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 1srq_1_C DATA FIRST_RESID 77 DATA SEQUENCE TKVKLECNPT ARIYRKHFLG KEHFNYYSLD TALGHLVFSL KYDVIGDQEH DATA SEQUENCE LRLLLRTKCR TYHDVIPIXX XTEFPNVVQM AKLVCEDVNV DRFYPVLYPK DATA SEQUENCE ASRLIVTFDE HVISNNFKFG VIYQKLGQTS EEELFSTNEE SPAFVEFLEF DATA SEQUENCE LGQKVKLQDF KGFRGGLDVT HGQTGTESVY CNFRNKEIMF HVSTKLPYTE DATA SEQUENCE GDAQQLQRKR HIGNDIVAVV FQDENTPFVP DMIASNFLHA YVVVQAEXXX DATA SEQUENCE XXXPLYKVSV TARDDVPFFG PPLPDPAVFR KGPEFQEFLL TKLINAEYAC DATA SEQUENCE YKAEKFAKLE ERTRAALLET LYEELHIHSQ SMM 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 77 T HA 0.000 nan 4.350 nan 0.000 0.228 77 T C 0.000 174.732 174.700 0.054 0.000 1.109 77 T CA 0.000 62.130 62.100 0.050 0.000 1.349 77 T CB 0.000 68.894 68.868 0.043 0.000 0.612 78 K N 2.585 123.009 120.400 0.040 0.000 2.336 78 K HA 0.708 5.028 4.320 -0.000 0.000 0.262 78 K C 0.001 176.617 176.600 0.026 0.000 0.992 78 K CA -0.582 55.726 56.287 0.036 0.000 0.927 78 K CB 0.539 33.040 32.500 0.002 0.000 0.956 78 K HN 0.578 nan 8.250 nan 0.000 0.495 79 V N 0.304 120.235 119.914 0.028 0.000 3.001 79 V HA 0.365 4.485 4.120 -0.000 0.000 0.314 79 V C -0.990 175.106 176.094 0.004 0.000 1.099 79 V CA -1.284 61.027 62.300 0.018 0.000 0.989 79 V CB 1.751 33.594 31.823 0.032 0.000 1.040 79 V HN 0.884 nan 8.190 nan 0.000 0.434 80 K N 4.663 125.058 120.400 -0.007 0.000 2.527 80 K HA 0.194 4.514 4.320 -0.000 0.000 0.278 80 K C -0.450 176.140 176.600 -0.017 0.000 0.981 80 K CA -0.106 56.168 56.287 -0.021 0.000 1.009 80 K CB 0.121 32.603 32.500 -0.030 0.000 0.895 80 K HN 0.543 nan 8.250 nan 0.000 0.493 81 L N 2.467 123.682 121.223 -0.014 0.000 2.483 81 L HA -0.040 4.300 4.340 -0.000 0.000 0.276 81 L C 1.045 177.857 176.870 -0.097 0.000 1.213 81 L CA 0.250 55.092 54.840 0.003 0.000 0.843 81 L CB 0.142 42.254 42.059 0.088 0.000 1.107 81 L HN 0.641 nan 8.230 nan 0.000 0.487 82 E N 1.627 121.774 120.200 -0.089 0.000 2.651 82 E HA -0.012 4.338 4.350 -0.000 0.000 0.236 82 E C 0.348 176.645 176.600 -0.506 0.000 1.422 82 E CA -0.446 55.857 56.400 -0.162 0.000 1.534 82 E CB -0.210 29.480 29.700 -0.017 0.000 1.381 82 E HN 0.623 nan 8.360 nan 0.000 0.435 83 C N -0.445 118.378 119.300 -0.795 0.000 2.711 83 C HA 0.228 4.688 4.460 -0.000 0.000 0.306 83 C C 1.011 175.734 174.990 -0.446 0.000 1.479 83 C CA -1.371 56.985 59.018 -1.102 0.000 2.271 83 C CB 0.230 27.454 27.740 -0.859 0.000 2.155 83 C HN 0.312 nan 8.230 nan 0.000 0.674 84 N N 1.668 120.179 118.700 -0.315 0.000 2.454 84 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 84 N C -1.599 173.823 175.510 -0.146 0.000 1.218 84 N CA -0.877 52.070 53.050 -0.172 0.000 0.904 84 N CB 1.060 39.459 38.487 -0.146 0.000 1.065 84 N HN 0.488 nan 8.380 nan 0.000 0.462 85 P HA 0.031 nan 4.420 nan 0.000 0.222 85 P C 0.907 178.165 177.300 -0.069 0.000 1.153 85 P CA 0.878 63.930 63.100 -0.081 0.000 0.798 85 P CB 0.325 31.989 31.700 -0.060 0.000 0.796 86 T N -0.821 113.694 114.554 -0.064 0.000 3.072 86 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 86 T C 1.696 176.393 174.700 -0.004 0.000 1.127 86 T CA 1.022 63.102 62.100 -0.034 0.000 1.107 86 T CB -0.525 68.337 68.868 -0.011 0.000 0.910 86 T HN 0.023 nan 8.240 nan 0.000 0.513 87 A N 1.465 124.256 122.820 -0.048 0.000 2.119 87 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 87 A C 2.202 179.791 177.584 0.009 0.000 1.153 87 A CA 0.750 52.756 52.037 -0.052 0.000 0.692 87 A CB -0.206 18.716 19.000 -0.131 0.000 0.799 87 A HN 0.480 nan 8.150 nan 0.000 0.458 88 R N -0.878 119.635 120.500 0.022 0.000 2.223 88 R HA 0.167 4.507 4.340 -0.000 0.000 0.198 88 R C 1.373 177.762 176.300 0.147 0.000 0.984 88 R CA 0.266 56.400 56.100 0.058 0.000 1.018 88 R CB -0.238 30.073 30.300 0.017 0.000 0.945 88 R HN 0.306 nan 8.270 nan 0.000 0.479 89 I N 0.909 121.596 120.570 0.195 0.000 2.113 89 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 89 I C 2.136 178.569 176.117 0.527 0.000 1.064 89 I CA 1.397 62.921 61.300 0.373 0.000 1.320 89 I CB -1.098 37.116 38.000 0.356 0.000 1.028 89 I HN 0.106 nan 8.210 nan 0.000 0.406 90 Y N 1.480 121.946 120.300 0.277 0.000 2.114 90 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 90 Y C 3.001 179.084 175.900 0.305 0.000 1.165 90 Y CA 2.406 60.680 58.100 0.289 0.000 1.148 90 Y CB -0.449 38.077 38.460 0.111 0.000 0.972 90 Y HN 0.096 nan 8.280 nan 0.000 0.504 91 R N 0.250 120.894 120.500 0.239 0.000 2.070 91 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 91 R C 2.495 178.797 176.300 0.004 0.000 1.137 91 R CA 1.738 57.884 56.100 0.078 0.000 0.945 91 R CB -0.270 30.074 30.300 0.074 0.000 0.845 91 R HN 0.163 nan 8.270 nan 0.000 0.430 92 K N -0.350 120.054 120.400 0.007 0.000 1.978 92 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 92 K C 1.887 178.305 176.600 -0.302 0.000 1.049 92 K CA 1.794 57.963 56.287 -0.197 0.000 0.939 92 K CB -0.204 32.118 32.500 -0.296 0.000 0.721 92 K HN 0.528 nan 8.250 nan 0.000 0.441 93 H N -2.468 116.642 119.070 0.066 0.000 2.654 93 H HA 0.065 4.621 4.556 -0.000 0.000 0.264 93 H C 1.633 176.803 175.328 -0.264 0.000 0.954 93 H CA 0.395 56.398 56.048 -0.075 0.000 1.199 93 H CB 0.335 30.055 29.762 -0.069 0.000 1.446 93 H HN 0.130 nan 8.280 nan 0.000 0.516 94 F N 0.592 120.490 119.950 -0.087 0.000 2.419 94 F HA 0.167 4.694 4.527 -0.000 0.000 0.283 94 F C 1.273 176.664 175.800 -0.682 0.000 1.044 94 F CA -0.121 57.673 58.000 -0.345 0.000 1.376 94 F CB 0.157 39.069 39.000 -0.146 0.000 1.131 94 F HN -0.083 nan 8.300 nan 0.000 0.585 95 L N 1.090 122.069 121.223 -0.406 0.000 2.499 95 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 95 L C 1.218 177.942 176.870 -0.243 0.000 1.195 95 L CA 0.942 55.580 54.840 -0.337 0.000 0.882 95 L CB 0.204 42.136 42.059 -0.212 0.000 1.133 95 L HN 0.655 nan 8.230 nan 0.000 0.483 96 G N 3.272 111.950 108.800 -0.203 0.000 2.148 96 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 96 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 96 G C 0.106 174.887 174.900 -0.198 0.000 0.981 96 G CA 0.498 45.502 45.100 -0.160 0.000 0.670 96 G HN 0.588 nan 8.290 nan 0.000 0.528 97 K N -0.070 120.144 120.400 -0.311 0.000 2.400 97 K HA 0.545 4.865 4.320 -0.000 0.000 0.246 97 K C 0.182 176.570 176.600 -0.352 0.000 0.995 97 K CA -0.876 55.230 56.287 -0.302 0.000 0.840 97 K CB 1.323 33.639 32.500 -0.307 0.000 1.293 97 K HN 0.190 nan 8.250 nan 0.000 0.445 98 E N 1.825 121.891 120.200 -0.223 0.000 2.694 98 E HA -0.148 4.202 4.350 -0.000 0.000 0.250 98 E C -0.689 175.806 176.600 -0.175 0.000 0.963 98 E CA 1.003 57.301 56.400 -0.170 0.000 0.949 98 E CB 0.105 29.764 29.700 -0.069 0.000 0.911 98 E HN 0.271 nan 8.360 nan 0.000 0.500 99 H N 2.167 121.036 119.070 -0.335 0.000 2.821 99 H HA 0.494 5.050 4.556 -0.000 0.000 0.373 99 H C -1.300 173.611 175.328 -0.694 0.000 1.165 99 H CA -0.916 54.943 56.048 -0.315 0.000 1.154 99 H CB 0.818 30.476 29.762 -0.173 0.000 1.765 99 H HN 0.304 nan 8.280 nan 0.000 0.549 100 F N 1.503 121.560 119.950 0.179 0.000 2.588 100 F HA 0.324 4.851 4.527 -0.000 0.000 0.318 100 F C -0.337 175.338 175.800 -0.209 0.000 1.155 100 F CA -0.730 57.228 58.000 -0.070 0.000 0.967 100 F CB 1.549 40.557 39.000 0.013 0.000 1.236 100 F HN 0.288 nan 8.300 nan 0.000 0.455 101 N N 3.045 121.632 118.700 -0.188 0.000 2.296 101 N HA 0.445 5.185 4.740 -0.000 0.000 0.294 101 N C -1.653 173.674 175.510 -0.305 0.000 1.033 101 N CA -0.601 52.344 53.050 -0.175 0.000 0.839 101 N CB 2.535 40.945 38.487 -0.129 0.000 1.395 101 N HN 0.484 nan 8.380 nan 0.000 0.479 102 Y N 0.770 121.110 120.300 0.066 0.000 2.570 102 Y HA 0.464 5.013 4.550 -0.000 0.000 0.345 102 Y C -0.280 175.835 175.900 0.359 0.000 1.014 102 Y CA -0.969 57.213 58.100 0.137 0.000 1.063 102 Y CB 1.408 39.935 38.460 0.111 0.000 1.272 102 Y HN 0.449 nan 8.280 nan 0.000 0.477 103 Y N -1.043 119.594 120.300 0.562 0.000 2.576 103 Y HA 0.871 5.421 4.550 -0.000 0.000 0.346 103 Y C -0.667 175.500 175.900 0.446 0.000 1.018 103 Y CA -1.905 56.453 58.100 0.430 0.000 1.050 103 Y CB 1.913 40.393 38.460 0.032 0.000 1.280 103 Y HN 0.530 nan 8.280 nan 0.000 0.474 104 S N 1.379 117.481 115.700 0.670 0.000 2.597 104 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 104 S C -2.703 172.086 174.600 0.315 0.000 1.132 104 S CA -0.660 57.722 58.200 0.303 0.000 0.835 104 S CB 1.211 64.059 63.200 -0.586 0.000 1.092 104 S HN 0.966 nan 8.310 nan 0.000 0.457 105 L N 3.627 124.944 121.223 0.156 0.000 2.295 105 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 105 L C -0.618 176.193 176.870 -0.098 0.000 1.018 105 L CA -0.160 54.667 54.840 -0.021 0.000 0.841 105 L CB 1.127 43.167 42.059 -0.031 0.000 1.218 105 L HN 0.735 nan 8.230 nan 0.000 0.424 106 D N 2.104 122.427 120.400 -0.129 0.000 2.264 106 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 106 D C 0.955 177.182 176.300 -0.120 0.000 1.113 106 D CA 0.365 54.295 54.000 -0.115 0.000 0.871 106 D CB 1.962 42.708 40.800 -0.090 0.000 1.167 106 D HN 0.746 nan 8.370 nan 0.000 0.447 107 T N 1.217 115.714 114.554 -0.094 0.000 2.857 107 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 107 T C 1.706 176.360 174.700 -0.077 0.000 1.048 107 T CA 1.050 63.096 62.100 -0.089 0.000 1.139 107 T CB 0.044 68.874 68.868 -0.064 0.000 0.874 107 T HN 0.336 nan 8.240 nan 0.000 0.455 108 A N 1.016 123.801 122.820 -0.059 0.000 1.903 108 A HA 0.354 4.674 4.320 -0.000 0.000 0.213 108 A C 2.195 179.758 177.584 -0.034 0.000 1.185 108 A CA 0.750 52.763 52.037 -0.039 0.000 0.628 108 A CB -0.497 18.488 19.000 -0.026 0.000 0.830 108 A HN 0.430 nan 8.150 nan 0.000 0.446 109 L N -1.425 119.776 121.223 -0.037 0.000 2.375 109 L HA 0.283 4.623 4.340 -0.000 0.000 0.215 109 L C 1.535 178.382 176.870 -0.039 0.000 1.108 109 L CA 1.150 55.985 54.840 -0.009 0.000 0.830 109 L CB -1.422 40.648 42.059 0.018 0.000 0.959 109 L HN 0.676 nan 8.230 nan 0.000 0.457 110 G N -1.104 107.623 108.800 -0.122 0.000 2.568 110 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 110 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 110 G C -0.241 174.494 174.900 -0.275 0.000 1.321 110 G CA -0.410 44.534 45.100 -0.260 0.000 0.893 110 G HN 0.295 nan 8.290 nan 0.000 0.569 111 H N -0.058 118.900 119.070 -0.186 0.000 3.034 111 H HA 0.353 4.909 4.556 -0.000 0.000 0.324 111 H C 0.469 175.798 175.328 0.002 0.000 1.015 111 H CA 0.738 56.629 56.048 -0.263 0.000 1.429 111 H CB 0.242 29.762 29.762 -0.403 0.000 1.429 111 H HN 0.450 nan 8.280 nan 0.000 0.585 112 L N 3.709 125.098 121.223 0.278 0.000 2.349 112 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 112 L C -0.352 176.793 176.870 0.458 0.000 0.996 112 L CA -0.813 54.219 54.840 0.320 0.000 0.825 112 L CB 1.982 44.211 42.059 0.282 0.000 1.243 112 L HN 0.237 nan 8.230 nan 0.000 0.412 113 V N 3.715 123.838 119.914 0.349 0.000 2.378 113 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 113 V C -0.737 175.574 176.094 0.362 0.000 1.016 113 V CA -0.433 62.068 62.300 0.334 0.000 0.840 113 V CB 1.813 33.721 31.823 0.142 0.000 0.994 113 V HN 0.388 nan 8.190 nan 0.000 0.431 114 F N 3.678 123.757 119.950 0.215 0.000 2.444 114 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 114 F C 0.291 176.146 175.800 0.091 0.000 1.121 114 F CA -0.840 57.229 58.000 0.114 0.000 0.997 114 F CB 1.877 40.852 39.000 -0.042 0.000 1.130 114 F HN 0.410 nan 8.300 nan 0.000 0.454 115 S N 6.150 121.847 115.700 -0.005 0.000 2.482 115 S HA 0.842 5.312 4.470 -0.000 0.000 0.303 115 S C -1.134 173.384 174.600 -0.137 0.000 1.091 115 S CA -0.563 57.549 58.200 -0.147 0.000 1.057 115 S CB 1.605 64.624 63.200 -0.301 0.000 1.031 115 S HN 0.581 nan 8.310 nan 0.000 0.485 116 L N 0.684 121.984 121.223 0.129 0.000 2.409 116 L HA 0.817 5.157 4.340 -0.000 0.000 0.262 116 L C -0.918 176.280 176.870 0.547 0.000 0.992 116 L CA -0.714 54.297 54.840 0.286 0.000 0.817 116 L CB 1.677 43.694 42.059 -0.070 0.000 1.350 116 L HN 0.511 nan 8.230 nan 0.000 0.411 117 K N 1.661 122.280 120.400 0.366 0.000 2.468 117 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 117 K C -2.185 174.524 176.600 0.180 0.000 0.932 117 K CA -0.594 55.793 56.287 0.167 0.000 0.794 117 K CB 2.201 34.489 32.500 -0.354 0.000 1.241 117 K HN 0.819 nan 8.250 nan 0.000 0.428 118 Y N 3.033 123.409 120.300 0.126 0.000 2.330 118 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 118 Y C -1.010 174.920 175.900 0.050 0.000 1.036 118 Y CA -0.131 58.050 58.100 0.135 0.000 1.125 118 Y CB 1.326 39.942 38.460 0.260 0.000 1.194 118 Y HN 0.628 nan 8.280 nan 0.000 0.469 119 D N 3.739 123.790 120.400 -0.581 0.000 2.645 119 D HA 0.520 5.160 4.640 -0.000 0.000 0.228 119 D C -1.766 174.218 176.300 -0.527 0.000 1.148 119 D CA -0.310 53.423 54.000 -0.445 0.000 0.860 119 D CB 2.875 43.531 40.800 -0.241 0.000 1.548 119 D HN 0.438 nan 8.370 nan 0.000 0.460 120 V N 3.323 123.051 119.914 -0.309 0.000 2.577 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 120 V C -0.800 175.227 176.094 -0.111 0.000 1.042 120 V CA -0.629 61.547 62.300 -0.206 0.000 0.872 120 V CB 1.760 33.501 31.823 -0.137 0.000 0.998 120 V HN 0.383 nan 8.190 nan 0.000 0.423 121 I N 4.450 124.967 120.570 -0.088 0.000 2.478 121 I HA 0.680 4.850 4.170 -0.000 0.000 0.287 121 I C 0.795 176.889 176.117 -0.039 0.000 1.042 121 I CA 0.174 61.441 61.300 -0.054 0.000 1.067 121 I CB 0.809 38.780 38.000 -0.048 0.000 1.233 121 I HN 0.817 nan 8.210 nan 0.000 0.431 122 G N 6.591 115.376 108.800 -0.025 0.000 2.574 122 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.286 122 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.286 122 G C 0.280 175.174 174.900 -0.011 0.000 1.212 122 G CA 0.812 45.904 45.100 -0.015 0.000 0.979 122 G HN 0.807 nan 8.290 nan 0.000 0.557 123 D N 0.073 120.470 120.400 -0.005 0.000 2.395 123 D HA 0.258 4.898 4.640 -0.000 0.000 0.213 123 D C 1.092 177.391 176.300 -0.000 0.000 1.110 123 D CA 0.393 54.395 54.000 0.004 0.000 0.835 123 D CB 0.278 41.085 40.800 0.012 0.000 0.965 123 D HN 0.444 nan 8.370 nan 0.000 0.505 124 Q N 1.895 121.685 119.800 -0.016 0.000 2.402 124 Q HA 0.153 4.493 4.340 -0.000 0.000 0.238 124 Q C -0.733 175.234 176.000 -0.055 0.000 1.126 124 Q CA -0.100 55.687 55.803 -0.026 0.000 0.904 124 Q CB 0.166 28.888 28.738 -0.027 0.000 1.357 124 Q HN 0.173 nan 8.270 nan 0.000 0.491 125 E N 1.894 122.066 120.200 -0.046 0.000 2.384 125 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 125 E C -0.082 176.442 176.600 -0.127 0.000 1.012 125 E CA 0.395 56.727 56.400 -0.112 0.000 0.901 125 E CB 0.389 30.110 29.700 0.035 0.000 0.967 125 E HN 0.771 nan 8.360 nan 0.000 0.435 126 H N 1.261 120.201 119.070 -0.216 0.000 2.855 126 H HA 0.792 5.348 4.556 -0.000 0.000 0.363 126 H C -1.481 173.758 175.328 -0.149 0.000 1.185 126 H CA -0.916 55.042 56.048 -0.149 0.000 1.174 126 H CB 1.602 31.288 29.762 -0.126 0.000 1.857 126 H HN 0.410 nan 8.280 nan 0.000 0.565 127 L N 1.170 122.347 121.223 -0.078 0.000 2.470 127 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 127 L C -0.285 176.574 176.870 -0.019 0.000 0.964 127 L CA -0.567 54.264 54.840 -0.015 0.000 0.839 127 L CB 2.064 44.120 42.059 -0.006 0.000 1.276 127 L HN 0.862 nan 8.230 nan 0.000 0.403 128 R N 5.673 126.173 120.500 0.000 0.000 2.437 128 R HA 0.759 5.099 4.340 -0.000 0.000 0.310 128 R C -1.989 174.442 176.300 0.219 0.000 0.955 128 R CA -0.587 55.516 56.100 0.006 0.000 0.851 128 R CB 1.043 31.280 30.300 -0.105 0.000 1.161 128 R HN 0.703 nan 8.270 nan 0.000 0.446 129 L N 5.066 126.379 121.223 0.150 0.000 2.346 129 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 129 L C -0.608 176.411 176.870 0.249 0.000 1.007 129 L CA -0.963 54.038 54.840 0.268 0.000 0.818 129 L CB 2.109 44.358 42.059 0.316 0.000 1.284 129 L HN 0.455 nan 8.230 nan 0.000 0.424 130 L N 4.313 125.702 121.223 0.276 0.000 2.427 130 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 130 L C -1.170 175.914 176.870 0.357 0.000 0.989 130 L CA -0.386 54.590 54.840 0.228 0.000 0.865 130 L CB 2.072 44.125 42.059 -0.010 0.000 1.209 130 L HN 0.459 nan 8.230 nan 0.000 0.430 131 L N 4.294 125.748 121.223 0.385 0.000 2.287 131 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 131 L C -0.282 176.769 176.870 0.302 0.000 1.022 131 L CA -0.024 55.023 54.840 0.344 0.000 0.814 131 L CB 1.087 43.198 42.059 0.088 0.000 1.217 131 L HN 0.445 nan 8.230 nan 0.000 0.420 132 R N 2.918 123.573 120.500 0.258 0.000 2.265 132 R HA 0.596 4.935 4.340 -0.000 0.000 0.319 132 R C -0.378 176.050 176.300 0.212 0.000 1.006 132 R CA -0.278 55.954 56.100 0.220 0.000 0.880 132 R CB 1.287 31.698 30.300 0.185 0.000 1.077 132 R HN 0.771 nan 8.270 nan 0.000 0.454 133 T N -1.738 112.933 114.554 0.195 0.000 2.907 133 T HA 0.188 4.538 4.350 -0.000 0.000 0.292 133 T C 0.997 175.787 174.700 0.149 0.000 1.043 133 T CA -1.158 61.044 62.100 0.172 0.000 1.003 133 T CB 1.677 70.663 68.868 0.197 0.000 1.084 133 T HN 0.704 nan 8.240 nan 0.000 0.483 134 K N 0.151 120.629 120.400 0.129 0.000 2.366 134 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 134 K C 1.202 177.873 176.600 0.118 0.000 1.045 134 K CA 1.593 57.959 56.287 0.131 0.000 0.934 134 K CB -0.849 31.712 32.500 0.101 0.000 0.746 134 K HN 0.556 nan 8.250 nan 0.000 0.470 135 C N -0.265 119.090 119.300 0.092 0.000 2.664 135 C HA 0.277 4.737 4.460 -0.000 0.000 0.285 135 C C 1.324 176.328 174.990 0.023 0.000 1.386 135 C CA -0.212 58.842 59.018 0.061 0.000 1.753 135 C CB 0.017 27.788 27.740 0.051 0.000 2.115 135 C HN 0.518 nan 8.230 nan 0.000 0.577 136 R N 0.184 120.652 120.500 -0.052 0.000 2.930 136 R HA 0.566 4.906 4.340 -0.000 0.000 0.257 136 R C -1.140 175.024 176.300 -0.226 0.000 1.107 136 R CA -0.026 55.963 56.100 -0.186 0.000 0.999 136 R CB 0.746 30.820 30.300 -0.377 0.000 1.209 136 R HN 0.182 nan 8.270 nan 0.000 0.486 137 T N 1.409 115.825 114.554 -0.230 0.000 2.855 137 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 137 T C -1.250 173.303 174.700 -0.246 0.000 1.007 137 T CA -0.156 61.870 62.100 -0.122 0.000 1.009 137 T CB 0.518 69.408 68.868 0.037 0.000 0.983 137 T HN 0.289 nan 8.240 nan 0.000 0.455 138 Y N 1.840 122.227 120.300 0.145 0.000 2.429 138 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 138 Y C 0.368 176.391 175.900 0.204 0.000 1.004 138 Y CA -0.911 57.276 58.100 0.146 0.000 1.075 138 Y CB 1.368 39.886 38.460 0.097 0.000 1.214 138 Y HN 0.588 nan 8.280 nan 0.000 0.455 139 H N 2.424 121.656 119.070 0.271 0.000 2.851 139 H HA 0.534 5.090 4.556 -0.000 0.000 0.372 139 H C -1.813 173.619 175.328 0.174 0.000 1.158 139 H CA -0.541 55.633 56.048 0.210 0.000 1.159 139 H CB 2.351 32.209 29.762 0.160 0.000 1.757 139 H HN 0.785 nan 8.280 nan 0.000 0.546 140 D N 1.871 121.978 120.400 -0.488 0.000 2.742 140 D HA 0.187 4.827 4.640 -0.000 0.000 0.262 140 D C -1.309 174.828 176.300 -0.272 0.000 1.240 140 D CA -0.197 53.687 54.000 -0.193 0.000 0.752 140 D CB 2.357 43.152 40.800 -0.009 0.000 1.290 140 D HN 0.365 nan 8.370 nan 0.000 0.420 141 V N -0.043 119.816 119.914 -0.091 0.000 2.409 141 V HA 0.629 4.749 4.120 -0.000 0.000 0.290 141 V C -0.687 175.386 176.094 -0.036 0.000 1.017 141 V CA -0.678 61.580 62.300 -0.069 0.000 0.841 141 V CB 1.325 33.121 31.823 -0.045 0.000 1.003 141 V HN 0.372 nan 8.190 nan 0.000 0.426 142 I N 7.230 127.776 120.570 -0.039 0.000 2.339 142 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 142 I C -2.060 174.027 176.117 -0.050 0.000 0.994 142 I CA -2.325 58.954 61.300 -0.036 0.000 1.191 142 I CB 1.657 39.636 38.000 -0.035 0.000 1.343 142 I HN 0.471 nan 8.210 nan 0.000 0.458 143 P HA 0.307 nan 4.420 nan 0.000 0.272 143 P C 0.506 177.773 177.300 -0.055 0.000 1.230 143 P CA 0.193 63.264 63.100 -0.049 0.000 0.788 143 P CB 0.807 32.487 31.700 -0.034 0.000 0.949 149 E N 0.945 121.152 120.200 0.012 0.000 2.248 149 E HA 0.725 5.075 4.350 -0.000 0.000 0.272 149 E C -0.702 175.930 176.600 0.053 0.000 1.008 149 E CA -0.904 55.522 56.400 0.044 0.000 0.856 149 E CB 1.019 30.740 29.700 0.035 0.000 1.120 149 E HN 0.961 nan 8.360 nan 0.000 0.397 150 F N 2.962 122.896 119.950 -0.028 0.000 2.533 150 F HA 0.321 4.848 4.527 -0.000 0.000 0.378 150 F C -1.705 174.069 175.800 -0.043 0.000 1.070 150 F CA -1.746 56.231 58.000 -0.038 0.000 1.172 150 F CB 0.672 39.627 39.000 -0.075 0.000 1.085 150 F HN 0.274 nan 8.300 nan 0.000 0.552 151 P HA 0.080 nan 4.420 nan 0.000 0.268 151 P C -1.152 176.195 177.300 0.077 0.000 1.205 151 P CA -0.290 62.799 63.100 -0.019 0.000 0.771 151 P CB 0.341 31.976 31.700 -0.108 0.000 0.858 152 N N 0.771 119.490 118.700 0.031 0.000 2.467 152 N HA -0.004 4.736 4.740 -0.000 0.000 0.262 152 N C 0.961 176.441 175.510 -0.050 0.000 1.234 152 N CA -0.597 52.450 53.050 -0.005 0.000 0.952 152 N CB 0.096 38.570 38.487 -0.022 0.000 1.158 152 N HN 0.134 nan 8.380 nan 0.000 0.463 153 V N 1.382 121.200 119.914 -0.160 0.000 2.469 153 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 153 V C 1.555 177.559 176.094 -0.150 0.000 1.064 153 V CA 1.801 63.926 62.300 -0.292 0.000 1.066 153 V CB -0.477 30.808 31.823 -0.897 0.000 0.667 153 V HN 0.589 nan 8.190 nan 0.000 0.461 154 V N -0.254 119.640 119.914 -0.033 0.000 2.427 154 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 154 V C 2.489 178.599 176.094 0.027 0.000 1.051 154 V CA 2.433 64.792 62.300 0.098 0.000 1.048 154 V CB -0.639 31.243 31.823 0.099 0.000 0.666 154 V HN 0.605 nan 8.190 nan 0.000 0.456 155 Q N -1.067 118.733 119.800 -0.001 0.000 2.083 155 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 155 Q C 2.289 178.284 176.000 -0.009 0.000 0.969 155 Q CA 1.549 57.345 55.803 -0.011 0.000 0.838 155 Q CB -0.186 28.543 28.738 -0.016 0.000 0.900 155 Q HN 0.551 nan 8.270 nan 0.000 0.436 156 M N -0.076 119.537 119.600 0.022 0.000 2.080 156 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 156 M C 2.322 178.679 176.300 0.094 0.000 1.068 156 M CA 1.655 57.016 55.300 0.102 0.000 1.109 156 M CB -0.341 32.360 32.600 0.168 0.000 1.342 156 M HN 0.278 nan 8.290 nan 0.000 0.405 157 A N 0.279 123.035 122.820 -0.106 0.000 1.892 157 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 157 A C 2.095 179.524 177.584 -0.259 0.000 1.188 157 A CA 1.822 53.504 52.037 -0.593 0.000 0.631 157 A CB -0.675 17.998 19.000 -0.546 0.000 0.822 157 A HN 0.419 nan 8.150 nan 0.000 0.447 158 K N -0.584 119.744 120.400 -0.121 0.000 2.360 158 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 158 K C 1.546 178.094 176.600 -0.086 0.000 1.046 158 K CA 0.827 57.059 56.287 -0.092 0.000 0.945 158 K CB -0.270 32.199 32.500 -0.052 0.000 0.750 158 K HN 0.545 nan 8.250 nan 0.000 0.464 159 L N 0.116 121.301 121.223 -0.064 0.000 2.375 159 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 159 L C 2.035 178.875 176.870 -0.049 0.000 1.108 159 L CA 0.308 55.123 54.840 -0.043 0.000 0.830 159 L CB -0.068 41.981 42.059 -0.017 0.000 0.959 159 L HN -0.083 nan 8.230 nan 0.000 0.457 160 V N -2.916 116.959 119.914 -0.065 0.000 2.599 160 V HA -0.021 4.099 4.120 -0.000 0.000 0.245 160 V C 0.875 176.836 176.094 -0.222 0.000 1.046 160 V CA 0.042 62.308 62.300 -0.057 0.000 1.065 160 V CB 0.005 31.842 31.823 0.023 0.000 0.703 160 V HN 0.449 nan 8.190 nan 0.000 0.464 161 C N 0.881 119.996 119.300 -0.307 0.000 2.660 161 C HA 0.539 4.999 4.460 -0.000 0.000 0.336 161 C C 1.335 176.158 174.990 -0.278 0.000 1.058 161 C CA -0.552 58.173 59.018 -0.487 0.000 1.368 161 C CB 0.562 27.918 27.740 -0.640 0.000 1.884 161 C HN 0.538 nan 8.230 nan 0.000 0.454 162 E N 1.688 121.757 120.200 -0.218 0.000 2.209 162 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 162 E C 1.395 177.934 176.600 -0.102 0.000 0.993 162 E CA 1.769 58.092 56.400 -0.128 0.000 0.819 162 E CB 0.170 29.814 29.700 -0.094 0.000 0.745 162 E HN 0.772 nan 8.360 nan 0.000 0.477 163 D N -0.533 119.798 120.400 -0.115 0.000 2.347 163 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 163 D C -0.149 176.114 176.300 -0.063 0.000 0.976 163 D CA 0.176 54.133 54.000 -0.072 0.000 0.884 163 D CB 0.199 40.969 40.800 -0.051 0.000 0.915 163 D HN 0.021 nan 8.370 nan 0.000 0.526 164 V N 2.343 122.211 119.914 -0.077 0.000 2.493 164 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 164 V C 0.717 176.780 176.094 -0.052 0.000 1.016 164 V CA 0.318 62.585 62.300 -0.056 0.000 1.097 164 V CB 0.315 32.117 31.823 -0.035 0.000 0.947 164 V HN 0.120 nan 8.190 nan 0.000 0.479 165 N N 4.819 123.483 118.700 -0.061 0.000 2.648 165 N HA 0.436 5.176 4.740 -0.000 0.000 0.261 165 N C -1.702 173.760 175.510 -0.080 0.000 1.138 165 N CA -0.087 52.928 53.050 -0.058 0.000 0.804 165 N CB 1.736 40.195 38.487 -0.047 0.000 1.237 165 N HN 0.433 nan 8.380 nan 0.000 0.532 166 V N 2.613 122.468 119.914 -0.098 0.000 2.851 166 V HA 0.188 4.308 4.120 -0.000 0.000 0.307 166 V C 0.626 176.647 176.094 -0.122 0.000 1.129 166 V CA -0.629 61.582 62.300 -0.148 0.000 0.932 166 V CB 2.293 33.937 31.823 -0.298 0.000 1.024 166 V HN 0.527 nan 8.190 nan 0.000 0.426 167 D N 3.573 123.910 120.400 -0.105 0.000 2.104 167 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 167 D C 0.727 176.964 176.300 -0.105 0.000 0.994 167 D CA 1.303 55.255 54.000 -0.080 0.000 0.830 167 D CB 0.329 41.096 40.800 -0.057 0.000 0.959 167 D HN 0.618 nan 8.370 nan 0.000 0.452 168 R N -1.012 119.378 120.500 -0.183 0.000 2.712 168 R HA 0.361 4.701 4.340 -0.000 0.000 0.272 168 R C -1.654 174.427 176.300 -0.365 0.000 1.032 168 R CA -0.686 55.283 56.100 -0.217 0.000 0.874 168 R CB 0.437 30.575 30.300 -0.270 0.000 1.256 168 R HN -0.161 nan 8.270 nan 0.000 0.468 169 F N 0.265 120.026 119.950 -0.314 0.000 2.411 169 F HA 0.570 5.097 4.527 -0.000 0.000 0.324 169 F C -0.328 175.217 175.800 -0.426 0.000 1.086 169 F CA -0.333 57.532 58.000 -0.224 0.000 1.028 169 F CB 1.145 40.087 39.000 -0.098 0.000 1.284 169 F HN 0.321 nan 8.300 nan 0.000 0.501 170 Y N 0.862 121.223 120.300 0.102 0.000 2.446 170 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 170 Y C -2.452 173.252 175.900 -0.328 0.000 0.984 170 Y CA -2.662 55.318 58.100 -0.201 0.000 1.058 170 Y CB 1.543 39.703 38.460 -0.500 0.000 1.220 170 Y HN 0.208 nan 8.280 nan 0.000 0.455 171 P HA 0.186 nan 4.420 nan 0.000 0.296 171 P C -0.750 176.439 177.300 -0.184 0.000 1.306 171 P CA -0.442 62.520 63.100 -0.230 0.000 0.818 171 P CB 1.659 33.282 31.700 -0.127 0.000 0.969 172 V N 5.787 125.598 119.914 -0.172 0.000 2.403 172 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 172 V C 1.354 177.462 176.094 0.023 0.000 1.034 172 V CA 0.609 62.923 62.300 0.024 0.000 1.036 172 V CB -0.639 31.208 31.823 0.040 0.000 1.032 172 V HN 0.439 nan 8.190 nan 0.000 0.478 173 L N 5.726 127.009 121.223 0.100 0.000 2.872 173 L HA 0.313 4.653 4.340 -0.000 0.000 0.245 173 L C -0.081 176.883 176.870 0.156 0.000 1.211 173 L CA -0.215 54.680 54.840 0.092 0.000 1.013 173 L CB -0.177 41.936 42.059 0.090 0.000 1.326 173 L HN 0.569 nan 8.230 nan 0.000 0.525 174 Y N 2.761 123.075 120.300 0.024 0.000 2.353 174 Y HA 0.379 4.929 4.550 -0.000 0.000 0.340 174 Y C -1.510 174.379 175.900 -0.018 0.000 0.972 174 Y CA -3.051 55.057 58.100 0.014 0.000 1.157 174 Y CB 1.205 39.687 38.460 0.036 0.000 1.157 174 Y HN -0.095 nan 8.280 nan 0.000 0.495 175 P HA -0.240 nan 4.420 nan 0.000 0.218 175 P C -0.187 176.760 177.300 -0.588 0.000 1.150 175 P CA 1.908 64.781 63.100 -0.379 0.000 0.841 175 P CB 0.324 31.884 31.700 -0.234 0.000 0.784 176 K N -1.458 118.197 120.400 -1.241 0.000 2.414 176 K HA 0.419 4.739 4.320 -0.000 0.000 0.204 176 K C 1.809 178.107 176.600 -0.503 0.000 1.026 176 K CA 0.156 55.993 56.287 -0.750 0.000 1.108 176 K CB 0.311 32.501 32.500 -0.517 0.000 0.855 176 K HN -0.070 nan 8.250 nan 0.000 0.517 177 A N 2.132 124.662 122.820 -0.484 0.000 1.873 177 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 177 A C 2.311 179.910 177.584 0.026 0.000 1.193 177 A CA 2.500 54.536 52.037 -0.001 0.000 0.629 177 A CB -0.831 18.214 19.000 0.074 0.000 0.826 177 A HN 0.393 nan 8.150 nan 0.000 0.447 178 S N -0.062 115.661 115.700 0.039 0.000 2.372 178 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 178 S C 2.035 176.775 174.600 0.233 0.000 1.044 178 S CA 1.453 59.793 58.200 0.232 0.000 1.050 178 S CB -0.596 62.738 63.200 0.223 0.000 0.901 178 S HN 0.537 nan 8.310 nan 0.000 0.447 179 R N 1.154 121.710 120.500 0.094 0.000 2.091 179 R HA 0.077 4.417 4.340 -0.000 0.000 0.238 179 R C 2.424 178.788 176.300 0.107 0.000 1.136 179 R CA 1.362 57.515 56.100 0.088 0.000 0.959 179 R CB -1.022 29.292 30.300 0.024 0.000 0.856 179 R HN 0.502 nan 8.270 nan 0.000 0.437 180 L N 0.075 121.354 121.223 0.093 0.000 2.056 180 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 180 L C 2.418 179.352 176.870 0.105 0.000 1.078 180 L CA 1.057 55.958 54.840 0.103 0.000 0.749 180 L CB -0.392 41.733 42.059 0.111 0.000 0.901 180 L HN 0.111 nan 8.230 nan 0.000 0.433 181 I N -1.083 119.524 120.570 0.062 0.000 2.286 181 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 181 I C 2.531 178.632 176.117 -0.025 0.000 1.115 181 I CA 1.014 62.274 61.300 -0.066 0.000 1.392 181 I CB -0.288 37.515 38.000 -0.329 0.000 1.065 181 I HN 0.061 nan 8.210 nan 0.000 0.418 182 V N 0.297 120.304 119.914 0.155 0.000 2.453 182 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 182 V C 2.445 178.640 176.094 0.168 0.000 1.048 182 V CA 2.482 64.943 62.300 0.268 0.000 1.049 182 V CB -0.294 31.765 31.823 0.393 0.000 0.672 182 V HN 0.448 nan 8.190 nan 0.000 0.457 183 T N 0.349 114.993 114.554 0.150 0.000 2.699 183 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 183 T C 1.517 176.308 174.700 0.151 0.000 1.036 183 T CA 2.363 64.537 62.100 0.123 0.000 1.147 183 T CB -0.439 68.495 68.868 0.111 0.000 0.862 183 T HN 0.614 nan 8.240 nan 0.000 0.446 184 F N 2.265 122.251 119.950 0.060 0.000 2.031 184 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 184 F C 2.050 177.971 175.800 0.202 0.000 1.133 184 F CA 1.574 59.637 58.000 0.106 0.000 1.188 184 F CB -0.575 38.443 39.000 0.031 0.000 0.974 184 F HN 0.014 nan 8.300 nan 0.000 0.473 185 D N 0.311 120.791 120.400 0.134 0.000 2.170 185 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 185 D C 1.810 178.022 176.300 -0.146 0.000 1.004 185 D CA 1.881 55.869 54.000 -0.021 0.000 0.860 185 D CB -0.346 40.495 40.800 0.068 0.000 0.931 185 D HN 0.522 nan 8.370 nan 0.000 0.448 186 E N -0.583 119.578 120.200 -0.065 0.000 2.465 186 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 186 E C 1.502 178.018 176.600 -0.140 0.000 1.053 186 E CA -0.171 56.172 56.400 -0.096 0.000 0.869 186 E CB 0.080 29.771 29.700 -0.014 0.000 0.977 186 E HN 0.573 nan 8.360 nan 0.000 0.483 187 H N -1.160 117.790 119.070 -0.199 0.000 2.545 187 H HA -0.009 4.547 4.556 -0.000 0.000 0.282 187 H C 1.460 176.670 175.328 -0.197 0.000 1.020 187 H CA 0.674 56.606 56.048 -0.193 0.000 1.243 187 H CB 0.108 29.727 29.762 -0.239 0.000 1.377 187 H HN 0.056 nan 8.280 nan 0.000 0.581 188 V N 1.153 120.660 119.914 -0.679 0.000 3.506 188 V HA 0.098 4.218 4.120 -0.000 0.000 0.263 188 V C 1.062 177.017 176.094 -0.230 0.000 1.203 188 V CA 0.189 62.159 62.300 -0.549 0.000 1.133 188 V CB -0.081 31.379 31.823 -0.606 0.000 0.802 188 V HN 0.161 nan 8.190 nan 0.000 0.459 189 I N 1.061 121.534 120.570 -0.161 0.000 2.365 189 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 189 I C 0.422 176.507 176.117 -0.052 0.000 1.004 189 I CA 0.354 61.639 61.300 -0.025 0.000 1.311 189 I CB 1.423 39.396 38.000 -0.045 0.000 1.401 189 I HN 0.164 nan 8.210 nan 0.000 0.491 190 S N 3.475 119.165 115.700 -0.017 0.000 2.565 190 S HA 0.420 4.890 4.470 -0.000 0.000 0.290 190 S C 0.011 174.391 174.600 -0.367 0.000 1.150 190 S CA -0.908 57.102 58.200 -0.316 0.000 1.058 190 S CB 1.376 64.204 63.200 -0.619 0.000 1.032 190 S HN 0.661 nan 8.310 nan 0.000 0.510 191 N N 0.825 119.265 118.700 -0.433 0.000 2.184 191 N HA 0.184 4.924 4.740 -0.000 0.000 0.206 191 N C -0.944 174.257 175.510 -0.515 0.000 1.151 191 N CA -0.384 52.463 53.050 -0.338 0.000 0.878 191 N CB 0.153 38.517 38.487 -0.205 0.000 1.014 191 N HN 0.575 nan 8.380 nan 0.000 0.512 192 N N 0.022 118.186 118.700 -0.894 0.000 2.295 192 N HA 0.429 5.169 4.740 -0.000 0.000 0.293 192 N C -1.648 173.124 175.510 -1.231 0.000 1.040 192 N CA -0.619 51.759 53.050 -1.121 0.000 0.840 192 N CB 1.609 39.076 38.487 -1.700 0.000 1.468 192 N HN -0.101 nan 8.380 nan 0.000 0.478 193 F N 0.894 120.448 119.950 -0.660 0.000 2.561 193 F HA 0.536 5.063 4.527 -0.000 0.000 0.321 193 F C -0.064 175.298 175.800 -0.730 0.000 1.065 193 F CA -0.947 56.596 58.000 -0.762 0.000 0.934 193 F CB 1.836 40.244 39.000 -0.988 0.000 1.215 193 F HN 0.252 nan 8.300 nan 0.000 0.471 194 K N 1.217 121.220 120.400 -0.662 0.000 2.507 194 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 194 K C -2.158 174.036 176.600 -0.676 0.000 0.943 194 K CA -0.557 55.383 56.287 -0.579 0.000 0.794 194 K CB 1.627 34.008 32.500 -0.197 0.000 1.188 194 K HN 0.363 nan 8.250 nan 0.000 0.428 195 F N 0.882 120.580 119.950 -0.419 0.000 2.577 195 F HA 0.588 5.115 4.527 -0.000 0.000 0.318 195 F C 0.766 176.546 175.800 -0.033 0.000 1.065 195 F CA -0.807 57.080 58.000 -0.189 0.000 0.929 195 F CB 2.260 41.159 39.000 -0.168 0.000 1.237 195 F HN 0.785 nan 8.300 nan 0.000 0.468 196 G N 0.205 109.213 108.800 0.348 0.000 2.528 196 G HA2 0.561 4.521 3.960 -0.000 0.000 0.289 196 G HA3 0.561 4.521 3.960 -0.000 0.000 0.289 196 G C -1.599 173.569 174.900 0.445 0.000 1.192 196 G CA -0.619 44.720 45.100 0.398 0.000 0.921 196 G HN 0.476 nan 8.290 nan 0.000 0.512 197 V N 1.333 121.518 119.914 0.451 0.000 2.498 197 V HA 0.271 4.391 4.120 -0.000 0.000 0.283 197 V C -0.382 175.984 176.094 0.453 0.000 1.015 197 V CA -0.388 62.180 62.300 0.447 0.000 0.867 197 V CB 0.968 33.055 31.823 0.439 0.000 1.025 197 V HN 0.593 nan 8.190 nan 0.000 0.441 198 I N 4.418 125.193 120.570 0.343 0.000 2.353 198 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 198 I C -0.552 175.629 176.117 0.107 0.000 0.992 198 I CA -0.621 60.821 61.300 0.237 0.000 1.268 198 I CB 1.165 39.231 38.000 0.111 0.000 1.387 198 I HN 0.617 nan 8.210 nan 0.000 0.478 199 Y N 6.684 126.930 120.300 -0.091 0.000 2.341 199 Y HA 0.352 4.902 4.550 -0.000 0.000 0.340 199 Y C -0.061 175.724 175.900 -0.191 0.000 0.997 199 Y CA -0.500 57.389 58.100 -0.352 0.000 1.149 199 Y CB 0.929 38.945 38.460 -0.739 0.000 1.171 199 Y HN 0.571 nan 8.280 nan 0.000 0.494 200 Q N 5.993 125.305 119.800 -0.813 0.000 2.333 200 Q HA 0.392 4.732 4.340 -0.000 0.000 0.265 200 Q C -1.303 174.286 176.000 -0.686 0.000 0.989 200 Q CA -0.874 54.600 55.803 -0.549 0.000 0.842 200 Q CB 1.229 29.769 28.738 -0.330 0.000 1.262 200 Q HN 0.676 nan 8.270 nan 0.000 0.451 201 K N 2.681 122.884 120.400 -0.328 0.000 2.138 201 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 201 K C -0.243 176.284 176.600 -0.122 0.000 1.015 201 K CA -0.588 55.618 56.287 -0.136 0.000 0.917 201 K CB 0.696 33.217 32.500 0.034 0.000 1.021 201 K HN 0.676 nan 8.250 nan 0.000 0.485 202 L N 1.712 122.892 121.223 -0.071 0.000 2.513 202 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 202 L C 0.869 177.714 176.870 -0.042 0.000 1.187 202 L CA 1.020 55.822 54.840 -0.063 0.000 0.895 202 L CB 0.072 42.106 42.059 -0.041 0.000 1.147 202 L HN 1.051 nan 8.230 nan 0.000 0.483 203 G N 1.970 110.741 108.800 -0.048 0.000 2.160 203 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 203 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 203 G C 0.153 175.033 174.900 -0.033 0.000 1.008 203 G CA 0.429 45.507 45.100 -0.036 0.000 0.724 203 G HN 0.956 nan 8.290 nan 0.000 0.514 204 Q N -0.533 119.240 119.800 -0.044 0.000 2.279 204 Q HA 0.718 5.058 4.340 -0.000 0.000 0.256 204 Q C 1.105 177.078 176.000 -0.045 0.000 0.937 204 Q CA 0.677 56.457 55.803 -0.038 0.000 0.933 204 Q CB 0.640 29.349 28.738 -0.050 0.000 1.189 204 Q HN 1.153 nan 8.270 nan 0.000 0.417 205 T N -2.428 112.100 114.554 -0.045 0.000 3.046 205 T HA 0.219 4.569 4.350 -0.000 0.000 0.270 205 T C 0.802 175.460 174.700 -0.071 0.000 0.920 205 T CA 0.531 62.591 62.100 -0.066 0.000 0.874 205 T CB 0.113 68.943 68.868 -0.063 0.000 1.214 205 T HN 0.906 nan 8.240 nan 0.000 0.536 206 S N 0.824 116.497 115.700 -0.044 0.000 2.651 206 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 206 S C 0.792 175.372 174.600 -0.033 0.000 1.141 206 S CA -0.806 57.375 58.200 -0.031 0.000 1.027 206 S CB 2.445 65.643 63.200 -0.002 0.000 1.043 206 S HN 0.143 nan 8.310 nan 0.000 0.530 207 E N 0.725 120.921 120.200 -0.007 0.000 2.130 207 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 207 E C 1.880 178.534 176.600 0.090 0.000 0.998 207 E CA 1.606 58.020 56.400 0.022 0.000 0.806 207 E CB -0.103 29.698 29.700 0.169 0.000 0.738 207 E HN 0.907 nan 8.360 nan 0.000 0.459 208 E N 0.991 121.253 120.200 0.102 0.000 2.038 208 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 208 E C 1.750 178.416 176.600 0.110 0.000 1.000 208 E CA 1.624 58.098 56.400 0.124 0.000 0.803 208 E CB -0.002 29.749 29.700 0.085 0.000 0.750 208 E HN 0.278 nan 8.360 nan 0.000 0.448 209 E N 0.140 120.375 120.200 0.060 0.000 2.106 209 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 209 E C 2.191 178.813 176.600 0.037 0.000 0.984 209 E CA 0.740 57.175 56.400 0.058 0.000 0.806 209 E CB -0.080 29.637 29.700 0.028 0.000 0.750 209 E HN 0.202 nan 8.360 nan 0.000 0.458 210 L N -0.279 120.914 121.223 -0.050 0.000 2.079 210 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 210 L C 1.588 178.333 176.870 -0.208 0.000 1.081 210 L CA 1.709 56.440 54.840 -0.181 0.000 0.752 210 L CB -0.240 41.625 42.059 -0.324 0.000 0.896 210 L HN 0.109 nan 8.230 nan 0.000 0.433 211 F N -2.670 117.365 119.950 0.141 0.000 2.721 211 F HA 0.219 4.746 4.527 -0.000 0.000 0.301 211 F C 1.530 177.438 175.800 0.180 0.000 1.096 211 F CA -0.168 57.928 58.000 0.160 0.000 1.308 211 F CB -0.241 38.838 39.000 0.133 0.000 1.086 211 F HN -0.221 nan 8.300 nan 0.000 0.587 212 S N 0.459 116.350 115.700 0.319 0.000 3.700 212 S HA 0.268 4.738 4.470 -0.000 0.000 0.192 212 S C 0.217 174.996 174.600 0.298 0.000 1.430 212 S CA 0.100 58.506 58.200 0.344 0.000 0.999 212 S CB -0.205 63.161 63.200 0.275 0.000 1.411 212 S HN -0.006 nan 8.310 nan 0.000 0.491 213 T N 1.918 116.642 114.554 0.284 0.000 2.863 213 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 213 T C 0.626 175.404 174.700 0.130 0.000 1.009 213 T CA -0.607 61.607 62.100 0.190 0.000 0.989 213 T CB 1.520 70.523 68.868 0.224 0.000 1.004 213 T HN 0.241 nan 8.240 nan 0.000 0.455 214 N N 1.320 120.026 118.700 0.010 0.000 2.742 214 N HA 0.210 4.950 4.740 -0.000 0.000 0.233 214 N C 0.730 176.212 175.510 -0.047 0.000 1.033 214 N CA 0.600 53.605 53.050 -0.074 0.000 0.993 214 N CB -0.069 38.264 38.487 -0.256 0.000 1.544 214 N HN 0.785 nan 8.380 nan 0.000 0.459 215 E N 1.071 121.237 120.200 -0.057 0.000 2.391 215 E HA 0.272 4.622 4.350 -0.000 0.000 0.255 215 E C -0.696 175.872 176.600 -0.053 0.000 1.187 215 E CA -0.080 56.293 56.400 -0.046 0.000 0.941 215 E CB -0.025 29.649 29.700 -0.043 0.000 1.010 215 E HN 0.343 nan 8.360 nan 0.000 0.458 216 E N 0.586 120.772 120.200 -0.024 0.000 2.155 216 E HA 0.385 4.735 4.350 -0.000 0.000 0.264 216 E C -0.562 176.040 176.600 0.003 0.000 0.886 216 E CA -0.499 55.919 56.400 0.030 0.000 0.752 216 E CB 1.628 31.364 29.700 0.060 0.000 1.133 216 E HN 0.628 nan 8.360 nan 0.000 0.414 217 S N 3.078 118.751 115.700 -0.044 0.000 2.568 217 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 217 S C -1.481 173.183 174.600 0.108 0.000 1.338 217 S CA -1.061 57.166 58.200 0.044 0.000 1.045 217 S CB 0.674 63.934 63.200 0.099 0.000 0.873 217 S HN 0.259 nan 8.310 nan 0.000 0.516 218 P HA -0.241 nan 4.420 nan 0.000 0.217 218 P C 1.628 179.007 177.300 0.131 0.000 1.162 218 P CA 2.386 65.537 63.100 0.085 0.000 0.901 218 P CB -0.475 31.269 31.700 0.074 0.000 0.793 219 A N -1.006 121.940 122.820 0.210 0.000 1.908 219 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 219 A C 2.187 179.926 177.584 0.258 0.000 1.181 219 A CA 1.703 53.929 52.037 0.315 0.000 0.627 219 A CB -1.792 17.478 19.000 0.449 0.000 0.818 219 A HN 0.109 nan 8.150 nan 0.000 0.445 220 F N 0.740 120.674 119.950 -0.027 0.000 2.134 220 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 220 F C 2.329 178.028 175.800 -0.168 0.000 1.097 220 F CA 1.445 59.229 58.000 -0.359 0.000 1.264 220 F CB -0.565 38.319 39.000 -0.193 0.000 1.001 220 F HN 0.034 nan 8.300 nan 0.000 0.479 221 V N 0.144 119.998 119.914 -0.101 0.000 2.343 221 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 221 V C 2.387 178.421 176.094 -0.101 0.000 1.051 221 V CA 2.157 64.359 62.300 -0.163 0.000 1.036 221 V CB -0.759 31.020 31.823 -0.072 0.000 0.654 221 V HN 0.368 nan 8.190 nan 0.000 0.451 222 E N -0.126 120.083 120.200 0.016 0.000 2.031 222 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 222 E C 2.092 178.759 176.600 0.113 0.000 0.994 222 E CA 1.785 58.240 56.400 0.092 0.000 0.800 222 E CB -0.266 29.538 29.700 0.173 0.000 0.752 222 E HN 0.563 nan 8.360 nan 0.000 0.447 223 F N 0.595 120.511 119.950 -0.057 0.000 2.134 223 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 223 F C 1.813 177.526 175.800 -0.145 0.000 1.097 223 F CA 0.895 58.820 58.000 -0.125 0.000 1.264 223 F CB -0.195 38.625 39.000 -0.300 0.000 1.001 223 F HN 0.084 nan 8.300 nan 0.000 0.479 224 L N 0.934 121.943 121.223 -0.356 0.000 2.046 224 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 224 L C 2.317 178.964 176.870 -0.371 0.000 1.077 224 L CA 1.825 56.363 54.840 -0.504 0.000 0.747 224 L CB -1.296 40.437 42.059 -0.544 0.000 0.896 224 L HN 0.259 nan 8.230 nan 0.000 0.432 225 E N -2.030 118.041 120.200 -0.215 0.000 2.472 225 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 225 E C 1.738 178.276 176.600 -0.104 0.000 1.046 225 E CA 0.301 56.622 56.400 -0.132 0.000 0.871 225 E CB 0.025 29.689 29.700 -0.059 0.000 0.806 225 E HN 0.474 nan 8.360 nan 0.000 0.533 226 F N -0.615 119.134 119.950 -0.334 0.000 2.622 226 F HA 0.163 4.690 4.527 -0.000 0.000 0.288 226 F C 1.404 176.909 175.800 -0.490 0.000 1.120 226 F CA 0.073 57.870 58.000 -0.339 0.000 1.423 226 F CB 0.163 38.965 39.000 -0.328 0.000 1.127 226 F HN -0.054 nan 8.300 nan 0.000 0.588 227 L N 0.082 120.869 121.223 -0.726 0.000 2.044 227 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 227 L C 1.104 177.598 176.870 -0.627 0.000 1.075 227 L CA 1.443 55.742 54.840 -0.902 0.000 0.747 227 L CB -0.683 40.713 42.059 -1.105 0.000 0.903 227 L HN 0.389 nan 8.230 nan 0.000 0.435 228 G N -1.849 106.693 108.800 -0.430 0.000 2.495 228 G HA2 0.279 4.239 3.960 -0.000 0.000 0.294 228 G HA3 0.279 4.239 3.960 -0.000 0.000 0.294 228 G C -1.828 172.995 174.900 -0.129 0.000 1.397 228 G CA -0.516 44.461 45.100 -0.205 0.000 0.790 228 G HN -0.127 nan 8.290 nan 0.000 0.486 229 Q N 0.314 120.103 119.800 -0.018 0.000 2.327 229 Q HA 0.450 4.790 4.340 -0.000 0.000 0.254 229 Q C 0.212 176.231 176.000 0.033 0.000 0.952 229 Q CA -0.215 55.602 55.803 0.022 0.000 0.884 229 Q CB 1.100 29.896 28.738 0.096 0.000 1.224 229 Q HN 0.545 nan 8.270 nan 0.000 0.422 230 K N 1.706 122.100 120.400 -0.011 0.000 2.339 230 K HA 0.447 4.767 4.320 -0.000 0.000 0.286 230 K C -1.334 175.255 176.600 -0.018 0.000 1.050 230 K CA -0.345 55.922 56.287 -0.033 0.000 0.956 230 K CB 0.575 33.044 32.500 -0.053 0.000 0.990 230 K HN 0.428 nan 8.250 nan 0.000 0.475 231 V N 4.896 124.771 119.914 -0.064 0.000 2.841 231 V HA 0.285 4.405 4.120 -0.000 0.000 0.310 231 V C -0.858 175.132 176.094 -0.172 0.000 1.090 231 V CA -1.022 61.214 62.300 -0.107 0.000 0.930 231 V CB 2.207 33.910 31.823 -0.201 0.000 1.014 231 V HN 0.806 nan 8.190 nan 0.000 0.425 232 K N 3.692 124.028 120.400 -0.107 0.000 2.218 232 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 232 K C 0.165 176.675 176.600 -0.150 0.000 1.022 232 K CA -0.563 55.665 56.287 -0.098 0.000 0.946 232 K CB 1.359 33.839 32.500 -0.034 0.000 1.000 232 K HN 0.336 nan 8.250 nan 0.000 0.468 233 L N 2.479 123.612 121.223 -0.149 0.000 2.270 233 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 233 L C 2.290 179.139 176.870 -0.034 0.000 1.104 233 L CA 1.322 56.070 54.840 -0.152 0.000 0.804 233 L CB -1.072 40.898 42.059 -0.147 0.000 0.937 233 L HN 0.646 nan 8.230 nan 0.000 0.450 234 Q N 0.958 120.742 119.800 -0.026 0.000 1.906 234 Q HA -0.229 4.111 4.340 -0.000 0.000 0.221 234 Q C 0.716 176.712 176.000 -0.007 0.000 1.021 234 Q CA 2.176 57.967 55.803 -0.021 0.000 0.880 234 Q CB -0.292 28.433 28.738 -0.021 0.000 0.966 234 Q HN 0.407 nan 8.270 nan 0.000 0.418 235 D N -0.340 120.068 120.400 0.013 0.000 2.895 235 D HA 0.064 4.704 4.640 -0.000 0.000 0.258 235 D C -0.756 175.557 176.300 0.023 0.000 1.311 235 D CA -0.271 53.728 54.000 -0.002 0.000 0.843 235 D CB -0.549 40.235 40.800 -0.027 0.000 1.055 235 D HN 0.133 nan 8.370 nan 0.000 0.486 236 F N 2.047 121.924 119.950 -0.122 0.000 2.578 236 F HA -0.042 4.485 4.527 -0.000 0.000 0.381 236 F C 1.449 177.161 175.800 -0.146 0.000 1.069 236 F CA 0.341 58.248 58.000 -0.155 0.000 1.231 236 F CB 0.882 39.763 39.000 -0.198 0.000 1.086 236 F HN -0.276 nan 8.300 nan 0.000 0.564 237 K N 4.265 124.227 120.400 -0.730 0.000 2.354 237 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 237 K C 1.056 177.260 176.600 -0.660 0.000 1.045 237 K CA 0.526 56.501 56.287 -0.521 0.000 1.026 237 K CB 0.058 32.361 32.500 -0.328 0.000 0.866 237 K HN 0.775 nan 8.250 nan 0.000 0.530 238 G N 0.892 108.885 108.800 -1.345 0.000 2.611 238 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 238 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 238 G C -0.624 174.161 174.900 -0.192 0.000 1.305 238 G CA -0.566 44.079 45.100 -0.758 0.000 1.010 238 G HN 0.121 nan 8.290 nan 0.000 0.509 239 F N 0.802 120.796 119.950 0.075 0.000 2.590 239 F HA 0.150 4.677 4.527 -0.000 0.000 0.389 239 F C 2.004 177.965 175.800 0.268 0.000 1.049 239 F CA -0.420 57.673 58.000 0.156 0.000 1.199 239 F CB 0.745 39.849 39.000 0.173 0.000 1.058 239 F HN 0.491 nan 8.300 nan 0.000 0.556 240 R N 4.072 124.306 120.500 -0.443 0.000 2.280 240 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 240 R C 1.210 177.106 176.300 -0.674 0.000 0.935 240 R CA 0.563 56.441 56.100 -0.369 0.000 1.033 240 R CB -0.501 29.702 30.300 -0.161 0.000 0.964 240 R HN 0.920 nan 8.270 nan 0.000 0.489 241 G N 0.848 108.764 108.800 -1.474 0.000 2.341 241 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.292 241 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.292 241 G C 0.885 175.627 174.900 -0.263 0.000 1.021 241 G CA 0.552 45.133 45.100 -0.866 0.000 0.905 241 G HN 0.939 nan 8.290 nan 0.000 0.508 242 G N -1.874 106.764 108.800 -0.271 0.000 2.253 242 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 242 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 242 G C 0.634 175.400 174.900 -0.224 0.000 0.998 242 G CA 0.491 45.492 45.100 -0.164 0.000 0.621 242 G HN 1.333 nan 8.290 nan 0.000 0.524 243 L N 1.233 122.270 121.223 -0.310 0.000 2.439 243 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 243 L C 0.503 177.277 176.870 -0.159 0.000 1.179 243 L CA -0.505 54.149 54.840 -0.311 0.000 0.828 243 L CB 0.495 42.372 42.059 -0.304 0.000 1.106 243 L HN 0.177 nan 8.230 nan 0.000 0.467 244 D N 1.646 121.986 120.400 -0.101 0.000 2.343 244 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 244 D C 0.027 176.293 176.300 -0.055 0.000 1.187 244 D CA -0.010 53.966 54.000 -0.040 0.000 0.875 244 D CB 1.559 42.367 40.800 0.013 0.000 1.136 244 D HN 0.148 nan 8.370 nan 0.000 0.469 245 V N 3.542 123.423 119.914 -0.054 0.000 3.070 245 V HA 0.105 4.225 4.120 -0.000 0.000 0.345 245 V C 1.030 177.069 176.094 -0.093 0.000 1.403 245 V CA 0.816 63.087 62.300 -0.048 0.000 1.155 245 V CB 0.427 32.248 31.823 -0.002 0.000 1.140 245 V HN 0.838 nan 8.190 nan 0.000 0.505 246 T N -4.296 110.163 114.554 -0.158 0.000 3.211 246 T HA 0.117 4.467 4.350 -0.000 0.000 0.261 246 T C 1.041 175.428 174.700 -0.521 0.000 0.880 246 T CA 0.101 61.986 62.100 -0.359 0.000 0.903 246 T CB 0.139 68.719 68.868 -0.479 0.000 1.264 246 T HN 0.449 nan 8.240 nan 0.000 0.532 247 H N 1.018 120.083 119.070 -0.008 0.000 2.784 247 H HA 0.562 5.118 4.556 -0.000 0.000 0.273 247 H C 1.593 176.918 175.328 -0.005 0.000 1.112 247 H CA 0.122 56.167 56.048 -0.006 0.000 1.162 247 H CB 0.745 30.504 29.762 -0.005 0.000 1.586 247 H HN 0.515 nan 8.280 nan 0.000 0.548 248 G N 1.260 110.092 108.800 0.053 0.000 2.147 248 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 248 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 248 G C 0.965 175.888 174.900 0.039 0.000 1.005 248 G CA 0.295 45.415 45.100 0.033 0.000 0.713 248 G HN 0.396 nan 8.290 nan 0.000 0.515 249 Q N -0.358 119.472 119.800 0.050 0.000 2.360 249 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 249 Q C 1.756 177.787 176.000 0.050 0.000 0.915 249 Q CA 1.342 57.174 55.803 0.047 0.000 0.943 249 Q CB 0.640 29.409 28.738 0.051 0.000 1.064 249 Q HN 0.964 nan 8.270 nan 0.000 0.511 250 T N -2.899 111.680 114.554 0.041 0.000 3.415 250 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 250 T C 0.442 175.156 174.700 0.023 0.000 1.007 250 T CA 0.139 62.273 62.100 0.057 0.000 0.958 250 T CB 0.427 69.332 68.868 0.062 0.000 1.171 250 T HN 0.324 nan 8.240 nan 0.000 0.500 251 G N 1.122 109.936 108.800 0.024 0.000 2.592 251 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.684 251 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.684 251 G C 0.333 175.228 174.900 -0.008 0.000 1.291 251 G CA 0.200 45.311 45.100 0.018 0.000 0.891 251 G HN 1.032 nan 8.290 nan 0.000 0.544 252 T N -2.760 111.786 114.554 -0.013 0.000 2.971 252 T HA 0.513 4.863 4.350 -0.000 0.000 0.252 252 T C 0.528 175.195 174.700 -0.054 0.000 1.022 252 T CA 1.304 63.387 62.100 -0.029 0.000 0.980 252 T CB 0.365 69.224 68.868 -0.016 0.000 1.044 252 T HN 0.851 nan 8.240 nan 0.000 0.501 253 E N 0.454 120.621 120.200 -0.056 0.000 2.416 253 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 253 E C -1.117 175.433 176.600 -0.085 0.000 0.935 253 E CA -1.052 55.298 56.400 -0.084 0.000 0.784 253 E CB 2.277 31.939 29.700 -0.064 0.000 1.301 253 E HN 0.099 nan 8.360 nan 0.000 0.454 254 S N 0.093 115.722 115.700 -0.117 0.000 2.688 254 S HA 0.548 5.018 4.470 -0.000 0.000 0.275 254 S C -1.670 172.897 174.600 -0.055 0.000 1.175 254 S CA -0.637 57.519 58.200 -0.072 0.000 0.818 254 S CB 1.605 64.737 63.200 -0.113 0.000 1.157 254 S HN 0.271 nan 8.310 nan 0.000 0.482 255 V N 2.821 122.755 119.914 0.033 0.000 2.513 255 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 255 V C -0.999 175.263 176.094 0.280 0.000 1.035 255 V CA -0.434 61.907 62.300 0.069 0.000 0.889 255 V CB 1.052 32.838 31.823 -0.061 0.000 0.988 255 V HN 0.813 nan 8.190 nan 0.000 0.440 256 Y N 4.877 125.230 120.300 0.088 0.000 2.552 256 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 256 Y C -0.515 175.472 175.900 0.146 0.000 1.094 256 Y CA -0.941 57.245 58.100 0.143 0.000 1.028 256 Y CB 1.800 40.294 38.460 0.055 0.000 1.321 256 Y HN 1.003 nan 8.280 nan 0.000 0.456 257 C N 2.225 121.227 119.300 -0.495 0.000 3.321 257 C HA 0.685 5.145 4.460 -0.000 0.000 0.329 257 C C -1.747 172.908 174.990 -0.558 0.000 1.394 257 C CA -1.166 57.609 59.018 -0.404 0.000 1.291 257 C CB 1.378 29.047 27.740 -0.119 0.000 1.606 257 C HN 1.013 nan 8.230 nan 0.000 0.463 258 N N 0.162 118.717 118.700 -0.241 0.000 2.400 258 N HA 0.669 5.409 4.740 -0.000 0.000 0.288 258 N C -0.389 175.160 175.510 0.066 0.000 1.024 258 N CA -0.443 52.543 53.050 -0.106 0.000 0.894 258 N CB 1.150 39.619 38.487 -0.029 0.000 1.173 258 N HN 0.655 nan 8.380 nan 0.000 0.487 259 F N 2.271 122.158 119.950 -0.105 0.000 2.453 259 F HA 0.431 4.958 4.527 -0.000 0.000 0.239 259 F C 1.532 177.299 175.800 -0.055 0.000 1.013 259 F CA 0.680 58.631 58.000 -0.082 0.000 1.025 259 F CB -0.028 38.923 39.000 -0.081 0.000 1.214 259 F HN 0.326 nan 8.300 nan 0.000 0.681 260 R N 0.076 120.350 120.500 -0.377 0.000 1.906 260 R HA 0.189 4.529 4.340 -0.000 0.000 0.186 260 R C 0.257 176.462 176.300 -0.158 0.000 1.615 260 R CA 0.678 56.532 56.100 -0.409 0.000 1.265 260 R CB -0.703 29.311 30.300 -0.477 0.000 0.976 260 R HN 0.243 nan 8.270 nan 0.000 0.487 261 N N 0.605 119.252 118.700 -0.088 0.000 2.535 261 N HA 0.136 4.876 4.740 -0.000 0.000 0.294 261 N C -1.299 174.202 175.510 -0.014 0.000 1.408 261 N CA -0.055 52.967 53.050 -0.046 0.000 0.927 261 N CB 0.836 39.295 38.487 -0.047 0.000 1.276 261 N HN -0.081 nan 8.380 nan 0.000 0.505 262 K N 0.404 120.821 120.400 0.027 0.000 2.221 262 K HA 0.404 4.724 4.320 -0.000 0.000 0.243 262 K C -0.531 176.081 176.600 0.020 0.000 0.968 262 K CA -0.505 55.821 56.287 0.065 0.000 0.846 262 K CB 1.465 34.124 32.500 0.265 0.000 1.141 262 K HN 0.067 nan 8.250 nan 0.000 0.434 263 E N 1.700 121.868 120.200 -0.054 0.000 2.171 263 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 263 E C -0.666 175.878 176.600 -0.094 0.000 0.916 263 E CA -0.548 55.809 56.400 -0.071 0.000 0.774 263 E CB 1.831 31.595 29.700 0.107 0.000 1.128 263 E HN 0.324 nan 8.360 nan 0.000 0.403 264 I N 3.219 123.667 120.570 -0.203 0.000 2.439 264 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 264 I C -0.739 175.251 176.117 -0.211 0.000 1.021 264 I CA -0.784 60.358 61.300 -0.264 0.000 1.091 264 I CB 1.367 39.151 38.000 -0.360 0.000 1.242 264 I HN 0.357 nan 8.210 nan 0.000 0.439 265 M N 7.269 126.825 119.600 -0.073 0.000 2.238 265 M HA 0.550 5.030 4.480 -0.000 0.000 0.350 265 M C -1.575 174.483 176.300 -0.404 0.000 1.138 265 M CA 0.000 55.276 55.300 -0.040 0.000 1.040 265 M CB 0.808 33.389 32.600 -0.032 0.000 1.639 265 M HN 0.242 nan 8.290 nan 0.000 0.451 266 F N 3.173 123.078 119.950 -0.074 0.000 2.450 266 F HA 0.398 4.925 4.527 -0.000 0.000 0.332 266 F C -0.139 175.620 175.800 -0.069 0.000 1.093 266 F CA -0.146 57.801 58.000 -0.088 0.000 1.003 266 F CB 1.143 40.149 39.000 0.009 0.000 1.151 266 F HN 0.566 nan 8.300 nan 0.000 0.474 267 H N 1.954 121.178 119.070 0.257 0.000 2.724 267 H HA 0.420 4.976 4.556 -0.000 0.000 0.278 267 H C -0.732 174.754 175.328 0.264 0.000 1.159 267 H CA -0.825 55.331 56.048 0.179 0.000 1.254 267 H CB 0.760 30.616 29.762 0.157 0.000 1.412 267 H HN 0.253 nan 8.280 nan 0.000 0.488 268 V N 3.375 123.485 119.914 0.326 0.000 2.406 268 V HA -0.061 4.059 4.120 -0.000 0.000 0.272 268 V C 1.424 177.715 176.094 0.328 0.000 1.043 268 V CA 0.220 62.706 62.300 0.311 0.000 0.915 268 V CB 1.400 33.325 31.823 0.171 0.000 0.988 268 V HN 0.964 nan 8.190 nan 0.000 0.466 269 S N 3.809 119.755 115.700 0.409 0.000 2.370 269 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 269 S C 1.887 176.683 174.600 0.328 0.000 1.033 269 S CA 1.891 60.330 58.200 0.398 0.000 1.011 269 S CB -0.719 62.773 63.200 0.486 0.000 0.852 269 S HN 0.952 nan 8.310 nan 0.000 0.457 270 T N -0.883 113.872 114.554 0.335 0.000 3.007 270 T HA 0.146 4.496 4.350 -0.000 0.000 0.270 270 T C 1.578 176.382 174.700 0.172 0.000 1.107 270 T CA 0.985 63.235 62.100 0.250 0.000 1.118 270 T CB -0.324 68.701 68.868 0.263 0.000 0.889 270 T HN 0.474 nan 8.240 nan 0.000 0.506 271 K N -0.005 120.492 120.400 0.163 0.000 2.262 271 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 271 K C 0.428 177.091 176.600 0.105 0.000 1.049 271 K CA 0.069 56.417 56.287 0.101 0.000 0.979 271 K CB -0.016 32.526 32.500 0.069 0.000 0.773 271 K HN 0.355 nan 8.250 nan 0.000 0.474 272 L N 1.795 123.105 121.223 0.144 0.000 2.421 272 L HA 0.228 4.568 4.340 -0.000 0.000 0.263 272 L C -2.254 174.697 176.870 0.134 0.000 1.122 272 L CA -2.393 52.526 54.840 0.132 0.000 0.804 272 L CB 0.252 42.408 42.059 0.162 0.000 1.150 272 L HN -0.163 nan 8.230 nan 0.000 0.457 273 P HA -0.099 nan 4.420 nan 0.000 0.264 273 P C -1.357 176.026 177.300 0.137 0.000 1.183 273 P CA 0.236 63.400 63.100 0.108 0.000 0.763 273 P CB 0.117 31.854 31.700 0.062 0.000 0.807 274 Y N 3.028 123.356 120.300 0.047 0.000 2.308 274 Y HA 0.372 4.922 4.550 -0.000 0.000 0.329 274 Y C -0.052 175.870 175.900 0.037 0.000 1.111 274 Y CA 0.260 58.391 58.100 0.052 0.000 1.179 274 Y CB 0.799 39.293 38.460 0.056 0.000 1.201 274 Y HN 0.256 nan 8.280 nan 0.000 0.483 275 T N 5.578 119.846 114.554 -0.477 0.000 2.856 275 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 275 T C -1.049 173.401 174.700 -0.417 0.000 1.008 275 T CA -0.857 61.066 62.100 -0.295 0.000 0.997 275 T CB 1.347 70.100 68.868 -0.191 0.000 0.992 275 T HN 0.576 nan 8.240 nan 0.000 0.454 276 E N 0.453 120.567 120.200 -0.142 0.000 2.197 276 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 276 E C 1.037 177.607 176.600 -0.050 0.000 0.995 276 E CA 0.649 57.014 56.400 -0.058 0.000 0.808 276 E CB 0.676 30.416 29.700 0.066 0.000 1.093 276 E HN 0.904 nan 8.360 nan 0.000 0.394 277 G N 4.126 112.902 108.800 -0.040 0.000 2.345 277 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 277 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 277 G C 0.132 175.008 174.900 -0.040 0.000 1.058 277 G CA 0.018 45.104 45.100 -0.023 0.000 0.632 277 G HN 0.608 nan 8.290 nan 0.000 0.508 278 D N 1.740 122.092 120.400 -0.079 0.000 2.435 278 D HA 0.697 5.337 4.640 -0.000 0.000 0.230 278 D C 1.475 177.723 176.300 -0.087 0.000 1.215 278 D CA 0.873 54.825 54.000 -0.080 0.000 0.947 278 D CB 0.594 41.334 40.800 -0.100 0.000 1.048 278 D HN 0.533 nan 8.370 nan 0.000 0.512 279 A N 3.526 126.327 122.820 -0.032 0.000 1.969 279 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 279 A C 1.884 179.488 177.584 0.033 0.000 1.169 279 A CA 1.075 53.114 52.037 0.005 0.000 0.635 279 A CB -0.244 18.772 19.000 0.027 0.000 0.810 279 A HN 0.641 nan 8.150 nan 0.000 0.445 280 Q N -1.603 118.209 119.800 0.021 0.000 2.291 280 Q HA -0.095 4.244 4.340 -0.000 0.000 0.205 280 Q C -0.197 175.814 176.000 0.018 0.000 0.970 280 Q CA 0.583 56.413 55.803 0.044 0.000 0.876 280 Q CB 0.077 28.824 28.738 0.016 0.000 0.935 280 Q HN 0.492 nan 8.270 nan 0.000 0.455 281 Q N -0.528 119.246 119.800 -0.043 0.000 2.460 281 Q HA -0.204 4.136 4.340 -0.000 0.000 0.311 281 Q C 0.585 176.492 176.000 -0.154 0.000 1.396 281 Q CA 0.424 56.171 55.803 -0.093 0.000 0.838 281 Q CB -1.884 26.848 28.738 -0.010 0.000 1.140 281 Q HN 0.470 nan 8.270 nan 0.000 0.415 282 L N -0.315 120.828 121.223 -0.134 0.000 2.013 282 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 282 L C 2.208 178.959 176.870 -0.198 0.000 1.073 282 L CA 1.911 56.658 54.840 -0.155 0.000 0.753 282 L CB -0.460 41.532 42.059 -0.111 0.000 0.890 282 L HN 0.310 nan 8.230 nan 0.000 0.432 283 Q N 0.125 119.828 119.800 -0.162 0.000 2.308 283 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 283 Q C 2.251 178.150 176.000 -0.169 0.000 0.985 283 Q CA 1.598 57.305 55.803 -0.159 0.000 0.881 283 Q CB -0.276 28.414 28.738 -0.079 0.000 0.917 283 Q HN 0.584 nan 8.270 nan 0.000 0.443 284 R N -0.589 119.805 120.500 -0.177 0.000 2.087 284 R HA 0.088 4.428 4.340 -0.000 0.000 0.213 284 R C 2.168 178.244 176.300 -0.372 0.000 1.137 284 R CA -0.002 55.997 56.100 -0.168 0.000 1.022 284 R CB -0.103 30.141 30.300 -0.094 0.000 0.920 284 R HN -0.087 nan 8.270 nan 0.000 0.451 285 K N 1.846 121.883 120.400 -0.605 0.000 2.160 285 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 285 K C 1.940 178.354 176.600 -0.309 0.000 1.047 285 K CA 1.363 57.245 56.287 -0.675 0.000 0.930 285 K CB -0.162 32.049 32.500 -0.482 0.000 0.720 285 K HN 0.083 nan 8.250 nan 0.000 0.450 286 R N -0.461 119.855 120.500 -0.306 0.000 2.152 286 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 286 R C 1.475 177.589 176.300 -0.310 0.000 1.117 286 R CA 1.642 57.562 56.100 -0.300 0.000 0.981 286 R CB -0.110 29.956 30.300 -0.390 0.000 0.870 286 R HN 0.418 nan 8.270 nan 0.000 0.451 287 H N -0.821 118.146 119.070 -0.171 0.000 2.388 287 H HA 0.127 4.683 4.556 -0.000 0.000 0.304 287 H C 2.055 177.370 175.328 -0.021 0.000 1.049 287 H CA 1.083 56.978 56.048 -0.255 0.000 1.371 287 H CB 0.189 29.625 29.762 -0.544 0.000 1.436 287 H HN 0.059 nan 8.280 nan 0.000 0.544 288 I N 0.559 121.241 120.570 0.187 0.000 2.179 288 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 288 I C 2.632 178.924 176.117 0.291 0.000 1.088 288 I CA 1.400 62.898 61.300 0.330 0.000 1.357 288 I CB -0.342 37.909 38.000 0.419 0.000 1.051 288 I HN 0.336 nan 8.210 nan 0.000 0.409 289 G N 0.288 109.205 108.800 0.194 0.000 2.527 289 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 289 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 289 G C 1.370 176.441 174.900 0.286 0.000 1.117 289 G CA 0.607 45.852 45.100 0.243 0.000 0.759 289 G HN 0.325 nan 8.290 nan 0.000 0.556 290 N N 0.490 119.301 118.700 0.186 0.000 2.280 290 N HA 0.042 4.782 4.740 -0.000 0.000 0.192 290 N C -0.385 175.131 175.510 0.010 0.000 1.109 290 N CA 0.095 53.164 53.050 0.032 0.000 0.855 290 N CB 0.420 38.850 38.487 -0.096 0.000 0.974 290 N HN 0.239 nan 8.380 nan 0.000 0.482 291 D N 0.022 120.531 120.400 0.182 0.000 2.354 291 D HA 0.207 4.846 4.640 -0.000 0.000 0.247 291 D C 1.643 178.062 176.300 0.199 0.000 1.138 291 D CA -0.366 53.733 54.000 0.165 0.000 0.958 291 D CB 1.526 42.457 40.800 0.218 0.000 1.144 291 D HN -0.074 nan 8.370 nan 0.000 0.458 292 I N -0.426 120.216 120.570 0.120 0.000 3.265 292 I HA 0.018 4.188 4.170 -0.000 0.000 0.282 292 I C 0.205 176.339 176.117 0.029 0.000 1.207 292 I CA 0.461 61.818 61.300 0.095 0.000 1.449 292 I CB 0.476 38.359 38.000 -0.194 0.000 1.121 292 I HN -0.039 nan 8.210 nan 0.000 0.442 293 V N 1.184 121.124 119.914 0.043 0.000 2.709 293 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 293 V C -0.445 175.645 176.094 -0.006 0.000 1.062 293 V CA -0.658 61.596 62.300 -0.077 0.000 0.901 293 V CB 1.894 33.627 31.823 -0.150 0.000 1.003 293 V HN 0.199 nan 8.190 nan 0.000 0.425 294 A N 3.614 126.357 122.820 -0.128 0.000 2.423 294 A HA 0.937 5.257 4.320 -0.000 0.000 0.304 294 A C -1.095 176.570 177.584 0.135 0.000 1.104 294 A CA -0.663 51.431 52.037 0.095 0.000 0.757 294 A CB 2.038 21.162 19.000 0.208 0.000 1.313 294 A HN 0.625 nan 8.150 nan 0.000 0.423 295 V N 0.938 120.983 119.914 0.219 0.000 2.472 295 V HA 0.459 4.578 4.120 -0.000 0.000 0.290 295 V C -0.473 175.723 176.094 0.169 0.000 1.037 295 V CA -0.319 62.108 62.300 0.211 0.000 0.908 295 V CB 1.597 33.609 31.823 0.315 0.000 0.985 295 V HN 0.616 nan 8.190 nan 0.000 0.454 296 V N 5.631 125.550 119.914 0.009 0.000 2.350 296 V HA 0.383 4.503 4.120 -0.000 0.000 0.285 296 V C -0.519 175.476 176.094 -0.165 0.000 1.014 296 V CA -0.522 61.668 62.300 -0.183 0.000 0.831 296 V CB 1.208 32.639 31.823 -0.653 0.000 1.000 296 V HN 0.677 nan 8.190 nan 0.000 0.433 297 F N 4.536 124.321 119.950 -0.275 0.000 2.404 297 F HA 0.561 5.088 4.527 -0.000 0.000 0.345 297 F C 0.350 175.854 175.800 -0.494 0.000 1.110 297 F CA 0.057 57.840 58.000 -0.361 0.000 1.130 297 F CB 1.112 39.970 39.000 -0.237 0.000 1.129 297 F HN 0.485 nan 8.300 nan 0.000 0.500 298 Q N 4.997 124.152 119.800 -1.074 0.000 2.365 298 Q HA 0.199 4.539 4.340 -0.000 0.000 0.269 298 Q C -0.396 175.122 176.000 -0.804 0.000 1.061 298 Q CA -0.800 54.515 55.803 -0.814 0.000 0.816 298 Q CB 2.303 30.722 28.738 -0.532 0.000 1.325 298 Q HN 0.647 nan 8.270 nan 0.000 0.446 299 D N 0.776 120.943 120.400 -0.388 0.000 2.354 299 D HA 0.050 4.689 4.640 -0.000 0.000 0.209 299 D C -0.404 175.805 176.300 -0.151 0.000 1.015 299 D CA 0.933 54.859 54.000 -0.123 0.000 0.867 299 D CB 0.885 41.763 40.800 0.130 0.000 0.933 299 D HN 0.479 nan 8.370 nan 0.000 0.520 300 E N -0.662 119.418 120.200 -0.200 0.000 2.412 300 E HA 0.099 4.449 4.350 -0.000 0.000 0.279 300 E C -0.318 176.181 176.600 -0.168 0.000 0.984 300 E CA -0.563 55.748 56.400 -0.148 0.000 0.788 300 E CB 1.379 31.020 29.700 -0.098 0.000 1.277 300 E HN -0.301 nan 8.360 nan 0.000 0.455 301 N N 0.549 119.172 118.700 -0.128 0.000 2.696 301 N HA -0.076 4.664 4.740 -0.000 0.000 0.196 301 N C -0.576 174.874 175.510 -0.099 0.000 1.220 301 N CA 0.760 53.742 53.050 -0.114 0.000 0.940 301 N CB -0.355 38.080 38.487 -0.087 0.000 0.999 301 N HN 0.489 nan 8.380 nan 0.000 0.447 302 T N -0.076 114.415 114.554 -0.105 0.000 2.897 302 T HA -0.015 4.335 4.350 -0.000 0.000 0.304 302 T C -2.330 172.339 174.700 -0.052 0.000 1.051 302 T CA -0.918 61.134 62.100 -0.079 0.000 1.132 302 T CB 0.225 69.040 68.868 -0.089 0.000 1.066 302 T HN 0.176 nan 8.240 nan 0.000 0.518 303 P HA 0.436 nan 4.420 nan 0.000 0.274 303 P C -1.037 176.282 177.300 0.033 0.000 1.231 303 P CA -0.549 62.546 63.100 -0.009 0.000 0.790 303 P CB 0.410 32.090 31.700 -0.033 0.000 0.951 304 F N 2.814 122.689 119.950 -0.126 0.000 2.689 304 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 304 F C -1.794 173.909 175.800 -0.162 0.000 1.209 304 F CA -0.918 56.981 58.000 -0.168 0.000 1.028 304 F CB 1.202 40.075 39.000 -0.212 0.000 1.291 304 F HN 0.210 nan 8.300 nan 0.000 0.500 305 V N 8.405 127.873 119.914 -0.744 0.000 2.715 305 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 305 V C -1.878 173.664 176.094 -0.920 0.000 1.054 305 V CA -2.211 59.768 62.300 -0.535 0.000 0.928 305 V CB 2.296 33.959 31.823 -0.267 0.000 1.007 305 V HN 0.625 nan 8.190 nan 0.000 0.437 306 P HA -0.108 nan 4.420 nan 0.000 0.219 306 P C 0.806 177.959 177.300 -0.244 0.000 1.146 306 P CA 1.251 64.162 63.100 -0.315 0.000 0.808 306 P CB 0.219 32.008 31.700 0.148 0.000 0.779 307 D N -1.062 119.207 120.400 -0.218 0.000 2.393 307 D HA -0.114 4.526 4.640 -0.000 0.000 0.220 307 D C 1.725 177.915 176.300 -0.185 0.000 0.974 307 D CA 0.826 54.734 54.000 -0.154 0.000 0.931 307 D CB -0.651 40.076 40.800 -0.123 0.000 0.889 307 D HN 0.201 nan 8.370 nan 0.000 0.512 308 M N -0.643 118.761 119.600 -0.327 0.000 2.506 308 M HA 0.107 4.587 4.480 -0.000 0.000 0.260 308 M C 0.100 176.311 176.300 -0.147 0.000 1.104 308 M CA 0.639 55.763 55.300 -0.293 0.000 1.112 308 M CB 0.713 33.009 32.600 -0.508 0.000 1.401 308 M HN -0.150 nan 8.290 nan 0.000 0.473 309 I N 0.346 120.872 120.570 -0.074 0.000 2.447 309 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 309 I C -0.456 175.737 176.117 0.127 0.000 1.023 309 I CA -0.875 60.484 61.300 0.098 0.000 1.083 309 I CB 1.832 39.978 38.000 0.243 0.000 1.245 309 I HN -0.137 nan 8.210 nan 0.000 0.434 310 A N 5.061 127.957 122.820 0.127 0.000 2.437 310 A HA 0.551 4.871 4.320 -0.000 0.000 0.303 310 A C -0.025 177.633 177.584 0.124 0.000 1.324 310 A CA 0.033 52.126 52.037 0.093 0.000 0.983 310 A CB 0.207 19.246 19.000 0.065 0.000 1.142 310 A HN 0.611 nan 8.150 nan 0.000 0.541 311 S N 2.086 117.850 115.700 0.107 0.000 2.540 311 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 311 S C 0.292 174.916 174.600 0.041 0.000 1.123 311 S CA -0.770 57.510 58.200 0.133 0.000 0.907 311 S CB 1.064 64.405 63.200 0.235 0.000 1.081 311 S HN 0.552 nan 8.310 nan 0.000 0.476 312 N N 2.005 120.703 118.700 -0.003 0.000 2.457 312 N HA 0.167 4.907 4.740 -0.000 0.000 0.180 312 N C 0.488 175.749 175.510 -0.415 0.000 1.050 312 N CA 1.005 53.891 53.050 -0.274 0.000 0.906 312 N CB -0.262 37.953 38.487 -0.453 0.000 0.968 312 N HN 0.632 nan 8.380 nan 0.000 0.445 313 F N 0.090 120.155 119.950 0.192 0.000 2.557 313 F HA 0.324 4.851 4.527 -0.000 0.000 0.278 313 F C 0.728 176.798 175.800 0.450 0.000 1.051 313 F CA -0.437 57.762 58.000 0.331 0.000 1.357 313 F CB -0.284 38.867 39.000 0.252 0.000 1.104 313 F HN -0.207 nan 8.300 nan 0.000 0.654 314 L N 1.270 122.738 121.223 0.408 0.000 2.559 314 L HA -0.068 4.272 4.340 -0.000 0.000 0.274 314 L C 0.497 177.444 176.870 0.128 0.000 1.205 314 L CA 0.676 55.651 54.840 0.225 0.000 0.907 314 L CB 0.204 42.358 42.059 0.158 0.000 1.153 314 L HN 0.282 nan 8.230 nan 0.000 0.490 315 H N 1.263 120.334 119.070 0.002 0.000 3.583 315 H HA 0.489 5.045 4.556 -0.000 0.000 0.251 315 H C -0.124 175.217 175.328 0.022 0.000 1.060 315 H CA 0.379 56.460 56.048 0.054 0.000 1.159 315 H CB 0.961 30.787 29.762 0.108 0.000 1.496 315 H HN 0.628 nan 8.280 nan 0.000 0.540 316 A N -0.051 122.743 122.820 -0.043 0.000 2.539 316 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 316 A C -1.871 175.594 177.584 -0.199 0.000 1.073 316 A CA -0.537 51.502 52.037 0.003 0.000 0.700 316 A CB 1.382 20.350 19.000 -0.054 0.000 1.296 316 A HN 0.137 nan 8.150 nan 0.000 0.405 317 Y N -0.471 119.943 120.300 0.189 0.000 2.524 317 Y HA 0.565 5.115 4.550 -0.000 0.000 0.347 317 Y C -0.318 175.663 175.900 0.135 0.000 1.005 317 Y CA -0.862 57.314 58.100 0.128 0.000 1.025 317 Y CB 2.547 41.082 38.460 0.125 0.000 1.275 317 Y HN 0.424 nan 8.280 nan 0.000 0.460 318 V N 3.705 123.759 119.914 0.233 0.000 2.378 318 V HA 0.408 4.528 4.120 -0.000 0.000 0.288 318 V C -0.737 175.438 176.094 0.135 0.000 1.016 318 V CA -0.897 61.530 62.300 0.212 0.000 0.840 318 V CB 1.418 33.363 31.823 0.202 0.000 0.994 318 V HN 0.547 nan 8.190 nan 0.000 0.431 319 V N 6.168 126.136 119.914 0.091 0.000 2.364 319 V HA 0.420 4.539 4.120 -0.000 0.000 0.272 319 V C -0.005 176.087 176.094 -0.003 0.000 1.036 319 V CA -0.457 61.822 62.300 -0.035 0.000 0.880 319 V CB 1.520 33.296 31.823 -0.079 0.000 0.991 319 V HN 0.585 nan 8.190 nan 0.000 0.460 320 V N 5.206 125.074 119.914 -0.077 0.000 2.417 320 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 320 V C -0.148 175.754 176.094 -0.320 0.000 1.024 320 V CA -0.460 61.805 62.300 -0.058 0.000 0.861 320 V CB 1.659 33.482 31.823 0.001 0.000 0.985 320 V HN 0.890 nan 8.190 nan 0.000 0.436 321 Q N 3.008 122.692 119.800 -0.193 0.000 2.321 321 Q HA 0.680 5.020 4.340 -0.000 0.000 0.270 321 Q C -0.759 175.100 176.000 -0.236 0.000 1.032 321 Q CA -0.673 54.919 55.803 -0.351 0.000 0.784 321 Q CB 2.195 30.777 28.738 -0.260 0.000 1.264 321 Q HN 0.873 nan 8.270 nan 0.000 0.448 322 A N 2.833 125.441 122.820 -0.353 0.000 2.302 322 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 322 A C 0.086 177.523 177.584 -0.245 0.000 1.235 322 A CA 0.230 52.076 52.037 -0.317 0.000 0.876 322 A CB 0.416 19.368 19.000 -0.080 0.000 1.133 322 A HN 0.861 nan 8.150 nan 0.000 0.533 331 L N 1.831 122.840 121.223 -0.356 0.000 2.353 331 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 331 L C -1.295 175.394 176.870 -0.301 0.000 1.003 331 L CA -0.431 54.259 54.840 -0.249 0.000 0.862 331 L CB 0.469 42.426 42.059 -0.169 0.000 1.221 331 L HN 0.244 nan 8.230 nan 0.000 0.430 332 Y N 3.794 123.996 120.300 -0.162 0.000 2.465 332 Y HA 0.274 4.824 4.550 -0.000 0.000 0.331 332 Y C 0.490 176.270 175.900 -0.199 0.000 1.102 332 Y CA 0.119 58.114 58.100 -0.175 0.000 1.358 332 Y CB 0.613 38.950 38.460 -0.205 0.000 1.213 332 Y HN 0.409 nan 8.280 nan 0.000 0.525 333 K N 3.290 123.680 120.400 -0.017 0.000 2.213 333 K HA 0.553 4.873 4.320 -0.000 0.000 0.270 333 K C -1.184 175.421 176.600 0.007 0.000 1.002 333 K CA -0.672 55.582 56.287 -0.056 0.000 0.868 333 K CB 1.575 34.019 32.500 -0.093 0.000 1.093 333 K HN 0.324 nan 8.250 nan 0.000 0.454 334 V N 2.371 122.308 119.914 0.039 0.000 2.495 334 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 334 V C -0.384 175.780 176.094 0.118 0.000 1.031 334 V CA -0.607 61.775 62.300 0.136 0.000 0.871 334 V CB 1.767 33.769 31.823 0.297 0.000 0.988 334 V HN 0.800 nan 8.190 nan 0.000 0.432 335 S N 2.850 118.624 115.700 0.123 0.000 2.671 335 S HA 0.850 5.320 4.470 -0.000 0.000 0.299 335 S C -0.865 173.838 174.600 0.171 0.000 1.116 335 S CA -0.787 57.485 58.200 0.120 0.000 0.912 335 S CB 2.346 65.594 63.200 0.081 0.000 1.130 335 S HN 0.428 nan 8.310 nan 0.000 0.501 336 V N 1.889 121.906 119.914 0.173 0.000 2.623 336 V HA 0.655 4.775 4.120 -0.000 0.000 0.304 336 V C -0.836 175.398 176.094 0.233 0.000 1.054 336 V CA -0.580 61.852 62.300 0.220 0.000 0.882 336 V CB 1.893 33.805 31.823 0.148 0.000 1.002 336 V HN 1.086 nan 8.190 nan 0.000 0.424 337 T N 1.927 116.670 114.554 0.316 0.000 2.886 337 T HA 0.937 5.287 4.350 -0.000 0.000 0.292 337 T C -0.392 174.556 174.700 0.414 0.000 1.012 337 T CA -0.547 61.746 62.100 0.322 0.000 0.982 337 T CB 2.168 71.216 68.868 0.300 0.000 1.018 337 T HN 1.093 nan 8.240 nan 0.000 0.451 338 A N 2.483 125.504 122.820 0.335 0.000 2.569 338 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 338 A C -0.305 177.422 177.584 0.238 0.000 1.136 338 A CA -1.257 50.974 52.037 0.323 0.000 0.710 338 A CB 1.308 20.521 19.000 0.356 0.000 1.303 338 A HN 0.795 nan 8.150 nan 0.000 0.413 339 R N 0.154 120.775 120.500 0.202 0.000 2.707 339 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 339 R C -0.178 176.211 176.300 0.147 0.000 1.083 339 R CA -0.347 55.836 56.100 0.137 0.000 1.182 339 R CB 0.293 30.643 30.300 0.083 0.000 1.084 339 R HN 0.728 nan 8.270 nan 0.000 0.528 340 D N 1.050 121.515 120.400 0.109 0.000 2.133 340 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 340 D C 1.155 177.529 176.300 0.124 0.000 0.997 340 D CA 1.383 55.446 54.000 0.105 0.000 0.840 340 D CB -0.258 40.587 40.800 0.074 0.000 0.947 340 D HN 0.498 nan 8.370 nan 0.000 0.452 341 D N -0.128 120.351 120.400 0.132 0.000 2.254 341 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 341 D C 0.483 176.888 176.300 0.175 0.000 0.998 341 D CA 0.457 54.547 54.000 0.151 0.000 0.885 341 D CB 0.134 41.055 40.800 0.202 0.000 0.915 341 D HN 0.135 nan 8.370 nan 0.000 0.460 342 V N 1.177 121.212 119.914 0.200 0.000 2.347 342 V HA 0.397 4.517 4.120 -0.000 0.000 0.280 342 V C -2.430 173.806 176.094 0.237 0.000 1.021 342 V CA -1.708 60.721 62.300 0.214 0.000 0.847 342 V CB 1.689 33.647 31.823 0.225 0.000 0.990 342 V HN -0.129 nan 8.190 nan 0.000 0.444 343 P HA 0.151 nan 4.420 nan 0.000 0.272 343 P C -0.239 177.254 177.300 0.322 0.000 1.240 343 P CA -0.302 62.946 63.100 0.247 0.000 0.791 343 P CB 0.444 32.271 31.700 0.211 0.000 0.978 344 F N 2.340 122.389 119.950 0.166 0.000 2.628 344 F HA 0.190 4.717 4.527 -0.000 0.000 0.362 344 F C 0.046 175.970 175.800 0.207 0.000 1.148 344 F CA 0.472 58.536 58.000 0.106 0.000 1.352 344 F CB -0.060 38.959 39.000 0.032 0.000 1.081 344 F HN 0.343 nan 8.300 nan 0.000 0.605 345 F N 1.873 121.130 119.950 -1.155 0.000 2.894 345 F HA 0.842 5.369 4.527 -0.000 0.000 0.332 345 F C 0.297 175.557 175.800 -0.901 0.000 1.192 345 F CA -0.983 56.565 58.000 -0.754 0.000 0.980 345 F CB 0.046 38.852 39.000 -0.322 0.000 1.448 345 F HN 0.928 nan 8.300 nan 0.000 0.514 346 G N 0.345 109.107 108.800 -0.063 0.000 2.774 346 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.279 346 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.279 346 G C -3.101 171.691 174.900 -0.180 0.000 1.372 346 G CA -0.573 44.478 45.100 -0.082 0.000 0.913 346 G HN 0.668 nan 8.290 nan 0.000 0.562 347 P HA 0.294 nan 4.420 nan 0.000 0.276 347 P C -2.046 175.339 177.300 0.143 0.000 1.230 347 P CA -1.005 62.076 63.100 -0.032 0.000 0.776 347 P CB 0.298 31.935 31.700 -0.106 0.000 0.888 348 P HA -0.068 nan 4.420 nan 0.000 0.263 348 P C -0.122 177.468 177.300 0.483 0.000 1.168 348 P CA 0.743 64.078 63.100 0.391 0.000 0.759 348 P CB 0.384 32.241 31.700 0.263 0.000 0.782 349 L N 5.166 126.642 121.223 0.420 0.000 2.395 349 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 349 L C -1.493 175.463 176.870 0.144 0.000 1.133 349 L CA -1.808 53.246 54.840 0.356 0.000 0.812 349 L CB -0.192 42.017 42.059 0.250 0.000 1.125 349 L HN 0.303 nan 8.230 nan 0.000 0.452 350 P HA 0.128 nan 4.420 nan 0.000 0.275 350 P C -0.352 176.889 177.300 -0.098 0.000 1.266 350 P CA -0.422 62.623 63.100 -0.092 0.000 0.793 350 P CB 0.855 32.396 31.700 -0.265 0.000 1.074 351 D N -0.575 119.774 120.400 -0.085 0.000 2.290 351 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 351 D C -0.706 175.532 176.300 -0.102 0.000 0.967 351 D CA 0.552 54.508 54.000 -0.074 0.000 0.893 351 D CB -1.536 39.236 40.800 -0.047 0.000 1.037 351 D HN 0.224 nan 8.370 nan 0.000 0.477 352 P HA -0.228 nan 4.420 nan 0.000 0.222 352 P C 0.535 177.724 177.300 -0.185 0.000 1.155 352 P CA 2.403 65.421 63.100 -0.136 0.000 0.890 352 P CB -0.268 31.340 31.700 -0.152 0.000 0.790 353 A N -2.767 119.902 122.820 -0.251 0.000 2.905 353 A HA -0.064 4.256 4.320 -0.000 0.000 0.260 353 A C 0.490 177.835 177.584 -0.399 0.000 1.398 353 A CA 0.886 52.745 52.037 -0.298 0.000 0.840 353 A CB -2.341 16.568 19.000 -0.153 0.000 1.059 353 A HN 0.379 nan 8.150 nan 0.000 0.647 354 V N -4.725 114.855 119.914 -0.556 0.000 3.078 354 V HA 1.001 5.121 4.120 -0.000 0.000 0.311 354 V C -0.415 175.205 176.094 -0.790 0.000 1.138 354 V CA -1.395 60.607 62.300 -0.497 0.000 1.007 354 V CB 2.035 33.689 31.823 -0.281 0.000 1.045 354 V HN 0.759 nan 8.190 nan 0.000 0.432 355 F N 0.248 119.936 119.950 -0.436 0.000 2.576 355 F HA 0.837 5.364 4.527 -0.000 0.000 0.313 355 F C 0.272 175.864 175.800 -0.346 0.000 1.078 355 F CA -0.704 57.012 58.000 -0.474 0.000 0.921 355 F CB 2.277 40.726 39.000 -0.918 0.000 1.232 355 F HN 0.527 nan 8.300 nan 0.000 0.459 356 R N 1.103 121.623 120.500 0.033 0.000 2.553 356 R HA 0.320 4.660 4.340 -0.000 0.000 0.263 356 R C -0.258 176.153 176.300 0.184 0.000 1.066 356 R CA -0.828 55.314 56.100 0.069 0.000 1.135 356 R CB 0.834 31.162 30.300 0.047 0.000 1.148 356 R HN 0.551 nan 8.270 nan 0.000 0.558 357 K N 0.862 121.395 120.400 0.223 0.000 2.350 357 K HA 0.342 4.662 4.320 -0.000 0.000 0.279 357 K C -0.445 176.313 176.600 0.263 0.000 1.027 357 K CA 0.687 57.099 56.287 0.209 0.000 0.969 357 K CB 0.644 33.262 32.500 0.197 0.000 0.954 357 K HN 0.798 nan 8.250 nan 0.000 0.474 358 G N 3.608 112.664 108.800 0.428 0.000 2.356 358 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.288 358 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.288 358 G C -2.556 172.585 174.900 0.402 0.000 1.302 358 G CA -0.677 44.652 45.100 0.382 0.000 0.887 358 G HN 0.370 nan 8.290 nan 0.000 0.521 359 P HA -0.061 nan 4.420 nan 0.000 0.215 359 P C 1.278 178.690 177.300 0.188 0.000 1.157 359 P CA 1.757 64.952 63.100 0.159 0.000 0.868 359 P CB 0.162 31.932 31.700 0.117 0.000 0.788 360 E N -0.863 119.476 120.200 0.232 0.000 2.097 360 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 360 E C 1.862 178.650 176.600 0.313 0.000 1.000 360 E CA 1.067 57.624 56.400 0.262 0.000 0.804 360 E CB -0.941 28.928 29.700 0.282 0.000 0.740 360 E HN 0.176 nan 8.360 nan 0.000 0.454 361 F N 1.516 121.557 119.950 0.151 0.000 2.146 361 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 361 F C 2.345 178.211 175.800 0.109 0.000 1.096 361 F CA 1.704 59.695 58.000 -0.016 0.000 1.275 361 F CB -0.623 38.410 39.000 0.055 0.000 1.008 361 F HN -0.010 nan 8.300 nan 0.000 0.480 362 Q N 0.369 120.205 119.800 0.060 0.000 2.096 362 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 362 Q C 2.183 178.038 176.000 -0.241 0.000 0.982 362 Q CA 2.346 57.930 55.803 -0.365 0.000 0.850 362 Q CB -0.419 28.048 28.738 -0.451 0.000 0.901 362 Q HN 0.567 nan 8.270 nan 0.000 0.422 363 E N -0.634 119.554 120.200 -0.019 0.000 2.072 363 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 363 E C 1.572 178.198 176.600 0.044 0.000 0.985 363 E CA 1.195 57.642 56.400 0.079 0.000 0.801 363 E CB -0.403 29.398 29.700 0.170 0.000 0.750 363 E HN 0.501 nan 8.360 nan 0.000 0.452 364 F N 0.570 120.476 119.950 -0.074 0.000 2.051 364 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 364 F C 1.928 177.628 175.800 -0.168 0.000 1.122 364 F CA 1.443 59.395 58.000 -0.079 0.000 1.201 364 F CB -0.653 38.267 39.000 -0.134 0.000 0.978 364 F HN 0.180 nan 8.300 nan 0.000 0.472 365 L N 0.507 121.752 121.223 0.037 0.000 1.990 365 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 365 L C 2.285 178.981 176.870 -0.291 0.000 1.072 365 L CA 1.901 56.670 54.840 -0.120 0.000 0.755 365 L CB -1.032 40.782 42.059 -0.407 0.000 0.889 365 L HN 0.272 nan 8.230 nan 0.000 0.432 366 L N -1.248 119.714 121.223 -0.435 0.000 2.046 366 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 366 L C 2.535 179.057 176.870 -0.579 0.000 1.077 366 L CA 1.839 56.295 54.840 -0.641 0.000 0.747 366 L CB -1.316 40.049 42.059 -1.156 0.000 0.896 366 L HN 0.512 nan 8.230 nan 0.000 0.432 367 T N -2.447 111.868 114.554 -0.398 0.000 2.821 367 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 367 T C 1.868 176.426 174.700 -0.237 0.000 1.046 367 T CA 1.246 63.235 62.100 -0.185 0.000 1.139 367 T CB -0.142 68.709 68.868 -0.027 0.000 0.871 367 T HN 0.024 nan 8.240 nan 0.000 0.454 368 K N 1.271 121.472 120.400 -0.333 0.000 2.009 368 K HA 0.072 4.392 4.320 -0.000 0.000 0.210 368 K C 2.261 178.746 176.600 -0.192 0.000 1.049 368 K CA 1.344 57.493 56.287 -0.230 0.000 0.929 368 K CB -0.862 31.465 32.500 -0.289 0.000 0.714 368 K HN 0.460 nan 8.250 nan 0.000 0.440 369 L N 0.072 121.071 121.223 -0.374 0.000 2.012 369 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 369 L C 2.421 178.943 176.870 -0.580 0.000 1.073 369 L CA 1.435 55.862 54.840 -0.688 0.000 0.748 369 L CB -0.474 40.874 42.059 -1.184 0.000 0.891 369 L HN 0.205 nan 8.230 nan 0.000 0.431 370 I N -0.078 120.240 120.570 -0.420 0.000 2.142 370 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 370 I C 2.254 178.290 176.117 -0.136 0.000 1.078 370 I CA 1.205 62.266 61.300 -0.399 0.000 1.343 370 I CB -0.407 37.252 38.000 -0.567 0.000 1.046 370 I HN 0.325 nan 8.210 nan 0.000 0.405 371 N N 1.113 119.779 118.700 -0.057 0.000 2.192 371 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 371 N C 1.768 177.161 175.510 -0.195 0.000 1.013 371 N CA 1.588 54.668 53.050 0.049 0.000 0.863 371 N CB -0.444 38.090 38.487 0.078 0.000 0.990 371 N HN 0.411 nan 8.380 nan 0.000 0.430 372 A N 0.891 123.348 122.820 -0.606 0.000 1.898 372 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 372 A C 2.175 179.414 177.584 -0.576 0.000 1.181 372 A CA 1.469 52.743 52.037 -1.272 0.000 0.620 372 A CB -0.571 17.663 19.000 -1.276 0.000 0.819 372 A HN 0.384 nan 8.150 nan 0.000 0.442 373 E N -1.413 118.597 120.200 -0.317 0.000 2.085 373 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 373 E C 1.730 178.272 176.600 -0.097 0.000 0.994 373 E CA 1.489 57.776 56.400 -0.189 0.000 0.801 373 E CB -0.257 29.455 29.700 0.021 0.000 0.743 373 E HN 0.712 nan 8.360 nan 0.000 0.453 374 Y N 0.059 120.390 120.300 0.051 0.000 2.242 374 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 374 Y C 2.282 178.223 175.900 0.068 0.000 1.137 374 Y CA 1.162 59.335 58.100 0.122 0.000 1.181 374 Y CB -0.556 37.944 38.460 0.066 0.000 0.989 374 Y HN 0.159 nan 8.280 nan 0.000 0.527 375 A N -1.090 121.789 122.820 0.099 0.000 1.933 375 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 375 A C 2.286 179.905 177.584 0.060 0.000 1.175 375 A CA 1.699 53.787 52.037 0.085 0.000 0.628 375 A CB -1.396 17.639 19.000 0.058 0.000 0.814 375 A HN 0.566 nan 8.150 nan 0.000 0.444 376 C N -2.131 117.127 119.300 -0.070 0.000 2.422 376 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 376 C C 2.322 177.265 174.990 -0.079 0.000 1.305 376 C CA 0.625 59.584 59.018 -0.098 0.000 1.757 376 C CB -1.784 25.811 27.740 -0.243 0.000 1.962 376 C HN 0.695 nan 8.230 nan 0.000 0.499 377 Y N 1.793 122.037 120.300 -0.094 0.000 2.569 377 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 377 Y C 2.285 178.253 175.900 0.115 0.000 1.144 377 Y CA 1.116 59.183 58.100 -0.055 0.000 1.321 377 Y CB -0.383 38.012 38.460 -0.109 0.000 0.982 377 Y HN 0.411 nan 8.280 nan 0.000 0.558 378 K N -0.215 120.325 120.400 0.232 0.000 2.418 378 K HA 0.222 4.541 4.320 -0.000 0.000 0.195 378 K C 1.052 177.755 176.600 0.171 0.000 1.035 378 K CA 0.509 56.910 56.287 0.189 0.000 1.003 378 K CB -0.107 32.487 32.500 0.158 0.000 0.793 378 K HN 0.125 nan 8.250 nan 0.000 0.494 379 A N 2.072 125.002 122.820 0.182 0.000 2.429 379 A HA -0.013 4.307 4.320 -0.000 0.000 0.242 379 A C 1.141 178.783 177.584 0.096 0.000 1.088 379 A CA -0.112 52.009 52.037 0.140 0.000 0.784 379 A CB 0.383 19.460 19.000 0.128 0.000 1.038 379 A HN 0.145 nan 8.150 nan 0.000 0.501 380 E N 0.212 120.439 120.200 0.045 0.000 2.208 380 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 380 E C 1.814 178.369 176.600 -0.075 0.000 0.988 380 E CA 1.218 57.624 56.400 0.011 0.000 0.828 380 E CB -0.070 29.641 29.700 0.017 0.000 0.763 380 E HN 0.770 nan 8.360 nan 0.000 0.478 381 K N 0.538 120.807 120.400 -0.218 0.000 2.103 381 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 381 K C 1.451 177.770 176.600 -0.468 0.000 1.048 381 K CA 1.399 57.428 56.287 -0.431 0.000 0.930 381 K CB -0.110 31.967 32.500 -0.704 0.000 0.716 381 K HN -0.006 nan 8.250 nan 0.000 0.444 382 F N 0.054 119.999 119.950 -0.009 0.000 2.714 382 F HA 0.353 4.880 4.527 -0.000 0.000 0.294 382 F C 2.223 178.084 175.800 0.102 0.000 1.120 382 F CA 0.127 58.165 58.000 0.063 0.000 1.398 382 F CB -0.313 38.736 39.000 0.081 0.000 1.120 382 F HN 0.062 nan 8.300 nan 0.000 0.589 383 A N 0.655 123.596 122.820 0.202 0.000 1.851 383 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 383 A C 2.296 179.957 177.584 0.129 0.000 1.195 383 A CA 1.711 53.845 52.037 0.162 0.000 0.622 383 A CB -0.528 18.541 19.000 0.114 0.000 0.831 383 A HN 0.054 nan 8.150 nan 0.000 0.444 384 K N -0.240 120.216 120.400 0.094 0.000 2.103 384 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 384 K C 1.874 178.532 176.600 0.096 0.000 1.048 384 K CA 1.018 57.353 56.287 0.079 0.000 0.930 384 K CB -0.874 31.657 32.500 0.052 0.000 0.716 384 K HN 0.547 nan 8.250 nan 0.000 0.444 385 L N 0.711 122.008 121.223 0.124 0.000 2.017 385 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 385 L C 2.287 179.238 176.870 0.136 0.000 1.073 385 L CA 1.540 56.464 54.840 0.140 0.000 0.745 385 L CB -0.226 41.953 42.059 0.201 0.000 0.894 385 L HN 0.336 nan 8.230 nan 0.000 0.432 386 E N -0.346 119.951 120.200 0.161 0.000 2.070 386 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 386 E C 1.971 178.634 176.600 0.104 0.000 1.004 386 E CA 1.859 58.332 56.400 0.122 0.000 0.805 386 E CB 0.059 29.834 29.700 0.125 0.000 0.744 386 E HN 0.391 nan 8.360 nan 0.000 0.451 387 E N 0.371 120.631 120.200 0.100 0.000 2.150 387 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 387 E C 1.982 178.631 176.600 0.081 0.000 0.985 387 E CA 0.914 57.367 56.400 0.087 0.000 0.814 387 E CB 0.023 29.770 29.700 0.078 0.000 0.752 387 E HN 0.017 nan 8.360 nan 0.000 0.466 388 R N -1.029 119.517 120.500 0.076 0.000 2.090 388 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 388 R C 2.021 178.353 176.300 0.054 0.000 1.110 388 R CA 1.739 57.877 56.100 0.063 0.000 0.973 388 R CB -0.155 30.181 30.300 0.061 0.000 0.869 388 R HN 0.143 nan 8.270 nan 0.000 0.440 389 T N -0.038 114.549 114.554 0.055 0.000 2.770 389 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 389 T C 1.665 176.357 174.700 -0.014 0.000 1.039 389 T CA 1.305 63.417 62.100 0.020 0.000 1.142 389 T CB -0.191 68.698 68.868 0.035 0.000 0.868 389 T HN 0.271 nan 8.240 nan 0.000 0.435 390 R N 1.179 121.705 120.500 0.043 0.000 2.096 390 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 390 R C 2.552 178.936 176.300 0.140 0.000 1.139 390 R CA 1.676 57.825 56.100 0.082 0.000 0.952 390 R CB -0.564 29.837 30.300 0.169 0.000 0.854 390 R HN 0.355 nan 8.270 nan 0.000 0.436 391 A N 0.688 123.571 122.820 0.105 0.000 1.865 391 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 391 A C 2.423 180.047 177.584 0.066 0.000 1.191 391 A CA 2.008 54.102 52.037 0.096 0.000 0.623 391 A CB -1.082 17.963 19.000 0.076 0.000 0.826 391 A HN 0.588 nan 8.150 nan 0.000 0.444 392 A N -0.764 122.080 122.820 0.040 0.000 1.972 392 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 392 A C 2.182 179.766 177.584 0.001 0.000 1.169 392 A CA 1.431 53.476 52.037 0.013 0.000 0.635 392 A CB -0.482 18.522 19.000 0.008 0.000 0.810 392 A HN 0.483 nan 8.150 nan 0.000 0.446 393 L N -1.366 119.875 121.223 0.028 0.000 2.068 393 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 393 L C 2.526 179.423 176.870 0.045 0.000 1.076 393 L CA 1.056 55.935 54.840 0.065 0.000 0.753 393 L CB -0.508 41.579 42.059 0.047 0.000 0.910 393 L HN 0.459 nan 8.230 nan 0.000 0.439 394 L N 0.343 121.604 121.223 0.063 0.000 2.079 394 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 394 L C 2.438 179.165 176.870 -0.240 0.000 1.081 394 L CA 1.844 56.528 54.840 -0.260 0.000 0.752 394 L CB -0.411 41.580 42.059 -0.113 0.000 0.896 394 L HN 0.263 nan 8.230 nan 0.000 0.433 395 E N -1.614 118.453 120.200 -0.223 0.000 2.072 395 E HA -0.214 4.135 4.350 -0.000 0.000 0.191 395 E C 2.024 178.469 176.600 -0.258 0.000 0.985 395 E CA 1.468 57.593 56.400 -0.459 0.000 0.801 395 E CB -0.096 29.423 29.700 -0.303 0.000 0.750 395 E HN 0.496 nan 8.360 nan 0.000 0.452 396 T N 0.762 115.236 114.554 -0.134 0.000 2.788 396 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 396 T C 1.690 176.350 174.700 -0.068 0.000 1.044 396 T CA 1.064 63.118 62.100 -0.077 0.000 1.139 396 T CB -0.189 68.656 68.868 -0.037 0.000 0.867 396 T HN 0.107 nan 8.240 nan 0.000 0.454 397 L N 0.228 121.392 121.223 -0.098 0.000 1.961 397 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 397 L C 2.080 178.917 176.870 -0.054 0.000 1.072 397 L CA 1.943 56.724 54.840 -0.098 0.000 0.749 397 L CB -1.109 40.797 42.059 -0.255 0.000 0.889 397 L HN 0.351 nan 8.230 nan 0.000 0.432 398 Y N 0.649 120.811 120.300 -0.230 0.000 2.062 398 Y HA -0.416 4.134 4.550 -0.000 0.000 0.276 398 Y C 2.526 178.297 175.900 -0.215 0.000 1.189 398 Y CA 2.370 60.340 58.100 -0.218 0.000 1.130 398 Y CB -0.489 37.803 38.460 -0.280 0.000 0.959 398 Y HN 0.400 nan 8.280 nan 0.000 0.499 399 E N 0.402 120.638 120.200 0.059 0.000 2.095 399 E HA -0.311 4.039 4.350 -0.000 0.000 0.212 399 E C 2.182 178.720 176.600 -0.103 0.000 1.044 399 E CA 2.057 58.451 56.400 -0.010 0.000 0.857 399 E CB -0.452 29.226 29.700 -0.036 0.000 0.764 399 E HN 0.684 nan 8.360 nan 0.000 0.462 400 E N -0.437 119.720 120.200 -0.071 0.000 2.012 400 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 400 E C 2.161 178.736 176.600 -0.041 0.000 1.007 400 E CA 1.635 58.014 56.400 -0.036 0.000 0.816 400 E CB -0.245 29.482 29.700 0.044 0.000 0.762 400 E HN 0.222 nan 8.360 nan 0.000 0.451 401 L N -0.045 121.163 121.223 -0.024 0.000 2.013 401 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 401 L C 2.699 179.559 176.870 -0.017 0.000 1.073 401 L CA 1.665 56.535 54.840 0.049 0.000 0.753 401 L CB -0.841 41.286 42.059 0.114 0.000 0.890 401 L HN 0.319 nan 8.230 nan 0.000 0.432 402 H N 0.012 118.766 119.070 -0.526 0.000 2.456 402 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 402 H C 2.064 177.225 175.328 -0.278 0.000 1.079 402 H CA 1.311 56.973 56.048 -0.643 0.000 1.322 402 H CB 0.150 29.354 29.762 -0.930 0.000 1.388 402 H HN 0.113 nan 8.280 nan 0.000 0.538 403 I N -0.167 120.233 120.570 -0.283 0.000 2.235 403 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 403 I C 1.958 177.875 176.117 -0.333 0.000 1.085 403 I CA 1.338 62.417 61.300 -0.369 0.000 1.378 403 I CB -0.945 36.817 38.000 -0.397 0.000 1.076 403 I HN 0.354 nan 8.210 nan 0.000 0.415 404 H N -0.349 118.556 119.070 -0.276 0.000 2.333 404 H HA -0.043 4.513 4.556 -0.000 0.000 0.302 404 H C 2.478 177.726 175.328 -0.134 0.000 1.075 404 H CA 1.685 57.515 56.048 -0.362 0.000 1.348 404 H CB 0.052 29.219 29.762 -0.992 0.000 1.393 404 H HN 0.141 nan 8.280 nan 0.000 0.509 405 S N 0.255 116.025 115.700 0.117 0.000 2.387 405 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 405 S C 1.944 176.622 174.600 0.129 0.000 1.035 405 S CA 1.265 59.578 58.200 0.189 0.000 1.014 405 S CB -0.128 63.254 63.200 0.304 0.000 0.836 405 S HN 0.477 nan 8.310 nan 0.000 0.466 406 Q N 0.087 119.931 119.800 0.073 0.000 2.187 406 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 406 Q C 2.349 178.345 176.000 -0.005 0.000 0.957 406 Q CA 1.112 56.932 55.803 0.028 0.000 0.857 406 Q CB -0.234 28.478 28.738 -0.044 0.000 0.929 406 Q HN 0.594 nan 8.270 nan 0.000 0.453 407 S N -0.324 115.356 115.700 -0.033 0.000 2.555 407 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 407 S C 1.695 176.310 174.600 0.026 0.000 0.978 407 S CA 0.451 58.632 58.200 -0.031 0.000 0.934 407 S CB 0.108 63.262 63.200 -0.077 0.000 0.766 407 S HN 0.174 nan 8.310 nan 0.000 0.533 408 M N 0.206 119.840 119.600 0.057 0.000 2.501 408 M HA 0.404 4.884 4.480 -0.000 0.000 0.261 408 M C 0.882 177.217 176.300 0.059 0.000 1.129 408 M CA 0.532 55.878 55.300 0.078 0.000 1.126 408 M CB -0.305 32.364 32.600 0.116 0.000 1.359 408 M HN 0.407 nan 8.290 nan 0.000 0.471 409 M N 0.000 119.631 119.600 0.052 0.000 2.572 409 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 409 M CA 0.000 55.328 55.300 0.047 0.000 0.988 409 M CB 0.000 32.636 32.600 0.060 0.000 1.302 409 M HN 0.000 nan 8.290 nan 0.000 0.411