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 1cuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGRLRGIII EKQPPLVLIE VGGVGYEVHM PMTCFYELPE AGQEAIVFTH DATA SEQUENCE FVVREDAQLL YGFNNKQERT LFKELIKTNG VGPKLALAIL SGMSAQQFVN DATA SEQUENCE AVEREEVGAL VKLPGIGKKT AERLIVEMKD RFKGLHGDLF TPXXXXXXXX DATA SEQUENCE XXXXXTDDAE QEAVARLVAL GYKPQEASRM VSKIARPDAS SETLIREALR DATA SEQUENCE AAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 1 M CB 0.000 32.457 32.600 -0.239 0.000 1.302 2 I N 1.628 122.083 120.570 -0.192 0.000 2.322 2 I HA 0.234 4.402 4.170 -0.004 0.000 0.292 2 I C 1.227 177.320 176.117 -0.040 0.000 1.060 2 I CA 0.168 61.382 61.300 -0.143 0.000 1.309 2 I CB 1.120 38.987 38.000 -0.221 0.000 1.415 2 I HN 0.441 nan 8.210 nan 0.000 0.492 3 G N 6.329 115.120 108.800 -0.016 0.000 2.850 3 G HA2 0.175 4.133 3.960 -0.004 0.000 0.211 3 G HA3 0.175 4.133 3.960 -0.004 0.000 0.211 3 G C 0.557 175.460 174.900 0.004 0.000 1.124 3 G CA -0.042 45.099 45.100 0.068 0.000 0.769 3 G HN 0.518 nan 8.290 nan 0.000 0.535 4 R N -0.802 119.620 120.500 -0.131 0.000 2.629 4 R HA 0.535 4.873 4.340 -0.004 0.000 0.266 4 R C -2.273 173.861 176.300 -0.277 0.000 1.051 4 R CA -0.651 55.273 56.100 -0.293 0.000 0.895 4 R CB 1.534 31.573 30.300 -0.434 0.000 1.246 4 R HN 0.023 nan 8.270 nan 0.000 0.459 5 L N 2.556 123.600 121.223 -0.299 0.000 2.381 5 L HA 0.587 4.925 4.340 -0.004 0.000 0.268 5 L C -0.750 175.994 176.870 -0.209 0.000 0.997 5 L CA -0.478 54.210 54.840 -0.253 0.000 0.818 5 L CB 1.785 43.691 42.059 -0.255 0.000 1.310 5 L HN 0.610 nan 8.230 nan 0.000 0.416 6 R N 1.614 122.022 120.500 -0.153 0.000 2.473 6 R HA 0.739 5.076 4.340 -0.004 0.000 0.303 6 R C -0.644 175.614 176.300 -0.070 0.000 1.002 6 R CA -0.213 55.820 56.100 -0.112 0.000 0.884 6 R CB 1.370 31.610 30.300 -0.100 0.000 1.173 6 R HN 0.855 nan 8.270 nan 0.000 0.464 7 G N 3.274 112.040 108.800 -0.057 0.000 2.490 7 G HA2 0.283 4.240 3.960 -0.004 0.000 0.308 7 G HA3 0.283 4.240 3.960 -0.004 0.000 0.308 7 G C -1.581 173.301 174.900 -0.031 0.000 1.286 7 G CA -0.679 44.404 45.100 -0.030 0.000 0.825 7 G HN 0.296 nan 8.290 nan 0.000 0.479 8 I N 1.512 122.070 120.570 -0.020 0.000 2.353 8 I HA 0.320 4.488 4.170 -0.004 0.000 0.293 8 I C 0.182 176.282 176.117 -0.030 0.000 0.992 8 I CA -0.904 60.381 61.300 -0.025 0.000 1.268 8 I CB 1.328 39.316 38.000 -0.019 0.000 1.387 8 I HN 0.216 nan 8.210 nan 0.000 0.478 9 I N 6.884 127.428 120.570 -0.042 0.000 2.581 9 I HA -0.014 4.154 4.170 -0.004 0.000 0.285 9 I C 1.349 177.445 176.117 -0.035 0.000 1.129 9 I CA 0.268 61.538 61.300 -0.051 0.000 1.397 9 I CB 0.700 38.656 38.000 -0.073 0.000 1.399 9 I HN 0.419 nan 8.210 nan 0.000 0.537 10 I N 4.903 125.456 120.570 -0.029 0.000 2.628 10 I HA 0.115 4.283 4.170 -0.004 0.000 0.255 10 I C 0.742 176.849 176.117 -0.015 0.000 1.119 10 I CA 0.914 62.201 61.300 -0.021 0.000 1.448 10 I CB -0.103 37.885 38.000 -0.020 0.000 1.133 10 I HN 0.575 nan 8.210 nan 0.000 0.438 11 E N -0.204 119.988 120.200 -0.014 0.000 2.390 11 E HA 0.393 4.741 4.350 -0.004 0.000 0.280 11 E C -1.039 175.574 176.600 0.021 0.000 0.992 11 E CA -0.626 55.776 56.400 0.003 0.000 0.790 11 E CB 2.629 32.331 29.700 0.004 0.000 1.248 11 E HN -0.032 nan 8.360 nan 0.000 0.447 12 K N 1.762 122.200 120.400 0.063 0.000 2.376 12 K HA 0.384 4.702 4.320 -0.004 0.000 0.257 12 K C -0.913 175.793 176.600 0.177 0.000 0.939 12 K CA -0.569 55.824 56.287 0.176 0.000 0.809 12 K CB 2.017 34.646 32.500 0.215 0.000 1.121 12 K HN 0.267 nan 8.250 nan 0.000 0.425 13 Q N 3.307 123.215 119.800 0.180 0.000 3.662 13 Q HA 0.193 4.531 4.340 -0.004 0.000 0.237 13 Q C -2.638 173.301 176.000 -0.103 0.000 0.895 13 Q CA -1.923 53.895 55.803 0.026 0.000 0.767 13 Q CB 1.197 29.936 28.738 0.002 0.000 1.469 13 Q HN 0.322 nan 8.270 nan 0.000 0.424 14 P HA -0.055 nan 4.420 nan 0.000 0.261 14 P C -2.219 174.842 177.300 -0.399 0.000 1.165 14 P CA -0.386 62.207 63.100 -0.846 0.000 0.759 14 P CB 0.170 31.256 31.700 -1.024 0.000 0.772 15 P HA 0.141 nan 4.420 nan 0.000 0.258 15 P C -0.099 177.132 177.300 -0.115 0.000 1.416 15 P CA 0.210 63.059 63.100 -0.417 0.000 0.927 15 P CB 0.438 32.036 31.700 -0.169 0.000 1.444 16 L N 0.888 122.052 121.223 -0.098 0.000 2.334 16 L HA 0.488 4.826 4.340 -0.004 0.000 0.277 16 L C -0.460 176.492 176.870 0.136 0.000 1.075 16 L CA -0.505 54.276 54.840 -0.098 0.000 0.804 16 L CB 1.973 43.917 42.059 -0.192 0.000 1.174 16 L HN -0.227 nan 8.230 nan 0.000 0.438 17 V N 6.320 126.252 119.914 0.030 0.000 2.709 17 V HA 0.441 4.559 4.120 -0.004 0.000 0.308 17 V C -1.120 174.940 176.094 -0.057 0.000 1.062 17 V CA -0.768 61.532 62.300 -0.001 0.000 0.901 17 V CB 2.358 34.098 31.823 -0.138 0.000 1.003 17 V HN 0.652 nan 8.190 nan 0.000 0.425 18 L N 7.831 129.030 121.223 -0.040 0.000 2.280 18 L HA 0.655 4.992 4.340 -0.004 0.000 0.287 18 L C -0.643 176.213 176.870 -0.024 0.000 1.023 18 L CA 0.131 54.952 54.840 -0.031 0.000 0.819 18 L CB 1.120 43.161 42.059 -0.029 0.000 1.212 18 L HN 0.586 nan 8.230 nan 0.000 0.420 19 I N 4.426 124.999 120.570 0.006 0.000 2.362 19 I HA 0.335 4.503 4.170 -0.004 0.000 0.289 19 I C -0.063 176.091 176.117 0.062 0.000 0.994 19 I CA -0.597 60.712 61.300 0.016 0.000 1.158 19 I CB 1.663 39.664 38.000 0.001 0.000 1.315 19 I HN 0.602 nan 8.210 nan 0.000 0.451 20 E N 5.914 126.130 120.200 0.027 0.000 2.194 20 E HA 0.376 4.724 4.350 -0.004 0.000 0.284 20 E C -1.308 175.320 176.600 0.047 0.000 1.035 20 E CA -0.415 56.002 56.400 0.028 0.000 0.836 20 E CB 1.304 31.002 29.700 -0.003 0.000 1.070 20 E HN 0.363 nan 8.360 nan 0.000 0.401 21 V N 4.216 124.185 119.914 0.091 0.000 2.357 21 V HA 0.337 4.455 4.120 -0.004 0.000 0.281 21 V C 0.675 176.810 176.094 0.068 0.000 1.015 21 V CA -0.120 62.237 62.300 0.094 0.000 0.827 21 V CB 1.158 33.086 31.823 0.175 0.000 1.018 21 V HN 0.984 nan 8.190 nan 0.000 0.432 22 G N 3.550 112.367 108.800 0.029 0.000 2.305 22 G HA2 0.046 4.004 3.960 -0.004 0.000 0.287 22 G HA3 0.046 4.004 3.960 -0.004 0.000 0.287 22 G C 1.199 176.101 174.900 0.003 0.000 1.036 22 G CA 0.878 45.987 45.100 0.015 0.000 0.887 22 G HN 2.208 nan 8.290 nan 0.000 0.505 23 G N -3.264 105.532 108.800 -0.008 0.000 2.217 23 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.246 23 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.246 23 G C 0.415 175.281 174.900 -0.057 0.000 0.990 23 G CA 0.400 45.483 45.100 -0.027 0.000 0.627 23 G HN 1.663 nan 8.290 nan 0.000 0.522 24 V N 1.753 121.627 119.914 -0.067 0.000 2.364 24 V HA 0.653 4.771 4.120 -0.004 0.000 0.272 24 V C 1.019 176.980 176.094 -0.222 0.000 1.036 24 V CA 0.043 62.228 62.300 -0.192 0.000 0.880 24 V CB 1.328 32.989 31.823 -0.269 0.000 0.991 24 V HN 0.777 nan 8.190 nan 0.000 0.460 25 G N 4.355 113.014 108.800 -0.236 0.000 2.393 25 G HA2 0.450 4.408 3.960 -0.004 0.000 0.311 25 G HA3 0.450 4.408 3.960 -0.004 0.000 0.311 25 G C -0.880 173.879 174.900 -0.235 0.000 1.067 25 G CA -0.163 44.845 45.100 -0.153 0.000 1.000 25 G HN 0.560 nan 8.290 nan 0.000 0.422 26 Y N 1.259 121.535 120.300 -0.040 0.000 2.327 26 Y HA 0.241 4.783 4.550 -0.014 0.000 0.336 26 Y C 0.971 176.836 175.900 -0.058 0.000 1.035 26 Y CA -0.371 57.705 58.100 -0.039 0.000 1.165 26 Y CB 1.359 39.795 38.460 -0.040 0.000 1.181 26 Y HN 0.506 nan 8.280 nan 0.000 0.494 27 E N 2.623 122.873 120.200 0.082 0.000 2.259 27 E HA 0.453 4.801 4.350 -0.004 0.000 0.281 27 E C -1.152 175.419 176.600 -0.049 0.000 1.027 27 E CA -0.531 55.850 56.400 -0.031 0.000 0.838 27 E CB 1.382 31.041 29.700 -0.070 0.000 1.066 27 E HN 0.273 nan 8.360 nan 0.000 0.401 28 V N 4.007 123.832 119.914 -0.148 0.000 2.588 28 V HA 0.166 4.284 4.120 -0.004 0.000 0.304 28 V C -0.480 175.437 176.094 -0.296 0.000 1.042 28 V CA -0.860 61.345 62.300 -0.158 0.000 0.877 28 V CB 1.574 33.324 31.823 -0.123 0.000 0.996 28 V HN 0.699 nan 8.190 nan 0.000 0.425 29 H N 5.849 124.734 119.070 -0.308 0.000 2.594 29 H HA 0.568 5.122 4.556 -0.004 0.000 0.304 29 H C -0.637 174.538 175.328 -0.256 0.000 1.068 29 H CA -0.221 55.638 56.048 -0.315 0.000 1.308 29 H CB 1.265 30.665 29.762 -0.603 0.000 1.409 29 H HN 0.479 nan 8.280 nan 0.000 0.460 30 M N 4.257 123.848 119.600 -0.015 0.000 2.465 30 M HA 0.311 4.789 4.480 -0.004 0.000 0.316 30 M C -2.585 173.741 176.300 0.042 0.000 1.121 30 M CA -2.120 53.149 55.300 -0.050 0.000 0.934 30 M CB 2.549 35.151 32.600 0.003 0.000 1.692 30 M HN 0.251 nan 8.290 nan 0.000 0.444 31 P HA 0.063 nan 4.420 nan 0.000 0.268 31 P C 0.528 177.812 177.300 -0.026 0.000 1.205 31 P CA -0.142 62.990 63.100 0.053 0.000 0.771 31 P CB 0.401 32.181 31.700 0.132 0.000 0.858 32 M N 2.159 121.678 119.600 -0.135 0.000 2.143 32 M HA -0.152 4.326 4.480 -0.004 0.000 0.258 32 M C 1.924 177.788 176.300 -0.727 0.000 1.071 32 M CA 2.547 57.598 55.300 -0.414 0.000 1.088 32 M CB -2.352 30.027 32.600 -0.368 0.000 1.360 32 M HN 0.467 nan 8.290 nan 0.000 0.404 33 T N -2.662 111.701 114.554 -0.318 0.000 2.881 33 T HA -0.117 4.231 4.350 -0.004 0.000 0.270 33 T C 2.059 176.735 174.700 -0.041 0.000 1.068 33 T CA 1.425 63.448 62.100 -0.129 0.000 1.131 33 T CB -0.868 68.055 68.868 0.092 0.000 0.871 33 T HN 0.393 nan 8.240 nan 0.000 0.479 34 C N -0.129 119.158 119.300 -0.023 0.000 2.492 34 C HA 0.322 4.780 4.460 -0.004 0.000 0.279 34 C C 2.227 177.214 174.990 -0.005 0.000 1.335 34 C CA -0.430 58.606 59.018 0.031 0.000 1.734 34 C CB -1.649 26.122 27.740 0.052 0.000 2.027 34 C HN 0.554 nan 8.230 nan 0.000 0.496 35 F N 1.101 120.931 119.950 -0.200 0.000 2.120 35 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 35 F C 2.220 177.980 175.800 -0.068 0.000 1.095 35 F CA 1.915 59.806 58.000 -0.182 0.000 1.249 35 F CB -0.457 38.386 39.000 -0.262 0.000 0.995 35 F HN 0.273 nan 8.300 nan 0.000 0.480 36 Y N 0.140 120.577 120.300 0.228 0.000 2.256 36 Y HA -0.189 4.358 4.550 -0.004 0.000 0.288 36 Y C 2.284 178.214 175.900 0.050 0.000 1.155 36 Y CA 1.085 59.269 58.100 0.141 0.000 1.203 36 Y CB -1.141 37.386 38.460 0.113 0.000 0.980 36 Y HN 0.083 nan 8.280 nan 0.000 0.530 37 E N 0.253 120.543 120.200 0.149 0.000 2.511 37 E HA 0.037 4.384 4.350 -0.004 0.000 0.196 37 E C 0.486 177.082 176.600 -0.006 0.000 1.066 37 E CA 0.104 56.546 56.400 0.070 0.000 0.871 37 E CB -0.218 29.521 29.700 0.065 0.000 0.863 37 E HN 0.389 nan 8.360 nan 0.000 0.520 38 L N 2.637 123.808 121.223 -0.086 0.000 2.461 38 L HA 0.088 4.426 4.340 -0.004 0.000 0.272 38 L C -1.715 175.099 176.870 -0.094 0.000 1.197 38 L CA -1.386 53.359 54.840 -0.158 0.000 0.836 38 L CB -0.106 41.729 42.059 -0.374 0.000 1.105 38 L HN -0.115 nan 8.230 nan 0.000 0.477 39 P HA 0.163 nan 4.420 nan 0.000 0.279 39 P C -0.823 176.444 177.300 -0.056 0.000 1.282 39 P CA -0.619 62.451 63.100 -0.050 0.000 0.788 39 P CB 0.477 32.152 31.700 -0.043 0.000 1.139 40 E N -0.613 119.568 120.200 -0.032 0.000 2.374 40 E HA 0.398 4.745 4.350 -0.004 0.000 0.260 40 E C -0.027 176.554 176.600 -0.031 0.000 1.101 40 E CA -0.711 55.674 56.400 -0.025 0.000 0.907 40 E CB 0.392 30.087 29.700 -0.009 0.000 1.014 40 E HN 0.432 nan 8.360 nan 0.000 0.427 41 A N 1.122 123.928 122.820 -0.023 0.000 2.531 41 A HA 0.360 4.677 4.320 -0.004 0.000 0.236 41 A C 1.230 178.803 177.584 -0.019 0.000 1.062 41 A CA 0.771 52.794 52.037 -0.023 0.000 0.760 41 A CB -0.452 18.542 19.000 -0.011 0.000 0.995 41 A HN 0.827 nan 8.150 nan 0.000 0.501 42 G N 0.876 109.664 108.800 -0.021 0.000 2.232 42 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.226 42 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.226 42 G C 0.217 175.105 174.900 -0.019 0.000 0.996 42 G CA 0.484 45.573 45.100 -0.017 0.000 0.626 42 G HN 0.943 nan 8.290 nan 0.000 0.509 43 Q N 0.185 119.971 119.800 -0.024 0.000 2.241 43 Q HA 0.577 4.915 4.340 -0.004 0.000 0.262 43 Q C -0.231 175.751 176.000 -0.031 0.000 1.014 43 Q CA -0.717 55.071 55.803 -0.024 0.000 0.885 43 Q CB 1.666 30.390 28.738 -0.023 0.000 1.311 43 Q HN 0.385 nan 8.270 nan 0.000 0.461 44 E N 0.181 120.364 120.200 -0.028 0.000 2.338 44 E HA 0.408 4.755 4.350 -0.004 0.000 0.272 44 E C -1.477 175.098 176.600 -0.040 0.000 1.029 44 E CA -0.243 56.138 56.400 -0.033 0.000 0.872 44 E CB 0.720 30.404 29.700 -0.027 0.000 1.015 44 E HN 0.560 nan 8.360 nan 0.000 0.417 45 A N 4.754 127.543 122.820 -0.053 0.000 2.454 45 A HA 0.631 4.948 4.320 -0.004 0.000 0.302 45 A C -1.044 176.494 177.584 -0.076 0.000 1.079 45 A CA -0.722 51.277 52.037 -0.063 0.000 0.731 45 A CB 1.112 20.063 19.000 -0.083 0.000 1.299 45 A HN 0.648 nan 8.150 nan 0.000 0.413 46 I N 1.928 122.453 120.570 -0.074 0.000 2.418 46 I HA 0.513 4.681 4.170 -0.004 0.000 0.287 46 I C -0.666 175.377 176.117 -0.123 0.000 1.008 46 I CA -0.889 60.340 61.300 -0.119 0.000 1.104 46 I CB 1.935 39.874 38.000 -0.102 0.000 1.264 46 I HN 0.576 nan 8.210 nan 0.000 0.438 47 V N 3.171 122.961 119.914 -0.206 0.000 2.709 47 V HA 0.581 4.699 4.120 -0.004 0.000 0.308 47 V C -1.042 174.894 176.094 -0.263 0.000 1.062 47 V CA -0.694 61.526 62.300 -0.134 0.000 0.901 47 V CB 1.816 33.582 31.823 -0.095 0.000 1.003 47 V HN 0.424 nan 8.190 nan 0.000 0.425 48 F N 3.264 123.252 119.950 0.063 0.000 2.420 48 F HA 0.692 5.221 4.527 0.003 0.000 0.352 48 F C 1.150 177.065 175.800 0.192 0.000 1.108 48 F CA 0.244 58.323 58.000 0.131 0.000 1.162 48 F CB 1.855 40.961 39.000 0.176 0.000 1.118 48 F HN 0.868 nan 8.300 nan 0.000 0.510 49 T N -0.351 114.364 114.554 0.269 0.000 2.932 49 T HA 0.487 4.835 4.350 -0.004 0.000 0.289 49 T C -1.398 173.541 174.700 0.399 0.000 1.039 49 T CA -0.782 61.473 62.100 0.258 0.000 1.024 49 T CB 1.711 70.627 68.868 0.081 0.000 1.090 49 T HN 0.611 nan 8.240 nan 0.000 0.496 50 H N 0.832 120.107 119.070 0.341 0.000 2.727 50 H HA 0.554 5.108 4.556 -0.003 0.000 0.330 50 H C -1.778 173.794 175.328 0.407 0.000 0.986 50 H CA -1.208 55.074 56.048 0.390 0.000 1.251 50 H CB 0.837 30.889 29.762 0.482 0.000 1.493 50 H HN 0.627 nan 8.280 nan 0.000 0.515 51 F N 6.076 125.799 119.950 -0.378 0.000 2.420 51 F HA 0.487 5.014 4.527 -0.000 0.000 0.352 51 F C -1.120 174.548 175.800 -0.220 0.000 1.108 51 F CA -0.533 57.348 58.000 -0.199 0.000 1.162 51 F CB 0.606 39.535 39.000 -0.119 0.000 1.118 51 F HN 0.328 nan 8.300 nan 0.000 0.510 52 V N 7.385 126.957 119.914 -0.570 0.000 2.407 52 V HA 0.336 4.454 4.120 -0.004 0.000 0.291 52 V C -0.610 175.075 176.094 -0.683 0.000 1.018 52 V CA -0.862 61.181 62.300 -0.427 0.000 0.842 52 V CB 1.417 33.263 31.823 0.037 0.000 0.996 52 V HN 0.587 nan 8.190 nan 0.000 0.426 53 V N 5.875 125.446 119.914 -0.572 0.000 2.509 53 V HA 0.624 4.742 4.120 -0.004 0.000 0.284 53 V C 0.150 176.144 176.094 -0.166 0.000 1.047 53 V CA -0.428 61.639 62.300 -0.388 0.000 0.952 53 V CB 1.519 33.228 31.823 -0.190 0.000 0.988 53 V HN 0.919 nan 8.190 nan 0.000 0.469 54 R N 1.748 122.180 120.500 -0.114 0.000 2.799 54 R HA 0.349 4.686 4.340 -0.004 0.000 0.270 54 R C 1.100 177.384 176.300 -0.027 0.000 1.010 54 R CA -0.598 55.468 56.100 -0.057 0.000 0.916 54 R CB 1.580 31.847 30.300 -0.054 0.000 1.228 54 R HN 0.782 nan 8.270 nan 0.000 0.469 55 E N 0.255 120.446 120.200 -0.015 0.000 2.086 55 E HA -0.276 4.072 4.350 -0.004 0.000 0.205 55 E C -0.063 176.537 176.600 0.001 0.000 1.027 55 E CA 2.490 58.887 56.400 -0.004 0.000 0.830 55 E CB 0.129 29.828 29.700 -0.003 0.000 0.751 55 E HN 0.649 nan 8.360 nan 0.000 0.456 56 D N -1.608 118.791 120.400 -0.000 0.000 2.535 56 D HA 0.367 5.005 4.640 -0.004 0.000 0.229 56 D C -0.454 175.850 176.300 0.007 0.000 1.238 56 D CA 0.117 54.120 54.000 0.005 0.000 0.824 56 D CB 0.912 41.715 40.800 0.005 0.000 1.045 56 D HN 0.213 nan 8.370 nan 0.000 0.500 57 A N -0.157 122.662 122.820 -0.001 0.000 2.608 57 A HA 0.638 4.956 4.320 -0.004 0.000 0.292 57 A C -1.684 175.885 177.584 -0.025 0.000 1.066 57 A CA -0.856 51.180 52.037 -0.001 0.000 0.676 57 A CB 1.465 20.458 19.000 -0.011 0.000 1.277 57 A HN -0.017 nan 8.150 nan 0.000 0.413 58 Q N 0.581 120.383 119.800 0.004 0.000 2.325 58 Q HA 0.693 5.031 4.340 -0.004 0.000 0.270 58 Q C -1.424 174.576 176.000 -0.001 0.000 1.020 58 Q CA -0.279 55.510 55.803 -0.023 0.000 0.785 58 Q CB 2.169 31.035 28.738 0.214 0.000 1.259 58 Q HN 0.651 nan 8.270 nan 0.000 0.452 59 L N 2.573 123.709 121.223 -0.146 0.000 2.333 59 L HA 0.649 4.986 4.340 -0.004 0.000 0.263 59 L C -0.935 175.947 176.870 0.020 0.000 1.014 59 L CA -1.024 53.781 54.840 -0.057 0.000 0.820 59 L CB 1.850 43.803 42.059 -0.177 0.000 1.352 59 L HN 0.405 nan 8.230 nan 0.000 0.421 60 L N 1.403 122.656 121.223 0.050 0.000 2.356 60 L HA 0.475 4.813 4.340 -0.004 0.000 0.277 60 L C -1.414 175.390 176.870 -0.109 0.000 0.996 60 L CA -0.522 54.372 54.840 0.090 0.000 0.822 60 L CB 1.855 43.980 42.059 0.109 0.000 1.256 60 L HN 0.396 nan 8.230 nan 0.000 0.413 61 Y N 1.302 121.614 120.300 0.020 0.000 2.330 61 Y HA 0.626 5.174 4.550 -0.003 0.000 0.336 61 Y C 0.752 176.373 175.900 -0.465 0.000 1.036 61 Y CA -0.342 57.627 58.100 -0.219 0.000 1.125 61 Y CB 2.139 40.428 38.460 -0.286 0.000 1.194 61 Y HN 0.533 nan 8.280 nan 0.000 0.469 62 G N 2.690 111.082 108.800 -0.680 0.000 2.481 62 G HA2 0.723 4.680 3.960 -0.004 0.000 0.315 62 G HA3 0.723 4.680 3.960 -0.004 0.000 0.315 62 G C -1.787 172.398 174.900 -1.193 0.000 1.231 62 G CA -0.571 44.130 45.100 -0.664 0.000 0.968 62 G HN 0.395 nan 8.290 nan 0.000 0.482 63 F N -0.768 119.222 119.950 0.066 0.000 2.613 63 F HA 0.418 4.943 4.527 -0.004 0.000 0.314 63 F C 0.989 176.873 175.800 0.141 0.000 1.075 63 F CA -1.205 56.840 58.000 0.074 0.000 0.945 63 F CB 2.017 41.055 39.000 0.063 0.000 1.310 63 F HN 0.284 nan 8.300 nan 0.000 0.467 64 N N 0.562 119.429 118.700 0.277 0.000 2.354 64 N HA -0.028 4.709 4.740 -0.004 0.000 0.179 64 N C -0.357 175.303 175.510 0.249 0.000 1.021 64 N CA 0.699 53.880 53.050 0.219 0.000 0.887 64 N CB -0.356 38.201 38.487 0.117 0.000 0.974 64 N HN 0.768 nan 8.380 nan 0.000 0.437 65 N N -1.293 117.483 118.700 0.126 0.000 2.774 65 N HA 0.233 4.970 4.740 -0.004 0.000 0.264 65 N C 0.002 175.305 175.510 -0.344 0.000 1.415 65 N CA -0.714 52.229 53.050 -0.179 0.000 0.815 65 N CB 1.361 39.764 38.487 -0.139 0.000 1.514 65 N HN -0.371 nan 8.380 nan 0.000 0.523 66 K N -0.756 119.251 120.400 -0.656 0.000 2.211 66 K HA -0.061 4.257 4.320 -0.004 0.000 0.203 66 K C 1.109 177.585 176.600 -0.207 0.000 1.050 66 K CA 1.106 57.111 56.287 -0.469 0.000 0.945 66 K CB -0.049 32.179 32.500 -0.454 0.000 0.732 66 K HN 0.503 nan 8.250 nan 0.000 0.451 67 Q N 0.867 120.559 119.800 -0.180 0.000 2.046 67 Q HA -0.169 4.169 4.340 -0.004 0.000 0.200 67 Q C 1.845 177.789 176.000 -0.094 0.000 0.975 67 Q CA 1.527 57.259 55.803 -0.117 0.000 0.836 67 Q CB -0.114 28.490 28.738 -0.224 0.000 0.896 67 Q HN 0.449 nan 8.270 nan 0.000 0.428 68 E N 0.430 120.549 120.200 -0.135 0.000 2.110 68 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 68 E C 2.108 178.446 176.600 -0.436 0.000 0.988 68 E CA 0.650 56.960 56.400 -0.150 0.000 0.804 68 E CB -0.122 29.571 29.700 -0.011 0.000 0.745 68 E HN 0.184 nan 8.360 nan 0.000 0.458 69 R N 0.512 120.676 120.500 -0.559 0.000 2.081 69 R HA -0.119 4.219 4.340 -0.004 0.000 0.235 69 R C 2.170 178.269 176.300 -0.336 0.000 1.131 69 R CA 1.708 57.312 56.100 -0.828 0.000 0.960 69 R CB -0.165 29.958 30.300 -0.295 0.000 0.856 69 R HN 0.078 nan 8.270 nan 0.000 0.436 70 T N 1.695 116.172 114.554 -0.129 0.000 2.708 70 T HA -0.167 4.181 4.350 -0.004 0.000 0.266 70 T C 1.652 176.359 174.700 0.013 0.000 1.037 70 T CA 1.395 63.486 62.100 -0.015 0.000 1.146 70 T CB -0.259 68.670 68.868 0.102 0.000 0.865 70 T HN 0.176 nan 8.240 nan 0.000 0.435 71 L N 0.698 122.003 121.223 0.136 0.000 2.042 71 L HA -0.014 4.324 4.340 -0.004 0.000 0.210 71 L C 2.009 178.894 176.870 0.026 0.000 1.076 71 L CA 1.725 56.679 54.840 0.190 0.000 0.749 71 L CB -0.883 41.324 42.059 0.246 0.000 0.893 71 L HN 0.280 nan 8.230 nan 0.000 0.432 72 F N 0.445 120.243 119.950 -0.253 0.000 2.075 72 F HA -0.219 4.307 4.527 -0.002 0.000 0.297 72 F C 2.364 178.004 175.800 -0.266 0.000 1.113 72 F CA 1.997 59.824 58.000 -0.289 0.000 1.218 72 F CB -0.287 38.429 39.000 -0.473 0.000 0.984 72 F HN 0.016 nan 8.300 nan 0.000 0.472 73 K N -0.079 120.220 120.400 -0.168 0.000 2.074 73 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 73 K C 1.996 178.457 176.600 -0.233 0.000 1.048 73 K CA 1.650 57.775 56.287 -0.269 0.000 0.926 73 K CB -0.302 32.087 32.500 -0.184 0.000 0.713 73 K HN 0.270 nan 8.250 nan 0.000 0.444 74 E N 1.058 121.167 120.200 -0.152 0.000 2.051 74 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 74 E C 2.155 178.678 176.600 -0.129 0.000 0.991 74 E CA 0.971 57.310 56.400 -0.102 0.000 0.799 74 E CB -0.324 29.370 29.700 -0.010 0.000 0.748 74 E HN 0.278 nan 8.360 nan 0.000 0.449 75 L N 1.031 122.155 121.223 -0.165 0.000 2.012 75 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 75 L C 2.640 179.349 176.870 -0.268 0.000 1.073 75 L CA 1.372 56.091 54.840 -0.203 0.000 0.748 75 L CB -0.672 41.209 42.059 -0.296 0.000 0.891 75 L HN 0.211 nan 8.230 nan 0.000 0.431 76 I N -2.741 117.582 120.570 -0.412 0.000 2.614 76 I HA -0.217 3.951 4.170 -0.004 0.000 0.258 76 I C 2.187 178.175 176.117 -0.215 0.000 1.189 76 I CA 1.243 62.320 61.300 -0.371 0.000 1.462 76 I CB -0.324 37.364 38.000 -0.519 0.000 1.092 76 I HN 0.060 nan 8.210 nan 0.000 0.442 77 K N 1.657 121.951 120.400 -0.176 0.000 2.362 77 K HA -0.014 4.303 4.320 -0.004 0.000 0.200 77 K C 1.066 177.609 176.600 -0.095 0.000 1.046 77 K CA 1.086 57.305 56.287 -0.112 0.000 0.952 77 K CB -0.416 32.029 32.500 -0.092 0.000 0.753 77 K HN 0.709 nan 8.250 nan 0.000 0.466 78 T N -2.479 112.012 114.554 -0.106 0.000 2.860 78 T HA 0.073 4.421 4.350 -0.004 0.000 0.299 78 T C 0.920 175.575 174.700 -0.075 0.000 1.045 78 T CA -0.315 61.734 62.100 -0.084 0.000 1.071 78 T CB 0.944 69.764 68.868 -0.080 0.000 0.985 78 T HN 0.154 nan 8.240 nan 0.000 0.537 79 N N 1.283 119.948 118.700 -0.059 0.000 2.188 79 N HA -0.008 4.730 4.740 -0.004 0.000 0.184 79 N C 1.996 177.478 175.510 -0.048 0.000 1.018 79 N CA 0.796 53.817 53.050 -0.049 0.000 0.858 79 N CB -0.235 38.229 38.487 -0.039 0.000 0.989 79 N HN 0.864 nan 8.380 nan 0.000 0.426 80 G N -0.009 108.762 108.800 -0.048 0.000 2.744 80 G HA2 0.117 4.075 3.960 -0.004 0.000 0.211 80 G HA3 0.117 4.075 3.960 -0.004 0.000 0.211 80 G C 0.245 175.113 174.900 -0.053 0.000 1.146 80 G CA 0.041 45.116 45.100 -0.042 0.000 0.787 80 G HN -0.009 nan 8.290 nan 0.000 0.534 81 V N 0.584 120.452 119.914 -0.077 0.000 2.459 81 V HA 0.741 4.858 4.120 -0.004 0.000 0.295 81 V C 0.615 176.624 176.094 -0.141 0.000 1.029 81 V CA -0.410 61.826 62.300 -0.106 0.000 0.874 81 V CB 1.299 33.047 31.823 -0.126 0.000 0.985 81 V HN 0.221 nan 8.190 nan 0.000 0.438 82 G N 3.928 112.646 108.800 -0.137 0.000 2.597 82 G HA2 0.599 4.556 3.960 -0.004 0.000 0.317 82 G HA3 0.599 4.556 3.960 -0.004 0.000 0.317 82 G C -2.129 172.641 174.900 -0.216 0.000 1.230 82 G CA -1.398 43.611 45.100 -0.151 0.000 0.996 82 G HN 0.503 nan 8.290 nan 0.000 0.490 83 P HA -0.091 nan 4.420 nan 0.000 0.216 83 P C 1.608 178.838 177.300 -0.117 0.000 1.153 83 P CA 1.402 64.319 63.100 -0.305 0.000 0.858 83 P CB 0.227 31.734 31.700 -0.321 0.000 0.789 84 K N -1.106 119.289 120.400 -0.008 0.000 2.057 84 K HA -0.121 4.196 4.320 -0.004 0.000 0.207 84 K C 2.012 178.643 176.600 0.051 0.000 1.049 84 K CA 0.971 57.307 56.287 0.080 0.000 0.931 84 K CB -0.765 31.779 32.500 0.074 0.000 0.714 84 K HN 0.050 nan 8.250 nan 0.000 0.440 85 L N 0.860 122.077 121.223 -0.009 0.000 2.109 85 L HA 0.001 4.339 4.340 -0.004 0.000 0.207 85 L C 2.167 179.021 176.870 -0.027 0.000 1.086 85 L CA 1.379 56.210 54.840 -0.014 0.000 0.760 85 L CB -0.602 41.436 42.059 -0.035 0.000 0.910 85 L HN 0.106 nan 8.230 nan 0.000 0.437 86 A N -0.612 122.154 122.820 -0.090 0.000 1.940 86 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 86 A C 2.329 179.988 177.584 0.125 0.000 1.176 86 A CA 2.064 54.034 52.037 -0.112 0.000 0.631 86 A CB -0.970 17.760 19.000 -0.451 0.000 0.814 86 A HN 0.487 nan 8.150 nan 0.000 0.446 87 L N -0.886 120.481 121.223 0.241 0.000 2.131 87 L HA -0.091 4.247 4.340 -0.004 0.000 0.210 87 L C 2.712 179.673 176.870 0.151 0.000 1.092 87 L CA 1.514 56.524 54.840 0.283 0.000 0.759 87 L CB -0.270 42.000 42.059 0.351 0.000 0.903 87 L HN 0.367 nan 8.230 nan 0.000 0.435 88 A N -0.118 122.761 122.820 0.098 0.000 1.897 88 A HA -0.138 4.180 4.320 -0.004 0.000 0.215 88 A C 2.143 179.756 177.584 0.049 0.000 1.181 88 A CA 1.615 53.691 52.037 0.064 0.000 0.620 88 A CB -0.735 18.295 19.000 0.050 0.000 0.821 88 A HN 0.461 nan 8.150 nan 0.000 0.443 89 I N -0.192 120.389 120.570 0.019 0.000 2.208 89 I HA -0.249 3.919 4.170 -0.004 0.000 0.245 89 I C 1.753 177.870 176.117 0.001 0.000 1.097 89 I CA 1.190 62.482 61.300 -0.014 0.000 1.363 89 I CB -0.184 37.732 38.000 -0.140 0.000 1.051 89 I HN 0.242 nan 8.210 nan 0.000 0.413 90 L N -0.398 120.837 121.223 0.019 0.000 2.627 90 L HA 0.032 4.370 4.340 -0.004 0.000 0.233 90 L C 1.828 178.745 176.870 0.078 0.000 1.144 90 L CA 0.183 55.061 54.840 0.063 0.000 0.892 90 L CB -0.223 41.910 42.059 0.123 0.000 1.039 90 L HN 0.130 nan 8.230 nan 0.000 0.442 91 S N -0.651 115.088 115.700 0.065 0.000 2.497 91 S HA 0.094 4.561 4.470 -0.004 0.000 0.221 91 S C 1.925 176.572 174.600 0.078 0.000 1.037 91 S CA 0.576 58.800 58.200 0.040 0.000 0.920 91 S CB 0.568 63.782 63.200 0.022 0.000 0.800 91 S HN 0.513 nan 8.310 nan 0.000 0.505 92 G N 1.965 110.817 108.800 0.087 0.000 2.453 92 G HA2 0.237 4.195 3.960 -0.004 0.000 0.215 92 G HA3 0.237 4.195 3.960 -0.004 0.000 0.215 92 G C 0.437 175.411 174.900 0.124 0.000 1.147 92 G CA 0.211 45.373 45.100 0.103 0.000 0.802 92 G HN 0.520 nan 8.290 nan 0.000 0.535 93 M N -0.553 119.126 119.600 0.132 0.000 2.593 93 M HA 0.644 5.121 4.480 -0.004 0.000 0.290 93 M C -0.410 175.980 176.300 0.150 0.000 1.244 93 M CA -0.960 54.431 55.300 0.152 0.000 0.857 93 M CB 2.203 34.911 32.600 0.181 0.000 1.738 93 M HN -0.025 nan 8.290 nan 0.000 0.461 94 S N 1.180 116.968 115.700 0.148 0.000 2.632 94 S HA 0.627 5.095 4.470 -0.004 0.000 0.267 94 S C 1.113 175.798 174.600 0.141 0.000 1.276 94 S CA -0.137 58.141 58.200 0.130 0.000 0.998 94 S CB 1.381 64.648 63.200 0.111 0.000 0.953 94 S HN 0.998 nan 8.310 nan 0.000 0.547 95 A N 1.065 123.947 122.820 0.103 0.000 1.927 95 A HA -0.203 4.115 4.320 -0.004 0.000 0.220 95 A C 2.266 179.907 177.584 0.094 0.000 1.185 95 A CA 2.333 54.428 52.037 0.097 0.000 0.639 95 A CB -1.435 17.567 19.000 0.004 0.000 0.820 95 A HN 0.934 nan 8.150 nan 0.000 0.451 96 Q N -0.195 119.624 119.800 0.031 0.000 2.002 96 Q HA -0.231 4.107 4.340 -0.004 0.000 0.204 96 Q C 2.192 178.218 176.000 0.043 0.000 0.988 96 Q CA 2.535 58.336 55.803 -0.003 0.000 0.843 96 Q CB -0.503 28.227 28.738 -0.012 0.000 0.908 96 Q HN 0.767 nan 8.270 nan 0.000 0.420 97 Q N -0.992 118.856 119.800 0.080 0.000 2.061 97 Q HA -0.167 4.171 4.340 -0.004 0.000 0.204 97 Q C 1.992 178.063 176.000 0.119 0.000 0.984 97 Q CA 1.474 57.331 55.803 0.089 0.000 0.846 97 Q CB -0.403 28.400 28.738 0.109 0.000 0.902 97 Q HN 0.432 nan 8.270 nan 0.000 0.421 98 F N 1.204 121.187 119.950 0.055 0.000 2.091 98 F HA -0.258 4.267 4.527 -0.003 0.000 0.299 98 F C 2.066 177.937 175.800 0.117 0.000 1.103 98 F CA 1.288 59.341 58.000 0.088 0.000 1.228 98 F CB -0.332 38.731 39.000 0.105 0.000 0.984 98 F HN -0.192 nan 8.300 nan 0.000 0.477 99 V N 1.007 120.972 119.914 0.084 0.000 2.392 99 V HA -0.355 3.763 4.120 -0.004 0.000 0.249 99 V C 2.241 178.305 176.094 -0.049 0.000 1.059 99 V CA 2.140 64.432 62.300 -0.014 0.000 1.051 99 V CB -0.890 30.875 31.823 -0.097 0.000 0.658 99 V HN 0.391 nan 8.190 nan 0.000 0.455 100 N N 0.728 119.402 118.700 -0.043 0.000 2.058 100 N HA -0.137 4.601 4.740 -0.004 0.000 0.191 100 N C 1.993 177.465 175.510 -0.062 0.000 1.037 100 N CA 1.797 54.827 53.050 -0.034 0.000 0.848 100 N CB -0.750 37.728 38.487 -0.014 0.000 1.021 100 N HN 0.465 nan 8.380 nan 0.000 0.422 101 A N 1.066 123.825 122.820 -0.101 0.000 1.903 101 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 101 A C 2.580 180.067 177.584 -0.161 0.000 1.191 101 A CA 1.910 53.875 52.037 -0.120 0.000 0.638 101 A CB -1.008 17.920 19.000 -0.120 0.000 0.823 101 A HN 0.137 nan 8.150 nan 0.000 0.451 102 V N 0.033 119.786 119.914 -0.268 0.000 2.295 102 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 102 V C 2.620 178.668 176.094 -0.076 0.000 1.049 102 V CA 2.148 64.320 62.300 -0.213 0.000 1.024 102 V CB -0.718 30.970 31.823 -0.226 0.000 0.648 102 V HN 0.537 nan 8.190 nan 0.000 0.447 103 E N 0.330 120.522 120.200 -0.012 0.000 2.077 103 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 103 E C 2.278 178.873 176.600 -0.008 0.000 0.989 103 E CA 1.160 57.572 56.400 0.021 0.000 0.800 103 E CB -0.291 29.437 29.700 0.047 0.000 0.746 103 E HN 0.513 nan 8.360 nan 0.000 0.452 104 R N 0.816 121.303 120.500 -0.021 0.000 2.313 104 R HA 0.021 4.358 4.340 -0.004 0.000 0.199 104 R C -0.308 175.976 176.300 -0.027 0.000 0.958 104 R CA 0.027 56.115 56.100 -0.020 0.000 1.047 104 R CB -0.055 30.234 30.300 -0.017 0.000 0.955 104 R HN 0.191 nan 8.270 nan 0.000 0.481 105 E N 1.286 121.462 120.200 -0.041 0.000 2.332 105 E HA -0.228 4.120 4.350 -0.004 0.000 0.162 105 E C -1.202 175.378 176.600 -0.034 0.000 1.637 105 E CA 0.678 57.052 56.400 -0.044 0.000 0.654 105 E CB -1.125 28.555 29.700 -0.035 0.000 1.072 105 E HN 0.496 nan 8.360 nan 0.000 0.336 106 E N 0.600 120.778 120.200 -0.036 0.000 2.489 106 E HA 0.191 4.539 4.350 -0.004 0.000 0.232 106 E C 1.245 177.839 176.600 -0.010 0.000 0.990 106 E CA -0.209 56.180 56.400 -0.018 0.000 0.768 106 E CB 1.034 30.726 29.700 -0.012 0.000 1.270 106 E HN 0.249 nan 8.360 nan 0.000 0.423 107 V N 0.937 120.847 119.914 -0.006 0.000 2.343 107 V HA -0.199 3.919 4.120 -0.004 0.000 0.247 107 V C 2.141 178.246 176.094 0.018 0.000 1.051 107 V CA 1.945 64.249 62.300 0.007 0.000 1.036 107 V CB -1.208 30.617 31.823 0.004 0.000 0.654 107 V HN 0.689 nan 8.190 nan 0.000 0.451 108 G N 0.892 109.700 108.800 0.013 0.000 2.732 108 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.222 108 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.222 108 G C 1.768 176.684 174.900 0.028 0.000 1.203 108 G CA 2.725 47.836 45.100 0.018 0.000 0.780 108 G HN 0.972 nan 8.290 nan 0.000 0.621 109 A N 0.539 123.378 122.820 0.032 0.000 1.873 109 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 109 A C 2.553 180.176 177.584 0.066 0.000 1.193 109 A CA 1.916 53.982 52.037 0.048 0.000 0.629 109 A CB -0.572 18.458 19.000 0.050 0.000 0.826 109 A HN 0.453 nan 8.150 nan 0.000 0.447 110 L N 0.170 121.437 121.223 0.073 0.000 2.042 110 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 110 L C 2.676 179.589 176.870 0.072 0.000 1.076 110 L CA 1.710 56.608 54.840 0.097 0.000 0.749 110 L CB -1.162 40.962 42.059 0.108 0.000 0.893 110 L HN 0.478 nan 8.230 nan 0.000 0.432 111 V N -2.301 117.643 119.914 0.051 0.000 2.392 111 V HA -0.243 3.875 4.120 -0.004 0.000 0.249 111 V C 2.047 178.164 176.094 0.039 0.000 1.059 111 V CA 1.493 63.817 62.300 0.039 0.000 1.051 111 V CB -0.955 30.885 31.823 0.028 0.000 0.658 111 V HN 0.423 nan 8.190 nan 0.000 0.455 112 K N 0.663 121.089 120.400 0.042 0.000 2.640 112 K HA 0.075 4.393 4.320 -0.004 0.000 0.193 112 K C 0.107 176.733 176.600 0.044 0.000 1.036 112 K CA 0.510 56.821 56.287 0.040 0.000 0.962 112 K CB -0.550 31.976 32.500 0.043 0.000 0.791 112 K HN 0.482 nan 8.250 nan 0.000 0.491 113 L N 1.961 123.212 121.223 0.047 0.000 2.333 113 L HA 0.287 4.625 4.340 -0.004 0.000 0.280 113 L C -2.292 174.600 176.870 0.036 0.000 1.004 113 L CA -2.595 52.273 54.840 0.046 0.000 0.820 113 L CB 1.500 43.594 42.059 0.058 0.000 1.247 113 L HN -0.147 nan 8.230 nan 0.000 0.416 114 P HA 0.017 nan 4.420 nan 0.000 0.265 114 P C 0.909 178.222 177.300 0.022 0.000 1.187 114 P CA 0.593 63.708 63.100 0.025 0.000 0.766 114 P CB 0.700 32.414 31.700 0.024 0.000 0.820 115 G N 2.345 111.155 108.800 0.017 0.000 2.196 115 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.268 115 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.268 115 G C 0.218 175.125 174.900 0.012 0.000 0.975 115 G CA -0.047 45.060 45.100 0.012 0.000 0.648 115 G HN 0.560 nan 8.290 nan 0.000 0.538 116 I N 2.247 122.829 120.570 0.020 0.000 2.337 116 I HA 0.431 4.598 4.170 -0.004 0.000 0.291 116 I C 1.456 177.586 176.117 0.021 0.000 1.046 116 I CA 0.115 61.430 61.300 0.024 0.000 1.324 116 I CB 0.839 38.863 38.000 0.040 0.000 1.409 116 I HN 0.159 nan 8.210 nan 0.000 0.494 117 G N 5.239 114.048 108.800 0.016 0.000 2.594 117 G HA2 0.052 4.010 3.960 -0.004 0.000 0.243 117 G HA3 0.052 4.010 3.960 -0.004 0.000 0.243 117 G C 0.582 175.490 174.900 0.014 0.000 1.229 117 G CA -0.337 44.769 45.100 0.011 0.000 0.843 117 G HN 0.744 nan 8.290 nan 0.000 0.578 118 K N 0.927 121.333 120.400 0.010 0.000 2.029 118 K HA 0.038 4.356 4.320 -0.004 0.000 0.205 118 K C 2.898 179.500 176.600 0.004 0.000 1.042 118 K CA 1.327 57.619 56.287 0.009 0.000 0.949 118 K CB -0.336 32.168 32.500 0.006 0.000 0.740 118 K HN 0.404 nan 8.250 nan 0.000 0.442 119 K N 0.600 121.000 120.400 0.000 0.000 2.211 119 K HA -0.105 4.213 4.320 -0.004 0.000 0.204 119 K C 1.949 178.546 176.600 -0.006 0.000 1.047 119 K CA 2.200 58.485 56.287 -0.004 0.000 0.935 119 K CB -1.379 31.117 32.500 -0.006 0.000 0.728 119 K HN 0.399 nan 8.250 nan 0.000 0.452 120 T N 0.060 114.614 114.554 -0.001 0.000 2.732 120 T HA 0.112 4.460 4.350 -0.004 0.000 0.261 120 T C 2.434 177.139 174.700 0.008 0.000 1.040 120 T CA 1.259 63.359 62.100 0.000 0.000 1.145 120 T CB -0.446 68.423 68.868 0.002 0.000 0.866 120 T HN 0.646 nan 8.240 nan 0.000 0.427 121 A N 1.764 124.594 122.820 0.016 0.000 1.865 121 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 121 A C 2.159 179.748 177.584 0.010 0.000 1.191 121 A CA 2.067 54.119 52.037 0.027 0.000 0.623 121 A CB -0.768 18.248 19.000 0.028 0.000 0.826 121 A HN 0.594 nan 8.150 nan 0.000 0.444 122 E N -0.818 119.381 120.200 -0.001 0.000 2.038 122 E HA -0.226 4.122 4.350 -0.004 0.000 0.195 122 E C 2.632 179.219 176.600 -0.021 0.000 1.000 122 E CA 1.957 58.350 56.400 -0.012 0.000 0.803 122 E CB -0.343 29.350 29.700 -0.012 0.000 0.750 122 E HN 0.607 nan 8.360 nan 0.000 0.448 123 R N 0.882 121.371 120.500 -0.019 0.000 2.105 123 R HA -0.134 4.204 4.340 -0.004 0.000 0.239 123 R C 2.164 178.443 176.300 -0.035 0.000 1.135 123 R CA 1.616 57.699 56.100 -0.028 0.000 0.967 123 R CB -1.513 28.772 30.300 -0.025 0.000 0.861 123 R HN 0.091 nan 8.270 nan 0.000 0.442 124 L N 0.861 122.073 121.223 -0.018 0.000 1.970 124 L HA -0.104 4.233 4.340 -0.004 0.000 0.212 124 L C 2.547 179.390 176.870 -0.044 0.000 1.071 124 L CA 1.926 56.761 54.840 -0.007 0.000 0.751 124 L CB -0.565 41.526 42.059 0.054 0.000 0.889 124 L HN 0.480 nan 8.230 nan 0.000 0.432 125 I N -1.524 119.017 120.570 -0.048 0.000 2.113 125 I HA -0.386 3.782 4.170 -0.004 0.000 0.242 125 I C 2.406 178.450 176.117 -0.122 0.000 1.064 125 I CA 1.733 62.976 61.300 -0.095 0.000 1.320 125 I CB -0.645 37.312 38.000 -0.071 0.000 1.028 125 I HN 0.127 nan 8.210 nan 0.000 0.406 126 V N 0.612 120.472 119.914 -0.090 0.000 2.287 126 V HA -0.321 3.796 4.120 -0.004 0.000 0.248 126 V C 2.494 178.514 176.094 -0.123 0.000 1.053 126 V CA 2.256 64.501 62.300 -0.091 0.000 1.027 126 V CB -0.653 31.131 31.823 -0.065 0.000 0.646 126 V HN 0.460 nan 8.190 nan 0.000 0.447 127 E N -0.791 119.335 120.200 -0.123 0.000 2.047 127 E HA -0.212 4.135 4.350 -0.004 0.000 0.191 127 E C 2.327 178.778 176.600 -0.248 0.000 0.987 127 E CA 1.327 57.639 56.400 -0.148 0.000 0.799 127 E CB -0.053 29.581 29.700 -0.111 0.000 0.752 127 E HN 0.339 nan 8.360 nan 0.000 0.449 128 M N 0.591 120.002 119.600 -0.315 0.000 2.132 128 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 128 M C 2.206 177.957 176.300 -0.916 0.000 1.065 128 M CA 1.385 56.292 55.300 -0.654 0.000 1.122 128 M CB -0.883 31.403 32.600 -0.524 0.000 1.365 128 M HN -0.001 nan 8.290 nan 0.000 0.411 129 K N 0.165 120.267 120.400 -0.497 0.000 2.218 129 K HA -0.232 4.085 4.320 -0.004 0.000 0.205 129 K C 1.433 177.877 176.600 -0.260 0.000 1.046 129 K CA 1.815 57.900 56.287 -0.336 0.000 0.933 129 K CB -0.019 32.390 32.500 -0.152 0.000 0.728 129 K HN 0.219 nan 8.250 nan 0.000 0.454 130 D N -0.871 119.375 120.400 -0.257 0.000 2.137 130 D HA -0.072 4.566 4.640 -0.004 0.000 0.202 130 D C 2.306 178.510 176.300 -0.159 0.000 0.970 130 D CA 1.536 55.441 54.000 -0.158 0.000 0.837 130 D CB 0.153 40.876 40.800 -0.130 0.000 0.981 130 D HN 0.235 nan 8.370 nan 0.000 0.475 131 R N 0.129 120.471 120.500 -0.262 0.000 2.092 131 R HA -0.097 4.241 4.340 -0.004 0.000 0.231 131 R C 2.110 178.385 176.300 -0.041 0.000 1.119 131 R CA 1.427 57.417 56.100 -0.185 0.000 0.970 131 R CB -1.927 28.235 30.300 -0.231 0.000 0.864 131 R HN 0.221 nan 8.270 nan 0.000 0.440 132 F N 1.799 121.686 119.950 -0.103 0.000 2.250 132 F HA -0.085 4.440 4.527 -0.004 0.000 0.301 132 F C 3.009 178.776 175.800 -0.056 0.000 1.077 132 F CA 0.989 58.928 58.000 -0.101 0.000 1.348 132 F CB -1.222 37.798 39.000 0.033 0.000 1.040 132 F HN 0.476 nan 8.300 nan 0.000 0.509 133 K N 0.758 121.244 120.400 0.142 0.000 2.001 133 K HA -0.098 4.220 4.320 -0.004 0.000 0.214 133 K C 2.427 179.057 176.600 0.050 0.000 1.050 133 K CA 1.599 57.934 56.287 0.080 0.000 0.934 133 K CB -1.884 30.637 32.500 0.034 0.000 0.718 133 K HN 0.390 nan 8.250 nan 0.000 0.443 134 G N -0.134 108.677 108.800 0.019 0.000 2.776 134 G HA2 0.262 4.220 3.960 -0.004 0.000 0.209 134 G HA3 0.262 4.220 3.960 -0.004 0.000 0.209 134 G C 0.418 175.309 174.900 -0.015 0.000 1.145 134 G CA -0.024 45.076 45.100 -0.000 0.000 0.791 134 G HN 0.398 nan 8.290 nan 0.000 0.530 135 L N 1.388 122.600 121.223 -0.018 0.000 2.272 135 L HA 0.524 4.862 4.340 -0.004 0.000 0.289 135 L C 0.275 177.179 176.870 0.057 0.000 1.032 135 L CA -0.805 53.980 54.840 -0.093 0.000 0.810 135 L CB 0.795 42.593 42.059 -0.435 0.000 1.205 135 L HN 0.299 nan 8.230 nan 0.000 0.422 136 H N 1.394 120.518 119.070 0.089 0.000 2.466 136 H HA 0.862 5.416 4.556 -0.004 0.000 0.338 136 H C 0.163 175.603 175.328 0.186 0.000 1.091 136 H CA -0.439 55.685 56.048 0.128 0.000 1.207 136 H CB 2.050 31.852 29.762 0.067 0.000 1.466 136 H HN 0.881 nan 8.280 nan 0.000 0.493 137 G N 1.305 110.195 108.800 0.149 0.000 2.368 137 G HA2 0.221 4.179 3.960 -0.004 0.000 0.303 137 G HA3 0.221 4.179 3.960 -0.004 0.000 0.303 137 G C -0.214 174.650 174.900 -0.061 0.000 1.590 137 G CA 0.098 45.233 45.100 0.059 0.000 0.938 137 G HN 0.579 nan 8.290 nan 0.000 0.675 138 D N -0.230 120.105 120.400 -0.109 0.000 2.191 138 D HA -0.178 4.460 4.640 -0.004 0.000 0.190 138 D C 2.536 178.694 176.300 -0.235 0.000 1.007 138 D CA 1.506 55.423 54.000 -0.138 0.000 0.865 138 D CB 0.133 40.855 40.800 -0.131 0.000 0.929 138 D HN 0.310 nan 8.370 nan 0.000 0.447 139 L N -0.614 120.349 121.223 -0.434 0.000 1.961 139 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 139 L C 1.659 178.125 176.870 -0.675 0.000 1.072 139 L CA 1.304 55.718 54.840 -0.711 0.000 0.749 139 L CB -0.301 40.966 42.059 -1.320 0.000 0.889 139 L HN 0.038 nan 8.230 nan 0.000 0.432 140 F N -0.306 119.520 119.950 -0.206 0.000 2.693 140 F HA 0.152 4.676 4.527 -0.005 0.000 0.303 140 F C 1.176 176.913 175.800 -0.105 0.000 1.143 140 F CA 0.589 58.448 58.000 -0.235 0.000 1.389 140 F CB -0.938 37.935 39.000 -0.212 0.000 1.060 140 F HN 0.059 nan 8.300 nan 0.000 0.535 141 T N -0.275 114.274 114.554 -0.008 0.000 3.542 141 T HA 0.555 4.902 4.350 -0.004 0.000 0.276 141 T C -0.734 173.951 174.700 -0.026 0.000 1.412 141 T CA -0.919 61.186 62.100 0.007 0.000 1.664 141 T CB -1.014 67.864 68.868 0.017 0.000 0.863 141 T HN 0.165 nan 8.240 nan 0.000 0.661 157 D N 1.028 121.431 120.400 0.005 0.000 2.348 157 D HA 0.486 5.124 4.640 -0.004 0.000 0.253 157 D C 1.031 177.335 176.300 0.006 0.000 1.161 157 D CA 1.086 55.089 54.000 0.004 0.000 0.876 157 D CB -0.314 40.487 40.800 0.002 0.000 1.160 157 D HN 0.882 nan 8.370 nan 0.000 0.459 158 D N 0.188 120.592 120.400 0.007 0.000 2.097 158 D HA 0.090 4.727 4.640 -0.004 0.000 0.195 158 D C 2.386 178.692 176.300 0.009 0.000 0.989 158 D CA 2.384 56.389 54.000 0.009 0.000 0.827 158 D CB -0.406 40.398 40.800 0.007 0.000 0.966 158 D HN 0.835 nan 8.370 nan 0.000 0.456 159 A N 0.052 122.876 122.820 0.007 0.000 1.969 159 A HA 0.248 4.565 4.320 -0.004 0.000 0.218 159 A C 2.415 180.002 177.584 0.005 0.000 1.169 159 A CA 2.553 54.594 52.037 0.006 0.000 0.635 159 A CB -0.829 18.174 19.000 0.005 0.000 0.810 159 A HN 0.671 nan 8.150 nan 0.000 0.445 160 E N -1.431 118.771 120.200 0.003 0.000 2.047 160 E HA -0.134 4.213 4.350 -0.004 0.000 0.191 160 E C 2.255 178.856 176.600 0.002 0.000 0.987 160 E CA 2.128 58.527 56.400 -0.001 0.000 0.799 160 E CB -1.429 28.270 29.700 -0.003 0.000 0.752 160 E HN 0.921 nan 8.360 nan 0.000 0.449 161 Q N -0.510 119.294 119.800 0.006 0.000 2.226 161 Q HA 0.012 4.350 4.340 -0.004 0.000 0.204 161 Q C 2.270 178.278 176.000 0.012 0.000 0.975 161 Q CA 2.735 58.544 55.803 0.010 0.000 0.866 161 Q CB -1.162 27.585 28.738 0.015 0.000 0.915 161 Q HN 0.929 nan 8.270 nan 0.000 0.440 162 E N 0.119 120.326 120.200 0.012 0.000 2.076 162 E HA 0.324 4.672 4.350 -0.004 0.000 0.190 162 E C 2.456 179.065 176.600 0.015 0.000 0.979 162 E CA 1.464 57.873 56.400 0.015 0.000 0.807 162 E CB -0.865 28.844 29.700 0.015 0.000 0.761 162 E HN 1.014 nan 8.360 nan 0.000 0.454 163 A N 0.558 123.384 122.820 0.010 0.000 1.972 163 A HA 0.015 4.333 4.320 -0.004 0.000 0.219 163 A C 2.688 180.276 177.584 0.007 0.000 1.169 163 A CA 1.792 53.833 52.037 0.007 0.000 0.635 163 A CB -0.549 18.449 19.000 -0.003 0.000 0.810 163 A HN 0.420 nan 8.150 nan 0.000 0.446 164 V N -0.177 119.739 119.914 0.005 0.000 2.270 164 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 164 V C 3.064 179.172 176.094 0.024 0.000 1.043 164 V CA 1.893 64.196 62.300 0.006 0.000 1.014 164 V CB -1.405 30.420 31.823 0.003 0.000 0.645 164 V HN 0.600 nan 8.190 nan 0.000 0.447 165 A N 0.331 123.165 122.820 0.023 0.000 1.917 165 A HA -0.279 4.038 4.320 -0.004 0.000 0.219 165 A C 2.524 180.131 177.584 0.039 0.000 1.182 165 A CA 3.026 55.079 52.037 0.027 0.000 0.633 165 A CB -0.771 18.241 19.000 0.021 0.000 0.819 165 A HN 0.539 nan 8.150 nan 0.000 0.448 166 R N -0.304 120.220 120.500 0.039 0.000 2.066 166 R HA 0.112 4.449 4.340 -0.004 0.000 0.232 166 R C 2.183 178.528 176.300 0.075 0.000 1.131 166 R CA 1.581 57.711 56.100 0.049 0.000 0.955 166 R CB -1.534 28.790 30.300 0.041 0.000 0.851 166 R HN 0.561 nan 8.270 nan 0.000 0.432 167 L N 0.583 121.855 121.223 0.082 0.000 2.191 167 L HA -0.120 4.218 4.340 -0.004 0.000 0.212 167 L C 2.476 179.480 176.870 0.223 0.000 1.103 167 L CA 0.970 55.902 54.840 0.152 0.000 0.769 167 L CB -0.164 41.924 42.059 0.047 0.000 0.908 167 L HN 0.237 nan 8.230 nan 0.000 0.438 168 V N -0.534 119.457 119.914 0.128 0.000 2.591 168 V HA -0.124 3.994 4.120 -0.004 0.000 0.249 168 V C 2.605 178.742 176.094 0.072 0.000 1.053 168 V CA 1.373 63.738 62.300 0.108 0.000 1.068 168 V CB -0.367 31.494 31.823 0.064 0.000 0.689 168 V HN 0.440 nan 8.190 nan 0.000 0.462 169 A N -0.080 122.777 122.820 0.061 0.000 2.019 169 A HA -0.110 4.208 4.320 -0.004 0.000 0.219 169 A C 2.156 179.761 177.584 0.034 0.000 1.164 169 A CA 1.417 53.478 52.037 0.042 0.000 0.644 169 A CB -0.428 18.597 19.000 0.041 0.000 0.805 169 A HN 0.508 nan 8.150 nan 0.000 0.449 170 L N -2.084 119.173 121.223 0.057 0.000 2.141 170 L HA 0.034 4.371 4.340 -0.004 0.000 0.209 170 L C 1.956 178.780 176.870 -0.076 0.000 1.094 170 L CA 1.170 56.024 54.840 0.025 0.000 0.763 170 L CB -0.310 41.809 42.059 0.101 0.000 0.908 170 L HN 0.613 nan 8.230 nan 0.000 0.437 171 G N -2.843 105.910 108.800 -0.079 0.000 2.613 171 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.199 171 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.199 171 G C -0.196 174.592 174.900 -0.186 0.000 0.991 171 G CA -0.719 44.287 45.100 -0.157 0.000 0.756 171 G HN 0.054 nan 8.290 nan 0.000 0.515 172 Y N 1.945 122.245 120.300 0.001 0.000 2.425 172 Y HA 0.485 5.032 4.550 -0.004 0.000 0.331 172 Y C 1.096 176.994 175.900 -0.002 0.000 1.157 172 Y CA 0.553 58.653 58.100 -0.000 0.000 1.372 172 Y CB 0.646 39.106 38.460 0.001 0.000 1.253 172 Y HN 0.362 nan 8.280 nan 0.000 0.536 173 K N 5.415 125.926 120.400 0.185 0.000 2.412 173 K HA 0.126 4.444 4.320 -0.004 0.000 0.281 173 K C -1.976 174.679 176.600 0.091 0.000 1.027 173 K CA -1.405 54.941 56.287 0.098 0.000 0.989 173 K CB -0.846 31.695 32.500 0.068 0.000 0.935 173 K HN 0.473 nan 8.250 nan 0.000 0.475 174 P HA -0.379 nan 4.420 nan 0.000 0.221 174 P C 1.940 179.256 177.300 0.026 0.000 1.160 174 P CA 2.845 65.967 63.100 0.038 0.000 0.933 174 P CB 0.024 31.736 31.700 0.020 0.000 0.793 175 Q N -0.480 119.333 119.800 0.022 0.000 2.124 175 Q HA -0.202 4.135 4.340 -0.004 0.000 0.202 175 Q C 2.294 178.298 176.000 0.005 0.000 0.977 175 Q CA 2.790 58.599 55.803 0.011 0.000 0.850 175 Q CB -2.060 26.684 28.738 0.010 0.000 0.901 175 Q HN 0.496 nan 8.270 nan 0.000 0.429 176 E N 0.549 120.763 120.200 0.022 0.000 2.023 176 E HA 0.054 4.402 4.350 -0.004 0.000 0.196 176 E C 2.535 179.097 176.600 -0.064 0.000 1.003 176 E CA 2.452 58.854 56.400 0.003 0.000 0.809 176 E CB -1.202 28.543 29.700 0.075 0.000 0.755 176 E HN 1.140 nan 8.360 nan 0.000 0.449 177 A N 0.882 123.671 122.820 -0.051 0.000 1.873 177 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 177 A C 2.755 180.296 177.584 -0.072 0.000 1.193 177 A CA 2.679 54.657 52.037 -0.099 0.000 0.629 177 A CB -0.892 18.100 19.000 -0.014 0.000 0.826 177 A HN 0.478 nan 8.150 nan 0.000 0.447 178 S N -0.583 115.098 115.700 -0.032 0.000 2.381 178 S HA -0.279 4.189 4.470 -0.004 0.000 0.230 178 S C 2.455 177.035 174.600 -0.033 0.000 1.052 178 S CA 2.525 60.711 58.200 -0.024 0.000 1.068 178 S CB -0.708 62.485 63.200 -0.011 0.000 0.918 178 S HN 0.893 nan 8.310 nan 0.000 0.448 179 R N 1.186 121.663 120.500 -0.039 0.000 2.073 179 R HA 0.186 4.524 4.340 -0.004 0.000 0.229 179 R C 2.164 178.430 176.300 -0.058 0.000 1.120 179 R CA 1.666 57.741 56.100 -0.040 0.000 0.967 179 R CB -1.393 28.886 30.300 -0.035 0.000 0.862 179 R HN 0.584 nan 8.270 nan 0.000 0.436 180 M N 0.457 120.002 119.600 -0.091 0.000 2.202 180 M HA -0.072 4.406 4.480 -0.004 0.000 0.262 180 M C 2.386 178.633 176.300 -0.088 0.000 1.063 180 M CA 1.990 57.218 55.300 -0.120 0.000 1.097 180 M CB -0.323 32.144 32.600 -0.223 0.000 1.382 180 M HN 0.299 nan 8.290 nan 0.000 0.413 181 V N -0.571 119.302 119.914 -0.069 0.000 2.795 181 V HA -0.082 4.036 4.120 -0.004 0.000 0.243 181 V C 2.174 178.248 176.094 -0.033 0.000 1.069 181 V CA 1.628 63.898 62.300 -0.049 0.000 1.089 181 V CB -0.169 31.630 31.823 -0.039 0.000 0.756 181 V HN 0.490 nan 8.190 nan 0.000 0.471 182 S N 1.344 117.026 115.700 -0.030 0.000 2.402 182 S HA -0.217 4.251 4.470 -0.004 0.000 0.233 182 S C 2.229 176.816 174.600 -0.020 0.000 1.030 182 S CA 2.107 60.294 58.200 -0.021 0.000 1.003 182 S CB -1.046 62.142 63.200 -0.019 0.000 0.813 182 S HN 0.883 nan 8.310 nan 0.000 0.477 183 K N 1.464 121.848 120.400 -0.026 0.000 2.057 183 K HA 0.212 4.530 4.320 -0.004 0.000 0.207 183 K C 1.025 177.612 176.600 -0.020 0.000 1.049 183 K CA 1.438 57.711 56.287 -0.023 0.000 0.931 183 K CB -0.854 31.628 32.500 -0.029 0.000 0.714 183 K HN 0.619 nan 8.250 nan 0.000 0.440 184 I N -0.090 120.466 120.570 -0.023 0.000 2.389 184 I HA 0.608 4.776 4.170 -0.004 0.000 0.288 184 I C -0.264 175.843 176.117 -0.017 0.000 0.999 184 I CA -0.800 60.489 61.300 -0.019 0.000 1.129 184 I CB 1.934 39.922 38.000 -0.021 0.000 1.288 184 I HN 0.484 nan 8.210 nan 0.000 0.444 185 A N 4.234 127.047 122.820 -0.012 0.000 2.517 185 A HA 0.952 5.269 4.320 -0.004 0.000 0.296 185 A C -0.483 177.097 177.584 -0.007 0.000 0.983 185 A CA -0.080 51.951 52.037 -0.010 0.000 0.634 185 A CB 1.319 20.312 19.000 -0.012 0.000 1.341 185 A HN 1.260 nan 8.150 nan 0.000 0.438 186 R N -0.693 119.804 120.500 -0.006 0.000 4.011 186 R HA 0.550 4.888 4.340 -0.004 0.000 0.240 186 R C -3.364 172.935 176.300 -0.003 0.000 0.887 186 R CA -0.015 56.082 56.100 -0.004 0.000 0.782 186 R CB -1.946 28.352 30.300 -0.004 0.000 1.409 186 R HN 1.743 nan 8.270 nan 0.000 0.498 187 P HA 0.568 nan 4.420 nan 0.000 0.278 187 P C 0.397 177.697 177.300 -0.000 0.000 1.266 187 P CA 1.590 64.690 63.100 -0.001 0.000 0.807 187 P CB 0.738 32.438 31.700 -0.000 0.000 1.094 188 D N -3.140 117.261 120.400 0.001 0.000 3.051 188 D HA 0.084 4.721 4.640 -0.004 0.000 0.218 188 D C 0.189 176.490 176.300 0.001 0.000 1.129 188 D CA 0.680 54.681 54.000 0.001 0.000 0.868 188 D CB -1.809 38.991 40.800 0.001 0.000 1.100 188 D HN 0.758 nan 8.370 nan 0.000 0.429 189 A N -0.809 122.012 122.820 0.001 0.000 2.299 189 A HA 0.917 5.235 4.320 -0.004 0.000 0.332 189 A C 0.698 178.284 177.584 0.003 0.000 1.131 189 A CA 0.451 52.489 52.037 0.001 0.000 0.844 189 A CB 1.950 20.950 19.000 -0.001 0.000 1.251 189 A HN 1.360 nan 8.150 nan 0.000 0.486 190 S N 0.097 115.799 115.700 0.003 0.000 2.520 190 S HA 0.366 4.834 4.470 -0.004 0.000 0.324 190 S C 1.323 175.926 174.600 0.006 0.000 1.069 190 S CA 0.024 58.227 58.200 0.005 0.000 1.121 190 S CB 0.202 63.406 63.200 0.007 0.000 0.971 190 S HN 1.506 nan 8.310 nan 0.000 0.463 191 S N 3.754 119.458 115.700 0.006 0.000 2.468 191 S HA -0.332 4.136 4.470 -0.004 0.000 0.261 191 S C 1.487 176.092 174.600 0.008 0.000 1.127 191 S CA 2.101 60.306 58.200 0.007 0.000 1.092 191 S CB -0.835 62.372 63.200 0.011 0.000 0.945 191 S HN 0.868 nan 8.310 nan 0.000 0.463 192 E N 0.730 120.936 120.200 0.010 0.000 2.110 192 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 192 E C 2.045 178.650 176.600 0.009 0.000 0.988 192 E CA 1.581 57.988 56.400 0.012 0.000 0.804 192 E CB -0.259 29.448 29.700 0.012 0.000 0.745 192 E HN 0.706 nan 8.360 nan 0.000 0.458 193 T N 0.766 115.324 114.554 0.006 0.000 2.770 193 T HA -0.111 4.237 4.350 -0.004 0.000 0.263 193 T C 1.644 176.343 174.700 -0.000 0.000 1.039 193 T CA 0.660 62.763 62.100 0.003 0.000 1.142 193 T CB -0.108 68.761 68.868 0.003 0.000 0.868 193 T HN 0.020 nan 8.240 nan 0.000 0.435 194 L N 1.155 122.377 121.223 -0.002 0.000 1.970 194 L HA -0.047 4.291 4.340 -0.004 0.000 0.212 194 L C 2.401 179.265 176.870 -0.010 0.000 1.071 194 L CA 1.540 56.375 54.840 -0.008 0.000 0.751 194 L CB -0.995 41.060 42.059 -0.008 0.000 0.889 194 L HN 0.296 nan 8.230 nan 0.000 0.432 195 I N -1.024 119.544 120.570 -0.003 0.000 2.151 195 I HA -0.383 3.785 4.170 -0.004 0.000 0.243 195 I C 2.757 178.875 176.117 0.003 0.000 1.080 195 I CA 1.464 62.764 61.300 0.001 0.000 1.339 195 I CB -0.466 37.543 38.000 0.014 0.000 1.039 195 I HN 0.361 nan 8.210 nan 0.000 0.409 196 R N 1.174 121.677 120.500 0.006 0.000 2.088 196 R HA -0.240 4.097 4.340 -0.004 0.000 0.232 196 R C 2.551 178.852 176.300 0.001 0.000 1.136 196 R CA 2.606 58.711 56.100 0.008 0.000 0.926 196 R CB -0.529 29.775 30.300 0.007 0.000 0.837 196 R HN 0.413 nan 8.270 nan 0.000 0.429 197 E N 0.472 120.669 120.200 -0.005 0.000 2.033 197 E HA -0.237 4.111 4.350 -0.004 0.000 0.199 197 E C 1.972 178.559 176.600 -0.021 0.000 1.011 197 E CA 1.803 58.196 56.400 -0.010 0.000 0.815 197 E CB -1.199 28.494 29.700 -0.012 0.000 0.755 197 E HN 0.686 nan 8.360 nan 0.000 0.451 198 A N 0.524 123.324 122.820 -0.033 0.000 1.903 198 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 198 A C 2.606 180.153 177.584 -0.062 0.000 1.191 198 A CA 2.024 54.023 52.037 -0.063 0.000 0.638 198 A CB -0.666 18.283 19.000 -0.084 0.000 0.823 198 A HN 0.529 nan 8.150 nan 0.000 0.451 199 L N -1.280 119.926 121.223 -0.028 0.000 1.970 199 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 199 L C 3.323 180.200 176.870 0.012 0.000 1.071 199 L CA 2.015 56.860 54.840 0.008 0.000 0.751 199 L CB -1.054 41.033 42.059 0.046 0.000 0.889 199 L HN 0.547 nan 8.230 nan 0.000 0.432 200 R N 0.703 121.208 120.500 0.008 0.000 2.113 200 R HA -0.131 4.206 4.340 -0.004 0.000 0.244 200 R C 2.156 178.458 176.300 0.003 0.000 1.142 200 R CA 1.850 57.955 56.100 0.008 0.000 0.953 200 R CB -1.988 28.315 30.300 0.005 0.000 0.860 200 R HN 0.524 nan 8.270 nan 0.000 0.438 201 A N -0.652 122.163 122.820 -0.009 0.000 2.258 201 A HA 0.520 4.838 4.320 -0.004 0.000 0.206 201 A C 1.966 179.540 177.584 -0.017 0.000 1.222 201 A CA 1.166 53.195 52.037 -0.014 0.000 0.822 201 A CB -0.373 18.613 19.000 -0.024 0.000 0.804 201 A HN 1.189 nan 8.150 nan 0.000 0.483 202 A N -1.337 121.479 122.820 -0.006 0.000 2.474 202 A HA 0.532 4.850 4.320 -0.004 0.000 0.221 202 A C 0.348 177.959 177.584 0.046 0.000 1.298 202 A CA 0.441 52.481 52.037 0.005 0.000 1.008 202 A CB 0.097 19.073 19.000 -0.040 0.000 1.217 202 A HN 0.792 nan 8.150 nan 0.000 0.553 203 L N 0.000 121.249 121.223 0.043 0.000 2.949 203 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 203 L CA 0.000 54.868 54.840 0.047 0.000 0.813 203 L CB 0.000 42.096 42.059 0.062 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502