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 3n6c_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP XXXXXXXXXX DATA SEQUENCE XXXAEQLLSQ 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 YMSTEIGTRN DATA SEQUENCE LCDPSRYNIL 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 0.000 176.138 176.600 -0.771 0.000 0.988 69 K CA 0.000 55.929 56.287 -0.596 0.000 0.838 69 K CB 0.000 32.036 32.500 -0.772 0.000 1.064 70 F N 3.101 123.071 119.950 0.033 0.000 2.451 70 F HA 0.414 4.942 4.527 0.001 0.000 0.367 70 F C -2.392 173.495 175.800 0.144 0.000 1.100 70 F CA -2.498 55.542 58.000 0.068 0.000 1.171 70 F CB 0.615 39.659 39.000 0.072 0.000 1.405 70 F HN -0.216 nan 8.300 nan 0.000 0.482 71 P HA -0.118 nan 4.420 nan 0.000 0.257 71 P C 0.118 177.485 177.300 0.112 0.000 1.153 71 P CA 0.258 63.441 63.100 0.138 0.000 0.762 71 P CB 0.451 32.207 31.700 0.094 0.000 0.743 72 R N 3.382 123.903 120.500 0.036 0.000 2.316 72 R HA 0.225 4.566 4.340 0.001 0.000 0.314 72 R C -0.941 175.201 176.300 -0.265 0.000 1.069 72 R CA -0.219 55.678 56.100 -0.338 0.000 0.959 72 R CB 0.329 30.532 30.300 -0.162 0.000 0.987 72 R HN 0.208 nan 8.270 nan 0.000 0.446 73 V N 6.262 125.956 119.914 -0.366 0.000 2.233 73 V HA 0.128 4.248 4.120 0.001 0.000 0.261 73 V C 0.274 176.274 176.094 -0.157 0.000 1.076 73 V CA -0.639 61.571 62.300 -0.151 0.000 1.001 73 V CB 0.412 32.203 31.823 -0.054 0.000 1.206 73 V HN 0.748 nan 8.190 nan 0.000 0.468 74 K N 3.374 123.668 120.400 -0.176 0.000 2.511 74 K HA -0.025 4.296 4.320 0.001 0.000 0.280 74 K C 0.453 177.000 176.600 -0.090 0.000 1.008 74 K CA 0.201 56.354 56.287 -0.224 0.000 1.050 74 K CB 0.368 32.622 32.500 -0.410 0.000 0.889 74 K HN 0.686 nan 8.250 nan 0.000 0.484 75 N N 3.647 122.302 118.700 -0.074 0.000 2.518 75 N HA 0.027 4.767 4.740 0.001 0.000 0.283 75 N C -0.387 175.112 175.510 -0.017 0.000 1.119 75 N CA -0.211 52.881 53.050 0.071 0.000 0.983 75 N CB 0.558 39.097 38.487 0.086 0.000 1.139 75 N HN 0.617 nan 8.380 nan 0.000 0.465 76 W N 1.567 122.943 121.300 0.126 0.000 3.220 76 W HA 0.283 4.944 4.660 0.001 0.000 0.328 76 W C 1.943 178.508 176.519 0.077 0.000 1.205 76 W CA -0.370 57.037 57.345 0.105 0.000 1.773 76 W CB 0.522 30.061 29.460 0.132 0.000 1.086 76 W HN 0.701 nan 8.180 nan 0.000 0.622 77 E N 0.118 120.469 120.200 0.250 0.000 2.127 77 E HA -0.030 4.320 4.350 0.001 0.000 0.191 77 E C 1.789 178.432 176.600 0.072 0.000 0.964 77 E CA 0.892 57.361 56.400 0.116 0.000 0.832 77 E CB 0.028 29.803 29.700 0.124 0.000 0.790 77 E HN 0.213 nan 8.360 nan 0.000 0.465 78 L N -1.408 119.852 121.223 0.063 0.000 2.425 78 L HA 0.330 4.671 4.340 0.001 0.000 0.215 78 L C 1.467 178.327 176.870 -0.016 0.000 1.065 78 L CA 0.566 55.421 54.840 0.025 0.000 0.842 78 L CB 0.597 42.673 42.059 0.029 0.000 1.033 78 L HN 0.405 nan 8.230 nan 0.000 0.474 79 G N 0.041 108.804 108.800 -0.061 0.000 2.141 79 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 79 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 79 G C 0.232 175.053 174.900 -0.133 0.000 0.984 79 G CA 0.119 45.131 45.100 -0.147 0.000 0.660 79 G HN 0.223 nan 8.290 nan 0.000 0.525 80 S N 0.465 116.116 115.700 -0.083 0.000 2.506 80 S HA 0.384 4.854 4.470 0.001 0.000 0.291 80 S C 0.623 175.162 174.600 -0.100 0.000 1.230 80 S CA 0.322 58.486 58.200 -0.060 0.000 1.107 80 S CB 0.334 63.524 63.200 -0.017 0.000 0.942 80 S HN 0.387 nan 8.310 nan 0.000 0.502 81 I N 3.575 124.087 120.570 -0.096 0.000 2.337 81 I HA 0.212 4.383 4.170 0.001 0.000 0.285 81 I C 0.616 176.636 176.117 -0.161 0.000 1.041 81 I CA -0.208 60.997 61.300 -0.158 0.000 1.199 81 I CB 1.239 39.157 38.000 -0.136 0.000 1.370 81 I HN 0.440 nan 8.210 nan 0.000 0.470 82 T N 5.170 119.577 114.554 -0.245 0.000 2.945 82 T HA 0.592 4.943 4.350 0.001 0.000 0.286 82 T C -1.075 173.390 174.700 -0.391 0.000 1.025 82 T CA -0.225 61.778 62.100 -0.161 0.000 1.039 82 T CB 0.930 69.768 68.868 -0.050 0.000 1.068 82 T HN 0.272 nan 8.240 nan 0.000 0.497 83 Y N 1.417 121.727 120.300 0.016 0.000 2.391 83 Y HA 0.419 4.970 4.550 0.001 0.000 0.341 83 Y C 0.009 175.927 175.900 0.031 0.000 0.965 83 Y CA -1.109 57.013 58.100 0.037 0.000 1.067 83 Y CB 1.818 40.293 38.460 0.025 0.000 1.199 83 Y HN 0.577 nan 8.280 nan 0.000 0.450 84 D N 1.850 122.377 120.400 0.212 0.000 2.329 84 D HA 0.175 4.815 4.640 0.001 0.000 0.232 84 D C 0.287 176.702 176.300 0.190 0.000 1.088 84 D CA -0.060 54.037 54.000 0.161 0.000 0.835 84 D CB 1.469 42.372 40.800 0.171 0.000 1.078 84 D HN 0.785 nan 8.370 nan 0.000 0.495 85 T N 1.276 115.847 114.554 0.029 0.000 3.069 85 T HA -0.001 4.349 4.350 0.001 0.000 0.252 85 T C 1.682 176.405 174.700 0.039 0.000 1.053 85 T CA -0.315 61.744 62.100 -0.068 0.000 0.964 85 T CB 0.398 69.009 68.868 -0.428 0.000 1.005 85 T HN 0.222 nan 8.240 nan 0.000 0.532 86 L N 2.439 123.684 121.223 0.036 0.000 2.044 86 L HA 0.057 4.398 4.340 0.001 0.000 0.205 86 L C 2.666 179.469 176.870 -0.111 0.000 1.075 86 L CA 1.199 56.066 54.840 0.045 0.000 0.747 86 L CB -1.060 41.108 42.059 0.183 0.000 0.903 86 L HN 0.568 nan 8.230 nan 0.000 0.435 87 C N -0.372 118.597 119.300 -0.552 0.000 2.353 87 C HA -0.306 4.155 4.460 0.001 0.000 0.272 87 C C 2.823 177.614 174.990 -0.330 0.000 1.165 87 C CA 0.678 59.094 59.018 -1.004 0.000 1.786 87 C CB -2.323 24.876 27.740 -0.901 0.000 2.071 87 C HN 0.642 nan 8.230 nan 0.000 0.451 88 A N 0.266 123.023 122.820 -0.105 0.000 2.093 88 A HA -0.216 4.105 4.320 0.001 0.000 0.222 88 A C 2.269 179.855 177.584 0.003 0.000 1.162 88 A CA 2.209 54.242 52.037 -0.007 0.000 0.655 88 A CB -0.497 18.586 19.000 0.138 0.000 0.805 88 A HN 0.784 nan 8.150 nan 0.000 0.461 89 Q N -0.051 119.752 119.800 0.005 0.000 2.083 89 Q HA -0.026 4.315 4.340 0.001 0.000 0.198 89 Q C 1.394 177.423 176.000 0.048 0.000 0.969 89 Q CA 0.959 56.786 55.803 0.040 0.000 0.838 89 Q CB -0.897 27.880 28.738 0.065 0.000 0.900 89 Q HN 0.571 nan 8.270 nan 0.000 0.436 90 S N 2.103 117.833 115.700 0.050 0.000 2.714 90 S HA -0.075 4.396 4.470 0.001 0.000 0.318 90 S C 0.710 175.341 174.600 0.052 0.000 1.219 90 S CA -0.039 58.215 58.200 0.091 0.000 1.175 90 S CB 0.144 63.444 63.200 0.168 0.000 0.961 90 S HN 0.109 nan 8.310 nan 0.000 0.518 91 Q N 2.950 122.782 119.800 0.054 0.000 2.222 91 Q HA 0.242 4.583 4.340 0.001 0.000 0.206 91 Q C 0.007 176.028 176.000 0.035 0.000 0.877 91 Q CA 0.224 56.050 55.803 0.039 0.000 0.958 91 Q CB 0.368 29.132 28.738 0.043 0.000 1.075 91 Q HN 0.743 nan 8.270 nan 0.000 0.483 92 Q N 0.990 120.814 119.800 0.040 0.000 2.263 92 Q HA 0.215 4.556 4.340 0.001 0.000 0.262 92 Q C -1.529 174.492 176.000 0.036 0.000 0.984 92 Q CA -0.251 55.571 55.803 0.032 0.000 0.813 92 Q CB 1.717 30.470 28.738 0.026 0.000 1.299 92 Q HN 0.037 nan 8.270 nan 0.000 0.428 93 D N 1.060 121.477 120.400 0.028 0.000 2.387 93 D HA 0.674 5.315 4.640 0.001 0.000 0.251 93 D C 0.170 176.488 176.300 0.031 0.000 1.141 93 D CA 0.090 54.109 54.000 0.031 0.000 0.987 93 D CB 1.270 42.084 40.800 0.023 0.000 1.116 93 D HN 0.644 nan 8.370 nan 0.000 0.491 94 G N -0.711 108.111 108.800 0.036 0.000 3.140 94 G HA2 0.446 4.407 3.960 0.001 0.000 0.271 94 G HA3 0.446 4.407 3.960 0.001 0.000 0.271 94 G C -1.748 173.172 174.900 0.033 0.000 1.370 94 G CA -0.827 44.294 45.100 0.034 0.000 1.014 94 G HN 0.320 nan 8.290 nan 0.000 0.541 95 P HA 0.040 nan 4.420 nan 0.000 0.222 95 P C 0.580 177.900 177.300 0.033 0.000 1.147 95 P CA 0.289 63.411 63.100 0.036 0.000 0.790 95 P CB 0.034 31.761 31.700 0.044 0.000 0.780 96 C N 0.932 120.253 119.300 0.035 0.000 2.604 96 C HA 0.489 4.950 4.460 0.001 0.000 0.396 96 C C 1.108 176.112 174.990 0.023 0.000 1.282 96 C CA 0.151 59.188 59.018 0.031 0.000 2.292 96 C CB 0.576 28.338 27.740 0.037 0.000 2.633 96 C HN 0.427 nan 8.230 nan 0.000 0.620 97 T N -0.593 113.972 114.554 0.017 0.000 2.883 97 T HA 0.428 4.778 4.350 0.001 0.000 0.301 97 T C -2.102 172.603 174.700 0.008 0.000 1.158 97 T CA -1.177 60.930 62.100 0.011 0.000 1.007 97 T CB 1.498 70.371 68.868 0.010 0.000 1.186 97 T HN 0.314 nan 8.240 nan 0.000 0.499 98 P HA -0.217 nan 4.420 nan 0.000 0.217 98 P C 1.433 178.734 177.300 0.001 0.000 1.158 98 P CA 1.528 64.629 63.100 0.001 0.000 0.887 98 P CB -0.007 31.692 31.700 -0.002 0.000 0.792 99 R N -0.481 120.021 120.500 0.002 0.000 2.246 99 R HA 0.073 4.414 4.340 0.001 0.000 0.199 99 R C 1.066 177.367 176.300 0.002 0.000 0.984 99 R CA 0.268 56.368 56.100 0.001 0.000 1.015 99 R CB 0.015 30.315 30.300 0.001 0.000 0.930 99 R HN 0.222 nan 8.270 nan 0.000 0.475 100 R N -0.150 120.352 120.500 0.005 0.000 2.740 100 R HA 0.366 4.706 4.340 0.001 0.000 0.273 100 R C -1.882 174.424 176.300 0.010 0.000 0.998 100 R CA -0.715 55.389 56.100 0.006 0.000 0.900 100 R CB 1.600 31.904 30.300 0.008 0.000 1.223 100 R HN 0.079 nan 8.270 nan 0.000 0.466 101 C N 4.232 123.539 119.300 0.010 0.000 2.437 101 C HA 0.420 4.881 4.460 0.001 0.000 0.307 101 C C 0.002 175.007 174.990 0.026 0.000 1.093 101 C CA -0.733 58.295 59.018 0.017 0.000 1.463 101 C CB -0.648 27.098 27.740 0.010 0.000 1.926 101 C HN 0.769 nan 8.230 nan 0.000 0.420 102 L N 5.594 126.837 121.223 0.034 0.000 2.912 102 L HA 0.243 4.583 4.340 0.001 0.000 0.246 102 L C 1.946 178.854 176.870 0.064 0.000 1.371 102 L CA 0.898 55.765 54.840 0.045 0.000 1.196 102 L CB -0.534 41.551 42.059 0.043 0.000 1.596 102 L HN 0.958 nan 8.230 nan 0.000 0.429 103 G N -0.604 108.235 108.800 0.065 0.000 2.440 103 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 103 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 103 G C 1.587 176.569 174.900 0.137 0.000 1.154 103 G CA 1.012 46.166 45.100 0.091 0.000 0.767 103 G HN 0.568 nan 8.290 nan 0.000 0.552 104 S N -0.166 115.609 115.700 0.126 0.000 2.527 104 S HA 0.278 4.748 4.470 0.001 0.000 0.222 104 S C 0.990 175.699 174.600 0.182 0.000 0.985 104 S CA -0.353 57.943 58.200 0.160 0.000 0.921 104 S CB -0.023 63.235 63.200 0.097 0.000 0.772 104 S HN 0.033 nan 8.310 nan 0.000 0.529 105 L N 2.455 123.764 121.223 0.144 0.000 2.525 105 L HA 0.122 4.463 4.340 0.001 0.000 0.278 105 L C 1.513 178.498 176.870 0.192 0.000 1.218 105 L CA 0.405 55.326 54.840 0.136 0.000 0.878 105 L CB 0.650 42.766 42.059 0.094 0.000 1.127 105 L HN 0.142 nan 8.230 nan 0.000 0.492 106 V N 4.388 124.415 119.914 0.188 0.000 2.599 106 V HA -0.052 4.068 4.120 0.001 0.000 0.245 106 V C 0.297 176.496 176.094 0.175 0.000 1.046 106 V CA 0.845 63.289 62.300 0.240 0.000 1.065 106 V CB 0.094 32.052 31.823 0.225 0.000 0.703 106 V HN 0.641 nan 8.190 nan 0.000 0.464 107 L N -1.401 119.894 121.223 0.120 0.000 2.422 107 L HA 0.747 5.087 4.340 0.001 0.000 0.264 107 L C -2.095 174.836 176.870 0.103 0.000 0.984 107 L CA -2.018 52.902 54.840 0.133 0.000 0.819 107 L CB -0.858 41.236 42.059 0.058 0.000 1.330 107 L HN -0.136 nan 8.230 nan 0.000 0.410 123 E N 0.188 120.398 120.200 0.018 0.000 2.097 123 E HA -0.260 4.090 4.350 0.001 0.000 0.196 123 E C 1.890 178.503 176.600 0.021 0.000 1.000 123 E CA 1.892 58.302 56.400 0.016 0.000 0.804 123 E CB 0.002 29.710 29.700 0.013 0.000 0.740 123 E HN 0.686 nan 8.360 nan 0.000 0.454 124 Q N -0.329 119.486 119.800 0.025 0.000 2.376 124 Q HA -0.006 4.334 4.340 0.001 0.000 0.206 124 Q C 2.008 178.035 176.000 0.044 0.000 0.921 124 Q CA -0.098 55.723 55.803 0.030 0.000 0.911 124 Q CB 0.236 28.988 28.738 0.023 0.000 1.032 124 Q HN 0.073 nan 8.270 nan 0.000 0.510 125 L N 0.683 121.937 121.223 0.052 0.000 2.005 125 L HA -0.130 4.211 4.340 0.001 0.000 0.207 125 L C 2.032 178.968 176.870 0.109 0.000 1.072 125 L CA 1.650 56.543 54.840 0.087 0.000 0.744 125 L CB -0.826 41.290 42.059 0.095 0.000 0.895 125 L HN 0.415 nan 8.230 nan 0.000 0.433 126 L N -1.122 120.140 121.223 0.066 0.000 2.021 126 L HA -0.278 4.062 4.340 0.001 0.000 0.215 126 L C 2.381 179.274 176.870 0.038 0.000 1.074 126 L CA 2.227 57.082 54.840 0.025 0.000 0.760 126 L CB -0.620 41.441 42.059 0.003 0.000 0.889 126 L HN 0.339 nan 8.230 nan 0.000 0.433 127 S N -0.220 115.508 115.700 0.046 0.000 2.372 127 S HA -0.316 4.155 4.470 0.001 0.000 0.227 127 S C 1.861 176.509 174.600 0.080 0.000 1.044 127 S CA 2.116 60.347 58.200 0.051 0.000 1.050 127 S CB -0.505 62.722 63.200 0.044 0.000 0.901 127 S HN 0.645 nan 8.310 nan 0.000 0.447 128 Q N 0.174 120.034 119.800 0.100 0.000 2.354 128 Q HA 0.265 4.606 4.340 0.001 0.000 0.203 128 Q C 2.382 178.508 176.000 0.211 0.000 0.933 128 Q CA 0.694 56.580 55.803 0.138 0.000 0.901 128 Q CB -0.225 28.580 28.738 0.112 0.000 1.007 128 Q HN 0.587 nan 8.270 nan 0.000 0.495 129 A N 1.486 124.420 122.820 0.191 0.000 1.825 129 A HA -0.193 4.128 4.320 0.001 0.000 0.214 129 A C 1.903 179.586 177.584 0.165 0.000 1.206 129 A CA 1.228 53.379 52.037 0.190 0.000 0.609 129 A CB -0.463 18.465 19.000 -0.120 0.000 0.851 129 A HN 0.175 nan 8.150 nan 0.000 0.445 130 R N -0.301 120.243 120.500 0.073 0.000 2.168 130 R HA -0.273 4.067 4.340 0.001 0.000 0.242 130 R C 2.125 178.504 176.300 0.131 0.000 1.123 130 R CA 2.108 58.254 56.100 0.076 0.000 0.928 130 R CB -0.784 29.542 30.300 0.043 0.000 0.873 130 R HN 0.735 nan 8.270 nan 0.000 0.434 131 D N 0.143 120.627 120.400 0.139 0.000 2.137 131 D HA -0.257 4.383 4.640 0.001 0.000 0.189 131 D C 1.704 178.128 176.300 0.206 0.000 0.998 131 D CA 1.780 55.873 54.000 0.156 0.000 0.839 131 D CB -0.386 40.502 40.800 0.146 0.000 0.962 131 D HN 0.202 nan 8.370 nan 0.000 0.446 132 F N 0.926 120.960 119.950 0.141 0.000 2.087 132 F HA -0.203 4.324 4.527 0.001 0.000 0.299 132 F C 2.169 178.079 175.800 0.183 0.000 1.100 132 F CA 1.421 59.531 58.000 0.182 0.000 1.226 132 F CB -0.473 38.645 39.000 0.196 0.000 0.983 132 F HN 0.027 nan 8.300 nan 0.000 0.479 133 I N 1.260 121.782 120.570 -0.080 0.000 2.423 133 I HA -0.319 3.852 4.170 0.001 0.000 0.254 133 I C 1.960 178.064 176.117 -0.022 0.000 1.151 133 I CA 1.242 62.471 61.300 -0.119 0.000 1.421 133 I CB -1.615 36.449 38.000 0.107 0.000 1.079 133 I HN 0.347 nan 8.210 nan 0.000 0.431 134 N N 0.495 119.236 118.700 0.069 0.000 2.207 134 N HA -0.130 4.611 4.740 0.001 0.000 0.182 134 N C 1.734 177.212 175.510 -0.054 0.000 1.020 134 N CA 0.727 53.828 53.050 0.085 0.000 0.858 134 N CB -0.274 38.320 38.487 0.178 0.000 0.991 134 N HN 0.494 nan 8.380 nan 0.000 0.427 135 Q N 0.351 120.126 119.800 -0.042 0.000 2.062 135 Q HA -0.237 4.103 4.340 0.001 0.000 0.209 135 Q C 1.855 177.622 176.000 -0.389 0.000 0.996 135 Q CA 1.701 57.495 55.803 -0.016 0.000 0.859 135 Q CB -0.439 28.434 28.738 0.225 0.000 0.920 135 Q HN 0.421 nan 8.270 nan 0.000 0.415 136 Y N 0.267 120.007 120.300 -0.935 0.000 2.006 136 Y HA -0.340 4.211 4.550 0.001 0.000 0.266 136 Y C 2.099 177.430 175.900 -0.948 0.000 1.133 136 Y CA 1.970 59.198 58.100 -1.454 0.000 1.098 136 Y CB -0.952 36.767 38.460 -1.235 0.000 0.969 136 Y HN 0.090 nan 8.280 nan 0.000 0.482 137 Y N -0.446 119.455 120.300 -0.665 0.000 2.241 137 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 137 Y C 3.106 178.710 175.900 -0.493 0.000 1.166 137 Y CA 1.890 59.607 58.100 -0.639 0.000 1.203 137 Y CB -0.830 37.163 38.460 -0.777 0.000 0.977 137 Y HN 0.253 nan 8.280 nan 0.000 0.529 138 S N -0.413 115.136 115.700 -0.251 0.000 2.359 138 S HA -0.254 4.216 4.470 0.001 0.000 0.224 138 S C 2.404 176.889 174.600 -0.192 0.000 1.035 138 S CA 1.585 59.695 58.200 -0.150 0.000 1.018 138 S CB -0.777 62.381 63.200 -0.070 0.000 0.876 138 S HN 0.666 nan 8.310 nan 0.000 0.448 139 S N 2.675 118.191 115.700 -0.307 0.000 2.380 139 S HA -0.226 4.244 4.470 0.001 0.000 0.229 139 S C 1.771 176.237 174.600 -0.223 0.000 1.050 139 S CA 1.758 59.827 58.200 -0.217 0.000 1.100 139 S CB -1.333 61.683 63.200 -0.307 0.000 0.984 139 S HN 0.856 nan 8.310 nan 0.000 0.434 140 I N -1.370 118.973 120.570 -0.379 0.000 3.686 140 I HA 0.375 4.546 4.170 0.001 0.000 0.308 140 I C 0.695 176.714 176.117 -0.163 0.000 1.254 140 I CA -0.086 61.051 61.300 -0.271 0.000 1.175 140 I CB -0.674 37.109 38.000 -0.361 0.000 1.009 140 I HN 0.249 nan 8.210 nan 0.000 0.459 141 K N -0.257 120.061 120.400 -0.138 0.000 3.529 141 K HA -0.189 4.131 4.320 0.001 0.000 0.313 141 K C 0.830 177.410 176.600 -0.033 0.000 1.316 141 K CA 1.170 57.416 56.287 -0.068 0.000 0.988 141 K CB -1.297 31.174 32.500 -0.049 0.000 1.252 141 K HN 0.343 nan 8.250 nan 0.000 0.438 142 R N 1.226 121.713 120.500 -0.021 0.000 2.363 142 R HA 0.167 4.508 4.340 0.001 0.000 0.236 142 R C -0.002 176.345 176.300 0.080 0.000 0.966 142 R CA 0.130 56.260 56.100 0.050 0.000 1.100 142 R CB 0.084 30.444 30.300 0.100 0.000 1.125 142 R HN 0.108 nan 8.270 nan 0.000 0.514 143 S N -0.231 115.503 115.700 0.057 0.000 2.558 143 S HA 0.220 4.690 4.470 0.001 0.000 0.287 143 S C 1.470 176.168 174.600 0.163 0.000 1.321 143 S CA 1.092 59.378 58.200 0.145 0.000 1.048 143 S CB 0.700 63.959 63.200 0.098 0.000 0.844 143 S HN 0.656 nan 8.310 nan 0.000 0.512 144 G N 2.247 111.199 108.800 0.253 0.000 3.329 144 G HA2 -0.350 3.610 3.960 0.001 0.000 0.220 144 G HA3 -0.350 3.610 3.960 0.001 0.000 0.220 144 G C 0.417 175.280 174.900 -0.061 0.000 1.358 144 G CA 0.328 45.421 45.100 -0.012 0.000 0.856 144 G HN 1.650 nan 8.290 nan 0.000 0.551 145 S N 1.367 117.052 115.700 -0.024 0.000 2.542 145 S HA 0.179 4.649 4.470 0.001 0.000 0.287 145 S C 1.275 175.829 174.600 -0.077 0.000 1.315 145 S CA 1.162 59.338 58.200 -0.041 0.000 1.037 145 S CB 1.074 64.266 63.200 -0.013 0.000 0.822 145 S HN 0.582 nan 8.310 nan 0.000 0.513 146 Q N 2.029 121.792 119.800 -0.061 0.000 2.061 146 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 146 Q C 2.645 178.600 176.000 -0.076 0.000 0.984 146 Q CA 2.116 57.878 55.803 -0.068 0.000 0.846 146 Q CB -1.366 27.348 28.738 -0.040 0.000 0.902 146 Q HN 0.982 nan 8.270 nan 0.000 0.421 147 A N 0.270 123.062 122.820 -0.046 0.000 1.909 147 A HA -0.328 3.993 4.320 0.001 0.000 0.221 147 A C 1.970 179.449 177.584 -0.174 0.000 1.223 147 A CA 2.314 54.345 52.037 -0.010 0.000 0.658 147 A CB -1.410 17.658 19.000 0.113 0.000 0.831 147 A HN 0.709 nan 8.150 nan 0.000 0.462 148 H N -0.625 117.997 119.070 -0.747 0.000 2.261 148 H HA -0.221 4.336 4.556 0.001 0.000 0.290 148 H C 2.158 177.187 175.328 -0.497 0.000 1.081 148 H CA 2.006 57.307 56.048 -1.245 0.000 1.196 148 H CB -0.074 29.110 29.762 -0.963 0.000 1.350 148 H HN 0.660 nan 8.280 nan 0.000 0.498 149 E N -0.106 119.961 120.200 -0.221 0.000 2.204 149 E HA -0.159 4.192 4.350 0.001 0.000 0.194 149 E C 1.888 178.430 176.600 -0.097 0.000 0.989 149 E CA 0.726 57.005 56.400 -0.203 0.000 0.824 149 E CB 0.052 29.623 29.700 -0.214 0.000 0.756 149 E HN 0.584 nan 8.360 nan 0.000 0.477 150 E N 0.364 120.525 120.200 -0.066 0.000 2.502 150 E HA -0.080 4.271 4.350 0.001 0.000 0.194 150 E C 1.752 178.359 176.600 0.012 0.000 1.062 150 E CA 0.029 56.415 56.400 -0.023 0.000 0.867 150 E CB 0.278 29.970 29.700 -0.012 0.000 0.888 150 E HN -0.046 nan 8.360 nan 0.000 0.510 151 R N -0.193 120.325 120.500 0.031 0.000 2.123 151 R HA 0.129 4.469 4.340 0.001 0.000 0.209 151 R C 1.961 178.288 176.300 0.044 0.000 1.078 151 R CA 0.394 56.544 56.100 0.082 0.000 1.028 151 R CB -0.348 30.078 30.300 0.209 0.000 0.939 151 R HN 0.160 nan 8.270 nan 0.000 0.463 152 L N 0.802 122.046 121.223 0.035 0.000 2.187 152 L HA -0.198 4.142 4.340 0.001 0.000 0.213 152 L C 1.939 178.786 176.870 -0.037 0.000 1.100 152 L CA 1.286 56.119 54.840 -0.012 0.000 0.765 152 L CB -0.133 41.900 42.059 -0.043 0.000 0.904 152 L HN 0.278 nan 8.230 nan 0.000 0.437 153 Q N -0.304 119.477 119.800 -0.031 0.000 2.020 153 Q HA -0.268 4.073 4.340 0.001 0.000 0.202 153 Q C 2.072 178.062 176.000 -0.017 0.000 0.982 153 Q CA 2.066 57.854 55.803 -0.026 0.000 0.838 153 Q CB -0.082 28.644 28.738 -0.020 0.000 0.899 153 Q HN 0.472 nan 8.270 nan 0.000 0.423 154 E N -1.090 119.108 120.200 -0.004 0.000 2.047 154 E HA -0.130 4.220 4.350 0.001 0.000 0.191 154 E C 1.790 178.386 176.600 -0.008 0.000 0.987 154 E CA 1.220 57.626 56.400 0.010 0.000 0.799 154 E CB 0.161 29.881 29.700 0.034 0.000 0.752 154 E HN 0.179 nan 8.360 nan 0.000 0.449 155 V N 1.316 121.198 119.914 -0.054 0.000 2.358 155 V HA -0.205 3.916 4.120 0.001 0.000 0.246 155 V C 2.163 178.170 176.094 -0.145 0.000 1.047 155 V CA 1.775 63.978 62.300 -0.162 0.000 1.035 155 V CB -0.511 31.085 31.823 -0.378 0.000 0.658 155 V HN 0.282 nan 8.190 nan 0.000 0.452 156 E N 0.379 120.519 120.200 -0.101 0.000 2.033 156 E HA -0.301 4.050 4.350 0.001 0.000 0.199 156 E C 2.363 178.944 176.600 -0.031 0.000 1.011 156 E CA 1.683 58.044 56.400 -0.064 0.000 0.815 156 E CB -0.335 29.337 29.700 -0.047 0.000 0.755 156 E HN 0.585 nan 8.360 nan 0.000 0.451 157 A N 1.281 124.090 122.820 -0.017 0.000 1.865 157 A HA -0.289 4.032 4.320 0.001 0.000 0.217 157 A C 2.067 179.662 177.584 0.018 0.000 1.191 157 A CA 1.909 53.947 52.037 0.002 0.000 0.623 157 A CB -0.688 18.317 19.000 0.008 0.000 0.826 157 A HN 0.347 nan 8.150 nan 0.000 0.444 158 E N -0.268 119.949 120.200 0.029 0.000 2.070 158 E HA -0.190 4.161 4.350 0.001 0.000 0.197 158 E C 1.877 178.519 176.600 0.071 0.000 1.004 158 E CA 1.948 58.387 56.400 0.066 0.000 0.805 158 E CB -0.176 29.590 29.700 0.110 0.000 0.744 158 E HN 0.359 nan 8.360 nan 0.000 0.451 159 V N 1.010 120.962 119.914 0.063 0.000 2.427 159 V HA -0.157 3.964 4.120 0.001 0.000 0.248 159 V C 2.282 178.402 176.094 0.042 0.000 1.051 159 V CA 1.493 63.836 62.300 0.071 0.000 1.048 159 V CB -0.671 31.203 31.823 0.085 0.000 0.666 159 V HN 0.396 nan 8.190 nan 0.000 0.456 160 A N -0.040 122.796 122.820 0.026 0.000 2.264 160 A HA 0.025 4.345 4.320 0.001 0.000 0.207 160 A C 1.728 179.326 177.584 0.023 0.000 1.196 160 A CA 1.431 53.480 52.037 0.020 0.000 0.778 160 A CB -0.377 18.629 19.000 0.010 0.000 0.779 160 A HN 0.614 nan 8.150 nan 0.000 0.483 161 S N -2.960 112.759 115.700 0.032 0.000 2.760 161 S HA 0.059 4.529 4.470 0.001 0.000 0.263 161 S C 0.976 175.599 174.600 0.039 0.000 1.007 161 S CA 0.399 58.618 58.200 0.032 0.000 1.358 161 S CB -0.067 63.153 63.200 0.033 0.000 1.228 161 S HN 0.772 nan 8.310 nan 0.000 0.684 162 T N -2.555 112.025 114.554 0.043 0.000 3.254 162 T HA 0.565 4.916 4.350 0.001 0.000 0.267 162 T C 1.509 176.229 174.700 0.033 0.000 0.946 162 T CA 0.904 63.032 62.100 0.046 0.000 0.991 162 T CB 0.424 69.330 68.868 0.064 0.000 1.205 162 T HN 1.081 nan 8.240 nan 0.000 0.494 163 G N 0.384 109.205 108.800 0.035 0.000 2.260 163 G HA2 0.060 4.021 3.960 0.001 0.000 0.179 163 G HA3 0.060 4.021 3.960 0.001 0.000 0.179 163 G C 0.127 175.040 174.900 0.023 0.000 1.002 163 G CA 0.486 45.600 45.100 0.024 0.000 0.677 163 G HN 1.054 nan 8.290 nan 0.000 0.486 164 T N -0.865 113.705 114.554 0.027 0.000 2.731 164 T HA 0.715 5.066 4.350 0.001 0.000 0.300 164 T C -1.578 173.157 174.700 0.059 0.000 1.283 164 T CA 0.318 62.409 62.100 -0.015 0.000 1.005 164 T CB 1.597 70.376 68.868 -0.149 0.000 1.420 164 T HN 1.523 nan 8.240 nan 0.000 0.503 165 Y N -0.629 119.554 120.300 -0.195 0.000 2.625 165 Y HA 0.830 5.380 4.550 0.001 0.000 0.338 165 Y C -1.357 174.360 175.900 -0.305 0.000 1.123 165 Y CA -1.176 56.828 58.100 -0.160 0.000 1.046 165 Y CB 0.830 39.275 38.460 -0.025 0.000 1.299 165 Y HN 0.778 nan 8.280 nan 0.000 0.464 166 H N 1.170 120.338 119.070 0.163 0.000 2.524 166 H HA 0.657 5.214 4.556 0.001 0.000 0.353 166 H C -1.017 174.417 175.328 0.178 0.000 1.136 166 H CA -0.820 55.273 56.048 0.074 0.000 1.193 166 H CB 1.871 31.676 29.762 0.072 0.000 1.558 166 H HN 0.662 nan 8.280 nan 0.000 0.515 167 L N 2.845 124.218 121.223 0.251 0.000 2.334 167 L HA 0.422 4.763 4.340 0.001 0.000 0.277 167 L C 0.693 177.649 176.870 0.143 0.000 1.075 167 L CA -0.916 54.058 54.840 0.223 0.000 0.804 167 L CB 0.728 42.913 42.059 0.210 0.000 1.174 167 L HN 0.454 nan 8.230 nan 0.000 0.438 168 R N 1.376 121.924 120.500 0.080 0.000 2.863 168 R HA -0.024 4.317 4.340 0.001 0.000 0.273 168 R C 1.000 177.305 176.300 0.009 0.000 1.057 168 R CA -0.148 55.967 56.100 0.025 0.000 1.191 168 R CB 0.588 30.872 30.300 -0.027 0.000 1.104 168 R HN 0.722 nan 8.270 nan 0.000 0.519 169 E N 0.990 121.190 120.200 0.001 0.000 1.998 169 E HA -0.233 4.118 4.350 0.001 0.000 0.196 169 E C 1.831 178.433 176.600 0.003 0.000 1.003 169 E CA 2.053 58.449 56.400 -0.005 0.000 0.829 169 E CB -0.101 29.593 29.700 -0.010 0.000 0.777 169 E HN 0.670 nan 8.360 nan 0.000 0.460 170 S N 0.830 116.537 115.700 0.013 0.000 2.408 170 S HA -0.374 4.096 4.470 0.001 0.000 0.241 170 S C 1.774 176.432 174.600 0.097 0.000 1.080 170 S CA 2.103 60.346 58.200 0.072 0.000 1.109 170 S CB -1.009 62.246 63.200 0.093 0.000 0.966 170 S HN 0.448 nan 8.310 nan 0.000 0.449 171 E N 1.662 121.765 120.200 -0.160 0.000 2.049 171 E HA -0.174 4.177 4.350 0.001 0.000 0.198 171 E C 2.360 179.095 176.600 0.224 0.000 1.007 171 E CA 1.651 57.891 56.400 -0.266 0.000 0.809 171 E CB -0.558 28.971 29.700 -0.286 0.000 0.749 171 E HN 0.799 nan 8.360 nan 0.000 0.450 172 L N -0.046 121.253 121.223 0.127 0.000 2.156 172 L HA -0.073 4.268 4.340 0.001 0.000 0.208 172 L C 2.278 179.191 176.870 0.071 0.000 1.095 172 L CA 0.977 55.864 54.840 0.078 0.000 0.770 172 L CB -0.441 41.580 42.059 -0.062 0.000 0.914 172 L HN -0.134 nan 8.230 nan 0.000 0.439 173 V N 0.515 120.481 119.914 0.086 0.000 2.220 173 V HA -0.372 3.749 4.120 0.001 0.000 0.250 173 V C 2.442 178.640 176.094 0.173 0.000 1.056 173 V CA 2.727 65.081 62.300 0.091 0.000 1.016 173 V CB -1.012 30.863 31.823 0.086 0.000 0.639 173 V HN 0.664 nan 8.190 nan 0.000 0.446 174 F N 1.651 121.712 119.950 0.184 0.000 2.087 174 F HA -0.197 4.331 4.527 0.001 0.000 0.299 174 F C 2.114 178.075 175.800 0.268 0.000 1.100 174 F CA 2.146 60.295 58.000 0.247 0.000 1.226 174 F CB -0.925 38.297 39.000 0.370 0.000 0.983 174 F HN 0.139 nan 8.300 nan 0.000 0.479 175 G N -0.425 108.576 108.800 0.334 0.000 2.433 175 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 175 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 175 G C 1.818 176.639 174.900 -0.133 0.000 1.186 175 G CA 0.919 46.097 45.100 0.131 0.000 0.779 175 G HN 0.662 nan 8.290 nan 0.000 0.543 176 A N 0.706 123.460 122.820 -0.111 0.000 1.908 176 A HA -0.045 4.276 4.320 0.001 0.000 0.218 176 A C 2.271 179.801 177.584 -0.090 0.000 1.181 176 A CA 2.175 54.115 52.037 -0.162 0.000 0.627 176 A CB -0.426 18.512 19.000 -0.103 0.000 0.818 176 A HN 0.382 nan 8.150 nan 0.000 0.445 177 K N -1.110 119.290 120.400 0.000 0.000 2.001 177 K HA -0.255 4.066 4.320 0.001 0.000 0.214 177 K C 2.419 179.035 176.600 0.026 0.000 1.050 177 K CA 1.980 58.347 56.287 0.133 0.000 0.934 177 K CB -0.230 32.368 32.500 0.162 0.000 0.718 177 K HN 0.474 nan 8.250 nan 0.000 0.443 178 Q N 0.215 119.886 119.800 -0.215 0.000 2.133 178 Q HA -0.217 4.124 4.340 0.001 0.000 0.208 178 Q C 1.849 177.694 176.000 -0.258 0.000 0.991 178 Q CA 2.133 57.749 55.803 -0.312 0.000 0.867 178 Q CB -0.334 28.154 28.738 -0.418 0.000 0.911 178 Q HN 0.408 nan 8.270 nan 0.000 0.417 179 A N -0.478 122.148 122.820 -0.325 0.000 1.892 179 A HA -0.236 4.085 4.320 0.001 0.000 0.218 179 A C 1.817 179.258 177.584 -0.238 0.000 1.188 179 A CA 1.707 53.432 52.037 -0.520 0.000 0.631 179 A CB -1.364 16.901 19.000 -1.225 0.000 0.822 179 A HN 0.742 nan 8.150 nan 0.000 0.447 180 W N 0.704 121.863 121.300 -0.235 0.000 2.354 180 W HA -0.137 4.524 4.660 0.001 0.000 0.315 180 W C 2.430 178.885 176.519 -0.107 0.000 1.206 180 W CA 1.698 59.041 57.345 -0.003 0.000 1.290 180 W CB -0.750 28.745 29.460 0.058 0.000 1.152 180 W HN 0.311 nan 8.180 nan 0.000 0.489 181 R N 0.285 120.674 120.500 -0.185 0.000 2.117 181 R HA -0.203 4.138 4.340 0.001 0.000 0.243 181 R C 1.586 177.675 176.300 -0.350 0.000 1.143 181 R CA 1.761 57.512 56.100 -0.582 0.000 0.968 181 R CB -0.750 28.961 30.300 -0.982 0.000 0.863 181 R HN 0.213 nan 8.270 nan 0.000 0.444 182 N N 0.082 118.646 118.700 -0.227 0.000 2.463 182 N HA 0.006 4.747 4.740 0.001 0.000 0.181 182 N C -0.158 175.284 175.510 -0.112 0.000 1.078 182 N CA 0.501 53.450 53.050 -0.169 0.000 0.902 182 N CB 0.208 38.600 38.487 -0.159 0.000 0.970 182 N HN 0.129 nan 8.380 nan 0.000 0.451 183 A N 1.864 124.664 122.820 -0.033 0.000 2.438 183 A HA 0.269 4.590 4.320 0.001 0.000 0.280 183 A C -1.493 176.071 177.584 -0.034 0.000 1.160 183 A CA -0.862 51.179 52.037 0.008 0.000 0.821 183 A CB 0.401 19.495 19.000 0.156 0.000 1.101 183 A HN 0.002 nan 8.150 nan 0.000 0.515 184 P HA 0.059 nan 4.420 nan 0.000 0.241 184 P C 1.032 178.274 177.300 -0.097 0.000 1.191 184 P CA 0.627 63.671 63.100 -0.094 0.000 0.771 184 P CB 0.250 31.861 31.700 -0.148 0.000 0.929 185 R N -1.685 118.726 120.500 -0.149 0.000 2.310 185 R HA 0.123 4.463 4.340 0.001 0.000 0.202 185 R C 0.114 176.391 176.300 -0.038 0.000 0.933 185 R CA 0.012 56.015 56.100 -0.162 0.000 1.054 185 R CB -0.393 29.636 30.300 -0.451 0.000 0.985 185 R HN 0.144 nan 8.270 nan 0.000 0.489 186 C N 0.436 119.716 119.300 -0.033 0.000 2.203 186 C HA 0.208 4.669 4.460 0.001 0.000 0.325 186 C C 2.001 176.912 174.990 -0.132 0.000 1.156 186 C CA -0.791 58.230 59.018 0.005 0.000 1.597 186 C CB -0.148 27.684 27.740 0.154 0.000 2.148 186 C HN 0.317 nan 8.230 nan 0.000 0.472 187 V N 5.844 125.604 119.914 -0.256 0.000 2.720 187 V HA 0.044 4.165 4.120 0.001 0.000 0.256 187 V C 1.981 177.979 176.094 -0.161 0.000 1.082 187 V CA 2.610 64.598 62.300 -0.520 0.000 1.101 187 V CB -0.353 31.231 31.823 -0.399 0.000 0.693 187 V HN 1.040 nan 8.190 nan 0.000 0.479 188 G N -1.026 107.772 108.800 -0.003 0.000 3.379 188 G HA2 0.024 3.985 3.960 0.001 0.000 0.253 188 G HA3 0.024 3.985 3.960 0.001 0.000 0.253 188 G C 1.319 176.256 174.900 0.062 0.000 1.262 188 G CA -0.260 44.884 45.100 0.073 0.000 0.959 188 G HN 0.439 nan 8.290 nan 0.000 0.524 189 R N -0.265 120.189 120.500 -0.077 0.000 2.148 189 R HA 0.155 4.495 4.340 0.001 0.000 0.223 189 R C 2.143 178.224 176.300 -0.365 0.000 1.088 189 R CA 0.123 55.942 56.100 -0.468 0.000 0.985 189 R CB -0.187 29.687 30.300 -0.710 0.000 0.880 189 R HN 0.410 nan 8.270 nan 0.000 0.451 190 I N 1.196 121.696 120.570 -0.118 0.000 2.576 190 I HA -0.322 3.849 4.170 0.001 0.000 0.263 190 I C 1.222 177.374 176.117 0.057 0.000 1.183 190 I CA 1.408 62.815 61.300 0.178 0.000 1.432 190 I CB 0.120 38.228 38.000 0.180 0.000 1.100 190 I HN 0.271 nan 8.210 nan 0.000 0.452 191 Q N -0.082 119.660 119.800 -0.097 0.000 2.282 191 Q HA -0.042 4.299 4.340 0.001 0.000 0.206 191 Q C 1.523 177.258 176.000 -0.441 0.000 0.878 191 Q CA 0.131 55.858 55.803 -0.126 0.000 0.944 191 Q CB 0.076 28.876 28.738 0.104 0.000 1.100 191 Q HN 0.760 nan 8.270 nan 0.000 0.509 192 W N -0.584 120.161 121.300 -0.926 0.000 2.402 192 W HA 0.001 4.661 4.660 0.001 0.000 0.286 192 W C 1.281 177.646 176.519 -0.256 0.000 1.221 192 W CA 0.954 57.618 57.345 -1.135 0.000 1.257 192 W CB -1.368 27.486 29.460 -1.010 0.000 1.120 192 W HN 0.033 nan 8.180 nan 0.000 0.551 193 G N 1.794 109.921 108.800 -1.121 0.000 2.476 193 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 193 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 193 G C 0.704 175.456 174.900 -0.245 0.000 1.164 193 G CA 0.629 45.245 45.100 -0.806 0.000 0.768 193 G HN 0.212 nan 8.290 nan 0.000 0.560 194 K N 0.201 120.537 120.400 -0.106 0.000 2.315 194 K HA 0.484 4.804 4.320 0.001 0.000 0.291 194 K C -1.251 175.500 176.600 0.251 0.000 1.074 194 K CA -0.203 56.134 56.287 0.082 0.000 0.936 194 K CB 0.842 33.425 32.500 0.139 0.000 1.049 194 K HN 0.162 nan 8.250 nan 0.000 0.471 195 L N 2.738 124.074 121.223 0.189 0.000 2.676 195 L HA 0.174 4.514 4.340 0.001 0.000 0.262 195 L C -1.586 175.329 176.870 0.074 0.000 0.932 195 L CA -0.407 54.558 54.840 0.208 0.000 0.932 195 L CB 1.933 44.186 42.059 0.324 0.000 1.355 195 L HN 0.487 nan 8.230 nan 0.000 0.421 196 Q N 2.838 122.660 119.800 0.038 0.000 2.243 196 Q HA 0.727 5.068 4.340 0.001 0.000 0.252 196 Q C -1.301 174.548 176.000 -0.253 0.000 0.909 196 Q CA -0.340 55.355 55.803 -0.180 0.000 0.922 196 Q CB 1.669 30.247 28.738 -0.266 0.000 1.215 196 Q HN 0.518 nan 8.270 nan 0.000 0.427 197 V N 4.648 124.344 119.914 -0.364 0.000 2.320 197 V HA 0.320 4.441 4.120 0.001 0.000 0.257 197 V C -0.813 175.109 176.094 -0.286 0.000 0.996 197 V CA -0.713 61.452 62.300 -0.226 0.000 0.928 197 V CB -0.610 31.137 31.823 -0.128 0.000 1.169 197 V HN 0.676 nan 8.190 nan 0.000 0.475 198 F N 1.877 121.709 119.950 -0.198 0.000 2.578 198 F HA 0.228 4.756 4.527 0.001 0.000 0.381 198 F C 0.914 176.575 175.800 -0.232 0.000 1.069 198 F CA 0.182 58.062 58.000 -0.200 0.000 1.231 198 F CB 0.348 39.227 39.000 -0.202 0.000 1.086 198 F HN 0.394 nan 8.300 nan 0.000 0.564 199 D N 3.169 123.556 120.400 -0.021 0.000 2.467 199 D HA 0.396 5.037 4.640 0.001 0.000 0.220 199 D C 0.322 176.476 176.300 -0.243 0.000 1.103 199 D CA -0.235 53.682 54.000 -0.138 0.000 0.886 199 D CB 0.920 41.671 40.800 -0.082 0.000 1.025 199 D HN 0.545 nan 8.370 nan 0.000 0.514 200 A N 4.111 126.585 122.820 -0.577 0.000 2.345 200 A HA 0.103 4.423 4.320 0.001 0.000 0.225 200 A C 1.827 179.013 177.584 -0.663 0.000 1.243 200 A CA -0.184 51.137 52.037 -1.193 0.000 0.875 200 A CB -0.078 17.753 19.000 -1.948 0.000 0.929 200 A HN 0.552 nan 8.150 nan 0.000 0.502 201 R N 1.383 121.688 120.500 -0.326 0.000 2.249 201 R HA -0.096 4.245 4.340 0.001 0.000 0.230 201 R C -0.183 176.071 176.300 -0.077 0.000 1.121 201 R CA 1.196 57.214 56.100 -0.136 0.000 0.997 201 R CB -0.202 30.088 30.300 -0.017 0.000 0.867 201 R HN 0.667 nan 8.270 nan 0.000 0.465 202 D N 0.221 120.588 120.400 -0.056 0.000 2.741 202 D HA 0.076 4.717 4.640 0.001 0.000 0.233 202 D C -0.575 175.821 176.300 0.159 0.000 1.160 202 D CA -0.154 53.881 54.000 0.058 0.000 1.003 202 D CB 0.164 41.021 40.800 0.095 0.000 1.064 202 D HN -0.012 nan 8.370 nan 0.000 0.503 203 C N 0.802 120.165 119.300 0.105 0.000 2.985 203 C HA 0.605 5.066 4.460 0.001 0.000 0.314 203 C C 0.471 175.574 174.990 0.188 0.000 1.215 203 C CA -0.100 59.041 59.018 0.206 0.000 1.414 203 C CB 1.637 29.485 27.740 0.180 0.000 1.842 203 C HN 0.568 nan 8.230 nan 0.000 0.477 204 S N 1.486 117.353 115.700 0.278 0.000 2.800 204 S HA 0.280 4.751 4.470 0.001 0.000 0.266 204 S C -0.140 174.650 174.600 0.317 0.000 1.029 204 S CA 0.677 59.102 58.200 0.375 0.000 1.302 204 S CB -0.195 63.155 63.200 0.250 0.000 1.212 204 S HN 1.728 nan 8.310 nan 0.000 0.683 205 S N 0.539 116.396 115.700 0.262 0.000 2.513 205 S HA 0.804 5.275 4.470 0.001 0.000 0.299 205 S C 1.127 175.829 174.600 0.171 0.000 1.087 205 S CA -0.063 58.250 58.200 0.189 0.000 1.012 205 S CB 1.539 64.828 63.200 0.148 0.000 1.044 205 S HN 0.798 nan 8.310 nan 0.000 0.485 206 A N 2.349 125.245 122.820 0.126 0.000 2.076 206 A HA -0.092 4.229 4.320 0.001 0.000 0.220 206 A C 2.062 179.617 177.584 -0.047 0.000 1.160 206 A CA 1.304 53.364 52.037 0.038 0.000 0.653 206 A CB -0.670 18.399 19.000 0.115 0.000 0.801 206 A HN 0.811 nan 8.150 nan 0.000 0.455 207 Q N -0.493 119.412 119.800 0.175 0.000 2.311 207 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 207 Q C 1.537 177.624 176.000 0.146 0.000 0.954 207 Q CA 1.267 57.227 55.803 0.262 0.000 0.885 207 Q CB 0.010 28.920 28.738 0.286 0.000 0.963 207 Q HN 0.853 nan 8.270 nan 0.000 0.471 208 E N -0.635 119.641 120.200 0.126 0.000 2.190 208 E HA -0.006 4.344 4.350 0.001 0.000 0.191 208 E C 2.034 178.756 176.600 0.204 0.000 0.978 208 E CA 0.245 56.730 56.400 0.142 0.000 0.839 208 E CB 0.079 29.905 29.700 0.210 0.000 0.787 208 E HN 0.254 nan 8.360 nan 0.000 0.473 209 M N 0.330 120.010 119.600 0.134 0.000 2.065 209 M HA -0.188 4.293 4.480 0.001 0.000 0.259 209 M C 2.253 178.598 176.300 0.075 0.000 1.071 209 M CA 1.551 56.896 55.300 0.076 0.000 1.109 209 M CB -0.411 32.010 32.600 -0.299 0.000 1.313 209 M HN 0.149 nan 8.290 nan 0.000 0.408 210 F N 1.116 120.840 119.950 -0.377 0.000 2.091 210 F HA -0.253 4.275 4.527 0.001 0.000 0.299 210 F C 2.327 178.061 175.800 -0.110 0.000 1.103 210 F CA 2.085 59.861 58.000 -0.373 0.000 1.228 210 F CB -0.946 37.601 39.000 -0.755 0.000 0.984 210 F HN 0.069 nan 8.300 nan 0.000 0.477 211 T N -0.479 113.936 114.554 -0.232 0.000 2.652 211 T HA -0.272 4.079 4.350 0.001 0.000 0.267 211 T C 1.685 176.255 174.700 -0.217 0.000 1.039 211 T CA 1.988 63.915 62.100 -0.288 0.000 1.153 211 T CB -0.767 67.999 68.868 -0.171 0.000 0.863 211 T HN 0.340 nan 8.240 nan 0.000 0.428 212 Y N 0.558 120.817 120.300 -0.068 0.000 2.465 212 Y HA 0.004 4.555 4.550 0.001 0.000 0.289 212 Y C 1.958 177.808 175.900 -0.083 0.000 1.150 212 Y CA 0.513 58.577 58.100 -0.061 0.000 1.293 212 Y CB -0.416 38.093 38.460 0.081 0.000 0.977 212 Y HN 0.285 nan 8.280 nan 0.000 0.556 213 I N -2.684 117.935 120.570 0.082 0.000 3.265 213 I HA -0.181 3.990 4.170 0.001 0.000 0.282 213 I C 1.948 177.991 176.117 -0.123 0.000 1.207 213 I CA 0.148 61.459 61.300 0.018 0.000 1.449 213 I CB -0.117 37.913 38.000 0.051 0.000 1.121 213 I HN 0.134 nan 8.210 nan 0.000 0.442 214 C N 0.591 119.713 119.300 -0.297 0.000 2.476 214 C HA -0.107 4.354 4.460 0.001 0.000 0.278 214 C C 2.630 177.511 174.990 -0.181 0.000 1.274 214 C CA 1.261 60.106 59.018 -0.289 0.000 1.713 214 C CB -1.404 26.066 27.740 -0.451 0.000 2.039 214 C HN 0.606 nan 8.230 nan 0.000 0.484 215 N N 0.169 118.736 118.700 -0.222 0.000 2.258 215 N HA -0.223 4.518 4.740 0.001 0.000 0.187 215 N C 1.497 176.786 175.510 -0.369 0.000 1.012 215 N CA 1.920 54.805 53.050 -0.275 0.000 0.870 215 N CB -0.444 37.832 38.487 -0.351 0.000 0.977 215 N HN 0.759 nan 8.380 nan 0.000 0.434 216 H N -0.611 118.226 119.070 -0.388 0.000 2.284 216 H HA 0.099 4.655 4.556 0.001 0.000 0.304 216 H C 1.941 177.241 175.328 -0.048 0.000 1.069 216 H CA 1.906 57.789 56.048 -0.275 0.000 1.327 216 H CB -0.056 29.616 29.762 -0.150 0.000 1.387 216 H HN 0.192 nan 8.280 nan 0.000 0.498 217 I N 0.666 121.335 120.570 0.164 0.000 2.264 217 I HA -0.271 3.900 4.170 0.001 0.000 0.248 217 I C 2.520 178.687 176.117 0.083 0.000 1.111 217 I CA 1.351 62.715 61.300 0.108 0.000 1.382 217 I CB -0.260 37.750 38.000 0.016 0.000 1.060 217 I HN 0.281 nan 8.210 nan 0.000 0.418 218 K N 0.041 120.466 120.400 0.042 0.000 2.097 218 K HA -0.225 4.096 4.320 0.001 0.000 0.205 218 K C 2.265 178.924 176.600 0.098 0.000 1.050 218 K CA 1.444 57.757 56.287 0.043 0.000 0.938 218 K CB -0.142 32.364 32.500 0.009 0.000 0.718 218 K HN 0.262 nan 8.250 nan 0.000 0.442 219 Y N 0.365 120.680 120.300 0.025 0.000 2.286 219 Y HA -0.047 4.503 4.550 0.001 0.000 0.293 219 Y C 1.825 177.799 175.900 0.123 0.000 1.124 219 Y CA 1.146 59.306 58.100 0.100 0.000 1.178 219 Y CB -0.124 38.471 38.460 0.226 0.000 1.010 219 Y HN 0.045 nan 8.280 nan 0.000 0.536 220 A N -1.104 121.757 122.820 0.069 0.000 1.930 220 A HA -0.061 4.260 4.320 0.001 0.000 0.215 220 A C 2.170 179.755 177.584 0.001 0.000 1.176 220 A CA 1.815 53.870 52.037 0.030 0.000 0.632 220 A CB -1.067 18.063 19.000 0.217 0.000 0.819 220 A HN 0.437 nan 8.150 nan 0.000 0.445 221 T N -0.095 114.473 114.554 0.024 0.000 2.857 221 T HA -0.090 4.261 4.350 0.001 0.000 0.266 221 T C 1.098 175.786 174.700 -0.019 0.000 1.048 221 T CA 0.882 62.997 62.100 0.025 0.000 1.139 221 T CB -0.496 68.394 68.868 0.036 0.000 0.874 221 T HN 0.706 nan 8.240 nan 0.000 0.455 222 N N 0.887 119.554 118.700 -0.055 0.000 2.693 222 N HA -0.289 4.452 4.740 0.001 0.000 0.250 222 N C -0.635 174.850 175.510 -0.042 0.000 1.033 222 N CA 0.177 53.184 53.050 -0.072 0.000 0.747 222 N CB -0.444 37.962 38.487 -0.135 0.000 0.964 222 N HN 0.297 nan 8.380 nan 0.000 0.540 223 R N -2.007 118.479 120.500 -0.023 0.000 3.460 223 R HA -0.284 4.056 4.340 0.001 0.000 0.254 223 R C 1.323 177.605 176.300 -0.030 0.000 1.028 223 R CA 1.361 57.449 56.100 -0.020 0.000 0.688 223 R CB -1.690 28.599 30.300 -0.018 0.000 1.062 223 R HN 0.792 nan 8.270 nan 0.000 0.463 224 G N -0.898 107.885 108.800 -0.029 0.000 3.826 224 G HA2 -0.234 3.727 3.960 0.001 0.000 0.194 224 G HA3 -0.234 3.727 3.960 0.001 0.000 0.194 224 G C -0.301 174.571 174.900 -0.047 0.000 2.087 224 G CA -0.159 44.918 45.100 -0.037 0.000 1.230 224 G HN 0.388 nan 8.290 nan 0.000 0.393 225 N N 1.704 120.365 118.700 -0.065 0.000 2.410 225 N HA 0.311 5.052 4.740 0.001 0.000 0.281 225 N C -0.167 175.291 175.510 -0.087 0.000 1.241 225 N CA -0.284 52.708 53.050 -0.097 0.000 0.998 225 N CB -0.043 38.389 38.487 -0.092 0.000 1.376 225 N HN 0.216 nan 8.380 nan 0.000 0.490 226 L N 3.062 124.242 121.223 -0.070 0.000 2.439 226 L HA 0.242 4.583 4.340 0.001 0.000 0.269 226 L C 0.478 177.390 176.870 0.069 0.000 1.179 226 L CA 0.564 55.421 54.840 0.029 0.000 0.828 226 L CB 0.766 42.923 42.059 0.163 0.000 1.106 226 L HN 0.454 nan 8.230 nan 0.000 0.467 227 R N 0.642 121.205 120.500 0.104 0.000 2.686 227 R HA 0.465 4.806 4.340 0.001 0.000 0.283 227 R C -0.961 175.475 176.300 0.227 0.000 0.978 227 R CA -0.706 55.486 56.100 0.153 0.000 0.897 227 R CB 1.845 32.081 30.300 -0.107 0.000 1.192 227 R HN 0.665 nan 8.270 nan 0.000 0.457 228 S N 1.163 117.046 115.700 0.305 0.000 2.505 228 S HA 0.695 5.166 4.470 0.001 0.000 0.276 228 S C -0.249 174.447 174.600 0.160 0.000 1.274 228 S CA -0.682 57.620 58.200 0.169 0.000 1.053 228 S CB 1.479 64.747 63.200 0.113 0.000 0.919 228 S HN 0.712 nan 8.310 nan 0.000 0.490 229 A N 2.634 125.534 122.820 0.134 0.000 2.602 229 A HA 0.855 5.175 4.320 0.001 0.000 0.290 229 A C -1.223 176.458 177.584 0.162 0.000 1.114 229 A CA -0.896 51.214 52.037 0.122 0.000 0.683 229 A CB 1.345 20.461 19.000 0.193 0.000 1.281 229 A HN 1.189 nan 8.150 nan 0.000 0.416 230 I N 0.820 121.463 120.570 0.123 0.000 2.637 230 I HA 0.416 4.587 4.170 0.001 0.000 0.285 230 I C -1.198 175.054 176.117 0.224 0.000 1.222 230 I CA 0.124 61.616 61.300 0.321 0.000 1.067 230 I CB 1.666 39.789 38.000 0.205 0.000 1.279 230 I HN 0.576 nan 8.210 nan 0.000 0.441 231 T N 6.533 121.316 114.554 0.382 0.000 2.845 231 T HA 0.476 4.827 4.350 0.001 0.000 0.288 231 T C -0.443 174.172 174.700 -0.143 0.000 0.980 231 T CA -0.255 61.907 62.100 0.103 0.000 1.071 231 T CB 1.574 70.539 68.868 0.162 0.000 0.941 231 T HN 0.313 nan 8.240 nan 0.000 0.487 232 V N 5.215 124.921 119.914 -0.347 0.000 2.326 232 V HA 0.420 4.541 4.120 0.001 0.000 0.281 232 V C -0.447 175.367 176.094 -0.466 0.000 1.015 232 V CA -0.899 61.195 62.300 -0.343 0.000 0.823 232 V CB 0.207 31.799 31.823 -0.385 0.000 1.009 232 V HN 0.738 nan 8.190 nan 0.000 0.436 233 F N 5.355 125.217 119.950 -0.147 0.000 2.403 233 F HA 0.456 4.983 4.527 0.001 0.000 0.320 233 F C -1.562 174.188 175.800 -0.084 0.000 1.176 233 F CA -2.148 55.705 58.000 -0.246 0.000 1.206 233 F CB 0.054 38.877 39.000 -0.295 0.000 1.235 233 F HN 0.294 nan 8.300 nan 0.000 0.565 234 P HA -0.029 nan 4.420 nan 0.000 0.270 234 P C -1.210 176.213 177.300 0.205 0.000 1.221 234 P CA -0.246 62.898 63.100 0.073 0.000 0.788 234 P CB 0.241 31.884 31.700 -0.095 0.000 0.904 235 Q N 0.880 120.694 119.800 0.024 0.000 2.417 235 Q HA 0.250 4.590 4.340 0.001 0.000 0.241 235 Q C -0.374 175.532 176.000 -0.157 0.000 1.008 235 Q CA -0.396 55.137 55.803 -0.450 0.000 0.901 235 Q CB 0.523 28.830 28.738 -0.719 0.000 1.259 235 Q HN 0.252 nan 8.270 nan 0.000 0.489 236 R N 0.512 120.891 120.500 -0.203 0.000 2.441 236 R HA 0.624 4.965 4.340 0.001 0.000 0.284 236 R C -0.858 175.382 176.300 -0.100 0.000 1.070 236 R CA -0.186 55.871 56.100 -0.072 0.000 1.047 236 R CB 1.039 31.303 30.300 -0.060 0.000 1.016 236 R HN 0.712 nan 8.270 nan 0.000 0.477 237 A N 3.509 126.307 122.820 -0.037 0.000 2.414 237 A HA 0.460 4.780 4.320 0.001 0.000 0.306 237 A C -1.979 175.594 177.584 -0.019 0.000 1.054 237 A CA -1.533 50.478 52.037 -0.043 0.000 0.724 237 A CB 1.516 20.501 19.000 -0.025 0.000 1.267 237 A HN 0.554 nan 8.150 nan 0.000 0.418 238 P HA -0.066 nan 4.420 nan 0.000 0.219 238 P C 1.243 178.539 177.300 -0.006 0.000 1.150 238 P CA 1.617 64.708 63.100 -0.016 0.000 0.814 238 P CB 0.020 31.710 31.700 -0.017 0.000 0.787 239 G N 0.305 109.104 108.800 -0.001 0.000 3.135 239 G HA2 0.085 4.045 3.960 0.001 0.000 0.208 239 G HA3 0.085 4.045 3.960 0.001 0.000 0.208 239 G C 0.409 175.311 174.900 0.004 0.000 1.212 239 G CA -0.070 45.032 45.100 0.004 0.000 0.928 239 G HN 0.491 nan 8.290 nan 0.000 0.500 240 R N -3.247 117.253 120.500 0.000 0.000 3.012 240 R HA 0.471 4.812 4.340 0.001 0.000 0.287 240 R C 0.087 176.381 176.300 -0.010 0.000 0.990 240 R CA -0.327 55.770 56.100 -0.005 0.000 0.839 240 R CB -0.237 30.060 30.300 -0.004 0.000 1.317 240 R HN 0.158 nan 8.270 nan 0.000 0.518 241 G N 0.280 109.065 108.800 -0.025 0.000 2.664 241 G HA2 0.286 4.246 3.960 0.001 0.000 0.242 241 G HA3 0.286 4.246 3.960 0.001 0.000 0.242 241 G C -0.895 173.988 174.900 -0.028 0.000 1.225 241 G CA -0.298 44.786 45.100 -0.026 0.000 0.849 241 G HN 0.594 nan 8.290 nan 0.000 0.581 242 D N -0.395 120.009 120.400 0.006 0.000 2.264 242 D HA 0.264 4.905 4.640 0.001 0.000 0.249 242 D C 0.009 176.337 176.300 0.046 0.000 1.070 242 D CA 0.026 54.065 54.000 0.065 0.000 0.912 242 D CB 1.045 41.894 40.800 0.082 0.000 1.193 242 D HN 0.104 nan 8.370 nan 0.000 0.427 243 F N 1.553 121.534 119.950 0.051 0.000 2.529 243 F HA 0.170 4.697 4.527 0.001 0.000 0.365 243 F C 1.351 177.182 175.800 0.052 0.000 1.102 243 F CA 0.451 58.469 58.000 0.030 0.000 1.271 243 F CB 0.514 39.522 39.000 0.013 0.000 1.120 243 F HN -0.152 nan 8.300 nan 0.000 0.579 244 R N 3.351 123.990 120.500 0.230 0.000 2.698 244 R HA 0.506 4.846 4.340 0.001 0.000 0.275 244 R C -1.139 175.301 176.300 0.232 0.000 1.001 244 R CA -0.896 55.343 56.100 0.233 0.000 0.896 244 R CB 2.186 32.635 30.300 0.248 0.000 1.218 244 R HN 0.599 nan 8.270 nan 0.000 0.462 245 I N 1.995 122.672 120.570 0.178 0.000 2.315 245 I HA 0.137 4.307 4.170 0.001 0.000 0.291 245 I C 0.522 176.814 176.117 0.292 0.000 1.006 245 I CA -0.347 61.055 61.300 0.169 0.000 1.265 245 I CB 1.160 39.193 38.000 0.054 0.000 1.387 245 I HN 0.535 nan 8.210 nan 0.000 0.475 246 W N 4.598 125.917 121.300 0.031 0.000 2.658 246 W HA -0.008 4.653 4.660 0.001 0.000 0.263 246 W C 1.090 177.683 176.519 0.123 0.000 1.274 246 W CA 0.022 57.447 57.345 0.133 0.000 1.343 246 W CB -0.220 29.281 29.460 0.069 0.000 1.106 246 W HN 0.493 nan 8.180 nan 0.000 0.615 247 N N -0.522 118.299 118.700 0.202 0.000 2.370 247 N HA 0.143 4.884 4.740 0.001 0.000 0.303 247 N C 0.163 175.688 175.510 0.024 0.000 1.103 247 N CA -0.132 52.969 53.050 0.085 0.000 0.848 247 N CB 1.391 39.876 38.487 -0.004 0.000 1.235 247 N HN -0.125 nan 8.380 nan 0.000 0.496 248 S N -0.226 115.477 115.700 0.006 0.000 2.685 248 S HA 0.148 4.619 4.470 0.001 0.000 0.240 248 S C -0.048 174.520 174.600 -0.053 0.000 0.967 248 S CA -0.391 57.800 58.200 -0.015 0.000 1.009 248 S CB -0.533 62.673 63.200 0.011 0.000 0.776 248 S HN 0.693 nan 8.310 nan 0.000 0.467 249 Q N 0.112 119.858 119.800 -0.090 0.000 3.339 249 Q HA 0.104 4.444 4.340 0.001 0.000 0.166 249 Q C 0.087 175.980 176.000 -0.178 0.000 0.941 249 Q CA -0.182 55.543 55.803 -0.130 0.000 1.305 249 Q CB 0.235 28.935 28.738 -0.063 0.000 1.580 249 Q HN 0.284 nan 8.270 nan 0.000 0.631 250 L N 0.551 121.662 121.223 -0.188 0.000 2.082 250 L HA -0.213 4.128 4.340 0.001 0.000 0.223 250 L C 0.846 177.569 176.870 -0.245 0.000 1.086 250 L CA 1.663 56.394 54.840 -0.181 0.000 0.793 250 L CB -0.338 41.613 42.059 -0.179 0.000 0.896 250 L HN 0.299 nan 8.230 nan 0.000 0.441 251 V N 0.072 119.756 119.914 -0.382 0.000 2.435 251 V HA 0.512 4.632 4.120 0.001 0.000 0.290 251 V C -0.121 175.382 176.094 -0.984 0.000 1.030 251 V CA -0.683 61.201 62.300 -0.692 0.000 0.881 251 V CB 1.644 32.958 31.823 -0.848 0.000 0.983 251 V HN 0.197 nan 8.190 nan 0.000 0.445 252 R N 2.612 122.622 120.500 -0.817 0.000 2.594 252 R HA 0.434 4.774 4.340 0.001 0.000 0.265 252 R C -1.824 174.205 176.300 -0.453 0.000 1.070 252 R CA -0.765 54.987 56.100 -0.580 0.000 0.909 252 R CB 2.020 32.176 30.300 -0.240 0.000 1.243 252 R HN 0.608 nan 8.270 nan 0.000 0.455 253 Y N 0.324 120.602 120.300 -0.037 0.000 2.326 253 Y HA 0.539 5.089 4.550 0.001 0.000 0.324 253 Y C 1.107 177.023 175.900 0.026 0.000 1.291 253 Y CA -0.414 57.730 58.100 0.074 0.000 1.348 253 Y CB 0.738 39.357 38.460 0.264 0.000 1.294 253 Y HN 0.699 nan 8.280 nan 0.000 0.525 254 A N 0.453 123.399 122.820 0.210 0.000 2.287 254 A HA 0.729 5.050 4.320 0.001 0.000 0.273 254 A C 0.236 177.644 177.584 -0.294 0.000 1.091 254 A CA 0.101 52.075 52.037 -0.105 0.000 0.817 254 A CB -0.068 18.878 19.000 -0.090 0.000 1.069 254 A HN 0.917 nan 8.150 nan 0.000 0.492 255 G N -0.638 107.797 108.800 -0.607 0.000 2.723 255 G HA2 0.561 4.522 3.960 0.001 0.000 0.295 255 G HA3 0.561 4.522 3.960 0.001 0.000 0.295 255 G C -1.551 173.099 174.900 -0.417 0.000 1.464 255 G CA -0.180 44.676 45.100 -0.407 0.000 1.012 255 G HN 0.535 nan 8.290 nan 0.000 0.522 256 Y N 1.717 122.033 120.300 0.026 0.000 2.681 256 Y HA 0.424 4.974 4.550 0.001 0.000 0.347 256 Y C 0.679 176.586 175.900 0.012 0.000 1.029 256 Y CA -1.013 57.106 58.100 0.032 0.000 1.279 256 Y CB 1.292 39.778 38.460 0.043 0.000 1.096 256 Y HN 0.414 nan 8.280 nan 0.000 0.580 257 R N 2.737 123.306 120.500 0.115 0.000 2.296 257 R HA 0.232 4.573 4.340 0.001 0.000 0.323 257 R C -0.875 175.467 176.300 0.069 0.000 1.067 257 R CA -0.072 56.069 56.100 0.068 0.000 0.946 257 R CB 0.511 30.833 30.300 0.036 0.000 0.991 257 R HN 0.662 nan 8.270 nan 0.000 0.448 258 Q N 4.073 123.906 119.800 0.055 0.000 2.454 258 Q HA 0.150 4.490 4.340 0.001 0.000 0.255 258 Q C -0.180 175.833 176.000 0.023 0.000 1.034 258 Q CA -0.617 55.210 55.803 0.040 0.000 0.736 258 Q CB 1.854 30.611 28.738 0.032 0.000 1.210 258 Q HN 0.618 nan 8.270 nan 0.000 0.500 259 Q N 0.202 120.014 119.800 0.019 0.000 1.802 259 Q HA -0.423 3.918 4.340 0.001 0.000 0.179 259 Q C 0.807 176.814 176.000 0.011 0.000 2.927 259 Q CA 2.535 58.346 55.803 0.012 0.000 0.225 259 Q CB -1.403 27.340 28.738 0.007 0.000 0.294 259 Q HN 0.773 nan 8.270 nan 0.000 0.378 260 D N -0.161 120.245 120.400 0.010 0.000 2.276 260 D HA -0.187 4.453 4.640 0.001 0.000 0.200 260 D C 1.427 177.733 176.300 0.010 0.000 1.004 260 D CA 1.965 55.970 54.000 0.009 0.000 0.898 260 D CB -0.587 40.218 40.800 0.009 0.000 0.906 260 D HN 0.777 nan 8.370 nan 0.000 0.457 261 G N 0.520 109.328 108.800 0.013 0.000 2.160 261 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 261 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 261 G C 0.162 175.069 174.900 0.011 0.000 1.022 261 G CA 0.600 45.707 45.100 0.012 0.000 0.741 261 G HN 0.709 nan 8.290 nan 0.000 0.508 262 S N -1.645 114.063 115.700 0.014 0.000 2.542 262 S HA 0.820 5.291 4.470 0.001 0.000 0.293 262 S C -0.525 174.087 174.600 0.020 0.000 1.089 262 S CA -0.485 57.722 58.200 0.012 0.000 0.961 262 S CB 3.145 66.351 63.200 0.010 0.000 1.062 262 S HN 1.139 nan 8.310 nan 0.000 0.483 263 V N 1.952 121.872 119.914 0.011 0.000 2.417 263 V HA 0.563 4.684 4.120 0.001 0.000 0.291 263 V C 0.183 176.292 176.094 0.024 0.000 1.024 263 V CA -0.826 61.486 62.300 0.020 0.000 0.861 263 V CB 1.082 32.893 31.823 -0.020 0.000 0.985 263 V HN 0.944 nan 8.190 nan 0.000 0.436 264 R N 3.428 123.981 120.500 0.089 0.000 2.267 264 R HA 0.590 4.930 4.340 0.001 0.000 0.319 264 R C 0.691 177.079 176.300 0.148 0.000 1.067 264 R CA 1.448 57.610 56.100 0.104 0.000 0.936 264 R CB 0.204 30.571 30.300 0.111 0.000 1.006 264 R HN 1.276 nan 8.270 nan 0.000 0.452 265 G N 3.041 111.849 108.800 0.014 0.000 2.482 265 G HA2 -0.238 3.722 3.960 0.001 0.000 0.214 265 G HA3 -0.238 3.722 3.960 0.001 0.000 0.214 265 G C -1.299 173.367 174.900 -0.391 0.000 1.271 265 G CA -0.165 44.903 45.100 -0.053 0.000 0.944 265 G HN 0.638 nan 8.290 nan 0.000 0.568 266 D N 2.087 122.325 120.400 -0.271 0.000 2.347 266 D HA 0.458 5.098 4.640 0.001 0.000 0.235 266 D C -0.551 175.638 176.300 -0.185 0.000 1.149 266 D CA -1.529 52.256 54.000 -0.358 0.000 0.850 266 D CB 1.558 42.408 40.800 0.084 0.000 1.061 266 D HN 0.077 nan 8.370 nan 0.000 0.487 267 P HA -0.087 nan 4.420 nan 0.000 0.223 267 P C 0.966 178.242 177.300 -0.040 0.000 1.151 267 P CA 0.479 63.520 63.100 -0.097 0.000 0.787 267 P CB 0.388 32.036 31.700 -0.087 0.000 0.788 268 A N 1.243 124.060 122.820 -0.006 0.000 1.855 268 A HA -0.143 4.178 4.320 0.001 0.000 0.215 268 A C 1.729 179.322 177.584 0.014 0.000 1.191 268 A CA 1.454 53.508 52.037 0.028 0.000 0.613 268 A CB -1.373 17.673 19.000 0.077 0.000 0.829 268 A HN 0.145 nan 8.150 nan 0.000 0.442 269 N N 0.379 119.083 118.700 0.008 0.000 2.466 269 N HA 0.122 4.862 4.740 0.001 0.000 0.211 269 N C 1.022 176.484 175.510 -0.080 0.000 1.256 269 N CA 0.284 53.319 53.050 -0.025 0.000 0.840 269 N CB 0.180 38.658 38.487 -0.016 0.000 1.079 269 N HN 0.286 nan 8.380 nan 0.000 0.466 270 V N 0.282 120.156 119.914 -0.066 0.000 2.255 270 V HA -0.140 3.980 4.120 0.001 0.000 0.243 270 V C 2.345 178.401 176.094 -0.063 0.000 1.038 270 V CA 1.268 63.521 62.300 -0.079 0.000 1.008 270 V CB -0.294 31.500 31.823 -0.049 0.000 0.645 270 V HN 0.365 nan 8.190 nan 0.000 0.449 271 E N -0.014 120.169 120.200 -0.028 0.000 2.118 271 E HA -0.271 4.080 4.350 0.001 0.000 0.195 271 E C 2.164 178.726 176.600 -0.062 0.000 0.992 271 E CA 1.973 58.364 56.400 -0.017 0.000 0.804 271 E CB -0.116 29.611 29.700 0.044 0.000 0.741 271 E HN 0.558 nan 8.360 nan 0.000 0.458 272 I N 0.272 120.806 120.570 -0.060 0.000 2.233 272 I HA -0.205 3.965 4.170 0.001 0.000 0.243 272 I C 2.513 178.539 176.117 -0.151 0.000 1.093 272 I CA 2.032 63.271 61.300 -0.101 0.000 1.380 272 I CB -0.770 37.197 38.000 -0.055 0.000 1.067 272 I HN 0.013 nan 8.210 nan 0.000 0.413 273 T N -0.289 114.164 114.554 -0.169 0.000 2.720 273 T HA -0.273 4.078 4.350 0.001 0.000 0.268 273 T C 1.891 176.529 174.700 -0.104 0.000 1.037 273 T CA 2.199 64.172 62.100 -0.212 0.000 1.144 273 T CB -0.448 68.264 68.868 -0.260 0.000 0.864 273 T HN 0.556 nan 8.240 nan 0.000 0.444 274 E N -0.049 120.110 120.200 -0.068 0.000 2.209 274 E HA -0.068 4.282 4.350 0.001 0.000 0.196 274 E C 2.165 178.743 176.600 -0.035 0.000 0.993 274 E CA 0.983 57.371 56.400 -0.020 0.000 0.819 274 E CB -0.168 29.518 29.700 -0.023 0.000 0.745 274 E HN 0.558 nan 8.360 nan 0.000 0.477 275 L N -0.246 120.928 121.223 -0.082 0.000 2.093 275 L HA -0.187 4.153 4.340 0.001 0.000 0.208 275 L C 2.480 179.357 176.870 0.011 0.000 1.085 275 L CA 0.677 55.486 54.840 -0.053 0.000 0.755 275 L CB -0.536 41.457 42.059 -0.110 0.000 0.904 275 L HN 0.334 nan 8.230 nan 0.000 0.435 276 C N -0.050 119.207 119.300 -0.072 0.000 2.457 276 C HA -0.057 4.404 4.460 0.001 0.000 0.278 276 C C 2.717 177.776 174.990 0.116 0.000 1.309 276 C CA -0.126 58.832 59.018 -0.101 0.000 1.735 276 C CB -0.638 26.817 27.740 -0.475 0.000 1.992 276 C HN 0.384 nan 8.230 nan 0.000 0.493 277 I N 0.865 121.538 120.570 0.172 0.000 2.208 277 I HA -0.248 3.922 4.170 0.001 0.000 0.245 277 I C 2.782 178.951 176.117 0.088 0.000 1.097 277 I CA 1.596 63.022 61.300 0.211 0.000 1.363 277 I CB -0.564 37.544 38.000 0.180 0.000 1.051 277 I HN 0.423 nan 8.210 nan 0.000 0.413 278 Q N 0.113 119.921 119.800 0.012 0.000 1.990 278 Q HA -0.222 4.119 4.340 0.001 0.000 0.200 278 Q C 1.341 177.252 176.000 -0.149 0.000 0.980 278 Q CA 1.654 57.401 55.803 -0.093 0.000 0.832 278 Q CB -0.129 28.508 28.738 -0.169 0.000 0.897 278 Q HN 0.574 nan 8.270 nan 0.000 0.427 279 H N -0.506 118.530 119.070 -0.057 0.000 2.787 279 H HA 0.235 4.792 4.556 0.001 0.000 0.302 279 H C -0.135 175.158 175.328 -0.057 0.000 1.098 279 H CA 0.394 56.388 56.048 -0.090 0.000 1.192 279 H CB -0.466 29.193 29.762 -0.172 0.000 1.316 279 H HN 0.495 nan 8.280 nan 0.000 0.590 280 G N 0.639 109.474 108.800 0.059 0.000 3.445 280 G HA2 -0.187 3.774 3.960 0.001 0.000 0.634 280 G HA3 -0.187 3.774 3.960 0.001 0.000 0.634 280 G C -1.085 173.923 174.900 0.180 0.000 0.909 280 G CA -0.250 44.893 45.100 0.072 0.000 0.740 280 G HN 0.423 nan 8.290 nan 0.000 0.441 281 W N 2.640 123.918 121.300 -0.037 0.000 3.818 281 W HA 0.550 5.210 4.660 0.001 0.000 0.283 281 W C 0.092 176.606 176.519 -0.008 0.000 1.265 281 W CA -0.215 57.113 57.345 -0.028 0.000 1.226 281 W CB 0.632 30.081 29.460 -0.018 0.000 1.281 281 W HN 0.878 nan 8.180 nan 0.000 0.539 282 T N 6.289 120.549 114.554 -0.490 0.000 2.737 282 T HA 0.354 4.705 4.350 0.001 0.000 0.296 282 T C -2.257 171.712 174.700 -1.219 0.000 0.922 282 T CA -0.979 60.766 62.100 -0.593 0.000 1.079 282 T CB 0.713 69.316 68.868 -0.441 0.000 0.892 282 T HN 0.167 nan 8.240 nan 0.000 0.514 283 P HA 0.377 nan 4.420 nan 0.000 0.279 283 P C 0.498 177.560 177.300 -0.396 0.000 1.252 283 P CA -0.346 62.396 63.100 -0.596 0.000 0.811 283 P CB 1.208 32.981 31.700 0.121 0.000 1.035 284 G N 0.774 109.491 108.800 -0.138 0.000 3.182 284 G HA2 0.267 4.228 3.960 0.001 0.000 0.167 284 G HA3 0.267 4.228 3.960 0.001 0.000 0.167 284 G C 0.464 175.082 174.900 -0.471 0.000 1.537 284 G CA -0.104 44.904 45.100 -0.153 0.000 1.046 284 G HN 0.746 nan 8.290 nan 0.000 0.580 285 N N -1.917 116.530 118.700 -0.421 0.000 1.912 285 N HA -0.005 4.736 4.740 0.001 0.000 0.255 285 N C 0.825 176.227 175.510 -0.181 0.000 1.405 285 N CA 0.289 52.966 53.050 -0.622 0.000 0.728 285 N CB -0.426 37.799 38.487 -0.437 0.000 1.236 285 N HN 0.748 nan 8.380 nan 0.000 0.600 286 G N 1.692 110.486 108.800 -0.011 0.000 2.414 286 G HA2 0.061 4.021 3.960 0.001 0.000 0.236 286 G HA3 0.061 4.021 3.960 0.001 0.000 0.236 286 G C 1.065 176.036 174.900 0.119 0.000 1.293 286 G CA -0.185 44.963 45.100 0.079 0.000 0.869 286 G HN 0.119 nan 8.290 nan 0.000 0.556 287 R N 1.103 121.634 120.500 0.051 0.000 2.159 287 R HA -0.194 4.147 4.340 0.001 0.000 0.252 287 R C 0.281 176.384 176.300 -0.327 0.000 1.144 287 R CA 1.479 57.487 56.100 -0.152 0.000 0.961 287 R CB -0.335 29.786 30.300 -0.297 0.000 0.877 287 R HN 0.610 nan 8.270 nan 0.000 0.444 288 F N 0.931 120.887 119.950 0.010 0.000 2.366 288 F HA 0.270 4.797 4.527 0.001 0.000 0.357 288 F C -0.548 175.246 175.800 -0.010 0.000 1.107 288 F CA -1.142 56.683 58.000 -0.292 0.000 1.208 288 F CB 0.837 39.162 39.000 -1.126 0.000 1.464 288 F HN -0.329 nan 8.300 nan 0.000 0.501 289 D N 2.160 122.790 120.400 0.383 0.000 2.280 289 D HA 0.281 4.922 4.640 0.001 0.000 0.243 289 D C 0.037 176.636 176.300 0.499 0.000 1.129 289 D CA -0.007 54.251 54.000 0.430 0.000 0.848 289 D CB 1.874 42.964 40.800 0.484 0.000 1.107 289 D HN 0.075 nan 8.370 nan 0.000 0.471 290 V N 3.312 123.489 119.914 0.437 0.000 2.843 290 V HA 0.101 4.221 4.120 0.001 0.000 0.305 290 V C 1.083 177.327 176.094 0.251 0.000 1.065 290 V CA -0.321 62.152 62.300 0.289 0.000 1.116 290 V CB 0.444 32.375 31.823 0.180 0.000 0.968 290 V HN 0.380 nan 8.190 nan 0.000 0.487 291 L N 5.579 126.829 121.223 0.046 0.000 2.569 291 L HA 0.457 4.798 4.340 0.001 0.000 0.247 291 L C -1.446 175.332 176.870 -0.153 0.000 1.135 291 L CA -1.435 53.313 54.840 -0.153 0.000 0.812 291 L CB 0.992 42.852 42.059 -0.331 0.000 1.431 291 L HN 0.533 nan 8.230 nan 0.000 0.499 292 P HA 0.291 nan 4.420 nan 0.000 0.341 292 P C -1.283 175.900 177.300 -0.195 0.000 1.368 292 P CA -0.142 62.799 63.100 -0.265 0.000 0.835 292 P CB 0.989 32.392 31.700 -0.496 0.000 2.010 293 L N -1.027 120.104 121.223 -0.153 0.000 2.588 293 L HA 0.380 4.721 4.340 0.001 0.000 0.263 293 L C -0.860 175.973 176.870 -0.062 0.000 0.935 293 L CA -0.490 54.305 54.840 -0.074 0.000 0.891 293 L CB 2.088 44.157 42.059 0.016 0.000 1.318 293 L HN 0.124 nan 8.230 nan 0.000 0.409 294 L N 4.922 126.093 121.223 -0.087 0.000 2.276 294 L HA 0.560 4.901 4.340 0.001 0.000 0.286 294 L C -0.971 175.812 176.870 -0.144 0.000 1.024 294 L CA -0.215 54.520 54.840 -0.174 0.000 0.826 294 L CB 1.128 43.067 42.059 -0.201 0.000 1.211 294 L HN 0.422 nan 8.230 nan 0.000 0.422 295 L N 4.342 125.475 121.223 -0.150 0.000 2.341 295 L HA 0.553 4.894 4.340 0.001 0.000 0.278 295 L C -0.376 176.373 176.870 -0.202 0.000 1.005 295 L CA -0.439 54.315 54.840 -0.144 0.000 0.818 295 L CB 1.762 43.710 42.059 -0.186 0.000 1.259 295 L HN 0.531 nan 8.230 nan 0.000 0.418 296 Q N 2.695 122.403 119.800 -0.154 0.000 2.342 296 Q HA 0.805 5.146 4.340 0.001 0.000 0.267 296 Q C -1.554 174.383 176.000 -0.105 0.000 1.038 296 Q CA -0.667 55.043 55.803 -0.155 0.000 0.832 296 Q CB 2.577 31.257 28.738 -0.097 0.000 1.323 296 Q HN 0.776 nan 8.270 nan 0.000 0.448 297 A N 4.505 127.206 122.820 -0.200 0.000 2.340 297 A HA 0.661 4.981 4.320 0.001 0.000 0.331 297 A C -2.417 174.871 177.584 -0.494 0.000 1.140 297 A CA -1.812 49.928 52.037 -0.496 0.000 0.801 297 A CB 0.717 19.524 19.000 -0.322 0.000 1.234 297 A HN 0.678 nan 8.150 nan 0.000 0.469 298 P HA -0.014 nan 4.420 nan 0.000 0.252 298 P C -0.889 176.290 177.300 -0.202 0.000 1.136 298 P CA 1.166 64.024 63.100 -0.403 0.000 0.778 298 P CB -0.642 30.818 31.700 -0.399 0.000 0.722 299 D N 1.694 122.031 120.400 -0.105 0.000 4.543 299 D HA -0.126 4.515 4.640 0.001 0.000 0.236 299 D C -0.198 176.068 176.300 -0.057 0.000 1.047 299 D CA 1.276 55.247 54.000 -0.048 0.000 1.254 299 D CB -0.499 40.280 40.800 -0.035 0.000 0.762 299 D HN 0.443 nan 8.370 nan 0.000 0.381 300 E N -0.335 119.843 120.200 -0.036 0.000 3.419 300 E HA 0.406 4.757 4.350 0.001 0.000 0.330 300 E C -0.671 175.892 176.600 -0.060 0.000 1.127 300 E CA -0.180 56.191 56.400 -0.048 0.000 0.899 300 E CB 0.291 29.946 29.700 -0.075 0.000 1.169 300 E HN 0.523 nan 8.360 nan 0.000 0.498 301 A N 4.752 127.539 122.820 -0.055 0.000 2.561 301 A HA 0.304 4.624 4.320 0.001 0.000 0.251 301 A C -1.743 175.688 177.584 -0.255 0.000 1.062 301 A CA -0.379 51.595 52.037 -0.105 0.000 0.761 301 A CB -0.597 18.382 19.000 -0.034 0.000 0.986 301 A HN 0.198 nan 8.150 nan 0.000 0.510 302 P HA 0.040 nan 4.420 nan 0.000 0.270 302 P C -0.347 176.653 177.300 -0.500 0.000 1.216 302 P CA 0.419 63.092 63.100 -0.713 0.000 0.788 302 P CB 0.486 31.252 31.700 -1.557 0.000 0.883 303 E N -0.058 119.949 120.200 -0.321 0.000 2.293 303 E HA 0.451 4.801 4.350 0.001 0.000 0.270 303 E C -0.959 175.550 176.600 -0.152 0.000 0.879 303 E CA -0.922 55.369 56.400 -0.181 0.000 0.756 303 E CB 1.453 31.165 29.700 0.019 0.000 1.208 303 E HN 0.202 nan 8.360 nan 0.000 0.428 304 L N 2.724 123.732 121.223 -0.358 0.000 2.312 304 L HA 0.455 4.796 4.340 0.001 0.000 0.281 304 L C -1.191 175.296 176.870 -0.639 0.000 1.070 304 L CA 0.165 54.812 54.840 -0.322 0.000 0.805 304 L CB 0.341 42.275 42.059 -0.209 0.000 1.174 304 L HN 0.469 nan 8.230 nan 0.000 0.434 305 F N 2.781 122.528 119.950 -0.338 0.000 2.745 305 F HA 0.341 4.869 4.527 0.001 0.000 0.343 305 F C -0.411 175.087 175.800 -0.504 0.000 1.196 305 F CA -0.968 56.664 58.000 -0.613 0.000 1.021 305 F CB 1.390 39.791 39.000 -0.998 0.000 1.297 305 F HN -0.012 nan 8.300 nan 0.000 0.486 306 V N 4.422 124.214 119.914 -0.203 0.000 2.521 306 V HA 0.109 4.229 4.120 0.001 0.000 0.286 306 V C 0.404 176.541 176.094 0.071 0.000 1.034 306 V CA -0.484 61.818 62.300 0.002 0.000 1.045 306 V CB 0.567 32.433 31.823 0.072 0.000 0.974 306 V HN 0.522 nan 8.190 nan 0.000 0.480 307 L N 7.765 129.088 121.223 0.168 0.000 2.410 307 L HA 0.270 4.611 4.340 0.001 0.000 0.273 307 L C -1.965 175.037 176.870 0.220 0.000 1.144 307 L CA -1.348 53.663 54.840 0.286 0.000 0.863 307 L CB 0.538 42.708 42.059 0.185 0.000 1.140 307 L HN 0.488 nan 8.230 nan 0.000 0.463 308 P HA 0.052 nan 4.420 nan 0.000 0.260 308 P C -2.063 175.305 177.300 0.114 0.000 1.207 308 P CA -1.046 62.149 63.100 0.159 0.000 0.780 308 P CB 0.285 32.069 31.700 0.141 0.000 0.789 309 P HA -0.263 nan 4.420 nan 0.000 0.218 309 P C 1.499 178.842 177.300 0.071 0.000 1.152 309 P CA 1.551 64.705 63.100 0.090 0.000 0.857 309 P CB -0.172 31.578 31.700 0.083 0.000 0.787 310 E N -0.150 120.087 120.200 0.061 0.000 2.130 310 E HA -0.202 4.149 4.350 0.001 0.000 0.196 310 E C 1.975 178.599 176.600 0.039 0.000 0.998 310 E CA 1.106 57.532 56.400 0.044 0.000 0.806 310 E CB -1.438 28.285 29.700 0.039 0.000 0.738 310 E HN 0.306 nan 8.360 nan 0.000 0.459 311 L N 1.553 122.803 121.223 0.045 0.000 2.610 311 L HA 0.050 4.390 4.340 0.001 0.000 0.232 311 L C 0.156 177.047 176.870 0.035 0.000 1.149 311 L CA 0.271 55.132 54.840 0.034 0.000 0.872 311 L CB 0.381 42.458 42.059 0.030 0.000 0.992 311 L HN -0.092 nan 8.230 nan 0.000 0.447 312 V N 1.593 121.534 119.914 0.044 0.000 2.311 312 V HA 0.117 4.238 4.120 0.001 0.000 0.275 312 V C 0.081 176.207 176.094 0.054 0.000 1.022 312 V CA -0.638 61.688 62.300 0.044 0.000 0.830 312 V CB 1.474 33.324 31.823 0.044 0.000 1.012 312 V HN 0.058 nan 8.190 nan 0.000 0.452 313 L N 5.874 127.130 121.223 0.056 0.000 2.433 313 L HA 0.350 4.691 4.340 0.001 0.000 0.284 313 L C 0.378 177.287 176.870 0.065 0.000 1.120 313 L CA 0.705 55.571 54.840 0.043 0.000 0.879 313 L CB -0.099 41.979 42.059 0.032 0.000 1.232 313 L HN 0.618 nan 8.230 nan 0.000 0.454 314 E N 3.334 123.564 120.200 0.050 0.000 2.216 314 E HA 0.358 4.709 4.350 0.001 0.000 0.279 314 E C -1.108 175.470 176.600 -0.037 0.000 0.997 314 E CA -0.715 55.724 56.400 0.065 0.000 0.817 314 E CB 2.107 31.858 29.700 0.086 0.000 1.096 314 E HN 0.337 nan 8.360 nan 0.000 0.393 315 V N 5.937 125.806 119.914 -0.074 0.000 2.328 315 V HA 0.215 4.335 4.120 0.001 0.000 0.278 315 V C -2.144 173.872 176.094 -0.130 0.000 1.021 315 V CA -1.978 60.194 62.300 -0.214 0.000 0.838 315 V CB 1.075 32.549 31.823 -0.581 0.000 0.999 315 V HN 0.565 nan 8.190 nan 0.000 0.447 316 P HA 0.150 nan 4.420 nan 0.000 0.269 316 P C -0.722 176.526 177.300 -0.087 0.000 1.217 316 P CA 0.024 63.065 63.100 -0.098 0.000 0.783 316 P CB 0.580 32.232 31.700 -0.081 0.000 0.898 317 L N 1.942 123.132 121.223 -0.055 0.000 2.372 317 L HA 0.403 4.743 4.340 0.001 0.000 0.274 317 L C 0.314 177.077 176.870 -0.177 0.000 0.988 317 L CA -0.409 54.385 54.840 -0.077 0.000 0.833 317 L CB 1.392 43.463 42.059 0.021 0.000 1.236 317 L HN 0.535 nan 8.230 nan 0.000 0.410 318 E N 2.052 122.062 120.200 -0.317 0.000 2.367 318 E HA 0.415 4.766 4.350 0.001 0.000 0.273 318 E C -1.256 175.056 176.600 -0.481 0.000 0.903 318 E CA -0.919 55.265 56.400 -0.360 0.000 0.764 318 E CB 2.606 32.247 29.700 -0.098 0.000 1.252 318 E HN 0.429 nan 8.360 nan 0.000 0.446 319 H N 2.409 121.113 119.070 -0.610 0.000 2.467 319 H HA 0.179 4.736 4.556 0.001 0.000 0.326 319 H C -1.681 173.434 175.328 -0.354 0.000 1.094 319 H CA -2.238 53.531 56.048 -0.465 0.000 1.253 319 H CB 1.809 31.297 29.762 -0.457 0.000 1.439 319 H HN 0.446 nan 8.280 nan 0.000 0.479 320 P HA -0.127 nan 4.420 nan 0.000 0.219 320 P C 1.022 178.056 177.300 -0.444 0.000 1.146 320 P CA 1.534 64.038 63.100 -0.993 0.000 0.808 320 P CB 0.369 31.381 31.700 -1.145 0.000 0.779 321 T N -4.666 109.756 114.554 -0.220 0.000 2.954 321 T HA 0.213 4.564 4.350 0.001 0.000 0.252 321 T C 0.805 175.561 174.700 0.094 0.000 0.983 321 T CA -0.186 61.915 62.100 0.001 0.000 0.941 321 T CB -0.524 68.374 68.868 0.049 0.000 1.141 321 T HN -0.060 nan 8.240 nan 0.000 0.500 322 L N 3.415 124.767 121.223 0.215 0.000 2.302 322 L HA 0.400 4.741 4.340 0.001 0.000 0.285 322 L C 1.484 178.153 176.870 -0.336 0.000 1.090 322 L CA -0.645 54.080 54.840 -0.191 0.000 0.866 322 L CB 0.976 42.648 42.059 -0.646 0.000 1.244 322 L HN 0.309 nan 8.230 nan 0.000 0.435 323 E N 3.295 123.418 120.200 -0.130 0.000 2.110 323 E HA -0.243 4.108 4.350 0.001 0.000 0.193 323 E C 1.779 178.383 176.600 0.006 0.000 0.988 323 E CA 1.250 57.631 56.400 -0.032 0.000 0.804 323 E CB -0.252 29.480 29.700 0.052 0.000 0.745 323 E HN 0.729 nan 8.360 nan 0.000 0.458 324 W N 0.568 121.936 121.300 0.112 0.000 2.387 324 W HA -0.139 4.521 4.660 0.001 0.000 0.272 324 W C 1.346 177.941 176.519 0.127 0.000 1.224 324 W CA 0.316 57.714 57.345 0.088 0.000 1.210 324 W CB -1.053 28.429 29.460 0.038 0.000 1.125 324 W HN 0.002 nan 8.180 nan 0.000 0.572 325 F N 3.112 122.761 119.950 -0.501 0.000 1.993 325 F HA -0.140 4.388 4.527 0.001 0.000 0.297 325 F C 2.810 178.595 175.800 -0.025 0.000 1.177 325 F CA 3.274 60.988 58.000 -0.476 0.000 1.182 325 F CB -1.086 37.527 39.000 -0.646 0.000 0.958 325 F HN -0.089 nan 8.300 nan 0.000 0.496 326 A N 0.435 123.572 122.820 0.528 0.000 2.084 326 A HA -0.135 4.186 4.320 0.001 0.000 0.221 326 A C 2.281 180.012 177.584 0.245 0.000 1.161 326 A CA 1.762 54.066 52.037 0.445 0.000 0.653 326 A CB -1.749 17.377 19.000 0.210 0.000 0.802 326 A HN 0.706 nan 8.150 nan 0.000 0.457 327 A N -0.170 122.766 122.820 0.193 0.000 2.159 327 A HA -0.161 4.159 4.320 0.001 0.000 0.222 327 A C 1.944 179.602 177.584 0.124 0.000 1.163 327 A CA 1.593 53.718 52.037 0.146 0.000 0.664 327 A CB -0.660 18.433 19.000 0.155 0.000 0.803 327 A HN 0.565 nan 8.150 nan 0.000 0.470 328 L N -1.345 119.943 121.223 0.108 0.000 2.362 328 L HA 0.021 4.361 4.340 0.001 0.000 0.219 328 L C 1.674 178.629 176.870 0.140 0.000 1.134 328 L CA 0.585 55.464 54.840 0.065 0.000 0.807 328 L CB -0.874 41.125 42.059 -0.101 0.000 0.927 328 L HN 0.631 nan 8.230 nan 0.000 0.447 329 G N 1.068 109.970 108.800 0.169 0.000 2.298 329 G HA2 -0.241 3.720 3.960 0.001 0.000 0.287 329 G HA3 -0.241 3.720 3.960 0.001 0.000 0.287 329 G C -0.410 174.617 174.900 0.212 0.000 1.075 329 G CA -0.173 45.030 45.100 0.172 0.000 0.960 329 G HN 0.082 nan 8.290 nan 0.000 0.502 330 L N 0.143 121.478 121.223 0.185 0.000 2.334 330 L HA 0.959 5.299 4.340 0.001 0.000 0.270 330 L C 0.764 177.497 176.870 -0.229 0.000 1.018 330 L CA -0.914 53.992 54.840 0.111 0.000 0.811 330 L CB 1.477 43.728 42.059 0.320 0.000 1.271 330 L HN 0.679 nan 8.230 nan 0.000 0.443 331 R N 0.618 120.733 120.500 -0.642 0.000 2.835 331 R HA 0.432 4.772 4.340 0.001 0.000 0.271 331 R C -1.895 174.427 176.300 0.038 0.000 1.013 331 R CA -0.810 55.065 56.100 -0.375 0.000 0.876 331 R CB 1.404 31.436 30.300 -0.446 0.000 1.348 331 R HN 0.642 nan 8.270 nan 0.000 0.453 332 W N 0.826 122.101 121.300 -0.043 0.000 3.248 332 W HA 0.370 5.031 4.660 0.001 0.000 0.311 332 W C -0.906 175.791 176.519 0.296 0.000 1.258 332 W CA -0.932 56.551 57.345 0.230 0.000 1.191 332 W CB 1.777 31.297 29.460 0.100 0.000 1.389 332 W HN 0.642 nan 8.180 nan 0.000 0.561 333 Y N 0.849 121.097 120.300 -0.088 0.000 2.330 333 Y HA 0.481 5.032 4.550 0.001 0.000 0.341 333 Y C 0.719 176.782 175.900 0.271 0.000 1.278 333 Y CA 0.491 58.578 58.100 -0.021 0.000 1.453 333 Y CB 0.186 38.478 38.460 -0.279 0.000 1.342 333 Y HN 0.313 nan 8.280 nan 0.000 0.590 334 A N 1.398 124.411 122.820 0.322 0.000 2.197 334 A HA 0.236 4.556 4.320 0.001 0.000 0.210 334 A C 0.016 177.782 177.584 0.302 0.000 1.180 334 A CA -0.025 52.219 52.037 0.345 0.000 0.846 334 A CB -0.048 19.043 19.000 0.150 0.000 0.884 334 A HN 0.677 nan 8.150 nan 0.000 0.487 335 L N 1.400 122.784 121.223 0.268 0.000 2.316 335 L HA 0.549 4.890 4.340 0.001 0.000 0.280 335 L C -2.887 174.045 176.870 0.103 0.000 1.006 335 L CA -2.083 52.843 54.840 0.144 0.000 0.836 335 L CB 2.004 44.131 42.059 0.113 0.000 1.221 335 L HN -0.133 nan 8.230 nan 0.000 0.418 336 P HA 0.364 nan 4.420 nan 0.000 0.273 336 P C -1.299 175.931 177.300 -0.117 0.000 1.531 336 P CA -0.251 62.741 63.100 -0.181 0.000 1.027 336 P CB 1.207 32.529 31.700 -0.630 0.000 1.387 337 A N 3.951 126.710 122.820 -0.103 0.000 2.256 337 A HA 0.434 4.754 4.320 0.001 0.000 0.317 337 A C -0.186 177.224 177.584 -0.291 0.000 1.318 337 A CA -0.701 51.210 52.037 -0.210 0.000 0.894 337 A CB 0.671 19.535 19.000 -0.227 0.000 1.165 337 A HN 0.308 nan 8.150 nan 0.000 0.525 338 V N 3.758 123.381 119.914 -0.486 0.000 2.389 338 V HA 0.174 4.295 4.120 0.001 0.000 0.264 338 V C 1.242 176.940 176.094 -0.659 0.000 1.049 338 V CA 0.942 62.905 62.300 -0.561 0.000 0.932 338 V CB 0.888 32.326 31.823 -0.640 0.000 1.011 338 V HN 1.103 nan 8.190 nan 0.000 0.475 339 S N 3.102 118.596 115.700 -0.343 0.000 2.497 339 S HA -0.058 4.413 4.470 0.001 0.000 0.221 339 S C 1.258 175.792 174.600 -0.110 0.000 1.037 339 S CA 0.389 58.461 58.200 -0.214 0.000 0.920 339 S CB -0.362 62.764 63.200 -0.123 0.000 0.800 339 S HN 0.903 nan 8.310 nan 0.000 0.505 340 N N 0.418 119.061 118.700 -0.094 0.000 2.449 340 N HA 0.138 4.879 4.740 0.001 0.000 0.191 340 N C 0.261 175.784 175.510 0.022 0.000 1.161 340 N CA -0.109 52.927 53.050 -0.023 0.000 0.863 340 N CB -0.130 38.345 38.487 -0.020 0.000 0.980 340 N HN 0.340 nan 8.380 nan 0.000 0.458 341 M N 1.126 120.739 119.600 0.022 0.000 2.537 341 M HA 0.337 4.817 4.480 0.001 0.000 0.324 341 M C -0.727 175.693 176.300 0.201 0.000 1.187 341 M CA -0.987 54.392 55.300 0.132 0.000 0.993 341 M CB 2.632 35.325 32.600 0.155 0.000 1.666 341 M HN 0.101 nan 8.290 nan 0.000 0.461 342 L N 2.725 124.075 121.223 0.212 0.000 2.325 342 L HA 0.535 4.875 4.340 0.001 0.000 0.279 342 L C -1.353 175.693 176.870 0.293 0.000 1.054 342 L CA -0.837 54.133 54.840 0.215 0.000 0.804 342 L CB 1.114 43.248 42.059 0.126 0.000 1.200 342 L HN 0.560 nan 8.230 nan 0.000 0.436 343 L N 4.885 126.289 121.223 0.301 0.000 2.296 343 L HA 0.469 4.809 4.340 0.001 0.000 0.286 343 L C -0.623 176.329 176.870 0.138 0.000 1.023 343 L CA 0.049 55.020 54.840 0.219 0.000 0.812 343 L CB 1.377 43.571 42.059 0.224 0.000 1.223 343 L HN 0.640 nan 8.230 nan 0.000 0.421 344 E N 6.416 126.604 120.200 -0.020 0.000 2.113 344 E HA 0.381 4.732 4.350 0.001 0.000 0.273 344 E C -1.573 174.951 176.600 -0.126 0.000 0.924 344 E CA -0.391 55.978 56.400 -0.051 0.000 0.764 344 E CB 0.982 30.641 29.700 -0.068 0.000 1.104 344 E HN 0.723 nan 8.360 nan 0.000 0.406 345 I N 2.971 123.466 120.570 -0.125 0.000 2.439 345 I HA 0.252 4.423 4.170 0.001 0.000 0.285 345 I C 0.953 176.846 176.117 -0.374 0.000 1.021 345 I CA -0.633 60.465 61.300 -0.337 0.000 1.091 345 I CB 1.885 39.656 38.000 -0.382 0.000 1.242 345 I HN 0.824 nan 8.210 nan 0.000 0.439 346 G N 4.209 112.796 108.800 -0.354 0.000 2.269 346 G HA2 -0.189 3.772 3.960 0.001 0.000 0.277 346 G HA3 -0.189 3.772 3.960 0.001 0.000 0.277 346 G C 1.000 175.954 174.900 0.090 0.000 1.008 346 G CA 0.871 45.970 45.100 -0.001 0.000 0.774 346 G HN 1.458 nan 8.290 nan 0.000 0.511 347 G N -1.886 106.898 108.800 -0.027 0.000 2.313 347 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 347 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 347 G C 0.474 175.290 174.900 -0.140 0.000 1.023 347 G CA 0.149 45.230 45.100 -0.032 0.000 0.626 347 G HN 1.290 nan 8.290 nan 0.000 0.503 348 L N 2.287 123.357 121.223 -0.255 0.000 2.456 348 L HA 0.518 4.859 4.340 0.001 0.000 0.272 348 L C 0.642 177.299 176.870 -0.355 0.000 1.189 348 L CA 0.241 54.833 54.840 -0.414 0.000 0.846 348 L CB 0.630 42.336 42.059 -0.588 0.000 1.111 348 L HN 0.568 nan 8.230 nan 0.000 0.475 349 E N 2.056 121.989 120.200 -0.445 0.000 2.248 349 E HA 0.585 4.935 4.350 0.001 0.000 0.267 349 E C -1.518 174.803 176.600 -0.465 0.000 0.877 349 E CA -0.739 55.489 56.400 -0.287 0.000 0.759 349 E CB 1.508 31.137 29.700 -0.119 0.000 1.182 349 E HN 0.207 nan 8.360 nan 0.000 0.418 350 F N 1.620 121.566 119.950 -0.006 0.000 2.444 350 F HA 0.240 4.767 4.527 0.001 0.000 0.342 350 F C 1.243 177.096 175.800 0.087 0.000 1.121 350 F CA -0.650 57.376 58.000 0.043 0.000 0.997 350 F CB 2.033 41.057 39.000 0.039 0.000 1.130 350 F HN 0.621 nan 8.300 nan 0.000 0.454 351 S N 1.735 117.576 115.700 0.236 0.000 2.327 351 S HA 0.221 4.692 4.470 0.001 0.000 0.213 351 S C 0.988 175.719 174.600 0.218 0.000 1.032 351 S CA 0.313 58.624 58.200 0.186 0.000 0.960 351 S CB -0.382 62.905 63.200 0.144 0.000 0.900 351 S HN 0.609 nan 8.310 nan 0.000 0.469 352 A N 1.395 124.364 122.820 0.248 0.000 2.347 352 A HA 0.713 5.034 4.320 0.001 0.000 0.287 352 A C 0.036 177.827 177.584 0.346 0.000 1.199 352 A CA -0.065 52.127 52.037 0.258 0.000 0.851 352 A CB -0.407 18.716 19.000 0.206 0.000 1.118 352 A HN 0.995 nan 8.150 nan 0.000 0.525 353 A N 5.447 128.446 122.820 0.299 0.000 2.768 353 A HA 0.662 4.982 4.320 0.001 0.000 0.298 353 A C -3.022 174.720 177.584 0.263 0.000 1.159 353 A CA -1.084 51.116 52.037 0.272 0.000 0.783 353 A CB 0.898 20.035 19.000 0.229 0.000 1.333 353 A HN 0.576 nan 8.150 nan 0.000 0.412 354 P HA 0.758 nan 4.420 nan 0.000 0.276 354 P C -0.874 176.450 177.300 0.041 0.000 1.244 354 P CA -0.131 62.910 63.100 -0.098 0.000 0.801 354 P CB 0.723 32.340 31.700 -0.139 0.000 1.006 355 F N -2.713 117.175 119.950 -0.102 0.000 2.703 355 F HA 0.645 5.173 4.527 0.001 0.000 0.308 355 F C -1.435 174.287 175.800 -0.130 0.000 1.126 355 F CA -1.068 56.898 58.000 -0.057 0.000 0.959 355 F CB 1.109 40.002 39.000 -0.178 0.000 1.297 355 F HN 0.393 nan 8.300 nan 0.000 0.441 356 S N 0.257 116.056 115.700 0.166 0.000 2.599 356 S HA 0.667 5.138 4.470 0.001 0.000 0.269 356 S C -0.504 174.096 174.600 0.000 0.000 1.135 356 S CA -0.215 58.004 58.200 0.032 0.000 1.027 356 S CB 0.782 64.007 63.200 0.043 0.000 1.129 356 S HN 1.508 nan 8.310 nan 0.000 0.458 357 G N 1.956 110.670 108.800 -0.144 0.000 3.199 357 G HA2 0.694 4.655 3.960 0.001 0.000 0.184 357 G HA3 0.694 4.655 3.960 0.001 0.000 0.184 357 G C -0.345 174.570 174.900 0.026 0.000 1.974 357 G CA 0.069 45.034 45.100 -0.226 0.000 0.885 357 G HN 1.125 nan 8.290 nan 0.000 0.575 358 W N -2.924 118.384 121.300 0.013 0.000 3.025 358 W HA 0.729 5.389 4.660 0.001 0.000 0.343 358 W C -1.858 174.675 176.519 0.024 0.000 1.246 358 W CA -2.174 55.176 57.345 0.008 0.000 1.178 358 W CB 0.365 29.871 29.460 0.076 0.000 1.463 358 W HN 0.294 nan 8.180 nan 0.000 0.578 359 Y N 2.587 123.079 120.300 0.320 0.000 2.397 359 Y HA 0.272 4.823 4.550 0.001 0.000 0.335 359 Y C 0.805 176.761 175.900 0.094 0.000 1.213 359 Y CA -0.985 57.180 58.100 0.109 0.000 1.391 359 Y CB 1.179 39.616 38.460 -0.038 0.000 1.293 359 Y HN 0.445 nan 8.280 nan 0.000 0.557 360 M N 3.740 123.497 119.600 0.261 0.000 2.152 360 M HA 0.158 4.639 4.480 0.001 0.000 0.354 360 M C 1.094 177.380 176.300 -0.024 0.000 1.173 360 M CA -0.101 55.266 55.300 0.113 0.000 1.110 360 M CB 0.351 33.006 32.600 0.092 0.000 1.366 360 M HN 0.981 nan 8.290 nan 0.000 0.415 361 S N 2.101 117.743 115.700 -0.097 0.000 2.636 361 S HA -0.377 4.094 4.470 0.001 0.000 0.344 361 S C 1.469 175.944 174.600 -0.208 0.000 1.333 361 S CA 2.999 61.089 58.200 -0.182 0.000 1.176 361 S CB -2.057 61.106 63.200 -0.062 0.000 1.291 361 S HN 0.874 nan 8.310 nan 0.000 0.453 362 T N 0.491 114.967 114.554 -0.130 0.000 2.665 362 T HA -0.208 4.142 4.350 0.001 0.000 0.268 362 T C 1.617 176.179 174.700 -0.230 0.000 1.035 362 T CA 1.708 63.693 62.100 -0.191 0.000 1.151 362 T CB -1.104 67.626 68.868 -0.229 0.000 0.862 362 T HN 0.732 nan 8.240 nan 0.000 0.438 363 E N 1.070 121.148 120.200 -0.204 0.000 2.113 363 E HA -0.183 4.168 4.350 0.001 0.000 0.210 363 E C 2.201 178.541 176.600 -0.434 0.000 1.040 363 E CA 1.915 58.182 56.400 -0.221 0.000 0.847 363 E CB -0.508 29.140 29.700 -0.085 0.000 0.755 363 E HN 0.604 nan 8.360 nan 0.000 0.459 364 I N 0.050 120.215 120.570 -0.675 0.000 2.162 364 I HA -0.116 4.054 4.170 0.001 0.000 0.238 364 I C 2.501 178.262 176.117 -0.593 0.000 1.076 364 I CA 1.251 61.996 61.300 -0.925 0.000 1.353 364 I CB -0.377 37.003 38.000 -1.034 0.000 1.063 364 I HN 0.128 nan 8.210 nan 0.000 0.408 365 G N -0.631 107.941 108.800 -0.380 0.000 2.813 365 G HA2 -0.022 3.939 3.960 0.001 0.000 0.209 365 G HA3 -0.022 3.939 3.960 0.001 0.000 0.209 365 G C 1.316 176.124 174.900 -0.153 0.000 1.150 365 G CA 0.906 45.873 45.100 -0.221 0.000 0.785 365 G HN 0.332 nan 8.290 nan 0.000 0.535 366 T N -0.418 114.026 114.554 -0.182 0.000 3.238 366 T HA 0.150 4.501 4.350 0.001 0.000 0.242 366 T C 2.293 176.918 174.700 -0.124 0.000 0.980 366 T CA -0.198 61.819 62.100 -0.139 0.000 1.235 366 T CB 0.220 68.988 68.868 -0.167 0.000 1.069 366 T HN -0.049 nan 8.240 nan 0.000 0.407 367 R N 2.386 122.798 120.500 -0.146 0.000 2.089 367 R HA 0.150 4.491 4.340 0.001 0.000 0.222 367 R C 2.022 178.267 176.300 -0.091 0.000 1.151 367 R CA 1.112 57.148 56.100 -0.106 0.000 0.908 367 R CB -1.418 28.824 30.300 -0.097 0.000 0.813 367 R HN 0.265 nan 8.270 nan 0.000 0.440 368 N N 0.822 119.417 118.700 -0.175 0.000 2.503 368 N HA -0.097 4.643 4.740 0.001 0.000 0.189 368 N C 1.335 176.771 175.510 -0.123 0.000 1.048 368 N CA 0.866 53.800 53.050 -0.192 0.000 0.905 368 N CB -0.043 38.075 38.487 -0.615 0.000 0.951 368 N HN 0.201 nan 8.380 nan 0.000 0.446 369 L N -1.133 120.015 121.223 -0.125 0.000 2.650 369 L HA 0.118 4.459 4.340 0.001 0.000 0.207 369 L C 2.030 178.946 176.870 0.077 0.000 1.508 369 L CA -0.149 54.693 54.840 0.004 0.000 2.903 369 L CB -0.810 41.215 42.059 -0.057 0.000 2.706 369 L HN 0.103 nan 8.230 nan 0.000 0.946 370 C N -0.745 118.585 119.300 0.049 0.000 2.388 370 C HA -0.189 4.272 4.460 0.001 0.000 0.295 370 C C 1.083 176.097 174.990 0.040 0.000 1.287 370 C CA -0.707 58.345 59.018 0.057 0.000 1.836 370 C CB -1.930 25.832 27.740 0.036 0.000 1.985 370 C HN 0.550 nan 8.230 nan 0.000 0.528 371 D N 2.737 123.148 120.400 0.019 0.000 2.472 371 D HA 0.089 4.730 4.640 0.001 0.000 0.248 371 D C -0.478 175.842 176.300 0.033 0.000 1.174 371 D CA -1.851 52.154 54.000 0.009 0.000 0.883 371 D CB 0.889 41.686 40.800 -0.005 0.000 1.149 371 D HN 0.244 nan 8.370 nan 0.000 0.488 372 P HA -0.199 nan 4.420 nan 0.000 0.213 372 P C 1.132 178.444 177.300 0.020 0.000 1.170 372 P CA 1.394 64.511 63.100 0.029 0.000 0.898 372 P CB -0.231 31.482 31.700 0.022 0.000 0.787 373 S N -1.460 114.247 115.700 0.012 0.000 2.547 373 S HA -0.134 4.337 4.470 0.001 0.000 0.255 373 S C 1.271 175.880 174.600 0.015 0.000 0.977 373 S CA 0.792 58.998 58.200 0.009 0.000 0.960 373 S CB -0.586 62.618 63.200 0.006 0.000 0.746 373 S HN 0.085 nan 8.310 nan 0.000 0.532 374 R N -0.733 119.784 120.500 0.027 0.000 3.117 374 R HA 0.396 4.737 4.340 0.001 0.000 0.137 374 R C 0.862 177.175 176.300 0.021 0.000 0.996 374 R CA -0.616 55.510 56.100 0.043 0.000 0.604 374 R CB -0.887 29.483 30.300 0.118 0.000 1.038 374 R HN 0.223 nan 8.270 nan 0.000 0.389 375 Y N 1.571 121.919 120.300 0.080 0.000 2.333 375 Y HA -0.074 4.477 4.550 0.001 0.000 0.290 375 Y C 0.443 176.376 175.900 0.054 0.000 1.144 375 Y CA 1.560 59.707 58.100 0.078 0.000 1.228 375 Y CB -0.163 38.366 38.460 0.115 0.000 0.985 375 Y HN 0.558 nan 8.280 nan 0.000 0.542 376 N N 0.520 119.326 118.700 0.177 0.000 2.584 376 N HA -0.228 4.513 4.740 0.001 0.000 0.291 376 N C 0.517 176.106 175.510 0.132 0.000 1.203 376 N CA 0.310 53.432 53.050 0.120 0.000 0.735 376 N CB -0.729 37.805 38.487 0.079 0.000 0.936 376 N HN 0.588 nan 8.380 nan 0.000 0.549 377 I N -1.590 119.060 120.570 0.132 0.000 3.790 377 I HA 0.045 4.215 4.170 0.001 0.000 0.305 377 I C 1.818 178.003 176.117 0.114 0.000 1.253 377 I CA -0.451 60.922 61.300 0.121 0.000 1.355 377 I CB -0.141 37.935 38.000 0.126 0.000 1.137 377 I HN 0.230 nan 8.210 nan 0.000 0.435 378 L N 2.064 123.364 121.223 0.129 0.000 2.255 378 L HA -0.369 3.972 4.340 0.001 0.000 0.236 378 L C 2.561 179.562 176.870 0.218 0.000 1.129 378 L CA 2.657 57.603 54.840 0.177 0.000 0.853 378 L CB -1.444 40.727 42.059 0.187 0.000 0.942 378 L HN 0.535 nan 8.230 nan 0.000 0.451 379 E N -1.002 119.305 120.200 0.179 0.000 2.038 379 E HA -0.199 4.151 4.350 0.001 0.000 0.195 379 E C 1.775 178.368 176.600 -0.012 0.000 1.000 379 E CA 1.756 58.202 56.400 0.077 0.000 0.803 379 E CB -0.088 29.630 29.700 0.030 0.000 0.750 379 E HN 0.593 nan 8.360 nan 0.000 0.448 380 D N -0.318 120.081 120.400 -0.001 0.000 2.077 380 D HA -0.159 4.482 4.640 0.001 0.000 0.193 380 D C 2.145 178.407 176.300 -0.062 0.000 0.989 380 D CA 1.499 55.471 54.000 -0.047 0.000 0.831 380 D CB -0.859 39.928 40.800 -0.023 0.000 0.979 380 D HN 0.084 nan 8.370 nan 0.000 0.449 381 V N 1.446 121.368 119.914 0.013 0.000 2.265 381 V HA -0.382 3.739 4.120 0.001 0.000 0.259 381 V C 2.407 178.521 176.094 0.034 0.000 1.084 381 V CA 2.595 64.949 62.300 0.089 0.000 1.076 381 V CB -0.973 30.942 31.823 0.153 0.000 0.680 381 V HN 0.327 nan 8.190 nan 0.000 0.452 382 A N -1.181 121.656 122.820 0.029 0.000 1.878 382 A HA -0.052 4.269 4.320 0.001 0.000 0.213 382 A C 2.287 179.788 177.584 -0.139 0.000 1.192 382 A CA 1.421 53.464 52.037 0.010 0.000 0.619 382 A CB -0.587 18.495 19.000 0.138 0.000 0.837 382 A HN 0.313 nan 8.150 nan 0.000 0.446 383 V N 0.257 120.061 119.914 -0.185 0.000 2.313 383 V HA -0.435 3.686 4.120 0.001 0.000 0.253 383 V C 2.694 178.609 176.094 -0.299 0.000 1.070 383 V CA 2.289 64.451 62.300 -0.230 0.000 1.057 383 V CB -1.487 30.214 31.823 -0.205 0.000 0.653 383 V HN 0.732 nan 8.190 nan 0.000 0.450 384 C N -0.648 118.405 119.300 -0.412 0.000 2.418 384 C HA -0.250 4.211 4.460 0.001 0.000 0.280 384 C C 2.789 177.317 174.990 -0.770 0.000 1.223 384 C CA 1.584 60.134 59.018 -0.780 0.000 1.736 384 C CB -1.079 25.868 27.740 -1.321 0.000 2.056 384 C HN 0.520 nan 8.230 nan 0.000 0.459 385 M N -0.276 119.013 119.600 -0.519 0.000 2.163 385 M HA -0.142 4.339 4.480 0.001 0.000 0.258 385 M C 0.032 176.245 176.300 -0.145 0.000 1.071 385 M CA 1.952 57.147 55.300 -0.176 0.000 1.093 385 M CB -0.345 32.284 32.600 0.049 0.000 1.285 385 M HN 0.391 nan 8.290 nan 0.000 0.420 386 D N -0.175 120.150 120.400 -0.126 0.000 2.969 386 D HA 0.104 4.744 4.640 0.001 0.000 0.098 386 D C -1.778 174.484 176.300 -0.064 0.000 0.805 386 D CA 0.099 54.031 54.000 -0.113 0.000 1.443 386 D CB -0.810 39.931 40.800 -0.098 0.000 0.559 386 D HN 0.107 nan 8.370 nan 0.000 0.652 387 L N 0.551 121.725 121.223 -0.082 0.000 2.445 387 L HA 0.424 4.764 4.340 0.001 0.000 0.262 387 L C 0.115 176.900 176.870 -0.142 0.000 0.974 387 L CA -0.922 53.900 54.840 -0.029 0.000 0.822 387 L CB 1.912 44.034 42.059 0.106 0.000 1.339 387 L HN -0.134 nan 8.230 nan 0.000 0.409 388 D N 0.792 121.151 120.400 -0.068 0.000 2.357 388 D HA 0.067 4.707 4.640 0.001 0.000 0.265 388 D C 0.712 176.833 176.300 -0.297 0.000 1.334 388 D CA 0.347 54.273 54.000 -0.124 0.000 0.984 388 D CB 0.872 41.669 40.800 -0.006 0.000 1.077 388 D HN 0.495 nan 8.370 nan 0.000 0.514 389 T N 3.310 117.461 114.554 -0.671 0.000 3.129 389 T HA 0.031 4.382 4.350 0.001 0.000 0.251 389 T C 1.835 176.356 174.700 -0.299 0.000 1.117 389 T CA 0.045 61.517 62.100 -1.048 0.000 1.034 389 T CB 0.142 68.157 68.868 -1.421 0.000 0.968 389 T HN 0.343 nan 8.240 nan 0.000 0.526 390 R N 1.023 121.430 120.500 -0.156 0.000 2.152 390 R HA 0.002 4.342 4.340 0.001 0.000 0.232 390 R C 1.212 177.545 176.300 0.055 0.000 1.117 390 R CA 0.855 56.929 56.100 -0.044 0.000 0.981 390 R CB 0.015 30.293 30.300 -0.038 0.000 0.870 390 R HN 0.221 nan 8.270 nan 0.000 0.451 391 T N -1.856 112.782 114.554 0.141 0.000 2.900 391 T HA 0.171 4.522 4.350 0.001 0.000 0.295 391 T C 1.047 175.984 174.700 0.393 0.000 1.044 391 T CA -0.578 61.645 62.100 0.204 0.000 0.995 391 T CB 2.014 70.960 68.868 0.130 0.000 1.072 391 T HN 0.160 nan 8.240 nan 0.000 0.473 392 T N 0.651 115.342 114.554 0.229 0.000 2.894 392 T HA -0.014 4.336 4.350 0.001 0.000 0.258 392 T C 2.203 176.905 174.700 0.004 0.000 1.043 392 T CA 1.339 63.484 62.100 0.075 0.000 1.141 392 T CB -0.903 67.945 68.868 -0.034 0.000 0.873 392 T HN 0.701 nan 8.240 nan 0.000 0.449 393 S N 2.730 118.451 115.700 0.035 0.000 2.392 393 S HA -0.239 4.231 4.470 0.001 0.000 0.232 393 S C 2.249 176.873 174.600 0.039 0.000 1.041 393 S CA 1.510 59.722 58.200 0.020 0.000 1.026 393 S CB -1.337 61.879 63.200 0.027 0.000 0.845 393 S HN 0.669 nan 8.310 nan 0.000 0.465 394 S N 1.673 117.436 115.700 0.105 0.000 2.428 394 S HA -0.132 4.339 4.470 0.001 0.000 0.240 394 S C 1.022 175.702 174.600 0.134 0.000 1.036 394 S CA 1.227 59.521 58.200 0.157 0.000 1.009 394 S CB -0.868 62.501 63.200 0.282 0.000 0.803 394 S HN 0.676 nan 8.310 nan 0.000 0.486 395 L N -0.008 121.223 121.223 0.015 0.000 3.598 395 L HA -0.156 4.184 4.340 0.001 0.000 0.422 395 L C 1.087 177.921 176.870 -0.060 0.000 1.262 395 L CA 0.698 55.482 54.840 -0.093 0.000 0.889 395 L CB -2.161 39.880 42.059 -0.031 0.000 1.857 395 L HN 0.753 nan 8.230 nan 0.000 0.858 396 W N -0.802 120.499 121.300 0.001 0.000 2.494 396 W HA 0.005 4.665 4.660 0.001 0.000 0.286 396 W C 1.656 178.179 176.519 0.006 0.000 1.218 396 W CA 0.665 58.012 57.345 0.002 0.000 1.313 396 W CB -0.691 28.765 29.460 -0.006 0.000 1.105 396 W HN 0.205 nan 8.180 nan 0.000 0.561 397 K N 1.130 121.153 120.400 -0.629 0.000 2.209 397 K HA -0.154 4.167 4.320 0.001 0.000 0.204 397 K C 1.249 177.732 176.600 -0.195 0.000 1.048 397 K CA 2.249 58.250 56.287 -0.476 0.000 0.940 397 K CB -0.137 31.912 32.500 -0.753 0.000 0.729 397 K HN 0.198 nan 8.250 nan 0.000 0.451 398 D N 0.279 120.580 120.400 -0.165 0.000 2.146 398 D HA -0.059 4.582 4.640 0.001 0.000 0.209 398 D C 1.571 177.864 176.300 -0.011 0.000 0.973 398 D CA 0.758 54.708 54.000 -0.082 0.000 0.860 398 D CB 0.013 40.764 40.800 -0.081 0.000 1.015 398 D HN -0.001 nan 8.370 nan 0.000 0.465 399 K N 0.821 121.233 120.400 0.020 0.000 2.160 399 K HA -0.130 4.191 4.320 0.001 0.000 0.206 399 K C 2.093 178.750 176.600 0.095 0.000 1.047 399 K CA 1.169 57.496 56.287 0.067 0.000 0.930 399 K CB -0.172 32.381 32.500 0.089 0.000 0.720 399 K HN 0.114 nan 8.250 nan 0.000 0.450 400 A N 1.655 124.541 122.820 0.110 0.000 1.840 400 A HA -0.055 4.265 4.320 0.001 0.000 0.214 400 A C 2.448 180.098 177.584 0.110 0.000 1.198 400 A CA 1.606 53.727 52.037 0.140 0.000 0.608 400 A CB -0.860 18.252 19.000 0.186 0.000 0.839 400 A HN 0.294 nan 8.150 nan 0.000 0.443 401 A N -0.435 122.421 122.820 0.061 0.000 1.896 401 A HA -0.173 4.148 4.320 0.001 0.000 0.220 401 A C 2.248 179.865 177.584 0.054 0.000 1.206 401 A CA 2.257 54.314 52.037 0.033 0.000 0.647 401 A CB -1.373 17.614 19.000 -0.022 0.000 0.828 401 A HN 0.539 nan 8.150 nan 0.000 0.455 402 V N 0.313 120.262 119.914 0.058 0.000 2.250 402 V HA -0.320 3.801 4.120 0.001 0.000 0.253 402 V C 2.652 178.818 176.094 0.120 0.000 1.065 402 V CA 2.576 64.926 62.300 0.082 0.000 1.039 402 V CB -0.663 31.210 31.823 0.083 0.000 0.647 402 V HN 0.634 nan 8.190 nan 0.000 0.446 403 E N -0.575 119.711 120.200 0.142 0.000 2.107 403 E HA -0.088 4.262 4.350 0.001 0.000 0.191 403 E C 2.077 178.818 176.600 0.235 0.000 0.982 403 E CA 1.212 57.732 56.400 0.201 0.000 0.809 403 E CB -0.229 29.524 29.700 0.089 0.000 0.756 403 E HN 0.645 nan 8.360 nan 0.000 0.459 404 I N 1.134 121.822 120.570 0.198 0.000 2.202 404 I HA -0.236 3.935 4.170 0.001 0.000 0.242 404 I C 2.074 178.246 176.117 0.091 0.000 1.091 404 I CA 1.047 62.465 61.300 0.196 0.000 1.368 404 I CB -0.438 37.661 38.000 0.165 0.000 1.058 404 I HN 0.018 nan 8.210 nan 0.000 0.410 405 N N 0.562 119.297 118.700 0.058 0.000 2.364 405 N HA -0.150 4.591 4.740 0.001 0.000 0.183 405 N C 1.824 177.362 175.510 0.047 0.000 1.022 405 N CA 0.692 53.755 53.050 0.021 0.000 0.883 405 N CB 0.142 38.636 38.487 0.011 0.000 0.965 405 N HN 0.306 nan 8.380 nan 0.000 0.438 406 L N -0.266 121.006 121.223 0.081 0.000 2.189 406 L HA 0.164 4.505 4.340 0.001 0.000 0.199 406 L C 2.100 178.974 176.870 0.006 0.000 1.074 406 L CA 0.519 55.392 54.840 0.055 0.000 0.783 406 L CB -0.362 41.742 42.059 0.074 0.000 0.955 406 L HN 0.038 nan 8.230 nan 0.000 0.460 407 A N -0.589 122.254 122.820 0.038 0.000 2.104 407 A HA -0.214 4.107 4.320 0.001 0.000 0.223 407 A C 2.140 179.662 177.584 -0.103 0.000 1.164 407 A CA 2.075 54.053 52.037 -0.098 0.000 0.659 407 A CB -0.957 17.941 19.000 -0.170 0.000 0.808 407 A HN 0.373 nan 8.150 nan 0.000 0.465 408 V N -0.700 119.197 119.914 -0.029 0.000 2.346 408 V HA -0.160 3.961 4.120 0.001 0.000 0.244 408 V C 2.495 178.625 176.094 0.060 0.000 1.037 408 V CA 1.748 64.053 62.300 0.007 0.000 1.029 408 V CB -0.464 31.319 31.823 -0.066 0.000 0.663 408 V HN 0.597 nan 8.190 nan 0.000 0.454 409 L N -0.479 120.755 121.223 0.018 0.000 2.027 409 L HA -0.181 4.159 4.340 0.001 0.000 0.206 409 L C 2.601 179.514 176.870 0.071 0.000 1.074 409 L CA 2.103 56.963 54.840 0.033 0.000 0.745 409 L CB -0.860 41.206 42.059 0.012 0.000 0.898 409 L HN 0.492 nan 8.230 nan 0.000 0.433 410 H N 0.224 119.265 119.070 -0.048 0.000 2.289 410 H HA -0.192 4.365 4.556 0.001 0.000 0.296 410 H C 2.292 177.591 175.328 -0.048 0.000 1.091 410 H CA 2.132 58.133 56.048 -0.079 0.000 1.274 410 H CB -0.177 29.480 29.762 -0.175 0.000 1.364 410 H HN 0.243 nan 8.280 nan 0.000 0.490 411 S N -0.165 115.385 115.700 -0.251 0.000 2.359 411 S HA -0.203 4.268 4.470 0.001 0.000 0.223 411 S C 2.094 176.593 174.600 -0.167 0.000 1.039 411 S CA 1.453 59.496 58.200 -0.262 0.000 1.042 411 S CB -0.880 62.258 63.200 -0.104 0.000 0.915 411 S HN 0.360 nan 8.310 nan 0.000 0.439 412 F N 2.091 121.952 119.950 -0.148 0.000 2.102 412 F HA -0.120 4.408 4.527 0.001 0.000 0.298 412 F C 2.878 178.618 175.800 -0.101 0.000 1.105 412 F CA 1.540 59.491 58.000 -0.082 0.000 1.239 412 F CB -0.516 38.467 39.000 -0.028 0.000 0.991 412 F HN 0.194 nan 8.300 nan 0.000 0.474 413 Q N -0.309 119.540 119.800 0.081 0.000 2.170 413 Q HA -0.215 4.125 4.340 0.001 0.000 0.203 413 Q C 2.205 178.151 176.000 -0.089 0.000 0.976 413 Q CA 1.538 57.339 55.803 -0.004 0.000 0.858 413 Q CB -0.369 28.366 28.738 -0.004 0.000 0.907 413 Q HN 0.463 nan 8.270 nan 0.000 0.433 414 L N 0.322 121.427 121.223 -0.197 0.000 1.973 414 L HA -0.080 4.261 4.340 0.001 0.000 0.208 414 L C 1.991 178.763 176.870 -0.162 0.000 1.073 414 L CA 1.734 56.438 54.840 -0.227 0.000 0.746 414 L CB -0.413 41.406 42.059 -0.400 0.000 0.891 414 L HN 0.095 nan 8.230 nan 0.000 0.433 415 A N -0.867 121.842 122.820 -0.184 0.000 2.264 415 A HA -0.067 4.254 4.320 0.001 0.000 0.207 415 A C 0.791 178.291 177.584 -0.140 0.000 1.196 415 A CA 0.299 52.233 52.037 -0.171 0.000 0.778 415 A CB -0.796 18.066 19.000 -0.230 0.000 0.779 415 A HN 0.520 nan 8.150 nan 0.000 0.483 416 K N -1.133 119.204 120.400 -0.105 0.000 3.974 416 K HA -0.129 4.192 4.320 0.001 0.000 0.280 416 K C -1.156 175.408 176.600 -0.060 0.000 0.949 416 K CA 0.719 56.965 56.287 -0.068 0.000 0.817 416 K CB -1.540 30.922 32.500 -0.064 0.000 1.535 416 K HN 0.217 nan 8.250 nan 0.000 0.444 417 V N 1.441 121.342 119.914 -0.022 0.000 2.567 417 V HA 0.092 4.213 4.120 0.001 0.000 0.298 417 V C 0.399 176.604 176.094 0.186 0.000 1.047 417 V CA -0.819 61.495 62.300 0.022 0.000 0.880 417 V CB 2.136 33.876 31.823 -0.138 0.000 1.009 417 V HN 0.460 nan 8.190 nan 0.000 0.429 418 T N 5.463 120.053 114.554 0.059 0.000 2.923 418 T HA 0.294 4.645 4.350 0.001 0.000 0.309 418 T C -0.290 174.465 174.700 0.093 0.000 1.059 418 T CA 1.179 63.228 62.100 -0.084 0.000 1.133 418 T CB -0.003 68.611 68.868 -0.422 0.000 1.053 418 T HN 0.599 nan 8.240 nan 0.000 0.530 419 I N 2.872 123.434 120.570 -0.014 0.000 2.739 419 I HA 0.405 4.576 4.170 0.001 0.000 0.287 419 I C -1.685 174.465 176.117 0.056 0.000 1.558 419 I CA -0.400 60.928 61.300 0.047 0.000 1.050 419 I CB 1.543 39.464 38.000 -0.132 0.000 1.432 419 I HN 0.438 nan 8.210 nan 0.000 0.432 420 V N 6.428 126.440 119.914 0.163 0.000 2.531 420 V HA 0.482 4.603 4.120 0.001 0.000 0.301 420 V C -1.051 175.104 176.094 0.100 0.000 1.034 420 V CA -0.431 61.968 62.300 0.166 0.000 0.865 420 V CB 2.106 34.134 31.823 0.342 0.000 0.995 420 V HN 0.853 nan 8.190 nan 0.000 0.424 421 D N 2.982 123.411 120.400 0.049 0.000 2.283 421 D HA 0.173 4.814 4.640 0.001 0.000 0.248 421 D C 1.397 177.671 176.300 -0.044 0.000 1.072 421 D CA -0.237 53.763 54.000 -0.000 0.000 0.929 421 D CB 0.670 41.446 40.800 -0.041 0.000 1.182 421 D HN 0.722 nan 8.370 nan 0.000 0.433 422 H N 1.336 120.350 119.070 -0.094 0.000 2.460 422 H HA -0.216 4.340 4.556 0.001 0.000 0.297 422 H C 0.712 175.934 175.328 -0.177 0.000 1.103 422 H CA 1.560 57.505 56.048 -0.172 0.000 1.292 422 H CB -0.499 29.104 29.762 -0.264 0.000 1.376 422 H HN 0.560 nan 8.280 nan 0.000 0.531 423 H N 1.164 120.045 119.070 -0.316 0.000 2.294 423 H HA 0.153 4.710 4.556 0.001 0.000 0.306 423 H C 2.685 177.990 175.328 -0.039 0.000 1.065 423 H CA 1.139 57.096 56.048 -0.151 0.000 1.343 423 H CB -0.492 29.148 29.762 -0.203 0.000 1.396 423 H HN 0.478 nan 8.280 nan 0.000 0.506 424 A N 1.796 124.671 122.820 0.091 0.000 1.903 424 A HA -0.247 4.073 4.320 0.001 0.000 0.219 424 A C 2.721 180.370 177.584 0.108 0.000 1.191 424 A CA 2.464 54.553 52.037 0.086 0.000 0.638 424 A CB -1.093 17.949 19.000 0.070 0.000 0.823 424 A HN 0.475 nan 8.150 nan 0.000 0.451 425 A N -0.586 122.293 122.820 0.099 0.000 1.865 425 A HA -0.159 4.162 4.320 0.001 0.000 0.217 425 A C 2.463 180.126 177.584 0.132 0.000 1.191 425 A CA 2.957 55.065 52.037 0.118 0.000 0.623 425 A CB -1.546 17.505 19.000 0.086 0.000 0.826 425 A HN 0.782 nan 8.150 nan 0.000 0.444 426 T N -2.083 112.536 114.554 0.108 0.000 2.777 426 T HA -0.088 4.263 4.350 0.001 0.000 0.266 426 T C 1.740 176.559 174.700 0.199 0.000 1.040 426 T CA 1.288 63.469 62.100 0.135 0.000 1.141 426 T CB -0.957 67.966 68.868 0.092 0.000 0.868 426 T HN 0.072 nan 8.240 nan 0.000 0.444 427 V N 3.084 123.096 119.914 0.163 0.000 2.231 427 V HA -0.258 3.862 4.120 0.001 0.000 0.250 427 V C 3.194 179.383 176.094 0.159 0.000 1.058 427 V CA 2.499 64.889 62.300 0.149 0.000 1.022 427 V CB -1.265 30.628 31.823 0.117 0.000 0.640 427 V HN 0.793 nan 8.190 nan 0.000 0.445 428 S N -0.310 115.490 115.700 0.167 0.000 2.383 428 S HA -0.257 4.213 4.470 0.001 0.000 0.229 428 S C 1.914 176.641 174.600 0.211 0.000 1.030 428 S CA 1.840 60.141 58.200 0.168 0.000 1.002 428 S CB -0.833 62.470 63.200 0.172 0.000 0.829 428 S HN 0.534 nan 8.310 nan 0.000 0.467 429 F N 2.650 122.656 119.950 0.093 0.000 2.113 429 F HA 0.056 4.584 4.527 0.001 0.000 0.297 429 F C 2.344 178.224 175.800 0.132 0.000 1.103 429 F CA 1.323 59.382 58.000 0.098 0.000 1.248 429 F CB -0.378 38.648 39.000 0.042 0.000 0.999 429 F HN 0.049 nan 8.300 nan 0.000 0.475 430 M N 0.135 119.816 119.600 0.134 0.000 2.346 430 M HA -0.203 4.278 4.480 0.001 0.000 0.263 430 M C 2.006 178.300 176.300 -0.010 0.000 1.064 430 M CA 1.493 56.819 55.300 0.043 0.000 1.083 430 M CB -1.092 31.583 32.600 0.125 0.000 1.399 430 M HN 0.167 nan 8.290 nan 0.000 0.435 431 K N -0.446 119.968 120.400 0.023 0.000 2.137 431 K HA -0.102 4.218 4.320 0.001 0.000 0.202 431 K C 1.862 178.451 176.600 -0.018 0.000 1.052 431 K CA 1.206 57.503 56.287 0.016 0.000 0.961 431 K CB -0.302 32.230 32.500 0.054 0.000 0.741 431 K HN 0.342 nan 8.250 nan 0.000 0.452 432 H N 0.377 119.368 119.070 -0.131 0.000 2.253 432 H HA -0.075 4.481 4.556 0.001 0.000 0.296 432 H C 1.760 176.914 175.328 -0.291 0.000 1.074 432 H CA 2.335 58.272 56.048 -0.186 0.000 1.263 432 H CB -0.354 29.279 29.762 -0.216 0.000 1.363 432 H HN 0.074 nan 8.280 nan 0.000 0.489 433 L N 0.477 121.448 121.223 -0.420 0.000 2.113 433 L HA -0.324 4.016 4.340 0.001 0.000 0.221 433 L C 2.093 178.831 176.870 -0.220 0.000 1.084 433 L CA 2.529 57.147 54.840 -0.372 0.000 0.787 433 L CB -0.966 40.884 42.059 -0.348 0.000 0.893 433 L HN 0.589 nan 8.230 nan 0.000 0.440 434 D N -0.980 119.321 120.400 -0.165 0.000 2.107 434 D HA -0.159 4.482 4.640 0.001 0.000 0.204 434 D C 1.765 177.997 176.300 -0.113 0.000 0.978 434 D CA 1.115 55.055 54.000 -0.099 0.000 0.852 434 D CB 0.060 40.828 40.800 -0.053 0.000 1.008 434 D HN 0.167 nan 8.370 nan 0.000 0.458 435 N N 0.733 119.359 118.700 -0.124 0.000 2.137 435 N HA -0.159 4.582 4.740 0.001 0.000 0.190 435 N C 1.604 177.027 175.510 -0.144 0.000 1.017 435 N CA 0.842 53.828 53.050 -0.107 0.000 0.859 435 N CB -0.276 38.165 38.487 -0.076 0.000 1.002 435 N HN 0.414 nan 8.380 nan 0.000 0.428 436 E N 0.709 120.748 120.200 -0.268 0.000 2.047 436 E HA -0.189 4.162 4.350 0.001 0.000 0.191 436 E C 1.892 178.402 176.600 -0.151 0.000 0.987 436 E CA 0.705 56.940 56.400 -0.275 0.000 0.799 436 E CB -0.204 29.225 29.700 -0.451 0.000 0.752 436 E HN 0.296 nan 8.360 nan 0.000 0.449 437 Q N 1.522 121.246 119.800 -0.127 0.000 2.173 437 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 437 Q C 1.823 177.792 176.000 -0.053 0.000 0.989 437 Q CA 1.932 57.694 55.803 -0.067 0.000 0.872 437 Q CB -0.069 28.639 28.738 -0.050 0.000 0.909 437 Q HN 0.070 nan 8.270 nan 0.000 0.420 438 K N -0.954 119.412 120.400 -0.057 0.000 2.057 438 K HA -0.014 4.307 4.320 0.001 0.000 0.206 438 K C 1.918 178.496 176.600 -0.036 0.000 1.050 438 K CA 1.233 57.496 56.287 -0.040 0.000 0.935 438 K CB -0.285 32.194 32.500 -0.035 0.000 0.715 438 K HN 0.293 nan 8.250 nan 0.000 0.439 439 A N 1.135 123.931 122.820 -0.039 0.000 1.840 439 A HA -0.082 4.239 4.320 0.001 0.000 0.214 439 A C 1.921 179.490 177.584 -0.026 0.000 1.198 439 A CA 1.228 53.252 52.037 -0.022 0.000 0.608 439 A CB -0.170 18.826 19.000 -0.006 0.000 0.839 439 A HN 0.129 nan 8.150 nan 0.000 0.443 440 R N -2.025 118.450 120.500 -0.041 0.000 2.225 440 R HA 0.259 4.599 4.340 0.001 0.000 0.194 440 R C 0.931 177.216 176.300 -0.025 0.000 0.957 440 R CA 0.735 56.817 56.100 -0.030 0.000 1.042 440 R CB 0.250 30.525 30.300 -0.042 0.000 1.004 440 R HN 0.830 nan 8.270 nan 0.000 0.509 441 G N 0.796 109.577 108.800 -0.032 0.000 2.167 441 G HA2 -0.037 3.924 3.960 0.001 0.000 0.194 441 G HA3 -0.037 3.924 3.960 0.001 0.000 0.194 441 G C 0.266 175.171 174.900 0.010 0.000 1.027 441 G CA -0.005 45.078 45.100 -0.029 0.000 0.717 441 G HN 0.753 nan 8.290 nan 0.000 0.501 442 G N -1.954 106.847 108.800 0.002 0.000 2.293 442 G HA2 0.516 4.477 3.960 0.001 0.000 0.282 442 G HA3 0.516 4.477 3.960 0.001 0.000 0.282 442 G C -0.088 174.816 174.900 0.008 0.000 1.299 442 G CA 0.873 45.992 45.100 0.031 0.000 1.018 442 G HN 2.475 nan 8.290 nan 0.000 0.478 443 C N 1.469 120.798 119.300 0.049 0.000 3.050 443 C HA 0.685 5.145 4.460 0.001 0.000 0.416 443 C C -2.726 172.241 174.990 -0.038 0.000 0.994 443 C CA -0.521 58.487 59.018 -0.017 0.000 1.222 443 C CB 1.128 28.820 27.740 -0.080 0.000 1.612 443 C HN 0.880 nan 8.230 nan 0.000 0.550 444 P HA 0.476 nan 4.420 nan 0.000 0.271 444 P C -0.669 176.530 177.300 -0.170 0.000 1.216 444 P CA 0.368 63.148 63.100 -0.533 0.000 0.776 444 P CB 1.331 32.351 31.700 -1.134 0.000 0.881 445 A N 1.828 124.609 122.820 -0.064 0.000 2.485 445 A HA 0.252 4.573 4.320 0.001 0.000 0.285 445 A C -0.657 176.985 177.584 0.097 0.000 1.045 445 A CA -0.582 51.507 52.037 0.086 0.000 0.792 445 A CB 0.686 19.841 19.000 0.259 0.000 1.307 445 A HN 0.460 nan 8.150 nan 0.000 0.406 446 D N 2.520 122.954 120.400 0.057 0.000 2.346 446 D HA -0.002 4.639 4.640 0.001 0.000 0.267 446 D C 0.992 177.446 176.300 0.258 0.000 1.320 446 D CA 0.045 54.125 54.000 0.133 0.000 0.951 446 D CB 0.185 40.986 40.800 0.001 0.000 1.079 446 D HN 0.672 nan 8.370 nan 0.000 0.509 447 W N 4.249 125.618 121.300 0.114 0.000 2.333 447 W HA -0.259 4.402 4.660 0.001 0.000 0.316 447 W C 2.014 178.596 176.519 0.105 0.000 1.215 447 W CA 1.820 59.220 57.345 0.091 0.000 1.278 447 W CB -0.044 29.444 29.460 0.047 0.000 1.154 447 W HN 0.544 nan 8.180 nan 0.000 0.486 448 A N -1.316 121.885 122.820 0.635 0.000 2.234 448 A HA -0.154 4.167 4.320 0.001 0.000 0.216 448 A C 1.100 178.755 177.584 0.119 0.000 1.167 448 A CA 1.496 53.811 52.037 0.463 0.000 0.698 448 A CB -1.024 18.209 19.000 0.388 0.000 0.779 448 A HN 0.599 nan 8.150 nan 0.000 0.475 449 W N -1.623 119.653 121.300 -0.039 0.000 2.968 449 W HA 0.237 4.898 4.660 0.001 0.000 0.253 449 W C 1.728 178.124 176.519 -0.205 0.000 1.150 449 W CA -0.293 56.998 57.345 -0.091 0.000 1.463 449 W CB -0.042 29.393 29.460 -0.041 0.000 0.906 449 W HN 0.061 nan 8.180 nan 0.000 0.650 450 I N 0.717 121.243 120.570 -0.073 0.000 2.099 450 I HA -0.165 4.005 4.170 0.001 0.000 0.239 450 I C 0.907 176.823 176.117 -0.334 0.000 1.066 450 I CA 1.035 62.152 61.300 -0.305 0.000 1.324 450 I CB -1.834 35.911 38.000 -0.424 0.000 1.037 450 I HN -0.409 nan 8.210 nan 0.000 0.401 451 V N 3.963 123.581 119.914 -0.493 0.000 2.583 451 V HA -0.065 4.056 4.120 0.001 0.000 0.302 451 V C -1.822 174.113 176.094 -0.265 0.000 1.033 451 V CA -0.641 61.392 62.300 -0.444 0.000 1.194 451 V CB -0.935 30.465 31.823 -0.705 0.000 0.879 451 V HN 0.191 nan 8.190 nan 0.000 0.482 452 P HA 0.051 nan 4.420 nan 0.000 0.267 452 P C -1.862 175.311 177.300 -0.212 0.000 1.195 452 P CA -0.789 62.190 63.100 -0.203 0.000 0.773 452 P CB -0.038 31.528 31.700 -0.224 0.000 0.837 453 P HA -0.081 nan 4.420 nan 0.000 0.221 453 P C 0.124 177.303 177.300 -0.201 0.000 1.145 453 P CA 1.422 64.397 63.100 -0.209 0.000 0.795 453 P CB -0.144 31.433 31.700 -0.206 0.000 0.775 454 I N -7.745 112.668 120.570 -0.263 0.000 2.934 454 I HA 0.473 4.644 4.170 0.001 0.000 0.306 454 I C 0.236 176.214 176.117 -0.232 0.000 1.110 454 I CA -1.379 59.781 61.300 -0.232 0.000 1.019 454 I CB 1.315 39.173 38.000 -0.236 0.000 1.227 454 I HN -0.304 nan 8.210 nan 0.000 0.434 455 S N 0.738 116.352 115.700 -0.144 0.000 3.587 455 S HA -0.203 4.268 4.470 0.001 0.000 0.337 455 S C 1.339 175.867 174.600 -0.120 0.000 1.119 455 S CA 0.864 59.008 58.200 -0.093 0.000 0.976 455 S CB -2.361 60.840 63.200 0.002 0.000 0.922 455 S HN 1.540 nan 8.310 nan 0.000 0.503 456 G N 2.572 111.284 108.800 -0.146 0.000 2.764 456 G HA2 -0.384 3.576 3.960 0.001 0.000 0.219 456 G HA3 -0.384 3.576 3.960 0.001 0.000 0.219 456 G C 1.465 176.055 174.900 -0.517 0.000 1.259 456 G CA 1.912 46.925 45.100 -0.146 0.000 0.793 456 G HN 1.310 nan 8.290 nan 0.000 0.633 457 S N -0.261 114.661 115.700 -1.297 0.000 2.461 457 S HA -0.110 4.361 4.470 0.001 0.000 0.249 457 S C 2.008 176.410 174.600 -0.330 0.000 1.012 457 S CA 1.571 58.902 58.200 -1.447 0.000 0.982 457 S CB -0.212 62.440 63.200 -0.913 0.000 0.764 457 S HN 0.152 nan 8.310 nan 0.000 0.506 458 L N 1.715 122.841 121.223 -0.162 0.000 2.607 458 L HA 0.304 4.645 4.340 0.001 0.000 0.228 458 L C 0.876 177.852 176.870 0.176 0.000 1.123 458 L CA 0.412 55.297 54.840 0.074 0.000 0.890 458 L CB -0.009 42.128 42.059 0.131 0.000 1.103 458 L HN 0.413 nan 8.230 nan 0.000 0.468 459 T N -4.642 109.972 114.554 0.100 0.000 2.885 459 T HA 0.399 4.750 4.350 0.001 0.000 0.285 459 T C -1.920 172.907 174.700 0.212 0.000 1.019 459 T CA -1.956 60.237 62.100 0.156 0.000 1.010 459 T CB 1.898 70.818 68.868 0.087 0.000 1.022 459 T HN -0.246 nan 8.240 nan 0.000 0.466 460 P HA -0.168 nan 4.420 nan 0.000 0.216 460 P C 1.912 179.385 177.300 0.288 0.000 1.150 460 P CA 1.364 64.654 63.100 0.317 0.000 0.843 460 P CB -0.369 31.471 31.700 0.232 0.000 0.787 461 V N -2.757 117.269 119.914 0.188 0.000 2.287 461 V HA -0.254 3.866 4.120 0.001 0.000 0.248 461 V C 2.420 178.563 176.094 0.081 0.000 1.053 461 V CA 1.740 64.111 62.300 0.118 0.000 1.027 461 V CB -2.409 29.407 31.823 -0.011 0.000 0.646 461 V HN -0.099 nan 8.190 nan 0.000 0.447 462 F N 2.082 121.934 119.950 -0.163 0.000 2.141 462 F HA -0.268 4.260 4.527 0.001 0.000 0.300 462 F C 2.326 178.180 175.800 0.090 0.000 1.079 462 F CA 2.537 60.471 58.000 -0.110 0.000 1.264 462 F CB -0.328 38.461 39.000 -0.351 0.000 1.011 462 F HN 0.365 nan 8.300 nan 0.000 0.487 463 H N -1.258 118.124 119.070 0.521 0.000 2.520 463 H HA 0.188 4.744 4.556 0.001 0.000 0.284 463 H C 0.107 175.681 175.328 0.410 0.000 1.037 463 H CA 0.149 56.461 56.048 0.439 0.000 1.168 463 H CB -0.122 29.895 29.762 0.425 0.000 1.497 463 H HN 0.288 nan 8.280 nan 0.000 0.547 464 Q N 1.941 122.025 119.800 0.473 0.000 2.413 464 Q HA 0.171 4.511 4.340 0.001 0.000 0.258 464 Q C -0.650 175.621 176.000 0.450 0.000 1.037 464 Q CA -0.511 55.535 55.803 0.406 0.000 0.764 464 Q CB 0.730 29.657 28.738 0.315 0.000 1.217 464 Q HN 0.188 nan 8.270 nan 0.000 0.490 465 E N 3.599 124.010 120.200 0.353 0.000 2.604 465 E HA -0.022 4.329 4.350 0.001 0.000 0.267 465 E C -0.481 176.291 176.600 0.287 0.000 0.970 465 E CA 0.953 57.503 56.400 0.250 0.000 0.956 465 E CB 0.420 30.231 29.700 0.184 0.000 0.939 465 E HN 0.601 nan 8.360 nan 0.000 0.465 466 M N 1.104 120.889 119.600 0.310 0.000 2.531 466 M HA 0.417 4.897 4.480 0.001 0.000 0.286 466 M C -1.092 175.339 176.300 0.219 0.000 1.232 466 M CA -1.080 54.385 55.300 0.274 0.000 0.877 466 M CB 2.035 34.842 32.600 0.344 0.000 1.726 466 M HN 0.062 nan 8.290 nan 0.000 0.463 467 V N 1.981 122.017 119.914 0.204 0.000 2.427 467 V HA 0.475 4.595 4.120 0.001 0.000 0.286 467 V C -0.657 175.528 176.094 0.151 0.000 1.034 467 V CA -0.561 61.880 62.300 0.234 0.000 0.893 467 V CB 1.531 33.554 31.823 0.332 0.000 0.982 467 V HN 0.883 nan 8.190 nan 0.000 0.452 468 N N 4.246 123.021 118.700 0.124 0.000 2.372 468 N HA 0.613 5.353 4.740 0.001 0.000 0.285 468 N C -1.261 174.280 175.510 0.051 0.000 1.008 468 N CA -0.527 52.493 53.050 -0.050 0.000 0.880 468 N CB 1.413 39.904 38.487 0.007 0.000 1.239 468 N HN 0.614 nan 8.380 nan 0.000 0.484 469 Y N 0.593 120.912 120.300 0.031 0.000 2.581 469 Y HA 0.568 5.119 4.550 0.001 0.000 0.337 469 Y C -0.779 175.122 175.900 0.001 0.000 1.108 469 Y CA -1.341 56.769 58.100 0.018 0.000 1.033 469 Y CB 0.718 39.194 38.460 0.026 0.000 1.318 469 Y HN 0.242 nan 8.280 nan 0.000 0.459 470 I N 3.311 123.960 120.570 0.133 0.000 2.416 470 I HA 0.254 4.425 4.170 0.001 0.000 0.288 470 I C -0.083 176.088 176.117 0.090 0.000 1.051 470 I CA 0.200 61.526 61.300 0.043 0.000 1.375 470 I CB 0.623 38.634 38.000 0.018 0.000 1.407 470 I HN 0.657 nan 8.210 nan 0.000 0.516 471 L N 3.909 125.150 121.223 0.029 0.000 2.727 471 L HA 0.656 4.996 4.340 0.001 0.000 0.210 471 L C 0.054 176.925 176.870 0.002 0.000 1.934 471 L CA -0.464 54.406 54.840 0.050 0.000 2.874 471 L CB 1.221 43.316 42.059 0.061 0.000 2.806 471 L HN 0.653 nan 8.230 nan 0.000 0.676 472 S N -1.378 114.311 115.700 -0.017 0.000 2.816 472 S HA 0.172 4.643 4.470 0.001 0.000 0.282 472 S C -2.866 171.734 174.600 0.001 0.000 0.867 472 S CA -0.947 57.233 58.200 -0.033 0.000 0.886 472 S CB 0.770 63.970 63.200 0.001 0.000 1.115 472 S HN 0.064 nan 8.310 nan 0.000 0.485 473 P HA 0.453 nan 4.420 nan 0.000 0.266 473 P C -1.246 175.912 177.300 -0.236 0.000 1.195 473 P CA 0.011 63.015 63.100 -0.160 0.000 0.768 473 P CB 0.502 32.063 31.700 -0.232 0.000 0.838 474 A N 2.759 125.430 122.820 -0.249 0.000 2.454 474 A HA 0.700 5.021 4.320 0.001 0.000 0.302 474 A C -1.196 176.213 177.584 -0.292 0.000 1.079 474 A CA -0.517 51.364 52.037 -0.261 0.000 0.731 474 A CB 0.757 19.674 19.000 -0.138 0.000 1.299 474 A HN 0.297 nan 8.150 nan 0.000 0.413 475 F N 0.960 120.838 119.950 -0.120 0.000 2.410 475 F HA 0.650 5.177 4.527 0.001 0.000 0.348 475 F C 0.888 176.581 175.800 -0.178 0.000 1.106 475 F CA 0.354 58.289 58.000 -0.108 0.000 1.163 475 F CB 1.243 40.181 39.000 -0.104 0.000 1.129 475 F HN 0.713 nan 8.300 nan 0.000 0.516 476 R N 1.902 122.433 120.500 0.051 0.000 2.867 476 R HA 0.555 4.895 4.340 0.001 0.000 0.268 476 R C -1.537 174.694 176.300 -0.115 0.000 1.014 476 R CA -0.692 55.321 56.100 -0.145 0.000 0.946 476 R CB 1.245 31.514 30.300 -0.052 0.000 1.208 476 R HN 0.465 nan 8.270 nan 0.000 0.477 477 Y N 0.517 120.839 120.300 0.036 0.000 2.334 477 Y HA 0.329 4.879 4.550 0.001 0.000 0.325 477 Y C 0.173 176.067 175.900 -0.009 0.000 1.308 477 Y CA -0.405 57.700 58.100 0.009 0.000 1.389 477 Y CB 0.963 39.414 38.460 -0.014 0.000 1.328 477 Y HN 0.560 nan 8.280 nan 0.000 0.532 478 Q N -0.092 119.798 119.800 0.150 0.000 2.565 478 Q HA 0.572 4.913 4.340 0.001 0.000 0.294 478 Q C -2.989 172.971 176.000 -0.066 0.000 1.005 478 Q CA -2.392 53.429 55.803 0.030 0.000 0.771 478 Q CB 1.358 30.102 28.738 0.011 0.000 1.486 478 Q HN 0.329 nan 8.270 nan 0.000 0.422 479 P HA 0.027 nan 4.420 nan 0.000 0.266 479 P C -0.809 176.249 177.300 -0.403 0.000 1.195 479 P CA 0.034 62.988 63.100 -0.244 0.000 0.768 479 P CB 0.377 31.941 31.700 -0.227 0.000 0.838 480 D N 4.283 124.319 120.400 -0.608 0.000 2.472 480 D HA -0.018 4.622 4.640 0.001 0.000 0.248 480 D C -1.190 174.232 176.300 -1.463 0.000 1.174 480 D CA -0.723 52.601 54.000 -1.127 0.000 0.883 480 D CB 0.399 40.359 40.800 -1.401 0.000 1.149 480 D HN 0.208 nan 8.370 nan 0.000 0.488 481 P HA -0.172 nan 4.420 nan 0.000 0.220 481 P C -0.086 176.902 177.300 -0.521 0.000 1.149 481 P CA 1.349 64.016 63.100 -0.721 0.000 0.829 481 P CB 0.063 31.166 31.700 -0.995 0.000 0.772 482 W N 0.000 120.990 121.300 -0.517 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.159 57.345 -0.310 0.000 1.226 482 W CB 0.000 29.253 29.460 -0.345 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535