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 1m54_1_C DATA FIRST_RESID 47 DATA SEQUENCE DAPSRCTWQL GRPASESPHH HTAPAKSPKI LPDILKKIGD TPMVRINKIG DATA SEQUENCE KKFGLKCELL AKCEFFNAGG SVKDRISLRM IEDAERDGTL KPGDTIIEPT DATA SEQUENCE SGNTGIGLAL AAAVRGYRCI IVMPEKMSSE KVDVLRALGA EIVRTPTXXX DATA SEQUENCE XXXXESHVGV AWRLKNEIPN SHILDQYRNA SNPLAHYDTT ADEILQQCDG DATA SEQUENCE KLDMLVASVG TGGTITGIAR KLKEKCPGCR IIGVDPEGSI LAEPEELNQT DATA SEQUENCE EQTTYEVEGI GYDFIPTVLD RTVVDKWFKS NDEEAFTFAR MLIAQEGLLC DATA SEQUENCE GGSAGSTVAV AVKAAQELQE GQRCVVILPD SVRNYMTKFL SDRWMLQKGF DATA SEQUENCE LKE 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.302 176.300 0.004 0.000 2.045 47 D CA 0.000 54.015 54.000 0.025 0.000 0.868 47 D CB 0.000 40.694 40.800 -0.176 0.000 0.688 48 A N 0.489 123.276 122.820 -0.055 0.000 2.219 48 A HA 0.176 4.500 4.320 0.006 0.000 0.315 48 A C -1.704 175.881 177.584 0.001 0.000 0.856 48 A CA 1.156 53.172 52.037 -0.035 0.000 1.357 48 A CB -1.300 17.658 19.000 -0.071 0.000 0.666 48 A HN 0.680 nan 8.150 nan 0.000 0.278 49 P HA -0.207 nan 4.420 nan 0.000 0.014 49 P C 0.601 177.927 177.300 0.044 0.000 0.555 49 P CA 1.696 64.813 63.100 0.028 0.000 1.035 49 P CB -1.527 30.184 31.700 0.019 0.000 1.909 50 S N -0.969 114.764 115.700 0.056 0.000 3.055 50 S HA -0.365 4.108 4.470 0.006 0.000 0.628 50 S C 0.808 175.445 174.600 0.062 0.000 3.040 50 S CA 1.382 59.622 58.200 0.066 0.000 3.787 50 S CB -0.418 62.826 63.200 0.074 0.000 0.299 50 S HN 0.721 nan 8.310 nan 0.000 1.470 51 R N -1.195 119.346 120.500 0.068 0.000 2.642 51 R HA 0.123 4.467 4.340 0.006 0.000 0.031 51 R C -0.803 175.541 176.300 0.075 0.000 0.499 51 R CA 0.312 56.449 56.100 0.061 0.000 0.754 51 R CB -0.786 29.546 30.300 0.054 0.000 0.787 51 R HN 1.076 nan 8.270 nan 0.000 0.609 52 C N 0.821 120.179 119.300 0.097 0.000 2.507 52 C HA 0.563 5.027 4.460 0.006 0.000 0.319 52 C C 1.751 176.825 174.990 0.140 0.000 1.208 52 C CA 0.231 59.329 59.018 0.132 0.000 1.619 52 C CB 1.606 29.444 27.740 0.163 0.000 2.230 52 C HN 0.526 nan 8.230 nan 0.000 0.492 53 T N 0.827 115.461 114.554 0.134 0.000 3.235 53 T HA 0.107 4.460 4.350 0.006 0.000 0.251 53 T C 0.220 174.995 174.700 0.124 0.000 1.060 53 T CA -0.345 61.816 62.100 0.100 0.000 0.949 53 T CB -0.312 68.585 68.868 0.050 0.000 1.020 53 T HN 0.789 nan 8.240 nan 0.000 0.564 54 W N 2.550 123.869 121.300 0.032 0.000 2.274 54 W HA 0.320 4.983 4.660 0.005 0.000 0.345 54 W C -0.252 176.278 176.519 0.019 0.000 1.265 54 W CA 0.080 57.438 57.345 0.022 0.000 1.293 54 W CB 0.363 29.817 29.460 -0.009 0.000 1.175 54 W HN 0.148 nan 8.180 nan 0.000 0.577 55 Q N 5.121 124.250 119.800 -1.118 0.000 2.289 55 Q HA 0.137 4.480 4.340 0.006 0.000 0.270 55 Q C -0.825 174.370 176.000 -1.342 0.000 1.038 55 Q CA -1.091 54.093 55.803 -1.032 0.000 0.812 55 Q CB 1.864 30.334 28.738 -0.446 0.000 1.300 55 Q HN 0.613 nan 8.270 nan 0.000 0.427 56 L N 2.383 122.890 121.223 -1.193 0.000 2.697 56 L HA 0.273 4.617 4.340 0.006 0.000 0.239 56 L C 0.586 177.278 176.870 -0.298 0.000 1.430 56 L CA 1.231 55.696 54.840 -0.625 0.000 1.193 56 L CB -0.787 41.091 42.059 -0.301 0.000 1.516 56 L HN 0.880 nan 8.230 nan 0.000 0.439 57 G N 0.920 109.548 108.800 -0.286 0.000 4.681 57 G HA2 -0.006 3.957 3.960 0.006 0.000 0.220 57 G HA3 -0.006 3.957 3.960 0.006 0.000 0.220 57 G C 0.179 175.001 174.900 -0.130 0.000 0.713 57 G CA -0.710 44.300 45.100 -0.150 0.000 1.021 57 G HN 0.274 nan 8.290 nan 0.000 0.751 58 R N 0.723 121.124 120.500 -0.166 0.000 2.532 58 R HA 0.474 4.817 4.340 0.006 0.000 0.295 58 R C -2.630 173.668 176.300 -0.003 0.000 0.968 58 R CA -1.726 54.319 56.100 -0.092 0.000 0.916 58 R CB 1.540 31.765 30.300 -0.125 0.000 1.124 58 R HN -0.057 nan 8.270 nan 0.000 0.463 59 P HA -0.086 nan 4.420 nan 0.000 0.261 59 P C 0.238 177.580 177.300 0.069 0.000 1.173 59 P CA 0.462 63.584 63.100 0.036 0.000 0.760 59 P CB 0.646 32.359 31.700 0.022 0.000 0.783 60 A N 4.162 127.025 122.820 0.071 0.000 1.896 60 A HA -0.291 4.032 4.320 0.006 0.000 0.220 60 A C 2.276 179.892 177.584 0.053 0.000 1.206 60 A CA 2.782 54.856 52.037 0.061 0.000 0.647 60 A CB -1.760 17.252 19.000 0.020 0.000 0.828 60 A HN 0.620 nan 8.150 nan 0.000 0.455 61 S N 0.349 116.074 115.700 0.042 0.000 2.402 61 S HA -0.241 4.232 4.470 0.006 0.000 0.233 61 S C 1.379 176.012 174.600 0.056 0.000 1.030 61 S CA 1.514 59.740 58.200 0.043 0.000 1.003 61 S CB -0.792 62.426 63.200 0.029 0.000 0.813 61 S HN 0.715 nan 8.310 nan 0.000 0.477 62 E N 1.508 121.744 120.200 0.059 0.000 2.510 62 E HA 0.033 4.386 4.350 0.006 0.000 0.202 62 E C 0.639 177.287 176.600 0.079 0.000 1.072 62 E CA 0.369 56.803 56.400 0.056 0.000 0.883 62 E CB -0.166 29.560 29.700 0.044 0.000 0.818 62 E HN 0.517 nan 8.360 nan 0.000 0.548 63 S N 1.974 117.751 115.700 0.128 0.000 2.562 63 S HA 0.168 4.641 4.470 0.006 0.000 0.275 63 S C -1.709 172.926 174.600 0.058 0.000 1.281 63 S CA -1.378 56.924 58.200 0.171 0.000 1.045 63 S CB 0.963 64.401 63.200 0.397 0.000 0.962 63 S HN -0.039 nan 8.310 nan 0.000 0.503 64 P HA 0.296 nan 4.420 nan 0.000 0.254 64 P C -0.545 176.563 177.300 -0.320 0.000 1.620 64 P CA -0.187 62.791 63.100 -0.204 0.000 1.050 64 P CB -0.022 31.529 31.700 -0.249 0.000 1.539 65 H N -0.273 118.768 119.070 -0.049 0.000 2.630 65 H HA 0.337 4.896 4.556 0.006 0.000 0.343 65 H C 0.017 175.217 175.328 -0.214 0.000 1.232 65 H CA -0.290 55.660 56.048 -0.165 0.000 1.294 65 H CB 1.067 30.670 29.762 -0.265 0.000 1.746 65 H HN 0.074 nan 8.280 nan 0.000 0.593 66 H N 1.610 120.661 119.070 -0.031 0.000 2.724 66 H HA 0.157 4.715 4.556 0.004 0.000 0.278 66 H C -0.095 175.160 175.328 -0.121 0.000 1.159 66 H CA -0.214 55.813 56.048 -0.036 0.000 1.254 66 H CB -0.317 29.435 29.762 -0.016 0.000 1.412 66 H HN 0.388 nan 8.280 nan 0.000 0.488 67 H N 2.222 121.420 119.070 0.213 0.000 2.473 67 H HA 0.251 4.810 4.556 0.005 0.000 0.327 67 H C 0.187 175.579 175.328 0.107 0.000 1.105 67 H CA -0.150 55.990 56.048 0.154 0.000 1.280 67 H CB 1.284 31.140 29.762 0.156 0.000 1.450 67 H HN 0.429 nan 8.280 nan 0.000 0.492 68 T N 1.589 116.252 114.554 0.181 0.000 2.912 68 T HA 0.567 4.921 4.350 0.006 0.000 0.288 68 T C 0.225 174.964 174.700 0.065 0.000 1.030 68 T CA -0.776 61.379 62.100 0.093 0.000 1.020 68 T CB 1.981 70.873 68.868 0.040 0.000 1.056 68 T HN 0.684 nan 8.240 nan 0.000 0.480 69 A N 2.671 125.512 122.820 0.035 0.000 2.279 69 A HA 0.782 5.106 4.320 0.006 0.000 0.303 69 A C -2.297 175.284 177.584 -0.005 0.000 1.108 69 A CA -1.513 50.529 52.037 0.008 0.000 0.830 69 A CB -0.480 18.522 19.000 0.004 0.000 1.106 69 A HN 0.589 nan 8.150 nan 0.000 0.493 70 P HA 0.391 nan 4.420 nan 0.000 0.272 70 P C -0.720 176.569 177.300 -0.019 0.000 1.254 70 P CA 0.130 63.217 63.100 -0.022 0.000 0.795 70 P CB 0.530 32.211 31.700 -0.032 0.000 1.022 71 A N 0.700 123.508 122.820 -0.020 0.000 2.330 71 A HA 0.526 4.850 4.320 0.006 0.000 0.313 71 A C -0.544 177.029 177.584 -0.020 0.000 1.124 71 A CA -0.584 51.442 52.037 -0.018 0.000 0.774 71 A CB 0.580 19.570 19.000 -0.016 0.000 1.198 71 A HN 0.289 nan 8.150 nan 0.000 0.465 72 K N 0.685 121.074 120.400 -0.018 0.000 2.219 72 K HA 0.381 4.705 4.320 0.006 0.000 0.258 72 K C 0.505 177.095 176.600 -0.016 0.000 1.008 72 K CA 0.086 56.362 56.287 -0.019 0.000 0.928 72 K CB 0.750 33.240 32.500 -0.017 0.000 0.983 72 K HN 0.533 nan 8.250 nan 0.000 0.484 73 S N 2.976 118.666 115.700 -0.017 0.000 2.400 73 S HA 0.234 4.707 4.470 0.006 0.000 0.295 73 S C -1.943 172.651 174.600 -0.010 0.000 1.113 73 S CA -1.529 56.664 58.200 -0.012 0.000 1.064 73 S CB -0.265 62.928 63.200 -0.012 0.000 0.990 73 S HN 0.394 nan 8.310 nan 0.000 0.502 74 P HA 0.107 nan 4.420 nan 0.000 0.270 74 P C 0.475 177.771 177.300 -0.005 0.000 1.227 74 P CA -0.261 62.835 63.100 -0.007 0.000 0.788 74 P CB 0.692 32.388 31.700 -0.007 0.000 0.926 75 K N 0.182 120.579 120.400 -0.005 0.000 2.057 75 K HA 0.047 4.370 4.320 0.006 0.000 0.206 75 K C 0.740 177.339 176.600 -0.002 0.000 1.050 75 K CA 1.106 57.391 56.287 -0.004 0.000 0.935 75 K CB -0.059 32.438 32.500 -0.004 0.000 0.715 75 K HN 0.452 nan 8.250 nan 0.000 0.439 76 I N 2.255 122.823 120.570 -0.003 0.000 2.439 76 I HA 0.111 4.285 4.170 0.006 0.000 0.283 76 I C -0.983 175.132 176.117 -0.004 0.000 1.023 76 I CA -0.942 60.356 61.300 -0.003 0.000 1.100 76 I CB 1.585 39.583 38.000 -0.004 0.000 1.238 76 I HN -0.084 nan 8.210 nan 0.000 0.445 77 L N 9.546 130.767 121.223 -0.003 0.000 2.500 77 L HA 0.123 4.467 4.340 0.006 0.000 0.272 77 L C -1.215 175.650 176.870 -0.008 0.000 1.149 77 L CA -0.573 54.264 54.840 -0.005 0.000 0.897 77 L CB -0.120 41.937 42.059 -0.003 0.000 1.178 77 L HN 0.377 nan 8.230 nan 0.000 0.473 78 P HA -0.158 nan 4.420 nan 0.000 0.216 78 P C -0.827 176.464 177.300 -0.015 0.000 1.157 78 P CA 1.365 64.457 63.100 -0.013 0.000 0.880 78 P CB 0.105 31.796 31.700 -0.015 0.000 0.791 79 D N -4.635 115.755 120.400 -0.017 0.000 2.661 79 D HA 0.157 4.800 4.640 0.006 0.000 0.228 79 D C 0.543 176.833 176.300 -0.016 0.000 1.210 79 D CA -0.815 53.173 54.000 -0.019 0.000 0.826 79 D CB 0.125 40.908 40.800 -0.028 0.000 1.542 79 D HN -0.336 nan 8.370 nan 0.000 0.447 80 I N 0.941 121.502 120.570 -0.015 0.000 2.185 80 I HA -0.229 3.944 4.170 0.006 0.000 0.246 80 I C 1.915 178.026 176.117 -0.010 0.000 1.088 80 I CA 1.241 62.535 61.300 -0.010 0.000 1.347 80 I CB -0.774 37.221 38.000 -0.009 0.000 1.041 80 I HN 0.689 nan 8.210 nan 0.000 0.415 81 L N 0.008 121.220 121.223 -0.018 0.000 2.113 81 L HA -0.342 4.001 4.340 0.006 0.000 0.221 81 L C 2.188 179.050 176.870 -0.014 0.000 1.084 81 L CA 1.776 56.604 54.840 -0.019 0.000 0.787 81 L CB -0.765 41.276 42.059 -0.031 0.000 0.893 81 L HN 0.172 nan 8.230 nan 0.000 0.440 82 K N 0.031 120.423 120.400 -0.013 0.000 2.519 82 K HA -0.118 4.205 4.320 0.006 0.000 0.196 82 K C 0.716 177.314 176.600 -0.004 0.000 1.041 82 K CA 0.708 56.988 56.287 -0.011 0.000 0.954 82 K CB -0.315 32.178 32.500 -0.012 0.000 0.774 82 K HN 0.049 nan 8.250 nan 0.000 0.480 83 K N 1.330 121.732 120.400 0.003 0.000 2.231 83 K HA 0.318 4.642 4.320 0.006 0.000 0.255 83 K C -1.137 175.474 176.600 0.018 0.000 1.108 83 K CA 0.018 56.314 56.287 0.015 0.000 0.997 83 K CB -0.194 32.321 32.500 0.025 0.000 1.549 83 K HN -0.047 nan 8.250 nan 0.000 0.419 84 I N 1.994 122.571 120.570 0.012 0.000 2.741 84 I HA 0.388 4.562 4.170 0.006 0.000 0.288 84 I C -0.091 176.027 176.117 0.001 0.000 1.482 84 I CA -0.935 60.372 61.300 0.011 0.000 1.050 84 I CB 2.008 40.009 38.000 0.000 0.000 1.388 84 I HN 0.665 nan 8.210 nan 0.000 0.428 85 G N 3.600 112.402 108.800 0.003 0.000 2.814 85 G HA2 -0.055 3.909 3.960 0.006 0.000 0.677 85 G HA3 -0.055 3.909 3.960 0.006 0.000 0.677 85 G C 0.052 174.942 174.900 -0.017 0.000 1.429 85 G CA 0.707 45.803 45.100 -0.007 0.000 0.868 85 G HN 1.323 nan 8.290 nan 0.000 0.553 86 D N -2.057 118.326 120.400 -0.030 0.000 3.077 86 D HA -0.175 4.468 4.640 0.006 0.000 0.212 86 D C 1.015 177.274 176.300 -0.069 0.000 1.125 86 D CA 3.062 57.036 54.000 -0.044 0.000 0.970 86 D CB -1.672 39.107 40.800 -0.034 0.000 1.110 86 D HN 2.054 nan 8.370 nan 0.000 0.419 87 T N -1.799 112.711 114.554 -0.073 0.000 2.908 87 T HA 0.300 4.653 4.350 0.006 0.000 0.325 87 T C -1.834 172.755 174.700 -0.185 0.000 1.092 87 T CA -0.515 61.508 62.100 -0.129 0.000 1.125 87 T CB 1.148 69.945 68.868 -0.119 0.000 1.016 87 T HN 0.179 nan 8.240 nan 0.000 0.550 88 P HA 0.294 nan 4.420 nan 0.000 0.276 88 P C -0.875 176.284 177.300 -0.234 0.000 1.244 88 P CA -0.826 62.103 63.100 -0.286 0.000 0.801 88 P CB 0.674 32.117 31.700 -0.428 0.000 1.006 89 M N 2.703 122.201 119.600 -0.169 0.000 2.047 89 M HA 0.250 4.734 4.480 0.006 0.000 0.342 89 M C -1.463 174.772 176.300 -0.110 0.000 1.058 89 M CA -0.691 54.534 55.300 -0.125 0.000 0.991 89 M CB -0.039 32.506 32.600 -0.091 0.000 1.474 89 M HN -0.013 nan 8.290 nan 0.000 0.419 90 V N 5.783 125.639 119.914 -0.097 0.000 2.370 90 V HA 0.517 4.640 4.120 0.006 0.000 0.283 90 V C 0.229 176.311 176.094 -0.020 0.000 1.023 90 V CA -0.857 61.410 62.300 -0.055 0.000 0.857 90 V CB 1.293 33.098 31.823 -0.030 0.000 0.985 90 V HN 0.789 nan 8.190 nan 0.000 0.443 91 R N 4.432 124.924 120.500 -0.014 0.000 2.539 91 R HA 0.357 4.700 4.340 0.006 0.000 0.275 91 R C -0.743 175.566 176.300 0.016 0.000 1.077 91 R CA -0.602 55.496 56.100 -0.003 0.000 1.097 91 R CB 0.621 30.917 30.300 -0.006 0.000 1.018 91 R HN 0.521 nan 8.270 nan 0.000 0.483 92 I N 4.831 125.413 120.570 0.020 0.000 2.304 92 I HA 0.066 4.239 4.170 0.006 0.000 0.291 92 I C 0.685 176.821 176.117 0.031 0.000 1.018 92 I CA -0.048 61.273 61.300 0.034 0.000 1.260 92 I CB 1.055 39.078 38.000 0.039 0.000 1.390 92 I HN 0.751 nan 8.210 nan 0.000 0.475 93 N N 5.053 123.773 118.700 0.032 0.000 2.428 93 N HA 0.032 4.775 4.740 0.006 0.000 0.181 93 N C 1.131 176.660 175.510 0.032 0.000 1.028 93 N CA 0.769 53.835 53.050 0.027 0.000 0.877 93 N CB 0.763 39.263 38.487 0.021 0.000 1.064 93 N HN 0.536 nan 8.380 nan 0.000 0.434 94 K N 0.574 120.996 120.400 0.036 0.000 2.190 94 K HA 0.260 4.584 4.320 0.006 0.000 0.202 94 K C 2.051 178.687 176.600 0.059 0.000 1.045 94 K CA 0.180 56.489 56.287 0.037 0.000 0.976 94 K CB 0.339 32.854 32.500 0.025 0.000 0.849 94 K HN -0.042 nan 8.250 nan 0.000 0.468 95 I N 1.745 122.360 120.570 0.075 0.000 2.202 95 I HA -0.150 4.024 4.170 0.006 0.000 0.242 95 I C 2.111 178.335 176.117 0.178 0.000 1.091 95 I CA 1.329 62.702 61.300 0.122 0.000 1.368 95 I CB -0.512 37.555 38.000 0.112 0.000 1.058 95 I HN 0.277 nan 8.210 nan 0.000 0.410 96 G N 0.522 109.395 108.800 0.121 0.000 2.894 96 G HA2 -0.147 3.817 3.960 0.006 0.000 0.203 96 G HA3 -0.147 3.817 3.960 0.006 0.000 0.203 96 G C 1.346 176.311 174.900 0.108 0.000 1.173 96 G CA 0.528 45.694 45.100 0.110 0.000 0.854 96 G HN 0.215 nan 8.290 nan 0.000 0.510 97 K N -0.892 119.578 120.400 0.117 0.000 2.544 97 K HA 0.179 4.502 4.320 0.006 0.000 0.213 97 K C 1.795 178.437 176.600 0.069 0.000 1.392 97 K CA 0.005 56.339 56.287 0.078 0.000 0.980 97 K CB 0.345 32.871 32.500 0.044 0.000 1.177 97 K HN 0.175 nan 8.250 nan 0.000 0.570 98 K N 0.496 120.952 120.400 0.093 0.000 2.057 98 K HA 0.048 4.372 4.320 0.006 0.000 0.206 98 K C 1.224 177.748 176.600 -0.127 0.000 1.050 98 K CA 1.393 57.658 56.287 -0.038 0.000 0.935 98 K CB -0.089 32.371 32.500 -0.066 0.000 0.715 98 K HN -0.068 nan 8.250 nan 0.000 0.439 99 F N 0.000 119.962 119.950 0.020 0.000 2.797 99 F HA 0.261 4.791 4.527 0.006 0.000 0.302 99 F C 1.163 176.978 175.800 0.025 0.000 1.130 99 F CA 0.476 58.496 58.000 0.035 0.000 1.387 99 F CB 0.279 39.322 39.000 0.071 0.000 1.107 99 F HN 0.228 nan 8.300 nan 0.000 0.577 100 G N 0.926 109.814 108.800 0.147 0.000 2.225 100 G HA2 -0.271 3.692 3.960 0.006 0.000 0.264 100 G HA3 -0.271 3.692 3.960 0.006 0.000 0.264 100 G C 0.138 175.091 174.900 0.089 0.000 1.060 100 G CA -0.375 44.779 45.100 0.091 0.000 0.833 100 G HN 0.153 nan 8.290 nan 0.000 0.498 101 L N -0.927 120.354 121.223 0.096 0.000 2.456 101 L HA 0.517 4.861 4.340 0.006 0.000 0.246 101 L C 1.796 178.690 176.870 0.040 0.000 1.238 101 L CA 0.938 55.813 54.840 0.059 0.000 0.826 101 L CB 0.368 42.456 42.059 0.048 0.000 1.150 101 L HN 0.245 nan 8.230 nan 0.000 0.514 102 K N -1.051 119.365 120.400 0.026 0.000 2.562 102 K HA 0.183 4.507 4.320 0.006 0.000 0.218 102 K C -0.064 176.544 176.600 0.012 0.000 1.374 102 K CA 0.039 56.338 56.287 0.020 0.000 0.996 102 K CB 0.567 33.078 32.500 0.018 0.000 1.127 102 K HN 0.753 nan 8.250 nan 0.000 0.603 103 C N 0.750 120.055 119.300 0.008 0.000 2.365 103 C HA 0.470 4.934 4.460 0.006 0.000 0.374 103 C C 0.798 175.789 174.990 0.002 0.000 1.318 103 C CA -1.035 57.984 59.018 0.002 0.000 2.239 103 C CB 0.809 28.547 27.740 -0.005 0.000 2.144 103 C HN 0.349 nan 8.230 nan 0.000 0.581 104 E N -0.596 119.602 120.200 -0.003 0.000 2.371 104 E HA 0.475 4.829 4.350 0.006 0.000 0.257 104 E C -1.464 175.132 176.600 -0.007 0.000 1.134 104 E CA -0.514 55.884 56.400 -0.004 0.000 0.919 104 E CB 0.753 30.448 29.700 -0.008 0.000 1.025 104 E HN 0.616 nan 8.360 nan 0.000 0.438 105 L N 4.649 125.869 121.223 -0.005 0.000 2.485 105 L HA 0.353 4.696 4.340 0.006 0.000 0.260 105 L C -1.464 175.402 176.870 -0.008 0.000 0.998 105 L CA -0.131 54.705 54.840 -0.008 0.000 0.883 105 L CB 0.963 43.024 42.059 0.003 0.000 1.196 105 L HN 0.537 nan 8.230 nan 0.000 0.443 106 L N 3.148 124.360 121.223 -0.019 0.000 2.431 106 L HA 0.911 5.254 4.340 0.006 0.000 0.260 106 L C 0.246 177.101 176.870 -0.024 0.000 1.098 106 L CA -0.611 54.214 54.840 -0.024 0.000 0.800 106 L CB 1.376 43.413 42.059 -0.036 0.000 1.210 106 L HN 0.667 nan 8.230 nan 0.000 0.465 107 A N 1.171 123.974 122.820 -0.028 0.000 2.499 107 A HA 0.452 4.776 4.320 0.006 0.000 0.280 107 A C -0.844 176.699 177.584 -0.068 0.000 1.135 107 A CA -0.627 51.398 52.037 -0.021 0.000 0.744 107 A CB 0.994 20.014 19.000 0.033 0.000 1.213 107 A HN 0.514 nan 8.150 nan 0.000 0.434 108 K N 2.113 122.465 120.400 -0.081 0.000 2.228 108 K HA 0.292 4.615 4.320 0.006 0.000 0.284 108 K C -0.658 175.837 176.600 -0.175 0.000 1.088 108 K CA -0.064 56.150 56.287 -0.122 0.000 0.941 108 K CB -0.691 31.751 32.500 -0.096 0.000 1.158 108 K HN 0.592 nan 8.250 nan 0.000 0.438 109 C N 4.834 123.950 119.300 -0.307 0.000 2.459 109 C HA 0.117 4.581 4.460 0.006 0.000 0.358 109 C C 1.207 175.857 174.990 -0.568 0.000 1.162 109 C CA -0.592 58.035 59.018 -0.651 0.000 1.559 109 C CB -1.059 26.138 27.740 -0.904 0.000 2.132 109 C HN 0.794 nan 8.230 nan 0.000 0.536 110 E N 1.160 121.148 120.200 -0.352 0.000 2.489 110 E HA 0.073 4.427 4.350 0.006 0.000 0.193 110 E C 1.085 177.688 176.600 0.005 0.000 1.057 110 E CA 0.241 56.574 56.400 -0.112 0.000 0.866 110 E CB -0.112 29.582 29.700 -0.011 0.000 0.916 110 E HN 0.819 nan 8.360 nan 0.000 0.500 111 F N -2.603 117.464 119.950 0.195 0.000 2.731 111 F HA 0.296 4.827 4.527 0.006 0.000 0.304 111 F C 0.830 176.664 175.800 0.057 0.000 1.133 111 F CA -0.251 57.822 58.000 0.121 0.000 1.380 111 F CB -0.503 38.549 39.000 0.086 0.000 1.079 111 F HN -0.106 nan 8.300 nan 0.000 0.550 112 F N 0.176 120.101 119.950 -0.041 0.000 2.717 112 F HA 0.206 4.737 4.527 0.006 0.000 0.295 112 F C 1.082 176.885 175.800 0.006 0.000 1.117 112 F CA -0.469 57.531 58.000 -0.000 0.000 1.361 112 F CB -0.334 38.609 39.000 -0.096 0.000 1.112 112 F HN -0.141 nan 8.300 nan 0.000 0.594 113 N N 1.068 119.852 118.700 0.140 0.000 2.353 113 N HA -0.040 4.704 4.740 0.006 0.000 0.248 113 N C 1.426 176.971 175.510 0.058 0.000 1.240 113 N CA 0.727 53.826 53.050 0.083 0.000 0.862 113 N CB 0.861 39.385 38.487 0.063 0.000 1.086 113 N HN 0.193 nan 8.380 nan 0.000 0.453 114 A N 3.392 126.237 122.820 0.041 0.000 1.944 114 A HA -0.261 4.063 4.320 0.006 0.000 0.222 114 A C 2.103 179.695 177.584 0.014 0.000 1.237 114 A CA 2.534 54.583 52.037 0.021 0.000 0.668 114 A CB -1.319 17.688 19.000 0.012 0.000 0.830 114 A HN 0.786 nan 8.150 nan 0.000 0.471 115 G N -2.603 106.208 108.800 0.019 0.000 2.432 115 G HA2 0.232 4.195 3.960 0.006 0.000 0.219 115 G HA3 0.232 4.195 3.960 0.006 0.000 0.219 115 G C 1.489 176.405 174.900 0.027 0.000 1.135 115 G CA 1.500 46.610 45.100 0.018 0.000 0.767 115 G HN 1.903 nan 8.290 nan 0.000 0.550 116 G N -1.295 107.534 108.800 0.048 0.000 2.195 116 G HA2 -0.145 3.819 3.960 0.006 0.000 0.224 116 G HA3 -0.145 3.819 3.960 0.006 0.000 0.224 116 G C 0.521 175.494 174.900 0.122 0.000 0.990 116 G CA 0.822 45.966 45.100 0.073 0.000 0.639 116 G HN 1.564 nan 8.290 nan 0.000 0.514 117 S N -1.161 114.597 115.700 0.097 0.000 2.704 117 S HA 0.738 5.212 4.470 0.006 0.000 0.305 117 S C 0.907 175.567 174.600 0.099 0.000 1.107 117 S CA 0.052 58.316 58.200 0.108 0.000 0.993 117 S CB 2.261 65.507 63.200 0.077 0.000 1.110 117 S HN 1.166 nan 8.310 nan 0.000 0.534 118 V N 0.828 120.804 119.914 0.103 0.000 2.951 118 V HA 0.111 4.234 4.120 0.006 0.000 0.255 118 V C 1.603 177.766 176.094 0.115 0.000 1.088 118 V CA 1.146 63.509 62.300 0.106 0.000 1.109 118 V CB -0.729 31.149 31.823 0.091 0.000 0.724 118 V HN 0.882 nan 8.190 nan 0.000 0.471 119 K N 0.280 120.729 120.400 0.082 0.000 2.551 119 K HA -0.015 4.308 4.320 0.006 0.000 0.192 119 K C 1.059 177.670 176.600 0.018 0.000 1.027 119 K CA 0.713 57.031 56.287 0.052 0.000 1.059 119 K CB -0.106 32.411 32.500 0.028 0.000 0.831 119 K HN 0.596 nan 8.250 nan 0.000 0.508 120 D N 0.839 121.254 120.400 0.025 0.000 2.277 120 D HA -0.077 4.567 4.640 0.006 0.000 0.208 120 D C 1.712 178.001 176.300 -0.019 0.000 0.962 120 D CA 0.660 54.663 54.000 0.006 0.000 0.865 120 D CB 0.199 41.009 40.800 0.016 0.000 0.939 120 D HN 0.195 nan 8.370 nan 0.000 0.510 121 R N 0.735 121.220 120.500 -0.025 0.000 2.061 121 R HA -0.065 4.278 4.340 0.006 0.000 0.230 121 R C 2.738 178.950 176.300 -0.146 0.000 1.140 121 R CA 1.122 57.170 56.100 -0.087 0.000 0.940 121 R CB -0.384 29.848 30.300 -0.112 0.000 0.839 121 R HN 0.273 nan 8.270 nan 0.000 0.429 122 I N -1.482 118.985 120.570 -0.172 0.000 2.252 122 I HA -0.157 4.017 4.170 0.006 0.000 0.245 122 I C 1.949 178.013 176.117 -0.088 0.000 1.102 122 I CA 1.376 62.578 61.300 -0.163 0.000 1.385 122 I CB -0.418 37.498 38.000 -0.140 0.000 1.064 122 I HN -0.065 nan 8.210 nan 0.000 0.414 123 S N 1.661 117.328 115.700 -0.055 0.000 2.392 123 S HA -0.230 4.243 4.470 0.006 0.000 0.225 123 S C 1.925 176.510 174.600 -0.025 0.000 1.041 123 S CA 2.276 60.459 58.200 -0.028 0.000 1.100 123 S CB -0.781 62.411 63.200 -0.013 0.000 1.029 123 S HN 0.560 nan 8.310 nan 0.000 0.424 124 L N 2.089 123.295 121.223 -0.030 0.000 1.971 124 L HA -0.132 4.212 4.340 0.006 0.000 0.215 124 L C 2.290 179.139 176.870 -0.035 0.000 1.072 124 L CA 2.095 56.918 54.840 -0.028 0.000 0.758 124 L CB -0.749 41.291 42.059 -0.033 0.000 0.889 124 L HN 0.150 nan 8.230 nan 0.000 0.433 125 R N -0.723 119.742 120.500 -0.058 0.000 2.170 125 R HA -0.206 4.138 4.340 0.006 0.000 0.242 125 R C 2.198 178.466 176.300 -0.053 0.000 1.145 125 R CA 2.278 58.339 56.100 -0.065 0.000 0.984 125 R CB -0.551 29.691 30.300 -0.097 0.000 0.869 125 R HN 0.603 nan 8.270 nan 0.000 0.455 126 M N -1.048 118.525 119.600 -0.044 0.000 2.325 126 M HA 0.095 4.578 4.480 0.006 0.000 0.265 126 M C 1.488 177.784 176.300 -0.007 0.000 1.094 126 M CA 1.206 56.488 55.300 -0.030 0.000 1.161 126 M CB 0.159 32.742 32.600 -0.028 0.000 1.358 126 M HN 0.117 nan 8.290 nan 0.000 0.446 127 I N 0.854 121.433 120.570 0.016 0.000 3.164 127 I HA -0.217 3.956 4.170 0.006 0.000 0.278 127 I C 1.788 177.952 176.117 0.078 0.000 1.320 127 I CA 1.183 62.526 61.300 0.072 0.000 1.422 127 I CB -0.424 37.630 38.000 0.091 0.000 1.066 127 I HN 0.526 nan 8.210 nan 0.000 0.503 128 E N -0.837 119.374 120.200 0.018 0.000 2.535 128 E HA -0.056 4.298 4.350 0.006 0.000 0.216 128 E C 0.873 177.449 176.600 -0.040 0.000 0.845 128 E CA -0.068 56.332 56.400 0.001 0.000 1.306 128 E CB -0.112 29.581 29.700 -0.013 0.000 1.291 128 E HN 0.113 nan 8.360 nan 0.000 0.635 129 D N 1.209 121.581 120.400 -0.048 0.000 2.392 129 D HA 0.078 4.721 4.640 0.006 0.000 0.228 129 D C 1.274 177.543 176.300 -0.052 0.000 1.003 129 D CA 1.005 54.967 54.000 -0.063 0.000 0.917 129 D CB 0.538 41.314 40.800 -0.039 0.000 0.890 129 D HN 0.390 nan 8.370 nan 0.000 0.532 130 A N -0.374 122.414 122.820 -0.053 0.000 2.167 130 A HA 0.099 4.422 4.320 0.006 0.000 0.208 130 A C 1.859 179.396 177.584 -0.079 0.000 1.198 130 A CA -0.075 51.911 52.037 -0.084 0.000 0.863 130 A CB 0.240 19.165 19.000 -0.124 0.000 0.904 130 A HN 0.043 nan 8.150 nan 0.000 0.484 131 E N 0.023 120.206 120.200 -0.028 0.000 2.072 131 E HA -0.149 4.205 4.350 0.006 0.000 0.190 131 E C 2.143 178.734 176.600 -0.015 0.000 0.982 131 E CA 1.105 57.511 56.400 0.010 0.000 0.803 131 E CB -0.091 29.649 29.700 0.068 0.000 0.755 131 E HN 0.587 nan 8.360 nan 0.000 0.453 132 R N 1.134 121.608 120.500 -0.043 0.000 2.161 132 R HA -0.090 4.253 4.340 0.006 0.000 0.213 132 R C 1.378 177.655 176.300 -0.038 0.000 1.055 132 R CA 0.982 57.047 56.100 -0.058 0.000 0.996 132 R CB 0.073 30.296 30.300 -0.129 0.000 0.901 132 R HN -0.032 nan 8.270 nan 0.000 0.456 133 D N -0.635 119.744 120.400 -0.036 0.000 2.403 133 D HA -0.032 4.611 4.640 0.006 0.000 0.227 133 D C 1.064 177.360 176.300 -0.006 0.000 0.995 133 D CA 1.520 55.520 54.000 -0.000 0.000 0.928 133 D CB 0.068 40.862 40.800 -0.010 0.000 0.887 133 D HN 0.524 nan 8.370 nan 0.000 0.529 134 G N -1.374 107.416 108.800 -0.017 0.000 2.284 134 G HA2 -0.386 3.577 3.960 0.006 0.000 0.247 134 G HA3 -0.386 3.577 3.960 0.006 0.000 0.247 134 G C 1.430 176.316 174.900 -0.023 0.000 1.012 134 G CA 0.872 45.967 45.100 -0.008 0.000 0.618 134 G HN 0.399 nan 8.290 nan 0.000 0.521 135 T N 0.169 114.685 114.554 -0.063 0.000 2.809 135 T HA 0.189 4.543 4.350 0.006 0.000 0.260 135 T C 0.989 175.577 174.700 -0.186 0.000 1.039 135 T CA 1.215 63.246 62.100 -0.114 0.000 1.141 135 T CB 0.061 68.805 68.868 -0.208 0.000 0.869 135 T HN 0.480 nan 8.240 nan 0.000 0.437 136 L N 3.243 124.319 121.223 -0.246 0.000 2.342 136 L HA 0.303 4.647 4.340 0.006 0.000 0.285 136 L C -0.135 176.636 176.870 -0.165 0.000 1.095 136 L CA -0.341 54.342 54.840 -0.263 0.000 0.843 136 L CB -0.407 41.478 42.059 -0.291 0.000 1.201 136 L HN -0.007 nan 8.230 nan 0.000 0.445 137 K N 5.996 126.324 120.400 -0.121 0.000 2.154 137 K HA 0.401 4.725 4.320 0.006 0.000 0.264 137 K C -2.326 174.244 176.600 -0.049 0.000 1.008 137 K CA -1.711 54.546 56.287 -0.050 0.000 0.937 137 K CB 0.330 32.827 32.500 -0.005 0.000 1.002 137 K HN 0.405 nan 8.250 nan 0.000 0.469 138 P HA -0.067 nan 4.420 nan 0.000 0.264 138 P C 0.384 177.799 177.300 0.191 0.000 1.193 138 P CA 0.885 64.139 63.100 0.256 0.000 0.763 138 P CB 0.423 32.215 31.700 0.155 0.000 0.810 139 G N 1.781 110.783 108.800 0.336 0.000 2.155 139 G HA2 -0.232 3.732 3.960 0.006 0.000 0.257 139 G HA3 -0.232 3.732 3.960 0.006 0.000 0.257 139 G C 0.080 175.047 174.900 0.111 0.000 0.983 139 G CA -0.062 45.169 45.100 0.217 0.000 0.676 139 G HN 0.466 nan 8.290 nan 0.000 0.528 140 D N 0.215 120.596 120.400 -0.031 0.000 2.398 140 D HA 0.580 5.223 4.640 0.006 0.000 0.247 140 D C 0.797 177.058 176.300 -0.066 0.000 1.227 140 D CA 0.652 54.584 54.000 -0.113 0.000 0.980 140 D CB 0.544 41.217 40.800 -0.212 0.000 1.106 140 D HN 0.097 nan 8.370 nan 0.000 0.493 141 T N 0.369 114.901 114.554 -0.036 0.000 2.855 141 T HA 0.528 4.881 4.350 0.006 0.000 0.281 141 T C 0.422 175.140 174.700 0.030 0.000 1.007 141 T CA -0.608 61.504 62.100 0.020 0.000 1.009 141 T CB 0.875 69.755 68.868 0.020 0.000 0.983 141 T HN 0.129 nan 8.240 nan 0.000 0.455 142 I N 1.808 122.421 120.570 0.071 0.000 3.514 142 I HA 0.570 4.744 4.170 0.006 0.000 0.300 142 I C -0.254 175.908 176.117 0.076 0.000 1.194 142 I CA -1.125 60.228 61.300 0.089 0.000 0.968 142 I CB 0.961 39.027 38.000 0.111 0.000 1.418 142 I HN 0.426 nan 8.210 nan 0.000 0.614 143 I N 1.729 122.346 120.570 0.079 0.000 2.637 143 I HA 0.127 4.300 4.170 0.006 0.000 0.285 143 I C -1.381 174.772 176.117 0.060 0.000 1.222 143 I CA -0.322 61.017 61.300 0.066 0.000 1.067 143 I CB 2.034 40.079 38.000 0.074 0.000 1.279 143 I HN 0.422 nan 8.210 nan 0.000 0.441 144 E N 8.653 128.881 120.200 0.046 0.000 2.165 144 E HA 0.489 4.843 4.350 0.006 0.000 0.266 144 E C -2.246 174.372 176.600 0.029 0.000 0.889 144 E CA -2.285 54.138 56.400 0.038 0.000 0.756 144 E CB 1.981 31.700 29.700 0.032 0.000 1.131 144 E HN 0.128 nan 8.360 nan 0.000 0.411 145 P HA 0.076 nan 4.420 nan 0.000 0.245 145 P C -0.630 176.679 177.300 0.016 0.000 1.212 145 P CA 0.472 63.585 63.100 0.022 0.000 0.774 145 P CB 0.507 32.208 31.700 0.001 0.000 0.999 146 T N -0.314 114.250 114.554 0.018 0.000 2.864 146 T HA 0.191 4.544 4.350 0.006 0.000 0.310 146 T C 0.404 175.100 174.700 -0.007 0.000 1.040 146 T CA -0.412 61.690 62.100 0.004 0.000 0.977 146 T CB 0.437 69.336 68.868 0.052 0.000 0.976 146 T HN -0.101 nan 8.240 nan 0.000 0.459 147 S N 1.950 117.632 115.700 -0.030 0.000 3.811 147 S HA 0.452 4.925 4.470 0.006 0.000 0.205 147 S C 0.886 175.474 174.600 -0.019 0.000 1.445 147 S CA -0.824 57.363 58.200 -0.022 0.000 1.097 147 S CB -0.135 63.047 63.200 -0.028 0.000 1.350 147 S HN 0.761 nan 8.310 nan 0.000 0.471 148 G N 1.375 110.172 108.800 -0.005 0.000 3.119 148 G HA2 0.329 4.293 3.960 0.006 0.000 0.206 148 G HA3 0.329 4.293 3.960 0.006 0.000 0.206 148 G C 0.550 175.453 174.900 0.006 0.000 1.313 148 G CA -0.831 44.274 45.100 0.007 0.000 1.010 148 G HN 0.338 nan 8.290 nan 0.000 0.578 149 N N -0.048 118.665 118.700 0.021 0.000 2.289 149 N HA -0.107 4.636 4.740 0.006 0.000 0.184 149 N C 2.304 177.823 175.510 0.014 0.000 1.016 149 N CA 1.702 54.767 53.050 0.024 0.000 0.872 149 N CB -0.274 38.245 38.487 0.053 0.000 0.973 149 N HN 0.485 nan 8.380 nan 0.000 0.433 150 T N -1.102 113.455 114.554 0.004 0.000 2.867 150 T HA -0.044 4.310 4.350 0.006 0.000 0.268 150 T C 2.007 176.707 174.700 -0.001 0.000 1.057 150 T CA 1.235 63.330 62.100 -0.009 0.000 1.136 150 T CB -0.592 68.256 68.868 -0.033 0.000 0.874 150 T HN 0.268 nan 8.240 nan 0.000 0.466 151 G N 1.608 110.409 108.800 0.002 0.000 2.394 151 G HA2 -0.044 3.919 3.960 0.006 0.000 0.215 151 G HA3 -0.044 3.919 3.960 0.006 0.000 0.215 151 G C 1.513 176.416 174.900 0.006 0.000 1.165 151 G CA 0.398 45.502 45.100 0.006 0.000 0.784 151 G HN 0.521 nan 8.290 nan 0.000 0.535 152 I N 1.359 121.930 120.570 0.001 0.000 2.226 152 I HA -0.072 4.101 4.170 0.006 0.000 0.245 152 I C 3.077 179.196 176.117 0.004 0.000 1.100 152 I CA 0.952 62.252 61.300 -0.000 0.000 1.374 152 I CB -0.553 37.445 38.000 -0.004 0.000 1.057 152 I HN 0.226 nan 8.210 nan 0.000 0.413 153 G N 1.440 110.243 108.800 0.006 0.000 2.459 153 G HA2 -0.201 3.762 3.960 0.006 0.000 0.217 153 G HA3 -0.201 3.762 3.960 0.006 0.000 0.217 153 G C 1.715 176.619 174.900 0.007 0.000 1.183 153 G CA 0.656 45.760 45.100 0.006 0.000 0.776 153 G HN 0.247 nan 8.290 nan 0.000 0.552 154 L N 0.737 121.968 121.223 0.012 0.000 1.994 154 L HA -0.078 4.266 4.340 0.006 0.000 0.208 154 L C 3.448 180.335 176.870 0.028 0.000 1.071 154 L CA 1.198 56.053 54.840 0.026 0.000 0.745 154 L CB -0.512 41.567 42.059 0.034 0.000 0.892 154 L HN 0.302 nan 8.230 nan 0.000 0.431 155 A N -0.269 122.564 122.820 0.021 0.000 1.978 155 A HA -0.203 4.121 4.320 0.006 0.000 0.220 155 A C 2.233 179.821 177.584 0.005 0.000 1.170 155 A CA 1.419 53.467 52.037 0.018 0.000 0.636 155 A CB -0.640 18.367 19.000 0.012 0.000 0.810 155 A HN 0.348 nan 8.150 nan 0.000 0.448 156 L N -0.138 121.085 121.223 0.001 0.000 1.961 156 L HA -0.100 4.244 4.340 0.006 0.000 0.210 156 L C 2.671 179.530 176.870 -0.018 0.000 1.072 156 L CA 2.660 57.495 54.840 -0.008 0.000 0.749 156 L CB -1.573 40.482 42.059 -0.006 0.000 0.889 156 L HN 0.384 nan 8.230 nan 0.000 0.432 157 A N -0.437 122.372 122.820 -0.017 0.000 2.019 157 A HA -0.077 4.246 4.320 0.006 0.000 0.219 157 A C 2.414 179.959 177.584 -0.065 0.000 1.164 157 A CA 1.672 53.687 52.037 -0.038 0.000 0.644 157 A CB -0.750 18.235 19.000 -0.025 0.000 0.805 157 A HN 0.612 nan 8.150 nan 0.000 0.449 158 A N -0.026 122.778 122.820 -0.025 0.000 1.898 158 A HA 0.188 4.511 4.320 0.006 0.000 0.216 158 A C 2.507 180.060 177.584 -0.052 0.000 1.181 158 A CA 1.913 53.940 52.037 -0.017 0.000 0.620 158 A CB -1.004 18.025 19.000 0.049 0.000 0.819 158 A HN 1.013 nan 8.150 nan 0.000 0.442 159 A N -0.507 122.293 122.820 -0.034 0.000 1.877 159 A HA -0.005 4.318 4.320 0.006 0.000 0.216 159 A C 2.248 179.798 177.584 -0.058 0.000 1.186 159 A CA 2.002 54.019 52.037 -0.034 0.000 0.620 159 A CB -0.909 18.078 19.000 -0.022 0.000 0.822 159 A HN 0.394 nan 8.150 nan 0.000 0.443 160 V N -0.106 119.765 119.914 -0.071 0.000 2.255 160 V HA -0.164 3.959 4.120 0.006 0.000 0.243 160 V C 2.597 178.612 176.094 -0.131 0.000 1.038 160 V CA 1.743 63.994 62.300 -0.082 0.000 1.008 160 V CB -0.844 30.937 31.823 -0.070 0.000 0.645 160 V HN 0.434 nan 8.190 nan 0.000 0.449 161 R N 0.095 120.474 120.500 -0.201 0.000 2.159 161 R HA -0.060 4.284 4.340 0.006 0.000 0.237 161 R C 1.869 177.912 176.300 -0.429 0.000 1.131 161 R CA 1.369 57.264 56.100 -0.343 0.000 0.982 161 R CB -0.517 29.485 30.300 -0.497 0.000 0.868 161 R HN 0.719 nan 8.270 nan 0.000 0.453 162 G N -0.715 107.891 108.800 -0.324 0.000 2.697 162 G HA2 -0.233 3.730 3.960 0.006 0.000 0.200 162 G HA3 -0.233 3.730 3.960 0.006 0.000 0.200 162 G C 0.108 174.988 174.900 -0.033 0.000 1.106 162 G CA -0.151 44.840 45.100 -0.182 0.000 0.748 162 G HN 0.330 nan 8.290 nan 0.000 0.503 163 Y N 2.512 122.821 120.300 0.015 0.000 2.890 163 Y HA 0.185 4.738 4.550 0.005 0.000 0.341 163 Y C 1.416 177.329 175.900 0.020 0.000 1.269 163 Y CA 0.221 58.334 58.100 0.022 0.000 1.517 163 Y CB 0.330 38.807 38.460 0.029 0.000 1.314 163 Y HN 0.424 nan 8.280 nan 0.000 0.622 164 R N 2.435 123.050 120.500 0.192 0.000 2.539 164 R HA 0.464 4.807 4.340 0.006 0.000 0.275 164 R C -1.174 175.191 176.300 0.108 0.000 1.077 164 R CA -0.419 55.747 56.100 0.109 0.000 1.097 164 R CB 0.902 31.247 30.300 0.076 0.000 1.018 164 R HN 0.832 nan 8.270 nan 0.000 0.483 165 C N 6.250 125.597 119.300 0.077 0.000 2.609 165 C HA 0.629 5.093 4.460 0.006 0.000 0.313 165 C C -0.461 174.558 174.990 0.048 0.000 1.175 165 C CA -0.742 58.318 59.018 0.069 0.000 1.434 165 C CB 0.397 28.179 27.740 0.071 0.000 2.005 165 C HN 0.876 nan 8.230 nan 0.000 0.471 166 I N 3.879 124.476 120.570 0.046 0.000 3.100 166 I HA 0.675 4.849 4.170 0.006 0.000 0.312 166 I C -0.411 175.726 176.117 0.033 0.000 1.063 166 I CA -1.112 60.209 61.300 0.036 0.000 1.031 166 I CB 1.860 39.881 38.000 0.036 0.000 1.243 166 I HN 0.563 nan 8.210 nan 0.000 0.483 167 I N 1.959 122.546 120.570 0.028 0.000 2.680 167 I HA 0.199 4.372 4.170 0.006 0.000 0.291 167 I C -1.062 175.070 176.117 0.024 0.000 1.244 167 I CA -0.613 60.701 61.300 0.024 0.000 1.042 167 I CB 2.426 40.436 38.000 0.016 0.000 1.277 167 I HN 0.057 nan 8.210 nan 0.000 0.423 168 V N 6.451 126.381 119.914 0.027 0.000 2.348 168 V HA 0.382 4.505 4.120 0.006 0.000 0.270 168 V C 0.053 176.168 176.094 0.036 0.000 1.037 168 V CA -0.195 62.127 62.300 0.037 0.000 0.872 168 V CB 1.312 33.163 31.823 0.048 0.000 1.002 168 V HN 0.647 nan 8.190 nan 0.000 0.464 169 M N 8.668 128.290 119.600 0.037 0.000 2.243 169 M HA 0.542 5.025 4.480 0.006 0.000 0.324 169 M C -2.736 173.598 176.300 0.057 0.000 1.031 169 M CA -1.937 53.380 55.300 0.029 0.000 0.949 169 M CB 2.554 35.163 32.600 0.015 0.000 1.615 169 M HN 0.312 nan 8.290 nan 0.000 0.430 170 P HA 0.048 nan 4.420 nan 0.000 0.271 170 P C -0.213 177.119 177.300 0.055 0.000 1.233 170 P CA 0.117 63.281 63.100 0.106 0.000 0.789 170 P CB 0.450 32.235 31.700 0.142 0.000 0.951 171 E N 0.536 120.762 120.200 0.044 0.000 2.160 171 E HA -0.186 4.167 4.350 0.006 0.000 0.195 171 E C 0.579 177.195 176.600 0.028 0.000 0.991 171 E CA 1.149 57.566 56.400 0.029 0.000 0.810 171 E CB -0.136 29.576 29.700 0.021 0.000 0.742 171 E HN 0.520 nan 8.360 nan 0.000 0.466 172 K N 0.213 120.633 120.400 0.033 0.000 2.149 172 K HA 0.317 4.641 4.320 0.006 0.000 0.245 172 K C 0.209 176.827 176.600 0.030 0.000 1.024 172 K CA -0.149 56.158 56.287 0.033 0.000 0.899 172 K CB 0.881 33.403 32.500 0.036 0.000 1.038 172 K HN -0.222 nan 8.250 nan 0.000 0.496 173 M N 0.372 119.993 119.600 0.034 0.000 3.048 173 M HA -0.080 4.404 4.480 0.006 0.000 0.142 173 M C -1.510 174.805 176.300 0.024 0.000 0.553 173 M CA -0.431 54.883 55.300 0.023 0.000 1.024 173 M CB 0.572 33.176 32.600 0.007 0.000 1.155 173 M HN 1.025 nan 8.290 nan 0.000 0.600 174 S N 0.443 116.153 115.700 0.017 0.000 2.489 174 S HA 0.497 4.971 4.470 0.006 0.000 0.277 174 S C 0.803 175.397 174.600 -0.010 0.000 1.230 174 S CA 0.051 58.257 58.200 0.010 0.000 1.053 174 S CB 1.222 64.423 63.200 0.002 0.000 0.955 174 S HN 0.583 nan 8.310 nan 0.000 0.488 175 S N 1.759 117.457 115.700 -0.004 0.000 2.584 175 S HA -0.095 4.379 4.470 0.006 0.000 0.240 175 S C 1.693 176.277 174.600 -0.028 0.000 0.975 175 S CA 1.149 59.342 58.200 -0.011 0.000 0.949 175 S CB -0.486 62.712 63.200 -0.004 0.000 0.761 175 S HN 0.932 nan 8.310 nan 0.000 0.536 176 E N 2.073 122.249 120.200 -0.040 0.000 2.085 176 E HA -0.180 4.173 4.350 0.006 0.000 0.194 176 E C 1.497 178.048 176.600 -0.081 0.000 0.994 176 E CA 1.624 57.982 56.400 -0.069 0.000 0.801 176 E CB -0.014 29.626 29.700 -0.101 0.000 0.743 176 E HN 0.404 nan 8.360 nan 0.000 0.453 177 K N -1.103 119.251 120.400 -0.077 0.000 2.370 177 K HA 0.191 4.514 4.320 0.006 0.000 0.194 177 K C 1.837 178.411 176.600 -0.044 0.000 1.070 177 K CA 0.538 56.781 56.287 -0.073 0.000 0.998 177 K CB 0.589 33.038 32.500 -0.086 0.000 0.911 177 K HN -0.061 nan 8.250 nan 0.000 0.533 178 V N 1.850 121.745 119.914 -0.032 0.000 2.358 178 V HA -0.236 3.887 4.120 0.006 0.000 0.246 178 V C 1.636 177.719 176.094 -0.019 0.000 1.047 178 V CA 1.815 64.104 62.300 -0.019 0.000 1.035 178 V CB -0.331 31.486 31.823 -0.011 0.000 0.658 178 V HN 0.299 nan 8.190 nan 0.000 0.452 179 D N 0.460 120.847 120.400 -0.023 0.000 2.123 179 D HA -0.134 4.510 4.640 0.006 0.000 0.196 179 D C 2.163 178.449 176.300 -0.023 0.000 0.992 179 D CA 1.583 55.570 54.000 -0.021 0.000 0.833 179 D CB -0.026 40.759 40.800 -0.024 0.000 0.954 179 D HN 0.380 nan 8.370 nan 0.000 0.455 180 V N 1.103 120.998 119.914 -0.032 0.000 2.515 180 V HA -0.192 3.932 4.120 0.006 0.000 0.250 180 V C 2.624 178.705 176.094 -0.022 0.000 1.058 180 V CA 0.963 63.244 62.300 -0.031 0.000 1.064 180 V CB -0.453 31.345 31.823 -0.042 0.000 0.675 180 V HN 0.144 nan 8.190 nan 0.000 0.461 181 L N -0.599 120.612 121.223 -0.019 0.000 2.007 181 L HA -0.084 4.260 4.340 0.006 0.000 0.205 181 L C 2.889 179.755 176.870 -0.006 0.000 1.073 181 L CA 1.558 56.392 54.840 -0.011 0.000 0.744 181 L CB -0.658 41.396 42.059 -0.009 0.000 0.898 181 L HN 0.134 nan 8.230 nan 0.000 0.435 182 R N 0.162 120.659 120.500 -0.006 0.000 2.103 182 R HA -0.215 4.128 4.340 0.006 0.000 0.242 182 R C 2.300 178.598 176.300 -0.004 0.000 1.142 182 R CA 1.560 57.658 56.100 -0.003 0.000 0.960 182 R CB -0.739 29.559 30.300 -0.003 0.000 0.858 182 R HN 0.410 nan 8.270 nan 0.000 0.439 183 A N 1.026 123.841 122.820 -0.008 0.000 1.978 183 A HA -0.130 4.193 4.320 0.006 0.000 0.220 183 A C 2.106 179.686 177.584 -0.007 0.000 1.170 183 A CA 1.115 53.146 52.037 -0.009 0.000 0.636 183 A CB -0.409 18.583 19.000 -0.013 0.000 0.810 183 A HN 0.233 nan 8.150 nan 0.000 0.448 184 L N -1.477 119.742 121.223 -0.007 0.000 2.610 184 L HA 0.146 4.489 4.340 0.006 0.000 0.232 184 L C 1.601 178.470 176.870 -0.000 0.000 1.149 184 L CA 0.675 55.512 54.840 -0.005 0.000 0.872 184 L CB 0.034 42.090 42.059 -0.005 0.000 0.992 184 L HN 0.618 nan 8.230 nan 0.000 0.447 185 G N -0.762 108.039 108.800 0.002 0.000 2.141 185 G HA2 -0.225 3.738 3.960 0.006 0.000 0.231 185 G HA3 -0.225 3.738 3.960 0.006 0.000 0.231 185 G C 0.305 175.213 174.900 0.013 0.000 0.984 185 G CA -0.052 45.052 45.100 0.007 0.000 0.660 185 G HN 0.493 nan 8.290 nan 0.000 0.525 186 A N 0.077 122.904 122.820 0.012 0.000 2.322 186 A HA 0.660 4.984 4.320 0.006 0.000 0.269 186 A C 0.476 178.070 177.584 0.017 0.000 1.094 186 A CA -0.185 51.862 52.037 0.018 0.000 0.807 186 A CB 0.430 19.440 19.000 0.016 0.000 1.047 186 A HN 0.442 nan 8.150 nan 0.000 0.487 187 E N 0.753 120.966 120.200 0.021 0.000 2.249 187 E HA 0.458 4.811 4.350 0.006 0.000 0.280 187 E C -1.360 175.251 176.600 0.019 0.000 1.016 187 E CA -0.404 56.008 56.400 0.020 0.000 0.830 187 E CB 1.344 31.058 29.700 0.023 0.000 1.081 187 E HN 0.399 nan 8.360 nan 0.000 0.395 188 I N 1.664 122.243 120.570 0.016 0.000 2.406 188 I HA 0.175 4.349 4.170 0.006 0.000 0.290 188 I C -0.554 175.574 176.117 0.018 0.000 0.999 188 I CA -0.870 60.440 61.300 0.016 0.000 1.124 188 I CB 1.861 39.868 38.000 0.012 0.000 1.289 188 I HN 0.202 nan 8.210 nan 0.000 0.441 189 V N 6.163 126.090 119.914 0.021 0.000 2.376 189 V HA 0.488 4.612 4.120 0.006 0.000 0.287 189 V C 0.050 176.160 176.094 0.026 0.000 1.015 189 V CA -0.847 61.467 62.300 0.023 0.000 0.834 189 V CB 1.313 33.151 31.823 0.026 0.000 1.001 189 V HN 0.534 nan 8.190 nan 0.000 0.428 190 R N 2.161 122.675 120.500 0.024 0.000 2.340 190 R HA 0.319 4.662 4.340 0.006 0.000 0.300 190 R C 0.170 176.487 176.300 0.028 0.000 1.069 190 R CA -0.276 55.841 56.100 0.027 0.000 0.984 190 R CB 1.144 31.456 30.300 0.021 0.000 1.003 190 R HN 0.574 nan 8.270 nan 0.000 0.459 191 T N 6.595 121.173 114.554 0.040 0.000 2.848 191 T HA 0.099 4.453 4.350 0.006 0.000 0.283 191 T C -1.342 173.365 174.700 0.012 0.000 0.919 191 T CA -1.263 60.855 62.100 0.030 0.000 1.071 191 T CB 0.648 69.552 68.868 0.060 0.000 0.912 191 T HN 0.290 nan 8.240 nan 0.000 0.570 192 P HA -0.054 nan 4.420 nan 0.000 0.213 192 P C 0.381 177.677 177.300 -0.005 0.000 1.176 192 P CA 1.217 64.317 63.100 0.001 0.000 0.919 192 P CB 0.311 32.013 31.700 0.003 0.000 0.791 202 S N -0.959 114.651 115.700 -0.151 0.000 2.612 202 S HA -0.034 4.439 4.470 0.006 0.000 0.236 202 S C 1.104 175.551 174.600 -0.255 0.000 1.395 202 S CA 0.752 58.756 58.200 -0.327 0.000 1.010 202 S CB -0.160 62.787 63.200 -0.422 0.000 0.829 202 S HN 0.581 nan 8.310 nan 0.000 0.491 203 H N -0.589 118.430 119.070 -0.085 0.000 2.436 203 H HA 0.125 4.684 4.556 0.006 0.000 0.294 203 H C 1.957 177.210 175.328 -0.125 0.000 1.048 203 H CA 1.414 57.411 56.048 -0.086 0.000 1.353 203 H CB -0.637 29.076 29.762 -0.082 0.000 1.414 203 H HN 0.241 nan 8.280 nan 0.000 0.536 204 V N -0.091 119.748 119.914 -0.125 0.000 2.672 204 V HA 0.091 4.214 4.120 0.006 0.000 0.242 204 V C 2.745 178.747 176.094 -0.154 0.000 1.059 204 V CA 0.961 63.085 62.300 -0.292 0.000 1.081 204 V CB -0.844 30.580 31.823 -0.664 0.000 0.752 204 V HN 0.442 nan 8.190 nan 0.000 0.472 205 G N 1.410 110.170 108.800 -0.066 0.000 2.679 205 G HA2 -0.309 3.655 3.960 0.006 0.000 0.222 205 G HA3 -0.309 3.655 3.960 0.006 0.000 0.222 205 G C 1.613 176.555 174.900 0.070 0.000 1.164 205 G CA 1.997 47.125 45.100 0.048 0.000 0.769 205 G HN 0.386 nan 8.290 nan 0.000 0.610 206 V N 1.279 121.210 119.914 0.028 0.000 2.407 206 V HA -0.079 4.044 4.120 0.006 0.000 0.248 206 V C 3.237 179.368 176.094 0.061 0.000 1.055 206 V CA 2.175 64.500 62.300 0.042 0.000 1.049 206 V CB -0.988 30.852 31.823 0.028 0.000 0.662 206 V HN 0.566 nan 8.190 nan 0.000 0.455 207 A N -0.880 121.966 122.820 0.044 0.000 1.854 207 A HA -0.159 4.165 4.320 0.006 0.000 0.214 207 A C 1.942 179.637 177.584 0.185 0.000 1.192 207 A CA 1.382 53.459 52.037 0.067 0.000 0.611 207 A CB -0.783 18.216 19.000 -0.001 0.000 0.832 207 A HN 0.578 nan 8.150 nan 0.000 0.442 208 W N 0.516 121.841 121.300 0.041 0.000 2.364 208 W HA -0.042 4.622 4.660 0.005 0.000 0.281 208 W C 2.309 178.841 176.519 0.021 0.000 1.219 208 W CA 1.077 58.443 57.345 0.034 0.000 1.220 208 W CB -0.430 29.053 29.460 0.038 0.000 1.127 208 W HN 0.356 nan 8.180 nan 0.000 0.556 209 R N -0.725 119.919 120.500 0.240 0.000 2.276 209 R HA 0.072 4.415 4.340 0.006 0.000 0.196 209 R C 2.029 178.385 176.300 0.094 0.000 0.961 209 R CA 0.276 56.457 56.100 0.135 0.000 1.024 209 R CB -0.291 30.072 30.300 0.103 0.000 0.940 209 R HN 0.228 nan 8.270 nan 0.000 0.480 210 L N 0.392 121.676 121.223 0.102 0.000 2.202 210 L HA -0.008 4.335 4.340 0.006 0.000 0.205 210 L C 2.367 179.271 176.870 0.056 0.000 1.083 210 L CA 0.709 55.589 54.840 0.067 0.000 0.790 210 L CB -0.208 41.888 42.059 0.061 0.000 0.942 210 L HN 0.050 nan 8.230 nan 0.000 0.452 211 K N 0.251 120.701 120.400 0.082 0.000 2.362 211 K HA -0.196 4.127 4.320 0.006 0.000 0.202 211 K C 1.349 177.953 176.600 0.007 0.000 1.045 211 K CA 1.150 57.465 56.287 0.047 0.000 0.936 211 K CB 0.151 32.707 32.500 0.093 0.000 0.747 211 K HN 0.405 nan 8.250 nan 0.000 0.467 212 N N 0.096 118.808 118.700 0.019 0.000 2.513 212 N HA -0.064 4.680 4.740 0.006 0.000 0.196 212 N C 1.328 176.838 175.510 0.000 0.000 1.041 212 N CA 0.437 53.488 53.050 0.000 0.000 0.916 212 N CB -0.151 38.339 38.487 0.004 0.000 1.172 212 N HN 0.124 nan 8.380 nan 0.000 0.444 213 E N 1.327 121.534 120.200 0.012 0.000 2.108 213 E HA -0.138 4.216 4.350 0.006 0.000 0.203 213 E C 0.644 177.246 176.600 0.003 0.000 1.022 213 E CA 0.927 57.333 56.400 0.010 0.000 0.823 213 E CB -0.207 29.504 29.700 0.018 0.000 0.744 213 E HN 0.431 nan 8.360 nan 0.000 0.456 214 I N 2.274 122.845 120.570 0.001 0.000 2.315 214 I HA 0.137 4.310 4.170 0.006 0.000 0.291 214 I C -1.971 174.130 176.117 -0.026 0.000 1.006 214 I CA -2.235 59.061 61.300 -0.007 0.000 1.265 214 I CB 1.259 39.258 38.000 -0.001 0.000 1.387 214 I HN -0.190 nan 8.210 nan 0.000 0.475 215 P HA -0.088 nan 4.420 nan 0.000 0.295 215 P C 0.602 177.858 177.300 -0.075 0.000 1.300 215 P CA 0.051 63.124 63.100 -0.046 0.000 0.801 215 P CB 0.175 31.857 31.700 -0.031 0.000 1.420 216 N N -1.999 116.649 118.700 -0.086 0.000 1.842 216 N HA -0.206 4.537 4.740 0.006 0.000 0.226 216 N C -0.298 175.076 175.510 -0.225 0.000 1.400 216 N CA 0.801 53.773 53.050 -0.130 0.000 0.833 216 N CB -0.755 37.690 38.487 -0.069 0.000 1.340 216 N HN 0.235 nan 8.380 nan 0.000 0.661 217 S N 0.087 115.675 115.700 -0.188 0.000 2.553 217 S HA -0.081 4.393 4.470 0.006 0.000 0.293 217 S C 0.194 174.582 174.600 -0.354 0.000 1.296 217 S CA 0.509 58.609 58.200 -0.168 0.000 1.046 217 S CB 0.382 63.535 63.200 -0.078 0.000 0.810 217 S HN 0.229 nan 8.310 nan 0.000 0.505 218 H N 1.452 120.525 119.070 0.006 0.000 3.059 218 H HA 0.296 4.855 4.556 0.006 0.000 0.302 218 H C -0.597 174.751 175.328 0.034 0.000 1.264 218 H CA -0.406 55.645 56.048 0.006 0.000 1.615 218 H CB 0.230 29.966 29.762 -0.043 0.000 1.795 218 H HN 0.448 nan 8.280 nan 0.000 0.556 219 I N 4.344 125.033 120.570 0.198 0.000 2.452 219 I HA 0.039 4.213 4.170 0.006 0.000 0.287 219 I C 0.271 176.477 176.117 0.149 0.000 1.079 219 I CA 0.080 61.477 61.300 0.162 0.000 1.387 219 I CB 0.621 38.739 38.000 0.197 0.000 1.404 219 I HN 0.221 nan 8.210 nan 0.000 0.522 220 L N 6.531 127.816 121.223 0.104 0.000 2.309 220 L HA 0.399 4.743 4.340 0.006 0.000 0.282 220 L C -0.591 176.321 176.870 0.069 0.000 1.036 220 L CA -0.402 54.483 54.840 0.074 0.000 0.806 220 L CB 1.547 43.633 42.059 0.046 0.000 1.220 220 L HN 0.522 nan 8.230 nan 0.000 0.429 221 D N 0.669 121.110 120.400 0.068 0.000 2.549 221 D HA 0.158 4.802 4.640 0.006 0.000 0.251 221 D C 0.768 177.071 176.300 0.005 0.000 1.153 221 D CA -0.464 53.579 54.000 0.071 0.000 0.861 221 D CB 1.416 42.303 40.800 0.144 0.000 1.207 221 D HN 0.525 nan 8.370 nan 0.000 0.543 222 Q N 2.354 122.094 119.800 -0.099 0.000 2.170 222 Q HA -0.217 4.127 4.340 0.006 0.000 0.203 222 Q C 0.516 176.330 176.000 -0.310 0.000 0.976 222 Q CA 1.337 56.982 55.803 -0.264 0.000 0.858 222 Q CB -0.269 28.191 28.738 -0.463 0.000 0.907 222 Q HN 0.604 nan 8.270 nan 0.000 0.433 223 Y N 0.196 120.484 120.300 -0.020 0.000 2.490 223 Y HA 0.131 4.684 4.550 0.006 0.000 0.281 223 Y C 2.262 178.175 175.900 0.023 0.000 1.174 223 Y CA 0.537 58.618 58.100 -0.032 0.000 1.295 223 Y CB 0.402 38.837 38.460 -0.041 0.000 1.062 223 Y HN 0.190 nan 8.280 nan 0.000 0.522 224 R N -0.336 120.255 120.500 0.151 0.000 2.646 224 R HA 0.065 4.409 4.340 0.006 0.000 0.226 224 R C -0.461 175.891 176.300 0.085 0.000 0.928 224 R CA 0.174 56.355 56.100 0.135 0.000 1.010 224 R CB -0.365 30.037 30.300 0.170 0.000 1.516 224 R HN 0.124 nan 8.270 nan 0.000 0.621 225 N N 1.461 120.196 118.700 0.058 0.000 2.458 225 N HA 0.155 4.899 4.740 0.006 0.000 0.270 225 N C 0.757 176.268 175.510 0.003 0.000 1.102 225 N CA 0.815 53.887 53.050 0.037 0.000 0.967 225 N CB 1.865 40.370 38.487 0.029 0.000 1.078 225 N HN 0.245 nan 8.380 nan 0.000 0.471 226 A N 3.493 126.317 122.820 0.007 0.000 1.958 226 A HA -0.230 4.093 4.320 0.006 0.000 0.221 226 A C 2.091 179.622 177.584 -0.089 0.000 1.178 226 A CA 2.322 54.337 52.037 -0.037 0.000 0.642 226 A CB -0.740 18.261 19.000 0.002 0.000 0.816 226 A HN 0.787 nan 8.150 nan 0.000 0.453 227 S N 0.629 116.290 115.700 -0.064 0.000 2.402 227 S HA -0.266 4.207 4.470 0.006 0.000 0.233 227 S C 1.880 176.414 174.600 -0.110 0.000 1.030 227 S CA 1.449 59.599 58.200 -0.083 0.000 1.003 227 S CB -0.632 62.532 63.200 -0.060 0.000 0.813 227 S HN 0.810 nan 8.310 nan 0.000 0.477 228 N N 2.383 121.024 118.700 -0.099 0.000 2.043 228 N HA -0.054 4.690 4.740 0.006 0.000 0.193 228 N C -1.178 174.276 175.510 -0.094 0.000 1.037 228 N CA 1.522 54.505 53.050 -0.112 0.000 0.851 228 N CB -1.292 37.145 38.487 -0.084 0.000 1.027 228 N HN 0.171 nan 8.380 nan 0.000 0.422 229 P HA -0.067 nan 4.420 nan 0.000 0.215 229 P C 1.807 179.081 177.300 -0.043 0.000 1.157 229 P CA 0.946 64.021 63.100 -0.042 0.000 0.863 229 P CB -0.080 31.549 31.700 -0.117 0.000 0.787 230 L N -1.112 120.041 121.223 -0.118 0.000 2.079 230 L HA -0.223 4.120 4.340 0.006 0.000 0.210 230 L C 2.334 179.202 176.870 -0.004 0.000 1.081 230 L CA 1.724 56.506 54.840 -0.097 0.000 0.752 230 L CB -0.953 40.981 42.059 -0.209 0.000 0.896 230 L HN -0.032 nan 8.230 nan 0.000 0.433 231 A N -1.165 121.592 122.820 -0.105 0.000 1.930 231 A HA -0.221 4.103 4.320 0.006 0.000 0.217 231 A C 1.998 179.515 177.584 -0.112 0.000 1.175 231 A CA 1.272 53.221 52.037 -0.145 0.000 0.627 231 A CB -0.668 18.167 19.000 -0.275 0.000 0.815 231 A HN 0.440 nan 8.150 nan 0.000 0.443 232 H N -2.781 116.295 119.070 0.011 0.000 2.495 232 H HA -0.070 4.489 4.556 0.006 0.000 0.287 232 H C 1.757 177.110 175.328 0.042 0.000 1.033 232 H CA 1.518 57.569 56.048 0.005 0.000 1.307 232 H CB -0.257 29.495 29.762 -0.016 0.000 1.401 232 H HN 0.721 nan 8.280 nan 0.000 0.555 233 Y N 1.833 122.147 120.300 0.024 0.000 2.153 233 Y HA -0.111 4.442 4.550 0.005 0.000 0.289 233 Y C 1.920 177.829 175.900 0.014 0.000 1.119 233 Y CA 1.197 59.291 58.100 -0.010 0.000 1.116 233 Y CB -0.072 38.365 38.460 -0.039 0.000 1.004 233 Y HN -0.045 nan 8.280 nan 0.000 0.501 234 D N -0.890 119.583 120.400 0.122 0.000 2.084 234 D HA -0.138 4.506 4.640 0.006 0.000 0.194 234 D C 1.750 178.030 176.300 -0.034 0.000 0.990 234 D CA 2.264 56.284 54.000 0.032 0.000 0.826 234 D CB -0.247 40.627 40.800 0.123 0.000 0.971 234 D HN 0.362 nan 8.370 nan 0.000 0.453 235 T N -1.359 113.187 114.554 -0.012 0.000 2.955 235 T HA 0.071 4.425 4.350 0.006 0.000 0.251 235 T C 1.654 176.349 174.700 -0.009 0.000 1.002 235 T CA 0.256 62.343 62.100 -0.021 0.000 0.970 235 T CB 0.552 69.407 68.868 -0.022 0.000 1.091 235 T HN 0.010 nan 8.240 nan 0.000 0.495 236 T N 1.468 116.040 114.554 0.030 0.000 3.044 236 T HA 0.301 4.654 4.350 0.006 0.000 0.255 236 T C 2.259 176.961 174.700 0.004 0.000 1.073 236 T CA 0.733 62.867 62.100 0.056 0.000 1.125 236 T CB -0.046 68.952 68.868 0.217 0.000 0.908 236 T HN 0.327 nan 8.240 nan 0.000 0.480 237 A N 2.305 125.118 122.820 -0.012 0.000 1.826 237 A HA -0.079 4.245 4.320 0.006 0.000 0.214 237 A C 2.063 179.600 177.584 -0.079 0.000 1.212 237 A CA 1.478 53.481 52.037 -0.057 0.000 0.605 237 A CB -0.931 18.011 19.000 -0.098 0.000 0.861 237 A HN 0.268 nan 8.150 nan 0.000 0.447 238 D N -0.147 120.190 120.400 -0.106 0.000 2.157 238 D HA -0.193 4.451 4.640 0.006 0.000 0.191 238 D C 1.908 178.167 176.300 -0.068 0.000 1.004 238 D CA 1.746 55.689 54.000 -0.096 0.000 0.854 238 D CB -0.457 40.282 40.800 -0.101 0.000 0.936 238 D HN 0.647 nan 8.370 nan 0.000 0.446 239 E N -0.011 120.155 120.200 -0.057 0.000 2.065 239 E HA -0.208 4.146 4.350 0.006 0.000 0.201 239 E C 2.437 179.004 176.600 -0.055 0.000 1.016 239 E CA 0.827 57.196 56.400 -0.052 0.000 0.818 239 E CB -0.215 29.457 29.700 -0.047 0.000 0.749 239 E HN 0.349 nan 8.360 nan 0.000 0.453 240 I N 0.972 121.509 120.570 -0.056 0.000 2.127 240 I HA -0.306 3.867 4.170 0.006 0.000 0.241 240 I C 2.380 178.465 176.117 -0.053 0.000 1.075 240 I CA 1.157 62.423 61.300 -0.056 0.000 1.334 240 I CB -0.222 37.744 38.000 -0.056 0.000 1.040 240 I HN 0.138 nan 8.210 nan 0.000 0.405 241 L N -0.089 121.101 121.223 -0.054 0.000 2.362 241 L HA -0.196 4.147 4.340 0.006 0.000 0.219 241 L C 2.507 179.350 176.870 -0.045 0.000 1.134 241 L CA 0.863 55.673 54.840 -0.049 0.000 0.807 241 L CB -0.455 41.571 42.059 -0.054 0.000 0.927 241 L HN 0.428 nan 8.230 nan 0.000 0.447 242 Q N -0.241 119.530 119.800 -0.048 0.000 2.107 242 Q HA -0.121 4.223 4.340 0.006 0.000 0.195 242 Q C 2.088 178.063 176.000 -0.042 0.000 0.964 242 Q CA 0.896 56.673 55.803 -0.043 0.000 0.833 242 Q CB 0.163 28.875 28.738 -0.044 0.000 0.910 242 Q HN 0.552 nan 8.270 nan 0.000 0.465 243 Q N -0.685 119.087 119.800 -0.047 0.000 2.234 243 Q HA -0.131 4.213 4.340 0.006 0.000 0.206 243 Q C 1.873 177.848 176.000 -0.042 0.000 0.980 243 Q CA 1.115 56.889 55.803 -0.048 0.000 0.869 243 Q CB 0.011 28.714 28.738 -0.058 0.000 0.912 243 Q HN 0.351 nan 8.270 nan 0.000 0.436 244 C N 0.649 119.925 119.300 -0.040 0.000 2.626 244 C HA 0.046 4.510 4.460 0.006 0.000 0.266 244 C C 0.482 175.455 174.990 -0.029 0.000 1.317 244 C CA -0.348 58.650 59.018 -0.034 0.000 1.716 244 C CB -0.704 27.015 27.740 -0.035 0.000 1.819 244 C HN 0.556 nan 8.230 nan 0.000 0.578 245 D N -0.659 119.723 120.400 -0.030 0.000 3.079 245 D HA -0.202 4.441 4.640 0.006 0.000 0.214 245 D C 1.385 177.671 176.300 -0.024 0.000 1.145 245 D CA 1.414 55.399 54.000 -0.026 0.000 0.958 245 D CB -1.154 39.633 40.800 -0.022 0.000 1.117 245 D HN 0.711 nan 8.370 nan 0.000 0.416 246 G N -0.169 108.615 108.800 -0.027 0.000 2.268 246 G HA2 -0.345 3.618 3.960 0.006 0.000 0.240 246 G HA3 -0.345 3.618 3.960 0.006 0.000 0.240 246 G C 0.301 175.189 174.900 -0.020 0.000 1.010 246 G CA 0.600 45.686 45.100 -0.024 0.000 0.618 246 G HN 0.292 nan 8.290 nan 0.000 0.516 247 K N 1.155 121.543 120.400 -0.019 0.000 2.150 247 K HA 0.690 5.014 4.320 0.006 0.000 0.261 247 K C 0.133 176.722 176.600 -0.018 0.000 1.127 247 K CA 0.043 56.320 56.287 -0.015 0.000 0.989 247 K CB 0.542 33.033 32.500 -0.014 0.000 1.475 247 K HN 0.428 nan 8.250 nan 0.000 0.391 248 L N 0.980 122.192 121.223 -0.018 0.000 2.319 248 L HA 0.374 4.717 4.340 0.006 0.000 0.267 248 L C -0.327 176.533 176.870 -0.016 0.000 1.011 248 L CA -0.292 54.535 54.840 -0.021 0.000 0.818 248 L CB 2.168 44.212 42.059 -0.025 0.000 1.316 248 L HN 0.569 nan 8.230 nan 0.000 0.432 249 D N 1.310 121.699 120.400 -0.018 0.000 2.399 249 D HA 0.267 4.910 4.640 0.006 0.000 0.269 249 D C -0.503 175.787 176.300 -0.017 0.000 1.105 249 D CA 0.084 54.076 54.000 -0.014 0.000 0.844 249 D CB 1.154 41.948 40.800 -0.011 0.000 1.372 249 D HN 0.264 nan 8.370 nan 0.000 0.517 250 M N 1.443 121.027 119.600 -0.026 0.000 2.426 250 M HA 0.368 4.851 4.480 0.006 0.000 0.289 250 M C -2.436 173.834 176.300 -0.049 0.000 1.168 250 M CA -0.682 54.598 55.300 -0.034 0.000 0.933 250 M CB 2.223 34.803 32.600 -0.033 0.000 1.750 250 M HN -0.088 nan 8.290 nan 0.000 0.494 251 L N 5.244 126.431 121.223 -0.061 0.000 2.439 251 L HA 0.794 5.138 4.340 0.006 0.000 0.270 251 L C -1.808 175.003 176.870 -0.098 0.000 0.972 251 L CA -0.681 54.113 54.840 -0.076 0.000 0.836 251 L CB 2.007 44.021 42.059 -0.074 0.000 1.255 251 L HN 0.613 nan 8.230 nan 0.000 0.404 252 V N 3.868 123.717 119.914 -0.108 0.000 2.532 252 V HA 0.925 5.048 4.120 0.006 0.000 0.295 252 V C 0.127 176.143 176.094 -0.130 0.000 1.041 252 V CA -0.235 61.987 62.300 -0.130 0.000 0.926 252 V CB 1.365 33.095 31.823 -0.155 0.000 0.992 252 V HN 0.883 nan 8.190 nan 0.000 0.457 253 A N 2.808 125.542 122.820 -0.143 0.000 2.549 253 A HA 0.817 5.141 4.320 0.006 0.000 0.297 253 A C -0.323 177.192 177.584 -0.114 0.000 1.061 253 A CA -0.575 51.382 52.037 -0.133 0.000 0.690 253 A CB 1.843 20.753 19.000 -0.150 0.000 1.287 253 A HN 0.916 nan 8.150 nan 0.000 0.402 254 S N 0.161 115.810 115.700 -0.086 0.000 2.585 254 S HA 0.703 5.177 4.470 0.006 0.000 0.277 254 S C -0.242 174.347 174.600 -0.019 0.000 1.241 254 S CA -0.605 57.566 58.200 -0.048 0.000 1.041 254 S CB 1.325 64.497 63.200 -0.048 0.000 0.987 254 S HN 1.127 nan 8.310 nan 0.000 0.512 255 V N 1.682 121.625 119.914 0.049 0.000 2.531 255 V HA 0.768 4.891 4.120 0.006 0.000 0.301 255 V C 0.740 176.910 176.094 0.127 0.000 1.034 255 V CA -0.306 62.054 62.300 0.099 0.000 0.865 255 V CB 1.043 33.003 31.823 0.229 0.000 0.995 255 V HN 1.091 nan 8.190 nan 0.000 0.424 256 G N 2.301 111.158 108.800 0.094 0.000 2.543 256 G HA2 0.150 4.114 3.960 0.006 0.000 0.202 256 G HA3 0.150 4.114 3.960 0.006 0.000 0.202 256 G C 1.245 176.191 174.900 0.077 0.000 1.897 256 G CA 0.791 45.957 45.100 0.109 0.000 0.726 256 G HN 0.673 nan 8.290 nan 0.000 0.804 257 T N -1.368 113.158 114.554 -0.045 0.000 2.929 257 T HA 0.283 4.637 4.350 0.006 0.000 0.271 257 T C 1.980 176.688 174.700 0.014 0.000 1.085 257 T CA 1.475 63.508 62.100 -0.111 0.000 1.125 257 T CB -0.127 68.516 68.868 -0.375 0.000 0.874 257 T HN 1.924 nan 8.240 nan 0.000 0.494 258 G N 0.264 109.083 108.800 0.031 0.000 2.234 258 G HA2 -0.179 3.784 3.960 0.006 0.000 0.235 258 G HA3 -0.179 3.784 3.960 0.006 0.000 0.235 258 G C 1.160 176.066 174.900 0.010 0.000 0.997 258 G CA 0.242 45.379 45.100 0.061 0.000 0.623 258 G HN 0.884 nan 8.290 nan 0.000 0.514 259 G N 1.059 109.860 108.800 0.001 0.000 2.912 259 G HA2 -0.151 3.812 3.960 0.006 0.000 0.214 259 G HA3 -0.151 3.812 3.960 0.006 0.000 0.214 259 G C 2.176 177.086 174.900 0.016 0.000 1.341 259 G CA 3.888 49.021 45.100 0.056 0.000 0.794 259 G HN 1.815 nan 8.290 nan 0.000 0.691 260 T N -0.414 114.000 114.554 -0.233 0.000 2.684 260 T HA -0.298 4.056 4.350 0.006 0.000 0.267 260 T C 2.401 176.938 174.700 -0.273 0.000 1.032 260 T CA 2.053 63.743 62.100 -0.684 0.000 1.155 260 T CB -0.345 68.089 68.868 -0.724 0.000 0.857 260 T HN 0.354 nan 8.240 nan 0.000 0.457 261 I N 0.736 121.203 120.570 -0.172 0.000 2.277 261 I HA -0.106 4.068 4.170 0.006 0.000 0.243 261 I C 2.620 178.676 176.117 -0.102 0.000 1.094 261 I CA 1.506 62.724 61.300 -0.137 0.000 1.393 261 I CB -0.335 37.575 38.000 -0.151 0.000 1.078 261 I HN 0.264 nan 8.210 nan 0.000 0.417 262 T N 0.581 115.091 114.554 -0.073 0.000 2.684 262 T HA -0.151 4.202 4.350 0.006 0.000 0.267 262 T C 1.691 176.321 174.700 -0.118 0.000 1.036 262 T CA 1.560 63.608 62.100 -0.086 0.000 1.148 262 T CB -0.946 67.886 68.868 -0.059 0.000 0.863 262 T HN 0.627 nan 8.240 nan 0.000 0.436 263 G N 1.197 109.968 108.800 -0.048 0.000 2.433 263 G HA2 -0.136 3.827 3.960 0.006 0.000 0.216 263 G HA3 -0.136 3.827 3.960 0.006 0.000 0.216 263 G C 1.503 176.457 174.900 0.089 0.000 1.186 263 G CA 0.611 45.730 45.100 0.033 0.000 0.779 263 G HN 0.522 nan 8.290 nan 0.000 0.543 264 I N 1.229 121.810 120.570 0.020 0.000 2.546 264 I HA -0.012 4.161 4.170 0.006 0.000 0.255 264 I C 3.109 179.217 176.117 -0.015 0.000 1.163 264 I CA 0.637 61.936 61.300 -0.002 0.000 1.457 264 I CB -0.041 37.928 38.000 -0.053 0.000 1.092 264 I HN 0.242 nan 8.210 nan 0.000 0.434 265 A N 1.025 123.818 122.820 -0.045 0.000 1.897 265 A HA -0.105 4.219 4.320 0.006 0.000 0.215 265 A C 2.395 179.965 177.584 -0.023 0.000 1.181 265 A CA 0.955 52.966 52.037 -0.042 0.000 0.620 265 A CB -0.378 18.581 19.000 -0.067 0.000 0.821 265 A HN 0.257 nan 8.150 nan 0.000 0.443 266 R N -0.667 119.753 120.500 -0.133 0.000 2.120 266 R HA -0.129 4.215 4.340 0.006 0.000 0.234 266 R C 2.173 178.567 176.300 0.157 0.000 1.123 266 R CA 1.620 57.540 56.100 -0.300 0.000 0.975 266 R CB -0.131 29.584 30.300 -0.975 0.000 0.866 266 R HN 0.406 nan 8.270 nan 0.000 0.446 267 K N 0.630 121.178 120.400 0.248 0.000 2.137 267 K HA -0.033 4.290 4.320 0.006 0.000 0.202 267 K C 1.705 178.336 176.600 0.050 0.000 1.052 267 K CA 0.850 57.204 56.287 0.111 0.000 0.961 267 K CB -0.125 32.228 32.500 -0.246 0.000 0.741 267 K HN -0.045 nan 8.250 nan 0.000 0.452 268 L N 1.231 122.477 121.223 0.038 0.000 2.093 268 L HA -0.003 4.340 4.340 0.006 0.000 0.208 268 L C 1.742 178.648 176.870 0.060 0.000 1.085 268 L CA 1.703 56.556 54.840 0.023 0.000 0.755 268 L CB -0.262 41.797 42.059 -0.000 0.000 0.904 268 L HN 0.110 nan 8.230 nan 0.000 0.435 269 K N -0.908 119.559 120.400 0.111 0.000 2.418 269 K HA -0.041 4.282 4.320 0.006 0.000 0.195 269 K C 1.597 178.298 176.600 0.168 0.000 1.035 269 K CA 0.530 56.902 56.287 0.142 0.000 1.003 269 K CB 0.218 32.837 32.500 0.199 0.000 0.793 269 K HN 0.431 nan 8.250 nan 0.000 0.494 270 E N 0.254 120.571 120.200 0.194 0.000 2.127 270 E HA 0.001 4.354 4.350 0.006 0.000 0.191 270 E C 1.572 178.229 176.600 0.096 0.000 0.964 270 E CA 0.509 57.017 56.400 0.180 0.000 0.832 270 E CB 0.422 30.276 29.700 0.258 0.000 0.790 270 E HN 0.048 nan 8.360 nan 0.000 0.465 271 K N -0.364 120.078 120.400 0.069 0.000 2.308 271 K HA 0.146 4.469 4.320 0.006 0.000 0.197 271 K C 0.781 177.392 176.600 0.019 0.000 1.049 271 K CA 0.246 56.549 56.287 0.026 0.000 0.991 271 K CB 0.709 33.204 32.500 -0.007 0.000 0.836 271 K HN 0.032 nan 8.250 nan 0.000 0.500 272 C N 2.517 121.833 119.300 0.026 0.000 2.975 272 C HA 0.337 4.801 4.460 0.006 0.000 0.234 272 C C -1.723 173.284 174.990 0.028 0.000 1.666 272 C CA -1.875 57.153 59.018 0.017 0.000 1.534 272 C CB -0.396 27.346 27.740 0.003 0.000 2.642 272 C HN 0.117 nan 8.230 nan 0.000 0.516 273 P HA -0.157 nan 4.420 nan 0.000 0.220 273 P C 1.657 178.974 177.300 0.028 0.000 1.155 273 P CA 2.193 65.318 63.100 0.042 0.000 0.880 273 P CB -0.034 31.691 31.700 0.042 0.000 0.790 274 G N -1.760 107.052 108.800 0.019 0.000 2.601 274 G HA2 -0.218 3.746 3.960 0.006 0.000 0.214 274 G HA3 -0.218 3.746 3.960 0.006 0.000 0.214 274 G C 0.360 175.265 174.900 0.008 0.000 1.132 274 G CA 0.100 45.208 45.100 0.012 0.000 0.761 274 G HN 0.400 nan 8.290 nan 0.000 0.550 275 C N 1.337 120.642 119.300 0.008 0.000 2.319 275 C HA 0.615 5.078 4.460 0.006 0.000 0.335 275 C C 0.687 175.676 174.990 -0.003 0.000 1.274 275 C CA -1.530 57.487 59.018 -0.002 0.000 1.806 275 C CB 0.316 28.051 27.740 -0.008 0.000 2.329 275 C HN 0.397 nan 8.230 nan 0.000 0.524 276 R N 5.157 125.651 120.500 -0.010 0.000 2.490 276 R HA 0.429 4.773 4.340 0.006 0.000 0.280 276 R C -0.565 175.713 176.300 -0.037 0.000 1.077 276 R CA -0.205 55.886 56.100 -0.014 0.000 1.065 276 R CB 0.624 30.920 30.300 -0.006 0.000 1.003 276 R HN 0.611 nan 8.270 nan 0.000 0.470 277 I N 5.416 125.954 120.570 -0.054 0.000 2.428 277 I HA 0.258 4.432 4.170 0.006 0.000 0.279 277 I C 0.253 176.272 176.117 -0.163 0.000 1.040 277 I CA -0.547 60.692 61.300 -0.102 0.000 1.171 277 I CB 0.593 38.531 38.000 -0.104 0.000 1.312 277 I HN 0.357 nan 8.210 nan 0.000 0.470 278 I N 3.857 124.338 120.570 -0.147 0.000 2.797 278 I HA 0.661 4.835 4.170 0.006 0.000 0.310 278 I C 0.831 176.783 176.117 -0.275 0.000 0.990 278 I CA -0.362 60.846 61.300 -0.154 0.000 1.228 278 I CB 1.743 39.732 38.000 -0.019 0.000 1.406 278 I HN 0.517 nan 8.210 nan 0.000 0.534 279 G N 2.471 111.071 108.800 -0.333 0.000 2.638 279 G HA2 0.583 4.546 3.960 0.006 0.000 0.302 279 G HA3 0.583 4.546 3.960 0.006 0.000 0.302 279 G C -1.471 173.404 174.900 -0.041 0.000 1.365 279 G CA -0.323 44.551 45.100 -0.377 0.000 0.987 279 G HN 0.301 nan 8.290 nan 0.000 0.495 280 V N 1.422 121.338 119.914 0.003 0.000 2.398 280 V HA 0.535 4.658 4.120 0.006 0.000 0.286 280 V C -0.763 175.404 176.094 0.121 0.000 1.026 280 V CA -0.534 61.803 62.300 0.062 0.000 0.868 280 V CB 1.595 33.388 31.823 -0.050 0.000 0.982 280 V HN 0.811 nan 8.190 nan 0.000 0.443 281 D N 5.917 126.407 120.400 0.150 0.000 2.757 281 D HA 0.502 5.145 4.640 0.006 0.000 0.249 281 D C -2.787 173.500 176.300 -0.023 0.000 1.168 281 D CA -1.636 52.433 54.000 0.115 0.000 0.870 281 D CB 3.067 43.992 40.800 0.209 0.000 1.411 281 D HN 0.297 nan 8.370 nan 0.000 0.525 282 P HA 0.081 nan 4.420 nan 0.000 0.271 282 P C -0.484 176.680 177.300 -0.226 0.000 1.216 282 P CA -0.211 62.663 63.100 -0.377 0.000 0.776 282 P CB 0.790 31.910 31.700 -0.967 0.000 0.881 283 E N 1.221 121.319 120.200 -0.170 0.000 2.481 283 E HA 0.131 4.484 4.350 0.006 0.000 0.263 283 E C 1.225 177.881 176.600 0.093 0.000 0.992 283 E CA 1.048 57.433 56.400 -0.026 0.000 0.938 283 E CB -0.214 29.482 29.700 -0.006 0.000 0.933 283 E HN 0.836 nan 8.360 nan 0.000 0.453 284 G N 1.982 110.851 108.800 0.115 0.000 2.157 284 G HA2 -0.275 3.689 3.960 0.006 0.000 0.248 284 G HA3 -0.275 3.689 3.960 0.006 0.000 0.248 284 G C 0.275 175.292 174.900 0.196 0.000 0.979 284 G CA 0.437 45.638 45.100 0.167 0.000 0.650 284 G HN 0.539 nan 8.290 nan 0.000 0.529 285 S N -0.884 114.921 115.700 0.175 0.000 2.689 285 S HA 0.772 5.245 4.470 0.006 0.000 0.306 285 S C 0.868 175.512 174.600 0.073 0.000 1.104 285 S CA -0.013 58.287 58.200 0.167 0.000 0.973 285 S CB 1.314 64.635 63.200 0.201 0.000 1.121 285 S HN 1.325 nan 8.310 nan 0.000 0.523 286 I N 0.271 120.882 120.570 0.068 0.000 4.442 286 I HA 0.369 4.543 4.170 0.006 0.000 0.331 286 I C 0.221 176.312 176.117 -0.043 0.000 1.364 286 I CA -0.174 61.129 61.300 0.006 0.000 1.207 286 I CB 0.052 38.067 38.000 0.026 0.000 1.298 286 I HN 0.446 nan 8.210 nan 0.000 0.463 287 L N 0.478 121.704 121.223 0.006 0.000 2.511 287 L HA 0.878 5.221 4.340 0.006 0.000 0.239 287 L C 0.168 176.741 176.870 -0.494 0.000 1.400 287 L CA 0.027 54.814 54.840 -0.089 0.000 1.226 287 L CB -1.046 41.084 42.059 0.118 0.000 1.475 287 L HN 0.226 nan 8.230 nan 0.000 0.428 288 A N 1.323 123.785 122.820 -0.596 0.000 2.479 288 A HA 0.877 5.200 4.320 0.006 0.000 0.296 288 A C -0.765 176.309 177.584 -0.849 0.000 1.121 288 A CA -0.609 50.878 52.037 -0.918 0.000 0.743 288 A CB 1.603 20.376 19.000 -0.378 0.000 1.323 288 A HN 0.514 nan 8.150 nan 0.000 0.415 289 E N 0.251 119.855 120.200 -0.994 0.000 2.349 289 E HA 0.578 4.932 4.350 0.006 0.000 0.290 289 E C -2.892 173.593 176.600 -0.191 0.000 0.901 289 E CA -1.046 55.027 56.400 -0.545 0.000 0.800 289 E CB 3.155 32.556 29.700 -0.498 0.000 1.303 289 E HN 0.333 nan 8.360 nan 0.000 0.397 290 P HA -0.048 nan 4.420 nan 0.000 0.531 290 P C -0.146 177.096 177.300 -0.097 0.000 0.776 290 P CA -0.093 62.960 63.100 -0.077 0.000 1.799 290 P CB 0.439 32.111 31.700 -0.047 0.000 2.324 291 E N 2.259 122.393 120.200 -0.109 0.000 2.430 291 E HA -0.313 4.040 4.350 0.006 0.000 0.243 291 E C 1.288 177.842 176.600 -0.077 0.000 1.111 291 E CA 2.672 59.011 56.400 -0.101 0.000 1.097 291 E CB -0.298 29.360 29.700 -0.070 0.000 0.941 291 E HN 0.617 nan 8.360 nan 0.000 0.473 292 E N -0.071 120.095 120.200 -0.056 0.000 2.208 292 E HA -0.214 4.139 4.350 0.006 0.000 0.202 292 E C 2.179 178.754 176.600 -0.042 0.000 1.014 292 E CA 1.353 57.728 56.400 -0.041 0.000 0.819 292 E CB -0.416 29.265 29.700 -0.032 0.000 0.735 292 E HN 0.403 nan 8.360 nan 0.000 0.469 293 L N 0.952 122.141 121.223 -0.056 0.000 2.642 293 L HA -0.108 4.236 4.340 0.006 0.000 0.236 293 L C 1.234 178.080 176.870 -0.040 0.000 1.169 293 L CA 0.390 55.200 54.840 -0.050 0.000 0.851 293 L CB -0.435 41.586 42.059 -0.063 0.000 0.968 293 L HN 0.131 nan 8.230 nan 0.000 0.453 294 N N 0.316 118.991 118.700 -0.042 0.000 2.273 294 N HA 0.072 4.816 4.740 0.006 0.000 0.231 294 N C -0.122 175.383 175.510 -0.008 0.000 1.134 294 N CA 0.158 53.193 53.050 -0.026 0.000 0.856 294 N CB 0.614 39.080 38.487 -0.036 0.000 1.068 294 N HN 0.486 nan 8.380 nan 0.000 0.510 295 Q N 0.652 120.447 119.800 -0.007 0.000 2.563 295 Q HA 0.295 4.639 4.340 0.006 0.000 0.232 295 Q C -0.731 175.273 176.000 0.007 0.000 1.106 295 Q CA 0.017 55.820 55.803 0.000 0.000 0.913 295 Q CB 0.822 29.558 28.738 -0.003 0.000 1.175 295 Q HN -0.085 nan 8.270 nan 0.000 0.540 296 T N 0.858 115.421 114.554 0.015 0.000 2.971 296 T HA 0.041 4.394 4.350 0.006 0.000 0.304 296 T C 0.831 175.547 174.700 0.027 0.000 1.038 296 T CA -0.660 61.452 62.100 0.020 0.000 1.007 296 T CB 1.907 70.789 68.868 0.023 0.000 1.055 296 T HN 0.411 nan 8.240 nan 0.000 0.451 297 E N 1.814 122.028 120.200 0.024 0.000 2.332 297 E HA -0.236 4.117 4.350 0.006 0.000 0.223 297 E C 0.449 177.069 176.600 0.033 0.000 1.095 297 E CA 1.581 57.995 56.400 0.024 0.000 0.897 297 E CB 0.067 29.780 29.700 0.022 0.000 0.763 297 E HN 0.566 nan 8.360 nan 0.000 0.464 298 Q N 0.327 120.156 119.800 0.049 0.000 2.262 298 Q HA -0.039 4.304 4.340 0.006 0.000 0.298 298 Q C 0.954 176.996 176.000 0.070 0.000 1.083 298 Q CA 0.576 56.423 55.803 0.073 0.000 0.962 298 Q CB 0.388 29.191 28.738 0.109 0.000 1.104 298 Q HN 0.082 nan 8.270 nan 0.000 0.376 299 T N 0.759 115.340 114.554 0.046 0.000 2.983 299 T HA 0.028 4.381 4.350 0.006 0.000 0.250 299 T C 0.867 175.560 174.700 -0.011 0.000 1.037 299 T CA 1.325 63.433 62.100 0.014 0.000 1.142 299 T CB 0.381 69.243 68.868 -0.010 0.000 0.876 299 T HN 0.779 nan 8.240 nan 0.000 0.455 300 T N 0.057 114.600 114.554 -0.018 0.000 2.724 300 T HA 0.725 5.079 4.350 0.006 0.000 0.274 300 T C -1.334 173.364 174.700 -0.004 0.000 0.984 300 T CA -0.957 61.050 62.100 -0.155 0.000 1.024 300 T CB 1.717 70.489 68.868 -0.159 0.000 1.320 300 T HN 0.376 nan 8.240 nan 0.000 0.555 301 Y N -2.538 117.792 120.300 0.050 0.000 2.779 301 Y HA 0.648 5.201 4.550 0.006 0.000 0.340 301 Y C 0.291 176.258 175.900 0.111 0.000 1.252 301 Y CA -1.196 56.945 58.100 0.067 0.000 1.072 301 Y CB 0.331 38.807 38.460 0.027 0.000 1.343 301 Y HN 0.486 nan 8.280 nan 0.000 0.450 302 E N 0.378 120.823 120.200 0.408 0.000 2.340 302 E HA 0.140 4.493 4.350 0.006 0.000 0.194 302 E C 0.321 177.144 176.600 0.371 0.000 0.996 302 E CA 0.394 57.051 56.400 0.430 0.000 0.869 302 E CB 0.427 30.523 29.700 0.660 0.000 0.835 302 E HN 0.425 nan 8.360 nan 0.000 0.493 303 V N 2.148 122.205 119.914 0.238 0.000 2.963 303 V HA 0.014 4.138 4.120 0.006 0.000 0.306 303 V C 0.456 176.719 176.094 0.282 0.000 1.077 303 V CA 0.260 62.609 62.300 0.082 0.000 1.124 303 V CB 0.583 32.295 31.823 -0.183 0.000 0.987 303 V HN 0.035 nan 8.190 nan 0.000 0.487 304 E N 0.808 121.148 120.200 0.234 0.000 2.299 304 E HA 0.626 4.980 4.350 0.006 0.000 0.265 304 E C 0.836 177.559 176.600 0.204 0.000 0.911 304 E CA -0.152 56.400 56.400 0.253 0.000 0.789 304 E CB 1.758 31.621 29.700 0.272 0.000 1.246 304 E HN 0.888 nan 8.360 nan 0.000 0.427 305 G N 0.885 109.799 108.800 0.189 0.000 2.304 305 G HA2 -0.283 3.680 3.960 0.006 0.000 0.252 305 G HA3 -0.283 3.680 3.960 0.006 0.000 0.252 305 G C 0.282 175.271 174.900 0.149 0.000 1.014 305 G CA 0.621 45.811 45.100 0.150 0.000 0.619 305 G HN 0.533 nan 8.290 nan 0.000 0.525 306 I N -2.289 118.383 120.570 0.170 0.000 2.603 306 I HA 0.787 4.961 4.170 0.006 0.000 0.300 306 I C 0.563 176.837 176.117 0.262 0.000 1.017 306 I CA -0.753 60.640 61.300 0.155 0.000 1.098 306 I CB 2.012 40.042 38.000 0.050 0.000 1.279 306 I HN 1.691 nan 8.210 nan 0.000 0.437 307 G N 2.208 111.167 108.800 0.263 0.000 2.895 307 G HA2 -0.050 3.914 3.960 0.006 0.000 0.686 307 G HA3 -0.050 3.914 3.960 0.006 0.000 0.686 307 G C -1.751 173.416 174.900 0.444 0.000 1.108 307 G CA -0.668 44.643 45.100 0.352 0.000 0.761 307 G HN 0.947 nan 8.290 nan 0.000 0.611 308 Y N 0.809 121.201 120.300 0.152 0.000 2.597 308 Y HA 0.526 5.079 4.550 0.006 0.000 0.340 308 Y C 0.665 176.587 175.900 0.036 0.000 1.097 308 Y CA -0.530 57.610 58.100 0.067 0.000 1.037 308 Y CB 1.840 40.345 38.460 0.075 0.000 1.305 308 Y HN 0.667 nan 8.280 nan 0.000 0.463 309 D N 0.259 120.492 120.400 -0.277 0.000 2.340 309 D HA 0.174 4.817 4.640 0.006 0.000 0.217 309 D C -0.481 175.865 176.300 0.077 0.000 1.081 309 D CA 0.490 54.380 54.000 -0.183 0.000 0.842 309 D CB 0.032 40.609 40.800 -0.372 0.000 0.934 309 D HN 0.185 nan 8.370 nan 0.000 0.511 310 F N 0.145 120.073 119.950 -0.037 0.000 2.588 310 F HA 0.416 4.946 4.527 0.006 0.000 0.310 310 F C -0.092 175.843 175.800 0.226 0.000 1.082 310 F CA -1.693 56.360 58.000 0.088 0.000 0.929 310 F CB 2.088 41.140 39.000 0.087 0.000 1.254 310 F HN -0.346 nan 8.300 nan 0.000 0.455 311 I N 4.347 125.082 120.570 0.275 0.000 2.421 311 I HA 0.119 4.293 4.170 0.006 0.000 0.291 311 I C -2.257 173.976 176.117 0.195 0.000 1.089 311 I CA -1.674 59.732 61.300 0.177 0.000 1.354 311 I CB 0.273 38.316 38.000 0.072 0.000 1.413 311 I HN 0.121 nan 8.210 nan 0.000 0.513 312 P HA -0.079 nan 4.420 nan 0.000 0.260 312 P C 1.115 178.501 177.300 0.143 0.000 1.185 312 P CA 0.251 63.453 63.100 0.170 0.000 0.763 312 P CB 0.567 32.357 31.700 0.149 0.000 0.776 313 T N 0.768 115.410 114.554 0.147 0.000 2.897 313 T HA -0.132 4.221 4.350 0.006 0.000 0.271 313 T C 1.087 175.843 174.700 0.094 0.000 1.084 313 T CA 1.759 63.927 62.100 0.113 0.000 1.123 313 T CB -0.715 68.225 68.868 0.120 0.000 0.865 313 T HN 0.213 nan 8.240 nan 0.000 0.496 314 V N -1.035 118.934 119.914 0.092 0.000 3.542 314 V HA 0.532 4.656 4.120 0.006 0.000 0.296 314 V C 0.465 176.586 176.094 0.046 0.000 1.364 314 V CA -0.681 61.651 62.300 0.052 0.000 1.118 314 V CB -0.616 31.223 31.823 0.026 0.000 0.972 314 V HN 0.391 nan 8.190 nan 0.000 0.430 315 L N 1.994 123.266 121.223 0.082 0.000 2.259 315 L HA 0.616 4.960 4.340 0.006 0.000 0.288 315 L C -0.310 176.628 176.870 0.114 0.000 1.051 315 L CA -0.006 54.895 54.840 0.102 0.000 0.824 315 L CB 0.769 42.919 42.059 0.152 0.000 1.206 315 L HN 0.163 nan 8.230 nan 0.000 0.429 316 D N 4.006 124.459 120.400 0.088 0.000 2.517 316 D HA 0.124 4.768 4.640 0.006 0.000 0.220 316 D C 1.081 177.479 176.300 0.165 0.000 1.158 316 D CA -0.123 53.946 54.000 0.114 0.000 0.992 316 D CB 0.462 41.309 40.800 0.079 0.000 1.058 316 D HN 0.597 nan 8.370 nan 0.000 0.516 317 R N 0.766 121.399 120.500 0.221 0.000 2.316 317 R HA -0.117 4.227 4.340 0.006 0.000 0.232 317 R C 1.798 178.263 176.300 0.276 0.000 1.137 317 R CA 1.089 57.394 56.100 0.341 0.000 1.012 317 R CB -0.245 30.237 30.300 0.304 0.000 0.859 317 R HN 0.305 nan 8.270 nan 0.000 0.474 318 T N 0.866 115.545 114.554 0.208 0.000 2.624 318 T HA -0.187 4.167 4.350 0.006 0.000 0.268 318 T C 2.087 176.897 174.700 0.184 0.000 1.041 318 T CA 2.003 64.219 62.100 0.194 0.000 1.159 318 T CB -0.398 68.605 68.868 0.225 0.000 0.863 318 T HN 0.333 nan 8.240 nan 0.000 0.434 319 V N 0.056 120.079 119.914 0.181 0.000 2.515 319 V HA 0.038 4.161 4.120 0.006 0.000 0.250 319 V C 1.411 177.533 176.094 0.046 0.000 1.058 319 V CA 0.537 62.916 62.300 0.132 0.000 1.064 319 V CB -1.242 30.635 31.823 0.090 0.000 0.675 319 V HN 0.258 nan 8.190 nan 0.000 0.461 320 V N 3.093 123.014 119.914 0.012 0.000 2.420 320 V HA 0.017 4.141 4.120 0.006 0.000 0.274 320 V C 1.281 177.338 176.094 -0.062 0.000 1.003 320 V CA 0.640 62.845 62.300 -0.157 0.000 1.092 320 V CB -0.076 31.482 31.823 -0.443 0.000 1.002 320 V HN 0.497 nan 8.190 nan 0.000 0.473 321 D N 3.099 123.452 120.400 -0.078 0.000 2.178 321 D HA -0.013 4.631 4.640 0.006 0.000 0.202 321 D C 0.901 177.200 176.300 -0.003 0.000 0.974 321 D CA 1.322 55.314 54.000 -0.013 0.000 0.841 321 D CB 0.274 41.068 40.800 -0.011 0.000 0.953 321 D HN 0.632 nan 8.370 nan 0.000 0.478 322 K N -1.484 118.861 120.400 -0.093 0.000 2.555 322 K HA 0.390 4.714 4.320 0.006 0.000 0.279 322 K C -1.946 174.538 176.600 -0.192 0.000 0.986 322 K CA -0.778 55.486 56.287 -0.038 0.000 0.880 322 K CB 1.370 33.850 32.500 -0.032 0.000 1.474 322 K HN -0.156 nan 8.250 nan 0.000 0.433 323 W N 1.166 122.397 121.300 -0.115 0.000 3.033 323 W HA 0.571 5.234 4.660 0.006 0.000 0.336 323 W C -1.228 175.166 176.519 -0.208 0.000 1.173 323 W CA -0.403 56.907 57.345 -0.058 0.000 1.185 323 W CB 1.256 30.688 29.460 -0.047 0.000 1.425 323 W HN 0.263 nan 8.180 nan 0.000 0.536 324 F N 2.208 122.261 119.950 0.172 0.000 2.540 324 F HA 0.460 4.990 4.527 0.006 0.000 0.317 324 F C 0.184 176.015 175.800 0.053 0.000 1.104 324 F CA -1.244 56.796 58.000 0.067 0.000 0.913 324 F CB 1.753 40.742 39.000 -0.020 0.000 1.170 324 F HN -0.170 nan 8.300 nan 0.000 0.450 325 K N 2.533 123.038 120.400 0.176 0.000 2.263 325 K HA 0.436 4.759 4.320 0.006 0.000 0.272 325 K C -0.269 176.356 176.600 0.042 0.000 1.033 325 K CA -0.243 56.092 56.287 0.079 0.000 0.884 325 K CB 1.617 34.138 32.500 0.034 0.000 1.107 325 K HN 0.757 nan 8.250 nan 0.000 0.460 326 S N 1.815 117.498 115.700 -0.030 0.000 2.766 326 S HA 0.583 5.057 4.470 0.006 0.000 0.307 326 S C -0.104 174.416 174.600 -0.132 0.000 1.121 326 S CA -0.677 57.469 58.200 -0.090 0.000 0.980 326 S CB 1.402 64.507 63.200 -0.158 0.000 1.159 326 S HN 0.656 nan 8.310 nan 0.000 0.546 327 N N -0.947 117.667 118.700 -0.143 0.000 2.577 327 N HA 0.453 5.196 4.740 0.006 0.000 0.285 327 N C -0.454 174.918 175.510 -0.230 0.000 1.309 327 N CA -0.731 52.234 53.050 -0.142 0.000 0.798 327 N CB 0.455 38.917 38.487 -0.042 0.000 1.463 327 N HN 0.378 nan 8.380 nan 0.000 0.518 328 D N -0.344 119.931 120.400 -0.209 0.000 2.097 328 D HA -0.169 4.474 4.640 0.006 0.000 0.195 328 D C 0.815 176.791 176.300 -0.540 0.000 0.989 328 D CA 1.329 55.076 54.000 -0.422 0.000 0.827 328 D CB -0.181 40.552 40.800 -0.112 0.000 0.966 328 D HN 0.818 nan 8.370 nan 0.000 0.456 329 E N 0.261 120.380 120.200 -0.136 0.000 2.516 329 E HA -0.134 4.220 4.350 0.006 0.000 0.199 329 E C 1.543 178.135 176.600 -0.013 0.000 1.069 329 E CA 0.276 56.658 56.400 -0.029 0.000 0.876 329 E CB 0.258 30.151 29.700 0.323 0.000 0.843 329 E HN 0.356 nan 8.360 nan 0.000 0.530 330 E N -0.555 119.587 120.200 -0.097 0.000 2.094 330 E HA 0.030 4.383 4.350 0.006 0.000 0.193 330 E C 1.871 178.449 176.600 -0.036 0.000 0.950 330 E CA 0.670 57.057 56.400 -0.020 0.000 0.842 330 E CB -0.126 29.518 29.700 -0.092 0.000 0.816 330 E HN 0.194 nan 8.360 nan 0.000 0.465 331 A N 0.400 123.069 122.820 -0.251 0.000 2.070 331 A HA -0.081 4.242 4.320 0.006 0.000 0.220 331 A C 1.886 179.394 177.584 -0.127 0.000 1.159 331 A CA 0.852 52.729 52.037 -0.267 0.000 0.656 331 A CB -0.794 17.941 19.000 -0.441 0.000 0.800 331 A HN 0.422 nan 8.150 nan 0.000 0.453 332 F N 0.326 120.102 119.950 -0.290 0.000 2.149 332 F HA -0.163 4.367 4.527 0.006 0.000 0.294 332 F C 3.096 178.928 175.800 0.052 0.000 1.095 332 F CA 1.199 59.004 58.000 -0.325 0.000 1.276 332 F CB -0.420 38.265 39.000 -0.525 0.000 1.023 332 F HN 0.419 nan 8.300 nan 0.000 0.480 333 T N -0.821 113.895 114.554 0.270 0.000 2.635 333 T HA -0.292 4.061 4.350 0.006 0.000 0.267 333 T C 1.676 176.482 174.700 0.176 0.000 1.040 333 T CA 1.518 63.743 62.100 0.209 0.000 1.156 333 T CB -1.201 67.771 68.868 0.174 0.000 0.863 333 T HN 0.096 nan 8.240 nan 0.000 0.430 334 F N 2.421 122.414 119.950 0.072 0.000 2.171 334 F HA 0.199 4.729 4.527 0.006 0.000 0.300 334 F C 3.025 178.870 175.800 0.075 0.000 1.090 334 F CA 0.717 58.741 58.000 0.041 0.000 1.293 334 F CB -0.966 38.007 39.000 -0.045 0.000 1.013 334 F HN 0.302 nan 8.300 nan 0.000 0.486 335 A N -0.080 122.936 122.820 0.326 0.000 2.024 335 A HA -0.188 4.136 4.320 0.006 0.000 0.220 335 A C 2.272 180.031 177.584 0.290 0.000 1.164 335 A CA 1.565 53.811 52.037 0.348 0.000 0.643 335 A CB -0.524 18.772 19.000 0.494 0.000 0.806 335 A HN 0.361 nan 8.150 nan 0.000 0.451 336 R N -1.583 119.067 120.500 0.250 0.000 2.140 336 R HA 0.210 4.553 4.340 0.006 0.000 0.213 336 R C 2.122 178.439 176.300 0.028 0.000 1.059 336 R CA 0.797 56.945 56.100 0.081 0.000 1.000 336 R CB -0.247 30.101 30.300 0.080 0.000 0.910 336 R HN 0.498 nan 8.270 nan 0.000 0.455 337 M N 0.666 120.281 119.600 0.026 0.000 2.117 337 M HA -0.165 4.319 4.480 0.006 0.000 0.262 337 M C 2.107 178.414 176.300 0.011 0.000 1.065 337 M CA 1.728 57.011 55.300 -0.027 0.000 1.114 337 M CB -0.198 32.316 32.600 -0.145 0.000 1.361 337 M HN 0.157 nan 8.290 nan 0.000 0.408 338 L N -0.333 120.920 121.223 0.051 0.000 2.093 338 L HA -0.168 4.176 4.340 0.006 0.000 0.208 338 L C 2.213 179.087 176.870 0.007 0.000 1.085 338 L CA 0.988 55.858 54.840 0.050 0.000 0.755 338 L CB -0.427 41.678 42.059 0.076 0.000 0.904 338 L HN 0.291 nan 8.230 nan 0.000 0.435 339 I N -0.250 120.306 120.570 -0.023 0.000 2.676 339 I HA -0.139 4.034 4.170 0.006 0.000 0.259 339 I C 1.338 177.427 176.117 -0.046 0.000 1.194 339 I CA 0.697 61.957 61.300 -0.068 0.000 1.473 339 I CB -0.125 37.800 38.000 -0.125 0.000 1.096 339 I HN 0.159 nan 8.210 nan 0.000 0.443 340 A N 0.880 123.684 122.820 -0.028 0.000 3.129 340 A HA 0.496 4.820 4.320 0.006 0.000 0.282 340 A C -0.262 177.316 177.584 -0.010 0.000 0.948 340 A CA -0.263 51.761 52.037 -0.022 0.000 1.027 340 A CB 0.122 19.104 19.000 -0.030 0.000 1.123 340 A HN 0.212 nan 8.150 nan 0.000 0.485 341 Q N -0.253 119.548 119.800 0.002 0.000 2.503 341 Q HA 0.197 4.541 4.340 0.006 0.000 0.268 341 Q C -0.724 175.290 176.000 0.023 0.000 0.982 341 Q CA -0.543 55.266 55.803 0.010 0.000 0.907 341 Q CB 1.410 30.156 28.738 0.014 0.000 1.467 341 Q HN 0.536 nan 8.270 nan 0.000 0.394 342 E N 0.688 120.904 120.200 0.027 0.000 2.403 342 E HA -0.203 4.151 4.350 0.006 0.000 0.241 342 E C 0.316 176.946 176.600 0.049 0.000 1.201 342 E CA 0.933 57.358 56.400 0.041 0.000 0.721 342 E CB -1.202 28.529 29.700 0.051 0.000 1.245 342 E HN 0.923 nan 8.360 nan 0.000 0.392 343 G N 1.095 109.916 108.800 0.035 0.000 1.987 343 G HA2 -0.139 3.825 3.960 0.006 0.000 0.243 343 G HA3 -0.139 3.825 3.960 0.006 0.000 0.243 343 G C 0.090 175.021 174.900 0.052 0.000 0.644 343 G CA 0.911 46.030 45.100 0.031 0.000 0.962 343 G HN 0.315 nan 8.290 nan 0.000 0.387 344 L N 0.968 122.210 121.223 0.030 0.000 2.305 344 L HA 0.372 4.716 4.340 0.006 0.000 0.284 344 L C 0.612 177.347 176.870 -0.223 0.000 1.013 344 L CA -0.774 54.063 54.840 -0.005 0.000 0.819 344 L CB 1.729 43.857 42.059 0.114 0.000 1.227 344 L HN 0.113 nan 8.230 nan 0.000 0.417 345 L N 4.353 125.328 121.223 -0.413 0.000 2.512 345 L HA 0.268 4.612 4.340 0.006 0.000 0.247 345 L C 0.021 176.488 176.870 -0.672 0.000 1.204 345 L CA -0.468 54.112 54.840 -0.432 0.000 1.153 345 L CB -0.301 41.580 42.059 -0.297 0.000 1.415 345 L HN 0.711 nan 8.230 nan 0.000 0.406 346 C N -1.322 117.641 119.300 -0.561 0.000 2.423 346 C HA 0.924 5.387 4.460 0.006 0.000 0.378 346 C C 1.073 175.987 174.990 -0.127 0.000 1.244 346 C CA -0.823 57.946 59.018 -0.414 0.000 1.978 346 C CB 0.665 28.249 27.740 -0.261 0.000 2.252 346 C HN 0.593 nan 8.230 nan 0.000 0.526 347 G N -0.157 108.601 108.800 -0.071 0.000 2.547 347 G HA2 0.457 4.420 3.960 0.006 0.000 0.291 347 G HA3 0.457 4.420 3.960 0.006 0.000 0.291 347 G C 0.974 175.742 174.900 -0.219 0.000 1.211 347 G CA -0.020 44.898 45.100 -0.305 0.000 0.950 347 G HN 1.421 nan 8.290 nan 0.000 0.504 348 G N -0.285 108.234 108.800 -0.470 0.000 2.475 348 G HA2 -0.237 3.727 3.960 0.006 0.000 0.220 348 G HA3 -0.237 3.727 3.960 0.006 0.000 0.220 348 G C 2.157 176.913 174.900 -0.240 0.000 1.125 348 G CA 1.998 46.872 45.100 -0.377 0.000 0.755 348 G HN 0.977 nan 8.290 nan 0.000 0.565 349 S N 1.554 117.156 115.700 -0.163 0.000 2.372 349 S HA -0.133 4.341 4.470 0.006 0.000 0.227 349 S C 2.606 177.158 174.600 -0.080 0.000 1.044 349 S CA 1.871 60.018 58.200 -0.089 0.000 1.050 349 S CB -0.793 62.404 63.200 -0.005 0.000 0.901 349 S HN 0.727 nan 8.310 nan 0.000 0.447 350 A N 1.882 124.683 122.820 -0.032 0.000 1.972 350 A HA 0.231 4.554 4.320 0.006 0.000 0.219 350 A C 2.396 179.969 177.584 -0.019 0.000 1.169 350 A CA 1.553 53.595 52.037 0.008 0.000 0.635 350 A CB -1.694 17.353 19.000 0.079 0.000 0.810 350 A HN 0.688 nan 8.150 nan 0.000 0.446 351 G N -0.852 107.929 108.800 -0.031 0.000 2.402 351 G HA2 -0.122 3.842 3.960 0.006 0.000 0.216 351 G HA3 -0.122 3.842 3.960 0.006 0.000 0.216 351 G C 1.834 176.633 174.900 -0.168 0.000 1.162 351 G CA 1.245 46.344 45.100 -0.001 0.000 0.777 351 G HN 0.471 nan 8.290 nan 0.000 0.539 352 S N 0.297 115.866 115.700 -0.220 0.000 2.344 352 S HA -0.130 4.343 4.470 0.006 0.000 0.217 352 S C 2.626 177.047 174.600 -0.298 0.000 1.033 352 S CA 1.873 59.906 58.200 -0.279 0.000 1.017 352 S CB -0.674 62.384 63.200 -0.237 0.000 0.941 352 S HN 0.467 nan 8.310 nan 0.000 0.430 353 T N 2.363 116.788 114.554 -0.214 0.000 2.597 353 T HA -0.147 4.207 4.350 0.006 0.000 0.267 353 T C 1.916 176.441 174.700 -0.292 0.000 1.053 353 T CA 1.772 63.746 62.100 -0.211 0.000 1.165 353 T CB -0.750 68.037 68.868 -0.135 0.000 0.863 353 T HN 0.198 nan 8.240 nan 0.000 0.427 354 V N 1.866 121.618 119.914 -0.271 0.000 2.332 354 V HA -0.176 3.948 4.120 0.006 0.000 0.248 354 V C 2.851 178.526 176.094 -0.699 0.000 1.055 354 V CA 1.589 63.705 62.300 -0.308 0.000 1.038 354 V CB -1.279 30.501 31.823 -0.072 0.000 0.651 354 V HN 0.584 nan 8.190 nan 0.000 0.450 355 A N -0.795 121.343 122.820 -1.137 0.000 2.178 355 A HA -0.076 4.247 4.320 0.006 0.000 0.218 355 A C 2.211 179.269 177.584 -0.876 0.000 1.157 355 A CA 1.776 52.778 52.037 -1.724 0.000 0.689 355 A CB -0.328 17.849 19.000 -1.372 0.000 0.787 355 A HN 0.396 nan 8.150 nan 0.000 0.465 356 V N -1.638 117.887 119.914 -0.649 0.000 3.048 356 V HA 0.052 4.175 4.120 0.006 0.000 0.241 356 V C 2.802 178.524 176.094 -0.620 0.000 1.129 356 V CA 0.997 62.921 62.300 -0.627 0.000 1.128 356 V CB -0.444 31.072 31.823 -0.511 0.000 0.849 356 V HN 0.519 nan 8.190 nan 0.000 0.475 357 A N 1.183 123.729 122.820 -0.457 0.000 1.883 357 A HA -0.188 4.136 4.320 0.006 0.000 0.217 357 A C 2.230 179.641 177.584 -0.287 0.000 1.186 357 A CA 2.306 54.148 52.037 -0.325 0.000 0.624 357 A CB -0.840 18.025 19.000 -0.225 0.000 0.822 357 A HN 0.732 nan 8.150 nan 0.000 0.444 358 V N -2.752 116.969 119.914 -0.323 0.000 3.186 358 V HA -0.130 3.993 4.120 0.006 0.000 0.270 358 V C 1.584 177.568 176.094 -0.184 0.000 1.149 358 V CA 2.139 64.296 62.300 -0.238 0.000 1.160 358 V CB -0.845 30.711 31.823 -0.444 0.000 0.758 358 V HN 0.547 nan 8.190 nan 0.000 0.516 359 K N 0.932 121.155 120.400 -0.296 0.000 2.216 359 K HA 0.434 4.757 4.320 0.006 0.000 0.207 359 K C 2.435 178.895 176.600 -0.232 0.000 1.041 359 K CA 0.941 57.072 56.287 -0.260 0.000 0.966 359 K CB -0.346 31.898 32.500 -0.427 0.000 0.955 359 K HN 0.382 nan 8.250 nan 0.000 0.468 360 A N 1.742 124.313 122.820 -0.414 0.000 1.940 360 A HA -0.115 4.209 4.320 0.006 0.000 0.219 360 A C 2.270 179.812 177.584 -0.070 0.000 1.176 360 A CA 2.053 53.980 52.037 -0.183 0.000 0.631 360 A CB -0.620 18.248 19.000 -0.219 0.000 0.814 360 A HN 0.350 nan 8.150 nan 0.000 0.446 361 A N -1.834 120.925 122.820 -0.101 0.000 2.123 361 A HA -0.007 4.317 4.320 0.006 0.000 0.214 361 A C 1.868 179.442 177.584 -0.016 0.000 1.152 361 A CA 0.876 52.883 52.037 -0.050 0.000 0.728 361 A CB -0.302 18.662 19.000 -0.060 0.000 0.814 361 A HN 0.417 nan 8.150 nan 0.000 0.464 362 Q N 0.285 120.080 119.800 -0.008 0.000 2.522 362 Q HA -0.197 4.147 4.340 0.006 0.000 0.216 362 Q C 0.886 176.900 176.000 0.024 0.000 0.986 362 Q CA 1.585 57.401 55.803 0.022 0.000 0.901 362 Q CB -0.160 28.604 28.738 0.043 0.000 0.954 362 Q HN 0.982 nan 8.270 nan 0.000 0.502 363 E N -1.166 119.046 120.200 0.021 0.000 2.437 363 E HA 0.100 4.453 4.350 0.006 0.000 0.189 363 E C 0.077 176.688 176.600 0.017 0.000 1.054 363 E CA -0.049 56.366 56.400 0.025 0.000 0.874 363 E CB 0.131 29.852 29.700 0.034 0.000 1.011 363 E HN -0.018 nan 8.360 nan 0.000 0.474 364 L N 1.167 122.397 121.223 0.011 0.000 2.360 364 L HA 0.447 4.790 4.340 0.006 0.000 0.271 364 L C 0.427 177.302 176.870 0.009 0.000 1.057 364 L CA -0.486 54.358 54.840 0.007 0.000 0.803 364 L CB 1.384 43.443 42.059 -0.000 0.000 1.207 364 L HN 0.231 nan 8.230 nan 0.000 0.445 365 Q N 0.293 120.098 119.800 0.008 0.000 2.286 365 Q HA 0.229 4.573 4.340 0.006 0.000 0.250 365 Q C -0.368 175.635 176.000 0.006 0.000 1.021 365 Q CA -0.816 54.992 55.803 0.008 0.000 0.930 365 Q CB 1.355 30.098 28.738 0.008 0.000 1.266 365 Q HN 0.491 nan 8.270 nan 0.000 0.491 366 E N 0.003 120.206 120.200 0.006 0.000 2.414 366 E HA 0.111 4.465 4.350 0.006 0.000 0.263 366 E C 0.472 177.073 176.600 0.002 0.000 1.000 366 E CA 0.870 57.273 56.400 0.005 0.000 0.914 366 E CB 0.510 30.213 29.700 0.005 0.000 0.948 366 E HN 0.805 nan 8.360 nan 0.000 0.444 367 G N 2.922 111.722 108.800 0.001 0.000 2.399 367 G HA2 -0.278 3.686 3.960 0.006 0.000 0.216 367 G HA3 -0.278 3.686 3.960 0.006 0.000 0.216 367 G C 0.110 175.008 174.900 -0.003 0.000 1.096 367 G CA 0.101 45.200 45.100 -0.002 0.000 0.650 367 G HN 0.558 nan 8.290 nan 0.000 0.512 368 Q N 0.701 120.499 119.800 -0.002 0.000 2.395 368 Q HA 0.465 4.809 4.340 0.006 0.000 0.271 368 Q C 0.294 176.290 176.000 -0.008 0.000 1.026 368 Q CA 0.286 56.086 55.803 -0.005 0.000 0.900 368 Q CB 1.012 29.748 28.738 -0.003 0.000 1.266 368 Q HN 0.520 nan 8.270 nan 0.000 0.430 369 R N 0.926 121.418 120.500 -0.012 0.000 2.534 369 R HA 0.406 4.750 4.340 0.006 0.000 0.301 369 R C -1.698 174.589 176.300 -0.022 0.000 0.961 369 R CA -0.415 55.675 56.100 -0.016 0.000 0.871 369 R CB 1.353 31.642 30.300 -0.018 0.000 1.170 369 R HN 0.745 nan 8.270 nan 0.000 0.446 370 C N 5.912 125.197 119.300 -0.026 0.000 2.301 370 C HA 0.621 5.085 4.460 0.006 0.000 0.323 370 C C -0.701 174.264 174.990 -0.041 0.000 1.265 370 C CA -0.397 58.599 59.018 -0.036 0.000 1.503 370 C CB 0.311 28.027 27.740 -0.040 0.000 2.195 370 C HN 0.632 nan 8.230 nan 0.000 0.477 371 V N 6.964 126.850 119.914 -0.047 0.000 2.481 371 V HA 0.584 4.707 4.120 0.006 0.000 0.286 371 V C 0.120 176.177 176.094 -0.062 0.000 1.042 371 V CA -0.310 61.959 62.300 -0.052 0.000 0.928 371 V CB 1.513 33.304 31.823 -0.053 0.000 0.986 371 V HN 0.719 nan 8.190 nan 0.000 0.462 372 V N 5.308 125.187 119.914 -0.057 0.000 2.769 372 V HA 0.536 4.659 4.120 0.006 0.000 0.312 372 V C -0.235 175.825 176.094 -0.056 0.000 1.061 372 V CA -0.596 61.666 62.300 -0.062 0.000 0.931 372 V CB 2.195 33.987 31.823 -0.052 0.000 1.010 372 V HN 0.661 nan 8.190 nan 0.000 0.433 373 I N 4.385 124.918 120.570 -0.063 0.000 2.412 373 I HA 0.464 4.638 4.170 0.006 0.000 0.296 373 I C -0.841 175.267 176.117 -0.015 0.000 0.987 373 I CA -0.481 60.785 61.300 -0.057 0.000 1.180 373 I CB 1.513 39.459 38.000 -0.091 0.000 1.340 373 I HN 0.314 nan 8.210 nan 0.000 0.455 374 L N 7.997 129.237 121.223 0.029 0.000 2.401 374 L HA 0.327 4.670 4.340 0.006 0.000 0.263 374 L C -1.945 175.024 176.870 0.165 0.000 1.004 374 L CA -1.448 53.472 54.840 0.133 0.000 0.881 374 L CB 1.344 43.575 42.059 0.286 0.000 1.219 374 L HN 0.293 nan 8.230 nan 0.000 0.441 375 P HA -0.204 nan 4.420 nan 0.000 0.212 375 P C -0.273 177.137 177.300 0.184 0.000 1.174 375 P CA 1.597 64.767 63.100 0.116 0.000 0.934 375 P CB 0.122 31.870 31.700 0.080 0.000 0.791 376 D N -3.401 117.143 120.400 0.239 0.000 2.636 376 D HA 0.335 4.978 4.640 0.006 0.000 0.275 376 D C -0.216 176.271 176.300 0.312 0.000 1.130 376 D CA -0.755 53.405 54.000 0.268 0.000 1.031 376 D CB 0.518 41.456 40.800 0.229 0.000 1.451 376 D HN 0.063 nan 8.370 nan 0.000 0.505 377 S N -1.134 114.721 115.700 0.258 0.000 2.623 377 S HA 0.383 4.857 4.470 0.006 0.000 0.278 377 S C 1.259 175.945 174.600 0.143 0.000 1.148 377 S CA 0.042 58.302 58.200 0.099 0.000 1.028 377 S CB 0.430 63.662 63.200 0.054 0.000 1.145 377 S HN 0.971 nan 8.310 nan 0.000 0.523 378 V N -1.227 118.700 119.914 0.022 0.000 3.649 378 V HA 0.369 4.493 4.120 0.006 0.000 0.275 378 V C 2.091 178.254 176.094 0.115 0.000 1.281 378 V CA 0.636 63.009 62.300 0.121 0.000 1.143 378 V CB -1.061 30.705 31.823 -0.095 0.000 0.892 378 V HN 0.867 nan 8.190 nan 0.000 0.441 379 R N 1.061 121.583 120.500 0.036 0.000 2.285 379 R HA -0.009 4.335 4.340 0.006 0.000 0.213 379 R C 1.030 177.265 176.300 -0.107 0.000 1.068 379 R CA 1.065 57.142 56.100 -0.038 0.000 1.004 379 R CB -0.063 30.211 30.300 -0.044 0.000 0.873 379 R HN 0.576 nan 8.270 nan 0.000 0.467 380 N N -0.390 118.190 118.700 -0.200 0.000 2.235 380 N HA 0.007 4.751 4.740 0.006 0.000 0.209 380 N C -0.598 174.327 175.510 -0.975 0.000 1.122 380 N CA 0.314 53.006 53.050 -0.596 0.000 0.845 380 N CB 0.672 38.697 38.487 -0.769 0.000 1.004 380 N HN 0.262 nan 8.380 nan 0.000 0.499 381 Y N -1.091 119.163 120.300 -0.077 0.000 2.767 381 Y HA 0.313 4.866 4.550 0.006 0.000 0.254 381 Y C 1.617 177.378 175.900 -0.232 0.000 1.133 381 Y CA -0.403 57.618 58.100 -0.132 0.000 1.225 381 Y CB 0.166 38.632 38.460 0.010 0.000 1.312 381 Y HN -0.148 nan 8.280 nan 0.000 0.560 382 M N 0.331 119.871 119.600 -0.100 0.000 2.337 382 M HA -0.141 4.342 4.480 0.006 0.000 0.261 382 M C 1.592 177.813 176.300 -0.132 0.000 1.067 382 M CA 2.012 57.239 55.300 -0.122 0.000 1.074 382 M CB -1.209 31.333 32.600 -0.097 0.000 1.395 382 M HN 0.451 nan 8.290 nan 0.000 0.431 383 T N -3.797 110.669 114.554 -0.147 0.000 3.084 383 T HA 0.226 4.580 4.350 0.006 0.000 0.270 383 T C 0.654 175.194 174.700 -0.267 0.000 1.008 383 T CA -0.436 61.594 62.100 -0.116 0.000 0.900 383 T CB 0.943 69.783 68.868 -0.046 0.000 1.084 383 T HN 0.050 nan 8.240 nan 0.000 0.538 384 K N 0.576 120.628 120.400 -0.579 0.000 2.307 384 K HA 0.434 4.757 4.320 0.006 0.000 0.239 384 K C 0.860 176.843 176.600 -1.027 0.000 1.083 384 K CA -0.864 54.420 56.287 -1.671 0.000 0.913 384 K CB 0.113 31.715 32.500 -1.497 0.000 1.322 384 K HN 0.052 nan 8.250 nan 0.000 0.514 385 F N 0.534 119.549 119.950 -1.559 0.000 2.010 385 F HA -0.409 4.121 4.527 0.006 0.000 0.270 385 F C 1.424 177.033 175.800 -0.318 0.000 1.034 385 F CA 1.930 59.540 58.000 -0.650 0.000 1.403 385 F CB -0.883 37.203 39.000 -1.522 0.000 0.971 385 F HN 0.381 nan 8.300 nan 0.000 0.475 386 L N 0.337 121.128 121.223 -0.721 0.000 2.079 386 L HA -0.152 4.191 4.340 0.006 0.000 0.210 386 L C 1.149 177.872 176.870 -0.244 0.000 1.081 386 L CA 1.328 55.826 54.840 -0.570 0.000 0.752 386 L CB -0.521 41.268 42.059 -0.450 0.000 0.896 386 L HN 0.223 nan 8.230 nan 0.000 0.433 387 S N 0.029 115.656 115.700 -0.123 0.000 2.465 387 S HA 0.030 4.503 4.470 0.006 0.000 0.279 387 S C 0.415 175.077 174.600 0.103 0.000 1.201 387 S CA -0.723 57.478 58.200 0.002 0.000 1.053 387 S CB 1.295 64.521 63.200 0.043 0.000 0.953 387 S HN 0.165 nan 8.310 nan 0.000 0.488 388 D N 2.772 123.216 120.400 0.074 0.000 2.221 388 D HA -0.095 4.548 4.640 0.006 0.000 0.204 388 D C 1.855 178.236 176.300 0.136 0.000 0.982 388 D CA 1.109 55.173 54.000 0.108 0.000 0.857 388 D CB 0.022 40.861 40.800 0.064 0.000 0.934 388 D HN 0.458 nan 8.370 nan 0.000 0.475 389 R N -0.532 120.042 120.500 0.125 0.000 2.103 389 R HA -0.176 4.167 4.340 0.006 0.000 0.234 389 R C 2.166 178.568 176.300 0.170 0.000 1.132 389 R CA 1.723 57.895 56.100 0.120 0.000 0.925 389 R CB -0.616 29.750 30.300 0.110 0.000 0.842 389 R HN 0.305 nan 8.270 nan 0.000 0.430 390 W N 0.746 122.072 121.300 0.044 0.000 2.353 390 W HA -0.200 4.463 4.660 0.006 0.000 0.319 390 W C 2.120 178.713 176.519 0.124 0.000 1.207 390 W CA 1.238 58.629 57.345 0.076 0.000 1.291 390 W CB -0.100 29.412 29.460 0.085 0.000 1.159 390 W HN -0.016 nan 8.180 nan 0.000 0.478 391 M N 0.132 120.114 119.600 0.636 0.000 2.260 391 M HA -0.197 4.286 4.480 0.006 0.000 0.261 391 M C 1.881 178.345 176.300 0.273 0.000 1.066 391 M CA 1.605 57.264 55.300 0.599 0.000 1.082 391 M CB -1.174 31.709 32.600 0.472 0.000 1.388 391 M HN 0.245 nan 8.290 nan 0.000 0.419 392 L N -0.875 120.429 121.223 0.135 0.000 2.253 392 L HA -0.170 4.173 4.340 0.006 0.000 0.205 392 L C 2.539 179.376 176.870 -0.055 0.000 1.078 392 L CA 0.511 55.376 54.840 0.042 0.000 0.805 392 L CB -0.383 41.705 42.059 0.047 0.000 0.963 392 L HN 0.341 nan 8.230 nan 0.000 0.459 393 Q N 0.084 119.830 119.800 -0.090 0.000 2.123 393 Q HA -0.053 4.290 4.340 0.006 0.000 0.199 393 Q C 0.669 176.512 176.000 -0.261 0.000 0.966 393 Q CA 0.720 56.436 55.803 -0.145 0.000 0.845 393 Q CB -0.146 28.517 28.738 -0.124 0.000 0.907 393 Q HN 0.256 nan 8.270 nan 0.000 0.439 394 K N 0.772 120.913 120.400 -0.432 0.000 2.386 394 K HA 0.257 4.580 4.320 0.006 0.000 0.249 394 K C 0.595 176.827 176.600 -0.613 0.000 1.055 394 K CA 0.218 56.126 56.287 -0.632 0.000 0.930 394 K CB 0.028 31.908 32.500 -1.033 0.000 1.230 394 K HN 0.227 nan 8.250 nan 0.000 0.507 395 G N 0.545 108.839 108.800 -0.843 0.000 4.464 395 G HA2 0.385 4.348 3.960 0.006 0.000 0.297 395 G HA3 0.385 4.348 3.960 0.006 0.000 0.297 395 G C 0.172 174.834 174.900 -0.397 0.000 1.342 395 G CA -0.336 44.461 45.100 -0.505 0.000 1.335 395 G HN 0.353 nan 8.290 nan 0.000 0.609 396 F N -0.623 119.361 119.950 0.058 0.000 2.539 396 F HA 0.282 4.812 4.527 0.006 0.000 0.277 396 F C 2.266 178.132 175.800 0.111 0.000 0.925 396 F CA -0.276 57.799 58.000 0.125 0.000 1.193 396 F CB 0.037 39.175 39.000 0.231 0.000 1.128 396 F HN 0.086 nan 8.300 nan 0.000 0.740 397 L N -0.183 121.228 121.223 0.313 0.000 2.005 397 L HA -0.040 4.303 4.340 0.006 0.000 0.207 397 L C 0.283 177.223 176.870 0.116 0.000 1.072 397 L CA 1.344 56.300 54.840 0.192 0.000 0.744 397 L CB -0.105 42.050 42.059 0.160 0.000 0.895 397 L HN 0.062 nan 8.230 nan 0.000 0.433 398 K N -1.167 119.278 120.400 0.075 0.000 2.680 398 K HA 0.504 4.828 4.320 0.006 0.000 0.295 398 K C -1.357 175.237 176.600 -0.010 0.000 1.052 398 K CA -0.542 55.764 56.287 0.032 0.000 0.863 398 K CB 1.904 34.421 32.500 0.029 0.000 1.549 398 K HN 0.134 nan 8.250 nan 0.000 0.391 399 E N 0.000 120.187 120.200 -0.021 0.000 2.725 399 E HA 0.000 4.353 4.350 0.006 0.000 0.291 399 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 399 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 399 E HN 0.000 nan 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