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 2zh0_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXXXXXELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.825 174.700 0.209 0.000 1.109 2 T CA 0.000 62.187 62.100 0.144 0.000 1.349 2 T CB 0.000 68.906 68.868 0.064 0.000 0.612 3 L N 3.144 124.420 121.223 0.089 0.000 2.513 3 L HA 0.199 4.539 4.340 0.000 0.000 0.272 3 L C 0.990 177.841 176.870 -0.032 0.000 1.187 3 L CA -0.271 54.485 54.840 -0.140 0.000 0.895 3 L CB 0.028 41.932 42.059 -0.259 0.000 1.147 3 L HN 0.709 nan 8.230 nan 0.000 0.483 4 H N 3.467 122.478 119.070 -0.099 0.000 3.091 4 H HA 0.047 4.603 4.556 0.000 0.000 0.289 4 H C 0.984 176.281 175.328 -0.051 0.000 0.995 4 H CA 0.316 56.338 56.048 -0.043 0.000 1.461 4 H CB 0.726 30.476 29.762 -0.020 0.000 1.510 4 H HN 0.657 nan 8.280 nan 0.000 0.546 5 K N 4.132 124.500 120.400 -0.054 0.000 2.611 5 K HA -0.013 4.307 4.320 0.000 0.000 0.193 5 K C 0.867 177.509 176.600 0.071 0.000 1.026 5 K CA 1.409 57.684 56.287 -0.021 0.000 1.063 5 K CB -0.272 32.182 32.500 -0.077 0.000 0.839 5 K HN 0.900 nan 8.250 nan 0.000 0.505 6 E N -0.578 119.816 120.200 0.323 0.000 2.378 6 E HA 0.083 4.433 4.350 0.000 0.000 0.200 6 E C 0.253 176.994 176.600 0.235 0.000 0.882 6 E CA -0.259 56.308 56.400 0.278 0.000 1.061 6 E CB 0.493 30.395 29.700 0.336 0.000 1.049 6 E HN 0.537 nan 8.360 nan 0.000 0.494 7 R N 2.225 122.877 120.500 0.253 0.000 2.893 7 R HA 0.311 4.651 4.340 0.000 0.000 0.243 7 R C -0.247 176.213 176.300 0.265 0.000 1.481 7 R CA 0.029 56.302 56.100 0.288 0.000 1.250 7 R CB -0.053 30.292 30.300 0.075 0.000 1.213 7 R HN -0.186 nan 8.270 nan 0.000 0.609 8 R N 2.677 123.263 120.500 0.144 0.000 2.312 8 R HA 0.173 4.513 4.340 0.000 0.000 0.310 8 R C 0.813 177.023 176.300 -0.151 0.000 1.064 8 R CA -0.392 55.699 56.100 -0.015 0.000 0.983 8 R CB 1.043 31.316 30.300 -0.045 0.000 1.139 8 R HN 0.587 nan 8.270 nan 0.000 0.536 9 I N 1.882 122.336 120.570 -0.193 0.000 2.248 9 I HA -0.270 3.900 4.170 0.000 0.000 0.248 9 I C 1.853 177.814 176.117 -0.259 0.000 1.107 9 I CA 1.932 62.996 61.300 -0.394 0.000 1.373 9 I CB 0.138 38.048 38.000 -0.150 0.000 1.055 9 I HN 0.742 nan 8.210 nan 0.000 0.418 10 G N 0.022 108.731 108.800 -0.151 0.000 2.424 10 G HA2 -0.261 3.699 3.960 0.000 0.000 0.214 10 G HA3 -0.261 3.699 3.960 0.000 0.000 0.214 10 G C 1.742 176.580 174.900 -0.103 0.000 1.202 10 G CA 0.685 45.727 45.100 -0.097 0.000 0.793 10 G HN 0.334 nan 8.290 nan 0.000 0.534 11 R N -0.070 120.365 120.500 -0.109 0.000 2.091 11 R HA 0.052 4.392 4.340 0.000 0.000 0.238 11 R C 2.570 178.801 176.300 -0.115 0.000 1.136 11 R CA 1.094 57.137 56.100 -0.096 0.000 0.959 11 R CB -0.356 29.897 30.300 -0.079 0.000 0.856 11 R HN 0.386 nan 8.270 nan 0.000 0.437 12 L N 0.547 121.665 121.223 -0.176 0.000 2.141 12 L HA -0.126 4.214 4.340 0.000 0.000 0.209 12 L C 2.579 179.321 176.870 -0.214 0.000 1.094 12 L CA 1.458 56.165 54.840 -0.222 0.000 0.763 12 L CB -0.301 41.528 42.059 -0.385 0.000 0.908 12 L HN 0.346 nan 8.230 nan 0.000 0.437 13 S N -1.193 114.382 115.700 -0.207 0.000 2.406 13 S HA -0.082 4.388 4.470 0.000 0.000 0.228 13 S C 1.831 176.397 174.600 -0.057 0.000 1.020 13 S CA 0.819 58.938 58.200 -0.135 0.000 0.965 13 S CB -0.521 62.615 63.200 -0.107 0.000 0.798 13 S HN 0.169 nan 8.310 nan 0.000 0.488 14 V N 2.070 121.959 119.914 -0.041 0.000 2.407 14 V HA 0.003 4.123 4.120 0.000 0.000 0.245 14 V C 2.514 178.593 176.094 -0.025 0.000 1.041 14 V CA 1.335 63.641 62.300 0.011 0.000 1.040 14 V CB -0.911 30.924 31.823 0.021 0.000 0.671 14 V HN 0.406 nan 8.190 nan 0.000 0.455 15 L N -0.486 120.704 121.223 -0.055 0.000 2.083 15 L HA -0.194 4.146 4.340 0.000 0.000 0.209 15 L C 2.451 179.283 176.870 -0.062 0.000 1.083 15 L CA 1.307 56.111 54.840 -0.061 0.000 0.752 15 L CB -0.555 41.467 42.059 -0.062 0.000 0.899 15 L HN 0.340 nan 8.230 nan 0.000 0.433 16 L N -0.703 120.480 121.223 -0.066 0.000 2.046 16 L HA -0.210 4.130 4.340 0.000 0.000 0.208 16 L C 2.286 179.125 176.870 -0.053 0.000 1.077 16 L CA 1.605 56.409 54.840 -0.060 0.000 0.747 16 L CB -0.345 41.671 42.059 -0.072 0.000 0.896 16 L HN 0.059 nan 8.230 nan 0.000 0.432 17 L N -0.808 120.387 121.223 -0.046 0.000 2.046 17 L HA -0.166 4.174 4.340 0.000 0.000 0.208 17 L C 2.259 179.080 176.870 -0.083 0.000 1.077 17 L CA 1.790 56.608 54.840 -0.036 0.000 0.747 17 L CB -0.681 41.381 42.059 0.004 0.000 0.896 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 L N -1.503 119.635 121.223 -0.142 0.000 2.341 18 L HA -0.018 4.322 4.340 0.000 0.000 0.214 18 L C 0.446 177.255 176.870 -0.102 0.000 1.115 18 L CA 0.025 54.738 54.840 -0.212 0.000 0.820 18 L CB -0.393 41.532 42.059 -0.223 0.000 0.944 18 L HN 0.239 nan 8.230 nan 0.000 0.452 19 N N 1.047 119.707 118.700 -0.066 0.000 2.470 19 N HA 0.100 4.840 4.740 0.000 0.000 0.268 19 N C -0.269 175.225 175.510 -0.027 0.000 1.136 19 N CA -0.331 52.694 53.050 -0.041 0.000 0.961 19 N CB 0.846 39.312 38.487 -0.036 0.000 1.067 19 N HN 0.117 nan 8.380 nan 0.000 0.468 30 L N 1.230 122.537 121.223 0.141 0.000 2.156 30 L HA 0.038 4.378 4.340 0.000 0.000 0.208 30 L C 2.473 179.529 176.870 0.309 0.000 1.095 30 L CA 1.937 56.952 54.840 0.292 0.000 0.770 30 L CB 0.009 42.179 42.059 0.185 0.000 0.914 30 L HN 0.453 nan 8.230 nan 0.000 0.439 31 E N -0.516 119.789 120.200 0.174 0.000 2.285 31 E HA -0.135 4.215 4.350 0.000 0.000 0.194 31 E C 2.078 178.718 176.600 0.068 0.000 0.997 31 E CA 0.199 56.672 56.400 0.121 0.000 0.845 31 E CB 0.091 29.844 29.700 0.089 0.000 0.782 31 E HN 0.214 nan 8.360 nan 0.000 0.491 32 R N 1.193 121.731 120.500 0.064 0.000 2.115 32 R HA -0.009 4.331 4.340 0.000 0.000 0.226 32 R C 0.433 176.741 176.300 0.013 0.000 1.100 32 R CA 0.901 57.022 56.100 0.034 0.000 0.980 32 R CB -0.118 30.203 30.300 0.035 0.000 0.875 32 R HN 0.100 nan 8.270 nan 0.000 0.445 33 D N -2.323 118.095 120.400 0.029 0.000 2.403 33 D HA 0.201 4.841 4.640 0.000 0.000 0.278 33 D C 0.894 177.102 176.300 -0.153 0.000 1.230 33 D CA 0.589 54.554 54.000 -0.059 0.000 1.062 33 D CB 0.154 40.939 40.800 -0.024 0.000 1.119 33 D HN 0.177 nan 8.370 nan 0.000 0.557 34 G N -0.858 107.696 108.800 -0.410 0.000 3.496 34 G HA2 0.168 4.128 3.960 0.000 0.000 0.273 34 G HA3 0.168 4.128 3.960 0.000 0.000 0.273 34 G C -0.778 173.864 174.900 -0.431 0.000 1.279 34 G CA -0.432 44.420 45.100 -0.413 0.000 1.041 34 G HN 0.194 nan 8.290 nan 0.000 0.539 35 W N 0.360 121.667 121.300 0.011 0.000 2.449 35 W HA 0.544 5.204 4.660 0.000 0.000 0.331 35 W C 0.329 176.865 176.519 0.027 0.000 1.119 35 W CA -1.074 56.285 57.345 0.022 0.000 1.240 35 W CB 1.466 30.937 29.460 0.018 0.000 1.251 35 W HN -0.248 nan 8.180 nan 0.000 0.576 36 K N 2.437 123.030 120.400 0.322 0.000 2.293 36 K HA 0.514 4.834 4.320 0.000 0.000 0.267 36 K C -1.036 175.671 176.600 0.178 0.000 1.010 36 K CA -0.686 55.718 56.287 0.196 0.000 0.875 36 K CB 1.578 34.167 32.500 0.148 0.000 1.106 36 K HN 0.213 nan 8.250 nan 0.000 0.450 37 V N 2.730 122.723 119.914 0.132 0.000 2.604 37 V HA 0.410 4.530 4.120 0.000 0.000 0.305 37 V C -0.105 176.029 176.094 0.067 0.000 1.043 37 V CA -0.974 61.378 62.300 0.087 0.000 0.888 37 V CB 1.481 33.343 31.823 0.065 0.000 0.995 37 V HN 1.020 nan 8.190 nan 0.000 0.429 38 C N 4.632 123.970 119.300 0.063 0.000 2.712 38 C HA 0.925 5.385 4.460 0.000 0.000 0.308 38 C C -1.002 173.992 174.990 0.005 0.000 1.201 38 C CA -0.814 58.236 59.018 0.053 0.000 1.554 38 C CB 0.669 28.472 27.740 0.105 0.000 2.117 38 C HN 0.850 nan 8.230 nan 0.000 0.480 39 L N 2.460 123.634 121.223 -0.082 0.000 2.401 39 L HA 0.901 5.241 4.340 0.000 0.000 0.266 39 L C 0.431 177.026 176.870 -0.458 0.000 0.991 39 L CA 0.017 54.713 54.840 -0.239 0.000 0.818 39 L CB 2.366 44.327 42.059 -0.164 0.000 1.321 39 L HN 1.192 nan 8.230 nan 0.000 0.413 40 G N 1.404 109.611 108.800 -0.988 0.000 2.677 40 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 40 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 40 G C -1.971 172.357 174.900 -0.953 0.000 1.435 40 G CA -0.581 43.830 45.100 -1.149 0.000 0.826 40 G HN 0.350 nan 8.290 nan 0.000 0.491 41 K N -0.204 119.971 120.400 -0.375 0.000 2.292 41 K HA 0.683 5.003 4.320 0.000 0.000 0.257 41 K C -1.480 175.165 176.600 0.076 0.000 0.940 41 K CA -0.857 55.357 56.287 -0.120 0.000 0.811 41 K CB 2.639 35.086 32.500 -0.089 0.000 1.120 41 K HN 0.385 nan 8.250 nan 0.000 0.428 42 V N 1.702 121.700 119.914 0.140 0.000 2.711 42 V HA 0.715 4.835 4.120 0.000 0.000 0.304 42 V C -1.157 174.955 176.094 0.030 0.000 1.097 42 V CA -0.294 62.076 62.300 0.117 0.000 0.906 42 V CB 1.846 33.775 31.823 0.176 0.000 1.015 42 V HN 0.849 nan 8.190 nan 0.000 0.427 43 G N 3.325 112.120 108.800 -0.009 0.000 2.590 43 G HA2 0.722 4.682 3.960 0.000 0.000 0.310 43 G HA3 0.722 4.682 3.960 0.000 0.000 0.310 43 G C -1.002 173.867 174.900 -0.053 0.000 1.347 43 G CA -0.132 44.944 45.100 -0.040 0.000 0.963 43 G HN 1.143 nan 8.290 nan 0.000 0.494 44 S N 0.860 116.518 115.700 -0.070 0.000 2.587 44 S HA 0.433 4.903 4.470 0.000 0.000 0.269 44 S C 0.472 175.021 174.600 -0.084 0.000 1.154 44 S CA -0.452 57.697 58.200 -0.085 0.000 0.824 44 S CB 1.293 64.420 63.200 -0.121 0.000 1.118 44 S HN 0.918 nan 8.310 nan 0.000 0.462 45 M N 0.633 120.186 119.600 -0.079 0.000 2.419 45 M HA 0.535 5.015 4.480 0.000 0.000 0.252 45 M C -0.841 175.416 176.300 -0.071 0.000 1.143 45 M CA -0.108 55.153 55.300 -0.065 0.000 0.985 45 M CB -0.014 32.559 32.600 -0.044 0.000 1.489 45 M HN 0.182 nan 8.290 nan 0.000 0.484 46 D N 1.497 121.824 120.400 -0.122 0.000 2.502 46 D HA 0.443 5.083 4.640 0.000 0.000 0.249 46 D C 0.432 176.608 176.300 -0.206 0.000 1.092 46 D CA -0.139 53.758 54.000 -0.171 0.000 0.839 46 D CB 2.293 42.870 40.800 -0.373 0.000 1.264 46 D HN 0.202 nan 8.370 nan 0.000 0.511 47 A N 2.251 125.003 122.820 -0.113 0.000 1.968 47 A HA -0.196 4.124 4.320 0.000 0.000 0.217 47 A C 1.628 179.151 177.584 -0.102 0.000 1.169 47 A CA 1.407 53.383 52.037 -0.102 0.000 0.638 47 A CB -0.803 18.159 19.000 -0.064 0.000 0.812 47 A HN 0.771 nan 8.150 nan 0.000 0.446 48 H N -1.030 118.009 119.070 -0.052 0.000 2.457 48 H HA 0.109 4.665 4.556 -0.000 0.000 0.294 48 H C 1.658 176.962 175.328 -0.040 0.000 1.064 48 H CA 1.580 57.605 56.048 -0.037 0.000 1.330 48 H CB -0.132 29.620 29.762 -0.016 0.000 1.395 48 H HN 0.386 nan 8.280 nan 0.000 0.541 49 K N 0.553 120.626 120.400 -0.545 0.000 2.167 49 K HA -0.012 4.308 4.320 0.000 0.000 0.203 49 K C 2.112 178.605 176.600 -0.178 0.000 1.052 49 K CA 1.028 57.126 56.287 -0.315 0.000 0.956 49 K CB 0.155 32.444 32.500 -0.351 0.000 0.735 49 K HN 0.185 nan 8.250 nan 0.000 0.451 50 V N 1.992 121.794 119.914 -0.187 0.000 2.295 50 V HA -0.245 3.875 4.120 0.000 0.000 0.246 50 V C 2.190 178.151 176.094 -0.221 0.000 1.049 50 V CA 1.641 63.835 62.300 -0.177 0.000 1.024 50 V CB -0.431 31.298 31.823 -0.158 0.000 0.648 50 V HN 0.240 nan 8.190 nan 0.000 0.447 51 I N 0.697 121.166 120.570 -0.168 0.000 2.226 51 I HA -0.226 3.944 4.170 0.000 0.000 0.245 51 I C 2.639 178.690 176.117 -0.110 0.000 1.100 51 I CA 1.557 62.768 61.300 -0.149 0.000 1.374 51 I CB -0.618 37.331 38.000 -0.085 0.000 1.057 51 I HN 0.271 nan 8.210 nan 0.000 0.413 52 A N 0.653 123.436 122.820 -0.061 0.000 1.930 52 A HA -0.053 4.267 4.320 0.000 0.000 0.217 52 A C 2.515 180.069 177.584 -0.050 0.000 1.175 52 A CA 1.612 53.636 52.037 -0.022 0.000 0.627 52 A CB -0.707 18.308 19.000 0.024 0.000 0.815 52 A HN 0.418 nan 8.150 nan 0.000 0.443 53 A N -0.308 122.455 122.820 -0.095 0.000 1.968 53 A HA 0.044 4.364 4.320 0.000 0.000 0.217 53 A C 2.035 179.516 177.584 -0.171 0.000 1.169 53 A CA 1.307 53.308 52.037 -0.060 0.000 0.638 53 A CB -0.479 18.517 19.000 -0.006 0.000 0.812 53 A HN 0.489 nan 8.150 nan 0.000 0.446 54 I N -0.959 119.340 120.570 -0.451 0.000 2.333 54 I HA -0.167 4.003 4.170 0.000 0.000 0.246 54 I C 2.486 178.500 176.117 -0.172 0.000 1.106 54 I CA 1.393 62.332 61.300 -0.601 0.000 1.411 54 I CB -0.216 37.369 38.000 -0.691 0.000 1.082 54 I HN 0.474 nan 8.210 nan 0.000 0.420 55 E N 0.761 120.901 120.200 -0.101 0.000 2.051 55 E HA -0.209 4.141 4.350 0.000 0.000 0.192 55 E C 2.050 178.664 176.600 0.023 0.000 0.991 55 E CA 1.986 58.378 56.400 -0.014 0.000 0.799 55 E CB 0.087 29.794 29.700 0.013 0.000 0.748 55 E HN 0.382 nan 8.360 nan 0.000 0.449 56 T N 0.548 115.119 114.554 0.027 0.000 2.777 56 T HA -0.076 4.274 4.350 0.000 0.000 0.266 56 T C 1.870 176.616 174.700 0.077 0.000 1.040 56 T CA 1.174 63.304 62.100 0.050 0.000 1.141 56 T CB -0.253 68.643 68.868 0.047 0.000 0.868 56 T HN 0.308 nan 8.240 nan 0.000 0.444 57 A N 1.304 124.195 122.820 0.119 0.000 1.972 57 A HA -0.048 4.272 4.320 0.000 0.000 0.219 57 A C 2.537 180.209 177.584 0.147 0.000 1.169 57 A CA 1.654 53.795 52.037 0.174 0.000 0.635 57 A CB -0.618 18.600 19.000 0.364 0.000 0.810 57 A HN 0.438 nan 8.150 nan 0.000 0.446 58 S N -0.634 115.141 115.700 0.125 0.000 2.436 58 S HA -0.024 4.446 4.470 0.000 0.000 0.228 58 S C 1.827 176.472 174.600 0.075 0.000 1.014 58 S CA 1.147 59.407 58.200 0.101 0.000 0.950 58 S CB -0.038 63.210 63.200 0.081 0.000 0.784 58 S HN 0.620 nan 8.310 nan 0.000 0.504 59 K N 1.297 121.737 120.400 0.066 0.000 2.211 59 K HA 0.065 4.385 4.320 0.000 0.000 0.201 59 K C 2.644 179.275 176.600 0.051 0.000 1.052 59 K CA 0.960 57.279 56.287 0.055 0.000 0.973 59 K CB -0.144 32.385 32.500 0.049 0.000 0.766 59 K HN 0.304 nan 8.250 nan 0.000 0.466 60 K N 1.438 121.871 120.400 0.055 0.000 2.025 60 K HA -0.055 4.265 4.320 0.000 0.000 0.207 60 K C 1.541 178.169 176.600 0.046 0.000 1.049 60 K CA 1.645 57.961 56.287 0.048 0.000 0.933 60 K CB -0.907 31.623 32.500 0.050 0.000 0.714 60 K HN 0.382 nan 8.250 nan 0.000 0.438 61 S N -1.189 114.543 115.700 0.055 0.000 2.640 61 S HA 0.433 4.903 4.470 0.000 0.000 0.262 61 S C 1.590 176.223 174.600 0.054 0.000 1.232 61 S CA -0.159 58.073 58.200 0.052 0.000 0.988 61 S CB 1.072 64.307 63.200 0.058 0.000 1.034 61 S HN 0.567 nan 8.310 nan 0.000 0.569 62 G N -0.731 108.102 108.800 0.055 0.000 2.985 62 G HA2 0.164 4.124 3.960 0.000 0.000 0.209 62 G HA3 0.164 4.124 3.960 0.000 0.000 0.209 62 G C 0.994 175.932 174.900 0.064 0.000 1.165 62 G CA 0.211 45.344 45.100 0.054 0.000 0.776 62 G HN 0.496 nan 8.290 nan 0.000 0.541 63 V N 1.405 121.363 119.914 0.074 0.000 2.220 63 V HA -0.135 3.985 4.120 0.000 0.000 0.250 63 V C 1.515 177.654 176.094 0.076 0.000 1.056 63 V CA 2.113 64.464 62.300 0.085 0.000 1.016 63 V CB -0.632 31.247 31.823 0.094 0.000 0.639 63 V HN 0.573 nan 8.190 nan 0.000 0.446 64 I N -1.097 119.512 120.570 0.065 0.000 2.693 64 I HA 0.557 4.727 4.170 0.000 0.000 0.303 64 I C 0.033 176.179 176.117 0.048 0.000 1.025 64 I CA -1.027 60.305 61.300 0.054 0.000 1.086 64 I CB 1.645 39.673 38.000 0.048 0.000 1.268 64 I HN 0.398 nan 8.210 nan 0.000 0.440 65 Q N 2.998 122.823 119.800 0.042 0.000 2.354 65 Q HA 0.343 4.683 4.340 0.000 0.000 0.244 65 Q C -0.366 175.660 176.000 0.043 0.000 0.969 65 Q CA -0.596 55.230 55.803 0.039 0.000 0.885 65 Q CB 1.352 30.110 28.738 0.034 0.000 1.241 65 Q HN 0.748 nan 8.270 nan 0.000 0.461 66 S N 0.969 116.693 115.700 0.041 0.000 2.605 66 S HA 0.009 4.479 4.470 0.000 0.000 0.217 66 S C -0.379 174.247 174.600 0.045 0.000 0.958 66 S CA -0.164 58.062 58.200 0.044 0.000 0.919 66 S CB -0.105 63.118 63.200 0.038 0.000 0.780 66 S HN 0.711 nan 8.310 nan 0.000 0.507 67 E N 0.955 121.182 120.200 0.044 0.000 2.288 67 E HA 0.650 5.000 4.350 0.000 0.000 0.268 67 E C 0.371 177.005 176.600 0.056 0.000 0.885 67 E CA -0.686 55.741 56.400 0.045 0.000 0.767 67 E CB 1.276 30.996 29.700 0.033 0.000 1.220 67 E HN 0.112 nan 8.360 nan 0.000 0.427 68 G N 1.345 110.184 108.800 0.065 0.000 2.632 68 G HA2 -0.345 3.615 3.960 0.000 0.000 0.224 68 G HA3 -0.345 3.615 3.960 0.000 0.000 0.224 68 G C -0.451 174.550 174.900 0.168 0.000 1.341 68 G CA 0.242 45.397 45.100 0.092 0.000 0.880 68 G HN 0.679 nan 8.290 nan 0.000 0.566 69 Y N 0.202 120.507 120.300 0.008 0.000 2.652 69 Y HA 0.312 4.862 4.550 -0.000 0.000 0.274 69 Y C 2.733 178.662 175.900 0.048 0.000 1.148 69 Y CA 1.419 59.531 58.100 0.020 0.000 1.219 69 Y CB -0.374 38.084 38.460 -0.003 0.000 1.337 69 Y HN 0.710 nan 8.280 nan 0.000 0.490 70 R N 1.123 121.582 120.500 -0.069 0.000 2.133 70 R HA -0.241 4.099 4.340 0.000 0.000 0.245 70 R C 1.519 177.758 176.300 -0.102 0.000 1.137 70 R CA 2.687 58.700 56.100 -0.144 0.000 0.947 70 R CB -0.268 29.995 30.300 -0.061 0.000 0.865 70 R HN 0.502 nan 8.270 nan 0.000 0.437 71 E N -0.564 119.613 120.200 -0.040 0.000 2.216 71 E HA -0.041 4.309 4.350 0.000 0.000 0.192 71 E C 1.982 178.580 176.600 -0.004 0.000 0.988 71 E CA 0.962 57.352 56.400 -0.017 0.000 0.834 71 E CB 0.198 29.903 29.700 0.007 0.000 0.772 71 E HN 0.359 nan 8.360 nan 0.000 0.479 72 S N 0.088 115.792 115.700 0.007 0.000 2.406 72 S HA -0.132 4.338 4.470 0.000 0.000 0.228 72 S C 1.736 176.337 174.600 0.002 0.000 1.020 72 S CA 0.543 58.765 58.200 0.037 0.000 0.965 72 S CB -0.205 63.060 63.200 0.108 0.000 0.798 72 S HN 0.389 nan 8.310 nan 0.000 0.488 73 H N 1.523 120.438 119.070 -0.258 0.000 2.363 73 H HA 0.073 4.629 4.556 0.000 0.000 0.301 73 H C 2.242 177.555 175.328 -0.026 0.000 1.074 73 H CA 1.399 57.270 56.048 -0.294 0.000 1.354 73 H CB -0.210 29.124 29.762 -0.712 0.000 1.397 73 H HN 0.393 nan 8.280 nan 0.000 0.516 74 A N 1.284 124.095 122.820 -0.015 0.000 1.902 74 A HA -0.140 4.180 4.320 0.000 0.000 0.217 74 A C 2.510 180.076 177.584 -0.031 0.000 1.181 74 A CA 1.342 53.340 52.037 -0.066 0.000 0.623 74 A CB -0.852 18.078 19.000 -0.117 0.000 0.818 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 L N -1.606 119.613 121.223 -0.007 0.000 2.042 75 L HA -0.161 4.179 4.340 0.000 0.000 0.210 75 L C 2.294 179.162 176.870 -0.002 0.000 1.076 75 L CA 2.385 57.228 54.840 0.006 0.000 0.749 75 L CB -0.875 41.196 42.059 0.019 0.000 0.893 75 L HN 0.536 nan 8.230 nan 0.000 0.432 76 Y N -0.509 119.709 120.300 -0.137 0.000 2.114 76 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 76 Y C 2.736 178.493 175.900 -0.239 0.000 1.143 76 Y CA 2.247 60.220 58.100 -0.211 0.000 1.135 76 Y CB -0.406 37.896 38.460 -0.263 0.000 0.980 76 Y HN 0.347 nan 8.280 nan 0.000 0.499 77 H N -0.654 118.350 119.070 -0.110 0.000 2.421 77 H HA -0.092 4.464 4.556 0.000 0.000 0.298 77 H C 2.266 177.523 175.328 -0.119 0.000 1.087 77 H CA 1.107 57.071 56.048 -0.140 0.000 1.330 77 H CB -0.384 29.302 29.762 -0.126 0.000 1.388 77 H HN 0.530 nan 8.280 nan 0.000 0.526 78 A N 0.786 123.612 122.820 0.010 0.000 1.855 78 A HA -0.143 4.177 4.320 0.000 0.000 0.215 78 A C 2.612 180.172 177.584 -0.039 0.000 1.191 78 A CA 1.952 53.995 52.037 0.011 0.000 0.613 78 A CB -0.959 18.055 19.000 0.023 0.000 0.829 78 A HN 0.346 nan 8.150 nan 0.000 0.442 79 T N 0.400 114.890 114.554 -0.108 0.000 2.685 79 T HA -0.218 4.132 4.350 0.000 0.000 0.268 79 T C 1.947 176.539 174.700 -0.179 0.000 1.034 79 T CA 1.762 63.769 62.100 -0.154 0.000 1.149 79 T CB -0.325 68.411 68.868 -0.220 0.000 0.860 79 T HN 0.298 nan 8.240 nan 0.000 0.449 80 M N 1.042 120.487 119.600 -0.258 0.000 2.108 80 M HA -0.081 4.399 4.480 0.000 0.000 0.261 80 M C 2.287 178.569 176.300 -0.030 0.000 1.066 80 M CA 1.571 56.730 55.300 -0.235 0.000 1.107 80 M CB -0.856 31.559 32.600 -0.309 0.000 1.356 80 M HN 0.407 nan 8.290 nan 0.000 0.406 81 E N -0.102 120.136 120.200 0.062 0.000 2.152 81 E HA -0.081 4.269 4.350 0.000 0.000 0.192 81 E C 2.015 178.695 176.600 0.134 0.000 0.983 81 E CA 1.050 57.554 56.400 0.174 0.000 0.818 81 E CB -0.030 29.739 29.700 0.115 0.000 0.758 81 E HN 0.478 nan 8.360 nan 0.000 0.467 82 A N 1.151 124.006 122.820 0.059 0.000 1.929 82 A HA -0.078 4.242 4.320 0.000 0.000 0.216 82 A C 2.131 179.739 177.584 0.041 0.000 1.176 82 A CA 0.692 52.763 52.037 0.056 0.000 0.628 82 A CB -0.424 18.594 19.000 0.029 0.000 0.816 82 A HN 0.125 nan 8.150 nan 0.000 0.444 83 L N -1.479 119.730 121.223 -0.024 0.000 2.362 83 L HA -0.143 4.197 4.340 0.000 0.000 0.219 83 L C 2.305 179.136 176.870 -0.064 0.000 1.134 83 L CA 0.941 55.737 54.840 -0.074 0.000 0.807 83 L CB -0.505 41.461 42.059 -0.156 0.000 0.927 83 L HN 0.504 nan 8.230 nan 0.000 0.447 84 H N -0.790 118.275 119.070 -0.008 0.000 2.387 84 H HA -0.115 4.441 4.556 0.000 0.000 0.299 84 H C 2.244 177.590 175.328 0.029 0.000 1.090 84 H CA 1.388 57.441 56.048 0.009 0.000 1.332 84 H CB -0.040 29.730 29.762 0.013 0.000 1.386 84 H HN 0.326 nan 8.280 nan 0.000 0.516 85 G N -0.416 108.485 108.800 0.168 0.000 2.408 85 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 85 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 85 G C 1.724 176.699 174.900 0.124 0.000 1.150 85 G CA 0.990 46.175 45.100 0.143 0.000 0.776 85 G HN 0.256 nan 8.290 nan 0.000 0.542 86 V N 1.501 121.463 119.914 0.080 0.000 2.379 86 V HA -0.132 3.989 4.120 0.000 0.000 0.245 86 V C 3.213 179.320 176.094 0.021 0.000 1.044 86 V CA 2.418 64.740 62.300 0.037 0.000 1.036 86 V CB -0.589 31.227 31.823 -0.012 0.000 0.664 86 V HN 0.637 nan 8.190 nan 0.000 0.453 87 T N -2.956 111.604 114.554 0.011 0.000 3.010 87 T HA 0.053 4.403 4.350 0.000 0.000 0.252 87 T C 0.940 175.662 174.700 0.037 0.000 1.047 87 T CA 0.013 62.112 62.100 -0.001 0.000 1.140 87 T CB -0.120 68.720 68.868 -0.047 0.000 0.885 87 T HN 0.361 nan 8.240 nan 0.000 0.464 88 R N 1.378 121.922 120.500 0.073 0.000 3.084 88 R HA -0.080 4.260 4.340 0.000 0.000 0.258 88 R C 0.999 177.347 176.300 0.079 0.000 0.914 88 R CA 0.238 56.393 56.100 0.092 0.000 0.646 88 R CB -1.795 28.559 30.300 0.090 0.000 1.330 88 R HN 0.886 nan 8.270 nan 0.000 0.465 89 G N -0.635 108.224 108.800 0.098 0.000 3.151 89 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 89 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 89 G C -0.699 174.238 174.900 0.061 0.000 1.682 89 G CA -0.151 44.996 45.100 0.079 0.000 1.205 89 G HN 0.253 nan 8.290 nan 0.000 0.510 90 E N 0.588 120.804 120.200 0.028 0.000 2.191 90 E HA 0.461 4.811 4.350 0.000 0.000 0.263 90 E C -0.462 176.118 176.600 -0.033 0.000 0.881 90 E CA -0.682 55.720 56.400 0.002 0.000 0.757 90 E CB 1.629 31.332 29.700 0.006 0.000 1.147 90 E HN 0.397 nan 8.360 nan 0.000 0.414 91 M N 4.820 124.377 119.600 -0.072 0.000 3.709 91 M HA 0.174 4.654 4.480 0.000 0.000 0.197 91 M C -1.230 175.029 176.300 -0.068 0.000 1.511 91 M CA 0.393 55.626 55.300 -0.112 0.000 1.688 91 M CB -0.500 31.988 32.600 -0.186 0.000 1.109 91 M HN 0.293 nan 8.290 nan 0.000 0.561 92 L N 0.893 122.088 121.223 -0.047 0.000 2.434 92 L HA 0.471 4.811 4.340 0.000 0.000 0.260 92 L C -0.292 176.558 176.870 -0.034 0.000 0.983 92 L CA -0.690 54.132 54.840 -0.031 0.000 0.820 92 L CB 2.317 44.366 42.059 -0.017 0.000 1.361 92 L HN 0.437 nan 8.230 nan 0.000 0.410 93 L N 0.711 121.915 121.223 -0.033 0.000 3.405 93 L HA 0.370 4.710 4.340 0.000 0.000 0.176 93 L C 2.043 178.893 176.870 -0.032 0.000 1.340 93 L CA 0.689 55.504 54.840 -0.041 0.000 0.975 93 L CB -0.599 41.426 42.059 -0.057 0.000 1.509 93 L HN 0.793 nan 8.230 nan 0.000 0.646 94 G N -0.845 107.939 108.800 -0.028 0.000 2.443 94 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 94 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 94 G C 1.701 176.595 174.900 -0.010 0.000 1.131 94 G CA 1.102 46.190 45.100 -0.020 0.000 0.775 94 G HN 0.293 nan 8.290 nan 0.000 0.547 95 S N -0.445 115.252 115.700 -0.006 0.000 2.453 95 S HA 0.146 4.616 4.470 0.000 0.000 0.231 95 S C 1.713 176.311 174.600 -0.004 0.000 1.005 95 S CA 0.301 58.500 58.200 -0.001 0.000 0.949 95 S CB -0.122 63.080 63.200 0.003 0.000 0.774 95 S HN 0.276 nan 8.310 nan 0.000 0.510 96 L N 1.314 122.532 121.223 -0.009 0.000 2.965 96 L HA 0.424 4.764 4.340 0.000 0.000 0.254 96 L C 0.169 177.033 176.870 -0.011 0.000 1.220 96 L CA -0.235 54.600 54.840 -0.008 0.000 1.023 96 L CB 0.349 42.404 42.059 -0.007 0.000 1.355 96 L HN 0.207 nan 8.230 nan 0.000 0.545 97 L N 1.325 122.541 121.223 -0.013 0.000 3.843 97 L HA -0.257 4.083 4.340 0.000 0.000 0.411 97 L C 0.537 177.393 176.870 -0.024 0.000 1.205 97 L CA 1.106 55.937 54.840 -0.016 0.000 0.945 97 L CB -0.919 41.134 42.059 -0.010 0.000 1.929 97 L HN 0.594 nan 8.230 nan 0.000 0.934 98 R N -2.162 118.319 120.500 -0.031 0.000 2.912 98 R HA 0.919 5.259 4.340 0.000 0.000 0.262 98 R C -0.377 175.889 176.300 -0.055 0.000 1.057 98 R CA -0.268 55.803 56.100 -0.047 0.000 0.981 98 R CB 2.095 32.363 30.300 -0.053 0.000 1.201 98 R HN 0.064 nan 8.270 nan 0.000 0.484 99 T N -0.008 114.503 114.554 -0.071 0.000 2.843 99 T HA 0.534 4.884 4.350 0.000 0.000 0.302 99 T C -1.284 173.360 174.700 -0.094 0.000 1.232 99 T CA -0.529 61.526 62.100 -0.075 0.000 1.009 99 T CB 1.789 70.619 68.868 -0.064 0.000 1.254 99 T HN 0.651 nan 8.240 nan 0.000 0.504 100 V N -0.165 119.693 119.914 -0.093 0.000 2.960 100 V HA 1.039 5.159 4.120 0.000 0.000 0.315 100 V C 0.079 176.113 176.094 -0.100 0.000 1.087 100 V CA -0.665 61.571 62.300 -0.108 0.000 0.982 100 V CB 1.745 33.506 31.823 -0.104 0.000 1.039 100 V HN 1.205 nan 8.190 nan 0.000 0.437 101 G N 2.864 111.592 108.800 -0.120 0.000 3.171 101 G HA2 0.631 4.591 3.960 0.000 0.000 0.305 101 G HA3 0.631 4.591 3.960 0.000 0.000 0.305 101 G C -1.171 173.648 174.900 -0.136 0.000 1.584 101 G CA -0.443 44.591 45.100 -0.110 0.000 1.070 101 G HN 0.731 nan 8.290 nan 0.000 0.535 102 L N 1.695 122.868 121.223 -0.084 0.000 2.334 102 L HA 0.642 4.982 4.340 0.000 0.000 0.276 102 L C 0.329 177.194 176.870 -0.008 0.000 1.014 102 L CA -1.072 53.726 54.840 -0.070 0.000 0.815 102 L CB 2.293 44.345 42.059 -0.012 0.000 1.268 102 L HN 0.294 nan 8.230 nan 0.000 0.428 103 R N 2.286 122.769 120.500 -0.027 0.000 2.428 103 R HA 0.653 4.993 4.340 0.000 0.000 0.294 103 R C -1.155 175.189 176.300 0.072 0.000 1.000 103 R CA -0.548 55.533 56.100 -0.032 0.000 0.960 103 R CB 1.614 31.898 30.300 -0.026 0.000 1.076 103 R HN 0.474 nan 8.270 nan 0.000 0.475 104 F N -0.946 118.999 119.950 -0.008 0.000 2.588 104 F HA 0.855 5.382 4.527 -0.000 0.000 0.314 104 F C -1.216 174.585 175.800 0.001 0.000 1.069 104 F CA -1.333 56.666 58.000 -0.002 0.000 0.931 104 F CB 1.745 40.737 39.000 -0.013 0.000 1.260 104 F HN 0.534 nan 8.300 nan 0.000 0.465 105 A N 1.746 124.698 122.820 0.220 0.000 2.414 105 A HA 0.799 5.119 4.320 0.000 0.000 0.306 105 A C -1.872 175.811 177.584 0.165 0.000 1.054 105 A CA -0.866 51.245 52.037 0.123 0.000 0.724 105 A CB 1.805 20.819 19.000 0.023 0.000 1.267 105 A HN 0.919 nan 8.150 nan 0.000 0.418 106 V N 3.332 123.332 119.914 0.144 0.000 2.357 106 V HA 0.341 4.461 4.120 0.000 0.000 0.281 106 V C -0.792 175.345 176.094 0.072 0.000 1.015 106 V CA -0.237 62.130 62.300 0.112 0.000 0.827 106 V CB 0.739 32.644 31.823 0.136 0.000 1.018 106 V HN 0.756 nan 8.190 nan 0.000 0.432 107 L N 4.573 125.810 121.223 0.024 0.000 2.357 107 L HA 0.663 5.003 4.340 0.000 0.000 0.273 107 L C 0.219 177.161 176.870 0.120 0.000 1.080 107 L CA 0.173 55.016 54.840 0.004 0.000 0.803 107 L CB 1.251 43.168 42.059 -0.236 0.000 1.174 107 L HN 0.589 nan 8.230 nan 0.000 0.443 108 R N 1.277 121.932 120.500 0.258 0.000 2.621 108 R HA 0.778 5.118 4.340 0.000 0.000 0.284 108 R C -0.858 175.753 176.300 0.518 0.000 0.998 108 R CA -0.209 56.089 56.100 0.329 0.000 0.895 108 R CB 1.928 32.356 30.300 0.213 0.000 1.195 108 R HN 0.800 nan 8.270 nan 0.000 0.450 109 G N 1.837 110.936 108.800 0.498 0.000 2.341 109 G HA2 -0.023 3.937 3.960 0.000 0.000 0.293 109 G HA3 -0.023 3.937 3.960 0.000 0.000 0.293 109 G C -1.975 173.141 174.900 0.360 0.000 1.298 109 G CA -0.921 44.366 45.100 0.312 0.000 0.868 109 G HN 0.486 nan 8.290 nan 0.000 0.540 110 N N 1.107 119.875 118.700 0.114 0.000 2.439 110 N HA 0.545 5.286 4.740 0.000 0.000 0.249 110 N C -1.562 173.996 175.510 0.080 0.000 1.003 110 N CA -2.219 50.962 53.050 0.219 0.000 0.942 110 N CB 1.922 40.510 38.487 0.167 0.000 1.115 110 N HN 0.174 nan 8.380 nan 0.000 0.505 111 P HA 0.138 nan 4.420 nan 0.000 0.262 111 P C -0.766 176.376 177.300 -0.264 0.000 1.304 111 P CA 0.218 63.284 63.100 -0.057 0.000 0.859 111 P CB -0.025 31.578 31.700 -0.163 0.000 1.310 112 Y N -0.135 120.164 120.300 -0.001 0.000 2.488 112 Y HA 0.277 4.827 4.550 0.000 0.000 0.325 112 Y C 2.055 177.999 175.900 0.073 0.000 1.204 112 Y CA -0.648 57.462 58.100 0.017 0.000 1.229 112 Y CB 0.967 39.416 38.460 -0.018 0.000 1.274 112 Y HN -0.243 nan 8.280 nan 0.000 0.493 113 E N 0.101 120.461 120.200 0.267 0.000 2.047 113 E HA -0.113 4.237 4.350 0.000 0.000 0.191 113 E C 0.374 177.062 176.600 0.146 0.000 0.987 113 E CA 1.007 57.525 56.400 0.198 0.000 0.799 113 E CB -0.018 29.765 29.700 0.137 0.000 0.752 113 E HN 0.332 nan 8.360 nan 0.000 0.449 114 S N 0.576 116.359 115.700 0.138 0.000 2.548 114 S HA -0.007 4.463 4.470 0.000 0.000 0.277 114 S C 0.842 175.504 174.600 0.104 0.000 1.315 114 S CA -0.327 57.929 58.200 0.092 0.000 1.050 114 S CB 1.056 64.290 63.200 0.058 0.000 0.918 114 S HN 0.275 nan 8.310 nan 0.000 0.497 115 E N 5.055 125.299 120.200 0.073 0.000 2.358 115 E HA 0.090 4.440 4.350 0.000 0.000 0.195 115 E C 1.623 178.267 176.600 0.072 0.000 1.010 115 E CA 1.206 57.648 56.400 0.069 0.000 0.856 115 E CB -0.367 29.357 29.700 0.039 0.000 0.795 115 E HN 0.628 nan 8.360 nan 0.000 0.504 116 A N 1.236 124.090 122.820 0.056 0.000 2.019 116 A HA -0.182 4.138 4.320 0.000 0.000 0.219 116 A C 1.933 179.552 177.584 0.059 0.000 1.164 116 A CA 1.443 53.505 52.037 0.042 0.000 0.644 116 A CB -0.442 18.570 19.000 0.021 0.000 0.805 116 A HN 0.254 nan 8.150 nan 0.000 0.449 117 E N -0.517 119.744 120.200 0.102 0.000 2.150 117 E HA 0.124 4.474 4.350 0.000 0.000 0.193 117 E C 1.452 178.222 176.600 0.284 0.000 0.985 117 E CA 0.735 57.250 56.400 0.191 0.000 0.814 117 E CB -0.676 29.128 29.700 0.175 0.000 0.752 117 E HN 0.747 nan 8.360 nan 0.000 0.466 118 G N 1.741 110.680 108.800 0.231 0.000 2.698 118 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 118 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 118 G C -0.726 174.350 174.900 0.295 0.000 1.352 118 G CA -0.111 45.096 45.100 0.178 0.000 0.879 118 G HN 0.149 nan 8.290 nan 0.000 0.567 119 D N -0.032 120.472 120.400 0.174 0.000 2.389 119 D HA 0.503 5.143 4.640 0.000 0.000 0.247 119 D C 0.018 176.437 176.300 0.199 0.000 1.128 119 D CA 0.536 54.672 54.000 0.228 0.000 0.884 119 D CB 0.473 41.353 40.800 0.133 0.000 1.194 119 D HN 0.418 nan 8.370 nan 0.000 0.441 120 W N 1.396 122.819 121.300 0.205 0.000 2.762 120 W HA 0.614 5.274 4.660 -0.000 0.000 0.355 120 W C -0.170 176.451 176.519 0.169 0.000 1.124 120 W CA -0.794 56.674 57.345 0.205 0.000 1.141 120 W CB 1.067 30.681 29.460 0.257 0.000 1.432 120 W HN 0.110 nan 8.180 nan 0.000 0.586 121 I N 1.619 122.405 120.570 0.359 0.000 2.608 121 I HA 0.733 4.903 4.170 0.000 0.000 0.295 121 I C -1.034 175.199 176.117 0.193 0.000 1.049 121 I CA -0.943 60.488 61.300 0.219 0.000 1.063 121 I CB 1.506 39.578 38.000 0.120 0.000 1.248 121 I HN 0.472 nan 8.210 nan 0.000 0.424 122 A N 6.987 129.880 122.820 0.121 0.000 2.375 122 A HA 0.630 4.950 4.320 0.000 0.000 0.291 122 A C -1.401 176.218 177.584 0.058 0.000 1.160 122 A CA -0.423 51.661 52.037 0.078 0.000 0.747 122 A CB 1.155 20.169 19.000 0.023 0.000 1.170 122 A HN 0.385 nan 8.150 nan 0.000 0.458 123 V N 2.708 122.658 119.914 0.060 0.000 2.385 123 V HA 0.421 4.541 4.120 0.000 0.000 0.269 123 V C 0.315 176.450 176.094 0.069 0.000 1.043 123 V CA 0.012 62.346 62.300 0.056 0.000 0.906 123 V CB 1.041 32.873 31.823 0.015 0.000 0.995 123 V HN 0.843 nan 8.190 nan 0.000 0.467 124 S N 6.234 121.991 115.700 0.095 0.000 2.472 124 S HA 0.782 5.252 4.470 0.000 0.000 0.303 124 S C -0.580 174.109 174.600 0.149 0.000 1.099 124 S CA -0.549 57.722 58.200 0.117 0.000 1.077 124 S CB 1.365 64.625 63.200 0.101 0.000 1.031 124 S HN 0.515 nan 8.310 nan 0.000 0.487 125 L N 3.481 124.792 121.223 0.147 0.000 2.381 125 L HA 0.586 4.926 4.340 0.000 0.000 0.274 125 L C -1.366 175.547 176.870 0.072 0.000 0.988 125 L CA -0.787 54.123 54.840 0.117 0.000 0.824 125 L CB 1.398 43.495 42.059 0.063 0.000 1.263 125 L HN 0.678 nan 8.230 nan 0.000 0.410 126 Y N 2.288 122.497 120.300 -0.151 0.000 2.457 126 Y HA 0.842 5.393 4.550 0.000 0.000 0.343 126 Y C -0.061 175.684 175.900 -0.258 0.000 0.994 126 Y CA -0.182 57.688 58.100 -0.383 0.000 1.031 126 Y CB 2.255 40.444 38.460 -0.451 0.000 1.246 126 Y HN 0.645 nan 8.280 nan 0.000 0.449 127 G N 1.875 110.005 108.800 -1.116 0.000 2.552 127 G HA2 0.405 4.365 3.960 0.000 0.000 0.137 127 G HA3 0.405 4.365 3.960 0.000 0.000 0.137 127 G C -1.256 173.251 174.900 -0.656 0.000 1.135 127 G CA -0.209 44.384 45.100 -0.845 0.000 1.047 127 G HN 0.997 nan 8.290 nan 0.000 0.501 128 T N -1.492 112.837 114.554 -0.375 0.000 2.876 128 T HA 0.751 5.101 4.350 0.000 0.000 0.289 128 T C -0.891 173.673 174.700 -0.226 0.000 1.014 128 T CA -0.495 61.443 62.100 -0.270 0.000 0.986 128 T CB 2.159 70.905 68.868 -0.202 0.000 1.021 128 T HN 0.949 nan 8.240 nan 0.000 0.458 129 I N 1.604 122.019 120.570 -0.257 0.000 2.465 129 I HA 0.750 4.920 4.170 0.000 0.000 0.291 129 I C 0.153 176.092 176.117 -0.297 0.000 1.014 129 I CA -0.032 61.117 61.300 -0.252 0.000 1.093 129 I CB 1.341 39.199 38.000 -0.236 0.000 1.267 129 I HN 1.159 nan 8.210 nan 0.000 0.431 130 G N 4.303 112.989 108.800 -0.190 0.000 2.341 130 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 130 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 130 G C -1.470 173.378 174.900 -0.087 0.000 1.274 130 G CA -0.194 44.819 45.100 -0.144 0.000 0.853 130 G HN 0.841 nan 8.290 nan 0.000 0.493 131 A N 0.203 122.988 122.820 -0.058 0.000 2.466 131 A HA 0.586 4.906 4.320 0.000 0.000 0.238 131 A C -0.758 176.800 177.584 -0.043 0.000 1.074 131 A CA -0.049 51.964 52.037 -0.040 0.000 0.774 131 A CB -0.089 18.896 19.000 -0.025 0.000 1.015 131 A HN 0.344 nan 8.150 nan 0.000 0.498 132 P HA -0.137 nan 4.420 nan 0.000 0.219 132 P C -0.059 177.221 177.300 -0.033 0.000 1.145 132 P CA 1.196 64.275 63.100 -0.035 0.000 0.813 132 P CB -0.165 31.518 31.700 -0.027 0.000 0.771 133 I N -1.114 119.438 120.570 -0.029 0.000 2.440 133 I HA 0.141 4.311 4.170 0.000 0.000 0.294 133 I C 0.925 177.025 176.117 -0.030 0.000 0.995 133 I CA -0.956 60.329 61.300 -0.025 0.000 1.306 133 I CB 1.011 39.000 38.000 -0.018 0.000 1.407 133 I HN -0.316 nan 8.210 nan 0.000 0.501 134 K N 2.812 123.195 120.400 -0.028 0.000 2.258 134 K HA 0.382 4.702 4.320 0.000 0.000 0.264 134 K C 0.992 177.580 176.600 -0.021 0.000 1.007 134 K CA 1.092 57.362 56.287 -0.030 0.000 0.941 134 K CB 0.729 33.212 32.500 -0.029 0.000 0.966 134 K HN 0.871 nan 8.250 nan 0.000 0.480 135 G N 1.683 110.471 108.800 -0.019 0.000 2.383 135 G HA2 -0.286 3.674 3.960 0.000 0.000 0.229 135 G HA3 -0.286 3.674 3.960 0.000 0.000 0.229 135 G C 0.200 175.098 174.900 -0.004 0.000 1.089 135 G CA -0.019 45.077 45.100 -0.008 0.000 0.640 135 G HN 0.495 nan 8.290 nan 0.000 0.510 136 L N 2.622 123.839 121.223 -0.011 0.000 2.583 136 L HA 0.481 4.821 4.340 0.000 0.000 0.239 136 L C 0.508 177.364 176.870 -0.024 0.000 1.347 136 L CA 0.317 55.152 54.840 -0.008 0.000 1.246 136 L CB -0.481 41.571 42.059 -0.010 0.000 1.496 136 L HN 0.636 nan 8.230 nan 0.000 0.413 137 E N -0.505 119.684 120.200 -0.018 0.000 2.400 137 E HA 0.345 4.695 4.350 0.000 0.000 0.285 137 E C -1.368 175.230 176.600 -0.003 0.000 1.005 137 E CA -0.977 55.383 56.400 -0.066 0.000 0.816 137 E CB 1.125 30.767 29.700 -0.097 0.000 1.220 137 E HN 0.337 nan 8.360 nan 0.000 0.426 138 H N -0.326 118.731 119.070 -0.021 0.000 2.754 138 H HA 0.546 5.102 4.556 -0.000 0.000 0.352 138 H C -0.615 174.694 175.328 -0.033 0.000 1.213 138 H CA -1.043 54.998 56.048 -0.012 0.000 1.244 138 H CB 0.972 30.740 29.762 0.010 0.000 1.843 138 H HN 0.477 nan 8.280 nan 0.000 0.587 139 E N -0.051 120.240 120.200 0.152 0.000 2.398 139 E HA 0.244 4.595 4.350 0.000 0.000 0.263 139 E C -0.596 176.070 176.600 0.111 0.000 1.046 139 E CA 0.044 56.472 56.400 0.046 0.000 0.908 139 E CB 0.889 30.682 29.700 0.155 0.000 0.963 139 E HN 0.549 nan 8.360 nan 0.000 0.431 140 T N 2.273 116.779 114.554 -0.081 0.000 2.912 140 T HA 0.542 4.892 4.350 0.000 0.000 0.299 140 T C -1.561 173.083 174.700 -0.093 0.000 1.052 140 T CA -0.534 61.564 62.100 -0.003 0.000 0.996 140 T CB 0.411 69.235 68.868 -0.073 0.000 1.070 140 T HN 0.279 nan 8.240 nan 0.000 0.465 141 F N 1.225 121.238 119.950 0.106 0.000 2.654 141 F HA 0.871 5.398 4.527 0.000 0.000 0.334 141 F C 0.770 176.622 175.800 0.087 0.000 1.078 141 F CA -0.267 57.815 58.000 0.135 0.000 0.986 141 F CB 2.667 41.750 39.000 0.138 0.000 1.362 141 F HN 0.834 nan 8.300 nan 0.000 0.498 142 G N 0.668 109.679 108.800 0.352 0.000 2.174 142 G HA2 0.484 4.444 3.960 0.000 0.000 0.312 142 G HA3 0.484 4.444 3.960 0.000 0.000 0.312 142 G C -2.643 172.359 174.900 0.170 0.000 1.663 142 G CA -0.609 44.611 45.100 0.201 0.000 0.920 142 G HN 0.527 nan 8.290 nan 0.000 0.664 143 V N 1.083 121.076 119.914 0.131 0.000 2.531 143 V HA 0.916 5.036 4.120 0.000 0.000 0.301 143 V C 0.577 176.719 176.094 0.079 0.000 1.034 143 V CA -0.064 62.295 62.300 0.097 0.000 0.865 143 V CB 1.947 33.816 31.823 0.077 0.000 0.995 143 V HN 1.300 nan 8.190 nan 0.000 0.424 144 G N 4.557 113.400 108.800 0.072 0.000 2.609 144 G HA2 0.790 4.750 3.960 0.000 0.000 0.308 144 G HA3 0.790 4.750 3.960 0.000 0.000 0.308 144 G C -1.207 173.749 174.900 0.093 0.000 1.369 144 G CA -0.472 44.674 45.100 0.077 0.000 0.958 144 G HN 0.586 nan 8.290 nan 0.000 0.499 145 I N 1.744 122.389 120.570 0.127 0.000 2.465 145 I HA 0.432 4.602 4.170 0.000 0.000 0.291 145 I C -0.331 175.946 176.117 0.267 0.000 1.014 145 I CA -0.735 60.684 61.300 0.199 0.000 1.093 145 I CB 2.366 40.482 38.000 0.194 0.000 1.267 145 I HN 0.469 nan 8.210 nan 0.000 0.431 146 N N 3.405 122.283 118.700 0.297 0.000 2.396 146 N HA 0.295 5.035 4.740 0.000 0.000 0.275 146 N C -1.184 174.344 175.510 0.031 0.000 1.218 146 N CA -0.736 52.410 53.050 0.161 0.000 0.812 146 N CB 1.657 40.131 38.487 -0.021 0.000 1.592 146 N HN 0.655 nan 8.380 nan 0.000 0.480 147 H N 2.253 121.081 119.070 -0.403 0.000 2.764 147 H HA 0.366 4.922 4.556 0.000 0.000 0.341 147 H C -0.617 174.473 175.328 -0.396 0.000 1.072 147 H CA -0.005 55.489 56.048 -0.923 0.000 1.444 147 H CB 1.241 30.305 29.762 -1.164 0.000 1.458 147 H HN 0.495 nan 8.280 nan 0.000 0.572 148 I N 0.000 120.391 120.570 -0.298 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.208 61.300 -0.153 0.000 1.566 148 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494