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 6gsw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLVHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.353 177.300 0.089 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 M N 0.144 119.819 119.600 0.125 0.000 2.226 2 M HA 0.340 4.780 4.480 -0.066 0.000 0.324 2 M C -0.203 176.190 176.300 0.155 0.000 1.112 2 M CA -0.018 55.367 55.300 0.142 0.000 1.176 2 M CB 0.093 32.791 32.600 0.163 0.000 1.430 2 M HN 0.181 nan 8.290 nan 0.000 0.462 3 I N 2.336 122.996 120.570 0.151 0.000 2.466 3 I HA 0.358 4.488 4.170 -0.066 0.000 0.289 3 I C -1.037 175.159 176.117 0.133 0.000 1.026 3 I CA -0.363 61.033 61.300 0.159 0.000 1.078 3 I CB 1.660 39.770 38.000 0.185 0.000 1.249 3 I HN 0.415 nan 8.210 nan 0.000 0.429 4 L N 6.169 127.437 121.223 0.075 0.000 2.296 4 L HA 0.932 5.232 4.340 -0.066 0.000 0.286 4 L C 0.036 176.754 176.870 -0.253 0.000 1.023 4 L CA 0.112 54.907 54.840 -0.074 0.000 0.812 4 L CB 1.415 43.458 42.059 -0.027 0.000 1.223 4 L HN 0.650 nan 8.230 nan 0.000 0.421 5 G N 3.467 111.832 108.800 -0.725 0.000 2.416 5 G HA2 0.565 4.485 3.960 -0.066 0.000 0.324 5 G HA3 0.565 4.485 3.960 -0.066 0.000 0.324 5 G C -1.968 172.653 174.900 -0.466 0.000 1.194 5 G CA -0.212 44.386 45.100 -0.837 0.000 0.922 5 G HN 0.628 nan 8.290 nan 0.000 0.467 6 Y N 0.487 120.572 120.300 -0.359 0.000 2.818 6 Y HA 0.494 5.005 4.550 -0.064 0.000 0.341 6 Y C -1.133 174.651 175.900 -0.193 0.000 1.283 6 Y CA -1.915 55.976 58.100 -0.348 0.000 1.075 6 Y CB 0.747 39.104 38.460 -0.171 0.000 1.370 6 Y HN 0.650 nan 8.280 nan 0.000 0.448 7 W N 2.649 123.507 121.300 -0.736 0.000 2.079 7 W HA 0.221 4.842 4.660 -0.065 0.000 0.354 7 W C 0.810 177.285 176.519 -0.074 0.000 1.302 7 W CA 0.097 57.217 57.345 -0.375 0.000 1.281 7 W CB 0.369 29.493 29.460 -0.561 0.000 1.165 7 W HN 0.600 nan 8.180 nan 0.000 0.603 8 N N 0.537 119.402 118.700 0.276 0.000 3.091 8 N HA 0.238 4.938 4.740 -0.066 0.000 0.301 8 N C -0.869 174.722 175.510 0.136 0.000 1.325 8 N CA -0.413 52.741 53.050 0.174 0.000 1.143 8 N CB -0.209 38.357 38.487 0.132 0.000 1.450 8 N HN 0.244 nan 8.380 nan 0.000 0.542 9 V N -3.438 116.587 119.914 0.186 0.000 3.181 9 V HA 0.411 4.491 4.120 -0.066 0.000 0.308 9 V C 1.108 177.329 176.094 0.210 0.000 1.214 9 V CA -1.214 61.163 62.300 0.128 0.000 1.053 9 V CB 1.992 33.856 31.823 0.069 0.000 1.069 9 V HN 0.205 nan 8.190 nan 0.000 0.441 10 R N 0.802 121.336 120.500 0.056 0.000 2.062 10 R HA 0.229 4.529 4.340 -0.066 0.000 0.229 10 R C 1.521 177.889 176.300 0.114 0.000 1.128 10 R CA 1.969 58.083 56.100 0.023 0.000 0.960 10 R CB -0.850 29.332 30.300 -0.196 0.000 0.855 10 R HN 1.781 nan 8.270 nan 0.000 0.432 11 G N 0.858 109.716 108.800 0.098 0.000 2.685 11 G HA2 -0.378 3.542 3.960 -0.066 0.000 0.329 11 G HA3 -0.378 3.542 3.960 -0.066 0.000 0.329 11 G C 0.425 175.387 174.900 0.104 0.000 1.271 11 G CA 0.914 46.147 45.100 0.223 0.000 1.003 11 G HN 0.467 nan 8.290 nan 0.000 0.549 12 L N -1.679 119.595 121.223 0.085 0.000 2.769 12 L HA 0.709 5.009 4.340 -0.066 0.000 0.240 12 L C 1.837 178.611 176.870 -0.160 0.000 1.163 12 L CA 0.813 55.649 54.840 -0.007 0.000 0.962 12 L CB 0.203 42.301 42.059 0.066 0.000 1.258 12 L HN 0.546 nan 8.230 nan 0.000 0.513 13 V N -0.909 118.797 119.914 -0.347 0.000 3.647 13 V HA 0.034 4.114 4.120 -0.066 0.000 0.279 13 V C 2.330 178.383 176.094 -0.068 0.000 1.314 13 V CA 0.550 62.618 62.300 -0.386 0.000 1.125 13 V CB -0.453 30.867 31.823 -0.838 0.000 0.907 13 V HN 0.650 nan 8.190 nan 0.000 0.434 14 H N 2.134 121.170 119.070 -0.057 0.000 2.319 14 H HA -0.083 4.437 4.556 -0.060 0.000 0.297 14 H C -0.452 174.958 175.328 0.136 0.000 1.097 14 H CA 2.824 58.918 56.048 0.076 0.000 1.285 14 H CB -0.976 28.848 29.762 0.104 0.000 1.368 14 H HN 0.398 nan 8.280 nan 0.000 0.495 15 P HA -0.106 nan 4.420 nan 0.000 0.220 15 P C 1.317 178.646 177.300 0.049 0.000 1.148 15 P CA 1.406 64.605 63.100 0.164 0.000 0.803 15 P CB 0.017 31.818 31.700 0.168 0.000 0.782 16 I N -1.208 119.340 120.570 -0.038 0.000 2.333 16 I HA -0.123 4.007 4.170 -0.066 0.000 0.246 16 I C 2.554 178.555 176.117 -0.193 0.000 1.106 16 I CA 1.035 62.259 61.300 -0.127 0.000 1.411 16 I CB -0.322 37.594 38.000 -0.139 0.000 1.082 16 I HN -0.182 nan 8.210 nan 0.000 0.420 17 R N 0.692 121.108 120.500 -0.140 0.000 2.081 17 R HA -0.104 4.197 4.340 -0.066 0.000 0.235 17 R C 2.339 178.489 176.300 -0.249 0.000 1.131 17 R CA 1.272 57.268 56.100 -0.173 0.000 0.960 17 R CB -0.380 29.954 30.300 0.057 0.000 0.856 17 R HN 0.309 nan 8.270 nan 0.000 0.436 18 L N 0.603 121.766 121.223 -0.099 0.000 2.046 18 L HA -0.199 4.101 4.340 -0.066 0.000 0.208 18 L C 2.501 179.404 176.870 0.055 0.000 1.077 18 L CA 1.112 55.973 54.840 0.034 0.000 0.747 18 L CB -0.392 41.868 42.059 0.335 0.000 0.896 18 L HN 0.260 nan 8.230 nan 0.000 0.432 19 L N -0.386 120.764 121.223 -0.122 0.000 2.093 19 L HA -0.216 4.084 4.340 -0.066 0.000 0.208 19 L C 2.476 179.155 176.870 -0.317 0.000 1.085 19 L CA 1.198 55.778 54.840 -0.435 0.000 0.755 19 L CB -0.040 41.640 42.059 -0.632 0.000 0.904 19 L HN 0.291 nan 8.230 nan 0.000 0.435 20 L N -0.748 120.245 121.223 -0.385 0.000 2.056 20 L HA -0.203 4.097 4.340 -0.066 0.000 0.207 20 L C 2.686 179.350 176.870 -0.342 0.000 1.078 20 L CA 1.065 55.601 54.840 -0.506 0.000 0.749 20 L CB -0.487 40.964 42.059 -1.014 0.000 0.901 20 L HN 0.255 nan 8.230 nan 0.000 0.433 21 E N -0.514 119.491 120.200 -0.326 0.000 2.028 21 E HA -0.252 4.058 4.350 -0.066 0.000 0.191 21 E C 2.050 178.588 176.600 -0.103 0.000 0.988 21 E CA 1.323 57.596 56.400 -0.211 0.000 0.799 21 E CB -0.447 28.964 29.700 -0.482 0.000 0.755 21 E HN 0.437 nan 8.360 nan 0.000 0.447 22 Y N 2.260 122.460 120.300 -0.166 0.000 2.151 22 Y HA -0.241 4.313 4.550 0.007 0.000 0.284 22 Y C 2.403 178.200 175.900 -0.172 0.000 1.166 22 Y CA 2.365 60.401 58.100 -0.106 0.000 1.163 22 Y CB -0.373 38.127 38.460 0.066 0.000 0.974 22 Y HN 0.084 nan 8.280 nan 0.000 0.511 23 T N -3.319 111.081 114.554 -0.257 0.000 3.148 23 T HA 0.049 4.359 4.350 -0.066 0.000 0.253 23 T C 0.705 175.212 174.700 -0.321 0.000 1.134 23 T CA 0.665 62.487 62.100 -0.462 0.000 1.051 23 T CB -0.366 67.948 68.868 -0.922 0.000 0.959 23 T HN 0.387 nan 8.240 nan 0.000 0.525 24 D N 0.787 121.067 120.400 -0.200 0.000 2.772 24 D HA -0.149 4.451 4.640 -0.066 0.000 0.233 24 D C -0.542 175.742 176.300 -0.026 0.000 1.143 24 D CA 0.327 54.272 54.000 -0.092 0.000 0.700 24 D CB -1.733 39.009 40.800 -0.097 0.000 1.076 24 D HN 0.519 nan 8.370 nan 0.000 0.430 25 S N -0.294 115.394 115.700 -0.020 0.000 2.562 25 S HA 0.217 4.647 4.470 -0.066 0.000 0.281 25 S C 0.392 175.114 174.600 0.203 0.000 1.333 25 S CA 0.033 58.279 58.200 0.076 0.000 1.052 25 S CB 1.529 64.735 63.200 0.011 0.000 0.884 25 S HN 0.335 nan 8.310 nan 0.000 0.506 26 S N 3.320 119.116 115.700 0.161 0.000 2.473 26 S HA 0.469 4.899 4.470 -0.066 0.000 0.312 26 S C -0.781 173.931 174.600 0.185 0.000 1.087 26 S CA -0.727 57.546 58.200 0.121 0.000 1.077 26 S CB -0.661 62.579 63.200 0.067 0.000 1.065 26 S HN 0.597 nan 8.310 nan 0.000 0.510 27 Y N 1.545 121.848 120.300 0.004 0.000 2.609 27 Y HA 0.802 5.302 4.550 -0.084 0.000 0.342 27 Y C -0.924 174.982 175.900 0.009 0.000 1.058 27 Y CA -1.305 56.800 58.100 0.009 0.000 1.055 27 Y CB 0.927 39.386 38.460 -0.002 0.000 1.292 27 Y HN 0.580 nan 8.280 nan 0.000 0.476 28 E N 0.879 121.088 120.200 0.014 0.000 2.343 28 E HA 0.573 4.883 4.350 -0.066 0.000 0.270 28 E C -1.598 175.060 176.600 0.097 0.000 0.895 28 E CA -1.114 55.252 56.400 -0.058 0.000 0.767 28 E CB 3.050 32.733 29.700 -0.028 0.000 1.248 28 E HN 0.765 nan 8.360 nan 0.000 0.440 29 E N 0.940 121.168 120.200 0.048 0.000 2.227 29 E HA 0.295 4.605 4.350 -0.066 0.000 0.268 29 E C -1.088 175.493 176.600 -0.031 0.000 0.907 29 E CA -0.976 55.461 56.400 0.060 0.000 0.786 29 E CB 2.549 32.313 29.700 0.107 0.000 1.191 29 E HN 0.296 nan 8.360 nan 0.000 0.411 30 K N 2.795 123.133 120.400 -0.103 0.000 2.367 30 K HA 0.275 4.555 4.320 -0.066 0.000 0.263 30 K C -0.725 175.673 176.600 -0.337 0.000 1.000 30 K CA -0.491 55.643 56.287 -0.255 0.000 0.891 30 K CB 0.663 32.993 32.500 -0.283 0.000 1.117 30 K HN 0.361 nan 8.250 nan 0.000 0.443 31 R N 4.039 124.403 120.500 -0.227 0.000 2.230 31 R HA 0.159 4.459 4.340 -0.066 0.000 0.337 31 R C -0.828 175.405 176.300 -0.113 0.000 1.063 31 R CA -0.576 55.461 56.100 -0.105 0.000 0.935 31 R CB 0.353 30.662 30.300 0.015 0.000 1.121 31 R HN 0.466 nan 8.270 nan 0.000 0.486 32 Y N 1.044 121.318 120.300 -0.043 0.000 2.336 32 Y HA 0.217 4.727 4.550 -0.067 0.000 0.331 32 Y C 0.931 176.996 175.900 0.275 0.000 1.211 32 Y CA -0.112 58.016 58.100 0.046 0.000 1.346 32 Y CB 0.889 39.188 38.460 -0.269 0.000 1.271 32 Y HN 0.534 nan 8.280 nan 0.000 0.538 33 A N 4.375 127.448 122.820 0.422 0.000 2.312 33 A HA 0.664 4.944 4.320 -0.066 0.000 0.328 33 A C -0.603 177.212 177.584 0.385 0.000 1.158 33 A CA -0.862 51.377 52.037 0.337 0.000 0.821 33 A CB 0.821 19.941 19.000 0.200 0.000 1.170 33 A HN 0.845 nan 8.150 nan 0.000 0.490 34 M N 1.979 121.697 119.600 0.197 0.000 2.363 34 M HA 0.501 4.941 4.480 -0.066 0.000 0.343 34 M C 0.780 177.144 176.300 0.107 0.000 1.165 34 M CA -0.164 55.176 55.300 0.067 0.000 1.046 34 M CB 1.395 33.846 32.600 -0.247 0.000 1.648 34 M HN 0.884 nan 8.290 nan 0.000 0.452 35 G N 1.971 110.849 108.800 0.130 0.000 2.611 35 G HA2 0.227 4.147 3.960 -0.066 0.000 0.273 35 G HA3 0.227 4.147 3.960 -0.066 0.000 0.273 35 G C -0.680 174.309 174.900 0.149 0.000 1.305 35 G CA -0.624 44.542 45.100 0.110 0.000 1.010 35 G HN 0.718 nan 8.290 nan 0.000 0.509 36 D N -0.427 120.014 120.400 0.068 0.000 2.451 36 D HA 0.470 5.071 4.640 -0.066 0.000 0.259 36 D C 0.787 176.888 176.300 -0.333 0.000 1.201 36 D CA -0.051 53.968 54.000 0.032 0.000 1.028 36 D CB 0.759 41.553 40.800 -0.010 0.000 1.095 36 D HN 0.515 nan 8.370 nan 0.000 0.539 37 A N 0.961 123.413 122.820 -0.614 0.000 2.483 37 A HA 0.258 4.538 4.320 -0.066 0.000 0.238 37 A C -1.292 176.018 177.584 -0.456 0.000 1.070 37 A CA -0.529 50.889 52.037 -1.031 0.000 0.770 37 A CB -0.084 18.592 19.000 -0.540 0.000 1.008 37 A HN 0.473 nan 8.150 nan 0.000 0.497 38 P HA 0.029 nan 4.420 nan 0.000 0.245 38 P C -0.024 177.014 177.300 -0.436 0.000 1.199 38 P CA 0.962 63.807 63.100 -0.424 0.000 0.807 38 P CB 0.191 31.775 31.700 -0.194 0.000 1.002 39 D N -2.038 118.170 120.400 -0.320 0.000 2.346 39 D HA -0.101 4.499 4.640 -0.066 0.000 0.206 39 D C -0.047 176.244 176.300 -0.015 0.000 1.001 39 D CA -0.340 53.582 54.000 -0.129 0.000 0.871 39 D CB -1.322 39.448 40.800 -0.050 0.000 0.943 39 D HN -0.020 nan 8.370 nan 0.000 0.518 40 Y N 0.977 121.271 120.300 -0.010 0.000 2.982 40 Y HA -0.240 4.271 4.550 -0.066 0.000 0.192 40 Y C 0.058 175.953 175.900 -0.008 0.000 1.397 40 Y CA -0.167 57.917 58.100 -0.026 0.000 0.844 40 Y CB -2.538 35.889 38.460 -0.056 0.000 1.290 40 Y HN 0.095 nan 8.280 nan 0.000 0.408 41 D N 1.363 121.840 120.400 0.128 0.000 2.533 41 D HA 0.050 4.650 4.640 -0.066 0.000 0.236 41 D C 0.888 177.288 176.300 0.166 0.000 1.137 41 D CA 0.345 54.419 54.000 0.123 0.000 0.867 41 D CB 0.679 41.539 40.800 0.100 0.000 1.170 41 D HN 0.429 nan 8.370 nan 0.000 0.474 42 R N 2.232 122.851 120.500 0.198 0.000 2.546 42 R HA 0.050 4.350 4.340 -0.066 0.000 0.320 42 R C 1.786 178.280 176.300 0.324 0.000 1.021 42 R CA 0.239 56.542 56.100 0.339 0.000 1.088 42 R CB 0.164 30.695 30.300 0.386 0.000 1.278 42 R HN 0.525 nan 8.270 nan 0.000 0.557 43 S N 0.784 116.612 115.700 0.213 0.000 2.402 43 S HA -0.276 4.154 4.470 -0.066 0.000 0.233 43 S C 1.901 176.605 174.600 0.174 0.000 1.030 43 S CA 1.170 59.461 58.200 0.152 0.000 1.003 43 S CB -0.009 63.257 63.200 0.110 0.000 0.813 43 S HN 0.355 nan 8.310 nan 0.000 0.477 44 Q N -0.574 119.384 119.800 0.262 0.000 2.170 44 Q HA -0.100 4.200 4.340 -0.066 0.000 0.203 44 Q C 1.867 178.084 176.000 0.363 0.000 0.976 44 Q CA 1.638 57.635 55.803 0.323 0.000 0.858 44 Q CB -0.193 28.792 28.738 0.412 0.000 0.907 44 Q HN 0.926 nan 8.270 nan 0.000 0.433 45 W N -0.089 121.204 121.300 -0.011 0.000 2.580 45 W HA -0.041 4.580 4.660 -0.065 0.000 0.287 45 W C 1.194 177.583 176.519 -0.217 0.000 1.175 45 W CA 0.267 57.338 57.345 -0.458 0.000 1.409 45 W CB -0.117 28.822 29.460 -0.870 0.000 1.101 45 W HN 0.064 nan 8.180 nan 0.000 0.558 46 L N 1.756 122.810 121.223 -0.282 0.000 2.127 46 L HA -0.289 4.012 4.340 -0.066 0.000 0.211 46 L C 2.053 178.758 176.870 -0.274 0.000 1.089 46 L CA 1.383 55.993 54.840 -0.383 0.000 0.757 46 L CB -1.118 40.885 42.059 -0.094 0.000 0.899 46 L HN 0.030 nan 8.230 nan 0.000 0.434 47 N N 0.560 119.183 118.700 -0.127 0.000 2.364 47 N HA -0.174 4.527 4.740 -0.066 0.000 0.183 47 N C 1.359 176.806 175.510 -0.106 0.000 1.022 47 N CA 1.312 54.321 53.050 -0.067 0.000 0.883 47 N CB -0.014 38.479 38.487 0.010 0.000 0.965 47 N HN 0.647 nan 8.380 nan 0.000 0.438 48 E N -0.720 119.359 120.200 -0.202 0.000 2.562 48 E HA 0.119 4.429 4.350 -0.066 0.000 0.214 48 E C 1.374 177.702 176.600 -0.454 0.000 0.979 48 E CA -0.232 56.052 56.400 -0.193 0.000 1.002 48 E CB 0.181 29.874 29.700 -0.013 0.000 1.048 48 E HN 0.047 nan 8.360 nan 0.000 0.488 49 K N 1.045 120.897 120.400 -0.914 0.000 2.077 49 K HA -0.169 4.111 4.320 -0.066 0.000 0.213 49 K C 0.520 176.531 176.600 -0.982 0.000 1.051 49 K CA 1.780 57.185 56.287 -1.470 0.000 0.929 49 K CB -0.157 31.263 32.500 -1.801 0.000 0.715 49 K HN 0.168 nan 8.250 nan 0.000 0.451 50 F N 0.303 120.054 119.950 -0.331 0.000 2.660 50 F HA 0.176 4.664 4.527 -0.065 0.000 0.302 50 F C 0.892 176.600 175.800 -0.153 0.000 1.103 50 F CA 0.017 57.896 58.000 -0.202 0.000 1.340 50 F CB 0.749 39.650 39.000 -0.166 0.000 1.048 50 F HN -0.129 nan 8.300 nan 0.000 0.551 51 K N 0.015 120.380 120.400 -0.059 0.000 2.413 51 K HA 0.345 4.625 4.320 -0.066 0.000 0.204 51 K C 1.117 177.674 176.600 -0.072 0.000 1.041 51 K CA 0.216 56.476 56.287 -0.045 0.000 1.082 51 K CB 0.722 33.198 32.500 -0.041 0.000 0.871 51 K HN 0.382 nan 8.250 nan 0.000 0.535 52 L N -0.082 121.068 121.223 -0.122 0.000 2.585 52 L HA 0.166 4.466 4.340 -0.066 0.000 0.226 52 L C 0.838 177.635 176.870 -0.122 0.000 1.113 52 L CA 0.362 55.114 54.840 -0.148 0.000 0.876 52 L CB 0.072 41.970 42.059 -0.269 0.000 1.072 52 L HN 0.373 nan 8.230 nan 0.000 0.468 53 G N 1.157 109.905 108.800 -0.087 0.000 2.160 53 G HA2 -0.256 3.664 3.960 -0.066 0.000 0.244 53 G HA3 -0.256 3.664 3.960 -0.066 0.000 0.244 53 G C 0.093 174.948 174.900 -0.075 0.000 1.022 53 G CA -0.145 44.915 45.100 -0.066 0.000 0.741 53 G HN 0.216 nan 8.290 nan 0.000 0.508 54 L N -0.033 121.138 121.223 -0.087 0.000 2.375 54 L HA 0.365 4.665 4.340 -0.066 0.000 0.271 54 L C 1.325 178.161 176.870 -0.056 0.000 1.107 54 L CA -0.923 53.882 54.840 -0.058 0.000 0.806 54 L CB 0.560 42.592 42.059 -0.046 0.000 1.146 54 L HN -0.011 nan 8.230 nan 0.000 0.447 55 D N 1.634 122.002 120.400 -0.054 0.000 2.097 55 D HA -0.087 4.513 4.640 -0.066 0.000 0.197 55 D C 0.068 176.135 176.300 -0.388 0.000 0.984 55 D CA 1.967 55.833 54.000 -0.222 0.000 0.826 55 D CB 0.149 40.841 40.800 -0.180 0.000 0.973 55 D HN 0.264 nan 8.370 nan 0.000 0.460 56 F N 0.941 120.915 119.950 0.040 0.000 2.564 56 F HA 0.310 4.796 4.527 -0.068 0.000 0.368 56 F C -2.262 173.571 175.800 0.055 0.000 1.127 56 F CA -2.217 55.819 58.000 0.062 0.000 1.170 56 F CB 1.584 40.618 39.000 0.057 0.000 1.397 56 F HN -0.325 nan 8.300 nan 0.000 0.493 57 P HA 0.079 nan 4.420 nan 0.000 0.262 57 P C -0.282 177.142 177.300 0.207 0.000 1.182 57 P CA 0.500 63.633 63.100 0.054 0.000 0.761 57 P CB 0.581 32.074 31.700 -0.344 0.000 0.795 58 N N 2.000 120.896 118.700 0.327 0.000 3.356 58 N HA 0.402 5.102 4.740 -0.066 0.000 0.246 58 N C -1.990 173.522 175.510 0.004 0.000 1.480 58 N CA -0.478 52.718 53.050 0.245 0.000 0.877 58 N CB 0.832 39.420 38.487 0.169 0.000 1.431 58 N HN 0.110 nan 8.380 nan 0.000 0.500 59 L N 1.990 123.105 121.223 -0.180 0.000 2.381 59 L HA 0.569 4.869 4.340 -0.066 0.000 0.274 59 L C -2.139 174.788 176.870 0.094 0.000 0.988 59 L CA -1.453 53.211 54.840 -0.293 0.000 0.824 59 L CB 2.505 44.035 42.059 -0.883 0.000 1.263 59 L HN 0.429 nan 8.230 nan 0.000 0.410 60 P HA 0.284 nan 4.420 nan 0.000 0.278 60 P C -1.722 175.578 177.300 -0.001 0.000 1.258 60 P CA -0.260 62.831 63.100 -0.016 0.000 0.811 60 P CB 1.086 32.712 31.700 -0.123 0.000 1.063 61 Y N -0.426 119.855 120.300 -0.032 0.000 2.602 61 Y HA 0.795 5.304 4.550 -0.067 0.000 0.342 61 Y C -1.608 174.289 175.900 -0.004 0.000 1.029 61 Y CA -1.868 56.226 58.100 -0.009 0.000 1.080 61 Y CB 1.030 39.501 38.460 0.018 0.000 1.284 61 Y HN 0.233 nan 8.280 nan 0.000 0.485 62 L N 2.929 124.298 121.223 0.243 0.000 2.438 62 L HA 0.661 4.961 4.340 -0.066 0.000 0.270 62 L C -1.710 175.247 176.870 0.145 0.000 0.972 62 L CA -0.706 54.218 54.840 0.141 0.000 0.831 62 L CB 1.568 43.643 42.059 0.026 0.000 1.273 62 L HN 0.749 nan 8.230 nan 0.000 0.405 63 I N 4.075 124.750 120.570 0.175 0.000 2.354 63 I HA 0.399 4.529 4.170 -0.066 0.000 0.292 63 I C -0.921 175.237 176.117 0.069 0.000 0.989 63 I CA -0.344 61.012 61.300 0.094 0.000 1.188 63 I CB 1.702 39.769 38.000 0.111 0.000 1.342 63 I HN 0.530 nan 8.210 nan 0.000 0.457 64 D N 5.531 125.945 120.400 0.024 0.000 2.363 64 D HA 0.435 5.036 4.640 -0.066 0.000 0.258 64 D C 0.465 176.797 176.300 0.054 0.000 1.259 64 D CA 0.512 54.553 54.000 0.068 0.000 0.921 64 D CB 0.849 41.730 40.800 0.134 0.000 1.201 64 D HN 0.798 nan 8.370 nan 0.000 0.524 65 G N 2.796 111.628 108.800 0.052 0.000 2.557 65 G HA2 -0.350 3.570 3.960 -0.066 0.000 0.292 65 G HA3 -0.350 3.570 3.960 -0.066 0.000 0.292 65 G C 1.124 176.036 174.900 0.020 0.000 1.162 65 G CA 0.776 45.899 45.100 0.039 0.000 0.964 65 G HN 1.023 nan 8.290 nan 0.000 0.541 66 S N 0.442 116.150 115.700 0.015 0.000 2.558 66 S HA 0.343 4.773 4.470 -0.066 0.000 0.217 66 S C 1.107 175.695 174.600 -0.019 0.000 0.975 66 S CA 0.992 59.192 58.200 0.001 0.000 0.912 66 S CB 0.226 63.429 63.200 0.005 0.000 0.776 66 S HN 0.690 nan 8.310 nan 0.000 0.526 67 R N 1.716 122.195 120.500 -0.035 0.000 2.357 67 R HA 0.478 4.778 4.340 -0.066 0.000 0.296 67 R C -0.658 175.575 176.300 -0.112 0.000 1.052 67 R CA 0.035 56.072 56.100 -0.104 0.000 0.988 67 R CB 0.771 30.951 30.300 -0.200 0.000 1.025 67 R HN 0.267 nan 8.270 nan 0.000 0.469 68 K N 4.205 124.545 120.400 -0.101 0.000 2.502 68 K HA 0.435 4.715 4.320 -0.066 0.000 0.254 68 K C -0.790 175.768 176.600 -0.069 0.000 0.947 68 K CA -0.356 55.890 56.287 -0.068 0.000 0.834 68 K CB 1.710 34.179 32.500 -0.053 0.000 1.112 68 K HN 0.385 nan 8.250 nan 0.000 0.427 69 I N 1.671 122.205 120.570 -0.061 0.000 2.646 69 I HA 0.380 4.510 4.170 -0.066 0.000 0.299 69 I C 0.321 176.469 176.117 0.053 0.000 1.036 69 I CA -0.757 60.518 61.300 -0.043 0.000 1.074 69 I CB 2.348 40.251 38.000 -0.162 0.000 1.258 69 I HN 0.665 nan 8.210 nan 0.000 0.430 70 T N 0.619 115.218 114.554 0.076 0.000 2.858 70 T HA 0.555 4.865 4.350 -0.066 0.000 0.285 70 T C -1.041 173.693 174.700 0.056 0.000 1.052 70 T CA -0.703 61.459 62.100 0.103 0.000 1.009 70 T CB 1.850 70.811 68.868 0.155 0.000 1.241 70 T HN 0.508 nan 8.240 nan 0.000 0.542 71 Q N 0.383 120.211 119.800 0.047 0.000 2.476 71 Q HA -0.132 4.169 4.340 -0.066 0.000 0.256 71 Q C 1.222 177.227 176.000 0.009 0.000 1.269 71 Q CA 0.708 56.522 55.803 0.018 0.000 0.627 71 Q CB -1.681 27.052 28.738 -0.009 0.000 0.751 71 Q HN 1.236 nan 8.270 nan 0.000 0.317 72 S N 1.282 116.985 115.700 0.006 0.000 2.380 72 S HA -0.247 4.183 4.470 -0.066 0.000 0.229 72 S C 1.266 175.867 174.600 0.002 0.000 1.043 72 S CA 1.614 59.807 58.200 -0.012 0.000 1.038 72 S CB 0.007 63.190 63.200 -0.028 0.000 0.872 72 S HN 0.618 nan 8.310 nan 0.000 0.456 73 N N 2.669 121.379 118.700 0.017 0.000 2.120 73 N HA 0.044 4.744 4.740 -0.066 0.000 0.188 73 N C 1.983 177.488 175.510 -0.009 0.000 1.024 73 N CA 1.546 54.613 53.050 0.029 0.000 0.852 73 N CB -0.974 37.540 38.487 0.045 0.000 1.003 73 N HN 0.656 nan 8.380 nan 0.000 0.424 74 A N 0.922 123.737 122.820 -0.008 0.000 1.930 74 A HA -0.008 4.272 4.320 -0.066 0.000 0.217 74 A C 2.330 179.915 177.584 0.001 0.000 1.175 74 A CA 0.678 52.709 52.037 -0.012 0.000 0.627 74 A CB -0.521 18.477 19.000 -0.004 0.000 0.815 74 A HN 0.196 nan 8.150 nan 0.000 0.443 75 I N -0.623 119.947 120.570 -0.000 0.000 2.179 75 I HA -0.281 3.849 4.170 -0.066 0.000 0.242 75 I C 2.632 178.756 176.117 0.012 0.000 1.088 75 I CA 1.151 62.465 61.300 0.022 0.000 1.357 75 I CB -0.298 37.697 38.000 -0.008 0.000 1.051 75 I HN 0.266 nan 8.210 nan 0.000 0.409 76 M N 0.135 119.706 119.600 -0.049 0.000 2.080 76 M HA -0.204 4.236 4.480 -0.066 0.000 0.260 76 M C 2.430 178.539 176.300 -0.320 0.000 1.068 76 M CA 1.846 57.075 55.300 -0.118 0.000 1.109 76 M CB -1.264 31.333 32.600 -0.004 0.000 1.342 76 M HN 0.204 nan 8.290 nan 0.000 0.405 77 R N -1.295 118.987 120.500 -0.363 0.000 2.092 77 R HA -0.182 4.119 4.340 -0.066 0.000 0.231 77 R C 2.233 178.386 176.300 -0.246 0.000 1.119 77 R CA 1.414 57.228 56.100 -0.478 0.000 0.970 77 R CB -0.620 29.503 30.300 -0.295 0.000 0.864 77 R HN 0.352 nan 8.270 nan 0.000 0.440 78 Y N 1.654 121.832 120.300 -0.202 0.000 2.128 78 Y HA -0.198 4.317 4.550 -0.058 0.000 0.284 78 Y C 1.855 177.679 175.900 -0.127 0.000 1.154 78 Y CA 1.547 59.567 58.100 -0.134 0.000 1.149 78 Y CB -0.293 38.115 38.460 -0.086 0.000 0.976 78 Y HN -0.066 nan 8.280 nan 0.000 0.505 79 L N -0.350 120.757 121.223 -0.193 0.000 2.156 79 L HA -0.121 4.179 4.340 -0.066 0.000 0.208 79 L C 2.780 179.546 176.870 -0.174 0.000 1.095 79 L CA 0.887 55.609 54.840 -0.197 0.000 0.770 79 L CB -1.008 41.010 42.059 -0.069 0.000 0.914 79 L HN 0.337 nan 8.230 nan 0.000 0.439 80 A N 0.451 123.129 122.820 -0.237 0.000 1.877 80 A HA -0.201 4.079 4.320 -0.066 0.000 0.216 80 A C 2.421 179.884 177.584 -0.202 0.000 1.186 80 A CA 1.457 53.384 52.037 -0.184 0.000 0.620 80 A CB -0.433 18.361 19.000 -0.344 0.000 0.822 80 A HN 0.306 nan 8.150 nan 0.000 0.443 81 R N -0.571 119.751 120.500 -0.297 0.000 2.081 81 R HA -0.125 4.175 4.340 -0.066 0.000 0.235 81 R C 2.378 178.410 176.300 -0.446 0.000 1.131 81 R CA 1.554 57.449 56.100 -0.342 0.000 0.960 81 R CB -0.334 29.796 30.300 -0.284 0.000 0.856 81 R HN 0.599 nan 8.270 nan 0.000 0.436 82 K N 0.163 120.271 120.400 -0.486 0.000 2.059 82 K HA -0.191 4.089 4.320 -0.066 0.000 0.212 82 K C 1.164 177.440 176.600 -0.540 0.000 1.050 82 K CA 1.586 57.532 56.287 -0.567 0.000 0.927 82 K CB 0.014 32.091 32.500 -0.706 0.000 0.714 82 K HN 0.386 nan 8.250 nan 0.000 0.447 83 H N -1.521 117.448 119.070 -0.168 0.000 2.542 83 H HA 0.067 4.567 4.556 -0.095 0.000 0.283 83 H C -0.579 174.812 175.328 0.104 0.000 1.059 83 H CA 0.074 56.117 56.048 -0.008 0.000 1.162 83 H CB 0.357 30.099 29.762 -0.034 0.000 1.539 83 H HN 0.358 nan 8.280 nan 0.000 0.543 84 H N 0.093 119.171 119.070 0.012 0.000 2.819 84 H HA -0.123 4.385 4.556 -0.079 0.000 0.323 84 H C 0.040 175.408 175.328 0.067 0.000 1.243 84 H CA 0.327 56.389 56.048 0.023 0.000 1.163 84 H CB -1.885 27.886 29.762 0.016 0.000 1.493 84 H HN 0.340 nan 8.280 nan 0.000 0.434 85 L N -0.461 120.821 121.223 0.098 0.000 3.209 85 L HA 0.285 4.585 4.340 -0.066 0.000 0.279 85 L C 0.095 177.089 176.870 0.208 0.000 1.301 85 L CA -0.178 54.753 54.840 0.151 0.000 1.004 85 L CB 0.490 42.633 42.059 0.141 0.000 1.402 85 L HN 0.341 nan 8.230 nan 0.000 0.577 86 C N -0.268 119.127 119.300 0.159 0.000 2.345 86 C HA 0.703 5.123 4.460 -0.066 0.000 0.370 86 C C 1.330 176.418 174.990 0.164 0.000 1.209 86 C CA -0.765 58.376 59.018 0.204 0.000 2.133 86 C CB 1.324 29.117 27.740 0.089 0.000 2.293 86 C HN 0.570 nan 8.230 nan 0.000 0.544 87 G N 0.460 109.359 108.800 0.164 0.000 2.491 87 G HA2 0.286 4.206 3.960 -0.066 0.000 0.242 87 G HA3 0.286 4.206 3.960 -0.066 0.000 0.242 87 G C 0.300 175.259 174.900 0.099 0.000 1.266 87 G CA -0.003 45.170 45.100 0.122 0.000 0.844 87 G HN 0.903 nan 8.290 nan 0.000 0.571 88 E N -0.479 119.773 120.200 0.087 0.000 2.447 88 E HA 0.046 4.356 4.350 -0.066 0.000 0.204 88 E C 1.103 177.740 176.600 0.062 0.000 0.977 88 E CA 0.473 56.918 56.400 0.075 0.000 0.950 88 E CB 0.598 30.342 29.700 0.074 0.000 0.975 88 E HN 0.606 nan 8.360 nan 0.000 0.496 89 T N -1.937 112.653 114.554 0.061 0.000 2.926 89 T HA 0.266 4.577 4.350 -0.066 0.000 0.289 89 T C 0.829 175.561 174.700 0.053 0.000 1.054 89 T CA -0.741 61.389 62.100 0.050 0.000 1.015 89 T CB 2.371 71.265 68.868 0.044 0.000 1.167 89 T HN -0.242 nan 8.240 nan 0.000 0.526 90 E N 0.479 120.706 120.200 0.045 0.000 2.058 90 E HA -0.196 4.115 4.350 -0.066 0.000 0.194 90 E C 1.909 178.540 176.600 0.051 0.000 0.997 90 E CA 2.053 58.480 56.400 0.046 0.000 0.801 90 E CB -0.287 29.435 29.700 0.037 0.000 0.746 90 E HN 0.844 nan 8.360 nan 0.000 0.450 91 E N -0.046 120.181 120.200 0.045 0.000 2.085 91 E HA -0.254 4.056 4.350 -0.066 0.000 0.194 91 E C 1.835 178.472 176.600 0.063 0.000 0.994 91 E CA 1.534 57.962 56.400 0.047 0.000 0.801 91 E CB -0.060 29.658 29.700 0.030 0.000 0.743 91 E HN 0.413 nan 8.360 nan 0.000 0.453 92 E N -0.055 120.185 120.200 0.066 0.000 2.106 92 E HA -0.150 4.161 4.350 -0.066 0.000 0.192 92 E C 2.270 178.931 176.600 0.100 0.000 0.984 92 E CA 0.699 57.150 56.400 0.084 0.000 0.806 92 E CB -0.023 29.728 29.700 0.086 0.000 0.750 92 E HN 0.195 nan 8.360 nan 0.000 0.458 93 R N 0.468 121.022 120.500 0.092 0.000 2.075 93 R HA -0.082 4.218 4.340 -0.066 0.000 0.232 93 R C 2.370 178.730 176.300 0.100 0.000 1.126 93 R CA 1.097 57.256 56.100 0.099 0.000 0.963 93 R CB -0.303 30.048 30.300 0.085 0.000 0.858 93 R HN 0.196 nan 8.270 nan 0.000 0.435 94 I N 0.408 121.033 120.570 0.092 0.000 2.202 94 I HA -0.260 3.870 4.170 -0.066 0.000 0.242 94 I C 2.472 178.667 176.117 0.131 0.000 1.091 94 I CA 1.343 62.699 61.300 0.093 0.000 1.368 94 I CB -0.252 37.797 38.000 0.082 0.000 1.058 94 I HN 0.101 nan 8.210 nan 0.000 0.410 95 R N 0.807 121.412 120.500 0.175 0.000 2.083 95 R HA -0.158 4.142 4.340 -0.066 0.000 0.237 95 R C 2.473 178.911 176.300 0.231 0.000 1.137 95 R CA 1.627 57.917 56.100 0.316 0.000 0.951 95 R CB -0.557 29.910 30.300 0.278 0.000 0.851 95 R HN 0.386 nan 8.270 nan 0.000 0.434 96 A N 1.449 124.354 122.820 0.142 0.000 1.902 96 A HA -0.186 4.095 4.320 -0.066 0.000 0.217 96 A C 1.568 179.176 177.584 0.040 0.000 1.181 96 A CA 1.751 53.816 52.037 0.046 0.000 0.623 96 A CB -0.374 18.639 19.000 0.020 0.000 0.818 96 A HN 0.175 nan 8.150 nan 0.000 0.443 97 D N 0.100 120.549 120.400 0.081 0.000 2.117 97 D HA -0.127 4.473 4.640 -0.066 0.000 0.197 97 D C 1.827 178.138 176.300 0.019 0.000 0.987 97 D CA 1.227 55.268 54.000 0.069 0.000 0.829 97 D CB -0.362 40.479 40.800 0.068 0.000 0.961 97 D HN 0.536 nan 8.370 nan 0.000 0.460 98 I N 0.327 120.895 120.570 -0.003 0.000 2.179 98 I HA -0.228 3.902 4.170 -0.066 0.000 0.242 98 I C 2.447 178.474 176.117 -0.150 0.000 1.088 98 I CA 0.633 61.879 61.300 -0.089 0.000 1.357 98 I CB -0.165 37.751 38.000 -0.140 0.000 1.051 98 I HN -0.114 nan 8.210 nan 0.000 0.409 99 V N 0.714 120.551 119.914 -0.128 0.000 2.307 99 V HA -0.299 3.781 4.120 -0.066 0.000 0.245 99 V C 2.503 178.538 176.094 -0.098 0.000 1.045 99 V CA 2.177 64.384 62.300 -0.156 0.000 1.024 99 V CB -0.708 31.053 31.823 -0.102 0.000 0.651 99 V HN 0.518 nan 8.190 nan 0.000 0.449 100 E N 0.519 120.688 120.200 -0.052 0.000 2.070 100 E HA -0.295 4.015 4.350 -0.066 0.000 0.197 100 E C 2.055 178.658 176.600 0.006 0.000 1.004 100 E CA 1.938 58.342 56.400 0.006 0.000 0.805 100 E CB -0.193 29.568 29.700 0.102 0.000 0.744 100 E HN 0.636 nan 8.360 nan 0.000 0.451 101 N N 0.104 118.799 118.700 -0.010 0.000 2.188 101 N HA -0.177 4.523 4.740 -0.066 0.000 0.184 101 N C 1.958 177.446 175.510 -0.037 0.000 1.018 101 N CA 1.235 54.276 53.050 -0.015 0.000 0.858 101 N CB -0.230 38.245 38.487 -0.020 0.000 0.989 101 N HN 0.230 nan 8.380 nan 0.000 0.426 102 Q N 1.251 121.003 119.800 -0.081 0.000 2.119 102 Q HA -0.003 4.297 4.340 -0.066 0.000 0.201 102 Q C 1.936 177.924 176.000 -0.021 0.000 0.972 102 Q CA 0.967 56.703 55.803 -0.112 0.000 0.847 102 Q CB -0.140 28.445 28.738 -0.254 0.000 0.903 102 Q HN 0.049 nan 8.270 nan 0.000 0.433 103 V N 0.428 120.346 119.914 0.008 0.000 2.343 103 V HA -0.267 3.813 4.120 -0.066 0.000 0.247 103 V C 2.288 178.416 176.094 0.057 0.000 1.051 103 V CA 1.891 64.219 62.300 0.046 0.000 1.036 103 V CB -0.581 31.239 31.823 -0.005 0.000 0.654 103 V HN 0.479 nan 8.190 nan 0.000 0.451 104 M N 0.383 120.008 119.600 0.042 0.000 2.159 104 M HA -0.169 4.271 4.480 -0.066 0.000 0.263 104 M C 1.611 177.947 176.300 0.060 0.000 1.063 104 M CA 1.827 57.160 55.300 0.054 0.000 1.110 104 M CB -0.683 31.942 32.600 0.041 0.000 1.374 104 M HN 0.287 nan 8.290 nan 0.000 0.411 105 D N -0.078 120.345 120.400 0.039 0.000 2.097 105 D HA -0.145 4.455 4.640 -0.066 0.000 0.195 105 D C 1.633 177.985 176.300 0.085 0.000 0.989 105 D CA 1.611 55.635 54.000 0.040 0.000 0.827 105 D CB -0.540 40.261 40.800 0.001 0.000 0.966 105 D HN 0.581 nan 8.370 nan 0.000 0.456 106 N N -0.123 118.638 118.700 0.103 0.000 2.309 106 N HA -0.075 4.625 4.740 -0.066 0.000 0.182 106 N C 1.825 177.516 175.510 0.302 0.000 1.018 106 N CA 0.182 53.344 53.050 0.187 0.000 0.876 106 N CB 0.247 38.799 38.487 0.107 0.000 0.972 106 N HN 0.047 nan 8.380 nan 0.000 0.434 107 R N 0.582 121.211 120.500 0.215 0.000 2.062 107 R HA -0.035 4.265 4.340 -0.066 0.000 0.231 107 R C 1.834 178.243 176.300 0.180 0.000 1.136 107 R CA 1.162 57.390 56.100 0.212 0.000 0.948 107 R CB 0.035 30.429 30.300 0.158 0.000 0.845 107 R HN 0.121 nan 8.270 nan 0.000 0.430 108 M N 0.824 120.502 119.600 0.131 0.000 2.108 108 M HA -0.186 4.254 4.480 -0.066 0.000 0.261 108 M C 2.088 178.437 176.300 0.083 0.000 1.066 108 M CA 1.717 57.070 55.300 0.088 0.000 1.107 108 M CB -1.026 31.611 32.600 0.061 0.000 1.356 108 M HN 0.223 nan 8.290 nan 0.000 0.406 109 Q N -0.292 119.587 119.800 0.132 0.000 2.050 109 Q HA -0.179 4.122 4.340 -0.066 0.000 0.202 109 Q C 2.126 178.162 176.000 0.058 0.000 0.980 109 Q CA 1.238 57.143 55.803 0.170 0.000 0.840 109 Q CB -0.391 28.532 28.738 0.308 0.000 0.898 109 Q HN 0.324 nan 8.270 nan 0.000 0.424 110 L N 0.491 121.746 121.223 0.052 0.000 2.017 110 L HA -0.151 4.149 4.340 -0.066 0.000 0.208 110 L C 2.036 178.796 176.870 -0.182 0.000 1.073 110 L CA 1.488 56.187 54.840 -0.235 0.000 0.745 110 L CB -0.426 41.513 42.059 -0.201 0.000 0.894 110 L HN 0.284 nan 8.230 nan 0.000 0.432 111 I N -0.797 119.766 120.570 -0.012 0.000 2.226 111 I HA -0.328 3.802 4.170 -0.066 0.000 0.245 111 I C 2.421 178.482 176.117 -0.095 0.000 1.100 111 I CA 1.635 62.878 61.300 -0.096 0.000 1.374 111 I CB -0.216 37.788 38.000 0.007 0.000 1.057 111 I HN 0.394 nan 8.210 nan 0.000 0.413 112 M N -0.406 119.151 119.600 -0.072 0.000 2.117 112 M HA -0.250 4.190 4.480 -0.066 0.000 0.262 112 M C 2.282 178.538 176.300 -0.075 0.000 1.065 112 M CA 1.632 56.901 55.300 -0.051 0.000 1.114 112 M CB -0.471 32.115 32.600 -0.023 0.000 1.361 112 M HN 0.229 nan 8.290 nan 0.000 0.408 113 L N 0.122 121.232 121.223 -0.188 0.000 2.027 113 L HA -0.139 4.161 4.340 -0.066 0.000 0.206 113 L C 2.314 179.172 176.870 -0.019 0.000 1.074 113 L CA 1.870 56.585 54.840 -0.207 0.000 0.745 113 L CB -0.630 41.029 42.059 -0.667 0.000 0.898 113 L HN 0.293 nan 8.230 nan 0.000 0.433 114 C N -1.076 118.128 119.300 -0.159 0.000 2.432 114 C HA -0.082 4.338 4.460 -0.066 0.000 0.282 114 C C 2.095 176.810 174.990 -0.459 0.000 1.388 114 C CA 0.321 59.160 59.018 -0.299 0.000 1.777 114 C CB -1.400 26.080 27.740 -0.433 0.000 1.882 114 C HN 0.594 nan 8.230 nan 0.000 0.520 115 Y N 0.037 120.168 120.300 -0.282 0.000 2.458 115 Y HA 0.244 4.753 4.550 -0.067 0.000 0.256 115 Y C 0.981 176.814 175.900 -0.112 0.000 1.159 115 Y CA -0.103 57.864 58.100 -0.222 0.000 1.261 115 Y CB -0.352 37.965 38.460 -0.238 0.000 1.119 115 Y HN 0.201 nan 8.280 nan 0.000 0.524 116 N N 2.008 120.732 118.700 0.041 0.000 2.430 116 N HA 0.058 4.759 4.740 -0.066 0.000 0.265 116 N C -1.917 173.636 175.510 0.073 0.000 1.100 116 N CA -2.076 51.010 53.050 0.061 0.000 0.961 116 N CB 1.400 39.924 38.487 0.062 0.000 1.075 116 N HN -0.051 nan 8.380 nan 0.000 0.478 117 P HA -0.069 nan 4.420 nan 0.000 0.219 117 P C -0.103 177.246 177.300 0.080 0.000 1.146 117 P CA 1.154 64.285 63.100 0.052 0.000 0.808 117 P CB 0.374 32.098 31.700 0.040 0.000 0.779 118 D N -1.852 118.597 120.400 0.082 0.000 2.460 118 D HA 0.072 4.672 4.640 -0.066 0.000 0.229 118 D C 1.155 177.509 176.300 0.090 0.000 1.170 118 D CA -0.455 53.588 54.000 0.072 0.000 0.827 118 D CB -0.940 39.883 40.800 0.038 0.000 0.973 118 D HN -0.007 nan 8.370 nan 0.000 0.496 119 F N 1.939 121.876 119.950 -0.022 0.000 2.063 119 F HA -0.295 4.192 4.527 -0.066 0.000 0.298 119 F C 2.022 177.821 175.800 -0.002 0.000 1.105 119 F CA 1.694 59.678 58.000 -0.026 0.000 1.215 119 F CB 0.272 39.256 39.000 -0.026 0.000 0.972 119 F HN -0.088 nan 8.300 nan 0.000 0.483 120 E N 0.615 120.809 120.200 -0.010 0.000 2.097 120 E HA -0.232 4.079 4.350 -0.066 0.000 0.196 120 E C 2.235 178.748 176.600 -0.145 0.000 1.000 120 E CA 1.582 57.919 56.400 -0.105 0.000 0.804 120 E CB -0.371 29.364 29.700 0.058 0.000 0.740 120 E HN 0.526 nan 8.360 nan 0.000 0.454 121 K N 0.004 120.357 120.400 -0.079 0.000 2.103 121 K HA -0.056 4.224 4.320 -0.066 0.000 0.204 121 K C 2.156 178.707 176.600 -0.082 0.000 1.052 121 K CA 0.698 56.950 56.287 -0.059 0.000 0.945 121 K CB 0.136 32.624 32.500 -0.020 0.000 0.722 121 K HN 0.018 nan 8.250 nan 0.000 0.443 122 Q N 0.782 120.512 119.800 -0.116 0.000 2.137 122 Q HA -0.105 4.195 4.340 -0.066 0.000 0.198 122 Q C 1.870 177.798 176.000 -0.120 0.000 0.960 122 Q CA 0.907 56.654 55.803 -0.092 0.000 0.847 122 Q CB -0.073 28.629 28.738 -0.059 0.000 0.915 122 Q HN 0.257 nan 8.270 nan 0.000 0.448 123 K N 0.977 121.196 120.400 -0.301 0.000 2.049 123 K HA -0.223 4.058 4.320 -0.066 0.000 0.219 123 K C -0.857 175.734 176.600 -0.015 0.000 1.056 123 K CA 2.071 58.207 56.287 -0.252 0.000 0.946 123 K CB -0.836 31.332 32.500 -0.553 0.000 0.723 123 K HN 0.032 nan 8.250 nan 0.000 0.453 124 P HA -0.212 nan 4.420 nan 0.000 0.217 124 P C 0.804 178.120 177.300 0.028 0.000 1.162 124 P CA 1.685 64.781 63.100 -0.007 0.000 0.901 124 P CB -0.058 31.626 31.700 -0.026 0.000 0.793 125 E N -1.956 118.263 120.200 0.033 0.000 2.150 125 E HA -0.144 4.167 4.350 -0.066 0.000 0.193 125 E C 1.938 178.574 176.600 0.059 0.000 0.985 125 E CA 0.820 57.242 56.400 0.036 0.000 0.814 125 E CB -0.795 28.926 29.700 0.035 0.000 0.752 125 E HN 0.321 nan 8.360 nan 0.000 0.466 126 F N 1.387 121.315 119.950 -0.037 0.000 2.146 126 F HA -0.084 4.403 4.527 -0.067 0.000 0.298 126 F C 2.119 177.928 175.800 0.014 0.000 1.096 126 F CA 0.886 58.866 58.000 -0.033 0.000 1.275 126 F CB -0.089 38.856 39.000 -0.093 0.000 1.008 126 F HN -0.102 nan 8.300 nan 0.000 0.480 127 L N 0.287 121.588 121.223 0.130 0.000 2.191 127 L HA -0.220 4.080 4.340 -0.066 0.000 0.212 127 L C 2.178 179.038 176.870 -0.017 0.000 1.103 127 L CA 1.340 56.233 54.840 0.088 0.000 0.769 127 L CB -0.661 41.473 42.059 0.124 0.000 0.908 127 L HN 0.133 nan 8.230 nan 0.000 0.438 128 K N -0.471 119.909 120.400 -0.033 0.000 2.211 128 K HA -0.102 4.178 4.320 -0.066 0.000 0.203 128 K C 1.968 178.525 176.600 -0.072 0.000 1.050 128 K CA 1.684 57.950 56.287 -0.036 0.000 0.945 128 K CB -0.268 32.218 32.500 -0.023 0.000 0.732 128 K HN 0.415 nan 8.250 nan 0.000 0.451 129 T N -1.122 113.339 114.554 -0.156 0.000 3.081 129 T HA 0.107 4.417 4.350 -0.066 0.000 0.255 129 T C 1.830 176.411 174.700 -0.198 0.000 1.113 129 T CA 0.049 62.034 62.100 -0.191 0.000 1.082 129 T CB -0.263 68.442 68.868 -0.272 0.000 0.939 129 T HN 0.039 nan 8.240 nan 0.000 0.506 130 I N 2.009 122.471 120.570 -0.180 0.000 2.099 130 I HA -0.062 4.068 4.170 -0.066 0.000 0.239 130 I C -0.479 175.630 176.117 -0.013 0.000 1.066 130 I CA 1.232 62.486 61.300 -0.077 0.000 1.324 130 I CB -1.420 36.617 38.000 0.061 0.000 1.037 130 I HN 0.199 nan 8.210 nan 0.000 0.401 131 P HA -0.216 nan 4.420 nan 0.000 0.218 131 P C 1.373 178.712 177.300 0.065 0.000 1.154 131 P CA 1.517 64.709 63.100 0.154 0.000 0.872 131 P CB 0.047 31.832 31.700 0.142 0.000 0.790 132 E N -0.538 119.656 120.200 -0.010 0.000 2.106 132 E HA -0.133 4.177 4.350 -0.066 0.000 0.192 132 E C 1.810 178.339 176.600 -0.117 0.000 0.984 132 E CA 1.255 57.625 56.400 -0.050 0.000 0.806 132 E CB -0.527 29.140 29.700 -0.054 0.000 0.750 132 E HN 0.230 nan 8.360 nan 0.000 0.458 133 K N -0.347 119.970 120.400 -0.137 0.000 2.025 133 K HA -0.071 4.209 4.320 -0.066 0.000 0.207 133 K C 2.020 178.529 176.600 -0.152 0.000 1.049 133 K CA 1.317 57.503 56.287 -0.169 0.000 0.933 133 K CB -0.124 32.257 32.500 -0.199 0.000 0.714 133 K HN 0.122 nan 8.250 nan 0.000 0.438 134 M N 1.310 120.793 119.600 -0.196 0.000 2.117 134 M HA -0.155 4.285 4.480 -0.066 0.000 0.262 134 M C 2.164 178.021 176.300 -0.739 0.000 1.065 134 M CA 1.550 56.636 55.300 -0.357 0.000 1.114 134 M CB -0.819 31.604 32.600 -0.297 0.000 1.361 134 M HN 0.111 nan 8.290 nan 0.000 0.408 135 K N 0.836 120.784 120.400 -0.754 0.000 2.103 135 K HA -0.145 4.136 4.320 -0.066 0.000 0.207 135 K C 1.961 178.385 176.600 -0.293 0.000 1.048 135 K CA 1.154 57.086 56.287 -0.592 0.000 0.930 135 K CB -0.099 32.323 32.500 -0.130 0.000 0.716 135 K HN 0.300 nan 8.250 nan 0.000 0.444 136 L N -0.244 120.833 121.223 -0.244 0.000 2.056 136 L HA -0.182 4.118 4.340 -0.066 0.000 0.207 136 L C 2.288 179.043 176.870 -0.191 0.000 1.078 136 L CA 1.219 55.925 54.840 -0.222 0.000 0.749 136 L CB -0.586 41.285 42.059 -0.313 0.000 0.901 136 L HN 0.174 nan 8.230 nan 0.000 0.433 137 Y N -0.551 119.658 120.300 -0.152 0.000 2.200 137 Y HA -0.249 4.261 4.550 -0.066 0.000 0.290 137 Y C 3.119 179.032 175.900 0.021 0.000 1.137 137 Y CA 1.707 59.806 58.100 -0.003 0.000 1.163 137 Y CB -0.619 37.812 38.460 -0.050 0.000 0.988 137 Y HN 0.113 nan 8.280 nan 0.000 0.518 138 S N 0.094 115.791 115.700 -0.006 0.000 2.353 138 S HA -0.247 4.183 4.470 -0.066 0.000 0.222 138 S C 1.867 176.470 174.600 0.004 0.000 1.035 138 S CA 1.895 60.072 58.200 -0.037 0.000 1.025 138 S CB -0.300 62.806 63.200 -0.158 0.000 0.902 138 S HN 0.563 nan 8.310 nan 0.000 0.440 139 E N -0.624 119.580 120.200 0.007 0.000 2.150 139 E HA -0.097 4.213 4.350 -0.066 0.000 0.193 139 E C 1.735 178.366 176.600 0.052 0.000 0.985 139 E CA 1.101 57.517 56.400 0.026 0.000 0.814 139 E CB -0.242 29.473 29.700 0.024 0.000 0.752 139 E HN 0.667 nan 8.360 nan 0.000 0.466 140 F N 1.227 121.136 119.950 -0.068 0.000 2.113 140 F HA -0.148 4.338 4.527 -0.068 0.000 0.297 140 F C 2.055 177.800 175.800 -0.093 0.000 1.103 140 F CA 0.862 58.832 58.000 -0.049 0.000 1.248 140 F CB -0.163 38.828 39.000 -0.015 0.000 0.999 140 F HN -0.022 nan 8.300 nan 0.000 0.475 141 L N 0.384 121.509 121.223 -0.164 0.000 2.017 141 L HA 0.110 4.410 4.340 -0.066 0.000 0.208 141 L C 1.882 178.550 176.870 -0.336 0.000 1.073 141 L CA 1.800 56.353 54.840 -0.477 0.000 0.745 141 L CB -1.299 40.352 42.059 -0.680 0.000 0.894 141 L HN 0.502 nan 8.230 nan 0.000 0.432 142 G N -0.598 108.082 108.800 -0.200 0.000 2.591 142 G HA2 -0.432 3.488 3.960 -0.066 0.000 0.298 142 G HA3 -0.432 3.488 3.960 -0.066 0.000 0.298 142 G C 0.981 175.795 174.900 -0.144 0.000 1.195 142 G CA 0.578 45.594 45.100 -0.139 0.000 0.989 142 G HN 0.373 nan 8.290 nan 0.000 0.551 143 K N 1.043 121.362 120.400 -0.136 0.000 2.374 143 K HA 0.143 4.423 4.320 -0.066 0.000 0.196 143 K C 1.366 177.876 176.600 -0.150 0.000 1.023 143 K CA -0.184 56.031 56.287 -0.121 0.000 1.103 143 K CB 0.377 32.825 32.500 -0.088 0.000 0.848 143 K HN 0.371 nan 8.250 nan 0.000 0.528 144 R N 1.588 121.975 120.500 -0.189 0.000 2.734 144 R HA -0.006 4.294 4.340 -0.066 0.000 0.266 144 R C -1.516 174.634 176.300 -0.249 0.000 1.044 144 R CA -1.032 54.956 56.100 -0.188 0.000 1.128 144 R CB 0.143 30.319 30.300 -0.207 0.000 1.010 144 R HN -0.065 nan 8.270 nan 0.000 0.461 145 P HA -0.084 nan 4.420 nan 0.000 0.220 145 P C -0.620 176.201 177.300 -0.798 0.000 1.152 145 P CA 1.200 63.952 63.100 -0.580 0.000 0.812 145 P CB 0.290 31.635 31.700 -0.592 0.000 0.792 146 W N -3.010 118.309 121.300 0.031 0.000 3.031 146 W HA 0.404 5.035 4.660 -0.049 0.000 0.337 146 W C 0.785 177.280 176.519 -0.041 0.000 1.187 146 W CA -0.918 56.500 57.345 0.122 0.000 1.166 146 W CB 0.186 29.751 29.460 0.175 0.000 1.437 146 W HN -0.337 nan 8.180 nan 0.000 0.551 147 F N 1.153 121.297 119.950 0.323 0.000 2.216 147 F HA -0.143 4.342 4.527 -0.069 0.000 0.300 147 F C 2.161 178.025 175.800 0.107 0.000 1.085 147 F CA 2.191 60.273 58.000 0.137 0.000 1.326 147 F CB -0.453 38.626 39.000 0.131 0.000 1.027 147 F HN 0.497 nan 8.300 nan 0.000 0.497 148 A N -1.046 121.951 122.820 0.295 0.000 2.081 148 A HA 0.531 4.812 4.320 -0.066 0.000 0.214 148 A C 1.519 179.168 177.584 0.108 0.000 1.158 148 A CA 1.140 53.286 52.037 0.181 0.000 0.724 148 A CB -0.563 18.535 19.000 0.163 0.000 0.826 148 A HN 0.457 nan 8.150 nan 0.000 0.463 149 G N -0.995 107.886 108.800 0.135 0.000 2.480 149 G HA2 0.059 3.979 3.960 -0.066 0.000 0.109 149 G HA3 0.059 3.979 3.960 -0.066 0.000 0.109 149 G C -0.598 174.409 174.900 0.178 0.000 1.172 149 G CA 0.314 45.468 45.100 0.090 0.000 1.091 149 G HN -0.075 nan 8.290 nan 0.000 0.464 150 D N 1.549 122.045 120.400 0.161 0.000 2.347 150 D HA 0.123 4.723 4.640 -0.066 0.000 0.215 150 D C 0.856 177.342 176.300 0.310 0.000 0.976 150 D CA 1.172 55.295 54.000 0.205 0.000 0.884 150 D CB 0.098 40.973 40.800 0.124 0.000 0.915 150 D HN 0.597 nan 8.370 nan 0.000 0.526 151 K N -0.448 120.101 120.400 0.248 0.000 2.375 151 K HA 0.535 4.815 4.320 -0.066 0.000 0.249 151 K C -0.528 176.014 176.600 -0.098 0.000 0.942 151 K CA -0.943 55.402 56.287 0.097 0.000 0.806 151 K CB 2.586 35.133 32.500 0.078 0.000 1.227 151 K HN -0.349 nan 8.250 nan 0.000 0.430 152 V N 2.248 121.854 119.914 -0.513 0.000 2.585 152 V HA 0.091 4.172 4.120 -0.066 0.000 0.296 152 V C 0.428 176.442 176.094 -0.133 0.000 1.035 152 V CA 0.233 62.131 62.300 -0.669 0.000 1.084 152 V CB 0.394 31.652 31.823 -0.942 0.000 0.953 152 V HN 1.058 nan 8.190 nan 0.000 0.483 153 T N 1.329 115.895 114.554 0.019 0.000 2.888 153 T HA 0.453 4.763 4.350 -0.066 0.000 0.288 153 T C 0.613 175.443 174.700 0.216 0.000 1.063 153 T CA -0.182 61.994 62.100 0.127 0.000 1.010 153 T CB 1.208 70.135 68.868 0.099 0.000 1.214 153 T HN 0.590 nan 8.240 nan 0.000 0.533 154 Y N 0.950 121.333 120.300 0.139 0.000 2.403 154 Y HA 0.026 4.534 4.550 -0.071 0.000 0.291 154 Y C 2.005 178.065 175.900 0.267 0.000 1.143 154 Y CA 1.022 59.196 58.100 0.122 0.000 1.257 154 Y CB -1.497 36.940 38.460 -0.038 0.000 0.984 154 Y HN 0.404 nan 8.280 nan 0.000 0.550 155 V N -1.746 117.858 119.914 -0.516 0.000 2.809 155 V HA -0.173 3.907 4.120 -0.066 0.000 0.256 155 V C 1.715 177.817 176.094 0.014 0.000 1.080 155 V CA 1.823 63.913 62.300 -0.350 0.000 1.102 155 V CB -0.538 31.040 31.823 -0.408 0.000 0.705 155 V HN 0.348 nan 8.190 nan 0.000 0.475 156 D N 0.552 121.086 120.400 0.223 0.000 2.178 156 D HA -0.114 4.486 4.640 -0.066 0.000 0.201 156 D C 1.920 178.299 176.300 0.131 0.000 0.980 156 D CA 1.552 55.781 54.000 0.382 0.000 0.842 156 D CB -0.185 40.923 40.800 0.513 0.000 0.948 156 D HN 0.572 nan 8.370 nan 0.000 0.472 157 F N 1.043 121.029 119.950 0.061 0.000 2.186 157 F HA -0.046 4.440 4.527 -0.069 0.000 0.299 157 F C 2.451 178.237 175.800 -0.024 0.000 1.090 157 F CA 0.493 58.478 58.000 -0.025 0.000 1.307 157 F CB -0.519 38.529 39.000 0.079 0.000 1.019 157 F HN -0.104 nan 8.300 nan 0.000 0.489 158 L N -0.487 120.839 121.223 0.171 0.000 1.988 158 L HA -0.186 4.114 4.340 -0.066 0.000 0.207 158 L C 2.790 179.630 176.870 -0.050 0.000 1.071 158 L CA 1.283 56.161 54.840 0.063 0.000 0.744 158 L CB -1.199 40.876 42.059 0.027 0.000 0.893 158 L HN 0.120 nan 8.230 nan 0.000 0.433 159 A N -0.640 122.082 122.820 -0.164 0.000 1.908 159 A HA -0.308 3.972 4.320 -0.066 0.000 0.218 159 A C 2.210 179.711 177.584 -0.140 0.000 1.181 159 A CA 1.868 53.681 52.037 -0.373 0.000 0.627 159 A CB -1.024 17.464 19.000 -0.853 0.000 0.818 159 A HN 0.521 nan 8.150 nan 0.000 0.445 160 Y N 1.011 121.261 120.300 -0.085 0.000 2.097 160 Y HA -0.296 4.218 4.550 -0.059 0.000 0.282 160 Y C 2.091 177.937 175.900 -0.090 0.000 1.152 160 Y CA 2.380 60.382 58.100 -0.162 0.000 1.136 160 Y CB -0.600 37.231 38.460 -1.048 0.000 0.975 160 Y HN 0.439 nan 8.280 nan 0.000 0.498 161 D N 0.010 120.362 120.400 -0.079 0.000 2.106 161 D HA -0.240 4.360 4.640 -0.066 0.000 0.191 161 D C 2.056 178.309 176.300 -0.078 0.000 0.997 161 D CA 1.901 55.894 54.000 -0.012 0.000 0.834 161 D CB -0.476 40.432 40.800 0.181 0.000 0.956 161 D HN 0.421 nan 8.370 nan 0.000 0.448 162 I N -0.078 120.447 120.570 -0.074 0.000 2.315 162 I HA -0.107 4.023 4.170 -0.066 0.000 0.248 162 I C 2.127 178.232 176.117 -0.020 0.000 1.117 162 I CA 0.886 62.180 61.300 -0.010 0.000 1.404 162 I CB -0.159 37.809 38.000 -0.054 0.000 1.071 162 I HN 0.134 nan 8.210 nan 0.000 0.419 163 L N -0.211 120.890 121.223 -0.204 0.000 2.056 163 L HA -0.217 4.083 4.340 -0.066 0.000 0.207 163 L C 2.232 179.085 176.870 -0.028 0.000 1.078 163 L CA 1.806 56.556 54.840 -0.151 0.000 0.749 163 L CB -0.823 41.132 42.059 -0.174 0.000 0.901 163 L HN 0.261 nan 8.230 nan 0.000 0.433 164 D N -0.225 120.051 120.400 -0.206 0.000 2.104 164 D HA -0.232 4.368 4.640 -0.066 0.000 0.194 164 D C 2.262 178.603 176.300 0.068 0.000 0.994 164 D CA 1.462 55.375 54.000 -0.145 0.000 0.830 164 D CB 0.069 40.605 40.800 -0.439 0.000 0.959 164 D HN 0.269 nan 8.370 nan 0.000 0.452 165 Q N -1.245 118.595 119.800 0.066 0.000 2.096 165 Q HA -0.211 4.089 4.340 -0.066 0.000 0.204 165 Q C 2.175 178.297 176.000 0.203 0.000 0.982 165 Q CA 1.339 57.225 55.803 0.139 0.000 0.850 165 Q CB -0.318 28.474 28.738 0.090 0.000 0.901 165 Q HN 0.493 nan 8.270 nan 0.000 0.422 166 Y N -0.234 120.135 120.300 0.114 0.000 2.224 166 Y HA -0.231 4.278 4.550 -0.067 0.000 0.289 166 Y C 2.395 178.418 175.900 0.204 0.000 1.146 166 Y CA 1.556 59.746 58.100 0.149 0.000 1.182 166 Y CB -0.271 38.238 38.460 0.082 0.000 0.983 166 Y HN 0.328 nan 8.280 nan 0.000 0.524 167 H N -0.197 119.021 119.070 0.247 0.000 2.457 167 H HA -0.099 4.417 4.556 -0.066 0.000 0.294 167 H C 1.978 177.412 175.328 0.177 0.000 1.064 167 H CA 1.546 57.703 56.048 0.181 0.000 1.330 167 H CB -0.007 29.830 29.762 0.124 0.000 1.395 167 H HN 0.346 nan 8.280 nan 0.000 0.541 168 I N -0.287 120.368 120.570 0.141 0.000 2.286 168 I HA -0.232 3.898 4.170 -0.066 0.000 0.245 168 I C 2.343 178.605 176.117 0.243 0.000 1.104 168 I CA 0.726 62.131 61.300 0.176 0.000 1.397 168 I CB -0.455 37.712 38.000 0.278 0.000 1.072 168 I HN 0.119 nan 8.210 nan 0.000 0.417 169 F N 1.689 121.674 119.950 0.057 0.000 2.134 169 F HA -0.156 4.331 4.527 -0.067 0.000 0.299 169 F C 1.263 176.986 175.800 -0.129 0.000 1.097 169 F CA 1.286 59.126 58.000 -0.268 0.000 1.264 169 F CB 0.338 38.960 39.000 -0.630 0.000 1.001 169 F HN -0.047 nan 8.300 nan 0.000 0.479 170 E N -0.120 120.114 120.200 0.055 0.000 2.621 170 E HA 0.262 4.572 4.350 -0.066 0.000 0.263 170 E C -2.136 174.438 176.600 -0.042 0.000 1.033 170 E CA -2.916 53.492 56.400 0.013 0.000 0.778 170 E CB 0.854 30.661 29.700 0.179 0.000 1.426 170 E HN -0.079 nan 8.360 nan 0.000 0.394 171 P HA -0.177 nan 4.420 nan 0.000 0.218 171 P C 0.587 177.850 177.300 -0.063 0.000 1.146 171 P CA 1.003 63.919 63.100 -0.306 0.000 0.813 171 P CB 0.403 31.985 31.700 -0.196 0.000 0.778 172 K N -0.731 119.690 120.400 0.035 0.000 2.404 172 K HA 0.064 4.345 4.320 -0.066 0.000 0.194 172 K C 1.929 178.621 176.600 0.153 0.000 1.023 172 K CA 0.397 56.742 56.287 0.098 0.000 1.094 172 K CB -1.304 31.230 32.500 0.056 0.000 0.841 172 K HN 0.319 nan 8.250 nan 0.000 0.523 173 C N -0.191 119.227 119.300 0.197 0.000 2.409 173 C HA 0.010 4.430 4.460 -0.066 0.000 0.284 173 C C 1.647 176.827 174.990 0.317 0.000 1.354 173 C CA 0.153 59.321 59.018 0.250 0.000 1.787 173 C CB -0.934 26.964 27.740 0.264 0.000 1.900 173 C HN 0.141 nan 8.230 nan 0.000 0.520 174 L N 1.142 122.561 121.223 0.327 0.000 2.607 174 L HA 0.233 4.533 4.340 -0.066 0.000 0.228 174 L C 1.744 178.722 176.870 0.180 0.000 1.123 174 L CA 0.920 55.941 54.840 0.301 0.000 0.890 174 L CB -0.699 41.483 42.059 0.204 0.000 1.103 174 L HN 0.247 nan 8.230 nan 0.000 0.468 175 D N 0.655 121.122 120.400 0.111 0.000 2.123 175 D HA -0.132 4.468 4.640 -0.066 0.000 0.196 175 D C 1.999 178.238 176.300 -0.101 0.000 0.992 175 D CA 1.525 55.535 54.000 0.017 0.000 0.833 175 D CB 0.178 40.989 40.800 0.018 0.000 0.954 175 D HN 0.289 nan 8.370 nan 0.000 0.455 176 A N -0.476 122.171 122.820 -0.288 0.000 2.238 176 A HA 0.073 4.353 4.320 -0.066 0.000 0.208 176 A C -0.004 177.069 177.584 -0.852 0.000 1.177 176 A CA 0.060 51.728 52.037 -0.616 0.000 0.804 176 A CB -0.421 18.113 19.000 -0.776 0.000 0.823 176 A HN 0.087 nan 8.150 nan 0.000 0.482 177 F N -0.784 119.186 119.950 0.032 0.000 2.622 177 F HA 0.322 4.809 4.527 -0.066 0.000 0.338 177 F C -1.909 173.905 175.800 0.025 0.000 1.334 177 F CA -2.491 55.526 58.000 0.028 0.000 1.179 177 F CB 1.026 40.050 39.000 0.040 0.000 1.471 177 F HN -0.023 nan 8.300 nan 0.000 0.576 178 P HA -0.249 nan 4.420 nan 0.000 0.217 178 P C 1.479 178.824 177.300 0.076 0.000 1.151 178 P CA 1.699 64.840 63.100 0.068 0.000 0.849 178 P CB 0.162 31.878 31.700 0.027 0.000 0.787 179 N N 0.301 119.049 118.700 0.080 0.000 2.289 179 N HA -0.148 4.552 4.740 -0.066 0.000 0.184 179 N C 1.674 177.231 175.510 0.077 0.000 1.016 179 N CA 1.338 54.413 53.050 0.043 0.000 0.872 179 N CB -1.405 37.080 38.487 -0.004 0.000 0.973 179 N HN 0.243 nan 8.380 nan 0.000 0.433 180 L N -0.095 121.204 121.223 0.128 0.000 2.068 180 L HA 0.069 4.370 4.340 -0.066 0.000 0.204 180 L C 2.645 179.633 176.870 0.196 0.000 1.076 180 L CA 0.812 55.751 54.840 0.165 0.000 0.753 180 L CB -0.389 41.754 42.059 0.140 0.000 0.910 180 L HN 0.102 nan 8.230 nan 0.000 0.439 181 K N 0.174 120.651 120.400 0.129 0.000 2.063 181 K HA -0.197 4.083 4.320 -0.066 0.000 0.208 181 K C 1.704 178.352 176.600 0.081 0.000 1.048 181 K CA 1.623 57.953 56.287 0.072 0.000 0.928 181 K CB -0.072 32.455 32.500 0.046 0.000 0.713 181 K HN 0.267 nan 8.250 nan 0.000 0.442 182 D N 0.221 120.668 120.400 0.077 0.000 2.104 182 D HA -0.185 4.415 4.640 -0.066 0.000 0.194 182 D C 1.627 177.957 176.300 0.049 0.000 0.994 182 D CA 0.950 54.974 54.000 0.040 0.000 0.830 182 D CB -0.335 40.467 40.800 0.003 0.000 0.959 182 D HN 0.119 nan 8.370 nan 0.000 0.452 183 F N 1.519 121.444 119.950 -0.042 0.000 2.126 183 F HA -0.145 4.343 4.527 -0.065 0.000 0.299 183 F C 2.132 178.019 175.800 0.145 0.000 1.096 183 F CA 1.131 59.122 58.000 -0.015 0.000 1.255 183 F CB -0.362 38.660 39.000 0.036 0.000 0.997 183 F HN -0.108 nan 8.300 nan 0.000 0.479 184 L N -0.003 121.306 121.223 0.143 0.000 2.012 184 L HA -0.226 4.074 4.340 -0.066 0.000 0.210 184 L C 2.806 179.745 176.870 0.115 0.000 1.073 184 L CA 1.371 56.310 54.840 0.165 0.000 0.748 184 L CB -1.370 40.790 42.059 0.168 0.000 0.891 184 L HN 0.276 nan 8.230 nan 0.000 0.431 185 A N -0.176 122.674 122.820 0.051 0.000 1.969 185 A HA -0.204 4.076 4.320 -0.066 0.000 0.218 185 A C 2.422 179.996 177.584 -0.016 0.000 1.169 185 A CA 1.457 53.510 52.037 0.027 0.000 0.635 185 A CB -0.477 18.532 19.000 0.015 0.000 0.810 185 A HN 0.330 nan 8.150 nan 0.000 0.445 186 R N -1.640 118.817 120.500 -0.071 0.000 2.066 186 R HA -0.106 4.194 4.340 -0.066 0.000 0.232 186 R C 1.956 178.248 176.300 -0.013 0.000 1.131 186 R CA 1.718 57.759 56.100 -0.099 0.000 0.955 186 R CB -0.473 29.651 30.300 -0.292 0.000 0.851 186 R HN 0.463 nan 8.270 nan 0.000 0.432 187 F N 1.824 121.639 119.950 -0.225 0.000 2.095 187 F HA -0.173 4.317 4.527 -0.061 0.000 0.298 187 F C 1.838 177.456 175.800 -0.304 0.000 1.104 187 F CA 1.900 59.729 58.000 -0.285 0.000 1.232 187 F CB -0.034 38.599 39.000 -0.611 0.000 0.987 187 F HN 0.113 nan 8.300 nan 0.000 0.475 188 E N -0.513 119.610 120.200 -0.128 0.000 2.268 188 E HA -0.113 4.197 4.350 -0.066 0.000 0.195 188 E C 2.294 178.814 176.600 -0.133 0.000 0.995 188 E CA 0.674 57.008 56.400 -0.110 0.000 0.836 188 E CB -0.449 29.287 29.700 0.060 0.000 0.763 188 E HN 0.581 nan 8.360 nan 0.000 0.491 189 G N 0.675 109.405 108.800 -0.117 0.000 2.623 189 G HA2 -0.021 3.899 3.960 -0.066 0.000 0.214 189 G HA3 -0.021 3.899 3.960 -0.066 0.000 0.214 189 G C 0.672 175.520 174.900 -0.088 0.000 1.138 189 G CA -0.280 44.776 45.100 -0.073 0.000 0.794 189 G HN 0.038 nan 8.290 nan 0.000 0.535 190 L N 1.261 122.381 121.223 -0.171 0.000 2.559 190 L HA 0.023 4.323 4.340 -0.066 0.000 0.274 190 L C 2.026 178.843 176.870 -0.089 0.000 1.205 190 L CA -0.444 54.319 54.840 -0.128 0.000 0.907 190 L CB 0.694 42.589 42.059 -0.274 0.000 1.153 190 L HN 0.083 nan 8.230 nan 0.000 0.490 191 K N 3.427 123.801 120.400 -0.044 0.000 2.015 191 K HA -0.211 4.069 4.320 -0.066 0.000 0.216 191 K C 1.662 178.240 176.600 -0.037 0.000 1.052 191 K CA 1.774 58.037 56.287 -0.041 0.000 0.937 191 K CB 0.125 32.600 32.500 -0.040 0.000 0.719 191 K HN 0.528 nan 8.250 nan 0.000 0.446 192 K N 0.622 120.998 120.400 -0.039 0.000 2.209 192 K HA -0.100 4.180 4.320 -0.066 0.000 0.204 192 K C 2.156 178.768 176.600 0.020 0.000 1.048 192 K CA 0.741 57.016 56.287 -0.019 0.000 0.940 192 K CB -0.214 32.254 32.500 -0.053 0.000 0.729 192 K HN 0.283 nan 8.250 nan 0.000 0.451 193 I N 0.608 121.161 120.570 -0.027 0.000 2.202 193 I HA -0.190 3.940 4.170 -0.066 0.000 0.242 193 I C 2.549 178.657 176.117 -0.016 0.000 1.091 193 I CA 1.068 62.341 61.300 -0.046 0.000 1.368 193 I CB -1.363 36.440 38.000 -0.329 0.000 1.058 193 I HN 0.113 nan 8.210 nan 0.000 0.410 194 S N 0.942 116.605 115.700 -0.061 0.000 2.370 194 S HA -0.157 4.274 4.470 -0.066 0.000 0.226 194 S C 2.239 176.814 174.600 -0.040 0.000 1.033 194 S CA 1.585 59.749 58.200 -0.060 0.000 1.011 194 S CB -0.168 63.001 63.200 -0.053 0.000 0.852 194 S HN 0.469 nan 8.310 nan 0.000 0.457 195 A N 0.115 122.935 122.820 -0.000 0.000 1.902 195 A HA -0.046 4.234 4.320 -0.066 0.000 0.217 195 A C 2.061 179.683 177.584 0.064 0.000 1.181 195 A CA 1.682 53.732 52.037 0.023 0.000 0.623 195 A CB -1.198 17.822 19.000 0.033 0.000 0.818 195 A HN 0.756 nan 8.150 nan 0.000 0.443 196 Y N 0.235 120.506 120.300 -0.048 0.000 2.181 196 Y HA -0.135 4.385 4.550 -0.049 0.000 0.288 196 Y C 2.191 178.027 175.900 -0.107 0.000 1.146 196 Y CA 1.863 59.955 58.100 -0.013 0.000 1.164 196 Y CB -0.417 38.066 38.460 0.039 0.000 0.982 196 Y HN 0.287 nan 8.280 nan 0.000 0.515 197 M N -0.235 119.139 119.600 -0.377 0.000 2.374 197 M HA -0.180 4.260 4.480 -0.066 0.000 0.264 197 M C 1.562 177.532 176.300 -0.551 0.000 1.067 197 M CA 1.620 56.370 55.300 -0.918 0.000 1.103 197 M CB -0.113 32.071 32.600 -0.693 0.000 1.402 197 M HN 0.103 nan 8.290 nan 0.000 0.444 198 K N -0.172 120.080 120.400 -0.248 0.000 2.393 198 K HA 0.074 4.354 4.320 -0.066 0.000 0.193 198 K C 0.890 177.455 176.600 -0.059 0.000 1.026 198 K CA 0.018 56.234 56.287 -0.118 0.000 1.064 198 K CB 0.272 32.735 32.500 -0.063 0.000 0.833 198 K HN 0.301 nan 8.250 nan 0.000 0.521 199 S N 0.055 115.718 115.700 -0.061 0.000 2.655 199 S HA 0.042 4.472 4.470 -0.066 0.000 0.265 199 S C 1.327 175.948 174.600 0.035 0.000 1.240 199 S CA -0.267 57.941 58.200 0.015 0.000 0.986 199 S CB 1.504 64.757 63.200 0.087 0.000 0.985 199 S HN 0.162 nan 8.310 nan 0.000 0.562 200 S N 0.359 116.093 115.700 0.056 0.000 2.481 200 S HA 0.000 4.430 4.470 -0.066 0.000 0.231 200 S C 1.532 176.181 174.600 0.082 0.000 0.996 200 S CA 0.050 58.285 58.200 0.058 0.000 0.942 200 S CB -0.481 62.746 63.200 0.045 0.000 0.768 200 S HN 0.753 nan 8.310 nan 0.000 0.520 201 R N -0.604 119.969 120.500 0.122 0.000 2.200 201 R HA 0.170 4.470 4.340 -0.066 0.000 0.208 201 R C 0.117 176.514 176.300 0.162 0.000 1.033 201 R CA 0.151 56.370 56.100 0.199 0.000 1.000 201 R CB -0.268 30.260 30.300 0.379 0.000 0.906 201 R HN 0.498 nan 8.270 nan 0.000 0.462 202 Y N 1.838 122.019 120.300 -0.198 0.000 2.620 202 Y HA 0.075 4.584 4.550 -0.068 0.000 0.330 202 Y C -0.248 175.606 175.900 -0.078 0.000 1.186 202 Y CA 0.169 58.058 58.100 -0.353 0.000 1.467 202 Y CB 0.381 38.563 38.460 -0.462 0.000 1.262 202 Y HN -0.044 nan 8.280 nan 0.000 0.550 203 L N 6.846 127.813 121.223 -0.427 0.000 2.471 203 L HA 0.241 4.541 4.340 -0.066 0.000 0.263 203 L C 0.281 176.810 176.870 -0.569 0.000 0.985 203 L CA 0.075 54.712 54.840 -0.338 0.000 0.868 203 L CB 1.082 43.094 42.059 -0.078 0.000 1.203 203 L HN 0.864 nan 8.230 nan 0.000 0.429 204 S N 0.895 116.196 115.700 -0.666 0.000 2.483 204 S HA 0.179 4.610 4.470 -0.066 0.000 0.221 204 S C 0.555 174.934 174.600 -0.370 0.000 1.030 204 S CA 0.590 58.431 58.200 -0.598 0.000 0.925 204 S CB 0.187 63.106 63.200 -0.467 0.000 0.795 204 S HN 0.669 nan 8.310 nan 0.000 0.511 205 T N -0.338 114.047 114.554 -0.281 0.000 2.889 205 T HA 0.633 4.943 4.350 -0.066 0.000 0.315 205 T C -3.539 171.043 174.700 -0.197 0.000 1.291 205 T CA -1.654 60.292 62.100 -0.255 0.000 1.028 205 T CB 1.405 70.123 68.868 -0.250 0.000 1.235 205 T HN -0.011 nan 8.240 nan 0.000 0.491 206 P HA 0.433 nan 4.420 nan 0.000 0.274 206 P C 0.484 177.619 177.300 -0.274 0.000 1.231 206 P CA -0.605 62.344 63.100 -0.251 0.000 0.790 206 P CB 1.008 32.593 31.700 -0.193 0.000 0.951 207 I N -0.236 120.084 120.570 -0.417 0.000 2.585 207 I HA -0.034 4.096 4.170 -0.066 0.000 0.254 207 I C 0.772 176.579 176.117 -0.517 0.000 1.129 207 I CA 0.987 61.955 61.300 -0.554 0.000 1.455 207 I CB -0.145 37.357 38.000 -0.829 0.000 1.111 207 I HN 0.161 nan 8.210 nan 0.000 0.433 208 F N 0.163 120.053 119.950 -0.100 0.000 2.518 208 F HA 0.354 4.842 4.527 -0.065 0.000 0.338 208 F C 1.011 176.739 175.800 -0.121 0.000 1.065 208 F CA -1.415 56.554 58.000 -0.052 0.000 1.012 208 F CB 0.603 39.549 39.000 -0.089 0.000 1.297 208 F HN -0.199 nan 8.300 nan 0.000 0.489 209 S N -0.066 115.717 115.700 0.138 0.000 2.645 209 S HA 0.247 4.678 4.470 -0.066 0.000 0.266 209 S C 0.877 175.366 174.600 -0.185 0.000 1.258 209 S CA -0.574 57.566 58.200 -0.100 0.000 0.990 209 S CB 0.844 63.933 63.200 -0.184 0.000 0.967 209 S HN 0.619 nan 8.310 nan 0.000 0.556 210 K N 0.076 120.310 120.400 -0.277 0.000 2.160 210 K HA -0.079 4.201 4.320 -0.066 0.000 0.206 210 K C 1.753 178.126 176.600 -0.380 0.000 1.047 210 K CA 1.513 57.631 56.287 -0.282 0.000 0.930 210 K CB -0.703 31.652 32.500 -0.242 0.000 0.720 210 K HN 0.502 nan 8.250 nan 0.000 0.450 211 L N 0.674 121.568 121.223 -0.547 0.000 2.201 211 L HA -0.081 4.219 4.340 -0.066 0.000 0.212 211 L C 1.099 177.727 176.870 -0.403 0.000 1.105 211 L CA 0.442 55.038 54.840 -0.406 0.000 0.775 211 L CB -0.514 41.424 42.059 -0.201 0.000 0.913 211 L HN 0.095 nan 8.230 nan 0.000 0.440 212 A N -0.620 121.801 122.820 -0.665 0.000 2.386 212 A HA 0.090 4.370 4.320 -0.066 0.000 0.246 212 A C 0.986 178.230 177.584 -0.567 0.000 1.089 212 A CA -0.201 51.214 52.037 -1.037 0.000 0.790 212 A CB 0.272 18.629 19.000 -1.072 0.000 1.042 212 A HN 0.238 nan 8.150 nan 0.000 0.497 213 Q N -1.283 118.154 119.800 -0.604 0.000 2.408 213 Q HA 0.070 4.370 4.340 -0.066 0.000 0.205 213 Q C -0.614 175.050 176.000 -0.560 0.000 0.919 213 Q CA 0.468 55.947 55.803 -0.540 0.000 0.932 213 Q CB 0.378 28.724 28.738 -0.653 0.000 1.058 213 Q HN 0.705 nan 8.270 nan 0.000 0.517 214 W N -0.332 120.587 121.300 -0.635 0.000 3.256 214 W HA 0.346 4.965 4.660 -0.067 0.000 0.324 214 W C -0.151 176.313 176.519 -0.092 0.000 1.196 214 W CA -0.504 56.614 57.345 -0.379 0.000 1.206 214 W CB 1.279 30.532 29.460 -0.346 0.000 1.385 214 W HN -0.117 nan 8.180 nan 0.000 0.522 215 S N 3.341 118.448 115.700 -0.988 0.000 3.550 215 S HA -0.284 4.146 4.470 -0.066 0.000 0.372 215 S C 0.461 174.818 174.600 -0.404 0.000 0.966 215 S CA 1.565 59.203 58.200 -0.935 0.000 1.229 215 S CB -1.593 60.706 63.200 -1.502 0.000 0.917 215 S HN 0.715 nan 8.310 nan 0.000 0.496 216 N N 0.257 118.776 118.700 -0.302 0.000 2.203 216 N HA 0.161 4.861 4.740 -0.066 0.000 0.207 216 N C 0.040 175.449 175.510 -0.167 0.000 1.130 216 N CA -0.264 52.666 53.050 -0.200 0.000 0.861 216 N CB 0.330 38.689 38.487 -0.214 0.000 1.005 216 N HN 0.784 nan 8.380 nan 0.000 0.507 217 K N 0.000 120.289 120.400 -0.185 0.000 2.780 217 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 217 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 217 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543