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 1tp6_1_A DATA FIRST_RESID 3 DATA SEQUENCE CAYRREIHHA HVAIRDWLAG DSRADALDAL MARFAEDFSM VTPHGVVLDK DATA SEQUENCE TALGELFRSK GGTRPGLRIE IDGESLLASG VDGATLAYRE IQSDAAGRSE DATA SEQUENCE RLSTVVLHRD DEGRLYWRHL QETFCG 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.904 174.990 -0.144 0.000 1.270 3 C CA 0.000 58.963 59.018 -0.092 0.000 1.963 3 C CB 0.000 27.714 27.740 -0.044 0.000 2.134 4 A N -0.349 122.334 122.820 -0.228 0.000 1.933 4 A HA 0.048 4.362 4.320 -0.010 0.000 0.218 4 A C 1.589 179.010 177.584 -0.272 0.000 1.175 4 A CA 2.116 53.972 52.037 -0.302 0.000 0.628 4 A CB -0.858 17.889 19.000 -0.421 0.000 0.814 4 A HN 1.037 nan 8.150 nan 0.000 0.444 5 Y N -0.377 119.856 120.300 -0.113 0.000 2.163 5 Y HA -0.125 4.434 4.550 0.014 0.000 0.288 5 Y C 2.538 178.371 175.900 -0.110 0.000 1.136 5 Y CA 1.395 59.420 58.100 -0.124 0.000 1.147 5 Y CB -0.588 37.809 38.460 -0.104 0.000 0.987 5 Y HN 0.331 nan 8.280 nan 0.000 0.509 6 R N 0.807 121.351 120.500 0.072 0.000 2.081 6 R HA -0.202 4.132 4.340 -0.010 0.000 0.235 6 R C 2.464 178.774 176.300 0.015 0.000 1.131 6 R CA 1.689 57.817 56.100 0.047 0.000 0.960 6 R CB -0.266 30.037 30.300 0.005 0.000 0.856 6 R HN 0.275 nan 8.270 nan 0.000 0.436 7 R N 0.312 120.738 120.500 -0.123 0.000 2.081 7 R HA -0.196 4.138 4.340 -0.010 0.000 0.235 7 R C 2.067 178.205 176.300 -0.270 0.000 1.131 7 R CA 2.012 57.934 56.100 -0.295 0.000 0.960 7 R CB -0.211 29.855 30.300 -0.388 0.000 0.856 7 R HN 0.185 nan 8.270 nan 0.000 0.436 8 E N 0.887 121.015 120.200 -0.120 0.000 2.077 8 E HA -0.155 4.189 4.350 -0.010 0.000 0.193 8 E C 1.845 178.564 176.600 0.199 0.000 0.989 8 E CA 1.630 58.040 56.400 0.016 0.000 0.800 8 E CB -0.256 29.439 29.700 -0.008 0.000 0.746 8 E HN 0.491 nan 8.360 nan 0.000 0.452 9 I N -0.175 120.483 120.570 0.146 0.000 2.179 9 I HA -0.287 3.877 4.170 -0.010 0.000 0.242 9 I C 2.147 178.423 176.117 0.264 0.000 1.088 9 I CA 1.558 62.988 61.300 0.216 0.000 1.357 9 I CB -0.364 37.551 38.000 -0.142 0.000 1.051 9 I HN 0.228 nan 8.210 nan 0.000 0.409 10 H N -0.416 118.710 119.070 0.094 0.000 2.299 10 H HA -0.143 4.406 4.556 -0.012 0.000 0.302 10 H C 2.274 177.753 175.328 0.251 0.000 1.078 10 H CA 1.865 58.000 56.048 0.144 0.000 1.323 10 H CB -0.397 29.415 29.762 0.082 0.000 1.381 10 H HN 0.394 nan 8.280 nan 0.000 0.498 11 H N -0.786 118.399 119.070 0.192 0.000 2.387 11 H HA -0.098 4.454 4.556 -0.007 0.000 0.299 11 H C 2.271 177.618 175.328 0.031 0.000 1.099 11 H CA 0.318 56.422 56.048 0.093 0.000 1.315 11 H CB 0.099 29.894 29.762 0.055 0.000 1.380 11 H HN 0.425 nan 8.280 nan 0.000 0.513 12 A N 0.949 123.860 122.820 0.152 0.000 1.902 12 A HA -0.191 4.123 4.320 -0.010 0.000 0.217 12 A C 1.875 179.323 177.584 -0.227 0.000 1.181 12 A CA 1.381 53.346 52.037 -0.120 0.000 0.623 12 A CB -0.493 18.347 19.000 -0.266 0.000 0.818 12 A HN 0.481 nan 8.150 nan 0.000 0.443 13 H N -0.995 118.082 119.070 0.013 0.000 2.462 13 H HA -0.011 4.537 4.556 -0.012 0.000 0.292 13 H C 2.223 177.559 175.328 0.013 0.000 1.049 13 H CA 1.471 57.523 56.048 0.006 0.000 1.334 13 H CB -0.092 29.672 29.762 0.003 0.000 1.404 13 H HN 0.313 nan 8.280 nan 0.000 0.544 14 V N 0.998 120.980 119.914 0.115 0.000 2.358 14 V HA -0.197 3.917 4.120 -0.010 0.000 0.246 14 V C 2.767 178.870 176.094 0.015 0.000 1.047 14 V CA 1.426 63.767 62.300 0.069 0.000 1.035 14 V CB -0.802 31.055 31.823 0.057 0.000 0.658 14 V HN 0.431 nan 8.190 nan 0.000 0.452 15 A N -0.115 122.691 122.820 -0.025 0.000 1.898 15 A HA -0.147 4.167 4.320 -0.010 0.000 0.216 15 A C 2.169 179.710 177.584 -0.071 0.000 1.181 15 A CA 1.748 53.750 52.037 -0.059 0.000 0.620 15 A CB -0.489 18.448 19.000 -0.106 0.000 0.819 15 A HN 0.496 nan 8.150 nan 0.000 0.442 16 I N -1.021 119.473 120.570 -0.126 0.000 2.179 16 I HA -0.243 3.921 4.170 -0.010 0.000 0.242 16 I C 2.731 178.844 176.117 -0.007 0.000 1.088 16 I CA 1.578 62.778 61.300 -0.166 0.000 1.357 16 I CB -0.328 37.577 38.000 -0.159 0.000 1.051 16 I HN 0.373 nan 8.210 nan 0.000 0.409 17 R N 1.048 121.571 120.500 0.039 0.000 2.083 17 R HA -0.216 4.118 4.340 -0.010 0.000 0.237 17 R C 1.829 178.147 176.300 0.031 0.000 1.137 17 R CA 2.203 58.335 56.100 0.054 0.000 0.951 17 R CB -0.281 30.058 30.300 0.064 0.000 0.851 17 R HN 0.295 nan 8.270 nan 0.000 0.434 18 D N -0.248 120.171 120.400 0.032 0.000 2.144 18 D HA -0.236 4.398 4.640 -0.010 0.000 0.199 18 D C 1.519 177.839 176.300 0.032 0.000 0.984 18 D CA 1.003 55.018 54.000 0.025 0.000 0.834 18 D CB -0.528 40.291 40.800 0.032 0.000 0.955 18 D HN 0.446 nan 8.370 nan 0.000 0.465 19 W N 1.376 122.606 121.300 -0.116 0.000 2.379 19 W HA -0.126 4.529 4.660 -0.009 0.000 0.307 19 W C 1.755 178.221 176.519 -0.088 0.000 1.200 19 W CA 0.706 57.972 57.345 -0.132 0.000 1.297 19 W CB -0.303 29.011 29.460 -0.244 0.000 1.140 19 W HN -0.029 nan 8.180 nan 0.000 0.507 20 L N 1.064 122.211 121.223 -0.126 0.000 2.093 20 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 20 L C 2.712 179.481 176.870 -0.168 0.000 1.085 20 L CA 1.402 56.153 54.840 -0.148 0.000 0.755 20 L CB -1.176 40.901 42.059 0.031 0.000 0.904 20 L HN -0.045 nan 8.230 nan 0.000 0.435 21 A N -0.516 122.234 122.820 -0.117 0.000 2.169 21 A HA 0.235 4.549 4.320 -0.010 0.000 0.212 21 A C 1.769 179.271 177.584 -0.138 0.000 1.153 21 A CA 0.829 52.808 52.037 -0.096 0.000 0.756 21 A CB -0.380 18.593 19.000 -0.046 0.000 0.813 21 A HN 0.530 nan 8.150 nan 0.000 0.471 22 G N -0.631 108.037 108.800 -0.220 0.000 2.136 22 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.242 22 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.242 22 G C -0.222 174.598 174.900 -0.134 0.000 0.989 22 G CA 0.297 45.258 45.100 -0.231 0.000 0.682 22 G HN 0.453 nan 8.290 nan 0.000 0.522 23 D N 1.167 121.514 120.400 -0.089 0.000 3.035 23 D HA 0.328 4.963 4.640 -0.010 0.000 0.290 23 D C 0.884 177.179 176.300 -0.009 0.000 1.360 23 D CA 0.633 54.608 54.000 -0.041 0.000 0.862 23 D CB 0.443 41.227 40.800 -0.027 0.000 1.078 23 D HN 0.573 nan 8.370 nan 0.000 0.487 24 S N -0.277 115.428 115.700 0.008 0.000 2.651 24 S HA 0.613 5.077 4.470 -0.010 0.000 0.291 24 S C 0.601 175.243 174.600 0.069 0.000 1.141 24 S CA -1.008 57.240 58.200 0.081 0.000 1.027 24 S CB 2.257 65.602 63.200 0.241 0.000 1.043 24 S HN 0.260 nan 8.310 nan 0.000 0.530 25 R N 0.658 121.197 120.500 0.065 0.000 2.747 25 R HA 0.630 4.964 4.340 -0.010 0.000 0.278 25 R C 0.143 176.479 176.300 0.061 0.000 1.153 25 R CA -0.522 55.603 56.100 0.042 0.000 1.206 25 R CB -0.159 30.152 30.300 0.019 0.000 1.161 25 R HN 0.728 nan 8.270 nan 0.000 0.589 26 A N 0.989 123.832 122.820 0.039 0.000 2.450 26 A HA 0.135 4.449 4.320 -0.010 0.000 0.255 26 A C 0.033 177.638 177.584 0.036 0.000 1.096 26 A CA 0.551 52.613 52.037 0.042 0.000 0.778 26 A CB -0.356 18.659 19.000 0.025 0.000 1.031 26 A HN 0.951 nan 8.150 nan 0.000 0.494 27 D N 0.686 121.115 120.400 0.049 0.000 2.800 27 D HA -0.197 4.437 4.640 -0.010 0.000 0.232 27 D C 1.021 177.307 176.300 -0.023 0.000 1.137 27 D CA 1.487 55.496 54.000 0.015 0.000 0.718 27 D CB -1.099 39.701 40.800 0.001 0.000 1.084 27 D HN 0.886 nan 8.370 nan 0.000 0.432 28 A N -0.491 122.338 122.820 0.016 0.000 1.902 28 A HA -0.119 4.195 4.320 -0.010 0.000 0.217 28 A C 2.102 179.520 177.584 -0.276 0.000 1.181 28 A CA 1.572 53.587 52.037 -0.036 0.000 0.623 28 A CB -0.438 18.661 19.000 0.164 0.000 0.818 28 A HN 0.468 nan 8.150 nan 0.000 0.443 29 L N 0.247 121.122 121.223 -0.580 0.000 2.042 29 L HA -0.180 4.154 4.340 -0.010 0.000 0.210 29 L C 1.658 178.279 176.870 -0.416 0.000 1.076 29 L CA 2.491 56.816 54.840 -0.859 0.000 0.749 29 L CB -0.819 40.558 42.059 -1.136 0.000 0.893 29 L HN 0.359 nan 8.230 nan 0.000 0.432 30 D N -0.243 120.009 120.400 -0.248 0.000 2.117 30 D HA -0.156 4.478 4.640 -0.010 0.000 0.197 30 D C 2.196 178.437 176.300 -0.099 0.000 0.987 30 D CA 1.560 55.480 54.000 -0.134 0.000 0.829 30 D CB -0.217 40.536 40.800 -0.078 0.000 0.961 30 D HN 0.479 nan 8.370 nan 0.000 0.460 31 A N 0.764 123.522 122.820 -0.103 0.000 1.902 31 A HA -0.153 4.161 4.320 -0.010 0.000 0.217 31 A C 2.163 179.696 177.584 -0.085 0.000 1.181 31 A CA 1.119 53.113 52.037 -0.072 0.000 0.623 31 A CB -0.672 18.288 19.000 -0.066 0.000 0.818 31 A HN 0.257 nan 8.150 nan 0.000 0.443 32 L N -1.001 120.133 121.223 -0.149 0.000 2.027 32 L HA -0.100 4.234 4.340 -0.010 0.000 0.206 32 L C 2.187 179.057 176.870 0.000 0.000 1.074 32 L CA 2.021 56.771 54.840 -0.149 0.000 0.745 32 L CB -0.508 41.365 42.059 -0.310 0.000 0.898 32 L HN 0.283 nan 8.230 nan 0.000 0.433 33 M N -0.345 119.246 119.600 -0.016 0.000 2.374 33 M HA -0.018 4.456 4.480 -0.010 0.000 0.264 33 M C 2.227 178.639 176.300 0.187 0.000 1.067 33 M CA 1.276 56.647 55.300 0.119 0.000 1.103 33 M CB -1.741 30.842 32.600 -0.028 0.000 1.402 33 M HN 0.464 nan 8.290 nan 0.000 0.444 34 A N 0.150 123.022 122.820 0.088 0.000 2.168 34 A HA -0.098 4.216 4.320 -0.010 0.000 0.215 34 A C 2.206 179.871 177.584 0.134 0.000 1.152 34 A CA 0.829 52.930 52.037 0.106 0.000 0.716 34 A CB -0.515 18.523 19.000 0.064 0.000 0.794 34 A HN 0.501 nan 8.150 nan 0.000 0.465 35 R N -1.605 118.907 120.500 0.020 0.000 2.276 35 R HA 0.114 4.448 4.340 -0.010 0.000 0.203 35 R C -0.675 175.506 176.300 -0.198 0.000 1.017 35 R CA 0.154 56.167 56.100 -0.144 0.000 1.010 35 R CB -0.063 29.974 30.300 -0.438 0.000 0.900 35 R HN 0.482 nan 8.270 nan 0.000 0.469 36 F N 1.009 120.975 119.950 0.028 0.000 2.408 36 F HA 0.380 4.902 4.527 -0.008 0.000 0.344 36 F C 0.792 176.684 175.800 0.152 0.000 1.112 36 F CA -1.169 56.825 58.000 -0.010 0.000 1.096 36 F CB 0.888 39.666 39.000 -0.369 0.000 1.129 36 F HN -0.055 nan 8.300 nan 0.000 0.486 37 A N 2.510 125.564 122.820 0.391 0.000 2.448 37 A HA 0.079 4.393 4.320 -0.010 0.000 0.239 37 A C 1.611 179.338 177.584 0.239 0.000 1.080 37 A CA -0.204 51.986 52.037 0.254 0.000 0.779 37 A CB 0.153 19.301 19.000 0.247 0.000 1.026 37 A HN 0.971 nan 8.150 nan 0.000 0.499 38 E N 0.223 120.489 120.200 0.109 0.000 2.085 38 E HA -0.240 4.104 4.350 -0.010 0.000 0.194 38 E C 0.412 177.091 176.600 0.132 0.000 0.994 38 E CA 1.655 58.112 56.400 0.096 0.000 0.801 38 E CB -0.046 29.671 29.700 0.028 0.000 0.743 38 E HN 0.808 nan 8.360 nan 0.000 0.453 39 D N -0.201 120.275 120.400 0.128 0.000 2.370 39 D HA -0.058 4.576 4.640 -0.010 0.000 0.230 39 D C 0.159 176.576 176.300 0.195 0.000 1.143 39 D CA -0.452 53.620 54.000 0.120 0.000 0.834 39 D CB -0.929 39.905 40.800 0.056 0.000 0.944 39 D HN 0.074 nan 8.370 nan 0.000 0.504 40 F N 2.752 122.791 119.950 0.148 0.000 2.563 40 F HA 0.276 4.794 4.527 -0.016 0.000 0.363 40 F C 0.207 176.105 175.800 0.164 0.000 1.123 40 F CA -0.225 57.907 58.000 0.220 0.000 1.307 40 F CB 0.718 39.917 39.000 0.332 0.000 1.115 40 F HN 0.009 nan 8.300 nan 0.000 0.592 41 S N 7.241 122.447 115.700 -0.823 0.000 2.540 41 S HA 0.743 5.207 4.470 -0.010 0.000 0.275 41 S C -0.826 173.185 174.600 -0.981 0.000 1.123 41 S CA -0.975 56.835 58.200 -0.650 0.000 0.907 41 S CB 1.706 64.821 63.200 -0.142 0.000 1.081 41 S HN 1.036 nan 8.310 nan 0.000 0.476 42 M N 0.965 120.175 119.600 -0.649 0.000 2.575 42 M HA 0.838 5.312 4.480 -0.010 0.000 0.284 42 M C -2.152 174.026 176.300 -0.205 0.000 1.253 42 M CA -0.935 54.090 55.300 -0.459 0.000 0.861 42 M CB 2.125 34.612 32.600 -0.189 0.000 1.733 42 M HN 0.378 nan 8.290 nan 0.000 0.462 43 V N 2.160 121.983 119.914 -0.150 0.000 2.378 43 V HA 0.470 4.584 4.120 -0.010 0.000 0.288 43 V C 0.390 176.481 176.094 -0.005 0.000 1.016 43 V CA -0.365 61.908 62.300 -0.046 0.000 0.840 43 V CB 1.434 33.252 31.823 -0.008 0.000 0.994 43 V HN 1.041 nan 8.190 nan 0.000 0.431 44 T N 3.024 117.594 114.554 0.026 0.000 2.754 44 T HA 0.298 4.642 4.350 -0.010 0.000 0.286 44 T C -1.732 173.009 174.700 0.069 0.000 0.997 44 T CA -1.629 60.514 62.100 0.071 0.000 0.982 44 T CB 1.224 70.160 68.868 0.113 0.000 1.027 44 T HN 0.399 nan 8.240 nan 0.000 0.529 45 P HA -0.005 nan 4.420 nan 0.000 0.228 45 P C 0.538 177.752 177.300 -0.143 0.000 1.151 45 P CA 0.987 64.073 63.100 -0.025 0.000 0.770 45 P CB -0.150 31.538 31.700 -0.020 0.000 0.786 46 H N -2.172 116.895 119.070 -0.006 0.000 2.539 46 H HA 0.321 4.870 4.556 -0.010 0.000 0.267 46 H C 1.490 176.807 175.328 -0.018 0.000 0.982 46 H CA 0.716 56.747 56.048 -0.028 0.000 1.146 46 H CB -0.447 29.292 29.762 -0.037 0.000 1.382 46 H HN 0.033 nan 8.280 nan 0.000 0.577 47 G N 0.559 109.405 108.800 0.075 0.000 2.160 47 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.251 47 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.251 47 G C -0.132 174.794 174.900 0.043 0.000 1.008 47 G CA 0.365 45.493 45.100 0.046 0.000 0.724 47 G HN 0.257 nan 8.290 nan 0.000 0.514 48 V N 0.285 120.230 119.914 0.053 0.000 2.481 48 V HA 0.576 4.690 4.120 -0.010 0.000 0.286 48 V C 0.792 176.885 176.094 -0.002 0.000 1.042 48 V CA -0.782 61.530 62.300 0.019 0.000 0.928 48 V CB 1.930 33.757 31.823 0.007 0.000 0.986 48 V HN 0.231 nan 8.190 nan 0.000 0.462 49 V N 6.491 126.395 119.914 -0.016 0.000 2.439 49 V HA 0.486 4.600 4.120 -0.010 0.000 0.282 49 V C -0.174 175.892 176.094 -0.048 0.000 1.039 49 V CA -0.367 61.913 62.300 -0.033 0.000 0.913 49 V CB 1.311 33.120 31.823 -0.024 0.000 0.983 49 V HN 0.597 nan 8.190 nan 0.000 0.460 50 L N 4.699 125.878 121.223 -0.072 0.000 2.410 50 L HA 0.557 4.891 4.340 -0.010 0.000 0.270 50 L C -0.535 176.292 176.870 -0.071 0.000 0.983 50 L CA -0.817 53.983 54.840 -0.067 0.000 0.822 50 L CB 2.167 44.183 42.059 -0.071 0.000 1.285 50 L HN 0.729 nan 8.230 nan 0.000 0.409 51 D N 1.387 121.769 120.400 -0.030 0.000 2.506 51 D HA 0.120 4.754 4.640 -0.010 0.000 0.272 51 D C 0.822 177.187 176.300 0.109 0.000 1.214 51 D CA -0.706 53.303 54.000 0.015 0.000 1.067 51 D CB 0.970 41.781 40.800 0.018 0.000 1.117 51 D HN 0.411 nan 8.370 nan 0.000 0.578 52 K N -0.999 119.521 120.400 0.200 0.000 2.032 52 K HA -0.171 4.143 4.320 -0.010 0.000 0.209 52 K C 1.780 178.389 176.600 0.015 0.000 1.048 52 K CA 1.729 58.114 56.287 0.164 0.000 0.927 52 K CB -0.404 32.204 32.500 0.180 0.000 0.712 52 K HN 0.456 nan 8.250 nan 0.000 0.441 53 T N 0.610 115.176 114.554 0.018 0.000 2.684 53 T HA -0.151 4.193 4.350 -0.010 0.000 0.267 53 T C 1.844 176.521 174.700 -0.037 0.000 1.036 53 T CA 1.428 63.522 62.100 -0.011 0.000 1.148 53 T CB -0.336 68.532 68.868 -0.001 0.000 0.863 53 T HN 0.445 nan 8.240 nan 0.000 0.436 54 A N 1.097 123.894 122.820 -0.038 0.000 1.930 54 A HA 0.013 4.327 4.320 -0.010 0.000 0.217 54 A C 2.230 179.743 177.584 -0.118 0.000 1.175 54 A CA 1.203 53.203 52.037 -0.062 0.000 0.627 54 A CB -0.728 18.240 19.000 -0.054 0.000 0.815 54 A HN 0.412 nan 8.150 nan 0.000 0.443 55 L N 0.139 121.270 121.223 -0.153 0.000 2.093 55 L HA 0.020 4.354 4.340 -0.010 0.000 0.208 55 L C 2.337 179.007 176.870 -0.333 0.000 1.085 55 L CA 2.257 56.898 54.840 -0.331 0.000 0.755 55 L CB -1.078 40.752 42.059 -0.382 0.000 0.904 55 L HN 0.280 nan 8.230 nan 0.000 0.435 56 G N -1.024 107.665 108.800 -0.185 0.000 2.418 56 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.217 56 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.217 56 G C 1.412 176.291 174.900 -0.036 0.000 1.158 56 G CA 0.818 45.864 45.100 -0.090 0.000 0.771 56 G HN 0.551 nan 8.290 nan 0.000 0.545 57 E N -0.245 119.927 120.200 -0.047 0.000 2.077 57 E HA -0.093 4.252 4.350 -0.010 0.000 0.193 57 E C 2.371 178.973 176.600 0.002 0.000 0.989 57 E CA 0.734 57.127 56.400 -0.013 0.000 0.800 57 E CB -0.179 29.507 29.700 -0.023 0.000 0.746 57 E HN 0.347 nan 8.360 nan 0.000 0.452 58 L N 0.423 121.606 121.223 -0.066 0.000 1.994 58 L HA -0.153 4.181 4.340 -0.010 0.000 0.208 58 L C 2.001 178.911 176.870 0.066 0.000 1.071 58 L CA 1.708 56.505 54.840 -0.071 0.000 0.745 58 L CB -0.523 41.405 42.059 -0.218 0.000 0.892 58 L HN -0.012 nan 8.230 nan 0.000 0.431 59 F N 0.213 120.178 119.950 0.025 0.000 2.171 59 F HA -0.164 4.356 4.527 -0.012 0.000 0.300 59 F C 2.751 178.746 175.800 0.325 0.000 1.090 59 F CA 1.520 59.594 58.000 0.123 0.000 1.293 59 F CB -0.929 38.011 39.000 -0.100 0.000 1.013 59 F HN 0.188 nan 8.300 nan 0.000 0.486 60 R N 1.205 121.916 120.500 0.350 0.000 2.083 60 R HA -0.174 4.160 4.340 -0.010 0.000 0.237 60 R C 2.270 178.761 176.300 0.317 0.000 1.137 60 R CA 2.238 58.542 56.100 0.340 0.000 0.951 60 R CB -1.164 29.232 30.300 0.160 0.000 0.851 60 R HN 0.268 nan 8.270 nan 0.000 0.434 61 S N -0.506 115.317 115.700 0.204 0.000 2.481 61 S HA 0.013 4.477 4.470 -0.010 0.000 0.231 61 S C 1.211 175.887 174.600 0.127 0.000 0.996 61 S CA 0.593 58.872 58.200 0.131 0.000 0.942 61 S CB -0.026 63.219 63.200 0.075 0.000 0.768 61 S HN 0.207 nan 8.310 nan 0.000 0.520 62 K N 1.621 122.146 120.400 0.207 0.000 2.374 62 K HA 0.273 4.587 4.320 -0.010 0.000 0.196 62 K C 0.914 177.527 176.600 0.022 0.000 1.023 62 K CA 0.241 56.619 56.287 0.151 0.000 1.103 62 K CB -0.094 32.545 32.500 0.232 0.000 0.848 62 K HN 0.435 nan 8.250 nan 0.000 0.528 63 G N 0.477 109.247 108.800 -0.051 0.000 2.272 63 G HA2 0.270 4.224 3.960 -0.010 0.000 0.247 63 G HA3 0.270 4.224 3.960 -0.010 0.000 0.247 63 G C 0.981 175.550 174.900 -0.552 0.000 1.272 63 G CA 0.515 45.145 45.100 -0.784 0.000 0.921 63 G HN 0.311 nan 8.290 nan 0.000 0.495 64 G N 1.745 110.201 108.800 -0.574 0.000 2.168 64 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.263 64 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.263 64 G C 1.330 176.122 174.900 -0.180 0.000 0.977 64 G CA 1.468 46.372 45.100 -0.328 0.000 0.659 64 G HN 1.752 nan 8.290 nan 0.000 0.533 65 T N -2.579 111.891 114.554 -0.141 0.000 3.118 65 T HA 0.261 4.605 4.350 -0.010 0.000 0.260 65 T C 1.186 175.863 174.700 -0.039 0.000 1.139 65 T CA 0.916 62.977 62.100 -0.066 0.000 1.085 65 T CB 0.145 68.997 68.868 -0.027 0.000 0.934 65 T HN 0.491 nan 8.240 nan 0.000 0.518 66 R N 2.265 122.737 120.500 -0.046 0.000 2.651 66 R HA 0.311 4.645 4.340 -0.010 0.000 0.282 66 R C -2.909 173.376 176.300 -0.027 0.000 1.565 66 R CA -1.922 54.168 56.100 -0.017 0.000 1.661 66 R CB 0.931 31.239 30.300 0.013 0.000 1.189 66 R HN 0.323 nan 8.270 nan 0.000 0.621 67 P HA -0.076 nan 4.420 nan 0.000 0.264 67 P C 0.761 178.051 177.300 -0.016 0.000 1.183 67 P CA 1.074 64.155 63.100 -0.032 0.000 0.763 67 P CB 0.942 32.623 31.700 -0.031 0.000 0.807 68 G N 1.475 110.265 108.800 -0.015 0.000 2.168 68 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.263 68 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.263 68 G C 0.011 174.914 174.900 0.006 0.000 0.977 68 G CA 0.079 45.177 45.100 -0.004 0.000 0.659 68 G HN 0.636 nan 8.290 nan 0.000 0.533 69 L N 0.856 122.084 121.223 0.007 0.000 2.559 69 L HA 0.498 4.832 4.340 -0.010 0.000 0.282 69 L C 0.729 177.616 176.870 0.029 0.000 1.232 69 L CA 0.534 55.388 54.840 0.023 0.000 0.885 69 L CB 0.255 42.331 42.059 0.029 0.000 1.131 69 L HN 0.322 nan 8.230 nan 0.000 0.498 70 R N 6.120 126.641 120.500 0.035 0.000 2.534 70 R HA 0.643 4.977 4.340 -0.010 0.000 0.301 70 R C -1.175 175.152 176.300 0.045 0.000 0.961 70 R CA -0.737 55.385 56.100 0.037 0.000 0.871 70 R CB 1.647 31.965 30.300 0.030 0.000 1.170 70 R HN 0.621 nan 8.270 nan 0.000 0.446 71 I N 2.075 122.675 120.570 0.050 0.000 2.466 71 I HA 0.231 4.395 4.170 -0.010 0.000 0.289 71 I C -0.524 175.605 176.117 0.020 0.000 1.026 71 I CA -0.799 60.529 61.300 0.047 0.000 1.078 71 I CB 2.234 40.285 38.000 0.085 0.000 1.249 71 I HN 0.548 nan 8.210 nan 0.000 0.429 72 E N 7.811 128.010 120.200 -0.003 0.000 2.171 72 E HA 0.554 4.898 4.350 -0.010 0.000 0.271 72 E C -1.620 174.938 176.600 -0.070 0.000 0.916 72 E CA -0.456 55.937 56.400 -0.013 0.000 0.774 72 E CB 1.369 31.077 29.700 0.012 0.000 1.128 72 E HN 0.337 nan 8.360 nan 0.000 0.403 73 I N 4.640 125.128 120.570 -0.137 0.000 2.436 73 I HA 0.440 4.604 4.170 -0.010 0.000 0.289 73 I C -0.723 175.367 176.117 -0.045 0.000 1.010 73 I CA -0.603 60.565 61.300 -0.220 0.000 1.098 73 I CB 0.853 38.443 38.000 -0.683 0.000 1.266 73 I HN 0.812 nan 8.210 nan 0.000 0.434 74 D N 2.160 122.589 120.400 0.048 0.000 2.768 74 D HA 0.509 5.143 4.640 -0.010 0.000 0.327 74 D C 0.486 176.855 176.300 0.115 0.000 1.302 74 D CA -0.206 53.854 54.000 0.101 0.000 0.897 74 D CB 0.870 41.716 40.800 0.076 0.000 1.420 74 D HN 0.664 nan 8.370 nan 0.000 0.494 75 G N -0.389 108.467 108.800 0.094 0.000 2.225 75 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.267 75 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.267 75 G C -0.473 174.495 174.900 0.113 0.000 1.024 75 G CA 0.612 45.762 45.100 0.084 0.000 0.784 75 G HN 0.605 nan 8.290 nan 0.000 0.507 76 E N 0.271 120.551 120.200 0.133 0.000 2.384 76 E HA 0.520 4.864 4.350 -0.010 0.000 0.266 76 E C 0.384 177.042 176.600 0.096 0.000 1.012 76 E CA 0.591 57.078 56.400 0.145 0.000 0.901 76 E CB 1.327 31.106 29.700 0.133 0.000 0.967 76 E HN 0.265 nan 8.360 nan 0.000 0.435 77 S N 2.952 118.705 115.700 0.089 0.000 2.619 77 S HA 0.271 4.735 4.470 -0.010 0.000 0.280 77 S C -1.293 173.327 174.600 0.033 0.000 1.150 77 S CA -0.923 57.308 58.200 0.052 0.000 0.978 77 S CB 0.596 63.821 63.200 0.040 0.000 1.041 77 S HN 0.462 nan 8.310 nan 0.000 0.485 78 L N 7.263 128.495 121.223 0.016 0.000 2.325 78 L HA 0.379 4.713 4.340 -0.010 0.000 0.284 78 L C 0.206 177.063 176.870 -0.022 0.000 1.089 78 L CA 0.200 55.030 54.840 -0.017 0.000 0.836 78 L CB 0.090 42.147 42.059 -0.004 0.000 1.184 78 L HN 0.899 nan 8.230 nan 0.000 0.444 79 L N 5.151 126.352 121.223 -0.036 0.000 2.298 79 L HA 0.319 4.653 4.340 -0.010 0.000 0.209 79 L C 0.739 177.587 176.870 -0.036 0.000 1.084 79 L CA 0.375 55.199 54.840 -0.027 0.000 0.816 79 L CB -0.185 41.862 42.059 -0.020 0.000 0.967 79 L HN 0.755 nan 8.230 nan 0.000 0.460 80 A N -0.430 122.352 122.820 -0.063 0.000 2.594 80 A HA 0.665 4.979 4.320 -0.010 0.000 0.296 80 A C -0.903 176.619 177.584 -0.102 0.000 1.061 80 A CA -0.170 51.830 52.037 -0.061 0.000 0.689 80 A CB 1.486 20.456 19.000 -0.049 0.000 1.280 80 A HN 0.027 nan 8.150 nan 0.000 0.406 81 S N 0.044 115.703 115.700 -0.069 0.000 2.537 81 S HA 0.935 5.399 4.470 -0.010 0.000 0.271 81 S C -0.259 174.333 174.600 -0.014 0.000 1.148 81 S CA 0.031 58.188 58.200 -0.072 0.000 0.868 81 S CB 1.263 64.440 63.200 -0.038 0.000 1.115 81 S HN 2.542 nan 8.310 nan 0.000 0.461 82 G N 0.094 108.897 108.800 0.006 0.000 2.634 82 G HA2 0.544 4.498 3.960 -0.010 0.000 0.309 82 G HA3 0.544 4.498 3.960 -0.010 0.000 0.309 82 G C 0.183 175.103 174.900 0.034 0.000 1.299 82 G CA 0.014 45.126 45.100 0.020 0.000 0.798 82 G HN 1.342 nan 8.290 nan 0.000 0.490 83 V N 0.043 119.972 119.914 0.025 0.000 2.688 83 V HA -0.026 4.088 4.120 -0.010 0.000 0.256 83 V C 1.388 177.486 176.094 0.007 0.000 1.084 83 V CA 2.643 64.955 62.300 0.020 0.000 1.103 83 V CB -0.234 31.600 31.823 0.018 0.000 0.688 83 V HN 0.605 nan 8.190 nan 0.000 0.480 84 D N -0.633 119.775 120.400 0.014 0.000 2.369 84 D HA 0.368 5.002 4.640 -0.010 0.000 0.211 84 D C 0.784 177.050 176.300 -0.057 0.000 1.077 84 D CA 1.101 55.094 54.000 -0.012 0.000 0.842 84 D CB 1.142 42.004 40.800 0.104 0.000 0.947 84 D HN 0.609 nan 8.370 nan 0.000 0.509 85 G N 0.207 109.009 108.800 0.002 0.000 2.302 85 G HA2 0.419 4.373 3.960 -0.010 0.000 0.264 85 G HA3 0.419 4.373 3.960 -0.010 0.000 0.264 85 G C -1.668 173.151 174.900 -0.135 0.000 1.335 85 G CA -0.191 44.914 45.100 0.009 0.000 0.982 85 G HN 0.357 nan 8.290 nan 0.000 0.473 86 A N -1.711 120.892 122.820 -0.362 0.000 2.609 86 A HA 0.921 5.236 4.320 -0.010 0.000 0.291 86 A C -0.621 176.758 177.584 -0.341 0.000 1.096 86 A CA 0.355 52.095 52.037 -0.495 0.000 0.684 86 A CB 1.565 19.895 19.000 -1.116 0.000 1.282 86 A HN 1.526 nan 8.150 nan 0.000 0.412 87 T N 1.175 115.589 114.554 -0.233 0.000 2.812 87 T HA 0.651 4.995 4.350 -0.010 0.000 0.282 87 T C -0.857 173.775 174.700 -0.113 0.000 0.990 87 T CA -0.067 61.957 62.100 -0.126 0.000 0.960 87 T CB 0.579 69.412 68.868 -0.057 0.000 0.948 87 T HN 0.481 nan 8.240 nan 0.000 0.438 88 L N 1.848 123.034 121.223 -0.061 0.000 2.327 88 L HA 0.937 5.271 4.340 -0.010 0.000 0.258 88 L C -0.250 176.672 176.870 0.087 0.000 1.024 88 L CA -0.972 53.869 54.840 0.003 0.000 0.825 88 L CB 1.768 43.828 42.059 0.001 0.000 1.386 88 L HN 0.738 nan 8.230 nan 0.000 0.417 89 A N 0.476 123.359 122.820 0.103 0.000 2.374 89 A HA 0.938 5.252 4.320 -0.010 0.000 0.317 89 A C -1.600 176.100 177.584 0.194 0.000 1.094 89 A CA -0.398 51.685 52.037 0.078 0.000 0.765 89 A CB 1.296 20.309 19.000 0.021 0.000 1.268 89 A HN 0.772 nan 8.150 nan 0.000 0.438 90 Y N -0.999 119.318 120.300 0.028 0.000 2.713 90 Y HA 0.766 5.306 4.550 -0.017 0.000 0.335 90 Y C -0.870 175.032 175.900 0.004 0.000 1.222 90 Y CA -1.122 56.989 58.100 0.019 0.000 1.061 90 Y CB 1.002 39.477 38.460 0.025 0.000 1.314 90 Y HN 0.771 nan 8.280 nan 0.000 0.453 91 R N 1.626 122.224 120.500 0.164 0.000 2.562 91 R HA 0.487 4.821 4.340 -0.010 0.000 0.298 91 R C -1.486 174.883 176.300 0.116 0.000 0.961 91 R CA -0.612 55.515 56.100 0.045 0.000 0.881 91 R CB 1.890 32.203 30.300 0.022 0.000 1.159 91 R HN 0.967 nan 8.270 nan 0.000 0.450 92 E N 5.390 125.614 120.200 0.039 0.000 2.199 92 E HA 0.294 4.638 4.350 -0.010 0.000 0.265 92 E C -1.027 175.571 176.600 -0.002 0.000 0.882 92 E CA -0.760 55.654 56.400 0.024 0.000 0.759 92 E CB 1.194 30.918 29.700 0.040 0.000 1.148 92 E HN 0.395 nan 8.360 nan 0.000 0.412 93 I N 3.867 124.433 120.570 -0.006 0.000 2.406 93 I HA 0.267 4.431 4.170 -0.010 0.000 0.290 93 I C -0.283 175.845 176.117 0.019 0.000 0.999 93 I CA -0.588 60.710 61.300 -0.002 0.000 1.124 93 I CB 1.459 39.457 38.000 -0.004 0.000 1.289 93 I HN 0.609 nan 8.210 nan 0.000 0.441 94 Q N 4.490 124.311 119.800 0.035 0.000 2.337 94 Q HA 0.664 4.998 4.340 -0.010 0.000 0.266 94 Q C -0.685 175.343 176.000 0.047 0.000 1.023 94 Q CA -0.761 55.075 55.803 0.055 0.000 0.829 94 Q CB 2.850 31.639 28.738 0.086 0.000 1.306 94 Q HN 0.734 nan 8.270 nan 0.000 0.449 95 S N 0.933 116.660 115.700 0.044 0.000 2.572 95 S HA 0.730 5.194 4.470 -0.010 0.000 0.274 95 S C -1.297 173.324 174.600 0.035 0.000 1.150 95 S CA -0.847 57.376 58.200 0.037 0.000 0.944 95 S CB 1.787 65.004 63.200 0.027 0.000 1.071 95 S HN 0.679 nan 8.310 nan 0.000 0.479 96 D N 1.550 121.970 120.400 0.033 0.000 2.921 96 D HA 0.645 5.279 4.640 -0.010 0.000 0.329 96 D C 1.132 177.446 176.300 0.023 0.000 1.293 96 D CA -0.303 53.713 54.000 0.026 0.000 0.964 96 D CB 0.362 41.179 40.800 0.028 0.000 1.435 96 D HN 0.635 nan 8.370 nan 0.000 0.548 97 A N -0.162 122.669 122.820 0.017 0.000 1.933 97 A HA 0.168 4.483 4.320 -0.010 0.000 0.218 97 A C 2.066 179.662 177.584 0.020 0.000 1.175 97 A CA 2.591 54.637 52.037 0.015 0.000 0.628 97 A CB -1.339 17.666 19.000 0.009 0.000 0.814 97 A HN 0.759 nan 8.150 nan 0.000 0.444 98 A N -1.731 121.103 122.820 0.024 0.000 2.168 98 A HA 0.440 4.754 4.320 -0.010 0.000 0.215 98 A C 1.381 178.987 177.584 0.037 0.000 1.152 98 A CA 1.663 53.718 52.037 0.029 0.000 0.716 98 A CB -0.721 18.299 19.000 0.033 0.000 0.794 98 A HN 1.948 nan 8.150 nan 0.000 0.465 99 G N -1.664 107.158 108.800 0.038 0.000 2.302 99 G HA2 0.300 4.254 3.960 -0.010 0.000 0.276 99 G HA3 0.300 4.254 3.960 -0.010 0.000 0.276 99 G C -0.789 174.138 174.900 0.046 0.000 1.316 99 G CA -0.320 44.806 45.100 0.043 0.000 0.988 99 G HN 0.621 nan 8.290 nan 0.000 0.479 100 R N -0.441 120.088 120.500 0.049 0.000 2.750 100 R HA 0.768 5.103 4.340 -0.010 0.000 0.281 100 R C -0.337 175.995 176.300 0.052 0.000 0.972 100 R CA 0.122 56.247 56.100 0.041 0.000 0.912 100 R CB 1.895 32.208 30.300 0.021 0.000 1.187 100 R HN 1.448 nan 8.270 nan 0.000 0.464 101 S N 1.270 116.996 115.700 0.042 0.000 2.546 101 S HA 0.421 4.885 4.470 -0.010 0.000 0.274 101 S C -1.221 173.348 174.600 -0.052 0.000 1.121 101 S CA -0.893 57.325 58.200 0.030 0.000 0.887 101 S CB 2.066 65.358 63.200 0.153 0.000 1.094 101 S HN 0.729 nan 8.310 nan 0.000 0.474 102 E N 1.004 121.089 120.200 -0.192 0.000 2.272 102 E HA 0.633 4.977 4.350 -0.010 0.000 0.269 102 E C -0.931 175.529 176.600 -0.234 0.000 0.877 102 E CA -0.812 55.480 56.400 -0.181 0.000 0.755 102 E CB 1.421 31.006 29.700 -0.192 0.000 1.192 102 E HN 0.840 nan 8.360 nan 0.000 0.422 103 R N 3.785 124.213 120.500 -0.119 0.000 2.739 103 R HA 0.524 4.858 4.340 -0.010 0.000 0.271 103 R C -1.498 174.745 176.300 -0.096 0.000 1.010 103 R CA -0.905 55.140 56.100 -0.092 0.000 0.897 103 R CB 0.998 31.295 30.300 -0.004 0.000 1.236 103 R HN 0.370 nan 8.270 nan 0.000 0.466 104 L N 1.458 122.619 121.223 -0.103 0.000 2.325 104 L HA 0.570 4.904 4.340 -0.010 0.000 0.278 104 L C -0.478 176.274 176.870 -0.196 0.000 1.023 104 L CA -0.765 53.991 54.840 -0.141 0.000 0.811 104 L CB 2.251 44.254 42.059 -0.094 0.000 1.249 104 L HN 0.790 nan 8.230 nan 0.000 0.431 105 S N 0.203 115.677 115.700 -0.377 0.000 2.599 105 S HA 0.685 5.149 4.470 -0.010 0.000 0.287 105 S C -0.811 173.584 174.600 -0.342 0.000 1.105 105 S CA -0.682 57.259 58.200 -0.432 0.000 0.899 105 S CB 2.345 65.064 63.200 -0.800 0.000 1.100 105 S HN 0.531 nan 8.310 nan 0.000 0.482 106 T N 1.406 115.881 114.554 -0.131 0.000 2.881 106 T HA 0.599 4.943 4.350 -0.010 0.000 0.291 106 T C -1.254 173.514 174.700 0.113 0.000 0.990 106 T CA -0.447 61.654 62.100 0.003 0.000 0.976 106 T CB 1.532 70.427 68.868 0.044 0.000 0.970 106 T HN 0.445 nan 8.240 nan 0.000 0.438 107 V N 4.203 124.210 119.914 0.156 0.000 2.680 107 V HA 0.775 4.889 4.120 -0.010 0.000 0.309 107 V C -1.108 175.021 176.094 0.059 0.000 1.052 107 V CA -0.547 61.853 62.300 0.166 0.000 0.908 107 V CB 1.969 33.870 31.823 0.130 0.000 1.001 107 V HN 0.691 nan 8.190 nan 0.000 0.431 108 V N 7.763 127.738 119.914 0.103 0.000 2.357 108 V HA 0.497 4.611 4.120 -0.010 0.000 0.284 108 V C -0.217 175.877 176.094 0.000 0.000 1.018 108 V CA -0.431 61.900 62.300 0.053 0.000 0.841 108 V CB 1.351 33.256 31.823 0.137 0.000 0.991 108 V HN 0.705 nan 8.190 nan 0.000 0.437 109 L N 4.924 126.077 121.223 -0.116 0.000 2.307 109 L HA 0.561 4.895 4.340 -0.010 0.000 0.284 109 L C -0.063 176.844 176.870 0.061 0.000 1.023 109 L CA -0.543 54.227 54.840 -0.116 0.000 0.810 109 L CB 1.477 43.391 42.059 -0.242 0.000 1.231 109 L HN 0.630 nan 8.230 nan 0.000 0.423 110 H N 4.894 124.021 119.070 0.095 0.000 2.473 110 H HA 0.461 5.002 4.556 -0.024 0.000 0.327 110 H C -0.971 174.485 175.328 0.213 0.000 1.105 110 H CA -0.740 55.402 56.048 0.156 0.000 1.280 110 H CB 1.417 31.293 29.762 0.190 0.000 1.450 110 H HN 0.685 nan 8.280 nan 0.000 0.492 111 R N 2.680 122.923 120.500 -0.428 0.000 2.670 111 R HA 0.313 4.647 4.340 -0.010 0.000 0.289 111 R C -1.197 174.914 176.300 -0.316 0.000 0.965 111 R CA -0.943 55.028 56.100 -0.216 0.000 0.899 111 R CB 1.602 31.859 30.300 -0.071 0.000 1.173 111 R HN 0.538 nan 8.270 nan 0.000 0.456 112 D N 0.525 120.905 120.400 -0.033 0.000 2.487 112 D HA 0.136 4.770 4.640 -0.010 0.000 0.262 112 D C -0.049 176.255 176.300 0.006 0.000 1.130 112 D CA -0.780 53.246 54.000 0.043 0.000 1.038 112 D CB 0.624 41.541 40.800 0.194 0.000 1.142 112 D HN 0.474 nan 8.370 nan 0.000 0.575 113 D N -0.800 119.615 120.400 0.024 0.000 2.350 113 D HA -0.087 4.547 4.640 -0.010 0.000 0.216 113 D C 0.554 176.854 176.300 -0.001 0.000 0.968 113 D CA 0.842 54.846 54.000 0.007 0.000 0.894 113 D CB 0.093 40.903 40.800 0.016 0.000 0.909 113 D HN 0.412 nan 8.370 nan 0.000 0.520 114 E N -0.586 119.619 120.200 0.008 0.000 2.465 114 E HA 0.232 4.576 4.350 -0.010 0.000 0.191 114 E C 1.445 178.024 176.600 -0.035 0.000 1.053 114 E CA 0.241 56.638 56.400 -0.005 0.000 0.869 114 E CB 0.271 29.980 29.700 0.014 0.000 0.977 114 E HN 0.233 nan 8.360 nan 0.000 0.483 115 G N 1.102 109.871 108.800 -0.052 0.000 2.176 115 G HA2 -0.372 3.582 3.960 -0.010 0.000 0.253 115 G HA3 -0.372 3.582 3.960 -0.010 0.000 0.253 115 G C 0.290 175.112 174.900 -0.129 0.000 0.979 115 G CA 0.020 45.059 45.100 -0.102 0.000 0.641 115 G HN 0.249 nan 8.290 nan 0.000 0.530 116 R N -0.051 120.388 120.500 -0.103 0.000 2.537 116 R HA 0.520 4.854 4.340 -0.010 0.000 0.280 116 R C 0.441 176.551 176.300 -0.317 0.000 1.058 116 R CA 0.139 56.116 56.100 -0.205 0.000 1.057 116 R CB 0.403 30.611 30.300 -0.154 0.000 0.973 116 R HN 0.319 nan 8.270 nan 0.000 0.438 117 L N 3.702 124.663 121.223 -0.436 0.000 2.325 117 L HA 0.496 4.830 4.340 -0.010 0.000 0.278 117 L C -0.930 175.610 176.870 -0.550 0.000 1.023 117 L CA -0.884 53.752 54.840 -0.340 0.000 0.811 117 L CB 1.036 42.993 42.059 -0.169 0.000 1.249 117 L HN 0.507 nan 8.230 nan 0.000 0.431 118 Y N -0.601 119.756 120.300 0.095 0.000 2.457 118 Y HA 0.334 4.873 4.550 -0.019 0.000 0.343 118 Y C -0.908 175.082 175.900 0.151 0.000 0.994 118 Y CA -0.724 57.470 58.100 0.157 0.000 1.031 118 Y CB 1.488 40.066 38.460 0.197 0.000 1.246 118 Y HN 0.397 nan 8.280 nan 0.000 0.449 119 W N 3.343 124.664 121.300 0.035 0.000 2.356 119 W HA 0.397 5.065 4.660 0.013 0.000 0.311 119 W C 1.325 178.104 176.519 0.433 0.000 1.328 119 W CA -0.514 56.890 57.345 0.099 0.000 1.251 119 W CB 0.751 30.021 29.460 -0.317 0.000 1.280 119 W HN 0.568 nan 8.180 nan 0.000 0.524 120 R N 1.251 122.105 120.500 0.590 0.000 2.167 120 R HA 0.095 4.429 4.340 -0.010 0.000 0.201 120 R C -0.169 176.459 176.300 0.547 0.000 1.024 120 R CA 1.176 57.594 56.100 0.530 0.000 1.053 120 R CB -0.151 30.332 30.300 0.304 0.000 0.987 120 R HN 0.545 nan 8.270 nan 0.000 0.493 121 H N -0.922 118.381 119.070 0.388 0.000 3.046 121 H HA 0.475 5.025 4.556 -0.009 0.000 0.363 121 H C -2.173 173.354 175.328 0.332 0.000 1.203 121 H CA -0.916 55.228 56.048 0.160 0.000 1.169 121 H CB 1.545 31.341 29.762 0.058 0.000 1.851 121 H HN 0.042 nan 8.280 nan 0.000 0.546 122 L N 3.513 124.521 121.223 -0.359 0.000 2.526 122 L HA 0.360 4.694 4.340 -0.010 0.000 0.263 122 L C -1.640 175.063 176.870 -0.278 0.000 0.943 122 L CA -0.215 54.625 54.840 -0.001 0.000 0.859 122 L CB 2.144 44.522 42.059 0.531 0.000 1.313 122 L HN 0.760 nan 8.230 nan 0.000 0.406 123 Q N 2.991 122.731 119.800 -0.101 0.000 2.347 123 Q HA 0.643 4.977 4.340 -0.010 0.000 0.271 123 Q C -1.579 174.418 176.000 -0.006 0.000 1.064 123 Q CA -0.531 55.239 55.803 -0.055 0.000 0.800 123 Q CB 2.061 30.811 28.738 0.020 0.000 1.304 123 Q HN 0.755 nan 8.270 nan 0.000 0.438 124 E N 1.581 121.787 120.200 0.011 0.000 2.288 124 E HA 0.551 4.895 4.350 -0.010 0.000 0.268 124 E C -1.369 175.242 176.600 0.019 0.000 0.885 124 E CA -0.906 55.499 56.400 0.009 0.000 0.767 124 E CB 2.521 32.254 29.700 0.055 0.000 1.220 124 E HN 0.457 nan 8.360 nan 0.000 0.427 125 T N 1.758 116.319 114.554 0.012 0.000 2.928 125 T HA 0.248 4.592 4.350 -0.010 0.000 0.296 125 T C -0.931 173.808 174.700 0.065 0.000 1.000 125 T CA -0.655 61.468 62.100 0.038 0.000 0.989 125 T CB 0.462 69.339 68.868 0.015 0.000 1.005 125 T HN 0.340 nan 8.240 nan 0.000 0.442 126 F N 2.884 122.797 119.950 -0.062 0.000 2.563 126 F HA 0.415 4.936 4.527 -0.011 0.000 0.363 126 F C 0.133 175.907 175.800 -0.043 0.000 1.123 126 F CA -0.271 57.693 58.000 -0.059 0.000 1.307 126 F CB 0.275 39.221 39.000 -0.090 0.000 1.115 126 F HN 0.529 nan 8.300 nan 0.000 0.592 127 C N 3.876 122.748 119.300 -0.713 0.000 2.562 127 C HA 0.916 5.370 4.460 -0.010 0.000 0.332 127 C C 0.508 175.108 174.990 -0.651 0.000 1.201 127 C CA 0.014 58.749 59.018 -0.470 0.000 1.803 127 C CB 0.496 28.046 27.740 -0.317 0.000 2.328 127 C HN 1.313 nan 8.230 nan 0.000 0.500 128 G N 0.000 108.651 108.800 -0.248 0.000 5.446 128 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 128 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 128 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925