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 2pe3_1_D DATA FIRST_RESID 10 DATA SEQUENCE VDWKLMQEII EAPGVSGYEH LGIRDIVVDV LKEVADEVKV DKLGNVIAHF DATA SEQUENCE KGSSPRIMVA AHMDKIGVMV NHIDKDGYLH IVPIGGVLPE TLVAQRIRFF DATA SEQUENCE TEKGERYGVV GVLPXXXXXX XXXXXXXIDW DQIVVDVGAS SKEEAEEMGF DATA SEQUENCE RVGTVGEFAP NFTRLNEHRF ATPYLDDRIC LYAMIEAARQ LGDHEADIYI DATA SEQUENCE VGSVQEEVGL RGARVASYAI NPEVGIAMDV TFAKQPHDKG KIVPELGKGP DATA SEQUENCE VMDVGPNINP KLRAFADEVA KKYEIPLQVE PSPRPTGTDA NVMQINREGV DATA SEQUENCE ATAVLSIPIR YMHSQVELAD ARDVDNTIKL AKALLEELKP MDFTP 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.089 176.094 -0.009 0.000 1.182 10 V CA 0.000 62.325 62.300 0.042 0.000 1.235 10 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 11 D N 4.043 124.506 120.400 0.104 0.000 2.342 11 D HA 0.148 4.787 4.640 -0.001 0.000 0.260 11 D C 0.760 176.967 176.300 -0.154 0.000 1.278 11 D CA 0.124 54.163 54.000 0.064 0.000 0.910 11 D CB 0.763 41.646 40.800 0.138 0.000 1.079 11 D HN 0.622 nan 8.370 nan 0.000 0.496 12 W N 3.577 124.786 121.300 -0.152 0.000 2.381 12 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 12 W C 2.468 178.787 176.519 -0.333 0.000 1.205 12 W CA 0.594 57.775 57.345 -0.273 0.000 1.285 12 W CB -0.095 29.237 29.460 -0.212 0.000 1.133 12 W HN 0.429 nan 8.180 nan 0.000 0.521 13 K N 0.294 120.687 120.400 -0.011 0.000 2.057 13 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 13 K C 2.032 178.565 176.600 -0.112 0.000 1.050 13 K CA 1.400 57.639 56.287 -0.081 0.000 0.935 13 K CB -0.512 31.973 32.500 -0.026 0.000 0.715 13 K HN 0.097 nan 8.250 nan 0.000 0.439 14 L N 1.401 122.580 121.223 -0.074 0.000 2.093 14 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 14 L C 2.332 179.111 176.870 -0.152 0.000 1.085 14 L CA 1.486 56.310 54.840 -0.027 0.000 0.755 14 L CB -0.355 41.770 42.059 0.109 0.000 0.904 14 L HN 0.306 nan 8.230 nan 0.000 0.435 15 M N -1.098 118.211 119.600 -0.485 0.000 2.067 15 M HA -0.275 4.204 4.480 -0.001 0.000 0.260 15 M C 2.393 178.456 176.300 -0.396 0.000 1.069 15 M CA 2.165 56.935 55.300 -0.884 0.000 1.117 15 M CB -0.264 31.588 32.600 -1.246 0.000 1.334 15 M HN 0.461 nan 8.290 nan 0.000 0.407 16 Q N 0.267 119.836 119.800 -0.386 0.000 2.096 16 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 16 Q C 1.729 177.658 176.000 -0.118 0.000 0.982 16 Q CA 2.331 57.936 55.803 -0.329 0.000 0.850 16 Q CB -0.222 28.160 28.738 -0.594 0.000 0.901 16 Q HN 0.801 nan 8.270 nan 0.000 0.422 17 E N -0.327 119.815 120.200 -0.098 0.000 2.208 17 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 17 E C 1.929 178.533 176.600 0.008 0.000 0.988 17 E CA 0.759 57.145 56.400 -0.024 0.000 0.828 17 E CB -0.204 29.487 29.700 -0.016 0.000 0.763 17 E HN 0.399 nan 8.360 nan 0.000 0.478 18 I N 1.377 121.950 120.570 0.005 0.000 2.252 18 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 18 I C 2.546 178.693 176.117 0.051 0.000 1.102 18 I CA 1.073 62.399 61.300 0.042 0.000 1.385 18 I CB -0.400 37.657 38.000 0.094 0.000 1.064 18 I HN 0.187 nan 8.210 nan 0.000 0.414 19 I N 0.770 121.379 120.570 0.065 0.000 2.286 19 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 19 I C 1.780 177.991 176.117 0.157 0.000 1.115 19 I CA 1.504 62.889 61.300 0.141 0.000 1.392 19 I CB -0.244 37.894 38.000 0.229 0.000 1.065 19 I HN 0.269 nan 8.210 nan 0.000 0.418 20 E N 0.922 121.199 120.200 0.127 0.000 2.474 20 E HA 0.245 4.594 4.350 -0.001 0.000 0.195 20 E C 0.557 177.210 176.600 0.087 0.000 1.039 20 E CA -0.245 56.241 56.400 0.143 0.000 0.881 20 E CB 0.333 30.128 29.700 0.158 0.000 0.970 20 E HN 0.331 nan 8.360 nan 0.000 0.486 21 A N 3.140 125.984 122.820 0.039 0.000 2.488 21 A HA 0.228 4.548 4.320 -0.001 0.000 0.249 21 A C -2.306 175.245 177.584 -0.055 0.000 1.083 21 A CA -1.235 50.806 52.037 0.005 0.000 0.768 21 A CB -0.103 18.892 19.000 -0.007 0.000 1.017 21 A HN -0.117 nan 8.150 nan 0.000 0.496 22 P HA 0.278 nan 4.420 nan 0.000 0.266 22 P C 0.483 177.579 177.300 -0.341 0.000 1.193 22 P CA 1.201 64.133 63.100 -0.279 0.000 0.770 22 P CB 0.611 32.054 31.700 -0.429 0.000 0.836 23 G N 0.868 109.415 108.800 -0.422 0.000 3.250 23 G HA2 0.166 4.126 3.960 -0.001 0.000 0.235 23 G HA3 0.166 4.126 3.960 -0.001 0.000 0.235 23 G C -0.732 174.018 174.900 -0.250 0.000 3.899 23 G CA -0.584 44.330 45.100 -0.311 0.000 0.435 23 G HN 0.376 nan 8.290 nan 0.000 0.310 24 V N 0.820 120.589 119.914 -0.242 0.000 3.133 24 V HA 0.451 4.571 4.120 -0.001 0.000 0.305 24 V C 1.439 177.536 176.094 0.006 0.000 1.084 24 V CA -0.192 62.020 62.300 -0.146 0.000 1.089 24 V CB 1.600 33.322 31.823 -0.169 0.000 1.073 24 V HN 0.675 nan 8.190 nan 0.000 0.477 25 S N 2.231 117.942 115.700 0.019 0.000 2.673 25 S HA 0.286 4.756 4.470 -0.001 0.000 0.308 25 S C 1.219 175.871 174.600 0.087 0.000 1.246 25 S CA 0.634 58.855 58.200 0.035 0.000 1.077 25 S CB -0.180 63.026 63.200 0.010 0.000 0.814 25 S HN 1.607 nan 8.310 nan 0.000 0.503 26 G N 2.520 111.301 108.800 -0.031 0.000 2.179 26 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 26 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 26 G C 0.080 174.706 174.900 -0.456 0.000 0.977 26 G CA 0.250 45.226 45.100 -0.207 0.000 0.641 26 G HN 0.764 nan 8.290 nan 0.000 0.533 27 Y N -0.121 120.084 120.300 -0.158 0.000 2.738 27 Y HA 0.401 4.950 4.550 -0.001 0.000 0.249 27 Y C 1.620 177.187 175.900 -0.555 0.000 1.153 27 Y CA 0.112 57.955 58.100 -0.428 0.000 1.165 27 Y CB 0.554 38.784 38.460 -0.383 0.000 1.235 27 Y HN 0.227 nan 8.280 nan 0.000 0.559 28 E N -0.173 119.916 120.200 -0.186 0.000 2.267 28 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 28 E C 1.837 178.347 176.600 -0.150 0.000 0.998 28 E CA 1.495 57.809 56.400 -0.143 0.000 0.830 28 E CB -0.340 29.330 29.700 -0.049 0.000 0.751 28 E HN 0.645 nan 8.360 nan 0.000 0.491 29 H N -0.052 118.984 119.070 -0.056 0.000 2.545 29 H HA 0.010 4.566 4.556 -0.001 0.000 0.282 29 H C 1.577 176.870 175.328 -0.058 0.000 1.020 29 H CA 0.586 56.604 56.048 -0.051 0.000 1.243 29 H CB -0.286 29.446 29.762 -0.050 0.000 1.377 29 H HN 0.223 nan 8.280 nan 0.000 0.581 30 L N 0.178 121.157 121.223 -0.406 0.000 2.465 30 L HA 0.056 4.395 4.340 -0.001 0.000 0.224 30 L C 1.873 178.630 176.870 -0.189 0.000 1.145 30 L CA 0.964 55.623 54.840 -0.302 0.000 0.834 30 L CB 0.174 41.910 42.059 -0.539 0.000 0.944 30 L HN 0.628 nan 8.230 nan 0.000 0.451 31 G N -1.153 107.562 108.800 -0.141 0.000 4.204 31 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.198 31 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.198 31 G C 0.713 175.581 174.900 -0.053 0.000 0.964 31 G CA 0.127 45.179 45.100 -0.080 0.000 0.914 31 G HN 0.004 nan 8.290 nan 0.000 0.317 32 I N 1.965 122.490 120.570 -0.075 0.000 2.226 32 I HA 0.117 4.286 4.170 -0.001 0.000 0.245 32 I C 2.492 178.599 176.117 -0.017 0.000 1.100 32 I CA 2.179 63.453 61.300 -0.042 0.000 1.374 32 I CB -0.285 37.681 38.000 -0.056 0.000 1.057 32 I HN 0.275 nan 8.210 nan 0.000 0.413 33 R N 0.286 120.777 120.500 -0.016 0.000 2.103 33 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 33 R C 1.861 178.169 176.300 0.014 0.000 1.142 33 R CA 2.285 58.389 56.100 0.007 0.000 0.960 33 R CB -0.453 29.859 30.300 0.021 0.000 0.858 33 R HN 0.357 nan 8.270 nan 0.000 0.439 34 D N 0.229 120.636 120.400 0.013 0.000 2.149 34 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 34 D C 1.841 178.150 176.300 0.016 0.000 0.990 34 D CA 1.302 55.311 54.000 0.015 0.000 0.839 34 D CB -0.066 40.743 40.800 0.015 0.000 0.948 34 D HN 0.331 nan 8.370 nan 0.000 0.460 35 I N 0.015 120.594 120.570 0.015 0.000 2.163 35 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 35 I C 2.257 178.389 176.117 0.026 0.000 1.081 35 I CA 0.634 61.947 61.300 0.021 0.000 1.353 35 I CB -0.245 37.769 38.000 0.022 0.000 1.054 35 I HN -0.072 nan 8.210 nan 0.000 0.407 36 V N 0.510 120.439 119.914 0.025 0.000 2.287 36 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 36 V C 2.468 178.581 176.094 0.032 0.000 1.053 36 V CA 1.613 63.931 62.300 0.030 0.000 1.027 36 V CB -0.598 31.242 31.823 0.027 0.000 0.646 36 V HN 0.233 nan 8.190 nan 0.000 0.447 37 V N 0.513 120.443 119.914 0.027 0.000 2.255 37 V HA -0.346 3.773 4.120 -0.001 0.000 0.247 37 V C 2.350 178.455 176.094 0.019 0.000 1.051 37 V CA 2.637 64.951 62.300 0.024 0.000 1.018 37 V CB -0.731 31.103 31.823 0.018 0.000 0.641 37 V HN 0.662 nan 8.190 nan 0.000 0.445 38 D N -0.164 120.247 120.400 0.018 0.000 2.104 38 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 38 D C 1.928 178.239 176.300 0.018 0.000 0.994 38 D CA 1.624 55.632 54.000 0.014 0.000 0.830 38 D CB -0.127 40.682 40.800 0.015 0.000 0.959 38 D HN 0.219 nan 8.370 nan 0.000 0.452 39 V N 0.397 120.326 119.914 0.026 0.000 2.594 39 V HA -0.163 3.956 4.120 -0.001 0.000 0.253 39 V C 2.408 178.527 176.094 0.042 0.000 1.069 39 V CA 1.039 63.358 62.300 0.031 0.000 1.082 39 V CB -0.371 31.473 31.823 0.034 0.000 0.680 39 V HN 0.336 nan 8.190 nan 0.000 0.469 40 L N -0.909 120.342 121.223 0.047 0.000 2.202 40 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 40 L C 2.464 179.340 176.870 0.010 0.000 1.083 40 L CA 0.979 55.863 54.840 0.074 0.000 0.790 40 L CB -0.408 41.707 42.059 0.093 0.000 0.942 40 L HN 0.195 nan 8.230 nan 0.000 0.452 41 K N 0.397 120.790 120.400 -0.011 0.000 2.280 41 K HA -0.175 4.145 4.320 -0.001 0.000 0.202 41 K C 1.757 178.327 176.600 -0.050 0.000 1.047 41 K CA 1.117 57.377 56.287 -0.045 0.000 0.942 41 K CB 0.120 32.604 32.500 -0.026 0.000 0.739 41 K HN 0.399 nan 8.250 nan 0.000 0.457 42 E N -0.235 119.953 120.200 -0.019 0.000 2.208 42 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 42 E C 1.689 178.280 176.600 -0.016 0.000 0.988 42 E CA 1.391 57.784 56.400 -0.012 0.000 0.828 42 E CB 0.272 29.977 29.700 0.008 0.000 0.763 42 E HN 0.252 nan 8.360 nan 0.000 0.478 43 V N -2.815 117.093 119.914 -0.011 0.000 3.612 43 V HA 0.422 4.542 4.120 -0.001 0.000 0.268 43 V C 0.856 176.832 176.094 -0.198 0.000 1.365 43 V CA -0.093 62.215 62.300 0.013 0.000 1.044 43 V CB 0.199 32.133 31.823 0.185 0.000 0.820 43 V HN 0.072 nan 8.190 nan 0.000 0.444 44 A N 0.888 123.441 122.820 -0.445 0.000 2.287 44 A HA 0.420 4.739 4.320 -0.001 0.000 0.273 44 A C 0.837 178.094 177.584 -0.545 0.000 1.091 44 A CA 0.291 51.733 52.037 -0.992 0.000 0.817 44 A CB 0.183 18.680 19.000 -0.839 0.000 1.069 44 A HN 0.341 nan 8.150 nan 0.000 0.492 45 D N 0.041 120.102 120.400 -0.565 0.000 2.323 45 D HA 0.043 4.683 4.640 -0.001 0.000 0.209 45 D C -0.022 176.129 176.300 -0.249 0.000 0.973 45 D CA 1.284 55.077 54.000 -0.345 0.000 0.874 45 D CB 0.296 40.867 40.800 -0.382 0.000 0.930 45 D HN 0.789 nan 8.370 nan 0.000 0.521 46 E N -1.103 118.952 120.200 -0.242 0.000 2.401 46 E HA 0.377 4.726 4.350 -0.001 0.000 0.283 46 E C -1.579 174.975 176.600 -0.077 0.000 1.053 46 E CA -0.740 55.591 56.400 -0.114 0.000 0.842 46 E CB 1.420 31.092 29.700 -0.047 0.000 1.222 46 E HN -0.267 nan 8.360 nan 0.000 0.429 47 V N 1.867 121.760 119.914 -0.035 0.000 2.569 47 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 47 V C -0.435 175.670 176.094 0.019 0.000 1.044 47 V CA -0.679 61.620 62.300 -0.002 0.000 0.874 47 V CB 1.606 33.421 31.823 -0.013 0.000 1.002 47 V HN 0.769 nan 8.190 nan 0.000 0.424 48 K N 3.274 123.698 120.400 0.041 0.000 2.346 48 K HA 0.953 5.273 4.320 -0.001 0.000 0.238 48 K C -1.672 174.949 176.600 0.035 0.000 1.039 48 K CA -0.940 55.368 56.287 0.035 0.000 0.861 48 K CB 2.709 35.235 32.500 0.044 0.000 1.278 48 K HN 0.265 nan 8.250 nan 0.000 0.460 49 V N 2.300 122.228 119.914 0.024 0.000 2.524 49 V HA 0.119 4.238 4.120 -0.001 0.000 0.297 49 V C -0.980 175.121 176.094 0.012 0.000 1.035 49 V CA -0.841 61.470 62.300 0.020 0.000 0.867 49 V CB 1.141 32.972 31.823 0.014 0.000 1.004 49 V HN 1.044 nan 8.190 nan 0.000 0.426 50 D N 3.639 124.047 120.400 0.013 0.000 2.447 50 D HA 0.188 4.827 4.640 -0.001 0.000 0.265 50 D C 1.167 177.462 176.300 -0.008 0.000 1.250 50 D CA -0.584 53.419 54.000 0.005 0.000 1.046 50 D CB 0.856 41.661 40.800 0.009 0.000 1.095 50 D HN 0.216 nan 8.370 nan 0.000 0.555 51 K N -1.012 119.379 120.400 -0.014 0.000 2.113 51 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 51 K C 1.724 178.303 176.600 -0.034 0.000 1.047 51 K CA 1.381 57.652 56.287 -0.027 0.000 0.928 51 K CB -0.404 32.078 32.500 -0.028 0.000 0.716 51 K HN 0.520 nan 8.250 nan 0.000 0.446 52 L N -2.037 119.170 121.223 -0.027 0.000 2.509 52 L HA 0.177 4.516 4.340 -0.001 0.000 0.222 52 L C 1.223 178.081 176.870 -0.021 0.000 1.123 52 L CA 0.613 55.434 54.840 -0.032 0.000 0.856 52 L CB 0.036 42.077 42.059 -0.029 0.000 0.985 52 L HN 0.565 nan 8.230 nan 0.000 0.456 53 G N -0.578 108.217 108.800 -0.010 0.000 2.184 53 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 53 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 53 G C 0.125 175.033 174.900 0.014 0.000 0.995 53 G CA -0.543 44.560 45.100 0.005 0.000 0.651 53 G HN 0.280 nan 8.290 nan 0.000 0.511 54 N N 0.204 118.912 118.700 0.014 0.000 2.441 54 N HA 0.321 5.060 4.740 -0.001 0.000 0.251 54 N C 0.086 175.615 175.510 0.031 0.000 1.242 54 N CA 0.403 53.467 53.050 0.024 0.000 0.898 54 N CB 1.664 40.165 38.487 0.025 0.000 1.100 54 N HN 0.121 nan 8.380 nan 0.000 0.443 55 V N 3.624 123.562 119.914 0.040 0.000 2.347 55 V HA 0.376 4.496 4.120 -0.001 0.000 0.280 55 V C 0.341 176.476 176.094 0.067 0.000 1.021 55 V CA -0.529 61.799 62.300 0.047 0.000 0.847 55 V CB 0.733 32.582 31.823 0.043 0.000 0.990 55 V HN 0.437 nan 8.190 nan 0.000 0.444 56 I N 4.835 125.453 120.570 0.080 0.000 2.390 56 I HA 0.628 4.798 4.170 -0.001 0.000 0.283 56 I C 0.364 176.565 176.117 0.139 0.000 1.016 56 I CA -0.391 60.983 61.300 0.124 0.000 1.151 56 I CB 1.573 39.651 38.000 0.130 0.000 1.293 56 I HN 0.629 nan 8.210 nan 0.000 0.458 57 A N 5.890 128.809 122.820 0.165 0.000 2.292 57 A HA 0.426 4.745 4.320 -0.001 0.000 0.319 57 A C -0.835 176.840 177.584 0.153 0.000 1.206 57 A CA -0.359 51.756 52.037 0.131 0.000 0.835 57 A CB 0.334 19.459 19.000 0.208 0.000 1.164 57 A HN 0.837 nan 8.150 nan 0.000 0.505 58 H N 2.060 121.014 119.070 -0.193 0.000 2.504 58 H HA 0.544 5.100 4.556 -0.001 0.000 0.322 58 H C -1.680 173.389 175.328 -0.433 0.000 1.055 58 H CA -0.737 55.074 56.048 -0.394 0.000 1.231 58 H CB 0.577 30.084 29.762 -0.425 0.000 1.417 58 H HN 0.518 nan 8.280 nan 0.000 0.472 59 F N 5.040 124.936 119.950 -0.091 0.000 2.307 59 F HA 0.247 4.773 4.527 -0.001 0.000 0.369 59 F C 0.245 176.011 175.800 -0.056 0.000 1.076 59 F CA -0.914 57.029 58.000 -0.096 0.000 1.149 59 F CB 0.768 39.707 39.000 -0.101 0.000 1.410 59 F HN 0.365 nan 8.300 nan 0.000 0.481 60 K N 2.021 122.276 120.400 -0.242 0.000 2.511 60 K HA 0.374 4.693 4.320 -0.001 0.000 0.280 60 K C 0.595 177.265 176.600 0.116 0.000 1.008 60 K CA 0.216 56.395 56.287 -0.180 0.000 1.050 60 K CB 0.356 32.682 32.500 -0.290 0.000 0.889 60 K HN 0.818 nan 8.250 nan 0.000 0.484 61 G N 0.120 109.018 108.800 0.163 0.000 2.749 61 G HA2 0.251 4.211 3.960 -0.001 0.000 0.300 61 G HA3 0.251 4.211 3.960 -0.001 0.000 0.300 61 G C 0.232 175.200 174.900 0.114 0.000 1.352 61 G CA -0.201 44.981 45.100 0.138 0.000 0.789 61 G HN 0.488 nan 8.290 nan 0.000 0.509 62 S N -1.686 114.068 115.700 0.090 0.000 2.438 62 S HA 0.536 5.006 4.470 -0.001 0.000 0.220 62 S C 0.932 175.588 174.600 0.092 0.000 1.045 62 S CA 1.215 59.461 58.200 0.076 0.000 0.940 62 S CB 0.161 63.387 63.200 0.044 0.000 0.863 62 S HN 1.797 nan 8.310 nan 0.000 0.539 63 S N 1.175 116.929 115.700 0.091 0.000 2.565 63 S HA 0.570 5.040 4.470 -0.001 0.000 0.274 63 S C -3.268 171.384 174.600 0.086 0.000 1.144 63 S CA -1.126 57.127 58.200 0.089 0.000 0.849 63 S CB 1.724 64.963 63.200 0.066 0.000 1.103 63 S HN 0.256 nan 8.310 nan 0.000 0.455 64 P HA 0.322 nan 4.420 nan 0.000 0.279 64 P C -1.167 176.189 177.300 0.094 0.000 1.276 64 P CA -0.660 62.504 63.100 0.107 0.000 0.801 64 P CB 0.568 32.373 31.700 0.176 0.000 1.127 65 R N 1.335 121.880 120.500 0.075 0.000 2.202 65 R HA 0.499 4.839 4.340 -0.001 0.000 0.334 65 R C -0.540 175.779 176.300 0.032 0.000 1.036 65 R CA -0.536 55.620 56.100 0.093 0.000 0.878 65 R CB -0.167 30.176 30.300 0.072 0.000 1.067 65 R HN 0.547 nan 8.270 nan 0.000 0.457 66 I N 4.874 125.486 120.570 0.070 0.000 2.603 66 I HA 0.372 4.541 4.170 -0.001 0.000 0.300 66 I C -1.003 175.150 176.117 0.061 0.000 1.017 66 I CA -1.152 60.151 61.300 0.006 0.000 1.098 66 I CB 2.026 40.011 38.000 -0.024 0.000 1.279 66 I HN 0.710 nan 8.210 nan 0.000 0.437 67 M N 7.811 127.408 119.600 -0.005 0.000 2.253 67 M HA 0.542 5.021 4.480 -0.001 0.000 0.314 67 M C -2.093 174.201 176.300 -0.009 0.000 1.019 67 M CA -0.572 54.738 55.300 0.017 0.000 0.932 67 M CB 1.609 34.183 32.600 -0.042 0.000 1.606 67 M HN 0.347 nan 8.290 nan 0.000 0.430 68 V N 3.962 123.878 119.914 0.003 0.000 2.555 68 V HA 0.949 5.069 4.120 -0.001 0.000 0.302 68 V C -0.461 175.631 176.094 -0.003 0.000 1.038 68 V CA -0.629 61.658 62.300 -0.020 0.000 0.887 68 V CB 1.494 33.285 31.823 -0.053 0.000 0.991 68 V HN 0.949 nan 8.190 nan 0.000 0.434 69 A N 3.372 126.191 122.820 -0.002 0.000 2.515 69 A HA 1.007 5.326 4.320 -0.001 0.000 0.298 69 A C -0.658 176.936 177.584 0.017 0.000 1.059 69 A CA -0.298 51.748 52.037 0.015 0.000 0.698 69 A CB 2.008 21.024 19.000 0.027 0.000 1.289 69 A HN 1.588 nan 8.150 nan 0.000 0.404 70 A N 1.495 124.325 122.820 0.018 0.000 2.381 70 A HA 0.698 5.017 4.320 -0.001 0.000 0.299 70 A C -0.493 177.103 177.584 0.019 0.000 1.049 70 A CA -0.576 51.457 52.037 -0.006 0.000 0.715 70 A CB 0.320 19.290 19.000 -0.049 0.000 1.222 70 A HN 1.677 nan 8.150 nan 0.000 0.428 71 H N 0.431 119.508 119.070 0.012 0.000 2.690 71 H HA 0.564 5.120 4.556 -0.001 0.000 0.365 71 H C 0.502 175.836 175.328 0.010 0.000 1.142 71 H CA -0.412 55.643 56.048 0.010 0.000 1.417 71 H CB 0.524 30.293 29.762 0.012 0.000 1.446 71 H HN 0.521 nan 8.280 nan 0.000 0.599 72 M N 0.710 120.375 119.600 0.107 0.000 2.414 72 M HA 0.036 4.516 4.480 -0.001 0.000 0.251 72 M C -0.240 176.086 176.300 0.044 0.000 1.116 72 M CA -0.181 55.137 55.300 0.030 0.000 1.056 72 M CB 0.349 32.957 32.600 0.014 0.000 1.388 72 M HN 0.737 nan 8.290 nan 0.000 0.487 73 D N 1.763 122.247 120.400 0.140 0.000 2.264 73 D HA 0.275 4.914 4.640 -0.001 0.000 0.249 73 D C -0.637 175.720 176.300 0.094 0.000 1.070 73 D CA -0.074 53.969 54.000 0.071 0.000 0.912 73 D CB 1.350 42.173 40.800 0.039 0.000 1.193 73 D HN 0.059 nan 8.370 nan 0.000 0.427 74 K N 0.870 121.225 120.400 -0.075 0.000 2.208 74 K HA 0.467 4.787 4.320 -0.001 0.000 0.247 74 K C 0.333 176.882 176.600 -0.084 0.000 0.953 74 K CA -1.008 55.188 56.287 -0.151 0.000 0.837 74 K CB 2.023 34.091 32.500 -0.720 0.000 1.131 74 K HN 0.527 nan 8.250 nan 0.000 0.431 75 I N -1.814 118.775 120.570 0.032 0.000 2.945 75 I HA 0.624 4.794 4.170 -0.001 0.000 0.292 75 I C 0.457 176.503 176.117 -0.118 0.000 1.093 75 I CA -0.159 61.111 61.300 -0.050 0.000 1.336 75 I CB 0.886 38.826 38.000 -0.100 0.000 1.435 75 I HN 0.700 nan 8.210 nan 0.000 0.593 76 G N 2.345 111.062 108.800 -0.138 0.000 2.510 76 G HA2 0.545 4.504 3.960 -0.001 0.000 0.277 76 G HA3 0.545 4.504 3.960 -0.001 0.000 0.277 76 G C -1.034 173.814 174.900 -0.086 0.000 1.223 76 G CA -0.023 44.980 45.100 -0.161 0.000 0.887 76 G HN 1.172 nan 8.290 nan 0.000 0.485 77 V N -2.694 117.178 119.914 -0.070 0.000 3.160 77 V HA 0.938 5.057 4.120 -0.001 0.000 0.310 77 V C -0.526 175.577 176.094 0.015 0.000 1.181 77 V CA -0.949 61.349 62.300 -0.003 0.000 1.047 77 V CB 2.025 33.914 31.823 0.110 0.000 1.068 77 V HN 1.212 nan 8.190 nan 0.000 0.441 78 M N 1.691 121.325 119.600 0.057 0.000 2.433 78 M HA 0.671 5.151 4.480 -0.001 0.000 0.290 78 M C -1.631 174.754 176.300 0.142 0.000 1.173 78 M CA -0.674 54.679 55.300 0.089 0.000 0.905 78 M CB 2.315 34.933 32.600 0.031 0.000 1.692 78 M HN 0.677 nan 8.290 nan 0.000 0.462 79 V N 4.414 124.434 119.914 0.176 0.000 2.446 79 V HA 0.027 4.146 4.120 -0.001 0.000 0.276 79 V C 0.738 176.900 176.094 0.113 0.000 1.030 79 V CA 0.294 62.680 62.300 0.143 0.000 1.033 79 V CB 0.440 32.337 31.823 0.124 0.000 0.993 79 V HN 1.002 nan 8.190 nan 0.000 0.477 80 N N 3.631 122.397 118.700 0.109 0.000 2.173 80 N HA 0.010 4.749 4.740 -0.001 0.000 0.184 80 N C 0.368 176.011 175.510 0.221 0.000 1.025 80 N CA 1.471 54.611 53.050 0.150 0.000 0.852 80 N CB 0.227 38.829 38.487 0.192 0.000 0.998 80 N HN 0.998 nan 8.380 nan 0.000 0.427 81 H N -3.255 115.869 119.070 0.089 0.000 2.932 81 H HA 0.492 5.047 4.556 -0.001 0.000 0.307 81 H C -1.456 173.932 175.328 0.100 0.000 1.391 81 H CA -1.023 55.059 56.048 0.057 0.000 1.130 81 H CB 0.734 30.491 29.762 -0.008 0.000 1.836 81 H HN -0.132 nan 8.280 nan 0.000 0.522 82 I N 1.977 122.644 120.570 0.163 0.000 2.436 82 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 82 I C -0.817 175.405 176.117 0.176 0.000 1.010 82 I CA -0.902 60.465 61.300 0.111 0.000 1.098 82 I CB 1.711 39.744 38.000 0.055 0.000 1.266 82 I HN 0.770 nan 8.210 nan 0.000 0.434 83 D N 5.187 125.710 120.400 0.205 0.000 2.423 83 D HA 0.134 4.774 4.640 -0.001 0.000 0.255 83 D C 1.032 177.404 176.300 0.119 0.000 1.174 83 D CA -0.715 53.402 54.000 0.194 0.000 1.008 83 D CB 0.725 41.698 40.800 0.288 0.000 1.101 83 D HN 0.595 nan 8.370 nan 0.000 0.516 84 K N -0.598 119.862 120.400 0.100 0.000 2.211 84 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 84 K C -0.058 176.564 176.600 0.036 0.000 1.047 84 K CA 1.212 57.534 56.287 0.058 0.000 0.935 84 K CB -0.276 32.257 32.500 0.054 0.000 0.728 84 K HN 0.321 nan 8.250 nan 0.000 0.452 85 D N 0.581 121.020 120.400 0.065 0.000 2.358 85 D HA 0.092 4.732 4.640 -0.001 0.000 0.224 85 D C 0.743 176.896 176.300 -0.244 0.000 1.123 85 D CA 0.664 54.649 54.000 -0.025 0.000 0.833 85 D CB 0.650 41.526 40.800 0.127 0.000 0.946 85 D HN 0.532 nan 8.370 nan 0.000 0.505 86 G N 0.710 109.420 108.800 -0.150 0.000 2.168 86 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.263 86 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.263 86 G C 0.116 174.831 174.900 -0.307 0.000 0.977 86 G CA 0.094 45.055 45.100 -0.232 0.000 0.659 86 G HN 0.372 nan 8.290 nan 0.000 0.533 87 Y N -0.535 119.720 120.300 -0.075 0.000 2.300 87 Y HA 0.622 5.172 4.550 -0.001 0.000 0.328 87 Y C 1.253 177.069 175.900 -0.141 0.000 1.270 87 Y CA -0.678 57.342 58.100 -0.134 0.000 1.352 87 Y CB 0.754 39.145 38.460 -0.116 0.000 1.286 87 Y HN 0.088 nan 8.280 nan 0.000 0.536 88 L N 2.625 123.807 121.223 -0.068 0.000 2.329 88 L HA 0.421 4.761 4.340 -0.001 0.000 0.279 88 L C -1.190 175.574 176.870 -0.176 0.000 1.014 88 L CA -0.906 53.870 54.840 -0.107 0.000 0.814 88 L CB 1.146 43.064 42.059 -0.234 0.000 1.257 88 L HN 0.597 nan 8.230 nan 0.000 0.424 89 H N 3.247 122.192 119.070 -0.208 0.000 2.551 89 H HA 0.509 5.065 4.556 -0.001 0.000 0.321 89 H C -0.132 175.168 175.328 -0.046 0.000 1.028 89 H CA -0.507 55.440 56.048 -0.169 0.000 1.215 89 H CB 1.121 30.619 29.762 -0.439 0.000 1.414 89 H HN 0.479 nan 8.280 nan 0.000 0.480 90 I N 0.502 121.180 120.570 0.180 0.000 3.076 90 I HA 0.790 4.960 4.170 -0.001 0.000 0.313 90 I C -0.425 175.776 176.117 0.140 0.000 1.053 90 I CA -1.419 60.000 61.300 0.198 0.000 1.048 90 I CB 1.875 40.049 38.000 0.290 0.000 1.264 90 I HN 0.340 nan 8.210 nan 0.000 0.498 91 V N -1.346 118.539 119.914 -0.049 0.000 3.078 91 V HA 0.704 4.823 4.120 -0.001 0.000 0.311 91 V C -2.872 172.924 176.094 -0.497 0.000 1.138 91 V CA -1.891 60.162 62.300 -0.412 0.000 1.007 91 V CB 1.506 33.182 31.823 -0.246 0.000 1.045 91 V HN 0.765 nan 8.190 nan 0.000 0.432 92 P HA 0.523 nan 4.420 nan 0.000 0.281 92 P C -0.836 176.336 177.300 -0.214 0.000 1.249 92 P CA -0.304 62.534 63.100 -0.436 0.000 0.810 92 P CB 1.614 33.043 31.700 -0.450 0.000 1.008 93 I N 1.650 122.153 120.570 -0.112 0.000 2.428 93 I HA 0.459 4.628 4.170 -0.001 0.000 0.279 93 I C 0.868 176.946 176.117 -0.064 0.000 1.040 93 I CA 0.104 61.362 61.300 -0.069 0.000 1.171 93 I CB 0.552 38.526 38.000 -0.044 0.000 1.312 93 I HN 0.707 nan 8.210 nan 0.000 0.470 94 G N 4.002 112.767 108.800 -0.059 0.000 2.587 94 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.212 94 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.212 94 G C 0.278 175.150 174.900 -0.047 0.000 1.327 94 G CA -0.415 44.652 45.100 -0.056 0.000 0.898 94 G HN 0.834 nan 8.290 nan 0.000 0.551 95 G N -0.314 108.433 108.800 -0.087 0.000 3.197 95 G HA2 0.532 4.492 3.960 -0.001 0.000 0.257 95 G HA3 0.532 4.492 3.960 -0.001 0.000 0.257 95 G C 0.261 175.136 174.900 -0.043 0.000 0.835 95 G CA 0.571 45.641 45.100 -0.051 0.000 2.001 95 G HN 1.271 nan 8.290 nan 0.000 0.625 96 V N 2.609 122.581 119.914 0.096 0.000 2.408 96 V HA 0.172 4.291 4.120 -0.001 0.000 0.267 96 V C 0.588 176.897 176.094 0.358 0.000 1.047 96 V CA -0.429 62.016 62.300 0.242 0.000 0.937 96 V CB 1.090 33.105 31.823 0.320 0.000 0.999 96 V HN 0.381 nan 8.190 nan 0.000 0.472 97 L N 8.927 130.311 121.223 0.269 0.000 2.325 97 L HA 0.248 4.588 4.340 -0.001 0.000 0.284 97 L C -0.844 176.055 176.870 0.048 0.000 1.089 97 L CA -1.371 53.572 54.840 0.173 0.000 0.836 97 L CB 0.891 43.036 42.059 0.144 0.000 1.184 97 L HN 0.458 nan 8.230 nan 0.000 0.444 98 P HA -0.177 nan 4.420 nan 0.000 0.222 98 P C 0.731 177.880 177.300 -0.251 0.000 1.142 98 P CA 1.103 63.924 63.100 -0.465 0.000 0.788 98 P CB 0.438 31.622 31.700 -0.861 0.000 0.767 99 E N -0.055 120.063 120.200 -0.137 0.000 2.150 99 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 99 E C 1.854 178.399 176.600 -0.093 0.000 0.985 99 E CA 1.747 58.086 56.400 -0.101 0.000 0.814 99 E CB -1.313 28.352 29.700 -0.059 0.000 0.752 99 E HN 0.398 nan 8.360 nan 0.000 0.466 100 T N -1.740 112.772 114.554 -0.070 0.000 3.252 100 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 100 T C 1.101 175.740 174.700 -0.101 0.000 1.123 100 T CA 0.150 62.186 62.100 -0.107 0.000 1.006 100 T CB -0.105 68.691 68.868 -0.120 0.000 0.992 100 T HN 0.041 nan 8.240 nan 0.000 0.547 101 L N 0.977 122.156 121.223 -0.074 0.000 2.857 101 L HA 0.373 4.713 4.340 -0.001 0.000 0.249 101 L C -0.229 176.606 176.870 -0.059 0.000 1.172 101 L CA -0.344 54.475 54.840 -0.035 0.000 0.980 101 L CB 0.777 42.812 42.059 -0.039 0.000 1.299 101 L HN 0.156 nan 8.230 nan 0.000 0.535 102 V N 1.221 121.086 119.914 -0.082 0.000 2.406 102 V HA 0.424 4.543 4.120 -0.001 0.000 0.272 102 V C 1.050 177.109 176.094 -0.057 0.000 1.043 102 V CA -0.122 62.134 62.300 -0.073 0.000 0.915 102 V CB 0.885 32.658 31.823 -0.083 0.000 0.988 102 V HN 0.416 nan 8.190 nan 0.000 0.466 103 A N 4.300 127.097 122.820 -0.039 0.000 2.846 103 A HA -0.159 4.160 4.320 -0.001 0.000 0.287 103 A C 0.315 177.884 177.584 -0.024 0.000 1.469 103 A CA 0.754 52.773 52.037 -0.028 0.000 0.757 103 A CB -1.509 17.468 19.000 -0.039 0.000 1.033 103 A HN 0.732 nan 8.150 nan 0.000 0.516 104 Q N -0.964 118.833 119.800 -0.006 0.000 2.387 104 Q HA 0.609 4.949 4.340 -0.001 0.000 0.273 104 Q C -0.022 176.018 176.000 0.067 0.000 1.089 104 Q CA -0.656 55.150 55.803 0.005 0.000 0.824 104 Q CB 1.538 30.263 28.738 -0.020 0.000 1.367 104 Q HN 0.655 nan 8.270 nan 0.000 0.443 105 R N 0.900 121.453 120.500 0.089 0.000 2.428 105 R HA 0.633 4.972 4.340 -0.001 0.000 0.294 105 R C -0.175 176.261 176.300 0.227 0.000 1.000 105 R CA -0.302 55.896 56.100 0.164 0.000 0.960 105 R CB 0.936 31.312 30.300 0.127 0.000 1.076 105 R HN 0.444 nan 8.270 nan 0.000 0.475 106 I N 1.970 122.697 120.570 0.263 0.000 2.436 106 I HA 0.331 4.501 4.170 -0.001 0.000 0.289 106 I C 0.008 176.092 176.117 -0.054 0.000 1.010 106 I CA -0.758 60.589 61.300 0.078 0.000 1.098 106 I CB 1.950 39.898 38.000 -0.088 0.000 1.266 106 I HN 0.386 nan 8.210 nan 0.000 0.434 107 R N 6.405 126.746 120.500 -0.265 0.000 2.196 107 R HA 0.439 4.779 4.340 -0.001 0.000 0.340 107 R C -1.506 174.286 176.300 -0.846 0.000 1.043 107 R CA -0.269 55.434 56.100 -0.662 0.000 0.883 107 R CB 0.423 30.421 30.300 -0.504 0.000 1.078 107 R HN 0.366 nan 8.270 nan 0.000 0.462 108 F N 3.823 123.397 119.950 -0.628 0.000 2.399 108 F HA 0.402 4.928 4.527 -0.001 0.000 0.328 108 F C -0.209 175.047 175.800 -0.907 0.000 1.084 108 F CA -0.623 57.058 58.000 -0.532 0.000 1.053 108 F CB 1.098 40.006 39.000 -0.154 0.000 1.209 108 F HN 0.351 nan 8.300 nan 0.000 0.502 109 F N 0.791 120.730 119.950 -0.018 0.000 2.359 109 F HA 0.377 4.904 4.527 -0.001 0.000 0.369 109 F C 0.422 176.152 175.800 -0.116 0.000 1.084 109 F CA -0.888 57.054 58.000 -0.096 0.000 1.096 109 F CB 0.766 39.700 39.000 -0.109 0.000 1.335 109 F HN 0.395 nan 8.300 nan 0.000 0.457 110 T N -1.947 112.531 114.554 -0.127 0.000 2.910 110 T HA 0.310 4.660 4.350 -0.001 0.000 0.279 110 T C 1.221 175.865 174.700 -0.092 0.000 0.989 110 T CA -0.681 61.299 62.100 -0.200 0.000 0.968 110 T CB 1.335 69.906 68.868 -0.494 0.000 1.135 110 T HN 0.352 nan 8.240 nan 0.000 0.562 111 E N 0.859 121.006 120.200 -0.087 0.000 2.058 111 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 111 E C 1.262 177.839 176.600 -0.038 0.000 0.997 111 E CA 1.414 57.793 56.400 -0.036 0.000 0.801 111 E CB -0.285 29.398 29.700 -0.029 0.000 0.746 111 E HN 0.665 nan 8.360 nan 0.000 0.450 112 K N 0.916 121.273 120.400 -0.071 0.000 2.968 112 K HA 0.236 4.556 4.320 -0.001 0.000 0.249 112 K C 0.500 177.064 176.600 -0.060 0.000 1.062 112 K CA 0.279 56.533 56.287 -0.054 0.000 1.215 112 K CB -0.054 32.413 32.500 -0.055 0.000 1.097 112 K HN 0.246 nan 8.250 nan 0.000 0.462 113 G N 1.359 110.131 108.800 -0.048 0.000 2.681 113 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 113 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 113 G C -0.941 173.897 174.900 -0.102 0.000 1.353 113 G CA -0.850 44.229 45.100 -0.035 0.000 0.872 113 G HN 0.411 nan 8.290 nan 0.000 0.557 114 E N 0.929 121.061 120.200 -0.113 0.000 2.324 114 E HA 0.408 4.757 4.350 -0.001 0.000 0.271 114 E C 0.519 176.964 176.600 -0.258 0.000 1.028 114 E CA 0.098 56.328 56.400 -0.283 0.000 0.890 114 E CB 0.481 30.006 29.700 -0.291 0.000 1.004 114 E HN 0.398 nan 8.360 nan 0.000 0.431 115 R N 2.858 123.168 120.500 -0.318 0.000 2.686 115 R HA 0.339 4.679 4.340 -0.001 0.000 0.283 115 R C -1.058 175.214 176.300 -0.047 0.000 0.978 115 R CA -0.846 55.184 56.100 -0.117 0.000 0.897 115 R CB 1.203 31.420 30.300 -0.138 0.000 1.192 115 R HN 0.493 nan 8.270 nan 0.000 0.457 116 Y N -0.569 119.848 120.300 0.194 0.000 2.403 116 Y HA 0.627 5.176 4.550 -0.001 0.000 0.323 116 Y C 1.121 177.204 175.900 0.305 0.000 1.226 116 Y CA -0.056 58.187 58.100 0.238 0.000 1.235 116 Y CB 2.120 40.655 38.460 0.126 0.000 1.248 116 Y HN 0.724 nan 8.280 nan 0.000 0.489 117 G N 0.021 109.130 108.800 0.514 0.000 2.718 117 G HA2 0.546 4.505 3.960 -0.001 0.000 0.295 117 G HA3 0.546 4.505 3.960 -0.001 0.000 0.295 117 G C -1.906 173.174 174.900 0.300 0.000 1.421 117 G CA -0.828 44.480 45.100 0.348 0.000 0.902 117 G HN 0.702 nan 8.290 nan 0.000 0.501 118 V N -1.354 118.670 119.914 0.184 0.000 2.769 118 V HA 0.834 4.954 4.120 -0.001 0.000 0.312 118 V C -0.479 175.680 176.094 0.108 0.000 1.061 118 V CA -1.115 61.267 62.300 0.137 0.000 0.931 118 V CB 1.751 33.626 31.823 0.086 0.000 1.010 118 V HN 0.610 nan 8.190 nan 0.000 0.433 119 V N 4.649 124.613 119.914 0.084 0.000 2.318 119 V HA 0.603 4.722 4.120 -0.001 0.000 0.271 119 V C 1.318 177.415 176.094 0.005 0.000 1.030 119 V CA 0.678 63.003 62.300 0.042 0.000 0.844 119 V CB 0.322 32.169 31.823 0.040 0.000 1.015 119 V HN 1.271 nan 8.190 nan 0.000 0.460 120 G N 3.534 112.328 108.800 -0.010 0.000 2.394 120 G HA2 0.361 4.320 3.960 -0.001 0.000 0.256 120 G HA3 0.361 4.320 3.960 -0.001 0.000 0.256 120 G C -0.271 174.604 174.900 -0.043 0.000 1.504 120 G CA 0.432 45.518 45.100 -0.024 0.000 1.051 120 G HN 1.007 nan 8.290 nan 0.000 0.550 121 V N -1.372 118.513 119.914 -0.048 0.000 2.971 121 V HA 0.316 4.436 4.120 -0.001 0.000 0.281 121 V C -0.822 175.243 176.094 -0.049 0.000 1.470 121 V CA -0.874 61.394 62.300 -0.052 0.000 0.966 121 V CB 1.679 33.474 31.823 -0.046 0.000 1.156 121 V HN 0.698 nan 8.190 nan 0.000 0.441 122 L N 8.560 129.752 121.223 -0.052 0.000 2.500 122 L HA 0.365 4.704 4.340 -0.001 0.000 0.272 122 L C -1.090 175.758 176.870 -0.035 0.000 1.149 122 L CA -0.850 53.962 54.840 -0.045 0.000 0.897 122 L CB 0.996 43.028 42.059 -0.046 0.000 1.178 122 L HN 0.707 nan 8.230 nan 0.000 0.473 138 D N 2.050 122.372 120.400 -0.129 0.000 2.477 138 D HA 0.414 5.053 4.640 -0.001 0.000 0.234 138 D C -1.112 175.098 176.300 -0.150 0.000 1.048 138 D CA -0.268 53.667 54.000 -0.108 0.000 0.959 138 D CB 2.257 43.075 40.800 0.031 0.000 1.408 138 D HN 0.232 nan 8.370 nan 0.000 0.496 139 W N 0.860 122.184 121.300 0.039 0.000 2.124 139 W HA 0.074 4.734 4.660 -0.001 0.000 0.356 139 W C 1.329 177.881 176.519 0.055 0.000 1.302 139 W CA 0.448 57.821 57.345 0.048 0.000 1.293 139 W CB 0.107 29.602 29.460 0.058 0.000 1.199 139 W HN 0.471 nan 8.180 nan 0.000 0.606 140 D N -0.111 120.480 120.400 0.319 0.000 3.059 140 D HA -0.247 4.393 4.640 -0.001 0.000 0.220 140 D C 1.056 177.430 176.300 0.122 0.000 1.169 140 D CA 1.634 55.779 54.000 0.241 0.000 0.902 140 D CB -1.217 39.748 40.800 0.275 0.000 1.116 140 D HN 0.423 nan 8.370 nan 0.000 0.417 141 Q N -0.148 119.677 119.800 0.041 0.000 2.214 141 Q HA 0.387 4.726 4.340 -0.001 0.000 0.229 141 Q C 0.292 176.249 176.000 -0.072 0.000 0.835 141 Q CA 0.201 55.991 55.803 -0.022 0.000 0.953 141 Q CB 0.587 29.299 28.738 -0.044 0.000 1.131 141 Q HN 0.447 nan 8.270 nan 0.000 0.501 142 I N 1.717 122.254 120.570 -0.056 0.000 2.347 142 I HA 0.319 4.488 4.170 -0.001 0.000 0.283 142 I C -0.961 175.108 176.117 -0.079 0.000 1.058 142 I CA -0.803 60.453 61.300 -0.074 0.000 1.202 142 I CB 1.310 39.258 38.000 -0.087 0.000 1.386 142 I HN -0.219 nan 8.210 nan 0.000 0.475 143 V N 7.069 126.886 119.914 -0.162 0.000 2.495 143 V HA 0.393 4.513 4.120 -0.001 0.000 0.298 143 V C 0.097 176.108 176.094 -0.138 0.000 1.031 143 V CA -0.771 61.354 62.300 -0.292 0.000 0.871 143 V CB 2.183 33.737 31.823 -0.447 0.000 0.988 143 V HN 0.287 nan 8.190 nan 0.000 0.432 144 V N 3.200 123.066 119.914 -0.080 0.000 2.439 144 V HA 0.388 4.507 4.120 -0.001 0.000 0.282 144 V C -0.158 175.976 176.094 0.066 0.000 1.039 144 V CA -0.439 61.876 62.300 0.025 0.000 0.913 144 V CB 1.666 33.532 31.823 0.073 0.000 0.983 144 V HN 0.862 nan 8.190 nan 0.000 0.460 145 D N 3.039 123.500 120.400 0.102 0.000 2.233 145 D HA 0.391 5.031 4.640 -0.001 0.000 0.240 145 D C 0.358 176.632 176.300 -0.044 0.000 1.074 145 D CA -0.205 53.856 54.000 0.103 0.000 0.838 145 D CB 2.163 43.065 40.800 0.170 0.000 1.124 145 D HN 0.436 nan 8.370 nan 0.000 0.475 146 V N 0.963 120.763 119.914 -0.190 0.000 3.253 146 V HA 0.475 4.595 4.120 -0.001 0.000 0.320 146 V C 1.051 177.066 176.094 -0.130 0.000 1.442 146 V CA 0.385 62.556 62.300 -0.214 0.000 1.097 146 V CB 0.269 31.724 31.823 -0.614 0.000 1.008 146 V HN 0.725 nan 8.190 nan 0.000 0.463 147 G N 0.118 108.842 108.800 -0.126 0.000 2.175 147 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.244 147 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.244 147 G C 0.392 175.220 174.900 -0.121 0.000 0.982 147 G CA 0.228 45.276 45.100 -0.088 0.000 0.641 147 G HN 1.666 nan 8.290 nan 0.000 0.527 148 A N -0.365 122.335 122.820 -0.200 0.000 2.264 148 A HA 0.864 5.183 4.320 -0.001 0.000 0.304 148 A C 1.208 178.652 177.584 -0.233 0.000 1.100 148 A CA 0.864 52.788 52.037 -0.189 0.000 0.839 148 A CB 1.084 19.960 19.000 -0.206 0.000 1.121 148 A HN 0.803 nan 8.150 nan 0.000 0.496 149 S N -0.717 114.885 115.700 -0.163 0.000 2.559 149 S HA 0.249 4.718 4.470 -0.001 0.000 0.226 149 S C 0.356 174.885 174.600 -0.119 0.000 1.030 149 S CA 0.425 58.538 58.200 -0.146 0.000 0.956 149 S CB -0.019 63.131 63.200 -0.083 0.000 0.900 149 S HN 1.194 nan 8.310 nan 0.000 0.510 150 S N 0.180 115.817 115.700 -0.106 0.000 2.596 150 S HA 0.511 4.981 4.470 -0.001 0.000 0.270 150 S C 0.159 174.724 174.600 -0.059 0.000 1.155 150 S CA -0.845 57.317 58.200 -0.063 0.000 0.827 150 S CB 1.896 65.077 63.200 -0.033 0.000 1.130 150 S HN 0.032 nan 8.310 nan 0.000 0.467 151 K N 0.749 121.135 120.400 -0.024 0.000 2.057 151 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 151 K C 1.852 178.451 176.600 -0.003 0.000 1.049 151 K CA 1.823 58.106 56.287 -0.008 0.000 0.931 151 K CB -0.359 32.154 32.500 0.023 0.000 0.714 151 K HN 0.785 nan 8.250 nan 0.000 0.440 152 E N 0.689 120.890 120.200 0.000 0.000 2.118 152 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 152 E C 1.851 178.455 176.600 0.006 0.000 0.992 152 E CA 1.416 57.820 56.400 0.007 0.000 0.804 152 E CB 0.022 29.725 29.700 0.005 0.000 0.741 152 E HN 0.431 nan 8.360 nan 0.000 0.458 153 E N -0.376 119.818 120.200 -0.011 0.000 2.107 153 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 153 E C 1.955 178.557 176.600 0.003 0.000 0.982 153 E CA 0.757 57.151 56.400 -0.010 0.000 0.809 153 E CB -0.071 29.608 29.700 -0.035 0.000 0.756 153 E HN 0.348 nan 8.360 nan 0.000 0.459 154 A N 1.296 124.101 122.820 -0.025 0.000 1.877 154 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 154 A C 1.895 179.566 177.584 0.145 0.000 1.186 154 A CA 1.743 53.767 52.037 -0.021 0.000 0.620 154 A CB -0.517 18.397 19.000 -0.143 0.000 0.822 154 A HN 0.278 nan 8.150 nan 0.000 0.443 155 E N -0.694 119.563 120.200 0.095 0.000 2.077 155 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 155 E C 2.012 178.663 176.600 0.085 0.000 0.989 155 E CA 1.202 57.666 56.400 0.106 0.000 0.800 155 E CB -0.191 29.548 29.700 0.064 0.000 0.746 155 E HN 0.804 nan 8.360 nan 0.000 0.452 156 E N 0.481 120.717 120.200 0.061 0.000 2.267 156 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 156 E C 1.689 178.320 176.600 0.052 0.000 0.998 156 E CA 0.818 57.244 56.400 0.044 0.000 0.830 156 E CB 0.042 29.761 29.700 0.031 0.000 0.751 156 E HN 0.250 nan 8.360 nan 0.000 0.491 157 M N -1.263 118.398 119.600 0.102 0.000 2.618 157 M HA 0.109 4.589 4.480 -0.001 0.000 0.240 157 M C 1.198 177.499 176.300 0.001 0.000 1.123 157 M CA 0.840 56.209 55.300 0.116 0.000 1.060 157 M CB 0.897 33.659 32.600 0.270 0.000 1.535 157 M HN 0.354 nan 8.290 nan 0.000 0.507 158 G N 0.223 109.012 108.800 -0.019 0.000 2.184 158 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 158 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 158 G C -0.088 174.669 174.900 -0.238 0.000 0.995 158 G CA -0.685 44.325 45.100 -0.150 0.000 0.651 158 G HN 0.340 nan 8.290 nan 0.000 0.511 159 F N 0.773 120.689 119.950 -0.058 0.000 2.399 159 F HA 0.825 5.351 4.527 -0.001 0.000 0.342 159 F C 0.986 176.760 175.800 -0.043 0.000 1.106 159 F CA -0.045 57.904 58.000 -0.085 0.000 1.196 159 F CB 1.142 40.050 39.000 -0.154 0.000 1.163 159 F HN 0.150 nan 8.300 nan 0.000 0.547 160 R N 0.044 120.629 120.500 0.141 0.000 2.716 160 R HA 0.522 4.862 4.340 -0.001 0.000 0.271 160 R C -1.726 174.636 176.300 0.104 0.000 1.028 160 R CA -0.919 55.242 56.100 0.102 0.000 0.883 160 R CB 1.787 32.127 30.300 0.067 0.000 1.250 160 R HN 0.362 nan 8.270 nan 0.000 0.465 161 V N 2.621 122.591 119.914 0.094 0.000 2.509 161 V HA 0.229 4.349 4.120 -0.001 0.000 0.297 161 V C 1.252 177.403 176.094 0.095 0.000 1.014 161 V CA 2.264 64.623 62.300 0.098 0.000 1.127 161 V CB 0.685 32.562 31.823 0.090 0.000 0.925 161 V HN 1.060 nan 8.190 nan 0.000 0.480 162 G N 3.729 112.590 108.800 0.102 0.000 2.201 162 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.212 162 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.212 162 G C 0.312 175.266 174.900 0.090 0.000 0.994 162 G CA -0.031 45.131 45.100 0.104 0.000 0.644 162 G HN 0.720 nan 8.290 nan 0.000 0.508 163 T N 1.711 116.329 114.554 0.107 0.000 2.916 163 T HA 0.465 4.815 4.350 -0.001 0.000 0.303 163 T C 0.783 175.580 174.700 0.161 0.000 1.025 163 T CA 0.561 62.733 62.100 0.120 0.000 1.142 163 T CB 1.796 70.746 68.868 0.137 0.000 0.947 163 T HN 1.425 nan 8.240 nan 0.000 0.544 164 V N 0.947 120.902 119.914 0.069 0.000 2.732 164 V HA 1.029 5.148 4.120 -0.001 0.000 0.310 164 V C 0.270 176.430 176.094 0.110 0.000 1.053 164 V CA -0.717 61.575 62.300 -0.013 0.000 0.957 164 V CB 1.613 33.164 31.823 -0.453 0.000 1.018 164 V HN 0.960 nan 8.190 nan 0.000 0.452 165 G N 1.811 110.538 108.800 -0.123 0.000 2.605 165 G HA2 0.755 4.715 3.960 -0.001 0.000 0.296 165 G HA3 0.755 4.715 3.960 -0.001 0.000 0.296 165 G C -1.434 173.326 174.900 -0.233 0.000 1.304 165 G CA -0.701 44.105 45.100 -0.490 0.000 0.941 165 G HN 0.850 nan 8.290 nan 0.000 0.475 166 E N -0.727 119.362 120.200 -0.185 0.000 2.416 166 E HA 0.380 4.729 4.350 -0.001 0.000 0.273 166 E C -0.875 175.816 176.600 0.152 0.000 0.935 166 E CA -0.803 55.601 56.400 0.007 0.000 0.784 166 E CB 2.461 32.233 29.700 0.121 0.000 1.301 166 E HN 0.401 nan 8.360 nan 0.000 0.454 167 F N 1.386 121.525 119.950 0.315 0.000 2.607 167 F HA 0.093 4.619 4.527 -0.001 0.000 0.374 167 F C 1.012 176.937 175.800 0.209 0.000 1.104 167 F CA -0.603 57.484 58.000 0.145 0.000 1.296 167 F CB 0.449 39.400 39.000 -0.082 0.000 1.085 167 F HN 0.412 nan 8.300 nan 0.000 0.584 168 A N 6.209 129.246 122.820 0.361 0.000 2.520 168 A HA 0.246 4.565 4.320 -0.001 0.000 0.245 168 A C -2.002 175.766 177.584 0.308 0.000 1.072 168 A CA -1.382 50.865 52.037 0.351 0.000 0.761 168 A CB -0.534 18.672 19.000 0.344 0.000 1.004 168 A HN 0.439 nan 8.150 nan 0.000 0.499 169 P HA 0.117 nan 4.420 nan 0.000 0.269 169 P C -0.712 176.717 177.300 0.215 0.000 1.217 169 P CA -0.145 63.124 63.100 0.283 0.000 0.783 169 P CB 0.483 32.344 31.700 0.269 0.000 0.898 170 N N 0.984 119.814 118.700 0.216 0.000 3.321 170 N HA 0.148 4.887 4.740 -0.001 0.000 0.217 170 N C -1.944 173.694 175.510 0.213 0.000 1.405 170 N CA -0.323 52.830 53.050 0.170 0.000 0.799 170 N CB -0.216 38.326 38.487 0.093 0.000 1.619 170 N HN 0.267 nan 8.380 nan 0.000 0.648 171 F N 1.754 121.774 119.950 0.117 0.000 2.424 171 F HA 0.439 4.965 4.527 -0.001 0.000 0.356 171 F C 0.230 176.111 175.800 0.135 0.000 1.110 171 F CA 0.261 58.351 58.000 0.150 0.000 1.161 171 F CB 0.917 40.008 39.000 0.153 0.000 1.115 171 F HN 0.112 nan 8.300 nan 0.000 0.507 172 T N 6.756 121.222 114.554 -0.145 0.000 2.912 172 T HA 0.247 4.597 4.350 -0.001 0.000 0.326 172 T C -0.285 174.386 174.700 -0.049 0.000 1.080 172 T CA -0.595 61.486 62.100 -0.031 0.000 1.000 172 T CB 0.409 69.259 68.868 -0.029 0.000 1.008 172 T HN 0.561 nan 8.240 nan 0.000 0.473 173 R N 3.897 124.459 120.500 0.105 0.000 2.248 173 R HA 0.310 4.650 4.340 -0.001 0.000 0.337 173 R C 0.682 177.022 176.300 0.065 0.000 1.085 173 R CA -0.223 55.957 56.100 0.133 0.000 0.934 173 R CB -0.078 30.276 30.300 0.090 0.000 1.034 173 R HN 0.638 nan 8.270 nan 0.000 0.465 174 L N 3.404 124.679 121.223 0.086 0.000 2.209 174 L HA 0.105 4.444 4.340 -0.001 0.000 0.207 174 L C 0.284 177.172 176.870 0.030 0.000 1.094 174 L CA 0.439 55.309 54.840 0.049 0.000 0.790 174 L CB -0.321 41.770 42.059 0.054 0.000 0.932 174 L HN 0.775 nan 8.230 nan 0.000 0.447 175 N N -3.580 115.142 118.700 0.037 0.000 3.427 175 N HA -0.054 4.685 4.740 -0.001 0.000 0.313 175 N C 0.332 175.805 175.510 -0.062 0.000 1.491 175 N CA -0.511 52.525 53.050 -0.022 0.000 0.870 175 N CB 0.268 38.748 38.487 -0.012 0.000 1.763 175 N HN -0.112 nan 8.380 nan 0.000 0.502 176 E N -1.171 118.929 120.200 -0.166 0.000 2.149 176 E HA -0.363 3.987 4.350 -0.001 0.000 0.215 176 E C 0.509 177.023 176.600 -0.144 0.000 1.055 176 E CA 2.452 58.666 56.400 -0.310 0.000 0.870 176 E CB -0.171 29.149 29.700 -0.633 0.000 0.764 176 E HN 0.541 nan 8.360 nan 0.000 0.463 177 H N -1.464 117.727 119.070 0.201 0.000 2.373 177 H HA 0.249 4.804 4.556 -0.001 0.000 0.290 177 H C 0.550 176.138 175.328 0.434 0.000 0.989 177 H CA 0.247 56.473 56.048 0.296 0.000 1.250 177 H CB 0.193 30.069 29.762 0.190 0.000 1.477 177 H HN -0.017 nan 8.280 nan 0.000 0.551 178 R N 1.226 121.984 120.500 0.429 0.000 2.459 178 R HA 0.386 4.726 4.340 -0.001 0.000 0.281 178 R C -0.796 175.759 176.300 0.426 0.000 1.050 178 R CA -0.330 55.982 56.100 0.353 0.000 1.055 178 R CB 0.884 31.274 30.300 0.150 0.000 1.045 178 R HN 0.030 nan 8.270 nan 0.000 0.495 179 F N -1.343 118.657 119.950 0.083 0.000 2.631 179 F HA 0.782 5.309 4.527 -0.001 0.000 0.308 179 F C -1.425 174.292 175.800 -0.138 0.000 1.097 179 F CA -1.543 56.432 58.000 -0.042 0.000 0.952 179 F CB 1.355 40.353 39.000 -0.005 0.000 1.307 179 F HN 0.553 nan 8.300 nan 0.000 0.450 180 A N 1.229 123.926 122.820 -0.205 0.000 2.401 180 A HA 0.913 5.232 4.320 -0.001 0.000 0.310 180 A C -0.671 176.787 177.584 -0.209 0.000 1.075 180 A CA -0.386 51.520 52.037 -0.218 0.000 0.746 180 A CB 1.742 20.685 19.000 -0.095 0.000 1.277 180 A HN 1.440 nan 8.150 nan 0.000 0.425 181 T N 0.981 115.464 114.554 -0.118 0.000 2.831 181 T HA 0.567 4.916 4.350 -0.001 0.000 0.333 181 T C -3.296 171.430 174.700 0.044 0.000 1.684 181 T CA -0.787 61.307 62.100 -0.011 0.000 1.049 181 T CB 1.515 70.422 68.868 0.064 0.000 1.518 181 T HN 0.290 nan 8.240 nan 0.000 0.491 182 P HA 0.331 nan 4.420 nan 0.000 0.268 182 P C -0.614 176.797 177.300 0.186 0.000 1.204 182 P CA 0.711 63.817 63.100 0.010 0.000 0.768 182 P CB -0.299 31.420 31.700 0.031 0.000 0.842 183 Y N -0.638 119.808 120.300 0.243 0.000 4.716 183 Y HA -0.227 4.323 4.550 -0.001 0.000 0.245 183 Y C 1.403 177.388 175.900 0.143 0.000 1.061 183 Y CA -0.455 57.761 58.100 0.193 0.000 2.094 183 Y CB -2.358 36.204 38.460 0.170 0.000 1.598 183 Y HN 0.304 nan 8.280 nan 0.000 0.687 184 L N 0.086 121.448 121.223 0.230 0.000 2.137 184 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 184 L C 1.382 178.323 176.870 0.117 0.000 1.085 184 L CA 1.747 56.678 54.840 0.152 0.000 0.760 184 L CB -0.244 41.847 42.059 0.053 0.000 0.893 184 L HN 0.282 nan 8.230 nan 0.000 0.434 185 D N 0.207 120.698 120.400 0.152 0.000 2.343 185 D HA -0.008 4.631 4.640 -0.001 0.000 0.255 185 D C -0.063 176.352 176.300 0.190 0.000 1.187 185 D CA 0.024 54.118 54.000 0.157 0.000 0.875 185 D CB 1.173 42.113 40.800 0.234 0.000 1.136 185 D HN -0.035 nan 8.370 nan 0.000 0.469 186 D N 2.714 123.077 120.400 -0.061 0.000 2.587 186 D HA 0.068 4.707 4.640 -0.001 0.000 0.233 186 D C 1.023 177.220 176.300 -0.171 0.000 1.213 186 D CA -0.184 53.653 54.000 -0.271 0.000 0.827 186 D CB 0.176 40.394 40.800 -0.970 0.000 1.006 186 D HN 0.177 nan 8.370 nan 0.000 0.490 187 R N 0.083 120.570 120.500 -0.022 0.000 2.189 187 R HA -0.012 4.327 4.340 -0.001 0.000 0.218 187 R C 1.657 178.009 176.300 0.086 0.000 1.074 187 R CA 0.262 56.380 56.100 0.030 0.000 0.991 187 R CB -0.352 30.000 30.300 0.087 0.000 0.883 187 R HN 0.321 nan 8.270 nan 0.000 0.457 188 I N 0.107 120.737 120.570 0.099 0.000 2.439 188 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 188 I C 1.805 177.999 176.117 0.127 0.000 1.139 188 I CA 1.006 62.394 61.300 0.147 0.000 1.438 188 I CB -0.155 37.934 38.000 0.148 0.000 1.085 188 I HN 0.036 nan 8.210 nan 0.000 0.427 189 C N -0.640 118.681 119.300 0.036 0.000 2.475 189 C HA 0.015 4.475 4.460 -0.001 0.000 0.279 189 C C 2.608 177.586 174.990 -0.020 0.000 1.322 189 C CA 0.218 59.234 59.018 -0.005 0.000 1.734 189 C CB -0.959 26.754 27.740 -0.045 0.000 2.005 189 C HN 0.556 nan 8.230 nan 0.000 0.495 190 L N 0.673 121.881 121.223 -0.025 0.000 1.990 190 L HA -0.206 4.133 4.340 -0.001 0.000 0.213 190 L C 2.346 179.222 176.870 0.011 0.000 1.072 190 L CA 2.241 57.071 54.840 -0.017 0.000 0.755 190 L CB -1.243 40.807 42.059 -0.017 0.000 0.889 190 L HN 0.525 nan 8.230 nan 0.000 0.432 191 Y N 0.018 120.293 120.300 -0.041 0.000 2.224 191 Y HA -0.210 4.340 4.550 -0.001 0.000 0.289 191 Y C 2.256 178.124 175.900 -0.054 0.000 1.146 191 Y CA 1.810 59.884 58.100 -0.043 0.000 1.182 191 Y CB -0.583 37.850 38.460 -0.045 0.000 0.983 191 Y HN 0.251 nan 8.280 nan 0.000 0.524 192 A N 0.631 123.336 122.820 -0.191 0.000 1.898 192 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 192 A C 2.476 179.908 177.584 -0.254 0.000 1.181 192 A CA 1.692 53.572 52.037 -0.261 0.000 0.620 192 A CB -0.855 18.101 19.000 -0.073 0.000 0.819 192 A HN 0.660 nan 8.150 nan 0.000 0.442 193 M N -0.428 119.069 119.600 -0.172 0.000 2.067 193 M HA -0.112 4.367 4.480 -0.001 0.000 0.260 193 M C 2.008 178.199 176.300 -0.182 0.000 1.069 193 M CA 1.871 57.079 55.300 -0.152 0.000 1.117 193 M CB -0.325 32.215 32.600 -0.100 0.000 1.334 193 M HN 0.420 nan 8.290 nan 0.000 0.407 194 I N 0.172 120.637 120.570 -0.175 0.000 2.194 194 I HA -0.314 3.855 4.170 -0.001 0.000 0.246 194 I C 2.302 178.296 176.117 -0.205 0.000 1.093 194 I CA 1.524 62.735 61.300 -0.150 0.000 1.355 194 I CB -0.447 37.486 38.000 -0.111 0.000 1.046 194 I HN 0.382 nan 8.210 nan 0.000 0.413 195 E N 1.023 121.009 120.200 -0.356 0.000 2.047 195 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 195 E C 2.159 178.628 176.600 -0.219 0.000 0.987 195 E CA 1.545 57.742 56.400 -0.338 0.000 0.799 195 E CB -0.204 29.164 29.700 -0.553 0.000 0.752 195 E HN 0.426 nan 8.360 nan 0.000 0.449 196 A N 0.525 123.211 122.820 -0.223 0.000 1.933 196 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 196 A C 2.357 179.823 177.584 -0.197 0.000 1.175 196 A CA 1.974 53.899 52.037 -0.187 0.000 0.628 196 A CB -0.825 18.063 19.000 -0.187 0.000 0.814 196 A HN 0.347 nan 8.150 nan 0.000 0.444 197 A N -0.394 122.292 122.820 -0.223 0.000 1.968 197 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 197 A C 2.201 179.726 177.584 -0.099 0.000 1.169 197 A CA 1.277 53.141 52.037 -0.288 0.000 0.638 197 A CB -0.359 18.468 19.000 -0.289 0.000 0.812 197 A HN 0.537 nan 8.150 nan 0.000 0.446 198 R N -0.479 119.990 120.500 -0.051 0.000 2.148 198 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 198 R C 1.603 177.905 176.300 0.003 0.000 1.088 198 R CA 1.414 57.520 56.100 0.010 0.000 0.985 198 R CB -0.124 30.168 30.300 -0.015 0.000 0.880 198 R HN 0.660 nan 8.270 nan 0.000 0.451 199 Q N 0.349 120.126 119.800 -0.039 0.000 2.319 199 Q HA 0.102 4.442 4.340 -0.001 0.000 0.202 199 Q C -0.331 175.654 176.000 -0.024 0.000 0.896 199 Q CA -0.373 55.414 55.803 -0.027 0.000 0.942 199 Q CB 0.426 29.137 28.738 -0.044 0.000 1.083 199 Q HN 0.072 nan 8.270 nan 0.000 0.510 200 L N 1.305 122.503 121.223 -0.041 0.000 2.499 200 L HA 0.134 4.473 4.340 -0.001 0.000 0.273 200 L C 0.648 177.550 176.870 0.054 0.000 1.195 200 L CA 0.738 55.556 54.840 -0.037 0.000 0.882 200 L CB 0.493 42.470 42.059 -0.137 0.000 1.133 200 L HN 0.086 nan 8.230 nan 0.000 0.483 201 G N 3.139 111.980 108.800 0.068 0.000 3.075 201 G HA2 0.168 4.128 3.960 -0.001 0.000 0.156 201 G HA3 0.168 4.128 3.960 -0.001 0.000 0.156 201 G C -0.718 174.264 174.900 0.136 0.000 1.403 201 G CA -0.501 44.653 45.100 0.090 0.000 1.033 201 G HN 0.599 nan 8.290 nan 0.000 0.589 202 D N 0.678 121.132 120.400 0.090 0.000 2.382 202 D HA 0.465 5.104 4.640 -0.001 0.000 0.245 202 D C -0.300 176.073 176.300 0.121 0.000 1.120 202 D CA 0.684 54.713 54.000 0.048 0.000 0.890 202 D CB 0.941 41.756 40.800 0.025 0.000 1.201 202 D HN 0.588 nan 8.370 nan 0.000 0.433 203 H N -2.299 116.793 119.070 0.037 0.000 3.137 203 H HA 0.270 4.826 4.556 -0.001 0.000 0.336 203 H C -0.195 175.157 175.328 0.041 0.000 1.055 203 H CA -0.784 55.288 56.048 0.040 0.000 1.349 203 H CB 0.595 30.375 29.762 0.030 0.000 1.939 203 H HN 0.329 nan 8.280 nan 0.000 0.487 204 E N 2.797 123.069 120.200 0.119 0.000 2.478 204 E HA 0.310 4.659 4.350 -0.001 0.000 0.194 204 E C 0.311 177.006 176.600 0.159 0.000 1.045 204 E CA -0.027 56.418 56.400 0.075 0.000 0.868 204 E CB 0.496 30.226 29.700 0.050 0.000 0.885 204 E HN 0.594 nan 8.360 nan 0.000 0.505 205 A N 1.581 124.554 122.820 0.255 0.000 2.371 205 A HA 0.154 4.474 4.320 -0.001 0.000 0.257 205 A C -0.527 177.223 177.584 0.277 0.000 1.089 205 A CA -0.429 51.731 52.037 0.204 0.000 0.794 205 A CB 0.624 19.698 19.000 0.122 0.000 1.029 205 A HN 0.170 nan 8.150 nan 0.000 0.488 206 D N 1.700 122.228 120.400 0.213 0.000 2.365 206 D HA 0.421 5.060 4.640 -0.001 0.000 0.237 206 D C -0.468 175.960 176.300 0.213 0.000 1.190 206 D CA 0.212 54.367 54.000 0.258 0.000 0.867 206 D CB -0.008 40.959 40.800 0.277 0.000 1.050 206 D HN 0.349 nan 8.370 nan 0.000 0.491 207 I N 3.741 124.393 120.570 0.138 0.000 2.412 207 I HA 0.267 4.436 4.170 -0.001 0.000 0.296 207 I C -0.733 175.387 176.117 0.005 0.000 0.987 207 I CA -0.966 60.365 61.300 0.052 0.000 1.180 207 I CB 1.171 39.067 38.000 -0.174 0.000 1.340 207 I HN 0.286 nan 8.210 nan 0.000 0.455 208 Y N 6.016 126.362 120.300 0.076 0.000 2.326 208 Y HA 0.441 4.991 4.550 -0.001 0.000 0.329 208 Y C -0.290 175.641 175.900 0.050 0.000 0.973 208 Y CA -0.844 57.308 58.100 0.086 0.000 1.162 208 Y CB 1.355 39.798 38.460 -0.029 0.000 1.147 208 Y HN 0.260 nan 8.280 nan 0.000 0.456 209 I N 5.209 125.906 120.570 0.211 0.000 2.312 209 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 209 I C -0.387 175.808 176.117 0.129 0.000 1.008 209 I CA -0.856 60.506 61.300 0.103 0.000 1.226 209 I CB 1.009 39.046 38.000 0.062 0.000 1.371 209 I HN 0.245 nan 8.210 nan 0.000 0.468 210 V N 5.327 125.290 119.914 0.082 0.000 2.495 210 V HA 0.624 4.744 4.120 -0.001 0.000 0.298 210 V C 0.589 176.713 176.094 0.050 0.000 1.031 210 V CA -0.729 61.615 62.300 0.074 0.000 0.871 210 V CB 1.901 33.762 31.823 0.063 0.000 0.988 210 V HN 0.879 nan 8.190 nan 0.000 0.432 211 G N 2.831 111.661 108.800 0.050 0.000 2.504 211 G HA2 0.492 4.452 3.960 -0.001 0.000 0.326 211 G HA3 0.492 4.452 3.960 -0.001 0.000 0.326 211 G C 0.203 175.131 174.900 0.047 0.000 1.073 211 G CA -0.162 44.962 45.100 0.040 0.000 1.030 211 G HN 0.825 nan 8.290 nan 0.000 0.448 212 S N 0.591 116.328 115.700 0.061 0.000 2.617 212 S HA 0.696 5.166 4.470 -0.001 0.000 0.269 212 S C 0.456 175.096 174.600 0.067 0.000 1.292 212 S CA -0.351 57.886 58.200 0.061 0.000 1.010 212 S CB 1.744 64.982 63.200 0.065 0.000 0.944 212 S HN 1.242 nan 8.310 nan 0.000 0.536 213 V N -1.058 118.879 119.914 0.037 0.000 3.019 213 V HA 0.583 4.703 4.120 -0.001 0.000 0.317 213 V C 0.027 176.120 176.094 -0.001 0.000 1.094 213 V CA -1.184 61.129 62.300 0.022 0.000 1.000 213 V CB 0.511 32.336 31.823 0.003 0.000 1.060 213 V HN 1.012 nan 8.190 nan 0.000 0.443 214 Q N -0.245 119.546 119.800 -0.016 0.000 2.434 214 Q HA -0.243 4.096 4.340 -0.001 0.000 0.299 214 Q C 1.156 177.115 176.000 -0.068 0.000 1.286 214 Q CA 1.127 56.907 55.803 -0.039 0.000 0.872 214 Q CB -0.876 27.839 28.738 -0.038 0.000 1.193 214 Q HN 0.955 nan 8.270 nan 0.000 0.466 215 E N 0.946 121.074 120.200 -0.119 0.000 2.112 215 E HA -0.155 4.195 4.350 -0.001 0.000 0.190 215 E C 1.033 177.497 176.600 -0.226 0.000 0.979 215 E CA 0.794 57.067 56.400 -0.212 0.000 0.814 215 E CB 0.324 29.769 29.700 -0.424 0.000 0.762 215 E HN 0.418 nan 8.360 nan 0.000 0.460 216 E N 0.471 120.538 120.200 -0.222 0.000 2.409 216 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 216 E C 1.497 178.056 176.600 -0.069 0.000 1.024 216 E CA 0.844 57.166 56.400 -0.129 0.000 0.861 216 E CB 0.310 29.961 29.700 -0.081 0.000 0.788 216 E HN 0.265 nan 8.360 nan 0.000 0.521 217 V N -4.241 115.635 119.914 -0.064 0.000 2.915 217 V HA 0.684 4.803 4.120 -0.001 0.000 0.364 217 V C 0.770 176.843 176.094 -0.035 0.000 1.354 217 V CA 0.101 62.377 62.300 -0.040 0.000 1.213 217 V CB 0.427 32.232 31.823 -0.031 0.000 1.268 217 V HN 0.101 nan 8.190 nan 0.000 0.557 218 G N 0.496 109.272 108.800 -0.039 0.000 2.200 218 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.145 218 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.145 218 G C 0.239 175.119 174.900 -0.033 0.000 1.021 218 G CA -0.230 44.852 45.100 -0.030 0.000 0.720 218 G HN 0.982 nan 8.290 nan 0.000 0.494 219 L N -0.635 120.560 121.223 -0.047 0.000 3.976 219 L HA -0.335 4.004 4.340 -0.001 0.000 0.418 219 L C 2.397 179.250 176.870 -0.028 0.000 1.177 219 L CA 1.523 56.338 54.840 -0.041 0.000 0.968 219 L CB -1.391 40.652 42.059 -0.027 0.000 1.933 219 L HN 0.679 nan 8.230 nan 0.000 0.976 220 R N -0.308 120.172 120.500 -0.032 0.000 2.189 220 R HA -0.012 4.328 4.340 -0.001 0.000 0.223 220 R C 2.059 178.346 176.300 -0.023 0.000 1.092 220 R CA 1.138 57.221 56.100 -0.029 0.000 0.989 220 R CB -0.393 29.887 30.300 -0.034 0.000 0.876 220 R HN 0.439 nan 8.270 nan 0.000 0.457 221 G N 1.427 110.217 108.800 -0.017 0.000 2.395 221 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.214 221 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.214 221 G C 1.658 176.560 174.900 0.004 0.000 1.177 221 G CA 0.474 45.570 45.100 -0.006 0.000 0.794 221 G HN 0.381 nan 8.290 nan 0.000 0.532 222 A N 0.715 123.539 122.820 0.006 0.000 1.972 222 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 222 A C 2.279 179.867 177.584 0.008 0.000 1.169 222 A CA 1.805 53.848 52.037 0.010 0.000 0.635 222 A CB -0.418 18.589 19.000 0.011 0.000 0.810 222 A HN 0.372 nan 8.150 nan 0.000 0.446 223 R N -0.330 120.173 120.500 0.004 0.000 2.073 223 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 223 R C 1.875 178.194 176.300 0.031 0.000 1.134 223 R CA 1.941 58.048 56.100 0.012 0.000 0.952 223 R CB -0.480 29.817 30.300 -0.005 0.000 0.850 223 R HN 0.265 nan 8.270 nan 0.000 0.433 224 V N 1.170 121.091 119.914 0.011 0.000 2.343 224 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 224 V C 2.503 178.630 176.094 0.055 0.000 1.051 224 V CA 1.926 64.238 62.300 0.019 0.000 1.036 224 V CB -0.576 31.241 31.823 -0.010 0.000 0.654 224 V HN 0.588 nan 8.190 nan 0.000 0.451 225 A N 0.518 123.355 122.820 0.027 0.000 1.930 225 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 225 A C 2.488 180.062 177.584 -0.016 0.000 1.175 225 A CA 1.986 54.029 52.037 0.010 0.000 0.627 225 A CB -0.643 18.361 19.000 0.007 0.000 0.815 225 A HN 0.675 nan 8.150 nan 0.000 0.443 226 S N -1.891 113.806 115.700 -0.005 0.000 2.453 226 S HA -0.160 4.310 4.470 -0.001 0.000 0.231 226 S C 1.830 176.403 174.600 -0.045 0.000 1.005 226 S CA 1.182 59.355 58.200 -0.044 0.000 0.949 226 S CB -0.690 62.493 63.200 -0.028 0.000 0.774 226 S HN 0.617 nan 8.310 nan 0.000 0.510 227 Y N 2.354 122.605 120.300 -0.081 0.000 2.220 227 Y HA 0.213 4.763 4.550 -0.001 0.000 0.291 227 Y C 2.579 178.425 175.900 -0.090 0.000 1.129 227 Y CA 0.770 58.825 58.100 -0.075 0.000 1.161 227 Y CB -0.734 37.693 38.460 -0.055 0.000 0.997 227 Y HN 0.319 nan 8.280 nan 0.000 0.522 228 A N 0.254 123.093 122.820 0.033 0.000 1.898 228 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 228 A C 2.205 179.673 177.584 -0.194 0.000 1.181 228 A CA 1.866 53.877 52.037 -0.043 0.000 0.620 228 A CB -0.983 18.020 19.000 0.006 0.000 0.819 228 A HN 0.538 nan 8.150 nan 0.000 0.442 229 I N -1.178 119.239 120.570 -0.255 0.000 2.353 229 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 229 I C 0.856 176.729 176.117 -0.407 0.000 1.119 229 I CA 0.888 61.909 61.300 -0.464 0.000 1.417 229 I CB -0.404 37.267 38.000 -0.548 0.000 1.078 229 I HN 0.503 nan 8.210 nan 0.000 0.421 230 N N 0.782 119.296 118.700 -0.309 0.000 2.671 230 N HA -0.121 4.619 4.740 -0.001 0.000 0.261 230 N C -2.257 173.116 175.510 -0.228 0.000 1.053 230 N CA 0.027 52.915 53.050 -0.270 0.000 0.732 230 N CB -0.574 37.741 38.487 -0.287 0.000 0.887 230 N HN 0.230 nan 8.380 nan 0.000 0.546 231 P HA 0.130 nan 4.420 nan 0.000 0.276 231 P C 0.226 177.443 177.300 -0.138 0.000 1.261 231 P CA -0.169 62.829 63.100 -0.170 0.000 0.800 231 P CB 1.101 32.705 31.700 -0.160 0.000 1.066 232 E N -0.035 120.088 120.200 -0.128 0.000 2.251 232 E HA 0.096 4.446 4.350 -0.001 0.000 0.194 232 E C -0.280 176.152 176.600 -0.281 0.000 0.964 232 E CA 0.333 56.646 56.400 -0.145 0.000 0.868 232 E CB 0.432 30.088 29.700 -0.073 0.000 0.828 232 E HN 0.156 nan 8.360 nan 0.000 0.481 233 V N 0.421 120.156 119.914 -0.297 0.000 2.680 233 V HA 0.697 4.816 4.120 -0.001 0.000 0.309 233 V C 0.010 175.976 176.094 -0.212 0.000 1.052 233 V CA -0.441 61.625 62.300 -0.390 0.000 0.908 233 V CB 1.756 33.290 31.823 -0.481 0.000 1.001 233 V HN 0.242 nan 8.190 nan 0.000 0.431 234 G N 3.562 112.254 108.800 -0.181 0.000 2.719 234 G HA2 0.762 4.722 3.960 -0.001 0.000 0.298 234 G HA3 0.762 4.722 3.960 -0.001 0.000 0.298 234 G C -1.443 173.410 174.900 -0.077 0.000 1.433 234 G CA -0.416 44.620 45.100 -0.106 0.000 1.034 234 G HN 0.570 nan 8.290 nan 0.000 0.517 235 I N 1.747 122.285 120.570 -0.052 0.000 2.447 235 I HA 0.515 4.684 4.170 -0.001 0.000 0.287 235 I C 0.304 176.407 176.117 -0.022 0.000 1.023 235 I CA -0.949 60.331 61.300 -0.034 0.000 1.083 235 I CB 2.202 40.185 38.000 -0.029 0.000 1.245 235 I HN 0.584 nan 8.210 nan 0.000 0.434 236 A N 7.872 130.684 122.820 -0.012 0.000 2.274 236 A HA 0.730 5.049 4.320 -0.001 0.000 0.309 236 A C -0.319 177.264 177.584 -0.001 0.000 1.226 236 A CA -0.450 51.588 52.037 0.002 0.000 0.853 236 A CB 0.485 19.493 19.000 0.013 0.000 1.146 236 A HN 0.756 nan 8.150 nan 0.000 0.518 237 M N 3.214 122.811 119.600 -0.004 0.000 2.055 237 M HA 0.271 4.750 4.480 -0.001 0.000 0.347 237 M C -0.728 175.567 176.300 -0.009 0.000 1.123 237 M CA -0.101 55.189 55.300 -0.017 0.000 1.035 237 M CB 0.753 33.332 32.600 -0.035 0.000 1.484 237 M HN 0.769 nan 8.290 nan 0.000 0.428 238 D N 1.575 121.972 120.400 -0.006 0.000 2.714 238 D HA 0.653 5.292 4.640 -0.001 0.000 0.278 238 D C -1.127 175.152 176.300 -0.035 0.000 1.102 238 D CA -0.349 53.652 54.000 0.002 0.000 1.108 238 D CB 2.599 43.422 40.800 0.038 0.000 1.444 238 D HN 0.352 nan 8.370 nan 0.000 0.568 239 V N -1.740 118.142 119.914 -0.052 0.000 2.966 239 V HA 0.859 4.978 4.120 -0.001 0.000 0.317 239 V C 0.026 176.004 176.094 -0.192 0.000 1.070 239 V CA -0.285 61.952 62.300 -0.105 0.000 1.008 239 V CB 1.476 33.236 31.823 -0.104 0.000 1.070 239 V HN 0.560 nan 8.190 nan 0.000 0.457 240 T N 0.826 115.239 114.554 -0.234 0.000 2.883 240 T HA 0.654 5.004 4.350 -0.001 0.000 0.301 240 T C -0.981 173.513 174.700 -0.345 0.000 1.158 240 T CA -0.470 61.430 62.100 -0.333 0.000 1.007 240 T CB 1.083 69.867 68.868 -0.139 0.000 1.186 240 T HN 0.510 nan 8.240 nan 0.000 0.499 241 F N 2.065 121.979 119.950 -0.061 0.000 2.563 241 F HA 0.520 5.046 4.527 -0.001 0.000 0.363 241 F C 1.044 176.794 175.800 -0.084 0.000 1.123 241 F CA -0.234 57.718 58.000 -0.080 0.000 1.307 241 F CB 0.281 39.244 39.000 -0.063 0.000 1.115 241 F HN 0.612 nan 8.300 nan 0.000 0.592 242 A N 3.245 126.101 122.820 0.060 0.000 2.380 242 A HA 0.496 4.815 4.320 -0.001 0.000 0.315 242 A C -0.331 177.237 177.584 -0.026 0.000 1.101 242 A CA -1.131 50.897 52.037 -0.015 0.000 0.771 242 A CB 0.967 19.913 19.000 -0.089 0.000 1.287 242 A HN 0.737 nan 8.150 nan 0.000 0.436 243 K N 0.790 121.173 120.400 -0.028 0.000 2.524 243 K HA 0.126 4.445 4.320 -0.001 0.000 0.279 243 K C 0.080 176.640 176.600 -0.067 0.000 0.993 243 K CA 0.924 57.190 56.287 -0.034 0.000 1.030 243 K CB 0.091 32.575 32.500 -0.028 0.000 0.891 243 K HN 0.874 nan 8.250 nan 0.000 0.488 244 Q N 2.343 122.109 119.800 -0.057 0.000 2.685 244 Q HA 0.471 4.810 4.340 -0.001 0.000 0.301 244 Q C -2.879 173.095 176.000 -0.042 0.000 0.924 244 Q CA -2.063 53.703 55.803 -0.063 0.000 0.755 244 Q CB 1.110 29.789 28.738 -0.099 0.000 1.470 244 Q HN 0.285 nan 8.270 nan 0.000 0.434 245 P HA -0.012 nan 4.420 nan 0.000 0.266 245 P C -1.171 176.006 177.300 -0.206 0.000 1.193 245 P CA 0.734 63.688 63.100 -0.243 0.000 0.770 245 P CB -0.041 31.439 31.700 -0.366 0.000 0.836 246 H N -0.565 118.518 119.070 0.022 0.000 2.731 246 H HA -0.200 4.356 4.556 -0.001 0.000 0.305 246 H C 0.758 176.085 175.328 -0.002 0.000 1.132 246 H CA 0.717 56.770 56.048 0.008 0.000 1.148 246 H CB -1.489 28.277 29.762 0.007 0.000 1.379 246 H HN 0.569 nan 8.280 nan 0.000 0.398 247 D N 0.955 121.389 120.400 0.057 0.000 2.340 247 D HA -0.052 4.588 4.640 -0.001 0.000 0.220 247 D C 0.790 177.093 176.300 0.003 0.000 1.039 247 D CA 0.173 54.181 54.000 0.013 0.000 0.866 247 D CB 0.206 40.998 40.800 -0.013 0.000 0.913 247 D HN 0.287 nan 8.370 nan 0.000 0.523 248 K N -0.248 120.167 120.400 0.025 0.000 3.048 248 K HA -0.197 4.122 4.320 -0.001 0.000 0.274 248 K C 1.233 177.834 176.600 0.000 0.000 1.098 248 K CA 0.944 57.240 56.287 0.015 0.000 0.807 248 K CB -2.379 30.125 32.500 0.007 0.000 1.217 248 K HN 0.592 nan 8.250 nan 0.000 0.477 249 G N -0.103 108.695 108.800 -0.004 0.000 2.162 249 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.260 249 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.260 249 G C 0.809 175.702 174.900 -0.012 0.000 0.976 249 G CA 0.981 46.077 45.100 -0.007 0.000 0.655 249 G HN 0.476 nan 8.290 nan 0.000 0.533 250 K N -0.512 119.875 120.400 -0.021 0.000 2.418 250 K HA 0.293 4.613 4.320 -0.001 0.000 0.195 250 K C 0.952 177.536 176.600 -0.028 0.000 1.035 250 K CA 0.355 56.625 56.287 -0.028 0.000 1.003 250 K CB 0.396 32.868 32.500 -0.046 0.000 0.793 250 K HN 0.496 nan 8.250 nan 0.000 0.494 251 I N 1.478 122.035 120.570 -0.023 0.000 2.304 251 I HA -0.011 4.159 4.170 -0.001 0.000 0.291 251 I C 1.268 177.390 176.117 0.009 0.000 1.018 251 I CA -0.427 60.871 61.300 -0.003 0.000 1.260 251 I CB 1.637 39.637 38.000 0.000 0.000 1.390 251 I HN -0.186 nan 8.210 nan 0.000 0.475 252 V N 7.220 127.145 119.914 0.019 0.000 2.255 252 V HA -0.047 4.072 4.120 -0.001 0.000 0.243 252 V C -1.518 174.582 176.094 0.011 0.000 1.038 252 V CA 1.010 63.319 62.300 0.014 0.000 1.008 252 V CB -1.462 30.371 31.823 0.017 0.000 0.645 252 V HN 0.626 nan 8.190 nan 0.000 0.449 253 P HA 0.150 nan 4.420 nan 0.000 0.267 253 P C -0.514 176.781 177.300 -0.008 0.000 1.200 253 P CA 0.543 63.646 63.100 0.004 0.000 0.772 253 P CB 0.338 32.043 31.700 0.008 0.000 0.855 254 E N 1.019 121.208 120.200 -0.018 0.000 2.293 254 E HA 0.346 4.696 4.350 -0.001 0.000 0.270 254 E C -0.498 176.081 176.600 -0.035 0.000 0.879 254 E CA -0.900 55.483 56.400 -0.028 0.000 0.756 254 E CB 1.491 31.178 29.700 -0.021 0.000 1.208 254 E HN 0.294 nan 8.360 nan 0.000 0.428 255 L N 1.386 122.580 121.223 -0.049 0.000 2.506 255 L HA 0.078 4.417 4.340 -0.001 0.000 0.281 255 L C 1.481 178.332 176.870 -0.032 0.000 1.228 255 L CA 1.139 55.950 54.840 -0.049 0.000 0.850 255 L CB -0.056 41.966 42.059 -0.063 0.000 1.110 255 L HN 1.074 nan 8.230 nan 0.000 0.496 256 G N 1.939 110.722 108.800 -0.028 0.000 2.212 256 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.266 256 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.266 256 G C 0.909 175.788 174.900 -0.035 0.000 0.978 256 G CA 0.563 45.641 45.100 -0.037 0.000 0.632 256 G HN 0.597 nan 8.290 nan 0.000 0.537 257 K N 0.982 121.366 120.400 -0.027 0.000 2.476 257 K HA 0.505 4.824 4.320 -0.001 0.000 0.196 257 K C 1.359 177.948 176.600 -0.019 0.000 1.025 257 K CA 1.413 57.687 56.287 -0.022 0.000 1.138 257 K CB -0.289 32.201 32.500 -0.018 0.000 0.860 257 K HN 1.764 nan 8.250 nan 0.000 0.515 258 G N 0.749 109.537 108.800 -0.020 0.000 2.712 258 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.683 258 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.683 258 G C -2.771 172.118 174.900 -0.018 0.000 1.320 258 G CA -0.720 44.370 45.100 -0.017 0.000 0.847 258 G HN 0.038 nan 8.290 nan 0.000 0.553 259 P HA 0.447 nan 4.420 nan 0.000 0.271 259 P C -0.144 177.144 177.300 -0.019 0.000 1.244 259 P CA -0.120 62.967 63.100 -0.021 0.000 0.793 259 P CB 0.978 32.663 31.700 -0.026 0.000 0.984 260 V N 1.884 121.786 119.914 -0.020 0.000 2.680 260 V HA 0.470 4.589 4.120 -0.001 0.000 0.309 260 V C 0.388 176.476 176.094 -0.010 0.000 1.052 260 V CA -0.502 61.790 62.300 -0.013 0.000 0.908 260 V CB 1.608 33.423 31.823 -0.013 0.000 1.001 260 V HN 0.506 nan 8.190 nan 0.000 0.431 261 M N 2.891 122.490 119.600 -0.003 0.000 2.106 261 M HA 0.405 4.884 4.480 -0.001 0.000 0.288 261 M C -1.164 175.142 176.300 0.011 0.000 0.941 261 M CA -0.661 54.641 55.300 0.003 0.000 0.934 261 M CB 1.826 34.428 32.600 0.004 0.000 1.551 261 M HN 0.655 nan 8.290 nan 0.000 0.437 262 D N 2.081 122.489 120.400 0.013 0.000 2.346 262 D HA 0.302 4.941 4.640 -0.001 0.000 0.236 262 D C -0.317 175.996 176.300 0.022 0.000 1.259 262 D CA 0.277 54.289 54.000 0.019 0.000 0.898 262 D CB 0.744 41.557 40.800 0.021 0.000 1.178 262 D HN 0.369 nan 8.370 nan 0.000 0.457 263 V N -2.846 117.082 119.914 0.024 0.000 2.808 263 V HA 0.964 5.083 4.120 -0.001 0.000 0.308 263 V C 0.060 176.169 176.094 0.025 0.000 1.099 263 V CA -0.256 62.059 62.300 0.025 0.000 0.920 263 V CB 1.458 33.295 31.823 0.024 0.000 1.014 263 V HN 0.819 nan 8.190 nan 0.000 0.425 264 G N 3.733 112.548 108.800 0.025 0.000 2.345 264 G HA2 0.413 4.372 3.960 -0.001 0.000 0.285 264 G HA3 0.413 4.372 3.960 -0.001 0.000 0.285 264 G C -2.916 171.997 174.900 0.022 0.000 1.297 264 G CA 0.183 45.297 45.100 0.023 0.000 0.875 264 G HN 0.498 nan 8.290 nan 0.000 0.506 265 P HA -0.057 nan 4.420 nan 0.000 0.216 265 P C 1.475 178.786 177.300 0.017 0.000 1.150 265 P CA 1.217 64.328 63.100 0.019 0.000 0.837 265 P CB 0.195 31.906 31.700 0.017 0.000 0.786 266 N N -0.451 118.260 118.700 0.017 0.000 2.515 266 N HA -0.035 4.704 4.740 -0.001 0.000 0.185 266 N C -0.074 175.443 175.510 0.011 0.000 1.109 266 N CA 0.481 53.538 53.050 0.013 0.000 0.903 266 N CB -0.057 38.438 38.487 0.013 0.000 0.969 266 N HN 0.017 nan 8.380 nan 0.000 0.450 267 I N 1.668 122.249 120.570 0.018 0.000 2.336 267 I HA 0.155 4.324 4.170 -0.001 0.000 0.292 267 I C 0.251 176.386 176.117 0.031 0.000 0.991 267 I CA -0.918 60.395 61.300 0.022 0.000 1.227 267 I CB 0.531 38.547 38.000 0.028 0.000 1.366 267 I HN -0.064 nan 8.210 nan 0.000 0.466 268 N N 9.212 127.932 118.700 0.033 0.000 2.442 268 N HA 0.195 4.935 4.740 -0.001 0.000 0.265 268 N C -1.410 174.150 175.510 0.084 0.000 1.138 268 N CA -1.072 52.012 53.050 0.057 0.000 0.956 268 N CB 1.183 39.702 38.487 0.052 0.000 1.067 268 N HN 0.347 nan 8.380 nan 0.000 0.474 269 P HA -0.190 nan 4.420 nan 0.000 0.217 269 P C 0.378 177.745 177.300 0.111 0.000 1.150 269 P CA 1.364 64.514 63.100 0.082 0.000 0.832 269 P CB 0.300 32.037 31.700 0.062 0.000 0.787 270 K N -0.178 120.305 120.400 0.139 0.000 2.025 270 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 270 K C 2.270 179.014 176.600 0.241 0.000 1.049 270 K CA 0.727 57.106 56.287 0.154 0.000 0.933 270 K CB -1.579 30.998 32.500 0.129 0.000 0.714 270 K HN 0.153 nan 8.250 nan 0.000 0.438 271 L N 1.703 123.111 121.223 0.308 0.000 2.017 271 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 271 L C 2.522 179.551 176.870 0.266 0.000 1.073 271 L CA 1.709 56.737 54.840 0.313 0.000 0.745 271 L CB -0.508 41.647 42.059 0.159 0.000 0.894 271 L HN 0.015 nan 8.230 nan 0.000 0.432 272 R N 0.038 120.640 120.500 0.170 0.000 2.096 272 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 272 R C 2.118 178.490 176.300 0.120 0.000 1.127 272 R CA 1.571 57.745 56.100 0.123 0.000 0.968 272 R CB -0.845 29.503 30.300 0.080 0.000 0.861 272 R HN 0.491 nan 8.270 nan 0.000 0.440 273 A N -0.409 122.492 122.820 0.136 0.000 1.930 273 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 273 A C 2.139 179.805 177.584 0.136 0.000 1.175 273 A CA 1.317 53.421 52.037 0.111 0.000 0.627 273 A CB -0.839 18.224 19.000 0.104 0.000 0.815 273 A HN 0.524 nan 8.150 nan 0.000 0.443 274 F N 0.989 120.974 119.950 0.057 0.000 2.171 274 F HA -0.020 4.507 4.527 -0.001 0.000 0.300 274 F C 2.378 178.209 175.800 0.053 0.000 1.090 274 F CA 1.146 59.182 58.000 0.060 0.000 1.293 274 F CB -0.210 38.844 39.000 0.090 0.000 1.013 274 F HN 0.247 nan 8.300 nan 0.000 0.486 275 A N 0.259 123.087 122.820 0.014 0.000 1.877 275 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 275 A C 1.971 179.475 177.584 -0.133 0.000 1.186 275 A CA 2.001 53.979 52.037 -0.098 0.000 0.620 275 A CB -1.098 17.920 19.000 0.030 0.000 0.822 275 A HN 0.435 nan 8.150 nan 0.000 0.443 276 D N -0.262 120.103 120.400 -0.060 0.000 2.116 276 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 276 D C 1.967 178.222 176.300 -0.075 0.000 0.998 276 D CA 1.709 55.681 54.000 -0.047 0.000 0.836 276 D CB -0.395 40.398 40.800 -0.012 0.000 0.951 276 D HN 0.657 nan 8.370 nan 0.000 0.449 277 E N -0.002 120.135 120.200 -0.105 0.000 2.038 277 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 277 E C 2.326 178.849 176.600 -0.128 0.000 1.000 277 E CA 0.848 57.184 56.400 -0.106 0.000 0.803 277 E CB -0.089 29.550 29.700 -0.101 0.000 0.750 277 E HN 0.038 nan 8.360 nan 0.000 0.448 278 V N 1.387 121.134 119.914 -0.279 0.000 2.282 278 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 278 V C 2.294 178.393 176.094 0.009 0.000 1.057 278 V CA 2.040 64.231 62.300 -0.181 0.000 1.032 278 V CB -0.868 30.705 31.823 -0.416 0.000 0.645 278 V HN 0.392 nan 8.190 nan 0.000 0.447 279 A N -0.470 122.314 122.820 -0.060 0.000 1.877 279 A HA -0.288 4.031 4.320 -0.001 0.000 0.216 279 A C 2.237 179.839 177.584 0.030 0.000 1.186 279 A CA 2.365 54.397 52.037 -0.009 0.000 0.620 279 A CB -0.561 18.419 19.000 -0.034 0.000 0.822 279 A HN 0.476 nan 8.150 nan 0.000 0.443 280 K N 0.009 120.411 120.400 0.002 0.000 2.044 280 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 280 K C 2.144 178.747 176.600 0.006 0.000 1.049 280 K CA 2.140 58.427 56.287 -0.000 0.000 0.927 280 K CB -0.221 32.271 32.500 -0.014 0.000 0.713 280 K HN 0.515 nan 8.250 nan 0.000 0.443 281 K N -0.922 119.487 120.400 0.014 0.000 2.002 281 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 281 K C 1.316 177.859 176.600 -0.095 0.000 1.048 281 K CA 1.649 57.908 56.287 -0.046 0.000 0.930 281 K CB -0.164 32.311 32.500 -0.042 0.000 0.714 281 K HN 0.179 nan 8.250 nan 0.000 0.438 282 Y N 1.503 121.773 120.300 -0.051 0.000 2.462 282 Y HA 0.120 4.669 4.550 -0.001 0.000 0.293 282 Y C -0.349 175.532 175.900 -0.031 0.000 1.195 282 Y CA 0.315 58.393 58.100 -0.038 0.000 1.276 282 Y CB -0.033 38.402 38.460 -0.042 0.000 1.082 282 Y HN 0.192 nan 8.280 nan 0.000 0.514 283 E N 0.426 120.673 120.200 0.078 0.000 2.297 283 E HA -0.243 4.107 4.350 -0.001 0.000 0.228 283 E C -0.716 175.910 176.600 0.044 0.000 1.213 283 E CA 0.284 56.708 56.400 0.040 0.000 0.712 283 E CB -1.661 28.050 29.700 0.018 0.000 1.202 283 E HN 0.462 nan 8.360 nan 0.000 0.376 284 I N 1.534 122.131 120.570 0.045 0.000 2.354 284 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 284 I C -1.637 174.483 176.117 0.005 0.000 0.989 284 I CA -2.345 58.968 61.300 0.022 0.000 1.188 284 I CB 1.093 39.100 38.000 0.011 0.000 1.342 284 I HN -0.126 nan 8.210 nan 0.000 0.457 285 P HA 0.112 nan 4.420 nan 0.000 0.267 285 P C -1.098 176.195 177.300 -0.011 0.000 1.205 285 P CA -0.211 62.885 63.100 -0.006 0.000 0.765 285 P CB 1.462 33.157 31.700 -0.008 0.000 0.828 286 L N 3.375 124.592 121.223 -0.010 0.000 2.409 286 L HA 0.353 4.693 4.340 -0.001 0.000 0.272 286 L C -0.426 176.439 176.870 -0.009 0.000 0.980 286 L CA -0.441 54.392 54.840 -0.013 0.000 0.826 286 L CB 2.007 44.056 42.059 -0.016 0.000 1.268 286 L HN 0.320 nan 8.230 nan 0.000 0.407 287 Q N 3.199 122.994 119.800 -0.009 0.000 2.222 287 Q HA 0.633 4.973 4.340 -0.001 0.000 0.252 287 Q C -1.102 174.898 176.000 -0.000 0.000 0.926 287 Q CA -0.937 54.863 55.803 -0.005 0.000 0.899 287 Q CB 2.640 31.374 28.738 -0.006 0.000 1.250 287 Q HN 0.514 nan 8.270 nan 0.000 0.441 288 V N 1.752 121.668 119.914 0.004 0.000 2.435 288 V HA 0.279 4.399 4.120 -0.001 0.000 0.290 288 V C -0.308 175.794 176.094 0.013 0.000 1.030 288 V CA -0.470 61.835 62.300 0.009 0.000 0.881 288 V CB 1.568 33.397 31.823 0.010 0.000 0.983 288 V HN 0.748 nan 8.190 nan 0.000 0.445 289 E N 7.250 127.461 120.200 0.017 0.000 2.216 289 E HA 0.417 4.767 4.350 -0.001 0.000 0.260 289 E C -2.735 173.882 176.600 0.028 0.000 0.880 289 E CA -2.202 54.213 56.400 0.026 0.000 0.765 289 E CB 2.639 32.358 29.700 0.032 0.000 1.174 289 E HN 0.431 nan 8.360 nan 0.000 0.417 290 P HA -0.042 nan 4.420 nan 0.000 0.263 290 P C -0.948 176.374 177.300 0.035 0.000 1.175 290 P CA 0.064 63.181 63.100 0.027 0.000 0.761 290 P CB 0.551 32.265 31.700 0.023 0.000 0.794 291 S N 3.962 119.681 115.700 0.032 0.000 2.385 291 S HA 0.233 4.703 4.470 -0.001 0.000 0.191 291 S C -1.945 172.672 174.600 0.030 0.000 1.196 291 S CA -0.675 57.546 58.200 0.036 0.000 1.178 291 S CB 1.447 64.671 63.200 0.040 0.000 1.258 291 S HN 0.431 nan 8.310 nan 0.000 0.430 292 P HA -0.006 nan 4.420 nan 0.000 0.245 292 P C 0.072 177.385 177.300 0.022 0.000 1.212 292 P CA 0.326 63.440 63.100 0.022 0.000 0.774 292 P CB 0.195 31.906 31.700 0.019 0.000 0.999 293 R N -0.760 119.756 120.500 0.027 0.000 2.919 293 R HA 0.627 4.966 4.340 -0.001 0.000 0.260 293 R C -2.394 173.923 176.300 0.028 0.000 1.067 293 R CA -2.224 53.892 56.100 0.026 0.000 1.003 293 R CB -0.535 29.782 30.300 0.028 0.000 1.192 293 R HN -0.220 nan 8.270 nan 0.000 0.488 294 P HA -0.057 nan 4.420 nan 0.000 0.336 294 P C -0.267 177.053 177.300 0.032 0.000 1.435 294 P CA 0.122 63.237 63.100 0.025 0.000 0.860 294 P CB -0.047 31.664 31.700 0.018 0.000 2.095 295 T N -2.196 112.376 114.554 0.030 0.000 2.925 295 T HA 0.618 4.967 4.350 -0.001 0.000 0.285 295 T C -0.061 174.662 174.700 0.039 0.000 1.021 295 T CA -0.609 61.509 62.100 0.030 0.000 1.042 295 T CB 0.254 69.132 68.868 0.018 0.000 1.037 295 T HN 0.455 nan 8.240 nan 0.000 0.481 296 G N 2.863 111.688 108.800 0.042 0.000 4.465 296 G HA2 0.497 4.457 3.960 -0.001 0.000 0.330 296 G HA3 0.497 4.457 3.960 -0.001 0.000 0.330 296 G C -0.030 174.882 174.900 0.020 0.000 1.475 296 G CA -0.442 44.674 45.100 0.027 0.000 0.955 296 G HN 0.955 nan 8.290 nan 0.000 0.516 297 T N -2.652 111.914 114.554 0.020 0.000 2.940 297 T HA 0.393 4.742 4.350 -0.001 0.000 0.288 297 T C 0.357 175.067 174.700 0.017 0.000 1.045 297 T CA -0.649 61.468 62.100 0.027 0.000 1.018 297 T CB 2.256 71.142 68.868 0.030 0.000 1.151 297 T HN -0.097 nan 8.240 nan 0.000 0.529 298 D N 0.381 120.798 120.400 0.029 0.000 2.309 298 D HA 0.009 4.648 4.640 -0.001 0.000 0.212 298 D C 2.118 178.422 176.300 0.008 0.000 0.968 298 D CA 1.120 55.131 54.000 0.018 0.000 0.882 298 D CB -0.444 40.376 40.800 0.033 0.000 0.918 298 D HN 0.730 nan 8.370 nan 0.000 0.503 299 A N 0.919 123.744 122.820 0.008 0.000 2.067 299 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 299 A C 2.026 179.609 177.584 -0.003 0.000 1.158 299 A CA 1.003 53.039 52.037 -0.002 0.000 0.661 299 A CB -0.423 18.576 19.000 -0.001 0.000 0.801 299 A HN 0.152 nan 8.150 nan 0.000 0.452 300 N N 0.897 119.599 118.700 0.003 0.000 2.025 300 N HA -0.164 4.576 4.740 -0.001 0.000 0.194 300 N C 1.764 177.274 175.510 0.000 0.000 1.044 300 N CA 2.643 55.695 53.050 0.003 0.000 0.851 300 N CB -0.313 38.178 38.487 0.007 0.000 1.036 300 N HN 0.471 nan 8.380 nan 0.000 0.422 301 V N -1.562 118.352 119.914 -0.001 0.000 3.306 301 V HA 0.059 4.178 4.120 -0.001 0.000 0.264 301 V C 2.360 178.454 176.094 -0.001 0.000 1.149 301 V CA 0.733 63.033 62.300 0.000 0.000 1.143 301 V CB -0.527 31.296 31.823 -0.000 0.000 0.767 301 V HN 0.133 nan 8.190 nan 0.000 0.476 302 M N 0.034 119.629 119.600 -0.008 0.000 2.193 302 M HA -0.099 4.381 4.480 -0.001 0.000 0.265 302 M C 2.440 178.724 176.300 -0.028 0.000 1.071 302 M CA 2.057 57.344 55.300 -0.020 0.000 1.140 302 M CB -0.314 32.269 32.600 -0.028 0.000 1.369 302 M HN 0.430 nan 8.290 nan 0.000 0.423 303 Q N 1.348 121.134 119.800 -0.023 0.000 2.170 303 Q HA -0.144 4.195 4.340 -0.001 0.000 0.203 303 Q C 1.378 177.368 176.000 -0.016 0.000 0.976 303 Q CA 1.172 56.960 55.803 -0.025 0.000 0.858 303 Q CB -0.112 28.616 28.738 -0.016 0.000 0.907 303 Q HN 0.723 nan 8.270 nan 0.000 0.433 304 I N -1.421 119.145 120.570 -0.006 0.000 3.884 304 I HA 0.240 4.410 4.170 -0.001 0.000 0.330 304 I C 0.049 176.172 176.117 0.011 0.000 1.451 304 I CA -0.414 60.887 61.300 0.002 0.000 1.165 304 I CB -0.323 37.681 38.000 0.006 0.000 1.097 304 I HN 0.005 nan 8.210 nan 0.000 0.404 305 N N 3.128 121.831 118.700 0.005 0.000 2.406 305 N HA 0.178 4.917 4.740 -0.001 0.000 0.251 305 N C 0.075 175.590 175.510 0.007 0.000 1.069 305 N CA -0.018 53.047 53.050 0.024 0.000 0.947 305 N CB 0.639 39.128 38.487 0.002 0.000 1.111 305 N HN 0.491 nan 8.380 nan 0.000 0.497 306 R N 2.083 122.613 120.500 0.050 0.000 3.964 306 R HA -0.255 4.084 4.340 -0.001 0.000 0.391 306 R C 0.556 176.854 176.300 -0.003 0.000 0.241 306 R CA 1.538 57.649 56.100 0.019 0.000 1.259 306 R CB -0.973 29.271 30.300 -0.093 0.000 1.039 306 R HN 0.637 nan 8.270 nan 0.000 0.544 307 E N 1.678 121.861 120.200 -0.028 0.000 2.515 307 E HA 0.128 4.477 4.350 -0.001 0.000 0.201 307 E C 0.516 177.105 176.600 -0.019 0.000 1.071 307 E CA 0.564 56.952 56.400 -0.020 0.000 0.880 307 E CB 0.036 29.720 29.700 -0.027 0.000 0.828 307 E HN 0.583 nan 8.360 nan 0.000 0.540 308 G N -0.251 108.534 108.800 -0.025 0.000 2.885 308 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.685 308 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.685 308 G C -0.925 173.947 174.900 -0.046 0.000 1.216 308 G CA -0.904 44.181 45.100 -0.025 0.000 0.790 308 G HN 0.045 nan 8.290 nan 0.000 0.631 309 V N 1.303 121.183 119.914 -0.055 0.000 2.709 309 V HA 0.834 4.954 4.120 -0.001 0.000 0.308 309 V C 0.734 176.764 176.094 -0.107 0.000 1.062 309 V CA -0.316 61.927 62.300 -0.094 0.000 0.901 309 V CB 1.992 33.758 31.823 -0.095 0.000 1.003 309 V HN 2.164 nan 8.190 nan 0.000 0.425 310 A N 3.078 125.784 122.820 -0.189 0.000 2.376 310 A HA 0.652 4.971 4.320 -0.001 0.000 0.298 310 A C 0.486 177.951 177.584 -0.199 0.000 1.271 310 A CA -0.043 51.871 52.037 -0.206 0.000 0.926 310 A CB -0.227 18.518 19.000 -0.426 0.000 1.141 310 A HN 0.992 nan 8.150 nan 0.000 0.539 311 T N -0.431 114.062 114.554 -0.101 0.000 2.940 311 T HA 0.868 5.217 4.350 -0.001 0.000 0.288 311 T C -0.210 174.469 174.700 -0.035 0.000 1.033 311 T CA -0.137 61.919 62.100 -0.074 0.000 1.033 311 T CB 1.894 70.733 68.868 -0.049 0.000 1.079 311 T HN 1.626 nan 8.240 nan 0.000 0.496 312 A N 0.898 123.704 122.820 -0.024 0.000 2.594 312 A HA 0.770 5.090 4.320 -0.001 0.000 0.291 312 A C -1.288 176.295 177.584 -0.001 0.000 1.105 312 A CA -0.866 51.172 52.037 0.002 0.000 0.694 312 A CB 1.725 20.738 19.000 0.022 0.000 1.291 312 A HN 0.922 nan 8.150 nan 0.000 0.410 313 V N 1.128 121.045 119.914 0.005 0.000 2.487 313 V HA 0.549 4.668 4.120 -0.001 0.000 0.298 313 V C -1.117 174.976 176.094 -0.002 0.000 1.028 313 V CA -0.412 61.888 62.300 0.001 0.000 0.860 313 V CB 1.318 33.144 31.823 0.004 0.000 0.991 313 V HN 0.793 nan 8.190 nan 0.000 0.427 314 L N 4.966 126.183 121.223 -0.010 0.000 2.294 314 L HA 0.764 5.103 4.340 -0.001 0.000 0.283 314 L C -0.104 176.753 176.870 -0.022 0.000 1.015 314 L CA 0.625 55.455 54.840 -0.017 0.000 0.831 314 L CB 1.474 43.518 42.059 -0.025 0.000 1.217 314 L HN 0.669 nan 8.230 nan 0.000 0.420 315 S N 4.990 120.675 115.700 -0.025 0.000 2.566 315 S HA 0.682 5.152 4.470 -0.001 0.000 0.298 315 S C -0.513 174.066 174.600 -0.036 0.000 1.083 315 S CA -0.535 57.645 58.200 -0.034 0.000 0.978 315 S CB 1.709 64.883 63.200 -0.043 0.000 1.073 315 S HN 0.507 nan 8.310 nan 0.000 0.491 316 I N 4.106 124.652 120.570 -0.041 0.000 2.339 316 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 316 I C -2.217 173.862 176.117 -0.064 0.000 0.994 316 I CA -2.402 58.876 61.300 -0.037 0.000 1.191 316 I CB 1.908 39.899 38.000 -0.015 0.000 1.343 316 I HN 0.318 nan 8.210 nan 0.000 0.458 317 P HA 0.320 nan 4.420 nan 0.000 0.280 317 P C -0.967 176.262 177.300 -0.118 0.000 1.244 317 P CA -0.017 63.030 63.100 -0.087 0.000 0.784 317 P CB 1.305 32.969 31.700 -0.061 0.000 0.913 318 I N -0.609 119.869 120.570 -0.152 0.000 3.095 318 I HA 0.650 4.819 4.170 -0.001 0.000 0.310 318 I C -0.717 175.261 176.117 -0.231 0.000 1.196 318 I CA -1.760 59.423 61.300 -0.195 0.000 0.985 318 I CB 2.801 40.694 38.000 -0.179 0.000 1.250 318 I HN 0.137 nan 8.210 nan 0.000 0.446 319 R N 2.036 122.317 120.500 -0.365 0.000 2.720 319 R HA 0.507 4.847 4.340 -0.001 0.000 0.272 319 R C -1.364 174.616 176.300 -0.533 0.000 0.991 319 R CA -0.804 54.913 56.100 -0.639 0.000 1.010 319 R CB 0.775 30.334 30.300 -1.234 0.000 1.141 319 R HN 0.763 nan 8.270 nan 0.000 0.494 320 Y N -1.540 118.769 120.300 0.015 0.000 3.389 320 Y HA -0.262 4.287 4.550 -0.001 0.000 0.213 320 Y C 0.199 176.115 175.900 0.026 0.000 1.272 320 Y CA -0.170 57.939 58.100 0.015 0.000 1.444 320 Y CB -2.279 36.165 38.460 -0.026 0.000 1.445 320 Y HN 0.644 nan 8.280 nan 0.000 0.583 321 M N 1.251 120.921 119.600 0.117 0.000 2.248 321 M HA 0.031 4.510 4.480 -0.001 0.000 0.343 321 M C 1.250 177.634 176.300 0.141 0.000 1.243 321 M CA 1.296 56.611 55.300 0.026 0.000 1.025 321 M CB -0.022 32.490 32.600 -0.146 0.000 1.759 321 M HN 0.597 nan 8.290 nan 0.000 0.452 322 H N 0.293 119.456 119.070 0.154 0.000 2.969 322 H HA -0.142 4.413 4.556 -0.001 0.000 0.269 322 H C -0.626 174.818 175.328 0.193 0.000 1.230 322 H CA 0.257 56.430 56.048 0.208 0.000 1.123 322 H CB -1.711 28.177 29.762 0.209 0.000 1.289 322 H HN 0.775 nan 8.280 nan 0.000 0.364 323 S N -0.743 115.068 115.700 0.185 0.000 2.667 323 S HA 0.399 4.869 4.470 -0.001 0.000 0.292 323 S C 0.742 175.196 174.600 -0.244 0.000 1.126 323 S CA -0.950 57.206 58.200 -0.074 0.000 0.881 323 S CB 2.413 65.596 63.200 -0.029 0.000 1.132 323 S HN 0.128 nan 8.310 nan 0.000 0.492 324 Q N 0.353 119.849 119.800 -0.508 0.000 2.541 324 Q HA 0.094 4.433 4.340 -0.001 0.000 0.215 324 Q C 1.178 177.068 176.000 -0.183 0.000 0.977 324 Q CA 1.003 56.550 55.803 -0.426 0.000 0.934 324 Q CB -0.302 28.161 28.738 -0.458 0.000 0.988 324 Q HN 0.780 nan 8.270 nan 0.000 0.521 325 V N -3.315 116.526 119.914 -0.121 0.000 2.988 325 V HA 0.254 4.373 4.120 -0.001 0.000 0.356 325 V C -0.208 175.940 176.094 0.089 0.000 1.380 325 V CA -0.702 61.571 62.300 -0.045 0.000 1.184 325 V CB -0.183 31.574 31.823 -0.111 0.000 1.204 325 V HN 0.050 nan 8.190 nan 0.000 0.530 326 E N 2.221 122.455 120.200 0.057 0.000 2.502 326 E HA 0.300 4.650 4.350 -0.001 0.000 0.261 326 E C -0.517 176.043 176.600 -0.067 0.000 0.974 326 E CA 0.172 56.596 56.400 0.041 0.000 0.936 326 E CB 1.059 30.767 29.700 0.013 0.000 0.926 326 E HN 0.591 nan 8.360 nan 0.000 0.459 327 L N 0.394 121.527 121.223 -0.150 0.000 2.410 327 L HA 0.788 5.127 4.340 -0.001 0.000 0.270 327 L C -1.173 175.456 176.870 -0.402 0.000 0.983 327 L CA -0.608 54.055 54.840 -0.294 0.000 0.822 327 L CB 1.842 43.822 42.059 -0.131 0.000 1.285 327 L HN 0.521 nan 8.230 nan 0.000 0.409 328 A N 2.253 124.664 122.820 -0.681 0.000 2.437 328 A HA 0.766 5.085 4.320 -0.001 0.000 0.292 328 A C -1.487 175.867 177.584 -0.384 0.000 1.173 328 A CA -0.537 51.182 52.037 -0.530 0.000 0.785 328 A CB 1.214 19.918 19.000 -0.493 0.000 1.351 328 A HN 0.806 nan 8.150 nan 0.000 0.431 329 D N 0.178 120.548 120.400 -0.050 0.000 2.408 329 D HA 0.489 5.128 4.640 -0.001 0.000 0.243 329 D C 0.997 177.476 176.300 0.299 0.000 1.075 329 D CA 0.243 54.341 54.000 0.162 0.000 0.832 329 D CB 1.947 42.788 40.800 0.068 0.000 1.162 329 D HN 0.518 nan 8.370 nan 0.000 0.515 330 A N 4.723 127.834 122.820 0.484 0.000 2.032 330 A HA -0.211 4.109 4.320 -0.001 0.000 0.221 330 A C 1.985 179.669 177.584 0.167 0.000 1.165 330 A CA 1.230 53.445 52.037 0.296 0.000 0.645 330 A CB -0.179 19.005 19.000 0.305 0.000 0.807 330 A HN 0.671 nan 8.150 nan 0.000 0.453 331 R N -0.422 120.151 120.500 0.122 0.000 2.115 331 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 331 R C 1.339 177.652 176.300 0.021 0.000 1.111 331 R CA 1.349 57.461 56.100 0.021 0.000 0.976 331 R CB -0.269 29.961 30.300 -0.116 0.000 0.870 331 R HN 0.500 nan 8.270 nan 0.000 0.445 332 D N 0.060 120.480 120.400 0.033 0.000 2.123 332 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 332 D C 2.025 178.342 176.300 0.029 0.000 0.976 332 D CA 0.966 54.977 54.000 0.018 0.000 0.831 332 D CB -0.213 40.593 40.800 0.011 0.000 0.974 332 D HN -0.017 nan 8.370 nan 0.000 0.469 333 V N 1.301 121.254 119.914 0.064 0.000 2.282 333 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 333 V C 2.020 178.135 176.094 0.035 0.000 1.057 333 V CA 1.985 64.327 62.300 0.070 0.000 1.032 333 V CB -0.609 31.277 31.823 0.105 0.000 0.645 333 V HN 0.056 nan 8.190 nan 0.000 0.447 334 D N 0.103 120.524 120.400 0.034 0.000 2.104 334 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 334 D C 2.067 178.365 176.300 -0.003 0.000 0.994 334 D CA 1.360 55.371 54.000 0.018 0.000 0.830 334 D CB -0.178 40.644 40.800 0.037 0.000 0.959 334 D HN 0.361 nan 8.370 nan 0.000 0.452 335 N N -0.689 118.010 118.700 -0.002 0.000 2.381 335 N HA -0.068 4.671 4.740 -0.001 0.000 0.182 335 N C 1.509 176.999 175.510 -0.033 0.000 1.025 335 N CA 0.747 53.788 53.050 -0.015 0.000 0.888 335 N CB -0.048 38.432 38.487 -0.011 0.000 0.965 335 N HN 0.214 nan 8.380 nan 0.000 0.438 336 T N 1.473 116.009 114.554 -0.029 0.000 2.812 336 T HA 0.113 4.462 4.350 -0.001 0.000 0.264 336 T C 2.137 176.795 174.700 -0.070 0.000 1.042 336 T CA 0.343 62.416 62.100 -0.044 0.000 1.140 336 T CB 0.099 68.949 68.868 -0.029 0.000 0.870 336 T HN 0.139 nan 8.240 nan 0.000 0.445 337 I N 0.942 121.468 120.570 -0.073 0.000 2.179 337 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 337 I C 2.535 178.587 176.117 -0.107 0.000 1.088 337 I CA 1.381 62.617 61.300 -0.107 0.000 1.357 337 I CB -0.272 37.660 38.000 -0.113 0.000 1.051 337 I HN 0.206 nan 8.210 nan 0.000 0.409 338 K N 0.302 120.651 120.400 -0.085 0.000 2.032 338 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 338 K C 2.117 178.622 176.600 -0.160 0.000 1.048 338 K CA 1.397 57.624 56.287 -0.099 0.000 0.927 338 K CB -0.471 31.996 32.500 -0.054 0.000 0.712 338 K HN 0.143 nan 8.250 nan 0.000 0.441 339 L N 1.261 122.403 121.223 -0.134 0.000 2.046 339 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 339 L C 2.268 179.043 176.870 -0.159 0.000 1.077 339 L CA 1.729 56.474 54.840 -0.158 0.000 0.747 339 L CB -0.682 41.316 42.059 -0.102 0.000 0.896 339 L HN 0.154 nan 8.230 nan 0.000 0.432 340 A N -0.553 122.190 122.820 -0.129 0.000 1.865 340 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 340 A C 2.475 179.970 177.584 -0.147 0.000 1.191 340 A CA 2.116 54.080 52.037 -0.122 0.000 0.623 340 A CB -0.703 18.224 19.000 -0.122 0.000 0.826 340 A HN 0.473 nan 8.150 nan 0.000 0.444 341 K N -0.496 119.804 120.400 -0.166 0.000 2.032 341 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 341 K C 2.213 178.696 176.600 -0.195 0.000 1.048 341 K CA 1.357 57.542 56.287 -0.170 0.000 0.927 341 K CB -0.350 32.060 32.500 -0.149 0.000 0.712 341 K HN 0.389 nan 8.250 nan 0.000 0.441 342 A N 1.263 123.894 122.820 -0.315 0.000 1.933 342 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 342 A C 2.127 179.545 177.584 -0.276 0.000 1.175 342 A CA 1.230 52.952 52.037 -0.525 0.000 0.628 342 A CB -0.505 17.835 19.000 -1.101 0.000 0.814 342 A HN 0.304 nan 8.150 nan 0.000 0.444 343 L N -0.768 120.358 121.223 -0.162 0.000 2.027 343 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 343 L C 2.529 179.482 176.870 0.138 0.000 1.074 343 L CA 1.038 55.902 54.840 0.040 0.000 0.745 343 L CB -0.566 41.531 42.059 0.063 0.000 0.898 343 L HN 0.368 nan 8.230 nan 0.000 0.433 344 L N -0.383 120.843 121.223 0.005 0.000 2.083 344 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 344 L C 2.392 179.282 176.870 0.033 0.000 1.083 344 L CA 1.388 56.213 54.840 -0.026 0.000 0.752 344 L CB -0.455 41.515 42.059 -0.149 0.000 0.899 344 L HN 0.349 nan 8.230 nan 0.000 0.433 345 E N -0.736 119.493 120.200 0.048 0.000 2.230 345 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 345 E C 1.841 178.540 176.600 0.166 0.000 0.987 345 E CA 0.290 56.759 56.400 0.115 0.000 0.841 345 E CB 0.149 29.899 29.700 0.084 0.000 0.783 345 E HN 0.368 nan 8.360 nan 0.000 0.481 346 E N 0.590 120.918 120.200 0.213 0.000 2.371 346 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 346 E C 0.464 177.315 176.600 0.420 0.000 1.012 346 E CA 0.012 56.616 56.400 0.341 0.000 0.860 346 E CB 0.071 29.984 29.700 0.355 0.000 0.811 346 E HN 0.120 nan 8.360 nan 0.000 0.502 347 L N 2.823 124.225 121.223 0.298 0.000 2.462 347 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 347 L C 0.126 177.004 176.870 0.014 0.000 1.166 347 L CA 0.380 55.214 54.840 -0.011 0.000 0.880 347 L CB 0.236 42.274 42.059 -0.034 0.000 1.142 347 L HN -0.148 nan 8.230 nan 0.000 0.473 348 K N 4.662 125.028 120.400 -0.057 0.000 2.469 348 K HA 0.644 4.964 4.320 -0.001 0.000 0.268 348 K C -3.093 173.479 176.600 -0.046 0.000 1.027 348 K CA -2.184 54.098 56.287 -0.008 0.000 0.893 348 K CB 0.551 33.061 32.500 0.016 0.000 1.460 348 K HN 0.132 nan 8.250 nan 0.000 0.449 349 P HA 0.130 nan 4.420 nan 0.000 0.264 349 P C -0.765 176.442 177.300 -0.156 0.000 1.183 349 P CA 0.582 63.653 63.100 -0.048 0.000 0.763 349 P CB 0.292 31.979 31.700 -0.022 0.000 0.807 350 M N 1.207 120.627 119.600 -0.300 0.000 2.813 350 M HA 0.301 4.780 4.480 -0.001 0.000 0.270 350 M C -1.053 174.880 176.300 -0.612 0.000 1.267 350 M CA -0.751 54.247 55.300 -0.504 0.000 0.822 350 M CB 2.018 34.146 32.600 -0.786 0.000 1.671 350 M HN 0.084 nan 8.290 nan 0.000 0.468 351 D N 0.119 120.208 120.400 -0.520 0.000 2.412 351 D HA 0.372 5.012 4.640 -0.001 0.000 0.224 351 D C -0.538 175.516 176.300 -0.410 0.000 1.093 351 D CA -0.015 53.780 54.000 -0.340 0.000 0.850 351 D CB 0.441 41.139 40.800 -0.169 0.000 1.046 351 D HN 0.425 nan 8.370 nan 0.000 0.507 352 F N 0.993 120.926 119.950 -0.027 0.000 2.754 352 F HA 0.092 4.619 4.527 -0.001 0.000 0.297 352 F C 1.481 177.274 175.800 -0.012 0.000 1.122 352 F CA -0.083 57.903 58.000 -0.023 0.000 1.400 352 F CB 0.090 39.071 39.000 -0.032 0.000 1.117 352 F HN 0.181 nan 8.300 nan 0.000 0.587 353 T N 3.513 118.138 114.554 0.118 0.000 2.866 353 T HA 0.003 4.352 4.350 -0.001 0.000 0.293 353 T C -1.939 172.796 174.700 0.058 0.000 1.005 353 T CA -0.689 61.455 62.100 0.074 0.000 1.162 353 T CB 0.347 69.237 68.868 0.037 0.000 0.968 353 T HN -0.121 nan 8.240 nan 0.000 0.530 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.128 63.100 0.047 0.000 0.800 354 P CB 0.000 31.725 31.700 0.042 0.000 0.726