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 1hjr_1_D DATA FIRST_RESID 1 DATA SEQUENCE AIILGIDPGS RVTGYGVIRQ VGRQLSYLGS GCIRTKVDDL PSRLKLIYAG DATA SEQUENCE VTEIITQFQP DYFAIEQVFM AKNADSALKL GQARGVAIVA AVNQELPVFE DATA SEQUENCE YAARQVKQTV VGIGSAEKSQ VQHMVRTLLK LPANPQADAA DALAIAITHC DATA SEQUENCE HVSQNAMQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.656 177.584 0.119 0.000 1.274 1 A CA 0.000 52.115 52.037 0.130 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 I N 1.976 122.585 120.570 0.065 0.000 2.741 2 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 2 I C -0.970 175.177 176.117 0.050 0.000 1.192 2 I CA 1.054 62.373 61.300 0.031 0.000 1.426 2 I CB -0.373 37.635 38.000 0.013 0.000 1.367 2 I HN 0.321 nan 8.210 nan 0.000 0.563 3 I N 6.974 127.553 120.570 0.014 0.000 2.498 3 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 3 I C -0.515 175.560 176.117 -0.071 0.000 1.032 3 I CA -0.575 60.718 61.300 -0.012 0.000 1.073 3 I CB 1.830 39.779 38.000 -0.085 0.000 1.251 3 I HN 0.337 nan 8.210 nan 0.000 0.426 4 L N 5.163 126.351 121.223 -0.058 0.000 2.275 4 L HA 0.855 5.195 4.340 -0.000 0.000 0.288 4 L C 0.201 176.948 176.870 -0.204 0.000 1.046 4 L CA 0.178 54.953 54.840 -0.108 0.000 0.805 4 L CB 1.162 43.215 42.059 -0.009 0.000 1.193 4 L HN 0.723 nan 8.230 nan 0.000 0.426 5 G N 6.671 115.365 108.800 -0.177 0.000 2.437 5 G HA2 0.555 4.515 3.960 -0.000 0.000 0.315 5 G HA3 0.555 4.515 3.960 -0.000 0.000 0.315 5 G C -0.808 173.981 174.900 -0.185 0.000 1.210 5 G CA -0.419 44.573 45.100 -0.180 0.000 0.943 5 G HN 0.472 nan 8.290 nan 0.000 0.471 6 I N 2.194 122.586 120.570 -0.296 0.000 2.441 6 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 6 I C -1.015 175.055 176.117 -0.078 0.000 0.994 6 I CA -0.655 60.538 61.300 -0.178 0.000 1.144 6 I CB 2.095 39.939 38.000 -0.260 0.000 1.314 6 I HN 0.534 nan 8.210 nan 0.000 0.445 7 D N 8.766 129.157 120.400 -0.015 0.000 2.408 7 D HA 0.395 5.035 4.640 -0.000 0.000 0.261 7 D C -2.536 173.781 176.300 0.028 0.000 1.190 7 D CA -1.577 52.425 54.000 0.003 0.000 0.910 7 D CB 1.485 42.282 40.800 -0.005 0.000 1.097 7 D HN 0.148 nan 8.370 nan 0.000 0.522 8 P HA 0.490 nan 4.420 nan 0.000 0.274 8 P C -0.028 177.297 177.300 0.042 0.000 1.237 8 P CA -0.285 62.846 63.100 0.052 0.000 0.793 8 P CB 1.565 33.302 31.700 0.061 0.000 0.977 9 G N -0.701 108.127 108.800 0.046 0.000 2.596 9 G HA2 0.290 4.250 3.960 -0.000 0.000 0.296 9 G HA3 0.290 4.250 3.960 -0.000 0.000 0.296 9 G C 0.664 175.589 174.900 0.040 0.000 1.513 9 G CA 0.053 45.175 45.100 0.038 0.000 0.851 9 G HN 0.398 nan 8.290 nan 0.000 0.548 10 S N 0.983 116.704 115.700 0.034 0.000 2.374 10 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 10 S C 1.836 176.456 174.600 0.034 0.000 1.037 10 S CA 1.577 59.796 58.200 0.032 0.000 1.024 10 S CB -0.071 63.145 63.200 0.026 0.000 0.861 10 S HN 0.578 nan 8.310 nan 0.000 0.456 11 R N -0.379 120.140 120.500 0.032 0.000 2.365 11 R HA 0.497 4.837 4.340 -0.000 0.000 0.223 11 R C -0.972 175.350 176.300 0.036 0.000 0.899 11 R CA 0.092 56.211 56.100 0.032 0.000 1.059 11 R CB 1.199 31.515 30.300 0.026 0.000 1.086 11 R HN 0.260 nan 8.270 nan 0.000 0.522 12 V N 0.492 120.430 119.914 0.039 0.000 2.789 12 V HA 0.201 4.321 4.120 -0.000 0.000 0.300 12 V C -1.004 175.119 176.094 0.049 0.000 1.184 12 V CA -0.895 61.431 62.300 0.043 0.000 0.930 12 V CB 2.155 33.997 31.823 0.032 0.000 1.041 12 V HN 0.190 nan 8.190 nan 0.000 0.430 13 T N 1.347 115.941 114.554 0.066 0.000 2.881 13 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 13 T C -0.022 174.734 174.700 0.093 0.000 0.990 13 T CA 0.033 62.178 62.100 0.075 0.000 0.976 13 T CB 1.468 70.389 68.868 0.088 0.000 0.970 13 T HN 1.100 nan 8.240 nan 0.000 0.438 14 G N 2.678 111.511 108.800 0.055 0.000 2.412 14 G HA2 0.646 4.606 3.960 -0.000 0.000 0.318 14 G HA3 0.646 4.606 3.960 -0.000 0.000 0.318 14 G C -1.182 173.750 174.900 0.054 0.000 1.146 14 G CA -1.022 44.083 45.100 0.009 0.000 0.882 14 G HN 0.986 nan 8.290 nan 0.000 0.501 15 Y N -1.090 119.199 120.300 -0.019 0.000 2.545 15 Y HA 0.792 5.342 4.550 -0.000 0.000 0.348 15 Y C -0.070 175.778 175.900 -0.086 0.000 1.002 15 Y CA -1.788 56.276 58.100 -0.061 0.000 1.039 15 Y CB 2.008 40.444 38.460 -0.040 0.000 1.271 15 Y HN 0.769 nan 8.280 nan 0.000 0.467 16 G N 1.618 110.423 108.800 0.009 0.000 2.719 16 G HA2 0.531 4.491 3.960 -0.000 0.000 0.284 16 G HA3 0.531 4.491 3.960 -0.000 0.000 0.284 16 G C -2.164 172.656 174.900 -0.133 0.000 1.488 16 G CA -0.900 44.148 45.100 -0.087 0.000 1.139 16 G HN 0.721 nan 8.290 nan 0.000 0.552 17 V N 3.051 122.806 119.914 -0.265 0.000 2.357 17 V HA 0.736 4.856 4.120 -0.000 0.000 0.284 17 V C 0.129 176.004 176.094 -0.365 0.000 1.018 17 V CA -0.701 61.352 62.300 -0.413 0.000 0.841 17 V CB 0.415 31.690 31.823 -0.913 0.000 0.991 17 V HN 0.888 nan 8.190 nan 0.000 0.437 18 I N 2.582 123.027 120.570 -0.208 0.000 3.174 18 I HA 0.971 5.141 4.170 -0.000 0.000 0.313 18 I C -0.639 175.441 176.117 -0.060 0.000 1.155 18 I CA -1.152 60.081 61.300 -0.110 0.000 0.977 18 I CB 2.601 40.583 38.000 -0.031 0.000 1.248 18 I HN 0.738 nan 8.210 nan 0.000 0.453 19 R N 1.952 122.442 120.500 -0.016 0.000 2.698 19 R HA 0.578 4.918 4.340 -0.000 0.000 0.275 19 R C -1.501 174.815 176.300 0.027 0.000 1.001 19 R CA -0.845 55.262 56.100 0.012 0.000 0.896 19 R CB 1.659 31.968 30.300 0.015 0.000 1.218 19 R HN 0.813 nan 8.270 nan 0.000 0.462 20 Q N 2.523 122.347 119.800 0.040 0.000 2.558 20 Q HA 0.281 4.621 4.340 -0.000 0.000 0.252 20 Q C -1.420 174.602 176.000 0.037 0.000 1.015 20 Q CA -0.636 55.188 55.803 0.035 0.000 0.720 20 Q CB 1.878 30.634 28.738 0.030 0.000 1.215 20 Q HN 0.572 nan 8.270 nan 0.000 0.500 21 V N 3.513 123.445 119.914 0.031 0.000 2.320 21 V HA 0.698 4.818 4.120 -0.000 0.000 0.265 21 V C 0.895 177.001 176.094 0.020 0.000 1.048 21 V CA 0.442 62.759 62.300 0.029 0.000 0.865 21 V CB 0.024 31.863 31.823 0.028 0.000 1.043 21 V HN 0.988 nan 8.190 nan 0.000 0.474 22 G N 5.568 114.378 108.800 0.017 0.000 2.513 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.227 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.227 22 G C 0.222 175.123 174.900 0.002 0.000 1.176 22 G CA -0.013 45.092 45.100 0.008 0.000 0.967 22 G HN 0.566 nan 8.290 nan 0.000 0.587 23 R N 0.520 121.019 120.500 -0.002 0.000 2.577 23 R HA 0.241 4.581 4.340 -0.000 0.000 0.344 23 R C 0.443 176.745 176.300 0.003 0.000 1.037 23 R CA 0.412 56.508 56.100 -0.008 0.000 1.102 23 R CB 0.939 31.227 30.300 -0.020 0.000 1.313 23 R HN 0.635 nan 8.270 nan 0.000 0.561 24 Q N 1.916 121.721 119.800 0.008 0.000 2.400 24 Q HA 0.319 4.659 4.340 -0.000 0.000 0.255 24 Q C -0.353 175.657 176.000 0.017 0.000 1.008 24 Q CA -0.635 55.175 55.803 0.012 0.000 0.841 24 Q CB 1.006 29.750 28.738 0.011 0.000 1.220 24 Q HN 0.294 nan 8.270 nan 0.000 0.474 25 L N 0.643 121.877 121.223 0.019 0.000 2.399 25 L HA 0.892 5.232 4.340 -0.000 0.000 0.266 25 L C -0.817 176.074 176.870 0.035 0.000 1.114 25 L CA -0.527 54.328 54.840 0.025 0.000 0.804 25 L CB 1.643 43.715 42.059 0.023 0.000 1.146 25 L HN 0.629 nan 8.230 nan 0.000 0.451 26 S N 0.651 116.378 115.700 0.045 0.000 2.537 26 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 26 S C -1.420 173.237 174.600 0.094 0.000 1.142 26 S CA -0.562 57.680 58.200 0.071 0.000 0.870 26 S CB 1.330 64.564 63.200 0.056 0.000 1.112 26 S HN 0.664 nan 8.310 nan 0.000 0.466 27 Y N 2.189 122.482 120.300 -0.012 0.000 2.327 27 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 27 Y C 0.298 176.199 175.900 0.002 0.000 1.035 27 Y CA -0.183 57.906 58.100 -0.019 0.000 1.165 27 Y CB 0.378 38.823 38.460 -0.025 0.000 1.181 27 Y HN 0.681 nan 8.280 nan 0.000 0.494 28 L N 4.383 125.245 121.223 -0.603 0.000 2.445 28 L HA 0.510 4.849 4.340 -0.000 0.000 0.207 28 L C 0.651 177.144 176.870 -0.628 0.000 1.053 28 L CA 0.537 55.113 54.840 -0.440 0.000 0.841 28 L CB 0.411 42.306 42.059 -0.275 0.000 1.074 28 L HN 0.882 nan 8.230 nan 0.000 0.479 29 G N -0.653 107.482 108.800 -1.109 0.000 2.341 29 G HA2 0.278 4.238 3.960 -0.000 0.000 0.300 29 G HA3 0.278 4.238 3.960 -0.000 0.000 0.300 29 G C -1.603 173.082 174.900 -0.359 0.000 1.706 29 G CA -0.132 44.616 45.100 -0.586 0.000 0.916 29 G HN -0.076 nan 8.290 nan 0.000 0.716 30 S N -0.138 115.503 115.700 -0.099 0.000 2.704 30 S HA 1.016 5.486 4.470 -0.000 0.000 0.305 30 S C 0.283 174.528 174.600 -0.591 0.000 1.107 30 S CA 0.555 58.614 58.200 -0.234 0.000 0.993 30 S CB 2.023 65.263 63.200 0.068 0.000 1.110 30 S HN 2.502 nan 8.310 nan 0.000 0.534 31 G N -0.137 108.016 108.800 -1.078 0.000 2.377 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 31 G C -1.732 172.803 174.900 -0.608 0.000 1.547 31 G CA -0.505 44.033 45.100 -0.936 0.000 0.833 31 G HN 0.896 nan 8.290 nan 0.000 0.583 32 C N 1.496 120.719 119.300 -0.128 0.000 2.293 32 C HA 0.596 5.056 4.460 -0.000 0.000 0.323 32 C C 0.711 175.777 174.990 0.127 0.000 1.240 32 C CA -0.633 58.391 59.018 0.010 0.000 1.497 32 C CB -0.540 27.193 27.740 -0.011 0.000 2.171 32 C HN 0.759 nan 8.230 nan 0.000 0.465 33 I N 3.166 123.843 120.570 0.178 0.000 2.308 33 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 33 I C 0.093 176.271 176.117 0.101 0.000 1.078 33 I CA 0.240 61.637 61.300 0.162 0.000 1.292 33 I CB 0.126 38.232 38.000 0.177 0.000 1.423 33 I HN 0.521 nan 8.210 nan 0.000 0.493 34 R N 5.464 126.012 120.500 0.080 0.000 2.233 34 R HA 0.244 4.584 4.340 -0.000 0.000 0.334 34 R C -0.174 176.157 176.300 0.052 0.000 1.037 34 R CA -0.343 55.791 56.100 0.058 0.000 0.920 34 R CB 1.001 31.329 30.300 0.048 0.000 1.137 34 R HN 0.754 nan 8.270 nan 0.000 0.492 35 T N 0.135 114.719 114.554 0.051 0.000 3.477 35 T HA 0.237 4.587 4.350 -0.000 0.000 0.347 35 T C 0.256 174.978 174.700 0.036 0.000 1.567 35 T CA -0.924 61.203 62.100 0.045 0.000 1.169 35 T CB 0.291 69.190 68.868 0.052 0.000 1.196 35 T HN 0.022 nan 8.240 nan 0.000 0.768 36 K N 3.291 123.711 120.400 0.032 0.000 2.535 36 K HA 0.388 4.708 4.320 -0.000 0.000 0.242 36 K C 0.141 176.754 176.600 0.023 0.000 1.210 36 K CA -0.465 55.838 56.287 0.026 0.000 1.178 36 K CB -0.220 32.295 32.500 0.025 0.000 1.778 36 K HN 0.689 nan 8.250 nan 0.000 0.372 37 V N -2.003 117.925 119.914 0.023 0.000 3.164 37 V HA 0.564 4.684 4.120 -0.000 0.000 0.313 37 V C 0.307 176.411 176.094 0.018 0.000 1.188 37 V CA -0.850 61.461 62.300 0.019 0.000 1.058 37 V CB 2.076 33.911 31.823 0.019 0.000 1.110 37 V HN 0.251 nan 8.190 nan 0.000 0.453 38 D N -1.411 118.998 120.400 0.015 0.000 2.457 38 D HA 0.072 4.712 4.640 -0.000 0.000 0.254 38 D C 0.544 176.851 176.300 0.012 0.000 1.097 38 D CA 0.301 54.309 54.000 0.013 0.000 0.870 38 D CB -0.454 40.353 40.800 0.011 0.000 1.253 38 D HN 0.675 nan 8.370 nan 0.000 0.500 39 D N 1.052 121.458 120.400 0.011 0.000 2.419 39 D HA -0.046 4.594 4.640 -0.000 0.000 0.281 39 D C 1.494 177.800 176.300 0.010 0.000 1.398 39 D CA -0.142 53.864 54.000 0.009 0.000 1.047 39 D CB 0.282 41.087 40.800 0.008 0.000 1.115 39 D HN -0.025 nan 8.370 nan 0.000 0.540 40 L N 6.700 127.928 121.223 0.009 0.000 1.987 40 L HA -0.179 4.161 4.340 -0.000 0.000 0.230 40 L C -0.965 175.911 176.870 0.010 0.000 1.089 40 L CA 2.165 57.011 54.840 0.010 0.000 0.802 40 L CB -1.476 40.587 42.059 0.008 0.000 0.905 40 L HN 0.457 nan 8.230 nan 0.000 0.441 41 P HA -0.109 nan 4.420 nan 0.000 0.218 41 P C 1.721 179.022 177.300 0.002 0.000 1.146 41 P CA 1.822 64.921 63.100 -0.003 0.000 0.813 41 P CB -0.082 31.612 31.700 -0.010 0.000 0.778 42 S N -0.557 115.147 115.700 0.007 0.000 2.338 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.218 42 S C 2.020 176.634 174.600 0.024 0.000 1.032 42 S CA 1.136 59.344 58.200 0.013 0.000 0.999 42 S CB -0.762 62.446 63.200 0.013 0.000 0.905 42 S HN 0.082 nan 8.310 nan 0.000 0.439 43 R N 1.096 121.611 120.500 0.025 0.000 2.140 43 R HA -0.141 4.199 4.340 -0.000 0.000 0.250 43 R C 2.103 178.430 176.300 0.044 0.000 1.150 43 R CA 1.377 57.497 56.100 0.034 0.000 0.966 43 R CB -0.547 29.770 30.300 0.029 0.000 0.869 43 R HN 0.351 nan 8.270 nan 0.000 0.445 44 L N 0.149 121.396 121.223 0.039 0.000 1.961 44 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 44 L C 2.499 179.413 176.870 0.073 0.000 1.072 44 L CA 1.713 56.583 54.840 0.050 0.000 0.749 44 L CB -0.671 41.405 42.059 0.028 0.000 0.889 44 L HN 0.183 nan 8.230 nan 0.000 0.432 45 K N 0.744 121.172 120.400 0.047 0.000 2.173 45 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 45 K C 1.871 178.535 176.600 0.106 0.000 1.046 45 K CA 1.631 57.953 56.287 0.059 0.000 0.929 45 K CB -0.534 31.976 32.500 0.016 0.000 0.720 45 K HN 0.236 nan 8.250 nan 0.000 0.453 46 L N -0.247 121.025 121.223 0.082 0.000 2.217 46 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 46 L C 2.139 179.064 176.870 0.091 0.000 1.107 46 L CA 0.630 55.517 54.840 0.077 0.000 0.783 46 L CB -0.243 41.852 42.059 0.059 0.000 0.919 46 L HN 0.128 nan 8.230 nan 0.000 0.442 47 I N -1.675 118.959 120.570 0.107 0.000 2.193 47 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 47 I C 2.513 178.705 176.117 0.124 0.000 1.084 47 I CA 1.279 62.644 61.300 0.109 0.000 1.365 47 I CB -0.470 37.595 38.000 0.107 0.000 1.064 47 I HN 0.100 nan 8.210 nan 0.000 0.410 48 Y N 2.046 122.361 120.300 0.024 0.000 2.014 48 Y HA -0.409 4.141 4.550 0.000 0.000 0.272 48 Y C 2.667 178.572 175.900 0.009 0.000 1.164 48 Y CA 2.005 60.112 58.100 0.012 0.000 1.114 48 Y CB -0.620 37.841 38.460 0.002 0.000 0.961 48 Y HN 0.156 nan 8.280 nan 0.000 0.489 49 A N 0.093 123.017 122.820 0.174 0.000 1.852 49 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 49 A C 2.517 180.106 177.584 0.008 0.000 1.215 49 A CA 2.556 54.647 52.037 0.089 0.000 0.641 49 A CB -1.870 17.190 19.000 0.101 0.000 0.838 49 A HN 0.669 nan 8.150 nan 0.000 0.450 50 G N -1.271 107.541 108.800 0.020 0.000 2.442 50 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 50 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 50 G C 1.479 176.348 174.900 -0.052 0.000 1.141 50 G CA 1.283 46.379 45.100 -0.007 0.000 0.763 50 G HN 0.391 nan 8.290 nan 0.000 0.554 51 V N 0.648 120.540 119.914 -0.037 0.000 2.548 51 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 51 V C 3.091 179.139 176.094 -0.075 0.000 1.055 51 V CA 2.178 64.457 62.300 -0.035 0.000 1.065 51 V CB -0.587 31.249 31.823 0.021 0.000 0.681 51 V HN 0.361 nan 8.190 nan 0.000 0.462 52 T N -0.638 113.835 114.554 -0.135 0.000 2.777 52 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 52 T C 1.908 176.547 174.700 -0.100 0.000 1.040 52 T CA 1.621 63.620 62.100 -0.169 0.000 1.141 52 T CB -0.147 68.573 68.868 -0.247 0.000 0.868 52 T HN 0.442 nan 8.240 nan 0.000 0.444 53 E N 1.382 121.530 120.200 -0.087 0.000 2.033 53 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 53 E C 2.043 178.589 176.600 -0.090 0.000 1.011 53 E CA 1.111 57.460 56.400 -0.085 0.000 0.815 53 E CB -0.618 29.031 29.700 -0.084 0.000 0.755 53 E HN 0.238 nan 8.360 nan 0.000 0.451 54 I N 0.837 121.355 120.570 -0.088 0.000 2.185 54 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 54 I C 2.547 178.748 176.117 0.141 0.000 1.088 54 I CA 1.259 62.566 61.300 0.012 0.000 1.347 54 I CB -1.094 36.805 38.000 -0.168 0.000 1.041 54 I HN 0.235 nan 8.210 nan 0.000 0.415 55 I N 0.421 121.019 120.570 0.047 0.000 2.252 55 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 55 I C 2.063 178.191 176.117 0.019 0.000 1.102 55 I CA 1.843 63.172 61.300 0.049 0.000 1.385 55 I CB -0.282 37.714 38.000 -0.006 0.000 1.064 55 I HN 0.310 nan 8.210 nan 0.000 0.414 56 T N -2.762 111.775 114.554 -0.028 0.000 3.086 56 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 56 T C 1.340 175.992 174.700 -0.081 0.000 1.074 56 T CA 0.037 62.108 62.100 -0.047 0.000 0.988 56 T CB 0.374 69.209 68.868 -0.054 0.000 0.988 56 T HN 0.199 nan 8.240 nan 0.000 0.530 57 Q N 0.655 120.386 119.800 -0.115 0.000 2.107 57 Q HA 0.297 4.637 4.340 -0.000 0.000 0.195 57 Q C -0.300 175.479 176.000 -0.368 0.000 0.964 57 Q CA 0.714 56.337 55.803 -0.300 0.000 0.833 57 Q CB 0.069 28.503 28.738 -0.507 0.000 0.910 57 Q HN 0.574 nan 8.270 nan 0.000 0.465 58 F N 0.880 120.793 119.950 -0.061 0.000 2.470 58 F HA 0.460 4.987 4.527 -0.000 0.000 0.329 58 F C -0.439 175.334 175.800 -0.046 0.000 1.072 58 F CA -0.937 57.032 58.000 -0.051 0.000 0.989 58 F CB 1.545 40.513 39.000 -0.053 0.000 1.193 58 F HN -0.094 nan 8.300 nan 0.000 0.481 59 Q N 3.029 122.904 119.800 0.125 0.000 2.462 59 Q HA 0.352 4.692 4.340 -0.000 0.000 0.247 59 Q C -2.575 173.448 176.000 0.038 0.000 1.044 59 Q CA -2.217 53.617 55.803 0.052 0.000 0.803 59 Q CB 1.119 29.863 28.738 0.011 0.000 1.190 59 Q HN 0.220 nan 8.270 nan 0.000 0.507 60 P HA 0.020 nan 4.420 nan 0.000 0.271 60 P C -0.443 176.816 177.300 -0.068 0.000 1.216 60 P CA -0.004 63.103 63.100 0.012 0.000 0.776 60 P CB 1.021 32.758 31.700 0.063 0.000 0.881 61 D N 0.582 120.885 120.400 -0.161 0.000 2.269 61 D HA 0.047 4.686 4.640 -0.000 0.000 0.220 61 D C 0.095 175.993 176.300 -0.671 0.000 0.962 61 D CA 1.479 55.184 54.000 -0.491 0.000 0.884 61 D CB -0.151 40.236 40.800 -0.687 0.000 1.023 61 D HN 0.409 nan 8.370 nan 0.000 0.484 62 Y N -1.394 118.948 120.300 0.070 0.000 2.633 62 Y HA 0.517 5.067 4.550 -0.000 0.000 0.339 62 Y C -0.987 175.034 175.900 0.202 0.000 1.045 62 Y CA -1.571 56.621 58.100 0.154 0.000 1.098 62 Y CB 1.373 39.754 38.460 -0.131 0.000 1.296 62 Y HN -0.248 nan 8.280 nan 0.000 0.494 63 F N 1.322 121.477 119.950 0.342 0.000 2.612 63 F HA 0.841 5.368 4.527 -0.000 0.000 0.332 63 F C -1.174 174.823 175.800 0.327 0.000 1.167 63 F CA -1.102 57.018 58.000 0.200 0.000 0.970 63 F CB 0.542 39.608 39.000 0.110 0.000 1.234 63 F HN 0.573 nan 8.300 nan 0.000 0.453 64 A N 6.642 129.510 122.820 0.079 0.000 2.320 64 A HA 0.887 5.207 4.320 -0.000 0.000 0.334 64 A C -1.455 176.113 177.584 -0.027 0.000 1.147 64 A CA -0.714 51.495 52.037 0.287 0.000 0.820 64 A CB 1.152 20.447 19.000 0.491 0.000 1.218 64 A HN 0.888 nan 8.150 nan 0.000 0.482 65 I N -0.250 120.406 120.570 0.143 0.000 2.994 65 I HA 0.348 4.518 4.170 -0.000 0.000 0.306 65 I C -0.275 175.924 176.117 0.138 0.000 1.195 65 I CA -0.473 60.877 61.300 0.083 0.000 1.001 65 I CB 2.255 40.342 38.000 0.145 0.000 1.244 65 I HN 0.883 nan 8.210 nan 0.000 0.437 66 E N 3.480 123.731 120.200 0.085 0.000 2.319 66 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 66 E C -1.095 175.502 176.600 -0.006 0.000 1.050 66 E CA -0.635 55.812 56.400 0.078 0.000 0.878 66 E CB 0.884 30.617 29.700 0.056 0.000 1.066 66 E HN 0.328 nan 8.360 nan 0.000 0.406 67 Q N 1.451 121.220 119.800 -0.052 0.000 2.261 67 Q HA 0.232 4.572 4.340 -0.000 0.000 0.252 67 Q C -0.786 174.923 176.000 -0.484 0.000 0.915 67 Q CA -0.455 55.149 55.803 -0.332 0.000 0.915 67 Q CB 1.642 30.085 28.738 -0.491 0.000 1.204 67 Q HN 0.301 nan 8.270 nan 0.000 0.421 68 V N 4.004 123.600 119.914 -0.531 0.000 2.320 68 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 68 V C 0.005 175.855 176.094 -0.406 0.000 1.048 68 V CA 0.063 62.164 62.300 -0.333 0.000 0.865 68 V CB -0.672 31.049 31.823 -0.169 0.000 1.043 68 V HN 0.661 nan 8.190 nan 0.000 0.474 69 F N 1.256 121.224 119.950 0.030 0.000 2.495 69 F HA 0.359 4.886 4.527 -0.000 0.000 0.271 69 F C 1.341 177.154 175.800 0.020 0.000 0.889 69 F CA -0.499 57.516 58.000 0.025 0.000 1.129 69 F CB -0.123 38.893 39.000 0.025 0.000 1.169 69 F HN 0.236 nan 8.300 nan 0.000 0.781 70 M N 2.223 121.964 119.600 0.236 0.000 2.751 70 M HA 0.114 4.594 4.480 -0.000 0.000 0.374 70 M C -0.717 175.640 176.300 0.094 0.000 1.801 70 M CA 0.148 55.525 55.300 0.128 0.000 1.188 70 M CB -0.520 32.134 32.600 0.090 0.000 2.134 70 M HN 0.195 nan 8.290 nan 0.000 0.470 71 A N 6.386 129.257 122.820 0.085 0.000 2.323 71 A HA 0.667 4.986 4.320 -0.000 0.000 0.305 71 A C -0.658 176.953 177.584 0.045 0.000 1.275 71 A CA -0.659 51.414 52.037 0.059 0.000 0.804 71 A CB 0.940 19.976 19.000 0.060 0.000 1.152 71 A HN 0.842 nan 8.150 nan 0.000 0.487 72 K N 1.693 122.114 120.400 0.035 0.000 2.522 72 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 72 K C -0.766 175.848 176.600 0.023 0.000 1.006 72 K CA -0.678 55.625 56.287 0.027 0.000 0.890 72 K CB 1.220 33.736 32.500 0.025 0.000 1.475 72 K HN 0.697 nan 8.250 nan 0.000 0.441 73 N N 0.783 119.495 118.700 0.019 0.000 2.501 73 N HA -0.198 4.542 4.740 -0.000 0.000 0.291 73 N C -0.051 175.469 175.510 0.017 0.000 1.304 73 N CA 0.932 53.992 53.050 0.017 0.000 0.686 73 N CB -0.655 37.842 38.487 0.016 0.000 0.924 73 N HN 0.740 nan 8.380 nan 0.000 0.533 74 A N 3.088 125.917 122.820 0.015 0.000 1.902 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 74 A C 1.822 179.413 177.584 0.012 0.000 1.181 74 A CA 2.080 54.125 52.037 0.014 0.000 0.623 74 A CB -0.621 18.387 19.000 0.013 0.000 0.818 74 A HN 0.796 nan 8.150 nan 0.000 0.443 75 D N -0.496 119.911 120.400 0.012 0.000 2.133 75 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 75 D C 2.150 178.457 176.300 0.012 0.000 1.001 75 D CA 1.952 55.959 54.000 0.011 0.000 0.844 75 D CB -0.108 40.698 40.800 0.011 0.000 0.944 75 D HN 0.344 nan 8.370 nan 0.000 0.447 76 S N -0.896 114.812 115.700 0.014 0.000 2.345 76 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 76 S C 2.055 176.663 174.600 0.014 0.000 1.031 76 S CA 1.003 59.212 58.200 0.015 0.000 0.984 76 S CB -0.550 62.660 63.200 0.016 0.000 0.874 76 S HN 0.457 nan 8.310 nan 0.000 0.451 77 A N 1.884 124.712 122.820 0.014 0.000 1.892 77 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 77 A C 2.123 179.713 177.584 0.010 0.000 1.188 77 A CA 1.699 53.742 52.037 0.011 0.000 0.631 77 A CB -1.022 17.985 19.000 0.011 0.000 0.822 77 A HN 0.503 nan 8.150 nan 0.000 0.447 78 L N -0.511 120.718 121.223 0.010 0.000 1.978 78 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 78 L C 2.468 179.345 176.870 0.012 0.000 1.075 78 L CA 2.557 57.403 54.840 0.010 0.000 0.767 78 L CB -0.373 41.691 42.059 0.009 0.000 0.890 78 L HN 0.396 nan 8.230 nan 0.000 0.434 79 K N -0.392 120.016 120.400 0.014 0.000 2.211 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 79 K C 2.023 178.634 176.600 0.019 0.000 1.050 79 K CA 0.947 57.244 56.287 0.016 0.000 0.945 79 K CB -0.186 32.324 32.500 0.016 0.000 0.732 79 K HN 0.382 nan 8.250 nan 0.000 0.451 80 L N 0.797 122.031 121.223 0.017 0.000 2.005 80 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 80 L C 2.188 179.071 176.870 0.021 0.000 1.072 80 L CA 2.060 56.911 54.840 0.019 0.000 0.744 80 L CB -1.247 40.820 42.059 0.014 0.000 0.895 80 L HN 0.308 nan 8.230 nan 0.000 0.433 81 G N -0.812 107.997 108.800 0.015 0.000 2.469 81 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 81 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 81 G C 1.440 176.352 174.900 0.020 0.000 1.136 81 G CA 0.830 45.938 45.100 0.013 0.000 0.759 81 G HN 0.515 nan 8.290 nan 0.000 0.562 82 Q N -0.192 119.621 119.800 0.021 0.000 2.046 82 Q HA 0.099 4.439 4.340 -0.000 0.000 0.200 82 Q C 3.026 179.048 176.000 0.037 0.000 0.975 82 Q CA 1.213 57.031 55.803 0.025 0.000 0.836 82 Q CB -0.221 28.530 28.738 0.021 0.000 0.896 82 Q HN 0.479 nan 8.270 nan 0.000 0.428 83 A N 0.814 123.658 122.820 0.041 0.000 2.015 83 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 83 A C 1.945 179.569 177.584 0.067 0.000 1.163 83 A CA 1.261 53.331 52.037 0.054 0.000 0.646 83 A CB -0.313 18.717 19.000 0.050 0.000 0.806 83 A HN 0.210 nan 8.150 nan 0.000 0.448 84 R N -0.783 119.752 120.500 0.058 0.000 2.140 84 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 84 R C 2.162 178.505 176.300 0.072 0.000 1.059 84 R CA 1.098 57.241 56.100 0.070 0.000 1.000 84 R CB -0.479 29.850 30.300 0.048 0.000 0.910 84 R HN 0.396 nan 8.270 nan 0.000 0.455 85 G N 0.566 109.397 108.800 0.051 0.000 2.418 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 85 G C 1.358 176.292 174.900 0.057 0.000 1.158 85 G CA 0.659 45.783 45.100 0.041 0.000 0.771 85 G HN 0.180 nan 8.290 nan 0.000 0.545 86 V N 1.322 121.282 119.914 0.077 0.000 2.295 86 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 86 V C 3.300 179.467 176.094 0.122 0.000 1.049 86 V CA 2.196 64.568 62.300 0.119 0.000 1.024 86 V CB -0.560 31.335 31.823 0.119 0.000 0.648 86 V HN 0.464 nan 8.190 nan 0.000 0.447 87 A N -0.653 122.235 122.820 0.114 0.000 1.930 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 87 A C 2.120 179.760 177.584 0.092 0.000 1.175 87 A CA 1.596 53.718 52.037 0.141 0.000 0.627 87 A CB -0.418 18.704 19.000 0.204 0.000 0.815 87 A HN 0.518 nan 8.150 nan 0.000 0.443 88 I N -1.249 119.365 120.570 0.073 0.000 2.110 88 I HA -0.193 3.977 4.170 -0.000 0.000 0.236 88 I C 2.388 178.416 176.117 -0.148 0.000 1.068 88 I CA 1.142 62.415 61.300 -0.046 0.000 1.333 88 I CB -0.536 37.472 38.000 0.012 0.000 1.054 88 I HN 0.181 nan 8.210 nan 0.000 0.402 89 V N 1.168 121.057 119.914 -0.043 0.000 2.277 89 V HA -0.421 3.698 4.120 -0.000 0.000 0.253 89 V C 2.719 178.773 176.094 -0.065 0.000 1.067 89 V CA 2.363 64.655 62.300 -0.014 0.000 1.047 89 V CB -0.778 31.095 31.823 0.083 0.000 0.649 89 V HN 0.556 nan 8.190 nan 0.000 0.447 90 A N -0.359 122.388 122.820 -0.122 0.000 1.896 90 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 90 A C 2.419 179.787 177.584 -0.359 0.000 1.206 90 A CA 2.999 54.807 52.037 -0.381 0.000 0.647 90 A CB -1.246 17.503 19.000 -0.419 0.000 0.828 90 A HN 0.891 nan 8.150 nan 0.000 0.455 91 A N -1.094 121.461 122.820 -0.441 0.000 2.024 91 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 91 A C 2.143 179.508 177.584 -0.364 0.000 1.164 91 A CA 1.864 53.571 52.037 -0.550 0.000 0.643 91 A CB -0.714 17.475 19.000 -1.351 0.000 0.806 91 A HN 0.504 nan 8.150 nan 0.000 0.451 92 V N 0.354 120.089 119.914 -0.297 0.000 2.649 92 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 92 V C 1.961 177.983 176.094 -0.120 0.000 1.054 92 V CA 1.611 63.800 62.300 -0.185 0.000 1.073 92 V CB -0.806 30.930 31.823 -0.146 0.000 0.699 92 V HN 0.502 nan 8.190 nan 0.000 0.463 93 N N -0.300 118.332 118.700 -0.113 0.000 2.396 93 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 93 N C 1.252 176.716 175.510 -0.077 0.000 1.028 93 N CA 0.703 53.721 53.050 -0.053 0.000 0.893 93 N CB 0.001 38.499 38.487 0.018 0.000 0.967 93 N HN 0.516 nan 8.380 nan 0.000 0.440 94 Q N 0.070 119.797 119.800 -0.121 0.000 2.514 94 Q HA 0.216 4.556 4.340 -0.000 0.000 0.169 94 Q C 0.524 176.469 176.000 -0.091 0.000 1.027 94 Q CA -0.152 55.592 55.803 -0.098 0.000 0.988 94 Q CB 0.227 28.899 28.738 -0.109 0.000 2.123 94 Q HN 0.082 nan 8.270 nan 0.000 0.480 95 E N 0.479 120.631 120.200 -0.079 0.000 2.526 95 E HA 0.218 4.568 4.350 -0.000 0.000 0.208 95 E C 0.077 176.627 176.600 -0.082 0.000 0.997 95 E CA -0.218 56.138 56.400 -0.074 0.000 0.961 95 E CB 0.281 29.950 29.700 -0.052 0.000 1.030 95 E HN 0.380 nan 8.360 nan 0.000 0.483 96 L N 4.306 125.473 121.223 -0.093 0.000 2.706 96 L HA -0.027 4.313 4.340 -0.000 0.000 0.282 96 L C -1.944 174.872 176.870 -0.090 0.000 1.219 96 L CA -0.348 54.450 54.840 -0.070 0.000 0.935 96 L CB -0.902 41.116 42.059 -0.069 0.000 1.204 96 L HN -0.222 nan 8.230 nan 0.000 0.491 97 P HA 0.191 nan 4.420 nan 0.000 0.282 97 P C -0.325 176.850 177.300 -0.208 0.000 1.262 97 P CA -0.271 62.764 63.100 -0.107 0.000 0.773 97 P CB 1.148 32.858 31.700 0.016 0.000 0.879 98 V N 4.903 124.600 119.914 -0.362 0.000 2.607 98 V HA 0.384 4.504 4.120 -0.000 0.000 0.289 98 V C 0.042 175.749 176.094 -0.644 0.000 1.053 98 V CA 0.066 62.234 62.300 -0.221 0.000 0.996 98 V CB -0.001 31.741 31.823 -0.133 0.000 0.995 98 V HN 0.355 nan 8.190 nan 0.000 0.476 99 F N 1.620 121.684 119.950 0.190 0.000 2.561 99 F HA 0.517 5.044 4.527 -0.000 0.000 0.313 99 F C 0.153 175.936 175.800 -0.028 0.000 1.126 99 F CA -0.686 57.333 58.000 0.032 0.000 0.918 99 F CB 1.981 41.084 39.000 0.171 0.000 1.199 99 F HN 0.405 nan 8.300 nan 0.000 0.444 100 E N 3.761 123.923 120.200 -0.062 0.000 2.267 100 E HA 0.305 4.655 4.350 -0.000 0.000 0.248 100 E C -1.607 174.893 176.600 -0.167 0.000 0.899 100 E CA -0.595 55.766 56.400 -0.065 0.000 0.764 100 E CB 1.666 31.336 29.700 -0.049 0.000 1.227 100 E HN 0.452 nan 8.360 nan 0.000 0.421 101 Y N 0.214 120.594 120.300 0.133 0.000 2.528 101 Y HA 0.555 5.105 4.550 -0.000 0.000 0.335 101 Y C 0.584 176.567 175.900 0.138 0.000 1.093 101 Y CA -1.343 56.832 58.100 0.125 0.000 1.134 101 Y CB 0.969 39.486 38.460 0.094 0.000 1.253 101 Y HN 0.448 nan 8.280 nan 0.000 0.478 102 A N 0.807 123.851 122.820 0.373 0.000 2.425 102 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 102 A C 1.359 179.113 177.584 0.283 0.000 1.084 102 A CA 0.093 52.390 52.037 0.434 0.000 0.781 102 A CB -0.050 19.218 19.000 0.447 0.000 1.019 102 A HN 1.092 nan 8.150 nan 0.000 0.490 103 A N 1.970 124.960 122.820 0.284 0.000 1.986 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 103 A C 2.150 179.797 177.584 0.105 0.000 1.171 103 A CA 1.646 53.782 52.037 0.164 0.000 0.640 103 A CB -0.420 18.677 19.000 0.161 0.000 0.811 103 A HN 0.785 nan 8.150 nan 0.000 0.451 104 R N -0.248 120.313 120.500 0.102 0.000 2.120 104 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 104 R C 2.199 178.521 176.300 0.038 0.000 1.123 104 R CA 1.688 57.812 56.100 0.040 0.000 0.975 104 R CB -0.610 29.691 30.300 0.001 0.000 0.866 104 R HN 0.804 nan 8.270 nan 0.000 0.446 105 Q N 0.078 119.922 119.800 0.072 0.000 2.083 105 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 105 Q C 2.249 178.231 176.000 -0.031 0.000 0.969 105 Q CA 1.390 57.212 55.803 0.032 0.000 0.838 105 Q CB -0.312 28.477 28.738 0.085 0.000 0.900 105 Q HN 0.235 nan 8.270 nan 0.000 0.436 106 V N 1.102 121.011 119.914 -0.009 0.000 2.216 106 V HA -0.323 3.796 4.120 -0.000 0.000 0.243 106 V C 1.884 177.949 176.094 -0.049 0.000 1.044 106 V CA 2.049 64.321 62.300 -0.047 0.000 0.995 106 V CB -0.456 31.357 31.823 -0.017 0.000 0.633 106 V HN 0.241 nan 8.190 nan 0.000 0.446 107 K N -0.286 120.102 120.400 -0.020 0.000 2.077 107 K HA -0.321 3.999 4.320 -0.000 0.000 0.213 107 K C 2.361 178.935 176.600 -0.044 0.000 1.051 107 K CA 2.496 58.769 56.287 -0.024 0.000 0.929 107 K CB -0.393 32.103 32.500 -0.006 0.000 0.715 107 K HN 0.575 nan 8.250 nan 0.000 0.451 108 Q N 0.109 119.880 119.800 -0.048 0.000 2.378 108 Q HA -0.017 4.323 4.340 -0.000 0.000 0.205 108 Q C 1.361 177.290 176.000 -0.119 0.000 0.954 108 Q CA 1.374 57.138 55.803 -0.064 0.000 0.901 108 Q CB 0.264 28.978 28.738 -0.040 0.000 0.981 108 Q HN 0.255 nan 8.270 nan 0.000 0.483 109 T N -1.079 113.387 114.554 -0.147 0.000 2.953 109 T HA -0.010 4.340 4.350 -0.000 0.000 0.247 109 T C 1.627 176.177 174.700 -0.249 0.000 1.029 109 T CA 1.040 62.980 62.100 -0.266 0.000 1.144 109 T CB -0.118 68.591 68.868 -0.265 0.000 0.870 109 T HN 0.282 nan 8.240 nan 0.000 0.446 110 V N 1.344 121.167 119.914 -0.152 0.000 2.719 110 V HA 0.063 4.183 4.120 -0.000 0.000 0.252 110 V C 2.093 178.135 176.094 -0.087 0.000 1.065 110 V CA 1.385 63.617 62.300 -0.113 0.000 1.086 110 V CB -0.683 31.094 31.823 -0.076 0.000 0.700 110 V HN 0.437 nan 8.190 nan 0.000 0.467 111 V N -3.409 116.459 119.914 -0.076 0.000 3.539 111 V HA 0.726 4.846 4.120 -0.000 0.000 0.262 111 V C 1.717 177.778 176.094 -0.056 0.000 1.381 111 V CA 0.773 63.043 62.300 -0.050 0.000 1.060 111 V CB -0.258 31.550 31.823 -0.025 0.000 0.842 111 V HN 1.346 nan 8.190 nan 0.000 0.445 112 G N 1.213 109.969 108.800 -0.074 0.000 2.132 112 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.228 112 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.228 112 G C -0.431 174.443 174.900 -0.043 0.000 1.000 112 G CA 0.510 45.570 45.100 -0.066 0.000 0.693 112 G HN 1.427 nan 8.290 nan 0.000 0.515 113 I N -1.179 119.370 120.570 -0.037 0.000 2.644 113 I HA 0.704 4.874 4.170 -0.000 0.000 0.291 113 I C 0.751 176.854 176.117 -0.023 0.000 1.180 113 I CA -0.382 60.902 61.300 -0.026 0.000 1.040 113 I CB 1.263 39.251 38.000 -0.021 0.000 1.255 113 I HN 0.311 nan 8.210 nan 0.000 0.422 114 G N 3.536 112.324 108.800 -0.020 0.000 2.882 114 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.206 114 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.206 114 G C 0.689 175.582 174.900 -0.012 0.000 1.155 114 G CA 0.729 45.820 45.100 -0.016 0.000 0.800 114 G HN 0.858 nan 8.290 nan 0.000 0.524 115 S N -0.966 114.726 115.700 -0.013 0.000 2.559 115 S HA 0.563 5.033 4.470 -0.000 0.000 0.226 115 S C 1.207 175.802 174.600 -0.009 0.000 1.000 115 S CA 0.442 58.636 58.200 -0.010 0.000 0.948 115 S CB 0.402 63.595 63.200 -0.012 0.000 0.870 115 S HN 0.574 nan 8.310 nan 0.000 0.497 116 A N 2.524 125.338 122.820 -0.010 0.000 2.572 116 A HA 0.074 4.394 4.320 -0.000 0.000 0.256 116 A C 0.560 178.141 177.584 -0.006 0.000 1.041 116 A CA 0.344 52.375 52.037 -0.010 0.000 0.790 116 A CB -0.226 18.767 19.000 -0.011 0.000 0.947 116 A HN 0.557 nan 8.150 nan 0.000 0.518 117 E N 2.302 122.497 120.200 -0.008 0.000 2.338 117 E HA 0.100 4.450 4.350 -0.000 0.000 0.272 117 E C 0.575 177.173 176.600 -0.003 0.000 1.029 117 E CA -0.446 55.950 56.400 -0.006 0.000 0.872 117 E CB 0.673 30.367 29.700 -0.010 0.000 1.015 117 E HN 0.590 nan 8.360 nan 0.000 0.417 118 K N 1.704 122.105 120.400 0.002 0.000 2.127 118 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 118 K C 1.900 178.504 176.600 0.006 0.000 1.050 118 K CA 2.190 58.480 56.287 0.005 0.000 0.929 118 K CB -0.835 31.668 32.500 0.006 0.000 0.715 118 K HN 0.524 nan 8.250 nan 0.000 0.457 119 S N 1.062 116.762 115.700 0.001 0.000 2.359 119 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 119 S C 2.024 176.633 174.600 0.016 0.000 1.039 119 S CA 1.196 59.397 58.200 0.002 0.000 1.042 119 S CB -0.491 62.701 63.200 -0.013 0.000 0.915 119 S HN 0.304 nan 8.310 nan 0.000 0.439 120 Q N 0.478 120.279 119.800 0.002 0.000 2.500 120 Q HA 0.046 4.386 4.340 -0.000 0.000 0.213 120 Q C 1.786 177.815 176.000 0.049 0.000 0.974 120 Q CA 0.625 56.436 55.803 0.014 0.000 0.918 120 Q CB -0.067 28.659 28.738 -0.020 0.000 0.980 120 Q HN 0.559 nan 8.270 nan 0.000 0.505 121 V N -0.127 119.806 119.914 0.032 0.000 2.795 121 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 121 V C 1.888 177.992 176.094 0.018 0.000 1.069 121 V CA 0.832 63.142 62.300 0.017 0.000 1.089 121 V CB -0.004 31.820 31.823 0.001 0.000 0.756 121 V HN 0.274 nan 8.190 nan 0.000 0.471 122 Q N -0.882 118.934 119.800 0.026 0.000 2.437 122 Q HA -0.157 4.183 4.340 -0.000 0.000 0.210 122 Q C 2.003 178.024 176.000 0.036 0.000 0.972 122 Q CA 0.928 56.741 55.803 0.017 0.000 0.903 122 Q CB -0.077 28.671 28.738 0.015 0.000 0.967 122 Q HN 0.724 nan 8.270 nan 0.000 0.486 123 H N -0.277 118.771 119.070 -0.035 0.000 2.384 123 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 123 H C 1.858 177.162 175.328 -0.039 0.000 1.057 123 H CA 0.641 56.667 56.048 -0.036 0.000 1.370 123 H CB 0.476 30.220 29.762 -0.031 0.000 1.417 123 H HN 0.186 nan 8.280 nan 0.000 0.527 124 M N 0.441 120.028 119.600 -0.021 0.000 2.132 124 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 124 M C 2.529 178.771 176.300 -0.096 0.000 1.065 124 M CA 0.630 55.888 55.300 -0.071 0.000 1.122 124 M CB -0.674 31.909 32.600 -0.029 0.000 1.365 124 M HN 0.119 nan 8.290 nan 0.000 0.411 125 V N 0.073 119.942 119.914 -0.075 0.000 2.233 125 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 125 V C 2.470 178.500 176.094 -0.106 0.000 1.050 125 V CA 1.843 64.102 62.300 -0.069 0.000 1.010 125 V CB -0.615 31.179 31.823 -0.048 0.000 0.637 125 V HN 0.329 nan 8.190 nan 0.000 0.444 126 R N 0.056 120.475 120.500 -0.134 0.000 2.139 126 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 126 R C 2.276 178.459 176.300 -0.195 0.000 1.145 126 R CA 2.024 58.019 56.100 -0.175 0.000 0.976 126 R CB -1.098 29.097 30.300 -0.176 0.000 0.866 126 R HN 0.595 nan 8.270 nan 0.000 0.449 127 T N 0.049 114.471 114.554 -0.220 0.000 2.978 127 T HA 0.099 4.449 4.350 -0.000 0.000 0.262 127 T C 1.678 176.306 174.700 -0.120 0.000 1.063 127 T CA 0.556 62.536 62.100 -0.199 0.000 1.140 127 T CB 0.019 68.733 68.868 -0.258 0.000 0.886 127 T HN 0.077 nan 8.240 nan 0.000 0.470 128 L N 0.460 121.624 121.223 -0.098 0.000 2.156 128 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 128 L C 1.096 177.939 176.870 -0.046 0.000 1.095 128 L CA 0.704 55.509 54.840 -0.058 0.000 0.770 128 L CB -0.161 41.870 42.059 -0.046 0.000 0.914 128 L HN 0.217 nan 8.230 nan 0.000 0.439 129 L N -0.595 120.588 121.223 -0.067 0.000 2.818 129 L HA 0.128 4.468 4.340 -0.000 0.000 0.243 129 L C 0.713 177.518 176.870 -0.108 0.000 1.185 129 L CA -0.040 54.763 54.840 -0.062 0.000 0.988 129 L CB -0.887 41.135 42.059 -0.061 0.000 1.292 129 L HN 0.105 nan 8.230 nan 0.000 0.519 130 K N 0.215 120.552 120.400 -0.104 0.000 3.078 130 K HA -0.211 4.109 4.320 -0.000 0.000 0.261 130 K C 0.023 176.537 176.600 -0.143 0.000 0.947 130 K CA 0.296 56.521 56.287 -0.103 0.000 0.702 130 K CB -1.429 31.032 32.500 -0.065 0.000 1.318 130 K HN 0.277 nan 8.250 nan 0.000 0.473 131 L N 1.848 122.953 121.223 -0.196 0.000 2.515 131 L HA 0.051 4.391 4.340 -0.000 0.000 0.281 131 L C -1.523 175.242 176.870 -0.175 0.000 1.131 131 L CA -1.390 53.295 54.840 -0.258 0.000 0.905 131 L CB 0.091 41.964 42.059 -0.310 0.000 1.246 131 L HN -0.046 nan 8.230 nan 0.000 0.463 132 P HA 0.096 nan 4.420 nan 0.000 0.232 132 P C -0.570 176.676 177.300 -0.090 0.000 1.738 132 P CA 0.039 63.084 63.100 -0.092 0.000 0.948 132 P CB 0.213 31.873 31.700 -0.067 0.000 1.943 133 A N 1.603 124.360 122.820 -0.105 0.000 2.431 133 A HA 0.431 4.751 4.320 -0.000 0.000 0.318 133 A C -0.176 177.370 177.584 -0.063 0.000 1.330 133 A CA -0.589 51.393 52.037 -0.092 0.000 0.804 133 A CB 0.221 19.139 19.000 -0.135 0.000 1.135 133 A HN 0.058 nan 8.150 nan 0.000 0.483 134 N N 3.239 121.915 118.700 -0.041 0.000 2.530 134 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 134 N C -2.333 173.163 175.510 -0.023 0.000 1.168 134 N CA -1.213 51.823 53.050 -0.023 0.000 0.979 134 N CB 0.710 39.188 38.487 -0.014 0.000 1.141 134 N HN 0.474 nan 8.380 nan 0.000 0.459 135 P HA 0.049 nan 4.420 nan 0.000 0.269 135 P C -0.669 176.624 177.300 -0.011 0.000 1.215 135 P CA 0.042 63.134 63.100 -0.014 0.000 0.780 135 P CB 0.647 32.343 31.700 -0.007 0.000 0.898 136 Q N 0.055 119.848 119.800 -0.012 0.000 3.011 136 Q HA 0.544 4.884 4.340 -0.000 0.000 0.299 136 Q C -1.687 174.306 176.000 -0.012 0.000 0.891 136 Q CA -1.068 54.730 55.803 -0.008 0.000 0.792 136 Q CB 0.072 28.807 28.738 -0.006 0.000 1.601 136 Q HN 0.438 nan 8.270 nan 0.000 0.462 137 A N 1.876 124.690 122.820 -0.009 0.000 2.566 137 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 137 A C -0.550 177.019 177.584 -0.025 0.000 1.056 137 A CA 1.373 53.401 52.037 -0.014 0.000 0.757 137 A CB -0.603 18.393 19.000 -0.006 0.000 0.979 137 A HN 0.750 nan 8.150 nan 0.000 0.508 138 D N -0.338 120.039 120.400 -0.039 0.000 2.643 138 D HA 0.561 5.201 4.640 -0.000 0.000 0.283 138 D C -0.682 175.572 176.300 -0.077 0.000 1.242 138 D CA 0.048 54.014 54.000 -0.058 0.000 0.863 138 D CB 1.253 42.022 40.800 -0.051 0.000 1.382 138 D HN 0.641 nan 8.370 nan 0.000 0.444 139 A N -0.232 122.524 122.820 -0.107 0.000 3.215 139 A HA 0.647 4.967 4.320 -0.000 0.000 0.320 139 A C 0.871 178.411 177.584 -0.074 0.000 1.084 139 A CA 0.054 52.026 52.037 -0.109 0.000 0.969 139 A CB -0.427 18.446 19.000 -0.213 0.000 1.064 139 A HN 0.727 nan 8.150 nan 0.000 0.513 140 A N -0.093 122.697 122.820 -0.050 0.000 2.121 140 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 140 A C 1.311 178.877 177.584 -0.030 0.000 1.154 140 A CA 1.865 53.880 52.037 -0.036 0.000 0.679 140 A CB -0.245 18.735 19.000 -0.034 0.000 0.795 140 A HN 0.566 nan 8.150 nan 0.000 0.458 141 D N -0.186 120.198 120.400 -0.027 0.000 2.249 141 D HA 0.163 4.803 4.640 -0.000 0.000 0.205 141 D C 2.102 178.389 176.300 -0.023 0.000 0.962 141 D CA 0.993 54.983 54.000 -0.017 0.000 0.860 141 D CB -0.081 40.714 40.800 -0.008 0.000 0.955 141 D HN 0.415 nan 8.370 nan 0.000 0.505 142 A N 0.370 123.168 122.820 -0.037 0.000 1.898 142 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 142 A C 2.081 179.635 177.584 -0.051 0.000 1.181 142 A CA 0.816 52.823 52.037 -0.050 0.000 0.620 142 A CB -0.622 18.336 19.000 -0.069 0.000 0.819 142 A HN 0.172 nan 8.150 nan 0.000 0.442 143 L N -0.930 120.267 121.223 -0.042 0.000 2.044 143 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 143 L C 3.158 180.012 176.870 -0.026 0.000 1.075 143 L CA 0.939 55.764 54.840 -0.024 0.000 0.747 143 L CB -0.637 41.426 42.059 0.007 0.000 0.903 143 L HN 0.438 nan 8.230 nan 0.000 0.435 144 A N 0.706 123.510 122.820 -0.027 0.000 1.884 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 144 A C 2.116 179.678 177.584 -0.038 0.000 1.197 144 A CA 1.852 53.869 52.037 -0.032 0.000 0.637 144 A CB -0.743 18.241 19.000 -0.027 0.000 0.827 144 A HN 0.314 nan 8.150 nan 0.000 0.450 145 I N -0.109 120.446 120.570 -0.024 0.000 2.248 145 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 145 I C 2.848 178.958 176.117 -0.012 0.000 1.107 145 I CA 1.695 62.990 61.300 -0.008 0.000 1.373 145 I CB -1.668 36.340 38.000 0.013 0.000 1.055 145 I HN 0.405 nan 8.210 nan 0.000 0.418 146 A N 0.867 123.672 122.820 -0.025 0.000 1.897 146 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 146 A C 2.366 179.943 177.584 -0.011 0.000 1.181 146 A CA 0.965 52.990 52.037 -0.020 0.000 0.620 146 A CB -0.581 18.390 19.000 -0.049 0.000 0.821 146 A HN 0.346 nan 8.150 nan 0.000 0.443 147 I N -0.212 120.340 120.570 -0.030 0.000 2.099 147 I HA -0.264 3.906 4.170 -0.000 0.000 0.239 147 I C 2.638 178.715 176.117 -0.067 0.000 1.066 147 I CA 1.830 63.111 61.300 -0.032 0.000 1.324 147 I CB -1.004 36.975 38.000 -0.035 0.000 1.037 147 I HN 0.250 nan 8.210 nan 0.000 0.401 148 T N -0.697 113.780 114.554 -0.128 0.000 2.592 148 T HA -0.391 3.959 4.350 -0.000 0.000 0.267 148 T C 1.828 176.288 174.700 -0.400 0.000 1.060 148 T CA 2.406 64.349 62.100 -0.261 0.000 1.167 148 T CB -0.828 67.841 68.868 -0.332 0.000 0.863 148 T HN 0.506 nan 8.240 nan 0.000 0.431 149 H N 0.357 119.137 119.070 -0.483 0.000 2.325 149 H HA -0.195 4.361 4.556 -0.000 0.000 0.293 149 H C 2.307 177.457 175.328 -0.296 0.000 1.106 149 H CA 2.238 58.028 56.048 -0.431 0.000 1.247 149 H CB -0.665 29.004 29.762 -0.156 0.000 1.359 149 H HN 0.500 nan 8.280 nan 0.000 0.488 150 C N -0.354 118.911 119.300 -0.057 0.000 2.442 150 C HA -0.112 4.348 4.460 -0.000 0.000 0.279 150 C C 2.492 177.410 174.990 -0.121 0.000 1.237 150 C CA 1.271 60.255 59.018 -0.058 0.000 1.722 150 C CB -1.439 26.301 27.740 -0.001 0.000 2.056 150 C HN 0.706 nan 8.230 nan 0.000 0.469 151 H N 0.909 119.878 119.070 -0.168 0.000 2.340 151 H HA -0.177 4.379 4.556 -0.000 0.000 0.294 151 H C 2.071 177.288 175.328 -0.186 0.000 1.056 151 H CA 2.753 58.712 56.048 -0.149 0.000 1.185 151 H CB -0.498 29.185 29.762 -0.131 0.000 1.379 151 H HN 0.079 nan 8.280 nan 0.000 0.540 152 V N -0.490 119.387 119.914 -0.062 0.000 2.353 152 V HA -0.311 3.809 4.120 -0.000 0.000 0.260 152 V C 1.472 177.477 176.094 -0.148 0.000 1.091 152 V CA 2.202 64.432 62.300 -0.118 0.000 1.088 152 V CB -0.606 31.052 31.823 -0.274 0.000 0.672 152 V HN 0.397 nan 8.190 nan 0.000 0.455 153 S N -0.683 114.856 115.700 -0.269 0.000 2.460 153 S HA 0.358 4.828 4.470 -0.000 0.000 0.211 153 S C 0.627 175.085 174.600 -0.236 0.000 1.312 153 S CA -0.248 57.778 58.200 -0.289 0.000 1.256 153 S CB 0.150 63.033 63.200 -0.528 0.000 1.086 153 S HN 0.539 nan 8.310 nan 0.000 0.507 154 Q N 1.664 121.347 119.800 -0.195 0.000 1.870 154 Q HA 0.112 4.452 4.340 -0.000 0.000 0.182 154 Q C -0.719 175.175 176.000 -0.177 0.000 0.779 154 Q CA 0.074 55.770 55.803 -0.179 0.000 0.912 154 Q CB 0.484 29.106 28.738 -0.193 0.000 1.234 154 Q HN 0.739 nan 8.270 nan 0.000 0.404 155 N N -0.737 117.871 118.700 -0.153 0.000 3.029 155 N HA 0.271 5.011 4.740 -0.000 0.000 0.198 155 N C -0.737 174.729 175.510 -0.072 0.000 1.444 155 N CA 0.055 53.035 53.050 -0.117 0.000 0.784 155 N CB 0.399 38.796 38.487 -0.149 0.000 1.539 155 N HN 0.005 nan 8.380 nan 0.000 0.582 156 A N 1.430 124.216 122.820 -0.057 0.000 3.068 156 A HA 0.747 5.067 4.320 -0.000 0.000 0.229 156 A C 1.044 178.617 177.584 -0.018 0.000 1.561 156 A CA -0.574 51.445 52.037 -0.030 0.000 0.876 156 A CB 0.127 19.110 19.000 -0.028 0.000 1.700 156 A HN 0.531 nan 8.150 nan 0.000 0.535 157 M N 0.492 120.088 119.600 -0.006 0.000 2.226 157 M HA 0.045 4.525 4.480 -0.000 0.000 0.352 157 M C 0.281 176.577 176.300 -0.007 0.000 1.226 157 M CA 0.470 55.768 55.300 -0.002 0.000 0.943 157 M CB -1.481 31.122 32.600 0.005 0.000 1.805 157 M HN 1.002 nan 8.290 nan 0.000 0.465 158 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 158 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481