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 1ph1_1_A DATA FIRST_RESID 35 DATA SEQUENCE KYEYVELAKA SLTSAQPQHF YAVVIDATFP YKTNQERYIC SLKIVDPTLY DATA SEQUENCE LKQXXXXXDA SDYATLVLYA KRFEDLPIIH RAGDIIRVHR ATLRLYNGQR DATA SEQUENCE QFNANVFYSS SWALFSTDKR SVTQEINNQD AVSDTTPFSF SSKHATIEKN DATA SEQUENCE EISILQNLRK WANQYFSSYS VISSDMYTAL NKAQAQKGDF DVVAKILQVH DATA SEQUENCE ELDEYTNELK LKDASGQVFY TLSLKLKFPH VRTGEVVRIR SATYDETSTQ DATA SEQUENCE KKVLILSHYS NIITFIQSSK LAKELRAKIQ DDHSVEVASL KKNVSLNAVV DATA SEQUENCE LTEVDKKHAA LPSTSLQDLF HHADSDKELQ AQDTFRTQFY VTKIEPSDVK DATA SEQUENCE EWVKGYDRKT KKSSSLKGAS GKGDNIFQVQ FLVKDASTQL NNNTYRVLLY DATA SEQUENCE TQDGLGANFF NVKADNLHKN ADARKKLEDS AELLTKFNSY VDAVVERRNG DATA SEQUENCE FYLIKDTKLI Y 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.399 176.600 -0.335 0.000 0.988 35 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 35 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 36 Y N 1.360 121.521 120.300 -0.232 0.000 2.377 36 Y HA 0.351 4.904 4.550 0.005 0.000 0.339 36 Y C -0.169 175.491 175.900 -0.400 0.000 1.011 36 Y CA -0.730 57.105 58.100 -0.440 0.000 1.093 36 Y CB 2.080 40.054 38.460 -0.809 0.000 1.201 36 Y HN 0.508 nan 8.280 nan 0.000 0.455 37 E N 2.337 122.449 120.200 -0.147 0.000 2.081 37 E HA 0.302 4.656 4.350 0.006 0.000 0.276 37 E C -1.779 174.740 176.600 -0.134 0.000 0.950 37 E CA -0.486 55.861 56.400 -0.089 0.000 0.776 37 E CB 0.248 29.939 29.700 -0.014 0.000 1.094 37 E HN 0.397 nan 8.360 nan 0.000 0.402 38 Y N 2.320 122.754 120.300 0.223 0.000 2.316 38 Y HA 0.375 4.928 4.550 0.004 0.000 0.331 38 Y C 0.240 176.247 175.900 0.178 0.000 1.083 38 Y CA -0.541 57.706 58.100 0.245 0.000 1.206 38 Y CB 1.160 39.784 38.460 0.273 0.000 1.195 38 Y HN 0.252 nan 8.280 nan 0.000 0.497 39 V N 4.075 124.178 119.914 0.315 0.000 2.715 39 V HA 0.362 4.486 4.120 0.006 0.000 0.310 39 V C -0.524 175.691 176.094 0.201 0.000 1.054 39 V CA -0.881 61.547 62.300 0.213 0.000 0.928 39 V CB 1.750 33.674 31.823 0.169 0.000 1.007 39 V HN 0.830 nan 8.190 nan 0.000 0.437 40 E N 4.428 124.695 120.200 0.112 0.000 2.354 40 E HA 0.210 4.563 4.350 0.006 0.000 0.269 40 E C 0.936 177.559 176.600 0.037 0.000 1.036 40 E CA -0.246 56.179 56.400 0.043 0.000 0.876 40 E CB 1.249 30.946 29.700 -0.005 0.000 1.009 40 E HN 0.622 nan 8.360 nan 0.000 0.416 41 L N 1.774 122.972 121.223 -0.042 0.000 2.034 41 L HA -0.326 4.017 4.340 0.006 0.000 0.217 41 L C 2.200 179.131 176.870 0.101 0.000 1.077 41 L CA 1.809 56.644 54.840 -0.007 0.000 0.769 41 L CB -0.602 41.396 42.059 -0.102 0.000 0.890 41 L HN 0.657 nan 8.230 nan 0.000 0.435 42 A N -0.580 122.264 122.820 0.039 0.000 2.119 42 A HA -0.108 4.215 4.320 0.006 0.000 0.216 42 A C 2.107 179.713 177.584 0.036 0.000 1.152 42 A CA 1.029 53.085 52.037 0.032 0.000 0.708 42 A CB -0.179 18.826 19.000 0.008 0.000 0.805 42 A HN 0.371 nan 8.150 nan 0.000 0.460 43 K N -0.112 120.316 120.400 0.047 0.000 2.374 43 K HA 0.346 4.669 4.320 0.006 0.000 0.196 43 K C 0.590 177.231 176.600 0.067 0.000 1.023 43 K CA 0.240 56.554 56.287 0.046 0.000 1.103 43 K CB 0.234 32.758 32.500 0.039 0.000 0.848 43 K HN 0.403 nan 8.250 nan 0.000 0.528 44 A N 1.538 124.425 122.820 0.112 0.000 2.445 44 A HA 0.104 4.428 4.320 0.006 0.000 0.242 44 A C 0.182 177.802 177.584 0.059 0.000 1.075 44 A CA -0.079 52.043 52.037 0.141 0.000 0.777 44 A CB 0.559 19.746 19.000 0.312 0.000 1.013 44 A HN 0.134 nan 8.150 nan 0.000 0.493 45 S N 1.085 116.810 115.700 0.043 0.000 2.528 45 S HA 0.327 4.801 4.470 0.006 0.000 0.277 45 S C 0.846 175.429 174.600 -0.027 0.000 1.297 45 S CA -0.546 57.657 58.200 0.005 0.000 1.052 45 S CB -0.090 63.114 63.200 0.007 0.000 0.917 45 S HN 0.549 nan 8.310 nan 0.000 0.492 46 L N 4.088 125.288 121.223 -0.039 0.000 2.416 46 L HA 0.065 4.409 4.340 0.006 0.000 0.216 46 L C 2.644 179.493 176.870 -0.036 0.000 1.098 46 L CA 0.919 55.725 54.840 -0.057 0.000 0.840 46 L CB -0.446 41.579 42.059 -0.056 0.000 0.981 46 L HN 0.862 nan 8.230 nan 0.000 0.462 47 T N -4.435 110.105 114.554 -0.023 0.000 2.814 47 T HA -0.071 4.282 4.350 0.006 0.000 0.254 47 T C 1.302 175.994 174.700 -0.013 0.000 1.037 47 T CA 0.415 62.505 62.100 -0.017 0.000 1.143 47 T CB -0.270 68.590 68.868 -0.012 0.000 0.866 47 T HN 0.082 nan 8.240 nan 0.000 0.431 48 S N 1.753 117.446 115.700 -0.011 0.000 2.503 48 S HA 0.508 4.982 4.470 0.006 0.000 0.317 48 S C 1.014 175.610 174.600 -0.007 0.000 1.162 48 S CA -0.294 57.902 58.200 -0.008 0.000 1.124 48 S CB -0.502 62.694 63.200 -0.007 0.000 1.207 48 S HN 0.651 nan 8.310 nan 0.000 0.538 49 A N 5.347 128.164 122.820 -0.005 0.000 2.233 49 A HA 0.138 4.461 4.320 0.006 0.000 0.230 49 A C 0.916 178.505 177.584 0.007 0.000 1.347 49 A CA 0.024 52.060 52.037 -0.001 0.000 1.087 49 A CB -0.194 18.805 19.000 -0.001 0.000 0.871 49 A HN 0.773 nan 8.150 nan 0.000 0.519 50 Q N 0.247 120.049 119.800 0.003 0.000 2.260 50 Q HA 0.302 4.646 4.340 0.006 0.000 0.242 50 Q C -2.555 173.444 176.000 -0.002 0.000 0.932 50 Q CA -2.148 53.654 55.803 -0.000 0.000 0.891 50 Q CB 0.262 28.992 28.738 -0.014 0.000 1.222 50 Q HN 0.162 nan 8.270 nan 0.000 0.453 51 P HA 0.051 nan 4.420 nan 0.000 0.267 51 P C -0.787 176.402 177.300 -0.185 0.000 1.205 51 P CA 0.393 63.481 63.100 -0.019 0.000 0.765 51 P CB 0.544 32.265 31.700 0.036 0.000 0.828 52 Q N 1.812 121.514 119.800 -0.165 0.000 2.399 52 Q HA 0.461 4.805 4.340 0.006 0.000 0.276 52 Q C -0.513 175.292 176.000 -0.325 0.000 1.098 52 Q CA -0.855 54.766 55.803 -0.303 0.000 0.827 52 Q CB 2.043 30.818 28.738 0.062 0.000 1.386 52 Q HN 0.572 nan 8.270 nan 0.000 0.443 53 H N 0.811 119.959 119.070 0.131 0.000 2.622 53 H HA 0.679 5.238 4.556 0.006 0.000 0.363 53 H C -0.879 174.609 175.328 0.268 0.000 1.151 53 H CA -0.645 55.447 56.048 0.075 0.000 1.184 53 H CB 1.347 31.088 29.762 -0.034 0.000 1.643 53 H HN 0.618 nan 8.280 nan 0.000 0.531 54 F N -0.722 119.474 119.950 0.410 0.000 2.741 54 F HA 0.537 5.067 4.527 0.006 0.000 0.311 54 F C -2.252 173.619 175.800 0.118 0.000 1.149 54 F CA -1.332 56.847 58.000 0.298 0.000 0.930 54 F CB 0.922 39.924 39.000 0.003 0.000 1.312 54 F HN 0.278 nan 8.300 nan 0.000 0.450 55 Y N 1.148 121.626 120.300 0.297 0.000 2.446 55 Y HA 0.871 5.424 4.550 0.005 0.000 0.338 55 Y C 0.132 176.140 175.900 0.179 0.000 1.055 55 Y CA -0.204 57.947 58.100 0.085 0.000 1.101 55 Y CB 2.064 40.432 38.460 -0.153 0.000 1.221 55 Y HN 1.105 nan 8.280 nan 0.000 0.460 56 A N 1.166 124.161 122.820 0.291 0.000 2.586 56 A HA 0.728 5.051 4.320 0.006 0.000 0.290 56 A C -2.084 175.616 177.584 0.194 0.000 1.086 56 A CA -0.726 51.416 52.037 0.175 0.000 0.665 56 A CB 0.744 19.795 19.000 0.086 0.000 1.279 56 A HN 0.384 nan 8.150 nan 0.000 0.423 57 V N 0.832 120.872 119.914 0.211 0.000 2.427 57 V HA 0.463 4.586 4.120 0.006 0.000 0.286 57 V C -0.093 176.159 176.094 0.264 0.000 1.034 57 V CA -0.554 61.922 62.300 0.294 0.000 0.893 57 V CB 1.416 33.532 31.823 0.488 0.000 0.982 57 V HN 0.650 nan 8.190 nan 0.000 0.452 58 V N 6.526 126.569 119.914 0.216 0.000 2.432 58 V HA 0.292 4.416 4.120 0.006 0.000 0.275 58 V C 0.893 177.112 176.094 0.209 0.000 1.043 58 V CA 0.071 62.467 62.300 0.159 0.000 0.925 58 V CB 1.229 33.101 31.823 0.082 0.000 0.985 58 V HN 0.893 nan 8.190 nan 0.000 0.466 59 I N 0.006 120.692 120.570 0.194 0.000 4.227 59 I HA 0.598 4.772 4.170 0.006 0.000 0.334 59 I C 0.103 176.262 176.117 0.071 0.000 1.341 59 I CA 0.167 61.605 61.300 0.229 0.000 1.123 59 I CB 0.921 39.089 38.000 0.281 0.000 1.097 59 I HN 0.601 nan 8.210 nan 0.000 0.399 60 D N 1.152 121.558 120.400 0.010 0.000 2.706 60 D HA 0.749 5.392 4.640 0.006 0.000 0.227 60 D C -1.581 174.700 176.300 -0.033 0.000 1.233 60 D CA -0.000 53.980 54.000 -0.033 0.000 0.768 60 D CB 2.403 43.158 40.800 -0.075 0.000 1.490 60 D HN 0.390 nan 8.370 nan 0.000 0.458 61 A N 1.105 123.915 122.820 -0.017 0.000 2.594 61 A HA 0.656 4.979 4.320 0.006 0.000 0.296 61 A C -0.205 177.406 177.584 0.044 0.000 1.056 61 A CA -0.315 51.715 52.037 -0.011 0.000 0.693 61 A CB 0.902 19.871 19.000 -0.052 0.000 1.278 61 A HN 0.659 nan 8.150 nan 0.000 0.408 62 T N -0.744 113.852 114.554 0.070 0.000 2.816 62 T HA 0.619 4.972 4.350 0.006 0.000 0.282 62 T C 0.137 174.967 174.700 0.217 0.000 0.993 62 T CA -0.218 61.983 62.100 0.168 0.000 0.994 62 T CB 0.402 69.392 68.868 0.203 0.000 1.025 62 T HN 0.919 nan 8.240 nan 0.000 0.529 63 F N 1.846 121.897 119.950 0.169 0.000 2.380 63 F HA 0.482 5.012 4.527 0.006 0.000 0.325 63 F C -2.301 173.622 175.800 0.205 0.000 1.136 63 F CA -2.315 55.783 58.000 0.163 0.000 1.171 63 F CB 0.642 39.772 39.000 0.216 0.000 1.230 63 F HN 0.378 nan 8.300 nan 0.000 0.554 64 P HA 0.129 nan 4.420 nan 0.000 0.276 64 P C -1.868 175.685 177.300 0.422 0.000 1.235 64 P CA 0.494 63.539 63.100 -0.092 0.000 0.772 64 P CB 0.191 31.563 31.700 -0.546 0.000 0.871 65 Y N 0.295 120.758 120.300 0.273 0.000 2.545 65 Y HA 0.635 5.188 4.550 0.005 0.000 0.348 65 Y C -0.420 175.660 175.900 0.301 0.000 1.002 65 Y CA -1.840 56.453 58.100 0.321 0.000 1.039 65 Y CB 1.393 39.868 38.460 0.025 0.000 1.271 65 Y HN 0.089 nan 8.280 nan 0.000 0.467 66 K N 0.675 121.292 120.400 0.362 0.000 2.174 66 K HA 0.346 4.670 4.320 0.006 0.000 0.275 66 K C 0.367 177.040 176.600 0.122 0.000 1.015 66 K CA 0.352 56.586 56.287 -0.088 0.000 0.933 66 K CB 1.131 33.513 32.500 -0.197 0.000 1.025 66 K HN 1.021 nan 8.250 nan 0.000 0.463 67 T N -0.549 113.975 114.554 -0.049 0.000 3.018 67 T HA 0.078 4.431 4.350 0.006 0.000 0.246 67 T C 0.519 175.238 174.700 0.032 0.000 1.026 67 T CA 0.376 62.525 62.100 0.082 0.000 1.081 67 T CB -0.194 68.707 68.868 0.056 0.000 0.970 67 T HN 0.777 nan 8.240 nan 0.000 0.475 68 N N 0.278 118.944 118.700 -0.057 0.000 3.657 68 N HA 0.249 4.992 4.740 0.006 0.000 0.320 68 N C 0.649 176.104 175.510 -0.091 0.000 1.445 68 N CA -0.775 52.246 53.050 -0.048 0.000 0.625 68 N CB 0.343 38.809 38.487 -0.033 0.000 3.293 68 N HN -0.046 nan 8.380 nan 0.000 0.536 69 Q N -0.611 119.147 119.800 -0.070 0.000 2.402 69 Q HA 0.206 4.549 4.340 0.006 0.000 0.206 69 Q C -0.223 175.739 176.000 -0.063 0.000 0.919 69 Q CA 0.807 56.573 55.803 -0.061 0.000 0.923 69 Q CB 0.284 29.004 28.738 -0.031 0.000 1.048 69 Q HN 0.584 nan 8.270 nan 0.000 0.515 70 E N 0.023 120.174 120.200 -0.082 0.000 2.876 70 E HA 0.199 4.552 4.350 0.006 0.000 0.208 70 E C -0.426 176.129 176.600 -0.074 0.000 0.981 70 E CA -0.140 56.227 56.400 -0.054 0.000 1.174 70 E CB 1.046 30.708 29.700 -0.063 0.000 1.047 70 E HN -0.061 nan 8.360 nan 0.000 0.477 71 R N 0.881 121.283 120.500 -0.164 0.000 2.574 71 R HA 0.414 4.757 4.340 0.006 0.000 0.288 71 R C -1.849 174.284 176.300 -0.278 0.000 1.004 71 R CA -0.489 55.542 56.100 -0.116 0.000 0.895 71 R CB 1.247 31.507 30.300 -0.066 0.000 1.191 71 R HN -0.077 nan 8.270 nan 0.000 0.444 72 Y N 3.894 124.204 120.300 0.016 0.000 2.446 72 Y HA 0.558 5.112 4.550 0.005 0.000 0.345 72 Y C 0.039 175.831 175.900 -0.180 0.000 0.984 72 Y CA -0.694 57.368 58.100 -0.063 0.000 1.058 72 Y CB 2.088 40.555 38.460 0.012 0.000 1.220 72 Y HN 0.348 nan 8.280 nan 0.000 0.455 73 I N 2.159 122.525 120.570 -0.340 0.000 2.689 73 I HA 0.524 4.697 4.170 0.006 0.000 0.299 73 I C -1.226 174.593 176.117 -0.497 0.000 1.059 73 I CA -0.850 60.138 61.300 -0.520 0.000 1.055 73 I CB 2.214 39.801 38.000 -0.688 0.000 1.243 73 I HN 0.598 nan 8.210 nan 0.000 0.425 74 C N 3.832 122.923 119.300 -0.348 0.000 2.446 74 C HA 0.636 5.100 4.460 0.006 0.000 0.329 74 C C -0.280 174.605 174.990 -0.175 0.000 1.166 74 C CA -0.275 58.617 59.018 -0.210 0.000 1.341 74 C CB 0.869 28.433 27.740 -0.295 0.000 1.970 74 C HN 0.804 nan 8.230 nan 0.000 0.452 75 S N 6.214 121.885 115.700 -0.048 0.000 2.451 75 S HA 0.882 5.355 4.470 0.006 0.000 0.301 75 S C -0.726 173.856 174.600 -0.029 0.000 1.116 75 S CA -0.547 57.630 58.200 -0.039 0.000 1.093 75 S CB 0.460 63.670 63.200 0.017 0.000 1.017 75 S HN 0.845 nan 8.310 nan 0.000 0.482 76 L N 1.798 123.003 121.223 -0.029 0.000 2.376 76 L HA 0.724 5.068 4.340 0.006 0.000 0.258 76 L C -1.082 175.786 176.870 -0.003 0.000 1.013 76 L CA -1.293 53.531 54.840 -0.027 0.000 0.822 76 L CB 1.880 43.908 42.059 -0.053 0.000 1.388 76 L HN 0.408 nan 8.230 nan 0.000 0.413 77 K N 2.691 123.065 120.400 -0.043 0.000 2.235 77 K HA 0.693 5.016 4.320 0.006 0.000 0.266 77 K C -0.844 175.774 176.600 0.030 0.000 0.980 77 K CA -0.459 55.784 56.287 -0.074 0.000 0.849 77 K CB 2.284 34.537 32.500 -0.411 0.000 1.098 77 K HN 0.633 nan 8.250 nan 0.000 0.445 78 I N -0.995 119.638 120.570 0.104 0.000 2.797 78 I HA 0.717 4.890 4.170 0.006 0.000 0.307 78 I C -0.646 175.560 176.117 0.148 0.000 1.033 78 I CA -1.222 60.141 61.300 0.106 0.000 1.071 78 I CB 1.859 39.867 38.000 0.012 0.000 1.255 78 I HN 0.173 nan 8.210 nan 0.000 0.445 79 V N 2.218 122.222 119.914 0.151 0.000 3.114 79 V HA 0.593 4.717 4.120 0.006 0.000 0.308 79 V C -1.417 174.683 176.094 0.010 0.000 1.168 79 V CA -0.193 62.197 62.300 0.150 0.000 1.015 79 V CB 2.427 34.431 31.823 0.301 0.000 1.050 79 V HN 1.112 nan 8.190 nan 0.000 0.433 80 D N 2.390 122.681 120.400 -0.183 0.000 2.665 80 D HA 0.407 5.051 4.640 0.006 0.000 0.287 80 D C -2.679 173.084 176.300 -0.895 0.000 1.266 80 D CA -1.456 52.182 54.000 -0.603 0.000 0.830 80 D CB 1.553 42.144 40.800 -0.348 0.000 1.356 80 D HN 0.181 nan 8.370 nan 0.000 0.437 81 P HA -0.100 nan 4.420 nan 0.000 0.219 81 P C 1.094 178.267 177.300 -0.210 0.000 1.144 81 P CA 2.597 65.112 63.100 -0.975 0.000 0.806 81 P CB 0.051 31.223 31.700 -0.880 0.000 0.771 82 T N -5.308 109.166 114.554 -0.133 0.000 3.040 82 T HA 0.232 4.585 4.350 0.006 0.000 0.250 82 T C 0.305 175.039 174.700 0.057 0.000 1.058 82 T CA -0.091 62.014 62.100 0.010 0.000 0.988 82 T CB -0.162 68.690 68.868 -0.027 0.000 0.993 82 T HN -0.092 nan 8.240 nan 0.000 0.519 83 L N 1.731 123.008 121.223 0.091 0.000 2.595 83 L HA 0.443 4.786 4.340 0.006 0.000 0.259 83 L C -0.734 176.227 176.870 0.151 0.000 1.033 83 L CA -1.023 53.852 54.840 0.057 0.000 0.901 83 L CB 0.984 43.056 42.059 0.022 0.000 1.151 83 L HN 0.340 nan 8.230 nan 0.000 0.453 84 Y N 3.366 123.648 120.300 -0.030 0.000 2.532 84 Y HA 0.673 5.225 4.550 0.002 0.000 0.282 84 Y C -0.923 174.997 175.900 0.034 0.000 1.013 84 Y CA -0.723 57.365 58.100 -0.020 0.000 1.159 84 Y CB 0.559 38.926 38.460 -0.154 0.000 1.393 84 Y HN 0.271 nan 8.280 nan 0.000 0.580 85 L N 2.000 122.895 121.223 -0.547 0.000 2.493 85 L HA 0.504 4.847 4.340 0.006 0.000 0.265 85 L C -0.684 175.997 176.870 -0.316 0.000 0.954 85 L CA -0.849 53.740 54.840 -0.419 0.000 0.844 85 L CB 2.201 43.871 42.059 -0.649 0.000 1.302 85 L HN 0.080 nan 8.230 nan 0.000 0.405 86 K N 1.706 121.999 120.400 -0.179 0.000 2.386 86 K HA 0.364 4.688 4.320 0.006 0.000 0.249 86 K C -0.173 176.345 176.600 -0.137 0.000 1.055 86 K CA -0.689 55.513 56.287 -0.142 0.000 0.930 86 K CB 0.303 32.744 32.500 -0.099 0.000 1.230 86 K HN 0.540 nan 8.250 nan 0.000 0.507 94 A N 0.957 123.775 122.820 -0.003 0.000 2.425 94 A HA 0.540 4.863 4.320 0.006 0.000 0.242 94 A C 0.574 178.168 177.584 0.017 0.000 1.077 94 A CA 0.519 52.568 52.037 0.021 0.000 0.781 94 A CB 0.161 19.173 19.000 0.019 0.000 1.020 94 A HN 0.471 nan 8.150 nan 0.000 0.494 95 S N 1.441 117.189 115.700 0.080 0.000 2.549 95 S HA 0.305 4.779 4.470 0.006 0.000 0.283 95 S C -0.305 174.382 174.600 0.145 0.000 1.320 95 S CA -0.449 57.832 58.200 0.135 0.000 1.058 95 S CB 0.787 64.131 63.200 0.240 0.000 0.882 95 S HN 0.705 nan 8.310 nan 0.000 0.498 96 D N 1.124 121.559 120.400 0.058 0.000 2.268 96 D HA 0.641 5.285 4.640 0.006 0.000 0.249 96 D C -0.724 175.627 176.300 0.085 0.000 1.008 96 D CA -0.314 53.631 54.000 -0.090 0.000 0.939 96 D CB 1.103 41.811 40.800 -0.152 0.000 1.170 96 D HN 0.726 nan 8.370 nan 0.000 0.468 97 Y N -1.428 118.906 120.300 0.057 0.000 2.713 97 Y HA 0.687 5.241 4.550 0.007 0.000 0.335 97 Y C -1.462 174.484 175.900 0.076 0.000 1.222 97 Y CA -1.470 56.678 58.100 0.080 0.000 1.061 97 Y CB 0.373 38.898 38.460 0.109 0.000 1.314 97 Y HN 0.354 nan 8.280 nan 0.000 0.453 98 A N 0.609 123.633 122.820 0.341 0.000 2.322 98 A HA 0.883 5.207 4.320 0.006 0.000 0.327 98 A C -0.410 177.391 177.584 0.363 0.000 1.134 98 A CA -0.283 51.930 52.037 0.293 0.000 0.831 98 A CB 0.913 20.088 19.000 0.292 0.000 1.288 98 A HN 1.178 nan 8.150 nan 0.000 0.472 99 T N -1.223 113.527 114.554 0.326 0.000 2.888 99 T HA 0.624 4.978 4.350 0.006 0.000 0.284 99 T C -0.890 173.964 174.700 0.257 0.000 1.017 99 T CA -0.546 61.711 62.100 0.261 0.000 1.022 99 T CB 1.233 70.243 68.868 0.237 0.000 1.013 99 T HN 0.936 nan 8.240 nan 0.000 0.465 100 L N 2.820 124.147 121.223 0.173 0.000 2.376 100 L HA 0.703 5.046 4.340 0.006 0.000 0.275 100 L C -1.309 175.603 176.870 0.069 0.000 0.987 100 L CA -0.704 54.244 54.840 0.180 0.000 0.828 100 L CB 1.750 43.904 42.059 0.157 0.000 1.249 100 L HN 0.684 nan 8.230 nan 0.000 0.409 101 V N 6.465 126.416 119.914 0.061 0.000 2.378 101 V HA 0.471 4.595 4.120 0.006 0.000 0.288 101 V C -0.123 175.870 176.094 -0.169 0.000 1.016 101 V CA -0.539 61.692 62.300 -0.114 0.000 0.840 101 V CB 1.422 33.170 31.823 -0.124 0.000 0.994 101 V HN 0.586 nan 8.190 nan 0.000 0.431 102 L N 5.597 126.648 121.223 -0.287 0.000 2.296 102 L HA 0.587 4.931 4.340 0.006 0.000 0.286 102 L C -1.035 175.647 176.870 -0.312 0.000 1.023 102 L CA -0.506 54.221 54.840 -0.189 0.000 0.812 102 L CB 1.242 43.193 42.059 -0.179 0.000 1.223 102 L HN 0.528 nan 8.230 nan 0.000 0.421 103 Y N 1.936 122.289 120.300 0.088 0.000 2.409 103 Y HA 0.781 5.334 4.550 0.005 0.000 0.339 103 Y C 0.334 176.437 175.900 0.337 0.000 1.033 103 Y CA -0.552 57.668 58.100 0.200 0.000 1.094 103 Y CB 2.088 40.740 38.460 0.319 0.000 1.210 103 Y HN 0.641 nan 8.280 nan 0.000 0.456 104 A N 1.761 124.897 122.820 0.528 0.000 2.581 104 A HA 0.605 4.929 4.320 0.006 0.000 0.290 104 A C -0.373 177.449 177.584 0.396 0.000 1.119 104 A CA -0.964 51.372 52.037 0.498 0.000 0.670 104 A CB 1.560 20.718 19.000 0.263 0.000 1.280 104 A HN 0.790 nan 8.150 nan 0.000 0.425 105 K N -0.465 120.123 120.400 0.313 0.000 2.354 105 K HA 0.197 4.520 4.320 0.006 0.000 0.194 105 K C 0.079 176.871 176.600 0.320 0.000 1.038 105 K CA 0.497 56.929 56.287 0.242 0.000 1.052 105 K CB 0.494 33.064 32.500 0.118 0.000 0.861 105 K HN 0.542 nan 8.250 nan 0.000 0.535 106 R N -0.473 120.104 120.500 0.127 0.000 2.744 106 R HA 0.192 4.536 4.340 0.006 0.000 0.279 106 R C 0.053 176.010 176.300 -0.571 0.000 0.977 106 R CA -0.507 55.490 56.100 -0.172 0.000 0.906 106 R CB 0.929 31.199 30.300 -0.050 0.000 1.197 106 R HN -0.088 nan 8.270 nan 0.000 0.463 107 F N 2.821 122.105 119.950 -1.111 0.000 2.134 107 F HA -0.167 4.364 4.527 0.006 0.000 0.299 107 F C 2.020 177.603 175.800 -0.363 0.000 1.097 107 F CA 2.089 59.568 58.000 -0.868 0.000 1.264 107 F CB 0.201 38.847 39.000 -0.590 0.000 1.001 107 F HN 0.688 nan 8.300 nan 0.000 0.479 108 E N -1.028 119.049 120.200 -0.206 0.000 2.333 108 E HA -0.202 4.151 4.350 0.006 0.000 0.198 108 E C 0.793 177.296 176.600 -0.161 0.000 1.007 108 E CA 1.310 57.603 56.400 -0.179 0.000 0.845 108 E CB -0.569 29.097 29.700 -0.057 0.000 0.766 108 E HN 0.398 nan 8.360 nan 0.000 0.507 109 D N 0.728 121.051 120.400 -0.128 0.000 2.328 109 D HA 0.179 4.823 4.640 0.006 0.000 0.226 109 D C 0.104 176.537 176.300 0.222 0.000 1.066 109 D CA 0.302 54.322 54.000 0.032 0.000 0.861 109 D CB 0.310 41.142 40.800 0.052 0.000 0.912 109 D HN 0.225 nan 8.370 nan 0.000 0.521 110 L N 1.536 122.721 121.223 -0.063 0.000 2.342 110 L HA 0.392 4.735 4.340 0.006 0.000 0.271 110 L C -2.312 174.207 176.870 -0.585 0.000 1.008 110 L CA -2.085 52.582 54.840 -0.288 0.000 0.818 110 L CB 2.464 44.278 42.059 -0.407 0.000 1.296 110 L HN -0.277 nan 8.230 nan 0.000 0.427 111 P HA 0.207 nan 4.420 nan 0.000 0.276 111 P C -0.842 176.006 177.300 -0.753 0.000 1.230 111 P CA -0.044 62.308 63.100 -1.246 0.000 0.776 111 P CB 1.112 31.768 31.700 -1.739 0.000 0.888 112 I N 4.511 124.734 120.570 -0.578 0.000 2.307 112 I HA 0.228 4.401 4.170 0.006 0.000 0.289 112 I C 0.471 176.335 176.117 -0.422 0.000 1.021 112 I CA -0.747 60.209 61.300 -0.573 0.000 1.224 112 I CB 0.812 38.476 38.000 -0.560 0.000 1.376 112 I HN 0.108 nan 8.210 nan 0.000 0.470 113 I N 6.959 127.336 120.570 -0.322 0.000 2.287 113 I HA 0.123 4.297 4.170 0.006 0.000 0.290 113 I C 1.029 177.082 176.117 -0.106 0.000 1.069 113 I CA -0.119 61.083 61.300 -0.163 0.000 1.237 113 I CB 0.366 38.301 38.000 -0.107 0.000 1.418 113 I HN 0.597 nan 8.210 nan 0.000 0.481 114 H N 5.104 124.140 119.070 -0.058 0.000 2.547 114 H HA 0.243 4.802 4.556 0.006 0.000 0.272 114 H C 0.707 175.997 175.328 -0.063 0.000 0.971 114 H CA 0.395 56.330 56.048 -0.190 0.000 1.245 114 H CB 0.803 30.240 29.762 -0.542 0.000 1.440 114 H HN 0.462 nan 8.280 nan 0.000 0.540 115 R N 0.311 120.847 120.500 0.060 0.000 2.621 115 R HA 0.557 4.900 4.340 0.006 0.000 0.284 115 R C -1.266 174.998 176.300 -0.061 0.000 0.998 115 R CA -0.638 55.458 56.100 -0.007 0.000 0.895 115 R CB 1.733 32.033 30.300 0.001 0.000 1.195 115 R HN 0.066 nan 8.270 nan 0.000 0.450 116 A N 1.633 124.351 122.820 -0.170 0.000 2.331 116 A HA 0.577 4.900 4.320 0.006 0.000 0.283 116 A C 0.974 178.425 177.584 -0.220 0.000 1.142 116 A CA 0.563 52.525 52.037 -0.125 0.000 0.812 116 A CB 0.774 19.657 19.000 -0.194 0.000 1.074 116 A HN 1.095 nan 8.150 nan 0.000 0.497 117 G N 1.750 110.442 108.800 -0.179 0.000 2.316 117 G HA2 -0.151 3.812 3.960 0.006 0.000 0.203 117 G HA3 -0.151 3.812 3.960 0.006 0.000 0.203 117 G C 0.026 174.859 174.900 -0.111 0.000 0.999 117 G CA 0.149 44.948 45.100 -0.502 0.000 0.649 117 G HN 0.713 nan 8.290 nan 0.000 0.489 118 D N 0.466 120.873 120.400 0.012 0.000 2.384 118 D HA 0.521 5.165 4.640 0.006 0.000 0.244 118 D C 0.780 177.191 176.300 0.186 0.000 1.251 118 D CA 0.303 54.389 54.000 0.145 0.000 0.961 118 D CB 1.009 41.960 40.800 0.251 0.000 1.116 118 D HN 0.326 nan 8.370 nan 0.000 0.484 119 I N 0.720 121.437 120.570 0.245 0.000 2.562 119 I HA 0.419 4.592 4.170 0.006 0.000 0.301 119 I C -0.053 176.196 176.117 0.220 0.000 1.003 119 I CA -0.805 60.641 61.300 0.243 0.000 1.127 119 I CB 2.074 40.236 38.000 0.270 0.000 1.304 119 I HN 0.118 nan 8.210 nan 0.000 0.446 120 I N 4.987 125.652 120.570 0.159 0.000 2.582 120 I HA 0.463 4.636 4.170 0.006 0.000 0.292 120 I C -0.906 175.176 176.117 -0.057 0.000 1.066 120 I CA -0.643 60.704 61.300 0.079 0.000 1.053 120 I CB 1.805 39.828 38.000 0.040 0.000 1.241 120 I HN 0.603 nan 8.210 nan 0.000 0.421 121 R N 6.864 127.235 120.500 -0.216 0.000 2.437 121 R HA 0.718 5.062 4.340 0.006 0.000 0.310 121 R C -2.126 173.888 176.300 -0.477 0.000 0.955 121 R CA -0.488 55.236 56.100 -0.626 0.000 0.851 121 R CB 1.878 31.575 30.300 -1.005 0.000 1.161 121 R HN 0.509 nan 8.270 nan 0.000 0.446 122 V N 4.137 123.677 119.914 -0.623 0.000 2.604 122 V HA 0.397 4.520 4.120 0.006 0.000 0.305 122 V C -0.642 175.284 176.094 -0.280 0.000 1.043 122 V CA -0.704 61.287 62.300 -0.515 0.000 0.888 122 V CB 1.925 33.307 31.823 -0.736 0.000 0.995 122 V HN 0.847 nan 8.190 nan 0.000 0.429 123 H N 4.029 123.004 119.070 -0.159 0.000 2.495 123 H HA 0.564 5.123 4.556 0.005 0.000 0.348 123 H C -0.261 175.158 175.328 0.152 0.000 1.113 123 H CA -1.012 55.043 56.048 0.011 0.000 1.195 123 H CB 1.090 30.737 29.762 -0.191 0.000 1.521 123 H HN 0.563 nan 8.280 nan 0.000 0.509 124 R N 0.860 121.679 120.500 0.531 0.000 3.144 124 R HA -0.147 4.197 4.340 0.006 0.000 0.255 124 R C -1.127 175.280 176.300 0.179 0.000 0.949 124 R CA 0.323 56.587 56.100 0.274 0.000 0.649 124 R CB -1.437 28.987 30.300 0.206 0.000 1.229 124 R HN 0.590 nan 8.270 nan 0.000 0.440 125 A N 0.775 123.709 122.820 0.190 0.000 2.320 125 A HA 0.715 5.038 4.320 0.006 0.000 0.334 125 A C 0.543 178.280 177.584 0.255 0.000 1.147 125 A CA -0.162 52.036 52.037 0.268 0.000 0.820 125 A CB 1.286 20.555 19.000 0.448 0.000 1.218 125 A HN 0.349 nan 8.150 nan 0.000 0.482 126 T N -0.279 114.403 114.554 0.214 0.000 2.824 126 T HA 0.587 4.940 4.350 0.006 0.000 0.280 126 T C -0.610 174.137 174.700 0.079 0.000 0.995 126 T CA -0.552 61.622 62.100 0.123 0.000 1.009 126 T CB 1.026 69.938 68.868 0.073 0.000 0.955 126 T HN 0.840 nan 8.240 nan 0.000 0.452 127 L N 3.291 124.490 121.223 -0.040 0.000 2.317 127 L HA 0.812 5.155 4.340 0.006 0.000 0.281 127 L C -0.130 176.633 176.870 -0.177 0.000 1.024 127 L CA -0.532 54.137 54.840 -0.284 0.000 0.810 127 L CB 1.239 42.978 42.059 -0.534 0.000 1.240 127 L HN 1.033 nan 8.230 nan 0.000 0.427 128 R N 3.529 123.928 120.500 -0.168 0.000 2.739 128 R HA 0.623 4.966 4.340 0.006 0.000 0.271 128 R C -1.881 174.388 176.300 -0.052 0.000 1.010 128 R CA -1.059 54.996 56.100 -0.075 0.000 0.897 128 R CB 0.960 31.253 30.300 -0.012 0.000 1.236 128 R HN 0.476 nan 8.270 nan 0.000 0.466 129 L N 2.359 123.575 121.223 -0.013 0.000 2.290 129 L HA 0.338 4.681 4.340 0.006 0.000 0.284 129 L C -1.150 175.783 176.870 0.104 0.000 1.078 129 L CA -0.140 54.708 54.840 0.014 0.000 0.815 129 L CB 0.575 42.626 42.059 -0.013 0.000 1.162 129 L HN 0.617 nan 8.230 nan 0.000 0.435 130 Y N 5.273 125.561 120.300 -0.020 0.000 2.426 130 Y HA 0.332 4.885 4.550 0.005 0.000 0.325 130 Y C 0.224 176.128 175.900 0.006 0.000 0.989 130 Y CA -1.154 56.949 58.100 0.004 0.000 1.284 130 Y CB 0.351 38.827 38.460 0.027 0.000 1.104 130 Y HN 0.735 nan 8.280 nan 0.000 0.481 131 N N 4.456 122.933 118.700 -0.372 0.000 2.714 131 N HA -0.211 4.532 4.740 0.006 0.000 0.253 131 N C 1.060 176.479 175.510 -0.153 0.000 1.024 131 N CA 1.671 54.532 53.050 -0.315 0.000 0.726 131 N CB -1.138 37.062 38.487 -0.479 0.000 0.908 131 N HN 1.328 nan 8.380 nan 0.000 0.542 132 G N -1.394 107.348 108.800 -0.095 0.000 2.234 132 G HA2 -0.339 3.624 3.960 0.006 0.000 0.260 132 G HA3 -0.339 3.624 3.960 0.006 0.000 0.260 132 G C -0.061 174.809 174.900 -0.051 0.000 0.987 132 G CA 0.665 45.725 45.100 -0.067 0.000 0.625 132 G HN 0.524 nan 8.290 nan 0.000 0.532 133 Q N -0.034 119.753 119.800 -0.021 0.000 2.226 133 Q HA 0.530 4.873 4.340 0.006 0.000 0.256 133 Q C 0.075 176.088 176.000 0.022 0.000 0.962 133 Q CA -0.826 54.977 55.803 0.000 0.000 0.887 133 Q CB 1.254 30.020 28.738 0.046 0.000 1.282 133 Q HN 0.407 nan 8.270 nan 0.000 0.449 134 R N 1.748 122.246 120.500 -0.004 0.000 2.248 134 R HA 0.090 4.434 4.340 0.006 0.000 0.328 134 R C -0.127 176.156 176.300 -0.028 0.000 1.067 134 R CA 0.029 56.086 56.100 -0.072 0.000 0.924 134 R CB 0.532 30.776 30.300 -0.093 0.000 1.013 134 R HN 0.395 nan 8.270 nan 0.000 0.454 135 Q N 4.204 123.957 119.800 -0.078 0.000 2.333 135 Q HA 0.255 4.599 4.340 0.006 0.000 0.268 135 Q C -1.358 174.599 176.000 -0.072 0.000 1.007 135 Q CA -0.628 55.193 55.803 0.030 0.000 0.810 135 Q CB 0.865 29.658 28.738 0.091 0.000 1.264 135 Q HN 0.419 nan 8.270 nan 0.000 0.452 136 F N 2.909 122.918 119.950 0.099 0.000 2.410 136 F HA 0.407 4.936 4.527 0.003 0.000 0.349 136 F C 0.399 176.295 175.800 0.161 0.000 1.117 136 F CA -0.564 57.527 58.000 0.152 0.000 1.104 136 F CB 1.082 40.226 39.000 0.240 0.000 1.122 136 F HN 0.404 nan 8.300 nan 0.000 0.483 137 N N 2.412 121.295 118.700 0.304 0.000 2.362 137 N HA 0.726 5.469 4.740 0.006 0.000 0.298 137 N C -1.187 174.483 175.510 0.266 0.000 1.048 137 N CA -0.558 52.660 53.050 0.279 0.000 0.858 137 N CB 2.228 40.852 38.487 0.230 0.000 1.218 137 N HN 0.622 nan 8.380 nan 0.000 0.488 138 A N 2.029 125.009 122.820 0.267 0.000 2.402 138 A HA 0.400 4.724 4.320 0.006 0.000 0.291 138 A C -1.020 176.665 177.584 0.168 0.000 1.051 138 A CA -0.881 51.270 52.037 0.190 0.000 0.716 138 A CB 0.657 19.756 19.000 0.166 0.000 1.223 138 A HN 0.522 nan 8.150 nan 0.000 0.425 139 N N 2.607 121.313 118.700 0.011 0.000 2.469 139 N HA 0.225 4.968 4.740 0.006 0.000 0.239 139 N C 1.244 176.595 175.510 -0.266 0.000 1.053 139 N CA -0.241 52.636 53.050 -0.288 0.000 0.937 139 N CB 1.557 39.574 38.487 -0.782 0.000 1.163 139 N HN 0.360 nan 8.380 nan 0.000 0.509 140 V N 1.814 121.698 119.914 -0.050 0.000 2.515 140 V HA -0.219 3.905 4.120 0.006 0.000 0.250 140 V C 1.722 177.837 176.094 0.035 0.000 1.058 140 V CA 1.362 63.687 62.300 0.043 0.000 1.064 140 V CB -0.866 31.066 31.823 0.182 0.000 0.675 140 V HN 0.660 nan 8.190 nan 0.000 0.461 141 F N -0.989 119.060 119.950 0.164 0.000 2.546 141 F HA -0.021 4.510 4.527 0.006 0.000 0.298 141 F C 1.874 177.792 175.800 0.197 0.000 1.120 141 F CA 0.961 59.051 58.000 0.150 0.000 1.456 141 F CB -0.792 38.298 39.000 0.149 0.000 1.088 141 F HN 0.222 nan 8.300 nan 0.000 0.572 142 Y N 1.729 121.859 120.300 -0.283 0.000 2.610 142 Y HA 0.232 4.785 4.550 0.005 0.000 0.234 142 Y C 2.123 177.987 175.900 -0.059 0.000 1.050 142 Y CA 0.902 58.927 58.100 -0.125 0.000 1.381 142 Y CB -0.335 37.980 38.460 -0.242 0.000 1.187 142 Y HN 0.010 nan 8.280 nan 0.000 0.495 143 S N -1.118 114.307 115.700 -0.458 0.000 2.787 143 S HA 0.373 4.846 4.470 0.006 0.000 0.255 143 S C 0.025 174.533 174.600 -0.153 0.000 1.051 143 S CA -0.306 57.623 58.200 -0.451 0.000 1.124 143 S CB -0.239 62.541 63.200 -0.701 0.000 1.104 143 S HN 0.143 nan 8.310 nan 0.000 0.623 144 S N 2.629 118.286 115.700 -0.071 0.000 2.610 144 S HA 0.769 5.242 4.470 0.006 0.000 0.273 144 S C 0.031 174.629 174.600 -0.004 0.000 1.274 144 S CA -0.270 57.938 58.200 0.013 0.000 1.023 144 S CB 1.324 64.555 63.200 0.052 0.000 0.962 144 S HN 0.782 nan 8.310 nan 0.000 0.523 145 S N 1.237 116.934 115.700 -0.006 0.000 2.607 145 S HA 0.812 5.285 4.470 0.006 0.000 0.273 145 S C -1.503 173.025 174.600 -0.121 0.000 1.148 145 S CA -1.127 56.995 58.200 -0.131 0.000 0.833 145 S CB 1.422 64.495 63.200 -0.211 0.000 1.130 145 S HN 0.909 nan 8.310 nan 0.000 0.470 146 W N -0.343 120.832 121.300 -0.209 0.000 3.029 146 W HA 0.863 5.525 4.660 0.005 0.000 0.339 146 W C -1.374 174.992 176.519 -0.254 0.000 1.198 146 W CA -1.262 55.926 57.345 -0.263 0.000 1.148 146 W CB 1.299 30.633 29.460 -0.210 0.000 1.451 146 W HN 1.159 nan 8.180 nan 0.000 0.564 147 A N 2.446 125.278 122.820 0.021 0.000 2.488 147 A HA 0.726 5.050 4.320 0.006 0.000 0.298 147 A C -1.829 175.702 177.584 -0.089 0.000 1.044 147 A CA -0.864 51.086 52.037 -0.145 0.000 0.693 147 A CB 1.538 20.348 19.000 -0.317 0.000 1.272 147 A HN 0.650 nan 8.150 nan 0.000 0.402 148 L N 1.691 122.712 121.223 -0.335 0.000 2.317 148 L HA 0.672 5.016 4.340 0.006 0.000 0.281 148 L C -1.258 175.098 176.870 -0.857 0.000 1.024 148 L CA -0.383 54.129 54.840 -0.547 0.000 0.810 148 L CB 1.397 42.898 42.059 -0.929 0.000 1.240 148 L HN 0.686 nan 8.230 nan 0.000 0.427 149 F N 0.456 120.290 119.950 -0.194 0.000 2.520 149 F HA 0.303 4.835 4.527 0.007 0.000 0.322 149 F C 0.514 176.515 175.800 0.336 0.000 1.103 149 F CA -0.613 57.434 58.000 0.078 0.000 0.926 149 F CB 2.143 41.201 39.000 0.097 0.000 1.154 149 F HN 0.284 nan 8.300 nan 0.000 0.453 150 S N 1.194 117.263 115.700 0.615 0.000 2.505 150 S HA 0.163 4.636 4.470 0.006 0.000 0.276 150 S C 0.913 175.661 174.600 0.246 0.000 1.274 150 S CA -0.274 58.164 58.200 0.396 0.000 1.053 150 S CB 0.714 64.044 63.200 0.217 0.000 0.919 150 S HN 0.753 nan 8.310 nan 0.000 0.490 151 T N 4.066 118.721 114.554 0.167 0.000 2.937 151 T HA 0.038 4.392 4.350 0.006 0.000 0.260 151 T C 0.366 175.104 174.700 0.063 0.000 1.051 151 T CA 0.698 62.861 62.100 0.106 0.000 1.141 151 T CB -0.170 68.731 68.868 0.054 0.000 0.879 151 T HN 0.601 nan 8.240 nan 0.000 0.459 152 D N 0.637 121.059 120.400 0.037 0.000 2.411 152 D HA 0.259 4.902 4.640 0.006 0.000 0.251 152 D C 1.237 177.554 176.300 0.029 0.000 1.201 152 D CA -0.353 53.657 54.000 0.018 0.000 0.996 152 D CB 0.799 41.594 40.800 -0.007 0.000 1.101 152 D HN 0.017 nan 8.370 nan 0.000 0.504 153 K N 0.156 120.567 120.400 0.019 0.000 2.020 153 K HA -0.132 4.192 4.320 0.006 0.000 0.212 153 K C 0.624 177.235 176.600 0.017 0.000 1.050 153 K CA 1.345 57.646 56.287 0.023 0.000 0.929 153 K CB 0.086 32.594 32.500 0.014 0.000 0.714 153 K HN 0.237 nan 8.250 nan 0.000 0.443 154 R N 0.317 120.811 120.500 -0.010 0.000 2.828 154 R HA 0.224 4.567 4.340 0.006 0.000 0.264 154 R C -0.150 176.087 176.300 -0.104 0.000 1.022 154 R CA -0.565 55.511 56.100 -0.040 0.000 1.021 154 R CB 1.841 32.116 30.300 -0.041 0.000 1.163 154 R HN 0.094 nan 8.270 nan 0.000 0.494 155 S N -0.493 115.084 115.700 -0.205 0.000 2.681 155 S HA 0.143 4.617 4.470 0.006 0.000 0.270 155 S C 1.323 175.734 174.600 -0.316 0.000 1.209 155 S CA -0.918 57.007 58.200 -0.460 0.000 0.988 155 S CB 1.174 63.792 63.200 -0.969 0.000 1.006 155 S HN 0.295 nan 8.310 nan 0.000 0.558 156 V N 1.393 121.106 119.914 -0.335 0.000 2.255 156 V HA -0.202 3.922 4.120 0.006 0.000 0.247 156 V C 2.809 178.820 176.094 -0.139 0.000 1.051 156 V CA 2.639 64.837 62.300 -0.171 0.000 1.018 156 V CB -1.701 30.042 31.823 -0.134 0.000 0.641 156 V HN 1.039 nan 8.190 nan 0.000 0.445 157 T N -0.729 113.731 114.554 -0.156 0.000 2.759 157 T HA -0.271 4.083 4.350 0.006 0.000 0.269 157 T C 1.907 176.566 174.700 -0.068 0.000 1.042 157 T CA 1.657 63.710 62.100 -0.079 0.000 1.140 157 T CB -0.273 68.574 68.868 -0.036 0.000 0.864 157 T HN 0.553 nan 8.240 nan 0.000 0.455 158 Q N 0.397 120.137 119.800 -0.099 0.000 2.167 158 Q HA -0.065 4.278 4.340 0.006 0.000 0.202 158 Q C 2.353 178.325 176.000 -0.047 0.000 0.970 158 Q CA 1.039 56.806 55.803 -0.061 0.000 0.855 158 Q CB -0.039 28.659 28.738 -0.066 0.000 0.911 158 Q HN 0.622 nan 8.270 nan 0.000 0.438 159 E N 0.406 120.571 120.200 -0.059 0.000 2.107 159 E HA -0.135 4.219 4.350 0.006 0.000 0.191 159 E C 1.875 178.461 176.600 -0.023 0.000 0.982 159 E CA 0.753 57.131 56.400 -0.037 0.000 0.809 159 E CB 0.031 29.709 29.700 -0.037 0.000 0.756 159 E HN 0.356 nan 8.360 nan 0.000 0.459 160 I N 1.609 122.164 120.570 -0.026 0.000 2.315 160 I HA -0.215 3.958 4.170 0.006 0.000 0.248 160 I C 1.455 177.568 176.117 -0.008 0.000 1.117 160 I CA 0.808 62.100 61.300 -0.013 0.000 1.404 160 I CB -0.113 37.880 38.000 -0.013 0.000 1.071 160 I HN 0.056 nan 8.210 nan 0.000 0.419 161 N N 0.984 119.677 118.700 -0.011 0.000 2.230 161 N HA -0.018 4.725 4.740 0.006 0.000 0.202 161 N C -0.029 175.478 175.510 -0.005 0.000 1.119 161 N CA 0.100 53.147 53.050 -0.005 0.000 0.851 161 N CB -0.073 38.412 38.487 -0.003 0.000 0.990 161 N HN 0.207 nan 8.380 nan 0.000 0.497 162 N N 1.704 120.400 118.700 -0.008 0.000 2.696 162 N HA -0.214 4.530 4.740 0.006 0.000 0.256 162 N C -1.157 174.350 175.510 -0.004 0.000 1.031 162 N CA 0.689 53.735 53.050 -0.006 0.000 0.730 162 N CB -0.920 37.565 38.487 -0.003 0.000 0.894 162 N HN 0.399 nan 8.380 nan 0.000 0.544 163 Q N -0.052 119.744 119.800 -0.006 0.000 2.351 163 Q HA 0.488 4.831 4.340 0.006 0.000 0.273 163 Q C -0.842 175.158 176.000 -0.001 0.000 1.077 163 Q CA -0.975 54.827 55.803 -0.001 0.000 0.843 163 Q CB 1.426 30.164 28.738 0.000 0.000 1.367 163 Q HN 0.253 nan 8.270 nan 0.000 0.449 164 D N 0.333 120.737 120.400 0.006 0.000 2.277 164 D HA 0.449 5.092 4.640 0.006 0.000 0.250 164 D C -0.795 175.515 176.300 0.018 0.000 1.032 164 D CA -0.284 53.722 54.000 0.010 0.000 0.947 164 D CB 1.515 42.322 40.800 0.012 0.000 1.159 164 D HN 0.598 nan 8.370 nan 0.000 0.460 165 A N 0.985 123.820 122.820 0.025 0.000 2.363 165 A HA 0.269 4.592 4.320 0.006 0.000 0.270 165 A C 1.444 179.054 177.584 0.044 0.000 1.121 165 A CA -0.543 51.519 52.037 0.042 0.000 0.800 165 A CB 0.580 19.614 19.000 0.056 0.000 1.052 165 A HN 0.412 nan 8.150 nan 0.000 0.493 166 V N 1.992 121.935 119.914 0.049 0.000 2.282 166 V HA -0.133 3.990 4.120 0.006 0.000 0.249 166 V C 1.312 177.433 176.094 0.045 0.000 1.057 166 V CA 2.359 64.685 62.300 0.043 0.000 1.032 166 V CB -1.319 30.530 31.823 0.045 0.000 0.645 166 V HN 1.278 nan 8.190 nan 0.000 0.447 167 S N -2.312 113.423 115.700 0.058 0.000 2.615 167 S HA 0.239 4.712 4.470 0.006 0.000 0.268 167 S C -0.503 174.149 174.600 0.088 0.000 1.146 167 S CA -0.352 57.885 58.200 0.061 0.000 0.818 167 S CB 1.292 64.524 63.200 0.053 0.000 1.111 167 S HN 0.178 nan 8.310 nan 0.000 0.465 168 D N 0.847 121.298 120.400 0.084 0.000 2.363 168 D HA 0.100 4.743 4.640 0.006 0.000 0.226 168 D C 1.042 177.430 176.300 0.147 0.000 1.020 168 D CA 0.908 54.972 54.000 0.107 0.000 0.892 168 D CB 0.223 41.065 40.800 0.071 0.000 0.900 168 D HN 0.610 nan 8.370 nan 0.000 0.531 169 T N -0.389 114.252 114.554 0.145 0.000 3.084 169 T HA 0.058 4.411 4.350 0.006 0.000 0.270 169 T C 0.263 175.127 174.700 0.273 0.000 1.008 169 T CA -0.094 62.120 62.100 0.191 0.000 0.900 169 T CB 0.149 69.076 68.868 0.098 0.000 1.084 169 T HN -0.143 nan 8.240 nan 0.000 0.538 170 T N 4.642 119.310 114.554 0.190 0.000 2.806 170 T HA 0.499 4.853 4.350 0.006 0.000 0.290 170 T C -2.722 171.933 174.700 -0.075 0.000 0.966 170 T CA -1.059 61.083 62.100 0.070 0.000 1.060 170 T CB 1.517 70.418 68.868 0.056 0.000 0.927 170 T HN 0.133 nan 8.240 nan 0.000 0.485 171 P HA 0.225 nan 4.420 nan 0.000 0.280 171 P C 0.305 177.471 177.300 -0.222 0.000 1.244 171 P CA -0.657 61.969 63.100 -0.789 0.000 0.784 171 P CB 0.293 31.453 31.700 -0.900 0.000 0.913 172 F N 0.148 119.999 119.950 -0.165 0.000 2.789 172 F HA 0.377 4.908 4.527 0.006 0.000 0.300 172 F C 0.452 176.242 175.800 -0.017 0.000 1.132 172 F CA -0.258 57.716 58.000 -0.043 0.000 1.404 172 F CB -0.002 38.985 39.000 -0.022 0.000 1.114 172 F HN 0.200 nan 8.300 nan 0.000 0.584 173 S N 0.008 115.563 115.700 -0.242 0.000 2.542 173 S HA 0.638 5.112 4.470 0.006 0.000 0.276 173 S C -1.418 173.084 174.600 -0.162 0.000 1.148 173 S CA -0.842 57.263 58.200 -0.159 0.000 0.886 173 S CB 0.747 63.950 63.200 0.005 0.000 1.109 173 S HN 0.447 nan 8.310 nan 0.000 0.458 174 F N 0.518 120.143 119.950 -0.541 0.000 2.719 174 F HA 0.748 5.278 4.527 0.006 0.000 0.309 174 F C -0.436 174.590 175.800 -1.291 0.000 1.138 174 F CA -0.860 56.505 58.000 -1.057 0.000 0.943 174 F CB 0.707 39.298 39.000 -0.682 0.000 1.304 174 F HN 0.497 nan 8.300 nan 0.000 0.445 175 S N 1.290 116.104 115.700 -1.477 0.000 2.610 175 S HA 0.763 5.236 4.470 0.006 0.000 0.273 175 S C -0.071 174.285 174.600 -0.407 0.000 1.274 175 S CA 0.127 57.733 58.200 -0.991 0.000 1.023 175 S CB 1.037 63.570 63.200 -1.111 0.000 0.962 175 S HN 2.622 nan 8.310 nan 0.000 0.523 176 S N 0.848 116.378 115.700 -0.283 0.000 3.976 176 S HA -0.137 4.337 4.470 0.006 0.000 0.652 176 S C 0.302 174.828 174.600 -0.123 0.000 1.522 176 S CA 0.190 58.301 58.200 -0.148 0.000 1.667 176 S CB -1.213 61.930 63.200 -0.096 0.000 0.332 176 S HN 0.836 nan 8.310 nan 0.000 1.594 177 K N 1.193 121.517 120.400 -0.126 0.000 2.296 177 K HA 0.171 4.494 4.320 0.006 0.000 0.200 177 K C 0.881 177.201 176.600 -0.467 0.000 1.048 177 K CA 1.414 57.517 56.287 -0.307 0.000 0.966 177 K CB -0.445 31.825 32.500 -0.383 0.000 0.754 177 K HN 0.739 nan 8.250 nan 0.000 0.466 178 H N -1.305 117.836 119.070 0.118 0.000 2.946 178 H HA 0.631 5.190 4.556 0.005 0.000 0.365 178 H C -1.044 174.099 175.328 -0.309 0.000 1.197 178 H CA -1.059 54.972 56.048 -0.028 0.000 1.131 178 H CB 2.210 31.929 29.762 -0.072 0.000 1.849 178 H HN -0.051 nan 8.280 nan 0.000 0.555 179 A N 1.134 123.672 122.820 -0.470 0.000 2.437 179 A HA 0.533 4.856 4.320 0.006 0.000 0.293 179 A C -0.906 176.459 177.584 -0.364 0.000 1.038 179 A CA -0.593 51.069 52.037 -0.625 0.000 0.708 179 A CB 1.431 19.641 19.000 -1.318 0.000 1.251 179 A HN 0.538 nan 8.150 nan 0.000 0.409 180 T N 2.529 116.952 114.554 -0.218 0.000 2.824 180 T HA 0.596 4.950 4.350 0.006 0.000 0.282 180 T C -0.598 174.070 174.700 -0.054 0.000 0.993 180 T CA -0.091 61.942 62.100 -0.111 0.000 0.967 180 T CB 1.047 69.882 68.868 -0.055 0.000 0.960 180 T HN 0.683 nan 8.240 nan 0.000 0.441 181 I N 2.804 123.367 120.570 -0.012 0.000 2.418 181 I HA 0.426 4.600 4.170 0.006 0.000 0.287 181 I C -0.227 175.917 176.117 0.044 0.000 1.008 181 I CA -0.644 60.685 61.300 0.047 0.000 1.104 181 I CB 0.968 39.028 38.000 0.099 0.000 1.264 181 I HN 0.440 nan 8.210 nan 0.000 0.438 182 E N 6.147 126.389 120.200 0.069 0.000 2.345 182 E HA 0.090 4.444 4.350 0.006 0.000 0.259 182 E C 0.409 177.030 176.600 0.036 0.000 1.117 182 E CA -0.374 56.062 56.400 0.060 0.000 0.913 182 E CB 1.165 30.922 29.700 0.096 0.000 1.057 182 E HN 0.571 nan 8.360 nan 0.000 0.432 183 K N 1.740 122.156 120.400 0.025 0.000 2.103 183 K HA -0.160 4.164 4.320 0.006 0.000 0.207 183 K C 1.208 177.808 176.600 0.001 0.000 1.048 183 K CA 1.422 57.715 56.287 0.009 0.000 0.930 183 K CB -0.007 32.498 32.500 0.008 0.000 0.716 183 K HN 0.444 nan 8.250 nan 0.000 0.444 184 N N 0.330 119.042 118.700 0.020 0.000 2.512 184 N HA -0.149 4.594 4.740 0.006 0.000 0.183 184 N C 0.717 176.219 175.510 -0.012 0.000 1.073 184 N CA 0.862 53.922 53.050 0.016 0.000 0.911 184 N CB 0.004 38.520 38.487 0.049 0.000 0.964 184 N HN 0.394 nan 8.380 nan 0.000 0.447 185 E N 0.552 120.737 120.200 -0.024 0.000 2.299 185 E HA 0.130 4.484 4.350 0.006 0.000 0.193 185 E C 1.875 178.325 176.600 -0.250 0.000 0.998 185 E CA 0.057 56.370 56.400 -0.146 0.000 0.851 185 E CB 0.085 29.739 29.700 -0.077 0.000 0.795 185 E HN 0.376 nan 8.360 nan 0.000 0.492 186 I N 1.572 122.056 120.570 -0.143 0.000 2.208 186 I HA -0.305 3.868 4.170 0.006 0.000 0.245 186 I C 2.630 178.647 176.117 -0.167 0.000 1.097 186 I CA 1.454 62.670 61.300 -0.140 0.000 1.363 186 I CB -0.483 37.477 38.000 -0.067 0.000 1.051 186 I HN 0.136 nan 8.210 nan 0.000 0.413 187 S N 1.127 116.740 115.700 -0.144 0.000 2.387 187 S HA -0.068 4.406 4.470 0.006 0.000 0.226 187 S C 1.985 176.467 174.600 -0.197 0.000 1.026 187 S CA 0.693 58.815 58.200 -0.130 0.000 0.972 187 S CB -0.752 62.396 63.200 -0.085 0.000 0.814 187 S HN 0.416 nan 8.310 nan 0.000 0.477 188 I N 0.931 121.323 120.570 -0.297 0.000 2.226 188 I HA -0.128 4.046 4.170 0.006 0.000 0.245 188 I C 2.529 178.316 176.117 -0.551 0.000 1.100 188 I CA 1.058 62.099 61.300 -0.432 0.000 1.374 188 I CB -0.432 37.192 38.000 -0.626 0.000 1.057 188 I HN 0.285 nan 8.210 nan 0.000 0.413 189 L N 0.536 121.375 121.223 -0.640 0.000 2.005 189 L HA -0.207 4.136 4.340 0.006 0.000 0.207 189 L C 2.613 179.333 176.870 -0.249 0.000 1.072 189 L CA 1.867 56.379 54.840 -0.547 0.000 0.744 189 L CB -0.766 40.971 42.059 -0.536 0.000 0.895 189 L HN 0.169 nan 8.230 nan 0.000 0.433 190 Q N -0.111 119.583 119.800 -0.176 0.000 2.096 190 Q HA -0.192 4.152 4.340 0.006 0.000 0.204 190 Q C 2.095 178.068 176.000 -0.044 0.000 0.982 190 Q CA 1.639 57.396 55.803 -0.077 0.000 0.850 190 Q CB -0.814 27.889 28.738 -0.058 0.000 0.901 190 Q HN 0.601 nan 8.270 nan 0.000 0.422 191 N N 0.619 119.276 118.700 -0.071 0.000 2.142 191 N HA -0.119 4.624 4.740 0.006 0.000 0.186 191 N C 1.820 177.350 175.510 0.034 0.000 1.023 191 N CA 0.596 53.633 53.050 -0.022 0.000 0.852 191 N CB -0.333 38.120 38.487 -0.057 0.000 0.998 191 N HN 0.132 nan 8.380 nan 0.000 0.424 192 L N 1.724 122.933 121.223 -0.024 0.000 2.141 192 L HA -0.030 4.314 4.340 0.006 0.000 0.209 192 L C 2.213 179.199 176.870 0.193 0.000 1.094 192 L CA 1.368 56.249 54.840 0.068 0.000 0.763 192 L CB -0.258 41.786 42.059 -0.025 0.000 0.908 192 L HN 0.024 nan 8.230 nan 0.000 0.437 193 R N -0.499 120.063 120.500 0.105 0.000 2.073 193 R HA -0.192 4.151 4.340 0.006 0.000 0.234 193 R C 2.342 178.724 176.300 0.136 0.000 1.134 193 R CA 1.670 57.842 56.100 0.120 0.000 0.952 193 R CB -0.363 29.979 30.300 0.071 0.000 0.850 193 R HN 0.333 nan 8.270 nan 0.000 0.433 194 K N -0.067 120.403 120.400 0.116 0.000 2.074 194 K HA -0.236 4.087 4.320 0.006 0.000 0.209 194 K C 1.902 178.590 176.600 0.147 0.000 1.048 194 K CA 1.829 58.180 56.287 0.106 0.000 0.926 194 K CB -0.254 32.298 32.500 0.088 0.000 0.713 194 K HN 0.238 nan 8.250 nan 0.000 0.444 195 W N 0.929 122.246 121.300 0.029 0.000 2.388 195 W HA -0.088 4.577 4.660 0.008 0.000 0.294 195 W C 1.948 178.544 176.519 0.128 0.000 1.212 195 W CA 1.888 59.256 57.345 0.038 0.000 1.271 195 W CB -0.256 29.188 29.460 -0.026 0.000 1.126 195 W HN 0.194 nan 8.180 nan 0.000 0.535 196 A N 0.718 123.731 122.820 0.322 0.000 1.940 196 A HA -0.263 4.060 4.320 0.006 0.000 0.219 196 A C 1.891 179.574 177.584 0.165 0.000 1.176 196 A CA 2.014 54.220 52.037 0.281 0.000 0.631 196 A CB -0.975 18.200 19.000 0.291 0.000 0.814 196 A HN 0.447 nan 8.150 nan 0.000 0.446 197 N N -0.478 118.272 118.700 0.084 0.000 2.216 197 N HA -0.125 4.619 4.740 0.006 0.000 0.183 197 N C 1.937 177.462 175.510 0.024 0.000 1.017 197 N CA 1.373 54.460 53.050 0.062 0.000 0.861 197 N CB -0.343 38.167 38.487 0.039 0.000 0.986 197 N HN 0.666 nan 8.380 nan 0.000 0.428 198 Q N -0.259 119.505 119.800 -0.061 0.000 2.050 198 Q HA -0.166 4.177 4.340 0.006 0.000 0.202 198 Q C 1.811 177.741 176.000 -0.118 0.000 0.980 198 Q CA 1.249 56.988 55.803 -0.107 0.000 0.840 198 Q CB -0.242 28.403 28.738 -0.155 0.000 0.898 198 Q HN 0.379 nan 8.270 nan 0.000 0.424 199 Y N 0.196 120.220 120.300 -0.459 0.000 2.097 199 Y HA -0.258 4.297 4.550 0.008 0.000 0.282 199 Y C 1.674 177.513 175.900 -0.102 0.000 1.152 199 Y CA 1.479 59.326 58.100 -0.422 0.000 1.136 199 Y CB -0.429 37.427 38.460 -1.007 0.000 0.975 199 Y HN 0.043 nan 8.280 nan 0.000 0.498 200 F N 0.022 119.847 119.950 -0.209 0.000 2.325 200 F HA -0.115 4.415 4.527 0.005 0.000 0.299 200 F C 2.764 178.478 175.800 -0.143 0.000 1.090 200 F CA 1.429 59.309 58.000 -0.200 0.000 1.392 200 F CB -0.677 38.290 39.000 -0.054 0.000 1.053 200 F HN 0.188 nan 8.300 nan 0.000 0.521 201 S N -1.543 114.175 115.700 0.029 0.000 2.470 201 S HA -0.066 4.408 4.470 0.006 0.000 0.225 201 S C 1.747 176.278 174.600 -0.116 0.000 1.006 201 S CA 0.778 58.960 58.200 -0.030 0.000 0.934 201 S CB -0.584 62.603 63.200 -0.021 0.000 0.778 201 S HN 0.296 nan 8.310 nan 0.000 0.517 202 S N -1.027 114.562 115.700 -0.185 0.000 2.512 202 S HA 0.406 4.880 4.470 0.006 0.000 0.216 202 S C -0.141 174.117 174.600 -0.571 0.000 1.006 202 S CA -0.672 57.314 58.200 -0.358 0.000 0.915 202 S CB -0.323 62.626 63.200 -0.417 0.000 0.824 202 S HN 0.551 nan 8.310 nan 0.000 0.497 203 Y N 1.119 121.296 120.300 -0.205 0.000 2.576 203 Y HA 0.489 5.042 4.550 0.005 0.000 0.346 203 Y C 1.472 177.178 175.900 -0.323 0.000 1.018 203 Y CA -0.666 57.295 58.100 -0.233 0.000 1.050 203 Y CB 1.807 40.112 38.460 -0.258 0.000 1.280 203 Y HN 0.092 nan 8.280 nan 0.000 0.474 204 S N -1.012 114.661 115.700 -0.044 0.000 2.461 204 S HA -0.079 4.394 4.470 0.006 0.000 0.228 204 S C 1.271 175.748 174.600 -0.205 0.000 1.005 204 S CA 0.890 59.025 58.200 -0.108 0.000 0.942 204 S CB -0.290 62.904 63.200 -0.010 0.000 0.776 204 S HN 0.752 nan 8.310 nan 0.000 0.514 205 V N 0.261 120.002 119.914 -0.289 0.000 0.558 205 V HA -0.253 3.870 4.120 0.006 0.000 0.092 205 V C 0.510 176.585 176.094 -0.031 0.000 2.022 205 V CA 1.840 63.913 62.300 -0.378 0.000 3.478 205 V CB -1.445 29.823 31.823 -0.925 0.000 0.770 205 V HN 0.614 nan 8.190 nan 0.000 0.801 206 I N 3.229 123.841 120.570 0.071 0.000 2.243 206 I HA 0.299 4.472 4.170 0.006 0.000 0.297 206 I C 0.955 177.226 176.117 0.257 0.000 1.161 206 I CA 0.625 62.048 61.300 0.204 0.000 1.298 206 I CB -0.143 38.032 38.000 0.292 0.000 1.475 206 I HN 0.647 nan 8.210 nan 0.000 0.561 207 S N 3.129 118.954 115.700 0.209 0.000 2.600 207 S HA 0.092 4.565 4.470 0.006 0.000 0.265 207 S C 1.527 176.215 174.600 0.147 0.000 1.325 207 S CA -0.133 58.172 58.200 0.174 0.000 1.002 207 S CB 0.901 64.164 63.200 0.105 0.000 0.921 207 S HN 0.670 nan 8.310 nan 0.000 0.554 208 S N 0.480 116.171 115.700 -0.016 0.000 2.441 208 S HA -0.238 4.236 4.470 0.006 0.000 0.242 208 S C 1.247 175.637 174.600 -0.350 0.000 1.018 208 S CA 1.431 59.419 58.200 -0.352 0.000 0.988 208 S CB -0.908 62.166 63.200 -0.210 0.000 0.778 208 S HN 0.898 nan 8.310 nan 0.000 0.498 209 D N 0.775 121.107 120.400 -0.113 0.000 2.355 209 D HA -0.017 4.627 4.640 0.006 0.000 0.218 209 D C 1.375 177.684 176.300 0.015 0.000 1.004 209 D CA 0.321 54.289 54.000 -0.054 0.000 0.880 209 D CB -0.328 40.478 40.800 0.010 0.000 0.911 209 D HN 0.522 nan 8.370 nan 0.000 0.528 210 M N -0.156 119.492 119.600 0.080 0.000 2.493 210 M HA 0.190 4.674 4.480 0.006 0.000 0.244 210 M C -0.781 175.713 176.300 0.323 0.000 1.182 210 M CA -0.247 55.175 55.300 0.202 0.000 0.981 210 M CB 0.009 32.753 32.600 0.241 0.000 1.551 210 M HN 0.057 nan 8.290 nan 0.000 0.476 211 Y N -4.254 116.097 120.300 0.085 0.000 2.713 211 Y HA 0.644 5.197 4.550 0.005 0.000 0.335 211 Y C -1.147 174.797 175.900 0.073 0.000 1.222 211 Y CA -1.422 56.737 58.100 0.097 0.000 1.061 211 Y CB 0.744 39.259 38.460 0.093 0.000 1.314 211 Y HN -0.262 nan 8.280 nan 0.000 0.453 212 T N 1.818 116.516 114.554 0.240 0.000 2.841 212 T HA 0.732 5.086 4.350 0.006 0.000 0.283 212 T C -0.307 174.425 174.700 0.053 0.000 1.000 212 T CA -0.314 61.805 62.100 0.032 0.000 0.977 212 T CB 1.406 70.220 68.868 -0.091 0.000 0.979 212 T HN 0.973 nan 8.240 nan 0.000 0.446 213 A N 3.153 125.964 122.820 -0.015 0.000 2.546 213 A HA 0.280 4.603 4.320 0.006 0.000 0.243 213 A C 1.579 179.129 177.584 -0.056 0.000 1.063 213 A CA -0.189 51.856 52.037 0.014 0.000 0.757 213 A CB -0.290 18.706 19.000 -0.008 0.000 0.991 213 A HN 1.024 nan 8.150 nan 0.000 0.503 214 L N 1.762 122.974 121.223 -0.018 0.000 2.129 214 L HA -0.221 4.123 4.340 0.006 0.000 0.212 214 L C 2.130 179.036 176.870 0.059 0.000 1.087 214 L CA 1.672 56.467 54.840 -0.076 0.000 0.757 214 L CB -0.477 41.588 42.059 0.010 0.000 0.896 214 L HN 0.992 nan 8.230 nan 0.000 0.434 215 N N -0.763 117.986 118.700 0.083 0.000 2.461 215 N HA -0.114 4.630 4.740 0.006 0.000 0.188 215 N C 0.997 176.518 175.510 0.019 0.000 1.134 215 N CA 0.571 53.685 53.050 0.107 0.000 0.878 215 N CB 0.062 38.596 38.487 0.078 0.000 0.972 215 N HN 0.215 nan 8.380 nan 0.000 0.456 216 K N -0.483 119.877 120.400 -0.066 0.000 2.438 216 K HA 0.352 4.675 4.320 0.006 0.000 0.206 216 K C 1.300 177.745 176.600 -0.259 0.000 1.081 216 K CA 0.267 56.474 56.287 -0.133 0.000 1.053 216 K CB 0.610 33.032 32.500 -0.129 0.000 0.908 216 K HN 0.169 nan 8.250 nan 0.000 0.556 217 A N 1.547 124.178 122.820 -0.316 0.000 1.917 217 A HA -0.256 4.067 4.320 0.006 0.000 0.219 217 A C 2.166 179.499 177.584 -0.418 0.000 1.182 217 A CA 1.842 53.524 52.037 -0.591 0.000 0.633 217 A CB -0.421 18.329 19.000 -0.416 0.000 0.819 217 A HN 0.412 nan 8.150 nan 0.000 0.448 218 Q N -0.754 118.777 119.800 -0.449 0.000 2.364 218 Q HA -0.017 4.326 4.340 0.006 0.000 0.209 218 Q C 1.711 177.490 176.000 -0.368 0.000 0.977 218 Q CA 1.094 56.428 55.803 -0.781 0.000 0.885 218 Q CB -0.283 27.916 28.738 -0.898 0.000 0.941 218 Q HN 0.632 nan 8.270 nan 0.000 0.464 219 A N -0.201 122.467 122.820 -0.254 0.000 2.218 219 A HA 0.047 4.370 4.320 0.006 0.000 0.209 219 A C 0.474 177.994 177.584 -0.106 0.000 1.168 219 A CA -0.075 51.869 52.037 -0.154 0.000 0.804 219 A CB 0.193 19.116 19.000 -0.128 0.000 0.834 219 A HN 0.275 nan 8.150 nan 0.000 0.482 220 Q N 0.266 119.997 119.800 -0.115 0.000 2.327 220 Q HA 0.199 4.543 4.340 0.006 0.000 0.254 220 Q C 0.280 176.318 176.000 0.063 0.000 0.952 220 Q CA 0.036 55.832 55.803 -0.012 0.000 0.884 220 Q CB 1.115 29.877 28.738 0.041 0.000 1.224 220 Q HN 0.421 nan 8.270 nan 0.000 0.422 221 K N 0.667 121.110 120.400 0.073 0.000 2.076 221 K HA -0.017 4.307 4.320 0.006 0.000 0.204 221 K C 1.137 177.807 176.600 0.116 0.000 1.051 221 K CA 1.180 57.514 56.287 0.079 0.000 0.949 221 K CB 0.221 32.757 32.500 0.060 0.000 0.726 221 K HN 0.688 nan 8.250 nan 0.000 0.443 222 G N 1.138 110.025 108.800 0.146 0.000 3.286 222 G HA2 0.073 4.036 3.960 0.006 0.000 0.166 222 G HA3 0.073 4.036 3.960 0.006 0.000 0.166 222 G C -1.042 173.987 174.900 0.215 0.000 1.155 222 G CA -0.389 44.804 45.100 0.155 0.000 0.871 222 G HN 0.195 nan 8.290 nan 0.000 0.637 223 D N -0.442 120.045 120.400 0.145 0.000 2.387 223 D HA 0.545 5.188 4.640 0.006 0.000 0.251 223 D C -0.542 175.851 176.300 0.153 0.000 1.141 223 D CA -0.207 53.817 54.000 0.039 0.000 0.987 223 D CB 1.563 42.355 40.800 -0.014 0.000 1.116 223 D HN 0.367 nan 8.370 nan 0.000 0.491 224 F N -2.673 117.315 119.950 0.064 0.000 2.745 224 F HA 0.507 5.037 4.527 0.005 0.000 0.316 224 F C -1.325 174.510 175.800 0.059 0.000 1.155 224 F CA -1.200 56.834 58.000 0.057 0.000 0.937 224 F CB 1.026 40.051 39.000 0.041 0.000 1.361 224 F HN 0.012 nan 8.300 nan 0.000 0.472 225 D N 0.809 121.392 120.400 0.305 0.000 2.299 225 D HA 0.600 5.243 4.640 0.006 0.000 0.243 225 D C -1.104 175.392 176.300 0.326 0.000 0.982 225 D CA -0.352 53.770 54.000 0.204 0.000 0.924 225 D CB 2.532 43.445 40.800 0.188 0.000 1.238 225 D HN 0.689 nan 8.370 nan 0.000 0.484 226 V N -0.888 119.133 119.914 0.178 0.000 3.049 226 V HA 0.645 4.769 4.120 0.006 0.000 0.309 226 V C -1.685 174.381 176.094 -0.047 0.000 1.148 226 V CA -0.516 61.870 62.300 0.143 0.000 0.990 226 V CB 2.214 34.107 31.823 0.116 0.000 1.039 226 V HN 0.275 nan 8.190 nan 0.000 0.430 227 V N 5.030 124.823 119.914 -0.202 0.000 2.443 227 V HA 0.982 5.105 4.120 0.006 0.000 0.293 227 V C 0.294 176.291 176.094 -0.161 0.000 1.021 227 V CA 0.458 62.575 62.300 -0.305 0.000 0.848 227 V CB 0.806 32.152 31.823 -0.795 0.000 0.998 227 V HN 1.543 nan 8.190 nan 0.000 0.424 228 A N 4.531 127.302 122.820 -0.082 0.000 2.583 228 A HA 0.849 5.173 4.320 0.006 0.000 0.289 228 A C -1.040 176.516 177.584 -0.046 0.000 1.151 228 A CA -0.883 51.121 52.037 -0.055 0.000 0.695 228 A CB 1.886 20.866 19.000 -0.033 0.000 1.290 228 A HN 0.655 nan 8.150 nan 0.000 0.419 229 K N 0.950 121.323 120.400 -0.045 0.000 2.156 229 K HA 0.519 4.842 4.320 0.006 0.000 0.271 229 K C -0.788 175.784 176.600 -0.048 0.000 0.995 229 K CA -0.599 55.661 56.287 -0.045 0.000 0.890 229 K CB 0.521 32.992 32.500 -0.048 0.000 1.073 229 K HN 0.527 nan 8.250 nan 0.000 0.454 230 I N 6.296 126.838 120.570 -0.047 0.000 2.379 230 I HA -0.019 4.155 4.170 0.006 0.000 0.290 230 I C 0.884 176.976 176.117 -0.042 0.000 1.063 230 I CA -0.006 61.264 61.300 -0.049 0.000 1.351 230 I CB 0.659 38.627 38.000 -0.053 0.000 1.410 230 I HN 0.759 nan 8.210 nan 0.000 0.505 231 L N 5.072 126.268 121.223 -0.045 0.000 2.416 231 L HA 0.192 4.536 4.340 0.006 0.000 0.216 231 L C 0.705 177.571 176.870 -0.007 0.000 1.098 231 L CA 1.007 55.825 54.840 -0.037 0.000 0.840 231 L CB -0.142 41.883 42.059 -0.057 0.000 0.981 231 L HN 0.726 nan 8.230 nan 0.000 0.462 232 Q N -1.123 118.677 119.800 0.002 0.000 2.479 232 Q HA 0.406 4.750 4.340 0.006 0.000 0.276 232 Q C -2.042 173.983 176.000 0.041 0.000 0.989 232 Q CA -0.402 55.421 55.803 0.032 0.000 0.864 232 Q CB 2.075 30.850 28.738 0.061 0.000 1.444 232 Q HN -0.224 nan 8.270 nan 0.000 0.388 233 V N 3.308 123.247 119.914 0.042 0.000 2.349 233 V HA 0.309 4.432 4.120 0.006 0.000 0.284 233 V C -0.942 175.189 176.094 0.063 0.000 1.014 233 V CA -0.606 61.719 62.300 0.042 0.000 0.826 233 V CB 1.019 32.846 31.823 0.007 0.000 1.009 233 V HN 0.747 nan 8.190 nan 0.000 0.431 234 H N 3.168 122.214 119.070 -0.041 0.000 2.488 234 H HA 0.381 4.941 4.556 0.006 0.000 0.322 234 H C 0.106 175.369 175.328 -0.107 0.000 1.078 234 H CA -0.451 55.528 56.048 -0.114 0.000 1.260 234 H CB 1.282 30.958 29.762 -0.143 0.000 1.425 234 H HN 0.705 nan 8.280 nan 0.000 0.471 235 E N 5.647 125.508 120.200 -0.565 0.000 1.791 235 E HA 0.007 4.360 4.350 0.006 0.000 0.263 235 E C 0.556 176.761 176.600 -0.657 0.000 1.213 235 E CA -0.271 55.862 56.400 -0.446 0.000 0.991 235 E CB 0.143 29.684 29.700 -0.264 0.000 1.068 235 E HN 0.685 nan 8.360 nan 0.000 0.417 236 L N 4.447 125.393 121.223 -0.461 0.000 2.012 236 L HA -0.103 4.240 4.340 0.006 0.000 0.210 236 L C 0.100 176.900 176.870 -0.116 0.000 1.073 236 L CA 2.245 56.930 54.840 -0.259 0.000 0.748 236 L CB -0.082 41.951 42.059 -0.042 0.000 0.891 236 L HN 0.722 nan 8.230 nan 0.000 0.431 237 D N -4.929 115.424 120.400 -0.078 0.000 2.838 237 D HA 0.053 4.697 4.640 0.006 0.000 0.334 237 D C 0.570 176.808 176.300 -0.104 0.000 1.315 237 D CA -0.225 53.752 54.000 -0.038 0.000 0.917 237 D CB 0.021 40.853 40.800 0.054 0.000 1.435 237 D HN -0.015 nan 8.370 nan 0.000 0.517 238 E N -1.310 118.757 120.200 -0.221 0.000 2.171 238 E HA -0.254 4.100 4.350 0.006 0.000 0.197 238 E C 0.475 176.797 176.600 -0.463 0.000 0.997 238 E CA 1.612 57.744 56.400 -0.447 0.000 0.810 238 E CB -0.069 29.166 29.700 -0.776 0.000 0.738 238 E HN 0.576 nan 8.360 nan 0.000 0.467 239 Y N -1.115 119.171 120.300 -0.022 0.000 2.444 239 Y HA 0.272 4.825 4.550 0.006 0.000 0.252 239 Y C 0.367 176.249 175.900 -0.031 0.000 1.091 239 Y CA -0.136 57.948 58.100 -0.027 0.000 1.276 239 Y CB 0.675 39.117 38.460 -0.029 0.000 1.170 239 Y HN -0.182 nan 8.280 nan 0.000 0.517 240 T N 1.378 116.009 114.554 0.128 0.000 2.841 240 T HA 0.368 4.722 4.350 0.006 0.000 0.283 240 T C -0.587 174.121 174.700 0.012 0.000 1.000 240 T CA -0.932 61.210 62.100 0.070 0.000 0.977 240 T CB 1.708 70.622 68.868 0.077 0.000 0.979 240 T HN -0.029 nan 8.240 nan 0.000 0.446 241 N N 1.946 120.661 118.700 0.026 0.000 2.466 241 N HA 0.316 5.059 4.740 0.006 0.000 0.294 241 N C -0.594 174.945 175.510 0.048 0.000 1.129 241 N CA -0.583 52.471 53.050 0.007 0.000 0.931 241 N CB 1.910 40.412 38.487 0.026 0.000 1.193 241 N HN 0.734 nan 8.380 nan 0.000 0.500 242 E N 2.045 122.287 120.200 0.071 0.000 2.145 242 E HA 0.229 4.582 4.350 0.006 0.000 0.262 242 E C -1.038 175.661 176.600 0.165 0.000 0.883 242 E CA -0.647 55.837 56.400 0.140 0.000 0.748 242 E CB 0.710 30.523 29.700 0.188 0.000 1.140 242 E HN 0.232 nan 8.360 nan 0.000 0.417 243 L N 4.073 125.377 121.223 0.135 0.000 2.371 243 L HA 0.308 4.651 4.340 0.006 0.000 0.272 243 L C 0.186 177.108 176.870 0.086 0.000 1.124 243 L CA 0.226 55.117 54.840 0.085 0.000 0.816 243 L CB 1.002 43.076 42.059 0.025 0.000 1.129 243 L HN 0.470 nan 8.230 nan 0.000 0.448 244 K N 4.320 124.718 120.400 -0.003 0.000 2.316 244 K HA 0.571 4.894 4.320 0.006 0.000 0.267 244 K C -1.385 175.110 176.600 -0.176 0.000 1.025 244 K CA -0.429 55.721 56.287 -0.228 0.000 0.896 244 K CB 0.530 32.942 32.500 -0.146 0.000 1.124 244 K HN 0.509 nan 8.250 nan 0.000 0.451 245 L N 3.270 124.382 121.223 -0.184 0.000 2.334 245 L HA 0.581 4.924 4.340 0.006 0.000 0.272 245 L C -0.442 176.395 176.870 -0.055 0.000 1.020 245 L CA -0.935 53.857 54.840 -0.080 0.000 0.812 245 L CB 1.759 43.804 42.059 -0.023 0.000 1.264 245 L HN 0.533 nan 8.230 nan 0.000 0.439 246 K N 1.566 121.947 120.400 -0.031 0.000 2.553 246 K HA 0.291 4.614 4.320 0.006 0.000 0.250 246 K C -1.728 174.871 176.600 -0.002 0.000 0.953 246 K CA -0.601 55.681 56.287 -0.008 0.000 0.800 246 K CB 1.834 34.314 32.500 -0.034 0.000 1.243 246 K HN 0.728 nan 8.250 nan 0.000 0.435 247 D N 2.515 122.929 120.400 0.024 0.000 2.588 247 D HA 0.258 4.902 4.640 0.006 0.000 0.268 247 D C 0.768 177.083 176.300 0.025 0.000 1.176 247 D CA -0.405 53.606 54.000 0.019 0.000 1.080 247 D CB 0.883 41.707 40.800 0.041 0.000 1.186 247 D HN 0.413 nan 8.370 nan 0.000 0.619 248 A N -0.305 122.538 122.820 0.038 0.000 2.125 248 A HA -0.110 4.214 4.320 0.006 0.000 0.219 248 A C 1.950 179.555 177.584 0.036 0.000 1.156 248 A CA 2.043 54.101 52.037 0.035 0.000 0.671 248 A CB -0.958 18.074 19.000 0.054 0.000 0.794 248 A HN 0.595 nan 8.150 nan 0.000 0.459 249 S N -2.100 113.628 115.700 0.048 0.000 2.562 249 S HA 0.346 4.819 4.470 0.006 0.000 0.221 249 S C 1.501 176.124 174.600 0.038 0.000 0.975 249 S CA 1.128 59.352 58.200 0.041 0.000 0.918 249 S CB -0.289 62.939 63.200 0.047 0.000 0.772 249 S HN 1.867 nan 8.310 nan 0.000 0.531 250 G N 0.130 108.952 108.800 0.037 0.000 2.176 250 G HA2 -0.225 3.739 3.960 0.006 0.000 0.253 250 G HA3 -0.225 3.739 3.960 0.006 0.000 0.253 250 G C -0.033 174.894 174.900 0.046 0.000 0.979 250 G CA 0.118 45.235 45.100 0.029 0.000 0.641 250 G HN 0.539 nan 8.290 nan 0.000 0.530 251 Q N 0.280 120.132 119.800 0.087 0.000 2.293 251 Q HA 0.528 4.871 4.340 0.006 0.000 0.251 251 Q C 0.212 176.301 176.000 0.148 0.000 0.930 251 Q CA -0.113 55.771 55.803 0.136 0.000 0.893 251 Q CB 1.765 30.654 28.738 0.252 0.000 1.215 251 Q HN 0.256 nan 8.270 nan 0.000 0.425 252 V N 4.222 124.182 119.914 0.076 0.000 2.472 252 V HA 0.484 4.607 4.120 0.006 0.000 0.290 252 V C -0.497 175.584 176.094 -0.022 0.000 1.037 252 V CA -0.300 61.998 62.300 -0.004 0.000 0.908 252 V CB 0.892 32.650 31.823 -0.109 0.000 0.985 252 V HN 0.577 nan 8.190 nan 0.000 0.454 253 F N 2.689 122.524 119.950 -0.192 0.000 2.613 253 F HA 0.690 5.221 4.527 0.006 0.000 0.314 253 F C -0.618 174.998 175.800 -0.307 0.000 1.075 253 F CA -0.748 57.177 58.000 -0.126 0.000 0.945 253 F CB 2.105 41.105 39.000 0.001 0.000 1.310 253 F HN 0.321 nan 8.300 nan 0.000 0.467 254 Y N -0.060 120.349 120.300 0.182 0.000 2.549 254 Y HA 0.679 5.232 4.550 0.006 0.000 0.339 254 Y C 0.090 176.063 175.900 0.122 0.000 1.053 254 Y CA -0.786 57.377 58.100 0.106 0.000 1.105 254 Y CB 2.410 40.892 38.460 0.038 0.000 1.258 254 Y HN 0.476 nan 8.280 nan 0.000 0.478 255 T N 2.195 116.893 114.554 0.240 0.000 3.047 255 T HA 0.436 4.790 4.350 0.006 0.000 0.340 255 T C -1.655 173.119 174.700 0.124 0.000 1.421 255 T CA -0.718 61.472 62.100 0.150 0.000 1.090 255 T CB 0.578 69.502 68.868 0.092 0.000 1.292 255 T HN 0.520 nan 8.240 nan 0.000 0.480 256 L N 3.201 124.483 121.223 0.098 0.000 2.349 256 L HA 0.588 4.932 4.340 0.006 0.000 0.275 256 L C 0.394 177.328 176.870 0.107 0.000 1.115 256 L CA -0.444 54.449 54.840 0.088 0.000 0.820 256 L CB 1.474 43.570 42.059 0.061 0.000 1.135 256 L HN 0.571 nan 8.230 nan 0.000 0.445 257 S N 4.363 120.136 115.700 0.122 0.000 2.774 257 S HA 0.454 4.927 4.470 0.006 0.000 0.297 257 S C -0.458 174.229 174.600 0.145 0.000 1.143 257 S CA -0.712 57.616 58.200 0.213 0.000 1.090 257 S CB 0.525 63.848 63.200 0.206 0.000 1.019 257 S HN 0.447 nan 8.310 nan 0.000 0.482 258 L N 5.638 126.898 121.223 0.062 0.000 2.540 258 L HA 0.142 4.486 4.340 0.006 0.000 0.276 258 L C 1.655 178.529 176.870 0.005 0.000 1.212 258 L CA -0.087 54.744 54.840 -0.015 0.000 0.893 258 L CB 0.402 42.381 42.059 -0.133 0.000 1.138 258 L HN 0.739 nan 8.230 nan 0.000 0.491 259 K N 2.265 122.686 120.400 0.035 0.000 2.032 259 K HA -0.228 4.095 4.320 0.006 0.000 0.209 259 K C 1.761 178.383 176.600 0.036 0.000 1.048 259 K CA 1.300 57.612 56.287 0.042 0.000 0.927 259 K CB -0.156 32.363 32.500 0.030 0.000 0.712 259 K HN 0.476 nan 8.250 nan 0.000 0.441 260 L N 1.744 122.977 121.223 0.016 0.000 2.093 260 L HA -0.153 4.190 4.340 0.006 0.000 0.208 260 L C 2.212 179.087 176.870 0.008 0.000 1.085 260 L CA 1.780 56.634 54.840 0.022 0.000 0.755 260 L CB -0.248 41.822 42.059 0.018 0.000 0.904 260 L HN 0.026 nan 8.230 nan 0.000 0.435 261 K N -0.945 119.363 120.400 -0.152 0.000 2.062 261 K HA -0.072 4.252 4.320 0.006 0.000 0.205 261 K C 0.087 176.552 176.600 -0.226 0.000 1.051 261 K CA 1.114 57.166 56.287 -0.391 0.000 0.941 261 K CB -0.063 31.828 32.500 -1.016 0.000 0.719 261 K HN 0.330 nan 8.250 nan 0.000 0.440 262 F N 1.447 121.491 119.950 0.156 0.000 2.471 262 F HA 0.282 4.812 4.527 0.006 0.000 0.318 262 F C -1.879 174.024 175.800 0.172 0.000 1.308 262 F CA -1.942 56.213 58.000 0.259 0.000 1.162 262 F CB 1.599 40.690 39.000 0.151 0.000 1.383 262 F HN 0.032 nan 8.300 nan 0.000 0.552 263 P HA -0.154 nan 4.420 nan 0.000 0.242 263 P C 0.870 178.238 177.300 0.113 0.000 1.197 263 P CA 1.171 64.350 63.100 0.131 0.000 0.765 263 P CB -0.141 31.602 31.700 0.072 0.000 0.936 264 H N -0.458 118.537 119.070 -0.125 0.000 2.539 264 H HA 0.126 4.685 4.556 0.006 0.000 0.269 264 H C 0.604 175.895 175.328 -0.061 0.000 0.980 264 H CA -0.358 55.611 56.048 -0.132 0.000 1.152 264 H CB -1.539 28.078 29.762 -0.243 0.000 1.407 264 H HN -0.082 nan 8.280 nan 0.000 0.564 265 V N 0.709 120.436 119.914 -0.311 0.000 2.673 265 V HA 0.345 4.468 4.120 0.006 0.000 0.303 265 V C 0.140 176.161 176.094 -0.122 0.000 1.046 265 V CA -0.528 61.609 62.300 -0.272 0.000 1.126 265 V CB 0.690 32.406 31.823 -0.177 0.000 0.934 265 V HN 0.216 nan 8.190 nan 0.000 0.487 266 R N 2.291 122.729 120.500 -0.103 0.000 2.584 266 R HA 0.435 4.778 4.340 0.006 0.000 0.276 266 R C -0.425 175.849 176.300 -0.042 0.000 1.046 266 R CA -0.609 55.459 56.100 -0.053 0.000 0.906 266 R CB 1.904 32.182 30.300 -0.037 0.000 1.215 266 R HN 0.862 nan 8.270 nan 0.000 0.449 267 T N 0.820 115.359 114.554 -0.025 0.000 2.928 267 T HA 0.243 4.597 4.350 0.006 0.000 0.305 267 T C 1.272 175.961 174.700 -0.020 0.000 1.035 267 T CA 1.740 63.828 62.100 -0.019 0.000 1.145 267 T CB 0.485 69.350 68.868 -0.005 0.000 0.963 267 T HN 0.818 nan 8.240 nan 0.000 0.545 268 G N 2.408 111.193 108.800 -0.024 0.000 2.176 268 G HA2 -0.186 3.777 3.960 0.006 0.000 0.253 268 G HA3 -0.186 3.777 3.960 0.006 0.000 0.253 268 G C 0.037 174.922 174.900 -0.026 0.000 0.979 268 G CA -0.237 44.848 45.100 -0.025 0.000 0.641 268 G HN 0.620 nan 8.290 nan 0.000 0.530 269 E N -0.241 119.943 120.200 -0.026 0.000 2.250 269 E HA 0.617 4.970 4.350 0.006 0.000 0.269 269 E C 0.092 176.684 176.600 -0.012 0.000 1.018 269 E CA -0.587 55.804 56.400 -0.015 0.000 0.873 269 E CB 2.100 31.792 29.700 -0.013 0.000 1.134 269 E HN 0.152 nan 8.360 nan 0.000 0.403 270 V N 2.014 121.938 119.914 0.016 0.000 2.472 270 V HA 0.391 4.515 4.120 0.006 0.000 0.290 270 V C 0.220 176.408 176.094 0.156 0.000 1.037 270 V CA -0.605 61.714 62.300 0.030 0.000 0.908 270 V CB 1.463 33.255 31.823 -0.051 0.000 0.985 270 V HN 0.493 nan 8.190 nan 0.000 0.454 271 V N 2.590 122.572 119.914 0.113 0.000 3.102 271 V HA 0.741 4.864 4.120 0.006 0.000 0.312 271 V C -0.614 175.539 176.094 0.098 0.000 1.135 271 V CA -1.164 61.202 62.300 0.110 0.000 1.022 271 V CB 2.097 33.883 31.823 -0.061 0.000 1.056 271 V HN 0.898 nan 8.190 nan 0.000 0.436 272 R N 2.561 123.066 120.500 0.010 0.000 2.387 272 R HA 0.617 4.961 4.340 0.006 0.000 0.314 272 R C -1.404 174.849 176.300 -0.078 0.000 0.958 272 R CA -0.769 55.315 56.100 -0.028 0.000 0.846 272 R CB 1.430 31.694 30.300 -0.059 0.000 1.147 272 R HN 0.799 nan 8.270 nan 0.000 0.447 273 I N 4.932 125.461 120.570 -0.070 0.000 2.304 273 I HA 0.229 4.402 4.170 0.006 0.000 0.291 273 I C 0.216 176.303 176.117 -0.051 0.000 1.018 273 I CA -0.758 60.484 61.300 -0.095 0.000 1.260 273 I CB 0.954 38.892 38.000 -0.103 0.000 1.390 273 I HN 0.533 nan 8.210 nan 0.000 0.475 274 R N 5.602 126.081 120.500 -0.035 0.000 2.196 274 R HA 0.332 4.675 4.340 0.006 0.000 0.340 274 R C -0.085 176.218 176.300 0.005 0.000 1.043 274 R CA 0.132 56.237 56.100 0.007 0.000 0.883 274 R CB 0.163 30.484 30.300 0.036 0.000 1.078 274 R HN 0.704 nan 8.270 nan 0.000 0.462 275 S N 2.277 117.962 115.700 -0.026 0.000 3.781 275 S HA 0.008 4.482 4.470 0.006 0.000 0.657 275 S C -1.115 173.377 174.600 -0.180 0.000 0.579 275 S CA 0.241 58.408 58.200 -0.055 0.000 1.435 275 S CB -1.418 61.846 63.200 0.107 0.000 0.862 275 S HN 1.101 nan 8.310 nan 0.000 0.955 276 A N 3.804 126.369 122.820 -0.425 0.000 2.423 276 A HA 0.997 5.320 4.320 0.006 0.000 0.304 276 A C 0.154 177.256 177.584 -0.803 0.000 1.104 276 A CA 0.038 51.750 52.037 -0.541 0.000 0.757 276 A CB 1.797 20.457 19.000 -0.567 0.000 1.313 276 A HN 1.736 nan 8.150 nan 0.000 0.423 277 T N -1.856 112.457 114.554 -0.401 0.000 2.907 277 T HA 0.574 4.927 4.350 0.006 0.000 0.292 277 T C -0.828 173.968 174.700 0.160 0.000 1.043 277 T CA -0.434 61.602 62.100 -0.107 0.000 1.003 277 T CB 1.146 70.033 68.868 0.032 0.000 1.084 277 T HN 0.723 nan 8.240 nan 0.000 0.483 278 Y N 1.707 122.203 120.300 0.326 0.000 2.335 278 Y HA 0.390 4.943 4.550 0.005 0.000 0.331 278 Y C 0.049 176.085 175.900 0.227 0.000 1.094 278 Y CA -0.446 57.860 58.100 0.344 0.000 1.253 278 Y CB 0.807 39.473 38.460 0.343 0.000 1.203 278 Y HN 0.780 nan 8.280 nan 0.000 0.508 279 D N 5.401 125.676 120.400 -0.209 0.000 2.365 279 D HA 0.067 4.710 4.640 0.006 0.000 0.237 279 D C 0.245 176.475 176.300 -0.116 0.000 1.190 279 D CA 0.128 54.067 54.000 -0.101 0.000 0.867 279 D CB 0.762 41.511 40.800 -0.086 0.000 1.050 279 D HN 0.774 nan 8.370 nan 0.000 0.491 280 E N 1.356 121.642 120.200 0.143 0.000 2.482 280 E HA -0.069 4.284 4.350 0.006 0.000 0.196 280 E C 1.331 177.998 176.600 0.112 0.000 1.047 280 E CA 0.596 57.132 56.400 0.228 0.000 0.869 280 E CB 0.244 30.092 29.700 0.247 0.000 0.836 280 E HN 0.580 nan 8.360 nan 0.000 0.520 281 T N -2.252 112.336 114.554 0.056 0.000 3.081 281 T HA 0.095 4.448 4.350 0.006 0.000 0.250 281 T C 0.937 175.644 174.700 0.012 0.000 1.100 281 T CA -0.267 61.854 62.100 0.035 0.000 1.038 281 T CB 0.300 69.184 68.868 0.026 0.000 0.962 281 T HN -0.216 nan 8.240 nan 0.000 0.516 282 S N 2.389 118.082 115.700 -0.011 0.000 2.411 282 S HA 0.353 4.826 4.470 0.006 0.000 0.294 282 S C 1.400 175.990 174.600 -0.018 0.000 1.115 282 S CA -0.409 57.773 58.200 -0.029 0.000 1.071 282 S CB 1.237 64.399 63.200 -0.063 0.000 0.967 282 S HN 0.680 nan 8.310 nan 0.000 0.488 283 T N 0.857 115.407 114.554 -0.006 0.000 3.010 283 T HA 0.021 4.374 4.350 0.006 0.000 0.252 283 T C 1.365 176.060 174.700 -0.008 0.000 1.047 283 T CA 0.099 62.202 62.100 0.004 0.000 1.140 283 T CB -0.031 68.843 68.868 0.009 0.000 0.885 283 T HN 0.353 nan 8.240 nan 0.000 0.464 284 Q N 1.737 121.524 119.800 -0.021 0.000 2.245 284 Q HA 0.176 4.519 4.340 0.006 0.000 0.201 284 Q C 0.596 176.571 176.000 -0.042 0.000 0.955 284 Q CA 0.879 56.665 55.803 -0.028 0.000 0.870 284 Q CB 0.018 28.738 28.738 -0.030 0.000 0.945 284 Q HN 0.819 nan 8.270 nan 0.000 0.461 285 K N -1.079 119.287 120.400 -0.056 0.000 2.556 285 K HA 0.399 4.723 4.320 0.006 0.000 0.274 285 K C -0.820 175.724 176.600 -0.094 0.000 0.966 285 K CA -0.941 55.313 56.287 -0.056 0.000 0.865 285 K CB 1.455 33.902 32.500 -0.088 0.000 1.444 285 K HN -0.400 nan 8.250 nan 0.000 0.433 286 K N 1.845 122.137 120.400 -0.179 0.000 2.338 286 K HA 0.252 4.575 4.320 0.006 0.000 0.290 286 K C -0.610 175.834 176.600 -0.261 0.000 1.069 286 K CA -0.400 55.574 56.287 -0.521 0.000 0.941 286 K CB 1.028 32.782 32.500 -1.244 0.000 1.023 286 K HN 0.448 nan 8.250 nan 0.000 0.477 287 V N 4.933 124.804 119.914 -0.072 0.000 2.680 287 V HA 0.441 4.564 4.120 0.006 0.000 0.309 287 V C 0.094 176.327 176.094 0.231 0.000 1.052 287 V CA -1.001 61.391 62.300 0.154 0.000 0.908 287 V CB 2.042 33.894 31.823 0.049 0.000 1.001 287 V HN 0.537 nan 8.190 nan 0.000 0.431 288 L N 4.766 126.142 121.223 0.255 0.000 2.317 288 L HA 0.617 4.960 4.340 0.006 0.000 0.281 288 L C -0.681 176.217 176.870 0.047 0.000 1.024 288 L CA -0.494 54.422 54.840 0.126 0.000 0.810 288 L CB 1.860 43.960 42.059 0.067 0.000 1.240 288 L HN 0.466 nan 8.230 nan 0.000 0.427 289 I N 3.730 124.299 120.570 -0.002 0.000 2.377 289 I HA 0.385 4.558 4.170 0.006 0.000 0.293 289 I C -0.303 175.774 176.117 -0.067 0.000 0.987 289 I CA -0.359 60.929 61.300 -0.020 0.000 1.185 289 I CB 1.579 39.572 38.000 -0.012 0.000 1.341 289 I HN 0.359 nan 8.210 nan 0.000 0.455 290 L N 4.652 125.840 121.223 -0.058 0.000 2.334 290 L HA 0.603 4.946 4.340 0.006 0.000 0.270 290 L C 0.005 176.793 176.870 -0.137 0.000 1.018 290 L CA -0.498 54.289 54.840 -0.088 0.000 0.811 290 L CB 1.830 43.882 42.059 -0.012 0.000 1.271 290 L HN 0.539 nan 8.230 nan 0.000 0.443 291 S N -2.380 113.164 115.700 -0.260 0.000 2.766 291 S HA 0.233 4.706 4.470 0.006 0.000 0.307 291 S C 0.729 175.145 174.600 -0.308 0.000 1.121 291 S CA -0.564 57.404 58.200 -0.388 0.000 0.980 291 S CB 1.279 63.933 63.200 -0.910 0.000 1.159 291 S HN 0.830 nan 8.310 nan 0.000 0.546 292 H N -0.219 118.618 119.070 -0.388 0.000 2.489 292 H HA -0.101 4.459 4.556 0.006 0.000 0.293 292 H C 1.341 176.648 175.328 -0.034 0.000 1.066 292 H CA 1.774 57.724 56.048 -0.164 0.000 1.305 292 H CB -0.506 29.248 29.762 -0.015 0.000 1.386 292 H HN 0.742 nan 8.280 nan 0.000 0.551 293 Y N 0.087 120.216 120.300 -0.286 0.000 2.482 293 Y HA 0.398 4.951 4.550 0.006 0.000 0.270 293 Y C 0.580 176.471 175.900 -0.015 0.000 1.152 293 Y CA -0.778 57.162 58.100 -0.267 0.000 1.292 293 Y CB -0.352 37.584 38.460 -0.873 0.000 1.070 293 Y HN 0.002 nan 8.280 nan 0.000 0.528 294 S N 1.964 117.626 115.700 -0.063 0.000 2.576 294 S HA 0.125 4.598 4.470 0.006 0.000 0.272 294 S C -0.215 174.540 174.600 0.258 0.000 1.352 294 S CA -0.356 57.887 58.200 0.072 0.000 1.021 294 S CB 0.389 63.572 63.200 -0.029 0.000 0.887 294 S HN 0.532 nan 8.310 nan 0.000 0.542 295 N N 0.413 119.235 118.700 0.203 0.000 2.264 295 N HA 0.435 5.178 4.740 0.006 0.000 0.288 295 N C -1.689 173.746 175.510 -0.126 0.000 1.094 295 N CA -0.520 52.681 53.050 0.253 0.000 0.817 295 N CB 1.013 39.676 38.487 0.292 0.000 1.604 295 N HN 0.500 nan 8.380 nan 0.000 0.473 296 I N 3.524 123.789 120.570 -0.508 0.000 2.355 296 I HA 0.439 4.613 4.170 0.006 0.000 0.288 296 I C -0.339 175.725 176.117 -0.089 0.000 0.999 296 I CA -0.563 60.424 61.300 -0.522 0.000 1.163 296 I CB 1.005 38.385 38.000 -1.033 0.000 1.316 296 I HN 0.354 nan 8.210 nan 0.000 0.454 297 I N 5.657 126.188 120.570 -0.065 0.000 2.433 297 I HA 0.331 4.504 4.170 0.006 0.000 0.292 297 I C 0.600 176.648 176.117 -0.116 0.000 1.001 297 I CA -0.452 60.838 61.300 -0.016 0.000 1.119 297 I CB 2.168 40.099 38.000 -0.116 0.000 1.289 297 I HN 0.560 nan 8.210 nan 0.000 0.438 298 T N 1.627 116.171 114.554 -0.017 0.000 2.852 298 T HA 0.627 4.980 4.350 0.006 0.000 0.281 298 T C -0.449 174.137 174.700 -0.190 0.000 0.993 298 T CA -0.446 61.653 62.100 -0.002 0.000 0.933 298 T CB 1.053 69.990 68.868 0.116 0.000 1.187 298 T HN 0.159 nan 8.240 nan 0.000 0.559 299 F N -0.012 119.956 119.950 0.030 0.000 2.538 299 F HA 0.562 5.092 4.527 0.005 0.000 0.325 299 F C 0.609 176.383 175.800 -0.044 0.000 1.066 299 F CA -1.741 56.267 58.000 0.015 0.000 0.946 299 F CB 1.249 40.291 39.000 0.069 0.000 1.199 299 F HN 0.648 nan 8.300 nan 0.000 0.473 300 I N -0.556 120.037 120.570 0.038 0.000 2.882 300 I HA 0.184 4.357 4.170 0.006 0.000 0.286 300 I C 1.024 177.155 176.117 0.024 0.000 1.139 300 I CA -0.527 60.746 61.300 -0.043 0.000 1.379 300 I CB 0.476 38.358 38.000 -0.198 0.000 1.410 300 I HN 0.718 nan 8.210 nan 0.000 0.594 301 Q N 2.382 122.188 119.800 0.011 0.000 2.156 301 Q HA -0.226 4.117 4.340 0.006 0.000 0.211 301 Q C 2.157 178.171 176.000 0.023 0.000 0.995 301 Q CA 2.569 58.383 55.803 0.018 0.000 0.877 301 Q CB -0.214 28.528 28.738 0.006 0.000 0.920 301 Q HN 0.980 nan 8.270 nan 0.000 0.416 302 S N -0.316 115.400 115.700 0.025 0.000 2.555 302 S HA -0.003 4.470 4.470 0.006 0.000 0.230 302 S C 0.942 175.593 174.600 0.084 0.000 0.978 302 S CA 0.072 58.298 58.200 0.043 0.000 0.934 302 S CB 0.110 63.337 63.200 0.047 0.000 0.766 302 S HN 0.177 nan 8.310 nan 0.000 0.533 303 S N 1.888 117.668 115.700 0.133 0.000 2.629 303 S HA 0.051 4.524 4.470 0.006 0.000 0.302 303 S C 1.122 175.722 174.600 0.000 0.000 1.244 303 S CA -0.289 58.019 58.200 0.179 0.000 1.098 303 S CB 0.496 63.830 63.200 0.223 0.000 0.858 303 S HN 0.625 nan 8.310 nan 0.000 0.502 304 K N 3.924 124.304 120.400 -0.034 0.000 2.057 304 K HA -0.103 4.220 4.320 0.006 0.000 0.206 304 K C 1.895 178.412 176.600 -0.138 0.000 1.050 304 K CA 1.256 57.490 56.287 -0.088 0.000 0.935 304 K CB -0.223 32.215 32.500 -0.102 0.000 0.715 304 K HN 0.658 nan 8.250 nan 0.000 0.439 305 L N 1.187 122.290 121.223 -0.201 0.000 2.017 305 L HA -0.067 4.277 4.340 0.006 0.000 0.208 305 L C 2.247 178.900 176.870 -0.361 0.000 1.073 305 L CA 2.110 56.786 54.840 -0.274 0.000 0.745 305 L CB -0.740 41.115 42.059 -0.341 0.000 0.894 305 L HN 0.214 nan 8.230 nan 0.000 0.432 306 A N -0.671 121.841 122.820 -0.513 0.000 1.933 306 A HA -0.258 4.065 4.320 0.006 0.000 0.218 306 A C 2.460 179.922 177.584 -0.203 0.000 1.175 306 A CA 1.978 53.755 52.037 -0.433 0.000 0.628 306 A CB -0.618 18.149 19.000 -0.389 0.000 0.814 306 A HN 0.515 nan 8.150 nan 0.000 0.444 307 K N -0.180 120.130 120.400 -0.149 0.000 2.026 307 K HA -0.176 4.147 4.320 0.006 0.000 0.208 307 K C 1.916 178.462 176.600 -0.089 0.000 1.048 307 K CA 1.681 57.913 56.287 -0.092 0.000 0.929 307 K CB -0.179 32.279 32.500 -0.069 0.000 0.713 307 K HN 0.633 nan 8.250 nan 0.000 0.439 308 E N 0.267 120.407 120.200 -0.100 0.000 2.106 308 E HA -0.182 4.172 4.350 0.006 0.000 0.192 308 E C 1.912 178.465 176.600 -0.079 0.000 0.984 308 E CA 0.811 57.163 56.400 -0.080 0.000 0.806 308 E CB 0.027 29.682 29.700 -0.075 0.000 0.750 308 E HN 0.143 nan 8.360 nan 0.000 0.458 309 L N 0.669 121.829 121.223 -0.105 0.000 2.217 309 L HA -0.069 4.274 4.340 0.006 0.000 0.211 309 L C 2.213 179.036 176.870 -0.078 0.000 1.107 309 L CA 1.348 56.131 54.840 -0.095 0.000 0.783 309 L CB -0.339 41.641 42.059 -0.131 0.000 0.919 309 L HN -0.024 nan 8.230 nan 0.000 0.442 310 R N -1.197 119.254 120.500 -0.081 0.000 2.092 310 R HA -0.092 4.251 4.340 0.006 0.000 0.231 310 R C 2.118 178.387 176.300 -0.051 0.000 1.119 310 R CA 1.241 57.305 56.100 -0.061 0.000 0.970 310 R CB -0.127 30.139 30.300 -0.056 0.000 0.864 310 R HN 0.385 nan 8.270 nan 0.000 0.440 311 A N 0.471 123.261 122.820 -0.051 0.000 1.911 311 A HA -0.079 4.244 4.320 0.006 0.000 0.212 311 A C 1.938 179.497 177.584 -0.040 0.000 1.189 311 A CA 0.826 52.837 52.037 -0.043 0.000 0.639 311 A CB -0.148 18.828 19.000 -0.040 0.000 0.839 311 A HN 0.162 nan 8.150 nan 0.000 0.449 312 K N -0.211 120.164 120.400 -0.042 0.000 2.062 312 K HA 0.046 4.369 4.320 0.006 0.000 0.205 312 K C -0.035 176.544 176.600 -0.036 0.000 1.051 312 K CA 0.625 56.890 56.287 -0.036 0.000 0.941 312 K CB -0.193 32.288 32.500 -0.033 0.000 0.719 312 K HN 0.468 nan 8.250 nan 0.000 0.440 313 I N 3.199 123.745 120.570 -0.040 0.000 2.347 313 I HA 0.025 4.199 4.170 0.006 0.000 0.294 313 I C -0.016 176.072 176.117 -0.049 0.000 1.090 313 I CA -0.358 60.917 61.300 -0.041 0.000 1.314 313 I CB 0.893 38.868 38.000 -0.042 0.000 1.423 313 I HN 0.221 nan 8.210 nan 0.000 0.503 314 Q N 4.199 123.967 119.800 -0.053 0.000 2.215 314 Q HA 0.267 4.611 4.340 0.006 0.000 0.256 314 Q C -0.441 175.501 176.000 -0.096 0.000 0.972 314 Q CA -0.732 55.030 55.803 -0.068 0.000 0.889 314 Q CB 1.477 30.177 28.738 -0.062 0.000 1.281 314 Q HN 0.431 nan 8.270 nan 0.000 0.456 315 D N 1.314 121.636 120.400 -0.129 0.000 2.472 315 D HA -0.056 4.587 4.640 0.006 0.000 0.237 315 D C -0.801 175.328 176.300 -0.285 0.000 1.141 315 D CA 0.695 54.568 54.000 -0.211 0.000 0.875 315 D CB 0.655 41.295 40.800 -0.267 0.000 1.192 315 D HN 0.326 nan 8.370 nan 0.000 0.450 316 D N 1.690 121.918 120.400 -0.287 0.000 2.505 316 D HA 0.154 4.798 4.640 0.006 0.000 0.249 316 D C -0.413 175.766 176.300 -0.203 0.000 1.082 316 D CA -0.429 53.445 54.000 -0.210 0.000 0.839 316 D CB 0.651 41.399 40.800 -0.087 0.000 1.317 316 D HN 0.516 nan 8.370 nan 0.000 0.497 317 H N 0.755 119.852 119.070 0.044 0.000 2.916 317 H HA 0.071 4.630 4.556 0.006 0.000 0.262 317 H C 1.785 177.177 175.328 0.106 0.000 1.178 317 H CA 0.079 56.187 56.048 0.100 0.000 1.090 317 H CB 0.984 30.807 29.762 0.102 0.000 1.657 317 H HN 0.352 nan 8.280 nan 0.000 0.601 318 S N 0.064 115.856 115.700 0.153 0.000 2.368 318 S HA -0.152 4.321 4.470 0.006 0.000 0.225 318 S C 2.072 176.732 174.600 0.101 0.000 1.030 318 S CA 1.199 59.464 58.200 0.109 0.000 0.999 318 S CB -0.706 62.530 63.200 0.061 0.000 0.844 318 S HN 0.147 nan 8.310 nan 0.000 0.459 319 V N 2.116 122.094 119.914 0.106 0.000 2.407 319 V HA -0.143 3.980 4.120 0.006 0.000 0.248 319 V C 2.717 178.857 176.094 0.077 0.000 1.055 319 V CA 2.177 64.536 62.300 0.098 0.000 1.049 319 V CB -1.013 30.903 31.823 0.154 0.000 0.662 319 V HN 0.424 nan 8.190 nan 0.000 0.455 320 E N 0.090 120.353 120.200 0.104 0.000 2.046 320 E HA -0.120 4.234 4.350 0.006 0.000 0.190 320 E C 2.185 178.772 176.600 -0.022 0.000 0.982 320 E CA 1.113 57.519 56.400 0.011 0.000 0.800 320 E CB -0.455 29.266 29.700 0.035 0.000 0.756 320 E HN 0.377 nan 8.360 nan 0.000 0.449 321 V N 0.999 120.973 119.914 0.100 0.000 2.407 321 V HA -0.257 3.867 4.120 0.006 0.000 0.248 321 V C 2.155 178.271 176.094 0.037 0.000 1.055 321 V CA 1.804 64.161 62.300 0.094 0.000 1.049 321 V CB -0.753 31.158 31.823 0.147 0.000 0.662 321 V HN 0.343 nan 8.190 nan 0.000 0.455 322 A N 0.591 123.432 122.820 0.035 0.000 1.929 322 A HA -0.151 4.173 4.320 0.006 0.000 0.216 322 A C 2.489 180.071 177.584 -0.002 0.000 1.176 322 A CA 1.817 53.866 52.037 0.019 0.000 0.628 322 A CB -0.598 18.416 19.000 0.024 0.000 0.816 322 A HN 0.672 nan 8.150 nan 0.000 0.444 323 S N -0.189 115.499 115.700 -0.019 0.000 2.481 323 S HA 0.051 4.524 4.470 0.006 0.000 0.231 323 S C 1.548 176.115 174.600 -0.055 0.000 0.996 323 S CA 0.918 59.094 58.200 -0.041 0.000 0.942 323 S CB -0.544 62.617 63.200 -0.065 0.000 0.768 323 S HN 0.445 nan 8.310 nan 0.000 0.520 324 L N 0.171 121.356 121.223 -0.064 0.000 2.552 324 L HA 0.186 4.529 4.340 0.006 0.000 0.227 324 L C 2.119 178.971 176.870 -0.030 0.000 1.146 324 L CA 0.670 55.470 54.840 -0.068 0.000 0.858 324 L CB -0.254 41.753 42.059 -0.086 0.000 0.969 324 L HN 0.312 nan 8.230 nan 0.000 0.451 325 K N -0.698 119.693 120.400 -0.016 0.000 2.367 325 K HA 0.095 4.419 4.320 0.006 0.000 0.194 325 K C 0.288 176.885 176.600 -0.004 0.000 1.027 325 K CA 0.061 56.345 56.287 -0.005 0.000 1.075 325 K CB 0.501 33.003 32.500 0.003 0.000 0.845 325 K HN 0.000 nan 8.250 nan 0.000 0.529 326 K N 0.890 121.285 120.400 -0.009 0.000 2.110 326 K HA 0.180 4.503 4.320 0.006 0.000 0.263 326 K C 0.231 176.831 176.600 0.000 0.000 0.975 326 K CA -0.149 56.136 56.287 -0.003 0.000 0.895 326 K CB 1.217 33.715 32.500 -0.003 0.000 1.060 326 K HN 0.015 nan 8.250 nan 0.000 0.448 327 N N -0.300 118.403 118.700 0.006 0.000 2.244 327 N HA -0.079 4.665 4.740 0.006 0.000 0.183 327 N C -0.179 175.346 175.510 0.025 0.000 1.016 327 N CA 0.585 53.641 53.050 0.011 0.000 0.866 327 N CB 0.342 38.833 38.487 0.007 0.000 0.980 327 N HN 0.111 nan 8.380 nan 0.000 0.430 328 V N 0.317 120.248 119.914 0.029 0.000 2.482 328 V HA 0.238 4.362 4.120 0.006 0.000 0.295 328 V C -0.704 175.430 176.094 0.068 0.000 1.026 328 V CA -0.830 61.509 62.300 0.064 0.000 0.856 328 V CB 1.614 33.455 31.823 0.030 0.000 1.001 328 V HN -0.055 nan 8.190 nan 0.000 0.424 329 S N 5.122 120.884 115.700 0.103 0.000 2.438 329 S HA 0.495 4.969 4.470 0.006 0.000 0.316 329 S C 0.668 175.312 174.600 0.074 0.000 1.084 329 S CA -0.651 57.571 58.200 0.036 0.000 1.107 329 S CB 0.755 63.926 63.200 -0.049 0.000 0.981 329 S HN 0.662 nan 8.310 nan 0.000 0.466 330 L N 3.763 125.008 121.223 0.037 0.000 2.610 330 L HA 0.144 4.488 4.340 0.006 0.000 0.232 330 L C -0.080 176.730 176.870 -0.100 0.000 1.149 330 L CA 0.288 55.150 54.840 0.038 0.000 0.872 330 L CB -0.618 41.441 42.059 0.001 0.000 0.992 330 L HN 0.577 nan 8.230 nan 0.000 0.447 331 N N 0.372 118.978 118.700 -0.156 0.000 2.400 331 N HA 0.437 5.180 4.740 0.006 0.000 0.288 331 N C -0.117 175.236 175.510 -0.262 0.000 1.024 331 N CA -0.215 52.669 53.050 -0.275 0.000 0.894 331 N CB 1.590 39.952 38.487 -0.209 0.000 1.173 331 N HN 0.011 nan 8.380 nan 0.000 0.487 332 A N 1.627 124.248 122.820 -0.332 0.000 2.425 332 A HA 0.430 4.753 4.320 0.006 0.000 0.249 332 A C -0.361 177.099 177.584 -0.207 0.000 1.084 332 A CA -0.253 51.589 52.037 -0.325 0.000 0.781 332 A CB 0.268 18.814 19.000 -0.757 0.000 1.019 332 A HN 0.479 nan 8.150 nan 0.000 0.490 333 V N 3.759 123.588 119.914 -0.141 0.000 2.443 333 V HA 0.243 4.366 4.120 0.006 0.000 0.293 333 V C -0.257 175.793 176.094 -0.072 0.000 1.021 333 V CA -0.560 61.650 62.300 -0.150 0.000 0.848 333 V CB 1.520 33.170 31.823 -0.288 0.000 0.998 333 V HN 0.604 nan 8.190 nan 0.000 0.424 334 V N 6.765 126.666 119.914 -0.021 0.000 2.356 334 V HA 0.188 4.312 4.120 0.006 0.000 0.258 334 V C 1.252 177.370 176.094 0.041 0.000 1.065 334 V CA -0.005 62.310 62.300 0.025 0.000 0.935 334 V CB 0.869 32.712 31.823 0.034 0.000 1.061 334 V HN 0.786 nan 8.190 nan 0.000 0.484 335 L N 3.673 124.892 121.223 -0.005 0.000 2.362 335 L HA 0.010 4.354 4.340 0.006 0.000 0.219 335 L C 1.306 178.194 176.870 0.029 0.000 1.134 335 L CA 0.886 55.757 54.840 0.053 0.000 0.807 335 L CB -0.470 41.567 42.059 -0.037 0.000 0.927 335 L HN 0.834 nan 8.230 nan 0.000 0.447 336 T N -3.218 111.310 114.554 -0.042 0.000 2.930 336 T HA 0.535 4.889 4.350 0.006 0.000 0.290 336 T C -0.698 173.962 174.700 -0.068 0.000 1.052 336 T CA -0.804 61.232 62.100 -0.106 0.000 1.017 336 T CB 2.882 71.670 68.868 -0.134 0.000 1.137 336 T HN 0.097 nan 8.240 nan 0.000 0.511 337 E N 0.962 121.115 120.200 -0.079 0.000 2.256 337 E HA 0.562 4.915 4.350 0.006 0.000 0.268 337 E C -1.374 175.219 176.600 -0.013 0.000 0.877 337 E CA -0.921 55.456 56.400 -0.038 0.000 0.757 337 E CB 2.209 31.880 29.700 -0.049 0.000 1.183 337 E HN 0.547 nan 8.360 nan 0.000 0.418 338 V N 3.062 122.989 119.914 0.021 0.000 2.904 338 V HA 0.098 4.221 4.120 0.006 0.000 0.305 338 V C 0.484 176.623 176.094 0.076 0.000 1.067 338 V CA -0.516 61.823 62.300 0.066 0.000 1.044 338 V CB 1.511 33.384 31.823 0.083 0.000 1.050 338 V HN 0.803 nan 8.190 nan 0.000 0.475 339 D N 2.301 122.774 120.400 0.122 0.000 2.455 339 D HA -0.000 4.643 4.640 0.006 0.000 0.241 339 D C 1.281 177.591 176.300 0.017 0.000 1.138 339 D CA -0.120 53.919 54.000 0.065 0.000 0.877 339 D CB 1.047 41.889 40.800 0.069 0.000 1.187 339 D HN 0.720 nan 8.370 nan 0.000 0.451 340 K N 3.714 124.105 120.400 -0.015 0.000 2.144 340 K HA -0.272 4.051 4.320 0.006 0.000 0.209 340 K C 1.580 178.141 176.600 -0.066 0.000 1.047 340 K CA 1.831 58.101 56.287 -0.028 0.000 0.927 340 K CB -0.332 32.150 32.500 -0.031 0.000 0.716 340 K HN 0.423 nan 8.250 nan 0.000 0.454 341 K N -0.162 120.146 120.400 -0.153 0.000 2.442 341 K HA -0.110 4.213 4.320 0.006 0.000 0.198 341 K C 0.964 177.387 176.600 -0.295 0.000 1.042 341 K CA 1.264 57.403 56.287 -0.246 0.000 0.958 341 K CB -0.084 32.213 32.500 -0.338 0.000 0.766 341 K HN 0.382 nan 8.250 nan 0.000 0.474 342 H N -0.328 118.743 119.070 0.002 0.000 2.827 342 H HA 0.305 4.865 4.556 0.006 0.000 0.269 342 H C 1.896 177.225 175.328 0.002 0.000 1.031 342 H CA 0.402 56.452 56.048 0.003 0.000 1.202 342 H CB 0.575 30.344 29.762 0.011 0.000 1.511 342 H HN 0.328 nan 8.280 nan 0.000 0.517 343 A N 1.374 124.246 122.820 0.086 0.000 2.009 343 A HA -0.189 4.134 4.320 0.006 0.000 0.222 343 A C 2.345 179.954 177.584 0.041 0.000 1.175 343 A CA 1.955 54.024 52.037 0.052 0.000 0.651 343 A CB -0.481 18.532 19.000 0.022 0.000 0.815 343 A HN 0.380 nan 8.150 nan 0.000 0.459 344 A N -1.848 120.996 122.820 0.039 0.000 2.308 344 A HA 0.497 4.821 4.320 0.006 0.000 0.217 344 A C 0.627 178.233 177.584 0.036 0.000 1.216 344 A CA -0.163 51.891 52.037 0.028 0.000 0.864 344 A CB -0.253 18.755 19.000 0.014 0.000 0.902 344 A HN 0.523 nan 8.150 nan 0.000 0.499 345 L N 2.311 123.571 121.223 0.061 0.000 2.319 345 L HA 0.384 4.727 4.340 0.006 0.000 0.280 345 L C -2.122 174.771 176.870 0.039 0.000 1.099 345 L CA -1.886 52.987 54.840 0.055 0.000 0.828 345 L CB 0.479 42.588 42.059 0.085 0.000 1.150 345 L HN 0.051 nan 8.230 nan 0.000 0.442 346 P HA 0.142 nan 4.420 nan 0.000 0.272 346 P C -0.878 176.448 177.300 0.043 0.000 1.223 346 P CA -0.348 62.770 63.100 0.030 0.000 0.784 346 P CB 0.837 32.553 31.700 0.027 0.000 0.923 347 S N 0.393 116.114 115.700 0.035 0.000 2.632 347 S HA 0.465 4.939 4.470 0.006 0.000 0.271 347 S C 0.061 174.688 174.600 0.045 0.000 1.260 347 S CA -0.196 58.027 58.200 0.038 0.000 1.010 347 S CB 0.517 63.727 63.200 0.016 0.000 0.965 347 S HN 0.467 nan 8.310 nan 0.000 0.534 348 T N 1.944 116.522 114.554 0.041 0.000 2.841 348 T HA 0.438 4.791 4.350 0.006 0.000 0.285 348 T C 0.175 174.848 174.700 -0.046 0.000 0.991 348 T CA -0.772 61.333 62.100 0.008 0.000 0.966 348 T CB 1.403 70.279 68.868 0.012 0.000 0.962 348 T HN 0.678 nan 8.240 nan 0.000 0.438 349 S N 2.605 118.281 115.700 -0.041 0.000 2.589 349 S HA 0.225 4.698 4.470 0.006 0.000 0.265 349 S C 1.300 175.849 174.600 -0.085 0.000 1.342 349 S CA -0.598 57.575 58.200 -0.045 0.000 1.005 349 S CB 0.283 63.466 63.200 -0.028 0.000 0.909 349 S HN 0.408 nan 8.310 nan 0.000 0.555 350 L N 1.063 122.226 121.223 -0.099 0.000 2.141 350 L HA -0.010 4.333 4.340 0.006 0.000 0.209 350 L C 2.885 179.664 176.870 -0.152 0.000 1.094 350 L CA 1.712 56.445 54.840 -0.178 0.000 0.763 350 L CB -1.304 40.510 42.059 -0.408 0.000 0.908 350 L HN 0.901 nan 8.230 nan 0.000 0.437 351 Q N -0.112 119.649 119.800 -0.065 0.000 2.061 351 Q HA -0.223 4.121 4.340 0.006 0.000 0.204 351 Q C 1.811 177.904 176.000 0.155 0.000 0.984 351 Q CA 2.078 57.943 55.803 0.103 0.000 0.846 351 Q CB -0.194 28.596 28.738 0.086 0.000 0.902 351 Q HN 0.440 nan 8.270 nan 0.000 0.421 352 D N -0.772 119.692 120.400 0.108 0.000 2.123 352 D HA -0.107 4.537 4.640 0.006 0.000 0.200 352 D C 1.698 177.967 176.300 -0.053 0.000 0.976 352 D CA 0.588 54.664 54.000 0.127 0.000 0.831 352 D CB -0.117 40.706 40.800 0.038 0.000 0.974 352 D HN 0.204 nan 8.370 nan 0.000 0.469 353 L N -0.476 120.619 121.223 -0.213 0.000 2.083 353 L HA -0.104 4.240 4.340 0.006 0.000 0.209 353 L C 1.741 178.309 176.870 -0.504 0.000 1.083 353 L CA 1.532 56.063 54.840 -0.515 0.000 0.752 353 L CB -0.522 41.078 42.059 -0.765 0.000 0.899 353 L HN 0.006 nan 8.230 nan 0.000 0.433 354 F N -3.225 116.559 119.950 -0.276 0.000 2.712 354 F HA 0.129 4.659 4.527 0.006 0.000 0.297 354 F C 2.182 177.734 175.800 -0.414 0.000 1.114 354 F CA 0.145 57.978 58.000 -0.279 0.000 1.305 354 F CB -0.003 38.821 39.000 -0.293 0.000 1.086 354 F HN 0.128 nan 8.300 nan 0.000 0.599 355 H N -2.273 116.776 119.070 -0.035 0.000 2.885 355 H HA 0.256 4.815 4.556 0.006 0.000 0.260 355 H C 0.911 175.975 175.328 -0.440 0.000 0.985 355 H CA 0.736 56.632 56.048 -0.254 0.000 1.210 355 H CB 0.437 29.948 29.762 -0.419 0.000 1.466 355 H HN 0.294 nan 8.280 nan 0.000 0.493 356 H N -0.834 118.285 119.070 0.082 0.000 3.440 356 H HA 0.328 4.887 4.556 0.006 0.000 0.259 356 H C 1.966 177.290 175.328 -0.006 0.000 1.120 356 H CA 0.565 56.635 56.048 0.036 0.000 1.191 356 H CB 0.538 30.319 29.762 0.031 0.000 1.537 356 H HN 0.202 nan 8.280 nan 0.000 0.547 357 A N 0.891 123.733 122.820 0.037 0.000 2.131 357 A HA -0.151 4.172 4.320 0.006 0.000 0.220 357 A C 1.237 178.822 177.584 0.002 0.000 1.158 357 A CA 1.701 53.730 52.037 -0.012 0.000 0.665 357 A CB -0.105 18.831 19.000 -0.107 0.000 0.795 357 A HN 0.139 nan 8.150 nan 0.000 0.460 358 D N -1.502 118.896 120.400 -0.003 0.000 2.402 358 D HA 0.118 4.761 4.640 0.006 0.000 0.216 358 D C 1.302 177.613 176.300 0.019 0.000 1.128 358 D CA 0.963 54.958 54.000 -0.008 0.000 0.833 358 D CB 0.491 41.267 40.800 -0.040 0.000 0.971 358 D HN 0.573 nan 8.370 nan 0.000 0.503 359 S N -1.376 114.355 115.700 0.051 0.000 2.691 359 S HA 0.035 4.508 4.470 0.006 0.000 0.258 359 S C 0.457 175.090 174.600 0.056 0.000 1.078 359 S CA -0.441 57.794 58.200 0.059 0.000 1.000 359 S CB 0.887 64.141 63.200 0.090 0.000 0.942 359 S HN -0.021 nan 8.310 nan 0.000 0.521 360 D N 2.383 122.823 120.400 0.067 0.000 2.312 360 D HA 0.296 4.939 4.640 0.006 0.000 0.252 360 D C 1.031 177.357 176.300 0.042 0.000 1.150 360 D CA -0.234 53.793 54.000 0.044 0.000 0.870 360 D CB 1.213 42.038 40.800 0.041 0.000 1.153 360 D HN 0.176 nan 8.370 nan 0.000 0.457 361 K N 2.942 123.359 120.400 0.028 0.000 2.020 361 K HA -0.232 4.091 4.320 0.006 0.000 0.212 361 K C 1.216 177.838 176.600 0.036 0.000 1.050 361 K CA 1.364 57.667 56.287 0.027 0.000 0.929 361 K CB 0.106 32.616 32.500 0.016 0.000 0.714 361 K HN 0.499 nan 8.250 nan 0.000 0.443 362 E N 0.782 121.004 120.200 0.038 0.000 2.085 362 E HA -0.198 4.156 4.350 0.006 0.000 0.194 362 E C 2.150 178.804 176.600 0.090 0.000 0.994 362 E CA 1.209 57.638 56.400 0.048 0.000 0.801 362 E CB -0.236 29.489 29.700 0.042 0.000 0.743 362 E HN 0.436 nan 8.360 nan 0.000 0.453 363 L N 0.599 121.896 121.223 0.123 0.000 2.291 363 L HA -0.118 4.225 4.340 0.006 0.000 0.214 363 L C 2.437 179.444 176.870 0.229 0.000 1.120 363 L CA 0.662 55.639 54.840 0.228 0.000 0.799 363 L CB -0.252 41.904 42.059 0.161 0.000 0.925 363 L HN 0.076 nan 8.230 nan 0.000 0.446 364 Q N -0.092 119.781 119.800 0.121 0.000 2.187 364 Q HA -0.040 4.303 4.340 0.006 0.000 0.199 364 Q C 2.287 178.326 176.000 0.065 0.000 0.957 364 Q CA 1.166 57.020 55.803 0.085 0.000 0.857 364 Q CB -0.059 28.706 28.738 0.045 0.000 0.929 364 Q HN 0.521 nan 8.270 nan 0.000 0.453 365 A N 0.280 123.128 122.820 0.048 0.000 2.206 365 A HA -0.035 4.289 4.320 0.006 0.000 0.211 365 A C 0.814 178.383 177.584 -0.024 0.000 1.158 365 A CA 0.243 52.286 52.037 0.011 0.000 0.761 365 A CB 0.117 19.119 19.000 0.003 0.000 0.801 365 A HN 0.231 nan 8.150 nan 0.000 0.473 366 Q N -0.422 119.360 119.800 -0.030 0.000 2.266 366 Q HA 0.384 4.728 4.340 0.006 0.000 0.261 366 Q C -0.518 175.348 176.000 -0.224 0.000 0.985 366 Q CA 0.027 55.694 55.803 -0.226 0.000 0.873 366 Q CB 1.248 29.713 28.738 -0.456 0.000 1.306 366 Q HN 0.488 nan 8.270 nan 0.000 0.447 367 D N -0.818 119.401 120.400 -0.302 0.000 2.514 367 D HA 0.107 4.751 4.640 0.006 0.000 0.225 367 D C -0.586 175.630 176.300 -0.140 0.000 1.159 367 D CA 0.001 53.941 54.000 -0.100 0.000 0.823 367 D CB 0.821 41.601 40.800 -0.034 0.000 1.097 367 D HN 0.220 nan 8.370 nan 0.000 0.519 368 T N 0.395 114.684 114.554 -0.442 0.000 2.809 368 T HA 0.570 4.923 4.350 0.006 0.000 0.284 368 T C -1.208 173.167 174.700 -0.542 0.000 0.992 368 T CA -0.444 61.484 62.100 -0.286 0.000 0.957 368 T CB 0.901 69.666 68.868 -0.172 0.000 0.942 368 T HN -0.043 nan 8.240 nan 0.000 0.439 369 F N 1.026 120.954 119.950 -0.036 0.000 2.620 369 F HA 0.694 5.224 4.527 0.006 0.000 0.320 369 F C 0.294 176.038 175.800 -0.093 0.000 1.069 369 F CA -1.380 56.584 58.000 -0.060 0.000 0.953 369 F CB 1.811 40.770 39.000 -0.069 0.000 1.322 369 F HN 0.244 nan 8.300 nan 0.000 0.479 370 R N 0.445 121.027 120.500 0.136 0.000 2.599 370 R HA 0.736 5.080 4.340 0.006 0.000 0.295 370 R C -1.272 175.061 176.300 0.056 0.000 0.963 370 R CA -0.198 55.932 56.100 0.049 0.000 0.883 370 R CB 1.956 32.268 30.300 0.020 0.000 1.171 370 R HN 0.841 nan 8.270 nan 0.000 0.450 371 T N 1.951 116.528 114.554 0.038 0.000 2.821 371 T HA 0.390 4.743 4.350 0.006 0.000 0.306 371 T C -1.742 172.959 174.700 0.001 0.000 1.313 371 T CA -0.598 61.525 62.100 0.039 0.000 1.012 371 T CB 1.800 70.703 68.868 0.058 0.000 1.298 371 T HN 0.541 nan 8.240 nan 0.000 0.502 372 Q N 1.138 120.944 119.800 0.009 0.000 2.377 372 Q HA 0.868 5.211 4.340 0.006 0.000 0.271 372 Q C -1.174 174.864 176.000 0.064 0.000 1.077 372 Q CA -0.541 55.211 55.803 -0.085 0.000 0.820 372 Q CB 1.981 30.701 28.738 -0.032 0.000 1.347 372 Q HN 0.644 nan 8.270 nan 0.000 0.444 373 F N -1.691 118.336 119.950 0.129 0.000 2.842 373 F HA 0.622 5.153 4.527 0.006 0.000 0.319 373 F C -1.944 173.961 175.800 0.175 0.000 1.159 373 F CA -1.732 56.332 58.000 0.106 0.000 0.902 373 F CB 0.558 39.523 39.000 -0.058 0.000 1.311 373 F HN 0.490 nan 8.300 nan 0.000 0.453 374 Y N -0.211 120.308 120.300 0.365 0.000 2.468 374 Y HA 0.840 5.393 4.550 0.006 0.000 0.342 374 Y C -1.249 174.739 175.900 0.146 0.000 1.021 374 Y CA -1.985 56.140 58.100 0.042 0.000 1.079 374 Y CB 1.299 39.565 38.460 -0.323 0.000 1.226 374 Y HN 0.555 nan 8.280 nan 0.000 0.460 375 V N 3.080 123.106 119.914 0.186 0.000 2.461 375 V HA 0.148 4.272 4.120 0.006 0.000 0.275 375 V C 0.908 177.086 176.094 0.140 0.000 1.047 375 V CA 0.408 62.758 62.300 0.083 0.000 0.955 375 V CB 0.977 32.785 31.823 -0.025 0.000 0.988 375 V HN 1.124 nan 8.190 nan 0.000 0.471 376 T N 1.436 116.048 114.554 0.097 0.000 3.033 376 T HA 0.199 4.552 4.350 0.006 0.000 0.248 376 T C 0.516 175.284 174.700 0.113 0.000 1.040 376 T CA 0.241 62.420 62.100 0.131 0.000 1.133 376 T CB 0.322 69.242 68.868 0.085 0.000 0.895 376 T HN 0.515 nan 8.240 nan 0.000 0.465 377 K N -0.101 120.364 120.400 0.108 0.000 2.551 377 K HA 0.622 4.945 4.320 0.006 0.000 0.269 377 K C -2.146 174.559 176.600 0.175 0.000 0.949 377 K CA -0.989 55.374 56.287 0.126 0.000 0.849 377 K CB 2.121 34.669 32.500 0.080 0.000 1.411 377 K HN 0.213 nan 8.250 nan 0.000 0.432 378 I N 2.674 123.371 120.570 0.211 0.000 2.436 378 I HA 0.314 4.487 4.170 0.006 0.000 0.289 378 I C -0.640 175.555 176.117 0.131 0.000 1.010 378 I CA -0.653 60.773 61.300 0.211 0.000 1.098 378 I CB 2.040 40.246 38.000 0.344 0.000 1.266 378 I HN 0.536 nan 8.210 nan 0.000 0.434 379 E N 7.383 127.579 120.200 -0.007 0.000 2.212 379 E HA 0.424 4.777 4.350 0.006 0.000 0.268 379 E C -2.472 174.084 176.600 -0.073 0.000 0.902 379 E CA -1.913 54.494 56.400 0.012 0.000 0.779 379 E CB 2.137 31.833 29.700 -0.007 0.000 1.172 379 E HN 0.289 nan 8.360 nan 0.000 0.409 380 P HA 0.032 nan 4.420 nan 0.000 0.274 380 P C 0.172 177.630 177.300 0.264 0.000 1.231 380 P CA -0.064 63.125 63.100 0.148 0.000 0.790 380 P CB 1.195 32.982 31.700 0.146 0.000 0.951 381 S N 0.206 116.010 115.700 0.175 0.000 2.359 381 S HA -0.172 4.301 4.470 0.006 0.000 0.223 381 S C 0.899 175.589 174.600 0.151 0.000 1.039 381 S CA 1.417 59.716 58.200 0.165 0.000 1.042 381 S CB -0.849 62.408 63.200 0.095 0.000 0.915 381 S HN 0.654 nan 8.310 nan 0.000 0.439 382 D N 1.373 121.831 120.400 0.096 0.000 2.358 382 D HA 0.110 4.754 4.640 0.006 0.000 0.258 382 D C 0.947 177.179 176.300 -0.114 0.000 1.223 382 D CA -0.019 53.979 54.000 -0.004 0.000 0.886 382 D CB 0.997 41.800 40.800 0.005 0.000 1.120 382 D HN -0.066 nan 8.370 nan 0.000 0.482 383 V N 5.019 124.709 119.914 -0.374 0.000 2.568 383 V HA -0.244 3.879 4.120 0.006 0.000 0.253 383 V C 2.319 177.979 176.094 -0.724 0.000 1.072 383 V CA 1.587 63.276 62.300 -1.019 0.000 1.084 383 V CB -0.402 30.852 31.823 -0.948 0.000 0.676 383 V HN 0.581 nan 8.190 nan 0.000 0.469 384 K N -0.191 119.953 120.400 -0.428 0.000 2.209 384 K HA -0.121 4.202 4.320 0.006 0.000 0.204 384 K C 1.727 178.122 176.600 -0.342 0.000 1.048 384 K CA 0.942 56.946 56.287 -0.472 0.000 0.940 384 K CB -0.048 32.120 32.500 -0.553 0.000 0.729 384 K HN 0.408 nan 8.250 nan 0.000 0.451 385 E N -0.715 119.429 120.200 -0.092 0.000 2.465 385 E HA -0.066 4.287 4.350 0.006 0.000 0.191 385 E C 0.858 177.579 176.600 0.203 0.000 1.053 385 E CA 0.200 56.648 56.400 0.081 0.000 0.869 385 E CB 0.100 29.872 29.700 0.120 0.000 0.977 385 E HN 0.361 nan 8.360 nan 0.000 0.483 386 W N 0.752 122.016 121.300 -0.061 0.000 2.425 386 W HA -0.036 4.628 4.660 0.006 0.000 0.277 386 W C 0.744 177.241 176.519 -0.037 0.000 1.231 386 W CA 0.235 57.578 57.345 -0.002 0.000 1.248 386 W CB -0.166 29.331 29.460 0.063 0.000 1.117 386 W HN -0.269 nan 8.180 nan 0.000 0.568 387 V N 2.556 122.511 119.914 0.067 0.000 2.370 387 V HA 0.277 4.401 4.120 0.006 0.000 0.283 387 V C 0.262 176.319 176.094 -0.061 0.000 1.023 387 V CA -0.983 61.227 62.300 -0.150 0.000 0.857 387 V CB 1.211 32.834 31.823 -0.333 0.000 0.985 387 V HN -0.265 nan 8.190 nan 0.000 0.443 388 K N 2.569 122.929 120.400 -0.067 0.000 2.295 388 K HA 0.627 4.950 4.320 0.006 0.000 0.239 388 K C 0.157 176.753 176.600 -0.007 0.000 0.991 388 K CA -0.596 55.678 56.287 -0.020 0.000 0.845 388 K CB 2.405 34.886 32.500 -0.031 0.000 1.197 388 K HN 0.770 nan 8.250 nan 0.000 0.441 389 G N 0.735 109.548 108.800 0.021 0.000 2.353 389 G HA2 0.296 4.260 3.960 0.006 0.000 0.284 389 G HA3 0.296 4.260 3.960 0.006 0.000 0.284 389 G C -1.393 173.568 174.900 0.103 0.000 1.172 389 G CA 0.001 45.126 45.100 0.041 0.000 0.854 389 G HN 0.414 nan 8.290 nan 0.000 0.485 390 Y N 2.006 122.283 120.300 -0.038 0.000 2.364 390 Y HA 0.414 4.968 4.550 0.006 0.000 0.340 390 Y C -0.706 175.183 175.900 -0.019 0.000 0.975 390 Y CA -1.618 56.462 58.100 -0.032 0.000 1.089 390 Y CB 2.197 40.638 38.460 -0.033 0.000 1.192 390 Y HN 0.449 nan 8.280 nan 0.000 0.454 391 D N 5.953 126.020 120.400 -0.554 0.000 2.396 391 D HA 0.191 4.835 4.640 0.006 0.000 0.225 391 D C 0.684 176.493 176.300 -0.819 0.000 1.121 391 D CA -0.176 53.535 54.000 -0.482 0.000 0.853 391 D CB 0.942 41.579 40.800 -0.272 0.000 1.043 391 D HN 0.711 nan 8.370 nan 0.000 0.500 392 R N 3.067 123.220 120.500 -0.578 0.000 2.127 392 R HA -0.130 4.213 4.340 0.006 0.000 0.238 392 R C 1.462 177.625 176.300 -0.229 0.000 1.134 392 R CA 1.015 56.879 56.100 -0.392 0.000 0.975 392 R CB 0.096 30.333 30.300 -0.104 0.000 0.865 392 R HN 0.485 nan 8.270 nan 0.000 0.447 393 K N -0.678 119.609 120.400 -0.189 0.000 2.067 393 K HA -0.026 4.297 4.320 0.006 0.000 0.203 393 K C 1.991 178.532 176.600 -0.098 0.000 1.048 393 K CA 1.357 57.580 56.287 -0.107 0.000 0.954 393 K CB -0.139 32.314 32.500 -0.079 0.000 0.737 393 K HN -0.020 nan 8.250 nan 0.000 0.444 394 T N 0.263 114.740 114.554 -0.129 0.000 3.100 394 T HA 0.002 4.355 4.350 0.006 0.000 0.253 394 T C -0.164 174.493 174.700 -0.072 0.000 1.118 394 T CA 0.186 62.235 62.100 -0.085 0.000 1.058 394 T CB -0.047 68.775 68.868 -0.076 0.000 0.953 394 T HN 0.064 nan 8.240 nan 0.000 0.515 395 K N 1.219 121.539 120.400 -0.134 0.000 3.071 395 K HA -0.127 4.196 4.320 0.006 0.000 0.265 395 K C -0.526 176.133 176.600 0.098 0.000 1.060 395 K CA 0.821 57.110 56.287 0.003 0.000 0.767 395 K CB -1.957 30.603 32.500 0.099 0.000 1.241 395 K HN 0.531 nan 8.250 nan 0.000 0.486 396 K N 0.376 120.764 120.400 -0.020 0.000 2.375 396 K HA 0.458 4.781 4.320 0.006 0.000 0.249 396 K C 0.104 176.767 176.600 0.105 0.000 0.942 396 K CA -0.592 55.731 56.287 0.060 0.000 0.806 396 K CB 2.010 34.512 32.500 0.003 0.000 1.227 396 K HN 0.209 nan 8.250 nan 0.000 0.430 397 S N 0.010 115.794 115.700 0.140 0.000 2.607 397 S HA 0.738 5.211 4.470 0.006 0.000 0.303 397 S C -0.509 174.118 174.600 0.044 0.000 1.086 397 S CA -0.627 57.651 58.200 0.130 0.000 0.995 397 S CB 1.573 64.826 63.200 0.087 0.000 1.084 397 S HN 0.602 nan 8.310 nan 0.000 0.507 398 S N 0.345 116.063 115.700 0.030 0.000 2.607 398 S HA 0.691 5.164 4.470 0.006 0.000 0.273 398 S C -0.415 174.192 174.600 0.012 0.000 1.148 398 S CA -0.787 57.420 58.200 0.011 0.000 0.833 398 S CB 1.095 64.295 63.200 0.000 0.000 1.130 398 S HN 1.093 nan 8.310 nan 0.000 0.470 399 S N 0.200 115.906 115.700 0.009 0.000 2.576 399 S HA 0.364 4.837 4.470 0.006 0.000 0.276 399 S C 0.008 174.603 174.600 -0.009 0.000 1.339 399 S CA -0.778 57.435 58.200 0.023 0.000 1.039 399 S CB -0.449 62.760 63.200 0.016 0.000 0.902 399 S HN 0.608 nan 8.310 nan 0.000 0.516 400 L N 5.256 126.484 121.223 0.010 0.000 2.536 400 L HA 0.234 4.577 4.340 0.006 0.000 0.242 400 L C 1.349 178.041 176.870 -0.296 0.000 1.280 400 L CA -0.348 54.459 54.840 -0.055 0.000 1.221 400 L CB -0.338 41.770 42.059 0.082 0.000 1.449 400 L HN 0.760 nan 8.230 nan 0.000 0.405 401 K N 1.416 121.679 120.400 -0.228 0.000 1.974 401 K HA 0.005 4.329 4.320 0.006 0.000 0.211 401 K C 1.678 178.159 176.600 -0.198 0.000 1.039 401 K CA 1.197 57.331 56.287 -0.256 0.000 0.947 401 K CB -0.096 32.322 32.500 -0.136 0.000 0.735 401 K HN 0.530 nan 8.250 nan 0.000 0.441 402 G N 0.407 109.136 108.800 -0.118 0.000 3.496 402 G HA2 0.357 4.321 3.960 0.006 0.000 0.273 402 G HA3 0.357 4.321 3.960 0.006 0.000 0.273 402 G C -0.280 174.577 174.900 -0.071 0.000 1.279 402 G CA 0.128 45.178 45.100 -0.084 0.000 1.041 402 G HN 0.423 nan 8.290 nan 0.000 0.539 403 A N 0.156 122.921 122.820 -0.091 0.000 1.565 403 A HA -0.041 4.282 4.320 0.006 0.000 0.204 403 A C 1.153 178.716 177.584 -0.034 0.000 1.246 403 A CA 0.591 52.595 52.037 -0.056 0.000 0.672 403 A CB -1.760 17.217 19.000 -0.038 0.000 1.156 403 A HN 0.973 nan 8.150 nan 0.000 0.201 404 S N 0.746 116.430 115.700 -0.028 0.000 2.822 404 S HA 0.385 4.858 4.470 0.006 0.000 0.251 404 S C 1.654 176.245 174.600 -0.015 0.000 1.441 404 S CA 0.784 58.972 58.200 -0.020 0.000 0.983 404 S CB 0.504 63.696 63.200 -0.014 0.000 0.910 404 S HN 2.273 nan 8.310 nan 0.000 0.557 405 G N -0.985 107.806 108.800 -0.015 0.000 4.225 405 G HA2 0.043 4.006 3.960 0.006 0.000 0.177 405 G HA3 0.043 4.006 3.960 0.006 0.000 0.177 405 G C 0.457 175.346 174.900 -0.018 0.000 0.949 405 G CA -0.354 44.738 45.100 -0.014 0.000 0.796 405 G HN 0.508 nan 8.290 nan 0.000 0.504 406 K N 0.531 120.918 120.400 -0.020 0.000 2.442 406 K HA 0.259 4.583 4.320 0.006 0.000 0.200 406 K C 1.215 177.795 176.600 -0.034 0.000 1.045 406 K CA 0.911 57.182 56.287 -0.027 0.000 0.937 406 K CB 0.027 32.513 32.500 -0.023 0.000 0.757 406 K HN 0.586 nan 8.250 nan 0.000 0.474 407 G N 0.333 109.121 108.800 -0.021 0.000 2.324 407 G HA2 -0.006 3.958 3.960 0.006 0.000 0.293 407 G HA3 -0.006 3.958 3.960 0.006 0.000 0.293 407 G C -2.077 172.833 174.900 0.017 0.000 1.297 407 G CA -1.017 44.073 45.100 -0.017 0.000 0.853 407 G HN -0.038 nan 8.290 nan 0.000 0.535 408 D N 0.757 121.186 120.400 0.049 0.000 2.313 408 D HA 0.288 4.932 4.640 0.006 0.000 0.247 408 D C 0.065 176.400 176.300 0.057 0.000 1.094 408 D CA -0.248 53.786 54.000 0.056 0.000 0.925 408 D CB 0.672 41.520 40.800 0.080 0.000 1.188 408 D HN 0.257 nan 8.370 nan 0.000 0.430 409 N N 0.850 119.559 118.700 0.014 0.000 2.513 409 N HA 0.351 5.094 4.740 0.006 0.000 0.268 409 N C 0.145 175.623 175.510 -0.053 0.000 1.180 409 N CA -0.053 52.977 53.050 -0.034 0.000 0.948 409 N CB 0.910 39.354 38.487 -0.072 0.000 1.083 409 N HN 0.455 nan 8.380 nan 0.000 0.455 410 I N -2.788 117.718 120.570 -0.105 0.000 3.093 410 I HA 0.545 4.719 4.170 0.006 0.000 0.308 410 I C -1.306 174.700 176.117 -0.186 0.000 1.303 410 I CA -1.064 60.171 61.300 -0.108 0.000 0.975 410 I CB 1.523 39.470 38.000 -0.090 0.000 1.286 410 I HN 0.071 nan 8.210 nan 0.000 0.459 411 F N 1.673 121.620 119.950 -0.006 0.000 2.394 411 F HA 0.469 4.999 4.527 0.006 0.000 0.340 411 F C 0.502 176.202 175.800 -0.167 0.000 1.105 411 F CA 0.035 58.035 58.000 0.000 0.000 1.124 411 F CB 1.483 40.557 39.000 0.124 0.000 1.145 411 F HN 0.518 nan 8.300 nan 0.000 0.505 412 Q N 3.863 123.623 119.800 -0.066 0.000 3.064 412 Q HA 0.412 4.755 4.340 0.006 0.000 0.258 412 Q C -1.851 173.981 176.000 -0.280 0.000 0.972 412 Q CA -0.251 55.257 55.803 -0.491 0.000 0.761 412 Q CB 1.231 29.590 28.738 -0.633 0.000 1.281 412 Q HN 0.505 nan 8.270 nan 0.000 0.455 413 V N 2.318 122.121 119.914 -0.186 0.000 2.513 413 V HA 0.385 4.509 4.120 0.006 0.000 0.299 413 V C -0.429 175.422 176.094 -0.406 0.000 1.035 413 V CA -0.601 61.423 62.300 -0.460 0.000 0.889 413 V CB 1.855 33.182 31.823 -0.827 0.000 0.988 413 V HN 0.577 nan 8.190 nan 0.000 0.440 414 Q N 3.713 123.249 119.800 -0.440 0.000 2.339 414 Q HA 0.518 4.861 4.340 0.006 0.000 0.268 414 Q C -1.624 174.165 176.000 -0.350 0.000 1.027 414 Q CA -0.385 55.221 55.803 -0.328 0.000 0.759 414 Q CB 1.140 29.792 28.738 -0.144 0.000 1.244 414 Q HN 0.668 nan 8.270 nan 0.000 0.464 415 F N 3.066 122.918 119.950 -0.164 0.000 2.394 415 F HA 0.344 4.875 4.527 0.006 0.000 0.340 415 F C -0.274 175.421 175.800 -0.175 0.000 1.105 415 F CA -1.038 56.868 58.000 -0.157 0.000 1.124 415 F CB 0.972 39.872 39.000 -0.166 0.000 1.145 415 F HN 0.373 nan 8.300 nan 0.000 0.505 416 L N 4.988 126.255 121.223 0.073 0.000 2.277 416 L HA 0.455 4.799 4.340 0.006 0.000 0.284 416 L C -0.061 176.747 176.870 -0.104 0.000 1.028 416 L CA -0.499 54.309 54.840 -0.053 0.000 0.835 416 L CB 1.036 43.072 42.059 -0.037 0.000 1.215 416 L HN 0.424 nan 8.230 nan 0.000 0.425 417 V N 1.273 121.049 119.914 -0.230 0.000 3.204 417 V HA 0.827 4.950 4.120 0.006 0.000 0.316 417 V C -0.429 175.494 176.094 -0.286 0.000 1.160 417 V CA -0.779 61.325 62.300 -0.325 0.000 1.044 417 V CB 2.244 33.647 31.823 -0.699 0.000 1.136 417 V HN 0.710 nan 8.190 nan 0.000 0.455 418 K N -0.201 119.931 120.400 -0.447 0.000 2.597 418 K HA 0.527 4.850 4.320 0.006 0.000 0.282 418 K C -2.188 174.136 176.600 -0.459 0.000 0.975 418 K CA -0.199 55.834 56.287 -0.424 0.000 0.867 418 K CB 2.165 34.353 32.500 -0.521 0.000 1.465 418 K HN 1.196 nan 8.250 nan 0.000 0.417 419 D N 0.223 120.539 120.400 -0.140 0.000 2.812 419 D HA 0.343 4.987 4.640 0.006 0.000 0.318 419 D C 0.485 176.878 176.300 0.156 0.000 1.234 419 D CA -0.131 53.923 54.000 0.091 0.000 0.989 419 D CB 0.536 41.381 40.800 0.075 0.000 1.442 419 D HN 0.445 nan 8.370 nan 0.000 0.537 420 A N 0.193 123.091 122.820 0.131 0.000 1.883 420 A HA -0.131 4.193 4.320 0.006 0.000 0.217 420 A C 1.994 179.586 177.584 0.014 0.000 1.186 420 A CA 3.088 55.164 52.037 0.064 0.000 0.624 420 A CB -1.294 17.691 19.000 -0.026 0.000 0.822 420 A HN 0.777 nan 8.150 nan 0.000 0.444 421 S N -0.916 114.777 115.700 -0.012 0.000 2.547 421 S HA -0.056 4.417 4.470 0.006 0.000 0.235 421 S C 1.227 175.820 174.600 -0.011 0.000 0.980 421 S CA 1.614 59.796 58.200 -0.031 0.000 0.941 421 S CB -0.719 62.461 63.200 -0.033 0.000 0.763 421 S HN 0.886 nan 8.310 nan 0.000 0.532 422 T N -2.771 111.792 114.554 0.016 0.000 3.209 422 T HA 0.301 4.655 4.350 0.006 0.000 0.295 422 T C 1.258 176.016 174.700 0.097 0.000 0.977 422 T CA 0.015 62.150 62.100 0.060 0.000 0.922 422 T CB 0.021 68.939 68.868 0.085 0.000 1.152 422 T HN 0.345 nan 8.240 nan 0.000 0.527 423 Q N 1.196 121.057 119.800 0.102 0.000 2.096 423 Q HA -0.111 4.232 4.340 0.006 0.000 0.208 423 Q C 1.707 177.775 176.000 0.113 0.000 0.993 423 Q CA 1.813 57.705 55.803 0.148 0.000 0.862 423 Q CB -0.364 28.459 28.738 0.143 0.000 0.915 423 Q HN 0.655 nan 8.270 nan 0.000 0.416 424 L N 1.171 122.438 121.223 0.074 0.000 2.418 424 L HA -0.000 4.343 4.340 0.006 0.000 0.218 424 L C 0.880 177.777 176.870 0.045 0.000 1.125 424 L CA -0.084 54.790 54.840 0.056 0.000 0.835 424 L CB -0.516 41.568 42.059 0.040 0.000 0.953 424 L HN 0.333 nan 8.230 nan 0.000 0.454 425 N N -0.795 117.934 118.700 0.049 0.000 2.381 425 N HA -0.106 4.638 4.740 0.006 0.000 0.254 425 N C 0.217 175.743 175.510 0.028 0.000 1.264 425 N CA -0.257 52.814 53.050 0.035 0.000 0.942 425 N CB 0.063 38.575 38.487 0.040 0.000 1.190 425 N HN -0.042 nan 8.380 nan 0.000 0.495 426 N N -0.472 118.229 118.700 0.002 0.000 2.346 426 N HA 0.029 4.772 4.740 0.006 0.000 0.225 426 N C -1.010 174.459 175.510 -0.068 0.000 1.144 426 N CA -0.294 52.744 53.050 -0.020 0.000 0.837 426 N CB -0.284 38.191 38.487 -0.020 0.000 1.069 426 N HN 0.424 nan 8.380 nan 0.000 0.487 427 N N -0.330 118.315 118.700 -0.092 0.000 2.362 427 N HA 0.244 4.988 4.740 0.006 0.000 0.299 427 N C -0.978 174.311 175.510 -0.368 0.000 1.170 427 N CA -0.150 52.726 53.050 -0.291 0.000 0.825 427 N CB 2.022 40.243 38.487 -0.445 0.000 1.299 427 N HN -0.088 nan 8.380 nan 0.000 0.502 428 T N 0.468 114.678 114.554 -0.574 0.000 2.912 428 T HA 0.581 4.934 4.350 0.006 0.000 0.299 428 T C -1.578 172.680 174.700 -0.735 0.000 1.052 428 T CA -0.434 61.405 62.100 -0.435 0.000 0.996 428 T CB 0.253 68.990 68.868 -0.219 0.000 1.070 428 T HN 0.244 nan 8.240 nan 0.000 0.465 429 Y N 2.019 122.048 120.300 -0.452 0.000 2.387 429 Y HA 0.593 5.146 4.550 0.006 0.000 0.336 429 Y C 0.977 176.606 175.900 -0.453 0.000 1.067 429 Y CA -1.176 56.517 58.100 -0.678 0.000 1.114 429 Y CB 1.105 38.733 38.460 -1.388 0.000 1.208 429 Y HN 0.351 nan 8.280 nan 0.000 0.458 430 R N 1.797 122.211 120.500 -0.145 0.000 2.234 430 R HA 0.547 4.890 4.340 0.006 0.000 0.324 430 R C -1.366 175.018 176.300 0.139 0.000 1.054 430 R CA -0.472 55.628 56.100 0.001 0.000 0.912 430 R CB 0.767 31.096 30.300 0.047 0.000 1.030 430 R HN 0.412 nan 8.270 nan 0.000 0.455 431 V N 5.941 125.865 119.914 0.017 0.000 2.531 431 V HA 0.381 4.505 4.120 0.006 0.000 0.301 431 V C -0.094 175.971 176.094 -0.047 0.000 1.034 431 V CA -0.794 61.532 62.300 0.044 0.000 0.865 431 V CB 1.947 33.703 31.823 -0.113 0.000 0.995 431 V HN 0.587 nan 8.190 nan 0.000 0.424 432 L N 4.755 125.910 121.223 -0.112 0.000 2.344 432 L HA 0.631 4.974 4.340 0.006 0.000 0.272 432 L C -0.612 176.143 176.870 -0.190 0.000 1.035 432 L CA -0.744 53.925 54.840 -0.285 0.000 0.807 432 L CB 1.622 43.295 42.059 -0.644 0.000 1.237 432 L HN 0.465 nan 8.230 nan 0.000 0.442 433 L N 2.544 123.674 121.223 -0.154 0.000 2.488 433 L HA 0.391 4.734 4.340 0.006 0.000 0.250 433 L C -1.449 175.531 176.870 0.183 0.000 1.280 433 L CA -0.002 54.768 54.840 -0.117 0.000 0.929 433 L CB 0.152 41.976 42.059 -0.392 0.000 1.200 433 L HN 0.254 nan 8.230 nan 0.000 0.495 434 Y N 1.169 121.396 120.300 -0.123 0.000 2.491 434 Y HA 0.342 4.895 4.550 0.006 0.000 0.334 434 Y C 1.571 177.436 175.900 -0.058 0.000 0.969 434 Y CA -0.816 57.224 58.100 -0.099 0.000 1.241 434 Y CB 1.201 39.581 38.460 -0.134 0.000 1.105 434 Y HN 0.557 nan 8.280 nan 0.000 0.503 435 T N -1.950 112.667 114.554 0.106 0.000 3.144 435 T HA -0.074 4.280 4.350 0.006 0.000 0.249 435 T C 1.518 176.233 174.700 0.025 0.000 1.089 435 T CA -0.030 62.131 62.100 0.102 0.000 0.989 435 T CB 0.154 69.157 68.868 0.224 0.000 0.992 435 T HN 0.518 nan 8.240 nan 0.000 0.540 436 Q N 2.073 121.810 119.800 -0.106 0.000 2.181 436 Q HA -0.182 4.161 4.340 0.006 0.000 0.205 436 Q C 0.587 176.564 176.000 -0.039 0.000 0.980 436 Q CA 1.716 57.404 55.803 -0.192 0.000 0.862 436 Q CB -0.639 27.677 28.738 -0.704 0.000 0.905 436 Q HN 0.522 nan 8.270 nan 0.000 0.429 437 D N -0.225 120.172 120.400 -0.005 0.000 2.340 437 D HA 0.234 4.878 4.640 0.006 0.000 0.217 437 D C 0.834 177.167 176.300 0.056 0.000 1.081 437 D CA 0.769 54.793 54.000 0.041 0.000 0.842 437 D CB 0.776 41.602 40.800 0.043 0.000 0.934 437 D HN 0.512 nan 8.370 nan 0.000 0.511 438 G N 0.831 109.669 108.800 0.063 0.000 2.234 438 G HA2 -0.247 3.717 3.960 0.006 0.000 0.235 438 G HA3 -0.247 3.717 3.960 0.006 0.000 0.235 438 G C 0.319 175.270 174.900 0.085 0.000 0.997 438 G CA -0.354 44.794 45.100 0.079 0.000 0.623 438 G HN 0.320 nan 8.290 nan 0.000 0.514 439 L N 1.099 122.367 121.223 0.076 0.000 2.418 439 L HA 0.435 4.778 4.340 0.006 0.000 0.274 439 L C 1.767 178.688 176.870 0.084 0.000 1.135 439 L CA 0.956 55.843 54.840 0.077 0.000 0.870 439 L CB 0.457 42.555 42.059 0.065 0.000 1.154 439 L HN 1.109 nan 8.230 nan 0.000 0.462 440 G N 2.521 111.377 108.800 0.093 0.000 2.153 440 G HA2 -0.345 3.618 3.960 0.006 0.000 0.252 440 G HA3 -0.345 3.618 3.960 0.006 0.000 0.252 440 G C 1.042 176.018 174.900 0.126 0.000 0.994 440 G CA 0.507 45.666 45.100 0.098 0.000 0.698 440 G HN 0.881 nan 8.290 nan 0.000 0.521 441 A N 0.094 123.005 122.820 0.151 0.000 1.978 441 A HA -0.041 4.282 4.320 0.006 0.000 0.220 441 A C 1.951 179.671 177.584 0.226 0.000 1.170 441 A CA 1.942 54.108 52.037 0.214 0.000 0.636 441 A CB -0.226 18.882 19.000 0.179 0.000 0.810 441 A HN 0.497 nan 8.150 nan 0.000 0.448 442 N N -1.539 117.257 118.700 0.160 0.000 2.235 442 N HA 0.091 4.834 4.740 0.006 0.000 0.209 442 N C 0.803 176.357 175.510 0.073 0.000 1.122 442 N CA -0.092 53.037 53.050 0.133 0.000 0.845 442 N CB -0.115 38.427 38.487 0.093 0.000 1.004 442 N HN 0.481 nan 8.380 nan 0.000 0.499 443 F N 1.164 121.035 119.950 -0.131 0.000 2.087 443 F HA -0.199 4.331 4.527 0.006 0.000 0.299 443 F C 1.234 176.820 175.800 -0.356 0.000 1.100 443 F CA 1.742 59.554 58.000 -0.314 0.000 1.226 443 F CB -0.234 38.430 39.000 -0.559 0.000 0.983 443 F HN -0.056 nan 8.300 nan 0.000 0.479 444 F N 0.270 120.234 119.950 0.024 0.000 2.797 444 F HA 0.119 4.649 4.527 0.006 0.000 0.302 444 F C 0.907 176.713 175.800 0.010 0.000 1.130 444 F CA 0.280 58.278 58.000 -0.003 0.000 1.387 444 F CB -0.488 38.556 39.000 0.073 0.000 1.107 444 F HN -0.019 nan 8.300 nan 0.000 0.577 445 N N 0.399 119.182 118.700 0.137 0.000 2.714 445 N HA -0.170 4.573 4.740 0.006 0.000 0.250 445 N C -1.120 174.494 175.510 0.174 0.000 1.117 445 N CA 0.615 53.732 53.050 0.112 0.000 0.719 445 N CB -1.528 36.992 38.487 0.055 0.000 1.081 445 N HN 0.094 nan 8.380 nan 0.000 0.557 446 V N 0.357 120.434 119.914 0.272 0.000 2.532 446 V HA 0.186 4.309 4.120 0.006 0.000 0.294 446 V C 0.451 176.779 176.094 0.391 0.000 1.036 446 V CA -1.009 61.467 62.300 0.293 0.000 0.876 446 V CB 2.241 34.261 31.823 0.328 0.000 1.012 446 V HN 0.086 nan 8.190 nan 0.000 0.432 447 K N 3.254 123.815 120.400 0.269 0.000 2.382 447 K HA 0.544 4.867 4.320 0.006 0.000 0.275 447 K C 0.656 177.387 176.600 0.218 0.000 1.009 447 K CA 0.073 56.517 56.287 0.261 0.000 0.970 447 K CB 0.913 33.503 32.500 0.151 0.000 0.934 447 K HN 0.900 nan 8.250 nan 0.000 0.479 448 A N 3.445 126.354 122.820 0.147 0.000 2.561 448 A HA 0.013 4.337 4.320 0.006 0.000 0.234 448 A C -0.110 177.389 177.584 -0.142 0.000 1.055 448 A CA 0.514 52.396 52.037 -0.258 0.000 0.756 448 A CB 0.154 18.940 19.000 -0.356 0.000 0.986 448 A HN 0.881 nan 8.150 nan 0.000 0.505 449 D N -0.136 120.148 120.400 -0.194 0.000 2.694 449 D HA 0.111 4.755 4.640 0.006 0.000 0.260 449 D C -1.107 175.132 176.300 -0.102 0.000 1.250 449 D CA -0.566 53.377 54.000 -0.095 0.000 0.763 449 D CB 0.868 41.645 40.800 -0.038 0.000 1.311 449 D HN 0.434 nan 8.370 nan 0.000 0.420 450 N N 1.993 120.665 118.700 -0.046 0.000 2.416 450 N HA 0.041 4.785 4.740 0.006 0.000 0.271 450 N C 0.946 176.435 175.510 -0.036 0.000 1.245 450 N CA 0.246 53.294 53.050 -0.005 0.000 0.940 450 N CB 0.152 38.660 38.487 0.034 0.000 1.175 450 N HN 0.420 nan 8.380 nan 0.000 0.483 451 L N 3.202 124.353 121.223 -0.119 0.000 2.622 451 L HA -0.034 4.309 4.340 0.006 0.000 0.233 451 L C 1.458 178.180 176.870 -0.246 0.000 1.156 451 L CA 0.409 55.127 54.840 -0.205 0.000 0.866 451 L CB -0.338 41.549 42.059 -0.287 0.000 0.980 451 L HN 0.573 nan 8.230 nan 0.000 0.448 452 H N 0.052 119.087 119.070 -0.060 0.000 2.544 452 H HA 0.056 4.615 4.556 0.006 0.000 0.269 452 H C 1.474 176.778 175.328 -0.041 0.000 0.970 452 H CA 0.772 56.790 56.048 -0.050 0.000 1.219 452 H CB 0.615 30.352 29.762 -0.042 0.000 1.421 452 H HN 0.402 nan 8.280 nan 0.000 0.555 453 K N 0.066 120.504 120.400 0.064 0.000 2.403 453 K HA 0.028 4.352 4.320 0.006 0.000 0.199 453 K C 0.718 177.319 176.600 0.001 0.000 1.199 453 K CA -0.142 56.163 56.287 0.029 0.000 0.924 453 K CB 0.786 33.303 32.500 0.028 0.000 1.137 453 K HN -0.106 nan 8.250 nan 0.000 0.510 454 N N 1.670 120.362 118.700 -0.013 0.000 2.602 454 N HA 0.148 4.891 4.740 0.006 0.000 0.238 454 N C 0.371 175.862 175.510 -0.032 0.000 1.084 454 N CA -0.054 52.986 53.050 -0.018 0.000 0.952 454 N CB 1.133 39.611 38.487 -0.015 0.000 1.244 454 N HN 0.172 nan 8.380 nan 0.000 0.512 455 A N 3.232 126.036 122.820 -0.026 0.000 1.908 455 A HA -0.178 4.146 4.320 0.006 0.000 0.218 455 A C 1.678 179.242 177.584 -0.033 0.000 1.181 455 A CA 1.460 53.477 52.037 -0.035 0.000 0.627 455 A CB -0.201 18.785 19.000 -0.024 0.000 0.818 455 A HN 0.670 nan 8.150 nan 0.000 0.445 456 D N 0.048 120.438 120.400 -0.018 0.000 2.104 456 D HA -0.125 4.519 4.640 0.006 0.000 0.194 456 D C 2.277 178.572 176.300 -0.008 0.000 0.994 456 D CA 1.625 55.620 54.000 -0.008 0.000 0.830 456 D CB -0.319 40.484 40.800 0.004 0.000 0.959 456 D HN 0.469 nan 8.370 nan 0.000 0.452 457 A N 1.338 124.154 122.820 -0.007 0.000 1.898 457 A HA -0.190 4.133 4.320 0.006 0.000 0.216 457 A C 2.198 179.758 177.584 -0.041 0.000 1.181 457 A CA 1.482 53.521 52.037 0.003 0.000 0.620 457 A CB -0.542 18.463 19.000 0.009 0.000 0.819 457 A HN 0.111 nan 8.150 nan 0.000 0.442 458 R N -0.397 120.053 120.500 -0.083 0.000 2.081 458 R HA -0.203 4.140 4.340 0.006 0.000 0.235 458 R C 2.155 178.366 176.300 -0.147 0.000 1.131 458 R CA 2.016 58.026 56.100 -0.151 0.000 0.960 458 R CB -0.184 30.021 30.300 -0.158 0.000 0.856 458 R HN 0.341 nan 8.270 nan 0.000 0.436 459 K N 1.089 121.435 120.400 -0.090 0.000 2.057 459 K HA -0.129 4.195 4.320 0.006 0.000 0.206 459 K C 1.893 178.461 176.600 -0.053 0.000 1.050 459 K CA 1.765 58.010 56.287 -0.071 0.000 0.935 459 K CB -0.120 32.356 32.500 -0.040 0.000 0.715 459 K HN 0.081 nan 8.250 nan 0.000 0.439 460 K N -0.096 120.288 120.400 -0.027 0.000 2.147 460 K HA -0.039 4.285 4.320 0.006 0.000 0.205 460 K C 1.885 178.488 176.600 0.004 0.000 1.049 460 K CA 1.176 57.470 56.287 0.012 0.000 0.936 460 K CB -0.012 32.515 32.500 0.046 0.000 0.722 460 K HN 0.144 nan 8.250 nan 0.000 0.446 461 L N 0.243 121.418 121.223 -0.080 0.000 2.131 461 L HA -0.095 4.249 4.340 0.006 0.000 0.206 461 L C 2.098 178.820 176.870 -0.247 0.000 1.087 461 L CA 0.999 55.725 54.840 -0.190 0.000 0.767 461 L CB -0.253 41.596 42.059 -0.349 0.000 0.917 461 L HN 0.194 nan 8.230 nan 0.000 0.441 462 E N 0.283 120.333 120.200 -0.249 0.000 2.051 462 E HA -0.228 4.125 4.350 0.006 0.000 0.192 462 E C 1.681 178.245 176.600 -0.060 0.000 0.991 462 E CA 1.393 57.671 56.400 -0.204 0.000 0.799 462 E CB -0.052 29.547 29.700 -0.167 0.000 0.748 462 E HN 0.439 nan 8.360 nan 0.000 0.449 463 D N 0.210 120.597 120.400 -0.021 0.000 2.144 463 D HA -0.091 4.552 4.640 0.006 0.000 0.199 463 D C 2.033 178.382 176.300 0.082 0.000 0.984 463 D CA 0.875 54.892 54.000 0.028 0.000 0.834 463 D CB -0.228 40.590 40.800 0.031 0.000 0.955 463 D HN -0.029 nan 8.370 nan 0.000 0.465 464 S N 0.365 116.143 115.700 0.131 0.000 2.402 464 S HA -0.087 4.387 4.470 0.006 0.000 0.229 464 S C 2.070 176.854 174.600 0.308 0.000 1.021 464 S CA 0.878 59.225 58.200 0.245 0.000 0.974 464 S CB -0.075 63.365 63.200 0.400 0.000 0.800 464 S HN 0.359 nan 8.310 nan 0.000 0.484 465 A N 1.776 124.778 122.820 0.303 0.000 1.902 465 A HA -0.150 4.173 4.320 0.006 0.000 0.217 465 A C 1.996 179.720 177.584 0.232 0.000 1.181 465 A CA 1.422 53.691 52.037 0.387 0.000 0.623 465 A CB -0.511 18.669 19.000 0.300 0.000 0.818 465 A HN 0.540 nan 8.150 nan 0.000 0.443 466 E N -0.806 119.475 120.200 0.136 0.000 2.106 466 E HA -0.146 4.207 4.350 0.006 0.000 0.192 466 E C 1.856 178.498 176.600 0.071 0.000 0.984 466 E CA 0.954 57.407 56.400 0.088 0.000 0.806 466 E CB -0.204 29.526 29.700 0.051 0.000 0.750 466 E HN 0.444 nan 8.360 nan 0.000 0.458 467 L N 0.548 121.815 121.223 0.073 0.000 2.056 467 L HA -0.155 4.188 4.340 0.006 0.000 0.207 467 L C 2.144 179.022 176.870 0.014 0.000 1.078 467 L CA 1.366 56.221 54.840 0.025 0.000 0.749 467 L CB -0.214 41.862 42.059 0.028 0.000 0.901 467 L HN 0.124 nan 8.230 nan 0.000 0.433 468 L N -1.331 119.941 121.223 0.083 0.000 2.141 468 L HA -0.161 4.182 4.340 0.006 0.000 0.209 468 L C 2.200 179.092 176.870 0.038 0.000 1.094 468 L CA 1.612 56.484 54.840 0.053 0.000 0.763 468 L CB -0.782 41.348 42.059 0.119 0.000 0.908 468 L HN 0.430 nan 8.230 nan 0.000 0.437 469 T N -3.632 110.973 114.554 0.085 0.000 3.100 469 T HA -0.027 4.326 4.350 0.006 0.000 0.253 469 T C 0.836 175.567 174.700 0.050 0.000 1.118 469 T CA -0.186 61.967 62.100 0.088 0.000 1.058 469 T CB -0.047 68.896 68.868 0.125 0.000 0.953 469 T HN 0.065 nan 8.240 nan 0.000 0.515 470 K N 1.169 121.574 120.400 0.008 0.000 2.350 470 K HA 0.244 4.567 4.320 0.006 0.000 0.279 470 K C -0.248 176.313 176.600 -0.064 0.000 1.027 470 K CA -0.866 55.417 56.287 -0.007 0.000 0.969 470 K CB 0.187 32.667 32.500 -0.033 0.000 0.954 470 K HN 0.210 nan 8.250 nan 0.000 0.474 471 F N 4.964 124.843 119.950 -0.118 0.000 2.629 471 F HA -0.074 4.456 4.527 0.006 0.000 0.369 471 F C 0.873 176.551 175.800 -0.204 0.000 1.125 471 F CA 0.882 58.775 58.000 -0.178 0.000 1.330 471 F CB 0.072 38.993 39.000 -0.132 0.000 1.071 471 F HN 0.921 nan 8.300 nan 0.000 0.595 472 N N 1.893 119.589 118.700 -1.673 0.000 2.878 472 N HA -0.237 4.506 4.740 0.006 0.000 0.247 472 N C -0.647 174.457 175.510 -0.677 0.000 1.021 472 N CA 1.094 53.400 53.050 -1.241 0.000 0.873 472 N CB -1.238 36.580 38.487 -1.115 0.000 1.128 472 N HN 0.475 nan 8.380 nan 0.000 0.571 473 S N 0.024 115.312 115.700 -0.687 0.000 2.525 473 S HA 0.613 5.086 4.470 0.006 0.000 0.278 473 S C -0.482 173.729 174.600 -0.649 0.000 1.234 473 S CA -0.245 57.691 58.200 -0.440 0.000 1.058 473 S CB 0.966 63.999 63.200 -0.278 0.000 0.983 473 S HN 0.221 nan 8.310 nan 0.000 0.495 474 Y N 0.386 120.607 120.300 -0.133 0.000 2.605 474 Y HA 0.614 5.168 4.550 0.006 0.000 0.343 474 Y C -0.261 175.536 175.900 -0.172 0.000 1.036 474 Y CA -1.022 57.027 58.100 -0.086 0.000 1.065 474 Y CB 1.278 39.714 38.460 -0.041 0.000 1.288 474 Y HN 0.277 nan 8.280 nan 0.000 0.481 475 V N 1.438 121.240 119.914 -0.187 0.000 2.540 475 V HA 0.309 4.433 4.120 0.006 0.000 0.302 475 V C -1.214 174.612 176.094 -0.446 0.000 1.035 475 V CA -0.745 61.322 62.300 -0.390 0.000 0.873 475 V CB 1.725 33.137 31.823 -0.686 0.000 0.992 475 V HN 0.702 nan 8.190 nan 0.000 0.428 476 D N 3.764 124.028 120.400 -0.227 0.000 2.392 476 D HA 0.720 5.363 4.640 0.006 0.000 0.228 476 D C -0.349 175.885 176.300 -0.109 0.000 1.074 476 D CA 0.025 53.933 54.000 -0.153 0.000 0.838 476 D CB 1.610 42.373 40.800 -0.061 0.000 1.067 476 D HN 0.813 nan 8.370 nan 0.000 0.511 477 A N 2.811 125.570 122.820 -0.101 0.000 2.556 477 A HA 0.680 5.003 4.320 0.006 0.000 0.294 477 A C -1.325 176.278 177.584 0.031 0.000 1.091 477 A CA -0.688 51.354 52.037 0.009 0.000 0.704 477 A CB 1.707 20.753 19.000 0.077 0.000 1.300 477 A HN 0.325 nan 8.150 nan 0.000 0.406 478 V N 1.308 121.237 119.914 0.025 0.000 2.435 478 V HA 0.623 4.747 4.120 0.006 0.000 0.290 478 V C -0.124 175.988 176.094 0.029 0.000 1.030 478 V CA -0.230 62.042 62.300 -0.047 0.000 0.881 478 V CB 1.389 33.061 31.823 -0.252 0.000 0.983 478 V HN 1.182 nan 8.190 nan 0.000 0.445 479 V N 1.978 121.939 119.914 0.078 0.000 2.914 479 V HA 0.745 4.868 4.120 0.006 0.000 0.314 479 V C -0.679 175.544 176.094 0.215 0.000 1.084 479 V CA -0.776 61.619 62.300 0.158 0.000 0.963 479 V CB 2.045 33.987 31.823 0.199 0.000 1.025 479 V HN 0.885 nan 8.190 nan 0.000 0.432 480 E N 1.944 122.265 120.200 0.201 0.000 2.199 480 E HA 0.441 4.795 4.350 0.006 0.000 0.265 480 E C -0.722 175.971 176.600 0.154 0.000 0.882 480 E CA -0.909 55.590 56.400 0.164 0.000 0.759 480 E CB 1.908 31.655 29.700 0.079 0.000 1.148 480 E HN 0.795 nan 8.360 nan 0.000 0.412 481 R N 4.323 124.904 120.500 0.135 0.000 2.267 481 R HA 0.271 4.615 4.340 0.006 0.000 0.319 481 R C -0.674 175.563 176.300 -0.105 0.000 1.067 481 R CA -0.049 55.985 56.100 -0.110 0.000 0.936 481 R CB 0.500 30.735 30.300 -0.109 0.000 1.006 481 R HN 0.483 nan 8.270 nan 0.000 0.452 482 R N 3.480 123.899 120.500 -0.136 0.000 2.538 482 R HA 0.105 4.449 4.340 0.006 0.000 0.292 482 R C -0.643 175.609 176.300 -0.079 0.000 1.008 482 R CA -0.940 55.119 56.100 -0.069 0.000 0.896 482 R CB 1.446 31.739 30.300 -0.011 0.000 1.187 482 R HN 0.781 nan 8.270 nan 0.000 0.440 483 N N 1.770 120.416 118.700 -0.091 0.000 2.707 483 N HA -0.230 4.513 4.740 0.006 0.000 0.253 483 N C 0.523 175.858 175.510 -0.291 0.000 0.998 483 N CA 1.655 54.640 53.050 -0.109 0.000 0.751 483 N CB -0.888 37.602 38.487 0.005 0.000 0.920 483 N HN 1.069 nan 8.380 nan 0.000 0.539 484 G N -2.084 106.465 108.800 -0.420 0.000 2.162 484 G HA2 -0.295 3.669 3.960 0.006 0.000 0.260 484 G HA3 -0.295 3.669 3.960 0.006 0.000 0.260 484 G C 0.079 174.381 174.900 -0.997 0.000 0.976 484 G CA 0.540 45.223 45.100 -0.694 0.000 0.655 484 G HN 0.498 nan 8.290 nan 0.000 0.533 485 F N -1.382 118.333 119.950 -0.392 0.000 2.593 485 F HA 0.724 5.254 4.527 0.006 0.000 0.320 485 F C -0.030 175.473 175.800 -0.494 0.000 1.060 485 F CA -1.492 56.286 58.000 -0.370 0.000 0.940 485 F CB 1.481 40.339 39.000 -0.236 0.000 1.268 485 F HN -0.040 nan 8.300 nan 0.000 0.475 486 Y N 2.415 122.754 120.300 0.064 0.000 2.335 486 Y HA 0.589 5.142 4.550 0.006 0.000 0.338 486 Y C -0.527 175.362 175.900 -0.019 0.000 0.977 486 Y CA -0.813 57.281 58.100 -0.011 0.000 1.114 486 Y CB 1.261 39.678 38.460 -0.071 0.000 1.182 486 Y HN 0.174 nan 8.280 nan 0.000 0.463 487 L N 4.935 126.231 121.223 0.121 0.000 2.322 487 L HA 0.438 4.781 4.340 0.006 0.000 0.281 487 L C -0.454 176.456 176.870 0.067 0.000 1.014 487 L CA -1.015 53.845 54.840 0.033 0.000 0.815 487 L CB 1.249 43.311 42.059 0.004 0.000 1.247 487 L HN 0.506 nan 8.230 nan 0.000 0.421 488 I N 3.747 124.334 120.570 0.029 0.000 2.648 488 I HA 0.098 4.271 4.170 0.006 0.000 0.284 488 I C 0.276 176.422 176.117 0.049 0.000 1.153 488 I CA 0.376 61.698 61.300 0.037 0.000 1.426 488 I CB 0.499 38.452 38.000 -0.079 0.000 1.381 488 I HN 0.713 nan 8.210 nan 0.000 0.571 489 K N 3.560 124.007 120.400 0.079 0.000 2.556 489 K HA 0.361 4.684 4.320 0.006 0.000 0.274 489 K C -0.935 175.732 176.600 0.112 0.000 0.966 489 K CA -0.715 55.626 56.287 0.091 0.000 0.865 489 K CB 1.780 34.328 32.500 0.080 0.000 1.444 489 K HN 0.354 nan 8.250 nan 0.000 0.433 490 D N 0.274 120.754 120.400 0.133 0.000 2.708 490 D HA -0.131 4.512 4.640 0.006 0.000 0.236 490 D C -1.071 175.314 176.300 0.141 0.000 1.146 490 D CA 1.569 55.662 54.000 0.155 0.000 0.662 490 D CB -1.221 39.737 40.800 0.264 0.000 1.059 490 D HN 0.686 nan 8.370 nan 0.000 0.428 491 T N -0.046 114.593 114.554 0.142 0.000 2.952 491 T HA 0.550 4.903 4.350 0.006 0.000 0.305 491 T C -0.042 174.696 174.700 0.063 0.000 1.064 491 T CA -1.031 61.148 62.100 0.132 0.000 1.008 491 T CB 2.760 71.765 68.868 0.229 0.000 1.078 491 T HN 0.267 nan 8.240 nan 0.000 0.459 492 K N 1.749 122.075 120.400 -0.123 0.000 2.508 492 K HA 0.697 5.020 4.320 0.006 0.000 0.260 492 K C -1.263 175.079 176.600 -0.431 0.000 0.949 492 K CA -1.089 54.996 56.287 -0.337 0.000 0.834 492 K CB 1.343 33.741 32.500 -0.170 0.000 1.365 492 K HN 0.199 nan 8.250 nan 0.000 0.437 493 L N 2.694 123.557 121.223 -0.601 0.000 2.483 493 L HA 0.156 4.499 4.340 0.006 0.000 0.276 493 L C 0.856 177.590 176.870 -0.227 0.000 1.213 493 L CA 0.108 54.706 54.840 -0.403 0.000 0.843 493 L CB 0.437 42.290 42.059 -0.342 0.000 1.107 493 L HN 0.852 nan 8.230 nan 0.000 0.487 494 I N -1.090 119.370 120.570 -0.182 0.000 4.081 494 I HA 0.289 4.463 4.170 0.006 0.000 0.333 494 I C -0.520 175.282 176.117 -0.526 0.000 1.413 494 I CA -0.467 60.636 61.300 -0.329 0.000 1.110 494 I CB -0.001 37.749 38.000 -0.416 0.000 1.082 494 I HN 0.315 nan 8.210 nan 0.000 0.402 495 Y N 0.000 120.228 120.300 -0.121 0.000 2.660 495 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 495 Y CA 0.000 58.052 58.100 -0.080 0.000 1.940 495 Y CB 0.000 38.408 38.460 -0.087 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758