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 1sq6_1_A DATA FIRST_RESID 12 DATA SEQUENCE LLRHLKISKE QITPVVLVVG DPGRVDKIKV VCDSYVDLAY NREYKSVECH DATA SEQUENCE YKGQKFLCVS HGVGSAGCAV CFEELCQNGA KVIIRAGSCG SLQPDLIKRG DATA SEQUENCE DICICNAAVR EDRVSHLLIH GDFPAVGDFD VYDTLNKCAQ ELNVPVFNGI DATA SEQUENCE SVSSDXYYPN KIIPSRLEDY SKANAAVVEX ELATLXVIGT LRKVKTGGIL DATA SEQUENCE IVDGXXXXXX XXXXXXXXXX HQLENXIKIA LGACAKLATK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.863 176.870 -0.011 0.000 1.165 12 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 12 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 13 L N 3.149 124.366 121.223 -0.009 0.000 2.349 13 L HA 0.405 4.745 4.340 0.000 0.000 0.275 13 L C 1.543 178.392 176.870 -0.035 0.000 1.115 13 L CA -0.354 54.478 54.840 -0.012 0.000 0.820 13 L CB 1.001 43.057 42.059 -0.005 0.000 1.135 13 L HN 0.765 nan 8.230 nan 0.000 0.445 14 R N 1.079 121.552 120.500 -0.045 0.000 2.096 14 R HA -0.198 4.142 4.340 0.000 0.000 0.240 14 R C 1.457 177.576 176.300 -0.302 0.000 1.139 14 R CA 2.152 58.154 56.100 -0.163 0.000 0.952 14 R CB 0.021 30.226 30.300 -0.157 0.000 0.854 14 R HN 0.692 nan 8.270 nan 0.000 0.436 15 H N -1.520 117.475 119.070 -0.125 0.000 2.615 15 H HA 0.172 4.728 4.556 0.000 0.000 0.275 15 H C 1.657 176.882 175.328 -0.171 0.000 0.981 15 H CA 0.517 56.455 56.048 -0.185 0.000 1.252 15 H CB 0.339 29.854 29.762 -0.413 0.000 1.447 15 H HN 0.063 nan 8.280 nan 0.000 0.498 16 L N 0.454 121.642 121.223 -0.059 0.000 2.131 16 L HA -0.050 4.290 4.340 0.000 0.000 0.206 16 L C 0.502 177.402 176.870 0.050 0.000 1.087 16 L CA 0.886 55.725 54.840 -0.001 0.000 0.767 16 L CB -0.080 41.970 42.059 -0.014 0.000 0.917 16 L HN 0.284 nan 8.230 nan 0.000 0.441 17 K N 0.746 121.158 120.400 0.018 0.000 3.160 17 K HA -0.199 4.121 4.320 0.000 0.000 0.280 17 K C -0.159 176.460 176.600 0.032 0.000 1.154 17 K CA 0.849 57.148 56.287 0.021 0.000 0.822 17 K CB -2.157 30.361 32.500 0.031 0.000 1.239 17 K HN 0.500 nan 8.250 nan 0.000 0.489 18 I N -3.445 117.143 120.570 0.029 0.000 2.910 18 I HA 0.484 4.654 4.170 0.000 0.000 0.310 18 I C 0.393 176.522 176.117 0.019 0.000 1.043 18 I CA -0.923 60.395 61.300 0.030 0.000 1.053 18 I CB 2.055 40.078 38.000 0.039 0.000 1.242 18 I HN -0.129 nan 8.210 nan 0.000 0.452 19 S N 1.722 117.434 115.700 0.019 0.000 2.669 19 S HA 0.219 4.690 4.470 0.000 0.000 0.270 19 S C 0.880 175.487 174.600 0.013 0.000 1.225 19 S CA -0.745 57.462 58.200 0.013 0.000 0.991 19 S CB 1.401 64.609 63.200 0.014 0.000 0.987 19 S HN 0.761 nan 8.310 nan 0.000 0.552 20 K N 0.900 121.305 120.400 0.009 0.000 2.209 20 K HA -0.110 4.210 4.320 0.000 0.000 0.204 20 K C 1.024 177.629 176.600 0.009 0.000 1.048 20 K CA 1.169 57.461 56.287 0.007 0.000 0.940 20 K CB -0.024 32.479 32.500 0.005 0.000 0.729 20 K HN 0.510 nan 8.250 nan 0.000 0.451 21 E N 0.489 120.695 120.200 0.011 0.000 2.274 21 E HA -0.158 4.192 4.350 0.000 0.000 0.194 21 E C 1.524 178.134 176.600 0.017 0.000 0.996 21 E CA 0.898 57.306 56.400 0.014 0.000 0.840 21 E CB 0.108 29.817 29.700 0.015 0.000 0.772 21 E HN 0.509 nan 8.360 nan 0.000 0.491 22 Q N 0.005 119.816 119.800 0.018 0.000 2.392 22 Q HA 0.150 4.490 4.340 0.000 0.000 0.203 22 Q C 0.265 176.276 176.000 0.020 0.000 0.917 22 Q CA -0.079 55.737 55.803 0.022 0.000 0.939 22 Q CB 0.425 29.178 28.738 0.026 0.000 1.063 22 Q HN 0.162 nan 8.270 nan 0.000 0.516 23 I N 2.068 122.647 120.570 0.015 0.000 2.396 23 I HA 0.017 4.187 4.170 0.000 0.000 0.289 23 I C 0.557 176.676 176.117 0.004 0.000 1.056 23 I CA -0.173 61.135 61.300 0.012 0.000 1.365 23 I CB 1.164 39.168 38.000 0.007 0.000 1.407 23 I HN 0.019 nan 8.210 nan 0.000 0.509 24 T N 3.463 118.023 114.554 0.010 0.000 2.899 24 T HA 0.304 4.654 4.350 0.000 0.000 0.284 24 T C -1.810 172.863 174.700 -0.045 0.000 1.004 24 T CA -1.755 60.349 62.100 0.006 0.000 1.043 24 T CB 1.207 70.106 68.868 0.051 0.000 1.013 24 T HN 0.287 nan 8.240 nan 0.000 0.518 25 P HA -0.019 nan 4.420 nan 0.000 0.216 25 P C 0.070 177.224 177.300 -0.244 0.000 1.150 25 P CA 0.563 63.479 63.100 -0.307 0.000 0.843 25 P CB 0.028 31.404 31.700 -0.541 0.000 0.787 26 V N -0.212 119.653 119.914 -0.081 0.000 2.483 26 V HA 0.308 4.429 4.120 0.000 0.000 0.295 26 V C -0.058 176.056 176.094 0.033 0.000 1.035 26 V CA -0.597 61.685 62.300 -0.031 0.000 0.896 26 V CB 2.294 34.115 31.823 -0.002 0.000 0.986 26 V HN -0.314 nan 8.190 nan 0.000 0.447 27 V N 5.354 125.266 119.914 -0.002 0.000 2.623 27 V HA 0.426 4.546 4.120 0.000 0.000 0.304 27 V C -0.731 175.369 176.094 0.010 0.000 1.054 27 V CA -0.638 61.691 62.300 0.047 0.000 0.882 27 V CB 1.893 33.746 31.823 0.050 0.000 1.002 27 V HN 0.664 nan 8.190 nan 0.000 0.424 28 L N 7.080 128.333 121.223 0.050 0.000 2.265 28 L HA 0.748 5.088 4.340 0.000 0.000 0.288 28 L C -0.178 176.739 176.870 0.079 0.000 1.058 28 L CA 0.086 54.939 54.840 0.022 0.000 0.809 28 L CB 1.458 43.528 42.059 0.019 0.000 1.179 28 L HN 0.614 nan 8.230 nan 0.000 0.429 29 V N 4.614 124.588 119.914 0.101 0.000 2.628 29 V HA 0.941 5.061 4.120 0.000 0.000 0.306 29 V C -0.368 175.822 176.094 0.161 0.000 1.045 29 V CA -0.434 61.992 62.300 0.209 0.000 0.905 29 V CB 1.432 33.521 31.823 0.443 0.000 0.997 29 V HN 0.789 nan 8.190 nan 0.000 0.436 30 V N 0.778 120.697 119.914 0.008 0.000 3.159 30 V HA 0.924 5.044 4.120 0.000 0.000 0.308 30 V C 0.862 176.598 176.094 -0.596 0.000 1.190 30 V CA 0.202 62.411 62.300 -0.152 0.000 1.037 30 V CB 1.372 33.133 31.823 -0.102 0.000 1.060 30 V HN 1.058 nan 8.190 nan 0.000 0.437 31 G N 0.054 108.555 108.800 -0.499 0.000 2.411 31 G HA2 0.017 3.977 3.960 0.000 0.000 0.213 31 G HA3 0.017 3.977 3.960 0.000 0.000 0.213 31 G C 0.282 174.999 174.900 -0.304 0.000 1.166 31 G CA 0.927 45.707 45.100 -0.533 0.000 0.802 31 G HN 0.826 nan 8.290 nan 0.000 0.533 32 D N 0.460 120.739 120.400 -0.202 0.000 2.313 32 D HA 0.265 4.905 4.640 0.000 0.000 0.239 32 D C -1.170 175.035 176.300 -0.158 0.000 1.142 32 D CA -2.539 51.373 54.000 -0.147 0.000 0.847 32 D CB 2.145 42.882 40.800 -0.105 0.000 1.082 32 D HN -0.008 nan 8.370 nan 0.000 0.480 33 P HA -0.083 nan 4.420 nan 0.000 0.219 33 P C 1.280 178.443 177.300 -0.229 0.000 1.146 33 P CA 0.749 63.712 63.100 -0.229 0.000 0.808 33 P CB 0.203 31.753 31.700 -0.251 0.000 0.779 34 G N -0.080 108.631 108.800 -0.147 0.000 2.471 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 34 G C 1.903 176.733 174.900 -0.118 0.000 1.125 34 G CA 0.324 45.353 45.100 -0.117 0.000 0.775 34 G HN 0.195 nan 8.290 nan 0.000 0.548 35 R N 0.188 120.616 120.500 -0.120 0.000 2.100 35 R HA 0.112 4.452 4.340 0.000 0.000 0.220 35 R C 2.612 178.839 176.300 -0.122 0.000 1.091 35 R CA 0.766 56.802 56.100 -0.106 0.000 0.986 35 R CB -0.808 29.435 30.300 -0.095 0.000 0.888 35 R HN 0.186 nan 8.270 nan 0.000 0.444 36 V N 1.356 121.183 119.914 -0.145 0.000 2.324 36 V HA -0.275 3.845 4.120 0.000 0.000 0.250 36 V C 1.554 177.532 176.094 -0.194 0.000 1.060 36 V CA 2.284 64.491 62.300 -0.156 0.000 1.042 36 V CB -0.552 31.167 31.823 -0.174 0.000 0.650 36 V HN 0.289 nan 8.190 nan 0.000 0.450 37 D N -0.297 119.980 120.400 -0.205 0.000 2.144 37 D HA -0.127 4.513 4.640 0.000 0.000 0.200 37 D C 2.279 178.461 176.300 -0.197 0.000 0.978 37 D CA 1.137 55.004 54.000 -0.222 0.000 0.833 37 D CB -0.131 40.563 40.800 -0.177 0.000 0.961 37 D HN 0.377 nan 8.370 nan 0.000 0.470 38 K N -0.239 120.075 120.400 -0.143 0.000 2.167 38 K HA 0.127 4.447 4.320 0.000 0.000 0.203 38 K C 2.071 178.604 176.600 -0.111 0.000 1.052 38 K CA 0.261 56.483 56.287 -0.107 0.000 0.956 38 K CB 0.210 32.663 32.500 -0.077 0.000 0.735 38 K HN 0.121 nan 8.250 nan 0.000 0.451 39 I N 1.528 122.023 120.570 -0.124 0.000 2.286 39 I HA -0.263 3.907 4.170 0.000 0.000 0.245 39 I C 2.083 178.118 176.117 -0.137 0.000 1.104 39 I CA 1.138 62.371 61.300 -0.112 0.000 1.397 39 I CB -0.228 37.720 38.000 -0.087 0.000 1.072 39 I HN 0.145 nan 8.210 nan 0.000 0.417 40 K N 0.839 121.109 120.400 -0.217 0.000 2.280 40 K HA -0.086 4.234 4.320 0.000 0.000 0.202 40 K C 1.837 178.297 176.600 -0.233 0.000 1.047 40 K CA 1.111 57.218 56.287 -0.300 0.000 0.942 40 K CB -0.468 31.659 32.500 -0.621 0.000 0.739 40 K HN 0.125 nan 8.250 nan 0.000 0.457 41 V N 2.130 121.925 119.914 -0.200 0.000 2.453 41 V HA -0.175 3.945 4.120 0.000 0.000 0.247 41 V C 2.317 178.435 176.094 0.040 0.000 1.048 41 V CA 1.606 63.880 62.300 -0.044 0.000 1.049 41 V CB 0.261 32.050 31.823 -0.055 0.000 0.672 41 V HN 0.446 nan 8.190 nan 0.000 0.457 42 V N -3.419 116.496 119.914 0.001 0.000 3.461 42 V HA 0.095 4.215 4.120 0.000 0.000 0.267 42 V C 1.155 177.294 176.094 0.075 0.000 1.186 42 V CA -0.537 61.782 62.300 0.032 0.000 1.154 42 V CB -1.493 30.328 31.823 -0.003 0.000 0.802 42 V HN 0.426 nan 8.190 nan 0.000 0.474 43 C N 2.030 121.369 119.300 0.065 0.000 2.649 43 C HA 0.190 4.650 4.460 0.000 0.000 0.377 43 C C 1.948 177.089 174.990 0.253 0.000 1.321 43 C CA 0.123 59.242 59.018 0.170 0.000 2.368 43 C CB 0.563 28.350 27.740 0.079 0.000 2.597 43 C HN 0.573 nan 8.230 nan 0.000 0.678 44 D N 0.390 120.970 120.400 0.300 0.000 2.264 44 D HA -0.008 4.632 4.640 0.000 0.000 0.208 44 D C 0.752 177.129 176.300 0.129 0.000 0.966 44 D CA 1.438 55.545 54.000 0.178 0.000 0.864 44 D CB -0.042 40.832 40.800 0.123 0.000 0.933 44 D HN 0.755 nan 8.370 nan 0.000 0.499 45 S N -1.341 114.463 115.700 0.172 0.000 2.633 45 S HA 0.471 4.941 4.470 0.000 0.000 0.271 45 S C -1.477 173.284 174.600 0.268 0.000 1.112 45 S CA -1.236 57.032 58.200 0.113 0.000 0.828 45 S CB 0.896 64.072 63.200 -0.041 0.000 1.086 45 S HN 0.204 nan 8.310 nan 0.000 0.461 46 Y N -1.573 118.803 120.300 0.126 0.000 2.597 46 Y HA 0.867 5.417 4.550 0.000 0.000 0.340 46 Y C -1.651 174.311 175.900 0.103 0.000 1.097 46 Y CA -1.476 56.690 58.100 0.109 0.000 1.037 46 Y CB 1.154 39.622 38.460 0.013 0.000 1.305 46 Y HN 0.606 nan 8.280 nan 0.000 0.463 47 V N 2.526 122.585 119.914 0.241 0.000 2.443 47 V HA 0.245 4.365 4.120 0.000 0.000 0.293 47 V C -0.907 175.298 176.094 0.185 0.000 1.021 47 V CA -0.887 61.504 62.300 0.151 0.000 0.848 47 V CB 1.327 33.224 31.823 0.123 0.000 0.998 47 V HN 0.779 nan 8.190 nan 0.000 0.424 48 D N 4.149 124.672 120.400 0.206 0.000 2.417 48 D HA 0.208 4.848 4.640 0.000 0.000 0.250 48 D C 0.696 177.054 176.300 0.098 0.000 1.166 48 D CA 0.263 54.354 54.000 0.152 0.000 0.881 48 D CB 2.045 42.937 40.800 0.152 0.000 1.164 48 D HN 0.368 nan 8.370 nan 0.000 0.467 49 L N 0.988 122.258 121.223 0.080 0.000 2.356 49 L HA 0.326 4.667 4.340 0.000 0.000 0.193 49 L C 0.835 177.752 176.870 0.077 0.000 1.087 49 L CA 0.381 55.262 54.840 0.069 0.000 0.817 49 L CB 0.097 42.191 42.059 0.058 0.000 1.035 49 L HN 0.400 nan 8.230 nan 0.000 0.482 50 A N -1.717 121.159 122.820 0.094 0.000 2.601 50 A HA 0.565 4.885 4.320 0.000 0.000 0.291 50 A C -2.220 175.487 177.584 0.205 0.000 1.075 50 A CA -0.262 51.852 52.037 0.128 0.000 0.671 50 A CB 1.440 20.506 19.000 0.110 0.000 1.277 50 A HN 0.067 nan 8.150 nan 0.000 0.417 51 Y N 1.883 122.213 120.300 0.050 0.000 2.400 51 Y HA 0.585 5.135 4.550 0.000 0.000 0.335 51 Y C -0.980 174.955 175.900 0.059 0.000 1.066 51 Y CA -1.611 56.520 58.100 0.051 0.000 1.285 51 Y CB 1.249 39.726 38.460 0.028 0.000 1.103 51 Y HN 0.791 nan 8.280 nan 0.000 0.490 52 N N 4.611 123.492 118.700 0.303 0.000 2.354 52 N HA 0.587 5.327 4.740 0.000 0.000 0.287 52 N C -0.057 175.573 175.510 0.201 0.000 1.016 52 N CA -0.193 52.947 53.050 0.150 0.000 0.871 52 N CB 1.390 39.970 38.487 0.156 0.000 1.299 52 N HN 0.720 nan 8.380 nan 0.000 0.482 53 R N 0.537 121.061 120.500 0.040 0.000 3.772 53 R HA -0.268 4.072 4.340 0.000 0.000 0.480 53 R C 0.527 176.804 176.300 -0.038 0.000 0.241 53 R CA 2.105 58.211 56.100 0.010 0.000 1.508 53 R CB -0.912 29.474 30.300 0.143 0.000 0.956 53 R HN 0.831 nan 8.270 nan 0.000 0.583 54 E N 1.518 121.583 120.200 -0.224 0.000 2.502 54 E HA -0.058 4.292 4.350 0.000 0.000 0.194 54 E C -0.368 176.064 176.600 -0.279 0.000 1.062 54 E CA 0.773 57.004 56.400 -0.281 0.000 0.867 54 E CB 0.116 29.541 29.700 -0.458 0.000 0.888 54 E HN 0.473 nan 8.360 nan 0.000 0.510 55 Y N 1.984 122.401 120.300 0.194 0.000 2.454 55 Y HA 0.335 4.885 4.550 0.000 0.000 0.345 55 Y C 0.274 176.277 175.900 0.171 0.000 0.970 55 Y CA -0.681 57.502 58.100 0.140 0.000 1.204 55 Y CB 0.915 39.444 38.460 0.115 0.000 1.122 55 Y HN -0.174 nan 8.280 nan 0.000 0.514 56 K N 2.009 122.475 120.400 0.110 0.000 2.185 56 K HA 0.596 4.916 4.320 0.000 0.000 0.269 56 K C -0.699 175.901 176.600 0.001 0.000 0.987 56 K CA -0.344 55.903 56.287 -0.068 0.000 0.865 56 K CB 0.820 33.056 32.500 -0.439 0.000 1.090 56 K HN 0.538 nan 8.250 nan 0.000 0.450 57 S N 2.121 117.837 115.700 0.027 0.000 2.482 57 S HA 0.589 5.059 4.470 0.000 0.000 0.303 57 S C -1.384 173.225 174.600 0.015 0.000 1.091 57 S CA -0.702 57.521 58.200 0.037 0.000 1.057 57 S CB 1.695 64.936 63.200 0.068 0.000 1.031 57 S HN 0.364 nan 8.310 nan 0.000 0.485 58 V N 2.635 122.554 119.914 0.008 0.000 2.851 58 V HA 0.387 4.507 4.120 0.000 0.000 0.307 58 V C -0.446 175.649 176.094 0.001 0.000 1.129 58 V CA -0.826 61.483 62.300 0.015 0.000 0.932 58 V CB 2.086 33.888 31.823 -0.036 0.000 1.024 58 V HN 0.869 nan 8.190 nan 0.000 0.426 59 E N 2.348 122.548 120.200 0.001 0.000 2.227 59 E HA 0.451 4.801 4.350 0.000 0.000 0.282 59 E C -1.293 175.180 176.600 -0.211 0.000 1.015 59 E CA -0.315 56.018 56.400 -0.111 0.000 0.823 59 E CB 1.208 30.849 29.700 -0.098 0.000 1.081 59 E HN 0.761 nan 8.360 nan 0.000 0.396 60 C N 4.791 123.822 119.300 -0.449 0.000 2.379 60 C HA 0.404 4.864 4.460 0.000 0.000 0.323 60 C C -0.648 173.861 174.990 -0.801 0.000 1.262 60 C CA -0.732 57.971 59.018 -0.525 0.000 1.581 60 C CB 0.351 27.716 27.740 -0.626 0.000 2.221 60 C HN 0.694 nan 8.230 nan 0.000 0.497 61 H N 2.666 121.606 119.070 -0.217 0.000 2.541 61 H HA 0.403 4.960 4.556 0.000 0.000 0.316 61 H C -1.257 174.077 175.328 0.010 0.000 1.043 61 H CA -0.029 55.940 56.048 -0.132 0.000 1.232 61 H CB 1.329 31.059 29.762 -0.054 0.000 1.406 61 H HN 0.699 nan 8.280 nan 0.000 0.469 62 Y N 2.824 123.084 120.300 -0.066 0.000 2.441 62 Y HA 0.086 4.637 4.550 0.000 0.000 0.334 62 Y C -0.142 175.837 175.900 0.131 0.000 1.061 62 Y CA -1.317 56.819 58.100 0.060 0.000 1.032 62 Y CB 0.976 39.519 38.460 0.138 0.000 1.266 62 Y HN 0.522 nan 8.280 nan 0.000 0.441 63 K N 4.183 124.361 120.400 -0.368 0.000 3.078 63 K HA -0.241 4.079 4.320 0.000 0.000 0.261 63 K C 0.871 177.441 176.600 -0.050 0.000 0.947 63 K CA 1.275 57.404 56.287 -0.264 0.000 0.702 63 K CB -1.817 30.487 32.500 -0.327 0.000 1.318 63 K HN 1.537 nan 8.250 nan 0.000 0.473 64 G N -0.727 108.073 108.800 -0.000 0.000 2.162 64 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 64 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 64 G C -0.007 174.945 174.900 0.087 0.000 0.976 64 G CA 0.635 45.758 45.100 0.038 0.000 0.655 64 G HN 0.368 nan 8.290 nan 0.000 0.533 65 Q N -0.407 119.471 119.800 0.130 0.000 2.297 65 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 65 Q C -0.282 175.788 176.000 0.117 0.000 1.045 65 Q CA -0.668 55.243 55.803 0.180 0.000 0.861 65 Q CB 1.789 30.700 28.738 0.289 0.000 1.344 65 Q HN 0.326 nan 8.270 nan 0.000 0.452 66 K N 1.793 122.253 120.400 0.099 0.000 2.413 66 K HA 0.528 4.849 4.320 0.000 0.000 0.257 66 K C -1.478 175.131 176.600 0.015 0.000 0.946 66 K CA -0.330 55.895 56.287 -0.104 0.000 0.823 66 K CB 0.637 33.120 32.500 -0.028 0.000 1.109 66 K HN 0.515 nan 8.250 nan 0.000 0.427 67 F N 1.558 121.460 119.950 -0.079 0.000 2.631 67 F HA 0.452 4.979 4.527 0.000 0.000 0.308 67 F C -1.420 174.342 175.800 -0.062 0.000 1.097 67 F CA -1.489 56.484 58.000 -0.046 0.000 0.952 67 F CB 0.451 39.447 39.000 -0.006 0.000 1.307 67 F HN 0.137 nan 8.300 nan 0.000 0.450 68 L N 2.296 123.635 121.223 0.192 0.000 2.397 68 L HA 0.424 4.764 4.340 0.000 0.000 0.271 68 L C -0.269 176.714 176.870 0.188 0.000 1.148 68 L CA -0.054 54.854 54.840 0.113 0.000 0.825 68 L CB 1.114 43.224 42.059 0.085 0.000 1.117 68 L HN 0.962 nan 8.230 nan 0.000 0.456 69 C N 4.957 124.320 119.300 0.105 0.000 2.316 69 C HA 0.774 5.234 4.460 0.000 0.000 0.324 69 C C -0.547 174.474 174.990 0.051 0.000 1.226 69 C CA -0.539 58.534 59.018 0.092 0.000 1.450 69 C CB -0.093 27.683 27.740 0.060 0.000 2.123 69 C HN 0.521 nan 8.230 nan 0.000 0.454 70 V N 6.150 126.110 119.914 0.078 0.000 2.680 70 V HA 0.670 4.790 4.120 0.000 0.000 0.309 70 V C 0.228 176.371 176.094 0.083 0.000 1.052 70 V CA -0.336 62.019 62.300 0.092 0.000 0.908 70 V CB 2.179 34.086 31.823 0.141 0.000 1.001 70 V HN 0.932 nan 8.190 nan 0.000 0.431 71 S N 1.305 117.033 115.700 0.045 0.000 2.541 71 S HA 0.498 4.968 4.470 0.000 0.000 0.283 71 S C 0.233 174.872 174.600 0.066 0.000 1.196 71 S CA -0.344 57.824 58.200 -0.053 0.000 1.062 71 S CB 1.049 64.163 63.200 -0.143 0.000 1.009 71 S HN 1.032 nan 8.310 nan 0.000 0.502 72 H N 0.619 119.744 119.070 0.092 0.000 2.827 72 H HA 0.568 5.124 4.556 0.000 0.000 0.269 72 H C 1.052 176.333 175.328 -0.079 0.000 1.031 72 H CA -0.237 55.871 56.048 0.100 0.000 1.202 72 H CB -0.396 29.355 29.762 -0.018 0.000 1.511 72 H HN 1.199 nan 8.280 nan 0.000 0.517 73 G N 0.078 108.784 108.800 -0.157 0.000 2.725 73 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 73 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 73 G C -0.873 174.047 174.900 0.034 0.000 1.357 73 G CA -0.380 44.638 45.100 -0.137 0.000 0.866 73 G HN 0.412 nan 8.290 nan 0.000 0.548 74 V N 1.774 121.677 119.914 -0.019 0.000 2.432 74 V HA 0.710 4.830 4.120 0.000 0.000 0.275 74 V C 1.153 177.259 176.094 0.019 0.000 1.043 74 V CA 1.433 63.737 62.300 0.008 0.000 0.925 74 V CB 0.320 32.112 31.823 -0.052 0.000 0.985 74 V HN 2.758 nan 8.190 nan 0.000 0.466 75 G N 3.948 112.772 108.800 0.041 0.000 2.675 75 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 75 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 75 G C 0.561 175.460 174.900 -0.001 0.000 1.215 75 G CA -0.037 45.077 45.100 0.023 0.000 0.777 75 G HN 1.223 nan 8.290 nan 0.000 0.638 76 S N 0.110 115.812 115.700 0.002 0.000 2.382 76 S HA 0.101 4.571 4.470 0.000 0.000 0.228 76 S C 2.685 177.257 174.600 -0.046 0.000 1.027 76 S CA 2.098 60.291 58.200 -0.012 0.000 0.991 76 S CB -0.316 62.899 63.200 0.025 0.000 0.823 76 S HN 2.236 nan 8.310 nan 0.000 0.469 77 A N 1.708 124.510 122.820 -0.031 0.000 1.929 77 A HA 0.327 4.647 4.320 0.000 0.000 0.216 77 A C 2.349 179.890 177.584 -0.073 0.000 1.176 77 A CA 1.299 53.310 52.037 -0.043 0.000 0.628 77 A CB -1.499 17.489 19.000 -0.020 0.000 0.816 77 A HN 0.642 nan 8.150 nan 0.000 0.444 78 G N -0.644 108.128 108.800 -0.047 0.000 2.464 78 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 78 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 78 G C 1.655 176.539 174.900 -0.028 0.000 1.138 78 G CA 1.321 46.424 45.100 0.004 0.000 0.793 78 G HN 0.878 nan 8.290 nan 0.000 0.539 79 C N -0.091 119.091 119.300 -0.197 0.000 2.464 79 C HA 0.522 4.982 4.460 0.000 0.000 0.278 79 C C 3.119 177.526 174.990 -0.972 0.000 1.375 79 C CA 0.683 59.336 59.018 -0.608 0.000 1.761 79 C CB -0.800 26.447 27.740 -0.822 0.000 1.944 79 C HN 0.434 nan 8.230 nan 0.000 0.509 80 A N 1.256 123.793 122.820 -0.471 0.000 1.972 80 A HA 0.019 4.339 4.320 0.000 0.000 0.219 80 A C 2.380 179.822 177.584 -0.237 0.000 1.169 80 A CA 2.165 54.049 52.037 -0.255 0.000 0.635 80 A CB -0.744 18.195 19.000 -0.103 0.000 0.810 80 A HN 0.525 nan 8.150 nan 0.000 0.446 81 V N -1.188 118.550 119.914 -0.292 0.000 2.379 81 V HA -0.249 3.871 4.120 0.000 0.000 0.245 81 V C 2.666 178.552 176.094 -0.346 0.000 1.044 81 V CA 1.693 63.790 62.300 -0.338 0.000 1.036 81 V CB -0.961 30.550 31.823 -0.520 0.000 0.664 81 V HN 0.821 nan 8.190 nan 0.000 0.453 82 C N 0.428 119.485 119.300 -0.404 0.000 2.436 82 C HA -0.189 4.271 4.460 0.000 0.000 0.277 82 C C 2.602 177.564 174.990 -0.047 0.000 1.241 82 C CA 1.062 59.910 59.018 -0.283 0.000 1.721 82 C CB -1.191 26.451 27.740 -0.163 0.000 2.043 82 C HN 0.542 nan 8.230 nan 0.000 0.472 83 F N 1.287 121.212 119.950 -0.042 0.000 2.186 83 F HA 0.015 4.543 4.527 0.000 0.000 0.299 83 F C 2.601 178.373 175.800 -0.048 0.000 1.090 83 F CA 1.190 59.167 58.000 -0.039 0.000 1.307 83 F CB -1.320 37.649 39.000 -0.051 0.000 1.019 83 F HN 0.308 nan 8.300 nan 0.000 0.489 84 E N 0.440 120.695 120.200 0.092 0.000 2.106 84 E HA -0.168 4.182 4.350 0.000 0.000 0.192 84 E C 2.071 178.680 176.600 0.015 0.000 0.984 84 E CA 0.948 57.367 56.400 0.033 0.000 0.806 84 E CB -0.237 29.454 29.700 -0.015 0.000 0.750 84 E HN 0.540 nan 8.360 nan 0.000 0.458 85 E N 0.389 120.586 120.200 -0.006 0.000 2.107 85 E HA -0.074 4.276 4.350 0.000 0.000 0.191 85 E C 2.308 178.918 176.600 0.015 0.000 0.982 85 E CA 0.369 56.765 56.400 -0.007 0.000 0.809 85 E CB 0.053 29.731 29.700 -0.035 0.000 0.756 85 E HN 0.151 nan 8.360 nan 0.000 0.459 86 L N 0.243 121.493 121.223 0.045 0.000 1.976 86 L HA -0.242 4.098 4.340 0.000 0.000 0.209 86 L C 2.642 179.529 176.870 0.028 0.000 1.071 86 L CA 0.995 55.866 54.840 0.052 0.000 0.746 86 L CB -0.508 41.610 42.059 0.099 0.000 0.890 86 L HN 0.309 nan 8.230 nan 0.000 0.432 87 C N -0.591 118.731 119.300 0.035 0.000 2.413 87 C HA -0.183 4.277 4.460 0.000 0.000 0.277 87 C C 2.721 177.712 174.990 0.001 0.000 1.265 87 C CA 0.683 59.707 59.018 0.010 0.000 1.752 87 C CB -0.905 26.845 27.740 0.016 0.000 1.998 87 C HN 0.521 nan 8.230 nan 0.000 0.489 88 Q N 0.104 119.907 119.800 0.005 0.000 2.472 88 Q HA 0.028 4.368 4.340 0.000 0.000 0.208 88 Q C 0.736 176.734 176.000 -0.002 0.000 0.958 88 Q CA 0.607 56.409 55.803 -0.001 0.000 0.932 88 Q CB 0.009 28.746 28.738 -0.001 0.000 1.007 88 Q HN 0.716 nan 8.270 nan 0.000 0.508 89 N N -1.380 117.319 118.700 -0.002 0.000 2.299 89 N HA 0.142 4.882 4.740 0.000 0.000 0.246 89 N C 0.240 175.744 175.510 -0.009 0.000 1.254 89 N CA 0.646 53.694 53.050 -0.003 0.000 0.879 89 N CB 1.974 40.462 38.487 0.002 0.000 1.214 89 N HN 0.265 nan 8.380 nan 0.000 0.510 90 G N 0.331 109.119 108.800 -0.019 0.000 2.296 90 G HA2 -0.174 3.786 3.960 0.000 0.000 0.188 90 G HA3 -0.174 3.786 3.960 0.000 0.000 0.188 90 G C 0.241 175.100 174.900 -0.068 0.000 1.000 90 G CA -0.095 44.983 45.100 -0.036 0.000 0.672 90 G HN 0.472 nan 8.290 nan 0.000 0.483 91 A N 0.041 122.828 122.820 -0.055 0.000 2.498 91 A HA 0.694 5.014 4.320 0.000 0.000 0.239 91 A C 1.040 178.554 177.584 -0.118 0.000 1.068 91 A CA 1.489 53.477 52.037 -0.082 0.000 0.766 91 A CB 0.582 19.558 19.000 -0.041 0.000 1.003 91 A HN 0.298 nan 8.150 nan 0.000 0.497 92 K N 0.334 120.617 120.400 -0.196 0.000 2.436 92 K HA 0.346 4.666 4.320 0.000 0.000 0.198 92 K C -0.647 175.881 176.600 -0.121 0.000 1.174 92 K CA 0.602 56.759 56.287 -0.216 0.000 0.951 92 K CB 0.953 33.120 32.500 -0.555 0.000 1.040 92 K HN 0.465 nan 8.250 nan 0.000 0.536 93 V N 1.741 121.581 119.914 -0.123 0.000 2.733 93 V HA 0.453 4.573 4.120 0.000 0.000 0.306 93 V C -1.189 174.858 176.094 -0.078 0.000 1.084 93 V CA -0.794 61.470 62.300 -0.061 0.000 0.905 93 V CB 2.090 33.907 31.823 -0.010 0.000 1.010 93 V HN 0.003 nan 8.190 nan 0.000 0.424 94 I N 5.555 126.071 120.570 -0.091 0.000 2.447 94 I HA 0.532 4.702 4.170 0.000 0.000 0.287 94 I C -0.827 175.219 176.117 -0.118 0.000 1.023 94 I CA -0.387 60.846 61.300 -0.111 0.000 1.083 94 I CB 2.011 39.908 38.000 -0.173 0.000 1.245 94 I HN 0.426 nan 8.210 nan 0.000 0.434 95 I N 5.857 126.372 120.570 -0.093 0.000 2.354 95 I HA 0.384 4.554 4.170 0.000 0.000 0.292 95 I C 0.158 176.245 176.117 -0.050 0.000 0.989 95 I CA -0.605 60.647 61.300 -0.080 0.000 1.188 95 I CB 1.660 39.608 38.000 -0.087 0.000 1.342 95 I HN 0.536 nan 8.210 nan 0.000 0.457 96 R N 5.973 126.450 120.500 -0.038 0.000 2.202 96 R HA 0.663 5.003 4.340 0.000 0.000 0.334 96 R C -0.800 175.521 176.300 0.035 0.000 1.036 96 R CA -0.338 55.783 56.100 0.034 0.000 0.878 96 R CB 0.995 31.322 30.300 0.045 0.000 1.067 96 R HN 0.727 nan 8.270 nan 0.000 0.457 97 A N 3.590 126.434 122.820 0.040 0.000 2.252 97 A HA 0.668 4.988 4.320 0.000 0.000 0.309 97 A C -0.179 177.428 177.584 0.039 0.000 1.285 97 A CA -0.088 51.961 52.037 0.019 0.000 0.900 97 A CB 1.187 20.181 19.000 -0.009 0.000 1.157 97 A HN 0.929 nan 8.150 nan 0.000 0.536 98 G N 0.031 108.856 108.800 0.041 0.000 2.870 98 G HA2 0.582 4.542 3.960 0.000 0.000 0.299 98 G HA3 0.582 4.542 3.960 0.000 0.000 0.299 98 G C -0.932 173.989 174.900 0.035 0.000 1.324 98 G CA -0.218 44.913 45.100 0.051 0.000 0.808 98 G HN 0.821 nan 8.290 nan 0.000 0.535 99 S N -1.638 114.086 115.700 0.040 0.000 2.532 99 S HA 0.743 5.213 4.470 0.000 0.000 0.301 99 S C -0.306 174.320 174.600 0.045 0.000 1.083 99 S CA -0.165 58.055 58.200 0.034 0.000 1.025 99 S CB 0.619 63.834 63.200 0.025 0.000 1.056 99 S HN 1.565 nan 8.310 nan 0.000 0.494 100 C N 1.475 120.797 119.300 0.037 0.000 3.332 100 C HA 1.013 5.473 4.460 0.000 0.000 0.329 100 C C 0.163 175.166 174.990 0.021 0.000 1.434 100 C CA -0.502 58.536 59.018 0.033 0.000 1.314 100 C CB 0.688 28.443 27.740 0.024 0.000 1.664 100 C HN 0.927 nan 8.230 nan 0.000 0.457 101 G N 0.407 109.211 108.800 0.007 0.000 2.473 101 G HA2 0.611 4.571 3.960 0.000 0.000 0.321 101 G HA3 0.611 4.571 3.960 0.000 0.000 0.321 101 G C -0.902 173.979 174.900 -0.030 0.000 1.200 101 G CA -0.234 44.858 45.100 -0.014 0.000 0.963 101 G HN 1.227 nan 8.290 nan 0.000 0.483 102 S N -0.133 115.541 115.700 -0.044 0.000 2.513 102 S HA 0.317 4.787 4.470 0.000 0.000 0.276 102 S C 1.045 175.611 174.600 -0.055 0.000 1.254 102 S CA -0.691 57.469 58.200 -0.066 0.000 1.053 102 S CB 0.480 63.630 63.200 -0.084 0.000 0.958 102 S HN 0.408 nan 8.310 nan 0.000 0.491 103 L N 3.688 124.877 121.223 -0.056 0.000 2.693 103 L HA 0.291 4.631 4.340 0.000 0.000 0.235 103 L C 0.254 177.098 176.870 -0.043 0.000 1.127 103 L CA 0.078 54.897 54.840 -0.034 0.000 0.914 103 L CB 0.139 42.193 42.059 -0.008 0.000 1.193 103 L HN 0.531 nan 8.230 nan 0.000 0.502 104 Q N 0.793 120.546 119.800 -0.077 0.000 2.965 104 Q HA 0.362 4.702 4.340 0.000 0.000 0.288 104 Q C -2.492 173.451 176.000 -0.094 0.000 0.974 104 Q CA -1.710 54.044 55.803 -0.082 0.000 0.849 104 Q CB 1.106 29.783 28.738 -0.102 0.000 1.280 104 Q HN 0.038 nan 8.270 nan 0.000 0.441 105 P HA 0.179 nan 4.420 nan 0.000 0.274 105 P C 0.037 177.312 177.300 -0.042 0.000 1.231 105 P CA 0.093 63.160 63.100 -0.056 0.000 0.790 105 P CB 0.810 32.487 31.700 -0.038 0.000 0.951 106 D N -1.130 119.250 120.400 -0.033 0.000 2.876 106 D HA -0.153 4.488 4.640 0.000 0.000 0.196 106 D C 0.263 176.554 176.300 -0.015 0.000 1.014 106 D CA 0.909 54.900 54.000 -0.015 0.000 1.012 106 D CB -0.986 39.809 40.800 -0.008 0.000 1.080 106 D HN 0.259 nan 8.370 nan 0.000 0.438 107 L N -0.403 120.785 121.223 -0.058 0.000 3.610 107 L HA 0.362 4.703 4.340 0.000 0.000 0.178 107 L C -0.232 176.491 176.870 -0.244 0.000 1.158 107 L CA 0.048 54.840 54.840 -0.080 0.000 0.852 107 L CB 0.099 42.105 42.059 -0.089 0.000 1.595 107 L HN -0.079 nan 8.230 nan 0.000 0.621 108 I N 1.758 122.045 120.570 -0.472 0.000 2.389 108 I HA 0.102 4.272 4.170 0.000 0.000 0.295 108 I C -0.123 175.840 176.117 -0.256 0.000 1.117 108 I CA 0.312 61.227 61.300 -0.641 0.000 1.317 108 I CB 0.135 37.730 38.000 -0.676 0.000 1.431 108 I HN 0.126 nan 8.210 nan 0.000 0.521 109 K N 5.140 125.460 120.400 -0.133 0.000 2.168 109 K HA 0.449 4.769 4.320 0.000 0.000 0.239 109 K C 0.096 176.690 176.600 -0.011 0.000 0.999 109 K CA -0.891 55.371 56.287 -0.042 0.000 0.900 109 K CB 0.892 33.395 32.500 0.005 0.000 1.111 109 K HN 0.342 nan 8.250 nan 0.000 0.452 110 R N 0.507 121.009 120.500 0.002 0.000 2.523 110 R HA -0.008 4.332 4.340 0.000 0.000 0.281 110 R C 0.444 176.767 176.300 0.038 0.000 0.969 110 R CA 1.902 58.012 56.100 0.017 0.000 1.093 110 R CB -0.385 29.927 30.300 0.020 0.000 0.917 110 R HN 0.871 nan 8.270 nan 0.000 0.408 111 G N 3.032 111.856 108.800 0.040 0.000 2.317 111 G HA2 -0.244 3.716 3.960 0.000 0.000 0.227 111 G HA3 -0.244 3.716 3.960 0.000 0.000 0.227 111 G C -0.213 174.724 174.900 0.061 0.000 1.042 111 G CA 0.114 45.246 45.100 0.054 0.000 0.623 111 G HN 0.660 nan 8.290 nan 0.000 0.509 112 D N 1.057 121.507 120.400 0.083 0.000 2.449 112 D HA 0.419 5.059 4.640 0.000 0.000 0.236 112 D C 0.932 177.305 176.300 0.123 0.000 1.149 112 D CA 0.445 54.535 54.000 0.149 0.000 0.878 112 D CB 0.701 41.630 40.800 0.215 0.000 1.198 112 D HN 0.446 nan 8.370 nan 0.000 0.446 113 I N 1.077 121.735 120.570 0.146 0.000 2.437 113 I HA 0.259 4.429 4.170 0.000 0.000 0.298 113 I C -0.081 176.130 176.117 0.158 0.000 0.984 113 I CA -0.651 60.709 61.300 0.100 0.000 1.214 113 I CB 1.806 39.830 38.000 0.039 0.000 1.365 113 I HN 0.188 nan 8.210 nan 0.000 0.469 114 C N 7.288 126.655 119.300 0.113 0.000 2.431 114 C HA 0.596 5.056 4.460 0.000 0.000 0.321 114 C C -0.371 174.670 174.990 0.085 0.000 1.202 114 C CA -0.493 58.605 59.018 0.133 0.000 1.398 114 C CB 0.358 28.167 27.740 0.116 0.000 2.047 114 C HN 0.646 nan 8.230 nan 0.000 0.465 115 I N 5.529 126.151 120.570 0.086 0.000 2.330 115 I HA 0.343 4.513 4.170 0.000 0.000 0.289 115 I C -0.053 176.181 176.117 0.195 0.000 1.001 115 I CA -0.059 61.284 61.300 0.072 0.000 1.193 115 I CB 0.832 38.799 38.000 -0.054 0.000 1.345 115 I HN 0.558 nan 8.210 nan 0.000 0.461 116 C N 5.367 124.774 119.300 0.179 0.000 2.358 116 C HA 0.258 4.718 4.460 0.000 0.000 0.342 116 C C 1.661 176.740 174.990 0.149 0.000 1.234 116 C CA -0.685 58.426 59.018 0.155 0.000 1.969 116 C CB 0.863 28.643 27.740 0.067 0.000 2.346 116 C HN 0.814 nan 8.230 nan 0.000 0.525 117 N N 1.590 120.283 118.700 -0.012 0.000 2.432 117 N HA 0.143 4.883 4.740 0.000 0.000 0.174 117 N C 0.162 175.588 175.510 -0.139 0.000 1.037 117 N CA 0.433 53.344 53.050 -0.232 0.000 0.892 117 N CB 0.302 38.447 38.487 -0.569 0.000 1.049 117 N HN 0.715 nan 8.380 nan 0.000 0.442 118 A N -0.201 122.563 122.820 -0.093 0.000 2.564 118 A HA 0.873 5.193 4.320 0.000 0.000 0.288 118 A C -1.599 175.947 177.584 -0.064 0.000 1.164 118 A CA -0.257 51.730 52.037 -0.084 0.000 0.712 118 A CB 1.558 20.498 19.000 -0.099 0.000 1.303 118 A HN 0.448 nan 8.150 nan 0.000 0.418 119 A N -0.359 122.419 122.820 -0.069 0.000 2.547 119 A HA 0.633 4.953 4.320 0.000 0.000 0.297 119 A C -0.969 176.555 177.584 -0.100 0.000 1.056 119 A CA -0.421 51.571 52.037 -0.075 0.000 0.688 119 A CB 0.984 19.954 19.000 -0.050 0.000 1.282 119 A HN 1.470 nan 8.150 nan 0.000 0.400 120 V N 2.177 121.993 119.914 -0.164 0.000 2.572 120 V HA 0.158 4.278 4.120 0.000 0.000 0.291 120 V C 0.842 176.864 176.094 -0.120 0.000 1.039 120 V CA 0.223 62.382 62.300 -0.234 0.000 1.055 120 V CB 0.674 32.151 31.823 -0.576 0.000 0.969 120 V HN 0.798 nan 8.190 nan 0.000 0.482 121 R N 3.297 123.778 120.500 -0.031 0.000 3.657 121 R HA 0.166 4.506 4.340 0.000 0.000 0.220 121 R C 0.390 176.805 176.300 0.191 0.000 1.548 121 R CA -0.027 56.119 56.100 0.076 0.000 1.465 121 R CB 0.022 30.357 30.300 0.057 0.000 1.330 121 R HN 0.722 nan 8.270 nan 0.000 0.707 122 E N 2.453 122.707 120.200 0.089 0.000 2.462 122 E HA -0.016 4.334 4.350 0.000 0.000 0.255 122 E C -0.512 176.137 176.600 0.081 0.000 1.311 122 E CA -0.296 56.158 56.400 0.090 0.000 1.629 122 E CB 0.080 29.822 29.700 0.069 0.000 1.510 122 E HN 0.442 nan 8.360 nan 0.000 0.438 123 D N -0.829 119.647 120.400 0.128 0.000 2.784 123 D HA 0.234 4.874 4.640 0.000 0.000 0.256 123 D C 0.643 177.006 176.300 0.105 0.000 1.129 123 D CA -0.651 53.413 54.000 0.107 0.000 1.102 123 D CB 0.805 41.673 40.800 0.115 0.000 1.330 123 D HN 0.038 nan 8.370 nan 0.000 0.626 124 R N -0.737 119.825 120.500 0.103 0.000 2.320 124 R HA 0.205 4.545 4.340 0.000 0.000 0.193 124 R C 1.889 178.267 176.300 0.130 0.000 0.885 124 R CA 0.779 56.926 56.100 0.078 0.000 1.085 124 R CB -0.851 29.461 30.300 0.021 0.000 1.253 124 R HN 0.266 nan 8.270 nan 0.000 0.636 125 V N 1.072 121.036 119.914 0.083 0.000 2.282 125 V HA -0.255 3.865 4.120 0.000 0.000 0.249 125 V C 1.963 178.082 176.094 0.041 0.000 1.057 125 V CA 2.895 65.222 62.300 0.045 0.000 1.032 125 V CB -0.577 31.255 31.823 0.015 0.000 0.645 125 V HN 0.652 nan 8.190 nan 0.000 0.447 126 S N -0.818 114.912 115.700 0.050 0.000 2.370 126 S HA -0.319 4.151 4.470 0.000 0.000 0.226 126 S C 1.933 176.469 174.600 -0.107 0.000 1.033 126 S CA 1.924 60.102 58.200 -0.037 0.000 1.011 126 S CB -1.043 62.121 63.200 -0.060 0.000 0.852 126 S HN 0.826 nan 8.310 nan 0.000 0.457 127 H N 1.032 120.093 119.070 -0.015 0.000 2.491 127 H HA 0.157 4.713 4.556 0.000 0.000 0.290 127 H C 1.693 176.988 175.328 -0.054 0.000 1.050 127 H CA 1.299 57.334 56.048 -0.021 0.000 1.309 127 H CB -0.104 29.661 29.762 0.005 0.000 1.392 127 H HN 0.429 nan 8.280 nan 0.000 0.554 128 L N 0.563 121.821 121.223 0.058 0.000 2.591 128 L HA 0.028 4.368 4.340 0.000 0.000 0.228 128 L C 1.702 178.534 176.870 -0.063 0.000 1.133 128 L CA 0.149 54.986 54.840 -0.004 0.000 0.880 128 L CB 0.183 42.245 42.059 0.005 0.000 1.033 128 L HN 0.162 nan 8.230 nan 0.000 0.450 129 L N -1.176 119.990 121.223 -0.095 0.000 2.500 129 L HA 0.300 4.640 4.340 0.000 0.000 0.219 129 L C -0.054 176.678 176.870 -0.229 0.000 1.057 129 L CA 0.145 54.901 54.840 -0.141 0.000 0.854 129 L CB 0.884 42.869 42.059 -0.124 0.000 1.078 129 L HN 0.058 nan 8.230 nan 0.000 0.480 130 I N -1.492 118.919 120.570 -0.264 0.000 2.775 130 I HA 0.301 4.471 4.170 0.000 0.000 0.295 130 I C -0.401 175.561 176.117 -0.259 0.000 1.287 130 I CA -0.661 60.423 61.300 -0.360 0.000 1.029 130 I CB 1.425 39.131 38.000 -0.490 0.000 1.282 130 I HN 0.006 nan 8.210 nan 0.000 0.426 131 H N 5.013 124.051 119.070 -0.053 0.000 3.181 131 H HA -0.055 4.501 4.556 0.000 0.000 0.316 131 H C 1.237 176.583 175.328 0.031 0.000 0.995 131 H CA 1.214 57.274 56.048 0.020 0.000 1.332 131 H CB 0.305 30.092 29.762 0.043 0.000 1.245 131 H HN 0.886 nan 8.280 nan 0.000 0.592 132 G N 2.581 111.505 108.800 0.206 0.000 2.470 132 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 132 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 132 G C 1.125 176.106 174.900 0.135 0.000 1.121 132 G CA 0.490 45.686 45.100 0.159 0.000 0.766 132 G HN 0.546 nan 8.290 nan 0.000 0.553 133 D N -0.622 119.874 120.400 0.160 0.000 2.312 133 D HA 0.002 4.642 4.640 0.000 0.000 0.211 133 D C 0.528 176.897 176.300 0.115 0.000 0.964 133 D CA -0.075 53.996 54.000 0.117 0.000 0.877 133 D CB -0.048 40.808 40.800 0.094 0.000 0.924 133 D HN 0.288 nan 8.370 nan 0.000 0.515 134 F N 2.435 122.386 119.950 0.002 0.000 2.443 134 F HA 0.216 4.743 4.527 0.000 0.000 0.353 134 F C -1.868 173.906 175.800 -0.043 0.000 1.101 134 F CA -2.108 55.882 58.000 -0.017 0.000 1.226 134 F CB 0.710 39.700 39.000 -0.017 0.000 1.140 134 F HN -0.192 nan 8.300 nan 0.000 0.557 135 P HA 0.197 nan 4.420 nan 0.000 0.280 135 P C -1.497 175.748 177.300 -0.093 0.000 1.244 135 P CA -0.414 62.545 63.100 -0.236 0.000 0.784 135 P CB 1.143 32.647 31.700 -0.327 0.000 0.913 136 A N 3.480 126.281 122.820 -0.031 0.000 2.343 136 A HA 0.463 4.784 4.320 0.000 0.000 0.305 136 A C -0.259 177.292 177.584 -0.055 0.000 1.308 136 A CA -0.389 51.642 52.037 -0.010 0.000 0.949 136 A CB -0.225 18.767 19.000 -0.013 0.000 1.148 136 A HN 0.471 nan 8.150 nan 0.000 0.545 137 V N 3.182 123.063 119.914 -0.055 0.000 2.760 137 V HA 0.765 4.885 4.120 0.000 0.000 0.309 137 V C 0.594 176.650 176.094 -0.063 0.000 1.077 137 V CA 0.218 62.469 62.300 -0.083 0.000 0.910 137 V CB 1.934 33.685 31.823 -0.121 0.000 1.008 137 V HN 1.156 nan 8.190 nan 0.000 0.424 138 G N 3.128 111.884 108.800 -0.072 0.000 2.616 138 G HA2 0.274 4.234 3.960 0.000 0.000 0.268 138 G HA3 0.274 4.234 3.960 0.000 0.000 0.268 138 G C -0.471 174.402 174.900 -0.044 0.000 1.213 138 G CA -0.304 44.767 45.100 -0.048 0.000 0.926 138 G HN 0.794 nan 8.290 nan 0.000 0.523 139 D N -0.560 119.833 120.400 -0.011 0.000 2.256 139 D HA 0.328 4.969 4.640 0.000 0.000 0.250 139 D C 1.420 177.741 176.300 0.035 0.000 1.093 139 D CA -0.183 53.819 54.000 0.004 0.000 0.882 139 D CB 0.986 41.795 40.800 0.016 0.000 1.185 139 D HN 0.205 nan 8.370 nan 0.000 0.437 140 F N 2.647 122.611 119.950 0.023 0.000 2.186 140 F HA -0.106 4.421 4.527 0.000 0.000 0.299 140 F C 1.984 177.855 175.800 0.119 0.000 1.090 140 F CA 1.625 59.666 58.000 0.069 0.000 1.307 140 F CB -0.916 38.098 39.000 0.023 0.000 1.019 140 F HN 0.495 nan 8.300 nan 0.000 0.489 141 D N 0.089 120.529 120.400 0.066 0.000 2.104 141 D HA -0.155 4.486 4.640 0.000 0.000 0.194 141 D C 2.144 178.477 176.300 0.054 0.000 0.994 141 D CA 1.951 55.982 54.000 0.051 0.000 0.830 141 D CB -0.209 40.610 40.800 0.032 0.000 0.959 141 D HN 0.191 nan 8.370 nan 0.000 0.452 142 V N -0.048 119.903 119.914 0.062 0.000 2.307 142 V HA -0.238 3.882 4.120 0.000 0.000 0.245 142 V C 1.976 178.109 176.094 0.065 0.000 1.045 142 V CA 1.810 64.138 62.300 0.047 0.000 1.024 142 V CB -0.852 30.991 31.823 0.034 0.000 0.651 142 V HN 0.345 nan 8.190 nan 0.000 0.449 143 Y N 1.382 121.668 120.300 -0.024 0.000 2.097 143 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 143 Y C 2.573 178.461 175.900 -0.019 0.000 1.152 143 Y CA 2.307 60.394 58.100 -0.022 0.000 1.136 143 Y CB -0.498 37.950 38.460 -0.021 0.000 0.975 143 Y HN 0.378 nan 8.280 nan 0.000 0.498 144 D N -1.038 119.367 120.400 0.008 0.000 2.144 144 D HA -0.177 4.463 4.640 0.000 0.000 0.199 144 D C 1.706 177.943 176.300 -0.105 0.000 0.984 144 D CA 1.991 55.940 54.000 -0.084 0.000 0.834 144 D CB 0.032 40.861 40.800 0.048 0.000 0.955 144 D HN 0.465 nan 8.370 nan 0.000 0.465 145 T N 1.352 115.872 114.554 -0.057 0.000 2.674 145 T HA -0.130 4.220 4.350 0.000 0.000 0.265 145 T C 2.192 176.843 174.700 -0.082 0.000 1.039 145 T CA 0.798 62.866 62.100 -0.054 0.000 1.150 145 T CB -0.394 68.456 68.868 -0.029 0.000 0.864 145 T HN 0.159 nan 8.240 nan 0.000 0.427 146 L N 1.212 122.374 121.223 -0.101 0.000 2.013 146 L HA -0.204 4.136 4.340 0.000 0.000 0.212 146 L C 2.709 179.487 176.870 -0.154 0.000 1.073 146 L CA 1.314 56.084 54.840 -0.117 0.000 0.753 146 L CB -0.589 41.400 42.059 -0.116 0.000 0.890 146 L HN 0.305 nan 8.230 nan 0.000 0.432 147 N N -0.105 118.449 118.700 -0.244 0.000 2.166 147 N HA -0.206 4.534 4.740 0.000 0.000 0.186 147 N C 1.838 177.259 175.510 -0.148 0.000 1.019 147 N CA 1.281 54.183 53.050 -0.246 0.000 0.856 147 N CB -0.035 38.221 38.487 -0.385 0.000 0.993 147 N HN 0.232 nan 8.380 nan 0.000 0.426 148 K N 0.224 120.555 120.400 -0.116 0.000 2.288 148 K HA 0.082 4.402 4.320 0.000 0.000 0.201 148 K C 2.035 178.602 176.600 -0.056 0.000 1.048 148 K CA 0.428 56.670 56.287 -0.074 0.000 0.956 148 K CB -0.004 32.463 32.500 -0.056 0.000 0.746 148 K HN 0.139 nan 8.250 nan 0.000 0.461 149 C N -0.649 118.616 119.300 -0.058 0.000 2.486 149 C HA 0.118 4.578 4.460 0.000 0.000 0.279 149 C C 2.628 177.595 174.990 -0.039 0.000 1.302 149 C CA 0.611 59.607 59.018 -0.037 0.000 1.720 149 C CB -0.635 27.088 27.740 -0.030 0.000 2.030 149 C HN 0.578 nan 8.230 nan 0.000 0.490 150 A N -0.179 122.606 122.820 -0.059 0.000 1.908 150 A HA -0.275 4.045 4.320 0.000 0.000 0.218 150 A C 2.042 179.595 177.584 -0.053 0.000 1.181 150 A CA 1.774 53.776 52.037 -0.059 0.000 0.627 150 A CB -0.655 18.298 19.000 -0.078 0.000 0.818 150 A HN 0.733 nan 8.150 nan 0.000 0.445 151 Q N -0.806 118.958 119.800 -0.059 0.000 2.084 151 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 151 Q C 2.030 178.009 176.000 -0.034 0.000 0.978 151 Q CA 1.610 57.383 55.803 -0.050 0.000 0.844 151 Q CB -0.144 28.562 28.738 -0.054 0.000 0.898 151 Q HN 0.772 nan 8.270 nan 0.000 0.426 152 E N -0.187 119.995 120.200 -0.029 0.000 2.160 152 E HA -0.189 4.161 4.350 0.000 0.000 0.195 152 E C 1.046 177.640 176.600 -0.011 0.000 0.991 152 E CA 0.698 57.087 56.400 -0.017 0.000 0.810 152 E CB 0.162 29.855 29.700 -0.012 0.000 0.742 152 E HN 0.164 nan 8.360 nan 0.000 0.466 153 L N 0.830 122.045 121.223 -0.013 0.000 2.592 153 L HA 0.074 4.415 4.340 0.000 0.000 0.227 153 L C 0.044 176.907 176.870 -0.012 0.000 1.127 153 L CA 0.338 55.174 54.840 -0.007 0.000 0.884 153 L CB -0.416 41.639 42.059 -0.006 0.000 1.065 153 L HN 0.058 nan 8.230 nan 0.000 0.457 154 N N -0.138 118.550 118.700 -0.019 0.000 2.716 154 N HA -0.172 4.568 4.740 0.000 0.000 0.250 154 N C -0.375 175.120 175.510 -0.025 0.000 1.033 154 N CA 0.442 53.479 53.050 -0.021 0.000 0.727 154 N CB -1.169 37.312 38.487 -0.011 0.000 0.950 154 N HN 0.061 nan 8.380 nan 0.000 0.541 155 V N 1.258 121.151 119.914 -0.036 0.000 2.328 155 V HA 0.283 4.403 4.120 0.000 0.000 0.278 155 V C -1.823 174.234 176.094 -0.061 0.000 1.021 155 V CA -1.366 60.908 62.300 -0.043 0.000 0.838 155 V CB 1.694 33.488 31.823 -0.047 0.000 0.999 155 V HN -0.029 nan 8.190 nan 0.000 0.447 156 P HA 0.222 nan 4.420 nan 0.000 0.267 156 P C -0.664 176.562 177.300 -0.123 0.000 1.205 156 P CA 0.214 63.243 63.100 -0.118 0.000 0.765 156 P CB 0.697 32.327 31.700 -0.116 0.000 0.828 157 V N 0.555 120.364 119.914 -0.175 0.000 2.962 157 V HA 0.620 4.740 4.120 0.000 0.000 0.313 157 V C -0.678 175.287 176.094 -0.216 0.000 1.099 157 V CA -1.025 61.211 62.300 -0.107 0.000 0.971 157 V CB 1.722 33.507 31.823 -0.064 0.000 1.028 157 V HN 0.170 nan 8.190 nan 0.000 0.430 158 F N 1.235 121.182 119.950 -0.005 0.000 2.403 158 F HA 0.613 5.140 4.527 0.000 0.000 0.326 158 F C 0.532 176.348 175.800 0.026 0.000 1.081 158 F CA -0.189 57.817 58.000 0.011 0.000 1.041 158 F CB 1.656 40.665 39.000 0.015 0.000 1.234 158 F HN 0.622 nan 8.300 nan 0.000 0.503 159 N N 0.016 118.863 118.700 0.244 0.000 2.314 159 N HA 0.798 5.538 4.740 0.000 0.000 0.304 159 N C -0.458 175.168 175.510 0.193 0.000 1.073 159 N CA -0.671 52.514 53.050 0.224 0.000 0.822 159 N CB 2.155 40.797 38.487 0.258 0.000 1.280 159 N HN 0.827 nan 8.380 nan 0.000 0.489 160 G N 0.147 109.040 108.800 0.154 0.000 2.340 160 G HA2 0.287 4.247 3.960 0.000 0.000 0.299 160 G HA3 0.287 4.247 3.960 0.000 0.000 0.299 160 G C -1.630 173.292 174.900 0.037 0.000 1.291 160 G CA -0.820 44.329 45.100 0.082 0.000 0.841 160 G HN 0.410 nan 8.290 nan 0.000 0.500 161 I N 1.212 121.786 120.570 0.006 0.000 2.428 161 I HA 0.449 4.619 4.170 0.000 0.000 0.289 161 I C 0.537 176.637 176.117 -0.029 0.000 1.019 161 I CA -0.354 60.931 61.300 -0.025 0.000 1.351 161 I CB 1.696 39.672 38.000 -0.040 0.000 1.412 161 I HN 0.345 nan 8.210 nan 0.000 0.513 162 S N 5.116 120.792 115.700 -0.040 0.000 2.462 162 S HA 0.448 4.918 4.470 0.000 0.000 0.294 162 S C -0.502 174.047 174.600 -0.085 0.000 1.144 162 S CA -0.626 57.549 58.200 -0.041 0.000 1.088 162 S CB 1.182 64.371 63.200 -0.018 0.000 1.009 162 S HN 0.310 nan 8.310 nan 0.000 0.484 163 V N 5.248 125.107 119.914 -0.091 0.000 2.408 163 V HA 0.279 4.399 4.120 0.000 0.000 0.267 163 V C 0.080 176.132 176.094 -0.071 0.000 1.047 163 V CA -0.264 61.948 62.300 -0.147 0.000 0.937 163 V CB 1.042 32.793 31.823 -0.120 0.000 0.999 163 V HN 0.923 nan 8.190 nan 0.000 0.472 164 S N 4.074 119.734 115.700 -0.067 0.000 2.464 164 S HA 0.321 4.791 4.470 0.000 0.000 0.313 164 S C 0.131 174.736 174.600 0.009 0.000 1.078 164 S CA -0.184 58.009 58.200 -0.011 0.000 1.096 164 S CB 0.854 64.055 63.200 0.002 0.000 1.032 164 S HN 0.750 nan 8.310 nan 0.000 0.498 165 S N 2.487 118.202 115.700 0.026 0.000 2.501 165 S HA 0.448 4.918 4.470 0.000 0.000 0.301 165 S C -0.418 174.214 174.600 0.053 0.000 1.096 165 S CA -0.772 57.453 58.200 0.043 0.000 1.063 165 S CB 0.710 63.937 63.200 0.046 0.000 1.042 165 S HN 0.528 nan 8.310 nan 0.000 0.494 169 Y N 4.413 124.796 120.300 0.138 0.000 2.504 169 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 169 Y C -1.973 173.941 175.900 0.024 0.000 0.974 169 Y CA -2.946 55.192 58.100 0.064 0.000 1.232 169 Y CB -0.019 38.516 38.460 0.125 0.000 1.108 169 Y HN 0.035 nan 8.280 nan 0.000 0.509 170 P HA 0.228 nan 4.420 nan 0.000 0.273 170 P C -0.500 176.842 177.300 0.071 0.000 1.250 170 P CA -0.478 62.663 63.100 0.068 0.000 0.793 170 P CB 0.897 32.611 31.700 0.022 0.000 1.011 171 N N -0.666 118.062 118.700 0.046 0.000 2.525 171 N HA 0.311 5.052 4.740 0.000 0.000 0.288 171 N C 0.008 175.529 175.510 0.019 0.000 1.242 171 N CA -0.692 52.378 53.050 0.032 0.000 0.905 171 N CB 0.884 39.388 38.487 0.028 0.000 1.258 171 N HN 0.162 nan 8.380 nan 0.000 0.551 172 K N 0.296 120.703 120.400 0.013 0.000 2.446 172 K HA 0.361 4.682 4.320 0.000 0.000 0.203 172 K C 0.422 177.024 176.600 0.003 0.000 1.027 172 K CA 0.194 56.484 56.287 0.006 0.000 1.166 172 K CB 0.204 32.707 32.500 0.004 0.000 0.869 172 K HN 0.411 nan 8.250 nan 0.000 0.504 173 I N 0.153 120.726 120.570 0.005 0.000 2.726 173 I HA 0.021 4.191 4.170 0.000 0.000 0.243 173 I C 0.422 176.539 176.117 0.000 0.000 1.082 173 I CA 0.171 61.473 61.300 0.003 0.000 1.447 173 I CB 0.357 38.360 38.000 0.005 0.000 1.250 173 I HN 0.008 nan 8.210 nan 0.000 0.453 174 I N 3.788 124.360 120.570 0.002 0.000 2.315 174 I HA 0.224 4.394 4.170 0.000 0.000 0.291 174 I C -2.071 174.043 176.117 -0.004 0.000 1.006 174 I CA -2.268 59.031 61.300 -0.001 0.000 1.265 174 I CB -0.017 37.985 38.000 0.003 0.000 1.387 174 I HN 0.025 nan 8.210 nan 0.000 0.475 175 P HA 0.071 nan 4.420 nan 0.000 0.271 175 P C 0.015 177.301 177.300 -0.023 0.000 1.220 175 P CA -0.092 62.997 63.100 -0.019 0.000 0.768 175 P CB 0.830 32.514 31.700 -0.027 0.000 0.848 176 S N 2.487 118.175 115.700 -0.020 0.000 2.572 176 S HA 0.076 4.546 4.470 0.000 0.000 0.279 176 S C 1.166 175.738 174.600 -0.046 0.000 1.341 176 S CA -0.385 57.805 58.200 -0.017 0.000 1.043 176 S CB 0.212 63.406 63.200 -0.009 0.000 0.887 176 S HN 0.331 nan 8.310 nan 0.000 0.516 177 R N 2.667 123.137 120.500 -0.050 0.000 2.317 177 R HA 0.154 4.495 4.340 0.000 0.000 0.208 177 R C 1.336 177.537 176.300 -0.165 0.000 0.914 177 R CA -0.185 55.797 56.100 -0.198 0.000 1.060 177 R CB -0.140 29.966 30.300 -0.324 0.000 1.015 177 R HN 0.453 nan 8.270 nan 0.000 0.498 178 L N 1.597 122.836 121.223 0.026 0.000 2.042 178 L HA -0.203 4.138 4.340 0.000 0.000 0.210 178 L C 2.268 179.159 176.870 0.034 0.000 1.076 178 L CA 1.835 56.732 54.840 0.095 0.000 0.749 178 L CB -0.517 41.571 42.059 0.048 0.000 0.893 178 L HN 0.223 nan 8.230 nan 0.000 0.432 179 E N -0.893 119.292 120.200 -0.026 0.000 2.106 179 E HA -0.206 4.144 4.350 0.000 0.000 0.192 179 E C 1.653 178.219 176.600 -0.056 0.000 0.984 179 E CA 1.042 57.422 56.400 -0.032 0.000 0.806 179 E CB 0.106 29.784 29.700 -0.038 0.000 0.750 179 E HN 0.528 nan 8.360 nan 0.000 0.458 180 D N -0.259 120.059 120.400 -0.137 0.000 2.117 180 D HA -0.175 4.465 4.640 0.000 0.000 0.197 180 D C 1.695 177.904 176.300 -0.153 0.000 0.987 180 D CA 1.037 54.917 54.000 -0.200 0.000 0.829 180 D CB -0.173 40.428 40.800 -0.333 0.000 0.961 180 D HN 0.299 nan 8.370 nan 0.000 0.460 181 Y N 1.072 121.367 120.300 -0.008 0.000 2.263 181 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 181 Y C 2.772 178.666 175.900 -0.011 0.000 1.130 181 Y CA 0.309 58.405 58.100 -0.007 0.000 1.179 181 Y CB -0.862 37.595 38.460 -0.005 0.000 0.998 181 Y HN -0.116 nan 8.280 nan 0.000 0.532 182 S N 0.128 115.906 115.700 0.130 0.000 2.359 182 S HA -0.226 4.245 4.470 0.000 0.000 0.224 182 S C 2.070 176.694 174.600 0.040 0.000 1.035 182 S CA 1.646 59.883 58.200 0.061 0.000 1.018 182 S CB -0.187 63.029 63.200 0.028 0.000 0.876 182 S HN 0.437 nan 8.310 nan 0.000 0.448 183 K N 0.759 121.174 120.400 0.025 0.000 2.147 183 K HA 0.049 4.369 4.320 0.000 0.000 0.205 183 K C 2.003 178.619 176.600 0.027 0.000 1.049 183 K CA 1.089 57.384 56.287 0.013 0.000 0.936 183 K CB -0.329 32.167 32.500 -0.007 0.000 0.722 183 K HN 0.454 nan 8.250 nan 0.000 0.446 184 A N 1.431 124.283 122.820 0.054 0.000 2.255 184 A HA -0.064 4.256 4.320 0.000 0.000 0.206 184 A C -0.022 177.599 177.584 0.061 0.000 1.193 184 A CA 0.323 52.402 52.037 0.071 0.000 0.794 184 A CB -0.352 18.727 19.000 0.132 0.000 0.794 184 A HN 0.435 nan 8.150 nan 0.000 0.481 185 N N -2.288 116.441 118.700 0.048 0.000 2.782 185 N HA -0.177 4.563 4.740 0.000 0.000 0.251 185 N C 0.296 175.824 175.510 0.030 0.000 1.101 185 N CA 0.895 53.965 53.050 0.033 0.000 0.764 185 N CB -1.925 36.578 38.487 0.027 0.000 1.122 185 N HN 0.811 nan 8.380 nan 0.000 0.561 186 A N 0.125 122.972 122.820 0.044 0.000 2.520 186 A HA 0.559 4.879 4.320 0.000 0.000 0.245 186 A C 1.450 179.038 177.584 0.007 0.000 1.072 186 A CA 0.711 52.760 52.037 0.019 0.000 0.761 186 A CB 0.451 19.463 19.000 0.022 0.000 1.004 186 A HN 0.429 nan 8.150 nan 0.000 0.499 187 A N 2.769 125.585 122.820 -0.007 0.000 1.911 187 A HA 0.433 4.753 4.320 0.000 0.000 0.212 187 A C 0.852 178.410 177.584 -0.044 0.000 1.189 187 A CA 1.261 53.280 52.037 -0.030 0.000 0.639 187 A CB -0.075 18.913 19.000 -0.020 0.000 0.839 187 A HN 0.918 nan 8.150 nan 0.000 0.449 188 V N -1.192 118.706 119.914 -0.027 0.000 3.040 188 V HA 0.572 4.692 4.120 0.000 0.000 0.312 188 V C -1.210 174.873 176.094 -0.017 0.000 1.115 188 V CA -0.532 61.752 62.300 -0.025 0.000 0.998 188 V CB 2.112 33.927 31.823 -0.013 0.000 1.042 188 V HN 0.196 nan 8.190 nan 0.000 0.433 189 V N 4.045 123.951 119.914 -0.012 0.000 2.483 189 V HA 0.856 4.976 4.120 0.000 0.000 0.297 189 V C -0.828 175.273 176.094 0.012 0.000 1.027 189 V CA -0.053 62.243 62.300 -0.006 0.000 0.855 189 V CB 1.666 33.483 31.823 -0.010 0.000 0.995 189 V HN 1.134 nan 8.190 nan 0.000 0.424 193 L N 1.016 122.263 121.223 0.040 0.000 2.012 193 L HA -0.139 4.201 4.340 0.000 0.000 0.210 193 L C 2.295 179.159 176.870 -0.010 0.000 1.073 193 L CA 1.939 56.781 54.840 0.003 0.000 0.748 193 L CB -0.303 41.756 42.059 0.001 0.000 0.891 193 L HN 0.320 nan 8.230 nan 0.000 0.431 194 A N -1.008 121.815 122.820 0.004 0.000 1.972 194 A HA -0.190 4.130 4.320 0.000 0.000 0.219 194 A C 2.220 179.815 177.584 0.018 0.000 1.169 194 A CA 2.168 54.205 52.037 0.000 0.000 0.635 194 A CB -0.738 18.263 19.000 0.001 0.000 0.810 194 A HN 0.443 nan 8.150 nan 0.000 0.446 195 T N 0.094 114.680 114.554 0.053 0.000 2.701 195 T HA 0.007 4.357 4.350 0.000 0.000 0.263 195 T C 1.224 175.990 174.700 0.109 0.000 1.040 195 T CA 0.727 62.886 62.100 0.099 0.000 1.147 195 T CB -0.471 68.482 68.868 0.143 0.000 0.865 195 T HN 0.369 nan 8.240 nan 0.000 0.426 199 I N 1.903 122.472 120.570 -0.001 0.000 2.226 199 I HA -0.096 4.074 4.170 0.000 0.000 0.245 199 I C 2.612 178.719 176.117 -0.017 0.000 1.100 199 I CA 2.243 63.542 61.300 -0.002 0.000 1.374 199 I CB -0.592 37.444 38.000 0.059 0.000 1.057 199 I HN 0.478 nan 8.210 nan 0.000 0.413 200 G N 0.430 109.207 108.800 -0.039 0.000 2.529 200 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 200 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 200 G C 1.647 176.544 174.900 -0.005 0.000 1.177 200 G CA 1.738 46.813 45.100 -0.041 0.000 0.773 200 G HN 0.304 nan 8.290 nan 0.000 0.573 201 T N 1.495 116.065 114.554 0.028 0.000 2.708 201 T HA -0.042 4.308 4.350 0.000 0.000 0.266 201 T C 2.442 177.168 174.700 0.045 0.000 1.037 201 T CA 1.143 63.289 62.100 0.077 0.000 1.146 201 T CB -0.241 68.751 68.868 0.206 0.000 0.865 201 T HN 0.180 nan 8.240 nan 0.000 0.435 202 L N 0.230 121.446 121.223 -0.012 0.000 2.083 202 L HA -0.034 4.306 4.340 0.000 0.000 0.209 202 L C 2.612 179.462 176.870 -0.034 0.000 1.083 202 L CA 1.100 55.902 54.840 -0.063 0.000 0.752 202 L CB -0.500 41.489 42.059 -0.116 0.000 0.899 202 L HN 0.079 nan 8.230 nan 0.000 0.433 203 R N 0.350 120.838 120.500 -0.021 0.000 2.317 203 R HA 0.091 4.431 4.340 0.000 0.000 0.208 203 R C 0.260 176.556 176.300 -0.007 0.000 0.914 203 R CA -0.043 56.048 56.100 -0.015 0.000 1.060 203 R CB 0.011 30.304 30.300 -0.013 0.000 1.015 203 R HN 0.257 nan 8.270 nan 0.000 0.498 204 K N 0.326 120.727 120.400 0.001 0.000 3.200 204 K HA -0.103 4.217 4.320 0.000 0.000 0.272 204 K C -0.995 175.608 176.600 0.004 0.000 1.150 204 K CA 0.360 56.653 56.287 0.010 0.000 0.801 204 K CB -1.423 31.084 32.500 0.013 0.000 1.269 204 K HN -0.061 nan 8.250 nan 0.000 0.500 205 V N 1.280 121.190 119.914 -0.007 0.000 2.495 205 V HA 0.235 4.355 4.120 0.000 0.000 0.298 205 V C 0.353 176.436 176.094 -0.018 0.000 1.031 205 V CA -0.791 61.497 62.300 -0.021 0.000 0.871 205 V CB 1.806 33.604 31.823 -0.042 0.000 0.988 205 V HN 0.098 nan 8.190 nan 0.000 0.432 206 K N 3.085 123.480 120.400 -0.007 0.000 2.276 206 K HA 0.526 4.846 4.320 0.000 0.000 0.283 206 K C 0.158 176.740 176.600 -0.031 0.000 1.044 206 K CA -0.211 56.075 56.287 -0.002 0.000 0.944 206 K CB 1.115 33.634 32.500 0.032 0.000 1.012 206 K HN 0.899 nan 8.250 nan 0.000 0.472 207 T N -1.159 113.371 114.554 -0.041 0.000 2.916 207 T HA 0.799 5.149 4.350 0.000 0.000 0.292 207 T C 0.045 174.721 174.700 -0.041 0.000 1.064 207 T CA -0.889 61.167 62.100 -0.073 0.000 1.011 207 T CB 2.164 70.957 68.868 -0.125 0.000 1.152 207 T HN 0.645 nan 8.240 nan 0.000 0.510 208 G N -1.385 107.385 108.800 -0.050 0.000 2.660 208 G HA2 0.709 4.669 3.960 0.000 0.000 0.290 208 G HA3 0.709 4.669 3.960 0.000 0.000 0.290 208 G C -0.912 173.976 174.900 -0.020 0.000 1.432 208 G CA -0.505 44.591 45.100 -0.007 0.000 0.807 208 G HN 1.183 nan 8.290 nan 0.000 0.485 209 G N -0.807 108.001 108.800 0.015 0.000 2.740 209 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 209 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 209 G C -1.649 173.267 174.900 0.027 0.000 1.439 209 G CA -0.484 44.623 45.100 0.012 0.000 1.066 209 G HN 0.974 nan 8.290 nan 0.000 0.527 210 I N 2.131 122.710 120.570 0.016 0.000 2.478 210 I HA 0.659 4.829 4.170 0.000 0.000 0.287 210 I C -1.404 174.725 176.117 0.020 0.000 1.042 210 I CA -1.115 60.193 61.300 0.013 0.000 1.067 210 I CB 1.500 39.494 38.000 -0.011 0.000 1.233 210 I HN 0.339 nan 8.210 nan 0.000 0.431 211 L N 7.742 128.982 121.223 0.029 0.000 2.381 211 L HA 0.577 4.917 4.340 0.000 0.000 0.268 211 L C -0.685 176.203 176.870 0.029 0.000 0.997 211 L CA -0.736 54.122 54.840 0.030 0.000 0.818 211 L CB 2.313 44.394 42.059 0.036 0.000 1.310 211 L HN 0.546 nan 8.230 nan 0.000 0.416 212 I N 2.070 122.653 120.570 0.022 0.000 2.331 212 I HA 0.316 4.486 4.170 0.000 0.000 0.292 212 I C -0.231 175.899 176.117 0.022 0.000 0.998 212 I CA -0.440 60.872 61.300 0.021 0.000 1.267 212 I CB 1.464 39.469 38.000 0.009 0.000 1.386 212 I HN 0.261 nan 8.210 nan 0.000 0.476 213 V N 8.001 127.928 119.914 0.022 0.000 2.529 213 V HA 0.037 4.157 4.120 0.000 0.000 0.292 213 V C 0.283 176.385 176.094 0.014 0.000 1.028 213 V CA 0.589 62.895 62.300 0.009 0.000 1.074 213 V CB 1.055 32.872 31.823 -0.011 0.000 0.958 213 V HN 0.895 nan 8.190 nan 0.000 0.481 214 D N 2.560 122.969 120.400 0.014 0.000 2.929 214 D HA 0.344 4.984 4.640 0.000 0.000 0.291 214 D C 0.632 176.944 176.300 0.020 0.000 1.086 214 D CA 0.988 55.001 54.000 0.022 0.000 0.971 214 D CB 0.858 41.677 40.800 0.032 0.000 1.275 214 D HN 0.718 nan 8.370 nan 0.000 0.469 233 Q N 1.050 120.675 119.800 -0.292 0.000 2.230 233 Q HA 0.027 4.368 4.340 0.000 0.000 0.202 233 Q C 2.159 178.070 176.000 -0.149 0.000 0.963 233 Q CA 1.142 56.770 55.803 -0.291 0.000 0.866 233 Q CB 0.198 28.881 28.738 -0.092 0.000 0.931 233 Q HN 0.543 nan 8.270 nan 0.000 0.452 234 L N 0.609 121.785 121.223 -0.078 0.000 1.994 234 L HA -0.244 4.096 4.340 0.000 0.000 0.208 234 L C 2.323 179.158 176.870 -0.059 0.000 1.071 234 L CA 1.446 56.257 54.840 -0.048 0.000 0.745 234 L CB -0.191 41.857 42.059 -0.019 0.000 0.892 234 L HN 0.267 nan 8.230 nan 0.000 0.431 235 E N -0.032 120.133 120.200 -0.059 0.000 2.068 235 E HA -0.226 4.124 4.350 0.000 0.000 0.207 235 E C 0.799 177.361 176.600 -0.064 0.000 1.032 235 E CA 1.224 57.595 56.400 -0.048 0.000 0.839 235 E CB 0.050 29.735 29.700 -0.025 0.000 0.758 235 E HN 0.464 nan 8.360 nan 0.000 0.457 239 K N 1.584 121.957 120.400 -0.046 0.000 2.057 239 K HA -0.022 4.299 4.320 0.000 0.000 0.207 239 K C 1.923 178.524 176.600 0.002 0.000 1.049 239 K CA 1.631 57.912 56.287 -0.010 0.000 0.931 239 K CB 0.066 32.580 32.500 0.023 0.000 0.714 239 K HN 0.319 nan 8.250 nan 0.000 0.440 240 I N 0.876 121.435 120.570 -0.019 0.000 2.142 240 I HA -0.280 3.890 4.170 0.000 0.000 0.240 240 I C 2.544 178.636 176.117 -0.042 0.000 1.078 240 I CA 1.149 62.434 61.300 -0.024 0.000 1.343 240 I CB -0.453 37.523 38.000 -0.040 0.000 1.046 240 I HN 0.115 nan 8.210 nan 0.000 0.405 241 A N 1.141 123.925 122.820 -0.061 0.000 1.873 241 A HA -0.219 4.101 4.320 0.000 0.000 0.218 241 A C 2.323 179.827 177.584 -0.134 0.000 1.193 241 A CA 1.774 53.758 52.037 -0.090 0.000 0.629 241 A CB -1.090 17.863 19.000 -0.078 0.000 0.826 241 A HN 0.400 nan 8.150 nan 0.000 0.447 242 L N -0.858 120.288 121.223 -0.128 0.000 2.083 242 L HA -0.124 4.216 4.340 0.000 0.000 0.209 242 L C 2.868 179.764 176.870 0.044 0.000 1.083 242 L CA 0.998 55.740 54.840 -0.165 0.000 0.752 242 L CB -0.928 40.854 42.059 -0.460 0.000 0.899 242 L HN 0.530 nan 8.230 nan 0.000 0.433 243 G N -0.196 108.677 108.800 0.121 0.000 2.491 243 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 243 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 243 G C 1.756 176.686 174.900 0.051 0.000 1.180 243 G CA 0.957 46.156 45.100 0.166 0.000 0.774 243 G HN 0.479 nan 8.290 nan 0.000 0.562 244 A N -0.080 122.720 122.820 -0.033 0.000 1.873 244 A HA -0.056 4.264 4.320 0.000 0.000 0.215 244 A C 2.606 180.117 177.584 -0.121 0.000 1.186 244 A CA 1.798 53.795 52.037 -0.067 0.000 0.616 244 A CB -1.070 17.883 19.000 -0.079 0.000 0.823 244 A HN 0.434 nan 8.150 nan 0.000 0.442 245 C N -0.871 118.269 119.300 -0.267 0.000 2.398 245 C HA -0.079 4.381 4.460 0.000 0.000 0.276 245 C C 3.318 178.101 174.990 -0.345 0.000 1.222 245 C CA 1.036 59.739 59.018 -0.525 0.000 1.746 245 C CB -1.449 25.540 27.740 -1.252 0.000 2.039 245 C HN 0.700 nan 8.230 nan 0.000 0.470 246 A N -0.045 122.716 122.820 -0.098 0.000 1.877 246 A HA -0.187 4.133 4.320 0.000 0.000 0.216 246 A C 2.253 179.896 177.584 0.099 0.000 1.186 246 A CA 1.618 53.769 52.037 0.189 0.000 0.620 246 A CB -0.521 18.680 19.000 0.334 0.000 0.822 246 A HN 0.617 nan 8.150 nan 0.000 0.443 247 K N -0.675 119.754 120.400 0.047 0.000 2.063 247 K HA -0.094 4.226 4.320 0.000 0.000 0.208 247 K C 1.876 178.491 176.600 0.025 0.000 1.048 247 K CA 1.490 57.793 56.287 0.027 0.000 0.928 247 K CB -0.367 32.137 32.500 0.007 0.000 0.713 247 K HN 0.497 nan 8.250 nan 0.000 0.442 248 L N -0.041 121.196 121.223 0.024 0.000 2.240 248 L HA -0.059 4.281 4.340 0.000 0.000 0.211 248 L C 2.353 179.313 176.870 0.150 0.000 1.106 248 L CA 0.684 55.559 54.840 0.059 0.000 0.793 248 L CB -0.271 41.822 42.059 0.056 0.000 0.927 248 L HN 0.102 nan 8.230 nan 0.000 0.446 249 A N -0.501 122.411 122.820 0.154 0.000 2.019 249 A HA -0.180 4.140 4.320 0.000 0.000 0.219 249 A C 2.305 180.012 177.584 0.204 0.000 1.164 249 A CA 2.062 54.244 52.037 0.242 0.000 0.644 249 A CB -0.830 18.321 19.000 0.251 0.000 0.805 249 A HN 0.389 nan 8.150 nan 0.000 0.449 250 T N 0.135 114.753 114.554 0.108 0.000 2.803 250 T HA -0.158 4.192 4.350 0.000 0.000 0.269 250 T C 1.794 176.485 174.700 -0.015 0.000 1.052 250 T CA 1.881 64.012 62.100 0.050 0.000 1.136 250 T CB -0.197 68.685 68.868 0.023 0.000 0.864 250 T HN 0.552 nan 8.240 nan 0.000 0.467 251 K N -0.315 120.014 120.400 -0.118 0.000 2.283 251 K HA 0.053 4.373 4.320 0.000 0.000 0.202 251 K C 0.161 176.517 176.600 -0.408 0.000 1.048 251 K CA 0.755 56.834 56.287 -0.346 0.000 0.948 251 K CB -0.007 32.120 32.500 -0.621 0.000 0.742 251 K HN 0.430 nan 8.250 nan 0.000 0.458 252 Y N 0.000 120.316 120.300 0.027 0.000 2.660 252 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 252 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 252 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758