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 1z8g_1_A DATA FIRST_RESID 49 DATA SEQUENCE EPLYPVQVSS ADARLMVFDK TEGTWRLLcS SRSNARVAGL ScEEMGFLRA DATA SEQUENCE LTHSELDVRT AGAAGTSGFF cVDEGRLPHT QRLLEVISVc DcPRGRFLAA DATA SEQUENCE IcQDcGRRKL PXXXIVGGRD TSLGRWPWQV SLRYDGAHLc GGSLLSGDWV DATA SEQUENCE LTAAHcFPER NRVLSRWRVF AGAVAQASPH GLQLGVQAVV YHGGYLPFRD DATA SEQUENCE PNSEENSNDI ALVHLSSPLP LTEYIQPVcL PAAGQALVDG KIcTVTGWGN DATA SEQUENCE TQYYGQQAGV LQEARVPIIS NDVcNGADFY GNQIKPKMFc AGYPEGGIDA DATA SEQUENCE cQGDSGGPFV cEDSISRTPR WRLCGIVSWG TGcALAQKPG VYTKVSDFRE DATA SEQUENCE WIFQAIKTHS EASGMVTQL 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.587 176.600 -0.021 0.000 1.382 49 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 49 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 50 P HA 0.107 nan 4.420 nan 0.000 0.262 50 P C -0.214 177.077 177.300 -0.015 0.000 1.182 50 P CA 0.231 63.307 63.100 -0.040 0.000 0.761 50 P CB 0.278 31.945 31.700 -0.054 0.000 0.795 51 L N 2.522 123.739 121.223 -0.010 0.000 2.464 51 L HA 0.192 4.629 4.340 0.162 0.000 0.264 51 L C 0.640 177.563 176.870 0.088 0.000 1.199 51 L CA -0.544 54.335 54.840 0.066 0.000 0.818 51 L CB 0.063 42.205 42.059 0.139 0.000 1.102 51 L HN 0.383 nan 8.230 nan 0.000 0.473 52 Y N 3.116 123.449 120.300 0.055 0.000 2.346 52 Y HA 0.102 4.750 4.550 0.162 0.000 0.330 52 Y C -1.250 174.761 175.900 0.184 0.000 1.178 52 Y CA -1.337 56.805 58.100 0.070 0.000 1.331 52 Y CB 1.054 39.547 38.460 0.055 0.000 1.253 52 Y HN 0.390 nan 8.280 nan 0.000 0.529 53 P HA -0.099 nan 4.420 nan 0.000 0.230 53 P C -0.583 176.834 177.300 0.194 0.000 1.158 53 P CA 0.993 64.021 63.100 -0.120 0.000 0.769 53 P CB 0.283 31.829 31.700 -0.257 0.000 0.807 54 V N 1.265 121.304 119.914 0.207 0.000 2.448 54 V HA 0.350 4.567 4.120 0.162 0.000 0.295 54 V C -0.018 176.321 176.094 0.409 0.000 1.025 54 V CA -0.463 62.060 62.300 0.372 0.000 0.859 54 V CB 2.000 34.043 31.823 0.367 0.000 0.988 54 V HN -0.044 nan 8.190 nan 0.000 0.431 55 Q N 2.250 122.218 119.800 0.279 0.000 2.451 55 Q HA 0.708 5.145 4.340 0.162 0.000 0.281 55 Q C -1.361 174.698 176.000 0.099 0.000 1.099 55 Q CA -0.670 55.211 55.803 0.130 0.000 0.806 55 Q CB 3.259 31.913 28.738 -0.140 0.000 1.419 55 Q HN 0.542 nan 8.270 nan 0.000 0.427 56 V N 0.470 120.430 119.914 0.076 0.000 2.588 56 V HA 0.459 4.676 4.120 0.162 0.000 0.304 56 V C -0.518 175.578 176.094 0.003 0.000 1.042 56 V CA -0.366 61.957 62.300 0.038 0.000 0.877 56 V CB 2.066 33.888 31.823 -0.001 0.000 0.996 56 V HN 0.834 nan 8.190 nan 0.000 0.425 57 S N 3.758 119.456 115.700 -0.004 0.000 2.549 57 S HA 0.175 4.742 4.470 0.162 0.000 0.279 57 S C 1.395 175.990 174.600 -0.009 0.000 1.321 57 S CA 0.250 58.441 58.200 -0.015 0.000 1.054 57 S CB 1.197 64.399 63.200 0.003 0.000 0.899 57 S HN 1.359 nan 8.310 nan 0.000 0.497 58 S N 4.101 119.795 115.700 -0.010 0.000 2.527 58 S HA 0.116 4.683 4.470 0.162 0.000 0.222 58 S C 1.726 176.324 174.600 -0.003 0.000 0.985 58 S CA 0.314 58.512 58.200 -0.003 0.000 0.921 58 S CB -0.293 62.909 63.200 0.003 0.000 0.772 58 S HN 0.833 nan 8.310 nan 0.000 0.529 59 A N 2.721 125.540 122.820 -0.002 0.000 1.878 59 A HA 0.099 4.516 4.320 0.162 0.000 0.213 59 A C 1.527 179.116 177.584 0.008 0.000 1.192 59 A CA 1.277 53.316 52.037 0.003 0.000 0.619 59 A CB -0.246 18.756 19.000 0.004 0.000 0.837 59 A HN 0.676 nan 8.150 nan 0.000 0.446 60 D N -4.104 116.306 120.400 0.017 0.000 2.602 60 D HA 0.427 5.164 4.640 0.162 0.000 0.265 60 D C 0.402 176.714 176.300 0.019 0.000 1.454 60 D CA 0.573 54.584 54.000 0.019 0.000 0.795 60 D CB -0.398 40.424 40.800 0.035 0.000 1.140 60 D HN 0.994 nan 8.370 nan 0.000 0.486 61 A N 1.063 123.890 122.820 0.012 0.000 2.861 61 A HA -0.317 4.100 4.320 0.162 0.000 0.261 61 A C 0.797 178.408 177.584 0.045 0.000 1.351 61 A CA 1.184 53.223 52.037 0.004 0.000 0.904 61 A CB -2.359 16.629 19.000 -0.021 0.000 1.076 61 A HN 0.709 nan 8.150 nan 0.000 0.729 62 R N -0.235 120.324 120.500 0.098 0.000 2.590 62 R HA 0.539 4.977 4.340 0.162 0.000 0.274 62 R C -0.163 176.225 176.300 0.146 0.000 1.061 62 R CA -0.362 55.855 56.100 0.195 0.000 1.081 62 R CB 0.397 30.907 30.300 0.349 0.000 0.984 62 R HN 0.442 nan 8.270 nan 0.000 0.448 63 L N 3.879 125.210 121.223 0.180 0.000 2.326 63 L HA 0.360 4.797 4.340 0.162 0.000 0.278 63 L C 0.163 177.134 176.870 0.168 0.000 1.092 63 L CA -0.319 54.612 54.840 0.153 0.000 0.810 63 L CB 1.050 43.201 42.059 0.154 0.000 1.153 63 L HN 0.603 nan 8.230 nan 0.000 0.439 64 M N 3.656 123.357 119.600 0.168 0.000 2.327 64 M HA 0.504 5.081 4.480 0.162 0.000 0.298 64 M C -1.212 175.343 176.300 0.425 0.000 1.065 64 M CA -0.601 54.839 55.300 0.233 0.000 0.916 64 M CB 2.604 35.264 32.600 0.100 0.000 1.630 64 M HN 0.174 nan 8.290 nan 0.000 0.442 65 V N 2.657 122.878 119.914 0.511 0.000 2.604 65 V HA 0.450 4.667 4.120 0.162 0.000 0.305 65 V C -0.754 175.656 176.094 0.528 0.000 1.043 65 V CA -0.765 61.849 62.300 0.523 0.000 0.888 65 V CB 1.939 33.972 31.823 0.351 0.000 0.995 65 V HN 0.698 nan 8.190 nan 0.000 0.429 66 F N 3.749 123.733 119.950 0.057 0.000 2.484 66 F HA 0.346 4.973 4.527 0.167 0.000 0.360 66 F C 0.369 176.110 175.800 -0.097 0.000 1.101 66 F CA -0.125 57.587 58.000 -0.480 0.000 1.251 66 F CB 0.679 39.196 39.000 -0.804 0.000 1.132 66 F HN 0.579 nan 8.300 nan 0.000 0.570 67 D N 5.848 125.726 120.400 -0.869 0.000 2.460 67 D HA 0.117 4.854 4.640 0.162 0.000 0.232 67 D C 0.657 176.337 176.300 -1.034 0.000 1.079 67 D CA -0.455 53.227 54.000 -0.531 0.000 0.864 67 D CB 0.947 41.493 40.800 -0.422 0.000 1.048 67 D HN 0.716 nan 8.370 nan 0.000 0.523 68 K N 1.124 121.119 120.400 -0.674 0.000 2.360 68 K HA -0.137 4.280 4.320 0.162 0.000 0.201 68 K C 1.348 177.789 176.600 -0.265 0.000 1.046 68 K CA 1.343 57.374 56.287 -0.426 0.000 0.945 68 K CB -0.334 32.152 32.500 -0.023 0.000 0.750 68 K HN 0.339 nan 8.250 nan 0.000 0.464 69 T N -1.067 113.347 114.554 -0.233 0.000 2.904 69 T HA -0.002 4.445 4.350 0.162 0.000 0.267 69 T C 1.602 176.197 174.700 -0.174 0.000 1.059 69 T CA 0.639 62.648 62.100 -0.152 0.000 1.137 69 T CB 0.073 68.877 68.868 -0.106 0.000 0.879 69 T HN 0.177 nan 8.240 nan 0.000 0.467 70 E N 0.739 120.782 120.200 -0.261 0.000 2.431 70 E HA 0.241 4.688 4.350 0.162 0.000 0.200 70 E C 1.686 178.135 176.600 -0.253 0.000 0.995 70 E CA 0.586 56.846 56.400 -0.232 0.000 0.915 70 E CB 0.202 29.756 29.700 -0.244 0.000 0.930 70 E HN 0.680 nan 8.360 nan 0.000 0.496 71 G N 2.714 111.267 108.800 -0.412 0.000 2.179 71 G HA2 -0.302 3.755 3.960 0.162 0.000 0.257 71 G HA3 -0.302 3.755 3.960 0.162 0.000 0.257 71 G C 0.603 175.298 174.900 -0.341 0.000 1.010 71 G CA 1.138 46.038 45.100 -0.334 0.000 0.736 71 G HN 0.388 nan 8.290 nan 0.000 0.513 72 T N -3.292 110.944 114.554 -0.530 0.000 2.923 72 T HA 0.671 5.118 4.350 0.162 0.000 0.281 72 T C -0.227 174.166 174.700 -0.513 0.000 0.995 72 T CA -0.821 61.065 62.100 -0.356 0.000 0.985 72 T CB 1.701 70.422 68.868 -0.246 0.000 1.114 72 T HN 0.396 nan 8.240 nan 0.000 0.548 73 W N 0.248 121.506 121.300 -0.069 0.000 2.573 73 W HA 0.666 5.416 4.660 0.151 0.000 0.326 73 W C 0.490 176.915 176.519 -0.157 0.000 1.049 73 W CA -0.955 56.377 57.345 -0.021 0.000 1.220 73 W CB 1.585 31.066 29.460 0.035 0.000 1.373 73 W HN 0.507 nan 8.180 nan 0.000 0.507 74 R N 2.198 122.734 120.500 0.060 0.000 2.854 74 R HA 0.682 5.119 4.340 0.162 0.000 0.271 74 R C -0.612 175.663 176.300 -0.041 0.000 0.996 74 R CA -1.200 54.791 56.100 -0.182 0.000 0.961 74 R CB 1.820 31.784 30.300 -0.559 0.000 1.182 74 R HN 0.372 nan 8.270 nan 0.000 0.479 75 L N 1.675 122.753 121.223 -0.242 0.000 2.416 75 L HA 0.442 4.879 4.340 0.162 0.000 0.262 75 L C -0.218 176.772 176.870 0.200 0.000 1.093 75 L CA -0.781 53.998 54.840 -0.102 0.000 0.801 75 L CB 0.632 42.400 42.059 -0.484 0.000 1.191 75 L HN 0.307 nan 8.230 nan 0.000 0.459 76 L N 1.384 122.794 121.223 0.312 0.000 2.265 76 L HA 0.264 4.701 4.340 0.162 0.000 0.289 76 L C -0.126 176.972 176.870 0.381 0.000 1.033 76 L CA -0.429 54.613 54.840 0.338 0.000 0.814 76 L CB 1.410 43.619 42.059 0.250 0.000 1.203 76 L HN 0.627 nan 8.230 nan 0.000 0.423 77 c N 2.893 121.703 118.600 0.350 0.000 2.642 77 c HA 0.059 4.726 4.570 0.162 0.000 0.420 77 c C 1.332 175.514 174.090 0.152 0.000 1.349 77 c CA -0.107 56.357 56.329 0.225 0.000 1.821 77 c CB 0.379 42.934 42.510 0.075 0.000 2.637 77 c HN 0.851 nan 8.230 nan 0.000 0.605 78 S N 3.595 119.369 115.700 0.124 0.000 2.549 78 S HA 0.441 5.008 4.470 0.162 0.000 0.286 78 S C 0.151 174.776 174.600 0.043 0.000 1.314 78 S CA 0.409 58.656 58.200 0.078 0.000 1.062 78 S CB 0.198 63.428 63.200 0.050 0.000 0.865 78 S HN 1.213 nan 8.310 nan 0.000 0.498 79 S N 4.028 119.749 115.700 0.035 0.000 2.705 79 S HA 0.505 5.072 4.470 0.162 0.000 0.280 79 S C 0.333 174.939 174.600 0.011 0.000 1.174 79 S CA -1.125 57.085 58.200 0.017 0.000 0.823 79 S CB 0.992 64.200 63.200 0.014 0.000 1.162 79 S HN 0.724 nan 8.310 nan 0.000 0.487 80 R N 0.376 120.877 120.500 0.002 0.000 2.316 80 R HA 0.136 4.573 4.340 0.162 0.000 0.202 80 R C 0.583 176.874 176.300 -0.014 0.000 1.029 80 R CA 0.849 56.949 56.100 0.000 0.000 1.018 80 R CB -0.341 29.957 30.300 -0.004 0.000 0.888 80 R HN 0.555 nan 8.270 nan 0.000 0.471 81 S N 0.814 116.497 115.700 -0.027 0.000 2.583 81 S HA 0.105 4.672 4.470 0.162 0.000 0.239 81 S C 0.755 175.300 174.600 -0.092 0.000 0.966 81 S CA -0.353 57.813 58.200 -0.056 0.000 0.973 81 S CB 0.138 63.307 63.200 -0.052 0.000 0.794 81 S HN 0.274 nan 8.310 nan 0.000 0.463 82 N N 3.242 121.887 118.700 -0.091 0.000 2.094 82 N HA -0.147 4.690 4.740 0.162 0.000 0.191 82 N C 1.927 177.160 175.510 -0.461 0.000 1.023 82 N CA 1.549 54.497 53.050 -0.170 0.000 0.857 82 N CB -0.540 37.926 38.487 -0.034 0.000 1.013 82 N HN 0.510 nan 8.380 nan 0.000 0.426 83 A N 0.955 123.448 122.820 -0.545 0.000 1.873 83 A HA -0.176 4.241 4.320 0.162 0.000 0.218 83 A C 2.323 179.723 177.584 -0.306 0.000 1.193 83 A CA 1.968 53.658 52.037 -0.579 0.000 0.629 83 A CB -0.507 18.357 19.000 -0.227 0.000 0.826 83 A HN 0.199 nan 8.150 nan 0.000 0.447 84 R N -0.345 120.038 120.500 -0.196 0.000 2.115 84 R HA 0.002 4.439 4.340 0.162 0.000 0.226 84 R C 1.788 178.010 176.300 -0.131 0.000 1.100 84 R CA 1.695 57.709 56.100 -0.143 0.000 0.980 84 R CB -1.065 29.167 30.300 -0.113 0.000 0.875 84 R HN 0.281 nan 8.270 nan 0.000 0.445 85 V N 0.764 120.603 119.914 -0.126 0.000 2.343 85 V HA -0.177 4.040 4.120 0.162 0.000 0.247 85 V C 2.334 178.381 176.094 -0.079 0.000 1.051 85 V CA 1.864 64.115 62.300 -0.081 0.000 1.036 85 V CB -0.934 30.859 31.823 -0.050 0.000 0.654 85 V HN 0.478 nan 8.190 nan 0.000 0.451 86 A N 0.580 123.324 122.820 -0.128 0.000 1.877 86 A HA -0.073 4.344 4.320 0.162 0.000 0.216 86 A C 2.433 179.962 177.584 -0.091 0.000 1.186 86 A CA 1.949 53.927 52.037 -0.098 0.000 0.620 86 A CB -1.272 17.643 19.000 -0.142 0.000 0.822 86 A HN 0.510 nan 8.150 nan 0.000 0.443 87 G N -0.130 108.596 108.800 -0.123 0.000 2.433 87 G HA2 -0.171 3.886 3.960 0.162 0.000 0.216 87 G HA3 -0.171 3.886 3.960 0.162 0.000 0.216 87 G C 1.503 176.314 174.900 -0.149 0.000 1.186 87 G CA 1.266 46.288 45.100 -0.130 0.000 0.779 87 G HN 0.517 nan 8.290 nan 0.000 0.543 88 L N 1.173 122.319 121.223 -0.128 0.000 2.046 88 L HA 0.008 4.446 4.340 0.162 0.000 0.208 88 L C 2.884 179.717 176.870 -0.062 0.000 1.077 88 L CA 2.389 57.158 54.840 -0.118 0.000 0.747 88 L CB -0.716 41.294 42.059 -0.082 0.000 0.896 88 L HN 0.176 nan 8.230 nan 0.000 0.432 89 S N -1.277 114.411 115.700 -0.020 0.000 2.356 89 S HA -0.216 4.351 4.470 0.162 0.000 0.223 89 S C 2.060 176.711 174.600 0.085 0.000 1.032 89 S CA 1.498 59.729 58.200 0.051 0.000 1.005 89 S CB -0.829 62.407 63.200 0.059 0.000 0.867 89 S HN 0.650 nan 8.310 nan 0.000 0.449 90 c N 1.717 120.340 118.600 0.038 0.000 2.429 90 c HA -0.058 4.609 4.570 0.162 0.000 0.277 90 c C 2.635 176.804 174.090 0.131 0.000 1.262 90 c CA 0.502 56.901 56.329 0.117 0.000 1.733 90 c CB -1.296 41.214 42.510 0.001 0.000 2.010 90 c HN 0.633 nan 8.230 nan 0.000 0.483 91 E N 0.601 120.738 120.200 -0.105 0.000 2.051 91 E HA -0.255 4.192 4.350 0.162 0.000 0.192 91 E C 2.028 178.610 176.600 -0.029 0.000 0.991 91 E CA 1.322 57.529 56.400 -0.322 0.000 0.799 91 E CB -0.224 28.955 29.700 -0.869 0.000 0.748 91 E HN 0.601 nan 8.360 nan 0.000 0.449 92 E N 0.641 120.852 120.200 0.019 0.000 2.085 92 E HA -0.158 4.289 4.350 0.162 0.000 0.194 92 E C 1.805 178.427 176.600 0.036 0.000 0.994 92 E CA 1.250 57.722 56.400 0.120 0.000 0.801 92 E CB 0.038 29.855 29.700 0.195 0.000 0.743 92 E HN 0.196 nan 8.360 nan 0.000 0.453 93 M N -1.712 117.912 119.600 0.040 0.000 2.619 93 M HA 0.118 4.696 4.480 0.162 0.000 0.251 93 M C 1.210 177.284 176.300 -0.376 0.000 1.106 93 M CA 0.949 56.139 55.300 -0.183 0.000 1.086 93 M CB 0.601 33.308 32.600 0.179 0.000 1.465 93 M HN 0.365 nan 8.290 nan 0.000 0.506 94 G N 0.064 108.755 108.800 -0.182 0.000 2.179 94 G HA2 -0.206 3.851 3.960 0.162 0.000 0.220 94 G HA3 -0.206 3.851 3.960 0.162 0.000 0.220 94 G C -0.062 174.731 174.900 -0.178 0.000 0.990 94 G CA -0.672 44.307 45.100 -0.202 0.000 0.646 94 G HN 0.321 nan 8.290 nan 0.000 0.517 95 F N -0.436 119.540 119.950 0.043 0.000 2.380 95 F HA 0.632 5.255 4.527 0.161 0.000 0.325 95 F C 1.501 177.376 175.800 0.125 0.000 1.136 95 F CA -0.431 57.604 58.000 0.057 0.000 1.171 95 F CB 0.807 39.821 39.000 0.022 0.000 1.230 95 F HN -0.032 nan 8.300 nan 0.000 0.554 96 L N 1.403 122.825 121.223 0.330 0.000 2.109 96 L HA 0.062 4.499 4.340 0.162 0.000 0.207 96 L C 0.726 177.691 176.870 0.159 0.000 1.086 96 L CA 1.527 56.550 54.840 0.306 0.000 0.760 96 L CB -0.405 41.777 42.059 0.206 0.000 0.910 96 L HN 0.759 nan 8.230 nan 0.000 0.437 97 R N -2.220 118.334 120.500 0.091 0.000 2.832 97 R HA 0.589 5.026 4.340 0.162 0.000 0.283 97 R C -1.441 174.848 176.300 -0.017 0.000 0.998 97 R CA -0.402 55.687 56.100 -0.018 0.000 0.843 97 R CB 0.337 30.623 30.300 -0.024 0.000 1.332 97 R HN -0.129 nan 8.270 nan 0.000 0.490 98 A N 1.179 123.972 122.820 -0.045 0.000 2.274 98 A HA 0.497 4.914 4.320 0.162 0.000 0.309 98 A C 0.869 178.448 177.584 -0.008 0.000 1.226 98 A CA -0.915 51.097 52.037 -0.042 0.000 0.853 98 A CB 0.440 19.416 19.000 -0.041 0.000 1.146 98 A HN 0.674 nan 8.150 nan 0.000 0.518 99 L N 1.688 122.907 121.223 -0.008 0.000 2.044 99 L HA 0.057 4.494 4.340 0.162 0.000 0.205 99 L C 1.390 178.275 176.870 0.025 0.000 1.075 99 L CA 1.670 56.517 54.840 0.012 0.000 0.747 99 L CB -0.435 41.627 42.059 0.005 0.000 0.903 99 L HN 0.921 nan 8.230 nan 0.000 0.435 100 T N -3.576 110.994 114.554 0.026 0.000 2.762 100 T HA 0.455 4.902 4.350 0.162 0.000 0.301 100 T C -1.108 173.646 174.700 0.090 0.000 1.299 100 T CA -0.897 61.226 62.100 0.039 0.000 1.005 100 T CB 2.292 71.141 68.868 -0.032 0.000 1.377 100 T HN 0.284 nan 8.240 nan 0.000 0.504 101 H N -1.200 117.848 119.070 -0.038 0.000 2.990 101 H HA 0.837 5.490 4.556 0.161 0.000 0.336 101 H C -1.207 174.096 175.328 -0.041 0.000 1.306 101 H CA -0.541 55.484 56.048 -0.038 0.000 1.118 101 H CB 1.354 31.097 29.762 -0.032 0.000 1.856 101 H HN 1.215 nan 8.280 nan 0.000 0.538 102 S N 0.238 115.913 115.700 -0.041 0.000 2.661 102 S HA 0.397 4.964 4.470 0.162 0.000 0.268 102 S C -1.191 173.375 174.600 -0.056 0.000 1.162 102 S CA -1.111 57.021 58.200 -0.113 0.000 0.817 102 S CB 2.499 65.625 63.200 -0.122 0.000 1.141 102 S HN 0.721 nan 8.310 nan 0.000 0.477 103 E N 0.016 120.155 120.200 -0.102 0.000 2.202 103 E HA 0.668 5.116 4.350 0.162 0.000 0.272 103 E C -1.176 175.267 176.600 -0.263 0.000 0.951 103 E CA -0.721 55.588 56.400 -0.152 0.000 0.813 103 E CB 1.640 31.278 29.700 -0.103 0.000 1.151 103 E HN 0.448 nan 8.360 nan 0.000 0.398 104 L N 1.509 122.421 121.223 -0.517 0.000 2.341 104 L HA 0.414 4.851 4.340 0.162 0.000 0.267 104 L C -0.756 175.754 176.870 -0.600 0.000 1.009 104 L CA -0.998 53.445 54.840 -0.662 0.000 0.819 104 L CB 1.957 43.376 42.059 -1.067 0.000 1.323 104 L HN 0.473 nan 8.230 nan 0.000 0.425 105 D N 0.726 120.987 120.400 -0.231 0.000 2.381 105 D HA 0.143 4.880 4.640 0.162 0.000 0.235 105 D C 0.447 176.889 176.300 0.236 0.000 1.068 105 D CA -0.358 53.654 54.000 0.020 0.000 0.832 105 D CB 2.259 43.066 40.800 0.011 0.000 1.101 105 D HN 0.211 nan 8.370 nan 0.000 0.515 106 V N 5.464 125.666 119.914 0.480 0.000 2.568 106 V HA -0.204 4.013 4.120 0.162 0.000 0.253 106 V C 1.993 178.218 176.094 0.217 0.000 1.072 106 V CA 1.840 64.403 62.300 0.439 0.000 1.084 106 V CB -0.283 31.774 31.823 0.391 0.000 0.676 106 V HN 0.544 nan 8.190 nan 0.000 0.469 107 R N -0.074 120.522 120.500 0.159 0.000 2.148 107 R HA -0.064 4.373 4.340 0.162 0.000 0.223 107 R C 2.044 178.390 176.300 0.076 0.000 1.088 107 R CA 1.739 57.897 56.100 0.096 0.000 0.985 107 R CB -0.331 30.012 30.300 0.070 0.000 0.880 107 R HN 0.760 nan 8.270 nan 0.000 0.451 108 T N -4.457 110.146 114.554 0.081 0.000 2.959 108 T HA 0.314 4.762 4.350 0.162 0.000 0.254 108 T C 1.558 176.299 174.700 0.069 0.000 1.003 108 T CA 0.227 62.361 62.100 0.057 0.000 0.950 108 T CB 0.799 69.686 68.868 0.032 0.000 1.090 108 T HN 0.114 nan 8.240 nan 0.000 0.503 109 A N 1.109 123.999 122.820 0.116 0.000 2.197 109 A HA 0.719 5.136 4.320 0.162 0.000 0.210 109 A C 1.484 179.164 177.584 0.159 0.000 1.180 109 A CA 0.433 52.558 52.037 0.145 0.000 0.846 109 A CB -0.651 18.469 19.000 0.200 0.000 0.884 109 A HN 1.396 nan 8.150 nan 0.000 0.487 110 G N -1.860 107.027 108.800 0.145 0.000 2.860 110 G HA2 0.181 4.239 3.960 0.162 0.000 0.553 110 G HA3 0.181 4.239 3.960 0.162 0.000 0.553 110 G C 0.790 175.718 174.900 0.046 0.000 1.439 110 G CA -0.202 44.949 45.100 0.085 0.000 0.879 110 G HN 1.366 nan 8.290 nan 0.000 0.545 111 A N 0.229 123.024 122.820 -0.043 0.000 2.030 111 A HA 0.733 5.150 4.320 0.162 0.000 0.215 111 A C 2.280 179.777 177.584 -0.146 0.000 1.164 111 A CA 1.986 53.921 52.037 -0.170 0.000 0.697 111 A CB -0.626 18.269 19.000 -0.174 0.000 0.827 111 A HN 2.905 nan 8.150 nan 0.000 0.457 112 A N -1.156 121.624 122.820 -0.066 0.000 2.203 112 A HA 0.247 4.665 4.320 0.162 0.000 0.279 112 A C 1.667 179.210 177.584 -0.069 0.000 1.396 112 A CA 1.184 53.192 52.037 -0.048 0.000 0.747 112 A CB -1.959 17.028 19.000 -0.021 0.000 1.151 112 A HN 2.521 nan 8.150 nan 0.000 0.345 113 G N -0.921 107.845 108.800 -0.058 0.000 2.149 113 G HA2 0.179 4.236 3.960 0.162 0.000 0.235 113 G HA3 0.179 4.236 3.960 0.162 0.000 0.235 113 G C 0.644 175.536 174.900 -0.015 0.000 1.018 113 G CA 1.145 46.225 45.100 -0.034 0.000 0.728 113 G HN 2.951 nan 8.290 nan 0.000 0.508 114 T N -2.846 111.662 114.554 -0.076 0.000 2.916 114 T HA 0.764 5.211 4.350 0.162 0.000 0.292 114 T C -0.182 174.418 174.700 -0.166 0.000 1.055 114 T CA -0.038 62.002 62.100 -0.099 0.000 1.009 114 T CB 2.391 71.126 68.868 -0.222 0.000 1.118 114 T HN 0.607 nan 8.240 nan 0.000 0.497 115 S N 0.941 116.525 115.700 -0.194 0.000 2.158 115 S HA 0.740 5.307 4.470 0.162 0.000 0.160 115 S C 0.460 174.883 174.600 -0.295 0.000 1.693 115 S CA -0.199 57.874 58.200 -0.210 0.000 1.251 115 S CB 0.204 63.316 63.200 -0.146 0.000 1.153 115 S HN 1.608 nan 8.310 nan 0.000 0.439 116 G N 1.698 110.246 108.800 -0.420 0.000 2.466 116 G HA2 0.059 4.116 3.960 0.162 0.000 0.316 116 G HA3 0.059 4.116 3.960 0.162 0.000 0.316 116 G C -1.377 173.103 174.900 -0.699 0.000 1.270 116 G CA -0.943 43.915 45.100 -0.403 0.000 0.982 116 G HN 0.384 nan 8.290 nan 0.000 0.506 117 F N -1.190 118.631 119.950 -0.215 0.000 2.620 117 F HA 0.856 5.445 4.527 0.104 0.000 0.320 117 F C -0.332 175.356 175.800 -0.188 0.000 1.069 117 F CA -0.822 57.085 58.000 -0.154 0.000 0.953 117 F CB 2.014 40.987 39.000 -0.043 0.000 1.322 117 F HN 0.415 nan 8.300 nan 0.000 0.479 118 F N 0.719 120.791 119.950 0.203 0.000 2.532 118 F HA 0.625 5.195 4.527 0.071 0.000 0.321 118 F C -0.400 175.471 175.800 0.118 0.000 1.089 118 F CA -1.391 56.675 58.000 0.110 0.000 0.926 118 F CB 1.723 40.764 39.000 0.069 0.000 1.168 118 F HN 0.314 nan 8.300 nan 0.000 0.459 119 c N 2.868 121.651 118.600 0.306 0.000 2.417 119 c HA 0.725 5.392 4.570 0.162 0.000 0.324 119 c C -0.338 173.816 174.090 0.106 0.000 1.240 119 c CA -0.973 55.455 56.329 0.165 0.000 1.632 119 c CB 1.368 43.942 42.510 0.107 0.000 2.241 119 c HN 0.486 nan 8.230 nan 0.000 0.499 120 V N 3.187 123.141 119.914 0.066 0.000 2.498 120 V HA 0.164 4.381 4.120 0.162 0.000 0.279 120 V C 0.341 176.441 176.094 0.010 0.000 1.048 120 V CA 0.020 62.334 62.300 0.022 0.000 0.967 120 V CB 1.166 32.995 31.823 0.010 0.000 0.988 120 V HN 0.823 nan 8.190 nan 0.000 0.473 121 D N 4.076 124.475 120.400 -0.002 0.000 2.383 121 D HA 0.055 4.792 4.640 0.162 0.000 0.245 121 D C 1.102 177.394 176.300 -0.014 0.000 1.263 121 D CA 0.057 54.056 54.000 -0.002 0.000 0.936 121 D CB 0.778 41.577 40.800 -0.002 0.000 1.053 121 D HN 0.666 nan 8.370 nan 0.000 0.507 122 E N 1.698 121.890 120.200 -0.014 0.000 2.409 122 E HA -0.068 4.379 4.350 0.162 0.000 0.198 122 E C 1.750 178.329 176.600 -0.036 0.000 1.024 122 E CA 0.382 56.765 56.400 -0.029 0.000 0.861 122 E CB 0.293 29.979 29.700 -0.023 0.000 0.788 122 E HN 0.588 nan 8.360 nan 0.000 0.521 123 G N 0.987 109.778 108.800 -0.015 0.000 2.453 123 G HA2 -0.176 3.881 3.960 0.162 0.000 0.215 123 G HA3 -0.176 3.881 3.960 0.162 0.000 0.215 123 G C 1.606 176.513 174.900 0.011 0.000 1.147 123 G CA -0.025 45.075 45.100 0.000 0.000 0.802 123 G HN 0.075 nan 8.290 nan 0.000 0.535 124 R N -0.803 119.701 120.500 0.007 0.000 2.223 124 R HA 0.230 4.667 4.340 0.162 0.000 0.198 124 R C 2.260 178.541 176.300 -0.031 0.000 0.984 124 R CA -0.050 56.066 56.100 0.027 0.000 1.018 124 R CB -0.287 30.028 30.300 0.025 0.000 0.945 124 R HN 0.291 nan 8.270 nan 0.000 0.479 125 L N 2.365 123.549 121.223 -0.065 0.000 2.013 125 L HA -0.119 4.318 4.340 0.162 0.000 0.212 125 L C -1.001 175.785 176.870 -0.140 0.000 1.073 125 L CA 2.098 56.887 54.840 -0.085 0.000 0.753 125 L CB -0.890 41.123 42.059 -0.077 0.000 0.890 125 L HN 0.001 nan 8.230 nan 0.000 0.432 126 P HA -0.124 nan 4.420 nan 0.000 0.220 126 P C 0.321 177.391 177.300 -0.384 0.000 1.148 126 P CA 1.449 64.327 63.100 -0.371 0.000 0.803 126 P CB -0.131 31.235 31.700 -0.557 0.000 0.782 127 H N -2.030 117.029 119.070 -0.017 0.000 2.503 127 H HA 0.359 5.013 4.556 0.163 0.000 0.296 127 H C 0.195 175.516 175.328 -0.012 0.000 1.097 127 H CA 0.267 56.307 56.048 -0.013 0.000 1.055 127 H CB -0.083 29.672 29.762 -0.011 0.000 1.580 127 H HN 0.012 nan 8.280 nan 0.000 0.546 128 T N -0.164 114.413 114.554 0.039 0.000 2.896 128 T HA 0.258 4.705 4.350 0.162 0.000 0.297 128 T C 0.531 175.237 174.700 0.010 0.000 1.108 128 T CA -0.389 61.726 62.100 0.026 0.000 1.004 128 T CB 2.226 71.097 68.868 0.007 0.000 1.159 128 T HN 0.260 nan 8.240 nan 0.000 0.499 129 Q N 0.626 120.437 119.800 0.018 0.000 2.280 129 Q HA 0.262 4.699 4.340 0.162 0.000 0.228 129 Q C -0.097 175.917 176.000 0.024 0.000 0.857 129 Q CA -0.138 55.679 55.803 0.024 0.000 0.939 129 Q CB 0.783 29.547 28.738 0.043 0.000 1.114 129 Q HN 0.188 nan 8.270 nan 0.000 0.514 130 R N 1.288 121.797 120.500 0.015 0.000 2.360 130 R HA 0.163 4.600 4.340 0.162 0.000 0.318 130 R C 0.645 176.938 176.300 -0.012 0.000 0.950 130 R CA -0.357 55.751 56.100 0.013 0.000 0.837 130 R CB 1.471 31.778 30.300 0.012 0.000 1.165 130 R HN 0.084 nan 8.270 nan 0.000 0.458 131 L N 3.878 125.094 121.223 -0.012 0.000 2.079 131 L HA -0.112 4.326 4.340 0.162 0.000 0.210 131 L C 1.590 178.408 176.870 -0.087 0.000 1.081 131 L CA 1.850 56.666 54.840 -0.039 0.000 0.752 131 L CB -0.380 41.668 42.059 -0.017 0.000 0.896 131 L HN 0.661 nan 8.230 nan 0.000 0.433 132 L N -0.705 120.462 121.223 -0.092 0.000 2.261 132 L HA -0.213 4.224 4.340 0.162 0.000 0.216 132 L C 2.282 179.068 176.870 -0.140 0.000 1.114 132 L CA 1.293 56.042 54.840 -0.152 0.000 0.777 132 L CB -0.692 41.298 42.059 -0.116 0.000 0.910 132 L HN 0.413 nan 8.230 nan 0.000 0.440 133 E N -0.234 119.914 120.200 -0.086 0.000 2.371 133 E HA -0.079 4.368 4.350 0.162 0.000 0.194 133 E C 1.441 178.004 176.600 -0.062 0.000 1.012 133 E CA 0.881 57.243 56.400 -0.063 0.000 0.860 133 E CB 0.285 29.966 29.700 -0.033 0.000 0.811 133 E HN 0.489 nan 8.360 nan 0.000 0.502 134 V N -0.659 119.210 119.914 -0.075 0.000 3.121 134 V HA 0.319 4.537 4.120 0.162 0.000 0.344 134 V C 0.254 176.302 176.094 -0.077 0.000 1.390 134 V CA -0.575 61.690 62.300 -0.059 0.000 1.177 134 V CB -0.960 30.838 31.823 -0.041 0.000 1.163 134 V HN 0.072 nan 8.190 nan 0.000 0.484 135 I N -0.670 119.815 120.570 -0.142 0.000 2.693 135 I HA 0.998 5.265 4.170 0.162 0.000 0.303 135 I C -0.303 175.749 176.117 -0.109 0.000 1.025 135 I CA -0.635 60.560 61.300 -0.175 0.000 1.086 135 I CB 2.311 40.049 38.000 -0.438 0.000 1.268 135 I HN 0.186 nan 8.210 nan 0.000 0.440 136 S N 2.978 118.732 115.700 0.091 0.000 2.556 136 S HA 0.601 5.168 4.470 0.162 0.000 0.271 136 S C -0.682 174.142 174.600 0.375 0.000 1.135 136 S CA -0.845 57.482 58.200 0.211 0.000 0.858 136 S CB 1.601 64.861 63.200 0.100 0.000 1.114 136 S HN 0.580 nan 8.310 nan 0.000 0.468 137 V N 1.582 121.673 119.914 0.296 0.000 2.673 137 V HA 0.392 4.609 4.120 0.162 0.000 0.303 137 V C 0.824 176.972 176.094 0.089 0.000 1.046 137 V CA 0.043 62.411 62.300 0.115 0.000 1.126 137 V CB -0.530 31.285 31.823 -0.013 0.000 0.934 137 V HN 1.325 nan 8.190 nan 0.000 0.487 138 c N 2.248 120.897 118.600 0.081 0.000 3.241 138 c HA 0.541 5.208 4.570 0.162 0.000 0.312 138 c C 0.938 175.060 174.090 0.055 0.000 1.350 138 c CA -0.753 55.612 56.329 0.060 0.000 1.415 138 c CB 1.657 44.204 42.510 0.062 0.000 1.770 138 c HN 0.739 nan 8.230 nan 0.000 0.466 139 D N -0.537 119.868 120.400 0.008 0.000 2.183 139 D HA -0.054 4.684 4.640 0.162 0.000 0.203 139 D C 1.297 177.509 176.300 -0.148 0.000 0.969 139 D CA 1.688 55.680 54.000 -0.013 0.000 0.842 139 D CB -0.211 40.576 40.800 -0.022 0.000 0.957 139 D HN 0.977 nan 8.370 nan 0.000 0.484 140 c N 2.135 120.601 118.600 -0.224 0.000 3.514 140 c HA -0.118 4.550 4.570 0.162 0.000 0.286 140 c C -0.625 173.221 174.090 -0.405 0.000 1.302 140 c CA -0.335 55.733 56.329 -0.436 0.000 2.239 140 c CB -1.298 40.615 42.510 -0.995 0.000 1.429 140 c HN 0.281 nan 8.230 nan 0.000 0.565 141 P HA -0.211 nan 4.420 nan 0.000 0.215 141 P C 1.434 178.670 177.300 -0.106 0.000 1.157 141 P CA 2.454 65.483 63.100 -0.120 0.000 0.874 141 P CB -0.231 31.425 31.700 -0.073 0.000 0.790 142 R N -0.793 119.642 120.500 -0.108 0.000 2.280 142 R HA 0.155 4.592 4.340 0.162 0.000 0.207 142 R C 1.643 177.911 176.300 -0.053 0.000 1.043 142 R CA 1.021 57.082 56.100 -0.065 0.000 1.006 142 R CB -1.203 29.068 30.300 -0.049 0.000 0.885 142 R HN 0.188 nan 8.270 nan 0.000 0.467 143 G N 0.946 109.667 108.800 -0.132 0.000 2.143 143 G HA2 -0.300 3.757 3.960 0.162 0.000 0.248 143 G HA3 -0.300 3.757 3.960 0.162 0.000 0.248 143 G C -0.375 174.633 174.900 0.181 0.000 0.991 143 G CA 0.215 45.299 45.100 -0.026 0.000 0.689 143 G HN 0.297 nan 8.290 nan 0.000 0.522 144 R N 0.002 120.549 120.500 0.078 0.000 2.265 144 R HA 0.700 5.137 4.340 0.162 0.000 0.319 144 R C 0.317 176.752 176.300 0.225 0.000 1.006 144 R CA -0.479 55.680 56.100 0.099 0.000 0.880 144 R CB 0.278 30.578 30.300 -0.000 0.000 1.077 144 R HN 0.434 nan 8.270 nan 0.000 0.454 145 F N 0.525 120.554 119.950 0.132 0.000 2.631 145 F HA 0.635 5.249 4.527 0.144 0.000 0.328 145 F C -0.884 174.991 175.800 0.126 0.000 1.067 145 F CA -1.862 56.246 58.000 0.179 0.000 0.969 145 F CB 0.795 39.980 39.000 0.308 0.000 1.332 145 F HN 0.177 nan 8.300 nan 0.000 0.490 146 L N 2.404 123.800 121.223 0.289 0.000 2.305 146 L HA 0.763 5.200 4.340 0.162 0.000 0.281 146 L C -0.427 176.539 176.870 0.160 0.000 1.085 146 L CA -0.396 54.539 54.840 0.159 0.000 0.813 146 L CB 0.624 42.774 42.059 0.151 0.000 1.157 146 L HN 0.916 nan 8.230 nan 0.000 0.436 147 A N 4.455 127.319 122.820 0.072 0.000 2.365 147 A HA 0.950 5.367 4.320 0.162 0.000 0.318 147 A C -1.030 176.593 177.584 0.065 0.000 1.091 147 A CA -0.084 51.988 52.037 0.060 0.000 0.763 147 A CB 1.412 20.407 19.000 -0.009 0.000 1.248 147 A HN 1.121 nan 8.150 nan 0.000 0.442 148 A N 2.104 124.947 122.820 0.038 0.000 2.408 148 A HA 0.655 5.072 4.320 0.162 0.000 0.295 148 A C -0.830 176.724 177.584 -0.049 0.000 1.040 148 A CA -0.332 51.717 52.037 0.020 0.000 0.707 148 A CB 0.680 19.686 19.000 0.009 0.000 1.235 148 A HN 0.728 nan 8.150 nan 0.000 0.418 149 I N 2.894 123.434 120.570 -0.050 0.000 2.256 149 I HA 0.136 4.404 4.170 0.162 0.000 0.294 149 I C -0.136 175.893 176.117 -0.146 0.000 1.127 149 I CA -0.238 61.004 61.300 -0.096 0.000 1.247 149 I CB 0.089 38.054 38.000 -0.058 0.000 1.460 149 I HN 0.558 nan 8.210 nan 0.000 0.511 150 c N 4.166 122.586 118.600 -0.300 0.000 2.595 150 c HA 0.089 4.756 4.570 0.162 0.000 0.384 150 c C 0.921 174.834 174.090 -0.295 0.000 1.289 150 c CA -0.521 55.568 56.329 -0.401 0.000 2.372 150 c CB 0.589 42.498 42.510 -1.001 0.000 2.593 150 c HN 0.628 nan 8.230 nan 0.000 0.639 151 Q N 1.616 121.357 119.800 -0.099 0.000 2.262 151 Q HA 0.072 4.509 4.340 0.162 0.000 0.272 151 Q C -0.184 175.902 176.000 0.142 0.000 1.076 151 Q CA 0.030 55.856 55.803 0.039 0.000 0.905 151 Q CB 0.334 29.140 28.738 0.114 0.000 1.182 151 Q HN 0.746 nan 8.270 nan 0.000 0.390 152 D N 2.633 123.102 120.400 0.116 0.000 2.472 152 D HA 0.096 4.833 4.640 0.162 0.000 0.237 152 D C -0.832 175.635 176.300 0.278 0.000 1.141 152 D CA 0.150 54.284 54.000 0.223 0.000 0.875 152 D CB 0.422 41.307 40.800 0.143 0.000 1.192 152 D HN 0.638 nan 8.370 nan 0.000 0.450 153 c N 0.234 119.020 118.600 0.309 0.000 3.239 153 c HA 0.864 5.532 4.570 0.162 0.000 0.317 153 c C 1.017 175.206 174.090 0.165 0.000 1.310 153 c CA -0.197 56.263 56.329 0.217 0.000 1.371 153 c CB 0.954 43.557 42.510 0.156 0.000 1.714 153 c HN 1.000 nan 8.230 nan 0.000 0.473 154 G N 1.212 110.108 108.800 0.161 0.000 2.159 154 G HA2 -0.159 3.898 3.960 0.162 0.000 0.256 154 G HA3 -0.159 3.898 3.960 0.162 0.000 0.256 154 G C -0.135 175.002 174.900 0.395 0.000 0.977 154 G CA 0.469 45.621 45.100 0.087 0.000 0.652 154 G HN 1.057 nan 8.290 nan 0.000 0.531 155 R N -0.213 120.539 120.500 0.420 0.000 2.670 155 R HA 0.588 5.025 4.340 0.162 0.000 0.289 155 R C 0.257 176.736 176.300 0.299 0.000 0.965 155 R CA -0.979 55.333 56.100 0.353 0.000 0.899 155 R CB 1.465 31.889 30.300 0.208 0.000 1.173 155 R HN 0.205 nan 8.270 nan 0.000 0.456 156 R N 1.449 122.073 120.500 0.206 0.000 2.539 156 R HA 0.186 4.623 4.340 0.162 0.000 0.275 156 R C 0.438 176.753 176.300 0.025 0.000 1.077 156 R CA -0.355 55.771 56.100 0.044 0.000 1.097 156 R CB 0.732 31.009 30.300 -0.040 0.000 1.018 156 R HN 0.284 nan 8.270 nan 0.000 0.483 157 K N 2.293 122.676 120.400 -0.029 0.000 2.478 157 K HA 0.226 4.643 4.320 0.162 0.000 0.205 157 K C 0.122 176.674 176.600 -0.080 0.000 1.033 157 K CA -0.027 56.236 56.287 -0.041 0.000 1.091 157 K CB 0.363 32.835 32.500 -0.046 0.000 0.844 157 K HN 0.450 nan 8.250 nan 0.000 0.507 158 L N 2.114 123.286 121.223 -0.085 0.000 2.452 158 L HA 0.168 4.605 4.340 0.162 0.000 0.267 158 L C -1.285 175.551 176.870 -0.056 0.000 1.188 158 L CA -1.537 53.251 54.840 -0.087 0.000 0.821 158 L CB -0.490 41.524 42.059 -0.074 0.000 1.102 158 L HN -0.056 nan 8.230 nan 0.000 0.470 164 V N 3.842 123.781 119.914 0.042 0.000 2.427 164 V HA 0.729 4.946 4.120 0.162 0.000 0.286 164 V C 1.098 177.221 176.094 0.047 0.000 1.034 164 V CA 0.488 62.815 62.300 0.045 0.000 0.893 164 V CB 1.283 33.140 31.823 0.056 0.000 0.982 164 V HN 1.163 nan 8.190 nan 0.000 0.452 165 G N 3.346 112.167 108.800 0.034 0.000 2.148 165 G HA2 -0.140 3.917 3.960 0.162 0.000 0.254 165 G HA3 -0.140 3.917 3.960 0.162 0.000 0.254 165 G C 0.456 175.371 174.900 0.026 0.000 0.981 165 G CA 0.176 45.292 45.100 0.027 0.000 0.670 165 G HN 1.310 nan 8.290 nan 0.000 0.528 166 G N -0.577 108.235 108.800 0.021 0.000 2.702 166 G HA2 0.879 4.936 3.960 0.162 0.000 0.254 166 G HA3 0.879 4.936 3.960 0.162 0.000 0.254 166 G C 0.037 174.941 174.900 0.007 0.000 1.380 166 G CA -0.223 44.884 45.100 0.011 0.000 1.042 166 G HN 1.142 nan 8.290 nan 0.000 0.557 167 R N -1.073 119.428 120.500 0.002 0.000 2.799 167 R HA 0.431 4.868 4.340 0.162 0.000 0.270 167 R C -1.784 174.515 176.300 -0.001 0.000 1.010 167 R CA -0.854 55.251 56.100 0.007 0.000 0.916 167 R CB 1.054 31.367 30.300 0.021 0.000 1.228 167 R HN 0.277 nan 8.270 nan 0.000 0.469 168 D N 1.237 121.639 120.400 0.004 0.000 2.455 168 D HA 0.092 4.829 4.640 0.162 0.000 0.241 168 D C -0.161 176.147 176.300 0.013 0.000 1.138 168 D CA 0.693 54.693 54.000 0.001 0.000 0.877 168 D CB 1.377 42.184 40.800 0.012 0.000 1.187 168 D HN 0.447 nan 8.370 nan 0.000 0.451 169 T N 0.173 114.732 114.554 0.009 0.000 2.893 169 T HA 0.619 5.066 4.350 0.162 0.000 0.279 169 T C -0.224 174.484 174.700 0.014 0.000 0.991 169 T CA -0.586 61.545 62.100 0.051 0.000 0.950 169 T CB 0.550 69.507 68.868 0.149 0.000 1.223 169 T HN 0.380 nan 8.240 nan 0.000 0.585 170 S N 0.414 116.106 115.700 -0.012 0.000 2.638 170 S HA 0.654 5.222 4.470 0.162 0.000 0.302 170 S C -0.489 174.065 174.600 -0.076 0.000 1.096 170 S CA -0.971 57.205 58.200 -0.041 0.000 0.953 170 S CB 0.591 63.764 63.200 -0.044 0.000 1.107 170 S HN 0.685 nan 8.310 nan 0.000 0.503 171 L N 1.788 122.961 121.223 -0.082 0.000 2.559 171 L HA 0.353 4.790 4.340 0.162 0.000 0.282 171 L C 1.628 178.502 176.870 0.006 0.000 1.232 171 L CA 1.320 56.086 54.840 -0.123 0.000 0.885 171 L CB -0.246 41.607 42.059 -0.343 0.000 1.131 171 L HN 1.275 nan 8.230 nan 0.000 0.498 172 G N 2.392 111.212 108.800 0.033 0.000 2.199 172 G HA2 -0.334 3.723 3.960 0.162 0.000 0.254 172 G HA3 -0.334 3.723 3.960 0.162 0.000 0.254 172 G C 1.183 175.903 174.900 -0.300 0.000 0.982 172 G CA 0.589 45.697 45.100 0.013 0.000 0.632 172 G HN 0.693 nan 8.290 nan 0.000 0.529 173 R N -0.680 119.549 120.500 -0.451 0.000 2.090 173 R HA 0.122 4.559 4.340 0.162 0.000 0.228 173 R C 0.471 175.890 176.300 -1.468 0.000 1.110 173 R CA 1.330 56.884 56.100 -0.909 0.000 0.973 173 R CB -0.052 29.697 30.300 -0.917 0.000 0.869 173 R HN 0.517 nan 8.270 nan 0.000 0.440 174 W N 0.519 121.427 121.300 -0.654 0.000 1.890 174 W HA 0.354 5.111 4.660 0.161 0.000 0.293 174 W C -1.945 173.900 176.519 -1.123 0.000 0.895 174 W CA -1.616 55.044 57.345 -1.141 0.000 1.968 174 W CB 1.517 30.560 29.460 -0.695 0.000 2.198 174 W HN 0.008 nan 8.180 nan 0.000 0.401 175 P HA -0.175 nan 4.420 nan 0.000 0.228 175 P C 0.698 177.886 177.300 -0.187 0.000 1.151 175 P CA 1.434 64.282 63.100 -0.420 0.000 0.770 175 P CB 0.040 31.582 31.700 -0.264 0.000 0.786 176 W N -0.454 120.929 121.300 0.139 0.000 3.077 176 W HA 0.338 5.095 4.660 0.163 0.000 0.266 176 W C 0.791 177.406 176.519 0.160 0.000 1.300 176 W CA -0.480 56.953 57.345 0.146 0.000 1.586 176 W CB -1.484 28.063 29.460 0.145 0.000 1.103 176 W HN -0.135 nan 8.180 nan 0.000 0.652 177 Q N 2.995 122.878 119.800 0.138 0.000 2.289 177 Q HA 0.314 4.751 4.340 0.162 0.000 0.273 177 Q C -0.258 175.935 176.000 0.322 0.000 1.029 177 Q CA -0.069 55.864 55.803 0.217 0.000 0.896 177 Q CB 0.951 29.701 28.738 0.021 0.000 1.182 177 Q HN 0.232 nan 8.270 nan 0.000 0.385 178 V N 0.768 120.929 119.914 0.411 0.000 3.001 178 V HA 0.810 5.027 4.120 0.162 0.000 0.314 178 V C -0.662 175.786 176.094 0.590 0.000 1.099 178 V CA -0.789 61.781 62.300 0.451 0.000 0.989 178 V CB 1.999 34.000 31.823 0.296 0.000 1.040 178 V HN 0.717 nan 8.190 nan 0.000 0.434 179 S N 2.675 118.659 115.700 0.473 0.000 2.437 179 S HA 0.705 5.272 4.470 0.162 0.000 0.305 179 S C -0.686 174.077 174.600 0.272 0.000 1.109 179 S CA -0.689 57.720 58.200 0.349 0.000 1.099 179 S CB 0.444 63.564 63.200 -0.133 0.000 1.004 179 S HN 0.754 nan 8.310 nan 0.000 0.475 180 L N 5.688 127.035 121.223 0.208 0.000 2.265 180 L HA 0.564 5.001 4.340 0.162 0.000 0.289 180 L C 0.210 177.265 176.870 0.309 0.000 1.033 180 L CA -0.500 54.488 54.840 0.246 0.000 0.814 180 L CB 0.979 43.091 42.059 0.089 0.000 1.203 180 L HN 0.595 nan 8.230 nan 0.000 0.423 181 R N 2.636 123.351 120.500 0.358 0.000 2.562 181 R HA 0.484 4.921 4.340 0.162 0.000 0.298 181 R C -1.452 174.865 176.300 0.029 0.000 0.961 181 R CA -0.746 55.434 56.100 0.133 0.000 0.881 181 R CB 2.333 32.644 30.300 0.018 0.000 1.159 181 R HN 0.334 nan 8.270 nan 0.000 0.450 182 Y N 2.370 122.383 120.300 -0.478 0.000 2.331 182 Y HA 0.141 4.788 4.550 0.162 0.000 0.334 182 Y C -0.427 175.220 175.900 -0.421 0.000 0.960 182 Y CA -0.724 56.907 58.100 -0.781 0.000 1.130 182 Y CB 1.131 38.795 38.460 -1.327 0.000 1.164 182 Y HN 0.729 nan 8.280 nan 0.000 0.458 183 D N 4.447 124.461 120.400 -0.642 0.000 2.737 183 D HA -0.207 4.530 4.640 0.162 0.000 0.233 183 D C 1.145 177.307 176.300 -0.230 0.000 1.155 183 D CA 2.024 55.774 54.000 -0.417 0.000 0.667 183 D CB -1.097 39.474 40.800 -0.381 0.000 1.060 183 D HN 1.201 nan 8.370 nan 0.000 0.427 184 G N -1.911 106.772 108.800 -0.195 0.000 2.175 184 G HA2 -0.062 3.995 3.960 0.162 0.000 0.244 184 G HA3 -0.062 3.995 3.960 0.162 0.000 0.244 184 G C 0.324 175.149 174.900 -0.126 0.000 0.982 184 G CA 0.454 45.467 45.100 -0.144 0.000 0.641 184 G HN 1.215 nan 8.290 nan 0.000 0.527 185 A N 0.027 122.776 122.820 -0.118 0.000 2.303 185 A HA 0.703 5.120 4.320 0.162 0.000 0.320 185 A C -0.156 177.387 177.584 -0.068 0.000 1.192 185 A CA 0.019 52.005 52.037 -0.085 0.000 0.821 185 A CB 0.592 19.546 19.000 -0.076 0.000 1.188 185 A HN 1.259 nan 8.150 nan 0.000 0.492 186 H N 2.413 121.410 119.070 -0.121 0.000 2.929 186 H HA 0.366 5.019 4.556 0.162 0.000 0.317 186 H C 0.110 175.424 175.328 -0.023 0.000 1.031 186 H CA 0.297 56.289 56.048 -0.094 0.000 1.466 186 H CB 0.316 29.979 29.762 -0.165 0.000 1.482 186 H HN 0.522 nan 8.280 nan 0.000 0.561 187 L N 3.253 124.158 121.223 -0.529 0.000 2.730 187 L HA 0.274 4.711 4.340 0.162 0.000 0.236 187 L C -0.028 176.628 176.870 -0.357 0.000 1.061 187 L CA 0.111 54.766 54.840 -0.309 0.000 0.898 187 L CB 0.617 42.601 42.059 -0.125 0.000 1.270 187 L HN 0.530 nan 8.230 nan 0.000 0.500 188 c N -0.727 117.594 118.600 -0.465 0.000 3.173 188 c HA 0.713 5.380 4.570 0.162 0.000 0.310 188 c C 0.604 174.681 174.090 -0.021 0.000 1.306 188 c CA -1.003 55.195 56.329 -0.218 0.000 1.426 188 c CB 1.422 43.806 42.510 -0.211 0.000 1.800 188 c HN 0.410 nan 8.230 nan 0.000 0.470 189 G N 0.001 108.902 108.800 0.169 0.000 2.535 189 G HA2 0.744 4.802 3.960 0.162 0.000 0.303 189 G HA3 0.744 4.802 3.960 0.162 0.000 0.303 189 G C -0.288 174.723 174.900 0.185 0.000 1.237 189 G CA 0.192 45.473 45.100 0.301 0.000 0.986 189 G HN 1.348 nan 8.290 nan 0.000 0.494 190 G N -1.761 107.183 108.800 0.241 0.000 2.646 190 G HA2 0.520 4.578 3.960 0.162 0.000 0.291 190 G HA3 0.520 4.578 3.960 0.162 0.000 0.291 190 G C -1.321 173.730 174.900 0.251 0.000 1.445 190 G CA -0.330 44.891 45.100 0.202 0.000 0.814 190 G HN 0.805 nan 8.290 nan 0.000 0.495 191 S N -0.150 115.693 115.700 0.237 0.000 2.561 191 S HA 0.517 5.084 4.470 0.162 0.000 0.303 191 S C -0.157 174.604 174.600 0.268 0.000 1.110 191 S CA -0.525 57.846 58.200 0.285 0.000 1.034 191 S CB 1.396 64.732 63.200 0.228 0.000 1.010 191 S HN 0.548 nan 8.310 nan 0.000 0.482 192 L N 3.619 125.034 121.223 0.319 0.000 2.410 192 L HA 0.257 4.694 4.340 0.162 0.000 0.273 192 L C 0.810 177.834 176.870 0.256 0.000 1.144 192 L CA -0.029 54.982 54.840 0.285 0.000 0.863 192 L CB 0.258 42.492 42.059 0.292 0.000 1.140 192 L HN 0.684 nan 8.230 nan 0.000 0.463 193 L N 2.148 123.515 121.223 0.241 0.000 2.590 193 L HA 0.176 4.613 4.340 0.162 0.000 0.227 193 L C 0.682 177.682 176.870 0.218 0.000 1.099 193 L CA 0.161 55.120 54.840 0.199 0.000 0.872 193 L CB 0.186 42.348 42.059 0.172 0.000 1.088 193 L HN 0.843 nan 8.230 nan 0.000 0.479 194 S N -2.789 113.063 115.700 0.254 0.000 2.683 194 S HA 0.310 4.877 4.470 0.162 0.000 0.269 194 S C 0.626 175.363 174.600 0.229 0.000 1.165 194 S CA -0.076 58.269 58.200 0.240 0.000 0.840 194 S CB 0.806 64.167 63.200 0.268 0.000 1.169 194 S HN -0.030 nan 8.310 nan 0.000 0.490 195 G N 0.594 109.511 108.800 0.196 0.000 2.470 195 G HA2 0.011 4.068 3.960 0.162 0.000 0.220 195 G HA3 0.011 4.068 3.960 0.162 0.000 0.220 195 G C 0.618 175.608 174.900 0.150 0.000 1.121 195 G CA 1.267 46.462 45.100 0.159 0.000 0.766 195 G HN 0.965 nan 8.290 nan 0.000 0.553 196 D N -2.433 118.078 120.400 0.185 0.000 2.520 196 D HA 0.080 4.817 4.640 0.162 0.000 0.223 196 D C -0.342 175.973 176.300 0.025 0.000 1.186 196 D CA -0.709 53.357 54.000 0.110 0.000 0.821 196 D CB -0.306 40.559 40.800 0.109 0.000 1.072 196 D HN 0.347 nan 8.370 nan 0.000 0.518 197 W N 0.635 122.019 121.300 0.141 0.000 2.656 197 W HA 0.608 5.367 4.660 0.164 0.000 0.327 197 W C -0.861 175.728 176.519 0.117 0.000 1.041 197 W CA -0.839 56.570 57.345 0.107 0.000 1.229 197 W CB 2.254 31.734 29.460 0.034 0.000 1.397 197 W HN -0.356 nan 8.180 nan 0.000 0.479 198 V N 4.898 125.023 119.914 0.351 0.000 2.604 198 V HA 0.414 4.631 4.120 0.162 0.000 0.305 198 V C -0.827 175.424 176.094 0.262 0.000 1.043 198 V CA -1.086 61.374 62.300 0.267 0.000 0.888 198 V CB 1.665 33.607 31.823 0.198 0.000 0.995 198 V HN 0.325 nan 8.190 nan 0.000 0.429 199 L N 4.509 125.864 121.223 0.220 0.000 2.289 199 L HA 0.814 5.251 4.340 0.162 0.000 0.285 199 L C 0.118 177.077 176.870 0.147 0.000 1.049 199 L CA 1.128 56.080 54.840 0.186 0.000 0.804 199 L CB 1.651 43.799 42.059 0.149 0.000 1.195 199 L HN 0.889 nan 8.230 nan 0.000 0.428 200 T N 2.888 117.515 114.554 0.120 0.000 2.598 200 T HA 0.831 5.278 4.350 0.162 0.000 0.289 200 T C -1.439 173.257 174.700 -0.007 0.000 1.056 200 T CA -0.022 62.118 62.100 0.065 0.000 1.088 200 T CB 1.048 69.963 68.868 0.079 0.000 1.519 200 T HN 0.795 nan 8.240 nan 0.000 0.488 201 A N 0.306 123.068 122.820 -0.098 0.000 2.312 201 A HA 0.771 5.188 4.320 0.162 0.000 0.326 201 A C 1.307 178.792 177.584 -0.166 0.000 1.172 201 A CA 0.163 52.076 52.037 -0.207 0.000 0.821 201 A CB 0.709 19.496 19.000 -0.356 0.000 1.166 201 A HN 1.161 nan 8.150 nan 0.000 0.493 202 A N 1.014 123.705 122.820 -0.215 0.000 1.972 202 A HA -0.148 4.269 4.320 0.162 0.000 0.219 202 A C 1.720 179.262 177.584 -0.070 0.000 1.169 202 A CA 1.735 53.722 52.037 -0.084 0.000 0.635 202 A CB -1.002 17.824 19.000 -0.289 0.000 0.810 202 A HN 1.095 nan 8.150 nan 0.000 0.446 203 H N -1.992 116.867 119.070 -0.352 0.000 2.561 203 H HA -0.033 4.620 4.556 0.162 0.000 0.278 203 H C 1.284 176.544 175.328 -0.112 0.000 1.014 203 H CA 1.131 57.103 56.048 -0.126 0.000 1.211 203 H CB -0.558 29.171 29.762 -0.055 0.000 1.365 203 H HN 0.410 nan 8.280 nan 0.000 0.594 204 c N 0.664 118.997 118.600 -0.446 0.000 2.539 204 c HA 0.079 4.746 4.570 0.162 0.000 0.271 204 c C 0.373 174.011 174.090 -0.753 0.000 1.412 204 c CA -0.043 55.901 56.329 -0.641 0.000 1.729 204 c CB -1.688 40.276 42.510 -0.910 0.000 1.739 204 c HN 0.418 nan 8.230 nan 0.000 0.570 205 F N 1.687 121.647 119.950 0.015 0.000 2.627 205 F HA 0.303 4.927 4.527 0.162 0.000 0.329 205 F C -1.801 173.939 175.800 -0.100 0.000 1.378 205 F CA -2.569 55.459 58.000 0.046 0.000 1.134 205 F CB -0.277 38.770 39.000 0.077 0.000 1.229 205 F HN 0.045 nan 8.300 nan 0.000 0.537 206 P HA 0.026 nan 4.420 nan 0.000 0.275 206 P C 0.902 178.079 177.300 -0.206 0.000 1.266 206 P CA 0.006 63.016 63.100 -0.151 0.000 0.793 206 P CB 1.267 32.912 31.700 -0.092 0.000 1.074 207 E N 1.572 121.627 120.200 -0.242 0.000 2.136 207 E HA -0.252 4.195 4.350 0.162 0.000 0.202 207 E C 1.924 178.451 176.600 -0.123 0.000 1.019 207 E CA 2.129 58.414 56.400 -0.191 0.000 0.819 207 E CB -0.614 28.995 29.700 -0.151 0.000 0.739 207 E HN 0.482 nan 8.360 nan 0.000 0.458 208 R N -0.599 119.822 120.500 -0.132 0.000 2.307 208 R HA 0.087 4.524 4.340 0.162 0.000 0.199 208 R C -0.003 176.134 176.300 -0.273 0.000 1.000 208 R CA 0.847 56.869 56.100 -0.131 0.000 1.023 208 R CB -0.099 30.135 30.300 -0.110 0.000 0.908 208 R HN -0.007 nan 8.270 nan 0.000 0.473 209 N N 1.223 119.696 118.700 -0.378 0.000 2.696 209 N HA 0.171 5.008 4.740 0.162 0.000 0.308 209 N C -0.461 174.982 175.510 -0.112 0.000 1.915 209 N CA -0.189 52.314 53.050 -0.911 0.000 0.906 209 N CB 1.236 39.192 38.487 -0.886 0.000 1.284 209 N HN 0.255 nan 8.380 nan 0.000 0.488 210 R N -0.621 119.935 120.500 0.093 0.000 2.509 210 R HA 0.248 4.685 4.340 0.162 0.000 0.297 210 R C -0.052 176.467 176.300 0.365 0.000 0.951 210 R CA -0.056 56.234 56.100 0.318 0.000 1.103 210 R CB 1.122 31.527 30.300 0.175 0.000 1.283 210 R HN -0.075 nan 8.270 nan 0.000 0.534 211 V N 2.884 123.047 119.914 0.414 0.000 2.370 211 V HA 0.051 4.268 4.120 0.162 0.000 0.257 211 V C 1.680 178.025 176.094 0.418 0.000 1.064 211 V CA 0.106 62.598 62.300 0.321 0.000 0.975 211 V CB 0.752 32.704 31.823 0.216 0.000 1.067 211 V HN 0.339 nan 8.190 nan 0.000 0.485 212 L N 3.534 124.974 121.223 0.361 0.000 2.129 212 L HA -0.174 4.263 4.340 0.162 0.000 0.212 212 L C 2.537 179.573 176.870 0.277 0.000 1.087 212 L CA 1.852 56.922 54.840 0.383 0.000 0.757 212 L CB -0.528 41.655 42.059 0.207 0.000 0.896 212 L HN 0.879 nan 8.230 nan 0.000 0.434 213 S N -0.367 115.423 115.700 0.150 0.000 2.507 213 S HA -0.139 4.428 4.470 0.162 0.000 0.235 213 S C 1.799 176.401 174.600 0.003 0.000 0.988 213 S CA 0.581 58.822 58.200 0.067 0.000 0.944 213 S CB -0.248 62.968 63.200 0.028 0.000 0.762 213 S HN 0.451 nan 8.310 nan 0.000 0.526 214 R N -0.956 119.510 120.500 -0.057 0.000 2.334 214 R HA 0.306 4.743 4.340 0.162 0.000 0.216 214 R C -0.632 175.425 176.300 -0.404 0.000 0.905 214 R CA -0.226 55.646 56.100 -0.381 0.000 1.064 214 R CB 0.194 30.017 30.300 -0.796 0.000 1.046 214 R HN 0.436 nan 8.270 nan 0.000 0.508 215 W N 0.711 122.008 121.300 -0.005 0.000 2.449 215 W HA 0.417 5.175 4.660 0.163 0.000 0.331 215 W C 0.367 176.920 176.519 0.057 0.000 1.119 215 W CA -0.586 56.834 57.345 0.126 0.000 1.240 215 W CB 1.033 30.651 29.460 0.263 0.000 1.251 215 W HN -0.300 nan 8.180 nan 0.000 0.576 216 R N 1.396 122.138 120.500 0.403 0.000 2.698 216 R HA 0.547 4.984 4.340 0.162 0.000 0.275 216 R C -1.755 174.707 176.300 0.270 0.000 1.001 216 R CA -1.201 55.045 56.100 0.243 0.000 0.896 216 R CB 1.656 32.038 30.300 0.137 0.000 1.218 216 R HN 0.282 nan 8.270 nan 0.000 0.462 217 V N 3.447 123.487 119.914 0.209 0.000 2.378 217 V HA 0.390 4.608 4.120 0.162 0.000 0.288 217 V C -0.585 175.645 176.094 0.228 0.000 1.016 217 V CA -0.793 61.633 62.300 0.210 0.000 0.840 217 V CB 1.275 33.191 31.823 0.154 0.000 0.994 217 V HN 0.598 nan 8.190 nan 0.000 0.431 218 F N 5.234 125.224 119.950 0.067 0.000 2.405 218 F HA 0.781 5.405 4.527 0.162 0.000 0.355 218 F C 0.298 176.147 175.800 0.081 0.000 1.121 218 F CA -0.242 57.775 58.000 0.028 0.000 1.112 218 F CB 0.773 39.731 39.000 -0.070 0.000 1.126 218 F HN 0.572 nan 8.300 nan 0.000 0.481 219 A N 3.587 126.204 122.820 -0.337 0.000 2.430 219 A HA 0.680 5.097 4.320 0.162 0.000 0.300 219 A C 0.543 177.902 177.584 -0.375 0.000 1.124 219 A CA -0.405 51.504 52.037 -0.214 0.000 0.766 219 A CB 1.056 20.044 19.000 -0.020 0.000 1.328 219 A HN 1.814 nan 8.150 nan 0.000 0.424 220 G N -1.544 107.162 108.800 -0.156 0.000 2.143 220 G HA2 0.321 4.378 3.960 0.162 0.000 0.249 220 G HA3 0.321 4.378 3.960 0.162 0.000 0.249 220 G C 0.297 175.087 174.900 -0.184 0.000 0.981 220 G CA 0.705 45.750 45.100 -0.092 0.000 0.665 220 G HN 2.443 nan 8.290 nan 0.000 0.528 221 A N -1.545 121.155 122.820 -0.199 0.000 2.594 221 A HA 0.888 5.305 4.320 0.162 0.000 0.295 221 A C 0.851 178.575 177.584 0.234 0.000 1.071 221 A CA 0.330 52.322 52.037 -0.075 0.000 0.685 221 A CB 1.224 20.184 19.000 -0.066 0.000 1.285 221 A HN 1.533 nan 8.150 nan 0.000 0.405 222 V N -1.761 118.289 119.914 0.226 0.000 3.431 222 V HA 0.560 4.778 4.120 0.162 0.000 0.253 222 V C 0.953 177.352 176.094 0.510 0.000 1.184 222 V CA 0.928 63.441 62.300 0.355 0.000 1.104 222 V CB -0.462 31.426 31.823 0.108 0.000 0.799 222 V HN 1.636 nan 8.190 nan 0.000 0.462 223 A N 0.677 123.705 122.820 0.346 0.000 2.276 223 A HA 0.434 4.851 4.320 0.162 0.000 0.300 223 A C 1.093 178.794 177.584 0.195 0.000 1.235 223 A CA -0.301 51.891 52.037 0.258 0.000 0.867 223 A CB 0.752 19.840 19.000 0.146 0.000 1.137 223 A HN 0.444 nan 8.150 nan 0.000 0.527 224 Q N 2.124 121.916 119.800 -0.013 0.000 2.152 224 Q HA -0.237 4.200 4.340 0.162 0.000 0.206 224 Q C 1.806 177.559 176.000 -0.411 0.000 0.985 224 Q CA 1.889 57.421 55.803 -0.452 0.000 0.863 224 Q CB -0.126 28.310 28.738 -0.503 0.000 0.904 224 Q HN 0.924 nan 8.270 nan 0.000 0.422 225 A N 0.676 123.391 122.820 -0.176 0.000 2.278 225 A HA 0.065 4.482 4.320 0.162 0.000 0.212 225 A C 0.839 178.388 177.584 -0.057 0.000 1.213 225 A CA -0.102 51.855 52.037 -0.134 0.000 0.840 225 A CB 0.142 19.089 19.000 -0.089 0.000 0.866 225 A HN 0.145 nan 8.150 nan 0.000 0.489 226 S N 1.299 117.022 115.700 0.038 0.000 2.533 226 S HA 0.304 4.871 4.470 0.162 0.000 0.282 226 S C -1.228 173.386 174.600 0.023 0.000 1.304 226 S CA -0.830 57.412 58.200 0.069 0.000 1.063 226 S CB 0.714 64.028 63.200 0.189 0.000 0.881 226 S HN 0.352 nan 8.310 nan 0.000 0.493 227 P HA 0.186 nan 4.420 nan 0.000 0.262 227 P C 0.010 177.117 177.300 -0.321 0.000 1.304 227 P CA 0.124 63.071 63.100 -0.256 0.000 0.859 227 P CB 0.045 31.548 31.700 -0.329 0.000 1.310 228 H N -1.088 118.015 119.070 0.055 0.000 2.586 228 H HA 0.305 4.958 4.556 0.162 0.000 0.273 228 H C 1.387 176.698 175.328 -0.027 0.000 0.997 228 H CA 0.099 56.156 56.048 0.015 0.000 1.177 228 H CB 0.297 30.057 29.762 -0.003 0.000 1.471 228 H HN 0.133 nan 8.280 nan 0.000 0.538 229 G N 0.590 109.392 108.800 0.004 0.000 2.508 229 G HA2 0.491 4.548 3.960 0.162 0.000 0.278 229 G HA3 0.491 4.548 3.960 0.162 0.000 0.278 229 G C -0.397 174.428 174.900 -0.125 0.000 1.389 229 G CA -0.534 44.446 45.100 -0.200 0.000 1.050 229 G HN 0.123 nan 8.290 nan 0.000 0.522 230 L N -0.567 120.534 121.223 -0.203 0.000 2.386 230 L HA 0.495 4.932 4.340 0.162 0.000 0.271 230 L C -0.492 176.351 176.870 -0.047 0.000 0.993 230 L CA -0.511 54.288 54.840 -0.068 0.000 0.819 230 L CB 2.390 44.431 42.059 -0.031 0.000 1.294 230 L HN 0.511 nan 8.230 nan 0.000 0.414 231 Q N 3.596 123.426 119.800 0.050 0.000 2.290 231 Q HA 0.621 5.058 4.340 0.162 0.000 0.269 231 Q C -1.793 174.255 176.000 0.080 0.000 1.016 231 Q CA -0.422 55.449 55.803 0.114 0.000 0.754 231 Q CB 1.932 30.788 28.738 0.197 0.000 1.247 231 Q HN 0.569 nan 8.270 nan 0.000 0.451 232 L N 1.563 122.832 121.223 0.077 0.000 2.313 232 L HA 0.772 5.209 4.340 0.162 0.000 0.268 232 L C 0.774 177.681 176.870 0.062 0.000 1.010 232 L CA -1.118 53.754 54.840 0.052 0.000 0.814 232 L CB 1.572 43.649 42.059 0.031 0.000 1.304 232 L HN 0.710 nan 8.230 nan 0.000 0.441 233 G N 0.008 108.830 108.800 0.036 0.000 2.563 233 G HA2 0.489 4.546 3.960 0.162 0.000 0.283 233 G HA3 0.489 4.546 3.960 0.162 0.000 0.283 233 G C -0.864 174.048 174.900 0.020 0.000 1.309 233 G CA -0.346 44.781 45.100 0.044 0.000 1.022 233 G HN 0.263 nan 8.290 nan 0.000 0.501 234 V N -0.065 119.870 119.914 0.035 0.000 2.448 234 V HA 0.272 4.489 4.120 0.162 0.000 0.295 234 V C 0.884 176.939 176.094 -0.065 0.000 1.025 234 V CA -0.385 61.904 62.300 -0.017 0.000 0.859 234 V CB 1.382 33.234 31.823 0.047 0.000 0.988 234 V HN 0.978 nan 8.190 nan 0.000 0.431 235 Q N 3.717 123.409 119.800 -0.180 0.000 2.204 235 Q HA 0.415 4.852 4.340 0.162 0.000 0.198 235 Q C 0.556 176.483 176.000 -0.121 0.000 0.946 235 Q CA 1.149 56.836 55.803 -0.194 0.000 0.859 235 Q CB 0.660 29.158 28.738 -0.399 0.000 0.946 235 Q HN 0.919 nan 8.270 nan 0.000 0.474 236 A N -0.448 122.290 122.820 -0.135 0.000 2.612 236 A HA 0.606 5.023 4.320 0.162 0.000 0.293 236 A C -1.698 175.818 177.584 -0.114 0.000 1.075 236 A CA -0.598 51.393 52.037 -0.076 0.000 0.680 236 A CB 2.092 21.087 19.000 -0.008 0.000 1.279 236 A HN 0.020 nan 8.150 nan 0.000 0.411 237 V N 1.318 121.154 119.914 -0.130 0.000 2.482 237 V HA 0.436 4.653 4.120 0.162 0.000 0.295 237 V C -0.718 175.312 176.094 -0.106 0.000 1.026 237 V CA -0.509 61.651 62.300 -0.234 0.000 0.856 237 V CB 1.545 33.001 31.823 -0.612 0.000 1.001 237 V HN 0.720 nan 8.190 nan 0.000 0.424 238 V N 6.661 126.559 119.914 -0.026 0.000 2.318 238 V HA 0.403 4.620 4.120 0.162 0.000 0.271 238 V C -0.377 175.773 176.094 0.094 0.000 1.030 238 V CA -0.626 61.629 62.300 -0.076 0.000 0.844 238 V CB 0.391 32.159 31.823 -0.091 0.000 1.015 238 V HN 0.829 nan 8.190 nan 0.000 0.460 239 Y N 1.846 122.123 120.300 -0.039 0.000 2.419 239 Y HA 0.616 5.263 4.550 0.162 0.000 0.328 239 Y C 0.343 176.330 175.900 0.145 0.000 1.162 239 Y CA -1.281 56.830 58.100 0.018 0.000 1.174 239 Y CB 0.625 38.977 38.460 -0.180 0.000 1.228 239 Y HN 0.571 nan 8.280 nan 0.000 0.473 240 H N 2.043 121.171 119.070 0.097 0.000 2.929 240 H HA 0.081 4.734 4.556 0.162 0.000 0.317 240 H C 1.018 176.390 175.328 0.072 0.000 1.031 240 H CA 0.847 56.886 56.048 -0.016 0.000 1.466 240 H CB 1.519 31.035 29.762 -0.410 0.000 1.482 240 H HN 1.136 nan 8.280 nan 0.000 0.561 241 G N 2.961 111.779 108.800 0.030 0.000 2.559 241 G HA2 -0.160 3.898 3.960 0.162 0.000 0.216 241 G HA3 -0.160 3.898 3.960 0.162 0.000 0.216 241 G C 1.448 176.509 174.900 0.267 0.000 1.126 241 G CA 0.456 45.608 45.100 0.087 0.000 0.778 241 G HN 0.671 nan 8.290 nan 0.000 0.543 242 G N -0.922 108.204 108.800 0.544 0.000 3.042 242 G HA2 0.086 4.143 3.960 0.162 0.000 0.212 242 G HA3 0.086 4.143 3.960 0.162 0.000 0.212 242 G C 0.097 175.142 174.900 0.242 0.000 1.166 242 G CA -0.479 44.838 45.100 0.361 0.000 0.767 242 G HN 0.317 nan 8.290 nan 0.000 0.546 243 Y N 2.565 122.975 120.300 0.183 0.000 2.616 243 Y HA 0.348 4.995 4.550 0.162 0.000 0.350 243 Y C 1.472 177.473 175.900 0.169 0.000 1.119 243 Y CA -1.186 56.990 58.100 0.127 0.000 1.467 243 Y CB 0.042 38.600 38.460 0.163 0.000 1.287 243 Y HN -0.030 nan 8.280 nan 0.000 0.504 244 L N 6.335 127.419 121.223 -0.231 0.000 2.081 244 L HA -0.168 4.269 4.340 0.162 0.000 0.212 244 L C -0.581 176.141 176.870 -0.247 0.000 1.080 244 L CA 1.060 55.793 54.840 -0.178 0.000 0.754 244 L CB -1.524 40.447 42.059 -0.147 0.000 0.893 244 L HN 0.458 nan 8.230 nan 0.000 0.433 245 P HA -0.167 nan 4.420 nan 0.000 0.231 245 P C 1.392 178.640 177.300 -0.087 0.000 1.158 245 P CA 0.990 63.876 63.100 -0.358 0.000 0.763 245 P CB -0.059 31.349 31.700 -0.486 0.000 0.805 246 F N 0.619 120.520 119.950 -0.082 0.000 2.134 246 F HA -0.134 4.490 4.527 0.162 0.000 0.299 246 F C 2.015 177.822 175.800 0.010 0.000 1.097 246 F CA 1.556 59.603 58.000 0.078 0.000 1.264 246 F CB 0.099 39.184 39.000 0.141 0.000 1.001 246 F HN -0.229 nan 8.300 nan 0.000 0.479 247 R N -1.167 119.469 120.500 0.226 0.000 2.223 247 R HA 0.034 4.472 4.340 0.162 0.000 0.198 247 R C -0.349 175.965 176.300 0.024 0.000 0.984 247 R CA 0.686 56.867 56.100 0.136 0.000 1.018 247 R CB 0.119 30.530 30.300 0.185 0.000 0.945 247 R HN 0.059 nan 8.270 nan 0.000 0.479 248 D N 0.375 120.768 120.400 -0.012 0.000 2.378 248 D HA 0.132 4.869 4.640 0.162 0.000 0.265 248 D C -1.914 174.339 176.300 -0.078 0.000 1.229 248 D CA -2.402 51.572 54.000 -0.044 0.000 0.914 248 D CB 1.496 42.271 40.800 -0.041 0.000 1.140 248 D HN -0.150 nan 8.370 nan 0.000 0.516 249 P HA -0.114 nan 4.420 nan 0.000 0.221 249 P C 0.679 177.928 177.300 -0.085 0.000 1.145 249 P CA 0.616 63.666 63.100 -0.083 0.000 0.795 249 P CB 0.513 32.166 31.700 -0.078 0.000 0.775 250 N N -0.360 118.294 118.700 -0.077 0.000 2.463 250 N HA -0.029 4.808 4.740 0.162 0.000 0.181 250 N C 0.839 176.294 175.510 -0.093 0.000 1.078 250 N CA 0.351 53.356 53.050 -0.075 0.000 0.902 250 N CB -0.290 38.163 38.487 -0.057 0.000 0.970 250 N HN 0.127 nan 8.380 nan 0.000 0.451 251 S N 1.038 116.672 115.700 -0.110 0.000 2.549 251 S HA 0.007 4.574 4.470 0.162 0.000 0.286 251 S C 1.002 175.501 174.600 -0.168 0.000 1.314 251 S CA -0.105 58.016 58.200 -0.133 0.000 1.062 251 S CB 0.794 63.901 63.200 -0.155 0.000 0.865 251 S HN 0.082 nan 8.310 nan 0.000 0.498 252 E N 1.987 122.088 120.200 -0.166 0.000 2.481 252 E HA 0.104 4.551 4.350 0.162 0.000 0.198 252 E C -0.369 176.083 176.600 -0.246 0.000 1.027 252 E CA 0.099 56.374 56.400 -0.208 0.000 0.900 252 E CB 0.174 29.768 29.700 -0.176 0.000 0.993 252 E HN 0.619 nan 8.360 nan 0.000 0.482 253 E N 1.229 121.305 120.200 -0.207 0.000 2.052 253 E HA 0.137 4.584 4.350 0.162 0.000 0.283 253 E C -0.128 176.343 176.600 -0.215 0.000 1.071 253 E CA -0.071 56.218 56.400 -0.185 0.000 0.851 253 E CB 0.057 29.680 29.700 -0.128 0.000 1.066 253 E HN 0.157 nan 8.360 nan 0.000 0.396 254 N N 0.679 119.264 118.700 -0.192 0.000 2.268 254 N HA 0.026 4.863 4.740 0.162 0.000 0.204 254 N C -0.187 175.418 175.510 0.157 0.000 1.124 254 N CA -0.121 52.905 53.050 -0.040 0.000 0.838 254 N CB 0.549 38.921 38.487 -0.192 0.000 0.994 254 N HN 0.100 nan 8.380 nan 0.000 0.489 255 S N 1.475 117.226 115.700 0.085 0.000 2.573 255 S HA 0.037 4.604 4.470 0.162 0.000 0.277 255 S C 0.643 175.329 174.600 0.143 0.000 1.346 255 S CA -0.246 58.026 58.200 0.120 0.000 1.034 255 S CB 0.305 63.546 63.200 0.070 0.000 0.879 255 S HN 0.423 nan 8.310 nan 0.000 0.528 256 N N 0.728 119.461 118.700 0.054 0.000 2.780 256 N HA -0.151 4.686 4.740 0.162 0.000 0.248 256 N C -1.020 174.328 175.510 -0.270 0.000 1.102 256 N CA 0.503 53.401 53.050 -0.254 0.000 0.697 256 N CB -1.177 37.017 38.487 -0.488 0.000 1.028 256 N HN 0.661 nan 8.380 nan 0.000 0.554 257 D N 1.337 121.623 120.400 -0.190 0.000 2.498 257 D HA 0.444 5.181 4.640 0.162 0.000 0.229 257 D C 0.096 176.147 176.300 -0.415 0.000 1.188 257 D CA 0.162 53.951 54.000 -0.353 0.000 1.028 257 D CB -0.199 40.536 40.800 -0.109 0.000 1.087 257 D HN 0.485 nan 8.370 nan 0.000 0.510 258 I N 0.993 121.273 120.570 -0.482 0.000 2.842 258 I HA 0.660 4.928 4.170 0.162 0.000 0.297 258 I C -1.945 174.021 176.117 -0.253 0.000 1.380 258 I CA -0.540 60.486 61.300 -0.456 0.000 1.018 258 I CB 1.724 39.198 38.000 -0.876 0.000 1.311 258 I HN 0.294 nan 8.210 nan 0.000 0.439 259 A N 6.610 129.418 122.820 -0.021 0.000 2.612 259 A HA 0.777 5.194 4.320 0.162 0.000 0.293 259 A C -2.272 175.477 177.584 0.275 0.000 1.075 259 A CA -0.524 51.637 52.037 0.206 0.000 0.680 259 A CB 1.707 20.823 19.000 0.193 0.000 1.279 259 A HN 0.616 nan 8.150 nan 0.000 0.411 260 L N 0.934 122.350 121.223 0.322 0.000 2.346 260 L HA 0.689 5.126 4.340 0.162 0.000 0.276 260 L C -0.921 176.095 176.870 0.243 0.000 1.006 260 L CA -1.010 54.031 54.840 0.335 0.000 0.817 260 L CB 2.095 44.386 42.059 0.385 0.000 1.272 260 L HN 0.476 nan 8.230 nan 0.000 0.421 261 V N 1.799 121.846 119.914 0.223 0.000 2.409 261 V HA 0.261 4.478 4.120 0.162 0.000 0.291 261 V C -0.436 175.612 176.094 -0.077 0.000 1.020 261 V CA -0.566 61.754 62.300 0.034 0.000 0.848 261 V CB 1.381 33.218 31.823 0.023 0.000 0.990 261 V HN 0.660 nan 8.190 nan 0.000 0.430 262 H N 5.629 124.390 119.070 -0.515 0.000 2.594 262 H HA 0.513 5.166 4.556 0.163 0.000 0.304 262 H C -0.431 174.602 175.328 -0.491 0.000 1.068 262 H CA -0.920 54.530 56.048 -0.997 0.000 1.308 262 H CB 0.887 29.810 29.762 -1.398 0.000 1.409 262 H HN 0.547 nan 8.280 nan 0.000 0.460 263 L N 3.623 124.680 121.223 -0.278 0.000 2.467 263 L HA -0.045 4.392 4.340 0.162 0.000 0.270 263 L C 1.791 178.447 176.870 -0.358 0.000 1.205 263 L CA -0.096 54.615 54.840 -0.213 0.000 0.828 263 L CB 1.057 43.069 42.059 -0.079 0.000 1.101 263 L HN 0.743 nan 8.230 nan 0.000 0.479 264 S N -0.294 115.271 115.700 -0.226 0.000 2.474 264 S HA -0.052 4.515 4.470 0.162 0.000 0.235 264 S C 0.619 175.119 174.600 -0.168 0.000 0.997 264 S CA 0.421 58.491 58.200 -0.216 0.000 0.949 264 S CB -0.257 62.875 63.200 -0.113 0.000 0.766 264 S HN 0.771 nan 8.310 nan 0.000 0.517 265 S N 0.173 115.804 115.700 -0.114 0.000 2.565 265 S HA 0.649 5.216 4.470 0.162 0.000 0.269 265 S C -3.524 171.066 174.600 -0.016 0.000 1.153 265 S CA -1.564 56.605 58.200 -0.052 0.000 0.835 265 S CB 1.491 64.676 63.200 -0.024 0.000 1.122 265 S HN 0.112 nan 8.310 nan 0.000 0.462 266 P HA 0.408 nan 4.420 nan 0.000 0.284 266 P C -0.872 176.459 177.300 0.050 0.000 1.253 266 P CA -0.538 62.594 63.100 0.052 0.000 0.800 266 P CB 0.624 32.369 31.700 0.075 0.000 0.961 267 L N 4.788 126.049 121.223 0.064 0.000 2.371 267 L HA 0.355 4.792 4.340 0.162 0.000 0.272 267 L C -1.546 175.363 176.870 0.065 0.000 1.124 267 L CA -1.922 52.954 54.840 0.060 0.000 0.816 267 L CB 0.524 42.625 42.059 0.071 0.000 1.129 267 L HN 0.290 nan 8.230 nan 0.000 0.448 268 P HA 0.165 nan 4.420 nan 0.000 0.275 268 P C -1.055 176.279 177.300 0.058 0.000 1.228 268 P CA -0.344 62.786 63.100 0.051 0.000 0.786 268 P CB 0.884 32.608 31.700 0.039 0.000 0.927 269 L N 2.835 124.093 121.223 0.058 0.000 2.281 269 L HA 0.386 4.823 4.340 0.162 0.000 0.285 269 L C 1.328 178.217 176.870 0.031 0.000 1.074 269 L CA 0.011 54.889 54.840 0.062 0.000 0.817 269 L CB 0.887 42.992 42.059 0.076 0.000 1.168 269 L HN 0.583 nan 8.230 nan 0.000 0.434 270 T N -2.117 112.447 114.554 0.016 0.000 2.626 270 T HA 0.201 4.648 4.350 0.162 0.000 0.279 270 T C 0.716 175.355 174.700 -0.102 0.000 0.983 270 T CA -0.654 61.419 62.100 -0.046 0.000 1.059 270 T CB 1.328 70.167 68.868 -0.049 0.000 1.396 270 T HN 0.602 nan 8.240 nan 0.000 0.519 271 E N 0.004 120.047 120.200 -0.261 0.000 2.478 271 E HA -0.090 4.357 4.350 0.162 0.000 0.198 271 E C 0.258 176.659 176.600 -0.332 0.000 1.046 271 E CA 1.018 57.209 56.400 -0.348 0.000 0.870 271 E CB -0.291 29.105 29.700 -0.506 0.000 0.818 271 E HN 0.752 nan 8.360 nan 0.000 0.527 272 Y N 0.288 120.558 120.300 -0.051 0.000 2.445 272 Y HA 0.439 5.086 4.550 0.162 0.000 0.247 272 Y C 0.780 176.641 175.900 -0.064 0.000 1.129 272 Y CA -0.624 57.432 58.100 -0.073 0.000 1.251 272 Y CB 0.863 39.288 38.460 -0.057 0.000 1.176 272 Y HN -0.107 nan 8.280 nan 0.000 0.522 273 I N 1.573 122.199 120.570 0.092 0.000 2.497 273 I HA 0.353 4.620 4.170 0.162 0.000 0.284 273 I C -1.054 175.126 176.117 0.105 0.000 1.060 273 I CA -0.550 60.804 61.300 0.089 0.000 1.071 273 I CB 1.451 39.504 38.000 0.088 0.000 1.216 273 I HN -0.176 nan 8.210 nan 0.000 0.442 274 Q N 6.819 126.715 119.800 0.159 0.000 2.377 274 Q HA 0.503 4.940 4.340 0.162 0.000 0.279 274 Q C -2.771 173.460 176.000 0.384 0.000 1.049 274 Q CA -1.647 54.300 55.803 0.241 0.000 0.825 274 Q CB 3.524 32.415 28.738 0.255 0.000 1.401 274 Q HN 0.247 nan 8.270 nan 0.000 0.404 275 P HA 0.232 nan 4.420 nan 0.000 0.281 275 P C -0.485 176.998 177.300 0.305 0.000 1.249 275 P CA -0.411 62.884 63.100 0.325 0.000 0.810 275 P CB 1.311 33.154 31.700 0.238 0.000 1.008 276 V N 2.419 122.403 119.914 0.116 0.000 2.716 276 V HA 0.283 4.500 4.120 0.162 0.000 0.304 276 V C 0.093 176.091 176.094 -0.159 0.000 1.053 276 V CA -0.417 61.690 62.300 -0.321 0.000 0.984 276 V CB 1.265 32.606 31.823 -0.803 0.000 1.021 276 V HN 0.711 nan 8.190 nan 0.000 0.467 277 c N 4.977 123.450 118.600 -0.213 0.000 2.480 277 c HA 0.545 5.212 4.570 0.162 0.000 0.358 277 c C 0.253 174.259 174.090 -0.140 0.000 1.309 277 c CA -0.718 55.515 56.329 -0.161 0.000 2.465 277 c CB 0.304 42.663 42.510 -0.252 0.000 2.379 277 c HN 0.766 nan 8.230 nan 0.000 0.642 278 L N 1.265 122.420 121.223 -0.113 0.000 2.313 278 L HA 0.442 4.879 4.340 0.162 0.000 0.268 278 L C -2.312 174.494 176.870 -0.108 0.000 1.010 278 L CA -1.718 53.075 54.840 -0.078 0.000 0.814 278 L CB 1.153 43.189 42.059 -0.039 0.000 1.304 278 L HN 0.318 nan 8.230 nan 0.000 0.441 279 P HA 0.054 nan 4.420 nan 0.000 0.269 279 P C -0.853 176.377 177.300 -0.118 0.000 1.209 279 P CA -0.130 62.912 63.100 -0.097 0.000 0.776 279 P CB 0.618 32.286 31.700 -0.053 0.000 0.876 280 A N 2.869 125.562 122.820 -0.212 0.000 2.313 280 A HA 0.530 4.947 4.320 0.162 0.000 0.261 280 A C 0.301 177.827 177.584 -0.097 0.000 1.090 280 A CA -0.168 51.671 52.037 -0.331 0.000 0.807 280 A CB -0.290 18.170 19.000 -0.899 0.000 1.055 280 A HN 0.580 nan 8.150 nan 0.000 0.492 281 A N 0.004 122.840 122.820 0.026 0.000 2.545 281 A HA 0.466 4.883 4.320 0.162 0.000 0.253 281 A C 1.585 179.296 177.584 0.211 0.000 1.074 281 A CA 0.823 52.956 52.037 0.161 0.000 0.760 281 A CB -1.106 18.021 19.000 0.212 0.000 1.005 281 A HN 2.736 nan 8.150 nan 0.000 0.506 282 G N 1.116 109.988 108.800 0.120 0.000 2.179 282 G HA2 -0.283 3.774 3.960 0.162 0.000 0.260 282 G HA3 -0.283 3.774 3.960 0.162 0.000 0.260 282 G C 0.419 175.370 174.900 0.084 0.000 0.977 282 G CA 0.566 45.725 45.100 0.098 0.000 0.641 282 G HN 1.162 nan 8.290 nan 0.000 0.533 283 Q N 0.948 120.794 119.800 0.077 0.000 2.281 283 Q HA 0.584 5.021 4.340 0.162 0.000 0.267 283 Q C 0.691 176.684 176.000 -0.013 0.000 1.053 283 Q CA 0.306 56.129 55.803 0.033 0.000 0.905 283 Q CB 0.403 29.130 28.738 -0.018 0.000 1.195 283 Q HN 0.850 nan 8.270 nan 0.000 0.398 284 A N 4.022 126.829 122.820 -0.022 0.000 2.304 284 A HA 0.363 4.780 4.320 0.162 0.000 0.271 284 A C -0.879 176.654 177.584 -0.086 0.000 1.091 284 A CA -0.659 51.346 52.037 -0.052 0.000 0.812 284 A CB 0.625 19.599 19.000 -0.044 0.000 1.056 284 A HN 0.745 nan 8.150 nan 0.000 0.489 285 L N 2.393 123.537 121.223 -0.131 0.000 2.281 285 L HA 0.399 4.837 4.340 0.162 0.000 0.285 285 L C -0.343 176.439 176.870 -0.147 0.000 1.074 285 L CA 0.316 55.039 54.840 -0.196 0.000 0.817 285 L CB 1.032 42.882 42.059 -0.349 0.000 1.168 285 L HN 0.375 nan 8.230 nan 0.000 0.434 286 V N 5.107 124.952 119.914 -0.114 0.000 2.385 286 V HA 0.198 4.415 4.120 0.162 0.000 0.269 286 V C -0.149 175.901 176.094 -0.072 0.000 1.043 286 V CA -0.893 61.359 62.300 -0.080 0.000 0.906 286 V CB 1.002 32.789 31.823 -0.058 0.000 0.995 286 V HN 0.641 nan 8.190 nan 0.000 0.467 287 D N 4.103 124.464 120.400 -0.066 0.000 2.493 287 D HA 0.323 5.060 4.640 0.162 0.000 0.240 287 D C 1.233 177.513 176.300 -0.033 0.000 1.142 287 D CA 1.714 55.683 54.000 -0.051 0.000 0.872 287 D CB 1.222 41.993 40.800 -0.047 0.000 1.173 287 D HN 0.918 nan 8.370 nan 0.000 0.467 288 G N 2.467 111.253 108.800 -0.024 0.000 2.268 288 G HA2 -0.313 3.744 3.960 0.162 0.000 0.240 288 G HA3 -0.313 3.744 3.960 0.162 0.000 0.240 288 G C 0.592 175.488 174.900 -0.006 0.000 1.010 288 G CA 0.378 45.470 45.100 -0.013 0.000 0.618 288 G HN 0.598 nan 8.290 nan 0.000 0.516 289 K N 1.062 121.456 120.400 -0.010 0.000 2.448 289 K HA 0.443 4.860 4.320 0.162 0.000 0.278 289 K C 0.341 176.946 176.600 0.008 0.000 1.009 289 K CA -0.347 55.935 56.287 -0.008 0.000 0.995 289 K CB 0.064 32.549 32.500 -0.025 0.000 0.917 289 K HN 0.288 nan 8.250 nan 0.000 0.481 290 I N 5.409 125.982 120.570 0.006 0.000 2.312 290 I HA 0.122 4.389 4.170 0.162 0.000 0.291 290 I C -0.097 176.009 176.117 -0.018 0.000 1.031 290 I CA -0.765 60.542 61.300 0.011 0.000 1.293 290 I CB 0.731 38.760 38.000 0.048 0.000 1.403 290 I HN 0.634 nan 8.210 nan 0.000 0.484 291 c N 3.488 122.021 118.600 -0.111 0.000 2.803 291 c HA 0.694 5.361 4.570 0.162 0.000 0.389 291 c C 0.403 174.313 174.090 -0.301 0.000 1.433 291 c CA -0.396 55.766 56.329 -0.277 0.000 1.714 291 c CB 1.999 44.047 42.510 -0.771 0.000 2.106 291 c HN 0.662 nan 8.230 nan 0.000 0.480 292 T N 0.675 115.007 114.554 -0.369 0.000 2.841 292 T HA 0.575 5.022 4.350 0.162 0.000 0.283 292 T C -1.021 173.376 174.700 -0.505 0.000 1.000 292 T CA -0.283 61.589 62.100 -0.380 0.000 0.977 292 T CB 1.599 70.197 68.868 -0.451 0.000 0.979 292 T HN 0.590 nan 8.240 nan 0.000 0.446 293 V N 3.843 123.564 119.914 -0.323 0.000 2.555 293 V HA 0.871 5.088 4.120 0.162 0.000 0.302 293 V C -0.404 175.522 176.094 -0.280 0.000 1.038 293 V CA -0.278 61.928 62.300 -0.155 0.000 0.887 293 V CB 1.832 33.759 31.823 0.174 0.000 0.991 293 V HN 1.141 nan 8.190 nan 0.000 0.434 294 T N 2.581 116.959 114.554 -0.292 0.000 2.906 294 T HA 0.995 5.442 4.350 0.162 0.000 0.295 294 T C -0.171 174.389 174.700 -0.234 0.000 1.075 294 T CA -0.252 61.619 62.100 -0.382 0.000 1.005 294 T CB 1.779 70.258 68.868 -0.647 0.000 1.136 294 T HN 1.749 nan 8.240 nan 0.000 0.498 295 G N -0.506 108.105 108.800 -0.315 0.000 2.316 295 G HA2 0.364 4.421 3.960 0.162 0.000 0.296 295 G HA3 0.364 4.421 3.960 0.162 0.000 0.296 295 G C -1.151 173.584 174.900 -0.276 0.000 1.399 295 G CA -0.849 44.116 45.100 -0.224 0.000 0.833 295 G HN 0.685 nan 8.290 nan 0.000 0.565 296 W N 1.100 122.349 121.300 -0.085 0.000 3.223 296 W HA 0.364 5.121 4.660 0.162 0.000 0.389 296 W C 1.182 177.614 176.519 -0.146 0.000 1.118 296 W CA -0.065 57.151 57.345 -0.215 0.000 1.902 296 W CB 0.799 29.931 29.460 -0.546 0.000 1.094 296 W HN 0.821 nan 8.180 nan 0.000 0.666 297 G N 1.493 110.391 108.800 0.163 0.000 2.683 297 G HA2 -0.048 4.010 3.960 0.162 0.000 0.260 297 G HA3 -0.048 4.010 3.960 0.162 0.000 0.260 297 G C 0.323 175.265 174.900 0.070 0.000 1.238 297 G CA -0.485 44.701 45.100 0.143 0.000 0.934 297 G HN -0.072 nan 8.290 nan 0.000 0.534 298 N N -0.067 118.653 118.700 0.032 0.000 2.356 298 N HA -0.009 4.828 4.740 0.162 0.000 0.252 298 N C 1.633 177.149 175.510 0.009 0.000 1.241 298 N CA 0.786 53.834 53.050 -0.002 0.000 0.861 298 N CB 1.001 39.443 38.487 -0.075 0.000 1.075 298 N HN 0.603 nan 8.380 nan 0.000 0.461 299 T N -1.212 113.354 114.554 0.018 0.000 3.113 299 T HA 0.044 4.491 4.350 0.162 0.000 0.256 299 T C 0.378 175.098 174.700 0.033 0.000 1.131 299 T CA 0.587 62.702 62.100 0.025 0.000 1.074 299 T CB 0.249 69.133 68.868 0.026 0.000 0.944 299 T HN 0.532 nan 8.240 nan 0.000 0.516 300 Q N -1.321 118.499 119.800 0.033 0.000 2.426 300 Q HA 0.300 4.737 4.340 0.162 0.000 0.278 300 Q C -0.677 175.341 176.000 0.031 0.000 1.007 300 Q CA -0.826 55.010 55.803 0.055 0.000 0.850 300 Q CB 1.427 30.213 28.738 0.081 0.000 1.427 300 Q HN 0.129 nan 8.270 nan 0.000 0.391 301 Y N 1.102 121.332 120.300 -0.118 0.000 2.151 301 Y HA -0.283 4.364 4.550 0.162 0.000 0.284 301 Y C 0.810 176.530 175.900 -0.299 0.000 1.166 301 Y CA 2.116 60.056 58.100 -0.266 0.000 1.163 301 Y CB 0.288 38.469 38.460 -0.465 0.000 0.974 301 Y HN 0.665 nan 8.280 nan 0.000 0.511 302 Y N 0.092 120.522 120.300 0.217 0.000 2.493 302 Y HA 0.299 4.947 4.550 0.162 0.000 0.275 302 Y C 1.245 177.171 175.900 0.043 0.000 1.183 302 Y CA -0.217 57.960 58.100 0.128 0.000 1.258 302 Y CB -0.409 38.147 38.460 0.159 0.000 1.108 302 Y HN 0.038 nan 8.280 nan 0.000 0.521 303 G N -0.581 108.288 108.800 0.114 0.000 2.532 303 G HA2 0.406 4.463 3.960 0.162 0.000 0.291 303 G HA3 0.406 4.463 3.960 0.162 0.000 0.291 303 G C -0.275 174.643 174.900 0.030 0.000 1.349 303 G CA -0.537 44.607 45.100 0.073 0.000 1.038 303 G HN -0.113 nan 8.290 nan 0.000 0.518 304 Q N -0.591 119.226 119.800 0.027 0.000 2.169 304 Q HA 0.289 4.726 4.340 0.162 0.000 0.234 304 Q C 0.164 176.174 176.000 0.017 0.000 0.980 304 Q CA -0.446 55.366 55.803 0.016 0.000 0.941 304 Q CB 0.944 29.691 28.738 0.016 0.000 1.199 304 Q HN 0.591 nan 8.270 nan 0.000 0.496 305 Q N -0.052 119.760 119.800 0.020 0.000 2.454 305 Q HA 0.399 4.837 4.340 0.162 0.000 0.247 305 Q C -0.544 175.481 176.000 0.042 0.000 1.028 305 Q CA -0.259 55.566 55.803 0.037 0.000 0.910 305 Q CB 0.609 29.371 28.738 0.040 0.000 1.276 305 Q HN 0.626 nan 8.270 nan 0.000 0.489 306 A N 0.752 123.616 122.820 0.073 0.000 2.409 306 A HA 0.373 4.790 4.320 0.162 0.000 0.262 306 A C 1.110 178.777 177.584 0.139 0.000 1.113 306 A CA 0.165 52.257 52.037 0.091 0.000 0.790 306 A CB 0.407 19.454 19.000 0.077 0.000 1.046 306 A HN 0.924 nan 8.150 nan 0.000 0.496 307 G N 1.267 110.123 108.800 0.094 0.000 2.443 307 G HA2 0.220 4.277 3.960 0.162 0.000 0.219 307 G HA3 0.220 4.277 3.960 0.162 0.000 0.219 307 G C 0.384 175.396 174.900 0.187 0.000 1.131 307 G CA 1.121 46.274 45.100 0.089 0.000 0.775 307 G HN 0.665 nan 8.290 nan 0.000 0.547 308 V N 0.863 120.890 119.914 0.188 0.000 2.604 308 V HA 0.375 4.592 4.120 0.162 0.000 0.305 308 V C -0.132 175.995 176.094 0.054 0.000 1.043 308 V CA -1.200 61.213 62.300 0.187 0.000 0.888 308 V CB 2.072 33.948 31.823 0.088 0.000 0.995 308 V HN 0.206 nan 8.190 nan 0.000 0.429 309 L N 4.962 126.105 121.223 -0.133 0.000 2.615 309 L HA 0.079 4.516 4.340 0.162 0.000 0.284 309 L C 0.234 176.893 176.870 -0.351 0.000 1.237 309 L CA 1.155 55.557 54.840 -0.731 0.000 0.905 309 L CB 0.149 41.717 42.059 -0.819 0.000 1.149 309 L HN 0.652 nan 8.230 nan 0.000 0.499 310 Q N 4.421 124.008 119.800 -0.356 0.000 2.257 310 Q HA 0.442 4.880 4.340 0.162 0.000 0.262 310 Q C -0.786 175.075 176.000 -0.232 0.000 0.997 310 Q CA -0.499 55.187 55.803 -0.195 0.000 0.873 310 Q CB 1.887 30.549 28.738 -0.126 0.000 1.312 310 Q HN 0.770 nan 8.270 nan 0.000 0.450 311 E N -0.457 119.652 120.200 -0.152 0.000 2.293 311 E HA 0.841 5.288 4.350 0.162 0.000 0.270 311 E C -1.613 174.926 176.600 -0.102 0.000 0.879 311 E CA -1.126 55.147 56.400 -0.212 0.000 0.756 311 E CB 2.059 31.685 29.700 -0.123 0.000 1.208 311 E HN 0.503 nan 8.360 nan 0.000 0.428 312 A N 2.759 125.508 122.820 -0.119 0.000 2.549 312 A HA 0.601 5.018 4.320 0.162 0.000 0.297 312 A C -1.083 176.501 177.584 -0.001 0.000 1.061 312 A CA -0.962 51.069 52.037 -0.010 0.000 0.690 312 A CB 1.623 20.644 19.000 0.035 0.000 1.287 312 A HN 0.572 nan 8.150 nan 0.000 0.402 313 R N 0.734 121.285 120.500 0.085 0.000 2.294 313 R HA 0.609 5.046 4.340 0.162 0.000 0.319 313 R C -0.903 175.507 176.300 0.184 0.000 0.984 313 R CA -0.480 55.680 56.100 0.100 0.000 0.861 313 R CB 1.658 32.040 30.300 0.136 0.000 1.104 313 R HN 0.832 nan 8.270 nan 0.000 0.451 314 V N 0.323 120.283 119.914 0.075 0.000 2.841 314 V HA 0.603 4.820 4.120 0.162 0.000 0.310 314 V C -2.652 173.407 176.094 -0.059 0.000 1.090 314 V CA -2.604 59.672 62.300 -0.039 0.000 0.930 314 V CB 2.334 34.203 31.823 0.077 0.000 1.014 314 V HN 0.616 nan 8.190 nan 0.000 0.425 315 P HA 0.527 nan 4.420 nan 0.000 0.284 315 P C -0.363 176.941 177.300 0.006 0.000 1.258 315 P CA -0.515 62.535 63.100 -0.085 0.000 0.824 315 P CB 1.616 33.227 31.700 -0.149 0.000 1.038 316 I N 2.470 123.085 120.570 0.075 0.000 2.588 316 I HA 0.150 4.417 4.170 0.162 0.000 0.283 316 I C 0.798 176.925 176.117 0.017 0.000 1.119 316 I CA -0.092 61.258 61.300 0.082 0.000 1.419 316 I CB 0.109 38.124 38.000 0.025 0.000 1.394 316 I HN 0.127 nan 8.210 nan 0.000 0.562 317 I N 5.326 125.915 120.570 0.031 0.000 2.412 317 I HA 0.192 4.459 4.170 0.162 0.000 0.296 317 I C 0.513 176.615 176.117 -0.025 0.000 0.987 317 I CA -0.489 60.800 61.300 -0.019 0.000 1.180 317 I CB 1.844 39.827 38.000 -0.028 0.000 1.340 317 I HN 0.631 nan 8.210 nan 0.000 0.455 318 S N 3.235 118.897 115.700 -0.064 0.000 2.579 318 S HA 0.114 4.681 4.470 0.162 0.000 0.275 318 S C 0.658 175.223 174.600 -0.059 0.000 1.345 318 S CA -0.319 57.846 58.200 -0.058 0.000 1.031 318 S CB 0.593 63.753 63.200 -0.067 0.000 0.892 318 S HN 0.710 nan 8.310 nan 0.000 0.529 319 N N 1.202 119.886 118.700 -0.027 0.000 2.166 319 N HA -0.125 4.712 4.740 0.162 0.000 0.186 319 N C 0.875 176.366 175.510 -0.032 0.000 1.019 319 N CA 1.324 54.369 53.050 -0.009 0.000 0.856 319 N CB -0.168 38.326 38.487 0.011 0.000 0.993 319 N HN 0.630 nan 8.380 nan 0.000 0.426 320 D N 0.318 120.690 120.400 -0.047 0.000 2.104 320 D HA -0.112 4.625 4.640 0.162 0.000 0.194 320 D C 2.007 178.249 176.300 -0.097 0.000 0.994 320 D CA 0.827 54.796 54.000 -0.051 0.000 0.830 320 D CB -0.298 40.474 40.800 -0.046 0.000 0.959 320 D HN 0.049 nan 8.370 nan 0.000 0.452 321 V N 0.073 119.881 119.914 -0.177 0.000 2.323 321 V HA -0.197 4.021 4.120 0.162 0.000 0.244 321 V C 2.687 178.467 176.094 -0.524 0.000 1.041 321 V CA 1.134 63.213 62.300 -0.369 0.000 1.025 321 V CB -0.366 31.180 31.823 -0.461 0.000 0.656 321 V HN 0.309 nan 8.190 nan 0.000 0.451 322 c N 0.678 119.071 118.600 -0.346 0.000 2.419 322 c HA -0.092 4.575 4.570 0.162 0.000 0.281 322 c C 2.446 176.593 174.090 0.095 0.000 1.336 322 c CA 1.029 57.273 56.329 -0.141 0.000 1.770 322 c CB -1.488 41.034 42.510 0.019 0.000 1.929 322 c HN 0.592 nan 8.230 nan 0.000 0.509 323 N N 0.321 119.053 118.700 0.053 0.000 2.398 323 N HA 0.103 4.941 4.740 0.162 0.000 0.188 323 N C 0.789 176.366 175.510 0.112 0.000 1.122 323 N CA 0.430 53.551 53.050 0.117 0.000 0.866 323 N CB -0.060 38.476 38.487 0.081 0.000 0.970 323 N HN 0.595 nan 8.380 nan 0.000 0.462 324 G N -0.288 108.562 108.800 0.084 0.000 2.614 324 G HA2 0.284 4.341 3.960 0.162 0.000 0.239 324 G HA3 0.284 4.341 3.960 0.162 0.000 0.239 324 G C 1.146 176.150 174.900 0.174 0.000 1.240 324 G CA 0.142 45.311 45.100 0.115 0.000 0.842 324 G HN 0.163 nan 8.290 nan 0.000 0.584 325 A N 0.674 123.570 122.820 0.128 0.000 1.978 325 A HA -0.097 4.321 4.320 0.162 0.000 0.220 325 A C 1.934 179.572 177.584 0.089 0.000 1.170 325 A CA 2.049 54.146 52.037 0.100 0.000 0.636 325 A CB -0.247 18.792 19.000 0.066 0.000 0.810 325 A HN 0.565 nan 8.150 nan 0.000 0.448 326 D N -1.737 118.739 120.400 0.127 0.000 2.312 326 D HA 0.035 4.772 4.640 0.162 0.000 0.211 326 D C 0.937 177.146 176.300 -0.151 0.000 0.964 326 D CA 0.756 54.764 54.000 0.014 0.000 0.877 326 D CB -0.053 40.773 40.800 0.044 0.000 0.924 326 D HN 0.475 nan 8.370 nan 0.000 0.515 327 F N -1.024 118.872 119.950 -0.090 0.000 2.393 327 F HA 0.136 4.760 4.527 0.162 0.000 0.205 327 F C 1.279 176.909 175.800 -0.282 0.000 1.104 327 F CA -0.126 57.751 58.000 -0.206 0.000 1.070 327 F CB -0.479 38.459 39.000 -0.103 0.000 1.368 327 F HN -0.261 nan 8.300 nan 0.000 0.607 328 Y N 0.117 120.586 120.300 0.283 0.000 2.507 328 Y HA 0.377 5.025 4.550 0.162 0.000 0.254 328 Y C 1.066 177.069 175.900 0.171 0.000 1.171 328 Y CA -0.374 57.852 58.100 0.210 0.000 1.238 328 Y CB 0.021 38.620 38.460 0.231 0.000 1.148 328 Y HN 0.418 nan 8.280 nan 0.000 0.525 329 G N 1.894 110.848 108.800 0.256 0.000 2.370 329 G HA2 -0.384 3.673 3.960 0.162 0.000 0.293 329 G HA3 -0.384 3.673 3.960 0.162 0.000 0.293 329 G C 0.370 175.364 174.900 0.156 0.000 0.992 329 G CA 0.766 45.969 45.100 0.171 0.000 1.247 329 G HN 0.785 nan 8.290 nan 0.000 0.505 330 N N -1.869 116.921 118.700 0.150 0.000 2.800 330 N HA -0.236 4.601 4.740 0.162 0.000 0.250 330 N C 1.333 176.921 175.510 0.130 0.000 1.078 330 N CA 1.271 54.391 53.050 0.117 0.000 0.804 330 N CB -0.602 37.932 38.487 0.079 0.000 1.135 330 N HN 0.737 nan 8.380 nan 0.000 0.565 331 Q N -0.059 119.859 119.800 0.197 0.000 2.408 331 Q HA 0.138 4.575 4.340 0.162 0.000 0.205 331 Q C 0.121 176.273 176.000 0.253 0.000 0.919 331 Q CA 0.348 56.272 55.803 0.203 0.000 0.932 331 Q CB 0.534 29.434 28.738 0.270 0.000 1.058 331 Q HN 0.382 nan 8.270 nan 0.000 0.517 332 I N 2.778 123.477 120.570 0.214 0.000 2.278 332 I HA 0.100 4.367 4.170 0.162 0.000 0.296 332 I C 0.214 176.406 176.117 0.126 0.000 1.121 332 I CA -0.008 61.390 61.300 0.164 0.000 1.267 332 I CB -0.329 37.732 38.000 0.102 0.000 1.447 332 I HN -0.076 nan 8.210 nan 0.000 0.509 333 K N 6.782 127.262 120.400 0.133 0.000 2.117 333 K HA 0.472 4.889 4.320 0.162 0.000 0.240 333 K C -2.238 174.412 176.600 0.083 0.000 1.031 333 K CA -1.886 54.456 56.287 0.092 0.000 0.909 333 K CB 0.001 32.551 32.500 0.083 0.000 1.097 333 K HN 0.149 nan 8.250 nan 0.000 0.492 334 P HA 0.046 nan 4.420 nan 0.000 0.267 334 P C -0.502 176.831 177.300 0.055 0.000 1.200 334 P CA 0.373 63.496 63.100 0.038 0.000 0.772 334 P CB 0.321 32.026 31.700 0.009 0.000 0.855 335 K N -1.190 119.241 120.400 0.051 0.000 3.446 335 K HA -0.173 4.244 4.320 0.162 0.000 0.312 335 K C -0.127 176.603 176.600 0.217 0.000 1.329 335 K CA 0.729 57.075 56.287 0.099 0.000 0.935 335 K CB -1.783 30.730 32.500 0.022 0.000 1.281 335 K HN 0.473 nan 8.250 nan 0.000 0.457 336 M N 0.187 119.891 119.600 0.174 0.000 2.591 336 M HA 0.692 5.269 4.480 0.162 0.000 0.306 336 M C -0.653 175.757 176.300 0.183 0.000 1.190 336 M CA -1.070 54.310 55.300 0.134 0.000 0.889 336 M CB 2.009 34.668 32.600 0.099 0.000 1.728 336 M HN 0.096 nan 8.290 nan 0.000 0.458 337 F N -0.768 119.145 119.950 -0.061 0.000 2.693 337 F HA 0.776 5.401 4.527 0.162 0.000 0.309 337 F C -1.776 173.954 175.800 -0.117 0.000 1.129 337 F CA -1.214 56.730 58.000 -0.094 0.000 0.948 337 F CB 0.745 39.676 39.000 -0.114 0.000 1.315 337 F HN 0.511 nan 8.300 nan 0.000 0.447 338 c N 2.105 120.729 118.600 0.039 0.000 2.397 338 c HA 1.004 5.671 4.570 0.162 0.000 0.343 338 c C 0.050 174.174 174.090 0.058 0.000 1.188 338 c CA -0.071 56.236 56.329 -0.036 0.000 1.992 338 c CB 0.705 43.241 42.510 0.043 0.000 2.358 338 c HN 1.130 nan 8.230 nan 0.000 0.518 339 A N 1.434 124.274 122.820 0.032 0.000 2.517 339 A HA 0.960 5.377 4.320 0.162 0.000 0.297 339 A C -0.366 177.276 177.584 0.097 0.000 1.050 339 A CA 0.406 52.464 52.037 0.035 0.000 0.694 339 A CB 1.190 20.081 19.000 -0.182 0.000 1.277 339 A HN 2.119 nan 8.150 nan 0.000 0.400 340 G N -0.115 108.673 108.800 -0.021 0.000 2.352 340 G HA2 0.464 4.521 3.960 0.162 0.000 0.283 340 G HA3 0.464 4.521 3.960 0.162 0.000 0.283 340 G C -1.930 172.821 174.900 -0.247 0.000 1.308 340 G CA -0.678 44.393 45.100 -0.049 0.000 0.892 340 G HN 1.019 nan 8.290 nan 0.000 0.504 341 Y N -0.136 120.240 120.300 0.127 0.000 2.429 341 Y HA 0.523 5.170 4.550 0.162 0.000 0.342 341 Y C -1.521 174.453 175.900 0.123 0.000 1.004 341 Y CA -1.804 56.365 58.100 0.114 0.000 1.075 341 Y CB 2.526 41.035 38.460 0.082 0.000 1.214 341 Y HN 0.296 nan 8.280 nan 0.000 0.455 342 P HA -0.139 nan 4.420 nan 0.000 0.219 342 P C 0.431 177.792 177.300 0.102 0.000 1.146 342 P CA 1.459 64.697 63.100 0.230 0.000 0.808 342 P CB 0.375 32.234 31.700 0.265 0.000 0.779 343 E N -1.124 119.161 120.200 0.142 0.000 2.435 343 E HA 0.190 4.637 4.350 0.162 0.000 0.195 343 E C 1.381 178.015 176.600 0.056 0.000 1.029 343 E CA 0.608 57.050 56.400 0.069 0.000 0.865 343 E CB -0.620 29.110 29.700 0.051 0.000 0.833 343 E HN 0.130 nan 8.360 nan 0.000 0.510 344 G N -0.304 108.566 108.800 0.117 0.000 2.569 344 G HA2 -0.165 3.892 3.960 0.162 0.000 0.259 344 G HA3 -0.165 3.892 3.960 0.162 0.000 0.259 344 G C 1.036 175.990 174.900 0.089 0.000 1.263 344 G CA -0.043 45.121 45.100 0.106 0.000 0.928 344 G HN 0.905 nan 8.290 nan 0.000 0.572 345 G N -1.805 107.030 108.800 0.058 0.000 2.363 345 G HA2 -0.178 3.879 3.960 0.162 0.000 0.238 345 G HA3 -0.178 3.879 3.960 0.162 0.000 0.238 345 G C 0.446 175.376 174.900 0.049 0.000 1.062 345 G CA 1.088 46.204 45.100 0.026 0.000 0.629 345 G HN 1.728 nan 8.290 nan 0.000 0.514 346 I N 1.050 121.692 120.570 0.120 0.000 2.499 346 I HA 0.684 4.951 4.170 0.162 0.000 0.288 346 I C -0.775 175.474 176.117 0.219 0.000 1.048 346 I CA -0.737 60.662 61.300 0.166 0.000 1.062 346 I CB 2.133 40.263 38.000 0.216 0.000 1.238 346 I HN 0.184 nan 8.210 nan 0.000 0.426 347 D N 3.818 124.312 120.400 0.157 0.000 2.764 347 D HA 0.616 5.353 4.640 0.162 0.000 0.293 347 D C -1.181 175.186 176.300 0.110 0.000 1.287 347 D CA -0.240 53.850 54.000 0.150 0.000 0.768 347 D CB 1.840 42.713 40.800 0.122 0.000 1.288 347 D HN 0.550 nan 8.370 nan 0.000 0.426 348 A N -0.185 122.693 122.820 0.096 0.000 2.240 348 A HA 0.802 5.219 4.320 0.162 0.000 0.292 348 A C 0.005 177.607 177.584 0.030 0.000 1.121 348 A CA -0.036 52.033 52.037 0.055 0.000 0.851 348 A CB 0.678 19.689 19.000 0.018 0.000 1.167 348 A HN 0.728 nan 8.150 nan 0.000 0.503 349 c N -2.824 115.790 118.600 0.023 0.000 3.272 349 c HA 0.527 5.194 4.570 0.162 0.000 0.363 349 c C -1.136 172.964 174.090 0.016 0.000 1.514 349 c CA -0.575 55.768 56.329 0.023 0.000 1.185 349 c CB 0.557 43.077 42.510 0.017 0.000 1.716 349 c HN 0.988 nan 8.230 nan 0.000 0.440 350 Q N 0.521 120.307 119.800 -0.024 0.000 2.349 350 Q HA 0.426 4.863 4.340 0.162 0.000 0.287 350 Q C 1.048 177.067 176.000 0.032 0.000 1.044 350 Q CA 2.156 57.950 55.803 -0.016 0.000 0.918 350 Q CB 0.222 28.891 28.738 -0.114 0.000 1.242 350 Q HN 1.618 nan 8.270 nan 0.000 0.405 351 G N 2.119 110.965 108.800 0.077 0.000 2.217 351 G HA2 -0.251 3.806 3.960 0.162 0.000 0.246 351 G HA3 -0.251 3.806 3.960 0.162 0.000 0.246 351 G C 0.461 175.517 174.900 0.261 0.000 0.990 351 G CA 0.271 45.475 45.100 0.173 0.000 0.627 351 G HN 0.645 nan 8.290 nan 0.000 0.522 352 D N 0.740 121.232 120.400 0.155 0.000 2.367 352 D HA 0.208 4.945 4.640 0.162 0.000 0.207 352 D C 1.309 177.663 176.300 0.090 0.000 1.034 352 D CA 0.600 54.687 54.000 0.144 0.000 0.861 352 D CB 0.199 41.049 40.800 0.083 0.000 0.943 352 D HN 0.351 nan 8.370 nan 0.000 0.515 353 S N -0.350 115.380 115.700 0.050 0.000 2.558 353 S HA 0.279 4.846 4.470 0.162 0.000 0.291 353 S C 1.575 176.127 174.600 -0.080 0.000 1.306 353 S CA 0.898 59.084 58.200 -0.023 0.000 1.056 353 S CB 0.895 64.061 63.200 -0.057 0.000 0.836 353 S HN 0.478 nan 8.310 nan 0.000 0.504 354 G N 1.970 110.720 108.800 -0.083 0.000 2.253 354 G HA2 -0.204 3.853 3.960 0.162 0.000 0.251 354 G HA3 -0.204 3.853 3.960 0.162 0.000 0.251 354 G C 0.456 175.392 174.900 0.060 0.000 0.998 354 G CA 0.035 45.105 45.100 -0.049 0.000 0.621 354 G HN 1.140 nan 8.290 nan 0.000 0.524 355 G N 0.839 109.697 108.800 0.096 0.000 2.651 355 G HA2 0.572 4.629 3.960 0.162 0.000 0.260 355 G HA3 0.572 4.629 3.960 0.162 0.000 0.260 355 G C -1.915 173.087 174.900 0.169 0.000 1.216 355 G CA -0.188 45.001 45.100 0.147 0.000 0.913 355 G HN 0.365 nan 8.290 nan 0.000 0.535 356 P HA 0.272 nan 4.420 nan 0.000 0.284 356 P C -1.419 175.991 177.300 0.183 0.000 1.253 356 P CA -0.340 62.869 63.100 0.183 0.000 0.800 356 P CB 1.316 33.142 31.700 0.211 0.000 0.961 357 F N 4.962 124.943 119.950 0.052 0.000 2.430 357 F HA 0.376 5.000 4.527 0.161 0.000 0.362 357 F C -0.835 174.974 175.800 0.015 0.000 1.103 357 F CA -0.793 57.190 58.000 -0.028 0.000 1.045 357 F CB 0.905 39.802 39.000 -0.172 0.000 1.276 357 F HN 0.144 nan 8.300 nan 0.000 0.444 358 V N 2.392 122.165 119.914 -0.236 0.000 2.581 358 V HA 0.732 4.949 4.120 0.162 0.000 0.303 358 V C -0.673 175.458 176.094 0.063 0.000 1.041 358 V CA -0.959 61.336 62.300 -0.010 0.000 0.907 358 V CB 0.987 32.901 31.823 0.151 0.000 0.994 358 V HN 0.803 nan 8.190 nan 0.000 0.442 359 c N 3.305 121.978 118.600 0.121 0.000 2.455 359 c HA 0.663 5.330 4.570 0.162 0.000 0.320 359 c C -0.006 173.999 174.090 -0.142 0.000 1.226 359 c CA -0.433 55.904 56.329 0.014 0.000 1.569 359 c CB 0.899 43.368 42.510 -0.069 0.000 2.200 359 c HN 1.068 nan 8.230 nan 0.000 0.491 360 E N 1.638 121.513 120.200 -0.542 0.000 2.231 360 E HA 0.546 4.993 4.350 0.162 0.000 0.277 360 E C -0.939 175.384 176.600 -0.461 0.000 0.999 360 E CA -0.086 55.785 56.400 -0.882 0.000 0.827 360 E CB 1.019 29.742 29.700 -1.629 0.000 1.101 360 E HN 0.875 nan 8.360 nan 0.000 0.393 361 D N 0.276 120.452 120.400 -0.373 0.000 2.643 361 D HA 0.266 5.003 4.640 0.162 0.000 0.283 361 D C -0.956 175.228 176.300 -0.194 0.000 1.242 361 D CA -0.688 53.173 54.000 -0.231 0.000 0.863 361 D CB 1.351 42.050 40.800 -0.168 0.000 1.382 361 D HN 0.124 nan 8.370 nan 0.000 0.444 362 S N -0.557 115.065 115.700 -0.128 0.000 2.843 362 S HA 0.155 4.723 4.470 0.162 0.000 0.249 362 S C 1.360 175.927 174.600 -0.054 0.000 1.047 362 S CA -0.470 57.675 58.200 -0.092 0.000 1.042 362 S CB -0.577 62.577 63.200 -0.076 0.000 0.936 362 S HN 0.590 nan 8.310 nan 0.000 0.531 363 I N 0.022 120.562 120.570 -0.050 0.000 2.756 363 I HA -0.010 4.257 4.170 0.162 0.000 0.262 363 I C 1.522 177.663 176.117 0.040 0.000 1.225 363 I CA 1.081 62.386 61.300 0.010 0.000 1.472 363 I CB -0.271 37.753 38.000 0.040 0.000 1.094 363 I HN 0.303 nan 8.210 nan 0.000 0.454 364 S N 0.593 116.287 115.700 -0.010 0.000 2.582 364 S HA 0.337 4.904 4.470 0.162 0.000 0.234 364 S C 0.948 175.548 174.600 -0.000 0.000 0.961 364 S CA -0.590 57.619 58.200 0.014 0.000 0.953 364 S CB -0.197 62.996 63.200 -0.012 0.000 0.800 364 S HN 0.626 nan 8.310 nan 0.000 0.471 365 R N -1.103 119.385 120.500 -0.019 0.000 3.954 365 R HA -0.129 4.308 4.340 0.162 0.000 0.422 365 R C -0.227 176.056 176.300 -0.028 0.000 1.091 365 R CA 1.255 57.334 56.100 -0.035 0.000 1.168 365 R CB -2.484 27.777 30.300 -0.065 0.000 1.752 365 R HN 0.559 nan 8.270 nan 0.000 0.547 366 T N -0.342 114.197 114.554 -0.025 0.000 3.012 366 T HA 0.414 4.861 4.350 0.162 0.000 0.330 366 T C -2.937 171.736 174.700 -0.045 0.000 1.321 366 T CA -1.425 60.662 62.100 -0.021 0.000 1.067 366 T CB 1.951 70.823 68.868 0.006 0.000 1.235 366 T HN -0.239 nan 8.240 nan 0.000 0.479 367 P HA 0.367 nan 4.420 nan 0.000 0.264 367 P C -0.848 176.388 177.300 -0.108 0.000 1.193 367 P CA 0.041 63.070 63.100 -0.118 0.000 0.763 367 P CB 0.313 31.949 31.700 -0.107 0.000 0.810 368 R N 2.338 122.722 120.500 -0.192 0.000 2.698 368 R HA 0.394 4.832 4.340 0.162 0.000 0.275 368 R C -1.221 174.927 176.300 -0.254 0.000 1.001 368 R CA -0.626 55.395 56.100 -0.132 0.000 0.896 368 R CB 1.556 31.785 30.300 -0.118 0.000 1.218 368 R HN 0.443 nan 8.270 nan 0.000 0.462 369 W N 2.089 123.333 121.300 -0.093 0.000 2.417 369 W HA 0.457 5.215 4.660 0.162 0.000 0.317 369 W C 0.337 176.669 176.519 -0.312 0.000 1.121 369 W CA -0.364 56.889 57.345 -0.154 0.000 1.208 369 W CB 1.103 30.494 29.460 -0.115 0.000 1.253 369 W HN 0.172 nan 8.180 nan 0.000 0.533 370 R N 2.689 123.172 120.500 -0.027 0.000 2.599 370 R HA 0.440 4.878 4.340 0.162 0.000 0.295 370 R C -1.169 175.093 176.300 -0.064 0.000 0.963 370 R CA -1.510 54.524 56.100 -0.110 0.000 0.883 370 R CB 1.897 32.126 30.300 -0.118 0.000 1.171 370 R HN 0.306 nan 8.270 nan 0.000 0.450 371 L N 3.025 124.194 121.223 -0.090 0.000 2.454 371 L HA 0.134 4.571 4.340 0.162 0.000 0.284 371 L C 0.070 176.986 176.870 0.077 0.000 1.139 371 L CA 0.263 55.098 54.840 -0.008 0.000 0.911 371 L CB 0.215 42.260 42.059 -0.023 0.000 1.262 371 L HN 0.794 nan 8.230 nan 0.000 0.453 372 C N 2.968 122.373 119.300 0.174 0.000 2.674 372 C HA 0.598 5.155 4.460 0.162 0.000 0.276 372 C C 1.143 176.354 174.990 0.369 0.000 1.300 372 C CA 0.038 59.183 59.018 0.212 0.000 1.732 372 C CB -0.744 27.107 27.740 0.184 0.000 2.076 372 C HN 0.908 nan 8.230 nan 0.000 0.548 373 G N -0.277 108.817 108.800 0.489 0.000 2.672 373 G HA2 0.723 4.780 3.960 0.162 0.000 0.292 373 G HA3 0.723 4.780 3.960 0.162 0.000 0.292 373 G C -1.501 173.589 174.900 0.317 0.000 1.375 373 G CA -0.302 45.044 45.100 0.410 0.000 0.890 373 G HN 0.138 nan 8.290 nan 0.000 0.476 374 I N 0.852 121.559 120.570 0.229 0.000 2.436 374 I HA 0.249 4.516 4.170 0.162 0.000 0.289 374 I C 0.067 176.249 176.117 0.108 0.000 1.010 374 I CA -1.058 60.338 61.300 0.160 0.000 1.098 374 I CB 2.268 40.290 38.000 0.036 0.000 1.266 374 I HN 0.122 nan 8.210 nan 0.000 0.434 375 V N 5.236 125.205 119.914 0.092 0.000 2.509 375 V HA -0.058 4.160 4.120 0.162 0.000 0.297 375 V C 0.898 176.886 176.094 -0.176 0.000 1.014 375 V CA 0.851 63.031 62.300 -0.200 0.000 1.127 375 V CB 0.815 32.595 31.823 -0.072 0.000 0.925 375 V HN 0.983 nan 8.190 nan 0.000 0.480 376 S N 5.096 120.614 115.700 -0.304 0.000 3.066 376 S HA 0.335 4.902 4.470 0.162 0.000 0.235 376 S C -0.018 174.650 174.600 0.113 0.000 0.995 376 S CA 0.015 58.207 58.200 -0.013 0.000 0.835 376 S CB 0.513 63.715 63.200 0.003 0.000 0.814 376 S HN 0.877 nan 8.310 nan 0.000 0.594 377 W N -0.120 121.021 121.300 -0.265 0.000 2.959 377 W HA 0.646 5.403 4.660 0.162 0.000 0.358 377 W C -0.503 175.872 176.519 -0.240 0.000 1.228 377 W CA -0.532 56.675 57.345 -0.231 0.000 1.183 377 W CB 0.351 29.676 29.460 -0.226 0.000 1.467 377 W HN 0.526 nan 8.180 nan 0.000 0.578 378 G N -0.219 108.706 108.800 0.208 0.000 2.451 378 G HA2 0.452 4.509 3.960 0.162 0.000 0.292 378 G HA3 0.452 4.509 3.960 0.162 0.000 0.292 378 G C -2.000 173.111 174.900 0.353 0.000 1.427 378 G CA -0.727 44.448 45.100 0.125 0.000 0.792 378 G HN 0.406 nan 8.290 nan 0.000 0.498 379 T N 1.366 116.171 114.554 0.418 0.000 2.738 379 T HA 0.572 5.019 4.350 0.162 0.000 0.298 379 T C 1.100 175.864 174.700 0.107 0.000 0.962 379 T CA 1.203 63.473 62.100 0.284 0.000 0.972 379 T CB 0.419 69.485 68.868 0.330 0.000 0.928 379 T HN 2.080 nan 8.240 nan 0.000 0.474 380 G N 2.788 111.592 108.800 0.006 0.000 2.581 380 G HA2 -0.244 3.813 3.960 0.162 0.000 0.291 380 G HA3 -0.244 3.813 3.960 0.162 0.000 0.291 380 G C -0.202 174.752 174.900 0.089 0.000 1.277 380 G CA 0.047 45.073 45.100 -0.124 0.000 0.959 380 G HN 0.943 nan 8.290 nan 0.000 0.554 381 c N -0.832 117.811 118.600 0.073 0.000 2.608 381 c HA 0.814 5.481 4.570 0.162 0.000 0.325 381 c C 1.079 175.207 174.090 0.063 0.000 1.147 381 c CA 0.801 57.193 56.329 0.104 0.000 1.359 381 c CB 0.608 43.208 42.510 0.151 0.000 1.912 381 c HN 2.686 nan 8.230 nan 0.000 0.466 382 A N 2.297 125.158 122.820 0.068 0.000 2.861 382 A HA -0.150 4.267 4.320 0.162 0.000 0.261 382 A C 0.046 177.652 177.584 0.036 0.000 1.351 382 A CA 0.680 52.756 52.037 0.066 0.000 0.904 382 A CB -1.753 17.285 19.000 0.064 0.000 1.076 382 A HN 0.774 nan 8.150 nan 0.000 0.729 383 L N -0.625 120.604 121.223 0.010 0.000 2.417 383 L HA 0.545 4.982 4.340 0.162 0.000 0.268 383 L C 1.261 178.102 176.870 -0.049 0.000 1.158 383 L CA 0.949 55.771 54.840 -0.030 0.000 0.819 383 L CB 0.581 42.603 42.059 -0.060 0.000 1.112 383 L HN 0.746 nan 8.230 nan 0.000 0.458 384 A N 2.758 125.536 122.820 -0.070 0.000 2.511 384 A HA 0.192 4.609 4.320 0.162 0.000 0.242 384 A C 0.815 178.260 177.584 -0.230 0.000 1.069 384 A CA 0.039 52.016 52.037 -0.101 0.000 0.763 384 A CB -0.159 18.785 19.000 -0.092 0.000 1.001 384 A HN 0.881 nan 8.150 nan 0.000 0.498 385 Q N -0.607 118.995 119.800 -0.331 0.000 2.468 385 Q HA -0.164 4.273 4.340 0.162 0.000 0.256 385 Q C -0.531 175.086 176.000 -0.639 0.000 0.984 385 Q CA 1.496 56.821 55.803 -0.797 0.000 1.110 385 Q CB -0.993 27.126 28.738 -1.032 0.000 1.527 385 Q HN 0.632 nan 8.270 nan 0.000 0.535 386 K N 0.222 120.426 120.400 -0.327 0.000 3.029 386 K HA 0.279 4.696 4.320 0.162 0.000 0.169 386 K C -2.488 174.122 176.600 0.017 0.000 1.090 386 K CA -1.355 54.731 56.287 -0.335 0.000 0.883 386 K CB 1.297 33.666 32.500 -0.219 0.000 1.080 386 K HN 0.103 nan 8.250 nan 0.000 0.613 387 P HA 0.034 nan 4.420 nan 0.000 0.274 387 P C 0.446 177.835 177.300 0.149 0.000 1.260 387 P CA -0.126 63.087 63.100 0.189 0.000 0.793 387 P CB 0.757 32.587 31.700 0.217 0.000 1.048 388 G N -0.606 108.224 108.800 0.050 0.000 2.483 388 G HA2 0.417 4.474 3.960 0.162 0.000 0.248 388 G HA3 0.417 4.474 3.960 0.162 0.000 0.248 388 G C -0.574 174.065 174.900 -0.434 0.000 1.248 388 G CA -0.384 44.593 45.100 -0.204 0.000 0.838 388 G HN 0.328 nan 8.290 nan 0.000 0.566 389 V N 2.098 121.465 119.914 -0.913 0.000 2.435 389 V HA 0.479 4.696 4.120 0.162 0.000 0.290 389 V C -0.898 174.529 176.094 -1.110 0.000 1.030 389 V CA -0.605 61.045 62.300 -1.084 0.000 0.881 389 V CB 0.923 31.577 31.823 -1.948 0.000 0.983 389 V HN 0.630 nan 8.190 nan 0.000 0.445 390 Y N 0.702 120.445 120.300 -0.929 0.000 2.536 390 Y HA 0.503 5.150 4.550 0.162 0.000 0.347 390 Y C 0.704 176.262 175.900 -0.570 0.000 1.000 390 Y CA -0.931 56.669 58.100 -0.833 0.000 1.051 390 Y CB 1.859 39.511 38.460 -1.345 0.000 1.259 390 Y HN 0.510 nan 8.280 nan 0.000 0.468 391 T N 2.386 116.875 114.554 -0.108 0.000 2.814 391 T HA 0.100 4.547 4.350 0.162 0.000 0.297 391 T C -0.036 174.804 174.700 0.233 0.000 0.956 391 T CA -0.589 61.535 62.100 0.040 0.000 1.123 391 T CB 0.132 68.960 68.868 -0.067 0.000 0.902 391 T HN 0.371 nan 8.240 nan 0.000 0.528 392 K N 4.020 124.657 120.400 0.395 0.000 2.228 392 K HA 0.175 4.592 4.320 0.162 0.000 0.284 392 K C 1.118 177.949 176.600 0.384 0.000 1.088 392 K CA -0.331 56.230 56.287 0.457 0.000 0.941 392 K CB -0.047 32.651 32.500 0.330 0.000 1.158 392 K HN 0.378 nan 8.250 nan 0.000 0.438 393 V N 2.696 122.798 119.914 0.313 0.000 2.380 393 V HA -0.322 3.895 4.120 0.162 0.000 0.251 393 V C 2.239 178.453 176.094 0.199 0.000 1.063 393 V CA 2.277 64.732 62.300 0.258 0.000 1.055 393 V CB -0.617 31.303 31.823 0.162 0.000 0.657 393 V HN 0.933 nan 8.190 nan 0.000 0.455 394 S N -0.154 115.608 115.700 0.104 0.000 2.400 394 S HA -0.254 4.313 4.470 0.162 0.000 0.232 394 S C 1.534 176.137 174.600 0.006 0.000 1.025 394 S CA 1.650 59.871 58.200 0.034 0.000 0.993 394 S CB -0.517 62.678 63.200 -0.008 0.000 0.808 394 S HN 0.609 nan 8.310 nan 0.000 0.478 395 D N 0.303 120.685 120.400 -0.030 0.000 2.363 395 D HA 0.126 4.863 4.640 0.162 0.000 0.226 395 D C 0.067 176.072 176.300 -0.491 0.000 1.020 395 D CA 0.571 54.412 54.000 -0.265 0.000 0.892 395 D CB -0.126 40.438 40.800 -0.393 0.000 0.900 395 D HN 0.557 nan 8.370 nan 0.000 0.531 396 F N -0.583 119.382 119.950 0.025 0.000 2.735 396 F HA 0.302 4.926 4.527 0.162 0.000 0.308 396 F C 1.844 177.679 175.800 0.058 0.000 1.112 396 F CA -0.571 57.473 58.000 0.074 0.000 1.235 396 F CB 0.347 39.362 39.000 0.025 0.000 1.027 396 F HN -0.295 nan 8.300 nan 0.000 0.528 397 R N 0.658 121.196 120.500 0.064 0.000 2.094 397 R HA -0.165 4.272 4.340 0.162 0.000 0.239 397 R C 1.857 178.011 176.300 -0.244 0.000 1.137 397 R CA 1.779 57.771 56.100 -0.180 0.000 0.943 397 R CB -0.174 30.089 30.300 -0.061 0.000 0.850 397 R HN 0.161 nan 8.270 nan 0.000 0.433 398 E N -0.475 119.765 120.200 0.068 0.000 2.150 398 E HA -0.214 4.233 4.350 0.162 0.000 0.193 398 E C 1.547 178.234 176.600 0.145 0.000 0.985 398 E CA 0.809 57.314 56.400 0.175 0.000 0.814 398 E CB -0.260 29.542 29.700 0.170 0.000 0.752 398 E HN 0.451 nan 8.360 nan 0.000 0.466 399 W N 1.401 122.718 121.300 0.028 0.000 2.358 399 W HA -0.126 4.631 4.660 0.162 0.000 0.303 399 W C 1.950 178.453 176.519 -0.026 0.000 1.208 399 W CA 1.342 58.719 57.345 0.053 0.000 1.274 399 W CB -0.271 29.323 29.460 0.223 0.000 1.138 399 W HN -0.054 nan 8.180 nan 0.000 0.515 400 I N -0.369 120.269 120.570 0.114 0.000 2.163 400 I HA -0.327 3.940 4.170 0.162 0.000 0.240 400 I C 2.261 178.199 176.117 -0.298 0.000 1.081 400 I CA 1.368 62.574 61.300 -0.157 0.000 1.353 400 I CB -0.883 37.010 38.000 -0.179 0.000 1.054 400 I HN -0.120 nan 8.210 nan 0.000 0.407 401 F N 0.830 120.711 119.950 -0.114 0.000 2.095 401 F HA -0.278 4.349 4.527 0.166 0.000 0.298 401 F C 2.720 178.377 175.800 -0.239 0.000 1.104 401 F CA 1.547 59.450 58.000 -0.163 0.000 1.232 401 F CB -1.126 37.825 39.000 -0.083 0.000 0.987 401 F HN 0.106 nan 8.300 nan 0.000 0.475 402 Q N 0.319 120.086 119.800 -0.054 0.000 2.123 402 Q HA 0.021 4.458 4.340 0.162 0.000 0.199 402 Q C 2.175 177.980 176.000 -0.327 0.000 0.966 402 Q CA 1.497 57.199 55.803 -0.168 0.000 0.845 402 Q CB -0.518 28.138 28.738 -0.136 0.000 0.907 402 Q HN 0.294 nan 8.270 nan 0.000 0.439 403 A N 0.154 122.669 122.820 -0.509 0.000 1.902 403 A HA -0.129 4.288 4.320 0.162 0.000 0.217 403 A C 2.067 179.385 177.584 -0.443 0.000 1.181 403 A CA 1.418 53.121 52.037 -0.556 0.000 0.623 403 A CB -0.680 17.700 19.000 -1.033 0.000 0.818 403 A HN 0.457 nan 8.150 nan 0.000 0.443 404 I N -0.791 119.414 120.570 -0.608 0.000 2.394 404 I HA -0.238 4.029 4.170 0.162 0.000 0.251 404 I C 2.402 178.260 176.117 -0.432 0.000 1.136 404 I CA 1.351 62.143 61.300 -0.847 0.000 1.425 404 I CB -0.203 37.178 38.000 -1.032 0.000 1.079 404 I HN 0.314 nan 8.210 nan 0.000 0.425 405 K N 0.167 120.385 120.400 -0.304 0.000 2.021 405 K HA -0.061 4.356 4.320 0.162 0.000 0.205 405 K C 2.108 178.587 176.600 -0.203 0.000 1.047 405 K CA 1.636 57.803 56.287 -0.200 0.000 0.943 405 K CB -0.284 32.120 32.500 -0.160 0.000 0.725 405 K HN 0.179 nan 8.250 nan 0.000 0.439 406 T N 0.478 114.852 114.554 -0.302 0.000 2.746 406 T HA -0.094 4.353 4.350 0.162 0.000 0.267 406 T C 0.909 175.299 174.700 -0.516 0.000 1.039 406 T CA 1.090 62.922 62.100 -0.447 0.000 1.142 406 T CB -0.109 68.365 68.868 -0.656 0.000 0.866 406 T HN 0.260 nan 8.240 nan 0.000 0.444 407 H N 0.770 119.796 119.070 -0.073 0.000 2.472 407 H HA 0.361 5.014 4.556 0.162 0.000 0.287 407 H C 1.920 177.350 175.328 0.170 0.000 1.112 407 H CA 0.210 56.279 56.048 0.035 0.000 1.021 407 H CB -0.088 29.698 29.762 0.038 0.000 1.635 407 H HN 0.391 nan 8.280 nan 0.000 0.559 408 S N 0.686 116.484 115.700 0.163 0.000 2.380 408 S HA -0.174 4.393 4.470 0.162 0.000 0.229 408 S C 1.168 175.963 174.600 0.324 0.000 1.043 408 S CA 1.304 59.647 58.200 0.239 0.000 1.038 408 S CB 0.138 63.402 63.200 0.106 0.000 0.872 408 S HN 0.287 nan 8.310 nan 0.000 0.456 409 E N 0.916 121.267 120.200 0.251 0.000 2.812 409 E HA 0.547 4.994 4.350 0.162 0.000 0.211 409 E C 0.162 176.871 176.600 0.182 0.000 0.986 409 E CA 0.167 56.709 56.400 0.236 0.000 1.119 409 E CB 0.730 30.523 29.700 0.154 0.000 1.046 409 E HN 0.617 nan 8.360 nan 0.000 0.474 410 A N 0.758 123.708 122.820 0.217 0.000 2.386 410 A HA 0.473 4.890 4.320 0.162 0.000 0.246 410 A C 0.378 178.026 177.584 0.107 0.000 1.089 410 A CA 0.028 52.163 52.037 0.163 0.000 0.790 410 A CB 0.567 19.693 19.000 0.211 0.000 1.042 410 A HN 0.050 nan 8.150 nan 0.000 0.497 411 S N -1.067 114.671 115.700 0.063 0.000 2.568 411 S HA 0.814 5.381 4.470 0.162 0.000 0.293 411 S C 0.279 174.897 174.600 0.029 0.000 1.089 411 S CA 0.227 58.444 58.200 0.028 0.000 0.945 411 S CB 1.613 64.826 63.200 0.021 0.000 1.077 411 S HN 2.420 nan 8.310 nan 0.000 0.485 412 G N 2.209 111.022 108.800 0.023 0.000 2.660 412 G HA2 -0.121 3.936 3.960 0.162 0.000 0.215 412 G HA3 -0.121 3.936 3.960 0.162 0.000 0.215 412 G C -0.849 174.072 174.900 0.035 0.000 1.345 412 G CA -0.825 44.301 45.100 0.044 0.000 0.877 412 G HN 0.536 nan 8.290 nan 0.000 0.549 413 M N 0.380 120.030 119.600 0.083 0.000 2.162 413 M HA 0.508 5.085 4.480 0.162 0.000 0.356 413 M C 0.195 176.564 176.300 0.116 0.000 1.303 413 M CA -0.213 55.168 55.300 0.136 0.000 1.116 413 M CB 0.530 33.277 32.600 0.245 0.000 1.632 413 M HN 0.558 nan 8.290 nan 0.000 0.469 414 V N 2.209 122.117 119.914 -0.011 0.000 2.531 414 V HA 0.379 4.597 4.120 0.162 0.000 0.301 414 V C 0.205 175.886 176.094 -0.687 0.000 1.034 414 V CA -0.828 61.311 62.300 -0.268 0.000 0.865 414 V CB 1.974 33.533 31.823 -0.440 0.000 0.995 414 V HN 0.888 nan 8.190 nan 0.000 0.424 415 T N 3.398 117.506 114.554 -0.744 0.000 2.909 415 T HA 0.582 5.029 4.350 0.162 0.000 0.289 415 T C -0.656 173.733 174.700 -0.519 0.000 1.005 415 T CA -0.180 61.282 62.100 -1.063 0.000 1.084 415 T CB 1.207 69.700 68.868 -0.625 0.000 0.975 415 T HN 0.766 nan 8.240 nan 0.000 0.509 416 Q N 3.604 123.183 119.800 -0.369 0.000 2.280 416 Q HA 0.478 4.915 4.340 0.162 0.000 0.259 416 Q C -1.563 174.451 176.000 0.025 0.000 0.964 416 Q CA -0.388 55.350 55.803 -0.108 0.000 0.844 416 Q CB 0.959 29.618 28.738 -0.131 0.000 1.334 416 Q HN 0.715 nan 8.270 nan 0.000 0.423 417 L N 0.000 121.224 121.223 0.001 0.000 2.949 417 L HA 0.000 4.437 4.340 0.162 0.000 0.249 417 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 417 L CB 0.000 42.087 42.059 0.047 0.000 0.961 417 L HN 0.000 nan 8.230 nan 0.000 0.502