 1.155 70 F HN -0.084 nan 8.300 nan 0.000 0.461 71 P HA 0.044 nan 4.420 nan 0.000 0.263 71 P C -0.178 177.256 177.300 0.223 0.000 1.195 71 P CA -0.231 62.986 63.100 0.196 0.000 0.762 71 P CB 0.498 32.281 31.700 0.138 0.000 0.799 72 R N 3.157 123.755 120.500 0.162 0.000 2.370 72 R HA 0.269 4.610 4.340 0.002 0.000 0.309 72 R C -1.081 175.159 176.300 -0.099 0.000 1.059 72 R CA -0.203 55.829 56.100 -0.114 0.000 0.981 72 R CB 0.225 30.493 30.300 -0.054 0.000 0.972 72 R HN 0.223 nan 8.270 nan 0.000 0.437 73 V N 5.649 125.455 119.914 -0.180 0.000 2.378 73 V HA 0.290 4.411 4.120 0.002 0.000 0.288 73 V C -0.193 175.827 176.094 -0.123 0.000 1.016 73 V CA -0.709 61.550 62.300 -0.068 0.000 0.840 73 V CB 1.344 33.161 31.823 -0.010 0.000 0.994 73 V HN 0.716 nan 8.190 nan 0.000 0.431 74 K N 4.024 124.369 120.400 -0.093 0.000 2.164 74 K HA 0.413 4.734 4.320 0.002 0.000 0.258 74 K C -0.296 176.215 176.600 -0.149 0.000 0.951 74 K CA -0.646 55.498 56.287 -0.239 0.000 0.844 74 K CB 1.249 33.452 32.500 -0.495 0.000 1.099 74 K HN 0.712 nan 8.250 nan 0.000 0.435 75 N N 3.740 122.339 118.700 -0.168 0.000 2.426 75 N HA 0.090 4.831 4.740 0.002 0.000 0.275 75 N C -0.363 175.085 175.510 -0.102 0.000 1.019 75 N CA -0.268 52.779 53.050 -0.005 0.000 0.941 75 N CB 0.570 39.078 38.487 0.035 0.000 1.123 75 N HN 0.690 nan 8.380 nan 0.000 0.486 76 W N 1.988 123.370 121.300 0.136 0.000 2.942 76 W HA 0.187 4.849 4.660 0.002 0.000 0.263 76 W C 2.086 178.649 176.519 0.073 0.000 1.296 76 W CA -0.195 57.219 57.345 0.115 0.000 1.504 76 W CB 0.359 29.913 29.460 0.157 0.000 1.096 76 W HN 0.676 nan 8.180 nan 0.000 0.639 77 E N 0.473 120.806 120.200 0.221 0.000 2.112 77 E HA -0.126 4.225 4.350 0.002 0.000 0.190 77 E C 1.682 178.301 176.600 0.031 0.000 0.979 77 E CA 1.068 57.494 56.400 0.043 0.000 0.814 77 E CB -0.150 29.527 29.700 -0.038 0.000 0.762 77 E HN 0.268 nan 8.360 nan 0.000 0.460 78 L N -1.154 120.083 121.223 0.024 0.000 2.609 78 L HA 0.301 4.642 4.340 0.002 0.000 0.230 78 L C 1.505 178.345 176.870 -0.050 0.000 1.087 78 L CA 0.428 55.263 54.840 -0.008 0.000 0.874 78 L CB 0.687 42.747 42.059 0.001 0.000 1.114 78 L HN 0.432 nan 8.230 nan 0.000 0.488 79 G N 0.510 109.246 108.800 -0.106 0.000 2.179 79 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 79 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 79 G C 0.382 175.174 174.900 -0.181 0.000 0.977 79 G CA 0.468 45.463 45.100 -0.176 0.000 0.641 79 G HN 0.445 nan 8.290 nan 0.000 0.533 80 S N -0.431 115.184 115.700 -0.142 0.000 2.601 80 S HA 0.774 5.245 4.470 0.002 0.000 0.271 80 S C 0.041 174.537 174.600 -0.173 0.000 1.305 80 S CA -0.541 57.584 58.200 -0.126 0.000 1.022 80 S CB 2.261 65.414 63.200 -0.078 0.000 0.940 80 S HN 0.547 nan 8.310 nan 0.000 0.525 81 I N 1.660 122.128 120.570 -0.170 0.000 2.569 81 I HA 0.529 4.700 4.170 0.002 0.000 0.296 81 I C 0.244 176.223 176.117 -0.229 0.000 1.028 81 I CA -0.402 60.755 61.300 -0.237 0.000 1.082 81 I CB 2.578 40.418 38.000 -0.268 0.000 1.264 81 I HN 0.992 nan 8.210 nan 0.000 0.429 82 T N 0.838 115.222 114.554 -0.284 0.000 2.831 82 T HA 0.637 4.987 4.350 0.002 0.000 0.287 82 T C -1.212 173.223 174.700 -0.440 0.000 1.070 82 T CA -0.825 61.131 62.100 -0.240 0.000 1.010 82 T CB 1.572 70.383 68.868 -0.094 0.000 1.264 82 T HN 0.296 nan 8.240 nan 0.000 0.532 83 Y N -0.195 120.101 120.300 -0.007 0.000 2.406 83 Y HA 0.474 5.025 4.550 0.002 0.000 0.340 83 Y C -0.358 175.546 175.900 0.006 0.000 0.975 83 Y CA -0.989 57.117 58.100 0.011 0.000 1.056 83 Y CB 1.930 40.380 38.460 -0.016 0.000 1.210 83 Y HN 0.704 nan 8.280 nan 0.000 0.448 84 D N 1.953 122.470 120.400 0.194 0.000 2.347 84 D HA 0.111 4.752 4.640 0.002 0.000 0.235 84 D C 0.649 177.038 176.300 0.149 0.000 1.149 84 D CA 0.074 54.160 54.000 0.142 0.000 0.850 84 D CB 1.387 42.282 40.800 0.158 0.000 1.061 84 D HN 0.799 nan 8.370 nan 0.000 0.487 85 T N 1.105 115.678 114.554 0.032 0.000 3.014 85 T HA -0.049 4.302 4.350 0.002 0.000 0.250 85 T C 1.897 176.614 174.700 0.029 0.000 1.060 85 T CA -0.235 61.838 62.100 -0.045 0.000 1.040 85 T CB 0.074 68.727 68.868 -0.358 0.000 0.971 85 T HN 0.239 nan 8.240 nan 0.000 0.497 86 L N 2.738 123.969 121.223 0.013 0.000 2.042 86 L HA -0.059 4.282 4.340 0.002 0.000 0.210 86 L C 2.741 179.543 176.870 -0.113 0.000 1.076 86 L CA 1.600 56.452 54.840 0.021 0.000 0.749 86 L CB -1.098 41.037 42.059 0.126 0.000 0.893 86 L HN 0.690 nan 8.230 nan 0.000 0.432 87 C N -1.477 117.580 119.300 -0.405 0.000 2.403 87 C HA -0.093 4.368 4.460 0.002 0.000 0.282 87 C C 2.805 177.589 174.990 -0.343 0.000 1.297 87 C CA 0.256 58.730 59.018 -0.908 0.000 1.785 87 C CB -2.319 24.820 27.740 -1.002 0.000 1.963 87 C HN 0.597 nan 8.230 nan 0.000 0.507 88 A N 0.147 122.913 122.820 -0.089 0.000 2.076 88 A HA -0.126 4.195 4.320 0.002 0.000 0.220 88 A C 2.224 179.802 177.584 -0.010 0.000 1.160 88 A CA 1.617 53.648 52.037 -0.010 0.000 0.653 88 A CB -0.456 18.632 19.000 0.147 0.000 0.801 88 A HN 0.712 nan 8.150 nan 0.000 0.455 89 Q N 0.103 119.897 119.800 -0.009 0.000 2.472 89 Q HA 0.066 4.407 4.340 0.002 0.000 0.208 89 Q C 0.765 176.789 176.000 0.040 0.000 0.958 89 Q CA 0.328 56.149 55.803 0.029 0.000 0.932 89 Q CB -0.496 28.274 28.738 0.054 0.000 1.007 89 Q HN 0.501 nan 8.270 nan 0.000 0.508 90 S N 1.150 116.861 115.700 0.018 0.000 2.516 90 S HA 0.024 4.495 4.470 0.002 0.000 0.282 90 S C 0.874 175.497 174.600 0.039 0.000 1.286 90 S CA -0.001 58.235 58.200 0.061 0.000 1.066 90 S CB 0.423 63.667 63.200 0.073 0.000 0.884 90 S HN 0.155 nan 8.310 nan 0.000 0.491 91 Q N 2.852 122.682 119.800 0.049 0.000 2.217 91 Q HA 0.193 4.534 4.340 0.002 0.000 0.217 91 Q C -0.506 175.514 176.000 0.034 0.000 0.844 91 Q CA 0.227 56.051 55.803 0.036 0.000 0.957 91 Q CB 0.710 29.472 28.738 0.040 0.000 1.127 91 Q HN 0.729 nan 8.270 nan 0.000 0.503 92 Q N 0.930 120.756 119.800 0.042 0.000 2.310 92 Q HA 0.267 4.608 4.340 0.002 0.000 0.270 92 Q C -1.262 174.763 176.000 0.042 0.000 1.025 92 Q CA -0.624 55.201 55.803 0.036 0.000 0.772 92 Q CB 1.798 30.555 28.738 0.032 0.000 1.253 92 Q HN -0.058 nan 8.270 nan 0.000 0.450 93 D N 1.966 122.385 120.400 0.032 0.000 2.425 93 D HA 0.181 4.822 4.640 0.002 0.000 0.247 93 D C 0.458 176.781 176.300 0.038 0.000 1.147 93 D CA 0.380 54.399 54.000 0.033 0.000 0.879 93 D CB 1.161 41.974 40.800 0.023 0.000 1.179 93 D HN 0.641 nan 8.370 nan 0.000 0.456 94 G N 1.655 110.484 108.800 0.047 0.000 2.510 94 G HA2 0.308 4.269 3.960 0.002 0.000 0.280 94 G HA3 0.308 4.269 3.960 0.002 0.000 0.280 94 G C -1.321 173.601 174.900 0.038 0.000 1.386 94 G CA -0.568 44.560 45.100 0.047 0.000 1.047 94 G HN 0.360 nan 8.290 nan 0.000 0.527 95 P HA 0.173 nan 4.420 nan 0.000 0.245 95 P C 0.249 177.566 177.300 0.028 0.000 1.203 95 P CA -0.031 63.088 63.100 0.032 0.000 0.792 95 P CB 0.153 31.874 31.700 0.035 0.000 0.997 96 C N 0.923 120.242 119.300 0.032 0.000 2.534 96 C HA 0.602 5.063 4.460 0.002 0.000 0.385 96 C C 1.056 176.058 174.990 0.020 0.000 1.264 96 C CA 0.051 59.086 59.018 0.027 0.000 2.342 96 C CB 0.869 28.628 27.740 0.033 0.000 2.564 96 C HN 0.379 nan 8.230 nan 0.000 0.603 97 T N -1.283 113.280 114.554 0.014 0.000 2.865 97 T HA 0.468 4.819 4.350 0.002 0.000 0.294 97 T C -2.381 172.323 174.700 0.007 0.000 1.119 97 T CA -1.177 60.928 62.100 0.009 0.000 1.007 97 T CB 1.336 70.208 68.868 0.006 0.000 1.225 97 T HN 0.292 nan 8.240 nan 0.000 0.515 98 P HA -0.025 nan 4.420 nan 0.000 0.218 98 P C 1.573 178.874 177.300 0.001 0.000 1.149 98 P CA 0.816 63.917 63.100 0.001 0.000 0.817 98 P CB -0.014 31.684 31.700 -0.002 0.000 0.785 99 R N 0.183 120.683 120.500 0.001 0.000 2.096 99 R HA -0.064 4.277 4.340 0.002 0.000 0.235 99 R C 0.806 177.106 176.300 0.001 0.000 1.127 99 R CA 1.074 57.175 56.100 0.000 0.000 0.968 99 R CB -0.220 30.080 30.300 0.000 0.000 0.861 99 R HN 0.096 nan 8.270 nan 0.000 0.440 100 R N 0.091 120.593 120.500 0.003 0.000 2.594 100 R HA 0.224 4.565 4.340 0.002 0.000 0.265 100 R C -1.916 174.388 176.300 0.008 0.000 1.070 100 R CA -0.809 55.293 56.100 0.003 0.000 0.909 100 R CB 0.287 30.589 30.300 0.003 0.000 1.243 100 R HN 0.126 nan 8.270 nan 0.000 0.455 101 C N 3.755 123.059 119.300 0.007 0.000 2.347 101 C HA 0.550 5.011 4.460 0.002 0.000 0.353 101 C C 0.241 175.242 174.990 0.018 0.000 1.273 101 C CA -0.551 58.475 59.018 0.013 0.000 1.861 101 C CB -0.571 27.172 27.740 0.006 0.000 2.420 101 C HN 0.657 nan 8.230 nan 0.000 0.542 102 L N 6.202 127.441 121.223 0.027 0.000 3.066 102 L HA 0.339 4.680 4.340 0.002 0.000 0.265 102 L C 2.026 178.926 176.870 0.050 0.000 1.232 102 L CA 0.661 55.521 54.840 0.034 0.000 1.031 102 L CB -0.259 41.818 42.059 0.030 0.000 1.379 102 L HN 1.042 nan 8.230 nan 0.000 0.563 103 G N -0.452 108.380 108.800 0.054 0.000 2.470 103 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 103 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 103 G C 1.455 176.420 174.900 0.109 0.000 1.121 103 G CA 1.129 46.275 45.100 0.076 0.000 0.766 103 G HN 0.516 nan 8.290 nan 0.000 0.553 104 S N -0.207 115.553 115.700 0.100 0.000 2.593 104 S HA 0.312 4.783 4.470 0.002 0.000 0.217 104 S C 0.908 175.589 174.600 0.135 0.000 0.966 104 S CA -0.534 57.746 58.200 0.134 0.000 0.914 104 S CB -0.176 63.085 63.200 0.102 0.000 0.776 104 S HN 0.159 nan 8.310 nan 0.000 0.523 105 L N 1.810 123.094 121.223 0.102 0.000 2.416 105 L HA 0.234 4.575 4.340 0.002 0.000 0.272 105 L C 1.738 178.680 176.870 0.119 0.000 1.161 105 L CA -0.221 54.673 54.840 0.089 0.000 0.845 105 L CB 0.244 42.335 42.059 0.053 0.000 1.119 105 L HN 0.251 nan 8.230 nan 0.000 0.464 106 M N 3.025 122.699 119.600 0.124 0.000 2.132 106 M HA 0.004 4.485 4.480 0.002 0.000 0.263 106 M C 0.443 176.737 176.300 -0.010 0.000 1.065 106 M CA 1.571 56.957 55.300 0.144 0.000 1.122 106 M CB -0.002 32.686 32.600 0.146 0.000 1.365 106 M HN 0.477 nan 8.290 nan 0.000 0.411 107 L N -0.508 120.679 121.223 -0.059 0.000 2.323 107 L HA 0.463 4.804 4.340 0.002 0.000 0.265 107 L C -2.253 174.609 176.870 -0.013 0.000 1.012 107 L CA -2.254 52.517 54.840 -0.114 0.000 0.820 107 L CB 0.856 42.795 42.059 -0.200 0.000 1.334 107 L HN -0.108 nan 8.230 nan 0.000 0.427 108 P HA 0.164 nan 4.420 nan 0.000 0.271 108 P C -0.448 176.854 177.300 0.004 0.000 1.216 108 P CA -0.541 62.575 63.100 0.027 0.000 0.776 108 P CB 0.551 32.280 31.700 0.049 0.000 0.881 122 A N -0.029 122.799 122.820 0.013 0.000 1.897 122 A HA -0.089 4.232 4.320 0.002 0.000 0.215 122 A C 1.747 179.341 177.584 0.015 0.000 1.181 122 A CA 1.870 53.917 52.037 0.017 0.000 0.620 122 A CB -0.622 18.388 19.000 0.016 0.000 0.821 122 A HN 0.679 nan 8.150 nan 0.000 0.443 123 E N -0.765 119.441 120.200 0.010 0.000 2.265 123 E HA -0.196 4.155 4.350 0.002 0.000 0.196 123 E C 2.116 178.724 176.600 0.012 0.000 0.996 123 E CA 0.906 57.311 56.400 0.008 0.000 0.832 123 E CB -0.036 29.668 29.700 0.005 0.000 0.756 123 E HN 0.725 nan 8.360 nan 0.000 0.491 124 Q N 0.202 120.011 119.800 0.015 0.000 2.163 124 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 124 Q C 2.290 178.308 176.000 0.030 0.000 0.954 124 Q CA 0.355 56.170 55.803 0.020 0.000 0.851 124 Q CB 0.132 28.880 28.738 0.016 0.000 0.928 124 Q HN 0.190 nan 8.270 nan 0.000 0.459 125 L N 0.757 122.001 121.223 0.035 0.000 2.017 125 L HA -0.170 4.170 4.340 0.002 0.000 0.208 125 L C 2.092 178.998 176.870 0.061 0.000 1.073 125 L CA 1.433 56.309 54.840 0.061 0.000 0.745 125 L CB -0.822 41.281 42.059 0.073 0.000 0.894 125 L HN 0.245 nan 8.230 nan 0.000 0.432 126 L N -0.336 120.902 121.223 0.025 0.000 2.043 126 L HA -0.227 4.114 4.340 0.002 0.000 0.212 126 L C 2.805 179.674 176.870 -0.001 0.000 1.075 126 L CA 2.232 57.064 54.840 -0.014 0.000 0.752 126 L CB -0.939 41.110 42.059 -0.017 0.000 0.891 126 L HN 0.681 nan 8.230 nan 0.000 0.432 127 S N -2.207 113.505 115.700 0.021 0.000 2.436 127 S HA -0.148 4.323 4.470 0.002 0.000 0.228 127 S C 1.833 176.469 174.600 0.060 0.000 1.014 127 S CA 0.693 58.911 58.200 0.031 0.000 0.950 127 S CB -0.311 62.905 63.200 0.026 0.000 0.784 127 S HN 0.623 nan 8.310 nan 0.000 0.504 128 Q N 0.831 120.675 119.800 0.073 0.000 2.123 128 Q HA 0.128 4.469 4.340 0.002 0.000 0.199 128 Q C 2.591 178.693 176.000 0.170 0.000 0.966 128 Q CA 1.333 57.202 55.803 0.110 0.000 0.845 128 Q CB -0.466 28.328 28.738 0.092 0.000 0.907 128 Q HN 0.772 nan 8.270 nan 0.000 0.439 129 A N 1.360 124.261 122.820 0.135 0.000 1.902 129 A HA -0.201 4.120 4.320 0.002 0.000 0.217 129 A C 1.996 179.652 177.584 0.120 0.000 1.181 129 A CA 1.287 53.395 52.037 0.118 0.000 0.623 129 A CB -0.367 18.481 19.000 -0.252 0.000 0.818 129 A HN 0.207 nan 8.150 nan 0.000 0.443 130 R N -0.275 120.259 120.500 0.056 0.000 2.073 130 R HA -0.127 4.214 4.340 0.002 0.000 0.234 130 R C 1.658 178.033 176.300 0.124 0.000 1.134 130 R CA 1.520 57.661 56.100 0.068 0.000 0.952 130 R CB -0.524 29.794 30.300 0.030 0.000 0.850 130 R HN 0.430 nan 8.270 nan 0.000 0.433 131 D N 0.170 120.650 120.400 0.135 0.000 2.144 131 D HA -0.170 4.471 4.640 0.002 0.000 0.199 131 D C 1.530 177.947 176.300 0.194 0.000 0.984 131 D CA 1.000 55.087 54.000 0.145 0.000 0.834 131 D CB -0.191 40.688 40.800 0.133 0.000 0.955 131 D HN 0.121 nan 8.370 nan 0.000 0.465 132 F N 1.125 121.160 119.950 0.141 0.000 2.163 132 F HA -0.091 4.437 4.527 0.002 0.000 0.297 132 F C 1.972 177.915 175.800 0.239 0.000 1.094 132 F CA 0.803 58.921 58.000 0.198 0.000 1.290 132 F CB -0.052 39.067 39.000 0.199 0.000 1.017 132 F HN -0.183 nan 8.300 nan 0.000 0.483 133 I N 1.056 121.629 120.570 0.005 0.000 2.286 133 I HA -0.271 3.900 4.170 0.002 0.000 0.248 133 I C 1.852 177.988 176.117 0.032 0.000 1.115 133 I CA 1.065 62.371 61.300 0.010 0.000 1.392 133 I CB -1.595 36.521 38.000 0.193 0.000 1.065 133 I HN 0.242 nan 8.210 nan 0.000 0.418 134 N N 0.946 119.684 118.700 0.064 0.000 2.120 134 N HA -0.181 4.560 4.740 0.002 0.000 0.188 134 N C 1.836 177.294 175.510 -0.088 0.000 1.024 134 N CA 1.049 54.118 53.050 0.031 0.000 0.852 134 N CB -0.350 38.209 38.487 0.120 0.000 1.003 134 N HN 0.471 nan 8.380 nan 0.000 0.424 135 Q N -0.695 119.067 119.800 -0.064 0.000 2.135 135 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 135 Q C 1.720 177.537 176.000 -0.306 0.000 0.981 135 Q CA 1.322 57.098 55.803 -0.045 0.000 0.856 135 Q CB -0.178 28.651 28.738 0.153 0.000 0.902 135 Q HN 0.509 nan 8.270 nan 0.000 0.425 136 Y N -0.581 119.316 120.300 -0.672 0.000 2.220 136 Y HA -0.224 4.327 4.550 0.002 0.000 0.291 136 Y C 1.556 176.939 175.900 -0.862 0.000 1.129 136 Y CA 1.330 58.750 58.100 -1.134 0.000 1.161 136 Y CB -0.249 37.618 38.460 -0.987 0.000 0.997 136 Y HN 0.048 nan 8.280 nan 0.000 0.522 137 Y N -0.523 119.383 120.300 -0.656 0.000 2.293 137 Y HA -0.183 4.368 4.550 0.002 0.000 0.291 137 Y C 3.055 178.630 175.900 -0.540 0.000 1.137 137 Y CA 1.684 59.379 58.100 -0.674 0.000 1.202 137 Y CB -0.727 37.239 38.460 -0.825 0.000 0.990 137 Y HN 0.255 nan 8.280 nan 0.000 0.537 138 S N -0.550 114.950 115.700 -0.333 0.000 2.368 138 S HA -0.219 4.252 4.470 0.002 0.000 0.225 138 S C 2.408 176.844 174.600 -0.274 0.000 1.030 138 S CA 1.555 59.621 58.200 -0.223 0.000 0.999 138 S CB -0.750 62.372 63.200 -0.129 0.000 0.844 138 S HN 0.557 nan 8.310 nan 0.000 0.459 139 S N 2.114 117.555 115.700 -0.432 0.000 2.399 139 S HA -0.089 4.382 4.470 0.002 0.000 0.231 139 S C 1.734 176.092 174.600 -0.403 0.000 1.022 139 S CA 1.198 59.159 58.200 -0.399 0.000 0.983 139 S CB -1.028 61.789 63.200 -0.638 0.000 0.803 139 S HN 0.842 nan 8.310 nan 0.000 0.480 140 I N -2.926 117.298 120.570 -0.577 0.000 3.861 140 I HA 0.403 4.574 4.170 0.002 0.000 0.329 140 I C 0.054 176.009 176.117 -0.270 0.000 1.321 140 I CA -0.410 60.625 61.300 -0.442 0.000 1.126 140 I CB -0.283 37.354 38.000 -0.604 0.000 1.018 140 I HN -0.047 nan 8.210 nan 0.000 0.407 141 K N 2.407 122.673 120.400 -0.224 0.000 3.125 141 K HA -0.138 4.183 4.320 0.002 0.000 0.268 141 K C -0.147 176.400 176.600 -0.088 0.000 1.078 141 K CA 0.458 56.669 56.287 -0.127 0.000 0.775 141 K CB -1.122 31.323 32.500 -0.092 0.000 1.253 141 K HN 0.615 nan 8.250 nan 0.000 0.486 142 R N -0.662 119.787 120.500 -0.085 0.000 2.642 142 R HA 0.103 4.444 4.340 0.002 0.000 0.435 142 R C -0.249 176.105 176.300 0.090 0.000 1.046 142 R CA -0.292 55.823 56.100 0.025 0.000 1.103 142 R CB 0.798 31.151 30.300 0.087 0.000 1.425 142 R HN -0.012 nan 8.270 nan 0.000 0.586 143 S N 0.242 115.960 115.700 0.030 0.000 2.558 143 S HA 0.196 4.667 4.470 0.002 0.000 0.293 143 S C 1.378 176.098 174.600 0.200 0.000 1.292 143 S CA 1.264 59.532 58.200 0.114 0.000 1.063 143 S CB 0.777 64.010 63.200 0.055 0.000 0.831 143 S HN 0.706 nan 8.310 nan 0.000 0.499 144 G N 2.195 111.222 108.800 0.379 0.000 2.189 144 G HA2 -0.326 3.635 3.960 0.002 0.000 0.267 144 G HA3 -0.326 3.635 3.960 0.002 0.000 0.267 144 G C 0.340 175.245 174.900 0.009 0.000 0.975 144 G CA 0.433 45.574 45.100 0.067 0.000 0.644 144 G HN 1.186 nan 8.290 nan 0.000 0.537 145 S N -0.660 115.074 115.700 0.057 0.000 2.617 145 S HA 0.483 4.954 4.470 0.002 0.000 0.259 145 S C 1.348 175.932 174.600 -0.027 0.000 1.301 145 S CA 0.529 58.743 58.200 0.023 0.000 0.984 145 S CB 1.237 64.476 63.200 0.065 0.000 0.954 145 S HN 0.211 nan 8.310 nan 0.000 0.572 146 Q N 0.713 120.503 119.800 -0.017 0.000 2.030 146 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 146 Q C 2.648 178.622 176.000 -0.044 0.000 0.986 146 Q CA 2.137 57.921 55.803 -0.032 0.000 0.843 146 Q CB -1.279 27.454 28.738 -0.008 0.000 0.904 146 Q HN 0.939 nan 8.270 nan 0.000 0.420 147 A N 0.145 122.968 122.820 0.005 0.000 1.917 147 A HA -0.258 4.063 4.320 0.002 0.000 0.219 147 A C 1.967 179.420 177.584 -0.218 0.000 1.182 147 A CA 1.988 54.047 52.037 0.037 0.000 0.633 147 A CB -1.057 18.081 19.000 0.230 0.000 0.819 147 A HN 0.627 nan 8.150 nan 0.000 0.448 148 H N -0.704 117.967 119.070 -0.666 0.000 2.293 148 H HA -0.128 4.429 4.556 0.002 0.000 0.300 148 H C 2.009 177.011 175.328 -0.543 0.000 1.082 148 H CA 1.306 56.639 56.048 -1.191 0.000 1.308 148 H CB 0.089 29.372 29.762 -0.798 0.000 1.375 148 H HN 0.466 nan 8.280 nan 0.000 0.495 149 E N 0.753 120.745 120.200 -0.348 0.000 2.077 149 E HA -0.175 4.176 4.350 0.002 0.000 0.193 149 E C 2.104 178.595 176.600 -0.181 0.000 0.989 149 E CA 1.162 57.382 56.400 -0.300 0.000 0.800 149 E CB -0.202 29.372 29.700 -0.209 0.000 0.746 149 E HN 0.706 nan 8.360 nan 0.000 0.452 150 E N 0.418 120.543 120.200 -0.125 0.000 2.150 150 E HA -0.166 4.185 4.350 0.002 0.000 0.193 150 E C 2.171 178.747 176.600 -0.040 0.000 0.985 150 E CA 0.689 57.052 56.400 -0.062 0.000 0.814 150 E CB -0.040 29.644 29.700 -0.026 0.000 0.752 150 E HN -0.066 nan 8.360 nan 0.000 0.466 151 R N 1.281 121.751 120.500 -0.050 0.000 2.075 151 R HA -0.072 4.269 4.340 0.002 0.000 0.232 151 R C 2.058 178.358 176.300 -0.001 0.000 1.126 151 R CA 1.109 57.223 56.100 0.023 0.000 0.963 151 R CB -0.573 29.794 30.300 0.111 0.000 0.858 151 R HN 0.138 nan 8.270 nan 0.000 0.435 152 L N 0.269 121.460 121.223 -0.053 0.000 2.042 152 L HA -0.244 4.097 4.340 0.002 0.000 0.210 152 L C 2.575 179.405 176.870 -0.067 0.000 1.076 152 L CA 1.814 56.615 54.840 -0.065 0.000 0.749 152 L CB -0.451 41.536 42.059 -0.120 0.000 0.893 152 L HN 0.334 nan 8.230 nan 0.000 0.432 153 Q N -0.391 119.371 119.800 -0.064 0.000 2.084 153 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 153 Q C 2.164 178.150 176.000 -0.023 0.000 0.978 153 Q CA 1.541 57.317 55.803 -0.045 0.000 0.844 153 Q CB -0.094 28.619 28.738 -0.042 0.000 0.898 153 Q HN 0.513 nan 8.270 nan 0.000 0.426 154 E N -0.109 120.088 120.200 -0.005 0.000 2.085 154 E HA -0.197 4.154 4.350 0.002 0.000 0.194 154 E C 2.073 178.683 176.600 0.016 0.000 0.994 154 E CA 1.523 57.937 56.400 0.024 0.000 0.801 154 E CB -0.023 29.709 29.700 0.055 0.000 0.743 154 E HN 0.154 nan 8.360 nan 0.000 0.453 155 V N 1.729 121.622 119.914 -0.035 0.000 2.307 155 V HA -0.226 3.895 4.120 0.002 0.000 0.245 155 V C 2.197 178.216 176.094 -0.125 0.000 1.045 155 V CA 1.668 63.880 62.300 -0.147 0.000 1.024 155 V CB -0.459 31.167 31.823 -0.329 0.000 0.651 155 V HN 0.222 nan 8.190 nan 0.000 0.449 156 E N 0.522 120.671 120.200 -0.086 0.000 2.058 156 E HA -0.237 4.114 4.350 0.002 0.000 0.194 156 E C 2.364 178.952 176.600 -0.021 0.000 0.997 156 E CA 1.599 57.965 56.400 -0.056 0.000 0.801 156 E CB -0.357 29.316 29.700 -0.046 0.000 0.746 156 E HN 0.588 nan 8.360 nan 0.000 0.450 157 A N 1.312 124.128 122.820 -0.007 0.000 1.930 157 A HA -0.220 4.101 4.320 0.002 0.000 0.217 157 A C 2.074 179.678 177.584 0.034 0.000 1.175 157 A CA 1.634 53.679 52.037 0.013 0.000 0.627 157 A CB -0.402 18.608 19.000 0.016 0.000 0.815 157 A HN 0.245 nan 8.150 nan 0.000 0.443 158 E N -0.345 119.886 120.200 0.053 0.000 2.047 158 E HA -0.107 4.244 4.350 0.002 0.000 0.191 158 E C 1.933 178.589 176.600 0.094 0.000 0.987 158 E CA 1.267 57.725 56.400 0.096 0.000 0.799 158 E CB -0.096 29.701 29.700 0.161 0.000 0.752 158 E HN 0.295 nan 8.360 nan 0.000 0.449 159 V N 1.361 121.320 119.914 0.075 0.000 2.287 159 V HA -0.309 3.812 4.120 0.002 0.000 0.248 159 V C 2.445 178.566 176.094 0.044 0.000 1.053 159 V CA 1.944 64.284 62.300 0.068 0.000 1.027 159 V CB -0.863 30.982 31.823 0.036 0.000 0.646 159 V HN 0.444 nan 8.190 nan 0.000 0.447 160 A N -0.710 122.127 122.820 0.027 0.000 1.978 160 A HA -0.215 4.106 4.320 0.002 0.000 0.220 160 A C 2.436 180.036 177.584 0.027 0.000 1.170 160 A CA 2.428 54.477 52.037 0.021 0.000 0.636 160 A CB -0.521 18.486 19.000 0.011 0.000 0.810 160 A HN 0.530 nan 8.150 nan 0.000 0.448 161 S N -1.601 114.120 115.700 0.036 0.000 2.439 161 S HA -0.026 4.445 4.470 0.002 0.000 0.224 161 S C 1.913 176.539 174.600 0.043 0.000 1.029 161 S CA 1.490 59.712 58.200 0.037 0.000 0.946 161 S CB 0.005 63.229 63.200 0.041 0.000 0.797 161 S HN 0.900 nan 8.310 nan 0.000 0.504 162 T N -3.003 111.583 114.554 0.054 0.000 2.958 162 T HA 0.445 4.796 4.350 0.002 0.000 0.256 162 T C 1.445 176.174 174.700 0.050 0.000 0.983 162 T CA 0.903 63.039 62.100 0.060 0.000 0.924 162 T CB 0.472 69.393 68.868 0.087 0.000 1.136 162 T HN 0.485 nan 8.240 nan 0.000 0.506 163 G N 0.397 109.225 108.800 0.047 0.000 2.179 163 G HA2 -0.184 3.777 3.960 0.002 0.000 0.260 163 G HA3 -0.184 3.777 3.960 0.002 0.000 0.260 163 G C 0.189 175.115 174.900 0.043 0.000 0.977 163 G CA 0.635 45.758 45.100 0.038 0.000 0.641 163 G HN 1.052 nan 8.290 nan 0.000 0.533 164 T N -1.530 113.061 114.554 0.062 0.000 2.711 164 T HA 0.683 5.034 4.350 0.002 0.000 0.302 164 T C -1.259 173.517 174.700 0.127 0.000 1.373 164 T CA 0.399 62.526 62.100 0.045 0.000 1.000 164 T CB 1.457 70.274 68.868 -0.085 0.000 1.483 164 T HN 1.555 nan 8.240 nan 0.000 0.499 165 Y N -0.636 119.553 120.300 -0.186 0.000 2.840 165 Y HA 0.854 5.405 4.550 0.002 0.000 0.324 165 Y C -1.546 174.095 175.900 -0.432 0.000 1.378 165 Y CA -1.163 56.849 58.100 -0.146 0.000 1.077 165 Y CB 0.732 39.186 38.460 -0.010 0.000 1.361 165 Y HN 0.780 nan 8.280 nan 0.000 0.459 166 H N 0.358 119.433 119.070 0.009 0.000 2.690 166 H HA 0.642 5.199 4.556 0.002 0.000 0.368 166 H C -1.090 174.276 175.328 0.064 0.000 1.150 166 H CA -0.816 55.192 56.048 -0.068 0.000 1.174 166 H CB 1.976 31.749 29.762 0.019 0.000 1.684 166 H HN 0.703 nan 8.280 nan 0.000 0.538 167 L N 2.701 123.992 121.223 0.112 0.000 2.371 167 L HA 0.376 4.717 4.340 0.002 0.000 0.272 167 L C 0.282 177.227 176.870 0.126 0.000 1.124 167 L CA -0.969 53.965 54.840 0.156 0.000 0.816 167 L CB 0.416 42.535 42.059 0.099 0.000 1.129 167 L HN 0.399 nan 8.230 nan 0.000 0.448 168 R N 1.629 122.189 120.500 0.099 0.000 2.594 168 R HA -0.001 4.340 4.340 0.002 0.000 0.272 168 R C 0.991 177.291 176.300 -0.000 0.000 1.074 168 R CA -0.122 56.002 56.100 0.040 0.000 1.105 168 R CB 0.129 30.436 30.300 0.011 0.000 1.008 168 R HN 0.643 nan 8.270 nan 0.000 0.472 169 E N 1.475 121.673 120.200 -0.003 0.000 2.086 169 E HA -0.287 4.064 4.350 0.002 0.000 0.200 169 E C 1.261 177.850 176.600 -0.020 0.000 1.012 169 E CA 2.437 58.824 56.400 -0.022 0.000 0.812 169 E CB 0.159 29.848 29.700 -0.018 0.000 0.743 169 E HN 0.690 nan 8.360 nan 0.000 0.453 170 S N -0.054 115.638 115.700 -0.014 0.000 2.382 170 S HA -0.200 4.271 4.470 0.002 0.000 0.228 170 S C 1.782 176.390 174.600 0.014 0.000 1.027 170 S CA 1.359 59.575 58.200 0.027 0.000 0.991 170 S CB -0.321 62.925 63.200 0.076 0.000 0.823 170 S HN 0.347 nan 8.310 nan 0.000 0.469 171 E N 0.908 120.988 120.200 -0.200 0.000 2.072 171 E HA -0.041 4.310 4.350 0.002 0.000 0.191 171 E C 2.027 178.762 176.600 0.225 0.000 0.985 171 E CA 1.057 57.351 56.400 -0.177 0.000 0.801 171 E CB -0.332 29.260 29.700 -0.180 0.000 0.750 171 E HN 0.423 nan 8.360 nan 0.000 0.452 172 L N 0.727 121.987 121.223 0.062 0.000 2.042 172 L HA -0.176 4.164 4.340 0.002 0.000 0.210 172 L C 2.175 179.039 176.870 -0.009 0.000 1.076 172 L CA 1.385 56.200 54.840 -0.042 0.000 0.749 172 L CB -0.254 41.714 42.059 -0.151 0.000 0.893 172 L HN -0.037 nan 8.230 nan 0.000 0.432 173 V N -0.638 119.304 119.914 0.046 0.000 2.295 173 V HA -0.301 3.820 4.120 0.002 0.000 0.246 173 V C 2.302 178.494 176.094 0.164 0.000 1.049 173 V CA 2.092 64.429 62.300 0.061 0.000 1.024 173 V CB -0.883 30.975 31.823 0.058 0.000 0.648 173 V HN 0.582 nan 8.190 nan 0.000 0.447 174 F N 2.065 122.099 119.950 0.140 0.000 2.186 174 F HA 0.014 4.542 4.527 0.002 0.000 0.299 174 F C 2.093 178.033 175.800 0.233 0.000 1.090 174 F CA 1.580 59.712 58.000 0.219 0.000 1.307 174 F CB -0.752 38.450 39.000 0.338 0.000 1.019 174 F HN 0.114 nan 8.300 nan 0.000 0.489 175 G N -0.239 108.649 108.800 0.146 0.000 2.403 175 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 175 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 175 G C 1.790 176.574 174.900 -0.194 0.000 1.154 175 G CA 0.632 45.721 45.100 -0.017 0.000 0.784 175 G HN 0.597 nan 8.290 nan 0.000 0.538 176 A N 0.941 123.679 122.820 -0.137 0.000 1.898 176 A HA 0.069 4.390 4.320 0.002 0.000 0.216 176 A C 2.279 179.871 177.584 0.013 0.000 1.181 176 A CA 1.809 53.770 52.037 -0.126 0.000 0.620 176 A CB -0.306 18.651 19.000 -0.070 0.000 0.819 176 A HN 0.348 nan 8.150 nan 0.000 0.442 177 K N -0.956 119.487 120.400 0.071 0.000 2.063 177 K HA -0.195 4.126 4.320 0.002 0.000 0.208 177 K C 2.332 178.992 176.600 0.101 0.000 1.048 177 K CA 1.614 58.045 56.287 0.240 0.000 0.928 177 K CB -0.123 32.565 32.500 0.314 0.000 0.713 177 K HN 0.349 nan 8.250 nan 0.000 0.442 178 Q N 0.418 120.094 119.800 -0.207 0.000 2.119 178 Q HA -0.029 4.312 4.340 0.002 0.000 0.201 178 Q C 1.894 177.748 176.000 -0.243 0.000 0.972 178 Q CA 1.703 57.290 55.803 -0.360 0.000 0.847 178 Q CB -0.273 28.137 28.738 -0.547 0.000 0.903 178 Q HN 0.344 nan 8.270 nan 0.000 0.433 179 A N -0.784 121.895 122.820 -0.235 0.000 1.933 179 A HA -0.178 4.143 4.320 0.002 0.000 0.218 179 A C 1.813 179.421 177.584 0.040 0.000 1.175 179 A CA 1.419 53.264 52.037 -0.320 0.000 0.628 179 A CB -1.034 17.414 19.000 -0.920 0.000 0.814 179 A HN 0.640 nan 8.150 nan 0.000 0.444 180 W N 0.909 122.222 121.300 0.021 0.000 2.378 180 W HA -0.102 4.558 4.660 0.001 0.000 0.313 180 W C 2.313 178.796 176.519 -0.061 0.000 1.197 180 W CA 1.447 58.834 57.345 0.070 0.000 1.304 180 W CB -0.752 28.751 29.460 0.071 0.000 1.148 180 W HN 0.348 nan 8.180 nan 0.000 0.494 181 R N 0.325 120.737 120.500 -0.147 0.000 2.117 181 R HA -0.216 4.125 4.340 0.002 0.000 0.243 181 R C 1.592 177.717 176.300 -0.291 0.000 1.143 181 R CA 1.929 57.716 56.100 -0.521 0.000 0.968 181 R CB -0.553 29.106 30.300 -1.069 0.000 0.863 181 R HN 0.117 nan 8.270 nan 0.000 0.444 182 N N 0.096 118.686 118.700 -0.183 0.000 2.422 182 N HA 0.030 4.771 4.740 0.002 0.000 0.181 182 N C -0.355 175.108 175.510 -0.078 0.000 1.080 182 N CA 0.670 53.637 53.050 -0.138 0.000 0.893 182 N CB 0.388 38.794 38.487 -0.135 0.000 0.973 182 N HN 0.173 nan 8.380 nan 0.000 0.456 183 A N 2.131 124.954 122.820 0.004 0.000 2.489 183 A HA 0.200 4.521 4.320 0.002 0.000 0.289 183 A C -1.261 176.311 177.584 -0.020 0.000 1.216 183 A CA -0.876 51.171 52.037 0.015 0.000 0.883 183 A CB 0.196 19.257 19.000 0.102 0.000 1.110 183 A HN 0.032 nan 8.150 nan 0.000 0.523 184 P HA -0.129 nan 4.420 nan 0.000 0.219 184 P C 1.104 178.368 177.300 -0.061 0.000 1.146 184 P CA 1.119 64.175 63.100 -0.073 0.000 0.808 184 P CB 0.140 31.765 31.700 -0.125 0.000 0.779 185 R N -1.905 118.526 120.500 -0.116 0.000 2.310 185 R HA 0.115 4.456 4.340 0.002 0.000 0.202 185 R C 0.323 176.644 176.300 0.035 0.000 0.933 185 R CA -0.045 56.005 56.100 -0.083 0.000 1.054 185 R CB -0.505 29.534 30.300 -0.434 0.000 0.985 185 R HN 0.193 nan 8.270 nan 0.000 0.489 186 C N 0.422 119.730 119.300 0.013 0.000 2.239 186 C HA 0.237 4.698 4.460 0.002 0.000 0.325 186 C C 1.878 176.845 174.990 -0.038 0.000 1.231 186 C CA -0.754 58.300 59.018 0.060 0.000 1.652 186 C CB 0.475 28.322 27.740 0.178 0.000 2.284 186 C HN 0.280 nan 8.230 nan 0.000 0.499 187 V N 6.014 125.857 119.914 -0.119 0.000 3.217 187 V HA 0.154 4.275 4.120 0.002 0.000 0.264 187 V C 1.857 177.987 176.094 0.061 0.000 1.135 187 V CA 2.341 64.474 62.300 -0.278 0.000 1.142 187 V CB -0.225 31.468 31.823 -0.217 0.000 0.754 187 V HN 1.082 nan 8.190 nan 0.000 0.484 188 G N -0.758 108.111 108.800 0.115 0.000 3.141 188 G HA2 0.005 3.966 3.960 0.002 0.000 0.218 188 G HA3 0.005 3.966 3.960 0.002 0.000 0.218 188 G C 1.328 176.290 174.900 0.104 0.000 1.170 188 G CA -0.273 44.916 45.100 0.149 0.000 0.769 188 G HN 0.456 nan 8.290 nan 0.000 0.546 189 R N -0.274 120.207 120.500 -0.032 0.000 2.328 189 R HA 0.086 4.427 4.340 0.002 0.000 0.207 189 R C 2.042 177.944 176.300 -0.664 0.000 1.056 189 R CA 0.180 55.960 56.100 -0.533 0.000 1.016 189 R CB -0.213 29.721 30.300 -0.611 0.000 0.872 189 R HN 0.433 nan 8.270 nan 0.000 0.471 190 I N 1.038 121.411 120.570 -0.328 0.000 2.423 190 I HA -0.279 3.892 4.170 0.002 0.000 0.254 190 I C 1.589 177.622 176.117 -0.141 0.000 1.151 190 I CA 1.422 62.670 61.300 -0.087 0.000 1.421 190 I CB 0.145 38.187 38.000 0.069 0.000 1.079 190 I HN 0.147 nan 8.210 nan 0.000 0.431 191 Q N 0.429 120.096 119.800 -0.221 0.000 2.444 191 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 191 Q C 1.680 177.283 176.000 -0.661 0.000 0.948 191 Q CA 0.698 56.363 55.803 -0.231 0.000 0.946 191 Q CB -0.351 28.424 28.738 0.062 0.000 1.027 191 Q HN 0.818 nan 8.270 nan 0.000 0.513 192 W N 0.029 120.659 121.300 -1.116 0.000 2.331 192 W HA -0.130 4.531 4.660 0.002 0.000 0.291 192 W C 1.277 177.512 176.519 -0.473 0.000 1.214 192 W CA 1.142 57.671 57.345 -1.361 0.000 1.228 192 W CB -1.296 27.555 29.460 -1.016 0.000 1.135 192 W HN 0.087 nan 8.180 nan 0.000 0.537 193 G N 1.188 109.335 108.800 -1.088 0.000 2.534 193 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 193 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 193 G C 0.718 175.440 174.900 -0.297 0.000 1.128 193 G CA 0.122 44.703 45.100 -0.865 0.000 0.784 193 G HN 0.200 nan 8.290 nan 0.000 0.542 194 K N 0.033 120.353 120.400 -0.133 0.000 2.419 194 K HA 0.547 4.868 4.320 0.002 0.000 0.244 194 K C -1.605 175.131 176.600 0.227 0.000 1.045 194 K CA -0.518 55.797 56.287 0.047 0.000 1.004 194 K CB 0.609 33.158 32.500 0.082 0.000 1.376 194 K HN 0.081 nan 8.250 nan 0.000 0.460 195 L N 2.779 124.108 121.223 0.176 0.000 2.528 195 L HA 0.330 4.671 4.340 0.002 0.000 0.267 195 L C -1.420 175.461 176.870 0.017 0.000 0.961 195 L CA -0.449 54.503 54.840 0.188 0.000 0.866 195 L CB 1.907 44.157 42.059 0.318 0.000 1.248 195 L HN 0.381 nan 8.230 nan 0.000 0.404 196 Q N 3.006 122.765 119.800 -0.068 0.000 2.293 196 Q HA 0.527 4.868 4.340 0.002 0.000 0.263 196 Q C -1.440 174.246 176.000 -0.523 0.000 1.002 196 Q CA 0.055 55.644 55.803 -0.356 0.000 0.910 196 Q CB 1.093 29.512 28.738 -0.532 0.000 1.185 196 Q HN 0.539 nan 8.270 nan 0.000 0.401 197 V N 6.308 125.909 119.914 -0.522 0.000 2.347 197 V HA 0.397 4.517 4.120 0.002 0.000 0.280 197 V C -0.741 175.008 176.094 -0.574 0.000 1.021 197 V CA -0.566 61.485 62.300 -0.414 0.000 0.847 197 V CB 0.449 32.146 31.823 -0.210 0.000 0.990 197 V HN 0.634 nan 8.190 nan 0.000 0.444 198 F N 2.596 122.432 119.950 -0.190 0.000 2.405 198 F HA 0.372 4.900 4.527 0.001 0.000 0.355 198 F C 0.539 176.183 175.800 -0.261 0.000 1.121 198 F CA -0.924 56.957 58.000 -0.199 0.000 1.112 198 F CB 0.980 39.876 39.000 -0.172 0.000 1.126 198 F HN 0.418 nan 8.300 nan 0.000 0.481 199 D N 3.179 123.538 120.400 -0.069 0.000 2.352 199 D HA 0.339 4.980 4.640 0.002 0.000 0.245 199 D C 0.164 176.298 176.300 -0.276 0.000 1.224 199 D CA 0.110 54.008 54.000 -0.169 0.000 0.879 199 D CB 1.070 41.811 40.800 -0.099 0.000 1.057 199 D HN 0.619 nan 8.370 nan 0.000 0.491 200 A N 4.591 127.074 122.820 -0.562 0.000 2.630 200 A HA 0.161 4.482 4.320 0.002 0.000 0.290 200 A C 1.522 178.799 177.584 -0.511 0.000 1.267 200 A CA -0.398 51.050 52.037 -0.982 0.000 0.950 200 A CB 0.010 17.913 19.000 -1.829 0.000 1.144 200 A HN 0.547 nan 8.150 nan 0.000 0.527 201 R N 0.865 121.206 120.500 -0.264 0.000 2.307 201 R HA -0.030 4.311 4.340 0.002 0.000 0.199 201 R C 0.027 176.285 176.300 -0.068 0.000 1.000 201 R CA 0.951 56.975 56.100 -0.127 0.000 1.023 201 R CB 0.085 30.369 30.300 -0.027 0.000 0.908 201 R HN 0.626 nan 8.270 nan 0.000 0.473 202 D N 0.025 120.403 120.400 -0.037 0.000 3.072 202 D HA -0.010 4.631 4.640 0.002 0.000 0.250 202 D C -0.649 175.719 176.300 0.114 0.000 1.304 202 D CA -0.334 53.694 54.000 0.046 0.000 0.861 202 D CB -0.331 40.513 40.800 0.074 0.000 1.062 202 D HN -0.040 nan 8.370 nan 0.000 0.481 203 C N 1.210 120.544 119.300 0.056 0.000 2.329 203 C HA 0.561 5.022 4.460 0.002 0.000 0.329 203 C C 1.271 176.380 174.990 0.198 0.000 1.275 203 C CA -0.188 58.928 59.018 0.164 0.000 1.726 203 C CB 0.520 28.345 27.740 0.142 0.000 2.291 203 C HN 0.507 nan 8.230 nan 0.000 0.514 204 S N 2.345 118.209 115.700 0.274 0.000 2.819 204 S HA 0.360 4.831 4.470 0.002 0.000 0.249 204 S C -0.102 174.668 174.600 0.283 0.000 1.030 204 S CA 0.104 58.498 58.200 0.324 0.000 1.052 204 S CB -0.251 63.072 63.200 0.204 0.000 1.017 204 S HN 1.302 nan 8.310 nan 0.000 0.576 205 S N -0.527 115.344 115.700 0.286 0.000 2.552 205 S HA 0.760 5.231 4.470 0.002 0.000 0.272 205 S C 0.738 175.431 174.600 0.155 0.000 1.150 205 S CA -0.330 57.976 58.200 0.176 0.000 0.849 205 S CB 0.903 64.183 63.200 0.132 0.000 1.113 205 S HN 0.558 nan 8.310 nan 0.000 0.458 206 A N 1.495 124.381 122.820 0.109 0.000 1.940 206 A HA -0.099 4.221 4.320 0.002 0.000 0.219 206 A C 2.141 179.676 177.584 -0.081 0.000 1.176 206 A CA 1.709 53.788 52.037 0.070 0.000 0.631 206 A CB -0.970 18.148 19.000 0.197 0.000 0.814 206 A HN 0.793 nan 8.150 nan 0.000 0.446 207 Q N -0.183 119.642 119.800 0.041 0.000 2.077 207 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 207 Q C 1.964 177.948 176.000 -0.025 0.000 0.989 207 Q CA 2.203 57.991 55.803 -0.026 0.000 0.853 207 Q CB -0.349 28.464 28.738 0.125 0.000 0.907 207 Q HN 0.837 nan 8.270 nan 0.000 0.418 208 E N -0.300 119.938 120.200 0.063 0.000 2.077 208 E HA -0.153 4.198 4.350 0.002 0.000 0.193 208 E C 2.160 178.898 176.600 0.230 0.000 0.989 208 E CA 1.054 57.530 56.400 0.126 0.000 0.800 208 E CB -0.148 29.676 29.700 0.206 0.000 0.746 208 E HN 0.363 nan 8.360 nan 0.000 0.452 209 M N 0.041 119.730 119.600 0.149 0.000 2.106 209 M HA -0.189 4.292 4.480 0.002 0.000 0.259 209 M C 2.235 178.593 176.300 0.097 0.000 1.068 209 M CA 1.387 56.721 55.300 0.058 0.000 1.100 209 M CB -0.418 31.955 32.600 -0.378 0.000 1.351 209 M HN 0.113 nan 8.290 nan 0.000 0.404 210 F N 1.491 121.256 119.950 -0.309 0.000 2.075 210 F HA -0.194 4.334 4.527 0.001 0.000 0.297 210 F C 2.372 178.070 175.800 -0.171 0.000 1.113 210 F CA 2.024 59.785 58.000 -0.399 0.000 1.218 210 F CB -0.905 37.531 39.000 -0.941 0.000 0.984 210 F HN 0.053 nan 8.300 nan 0.000 0.472 211 T N -0.211 114.166 114.554 -0.295 0.000 2.635 211 T HA -0.283 4.068 4.350 0.002 0.000 0.267 211 T C 1.765 176.297 174.700 -0.280 0.000 1.040 211 T CA 2.134 64.021 62.100 -0.354 0.000 1.156 211 T CB -0.911 67.796 68.868 -0.268 0.000 0.863 211 T HN 0.313 nan 8.240 nan 0.000 0.430 212 Y N 0.929 121.173 120.300 -0.094 0.000 2.165 212 Y HA -0.043 4.508 4.550 0.002 0.000 0.286 212 Y C 2.277 178.117 175.900 -0.101 0.000 1.155 212 Y CA 0.677 58.728 58.100 -0.081 0.000 1.164 212 Y CB -0.549 37.945 38.460 0.056 0.000 0.978 212 Y HN 0.211 nan 8.280 nan 0.000 0.513 213 I N -1.711 118.935 120.570 0.127 0.000 2.252 213 I HA -0.335 3.836 4.170 0.002 0.000 0.245 213 I C 2.263 178.326 176.117 -0.089 0.000 1.102 213 I CA 0.882 62.208 61.300 0.043 0.000 1.385 213 I CB -0.490 37.544 38.000 0.057 0.000 1.064 213 I HN 0.279 nan 8.210 nan 0.000 0.414 214 C N 0.779 119.908 119.300 -0.286 0.000 2.429 214 C HA -0.144 4.317 4.460 0.002 0.000 0.277 214 C C 2.628 177.512 174.990 -0.176 0.000 1.262 214 C CA 0.833 59.674 59.018 -0.296 0.000 1.733 214 C CB -1.425 26.012 27.740 -0.506 0.000 2.010 214 C HN 0.551 nan 8.230 nan 0.000 0.483 215 N N 0.075 118.650 118.700 -0.208 0.000 2.069 215 N HA -0.157 4.584 4.740 0.002 0.000 0.191 215 N C 1.419 176.803 175.510 -0.210 0.000 1.031 215 N CA 1.650 54.565 53.050 -0.225 0.000 0.852 215 N CB -0.895 37.395 38.487 -0.328 0.000 1.018 215 N HN 0.753 nan 8.380 nan 0.000 0.423 216 H N 0.594 119.480 119.070 -0.307 0.000 2.289 216 H HA -0.010 4.547 4.556 0.002 0.000 0.296 216 H C 2.135 177.481 175.328 0.029 0.000 1.091 216 H CA 1.900 57.843 56.048 -0.175 0.000 1.274 216 H CB -0.148 29.572 29.762 -0.070 0.000 1.364 216 H HN 0.121 nan 8.280 nan 0.000 0.490 217 I N 0.363 121.078 120.570 0.242 0.000 2.179 217 I HA -0.264 3.907 4.170 0.002 0.000 0.242 217 I C 2.684 178.867 176.117 0.110 0.000 1.088 217 I CA 1.504 62.913 61.300 0.181 0.000 1.357 217 I CB -0.334 37.704 38.000 0.063 0.000 1.051 217 I HN 0.323 nan 8.210 nan 0.000 0.409 218 K N 0.359 120.791 120.400 0.053 0.000 2.026 218 K HA -0.267 4.054 4.320 0.002 0.000 0.208 218 K C 2.373 179.010 176.600 0.062 0.000 1.048 218 K CA 1.789 58.096 56.287 0.034 0.000 0.929 218 K CB -0.294 32.204 32.500 -0.003 0.000 0.713 218 K HN 0.219 nan 8.250 nan 0.000 0.439 219 Y N 0.634 120.928 120.300 -0.010 0.000 2.114 219 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 219 Y C 1.997 177.937 175.900 0.067 0.000 1.143 219 Y CA 1.908 60.035 58.100 0.045 0.000 1.135 219 Y CB -0.397 38.135 38.460 0.119 0.000 0.980 219 Y HN 0.146 nan 8.280 nan 0.000 0.499 220 A N -0.930 121.993 122.820 0.170 0.000 1.930 220 A HA -0.121 4.200 4.320 0.002 0.000 0.217 220 A C 2.184 179.805 177.584 0.063 0.000 1.175 220 A CA 2.026 54.141 52.037 0.129 0.000 0.627 220 A CB -1.215 17.910 19.000 0.207 0.000 0.815 220 A HN 0.519 nan 8.150 nan 0.000 0.443 221 T N -0.382 114.211 114.554 0.064 0.000 2.701 221 T HA -0.114 4.237 4.350 0.002 0.000 0.263 221 T C 1.030 175.730 174.700 0.000 0.000 1.040 221 T CA 1.092 63.226 62.100 0.057 0.000 1.147 221 T CB -0.483 68.423 68.868 0.063 0.000 0.865 221 T HN 0.738 nan 8.240 nan 0.000 0.426 222 N N 0.712 119.381 118.700 -0.051 0.000 2.725 222 N HA -0.270 4.471 4.740 0.002 0.000 0.251 222 N C -0.543 174.938 175.510 -0.050 0.000 1.031 222 N CA 0.259 53.255 53.050 -0.089 0.000 0.720 222 N CB -0.542 37.851 38.487 -0.158 0.000 0.930 222 N HN 0.422 nan 8.380 nan 0.000 0.543 223 R N -2.289 118.195 120.500 -0.027 0.000 3.758 223 R HA -0.247 4.094 4.340 0.002 0.000 0.299 223 R C 1.182 177.469 176.300 -0.022 0.000 1.182 223 R CA 1.210 57.296 56.100 -0.022 0.000 0.809 223 R CB -2.057 28.226 30.300 -0.028 0.000 1.249 223 R HN 0.832 nan 8.270 nan 0.000 0.497 224 G N -0.302 108.494 108.800 -0.007 0.000 2.218 224 G HA2 -0.326 3.635 3.960 0.002 0.000 0.216 224 G HA3 -0.326 3.635 3.960 0.002 0.000 0.216 224 G C -0.103 174.793 174.900 -0.006 0.000 0.994 224 G CA 0.063 45.162 45.100 -0.001 0.000 0.637 224 G HN 0.467 nan 8.290 nan 0.000 0.505 225 N N 1.089 119.772 118.700 -0.029 0.000 3.083 225 N HA 0.444 5.185 4.740 0.002 0.000 0.260 225 N C 0.102 175.591 175.510 -0.036 0.000 1.163 225 N CA -0.634 52.383 53.050 -0.055 0.000 1.060 225 N CB -0.025 38.420 38.487 -0.068 0.000 1.345 225 N HN 0.132 nan 8.380 nan 0.000 0.515 226 L N 2.346 123.579 121.223 0.017 0.000 2.485 226 L HA 0.168 4.509 4.340 0.002 0.000 0.275 226 L C 0.637 177.638 176.870 0.218 0.000 1.207 226 L CA 0.810 55.735 54.840 0.142 0.000 0.855 226 L CB 0.436 42.675 42.059 0.300 0.000 1.114 226 L HN 0.357 nan 8.230 nan 0.000 0.485 227 R N 1.214 121.845 120.500 0.219 0.000 2.575 227 R HA 0.429 4.770 4.340 0.002 0.000 0.293 227 R C -0.700 175.772 176.300 0.287 0.000 0.983 227 R CA -0.660 55.594 56.100 0.257 0.000 0.887 227 R CB 1.767 32.089 30.300 0.037 0.000 1.184 227 R HN 0.607 nan 8.270 nan 0.000 0.445 228 S N 1.499 117.368 115.700 0.283 0.000 2.549 228 S HA 0.413 4.884 4.470 0.002 0.000 0.286 228 S C -0.183 174.477 174.600 0.101 0.000 1.314 228 S CA -0.193 58.062 58.200 0.091 0.000 1.062 228 S CB 1.166 64.357 63.200 -0.014 0.000 0.865 228 S HN 0.692 nan 8.310 nan 0.000 0.498 229 A N 2.455 125.292 122.820 0.029 0.000 2.609 229 A HA 0.854 5.175 4.320 0.002 0.000 0.291 229 A C -1.213 176.432 177.584 0.102 0.000 1.096 229 A CA -0.685 51.331 52.037 -0.035 0.000 0.684 229 A CB 1.249 20.143 19.000 -0.175 0.000 1.282 229 A HN 0.803 nan 8.150 nan 0.000 0.412 230 I N 0.265 120.903 120.570 0.114 0.000 2.692 230 I HA 0.601 4.772 4.170 0.002 0.000 0.293 230 I C -1.107 175.160 176.117 0.251 0.000 1.200 230 I CA -0.051 61.418 61.300 0.283 0.000 1.036 230 I CB 2.402 40.510 38.000 0.179 0.000 1.258 230 I HN 0.617 nan 8.210 nan 0.000 0.421 231 T N 6.132 120.846 114.554 0.266 0.000 2.797 231 T HA 0.515 4.866 4.350 0.002 0.000 0.279 231 T C -0.877 173.655 174.700 -0.281 0.000 0.991 231 T CA -0.385 61.712 62.100 -0.006 0.000 0.979 231 T CB 1.715 70.543 68.868 -0.067 0.000 0.943 231 T HN 0.266 nan 8.240 nan 0.000 0.444 232 V N 4.883 124.537 119.914 -0.433 0.000 2.326 232 V HA 0.469 4.590 4.120 0.002 0.000 0.281 232 V C -0.505 175.282 176.094 -0.511 0.000 1.015 232 V CA -0.843 61.218 62.300 -0.397 0.000 0.823 232 V CB 0.082 31.634 31.823 -0.451 0.000 1.009 232 V HN 0.727 nan 8.190 nan 0.000 0.436 233 F N 5.187 125.053 119.950 -0.139 0.000 2.352 233 F HA 0.508 5.036 4.527 0.001 0.000 0.304 233 F C -1.816 173.893 175.800 -0.153 0.000 1.215 233 F CA -2.333 55.519 58.000 -0.247 0.000 1.121 233 F CB 0.148 39.004 39.000 -0.240 0.000 1.329 233 F HN 0.280 nan 8.300 nan 0.000 0.528 234 P HA 0.044 nan 4.420 nan 0.000 0.268 234 P C -1.115 176.227 177.300 0.071 0.000 1.205 234 P CA -0.374 62.658 63.100 -0.113 0.000 0.771 234 P CB 0.268 31.707 31.700 -0.435 0.000 0.858 235 Q N 3.384 123.196 119.800 0.020 0.000 2.474 235 Q HA 0.122 4.463 4.340 0.002 0.000 0.256 235 Q C -0.165 175.761 176.000 -0.123 0.000 1.048 235 Q CA -0.411 55.178 55.803 -0.357 0.000 0.922 235 Q CB 0.448 28.728 28.738 -0.765 0.000 1.288 235 Q HN 0.332 nan 8.270 nan 0.000 0.484 236 R N 0.401 120.799 120.500 -0.169 0.000 2.640 236 R HA 0.298 4.639 4.340 0.002 0.000 0.270 236 R C -0.553 175.698 176.300 -0.083 0.000 1.024 236 R CA 0.457 56.516 56.100 -0.067 0.000 1.085 236 R CB -0.047 30.197 30.300 -0.093 0.000 0.963 236 R HN 0.712 nan 8.270 nan 0.000 0.426 237 A N 4.037 126.848 122.820 -0.016 0.000 2.371 237 A HA 0.488 4.809 4.320 0.002 0.000 0.311 237 A C -1.761 175.816 177.584 -0.011 0.000 1.068 237 A CA -1.688 50.340 52.037 -0.015 0.000 0.744 237 A CB 1.518 20.538 19.000 0.034 0.000 1.239 237 A HN 0.400 nan 8.150 nan 0.000 0.435 238 P HA -0.210 nan 4.420 nan 0.000 0.219 238 P C 1.487 178.787 177.300 -0.000 0.000 1.161 238 P CA 2.399 65.493 63.100 -0.010 0.000 0.909 238 P CB 0.174 31.872 31.700 -0.004 0.000 0.793 239 G N -1.298 107.507 108.800 0.009 0.000 2.848 239 G HA2 0.041 4.002 3.960 0.002 0.000 0.208 239 G HA3 0.041 4.002 3.960 0.002 0.000 0.208 239 G C 0.465 175.371 174.900 0.009 0.000 1.152 239 G CA 0.045 45.151 45.100 0.011 0.000 0.789 239 G HN 0.421 nan 8.290 nan 0.000 0.531 240 R N -2.430 118.074 120.500 0.007 0.000 2.733 240 R HA 0.619 4.960 4.340 0.002 0.000 0.272 240 R C 0.223 176.520 176.300 -0.005 0.000 1.029 240 R CA -0.363 55.737 56.100 0.001 0.000 0.888 240 R CB 0.025 30.326 30.300 0.001 0.000 1.251 240 R HN 0.013 nan 8.270 nan 0.000 0.464 241 G N 0.076 108.864 108.800 -0.020 0.000 2.699 241 G HA2 0.243 4.204 3.960 0.002 0.000 0.246 241 G HA3 0.243 4.204 3.960 0.002 0.000 0.246 241 G C -0.905 173.977 174.900 -0.029 0.000 1.219 241 G CA -0.373 44.714 45.100 -0.021 0.000 0.866 241 G HN 0.581 nan 8.290 nan 0.000 0.572 242 D N -0.534 119.867 120.400 0.002 0.000 2.225 242 D HA 0.309 4.950 4.640 0.002 0.000 0.249 242 D C -0.079 176.240 176.300 0.032 0.000 1.052 242 D CA -0.085 53.952 54.000 0.062 0.000 0.909 242 D CB 1.117 41.968 40.800 0.086 0.000 1.186 242 D HN 0.113 nan 8.370 nan 0.000 0.431 243 F N 1.719 121.703 119.950 0.057 0.000 2.543 243 F HA 0.184 4.712 4.527 0.001 0.000 0.375 243 F C 1.263 177.103 175.800 0.066 0.000 1.075 243 F CA 0.291 58.315 58.000 0.041 0.000 1.225 243 F CB 0.431 39.448 39.000 0.029 0.000 1.099 243 F HN -0.172 nan 8.300 nan 0.000 0.561 244 R N 3.680 124.319 120.500 0.232 0.000 2.698 244 R HA 0.512 4.853 4.340 0.002 0.000 0.275 244 R C -1.228 175.219 176.300 0.245 0.000 1.001 244 R CA -0.965 55.281 56.100 0.242 0.000 0.896 244 R CB 2.185 32.658 30.300 0.289 0.000 1.218 244 R HN 0.589 nan 8.270 nan 0.000 0.462 245 I N 1.603 122.303 120.570 0.217 0.000 2.336 245 I HA 0.183 4.354 4.170 0.002 0.000 0.292 245 I C 0.546 176.877 176.117 0.356 0.000 0.991 245 I CA -0.360 61.069 61.300 0.215 0.000 1.227 245 I CB 1.107 39.174 38.000 0.112 0.000 1.366 245 I HN 0.517 nan 8.210 nan 0.000 0.466 246 W N 3.283 124.619 121.300 0.059 0.000 2.476 246 W HA -0.012 4.649 4.660 0.002 0.000 0.281 246 W C 0.907 177.505 176.519 0.132 0.000 1.230 246 W CA -0.040 57.391 57.345 0.144 0.000 1.287 246 W CB -0.818 28.692 29.460 0.083 0.000 1.108 246 W HN 0.393 nan 8.180 nan 0.000 0.567 247 N N 0.059 118.906 118.700 0.245 0.000 2.479 247 N HA -0.004 4.737 4.740 0.002 0.000 0.257 247 N C 1.363 176.933 175.510 0.101 0.000 1.232 247 N CA 0.888 54.007 53.050 0.115 0.000 0.920 247 N CB 0.772 39.267 38.487 0.013 0.000 1.105 247 N HN -0.093 nan 8.380 nan 0.000 0.444 248 S N 0.714 116.463 115.700 0.082 0.000 2.414 248 S HA -0.007 4.464 4.470 0.002 0.000 0.227 248 S C 0.331 174.930 174.600 -0.002 0.000 1.022 248 S CA 0.589 58.829 58.200 0.067 0.000 0.958 248 S CB 0.087 63.347 63.200 0.101 0.000 0.797 248 S HN 0.637 nan 8.310 nan 0.000 0.493 249 Q N -0.595 119.185 119.800 -0.033 0.000 2.451 249 Q HA 0.517 4.858 4.340 0.002 0.000 0.281 249 Q C 0.322 176.239 176.000 -0.139 0.000 1.099 249 Q CA -0.593 55.151 55.803 -0.100 0.000 0.806 249 Q CB 1.952 30.651 28.738 -0.065 0.000 1.419 249 Q HN 0.110 nan 8.270 nan 0.000 0.427 250 L N 0.095 121.213 121.223 -0.174 0.000 2.083 250 L HA -0.029 4.312 4.340 0.002 0.000 0.209 250 L C 0.443 177.172 176.870 -0.235 0.000 1.083 250 L CA 0.974 55.713 54.840 -0.169 0.000 0.752 250 L CB 0.051 42.008 42.059 -0.170 0.000 0.899 250 L HN 0.288 nan 8.230 nan 0.000 0.433 251 V N 0.754 120.439 119.914 -0.382 0.000 2.409 251 V HA 0.496 4.617 4.120 0.002 0.000 0.291 251 V C -0.239 175.300 176.094 -0.926 0.000 1.020 251 V CA -0.676 61.223 62.300 -0.669 0.000 0.848 251 V CB 1.646 32.944 31.823 -0.875 0.000 0.990 251 V HN 0.194 nan 8.190 nan 0.000 0.430 252 R N 2.756 122.832 120.500 -0.706 0.000 2.643 252 R HA 0.470 4.811 4.340 0.002 0.000 0.269 252 R C -1.917 174.148 176.300 -0.392 0.000 1.037 252 R CA -0.802 55.006 56.100 -0.487 0.000 0.894 252 R CB 2.400 32.580 30.300 -0.200 0.000 1.238 252 R HN 0.567 nan 8.270 nan 0.000 0.459 253 Y N 0.369 120.642 120.300 -0.046 0.000 2.310 253 Y HA 0.455 5.006 4.550 0.001 0.000 0.326 253 Y C 0.946 176.807 175.900 -0.066 0.000 1.151 253 Y CA -0.743 57.354 58.100 -0.006 0.000 1.195 253 Y CB 1.142 39.680 38.460 0.131 0.000 1.210 253 Y HN 0.691 nan 8.280 nan 0.000 0.483 254 A N 1.587 124.432 122.820 0.041 0.000 2.483 254 A HA 0.510 4.831 4.320 0.002 0.000 0.238 254 A C 0.625 177.986 177.584 -0.372 0.000 1.070 254 A CA 0.331 52.215 52.037 -0.255 0.000 0.770 254 A CB -0.307 18.407 19.000 -0.478 0.000 1.008 254 A HN 0.940 nan 8.150 nan 0.000 0.497 255 G N 0.748 109.323 108.800 -0.375 0.000 2.605 255 G HA2 0.542 4.503 3.960 0.002 0.000 0.304 255 G HA3 0.542 4.503 3.960 0.002 0.000 0.304 255 G C -1.154 173.586 174.900 -0.268 0.000 1.333 255 G CA -0.260 44.668 45.100 -0.286 0.000 0.973 255 G HN 0.513 nan 8.290 nan 0.000 0.507 256 Y N 1.526 121.836 120.300 0.016 0.000 2.353 256 Y HA 0.418 4.969 4.550 0.002 0.000 0.340 256 Y C 0.962 176.862 175.900 -0.000 0.000 0.972 256 Y CA -1.059 57.053 58.100 0.020 0.000 1.157 256 Y CB 1.284 39.752 38.460 0.015 0.000 1.157 256 Y HN 0.451 nan 8.280 nan 0.000 0.495 257 R N 3.536 124.121 120.500 0.142 0.000 2.370 257 R HA 0.110 4.451 4.340 0.002 0.000 0.309 257 R C -0.334 176.008 176.300 0.070 0.000 1.059 257 R CA -0.299 55.849 56.100 0.080 0.000 0.981 257 R CB 0.433 30.767 30.300 0.057 0.000 0.972 257 R HN 0.651 nan 8.270 nan 0.000 0.437 258 Q N 2.232 122.061 119.800 0.048 0.000 2.212 258 Q HA -0.019 4.322 4.340 0.002 0.000 0.238 258 Q C 0.731 176.740 176.000 0.016 0.000 0.955 258 Q CA -0.298 55.522 55.803 0.028 0.000 0.906 258 Q CB 1.023 29.773 28.738 0.021 0.000 1.215 258 Q HN 0.669 nan 8.270 nan 0.000 0.478 259 Q N 1.146 120.949 119.800 0.005 0.000 2.065 259 Q HA -0.229 4.112 4.340 0.002 0.000 0.213 259 Q C 0.201 176.204 176.000 0.005 0.000 1.012 259 Q CA 2.263 58.067 55.803 0.002 0.000 0.876 259 Q CB 0.078 28.813 28.738 -0.005 0.000 0.954 259 Q HN 0.704 nan 8.270 nan 0.000 0.413 260 D N -1.813 118.590 120.400 0.005 0.000 2.690 260 D HA 0.112 4.753 4.640 0.002 0.000 0.236 260 D C 0.828 177.133 176.300 0.009 0.000 1.218 260 D CA 0.624 54.628 54.000 0.006 0.000 0.829 260 D CB -0.241 40.561 40.800 0.003 0.000 1.009 260 D HN 0.516 nan 8.370 nan 0.000 0.482 261 G N 0.771 109.578 108.800 0.013 0.000 2.200 261 G HA2 -0.361 3.600 3.960 0.002 0.000 0.268 261 G HA3 -0.361 3.600 3.960 0.002 0.000 0.268 261 G C 0.486 175.395 174.900 0.016 0.000 0.986 261 G CA 0.896 46.006 45.100 0.016 0.000 0.677 261 G HN 0.746 nan 8.290 nan 0.000 0.532 262 S N -1.359 114.349 115.700 0.014 0.000 2.614 262 S HA 0.630 5.101 4.470 0.002 0.000 0.265 262 S C 0.344 174.952 174.600 0.013 0.000 1.303 262 S CA 0.102 58.309 58.200 0.012 0.000 1.000 262 S CB 1.807 65.012 63.200 0.009 0.000 0.935 262 S HN 0.910 nan 8.310 nan 0.000 0.551 263 V N 2.381 122.295 119.914 0.001 0.000 2.581 263 V HA 0.594 4.715 4.120 0.002 0.000 0.303 263 V C -0.011 176.074 176.094 -0.015 0.000 1.041 263 V CA -0.915 61.381 62.300 -0.006 0.000 0.907 263 V CB 1.708 33.508 31.823 -0.037 0.000 0.994 263 V HN 0.961 nan 8.190 nan 0.000 0.442 264 R N 2.543 123.059 120.500 0.027 0.000 2.295 264 R HA 0.714 5.055 4.340 0.002 0.000 0.324 264 R C 0.278 176.562 176.300 -0.027 0.000 0.968 264 R CA 0.938 57.059 56.100 0.035 0.000 0.837 264 R CB 0.928 31.311 30.300 0.139 0.000 1.133 264 R HN 1.251 nan 8.270 nan 0.000 0.450 265 G N 2.815 111.515 108.800 -0.167 0.000 2.484 265 G HA2 -0.235 3.726 3.960 0.002 0.000 0.225 265 G HA3 -0.235 3.726 3.960 0.002 0.000 0.225 265 G C -1.336 173.202 174.900 -0.604 0.000 1.250 265 G CA -0.107 44.810 45.100 -0.304 0.000 0.926 265 G HN 0.679 nan 8.290 nan 0.000 0.581 266 D N 1.561 121.704 120.400 -0.428 0.000 2.339 266 D HA 0.521 5.162 4.640 0.002 0.000 0.241 266 D C -0.977 175.205 176.300 -0.196 0.000 1.183 266 D CA -1.890 51.871 54.000 -0.399 0.000 0.859 266 D CB 1.362 42.244 40.800 0.136 0.000 1.067 266 D HN -0.001 nan 8.370 nan 0.000 0.484 267 P HA -0.055 nan 4.420 nan 0.000 0.225 267 P C 0.772 178.070 177.300 -0.004 0.000 1.148 267 P CA 0.714 63.767 63.100 -0.078 0.000 0.779 267 P CB 0.276 31.942 31.700 -0.057 0.000 0.780 268 A N -0.547 122.286 122.820 0.022 0.000 2.168 268 A HA -0.075 4.246 4.320 0.002 0.000 0.215 268 A C 1.465 179.092 177.584 0.073 0.000 1.152 268 A CA 1.156 53.239 52.037 0.076 0.000 0.716 268 A CB -0.704 18.362 19.000 0.110 0.000 0.794 268 A HN 0.145 nan 8.150 nan 0.000 0.465 269 N N -0.629 118.093 118.700 0.037 0.000 2.235 269 N HA 0.143 4.884 4.740 0.002 0.000 0.231 269 N C 1.053 176.550 175.510 -0.021 0.000 1.177 269 N CA 0.137 53.197 53.050 0.017 0.000 0.874 269 N CB 0.672 39.164 38.487 0.008 0.000 1.097 269 N HN 0.150 nan 8.380 nan 0.000 0.518 270 V N 1.198 121.107 119.914 -0.010 0.000 2.231 270 V HA -0.261 3.860 4.120 0.002 0.000 0.248 270 V C 2.433 178.527 176.094 0.000 0.000 1.054 270 V CA 1.896 64.191 62.300 -0.007 0.000 1.015 270 V CB -0.264 31.567 31.823 0.014 0.000 0.638 270 V HN 0.392 nan 8.190 nan 0.000 0.444 271 E N -0.579 119.628 120.200 0.011 0.000 2.051 271 E HA -0.251 4.100 4.350 0.002 0.000 0.192 271 E C 2.159 178.692 176.600 -0.112 0.000 0.991 271 E CA 1.690 58.079 56.400 -0.018 0.000 0.799 271 E CB -0.141 29.592 29.700 0.055 0.000 0.748 271 E HN 0.519 nan 8.360 nan 0.000 0.449 272 I N 0.786 121.298 120.570 -0.097 0.000 2.315 272 I HA -0.217 3.954 4.170 0.002 0.000 0.248 272 I C 2.075 178.135 176.117 -0.095 0.000 1.117 272 I CA 1.528 62.742 61.300 -0.142 0.000 1.404 272 I CB -0.395 37.561 38.000 -0.073 0.000 1.071 272 I HN 0.047 nan 8.210 nan 0.000 0.419 273 T N 0.213 114.734 114.554 -0.055 0.000 2.684 273 T HA -0.230 4.121 4.350 0.002 0.000 0.267 273 T C 1.795 176.554 174.700 0.098 0.000 1.036 273 T CA 2.001 64.110 62.100 0.014 0.000 1.148 273 T CB -0.341 68.518 68.868 -0.014 0.000 0.863 273 T HN 0.459 nan 8.240 nan 0.000 0.436 274 E N 0.462 120.692 120.200 0.050 0.000 2.110 274 E HA -0.030 4.321 4.350 0.002 0.000 0.193 274 E C 2.205 178.831 176.600 0.043 0.000 0.988 274 E CA 0.717 57.153 56.400 0.059 0.000 0.804 274 E CB -0.250 29.467 29.700 0.028 0.000 0.745 274 E HN 0.414 nan 8.360 nan 0.000 0.458 275 L N 0.102 121.310 121.223 -0.025 0.000 2.046 275 L HA -0.237 4.104 4.340 0.002 0.000 0.208 275 L C 2.537 179.483 176.870 0.126 0.000 1.077 275 L CA 0.758 55.610 54.840 0.020 0.000 0.747 275 L CB -0.405 41.565 42.059 -0.148 0.000 0.896 275 L HN 0.339 nan 8.230 nan 0.000 0.432 276 C N -0.014 119.317 119.300 0.052 0.000 2.429 276 C HA -0.150 4.311 4.460 0.002 0.000 0.277 276 C C 2.735 177.873 174.990 0.246 0.000 1.262 276 C CA 0.436 59.494 59.018 0.067 0.000 1.733 276 C CB -0.647 27.038 27.740 -0.091 0.000 2.010 276 C HN 0.418 nan 8.230 nan 0.000 0.483 277 I N 0.840 121.582 120.570 0.287 0.000 2.179 277 I HA -0.264 3.907 4.170 0.002 0.000 0.242 277 I C 2.845 179.029 176.117 0.112 0.000 1.088 277 I CA 1.820 63.261 61.300 0.235 0.000 1.357 277 I CB -0.907 37.204 38.000 0.185 0.000 1.051 277 I HN 0.498 nan 8.210 nan 0.000 0.409 278 Q N 1.016 120.860 119.800 0.073 0.000 2.291 278 Q HA -0.223 4.118 4.340 0.002 0.000 0.205 278 Q C 1.104 177.021 176.000 -0.139 0.000 0.970 278 Q CA 1.604 57.388 55.803 -0.032 0.000 0.876 278 Q CB -0.138 28.571 28.738 -0.050 0.000 0.935 278 Q HN 0.600 nan 8.270 nan 0.000 0.455 279 H N -1.055 117.998 119.070 -0.028 0.000 2.538 279 H HA 0.274 4.831 4.556 0.002 0.000 0.286 279 H C 0.695 175.993 175.328 -0.050 0.000 1.035 279 H CA 0.710 56.715 56.048 -0.072 0.000 1.169 279 H CB 0.620 30.291 29.762 -0.151 0.000 1.417 279 H HN 0.514 nan 8.280 nan 0.000 0.567 280 G N -0.366 108.472 108.800 0.063 0.000 2.159 280 G HA2 -0.262 3.699 3.960 0.002 0.000 0.227 280 G HA3 -0.262 3.699 3.960 0.002 0.000 0.227 280 G C -0.073 174.887 174.900 0.099 0.000 0.986 280 G CA -0.181 44.942 45.100 0.039 0.000 0.651 280 G HN 0.397 nan 8.290 nan 0.000 0.523 281 W N 2.550 123.825 121.300 -0.042 0.000 2.253 281 W HA 0.599 5.260 4.660 0.001 0.000 0.322 281 W C 0.427 176.937 176.519 -0.015 0.000 1.342 281 W CA 0.372 57.696 57.345 -0.034 0.000 1.218 281 W CB 0.634 30.081 29.460 -0.022 0.000 1.205 281 W HN 0.064 nan 8.180 nan 0.000 0.551 282 T N 9.863 124.115 114.554 -0.504 0.000 2.727 282 T HA 0.170 4.521 4.350 0.002 0.000 0.295 282 T C -2.037 171.913 174.700 -1.250 0.000 0.915 282 T CA -0.812 60.920 62.100 -0.613 0.000 1.066 282 T CB 0.326 68.982 68.868 -0.354 0.000 0.891 282 T HN 0.233 nan 8.240 nan 0.000 0.516 283 P HA 0.330 nan 4.420 nan 0.000 0.276 283 P C 0.505 177.386 177.300 -0.699 0.000 1.244 283 P CA -0.358 62.004 63.100 -1.230 0.000 0.801 283 P CB 0.857 32.265 31.700 -0.486 0.000 1.006 284 G N 1.094 109.672 108.800 -0.369 0.000 2.531 284 G HA2 0.304 4.265 3.960 0.002 0.000 0.253 284 G HA3 0.304 4.265 3.960 0.002 0.000 0.253 284 G C 0.162 174.812 174.900 -0.416 0.000 1.439 284 G CA -0.424 44.587 45.100 -0.149 0.000 1.056 284 G HN 0.730 nan 8.290 nan 0.000 0.555 285 N N -1.249 117.321 118.700 -0.217 0.000 2.423 285 N HA 0.228 4.969 4.740 0.002 0.000 0.262 285 N C 0.049 175.546 175.510 -0.021 0.000 1.467 285 N CA 0.201 53.061 53.050 -0.318 0.000 0.847 285 N CB 0.239 38.559 38.487 -0.278 0.000 1.394 285 N HN 0.755 nan 8.380 nan 0.000 0.495 286 G N 0.162 109.061 108.800 0.165 0.000 2.932 286 G HA2 0.484 4.445 3.960 0.002 0.000 0.283 286 G HA3 0.484 4.445 3.960 0.002 0.000 0.283 286 G C 0.316 175.300 174.900 0.139 0.000 1.336 286 G CA -0.867 44.317 45.100 0.140 0.000 1.056 286 G HN 0.133 nan 8.290 nan 0.000 0.522 287 R N -1.249 119.222 120.500 -0.049 0.000 2.280 287 R HA 0.203 4.544 4.340 0.002 0.000 0.195 287 R C -0.380 175.439 176.300 -0.801 0.000 0.935 287 R CA 0.491 56.366 56.100 -0.375 0.000 1.033 287 R CB 0.289 30.271 30.300 -0.529 0.000 0.964 287 R HN 0.307 nan 8.270 nan 0.000 0.489 288 F N 0.972 120.857 119.950 -0.108 0.000 2.576 288 F HA 0.272 4.800 4.527 0.001 0.000 0.365 288 F C -0.743 174.985 175.800 -0.121 0.000 1.506 288 F CA -1.276 56.371 58.000 -0.589 0.000 1.113 288 F CB 0.626 39.140 39.000 -0.810 0.000 1.293 288 F HN -0.245 nan 8.300 nan 0.000 0.540 289 D N 1.720 122.260 120.400 0.233 0.000 2.316 289 D HA 0.216 4.857 4.640 0.002 0.000 0.245 289 D C 0.189 176.721 176.300 0.388 0.000 1.171 289 D CA 0.152 54.364 54.000 0.354 0.000 0.856 289 D CB 2.146 43.225 40.800 0.464 0.000 1.090 289 D HN -0.058 nan 8.370 nan 0.000 0.476 290 V N 3.938 124.056 119.914 0.339 0.000 2.529 290 V HA 0.017 4.138 4.120 0.002 0.000 0.292 290 V C 1.023 177.107 176.094 -0.017 0.000 1.028 290 V CA -0.294 62.099 62.300 0.155 0.000 1.074 290 V CB 0.386 32.260 31.823 0.085 0.000 0.958 290 V HN 0.348 nan 8.190 nan 0.000 0.481 291 L N 7.900 129.009 121.223 -0.191 0.000 2.436 291 L HA 0.333 4.674 4.340 0.002 0.000 0.265 291 L C -1.717 174.874 176.870 -0.465 0.000 1.168 291 L CA -1.472 53.092 54.840 -0.461 0.000 0.815 291 L CB 0.829 42.650 42.059 -0.397 0.000 1.109 291 L HN 0.486 nan 8.230 nan 0.000 0.462 292 P HA 0.194 nan 4.420 nan 0.000 0.274 292 P C -0.965 176.159 177.300 -0.294 0.000 1.256 292 P CA -0.397 62.423 63.100 -0.466 0.000 0.795 292 P CB 0.611 31.936 31.700 -0.626 0.000 1.038 293 L N 0.227 121.363 121.223 -0.144 0.000 2.357 293 L HA 0.409 4.750 4.340 0.002 0.000 0.273 293 L C 0.365 177.180 176.870 -0.091 0.000 1.080 293 L CA -0.717 54.085 54.840 -0.064 0.000 0.803 293 L CB 0.414 42.512 42.059 0.064 0.000 1.174 293 L HN 0.174 nan 8.230 nan 0.000 0.443 294 L N 4.368 125.525 121.223 -0.110 0.000 2.294 294 L HA 0.509 4.850 4.340 0.002 0.000 0.283 294 L C -0.787 175.971 176.870 -0.185 0.000 1.015 294 L CA -0.225 54.462 54.840 -0.254 0.000 0.831 294 L CB 1.212 43.019 42.059 -0.419 0.000 1.217 294 L HN 0.440 nan 8.230 nan 0.000 0.420 295 L N 4.033 125.184 121.223 -0.119 0.000 2.346 295 L HA 0.554 4.895 4.340 0.002 0.000 0.276 295 L C -0.483 176.319 176.870 -0.113 0.000 1.006 295 L CA -0.484 54.329 54.840 -0.044 0.000 0.817 295 L CB 2.053 44.132 42.059 0.033 0.000 1.272 295 L HN 0.542 nan 8.230 nan 0.000 0.421 296 Q N 2.303 122.068 119.800 -0.057 0.000 2.309 296 Q HA 0.673 5.014 4.340 0.002 0.000 0.270 296 Q C -1.104 174.857 176.000 -0.063 0.000 1.023 296 Q CA -0.547 55.226 55.803 -0.051 0.000 0.758 296 Q CB 2.151 30.944 28.738 0.092 0.000 1.247 296 Q HN 0.788 nan 8.270 nan 0.000 0.455 297 A N 4.941 127.674 122.820 -0.145 0.000 2.322 297 A HA 0.627 4.948 4.320 0.002 0.000 0.269 297 A C -2.393 174.944 177.584 -0.411 0.000 1.094 297 A CA -1.483 50.316 52.037 -0.397 0.000 0.807 297 A CB 0.091 18.966 19.000 -0.209 0.000 1.047 297 A HN 0.606 nan 8.150 nan 0.000 0.487 298 P HA 0.041 nan 4.420 nan 0.000 0.262 298 P C -0.550 176.650 177.300 -0.167 0.000 1.182 298 P CA 0.741 63.625 63.100 -0.361 0.000 0.761 298 P CB 0.170 31.643 31.700 -0.380 0.000 0.795 299 D N -0.142 120.209 120.400 -0.080 0.000 2.882 299 D HA -0.180 4.460 4.640 0.002 0.000 0.229 299 D C -0.027 176.262 176.300 -0.018 0.000 1.167 299 D CA 1.328 55.311 54.000 -0.027 0.000 0.759 299 D CB -0.582 40.204 40.800 -0.025 0.000 1.088 299 D HN 0.475 nan 8.370 nan 0.000 0.425 300 E N -0.653 119.529 120.200 -0.029 0.000 2.277 300 E HA 0.638 4.989 4.350 0.002 0.000 0.266 300 E C 0.114 176.707 176.600 -0.011 0.000 0.901 300 E CA -0.750 55.636 56.400 -0.023 0.000 0.782 300 E CB 1.701 31.372 29.700 -0.048 0.000 1.228 300 E HN 0.145 nan 8.360 nan 0.000 0.424 301 A N 3.602 126.417 122.820 -0.009 0.000 2.587 301 A HA 0.142 4.463 4.320 0.002 0.000 0.233 301 A C -1.931 175.549 177.584 -0.174 0.000 1.049 301 A CA -0.459 51.557 52.037 -0.034 0.000 0.754 301 A CB -0.697 18.301 19.000 -0.004 0.000 0.977 301 A HN 0.259 nan 8.150 nan 0.000 0.509 302 P HA 0.234 nan 4.420 nan 0.000 0.274 302 P C -0.495 176.516 177.300 -0.481 0.000 1.231 302 P CA -0.001 62.708 63.100 -0.651 0.000 0.790 302 P CB 0.799 31.563 31.700 -1.560 0.000 0.951 303 E N 0.411 120.402 120.200 -0.348 0.000 2.221 303 E HA 0.434 4.785 4.350 0.002 0.000 0.268 303 E C -0.875 175.400 176.600 -0.541 0.000 0.933 303 E CA -1.072 55.096 56.400 -0.387 0.000 0.809 303 E CB 1.470 30.995 29.700 -0.291 0.000 1.190 303 E HN 0.236 nan 8.360 nan 0.000 0.406 304 L N 2.743 123.530 121.223 -0.725 0.000 2.292 304 L HA 0.432 4.773 4.340 0.002 0.000 0.284 304 L C -1.539 174.704 176.870 -1.046 0.000 1.065 304 L CA 0.070 54.532 54.840 -0.630 0.000 0.806 304 L CB 0.149 41.983 42.059 -0.376 0.000 1.175 304 L HN 0.401 nan 8.230 nan 0.000 0.431 305 F N 4.223 123.932 119.950 -0.401 0.000 2.562 305 F HA 0.412 4.940 4.527 0.001 0.000 0.319 305 F C -0.178 175.353 175.800 -0.449 0.000 1.154 305 F CA -0.949 56.660 58.000 -0.653 0.000 0.931 305 F CB 1.635 39.840 39.000 -1.325 0.000 1.198 305 F HN 0.018 nan 8.300 nan 0.000 0.444 306 V N 4.718 124.541 119.914 -0.153 0.000 2.555 306 V HA 0.158 4.279 4.120 0.002 0.000 0.286 306 V C 0.322 176.504 176.094 0.147 0.000 1.044 306 V CA -0.489 61.808 62.300 -0.005 0.000 1.026 306 V CB 1.025 32.891 31.823 0.073 0.000 0.981 306 V HN 0.536 nan 8.190 nan 0.000 0.480 307 L N 7.810 129.135 121.223 0.169 0.000 2.360 307 L HA 0.316 4.657 4.340 0.002 0.000 0.276 307 L C -2.018 174.956 176.870 0.174 0.000 1.121 307 L CA -1.596 53.391 54.840 0.245 0.000 0.845 307 L CB 0.776 42.913 42.059 0.130 0.000 1.143 307 L HN 0.479 nan 8.230 nan 0.000 0.452 308 P HA 0.108 nan 4.420 nan 0.000 0.267 308 P C -2.171 175.180 177.300 0.085 0.000 1.205 308 P CA -1.253 61.920 63.100 0.121 0.000 0.765 308 P CB 0.281 32.041 31.700 0.101 0.000 0.828 309 P HA -0.220 nan 4.420 nan 0.000 0.217 309 P C 1.401 178.735 177.300 0.055 0.000 1.148 309 P CA 1.394 64.538 63.100 0.073 0.000 0.828 309 P CB -0.155 31.590 31.700 0.075 0.000 0.783 310 E N -0.019 120.209 120.200 0.047 0.000 2.268 310 E HA -0.138 4.213 4.350 0.002 0.000 0.195 310 E C 1.784 178.401 176.600 0.027 0.000 0.995 310 E CA 1.000 57.420 56.400 0.033 0.000 0.836 310 E CB -1.121 28.595 29.700 0.027 0.000 0.763 310 E HN 0.309 nan 8.360 nan 0.000 0.491 311 L N 1.016 122.256 121.223 0.029 0.000 2.240 311 L HA 0.053 4.394 4.340 0.002 0.000 0.211 311 L C 0.831 177.717 176.870 0.027 0.000 1.106 311 L CA 0.285 55.137 54.840 0.020 0.000 0.793 311 L CB 0.276 42.339 42.059 0.007 0.000 0.927 311 L HN -0.072 nan 8.230 nan 0.000 0.446 312 V N 2.234 122.167 119.914 0.033 0.000 2.322 312 V HA 0.107 4.227 4.120 0.002 0.000 0.258 312 V C 0.113 176.239 176.094 0.054 0.000 1.074 312 V CA -0.452 61.870 62.300 0.035 0.000 0.909 312 V CB 0.982 32.816 31.823 0.018 0.000 1.090 312 V HN 0.061 nan 8.190 nan 0.000 0.486 313 L N 5.956 127.217 121.223 0.063 0.000 2.367 313 L HA 0.456 4.797 4.340 0.002 0.000 0.275 313 L C 0.174 177.088 176.870 0.074 0.000 1.129 313 L CA 0.796 55.667 54.840 0.052 0.000 0.839 313 L CB 0.496 42.580 42.059 0.041 0.000 1.133 313 L HN 0.662 nan 8.230 nan 0.000 0.453 314 E N 3.378 123.596 120.200 0.030 0.000 2.336 314 E HA 0.600 4.951 4.350 0.002 0.000 0.267 314 E C -1.509 175.032 176.600 -0.098 0.000 0.906 314 E CA -1.056 55.357 56.400 0.022 0.000 0.781 314 E CB 2.474 32.216 29.700 0.069 0.000 1.261 314 E HN 0.348 nan 8.360 nan 0.000 0.436 315 V N 2.565 122.381 119.914 -0.163 0.000 2.380 315 V HA 0.276 4.397 4.120 0.002 0.000 0.286 315 V C -2.438 173.576 176.094 -0.134 0.000 1.015 315 V CA -2.038 60.092 62.300 -0.284 0.000 0.834 315 V CB 1.178 32.532 31.823 -0.782 0.000 1.009 315 V HN 0.520 nan 8.190 nan 0.000 0.428 316 P HA 0.165 nan 4.420 nan 0.000 0.267 316 P C -0.532 176.771 177.300 0.006 0.000 1.205 316 P CA 0.118 63.187 63.100 -0.052 0.000 0.765 316 P CB 0.501 32.181 31.700 -0.034 0.000 0.828 317 L N 3.923 125.186 121.223 0.067 0.000 2.276 317 L HA 0.393 4.734 4.340 0.002 0.000 0.286 317 L C 1.134 178.175 176.870 0.284 0.000 1.061 317 L CA -0.113 54.843 54.840 0.192 0.000 0.807 317 L CB 0.339 42.578 42.059 0.299 0.000 1.177 317 L HN 0.508 nan 8.230 nan 0.000 0.429 318 E N 2.057 122.390 120.200 0.222 0.000 2.445 318 E HA 0.464 4.815 4.350 0.002 0.000 0.273 318 E C -1.297 175.295 176.600 -0.015 0.000 0.961 318 E CA -0.970 55.561 56.400 0.218 0.000 0.807 318 E CB 2.386 32.183 29.700 0.161 0.000 1.362 318 E HN 0.452 nan 8.360 nan 0.000 0.453 319 H N 0.654 119.556 119.070 -0.280 0.000 2.524 319 H HA 0.240 4.797 4.556 0.002 0.000 0.353 319 H C -1.923 173.056 175.328 -0.582 0.000 1.136 319 H CA -2.370 53.343 56.048 -0.558 0.000 1.193 319 H CB 2.164 31.477 29.762 -0.749 0.000 1.558 319 H HN 0.365 nan 8.280 nan 0.000 0.515 320 P HA -0.099 nan 4.420 nan 0.000 0.220 320 P C 0.913 177.979 177.300 -0.391 0.000 1.148 320 P CA 1.548 64.053 63.100 -0.991 0.000 0.803 320 P CB 0.403 31.562 31.700 -0.901 0.000 0.782 321 T N -5.129 109.347 114.554 -0.130 0.000 2.992 321 T HA 0.207 4.558 4.350 0.002 0.000 0.255 321 T C 0.651 175.338 174.700 -0.023 0.000 0.938 321 T CA -0.217 61.873 62.100 -0.015 0.000 0.895 321 T CB -0.532 68.342 68.868 0.010 0.000 1.221 321 T HN -0.073 nan 8.240 nan 0.000 0.512 322 L N 2.702 123.929 121.223 0.006 0.000 2.295 322 L HA 0.470 4.811 4.340 0.002 0.000 0.288 322 L C 0.892 177.400 176.870 -0.602 0.000 1.079 322 L CA -0.506 53.977 54.840 -0.596 0.000 0.830 322 L CB 0.953 42.262 42.059 -1.250 0.000 1.200 322 L HN 0.133 nan 8.230 nan 0.000 0.438 323 E N 3.123 123.061 120.200 -0.436 0.000 2.158 323 E HA -0.145 4.206 4.350 0.002 0.000 0.191 323 E C 1.680 178.218 176.600 -0.104 0.000 0.982 323 E CA 0.968 57.258 56.400 -0.182 0.000 0.823 323 E CB 0.029 29.704 29.700 -0.042 0.000 0.766 323 E HN 0.757 nan 8.360 nan 0.000 0.468 324 W N 0.205 121.561 121.300 0.094 0.000 2.392 324 W HA -0.106 4.555 4.660 0.002 0.000 0.279 324 W C 1.480 178.062 176.519 0.106 0.000 1.225 324 W CA 0.051 57.441 57.345 0.074 0.000 1.233 324 W CB -1.059 28.424 29.460 0.038 0.000 1.122 324 W HN 0.000 nan 8.180 nan 0.000 0.561 325 F N 2.979 122.748 119.950 -0.300 0.000 2.091 325 F HA -0.167 4.361 4.527 0.001 0.000 0.299 325 F C 2.742 178.576 175.800 0.057 0.000 1.103 325 F CA 3.013 60.947 58.000 -0.110 0.000 1.228 325 F CB -0.767 38.006 39.000 -0.379 0.000 0.984 325 F HN -0.082 nan 8.300 nan 0.000 0.477 326 A N -0.059 122.925 122.820 0.275 0.000 2.032 326 A HA -0.117 4.204 4.320 0.002 0.000 0.221 326 A C 2.240 179.895 177.584 0.117 0.000 1.165 326 A CA 1.643 53.796 52.037 0.193 0.000 0.645 326 A CB -1.433 17.647 19.000 0.134 0.000 0.807 326 A HN 0.475 nan 8.150 nan 0.000 0.453 327 A N -0.616 122.279 122.820 0.124 0.000 2.167 327 A HA 0.247 4.568 4.320 0.002 0.000 0.214 327 A C 1.800 179.425 177.584 0.069 0.000 1.151 327 A CA 0.653 52.752 52.037 0.102 0.000 0.735 327 A CB -0.490 18.588 19.000 0.129 0.000 0.802 327 A HN 0.476 nan 8.150 nan 0.000 0.467 328 L N -0.913 120.322 121.223 0.019 0.000 2.450 328 L HA -0.019 4.322 4.340 0.002 0.000 0.224 328 L C 1.862 178.753 176.870 0.035 0.000 1.149 328 L CA 0.662 55.485 54.840 -0.027 0.000 0.816 328 L CB -0.610 41.325 42.059 -0.207 0.000 0.932 328 L HN 0.559 nan 8.230 nan 0.000 0.449 329 G N 0.142 108.970 108.800 0.046 0.000 2.203 329 G HA2 -0.282 3.679 3.960 0.002 0.000 0.263 329 G HA3 -0.282 3.679 3.960 0.002 0.000 0.263 329 G C 0.060 174.977 174.900 0.029 0.000 1.012 329 G CA -0.169 44.971 45.100 0.067 0.000 0.749 329 G HN 0.114 nan 8.290 nan 0.000 0.512 330 L N 0.668 121.881 121.223 -0.016 0.000 2.416 330 L HA 0.632 4.973 4.340 0.002 0.000 0.272 330 L C 1.108 177.780 176.870 -0.330 0.000 1.161 330 L CA 0.027 54.788 54.840 -0.132 0.000 0.845 330 L CB 0.728 42.788 42.059 0.003 0.000 1.119 330 L HN 0.626 nan 8.230 nan 0.000 0.464 331 R N 2.695 122.718 120.500 -0.795 0.000 2.764 331 R HA 0.562 4.903 4.340 0.002 0.000 0.270 331 R C -1.664 174.549 176.300 -0.146 0.000 1.014 331 R CA -0.916 54.910 56.100 -0.456 0.000 0.904 331 R CB 1.829 31.826 30.300 -0.505 0.000 1.236 331 R HN 0.579 nan 8.270 nan 0.000 0.466 332 W N 1.546 122.783 121.300 -0.105 0.000 3.075 332 W HA 0.378 5.039 4.660 0.002 0.000 0.334 332 W C -1.267 175.341 176.519 0.148 0.000 1.243 332 W CA -1.013 56.378 57.345 0.077 0.000 1.170 332 W CB 2.164 31.590 29.460 -0.058 0.000 1.452 332 W HN 0.683 nan 8.180 nan 0.000 0.572 333 Y N 0.622 120.921 120.300 -0.002 0.000 2.335 333 Y HA 0.599 5.150 4.550 0.002 0.000 0.323 333 Y C 0.768 176.931 175.900 0.437 0.000 1.224 333 Y CA -0.173 57.974 58.100 0.079 0.000 1.241 333 Y CB 0.487 38.856 38.460 -0.152 0.000 1.235 333 Y HN 0.365 nan 8.280 nan 0.000 0.492 334 A N 2.394 125.498 122.820 0.474 0.000 1.968 334 A HA -0.005 4.316 4.320 0.002 0.000 0.217 334 A C 0.565 178.519 177.584 0.617 0.000 1.169 334 A CA 0.701 53.070 52.037 0.552 0.000 0.638 334 A CB -0.351 18.817 19.000 0.279 0.000 0.812 334 A HN 0.667 nan 8.150 nan 0.000 0.446 335 L N 1.745 123.302 121.223 0.556 0.000 2.277 335 L HA 0.444 4.785 4.340 0.002 0.000 0.284 335 L C -2.658 174.384 176.870 0.287 0.000 1.028 335 L CA -2.458 52.589 54.840 0.345 0.000 0.835 335 L CB 1.583 43.775 42.059 0.222 0.000 1.215 335 L HN -0.047 nan 8.230 nan 0.000 0.425 336 P HA 0.395 nan 4.420 nan 0.000 0.297 336 P C -1.476 175.733 177.300 -0.152 0.000 1.342 336 P CA -0.364 62.606 63.100 -0.217 0.000 0.801 336 P CB 1.432 32.609 31.700 -0.872 0.000 0.920 337 A N 4.330 127.073 122.820 -0.128 0.000 2.410 337 A HA 0.464 4.785 4.320 0.002 0.000 0.289 337 A C -0.432 176.935 177.584 -0.361 0.000 1.200 337 A CA -0.658 51.233 52.037 -0.244 0.000 0.751 337 A CB 0.924 19.816 19.000 -0.179 0.000 1.161 337 A HN 0.293 nan 8.150 nan 0.000 0.459 338 V N 2.846 122.362 119.914 -0.663 0.000 2.530 338 V HA 0.370 4.491 4.120 0.002 0.000 0.282 338 V C 1.161 176.862 176.094 -0.656 0.000 1.048 338 V CA 0.955 62.827 62.300 -0.713 0.000 0.997 338 V CB 1.239 32.438 31.823 -1.039 0.000 0.987 338 V HN 1.144 nan 8.190 nan 0.000 0.477 339 S N 1.504 117.025 115.700 -0.299 0.000 2.787 339 S HA 0.050 4.521 4.470 0.002 0.000 0.255 339 S C 0.747 175.344 174.600 -0.005 0.000 1.051 339 S CA 0.071 58.189 58.200 -0.136 0.000 1.124 339 S CB -0.370 62.778 63.200 -0.087 0.000 1.104 339 S HN 0.892 nan 8.310 nan 0.000 0.623 340 N N 0.509 119.212 118.700 0.004 0.000 2.203 340 N HA 0.293 5.034 4.740 0.002 0.000 0.207 340 N C 0.182 175.761 175.510 0.116 0.000 1.130 340 N CA -0.470 52.626 53.050 0.076 0.000 0.861 340 N CB 0.133 38.669 38.487 0.083 0.000 1.005 340 N HN 0.291 nan 8.380 nan 0.000 0.507 341 M N 1.297 120.982 119.600 0.141 0.000 2.444 341 M HA 0.341 4.822 4.480 0.002 0.000 0.319 341 M C -0.661 175.794 176.300 0.258 0.000 1.183 341 M CA -0.828 54.597 55.300 0.209 0.000 1.032 341 M CB 2.425 35.179 32.600 0.257 0.000 1.569 341 M HN 0.082 nan 8.290 nan 0.000 0.468 342 L N 2.572 123.925 121.223 0.216 0.000 2.295 342 L HA 0.522 4.862 4.340 0.002 0.000 0.285 342 L C -1.328 175.655 176.870 0.189 0.000 1.035 342 L CA -0.904 54.048 54.840 0.186 0.000 0.806 342 L CB 1.199 43.317 42.059 0.098 0.000 1.214 342 L HN 0.597 nan 8.230 nan 0.000 0.426 343 L N 5.266 126.602 121.223 0.188 0.000 2.257 343 L HA 0.404 4.745 4.340 0.002 0.000 0.290 343 L C -0.342 176.539 176.870 0.017 0.000 1.044 343 L CA 0.277 55.107 54.840 -0.017 0.000 0.810 343 L CB 0.968 42.996 42.059 -0.052 0.000 1.193 343 L HN 0.612 nan 8.230 nan 0.000 0.425 344 E N 6.811 126.937 120.200 -0.124 0.000 2.134 344 E HA 0.364 4.715 4.350 0.002 0.000 0.278 344 E C -1.469 175.041 176.600 -0.150 0.000 0.959 344 E CA -0.389 55.953 56.400 -0.096 0.000 0.783 344 E CB 0.918 30.559 29.700 -0.098 0.000 1.095 344 E HN 0.702 nan 8.360 nan 0.000 0.399 345 I N 2.609 123.105 120.570 -0.124 0.000 2.468 345 I HA 0.273 4.444 4.170 0.002 0.000 0.285 345 I C 0.783 176.674 176.117 -0.377 0.000 1.039 345 I CA -0.762 60.345 61.300 -0.322 0.000 1.074 345 I CB 1.906 39.679 38.000 -0.378 0.000 1.228 345 I HN 0.776 nan 8.210 nan 0.000 0.436 346 G N 4.133 112.719 108.800 -0.357 0.000 2.283 346 G HA2 -0.124 3.837 3.960 0.002 0.000 0.280 346 G HA3 -0.124 3.837 3.960 0.002 0.000 0.280 346 G C 1.008 175.965 174.900 0.095 0.000 1.029 346 G CA 0.686 45.751 45.100 -0.058 0.000 0.840 346 G HN 1.581 nan 8.290 nan 0.000 0.505 347 G N -1.983 106.820 108.800 0.005 0.000 2.253 347 G HA2 -0.235 3.726 3.960 0.002 0.000 0.251 347 G HA3 -0.235 3.726 3.960 0.002 0.000 0.251 347 G C 0.552 175.392 174.900 -0.099 0.000 0.998 347 G CA 0.565 45.668 45.100 0.005 0.000 0.621 347 G HN 1.330 nan 8.290 nan 0.000 0.524 348 L N 0.732 121.835 121.223 -0.199 0.000 2.399 348 L HA 0.637 4.978 4.340 0.002 0.000 0.266 348 L C 0.356 176.978 176.870 -0.413 0.000 1.114 348 L CA -0.482 54.121 54.840 -0.395 0.000 0.804 348 L CB 0.967 42.676 42.059 -0.583 0.000 1.146 348 L HN 0.200 nan 8.230 nan 0.000 0.451 349 E N 1.769 121.639 120.200 -0.549 0.000 2.199 349 E HA 0.384 4.735 4.350 0.002 0.000 0.265 349 E C -1.570 174.694 176.600 -0.559 0.000 0.882 349 E CA -0.432 55.735 56.400 -0.388 0.000 0.759 349 E CB 1.870 31.454 29.700 -0.193 0.000 1.148 349 E HN 0.260 nan 8.360 nan 0.000 0.412 350 F N 1.943 121.865 119.950 -0.046 0.000 2.293 350 F HA 0.109 4.637 4.527 0.001 0.000 0.370 350 F C 1.507 177.347 175.800 0.068 0.000 1.090 350 F CA -0.515 57.486 58.000 0.003 0.000 1.133 350 F CB 1.133 40.117 39.000 -0.027 0.000 1.360 350 F HN 0.444 nan 8.300 nan 0.000 0.489 351 S N 1.308 117.118 115.700 0.182 0.000 2.453 351 S HA 0.211 4.682 4.470 0.002 0.000 0.231 351 S C 0.822 175.556 174.600 0.224 0.000 1.005 351 S CA 0.333 58.635 58.200 0.171 0.000 0.949 351 S CB 0.058 63.336 63.200 0.131 0.000 0.774 351 S HN 0.482 nan 8.310 nan 0.000 0.510 352 A N 0.516 123.512 122.820 0.292 0.000 2.340 352 A HA 0.841 5.162 4.320 0.002 0.000 0.297 352 A C -0.195 177.641 177.584 0.419 0.000 1.195 352 A CA -0.230 52.008 52.037 0.334 0.000 0.769 352 A CB 1.079 20.254 19.000 0.291 0.000 1.163 352 A HN 1.047 nan 8.150 nan 0.000 0.472 353 A N 4.257 127.280 122.820 0.339 0.000 3.277 353 A HA 0.622 4.943 4.320 0.002 0.000 0.281 353 A C -3.150 174.605 177.584 0.285 0.000 1.179 353 A CA -0.848 51.353 52.037 0.273 0.000 0.879 353 A CB 0.446 19.605 19.000 0.265 0.000 1.374 353 A HN 0.502 nan 8.150 nan 0.000 0.590 354 P HA 0.560 nan 4.420 nan 0.000 0.275 354 P C -0.780 176.526 177.300 0.010 0.000 1.227 354 P CA 0.181 63.256 63.100 -0.042 0.000 0.781 354 P CB 0.497 32.114 31.700 -0.139 0.000 0.906 355 F N -0.833 119.048 119.950 -0.115 0.000 2.599 355 F HA 0.774 5.302 4.527 0.001 0.000 0.311 355 F C -0.735 174.979 175.800 -0.142 0.000 1.076 355 F CA -1.145 56.795 58.000 -0.100 0.000 0.937 355 F CB 1.650 40.477 39.000 -0.287 0.000 1.282 355 F HN 0.403 nan 8.300 nan 0.000 0.460 356 S N 0.471 116.231 115.700 0.101 0.000 2.556 356 S HA 0.950 5.421 4.470 0.002 0.000 0.271 356 S C -0.822 173.730 174.600 -0.081 0.000 1.135 356 S CA -0.128 58.071 58.200 -0.001 0.000 0.858 356 S CB 1.511 64.797 63.200 0.143 0.000 1.114 356 S HN 1.541 nan 8.310 nan 0.000 0.468 357 G N 0.194 108.901 108.800 -0.154 0.000 3.310 357 G HA2 0.743 4.704 3.960 0.002 0.000 0.174 357 G HA3 0.743 4.704 3.960 0.002 0.000 0.174 357 G C -1.484 173.398 174.900 -0.030 0.000 1.097 357 G CA -0.402 44.539 45.100 -0.264 0.000 0.795 357 G HN 1.084 nan 8.290 nan 0.000 0.670 358 W N -1.499 119.807 121.300 0.010 0.000 2.975 358 W HA 0.826 5.487 4.660 0.001 0.000 0.342 358 W C -1.523 174.994 176.519 -0.004 0.000 1.168 358 W CA -2.059 55.306 57.345 0.034 0.000 1.141 358 W CB 0.489 30.010 29.460 0.102 0.000 1.445 358 W HN 0.393 nan 8.180 nan 0.000 0.560 359 Y N 2.309 122.777 120.300 0.280 0.000 2.326 359 Y HA 0.279 4.830 4.550 0.002 0.000 0.333 359 Y C 0.856 176.815 175.900 0.098 0.000 1.240 359 Y CA -0.609 57.541 58.100 0.083 0.000 1.365 359 Y CB 1.180 39.584 38.460 -0.094 0.000 1.289 359 Y HN 0.411 nan 8.280 nan 0.000 0.548 360 M N 1.888 121.639 119.600 0.253 0.000 2.233 360 M HA 0.178 4.659 4.480 0.002 0.000 0.355 360 M C 1.008 177.313 176.300 0.009 0.000 1.191 360 M CA -0.187 55.191 55.300 0.131 0.000 1.101 360 M CB 1.066 33.724 32.600 0.096 0.000 1.592 360 M HN 0.830 nan 8.290 nan 0.000 0.461 361 S N 0.922 116.588 115.700 -0.057 0.000 2.419 361 S HA -0.149 4.322 4.470 0.002 0.000 0.235 361 S C 1.435 175.908 174.600 -0.211 0.000 1.019 361 S CA 1.772 59.858 58.200 -0.189 0.000 0.982 361 S CB -1.161 61.970 63.200 -0.114 0.000 0.789 361 S HN 0.920 nan 8.310 nan 0.000 0.490 362 T N -0.035 114.430 114.554 -0.149 0.000 2.995 362 T HA 0.083 4.434 4.350 0.002 0.000 0.269 362 T C 1.505 176.067 174.700 -0.229 0.000 1.091 362 T CA 0.873 62.842 62.100 -0.218 0.000 1.128 362 T CB -0.442 68.257 68.868 -0.282 0.000 0.891 362 T HN 0.545 nan 8.240 nan 0.000 0.492 363 E N 1.045 121.130 120.200 -0.191 0.000 2.085 363 E HA -0.051 4.300 4.350 0.002 0.000 0.194 363 E C 1.971 178.345 176.600 -0.377 0.000 0.994 363 E CA 1.407 57.702 56.400 -0.175 0.000 0.801 363 E CB -0.304 29.427 29.700 0.051 0.000 0.743 363 E HN 0.593 nan 8.360 nan 0.000 0.453 364 I N 0.092 120.296 120.570 -0.610 0.000 2.385 364 I HA -0.040 4.131 4.170 0.002 0.000 0.244 364 I C 2.590 178.370 176.117 -0.562 0.000 1.089 364 I CA 0.884 61.650 61.300 -0.889 0.000 1.410 364 I CB -0.495 36.844 38.000 -1.103 0.000 1.117 364 I HN 0.097 nan 8.210 nan 0.000 0.429 365 G N 0.268 108.839 108.800 -0.382 0.000 2.422 365 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 365 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 365 G C 1.626 176.422 174.900 -0.174 0.000 1.146 365 G CA 1.581 46.549 45.100 -0.220 0.000 0.769 365 G HN 0.299 nan 8.290 nan 0.000 0.547 366 T N -0.258 114.173 114.554 -0.206 0.000 3.053 366 T HA 0.115 4.465 4.350 0.002 0.000 0.236 366 T C 2.525 177.127 174.700 -0.162 0.000 0.996 366 T CA 0.241 62.240 62.100 -0.169 0.000 1.185 366 T CB 0.112 68.862 68.868 -0.196 0.000 0.892 366 T HN 0.013 nan 8.240 nan 0.000 0.432 367 R N 1.721 122.104 120.500 -0.194 0.000 2.052 367 R HA 0.106 4.447 4.340 0.002 0.000 0.224 367 R C 2.006 178.205 176.300 -0.167 0.000 1.149 367 R CA 1.144 57.145 56.100 -0.166 0.000 0.962 367 R CB -0.982 29.223 30.300 -0.159 0.000 0.856 367 R HN 0.336 nan 8.270 nan 0.000 0.433 368 D N 0.944 121.191 120.400 -0.255 0.000 2.117 368 D HA -0.085 4.556 4.640 0.002 0.000 0.197 368 D C 2.090 178.306 176.300 -0.140 0.000 0.987 368 D CA 1.048 54.887 54.000 -0.268 0.000 0.829 368 D CB -0.058 40.245 40.800 -0.830 0.000 0.961 368 D HN 0.137 nan 8.370 nan 0.000 0.460 369 L N -0.508 120.588 121.223 -0.212 0.000 2.249 369 L HA 0.030 4.371 4.340 0.002 0.000 0.207 369 L C 1.979 178.874 176.870 0.041 0.000 1.090 369 L CA 0.460 55.274 54.840 -0.043 0.000 0.802 369 L CB 0.249 42.259 42.059 -0.082 0.000 0.947 369 L HN 0.069 nan 8.230 nan 0.000 0.453 370 C N -1.667 117.624 119.300 -0.015 0.000 2.865 370 C HA 0.156 4.617 4.460 0.002 0.000 0.280 370 C C 0.675 175.664 174.990 -0.001 0.000 1.255 370 C CA -0.992 58.031 59.018 0.008 0.000 1.705 370 C CB -0.379 27.353 27.740 -0.015 0.000 2.080 370 C HN 0.312 nan 8.230 nan 0.000 0.591 371 D N 2.820 123.194 120.400 -0.043 0.000 2.571 371 D HA 0.018 4.659 4.640 0.002 0.000 0.231 371 D C -1.409 174.894 176.300 0.005 0.000 1.133 371 D CA -0.742 53.227 54.000 -0.052 0.000 0.862 371 D CB 0.482 41.133 40.800 -0.249 0.000 1.179 371 D HN 0.194 nan 8.370 nan 0.000 0.474 372 P HA -0.099 nan 4.420 nan 0.000 0.222 372 P C 0.638 178.034 177.300 0.160 0.000 1.153 372 P CA 1.069 64.251 63.100 0.138 0.000 0.798 372 P CB -0.003 31.782 31.700 0.141 0.000 0.796 373 H N -2.105 116.978 119.070 0.022 0.000 2.537 373 H HA 0.371 4.928 4.556 0.002 0.000 0.295 373 H C 0.724 176.064 175.328 0.019 0.000 1.054 373 H CA -0.228 55.831 56.048 0.017 0.000 1.156 373 H CB -0.078 29.694 29.762 0.017 0.000 1.468 373 H HN -0.050 nan 8.280 nan 0.000 0.551 374 R N -0.344 120.051 120.500 -0.175 0.000 3.096 374 R HA 0.187 4.528 4.340 0.002 0.000 0.138 374 R C 0.910 177.185 176.300 -0.041 0.000 1.088 374 R CA -0.732 55.299 56.100 -0.115 0.000 0.652 374 R CB -0.761 29.487 30.300 -0.087 0.000 1.179 374 R HN 0.092 nan 8.270 nan 0.000 0.404 375 Y N 1.775 122.096 120.300 0.035 0.000 2.439 375 Y HA -0.014 4.537 4.550 0.001 0.000 0.292 375 Y C 0.856 176.785 175.900 0.049 0.000 1.130 375 Y CA 1.304 59.444 58.100 0.067 0.000 1.254 375 Y CB -0.119 38.426 38.460 0.142 0.000 1.000 375 Y HN 0.550 nan 8.280 nan 0.000 0.554 376 N N 0.913 119.707 118.700 0.155 0.000 2.727 376 N HA -0.230 4.511 4.740 0.002 0.000 0.249 376 N C 0.616 176.203 175.510 0.129 0.000 1.048 376 N CA 0.467 53.583 53.050 0.111 0.000 0.714 376 N CB -1.101 37.434 38.487 0.081 0.000 0.959 376 N HN 0.652 nan 8.380 nan 0.000 0.544 377 I N -3.366 117.290 120.570 0.143 0.000 3.684 377 I HA -0.017 4.154 4.170 0.002 0.000 0.304 377 I C 1.843 178.045 176.117 0.141 0.000 1.278 377 I CA -0.278 61.102 61.300 0.134 0.000 1.272 377 I CB -0.061 38.018 38.000 0.132 0.000 1.029 377 I HN 0.057 nan 8.210 nan 0.000 0.458 378 L N 1.683 123.004 121.223 0.163 0.000 1.997 378 L HA -0.234 4.107 4.340 0.002 0.000 0.216 378 L C 2.601 179.674 176.870 0.338 0.000 1.074 378 L CA 1.969 56.945 54.840 0.227 0.000 0.763 378 L CB -1.160 41.015 42.059 0.193 0.000 0.890 378 L HN 0.450 nan 8.230 nan 0.000 0.434 379 E N -0.869 119.523 120.200 0.320 0.000 2.051 379 E HA -0.224 4.127 4.350 0.002 0.000 0.192 379 E C 1.776 178.396 176.600 0.034 0.000 0.991 379 E CA 1.332 57.850 56.400 0.197 0.000 0.799 379 E CB 0.060 29.818 29.700 0.098 0.000 0.748 379 E HN 0.509 nan 8.360 nan 0.000 0.449 380 D N 0.102 120.525 120.400 0.039 0.000 2.116 380 D HA -0.159 4.482 4.640 0.002 0.000 0.193 380 D C 2.063 178.341 176.300 -0.037 0.000 0.998 380 D CA 0.935 54.924 54.000 -0.018 0.000 0.836 380 D CB -0.298 40.504 40.800 0.003 0.000 0.951 380 D HN 0.083 nan 8.370 nan 0.000 0.449 381 V N 1.366 121.311 119.914 0.052 0.000 2.343 381 V HA -0.230 3.891 4.120 0.002 0.000 0.247 381 V C 2.530 178.662 176.094 0.064 0.000 1.051 381 V CA 1.781 64.146 62.300 0.107 0.000 1.036 381 V CB -0.763 31.210 31.823 0.250 0.000 0.654 381 V HN 0.193 nan 8.190 nan 0.000 0.451 382 A N -0.428 122.458 122.820 0.110 0.000 1.933 382 A HA -0.152 4.169 4.320 0.002 0.000 0.218 382 A C 2.385 179.916 177.584 -0.089 0.000 1.175 382 A CA 2.026 54.122 52.037 0.099 0.000 0.628 382 A CB -0.597 18.554 19.000 0.251 0.000 0.814 382 A HN 0.341 nan 8.150 nan 0.000 0.444 383 V N -0.923 118.889 119.914 -0.170 0.000 2.358 383 V HA -0.290 3.831 4.120 0.002 0.000 0.246 383 V C 2.631 178.539 176.094 -0.310 0.000 1.047 383 V CA 1.925 64.088 62.300 -0.228 0.000 1.035 383 V CB -1.003 30.693 31.823 -0.212 0.000 0.658 383 V HN 0.711 nan 8.190 nan 0.000 0.452 384 C N -0.241 118.795 119.300 -0.440 0.000 2.403 384 C HA -0.224 4.237 4.460 0.002 0.000 0.277 384 C C 2.608 177.054 174.990 -0.906 0.000 1.248 384 C CA 1.263 59.744 59.018 -0.895 0.000 1.762 384 C CB -1.058 25.830 27.740 -1.420 0.000 2.014 384 C HN 0.529 nan 8.230 nan 0.000 0.486 385 M N -0.006 119.337 119.600 -0.429 0.000 2.618 385 M HA 0.037 4.518 4.480 0.002 0.000 0.240 385 M C 0.605 176.867 176.300 -0.063 0.000 1.123 385 M CA 0.719 55.980 55.300 -0.066 0.000 1.060 385 M CB -0.415 32.270 32.600 0.142 0.000 1.535 385 M HN 0.263 nan 8.290 nan 0.000 0.507 386 D N 1.343 121.651 120.400 -0.154 0.000 2.751 386 D HA -0.166 4.475 4.640 0.002 0.000 0.233 386 D C -0.751 175.510 176.300 -0.066 0.000 1.149 386 D CA 0.528 54.461 54.000 -0.111 0.000 0.682 386 D CB -0.921 39.829 40.800 -0.083 0.000 1.068 386 D HN 0.330 nan 8.370 nan 0.000 0.429 387 L N -0.276 120.913 121.223 -0.058 0.000 2.468 387 L HA 0.319 4.660 4.340 0.002 0.000 0.254 387 L C 1.001 177.817 176.870 -0.090 0.000 1.171 387 L CA -0.607 54.223 54.840 -0.017 0.000 0.809 387 L CB 0.387 42.495 42.059 0.081 0.000 1.155 387 L HN 0.029 nan 8.230 nan 0.000 0.473 388 D N -0.143 120.228 120.400 -0.047 0.000 2.365 388 D HA 0.048 4.689 4.640 0.002 0.000 0.237 388 D C 0.514 176.680 176.300 -0.223 0.000 1.190 388 D CA 0.041 53.985 54.000 -0.093 0.000 0.867 388 D CB 1.170 41.962 40.800 -0.013 0.000 1.050 388 D HN 0.400 nan 8.370 nan 0.000 0.491 389 T N 3.359 117.646 114.554 -0.445 0.000 3.129 389 T HA 0.068 4.419 4.350 0.002 0.000 0.251 389 T C 1.581 176.003 174.700 -0.463 0.000 1.117 389 T CA 0.323 61.866 62.100 -0.928 0.000 1.034 389 T CB 0.140 68.448 68.868 -0.933 0.000 0.968 389 T HN 0.350 nan 8.240 nan 0.000 0.526 390 R N 0.379 120.773 120.500 -0.176 0.000 2.280 390 R HA 0.163 4.504 4.340 0.002 0.000 0.195 390 R C 0.764 177.098 176.300 0.057 0.000 0.935 390 R CA 0.348 56.417 56.100 -0.051 0.000 1.033 390 R CB 0.494 30.765 30.300 -0.048 0.000 0.964 390 R HN 0.081 nan 8.270 nan 0.000 0.489 391 T N -0.806 113.825 114.554 0.129 0.000 2.916 391 T HA 0.101 4.452 4.350 0.002 0.000 0.298 391 T C 1.104 175.976 174.700 0.286 0.000 1.031 391 T CA -0.623 61.574 62.100 0.162 0.000 0.993 391 T CB 1.743 70.671 68.868 0.100 0.000 1.045 391 T HN 0.197 nan 8.240 nan 0.000 0.454 392 T N 1.158 115.840 114.554 0.213 0.000 2.833 392 T HA -0.109 4.242 4.350 0.002 0.000 0.269 392 T C 2.171 176.916 174.700 0.074 0.000 1.054 392 T CA 1.692 63.868 62.100 0.127 0.000 1.135 392 T CB -0.610 68.280 68.868 0.038 0.000 0.869 392 T HN 0.716 nan 8.240 nan 0.000 0.466 393 S N 2.071 117.822 115.700 0.084 0.000 2.507 393 S HA -0.074 4.397 4.470 0.002 0.000 0.235 393 S C 2.135 176.776 174.600 0.070 0.000 0.988 393 S CA 0.924 59.157 58.200 0.055 0.000 0.944 393 S CB -0.898 62.329 63.200 0.046 0.000 0.762 393 S HN 0.757 nan 8.310 nan 0.000 0.526 394 S N 1.610 117.383 115.700 0.123 0.000 2.561 394 S HA 0.189 4.660 4.470 0.002 0.000 0.225 394 S C 1.016 175.690 174.600 0.124 0.000 0.977 394 S CA 0.351 58.631 58.200 0.134 0.000 0.926 394 S CB -1.059 62.248 63.200 0.179 0.000 0.769 394 S HN 0.705 nan 8.310 nan 0.000 0.533 395 L N 0.657 121.918 121.223 0.064 0.000 3.839 395 L HA -0.201 4.140 4.340 0.002 0.000 0.416 395 L C 1.767 178.641 176.870 0.007 0.000 1.195 395 L CA 0.735 55.557 54.840 -0.031 0.000 0.946 395 L CB -2.667 39.384 42.059 -0.014 0.000 1.891 395 L HN 0.746 nan 8.230 nan 0.000 0.963 396 W N 0.515 121.825 121.300 0.016 0.000 2.305 396 W HA -0.252 4.408 4.660 0.001 0.000 0.308 396 W C 1.728 178.262 176.519 0.024 0.000 1.226 396 W CA 1.709 59.066 57.345 0.019 0.000 1.253 396 W CB -0.781 28.686 29.460 0.011 0.000 1.146 396 W HN 0.319 nan 8.180 nan 0.000 0.507 397 K N 0.952 120.948 120.400 -0.674 0.000 2.057 397 K HA -0.155 4.166 4.320 0.002 0.000 0.206 397 K C 1.568 178.026 176.600 -0.237 0.000 1.050 397 K CA 2.304 58.202 56.287 -0.650 0.000 0.935 397 K CB -0.425 31.531 32.500 -0.907 0.000 0.715 397 K HN 0.078 nan 8.250 nan 0.000 0.439 398 D N 0.869 121.154 120.400 -0.191 0.000 2.097 398 D HA -0.130 4.511 4.640 0.002 0.000 0.195 398 D C 1.688 177.981 176.300 -0.012 0.000 0.989 398 D CA 1.214 55.162 54.000 -0.087 0.000 0.827 398 D CB 0.001 40.757 40.800 -0.073 0.000 0.966 398 D HN 0.106 nan 8.370 nan 0.000 0.456 399 K N 0.371 120.787 120.400 0.027 0.000 2.057 399 K HA -0.009 4.312 4.320 0.002 0.000 0.207 399 K C 2.188 178.852 176.600 0.107 0.000 1.049 399 K CA 1.099 57.432 56.287 0.077 0.000 0.931 399 K CB -0.132 32.432 32.500 0.108 0.000 0.714 399 K HN 0.102 nan 8.250 nan 0.000 0.440 400 A N 1.419 124.321 122.820 0.137 0.000 1.930 400 A HA -0.062 4.259 4.320 0.002 0.000 0.217 400 A C 2.343 180.008 177.584 0.136 0.000 1.175 400 A CA 1.657 53.802 52.037 0.180 0.000 0.627 400 A CB -0.542 18.607 19.000 0.248 0.000 0.815 400 A HN 0.321 nan 8.150 nan 0.000 0.443 401 A N -0.423 122.436 122.820 0.065 0.000 1.902 401 A HA -0.003 4.318 4.320 0.002 0.000 0.217 401 A C 2.218 179.821 177.584 0.032 0.000 1.181 401 A CA 1.753 53.807 52.037 0.029 0.000 0.623 401 A CB -0.967 18.013 19.000 -0.033 0.000 0.818 401 A HN 0.370 nan 8.150 nan 0.000 0.443 402 V N 0.486 120.423 119.914 0.038 0.000 2.287 402 V HA -0.251 3.870 4.120 0.002 0.000 0.248 402 V C 2.584 178.720 176.094 0.071 0.000 1.053 402 V CA 2.243 64.574 62.300 0.052 0.000 1.027 402 V CB -0.764 31.095 31.823 0.060 0.000 0.646 402 V HN 0.528 nan 8.190 nan 0.000 0.447 403 E N -0.145 120.114 120.200 0.099 0.000 2.110 403 E HA -0.165 4.186 4.350 0.002 0.000 0.193 403 E C 2.103 178.752 176.600 0.082 0.000 0.988 403 E CA 1.324 57.794 56.400 0.117 0.000 0.804 403 E CB -0.342 29.407 29.700 0.082 0.000 0.745 403 E HN 0.604 nan 8.360 nan 0.000 0.458 404 I N 1.207 121.855 120.570 0.129 0.000 2.252 404 I HA -0.261 3.910 4.170 0.002 0.000 0.245 404 I C 1.765 177.897 176.117 0.026 0.000 1.102 404 I CA 0.979 62.372 61.300 0.154 0.000 1.385 404 I CB -0.251 37.887 38.000 0.230 0.000 1.064 404 I HN 0.031 nan 8.210 nan 0.000 0.414 405 N N 0.485 119.188 118.700 0.004 0.000 2.188 405 N HA -0.173 4.568 4.740 0.002 0.000 0.184 405 N C 1.672 177.165 175.510 -0.028 0.000 1.018 405 N CA 0.860 53.891 53.050 -0.032 0.000 0.858 405 N CB -0.165 38.308 38.487 -0.024 0.000 0.989 405 N HN 0.156 nan 8.380 nan 0.000 0.426 406 L N 0.693 121.902 121.223 -0.023 0.000 2.027 406 L HA -0.009 4.332 4.340 0.002 0.000 0.206 406 L C 2.035 178.814 176.870 -0.152 0.000 1.074 406 L CA 1.418 56.215 54.840 -0.073 0.000 0.745 406 L CB -0.864 41.147 42.059 -0.080 0.000 0.898 406 L HN 0.153 nan 8.230 nan 0.000 0.433 407 A N -1.082 121.606 122.820 -0.221 0.000 1.917 407 A HA -0.200 4.121 4.320 0.002 0.000 0.219 407 A C 2.269 179.810 177.584 -0.071 0.000 1.182 407 A CA 2.230 54.076 52.037 -0.317 0.000 0.633 407 A CB -1.212 17.294 19.000 -0.824 0.000 0.819 407 A HN 0.314 nan 8.150 nan 0.000 0.448 408 V N -0.076 119.817 119.914 -0.034 0.000 2.255 408 V HA -0.294 3.826 4.120 0.002 0.000 0.247 408 V C 2.590 178.721 176.094 0.062 0.000 1.051 408 V CA 2.138 64.451 62.300 0.021 0.000 1.018 408 V CB -0.835 30.916 31.823 -0.120 0.000 0.641 408 V HN 0.575 nan 8.190 nan 0.000 0.445 409 L N -0.675 120.548 121.223 -0.001 0.000 1.994 409 L HA -0.237 4.104 4.340 0.002 0.000 0.208 409 L C 2.639 179.551 176.870 0.070 0.000 1.071 409 L CA 2.286 57.139 54.840 0.022 0.000 0.745 409 L CB -0.864 41.196 42.059 0.002 0.000 0.892 409 L HN 0.470 nan 8.230 nan 0.000 0.431 410 H N -0.354 118.680 119.070 -0.060 0.000 2.321 410 H HA -0.190 4.367 4.556 0.002 0.000 0.295 410 H C 2.325 177.638 175.328 -0.025 0.000 1.102 410 H CA 2.165 58.164 56.048 -0.081 0.000 1.266 410 H CB -0.011 29.636 29.762 -0.191 0.000 1.363 410 H HN 0.193 nan 8.280 nan 0.000 0.492 411 S N -0.503 115.185 115.700 -0.021 0.000 2.355 411 S HA -0.094 4.377 4.470 0.002 0.000 0.222 411 S C 1.913 176.491 174.600 -0.037 0.000 1.031 411 S CA 1.141 59.310 58.200 -0.052 0.000 0.993 411 S CB -0.429 62.822 63.200 0.086 0.000 0.859 411 S HN 0.326 nan 8.310 nan 0.000 0.453 412 F N 2.006 121.906 119.950 -0.084 0.000 2.134 412 F HA -0.115 4.413 4.527 0.002 0.000 0.299 412 F C 2.654 178.403 175.800 -0.085 0.000 1.097 412 F CA 1.091 59.059 58.000 -0.054 0.000 1.264 412 F CB -0.793 38.200 39.000 -0.012 0.000 1.001 412 F HN 0.190 nan 8.300 nan 0.000 0.479 413 Q N -0.513 119.320 119.800 0.054 0.000 2.096 413 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 413 Q C 2.213 178.146 176.000 -0.111 0.000 0.982 413 Q CA 1.613 57.394 55.803 -0.037 0.000 0.850 413 Q CB -0.491 28.216 28.738 -0.050 0.000 0.901 413 Q HN 0.326 nan 8.270 nan 0.000 0.422 414 L N -0.276 120.821 121.223 -0.210 0.000 2.141 414 L HA -0.034 4.307 4.340 0.002 0.000 0.209 414 L C 1.736 178.513 176.870 -0.156 0.000 1.094 414 L CA 1.655 56.357 54.840 -0.230 0.000 0.763 414 L CB -0.329 41.505 42.059 -0.374 0.000 0.908 414 L HN 0.124 nan 8.230 nan 0.000 0.437 415 A N -1.518 121.207 122.820 -0.158 0.000 2.275 415 A HA 0.099 4.420 4.320 0.002 0.000 0.212 415 A C 0.500 178.015 177.584 -0.115 0.000 1.201 415 A CA -0.153 51.796 52.037 -0.148 0.000 0.843 415 A CB -0.263 18.611 19.000 -0.211 0.000 0.873 415 A HN 0.313 nan 8.150 nan 0.000 0.492 416 K N -0.792 119.555 120.400 -0.089 0.000 3.244 416 K HA -0.127 4.194 4.320 0.002 0.000 0.270 416 K C -0.670 175.903 176.600 -0.045 0.000 1.016 416 K CA 0.737 56.987 56.287 -0.061 0.000 0.754 416 K CB -2.762 29.703 32.500 -0.059 0.000 1.326 416 K HN 0.301 nan 8.250 nan 0.000 0.465 417 V N 0.956 120.860 119.914 -0.017 0.000 2.487 417 V HA 0.187 4.308 4.120 0.002 0.000 0.298 417 V C 0.734 176.932 176.094 0.173 0.000 1.028 417 V CA -0.795 61.535 62.300 0.049 0.000 0.860 417 V CB 2.088 33.881 31.823 -0.051 0.000 0.991 417 V HN 0.342 nan 8.190 nan 0.000 0.427 418 T N 6.396 121.005 114.554 0.093 0.000 2.866 418 T HA 0.310 4.661 4.350 0.002 0.000 0.293 418 T C -0.251 174.534 174.700 0.141 0.000 1.005 418 T CA 1.123 63.206 62.100 -0.027 0.000 1.162 418 T CB -0.114 68.612 68.868 -0.237 0.000 0.968 418 T HN 0.545 nan 8.240 nan 0.000 0.530 419 I N 2.732 123.324 120.570 0.036 0.000 3.004 419 I HA 0.673 4.844 4.170 0.002 0.000 0.305 419 I C -1.465 174.686 176.117 0.057 0.000 1.312 419 I CA -0.975 60.372 61.300 0.078 0.000 0.992 419 I CB 2.059 40.021 38.000 -0.064 0.000 1.282 419 I HN 0.425 nan 8.210 nan 0.000 0.449 420 V N 4.586 124.591 119.914 0.151 0.000 2.709 420 V HA 0.502 4.623 4.120 0.002 0.000 0.308 420 V C -1.248 174.899 176.094 0.088 0.000 1.062 420 V CA -0.313 62.072 62.300 0.143 0.000 0.901 420 V CB 2.183 34.180 31.823 0.290 0.000 1.003 420 V HN 0.882 nan 8.190 nan 0.000 0.425 421 D N 3.853 124.280 120.400 0.045 0.000 2.383 421 D HA 0.203 4.844 4.640 0.002 0.000 0.248 421 D C 1.255 177.543 176.300 -0.021 0.000 1.170 421 D CA 0.199 54.204 54.000 0.007 0.000 0.977 421 D CB 0.453 41.225 40.800 -0.047 0.000 1.120 421 D HN 0.727 nan 8.370 nan 0.000 0.481 422 H N -0.395 118.593 119.070 -0.136 0.000 2.457 422 H HA -0.121 4.436 4.556 0.002 0.000 0.294 422 H C 0.985 176.190 175.328 -0.206 0.000 1.064 422 H CA 1.267 57.199 56.048 -0.194 0.000 1.330 422 H CB -0.544 29.054 29.762 -0.274 0.000 1.395 422 H HN 0.510 nan 8.280 nan 0.000 0.541 423 H N 1.261 120.136 119.070 -0.325 0.000 2.307 423 H HA 0.145 4.702 4.556 0.001 0.000 0.303 423 H C 2.561 177.868 175.328 -0.036 0.000 1.073 423 H CA 1.259 57.215 56.048 -0.154 0.000 1.338 423 H CB -0.389 29.256 29.762 -0.194 0.000 1.389 423 H HN 0.491 nan 8.280 nan 0.000 0.503 424 A N 1.586 124.450 122.820 0.074 0.000 1.908 424 A HA -0.127 4.194 4.320 0.002 0.000 0.218 424 A C 2.710 180.363 177.584 0.115 0.000 1.181 424 A CA 1.945 54.035 52.037 0.088 0.000 0.627 424 A CB -0.884 18.160 19.000 0.074 0.000 0.818 424 A HN 0.443 nan 8.150 nan 0.000 0.445 425 A N -0.319 122.568 122.820 0.112 0.000 1.902 425 A HA -0.113 4.208 4.320 0.002 0.000 0.217 425 A C 2.443 180.126 177.584 0.164 0.000 1.181 425 A CA 2.606 54.730 52.037 0.146 0.000 0.623 425 A CB -1.387 17.687 19.000 0.124 0.000 0.818 425 A HN 0.763 nan 8.150 nan 0.000 0.443 426 T N -2.801 111.833 114.554 0.134 0.000 2.904 426 T HA -0.050 4.301 4.350 0.002 0.000 0.267 426 T C 1.690 176.517 174.700 0.212 0.000 1.059 426 T CA 1.266 63.468 62.100 0.169 0.000 1.137 426 T CB -0.659 68.277 68.868 0.114 0.000 0.879 426 T HN 0.048 nan 8.240 nan 0.000 0.467 427 V N 2.743 122.757 119.914 0.168 0.000 2.343 427 V HA -0.167 3.954 4.120 0.002 0.000 0.247 427 V C 3.208 179.391 176.094 0.148 0.000 1.051 427 V CA 2.112 64.500 62.300 0.146 0.000 1.036 427 V CB -0.902 30.990 31.823 0.114 0.000 0.654 427 V HN 0.786 nan 8.190 nan 0.000 0.451 428 S N -0.414 115.384 115.700 0.163 0.000 2.402 428 S HA -0.197 4.274 4.470 0.002 0.000 0.229 428 S C 1.974 176.698 174.600 0.206 0.000 1.021 428 S CA 1.356 59.654 58.200 0.163 0.000 0.974 428 S CB -0.651 62.649 63.200 0.167 0.000 0.800 428 S HN 0.500 nan 8.310 nan 0.000 0.484 429 F N 2.353 122.370 119.950 0.111 0.000 2.186 429 F HA 0.060 4.587 4.527 0.002 0.000 0.299 429 F C 2.273 178.162 175.800 0.148 0.000 1.090 429 F CA 1.345 59.425 58.000 0.133 0.000 1.307 429 F CB -0.339 38.721 39.000 0.100 0.000 1.019 429 F HN 0.122 nan 8.300 nan 0.000 0.489 430 M N 0.080 119.761 119.600 0.136 0.000 2.108 430 M HA -0.205 4.276 4.480 0.002 0.000 0.261 430 M C 2.218 178.493 176.300 -0.042 0.000 1.066 430 M CA 1.595 56.914 55.300 0.032 0.000 1.107 430 M CB -1.338 31.323 32.600 0.102 0.000 1.356 430 M HN 0.062 nan 8.290 nan 0.000 0.406 431 K N 0.005 120.411 120.400 0.011 0.000 2.032 431 K HA -0.232 4.089 4.320 0.002 0.000 0.209 431 K C 1.975 178.554 176.600 -0.036 0.000 1.048 431 K CA 2.041 58.329 56.287 0.002 0.000 0.927 431 K CB -0.786 31.740 32.500 0.044 0.000 0.712 431 K HN 0.403 nan 8.250 nan 0.000 0.441 432 H N 0.087 119.071 119.070 -0.144 0.000 2.319 432 H HA -0.082 4.475 4.556 0.001 0.000 0.297 432 H C 1.814 176.971 175.328 -0.284 0.000 1.097 432 H CA 2.407 58.335 56.048 -0.200 0.000 1.285 432 H CB -0.343 29.273 29.762 -0.244 0.000 1.368 432 H HN 0.193 nan 8.280 nan 0.000 0.495 433 L N -0.254 120.641 121.223 -0.547 0.000 2.013 433 L HA -0.237 4.104 4.340 0.002 0.000 0.212 433 L C 2.361 179.064 176.870 -0.278 0.000 1.073 433 L CA 2.027 56.593 54.840 -0.457 0.000 0.753 433 L CB -0.535 41.331 42.059 -0.321 0.000 0.890 433 L HN 0.438 nan 8.230 nan 0.000 0.432 434 D N -0.370 119.917 120.400 -0.189 0.000 2.097 434 D HA -0.182 4.459 4.640 0.002 0.000 0.197 434 D C 1.914 178.142 176.300 -0.120 0.000 0.984 434 D CA 1.106 55.035 54.000 -0.117 0.000 0.826 434 D CB 0.099 40.858 40.800 -0.067 0.000 0.973 434 D HN 0.160 nan 8.370 nan 0.000 0.460 435 N N 0.507 119.126 118.700 -0.134 0.000 2.104 435 N HA -0.142 4.599 4.740 0.002 0.000 0.190 435 N C 1.549 176.981 175.510 -0.131 0.000 1.024 435 N CA 0.883 53.875 53.050 -0.097 0.000 0.853 435 N CB -0.226 38.234 38.487 -0.045 0.000 1.008 435 N HN 0.358 nan 8.380 nan 0.000 0.424 436 E N 0.422 120.460 120.200 -0.270 0.000 2.158 436 E HA -0.115 4.236 4.350 0.002 0.000 0.191 436 E C 1.857 178.369 176.600 -0.146 0.000 0.982 436 E CA 0.359 56.609 56.400 -0.250 0.000 0.823 436 E CB -0.066 29.376 29.700 -0.430 0.000 0.766 436 E HN 0.333 nan 8.360 nan 0.000 0.468 437 Q N 1.743 121.462 119.800 -0.135 0.000 2.030 437 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 437 Q C 1.805 177.771 176.000 -0.056 0.000 0.986 437 Q CA 1.864 57.621 55.803 -0.077 0.000 0.843 437 Q CB -0.003 28.694 28.738 -0.068 0.000 0.904 437 Q HN 0.097 nan 8.270 nan 0.000 0.420 438 K N -0.644 119.723 120.400 -0.055 0.000 2.097 438 K HA -0.028 4.293 4.320 0.002 0.000 0.205 438 K C 2.017 178.599 176.600 -0.029 0.000 1.050 438 K CA 1.135 57.400 56.287 -0.036 0.000 0.938 438 K CB -0.220 32.261 32.500 -0.031 0.000 0.718 438 K HN 0.272 nan 8.250 nan 0.000 0.442 439 A N 1.000 123.802 122.820 -0.029 0.000 1.897 439 A HA -0.040 4.281 4.320 0.002 0.000 0.215 439 A C 1.738 179.313 177.584 -0.014 0.000 1.181 439 A CA 1.143 53.175 52.037 -0.008 0.000 0.620 439 A CB 0.056 19.067 19.000 0.018 0.000 0.821 439 A HN 0.147 nan 8.150 nan 0.000 0.443 440 R N -2.753 117.729 120.500 -0.031 0.000 2.539 440 R HA 0.228 4.569 4.340 0.002 0.000 0.342 440 R C 0.824 177.112 176.300 -0.020 0.000 0.941 440 R CA 0.514 56.600 56.100 -0.024 0.000 1.146 440 R CB 0.646 30.926 30.300 -0.034 0.000 1.541 440 R HN 0.693 nan 8.270 nan 0.000 0.525 441 G N 1.001 109.783 108.800 -0.029 0.000 2.153 441 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 441 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 441 G C 0.240 175.144 174.900 0.007 0.000 0.994 441 G CA 0.364 45.448 45.100 -0.026 0.000 0.698 441 G HN 0.715 nan 8.290 nan 0.000 0.521 442 G N -2.540 106.268 108.800 0.012 0.000 2.315 442 G HA2 0.560 4.521 3.960 0.002 0.000 0.294 442 G HA3 0.560 4.521 3.960 0.002 0.000 0.294 442 G C -0.972 173.954 174.900 0.043 0.000 1.300 442 G CA 0.355 45.494 45.100 0.066 0.000 0.843 442 G HN 1.886 nan 8.290 nan 0.000 0.527 443 C N 1.719 121.075 119.300 0.093 0.000 2.924 443 C HA 0.697 5.158 4.460 0.002 0.000 0.400 443 C C -2.666 172.306 174.990 -0.029 0.000 1.032 443 C CA -1.074 57.942 59.018 -0.004 0.000 1.236 443 C CB 1.264 28.939 27.740 -0.109 0.000 1.660 443 C HN 0.680 nan 8.230 nan 0.000 0.510 444 P HA 0.464 nan 4.420 nan 0.000 0.276 444 P C -0.687 176.518 177.300 -0.158 0.000 1.243 444 P CA 0.486 63.223 63.100 -0.604 0.000 0.768 444 P CB 1.212 32.277 31.700 -1.059 0.000 0.856 445 A N 2.501 125.296 122.820 -0.042 0.000 2.520 445 A HA 0.452 4.773 4.320 0.002 0.000 0.298 445 A C -1.278 176.364 177.584 0.097 0.000 1.051 445 A CA -0.534 51.564 52.037 0.101 0.000 0.690 445 A CB 1.379 20.555 19.000 0.292 0.000 1.281 445 A HN 0.443 nan 8.150 nan 0.000 0.402 446 D N 1.758 122.209 120.400 0.086 0.000 2.454 446 D HA 0.148 4.789 4.640 0.002 0.000 0.225 446 D C 0.738 177.176 176.300 0.231 0.000 1.081 446 D CA -0.507 53.577 54.000 0.140 0.000 0.864 446 D CB 0.462 41.297 40.800 0.057 0.000 1.040 446 D HN 0.612 nan 8.370 nan 0.000 0.517 447 W N 4.358 125.701 121.300 0.072 0.000 2.321 447 W HA -0.262 4.399 4.660 0.002 0.000 0.306 447 W C 1.804 178.360 176.519 0.062 0.000 1.217 447 W CA 2.080 59.455 57.345 0.048 0.000 1.257 447 W CB 0.148 29.616 29.460 0.013 0.000 1.145 447 W HN 0.546 nan 8.180 nan 0.000 0.509 448 A N -1.192 121.924 122.820 0.493 0.000 2.019 448 A HA -0.176 4.145 4.320 0.002 0.000 0.219 448 A C 1.477 179.145 177.584 0.141 0.000 1.164 448 A CA 1.539 53.801 52.037 0.375 0.000 0.644 448 A CB -1.214 18.027 19.000 0.401 0.000 0.805 448 A HN 0.534 nan 8.150 nan 0.000 0.449 449 W N -0.822 120.461 121.300 -0.027 0.000 2.704 449 W HA 0.185 4.846 4.660 0.002 0.000 0.266 449 W C 1.841 178.255 176.519 -0.174 0.000 1.266 449 W CA -0.027 57.276 57.345 -0.070 0.000 1.377 449 W CB 0.007 29.452 29.460 -0.025 0.000 1.082 449 W HN 0.135 nan 8.180 nan 0.000 0.608 450 I N -0.162 120.374 120.570 -0.056 0.000 2.353 450 I HA -0.079 4.092 4.170 0.002 0.000 0.248 450 I C 0.678 176.600 176.117 -0.325 0.000 1.119 450 I CA 0.786 61.921 61.300 -0.275 0.000 1.417 450 I CB -1.527 36.226 38.000 -0.411 0.000 1.078 450 I HN -0.416 nan 8.210 nan 0.000 0.421 451 V N 4.178 123.813 119.914 -0.465 0.000 2.485 451 V HA 0.064 4.185 4.120 0.002 0.000 0.287 451 V C -1.803 174.118 176.094 -0.288 0.000 1.022 451 V CA -0.963 61.049 62.300 -0.479 0.000 1.067 451 V CB 0.115 31.393 31.823 -0.909 0.000 0.967 451 V HN 0.125 nan 8.190 nan 0.000 0.479 452 P HA 0.158 nan 4.420 nan 0.000 0.271 452 P C -1.999 175.173 177.300 -0.213 0.000 1.233 452 P CA -1.174 61.804 63.100 -0.203 0.000 0.789 452 P CB 0.049 31.634 31.700 -0.192 0.000 0.951 453 P HA 0.120 nan 4.420 nan 0.000 0.255 453 P C 0.019 177.208 177.300 -0.185 0.000 1.248 453 P CA 0.646 63.629 63.100 -0.195 0.000 0.807 453 P CB 0.131 31.711 31.700 -0.200 0.000 1.150 454 I N -5.860 114.562 120.570 -0.247 0.000 2.785 454 I HA 0.519 4.690 4.170 0.002 0.000 0.302 454 I C 0.012 176.018 176.117 -0.185 0.000 1.069 454 I CA -1.180 59.997 61.300 -0.206 0.000 1.045 454 I CB 1.979 39.840 38.000 -0.232 0.000 1.236 454 I HN -0.394 nan 8.210 nan 0.000 0.429 455 S N 2.196 117.842 115.700 -0.090 0.000 3.635 455 S HA -0.180 4.291 4.470 0.002 0.000 0.328 455 S C 1.369 175.950 174.600 -0.031 0.000 1.135 455 S CA 0.786 58.975 58.200 -0.017 0.000 0.942 455 S CB -1.672 61.596 63.200 0.113 0.000 0.930 455 S HN 1.281 nan 8.310 nan 0.000 0.512 456 G N 2.267 111.020 108.800 -0.079 0.000 2.631 456 G HA2 -0.339 3.622 3.960 0.002 0.000 0.219 456 G HA3 -0.339 3.622 3.960 0.002 0.000 0.219 456 G C 1.474 176.281 174.900 -0.155 0.000 1.214 456 G CA 1.723 46.795 45.100 -0.047 0.000 0.785 456 G HN 1.335 nan 8.290 nan 0.000 0.596 457 S N -0.108 115.239 115.700 -0.588 0.000 2.515 457 S HA 0.121 4.592 4.470 0.002 0.000 0.231 457 S C 1.960 176.489 174.600 -0.118 0.000 0.987 457 S CA 0.633 58.307 58.200 -0.877 0.000 0.936 457 S CB -0.053 62.359 63.200 -1.313 0.000 0.766 457 S HN 0.057 nan 8.310 nan 0.000 0.528 458 L N 2.643 123.856 121.223 -0.017 0.000 2.552 458 L HA 0.221 4.562 4.340 0.002 0.000 0.227 458 L C 1.290 178.291 176.870 0.217 0.000 1.146 458 L CA 0.658 55.573 54.840 0.126 0.000 0.858 458 L CB -1.268 40.891 42.059 0.165 0.000 0.969 458 L HN 0.593 nan 8.230 nan 0.000 0.451 459 T N -4.628 110.044 114.554 0.196 0.000 2.895 459 T HA 0.393 4.744 4.350 0.002 0.000 0.283 459 T C -1.763 173.102 174.700 0.275 0.000 1.014 459 T CA -1.970 60.264 62.100 0.223 0.000 1.037 459 T CB 1.969 70.920 68.868 0.139 0.000 1.006 459 T HN -0.180 nan 8.240 nan 0.000 0.468 460 P HA -0.083 nan 4.420 nan 0.000 0.220 460 P C 1.858 179.349 177.300 0.318 0.000 1.148 460 P CA 0.956 64.248 63.100 0.319 0.000 0.803 460 P CB -0.382 31.454 31.700 0.226 0.000 0.782 461 V N -3.508 116.538 119.914 0.221 0.000 2.515 461 V HA -0.206 3.915 4.120 0.002 0.000 0.250 461 V C 2.328 178.489 176.094 0.112 0.000 1.058 461 V CA 1.244 63.642 62.300 0.164 0.000 1.064 461 V CB -2.254 29.606 31.823 0.061 0.000 0.675 461 V HN -0.112 nan 8.190 nan 0.000 0.461 462 F N 1.976 121.869 119.950 -0.094 0.000 2.147 462 F HA -0.248 4.280 4.527 0.001 0.000 0.301 462 F C 2.426 178.319 175.800 0.155 0.000 1.084 462 F CA 2.493 60.436 58.000 -0.096 0.000 1.268 462 F CB -0.307 38.517 39.000 -0.293 0.000 1.009 462 F HN 0.313 nan 8.300 nan 0.000 0.486 463 H N -1.252 118.124 119.070 0.510 0.000 2.539 463 H HA 0.131 4.688 4.556 0.001 0.000 0.269 463 H C 0.260 175.834 175.328 0.409 0.000 0.980 463 H CA 0.255 56.577 56.048 0.457 0.000 1.152 463 H CB -0.123 29.891 29.762 0.419 0.000 1.407 463 H HN 0.255 nan 8.280 nan 0.000 0.564 464 Q N 1.932 122.003 119.800 0.452 0.000 2.325 464 Q HA 0.165 4.506 4.340 0.002 0.000 0.262 464 Q C -0.592 175.646 176.000 0.395 0.000 0.968 464 Q CA -0.462 55.564 55.803 0.371 0.000 0.877 464 Q CB 0.858 29.779 28.738 0.305 0.000 1.253 464 Q HN 0.217 nan 8.270 nan 0.000 0.448 465 E N 3.459 123.849 120.200 0.316 0.000 2.398 465 E HA 0.221 4.572 4.350 0.002 0.000 0.263 465 E C -0.471 176.273 176.600 0.239 0.000 1.046 465 E CA 0.419 56.965 56.400 0.243 0.000 0.908 465 E CB 0.746 30.567 29.700 0.202 0.000 0.963 465 E HN 0.594 nan 8.360 nan 0.000 0.431 466 M N 1.425 121.167 119.600 0.236 0.000 2.484 466 M HA 0.356 4.837 4.480 0.002 0.000 0.289 466 M C -1.268 175.152 176.300 0.200 0.000 1.206 466 M CA -0.969 54.476 55.300 0.241 0.000 0.892 466 M CB 2.436 35.227 32.600 0.318 0.000 1.712 466 M HN 0.153 nan 8.290 nan 0.000 0.462 467 V N 1.926 121.968 119.914 0.214 0.000 2.417 467 V HA 0.479 4.600 4.120 0.002 0.000 0.291 467 V C -0.612 175.622 176.094 0.235 0.000 1.024 467 V CA -0.735 61.725 62.300 0.266 0.000 0.861 467 V CB 1.642 33.679 31.823 0.357 0.000 0.985 467 V HN 0.788 nan 8.190 nan 0.000 0.436 468 N N 3.901 122.728 118.700 0.212 0.000 2.372 468 N HA 0.668 5.409 4.740 0.002 0.000 0.291 468 N C -1.200 174.421 175.510 0.184 0.000 1.024 468 N CA -0.350 52.737 53.050 0.062 0.000 0.873 468 N CB 1.469 39.996 38.487 0.067 0.000 1.206 468 N HN 0.668 nan 8.380 nan 0.000 0.486 469 Y N 0.111 120.435 120.300 0.040 0.000 2.750 469 Y HA 0.536 5.087 4.550 0.001 0.000 0.335 469 Y C -1.194 174.714 175.900 0.014 0.000 1.252 469 Y CA -1.199 56.917 58.100 0.027 0.000 1.064 469 Y CB 0.760 39.239 38.460 0.032 0.000 1.321 469 Y HN 0.203 nan 8.280 nan 0.000 0.451 470 I N 3.192 123.879 120.570 0.195 0.000 2.330 470 I HA 0.410 4.581 4.170 0.002 0.000 0.289 470 I C -0.755 175.436 176.117 0.123 0.000 1.001 470 I CA -0.425 60.922 61.300 0.078 0.000 1.193 470 I CB 0.987 39.018 38.000 0.052 0.000 1.345 470 I HN 0.403 nan 8.210 nan 0.000 0.461 471 L N 4.769 126.030 121.223 0.063 0.000 2.334 471 L HA 0.568 4.909 4.340 0.002 0.000 0.270 471 L C 0.154 177.027 176.870 0.005 0.000 1.018 471 L CA -0.537 54.342 54.840 0.065 0.000 0.811 471 L CB 1.866 43.962 42.059 0.062 0.000 1.271 471 L HN 0.483 nan 8.230 nan 0.000 0.443 472 S N 0.798 116.509 115.700 0.019 0.000 2.513 472 S HA 0.619 5.089 4.470 0.002 0.000 0.299 472 S C -2.567 172.047 174.600 0.023 0.000 1.087 472 S CA -1.488 56.710 58.200 -0.004 0.000 1.012 472 S CB 1.704 64.916 63.200 0.020 0.000 1.044 472 S HN 0.230 nan 8.310 nan 0.000 0.485 473 P HA 0.373 nan 4.420 nan 0.000 0.268 473 P C -1.412 175.761 177.300 -0.211 0.000 1.208 473 P CA -0.102 62.909 63.100 -0.148 0.000 0.777 473 P CB 0.503 32.080 31.700 -0.205 0.000 0.875 474 A N 1.894 124.546 122.820 -0.280 0.000 2.549 474 A HA 0.672 4.993 4.320 0.002 0.000 0.297 474 A C -1.431 175.919 177.584 -0.390 0.000 1.061 474 A CA -0.501 51.380 52.037 -0.259 0.000 0.690 474 A CB 0.784 19.704 19.000 -0.134 0.000 1.287 474 A HN 0.294 nan 8.150 nan 0.000 0.402 475 F N 1.275 121.124 119.950 -0.170 0.000 2.411 475 F HA 0.598 5.125 4.527 0.002 0.000 0.350 475 F C 1.056 176.729 175.800 -0.213 0.000 1.114 475 F CA 0.320 58.211 58.000 -0.181 0.000 1.135 475 F CB 1.434 40.281 39.000 -0.256 0.000 1.120 475 F HN 0.525 nan 8.300 nan 0.000 0.495 476 R N 1.832 122.328 120.500 -0.007 0.000 2.778 476 R HA 0.454 4.795 4.340 0.002 0.000 0.277 476 R C -1.257 174.974 176.300 -0.116 0.000 0.977 476 R CA -1.148 54.887 56.100 -0.108 0.000 0.950 476 R CB 1.506 31.789 30.300 -0.029 0.000 1.165 476 R HN 0.413 nan 8.270 nan 0.000 0.474 477 Y N 1.447 121.771 120.300 0.040 0.000 2.457 477 Y HA 0.060 4.611 4.550 0.002 0.000 0.341 477 Y C 0.743 176.647 175.900 0.007 0.000 1.240 477 Y CA 0.116 58.230 58.100 0.024 0.000 1.437 477 Y CB 0.555 39.014 38.460 -0.001 0.000 1.328 477 Y HN 0.443 nan 8.280 nan 0.000 0.588 478 Q N 1.221 121.122 119.800 0.168 0.000 2.501 478 Q HA 0.666 5.007 4.340 0.002 0.000 0.288 478 Q C -3.025 172.960 176.000 -0.025 0.000 1.051 478 Q CA -2.453 53.382 55.803 0.053 0.000 0.788 478 Q CB 1.508 30.268 28.738 0.036 0.000 1.469 478 Q HN 0.303 nan 8.270 nan 0.000 0.416 479 P HA 0.106 nan 4.420 nan 0.000 0.269 479 P C -0.942 176.179 177.300 -0.297 0.000 1.209 479 P CA -0.088 62.901 63.100 -0.186 0.000 0.776 479 P CB 0.354 31.945 31.700 -0.181 0.000 0.876 480 D N 3.275 123.381 120.400 -0.491 0.000 2.488 480 D HA -0.018 4.623 4.640 0.002 0.000 0.238 480 D C -1.284 174.473 176.300 -0.906 0.000 1.138 480 D CA -0.634 52.845 54.000 -0.867 0.000 0.873 480 D CB 0.208 40.078 40.800 -1.551 0.000 1.183 480 D HN 0.234 nan 8.370 nan 0.000 0.458 481 P HA -0.048 nan 4.420 nan 0.000 0.222 481 P C 0.188 177.141 177.300 -0.578 0.000 1.147 481 P CA 0.820 63.544 63.100 -0.627 0.000 0.790 481 P CB 0.125 31.362 31.700 -0.773 0.000 0.780 482 W N 0.000 120.861 121.300 -0.732 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.072 57.345 -0.455 0.000 1.226 482 W CB 0.000 29.160 29.460 -0.500 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535