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 1m9k_1_A DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ 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 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.380 176.600 -0.366 0.000 0.988 67 K CA 0.000 56.090 56.287 -0.329 0.000 0.838 67 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 68 F N 3.033 122.992 119.950 0.016 0.000 2.499 68 F HA 0.481 5.009 4.527 0.002 0.000 0.333 68 F C -2.143 173.741 175.800 0.140 0.000 1.138 68 F CA -2.234 55.798 58.000 0.054 0.000 0.945 68 F CB 1.932 40.958 39.000 0.044 0.000 1.181 68 F HN -0.041 nan 8.300 nan 0.000 0.435 69 P HA 0.043 nan 4.420 nan 0.000 0.264 69 P C -0.768 176.641 177.300 0.182 0.000 1.193 69 P CA -0.149 63.064 63.100 0.189 0.000 0.763 69 P CB 0.589 32.367 31.700 0.129 0.000 0.810 70 R N 3.170 123.728 120.500 0.097 0.000 2.207 70 R HA 0.427 4.768 4.340 0.002 0.000 0.334 70 R C -0.756 175.469 176.300 -0.126 0.000 1.013 70 R CA -0.675 55.338 56.100 -0.146 0.000 0.858 70 R CB 0.406 30.646 30.300 -0.100 0.000 1.094 70 R HN 0.350 nan 8.270 nan 0.000 0.457 71 V N 1.282 121.091 119.914 -0.176 0.000 2.555 71 V HA 0.578 4.699 4.120 0.002 0.000 0.302 71 V C -0.671 175.325 176.094 -0.164 0.000 1.038 71 V CA -1.012 61.232 62.300 -0.095 0.000 0.887 71 V CB 1.642 33.459 31.823 -0.011 0.000 0.991 71 V HN 0.740 nan 8.190 nan 0.000 0.434 72 K N 3.375 123.671 120.400 -0.173 0.000 2.207 72 K HA 0.428 4.749 4.320 0.002 0.000 0.255 72 K C -0.680 175.757 176.600 -0.272 0.000 0.941 72 K CA -0.698 55.386 56.287 -0.340 0.000 0.825 72 K CB 1.615 33.715 32.500 -0.667 0.000 1.119 72 K HN 0.928 nan 8.250 nan 0.000 0.430 73 N N 3.740 122.301 118.700 -0.232 0.000 2.422 73 N HA 0.081 4.822 4.740 0.002 0.000 0.266 73 N C -0.204 175.233 175.510 -0.122 0.000 1.007 73 N CA -0.284 52.742 53.050 -0.040 0.000 0.941 73 N CB 0.529 39.026 38.487 0.017 0.000 1.115 73 N HN 0.675 nan 8.380 nan 0.000 0.492 74 W N 2.091 123.472 121.300 0.136 0.000 2.678 74 W HA 0.115 4.776 4.660 0.002 0.000 0.256 74 W C 2.082 178.646 176.519 0.076 0.000 1.280 74 W CA -0.108 57.308 57.345 0.118 0.000 1.345 74 W CB 0.332 29.891 29.460 0.166 0.000 1.118 74 W HN 0.670 nan 8.180 nan 0.000 0.629 75 E N -0.087 120.252 120.200 0.231 0.000 2.170 75 E HA -0.113 4.238 4.350 0.002 0.000 0.191 75 E C 1.555 178.182 176.600 0.046 0.000 0.981 75 E CA 1.126 57.566 56.400 0.067 0.000 0.830 75 E CB 0.173 29.883 29.700 0.017 0.000 0.775 75 E HN 0.122 nan 8.360 nan 0.000 0.470 76 V N -1.025 118.911 119.914 0.037 0.000 3.307 76 V HA 0.251 4.372 4.120 0.002 0.000 0.244 76 V C 1.441 177.513 176.094 -0.036 0.000 1.196 76 V CA 0.748 63.048 62.300 0.001 0.000 1.132 76 V CB 0.929 32.751 31.823 -0.001 0.000 0.875 76 V HN 0.492 nan 8.190 nan 0.000 0.468 77 G N 1.432 110.178 108.800 -0.089 0.000 2.175 77 G HA2 -0.248 3.713 3.960 0.002 0.000 0.244 77 G HA3 -0.248 3.713 3.960 0.002 0.000 0.244 77 G C 0.407 175.197 174.900 -0.183 0.000 0.982 77 G CA 0.362 45.361 45.100 -0.168 0.000 0.641 77 G HN 0.807 nan 8.290 nan 0.000 0.527 78 S N -0.398 115.217 115.700 -0.141 0.000 2.592 78 S HA 0.758 5.229 4.470 0.002 0.000 0.271 78 S C -0.119 174.372 174.600 -0.182 0.000 1.326 78 S CA -0.271 57.851 58.200 -0.129 0.000 1.024 78 S CB 2.195 65.346 63.200 -0.082 0.000 0.921 78 S HN 0.584 nan 8.310 nan 0.000 0.527 79 I N 1.364 121.826 120.570 -0.180 0.000 2.689 79 I HA 0.620 4.791 4.170 0.002 0.000 0.299 79 I C 0.199 176.167 176.117 -0.247 0.000 1.059 79 I CA -0.012 61.139 61.300 -0.248 0.000 1.055 79 I CB 2.607 40.432 38.000 -0.293 0.000 1.243 79 I HN 1.069 nan 8.210 nan 0.000 0.425 80 T N 0.645 115.013 114.554 -0.310 0.000 2.864 80 T HA 0.681 5.032 4.350 0.002 0.000 0.299 80 T C -1.309 173.145 174.700 -0.410 0.000 1.166 80 T CA -0.814 61.134 62.100 -0.253 0.000 1.007 80 T CB 1.223 70.022 68.868 -0.115 0.000 1.219 80 T HN 0.213 nan 8.240 nan 0.000 0.506 81 Y N 0.150 120.415 120.300 -0.058 0.000 2.364 81 Y HA 0.450 5.001 4.550 0.002 0.000 0.340 81 Y C 0.215 176.057 175.900 -0.097 0.000 0.975 81 Y CA -0.932 57.134 58.100 -0.057 0.000 1.089 81 Y CB 1.632 40.039 38.460 -0.088 0.000 1.192 81 Y HN 0.688 nan 8.280 nan 0.000 0.454 82 D N 2.534 122.985 120.400 0.085 0.000 2.494 82 D HA 0.031 4.672 4.640 0.002 0.000 0.217 82 D C 0.980 177.263 176.300 -0.029 0.000 1.153 82 D CA 0.153 54.175 54.000 0.037 0.000 0.954 82 D CB 0.785 41.645 40.800 0.101 0.000 1.034 82 D HN 0.836 nan 8.370 nan 0.000 0.518 83 T N 0.473 114.904 114.554 -0.206 0.000 3.023 83 T HA -0.155 4.196 4.350 0.002 0.000 0.266 83 T C 1.959 176.579 174.700 -0.133 0.000 1.093 83 T CA 0.077 61.930 62.100 -0.412 0.000 1.129 83 T CB 0.004 68.404 68.868 -0.779 0.000 0.899 83 T HN 0.258 nan 8.240 nan 0.000 0.491 84 L N 2.920 124.083 121.223 -0.100 0.000 2.127 84 L HA -0.053 4.288 4.340 0.002 0.000 0.211 84 L C 2.639 179.374 176.870 -0.225 0.000 1.089 84 L CA 2.021 56.827 54.840 -0.057 0.000 0.757 84 L CB -1.031 41.066 42.059 0.064 0.000 0.899 84 L HN 0.527 nan 8.230 nan 0.000 0.434 85 S N -0.593 114.793 115.700 -0.522 0.000 2.400 85 S HA -0.182 4.289 4.470 0.002 0.000 0.232 85 S C 2.087 176.437 174.600 -0.417 0.000 1.025 85 S CA 0.875 58.431 58.200 -1.073 0.000 0.993 85 S CB -1.070 61.630 63.200 -0.833 0.000 0.808 85 S HN 0.519 nan 8.310 nan 0.000 0.478 86 A N 0.701 123.452 122.820 -0.114 0.000 2.125 86 A HA 0.005 4.326 4.320 0.002 0.000 0.219 86 A C 2.132 179.708 177.584 -0.013 0.000 1.156 86 A CA 1.332 53.367 52.037 -0.002 0.000 0.671 86 A CB -0.640 18.456 19.000 0.161 0.000 0.794 86 A HN 0.592 nan 8.150 nan 0.000 0.459 87 Q N -0.656 119.121 119.800 -0.038 0.000 2.425 87 Q HA 0.385 4.726 4.340 0.002 0.000 0.204 87 Q C 0.761 176.787 176.000 0.042 0.000 0.933 87 Q CA 0.363 56.173 55.803 0.012 0.000 0.939 87 Q CB -0.144 28.608 28.738 0.024 0.000 1.044 87 Q HN 0.600 nan 8.270 nan 0.000 0.513 88 A N 0.816 123.643 122.820 0.012 0.000 2.573 88 A HA -0.138 4.183 4.320 0.002 0.000 0.250 88 A C 0.410 178.088 177.584 0.157 0.000 1.049 88 A CA 0.365 52.484 52.037 0.138 0.000 0.767 88 A CB 0.202 19.277 19.000 0.124 0.000 0.965 88 A HN 0.480 nan 8.150 nan 0.000 0.514 89 Q N 0.759 120.698 119.800 0.233 0.000 2.402 89 Q HA 0.054 4.395 4.340 0.002 0.000 0.206 89 Q C 0.892 177.020 176.000 0.213 0.000 0.919 89 Q CA 0.809 56.745 55.803 0.220 0.000 0.923 89 Q CB 0.323 29.206 28.738 0.241 0.000 1.048 89 Q HN 0.885 nan 8.270 nan 0.000 0.515 90 Q N -0.039 119.922 119.800 0.269 0.000 2.484 90 Q HA 0.214 4.555 4.340 0.002 0.000 0.285 90 Q C -1.501 174.522 176.000 0.038 0.000 1.097 90 Q CA -0.843 54.978 55.803 0.030 0.000 0.802 90 Q CB 1.778 30.264 28.738 -0.420 0.000 1.444 90 Q HN -0.067 nan 8.270 nan 0.000 0.429 91 D N 0.733 121.112 120.400 -0.036 0.000 2.210 91 D HA 0.391 5.032 4.640 0.002 0.000 0.249 91 D C -0.176 176.122 176.300 -0.003 0.000 1.078 91 D CA 0.101 54.101 54.000 0.001 0.000 0.875 91 D CB 1.559 42.354 40.800 -0.008 0.000 1.175 91 D HN 0.655 nan 8.370 nan 0.000 0.440 92 G N 1.052 109.879 108.800 0.046 0.000 2.532 92 G HA2 0.379 4.340 3.960 0.002 0.000 0.291 92 G HA3 0.379 4.340 3.960 0.002 0.000 0.291 92 G C -1.446 173.477 174.900 0.038 0.000 1.349 92 G CA -0.684 44.448 45.100 0.054 0.000 1.038 92 G HN 0.366 nan 8.290 nan 0.000 0.518 93 P HA 0.191 nan 4.420 nan 0.000 0.261 93 P C 0.152 177.475 177.300 0.039 0.000 1.268 93 P CA -0.136 62.988 63.100 0.039 0.000 0.833 93 P CB 0.155 31.884 31.700 0.048 0.000 1.231 94 C N 0.993 120.320 119.300 0.044 0.000 2.520 94 C HA 0.600 5.061 4.460 0.002 0.000 0.376 94 C C 1.065 176.074 174.990 0.032 0.000 1.268 94 C CA 0.138 59.179 59.018 0.040 0.000 2.414 94 C CB 0.859 28.627 27.740 0.047 0.000 2.521 94 C HN 0.397 nan 8.230 nan 0.000 0.618 95 T N -1.388 113.182 114.554 0.026 0.000 2.841 95 T HA 0.435 4.786 4.350 0.002 0.000 0.296 95 T C -2.489 172.222 174.700 0.018 0.000 1.166 95 T CA -1.129 60.983 62.100 0.020 0.000 1.007 95 T CB 1.321 70.199 68.868 0.016 0.000 1.253 95 T HN 0.270 nan 8.240 nan 0.000 0.511 96 P HA 0.077 nan 4.420 nan 0.000 0.222 96 P C 1.505 178.811 177.300 0.010 0.000 1.147 96 P CA 0.390 63.497 63.100 0.012 0.000 0.790 96 P CB 0.177 31.882 31.700 0.009 0.000 0.780 97 R N -0.290 120.216 120.500 0.010 0.000 2.119 97 R HA 0.096 4.437 4.340 0.002 0.000 0.222 97 R C 1.051 177.357 176.300 0.009 0.000 1.088 97 R CA 0.919 57.024 56.100 0.008 0.000 0.984 97 R CB -0.258 30.047 30.300 0.008 0.000 0.884 97 R HN 0.282 nan 8.270 nan 0.000 0.447 98 R N -0.760 119.747 120.500 0.012 0.000 2.594 98 R HA 0.152 4.493 4.340 0.002 0.000 0.265 98 R C -1.434 174.877 176.300 0.018 0.000 1.070 98 R CA -0.648 55.460 56.100 0.013 0.000 0.909 98 R CB 0.067 30.375 30.300 0.014 0.000 1.243 98 R HN -0.014 nan 8.270 nan 0.000 0.455 99 C N 4.091 123.402 119.300 0.018 0.000 2.330 99 C HA 0.580 5.041 4.460 0.002 0.000 0.344 99 C C 0.768 175.777 174.990 0.031 0.000 1.273 99 C CA -0.661 58.372 59.018 0.024 0.000 1.879 99 C CB -0.682 27.069 27.740 0.018 0.000 2.376 99 C HN 0.776 nan 8.230 nan 0.000 0.534 100 L N 5.816 127.063 121.223 0.041 0.000 3.110 100 L HA 0.285 4.626 4.340 0.002 0.000 0.266 100 L C 2.025 178.933 176.870 0.063 0.000 1.257 100 L CA 0.199 55.068 54.840 0.049 0.000 1.038 100 L CB -0.103 41.985 42.059 0.048 0.000 1.395 100 L HN 1.033 nan 8.230 nan 0.000 0.566 101 G N 0.438 109.277 108.800 0.065 0.000 2.462 101 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 101 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 101 G C 1.608 176.577 174.900 0.116 0.000 1.121 101 G CA 1.210 46.360 45.100 0.084 0.000 0.758 101 G HN 0.518 nan 8.290 nan 0.000 0.559 102 S N -0.166 115.600 115.700 0.110 0.000 2.603 102 S HA 0.286 4.757 4.470 0.002 0.000 0.220 102 S C 0.936 175.621 174.600 0.141 0.000 0.967 102 S CA -0.426 57.858 58.200 0.141 0.000 0.920 102 S CB -0.195 63.068 63.200 0.105 0.000 0.773 102 S HN 0.161 nan 8.310 nan 0.000 0.529 103 L N 2.188 123.478 121.223 0.111 0.000 2.410 103 L HA 0.197 4.538 4.340 0.002 0.000 0.273 103 L C 1.512 178.437 176.870 0.091 0.000 1.152 103 L CA -0.428 54.471 54.840 0.098 0.000 0.855 103 L CB 0.811 42.922 42.059 0.088 0.000 1.129 103 L HN 0.057 nan 8.230 nan 0.000 0.463 104 V N 3.587 123.527 119.914 0.044 0.000 2.295 104 V HA -0.193 3.928 4.120 0.002 0.000 0.246 104 V C 0.777 176.652 176.094 -0.365 0.000 1.049 104 V CA 1.679 63.903 62.300 -0.125 0.000 1.024 104 V CB -0.420 31.226 31.823 -0.295 0.000 0.648 104 V HN 0.474 nan 8.190 nan 0.000 0.447 121 E N 0.555 120.765 120.200 0.018 0.000 2.216 121 E HA -0.106 4.245 4.350 0.002 0.000 0.192 121 E C 1.977 178.590 176.600 0.022 0.000 0.988 121 E CA 1.879 58.288 56.400 0.015 0.000 0.834 121 E CB -0.382 29.324 29.700 0.011 0.000 0.772 121 E HN 0.431 nan 8.360 nan 0.000 0.479 122 Q N -0.373 119.442 119.800 0.025 0.000 2.049 122 Q HA -0.003 4.338 4.340 0.002 0.000 0.198 122 Q C 2.112 178.140 176.000 0.047 0.000 0.971 122 Q CA 1.499 57.321 55.803 0.032 0.000 0.833 122 Q CB -0.402 28.351 28.738 0.025 0.000 0.896 122 Q HN 0.511 nan 8.270 nan 0.000 0.434 123 L N -0.240 121.014 121.223 0.051 0.000 2.042 123 L HA -0.122 4.219 4.340 0.002 0.000 0.210 123 L C 1.972 178.888 176.870 0.076 0.000 1.076 123 L CA 1.615 56.503 54.840 0.080 0.000 0.749 123 L CB -0.895 41.217 42.059 0.088 0.000 0.893 123 L HN 0.386 nan 8.230 nan 0.000 0.432 124 L N -0.534 120.712 121.223 0.038 0.000 2.046 124 L HA -0.174 4.167 4.340 0.002 0.000 0.208 124 L C 2.818 179.700 176.870 0.020 0.000 1.077 124 L CA 2.025 56.867 54.840 0.003 0.000 0.747 124 L CB -0.828 41.227 42.059 -0.007 0.000 0.896 124 L HN 0.621 nan 8.230 nan 0.000 0.432 125 S N -1.904 113.819 115.700 0.038 0.000 2.402 125 S HA -0.220 4.251 4.470 0.002 0.000 0.229 125 S C 1.835 176.486 174.600 0.085 0.000 1.021 125 S CA 0.984 59.214 58.200 0.051 0.000 0.974 125 S CB -0.523 62.705 63.200 0.046 0.000 0.800 125 S HN 0.588 nan 8.310 nan 0.000 0.484 126 Q N 1.163 121.024 119.800 0.102 0.000 2.083 126 Q HA 0.132 4.473 4.340 0.002 0.000 0.198 126 Q C 2.632 178.753 176.000 0.201 0.000 0.969 126 Q CA 1.226 57.117 55.803 0.148 0.000 0.838 126 Q CB -0.498 28.325 28.738 0.142 0.000 0.900 126 Q HN 0.745 nan 8.270 nan 0.000 0.436 127 A N 1.457 124.373 122.820 0.160 0.000 1.877 127 A HA -0.196 4.125 4.320 0.002 0.000 0.216 127 A C 2.032 179.710 177.584 0.158 0.000 1.186 127 A CA 1.266 53.394 52.037 0.152 0.000 0.620 127 A CB -0.383 18.495 19.000 -0.203 0.000 0.822 127 A HN 0.188 nan 8.150 nan 0.000 0.443 128 R N -0.654 119.896 120.500 0.083 0.000 2.073 128 R HA -0.169 4.172 4.340 0.002 0.000 0.234 128 R C 2.069 178.457 176.300 0.148 0.000 1.134 128 R CA 1.688 57.842 56.100 0.089 0.000 0.952 128 R CB -0.516 29.812 30.300 0.046 0.000 0.850 128 R HN 0.724 nan 8.270 nan 0.000 0.433 129 D N 0.081 120.576 120.400 0.159 0.000 2.104 129 D HA -0.223 4.418 4.640 0.002 0.000 0.194 129 D C 1.671 178.096 176.300 0.209 0.000 0.994 129 D CA 1.144 55.245 54.000 0.168 0.000 0.830 129 D CB -0.084 40.816 40.800 0.167 0.000 0.959 129 D HN 0.146 nan 8.370 nan 0.000 0.452 130 F N 0.721 120.773 119.950 0.170 0.000 2.102 130 F HA -0.089 4.439 4.527 0.002 0.000 0.298 130 F C 1.949 177.910 175.800 0.268 0.000 1.105 130 F CA 1.033 59.168 58.000 0.226 0.000 1.239 130 F CB -0.235 38.904 39.000 0.232 0.000 0.991 130 F HN -0.005 nan 8.300 nan 0.000 0.474 131 I N 1.006 121.613 120.570 0.062 0.000 2.208 131 I HA -0.308 3.863 4.170 0.002 0.000 0.245 131 I C 1.985 178.156 176.117 0.089 0.000 1.097 131 I CA 1.215 62.559 61.300 0.074 0.000 1.363 131 I CB -1.688 36.451 38.000 0.233 0.000 1.051 131 I HN 0.236 nan 8.210 nan 0.000 0.413 132 N N 0.888 119.661 118.700 0.122 0.000 2.120 132 N HA -0.190 4.551 4.740 0.002 0.000 0.188 132 N C 1.848 177.317 175.510 -0.069 0.000 1.024 132 N CA 1.099 54.202 53.050 0.088 0.000 0.852 132 N CB -0.338 38.241 38.487 0.154 0.000 1.003 132 N HN 0.503 nan 8.380 nan 0.000 0.424 133 Q N -0.632 119.132 119.800 -0.060 0.000 2.084 133 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 133 Q C 1.800 177.596 176.000 -0.341 0.000 0.978 133 Q CA 1.238 57.007 55.803 -0.057 0.000 0.844 133 Q CB -0.249 28.576 28.738 0.144 0.000 0.898 133 Q HN 0.495 nan 8.270 nan 0.000 0.426 134 Y N -0.159 119.740 120.300 -0.668 0.000 2.145 134 Y HA -0.312 4.239 4.550 0.002 0.000 0.286 134 Y C 1.745 177.122 175.900 -0.872 0.000 1.145 134 Y CA 1.673 59.118 58.100 -1.091 0.000 1.148 134 Y CB -0.239 37.670 38.460 -0.920 0.000 0.981 134 Y HN 0.081 nan 8.280 nan 0.000 0.507 135 Y N -0.479 119.442 120.300 -0.631 0.000 2.293 135 Y HA -0.210 4.341 4.550 0.002 0.000 0.291 135 Y C 2.782 178.360 175.900 -0.537 0.000 1.137 135 Y CA 1.628 59.342 58.100 -0.644 0.000 1.202 135 Y CB -0.522 37.440 38.460 -0.831 0.000 0.990 135 Y HN 0.098 nan 8.280 nan 0.000 0.537 136 S N -0.666 114.822 115.700 -0.353 0.000 2.368 136 S HA -0.203 4.268 4.470 0.002 0.000 0.224 136 S C 2.277 176.697 174.600 -0.301 0.000 1.029 136 S CA 1.366 59.423 58.200 -0.238 0.000 0.988 136 S CB -0.572 62.542 63.200 -0.143 0.000 0.838 136 S HN 0.647 nan 8.310 nan 0.000 0.462 137 S N 2.239 117.653 115.700 -0.477 0.000 2.419 137 S HA -0.075 4.396 4.470 0.002 0.000 0.233 137 S C 1.554 175.881 174.600 -0.456 0.000 1.016 137 S CA 1.152 59.077 58.200 -0.458 0.000 0.974 137 S CB -0.801 61.967 63.200 -0.720 0.000 0.786 137 S HN 0.728 nan 8.310 nan 0.000 0.492 138 I N -2.789 117.426 120.570 -0.593 0.000 3.904 138 I HA 0.461 4.632 4.170 0.002 0.000 0.333 138 I C 0.096 176.052 176.117 -0.268 0.000 1.361 138 I CA -0.686 60.347 61.300 -0.446 0.000 1.116 138 I CB -0.429 37.223 38.000 -0.580 0.000 1.028 138 I HN -0.011 nan 8.210 nan 0.000 0.398 139 K N 1.573 121.838 120.400 -0.226 0.000 3.117 139 K HA -0.136 4.185 4.320 0.002 0.000 0.269 139 K C 0.122 176.673 176.600 -0.081 0.000 1.098 139 K CA 0.409 56.619 56.287 -0.128 0.000 0.785 139 K CB -1.043 31.400 32.500 -0.096 0.000 1.242 139 K HN 0.422 nan 8.250 nan 0.000 0.491 140 R N -0.301 120.155 120.500 -0.073 0.000 2.596 140 R HA 0.106 4.447 4.340 0.002 0.000 0.369 140 R C 0.138 176.497 176.300 0.099 0.000 1.042 140 R CA -0.205 55.920 56.100 0.042 0.000 1.120 140 R CB 1.069 31.444 30.300 0.124 0.000 1.353 140 R HN 0.168 nan 8.270 nan 0.000 0.564 141 S N -0.115 115.600 115.700 0.026 0.000 2.549 141 S HA 0.298 4.769 4.470 0.002 0.000 0.286 141 S C 1.328 176.029 174.600 0.169 0.000 1.314 141 S CA 1.400 59.648 58.200 0.080 0.000 1.062 141 S CB 0.437 63.650 63.200 0.022 0.000 0.865 141 S HN 0.707 nan 8.310 nan 0.000 0.498 142 G N 2.800 111.795 108.800 0.326 0.000 2.176 142 G HA2 -0.274 3.687 3.960 0.002 0.000 0.253 142 G HA3 -0.274 3.687 3.960 0.002 0.000 0.253 142 G C 0.235 175.154 174.900 0.031 0.000 0.979 142 G CA 0.445 45.601 45.100 0.094 0.000 0.641 142 G HN 1.607 nan 8.290 nan 0.000 0.530 143 S N -0.654 115.084 115.700 0.063 0.000 2.624 143 S HA 0.535 5.006 4.470 0.002 0.000 0.263 143 S C 1.203 175.782 174.600 -0.034 0.000 1.287 143 S CA 0.705 58.918 58.200 0.021 0.000 0.990 143 S CB 1.736 64.972 63.200 0.058 0.000 0.950 143 S HN 0.438 nan 8.310 nan 0.000 0.561 144 Q N 1.135 120.918 119.800 -0.028 0.000 2.167 144 Q HA 0.045 4.386 4.340 0.002 0.000 0.202 144 Q C 2.068 178.034 176.000 -0.058 0.000 0.970 144 Q CA 2.002 57.777 55.803 -0.046 0.000 0.855 144 Q CB -1.035 27.689 28.738 -0.023 0.000 0.911 144 Q HN 0.912 nan 8.270 nan 0.000 0.438 145 A N -0.616 122.189 122.820 -0.026 0.000 1.930 145 A HA -0.216 4.105 4.320 0.002 0.000 0.217 145 A C 2.059 179.510 177.584 -0.222 0.000 1.175 145 A CA 1.639 53.670 52.037 -0.010 0.000 0.627 145 A CB -0.992 18.092 19.000 0.139 0.000 0.815 145 A HN 0.725 nan 8.150 nan 0.000 0.443 146 H N -0.945 117.755 119.070 -0.617 0.000 2.321 146 H HA -0.172 4.385 4.556 0.002 0.000 0.300 146 H C 2.211 177.226 175.328 -0.522 0.000 1.087 146 H CA 1.635 56.999 56.048 -1.140 0.000 1.319 146 H CB 0.096 29.374 29.762 -0.807 0.000 1.379 146 H HN 0.515 nan 8.280 nan 0.000 0.501 147 E N 0.820 120.810 120.200 -0.349 0.000 2.058 147 E HA -0.225 4.125 4.350 0.002 0.000 0.194 147 E C 2.408 178.903 176.600 -0.176 0.000 0.997 147 E CA 1.665 57.888 56.400 -0.294 0.000 0.801 147 E CB -0.176 29.401 29.700 -0.206 0.000 0.746 147 E HN 0.510 nan 8.360 nan 0.000 0.450 148 Q N -0.442 119.284 119.800 -0.124 0.000 2.096 148 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 148 Q C 2.278 178.255 176.000 -0.038 0.000 0.982 148 Q CA 1.539 57.305 55.803 -0.062 0.000 0.850 148 Q CB -0.032 28.689 28.738 -0.029 0.000 0.901 148 Q HN 0.078 nan 8.270 nan 0.000 0.422 149 R N 0.021 120.495 120.500 -0.043 0.000 2.073 149 R HA -0.101 4.240 4.340 0.002 0.000 0.234 149 R C 2.230 178.536 176.300 0.010 0.000 1.134 149 R CA 1.130 57.251 56.100 0.035 0.000 0.952 149 R CB -0.612 29.763 30.300 0.126 0.000 0.850 149 R HN 0.350 nan 8.270 nan 0.000 0.433 150 L N 0.691 121.889 121.223 -0.041 0.000 2.042 150 L HA -0.244 4.097 4.340 0.002 0.000 0.210 150 L C 2.599 179.431 176.870 -0.063 0.000 1.076 150 L CA 1.618 56.424 54.840 -0.057 0.000 0.749 150 L CB -0.412 41.575 42.059 -0.120 0.000 0.893 150 L HN 0.256 nan 8.230 nan 0.000 0.432 151 Q N -0.652 119.110 119.800 -0.062 0.000 2.119 151 Q HA -0.229 4.112 4.340 0.002 0.000 0.201 151 Q C 2.136 178.120 176.000 -0.027 0.000 0.972 151 Q CA 1.247 57.022 55.803 -0.047 0.000 0.847 151 Q CB -0.079 28.632 28.738 -0.045 0.000 0.903 151 Q HN 0.469 nan 8.270 nan 0.000 0.433 152 E N 0.364 120.556 120.200 -0.012 0.000 2.051 152 E HA -0.191 4.160 4.350 0.002 0.000 0.192 152 E C 2.108 178.713 176.600 0.007 0.000 0.991 152 E CA 1.730 58.138 56.400 0.013 0.000 0.799 152 E CB 0.082 29.806 29.700 0.039 0.000 0.748 152 E HN 0.335 nan 8.360 nan 0.000 0.449 153 V N -1.155 118.740 119.914 -0.032 0.000 2.427 153 V HA -0.190 3.931 4.120 0.002 0.000 0.248 153 V C 1.824 177.848 176.094 -0.117 0.000 1.051 153 V CA 1.903 64.129 62.300 -0.124 0.000 1.048 153 V CB -0.641 30.964 31.823 -0.363 0.000 0.666 153 V HN 0.158 nan 8.190 nan 0.000 0.456 154 E N 1.218 121.366 120.200 -0.088 0.000 2.077 154 E HA -0.123 4.228 4.350 0.002 0.000 0.193 154 E C 2.415 179.000 176.600 -0.024 0.000 0.989 154 E CA 1.447 57.812 56.400 -0.059 0.000 0.800 154 E CB -0.422 29.249 29.700 -0.049 0.000 0.746 154 E HN 0.741 nan 8.360 nan 0.000 0.452 155 A N 1.447 124.260 122.820 -0.012 0.000 1.877 155 A HA -0.245 4.076 4.320 0.002 0.000 0.216 155 A C 1.960 179.558 177.584 0.024 0.000 1.186 155 A CA 1.498 53.538 52.037 0.006 0.000 0.620 155 A CB -0.438 18.567 19.000 0.009 0.000 0.822 155 A HN 0.153 nan 8.150 nan 0.000 0.443 156 E N -0.489 119.735 120.200 0.040 0.000 2.085 156 E HA -0.139 4.212 4.350 0.002 0.000 0.194 156 E C 1.986 178.632 176.600 0.078 0.000 0.994 156 E CA 1.360 57.804 56.400 0.073 0.000 0.801 156 E CB -0.234 29.543 29.700 0.129 0.000 0.743 156 E HN 0.393 nan 8.360 nan 0.000 0.453 157 V N 1.061 121.015 119.914 0.065 0.000 2.358 157 V HA -0.252 3.869 4.120 0.002 0.000 0.246 157 V C 2.259 178.378 176.094 0.042 0.000 1.047 157 V CA 1.746 64.087 62.300 0.067 0.000 1.035 157 V CB -0.588 31.260 31.823 0.041 0.000 0.658 157 V HN 0.319 nan 8.190 nan 0.000 0.452 158 A N -0.040 122.796 122.820 0.026 0.000 1.902 158 A HA -0.087 4.234 4.320 0.002 0.000 0.217 158 A C 2.364 179.962 177.584 0.024 0.000 1.181 158 A CA 2.057 54.105 52.037 0.019 0.000 0.623 158 A CB -0.669 18.337 19.000 0.011 0.000 0.818 158 A HN 0.561 nan 8.150 nan 0.000 0.443 159 A N -1.086 121.751 122.820 0.029 0.000 1.970 159 A HA 0.076 4.397 4.320 0.002 0.000 0.216 159 A C 2.158 179.762 177.584 0.033 0.000 1.170 159 A CA 2.219 54.273 52.037 0.029 0.000 0.645 159 A CB -0.540 18.479 19.000 0.030 0.000 0.816 159 A HN 0.827 nan 8.150 nan 0.000 0.447 160 T N -6.843 107.736 114.554 0.042 0.000 2.986 160 T HA 0.438 4.789 4.350 0.002 0.000 0.264 160 T C 1.335 176.059 174.700 0.041 0.000 0.964 160 T CA 1.058 63.183 62.100 0.041 0.000 0.895 160 T CB 0.456 69.353 68.868 0.048 0.000 1.163 160 T HN 1.682 nan 8.240 nan 0.000 0.517 161 G N 0.339 109.168 108.800 0.048 0.000 2.176 161 G HA2 -0.176 3.785 3.960 0.002 0.000 0.253 161 G HA3 -0.176 3.785 3.960 0.002 0.000 0.253 161 G C 0.175 175.114 174.900 0.065 0.000 0.979 161 G CA 0.576 45.704 45.100 0.046 0.000 0.641 161 G HN 1.044 nan 8.290 nan 0.000 0.530 162 T N -1.416 113.192 114.554 0.090 0.000 2.665 162 T HA 0.701 5.052 4.350 0.002 0.000 0.303 162 T C -1.349 173.484 174.700 0.223 0.000 1.334 162 T CA 0.371 62.547 62.100 0.126 0.000 1.011 162 T CB 1.431 70.314 68.868 0.025 0.000 1.573 162 T HN 1.538 nan 8.240 nan 0.000 0.492 163 Y N -0.727 119.579 120.300 0.010 0.000 2.670 163 Y HA 0.780 5.331 4.550 0.002 0.000 0.334 163 Y C -1.468 174.452 175.900 0.034 0.000 1.185 163 Y CA -1.157 56.960 58.100 0.029 0.000 1.053 163 Y CB 1.157 39.644 38.460 0.045 0.000 1.298 163 Y HN 0.488 nan 8.280 nan 0.000 0.459 164 Q N 2.242 122.067 119.800 0.043 0.000 2.337 164 Q HA 0.515 4.856 4.340 0.002 0.000 0.266 164 Q C -1.264 174.771 176.000 0.058 0.000 1.023 164 Q CA -0.973 54.806 55.803 -0.040 0.000 0.829 164 Q CB 3.210 31.969 28.738 0.036 0.000 1.306 164 Q HN 0.728 nan 8.270 nan 0.000 0.449 165 L N 2.111 123.334 121.223 0.000 0.000 2.375 165 L HA 0.402 4.743 4.340 0.002 0.000 0.271 165 L C 0.606 177.511 176.870 0.060 0.000 1.107 165 L CA -0.440 54.453 54.840 0.088 0.000 0.806 165 L CB 0.567 42.658 42.059 0.052 0.000 1.146 165 L HN 0.352 nan 8.230 nan 0.000 0.447 166 R N 1.201 121.729 120.500 0.048 0.000 2.615 166 R HA 0.038 4.379 4.340 0.002 0.000 0.270 166 R C 1.028 177.315 176.300 -0.022 0.000 1.081 166 R CA -0.436 55.667 56.100 0.005 0.000 1.154 166 R CB 0.839 31.124 30.300 -0.025 0.000 1.063 166 R HN 0.649 nan 8.270 nan 0.000 0.519 167 E N 1.196 121.386 120.200 -0.017 0.000 2.070 167 E HA -0.261 4.090 4.350 0.002 0.000 0.197 167 E C 1.497 178.086 176.600 -0.018 0.000 1.004 167 E CA 2.254 58.642 56.400 -0.021 0.000 0.805 167 E CB 0.093 29.788 29.700 -0.009 0.000 0.744 167 E HN 0.695 nan 8.360 nan 0.000 0.451 168 S N 0.067 115.753 115.700 -0.024 0.000 2.399 168 S HA -0.179 4.292 4.470 0.002 0.000 0.231 168 S C 1.735 176.338 174.600 0.005 0.000 1.022 168 S CA 1.317 59.527 58.200 0.017 0.000 0.983 168 S CB -0.271 62.957 63.200 0.047 0.000 0.803 168 S HN 0.335 nan 8.310 nan 0.000 0.480 169 E N 0.839 120.923 120.200 -0.192 0.000 2.107 169 E HA 0.016 4.367 4.350 0.002 0.000 0.191 169 E C 2.003 178.750 176.600 0.245 0.000 0.982 169 E CA 0.900 57.244 56.400 -0.093 0.000 0.809 169 E CB -0.284 29.365 29.700 -0.085 0.000 0.756 169 E HN 0.433 nan 8.360 nan 0.000 0.459 170 L N 0.734 121.996 121.223 0.065 0.000 2.046 170 L HA -0.154 4.187 4.340 0.002 0.000 0.208 170 L C 2.148 179.010 176.870 -0.014 0.000 1.077 170 L CA 1.383 56.197 54.840 -0.042 0.000 0.747 170 L CB -0.277 41.700 42.059 -0.136 0.000 0.896 170 L HN -0.056 nan 8.230 nan 0.000 0.432 171 V N -0.393 119.546 119.914 0.043 0.000 2.295 171 V HA -0.308 3.813 4.120 0.002 0.000 0.246 171 V C 2.337 178.527 176.094 0.160 0.000 1.049 171 V CA 2.170 64.505 62.300 0.059 0.000 1.024 171 V CB -0.990 30.870 31.823 0.062 0.000 0.648 171 V HN 0.582 nan 8.190 nan 0.000 0.447 172 F N 2.148 122.186 119.950 0.146 0.000 2.102 172 F HA -0.035 4.493 4.527 0.002 0.000 0.298 172 F C 2.178 178.115 175.800 0.228 0.000 1.105 172 F CA 1.740 59.873 58.000 0.222 0.000 1.239 172 F CB -0.956 38.249 39.000 0.343 0.000 0.991 172 F HN 0.120 nan 8.300 nan 0.000 0.474 173 G N -0.174 108.706 108.800 0.132 0.000 2.418 173 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 173 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 173 G C 1.814 176.580 174.900 -0.224 0.000 1.158 173 G CA 0.864 45.929 45.100 -0.057 0.000 0.771 173 G HN 0.647 nan 8.290 nan 0.000 0.545 174 A N 0.752 123.470 122.820 -0.169 0.000 1.930 174 A HA 0.027 4.348 4.320 0.002 0.000 0.217 174 A C 2.310 179.875 177.584 -0.032 0.000 1.175 174 A CA 1.925 53.862 52.037 -0.166 0.000 0.627 174 A CB -0.309 18.623 19.000 -0.113 0.000 0.815 174 A HN 0.386 nan 8.150 nan 0.000 0.443 175 K N -0.698 119.723 120.400 0.035 0.000 2.057 175 K HA -0.123 4.198 4.320 0.002 0.000 0.206 175 K C 2.287 178.934 176.600 0.078 0.000 1.050 175 K CA 1.298 57.714 56.287 0.216 0.000 0.935 175 K CB -0.143 32.542 32.500 0.308 0.000 0.715 175 K HN 0.367 nan 8.250 nan 0.000 0.439 176 Q N 0.279 119.941 119.800 -0.229 0.000 2.124 176 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 176 Q C 2.207 178.024 176.000 -0.305 0.000 0.977 176 Q CA 1.574 57.133 55.803 -0.406 0.000 0.850 176 Q CB -0.320 28.077 28.738 -0.569 0.000 0.901 176 Q HN 0.336 nan 8.270 nan 0.000 0.429 177 A N 0.167 122.812 122.820 -0.292 0.000 1.908 177 A HA -0.189 4.132 4.320 0.002 0.000 0.218 177 A C 1.817 179.389 177.584 -0.020 0.000 1.181 177 A CA 1.428 53.232 52.037 -0.389 0.000 0.627 177 A CB -0.916 17.512 19.000 -0.953 0.000 0.818 177 A HN 0.534 nan 8.150 nan 0.000 0.445 178 W N 0.847 122.137 121.300 -0.017 0.000 2.379 178 W HA -0.084 4.577 4.660 0.001 0.000 0.307 178 W C 2.339 178.796 176.519 -0.104 0.000 1.200 178 W CA 1.391 58.768 57.345 0.053 0.000 1.297 178 W CB -0.691 28.796 29.460 0.046 0.000 1.140 178 W HN 0.364 nan 8.180 nan 0.000 0.507 179 R N 0.384 120.783 120.500 -0.169 0.000 2.105 179 R HA -0.198 4.143 4.340 0.002 0.000 0.239 179 R C 1.552 177.641 176.300 -0.353 0.000 1.135 179 R CA 1.871 57.634 56.100 -0.562 0.000 0.967 179 R CB -0.556 29.081 30.300 -1.105 0.000 0.861 179 R HN 0.090 nan 8.270 nan 0.000 0.442 180 N N 0.279 118.817 118.700 -0.270 0.000 2.463 180 N HA 0.015 4.756 4.740 0.002 0.000 0.181 180 N C -0.314 175.079 175.510 -0.195 0.000 1.078 180 N CA 0.681 53.575 53.050 -0.260 0.000 0.902 180 N CB 0.320 38.613 38.487 -0.324 0.000 0.970 180 N HN 0.177 nan 8.380 nan 0.000 0.451 181 A N 2.027 124.803 122.820 -0.074 0.000 2.473 181 A HA 0.223 4.543 4.320 0.002 0.000 0.282 181 A C -1.239 176.303 177.584 -0.070 0.000 1.163 181 A CA -0.928 51.082 52.037 -0.045 0.000 0.827 181 A CB 0.270 19.302 19.000 0.053 0.000 1.098 181 A HN 0.021 nan 8.150 nan 0.000 0.515 182 P HA -0.135 nan 4.420 nan 0.000 0.219 182 P C 1.078 178.325 177.300 -0.090 0.000 1.146 182 P CA 1.181 64.214 63.100 -0.112 0.000 0.808 182 P CB 0.149 31.759 31.700 -0.151 0.000 0.779 183 R N -2.135 118.281 120.500 -0.140 0.000 2.317 183 R HA 0.144 4.484 4.340 0.002 0.000 0.208 183 R C 0.287 176.584 176.300 -0.005 0.000 0.914 183 R CA -0.124 55.918 56.100 -0.096 0.000 1.060 183 R CB -0.452 29.638 30.300 -0.350 0.000 1.015 183 R HN 0.182 nan 8.270 nan 0.000 0.498 184 C N 0.604 119.888 119.300 -0.027 0.000 2.285 184 C HA 0.221 4.682 4.460 0.002 0.000 0.335 184 C C 1.877 176.808 174.990 -0.098 0.000 1.267 184 C CA -0.663 58.359 59.018 0.007 0.000 1.762 184 C CB 0.635 28.452 27.740 0.128 0.000 2.365 184 C HN 0.285 nan 8.230 nan 0.000 0.527 185 V N 5.997 125.813 119.914 -0.164 0.000 3.406 185 V HA 0.210 4.331 4.120 0.002 0.000 0.263 185 V C 1.764 177.872 176.094 0.023 0.000 1.172 185 V CA 2.044 64.157 62.300 -0.312 0.000 1.140 185 V CB -0.117 31.543 31.823 -0.272 0.000 0.784 185 V HN 1.070 nan 8.190 nan 0.000 0.467 186 G N -0.575 108.266 108.800 0.068 0.000 3.383 186 G HA2 0.048 4.009 3.960 0.002 0.000 0.251 186 G HA3 0.048 4.009 3.960 0.002 0.000 0.251 186 G C 1.234 176.160 174.900 0.043 0.000 1.203 186 G CA -0.319 44.839 45.100 0.098 0.000 0.852 186 G HN 0.442 nan 8.290 nan 0.000 0.531 187 R N -0.262 120.168 120.500 -0.117 0.000 2.285 187 R HA 0.118 4.459 4.340 0.002 0.000 0.213 187 R C 2.038 177.937 176.300 -0.669 0.000 1.068 187 R CA 0.168 55.900 56.100 -0.614 0.000 1.004 187 R CB -0.159 29.707 30.300 -0.722 0.000 0.873 187 R HN 0.444 nan 8.270 nan 0.000 0.467 188 I N 1.108 121.465 120.570 -0.356 0.000 2.530 188 I HA -0.269 3.902 4.170 0.002 0.000 0.257 188 I C 1.337 177.373 176.117 -0.135 0.000 1.179 188 I CA 1.324 62.573 61.300 -0.084 0.000 1.440 188 I CB 0.147 38.180 38.000 0.055 0.000 1.087 188 I HN 0.206 nan 8.210 nan 0.000 0.440 189 Q N 0.506 120.164 119.800 -0.236 0.000 2.403 189 Q HA -0.119 4.222 4.340 0.002 0.000 0.203 189 Q C 1.618 177.255 176.000 -0.605 0.000 0.932 189 Q CA 0.471 56.131 55.803 -0.237 0.000 0.945 189 Q CB -0.244 28.516 28.738 0.036 0.000 1.045 189 Q HN 0.789 nan 8.270 nan 0.000 0.511 190 W N 0.348 121.019 121.300 -1.047 0.000 2.305 190 W HA -0.161 4.500 4.660 0.002 0.000 0.308 190 W C 1.294 177.593 176.519 -0.367 0.000 1.226 190 W CA 1.326 57.988 57.345 -1.139 0.000 1.253 190 W CB -1.385 27.512 29.460 -0.938 0.000 1.146 190 W HN 0.096 nan 8.180 nan 0.000 0.507 191 G N 1.307 109.355 108.800 -1.253 0.000 2.559 191 G HA2 -0.220 3.741 3.960 0.002 0.000 0.216 191 G HA3 -0.220 3.741 3.960 0.002 0.000 0.216 191 G C 1.422 176.089 174.900 -0.390 0.000 1.126 191 G CA 0.629 45.104 45.100 -1.041 0.000 0.778 191 G HN 0.339 nan 8.290 nan 0.000 0.543 192 K N -0.530 119.741 120.400 -0.215 0.000 2.387 192 K HA 0.290 4.611 4.320 0.002 0.000 0.198 192 K C 0.268 176.929 176.600 0.102 0.000 1.022 192 K CA -0.565 55.703 56.287 -0.032 0.000 1.128 192 K CB 0.446 32.956 32.500 0.017 0.000 0.853 192 K HN 0.221 nan 8.250 nan 0.000 0.523 193 L N 1.962 123.298 121.223 0.189 0.000 2.499 193 L HA 0.004 4.345 4.340 0.002 0.000 0.273 193 L C -0.179 176.711 176.870 0.034 0.000 1.195 193 L CA 0.344 55.320 54.840 0.227 0.000 0.882 193 L CB 0.469 42.749 42.059 0.367 0.000 1.133 193 L HN 0.061 nan 8.230 nan 0.000 0.483 194 Q N 3.952 123.716 119.800 -0.061 0.000 2.331 194 Q HA 0.436 4.777 4.340 0.002 0.000 0.257 194 Q C -1.486 174.206 176.000 -0.512 0.000 0.957 194 Q CA -0.317 55.305 55.803 -0.302 0.000 0.923 194 Q CB 1.174 29.689 28.738 -0.373 0.000 1.212 194 Q HN 0.512 nan 8.270 nan 0.000 0.443 195 V N 6.332 125.969 119.914 -0.462 0.000 2.350 195 V HA 0.419 4.540 4.120 0.002 0.000 0.276 195 V C -0.442 175.358 176.094 -0.489 0.000 1.028 195 V CA -0.445 61.618 62.300 -0.394 0.000 0.860 195 V CB 0.279 31.988 31.823 -0.190 0.000 0.990 195 V HN 0.694 nan 8.190 nan 0.000 0.453 196 F N 2.670 122.511 119.950 -0.182 0.000 2.405 196 F HA 0.357 4.885 4.527 0.002 0.000 0.355 196 F C 0.540 176.183 175.800 -0.260 0.000 1.121 196 F CA -0.531 57.349 58.000 -0.200 0.000 1.112 196 F CB 1.267 40.153 39.000 -0.189 0.000 1.126 196 F HN 0.424 nan 8.300 nan 0.000 0.481 197 D N 3.441 123.825 120.400 -0.027 0.000 2.365 197 D HA 0.333 4.974 4.640 0.002 0.000 0.237 197 D C 0.050 176.185 176.300 -0.274 0.000 1.190 197 D CA 0.001 53.906 54.000 -0.158 0.000 0.867 197 D CB 1.368 42.117 40.800 -0.085 0.000 1.050 197 D HN 0.600 nan 8.370 nan 0.000 0.491 198 A N 4.519 126.996 122.820 -0.572 0.000 2.574 198 A HA 0.158 4.479 4.320 0.002 0.000 0.283 198 A C 1.563 178.846 177.584 -0.502 0.000 1.270 198 A CA -0.374 51.086 52.037 -0.962 0.000 0.945 198 A CB 0.010 17.847 19.000 -1.937 0.000 1.127 198 A HN 0.552 nan 8.150 nan 0.000 0.522 199 R N 0.826 121.166 120.500 -0.267 0.000 2.357 199 R HA -0.068 4.273 4.340 0.002 0.000 0.202 199 R C 0.546 176.812 176.300 -0.056 0.000 1.047 199 R CA 1.170 57.197 56.100 -0.122 0.000 1.034 199 R CB 0.052 30.330 30.300 -0.037 0.000 0.875 199 R HN 0.694 nan 8.270 nan 0.000 0.473 200 D N -0.687 119.692 120.400 -0.035 0.000 2.340 200 D HA -0.051 4.590 4.640 0.002 0.000 0.217 200 D C 0.139 176.501 176.300 0.104 0.000 1.081 200 D CA -0.244 53.787 54.000 0.052 0.000 0.842 200 D CB -0.396 40.453 40.800 0.082 0.000 0.934 200 D HN -0.008 nan 8.370 nan 0.000 0.511 201 C N 1.705 121.038 119.300 0.056 0.000 2.648 201 C HA 0.194 4.655 4.460 0.002 0.000 0.415 201 C C 1.698 176.832 174.990 0.239 0.000 1.366 201 C CA -0.323 58.788 59.018 0.154 0.000 1.756 201 C CB -0.424 27.355 27.740 0.065 0.000 2.549 201 C HN 0.280 nan 8.230 nan 0.000 0.597 202 R N 2.835 123.512 120.500 0.296 0.000 2.307 202 R HA 0.172 4.513 4.340 0.002 0.000 0.200 202 R C 0.518 177.004 176.300 0.310 0.000 0.893 202 R CA 0.427 56.711 56.100 0.306 0.000 1.042 202 R CB 0.093 30.506 30.300 0.189 0.000 1.059 202 R HN 0.815 nan 8.270 nan 0.000 0.530 203 S N -1.684 114.208 115.700 0.321 0.000 2.656 203 S HA 0.528 4.999 4.470 0.002 0.000 0.273 203 S C 0.521 175.264 174.600 0.238 0.000 1.168 203 S CA -0.389 57.948 58.200 0.228 0.000 0.817 203 S CB 1.565 64.858 63.200 0.155 0.000 1.146 203 S HN -0.025 nan 8.310 nan 0.000 0.475 204 A N 0.424 123.340 122.820 0.160 0.000 1.933 204 A HA -0.093 4.228 4.320 0.002 0.000 0.218 204 A C 2.120 179.732 177.584 0.047 0.000 1.175 204 A CA 2.277 54.393 52.037 0.131 0.000 0.628 204 A CB -1.209 17.923 19.000 0.220 0.000 0.814 204 A HN 0.848 nan 8.150 nan 0.000 0.444 205 Q N 0.185 120.094 119.800 0.183 0.000 2.079 205 Q HA -0.147 4.194 4.340 0.002 0.000 0.200 205 Q C 1.788 177.853 176.000 0.110 0.000 0.974 205 Q CA 2.197 58.102 55.803 0.171 0.000 0.840 205 Q CB -0.361 28.520 28.738 0.239 0.000 0.898 205 Q HN 0.747 nan 8.270 nan 0.000 0.430 206 E N -0.647 119.639 120.200 0.143 0.000 2.150 206 E HA -0.142 4.209 4.350 0.002 0.000 0.193 206 E C 1.993 178.740 176.600 0.246 0.000 0.985 206 E CA 0.970 57.468 56.400 0.162 0.000 0.814 206 E CB -0.097 29.733 29.700 0.217 0.000 0.752 206 E HN 0.437 nan 8.360 nan 0.000 0.466 207 M N -0.022 119.699 119.600 0.201 0.000 2.065 207 M HA -0.185 4.296 4.480 0.002 0.000 0.259 207 M C 2.192 178.554 176.300 0.102 0.000 1.069 207 M CA 1.379 56.758 55.300 0.132 0.000 1.110 207 M CB -0.278 32.212 32.600 -0.184 0.000 1.328 207 M HN 0.137 nan 8.290 nan 0.000 0.405 208 F N 1.049 120.818 119.950 -0.301 0.000 2.091 208 F HA -0.246 4.282 4.527 0.002 0.000 0.299 208 F C 2.288 177.998 175.800 -0.151 0.000 1.103 208 F CA 2.038 59.798 58.000 -0.400 0.000 1.228 208 F CB -0.866 37.609 39.000 -0.875 0.000 0.984 208 F HN 0.084 nan 8.300 nan 0.000 0.477 209 T N -0.614 113.827 114.554 -0.188 0.000 2.720 209 T HA -0.249 4.102 4.350 0.002 0.000 0.268 209 T C 1.769 176.309 174.700 -0.266 0.000 1.037 209 T CA 1.893 63.823 62.100 -0.283 0.000 1.144 209 T CB -0.747 67.999 68.868 -0.203 0.000 0.864 209 T HN 0.367 nan 8.240 nan 0.000 0.444 210 Y N 0.783 121.043 120.300 -0.068 0.000 2.181 210 Y HA -0.035 4.517 4.550 0.002 0.000 0.288 210 Y C 2.256 178.134 175.900 -0.037 0.000 1.146 210 Y CA 0.853 58.932 58.100 -0.035 0.000 1.164 210 Y CB -0.297 38.236 38.460 0.123 0.000 0.982 210 Y HN 0.171 nan 8.280 nan 0.000 0.515 211 I N -1.545 119.107 120.570 0.136 0.000 2.252 211 I HA -0.348 3.823 4.170 0.002 0.000 0.245 211 I C 2.241 178.298 176.117 -0.100 0.000 1.102 211 I CA 0.899 62.216 61.300 0.028 0.000 1.385 211 I CB -0.492 37.507 38.000 -0.001 0.000 1.064 211 I HN 0.305 nan 8.210 nan 0.000 0.414 212 C N 0.672 119.786 119.300 -0.309 0.000 2.440 212 C HA -0.107 4.354 4.460 0.002 0.000 0.278 212 C C 2.620 177.521 174.990 -0.149 0.000 1.295 212 C CA 0.717 59.554 59.018 -0.303 0.000 1.738 212 C CB -1.381 26.052 27.740 -0.513 0.000 1.987 212 C HN 0.541 nan 8.230 nan 0.000 0.492 213 N N 0.060 118.667 118.700 -0.156 0.000 2.142 213 N HA -0.129 4.612 4.740 0.002 0.000 0.186 213 N C 1.447 176.926 175.510 -0.053 0.000 1.023 213 N CA 1.421 54.383 53.050 -0.147 0.000 0.852 213 N CB -0.798 37.529 38.487 -0.267 0.000 0.998 213 N HN 0.743 nan 8.380 nan 0.000 0.424 214 H N 0.636 119.645 119.070 -0.101 0.000 2.290 214 H HA 0.028 4.585 4.556 0.002 0.000 0.298 214 H C 2.102 177.497 175.328 0.112 0.000 1.087 214 H CA 1.727 57.798 56.048 0.038 0.000 1.291 214 H CB -0.105 29.704 29.762 0.079 0.000 1.369 214 H HN 0.092 nan 8.280 nan 0.000 0.492 215 I N 0.621 121.361 120.570 0.282 0.000 2.208 215 I HA -0.290 3.881 4.170 0.002 0.000 0.245 215 I C 2.403 178.598 176.117 0.131 0.000 1.097 215 I CA 1.540 62.954 61.300 0.189 0.000 1.363 215 I CB -0.271 37.766 38.000 0.061 0.000 1.051 215 I HN 0.326 nan 8.210 nan 0.000 0.413 216 K N -0.119 120.329 120.400 0.081 0.000 2.025 216 K HA -0.226 4.095 4.320 0.002 0.000 0.207 216 K C 2.235 178.884 176.600 0.082 0.000 1.049 216 K CA 1.719 58.038 56.287 0.054 0.000 0.933 216 K CB -0.392 32.117 32.500 0.015 0.000 0.714 216 K HN 0.264 nan 8.250 nan 0.000 0.438 217 Y N 1.365 121.668 120.300 0.005 0.000 2.145 217 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 217 Y C 2.214 178.155 175.900 0.068 0.000 1.145 217 Y CA 1.569 59.691 58.100 0.037 0.000 1.148 217 Y CB -0.328 38.166 38.460 0.057 0.000 0.981 217 Y HN 0.036 nan 8.280 nan 0.000 0.507 218 A N -0.610 122.314 122.820 0.174 0.000 1.873 218 A HA -0.151 4.170 4.320 0.002 0.000 0.215 218 A C 2.206 179.825 177.584 0.059 0.000 1.186 218 A CA 2.229 54.334 52.037 0.114 0.000 0.616 218 A CB -1.334 17.805 19.000 0.232 0.000 0.823 218 A HN 0.517 nan 8.150 nan 0.000 0.442 219 T N -0.169 114.433 114.554 0.080 0.000 2.708 219 T HA -0.126 4.225 4.350 0.002 0.000 0.266 219 T C 1.125 175.830 174.700 0.009 0.000 1.037 219 T CA 1.347 63.488 62.100 0.068 0.000 1.146 219 T CB -0.445 68.466 68.868 0.072 0.000 0.865 219 T HN 0.651 nan 8.240 nan 0.000 0.435 220 N N 1.040 119.719 118.700 -0.034 0.000 2.716 220 N HA -0.261 4.480 4.740 0.002 0.000 0.250 220 N C -0.195 175.290 175.510 -0.041 0.000 1.033 220 N CA 0.639 53.647 53.050 -0.070 0.000 0.727 220 N CB -1.327 37.077 38.487 -0.139 0.000 0.950 220 N HN 0.523 nan 8.380 nan 0.000 0.541 221 R N -2.586 117.903 120.500 -0.018 0.000 3.758 221 R HA -0.216 4.125 4.340 0.002 0.000 0.299 221 R C 1.265 177.554 176.300 -0.019 0.000 1.182 221 R CA 1.183 57.273 56.100 -0.016 0.000 0.809 221 R CB -1.942 28.345 30.300 -0.022 0.000 1.249 221 R HN 0.955 nan 8.270 nan 0.000 0.497 222 G N -0.450 108.346 108.800 -0.007 0.000 2.278 222 G HA2 -0.293 3.668 3.960 0.002 0.000 0.210 222 G HA3 -0.293 3.668 3.960 0.002 0.000 0.210 222 G C -0.108 174.780 174.900 -0.020 0.000 1.000 222 G CA -0.011 45.085 45.100 -0.007 0.000 0.635 222 G HN 0.333 nan 8.290 nan 0.000 0.495 223 N N 2.019 120.693 118.700 -0.043 0.000 3.083 223 N HA 0.429 5.170 4.740 0.002 0.000 0.260 223 N C 0.804 176.275 175.510 -0.065 0.000 1.163 223 N CA -0.399 52.604 53.050 -0.077 0.000 1.060 223 N CB -0.365 38.071 38.487 -0.084 0.000 1.345 223 N HN 0.370 nan 8.380 nan 0.000 0.515 224 L N 1.841 123.052 121.223 -0.021 0.000 2.543 224 L HA 0.093 4.434 4.340 0.002 0.000 0.285 224 L C 0.717 177.667 176.870 0.134 0.000 1.236 224 L CA 0.582 55.478 54.840 0.094 0.000 0.871 224 L CB 0.187 42.404 42.059 0.263 0.000 1.121 224 L HN 0.331 nan 8.230 nan 0.000 0.501 225 R N 1.379 121.972 120.500 0.155 0.000 2.561 225 R HA 0.280 4.621 4.340 0.002 0.000 0.297 225 R C -0.390 176.065 176.300 0.258 0.000 0.969 225 R CA -0.576 55.635 56.100 0.185 0.000 0.879 225 R CB 2.160 32.413 30.300 -0.079 0.000 1.178 225 R HN 0.764 nan 8.270 nan 0.000 0.445 226 S N 1.493 117.373 115.700 0.300 0.000 2.549 226 S HA 0.595 5.066 4.470 0.002 0.000 0.283 226 S C 0.001 174.658 174.600 0.097 0.000 1.320 226 S CA -0.447 57.825 58.200 0.119 0.000 1.058 226 S CB 1.406 64.634 63.200 0.047 0.000 0.882 226 S HN 0.732 nan 8.310 nan 0.000 0.498 227 A N 2.648 125.480 122.820 0.020 0.000 2.608 227 A HA 0.798 5.119 4.320 0.002 0.000 0.292 227 A C -1.187 176.436 177.584 0.064 0.000 1.066 227 A CA -0.850 51.148 52.037 -0.064 0.000 0.676 227 A CB 1.191 20.095 19.000 -0.160 0.000 1.277 227 A HN 1.261 nan 8.150 nan 0.000 0.413 228 I N 0.388 120.983 120.570 0.041 0.000 2.656 228 I HA 0.646 4.817 4.170 0.002 0.000 0.292 228 I C -1.252 174.959 176.117 0.156 0.000 1.144 228 I CA -0.141 61.292 61.300 0.223 0.000 1.038 228 I CB 2.410 40.499 38.000 0.149 0.000 1.244 228 I HN 0.601 nan 8.210 nan 0.000 0.420 229 T N 6.389 121.061 114.554 0.196 0.000 2.791 229 T HA 0.435 4.786 4.350 0.002 0.000 0.288 229 T C -0.700 173.785 174.700 -0.359 0.000 0.999 229 T CA -0.360 61.700 62.100 -0.066 0.000 0.952 229 T CB 1.452 70.283 68.868 -0.062 0.000 0.938 229 T HN 0.266 nan 8.240 nan 0.000 0.444 230 V N 5.109 124.750 119.914 -0.455 0.000 2.350 230 V HA 0.453 4.574 4.120 0.002 0.000 0.276 230 V C -0.232 175.519 176.094 -0.572 0.000 1.028 230 V CA -0.791 61.245 62.300 -0.441 0.000 0.860 230 V CB -0.101 31.440 31.823 -0.470 0.000 0.990 230 V HN 0.750 nan 8.190 nan 0.000 0.453 231 F N 5.092 124.935 119.950 -0.178 0.000 2.368 231 F HA 0.442 4.970 4.527 0.002 0.000 0.315 231 F C -1.716 174.001 175.800 -0.139 0.000 1.145 231 F CA -2.344 55.471 58.000 -0.307 0.000 1.095 231 F CB 0.311 39.091 39.000 -0.366 0.000 1.286 231 F HN 0.304 nan 8.300 nan 0.000 0.530 232 P HA -0.062 nan 4.420 nan 0.000 0.264 232 P C -1.055 176.331 177.300 0.144 0.000 1.179 232 P CA 0.019 63.138 63.100 0.031 0.000 0.763 232 P CB 0.232 31.916 31.700 -0.028 0.000 0.806 233 Q N 3.088 122.888 119.800 -0.001 0.000 2.492 233 Q HA 0.094 4.435 4.340 0.002 0.000 0.238 233 Q C 0.168 176.059 176.000 -0.182 0.000 1.045 233 Q CA -0.544 55.002 55.803 -0.428 0.000 0.934 233 Q CB 0.641 28.888 28.738 -0.818 0.000 1.276 233 Q HN 0.327 nan 8.270 nan 0.000 0.521 234 R N 0.449 120.810 120.500 -0.231 0.000 2.537 234 R HA 0.195 4.536 4.340 0.002 0.000 0.280 234 R C -1.378 174.859 176.300 -0.105 0.000 1.058 234 R CA -0.109 55.930 56.100 -0.101 0.000 1.057 234 R CB 0.503 30.740 30.300 -0.105 0.000 0.973 234 R HN 0.712 nan 8.270 nan 0.000 0.438 235 C N 6.517 125.792 119.300 -0.042 0.000 2.547 235 C HA 0.569 5.030 4.460 0.002 0.000 0.313 235 C C -2.527 172.454 174.990 -0.016 0.000 1.191 235 C CA -2.163 56.836 59.018 -0.032 0.000 1.474 235 C CB 1.513 29.250 27.740 -0.005 0.000 2.081 235 C HN 0.761 nan 8.230 nan 0.000 0.476 236 P HA 0.305 nan 4.420 nan 0.000 0.268 236 P C 0.391 177.690 177.300 -0.001 0.000 1.204 236 P CA 1.415 64.510 63.100 -0.007 0.000 0.768 236 P CB 0.391 32.090 31.700 -0.003 0.000 0.842 237 G N 1.905 110.705 108.800 -0.001 0.000 2.324 237 G HA2 -0.246 3.715 3.960 0.002 0.000 0.292 237 G HA3 -0.246 3.715 3.960 0.002 0.000 0.292 237 G C -0.076 174.825 174.900 0.002 0.000 1.079 237 G CA 0.163 45.264 45.100 0.002 0.000 1.026 237 G HN 0.825 nan 8.290 nan 0.000 0.506 238 R N -0.857 119.642 120.500 -0.001 0.000 2.979 238 R HA 0.475 4.816 4.340 0.002 0.000 0.245 238 R C 0.645 176.940 176.300 -0.009 0.000 1.104 238 R CA -0.115 55.983 56.100 -0.003 0.000 1.056 238 R CB 0.051 30.355 30.300 0.007 0.000 1.265 238 R HN 0.993 nan 8.270 nan 0.000 0.470 239 G N 1.715 110.501 108.800 -0.023 0.000 2.667 239 G HA2 0.150 4.111 3.960 0.002 0.000 0.250 239 G HA3 0.150 4.111 3.960 0.002 0.000 0.250 239 G C -0.608 174.273 174.900 -0.031 0.000 1.212 239 G CA -0.315 44.769 45.100 -0.026 0.000 0.874 239 G HN 0.607 nan 8.290 nan 0.000 0.561 240 D N -0.803 119.592 120.400 -0.008 0.000 2.277 240 D HA 0.338 4.979 4.640 0.002 0.000 0.250 240 D C -0.473 175.840 176.300 0.021 0.000 1.032 240 D CA 0.008 54.034 54.000 0.044 0.000 0.947 240 D CB 1.432 42.272 40.800 0.067 0.000 1.159 240 D HN 0.085 nan 8.370 nan 0.000 0.460 241 F N 1.101 121.076 119.950 0.043 0.000 2.396 241 F HA 0.310 4.838 4.527 0.002 0.000 0.343 241 F C 1.006 176.830 175.800 0.040 0.000 1.104 241 F CA 0.053 58.065 58.000 0.019 0.000 1.161 241 F CB 0.744 39.743 39.000 -0.003 0.000 1.146 241 F HN -0.173 nan 8.300 nan 0.000 0.522 242 R N 3.800 124.428 120.500 0.212 0.000 2.626 242 R HA 0.477 4.818 4.340 0.002 0.000 0.274 242 R C -1.406 175.045 176.300 0.252 0.000 1.031 242 R CA -0.791 55.439 56.100 0.217 0.000 0.898 242 R CB 2.128 32.565 30.300 0.227 0.000 1.222 242 R HN 0.625 nan 8.270 nan 0.000 0.455 243 I N 2.219 122.916 120.570 0.213 0.000 2.328 243 I HA 0.161 4.332 4.170 0.002 0.000 0.287 243 I C 0.516 176.833 176.117 0.333 0.000 1.012 243 I CA -0.440 60.984 61.300 0.207 0.000 1.195 243 I CB 1.060 39.117 38.000 0.095 0.000 1.350 243 I HN 0.533 nan 8.210 nan 0.000 0.464 244 W N 3.550 124.895 121.300 0.075 0.000 2.374 244 W HA -0.111 4.550 4.660 0.002 0.000 0.288 244 W C 0.975 177.609 176.519 0.191 0.000 1.218 244 W CA 0.165 57.624 57.345 0.190 0.000 1.245 244 W CB -0.913 28.643 29.460 0.160 0.000 1.126 244 W HN 0.407 nan 8.180 nan 0.000 0.545 245 N N 0.008 118.877 118.700 0.281 0.000 2.479 245 N HA 0.020 4.761 4.740 0.002 0.000 0.257 245 N C 1.334 176.911 175.510 0.112 0.000 1.232 245 N CA 0.842 53.981 53.050 0.147 0.000 0.920 245 N CB 0.760 39.270 38.487 0.039 0.000 1.105 245 N HN -0.095 nan 8.380 nan 0.000 0.444 246 S N 0.720 116.478 115.700 0.098 0.000 2.436 246 S HA -0.027 4.444 4.470 0.002 0.000 0.228 246 S C 0.298 174.904 174.600 0.010 0.000 1.014 246 S CA 0.652 58.899 58.200 0.079 0.000 0.950 246 S CB 0.048 63.319 63.200 0.119 0.000 0.784 246 S HN 0.649 nan 8.310 nan 0.000 0.504 247 Q N -0.703 119.082 119.800 -0.024 0.000 2.416 247 Q HA 0.498 4.839 4.340 0.002 0.000 0.281 247 Q C 0.186 176.102 176.000 -0.140 0.000 1.067 247 Q CA -0.569 55.178 55.803 -0.095 0.000 0.809 247 Q CB 1.942 30.647 28.738 -0.055 0.000 1.418 247 Q HN 0.096 nan 8.270 nan 0.000 0.411 248 L N 0.121 121.237 121.223 -0.177 0.000 2.131 248 L HA -0.013 4.328 4.340 0.002 0.000 0.210 248 L C 0.403 177.127 176.870 -0.244 0.000 1.092 248 L CA 0.936 55.672 54.840 -0.173 0.000 0.759 248 L CB 0.079 42.035 42.059 -0.171 0.000 0.903 248 L HN 0.279 nan 8.230 nan 0.000 0.435 249 V N 0.815 120.492 119.914 -0.395 0.000 2.407 249 V HA 0.504 4.625 4.120 0.002 0.000 0.291 249 V C -0.380 175.145 176.094 -0.947 0.000 1.018 249 V CA -0.726 61.163 62.300 -0.686 0.000 0.842 249 V CB 1.612 32.888 31.823 -0.912 0.000 0.996 249 V HN 0.140 nan 8.190 nan 0.000 0.426 250 R N 2.585 122.674 120.500 -0.685 0.000 2.739 250 R HA 0.532 4.873 4.340 0.002 0.000 0.271 250 R C -1.531 174.524 176.300 -0.408 0.000 1.010 250 R CA -0.857 54.950 56.100 -0.488 0.000 0.897 250 R CB 1.968 32.168 30.300 -0.168 0.000 1.236 250 R HN 0.640 nan 8.270 nan 0.000 0.466 251 Y N 0.115 120.396 120.300 -0.031 0.000 2.334 251 Y HA 0.535 5.086 4.550 0.002 0.000 0.328 251 Y C 1.019 176.890 175.900 -0.048 0.000 1.130 251 Y CA -0.945 57.161 58.100 0.010 0.000 1.163 251 Y CB 1.694 40.242 38.460 0.147 0.000 1.207 251 Y HN 0.653 nan 8.280 nan 0.000 0.471 252 A N 1.867 124.720 122.820 0.056 0.000 2.466 252 A HA 0.503 4.824 4.320 0.002 0.000 0.238 252 A C 0.486 177.852 177.584 -0.364 0.000 1.074 252 A CA 0.279 52.185 52.037 -0.217 0.000 0.774 252 A CB -0.193 18.594 19.000 -0.355 0.000 1.015 252 A HN 0.913 nan 8.150 nan 0.000 0.498 253 G N 0.552 109.119 108.800 -0.388 0.000 2.675 253 G HA2 0.543 4.504 3.960 0.002 0.000 0.297 253 G HA3 0.543 4.504 3.960 0.002 0.000 0.297 253 G C -1.203 173.544 174.900 -0.255 0.000 1.399 253 G CA -0.246 44.685 45.100 -0.281 0.000 0.981 253 G HN 0.494 nan 8.290 nan 0.000 0.519 254 Y N 1.915 122.232 120.300 0.029 0.000 2.335 254 Y HA 0.429 4.980 4.550 0.002 0.000 0.339 254 Y C 1.032 176.937 175.900 0.008 0.000 0.987 254 Y CA -1.147 56.971 58.100 0.029 0.000 1.140 254 Y CB 1.170 39.645 38.460 0.024 0.000 1.173 254 Y HN 0.242 nan 8.280 nan 0.000 0.486 255 R N 3.675 124.271 120.500 0.161 0.000 2.421 255 R HA 0.101 4.442 4.340 0.002 0.000 0.305 255 R C -0.203 176.144 176.300 0.079 0.000 1.039 255 R CA -0.074 56.081 56.100 0.090 0.000 1.003 255 R CB 0.473 30.814 30.300 0.068 0.000 0.959 255 R HN 0.706 nan 8.270 nan 0.000 0.427 256 Q N 1.630 121.463 119.800 0.056 0.000 2.180 256 Q HA 0.162 4.503 4.340 0.002 0.000 0.241 256 Q C -0.280 175.732 176.000 0.020 0.000 0.970 256 Q CA -0.836 54.987 55.803 0.033 0.000 0.919 256 Q CB 1.000 29.755 28.738 0.027 0.000 1.222 256 Q HN 0.257 nan 8.270 nan 0.000 0.482 257 Q N 1.783 121.589 119.800 0.009 0.000 2.337 257 Q HA 0.216 4.557 4.340 0.002 0.000 0.255 257 Q C -1.045 174.959 176.000 0.006 0.000 0.997 257 Q CA 0.403 56.209 55.803 0.006 0.000 0.925 257 Q CB 0.023 28.761 28.738 -0.000 0.000 1.212 257 Q HN 0.706 nan 8.270 nan 0.000 0.436 258 D N 1.643 122.049 120.400 0.009 0.000 4.434 258 D HA -0.065 4.576 4.640 0.002 0.000 0.101 258 D C 0.708 177.016 176.300 0.013 0.000 0.396 258 D CA 0.662 54.668 54.000 0.009 0.000 0.575 258 D CB -1.417 39.387 40.800 0.007 0.000 1.640 258 D HN 0.791 nan 8.370 nan 0.000 0.021 259 G N 0.104 108.914 108.800 0.016 0.000 2.176 259 G HA2 -0.140 3.821 3.960 0.002 0.000 0.253 259 G HA3 -0.140 3.821 3.960 0.002 0.000 0.253 259 G C 0.400 175.312 174.900 0.021 0.000 0.979 259 G CA 1.102 46.213 45.100 0.020 0.000 0.641 259 G HN 1.489 nan 8.290 nan 0.000 0.530 260 S N -1.010 114.702 115.700 0.019 0.000 2.645 260 S HA 0.765 5.236 4.470 0.002 0.000 0.266 260 S C 0.064 174.676 174.600 0.020 0.000 1.258 260 S CA -0.045 58.165 58.200 0.017 0.000 0.990 260 S CB 2.424 65.632 63.200 0.014 0.000 0.967 260 S HN 1.090 nan 8.310 nan 0.000 0.556 261 V N 1.346 121.264 119.914 0.007 0.000 2.540 261 V HA 0.559 4.680 4.120 0.002 0.000 0.302 261 V C -0.002 176.084 176.094 -0.014 0.000 1.035 261 V CA -0.850 61.451 62.300 0.001 0.000 0.873 261 V CB 1.524 33.327 31.823 -0.032 0.000 0.992 261 V HN 0.963 nan 8.190 nan 0.000 0.428 262 R N 2.801 123.325 120.500 0.039 0.000 2.255 262 R HA 0.688 5.029 4.340 0.002 0.000 0.326 262 R C 0.499 176.794 176.300 -0.009 0.000 0.986 262 R CA 0.935 57.065 56.100 0.050 0.000 0.847 262 R CB 0.975 31.368 30.300 0.154 0.000 1.111 262 R HN 1.203 nan 8.270 nan 0.000 0.452 263 G N 2.875 111.583 108.800 -0.154 0.000 2.445 263 G HA2 -0.235 3.726 3.960 0.002 0.000 0.212 263 G HA3 -0.235 3.726 3.960 0.002 0.000 0.212 263 G C -1.376 173.163 174.900 -0.603 0.000 1.217 263 G CA -0.145 44.790 45.100 -0.274 0.000 1.002 263 G HN 0.634 nan 8.290 nan 0.000 0.574 264 D N 1.505 121.670 120.400 -0.393 0.000 2.347 264 D HA 0.559 5.200 4.640 0.002 0.000 0.235 264 D C -1.069 175.122 176.300 -0.181 0.000 1.149 264 D CA -1.931 51.848 54.000 -0.369 0.000 0.850 264 D CB 1.557 42.446 40.800 0.148 0.000 1.061 264 D HN -0.022 nan 8.370 nan 0.000 0.487 265 P HA -0.078 nan 4.420 nan 0.000 0.219 265 P C 0.892 178.201 177.300 0.014 0.000 1.146 265 P CA 0.952 64.013 63.100 -0.065 0.000 0.808 265 P CB 0.278 31.949 31.700 -0.048 0.000 0.779 266 A N -0.438 122.409 122.820 0.045 0.000 2.070 266 A HA -0.132 4.189 4.320 0.002 0.000 0.220 266 A C 1.570 179.214 177.584 0.101 0.000 1.159 266 A CA 1.392 53.492 52.037 0.105 0.000 0.656 266 A CB -0.883 18.204 19.000 0.145 0.000 0.800 266 A HN 0.161 nan 8.150 nan 0.000 0.453 267 N N -0.330 118.410 118.700 0.066 0.000 2.273 267 N HA 0.156 4.897 4.740 0.002 0.000 0.231 267 N C 1.020 176.534 175.510 0.007 0.000 1.134 267 N CA 0.134 53.212 53.050 0.046 0.000 0.856 267 N CB 0.710 39.218 38.487 0.035 0.000 1.068 267 N HN 0.199 nan 8.380 nan 0.000 0.510 268 V N 0.874 120.798 119.914 0.015 0.000 2.295 268 V HA -0.227 3.894 4.120 0.002 0.000 0.246 268 V C 2.431 178.535 176.094 0.017 0.000 1.049 268 V CA 1.766 64.073 62.300 0.011 0.000 1.024 268 V CB -0.244 31.595 31.823 0.027 0.000 0.648 268 V HN 0.386 nan 8.190 nan 0.000 0.447 269 E N -0.250 119.968 120.200 0.030 0.000 2.051 269 E HA -0.251 4.100 4.350 0.002 0.000 0.192 269 E C 2.142 178.677 176.600 -0.107 0.000 0.991 269 E CA 1.629 58.026 56.400 -0.006 0.000 0.799 269 E CB -0.155 29.593 29.700 0.079 0.000 0.748 269 E HN 0.498 nan 8.360 nan 0.000 0.449 270 I N 0.717 121.243 120.570 -0.073 0.000 2.394 270 I HA -0.195 3.976 4.170 0.002 0.000 0.251 270 I C 2.037 178.106 176.117 -0.079 0.000 1.136 270 I CA 1.474 62.702 61.300 -0.120 0.000 1.425 270 I CB -0.312 37.680 38.000 -0.014 0.000 1.079 270 I HN 0.075 nan 8.210 nan 0.000 0.425 271 T N 0.381 114.914 114.554 -0.035 0.000 2.746 271 T HA -0.163 4.188 4.350 0.002 0.000 0.267 271 T C 1.719 176.492 174.700 0.121 0.000 1.039 271 T CA 1.796 63.915 62.100 0.031 0.000 1.142 271 T CB -0.249 68.620 68.868 0.002 0.000 0.866 271 T HN 0.478 nan 8.240 nan 0.000 0.444 272 E N 0.593 120.831 120.200 0.064 0.000 2.208 272 E HA 0.030 4.381 4.350 0.002 0.000 0.193 272 E C 2.147 178.776 176.600 0.049 0.000 0.988 272 E CA 0.555 56.999 56.400 0.073 0.000 0.828 272 E CB -0.180 29.543 29.700 0.039 0.000 0.763 272 E HN 0.417 nan 8.360 nan 0.000 0.478 273 L N 0.182 121.394 121.223 -0.019 0.000 2.109 273 L HA -0.168 4.173 4.340 0.002 0.000 0.207 273 L C 2.448 179.380 176.870 0.104 0.000 1.086 273 L CA 0.562 55.404 54.840 0.002 0.000 0.760 273 L CB -0.245 41.715 42.059 -0.165 0.000 0.910 273 L HN 0.294 nan 8.230 nan 0.000 0.437 274 C N -0.080 119.260 119.300 0.067 0.000 2.446 274 C HA -0.118 4.343 4.460 0.002 0.000 0.277 274 C C 2.711 177.864 174.990 0.271 0.000 1.275 274 C CA 0.406 59.487 59.018 0.104 0.000 1.727 274 C CB -0.531 27.204 27.740 -0.009 0.000 2.010 274 C HN 0.417 nan 8.230 nan 0.000 0.486 275 I N 0.495 121.245 120.570 0.301 0.000 2.226 275 I HA -0.276 3.895 4.170 0.002 0.000 0.245 275 I C 2.674 178.859 176.117 0.113 0.000 1.100 275 I CA 1.580 63.020 61.300 0.235 0.000 1.374 275 I CB -0.662 37.446 38.000 0.180 0.000 1.057 275 I HN 0.463 nan 8.210 nan 0.000 0.413 276 Q N -0.121 119.727 119.800 0.081 0.000 2.135 276 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 276 Q C 1.390 177.323 176.000 -0.111 0.000 0.981 276 Q CA 1.478 57.270 55.803 -0.019 0.000 0.856 276 Q CB -0.184 28.536 28.738 -0.030 0.000 0.902 276 Q HN 0.600 nan 8.270 nan 0.000 0.425 277 H N -1.467 117.585 119.070 -0.029 0.000 2.555 277 H HA 0.179 4.736 4.556 0.002 0.000 0.283 277 H C 0.757 176.059 175.328 -0.043 0.000 1.037 277 H CA 0.668 56.674 56.048 -0.070 0.000 1.169 277 H CB 0.289 29.964 29.762 -0.146 0.000 1.375 277 H HN 0.455 nan 8.280 nan 0.000 0.582 278 G N -0.609 108.224 108.800 0.055 0.000 2.179 278 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 278 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 278 G C -0.047 174.922 174.900 0.115 0.000 0.990 278 G CA -0.143 44.984 45.100 0.045 0.000 0.646 278 G HN 0.385 nan 8.290 nan 0.000 0.517 279 W N 2.749 124.034 121.300 -0.025 0.000 2.266 279 W HA 0.641 5.301 4.660 0.002 0.000 0.317 279 W C 0.312 176.831 176.519 -0.000 0.000 1.310 279 W CA 0.187 57.523 57.345 -0.015 0.000 1.207 279 W CB 0.796 30.257 29.460 0.002 0.000 1.199 279 W HN 0.059 nan 8.180 nan 0.000 0.544 280 T N 9.694 123.933 114.554 -0.525 0.000 2.723 280 T HA 0.188 4.539 4.350 0.002 0.000 0.297 280 T C -2.077 171.870 174.700 -1.254 0.000 0.925 280 T CA -0.905 60.834 62.100 -0.603 0.000 1.030 280 T CB 0.447 69.100 68.868 -0.357 0.000 0.905 280 T HN 0.246 nan 8.240 nan 0.000 0.502 281 P HA 0.263 nan 4.420 nan 0.000 0.272 281 P C 0.441 177.338 177.300 -0.673 0.000 1.223 281 P CA -0.245 62.161 63.100 -1.156 0.000 0.784 281 P CB 0.892 32.323 31.700 -0.450 0.000 0.923 282 G N -0.097 108.482 108.800 -0.369 0.000 2.574 282 G HA2 0.468 4.429 3.960 0.002 0.000 0.248 282 G HA3 0.468 4.429 3.960 0.002 0.000 0.248 282 G C 0.513 175.188 174.900 -0.374 0.000 1.422 282 G CA 0.040 45.049 45.100 -0.153 0.000 1.051 282 G HN 0.683 nan 8.290 nan 0.000 0.560 283 N N -1.202 117.381 118.700 -0.196 0.000 2.193 283 N HA 0.486 5.227 4.740 0.002 0.000 0.236 283 N C 0.556 176.065 175.510 -0.002 0.000 1.347 283 N CA 0.405 53.277 53.050 -0.296 0.000 0.812 283 N CB 0.622 38.966 38.487 -0.238 0.000 1.297 283 N HN 0.894 nan 8.380 nan 0.000 0.499 284 G N -0.990 107.915 108.800 0.174 0.000 2.537 284 G HA2 0.463 4.424 3.960 0.002 0.000 0.297 284 G HA3 0.463 4.424 3.960 0.002 0.000 0.297 284 G C 0.558 175.562 174.900 0.173 0.000 1.310 284 G CA -0.232 44.969 45.100 0.170 0.000 1.027 284 G HN 0.316 nan 8.290 nan 0.000 0.505 285 R N -1.462 119.049 120.500 0.019 0.000 2.223 285 R HA 0.142 4.483 4.340 0.002 0.000 0.198 285 R C -0.059 175.851 176.300 -0.650 0.000 0.984 285 R CA 0.580 56.514 56.100 -0.277 0.000 1.018 285 R CB 0.101 30.154 30.300 -0.411 0.000 0.945 285 R HN 0.394 nan 8.270 nan 0.000 0.479 286 F N 0.863 120.774 119.950 -0.066 0.000 2.597 286 F HA 0.257 4.785 4.527 0.002 0.000 0.336 286 F C -0.792 174.979 175.800 -0.048 0.000 1.432 286 F CA -1.098 56.617 58.000 -0.476 0.000 1.120 286 F CB 0.663 39.205 39.000 -0.763 0.000 1.253 286 F HN -0.314 nan 8.300 nan 0.000 0.546 287 D N 1.576 122.148 120.400 0.287 0.000 2.316 287 D HA 0.190 4.831 4.640 0.002 0.000 0.245 287 D C 0.177 176.727 176.300 0.417 0.000 1.171 287 D CA 0.072 54.303 54.000 0.386 0.000 0.856 287 D CB 2.258 43.344 40.800 0.476 0.000 1.090 287 D HN -0.051 nan 8.370 nan 0.000 0.476 288 V N 3.986 124.107 119.914 0.345 0.000 2.485 288 V HA -0.013 4.108 4.120 0.002 0.000 0.287 288 V C 1.058 177.133 176.094 -0.032 0.000 1.022 288 V CA -0.195 62.182 62.300 0.128 0.000 1.067 288 V CB 0.174 32.033 31.823 0.060 0.000 0.967 288 V HN 0.352 nan 8.190 nan 0.000 0.479 289 L N 8.401 129.503 121.223 -0.201 0.000 2.464 289 L HA 0.336 4.677 4.340 0.002 0.000 0.264 289 L C -1.600 174.990 176.870 -0.466 0.000 1.199 289 L CA -1.231 53.324 54.840 -0.474 0.000 0.818 289 L CB 0.926 42.755 42.059 -0.384 0.000 1.102 289 L HN 0.499 nan 8.230 nan 0.000 0.473 290 P HA 0.282 nan 4.420 nan 0.000 0.281 290 P C -1.241 175.900 177.300 -0.265 0.000 1.281 290 P CA -0.590 62.250 63.100 -0.432 0.000 0.811 290 P CB 1.128 32.468 31.700 -0.601 0.000 1.154 291 L N 0.579 121.736 121.223 -0.110 0.000 2.307 291 L HA 0.418 4.759 4.340 0.002 0.000 0.282 291 L C 0.365 177.217 176.870 -0.030 0.000 1.051 291 L CA -0.775 54.045 54.840 -0.033 0.000 0.804 291 L CB 0.775 42.875 42.059 0.068 0.000 1.197 291 L HN 0.197 nan 8.230 nan 0.000 0.431 292 L N 5.162 126.347 121.223 -0.064 0.000 2.301 292 L HA 0.459 4.800 4.340 0.002 0.000 0.278 292 L C -0.722 176.061 176.870 -0.146 0.000 1.022 292 L CA -0.242 54.475 54.840 -0.206 0.000 0.854 292 L CB 0.915 42.757 42.059 -0.363 0.000 1.226 292 L HN 0.447 nan 8.230 nan 0.000 0.429 293 L N 3.931 125.120 121.223 -0.056 0.000 2.296 293 L HA 0.491 4.832 4.340 0.002 0.000 0.286 293 L C -0.241 176.591 176.870 -0.062 0.000 1.023 293 L CA -0.378 54.452 54.840 -0.018 0.000 0.812 293 L CB 1.794 43.844 42.059 -0.016 0.000 1.223 293 L HN 0.560 nan 8.230 nan 0.000 0.421 294 Q N 2.591 122.378 119.800 -0.022 0.000 2.322 294 Q HA 0.697 5.038 4.340 0.002 0.000 0.265 294 Q C -1.004 174.951 176.000 -0.075 0.000 0.985 294 Q CA -0.533 55.254 55.803 -0.025 0.000 0.849 294 Q CB 2.119 30.945 28.738 0.146 0.000 1.274 294 Q HN 0.782 nan 8.270 nan 0.000 0.449 295 A N 4.900 127.615 122.820 -0.176 0.000 2.282 295 A HA 0.680 5.001 4.320 0.002 0.000 0.319 295 A C -2.461 174.858 177.584 -0.442 0.000 1.121 295 A CA -1.828 49.926 52.037 -0.471 0.000 0.836 295 A CB 0.318 19.153 19.000 -0.275 0.000 1.146 295 A HN 0.652 nan 8.150 nan 0.000 0.494 296 P HA 0.046 nan 4.420 nan 0.000 0.260 296 P C -0.763 176.437 177.300 -0.166 0.000 1.172 296 P CA 0.804 63.704 63.100 -0.334 0.000 0.760 296 P CB 0.087 31.595 31.700 -0.319 0.000 0.773 297 D N 0.268 120.616 120.400 -0.087 0.000 2.772 297 D HA -0.173 4.468 4.640 0.002 0.000 0.233 297 D C -0.074 176.205 176.300 -0.034 0.000 1.143 297 D CA 1.231 55.208 54.000 -0.039 0.000 0.700 297 D CB -0.572 40.209 40.800 -0.032 0.000 1.076 297 D HN 0.447 nan 8.370 nan 0.000 0.430 298 E N -0.083 120.093 120.200 -0.041 0.000 2.317 298 E HA 0.397 4.748 4.350 0.002 0.000 0.270 298 E C -2.245 174.344 176.600 -0.018 0.000 0.885 298 E CA -1.578 54.801 56.400 -0.035 0.000 0.760 298 E CB 2.431 32.094 29.700 -0.061 0.000 1.227 298 E HN -0.048 nan 8.360 nan 0.000 0.434 299 P HA 0.204 nan 4.420 nan 0.000 0.274 299 P C -2.476 174.734 177.300 -0.150 0.000 1.237 299 P CA -1.273 61.812 63.100 -0.023 0.000 0.793 299 P CB -0.275 31.433 31.700 0.012 0.000 0.977 300 P HA 0.101 nan 4.420 nan 0.000 0.268 300 P C -0.330 176.703 177.300 -0.445 0.000 1.205 300 P CA 0.483 63.188 63.100 -0.658 0.000 0.771 300 P CB 0.769 31.487 31.700 -1.637 0.000 0.858 301 E N 1.845 121.875 120.200 -0.283 0.000 2.183 301 E HA 0.350 4.701 4.350 0.002 0.000 0.271 301 E C -0.949 175.477 176.600 -0.290 0.000 0.919 301 E CA -1.097 55.160 56.400 -0.237 0.000 0.781 301 E CB 1.085 30.720 29.700 -0.108 0.000 1.140 301 E HN 0.266 nan 8.360 nan 0.000 0.402 302 L N 4.769 125.738 121.223 -0.423 0.000 2.331 302 L HA 0.394 4.734 4.340 0.002 0.000 0.278 302 L C -1.480 174.988 176.870 -0.670 0.000 1.106 302 L CA 0.433 55.049 54.840 -0.374 0.000 0.824 302 L CB 0.208 42.128 42.059 -0.232 0.000 1.142 302 L HN 0.461 nan 8.230 nan 0.000 0.443 303 F N 4.921 124.687 119.950 -0.307 0.000 2.574 303 F HA 0.449 4.977 4.527 0.002 0.000 0.313 303 F C -0.670 174.936 175.800 -0.323 0.000 1.130 303 F CA -0.666 57.042 58.000 -0.487 0.000 0.936 303 F CB 1.459 39.925 39.000 -0.890 0.000 1.219 303 F HN 0.141 nan 8.300 nan 0.000 0.445 304 L N 4.540 125.714 121.223 -0.082 0.000 2.276 304 L HA 0.435 4.776 4.340 0.002 0.000 0.286 304 L C -0.352 176.624 176.870 0.176 0.000 1.061 304 L CA -0.720 54.139 54.840 0.032 0.000 0.807 304 L CB 1.142 43.241 42.059 0.066 0.000 1.177 304 L HN 0.516 nan 8.230 nan 0.000 0.429 305 L N 5.143 126.472 121.223 0.177 0.000 2.360 305 L HA 0.237 4.578 4.340 0.002 0.000 0.276 305 L C -1.948 175.019 176.870 0.161 0.000 1.121 305 L CA -1.681 53.292 54.840 0.222 0.000 0.845 305 L CB 0.529 42.651 42.059 0.104 0.000 1.143 305 L HN 0.308 nan 8.230 nan 0.000 0.452 306 P HA 0.072 nan 4.420 nan 0.000 0.267 306 P C -2.037 175.312 177.300 0.082 0.000 1.209 306 P CA -0.926 62.244 63.100 0.117 0.000 0.763 306 P CB 0.409 32.170 31.700 0.101 0.000 0.816 307 P HA -0.217 nan 4.420 nan 0.000 0.218 307 P C 1.246 178.578 177.300 0.053 0.000 1.146 307 P CA 1.254 64.395 63.100 0.069 0.000 0.813 307 P CB -0.130 31.616 31.700 0.076 0.000 0.778 308 E N -0.255 119.973 120.200 0.047 0.000 2.418 308 E HA -0.091 4.260 4.350 0.002 0.000 0.197 308 E C 1.580 178.197 176.600 0.027 0.000 1.026 308 E CA 0.859 57.280 56.400 0.034 0.000 0.862 308 E CB -0.910 28.808 29.700 0.030 0.000 0.799 308 E HN 0.336 nan 8.360 nan 0.000 0.518 309 L N 0.774 122.014 121.223 0.028 0.000 2.416 309 L HA 0.128 4.469 4.340 0.002 0.000 0.216 309 L C 0.679 177.563 176.870 0.023 0.000 1.098 309 L CA 0.023 54.874 54.840 0.019 0.000 0.840 309 L CB 0.511 42.574 42.059 0.005 0.000 0.981 309 L HN -0.117 nan 8.230 nan 0.000 0.462 310 V N 2.513 122.443 119.914 0.027 0.000 2.299 310 V HA 0.120 4.241 4.120 0.002 0.000 0.255 310 V C 0.095 176.215 176.094 0.044 0.000 1.100 310 V CA -0.452 61.862 62.300 0.025 0.000 0.938 310 V CB 0.887 32.714 31.823 0.008 0.000 1.139 310 V HN 0.065 nan 8.190 nan 0.000 0.490 311 L N 5.393 126.648 121.223 0.054 0.000 2.360 311 L HA 0.411 4.752 4.340 0.002 0.000 0.276 311 L C 0.190 177.101 176.870 0.068 0.000 1.121 311 L CA 0.831 55.700 54.840 0.048 0.000 0.845 311 L CB 0.359 42.442 42.059 0.041 0.000 1.143 311 L HN 0.648 nan 8.230 nan 0.000 0.452 312 E N 3.058 123.279 120.200 0.034 0.000 2.299 312 E HA 0.617 4.968 4.350 0.002 0.000 0.265 312 E C -1.490 175.065 176.600 -0.075 0.000 0.911 312 E CA -1.009 55.411 56.400 0.033 0.000 0.789 312 E CB 2.443 32.189 29.700 0.078 0.000 1.246 312 E HN 0.377 nan 8.360 nan 0.000 0.427 313 V N 3.234 123.069 119.914 -0.132 0.000 2.376 313 V HA 0.310 4.431 4.120 0.002 0.000 0.287 313 V C -2.311 173.709 176.094 -0.123 0.000 1.015 313 V CA -1.800 60.353 62.300 -0.245 0.000 0.834 313 V CB 1.329 32.741 31.823 -0.685 0.000 1.001 313 V HN 0.544 nan 8.190 nan 0.000 0.428 314 P HA 0.261 nan 4.420 nan 0.000 0.276 314 P C -0.750 176.548 177.300 -0.004 0.000 1.235 314 P CA -0.126 62.942 63.100 -0.054 0.000 0.772 314 P CB 1.158 32.837 31.700 -0.035 0.000 0.871 315 L N 3.582 124.836 121.223 0.052 0.000 2.290 315 L HA 0.404 4.745 4.340 0.002 0.000 0.284 315 L C 1.143 178.158 176.870 0.241 0.000 1.078 315 L CA -0.148 54.784 54.840 0.153 0.000 0.815 315 L CB 0.453 42.663 42.059 0.252 0.000 1.162 315 L HN 0.509 nan 8.230 nan 0.000 0.435 316 E N 2.235 122.533 120.200 0.163 0.000 2.393 316 E HA 0.394 4.745 4.350 0.002 0.000 0.273 316 E C -1.398 175.190 176.600 -0.020 0.000 0.918 316 E CA -0.936 55.565 56.400 0.169 0.000 0.773 316 E CB 2.254 32.041 29.700 0.145 0.000 1.275 316 E HN 0.496 nan 8.360 nan 0.000 0.451 317 H N 2.101 121.016 119.070 -0.258 0.000 2.472 317 H HA 0.252 4.809 4.556 0.002 0.000 0.338 317 H C -1.782 173.270 175.328 -0.460 0.000 1.133 317 H CA -2.303 53.453 56.048 -0.486 0.000 1.216 317 H CB 2.060 31.425 29.762 -0.661 0.000 1.497 317 H HN 0.446 nan 8.280 nan 0.000 0.500 318 P HA -0.110 nan 4.420 nan 0.000 0.220 318 P C 0.911 178.047 177.300 -0.272 0.000 1.148 318 P CA 1.581 64.197 63.100 -0.807 0.000 0.803 318 P CB 0.466 31.605 31.700 -0.934 0.000 0.782 319 T N -4.507 110.072 114.554 0.042 0.000 3.010 319 T HA 0.186 4.537 4.350 0.002 0.000 0.252 319 T C 0.869 175.540 174.700 -0.048 0.000 0.963 319 T CA -0.211 61.907 62.100 0.031 0.000 0.952 319 T CB -0.667 68.227 68.868 0.043 0.000 1.182 319 T HN -0.069 nan 8.240 nan 0.000 0.495 320 L N 2.838 123.959 121.223 -0.169 0.000 2.401 320 L HA 0.514 4.855 4.340 0.002 0.000 0.283 320 L C 2.090 178.605 176.870 -0.592 0.000 1.151 320 L CA -0.063 54.387 54.840 -0.651 0.000 0.942 320 L CB 0.071 41.373 42.059 -1.263 0.000 1.283 320 L HN 0.479 nan 8.230 nan 0.000 0.442 321 E N 4.155 124.174 120.200 -0.303 0.000 2.171 321 E HA -0.217 4.134 4.350 0.002 0.000 0.197 321 E C 1.558 178.133 176.600 -0.041 0.000 0.997 321 E CA 1.916 58.252 56.400 -0.108 0.000 0.810 321 E CB -0.599 29.107 29.700 0.011 0.000 0.738 321 E HN 0.891 nan 8.360 nan 0.000 0.467 322 W N -1.523 119.831 121.300 0.091 0.000 2.678 322 W HA 0.150 4.811 4.660 0.002 0.000 0.256 322 W C 1.857 178.433 176.519 0.096 0.000 1.280 322 W CA 0.234 57.621 57.345 0.070 0.000 1.345 322 W CB -0.867 28.611 29.460 0.031 0.000 1.118 322 W HN 0.228 nan 8.180 nan 0.000 0.629 323 F N 2.976 122.717 119.950 -0.350 0.000 2.095 323 F HA -0.183 4.345 4.527 0.002 0.000 0.298 323 F C 2.762 178.591 175.800 0.048 0.000 1.104 323 F CA 3.190 61.084 58.000 -0.177 0.000 1.232 323 F CB -0.576 38.188 39.000 -0.393 0.000 0.987 323 F HN -0.076 nan 8.300 nan 0.000 0.475 324 A N 0.175 123.150 122.820 0.259 0.000 1.948 324 A HA -0.215 4.106 4.320 0.002 0.000 0.220 324 A C 2.291 179.950 177.584 0.125 0.000 1.177 324 A CA 1.853 54.005 52.037 0.191 0.000 0.636 324 A CB -1.547 17.532 19.000 0.132 0.000 0.815 324 A HN 0.488 nan 8.150 nan 0.000 0.449 325 A N -0.484 122.415 122.820 0.131 0.000 2.121 325 A HA 0.075 4.396 4.320 0.002 0.000 0.218 325 A C 1.936 179.567 177.584 0.077 0.000 1.154 325 A CA 1.153 53.255 52.037 0.108 0.000 0.679 325 A CB -0.568 18.512 19.000 0.134 0.000 0.795 325 A HN 0.513 nan 8.150 nan 0.000 0.458 326 L N -1.142 120.106 121.223 0.042 0.000 2.362 326 L HA 0.004 4.345 4.340 0.002 0.000 0.219 326 L C 1.825 178.720 176.870 0.042 0.000 1.134 326 L CA 0.635 55.472 54.840 -0.004 0.000 0.807 326 L CB -0.682 41.279 42.059 -0.164 0.000 0.927 326 L HN 0.576 nan 8.230 nan 0.000 0.447 327 G N 0.718 109.547 108.800 0.048 0.000 2.179 327 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 327 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 327 G C 0.186 175.097 174.900 0.018 0.000 1.010 327 G CA -0.031 45.105 45.100 0.059 0.000 0.736 327 G HN 0.262 nan 8.290 nan 0.000 0.513 328 L N -0.118 121.090 121.223 -0.024 0.000 2.395 328 L HA 0.749 5.090 4.340 0.002 0.000 0.269 328 L C 1.112 177.769 176.870 -0.355 0.000 1.133 328 L CA -0.531 54.203 54.840 -0.177 0.000 0.812 328 L CB 0.839 42.908 42.059 0.017 0.000 1.125 328 L HN 0.555 nan 8.230 nan 0.000 0.452 329 R N 1.630 121.658 120.500 -0.786 0.000 2.716 329 R HA 0.522 4.863 4.340 0.002 0.000 0.271 329 R C -2.078 174.098 176.300 -0.206 0.000 1.028 329 R CA -1.017 54.817 56.100 -0.444 0.000 0.883 329 R CB 1.902 31.924 30.300 -0.464 0.000 1.250 329 R HN 0.657 nan 8.270 nan 0.000 0.465 330 W N 1.551 122.788 121.300 -0.104 0.000 3.137 330 W HA 0.365 5.026 4.660 0.002 0.000 0.324 330 W C -1.220 175.395 176.519 0.160 0.000 1.253 330 W CA -1.001 56.394 57.345 0.083 0.000 1.183 330 W CB 2.021 31.435 29.460 -0.078 0.000 1.424 330 W HN 0.693 nan 8.180 nan 0.000 0.566 331 Y N 0.823 121.037 120.300 -0.143 0.000 2.300 331 Y HA 0.576 5.127 4.550 0.002 0.000 0.328 331 Y C 0.820 176.934 175.900 0.356 0.000 1.270 331 Y CA 0.032 58.145 58.100 0.020 0.000 1.352 331 Y CB 0.244 38.587 38.460 -0.194 0.000 1.286 331 Y HN 0.345 nan 8.280 nan 0.000 0.536 332 A N 1.765 124.832 122.820 0.413 0.000 1.970 332 A HA 0.050 4.371 4.320 0.002 0.000 0.216 332 A C 0.521 178.416 177.584 0.517 0.000 1.170 332 A CA 0.500 52.805 52.037 0.447 0.000 0.645 332 A CB -0.322 18.810 19.000 0.220 0.000 0.816 332 A HN 0.664 nan 8.150 nan 0.000 0.447 333 L N 1.940 123.442 121.223 0.466 0.000 2.264 333 L HA 0.411 4.752 4.340 0.002 0.000 0.287 333 L C -2.566 174.478 176.870 0.290 0.000 1.039 333 L CA -2.259 52.772 54.840 0.317 0.000 0.829 333 L CB 1.554 43.731 42.059 0.196 0.000 1.211 333 L HN -0.023 nan 8.230 nan 0.000 0.427 334 P HA 0.292 nan 4.420 nan 0.000 0.288 334 P C -1.295 175.924 177.300 -0.134 0.000 1.363 334 P CA -0.301 62.688 63.100 -0.185 0.000 0.837 334 P CB 1.236 32.402 31.700 -0.891 0.000 0.981 335 A N 4.757 127.510 122.820 -0.112 0.000 2.586 335 A HA 0.379 4.700 4.320 0.002 0.000 0.320 335 A C -0.014 177.351 177.584 -0.364 0.000 1.281 335 A CA -0.658 51.235 52.037 -0.240 0.000 0.775 335 A CB 0.465 19.352 19.000 -0.189 0.000 1.122 335 A HN 0.300 nan 8.150 nan 0.000 0.470 336 V N 2.579 122.116 119.914 -0.628 0.000 2.540 336 V HA 0.163 4.284 4.120 0.002 0.000 0.297 336 V C 1.294 177.009 176.094 -0.631 0.000 1.024 336 V CA 1.405 63.309 62.300 -0.661 0.000 1.105 336 V CB 0.946 32.194 31.823 -0.959 0.000 0.938 336 V HN 1.066 nan 8.190 nan 0.000 0.482 337 S N 1.510 117.040 115.700 -0.284 0.000 2.780 337 S HA 0.067 4.538 4.470 0.002 0.000 0.248 337 S C 0.784 175.378 174.600 -0.010 0.000 1.036 337 S CA -0.022 58.093 58.200 -0.142 0.000 1.061 337 S CB -0.077 63.067 63.200 -0.092 0.000 1.037 337 S HN 0.821 nan 8.310 nan 0.000 0.584 338 N N 1.121 119.828 118.700 0.012 0.000 2.187 338 N HA 0.290 5.031 4.740 0.002 0.000 0.212 338 N C -0.036 175.553 175.510 0.131 0.000 1.152 338 N CA -0.316 52.779 53.050 0.075 0.000 0.872 338 N CB -0.203 38.327 38.487 0.072 0.000 1.025 338 N HN 0.379 nan 8.380 nan 0.000 0.514 339 M N 0.735 120.437 119.600 0.170 0.000 2.342 339 M HA 0.329 4.810 4.480 0.002 0.000 0.332 339 M C -0.401 176.070 176.300 0.285 0.000 1.166 339 M CA -0.849 54.606 55.300 0.259 0.000 1.086 339 M CB 2.234 35.029 32.600 0.326 0.000 1.541 339 M HN 0.035 nan 8.290 nan 0.000 0.462 340 L N 3.037 124.415 121.223 0.258 0.000 2.289 340 L HA 0.490 4.831 4.340 0.002 0.000 0.285 340 L C -1.242 175.771 176.870 0.238 0.000 1.049 340 L CA -0.883 54.092 54.840 0.226 0.000 0.804 340 L CB 1.029 43.175 42.059 0.145 0.000 1.195 340 L HN 0.582 nan 8.230 nan 0.000 0.428 341 L N 5.390 126.748 121.223 0.225 0.000 2.264 341 L HA 0.434 4.775 4.340 0.002 0.000 0.289 341 L C -0.451 176.483 176.870 0.106 0.000 1.044 341 L CA 0.322 55.186 54.840 0.040 0.000 0.807 341 L CB 1.048 43.101 42.059 -0.010 0.000 1.192 341 L HN 0.636 nan 8.230 nan 0.000 0.425 342 E N 6.499 126.685 120.200 -0.024 0.000 2.158 342 E HA 0.411 4.762 4.350 0.002 0.000 0.271 342 E C -1.580 174.979 176.600 -0.067 0.000 0.911 342 E CA -0.461 55.951 56.400 0.020 0.000 0.767 342 E CB 1.194 30.926 29.700 0.053 0.000 1.120 342 E HN 0.722 nan 8.360 nan 0.000 0.405 343 I N 2.643 123.179 120.570 -0.057 0.000 2.500 343 I HA 0.256 4.427 4.170 0.002 0.000 0.286 343 I C 0.676 176.604 176.117 -0.314 0.000 1.063 343 I CA -0.643 60.479 61.300 -0.296 0.000 1.062 343 I CB 1.992 39.745 38.000 -0.412 0.000 1.223 343 I HN 0.798 nan 8.210 nan 0.000 0.435 344 G N 4.229 112.881 108.800 -0.247 0.000 2.356 344 G HA2 -0.101 3.860 3.960 0.002 0.000 0.296 344 G HA3 -0.101 3.860 3.960 0.002 0.000 0.296 344 G C 1.033 176.046 174.900 0.187 0.000 1.022 344 G CA 0.784 45.935 45.100 0.086 0.000 0.961 344 G HN 1.547 nan 8.290 nan 0.000 0.510 345 G N -1.913 106.950 108.800 0.105 0.000 2.253 345 G HA2 -0.256 3.705 3.960 0.002 0.000 0.251 345 G HA3 -0.256 3.705 3.960 0.002 0.000 0.251 345 G C 0.587 175.498 174.900 0.018 0.000 0.998 345 G CA 0.534 45.694 45.100 0.100 0.000 0.621 345 G HN 1.315 nan 8.290 nan 0.000 0.524 346 L N 0.827 122.012 121.223 -0.062 0.000 2.395 346 L HA 0.596 4.937 4.340 0.002 0.000 0.269 346 L C 0.419 177.125 176.870 -0.273 0.000 1.133 346 L CA -0.312 54.374 54.840 -0.256 0.000 0.812 346 L CB 0.973 42.779 42.059 -0.421 0.000 1.125 346 L HN 0.212 nan 8.230 nan 0.000 0.452 347 E N 2.010 121.955 120.200 -0.425 0.000 2.210 347 E HA 0.420 4.771 4.350 0.002 0.000 0.266 347 E C -1.553 174.738 176.600 -0.516 0.000 0.883 347 E CA -0.460 55.767 56.400 -0.288 0.000 0.761 347 E CB 1.963 31.582 29.700 -0.133 0.000 1.156 347 E HN 0.267 nan 8.360 nan 0.000 0.412 348 F N 3.061 123.004 119.950 -0.012 0.000 2.443 348 F HA 0.299 4.827 4.527 0.002 0.000 0.369 348 F C -1.880 173.968 175.800 0.080 0.000 1.090 348 F CA -2.077 55.938 58.000 0.025 0.000 1.129 348 F CB 1.396 40.392 39.000 -0.007 0.000 1.367 348 F HN 0.355 nan 8.300 nan 0.000 0.465 349 P HA -0.107 nan 4.420 nan 0.000 0.221 349 P C 0.020 177.448 177.300 0.214 0.000 1.145 349 P CA 0.861 64.061 63.100 0.167 0.000 0.795 349 P CB 0.405 32.176 31.700 0.117 0.000 0.775 350 A N -0.256 122.734 122.820 0.284 0.000 2.363 350 A HA 0.712 5.033 4.320 0.002 0.000 0.296 350 A C -0.332 177.507 177.584 0.425 0.000 1.237 350 A CA -0.305 51.925 52.037 0.322 0.000 0.773 350 A CB 0.602 19.765 19.000 0.271 0.000 1.153 350 A HN 0.008 nan 8.150 nan 0.000 0.473 351 A N 4.205 127.229 122.820 0.340 0.000 3.399 351 A HA 0.604 4.925 4.320 0.002 0.000 0.262 351 A C -3.054 174.683 177.584 0.256 0.000 1.145 351 A CA -0.845 51.349 52.037 0.262 0.000 0.916 351 A CB 0.373 19.508 19.000 0.224 0.000 1.360 351 A HN 0.520 nan 8.150 nan 0.000 0.628 352 P HA 0.405 nan 4.420 nan 0.000 0.268 352 P C -0.693 176.619 177.300 0.020 0.000 1.204 352 P CA 0.471 63.548 63.100 -0.038 0.000 0.768 352 P CB 0.230 31.862 31.700 -0.113 0.000 0.842 353 F N 0.045 119.939 119.950 -0.093 0.000 2.593 353 F HA 0.807 5.335 4.527 0.001 0.000 0.320 353 F C -0.596 175.132 175.800 -0.120 0.000 1.060 353 F CA -1.202 56.748 58.000 -0.083 0.000 0.940 353 F CB 1.711 40.539 39.000 -0.286 0.000 1.268 353 F HN 0.421 nan 8.300 nan 0.000 0.475 354 S N 0.023 115.826 115.700 0.172 0.000 2.537 354 S HA 0.874 5.345 4.470 0.002 0.000 0.270 354 S C -0.775 173.800 174.600 -0.042 0.000 1.142 354 S CA -0.184 58.042 58.200 0.045 0.000 0.870 354 S CB 1.343 64.634 63.200 0.152 0.000 1.112 354 S HN 1.444 nan 8.310 nan 0.000 0.466 355 G N 0.281 108.998 108.800 -0.140 0.000 3.088 355 G HA2 0.755 4.716 3.960 0.002 0.000 0.197 355 G HA3 0.755 4.716 3.960 0.002 0.000 0.197 355 G C -1.225 173.689 174.900 0.024 0.000 1.611 355 G CA -0.187 44.758 45.100 -0.257 0.000 0.771 355 G HN 1.200 nan 8.290 nan 0.000 0.789 356 W N -1.840 119.457 121.300 -0.005 0.000 3.075 356 W HA 0.779 5.441 4.660 0.002 0.000 0.334 356 W C -1.903 174.614 176.519 -0.003 0.000 1.243 356 W CA -2.049 55.309 57.345 0.022 0.000 1.170 356 W CB 0.483 29.998 29.460 0.091 0.000 1.452 356 W HN 0.346 nan 8.180 nan 0.000 0.572 357 Y N 2.754 123.255 120.300 0.335 0.000 2.346 357 Y HA 0.308 4.859 4.550 0.002 0.000 0.330 357 Y C 0.849 176.824 175.900 0.125 0.000 1.178 357 Y CA -0.615 57.568 58.100 0.138 0.000 1.331 357 Y CB 1.290 39.749 38.460 -0.000 0.000 1.253 357 Y HN 0.450 nan 8.280 nan 0.000 0.529 358 M N 2.801 122.568 119.600 0.278 0.000 2.144 358 M HA 0.185 4.666 4.480 0.002 0.000 0.356 358 M C 1.097 177.427 176.300 0.050 0.000 1.217 358 M CA -0.108 55.284 55.300 0.152 0.000 1.087 358 M CB 0.944 33.600 32.600 0.094 0.000 1.609 358 M HN 0.834 nan 8.290 nan 0.000 0.467 359 S N 1.569 117.258 115.700 -0.018 0.000 2.392 359 S HA -0.209 4.262 4.470 0.002 0.000 0.232 359 S C 1.524 176.008 174.600 -0.193 0.000 1.041 359 S CA 2.168 60.278 58.200 -0.151 0.000 1.026 359 S CB -1.419 61.719 63.200 -0.103 0.000 0.845 359 S HN 0.927 nan 8.310 nan 0.000 0.465 360 T N -0.319 114.149 114.554 -0.143 0.000 2.881 360 T HA -0.066 4.285 4.350 0.002 0.000 0.270 360 T C 1.624 176.187 174.700 -0.229 0.000 1.068 360 T CA 1.415 63.384 62.100 -0.219 0.000 1.131 360 T CB -0.570 68.126 68.868 -0.287 0.000 0.871 360 T HN 0.467 nan 8.240 nan 0.000 0.479 361 E N 1.228 121.319 120.200 -0.182 0.000 2.085 361 E HA -0.039 4.312 4.350 0.002 0.000 0.194 361 E C 1.871 178.249 176.600 -0.370 0.000 0.994 361 E CA 1.163 57.461 56.400 -0.170 0.000 0.801 361 E CB -0.457 29.267 29.700 0.040 0.000 0.743 361 E HN 0.703 nan 8.360 nan 0.000 0.453 362 I N -0.918 119.305 120.570 -0.578 0.000 2.270 362 I HA -0.020 4.151 4.170 0.002 0.000 0.239 362 I C 2.411 178.180 176.117 -0.580 0.000 1.080 362 I CA 0.939 61.707 61.300 -0.888 0.000 1.383 362 I CB -0.695 36.681 38.000 -1.040 0.000 1.097 362 I HN 0.216 nan 8.210 nan 0.000 0.420 363 G N 0.270 108.834 108.800 -0.395 0.000 2.418 363 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 363 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 363 G C 1.649 176.436 174.900 -0.187 0.000 1.158 363 G CA 1.610 46.568 45.100 -0.237 0.000 0.771 363 G HN 0.304 nan 8.290 nan 0.000 0.545 364 T N -0.060 114.367 114.554 -0.211 0.000 2.925 364 T HA 0.101 4.452 4.350 0.002 0.000 0.245 364 T C 2.534 177.131 174.700 -0.171 0.000 1.025 364 T CA 0.359 62.354 62.100 -0.175 0.000 1.149 364 T CB 0.055 68.803 68.868 -0.200 0.000 0.866 364 T HN 0.022 nan 8.240 nan 0.000 0.437 365 R N 1.727 122.106 120.500 -0.202 0.000 2.051 365 R HA 0.135 4.476 4.340 0.002 0.000 0.225 365 R C 2.248 178.438 176.300 -0.184 0.000 1.155 365 R CA 1.057 57.048 56.100 -0.181 0.000 0.945 365 R CB -0.999 29.198 30.300 -0.170 0.000 0.840 365 R HN 0.322 nan 8.270 nan 0.000 0.432 366 N N 1.070 119.611 118.700 -0.265 0.000 2.120 366 N HA -0.097 4.644 4.740 0.002 0.000 0.188 366 N C 1.974 177.405 175.510 -0.131 0.000 1.024 366 N CA 1.123 54.009 53.050 -0.273 0.000 0.852 366 N CB -0.257 37.752 38.487 -0.796 0.000 1.003 366 N HN 0.189 nan 8.380 nan 0.000 0.424 367 L N -0.832 120.265 121.223 -0.210 0.000 2.307 367 L HA 0.086 4.427 4.340 0.002 0.000 0.211 367 L C 1.326 178.221 176.870 0.041 0.000 1.099 367 L CA 0.387 55.203 54.840 -0.041 0.000 0.816 367 L CB 0.182 42.187 42.059 -0.090 0.000 0.952 367 L HN 0.161 nan 8.230 nan 0.000 0.455 368 C N -1.609 117.677 119.300 -0.023 0.000 3.230 368 C HA 0.179 4.640 4.460 0.002 0.000 0.300 368 C C 0.693 175.671 174.990 -0.019 0.000 1.292 368 C CA -0.885 58.132 59.018 -0.001 0.000 1.707 368 C CB -0.228 27.501 27.740 -0.018 0.000 2.181 368 C HN 0.284 nan 8.230 nan 0.000 0.655 369 D N 3.025 123.383 120.400 -0.071 0.000 2.488 369 D HA 0.042 4.683 4.640 0.002 0.000 0.238 369 D C -1.023 175.253 176.300 -0.040 0.000 1.138 369 D CA -1.281 52.657 54.000 -0.103 0.000 0.873 369 D CB 0.735 41.331 40.800 -0.340 0.000 1.183 369 D HN 0.200 nan 8.370 nan 0.000 0.458 370 P HA -0.179 nan 4.420 nan 0.000 0.218 370 P C 0.711 178.099 177.300 0.146 0.000 1.148 370 P CA 1.398 64.574 63.100 0.125 0.000 0.822 370 P CB -0.030 31.758 31.700 0.147 0.000 0.784 371 H N -2.340 116.743 119.070 0.022 0.000 2.524 371 H HA 0.348 4.906 4.556 0.002 0.000 0.280 371 H C 1.022 176.362 175.328 0.019 0.000 1.018 371 H CA -0.267 55.793 56.048 0.020 0.000 1.165 371 H CB -0.095 29.681 29.762 0.023 0.000 1.411 371 H HN -0.012 nan 8.280 nan 0.000 0.569 372 R N -0.169 120.221 120.500 -0.183 0.000 2.769 372 R HA 0.179 4.520 4.340 0.002 0.000 0.117 372 R C 1.124 177.385 176.300 -0.066 0.000 1.152 372 R CA -0.684 55.342 56.100 -0.125 0.000 0.887 372 R CB -0.867 29.371 30.300 -0.104 0.000 1.099 372 R HN 0.101 nan 8.270 nan 0.000 0.398 373 Y N 1.612 121.923 120.300 0.019 0.000 2.421 373 Y HA -0.116 4.435 4.550 0.002 0.000 0.292 373 Y C 0.731 176.655 175.900 0.041 0.000 1.136 373 Y CA 1.139 59.270 58.100 0.052 0.000 1.255 373 Y CB -0.312 38.217 38.460 0.115 0.000 0.991 373 Y HN 0.477 nan 8.280 nan 0.000 0.552 374 N N 0.627 119.412 118.700 0.141 0.000 2.699 374 N HA -0.233 4.508 4.740 0.002 0.000 0.256 374 N C 0.425 176.013 175.510 0.129 0.000 0.993 374 N CA 0.836 53.949 53.050 0.105 0.000 0.759 374 N CB -1.331 37.202 38.487 0.077 0.000 0.906 374 N HN 0.666 nan 8.380 nan 0.000 0.541 375 I N -3.717 116.942 120.570 0.148 0.000 3.684 375 I HA 0.051 4.222 4.170 0.002 0.000 0.304 375 I C 1.652 177.856 176.117 0.145 0.000 1.278 375 I CA -0.332 61.053 61.300 0.142 0.000 1.272 375 I CB -0.093 37.995 38.000 0.146 0.000 1.029 375 I HN 0.081 nan 8.210 nan 0.000 0.458 376 L N 1.885 123.202 121.223 0.156 0.000 1.978 376 L HA -0.273 4.068 4.340 0.002 0.000 0.218 376 L C 2.629 179.675 176.870 0.294 0.000 1.075 376 L CA 2.289 57.252 54.840 0.205 0.000 0.767 376 L CB -1.029 41.129 42.059 0.165 0.000 0.890 376 L HN 0.478 nan 8.230 nan 0.000 0.434 377 E N -1.107 119.278 120.200 0.309 0.000 2.085 377 E HA -0.260 4.091 4.350 0.002 0.000 0.194 377 E C 1.783 178.420 176.600 0.061 0.000 0.994 377 E CA 1.458 57.986 56.400 0.214 0.000 0.801 377 E CB 0.006 29.784 29.700 0.130 0.000 0.743 377 E HN 0.498 nan 8.360 nan 0.000 0.453 378 D N -0.393 120.043 120.400 0.061 0.000 2.123 378 D HA -0.157 4.484 4.640 0.002 0.000 0.196 378 D C 1.913 178.207 176.300 -0.011 0.000 0.992 378 D CA 1.065 55.068 54.000 0.005 0.000 0.833 378 D CB -0.068 40.745 40.800 0.022 0.000 0.954 378 D HN 0.077 nan 8.370 nan 0.000 0.455 379 V N 0.669 120.629 119.914 0.076 0.000 2.379 379 V HA -0.161 3.960 4.120 0.002 0.000 0.245 379 V C 2.395 178.568 176.094 0.131 0.000 1.044 379 V CA 1.587 63.975 62.300 0.146 0.000 1.036 379 V CB -0.705 31.281 31.823 0.272 0.000 0.664 379 V HN 0.200 nan 8.190 nan 0.000 0.453 380 A N -0.142 122.768 122.820 0.149 0.000 1.933 380 A HA -0.164 4.157 4.320 0.002 0.000 0.218 380 A C 2.391 179.951 177.584 -0.040 0.000 1.175 380 A CA 2.047 54.165 52.037 0.135 0.000 0.628 380 A CB -0.659 18.498 19.000 0.262 0.000 0.814 380 A HN 0.334 nan 8.150 nan 0.000 0.444 381 V N -0.899 118.942 119.914 -0.123 0.000 2.343 381 V HA -0.316 3.805 4.120 0.002 0.000 0.247 381 V C 2.613 178.549 176.094 -0.264 0.000 1.051 381 V CA 2.067 64.251 62.300 -0.194 0.000 1.036 381 V CB -0.985 30.725 31.823 -0.188 0.000 0.654 381 V HN 0.721 nan 8.190 nan 0.000 0.451 382 C N -0.522 118.546 119.300 -0.387 0.000 2.435 382 C HA -0.103 4.358 4.460 0.002 0.000 0.279 382 C C 2.649 177.224 174.990 -0.691 0.000 1.321 382 C CA 0.869 59.395 59.018 -0.819 0.000 1.752 382 C CB -0.972 25.850 27.740 -1.531 0.000 1.959 382 C HN 0.525 nan 8.230 nan 0.000 0.500 383 M N 0.079 119.551 119.600 -0.212 0.000 2.619 383 M HA 0.016 4.497 4.480 0.002 0.000 0.251 383 M C 0.447 176.754 176.300 0.011 0.000 1.106 383 M CA 0.953 56.313 55.300 0.101 0.000 1.086 383 M CB -0.441 32.298 32.600 0.232 0.000 1.465 383 M HN 0.291 nan 8.290 nan 0.000 0.506 384 D N 1.461 121.809 120.400 -0.087 0.000 2.760 384 D HA -0.146 4.495 4.640 0.002 0.000 0.244 384 D C -1.117 175.159 176.300 -0.040 0.000 1.123 384 D CA 0.402 54.353 54.000 -0.081 0.000 0.719 384 D CB -0.842 39.918 40.800 -0.066 0.000 1.045 384 D HN 0.295 nan 8.370 nan 0.000 0.426 385 L N 0.017 121.215 121.223 -0.041 0.000 2.352 385 L HA 0.464 4.804 4.340 0.002 0.000 0.269 385 L C 0.814 177.627 176.870 -0.095 0.000 1.034 385 L CA -1.064 53.773 54.840 -0.005 0.000 0.806 385 L CB 0.924 43.042 42.059 0.098 0.000 1.244 385 L HN 0.041 nan 8.230 nan 0.000 0.447 386 D N 0.552 120.919 120.400 -0.055 0.000 2.374 386 D HA 0.022 4.663 4.640 0.002 0.000 0.240 386 D C 0.956 177.084 176.300 -0.286 0.000 1.229 386 D CA -0.169 53.763 54.000 -0.114 0.000 0.895 386 D CB 0.914 41.701 40.800 -0.021 0.000 1.046 386 D HN 0.611 nan 8.370 nan 0.000 0.498 387 T N -0.048 114.161 114.554 -0.576 0.000 3.169 387 T HA 0.102 4.453 4.350 0.002 0.000 0.250 387 T C 1.805 176.185 174.700 -0.532 0.000 1.111 387 T CA 0.472 61.842 62.100 -1.217 0.000 1.010 387 T CB -0.008 68.059 68.868 -1.336 0.000 0.984 387 T HN 0.290 nan 8.240 nan 0.000 0.537 388 R N 0.738 121.102 120.500 -0.226 0.000 2.153 388 R HA 0.264 4.605 4.340 0.002 0.000 0.218 388 R C 1.502 177.832 176.300 0.050 0.000 1.072 388 R CA 1.253 57.311 56.100 -0.070 0.000 0.990 388 R CB -0.851 29.416 30.300 -0.055 0.000 0.889 388 R HN 0.534 nan 8.270 nan 0.000 0.452 389 T N -1.162 113.463 114.554 0.119 0.000 2.861 389 T HA 0.306 4.657 4.350 0.002 0.000 0.287 389 T C 1.384 176.272 174.700 0.313 0.000 1.003 389 T CA 0.243 62.450 62.100 0.178 0.000 0.977 389 T CB 1.756 70.688 68.868 0.108 0.000 0.996 389 T HN 0.396 nan 8.240 nan 0.000 0.448 390 T N 1.348 116.039 114.554 0.228 0.000 2.788 390 T HA -0.139 4.212 4.350 0.002 0.000 0.268 390 T C 2.144 176.888 174.700 0.073 0.000 1.044 390 T CA 1.827 64.005 62.100 0.130 0.000 1.139 390 T CB -0.827 68.068 68.868 0.045 0.000 0.867 390 T HN 0.737 nan 8.240 nan 0.000 0.454 391 S N 2.148 117.899 115.700 0.084 0.000 2.500 391 S HA -0.097 4.374 4.470 0.002 0.000 0.239 391 S C 2.141 176.786 174.600 0.076 0.000 0.989 391 S CA 0.998 59.233 58.200 0.058 0.000 0.951 391 S CB -0.964 62.266 63.200 0.049 0.000 0.759 391 S HN 0.808 nan 8.310 nan 0.000 0.523 392 S N 1.668 117.451 115.700 0.139 0.000 2.522 392 S HA 0.204 4.675 4.470 0.002 0.000 0.227 392 S C 0.956 175.635 174.600 0.133 0.000 0.986 392 S CA 0.266 58.557 58.200 0.152 0.000 0.929 392 S CB -0.992 62.342 63.200 0.223 0.000 0.769 392 S HN 0.646 nan 8.310 nan 0.000 0.529 393 L N 0.941 122.204 121.223 0.067 0.000 3.634 393 L HA -0.171 4.170 4.340 0.002 0.000 0.423 393 L C 1.571 178.450 176.870 0.016 0.000 1.253 393 L CA 0.653 55.475 54.840 -0.030 0.000 0.885 393 L CB -2.442 39.612 42.059 -0.009 0.000 1.789 393 L HN 0.738 nan 8.230 nan 0.000 0.904 394 W N -0.154 121.157 121.300 0.019 0.000 2.388 394 W HA -0.122 4.539 4.660 0.001 0.000 0.294 394 W C 1.733 178.269 176.519 0.029 0.000 1.212 394 W CA 1.221 58.581 57.345 0.024 0.000 1.271 394 W CB -0.671 28.800 29.460 0.019 0.000 1.126 394 W HN 0.272 nan 8.180 nan 0.000 0.535 395 K N 1.141 121.179 120.400 -0.604 0.000 2.026 395 K HA -0.175 4.146 4.320 0.002 0.000 0.208 395 K C 1.528 178.018 176.600 -0.185 0.000 1.048 395 K CA 2.446 58.408 56.287 -0.541 0.000 0.929 395 K CB -0.389 31.619 32.500 -0.820 0.000 0.713 395 K HN 0.053 nan 8.250 nan 0.000 0.439 396 D N 0.615 120.915 120.400 -0.166 0.000 2.117 396 D HA -0.127 4.514 4.640 0.002 0.000 0.197 396 D C 1.682 177.980 176.300 -0.003 0.000 0.987 396 D CA 1.221 55.175 54.000 -0.077 0.000 0.829 396 D CB 0.025 40.784 40.800 -0.069 0.000 0.961 396 D HN 0.125 nan 8.370 nan 0.000 0.460 397 K N 0.432 120.855 120.400 0.039 0.000 2.057 397 K HA -0.005 4.316 4.320 0.002 0.000 0.206 397 K C 2.202 178.870 176.600 0.113 0.000 1.050 397 K CA 1.089 57.426 56.287 0.084 0.000 0.935 397 K CB -0.132 32.437 32.500 0.116 0.000 0.715 397 K HN 0.088 nan 8.250 nan 0.000 0.439 398 A N 1.596 124.506 122.820 0.150 0.000 1.877 398 A HA -0.122 4.199 4.320 0.002 0.000 0.216 398 A C 2.397 180.068 177.584 0.144 0.000 1.186 398 A CA 1.846 53.998 52.037 0.191 0.000 0.620 398 A CB -0.795 18.356 19.000 0.251 0.000 0.822 398 A HN 0.328 nan 8.150 nan 0.000 0.443 399 A N -0.462 122.405 122.820 0.079 0.000 1.892 399 A HA -0.085 4.236 4.320 0.002 0.000 0.218 399 A C 2.244 179.847 177.584 0.031 0.000 1.188 399 A CA 2.044 54.101 52.037 0.034 0.000 0.631 399 A CB -1.104 17.880 19.000 -0.027 0.000 0.822 399 A HN 0.451 nan 8.150 nan 0.000 0.447 400 V N 0.299 120.236 119.914 0.038 0.000 2.332 400 V HA -0.220 3.901 4.120 0.002 0.000 0.248 400 V C 2.517 178.648 176.094 0.063 0.000 1.055 400 V CA 2.168 64.496 62.300 0.046 0.000 1.038 400 V CB -0.741 31.116 31.823 0.057 0.000 0.651 400 V HN 0.525 nan 8.190 nan 0.000 0.450 401 E N -0.199 120.057 120.200 0.094 0.000 2.204 401 E HA -0.079 4.272 4.350 0.002 0.000 0.194 401 E C 2.108 178.753 176.600 0.076 0.000 0.989 401 E CA 0.980 57.453 56.400 0.121 0.000 0.824 401 E CB -0.226 29.535 29.700 0.102 0.000 0.756 401 E HN 0.589 nan 8.360 nan 0.000 0.477 402 I N 1.425 122.059 120.570 0.107 0.000 2.252 402 I HA -0.228 3.943 4.170 0.002 0.000 0.245 402 I C 2.079 178.185 176.117 -0.019 0.000 1.102 402 I CA 0.764 62.131 61.300 0.112 0.000 1.385 402 I CB -0.242 37.869 38.000 0.186 0.000 1.064 402 I HN 0.072 nan 8.210 nan 0.000 0.414 403 N N 0.428 119.114 118.700 -0.024 0.000 2.244 403 N HA -0.112 4.629 4.740 0.002 0.000 0.183 403 N C 1.962 177.435 175.510 -0.062 0.000 1.016 403 N CA 1.106 54.122 53.050 -0.056 0.000 0.866 403 N CB 0.107 38.572 38.487 -0.036 0.000 0.980 403 N HN 0.166 nan 8.380 nan 0.000 0.430 404 V N 1.827 121.704 119.914 -0.061 0.000 2.358 404 V HA -0.193 3.928 4.120 0.002 0.000 0.246 404 V C 2.502 178.467 176.094 -0.215 0.000 1.047 404 V CA 1.765 63.993 62.300 -0.119 0.000 1.035 404 V CB -0.771 30.974 31.823 -0.130 0.000 0.658 404 V HN 0.264 nan 8.190 nan 0.000 0.452 405 A N -0.291 122.352 122.820 -0.295 0.000 1.902 405 A HA -0.166 4.155 4.320 0.002 0.000 0.217 405 A C 2.405 179.899 177.584 -0.151 0.000 1.181 405 A CA 2.117 53.914 52.037 -0.401 0.000 0.623 405 A CB -0.679 17.766 19.000 -0.925 0.000 0.818 405 A HN 0.327 nan 8.150 nan 0.000 0.443 406 V N -0.029 119.820 119.914 -0.108 0.000 2.261 406 V HA -0.271 3.850 4.120 0.002 0.000 0.246 406 V C 2.596 178.682 176.094 -0.014 0.000 1.047 406 V CA 2.085 64.354 62.300 -0.052 0.000 1.015 406 V CB -0.771 30.947 31.823 -0.176 0.000 0.642 406 V HN 0.577 nan 8.190 nan 0.000 0.446 407 L N -0.515 120.676 121.223 -0.054 0.000 2.012 407 L HA -0.244 4.097 4.340 0.002 0.000 0.210 407 L C 2.626 179.508 176.870 0.021 0.000 1.073 407 L CA 2.275 57.103 54.840 -0.021 0.000 0.748 407 L CB -0.809 41.238 42.059 -0.021 0.000 0.891 407 L HN 0.516 nan 8.230 nan 0.000 0.431 408 H N -0.621 118.395 119.070 -0.090 0.000 2.353 408 H HA -0.134 4.423 4.556 0.002 0.000 0.300 408 H C 2.310 177.609 175.328 -0.048 0.000 1.090 408 H CA 1.938 57.923 56.048 -0.105 0.000 1.327 408 H CB 0.025 29.658 29.762 -0.214 0.000 1.383 408 H HN 0.146 nan 8.280 nan 0.000 0.508 409 S N -0.566 115.036 115.700 -0.164 0.000 2.368 409 S HA -0.124 4.347 4.470 0.002 0.000 0.224 409 S C 1.793 176.339 174.600 -0.090 0.000 1.029 409 S CA 1.169 59.275 58.200 -0.158 0.000 0.988 409 S CB -0.429 62.780 63.200 0.016 0.000 0.838 409 S HN 0.451 nan 8.310 nan 0.000 0.462 410 Y N 2.062 122.286 120.300 -0.125 0.000 2.242 410 Y HA -0.062 4.489 4.550 0.002 0.000 0.291 410 Y C 2.644 178.485 175.900 -0.098 0.000 1.137 410 Y CA 0.846 58.902 58.100 -0.075 0.000 1.181 410 Y CB -0.562 37.882 38.460 -0.027 0.000 0.989 410 Y HN 0.293 nan 8.280 nan 0.000 0.527 411 Q N -0.832 118.981 119.800 0.022 0.000 2.119 411 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 411 Q C 2.189 178.122 176.000 -0.112 0.000 0.972 411 Q CA 1.414 57.190 55.803 -0.045 0.000 0.847 411 Q CB -0.364 28.345 28.738 -0.050 0.000 0.903 411 Q HN 0.385 nan 8.270 nan 0.000 0.433 412 L N 0.302 121.399 121.223 -0.211 0.000 2.056 412 L HA -0.051 4.290 4.340 0.002 0.000 0.207 412 L C 1.945 178.727 176.870 -0.148 0.000 1.078 412 L CA 1.914 56.622 54.840 -0.221 0.000 0.749 412 L CB -0.549 41.288 42.059 -0.370 0.000 0.901 412 L HN 0.093 nan 8.230 nan 0.000 0.433 413 A N -1.279 121.448 122.820 -0.155 0.000 2.235 413 A HA -0.009 4.312 4.320 0.002 0.000 0.208 413 A C 0.801 178.323 177.584 -0.104 0.000 1.172 413 A CA 0.292 52.246 52.037 -0.139 0.000 0.786 413 A CB -0.361 18.517 19.000 -0.203 0.000 0.804 413 A HN 0.439 nan 8.150 nan 0.000 0.479 414 K N -1.262 119.088 120.400 -0.083 0.000 3.125 414 K HA -0.126 4.195 4.320 0.002 0.000 0.268 414 K C -0.612 175.960 176.600 -0.046 0.000 1.078 414 K CA 0.812 57.063 56.287 -0.060 0.000 0.775 414 K CB -2.743 29.723 32.500 -0.057 0.000 1.253 414 K HN 0.302 nan 8.250 nan 0.000 0.486 415 V N 1.248 121.147 119.914 -0.026 0.000 2.417 415 V HA 0.174 4.295 4.120 0.002 0.000 0.291 415 V C 0.842 177.007 176.094 0.118 0.000 1.024 415 V CA -0.681 61.638 62.300 0.031 0.000 0.861 415 V CB 1.944 33.756 31.823 -0.018 0.000 0.985 415 V HN 0.277 nan 8.190 nan 0.000 0.436 416 T N 6.255 120.841 114.554 0.053 0.000 2.905 416 T HA 0.306 4.657 4.350 0.002 0.000 0.299 416 T C -0.284 174.477 174.700 0.102 0.000 1.024 416 T CA 0.984 63.053 62.100 -0.051 0.000 1.151 416 T CB -0.107 68.607 68.868 -0.258 0.000 0.987 416 T HN 0.533 nan 8.240 nan 0.000 0.535 417 I N 3.229 123.819 120.570 0.033 0.000 2.842 417 I HA 0.623 4.794 4.170 0.002 0.000 0.297 417 I C -1.488 174.675 176.117 0.078 0.000 1.380 417 I CA -0.806 60.556 61.300 0.103 0.000 1.018 417 I CB 2.055 40.070 38.000 0.026 0.000 1.311 417 I HN 0.437 nan 8.210 nan 0.000 0.439 418 V N 6.049 126.062 119.914 0.164 0.000 2.588 418 V HA 0.575 4.696 4.120 0.002 0.000 0.304 418 V C -1.153 175.003 176.094 0.104 0.000 1.042 418 V CA -0.272 62.118 62.300 0.151 0.000 0.877 418 V CB 2.021 34.012 31.823 0.280 0.000 0.996 418 V HN 0.909 nan 8.190 nan 0.000 0.425 419 D N 4.158 124.596 120.400 0.062 0.000 2.344 419 D HA 0.176 4.817 4.640 0.002 0.000 0.244 419 D C 1.330 177.637 176.300 0.011 0.000 1.134 419 D CA 0.188 54.211 54.000 0.039 0.000 0.930 419 D CB 0.514 41.313 40.800 -0.001 0.000 1.175 419 D HN 0.740 nan 8.370 nan 0.000 0.437 420 H N 0.314 119.318 119.070 -0.111 0.000 2.457 420 H HA -0.171 4.386 4.556 0.002 0.000 0.297 420 H C 0.929 176.149 175.328 -0.181 0.000 1.092 420 H CA 1.434 57.376 56.048 -0.177 0.000 1.309 420 H CB -0.568 29.033 29.762 -0.268 0.000 1.382 420 H HN 0.539 nan 8.280 nan 0.000 0.535 421 H N 1.079 119.953 119.070 -0.327 0.000 2.333 421 H HA 0.153 4.710 4.556 0.002 0.000 0.302 421 H C 2.551 177.852 175.328 -0.044 0.000 1.075 421 H CA 1.283 57.225 56.048 -0.177 0.000 1.348 421 H CB -0.291 29.335 29.762 -0.228 0.000 1.393 421 H HN 0.514 nan 8.280 nan 0.000 0.509 422 A N 1.431 124.300 122.820 0.082 0.000 1.902 422 A HA -0.073 4.248 4.320 0.002 0.000 0.217 422 A C 2.695 180.345 177.584 0.110 0.000 1.181 422 A CA 1.734 53.824 52.037 0.088 0.000 0.623 422 A CB -0.816 18.229 19.000 0.075 0.000 0.818 422 A HN 0.424 nan 8.150 nan 0.000 0.443 423 A N -0.170 122.714 122.820 0.108 0.000 1.877 423 A HA -0.119 4.202 4.320 0.002 0.000 0.216 423 A C 2.453 180.125 177.584 0.146 0.000 1.186 423 A CA 2.635 54.752 52.037 0.133 0.000 0.620 423 A CB -1.449 17.619 19.000 0.114 0.000 0.822 423 A HN 0.755 nan 8.150 nan 0.000 0.443 424 T N -2.076 112.548 114.554 0.116 0.000 2.867 424 T HA 0.116 4.467 4.350 0.002 0.000 0.268 424 T C 1.934 176.755 174.700 0.201 0.000 1.057 424 T CA 1.504 63.695 62.100 0.151 0.000 1.136 424 T CB -0.533 68.395 68.868 0.101 0.000 0.874 424 T HN 0.547 nan 8.240 nan 0.000 0.466 425 A N 2.343 125.258 122.820 0.158 0.000 1.930 425 A HA -0.021 4.300 4.320 0.002 0.000 0.217 425 A C 2.749 180.419 177.584 0.143 0.000 1.175 425 A CA 2.142 54.263 52.037 0.140 0.000 0.627 425 A CB -1.113 17.951 19.000 0.108 0.000 0.815 425 A HN 0.731 nan 8.150 nan 0.000 0.443 426 S N -1.427 114.367 115.700 0.157 0.000 2.402 426 S HA -0.133 4.338 4.470 0.002 0.000 0.229 426 S C 1.814 176.531 174.600 0.195 0.000 1.021 426 S CA 1.263 59.556 58.200 0.155 0.000 0.974 426 S CB -0.700 62.596 63.200 0.161 0.000 0.800 426 S HN 0.517 nan 8.310 nan 0.000 0.484 427 F N 1.714 121.719 119.950 0.093 0.000 2.259 427 F HA 0.093 4.621 4.527 0.002 0.000 0.298 427 F C 2.288 178.170 175.800 0.136 0.000 1.088 427 F CA 1.104 59.172 58.000 0.114 0.000 1.358 427 F CB -0.155 38.892 39.000 0.078 0.000 1.040 427 F HN 0.111 nan 8.300 nan 0.000 0.505 428 M N 0.118 119.788 119.600 0.117 0.000 2.175 428 M HA -0.158 4.323 4.480 0.002 0.000 0.264 428 M C 2.129 178.400 176.300 -0.047 0.000 1.063 428 M CA 1.397 56.712 55.300 0.024 0.000 1.119 428 M CB -1.087 31.573 32.600 0.100 0.000 1.377 428 M HN 0.058 nan 8.290 nan 0.000 0.415 429 K N -0.204 120.196 120.400 0.002 0.000 2.097 429 K HA -0.188 4.133 4.320 0.002 0.000 0.205 429 K C 1.953 178.528 176.600 -0.042 0.000 1.050 429 K CA 1.656 57.940 56.287 -0.006 0.000 0.938 429 K CB -0.581 31.940 32.500 0.034 0.000 0.718 429 K HN 0.373 nan 8.250 nan 0.000 0.442 430 H N 0.095 119.065 119.070 -0.166 0.000 2.353 430 H HA -0.006 4.551 4.556 0.002 0.000 0.300 430 H C 1.679 176.831 175.328 -0.294 0.000 1.090 430 H CA 2.168 58.087 56.048 -0.214 0.000 1.327 430 H CB -0.189 29.408 29.762 -0.274 0.000 1.383 430 H HN 0.167 nan 8.280 nan 0.000 0.508 431 L N 0.155 121.064 121.223 -0.522 0.000 2.042 431 L HA -0.176 4.165 4.340 0.002 0.000 0.210 431 L C 2.666 179.360 176.870 -0.294 0.000 1.076 431 L CA 1.965 56.523 54.840 -0.471 0.000 0.749 431 L CB -0.520 41.331 42.059 -0.347 0.000 0.893 431 L HN 0.506 nan 8.230 nan 0.000 0.432 432 E N 0.298 120.377 120.200 -0.201 0.000 2.072 432 E HA -0.224 4.127 4.350 0.002 0.000 0.191 432 E C 1.915 178.435 176.600 -0.133 0.000 0.985 432 E CA 1.222 57.545 56.400 -0.129 0.000 0.801 432 E CB 0.112 29.764 29.700 -0.079 0.000 0.750 432 E HN 0.441 nan 8.360 nan 0.000 0.452 433 N N 0.888 119.500 118.700 -0.147 0.000 2.120 433 N HA -0.155 4.586 4.740 0.002 0.000 0.188 433 N C 1.626 177.050 175.510 -0.143 0.000 1.024 433 N CA 1.116 54.100 53.050 -0.109 0.000 0.852 433 N CB -0.231 38.222 38.487 -0.057 0.000 1.003 433 N HN 0.254 nan 8.380 nan 0.000 0.424 434 E N 0.598 120.631 120.200 -0.278 0.000 2.152 434 E HA -0.142 4.209 4.350 0.002 0.000 0.192 434 E C 1.860 178.358 176.600 -0.169 0.000 0.983 434 E CA 0.516 56.755 56.400 -0.269 0.000 0.818 434 E CB -0.123 29.304 29.700 -0.456 0.000 0.758 434 E HN 0.314 nan 8.360 nan 0.000 0.467 435 Q N 1.503 121.209 119.800 -0.155 0.000 2.124 435 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 435 Q C 1.739 177.690 176.000 -0.082 0.000 0.977 435 Q CA 1.671 57.411 55.803 -0.104 0.000 0.850 435 Q CB 0.038 28.720 28.738 -0.092 0.000 0.901 435 Q HN 0.144 nan 8.270 nan 0.000 0.429 436 K N -0.935 119.419 120.400 -0.078 0.000 2.062 436 K HA 0.052 4.373 4.320 0.002 0.000 0.205 436 K C 2.020 178.592 176.600 -0.048 0.000 1.051 436 K CA 0.982 57.236 56.287 -0.056 0.000 0.941 436 K CB -0.147 32.326 32.500 -0.046 0.000 0.719 436 K HN 0.217 nan 8.250 nan 0.000 0.440 437 A N 1.356 124.147 122.820 -0.048 0.000 1.897 437 A HA -0.058 4.263 4.320 0.002 0.000 0.215 437 A C 1.769 179.330 177.584 -0.038 0.000 1.181 437 A CA 1.137 53.158 52.037 -0.027 0.000 0.620 437 A CB -0.020 18.983 19.000 0.005 0.000 0.821 437 A HN 0.164 nan 8.150 nan 0.000 0.443 438 R N -2.509 117.954 120.500 -0.061 0.000 2.531 438 R HA 0.272 4.613 4.340 0.002 0.000 0.316 438 R C 0.823 177.086 176.300 -0.062 0.000 0.955 438 R CA 0.478 56.544 56.100 -0.057 0.000 1.120 438 R CB 0.649 30.910 30.300 -0.065 0.000 1.361 438 R HN 0.676 nan 8.270 nan 0.000 0.534 439 G N 0.989 109.744 108.800 -0.074 0.000 2.160 439 G HA2 -0.193 3.768 3.960 0.002 0.000 0.244 439 G HA3 -0.193 3.768 3.960 0.002 0.000 0.244 439 G C 0.209 175.069 174.900 -0.066 0.000 1.022 439 G CA 0.135 45.183 45.100 -0.087 0.000 0.741 439 G HN 0.723 nan 8.290 nan 0.000 0.508 440 G N -2.471 106.302 108.800 -0.044 0.000 2.320 440 G HA2 0.567 4.528 3.960 0.002 0.000 0.297 440 G HA3 0.567 4.528 3.960 0.002 0.000 0.297 440 G C -0.899 174.005 174.900 0.006 0.000 1.344 440 G CA 0.402 45.513 45.100 0.017 0.000 0.851 440 G HN 1.961 nan 8.290 nan 0.000 0.567 441 C N 1.763 121.105 119.300 0.070 0.000 2.924 441 C HA 0.678 5.139 4.460 0.002 0.000 0.400 441 C C -2.661 172.284 174.990 -0.076 0.000 1.032 441 C CA -1.030 57.966 59.018 -0.036 0.000 1.236 441 C CB 1.353 29.009 27.740 -0.139 0.000 1.660 441 C HN 0.708 nan 8.230 nan 0.000 0.510 442 P HA 0.427 nan 4.420 nan 0.000 0.271 442 P C -0.691 176.482 177.300 -0.211 0.000 1.226 442 P CA 0.536 63.189 63.100 -0.745 0.000 0.765 442 P CB 1.150 32.196 31.700 -1.091 0.000 0.835 443 A N 2.710 125.492 122.820 -0.064 0.000 2.488 443 A HA 0.404 4.725 4.320 0.002 0.000 0.298 443 A C -1.070 176.572 177.584 0.097 0.000 1.044 443 A CA -0.555 51.541 52.037 0.097 0.000 0.693 443 A CB 1.262 20.442 19.000 0.301 0.000 1.272 443 A HN 0.442 nan 8.150 nan 0.000 0.402 444 D N 2.130 122.573 120.400 0.072 0.000 2.443 444 D HA 0.133 4.774 4.640 0.002 0.000 0.221 444 D C 0.847 177.278 176.300 0.218 0.000 1.097 444 D CA -0.472 53.601 54.000 0.122 0.000 0.865 444 D CB 0.382 41.192 40.800 0.016 0.000 1.034 444 D HN 0.615 nan 8.370 nan 0.000 0.511 445 W N 4.291 125.631 121.300 0.067 0.000 2.304 445 W HA -0.328 4.334 4.660 0.002 0.000 0.315 445 W C 1.944 178.496 176.519 0.055 0.000 1.233 445 W CA 2.454 59.826 57.345 0.045 0.000 1.261 445 W CB 0.014 29.479 29.460 0.010 0.000 1.150 445 W HN 0.559 nan 8.180 nan 0.000 0.494 446 A N -1.376 121.738 122.820 0.490 0.000 2.019 446 A HA -0.194 4.127 4.320 0.002 0.000 0.219 446 A C 1.429 179.076 177.584 0.106 0.000 1.164 446 A CA 1.620 53.858 52.037 0.334 0.000 0.644 446 A CB -1.210 18.021 19.000 0.385 0.000 0.805 446 A HN 0.545 nan 8.150 nan 0.000 0.449 447 W N -1.075 120.185 121.300 -0.067 0.000 2.872 447 W HA 0.225 4.886 4.660 0.001 0.000 0.266 447 W C 1.786 178.181 176.519 -0.208 0.000 1.276 447 W CA -0.226 57.052 57.345 -0.111 0.000 1.471 447 W CB -0.019 29.399 29.460 -0.070 0.000 1.071 447 W HN 0.128 nan 8.180 nan 0.000 0.619 448 I N -0.167 120.349 120.570 -0.089 0.000 2.333 448 I HA -0.070 4.101 4.170 0.002 0.000 0.246 448 I C 0.723 176.633 176.117 -0.345 0.000 1.106 448 I CA 0.758 61.874 61.300 -0.305 0.000 1.411 448 I CB -1.491 36.256 38.000 -0.423 0.000 1.082 448 I HN -0.423 nan 8.210 nan 0.000 0.420 449 V N 4.890 124.516 119.914 -0.480 0.000 2.529 449 V HA 0.058 4.179 4.120 0.002 0.000 0.292 449 V C -1.721 174.188 176.094 -0.309 0.000 1.028 449 V CA -0.998 61.011 62.300 -0.486 0.000 1.074 449 V CB 0.046 31.339 31.823 -0.883 0.000 0.958 449 V HN 0.185 nan 8.190 nan 0.000 0.481 450 P HA 0.129 nan 4.420 nan 0.000 0.269 450 P C -1.976 175.186 177.300 -0.230 0.000 1.215 450 P CA -1.364 61.605 63.100 -0.218 0.000 0.780 450 P CB 0.205 31.785 31.700 -0.200 0.000 0.898 451 P HA -0.026 nan 4.420 nan 0.000 0.225 451 P C 0.506 177.686 177.300 -0.199 0.000 1.148 451 P CA 1.216 64.188 63.100 -0.214 0.000 0.779 451 P CB 0.057 31.625 31.700 -0.220 0.000 0.780 452 I N -6.640 113.775 120.570 -0.259 0.000 2.730 452 I HA 0.463 4.634 4.170 0.002 0.000 0.298 452 I C -0.166 175.822 176.117 -0.215 0.000 1.089 452 I CA -1.221 59.942 61.300 -0.228 0.000 1.041 452 I CB 2.082 39.929 38.000 -0.255 0.000 1.235 452 I HN -0.388 nan 8.210 nan 0.000 0.423 453 S N 2.451 118.082 115.700 -0.115 0.000 3.581 453 S HA -0.188 4.283 4.470 0.002 0.000 0.354 453 S C 1.352 175.914 174.600 -0.063 0.000 1.059 453 S CA 0.777 58.949 58.200 -0.046 0.000 1.060 453 S CB -1.668 61.578 63.200 0.076 0.000 0.908 453 S HN 1.253 nan 8.310 nan 0.000 0.475 454 G N 2.311 111.048 108.800 -0.106 0.000 2.553 454 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 454 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 454 G C 1.468 176.229 174.900 -0.231 0.000 1.195 454 G CA 1.450 46.498 45.100 -0.087 0.000 0.779 454 G HN 1.276 nan 8.290 nan 0.000 0.577 455 S N 0.304 115.595 115.700 -0.681 0.000 2.547 455 S HA 0.137 4.608 4.470 0.002 0.000 0.235 455 S C 2.054 176.553 174.600 -0.169 0.000 0.980 455 S CA 0.637 58.261 58.200 -0.960 0.000 0.941 455 S CB -0.226 62.283 63.200 -1.152 0.000 0.763 455 S HN 0.320 nan 8.310 nan 0.000 0.532 456 L N 1.893 123.090 121.223 -0.045 0.000 2.554 456 L HA 0.160 4.501 4.340 0.002 0.000 0.226 456 L C 1.181 178.169 176.870 0.196 0.000 1.137 456 L CA 0.404 55.309 54.840 0.109 0.000 0.863 456 L CB -0.830 41.325 42.059 0.160 0.000 0.985 456 L HN 0.478 nan 8.230 nan 0.000 0.451 457 T N -4.379 110.273 114.554 0.163 0.000 2.925 457 T HA 0.331 4.682 4.350 0.002 0.000 0.285 457 T C -1.738 173.115 174.700 0.255 0.000 1.021 457 T CA -1.979 60.237 62.100 0.193 0.000 1.042 457 T CB 2.020 70.955 68.868 0.111 0.000 1.037 457 T HN -0.210 nan 8.240 nan 0.000 0.481 458 P HA -0.066 nan 4.420 nan 0.000 0.221 458 P C 1.813 179.300 177.300 0.312 0.000 1.150 458 P CA 0.979 64.267 63.100 0.313 0.000 0.800 458 P CB -0.319 31.514 31.700 0.223 0.000 0.787 459 V N -3.633 116.416 119.914 0.225 0.000 2.594 459 V HA -0.198 3.923 4.120 0.002 0.000 0.253 459 V C 2.352 178.530 176.094 0.141 0.000 1.069 459 V CA 1.252 63.660 62.300 0.180 0.000 1.082 459 V CB -2.237 29.631 31.823 0.076 0.000 0.680 459 V HN -0.119 nan 8.190 nan 0.000 0.469 460 F N 1.923 121.829 119.950 -0.073 0.000 2.161 460 F HA -0.145 4.383 4.527 0.001 0.000 0.300 460 F C 2.429 178.335 175.800 0.176 0.000 1.089 460 F CA 2.200 60.157 58.000 -0.072 0.000 1.282 460 F CB -0.312 38.512 39.000 -0.294 0.000 1.010 460 F HN 0.290 nan 8.300 nan 0.000 0.485 461 H N -0.856 118.569 119.070 0.591 0.000 2.533 461 H HA 0.111 4.668 4.556 0.002 0.000 0.271 461 H C 0.225 175.814 175.328 0.435 0.000 1.000 461 H CA 0.261 56.614 56.048 0.508 0.000 1.149 461 H CB -0.248 29.777 29.762 0.439 0.000 1.375 461 H HN 0.267 nan 8.280 nan 0.000 0.582 462 Q N 1.855 121.932 119.800 0.463 0.000 2.347 462 Q HA 0.174 4.515 4.340 0.002 0.000 0.262 462 Q C -0.644 175.584 176.000 0.379 0.000 0.980 462 Q CA -0.481 55.540 55.803 0.363 0.000 0.867 462 Q CB 0.904 29.820 28.738 0.296 0.000 1.242 462 Q HN 0.210 nan 8.270 nan 0.000 0.453 463 E N 3.610 123.975 120.200 0.275 0.000 2.392 463 E HA 0.252 4.603 4.350 0.002 0.000 0.264 463 E C -0.414 176.311 176.600 0.208 0.000 1.024 463 E CA 0.319 56.839 56.400 0.200 0.000 0.903 463 E CB 0.816 30.606 29.700 0.149 0.000 0.963 463 E HN 0.610 nan 8.360 nan 0.000 0.432 464 M N 1.185 120.913 119.600 0.214 0.000 2.658 464 M HA 0.467 4.948 4.480 0.002 0.000 0.295 464 M C -1.132 175.279 176.300 0.186 0.000 1.248 464 M CA -1.121 54.316 55.300 0.228 0.000 0.843 464 M CB 2.302 35.093 32.600 0.317 0.000 1.749 464 M HN 0.144 nan 8.290 nan 0.000 0.464 465 V N 1.126 121.165 119.914 0.208 0.000 2.487 465 V HA 0.384 4.505 4.120 0.002 0.000 0.298 465 V C -0.796 175.452 176.094 0.257 0.000 1.028 465 V CA -0.759 61.695 62.300 0.256 0.000 0.860 465 V CB 1.654 33.673 31.823 0.326 0.000 0.991 465 V HN 0.877 nan 8.190 nan 0.000 0.427 466 N N 3.834 122.670 118.700 0.226 0.000 2.408 466 N HA 0.666 5.407 4.740 0.002 0.000 0.280 466 N C -1.578 174.070 175.510 0.230 0.000 1.002 466 N CA -0.369 52.746 53.050 0.108 0.000 0.907 466 N CB 1.406 39.949 38.487 0.093 0.000 1.161 466 N HN 0.736 nan 8.380 nan 0.000 0.488 467 Y N 1.079 121.423 120.300 0.074 0.000 2.656 467 Y HA 0.451 5.002 4.550 0.001 0.000 0.334 467 Y C -1.826 174.140 175.900 0.111 0.000 1.179 467 Y CA -1.428 56.730 58.100 0.096 0.000 1.050 467 Y CB 0.659 39.170 38.460 0.084 0.000 1.308 467 Y HN 0.294 nan 8.280 nan 0.000 0.456 468 F N 3.279 123.328 119.950 0.165 0.000 2.410 468 F HA 0.770 5.298 4.527 0.002 0.000 0.349 468 F C -1.427 174.441 175.800 0.114 0.000 1.117 468 F CA -0.682 57.360 58.000 0.069 0.000 1.104 468 F CB 0.576 39.604 39.000 0.047 0.000 1.122 468 F HN 0.503 nan 8.300 nan 0.000 0.483 469 L N 4.802 125.646 121.223 -0.631 0.000 2.354 469 L HA 0.542 4.883 4.340 0.002 0.000 0.264 469 L C -0.524 175.856 176.870 -0.816 0.000 1.008 469 L CA -0.973 53.615 54.840 -0.421 0.000 0.819 469 L CB 2.160 44.101 42.059 -0.197 0.000 1.339 469 L HN 0.564 nan 8.230 nan 0.000 0.420 470 S N 1.410 116.903 115.700 -0.345 0.000 2.536 470 S HA 0.657 5.128 4.470 0.002 0.000 0.298 470 S C -2.620 171.938 174.600 -0.069 0.000 1.083 470 S CA -1.476 56.597 58.200 -0.211 0.000 0.995 470 S CB 1.966 65.221 63.200 0.091 0.000 1.058 470 S HN 0.223 nan 8.310 nan 0.000 0.488 471 P HA 0.364 nan 4.420 nan 0.000 0.267 471 P C -1.235 175.870 177.300 -0.325 0.000 1.201 471 P CA 0.099 63.083 63.100 -0.194 0.000 0.775 471 P CB 0.466 32.026 31.700 -0.234 0.000 0.854 472 A N 1.376 123.995 122.820 -0.334 0.000 2.610 472 A HA 0.685 5.006 4.320 0.002 0.000 0.291 472 A C -1.691 175.682 177.584 -0.353 0.000 1.086 472 A CA -0.501 51.324 52.037 -0.353 0.000 0.677 472 A CB 0.748 19.545 19.000 -0.339 0.000 1.278 472 A HN 0.326 nan 8.150 nan 0.000 0.414 473 F N 1.039 120.928 119.950 -0.101 0.000 2.420 473 F HA 0.670 5.198 4.527 0.001 0.000 0.342 473 F C 0.988 176.756 175.800 -0.053 0.000 1.113 473 F CA -0.017 57.941 58.000 -0.070 0.000 1.059 473 F CB 1.827 40.735 39.000 -0.153 0.000 1.128 473 F HN 0.523 nan 8.300 nan 0.000 0.475 474 R N 2.191 122.793 120.500 0.171 0.000 2.837 474 R HA 0.431 4.772 4.340 0.002 0.000 0.271 474 R C -1.437 174.924 176.300 0.102 0.000 0.993 474 R CA -1.221 54.928 56.100 0.083 0.000 0.931 474 R CB 1.932 32.309 30.300 0.128 0.000 1.206 474 R HN 0.573 nan 8.270 nan 0.000 0.474 475 Y N 1.268 121.668 120.300 0.167 0.000 2.314 475 Y HA 0.105 4.656 4.550 0.002 0.000 0.334 475 Y C 0.743 176.678 175.900 0.060 0.000 1.266 475 Y CA -0.050 58.143 58.100 0.156 0.000 1.391 475 Y CB 1.121 39.743 38.460 0.270 0.000 1.306 475 Y HN 0.451 nan 8.280 nan 0.000 0.558 476 Q N 1.835 121.740 119.800 0.173 0.000 2.462 476 Q HA 0.545 4.886 4.340 0.002 0.000 0.285 476 Q C -3.069 172.864 176.000 -0.113 0.000 1.035 476 Q CA -2.347 53.467 55.803 0.019 0.000 0.799 476 Q CB 2.011 30.762 28.738 0.022 0.000 1.452 476 Q HN 0.321 nan 8.270 nan 0.000 0.404 477 P HA 0.114 nan 4.420 nan 0.000 0.274 477 P C -0.786 176.266 177.300 -0.414 0.000 1.231 477 P CA -0.164 62.751 63.100 -0.308 0.000 0.790 477 P CB 0.566 32.100 31.700 -0.275 0.000 0.951 478 D N 2.854 122.873 120.400 -0.634 0.000 2.472 478 D HA -0.011 4.630 4.640 0.002 0.000 0.237 478 D C -0.915 174.786 176.300 -0.998 0.000 1.141 478 D CA -0.683 52.695 54.000 -1.037 0.000 0.875 478 D CB 0.357 40.043 40.800 -1.856 0.000 1.192 478 D HN 0.333 nan 8.370 nan 0.000 0.450 479 P HA -0.095 nan 4.420 nan 0.000 0.225 479 P C 0.245 177.195 177.300 -0.583 0.000 1.148 479 P CA 0.927 63.613 63.100 -0.690 0.000 0.779 479 P CB 0.121 31.349 31.700 -0.786 0.000 0.780 480 W N 0.000 120.897 121.300 -0.671 0.000 2.388 480 W HA 0.000 4.661 4.660 0.002 0.000 0.303 480 W CA 0.000 57.111 57.345 -0.390 0.000 1.226 480 W CB 0.000 29.226 29.460 -0.389 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535