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 2ajs_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.431 56.400 0.052 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 V N 2.109 121.920 119.914 -0.172 0.000 2.715 2 V HA 0.236 4.356 4.120 0.000 0.000 0.299 2 V C 0.100 176.100 176.094 -0.158 0.000 1.054 2 V CA 0.448 62.548 62.300 -0.332 0.000 1.077 2 V CB 1.061 32.316 31.823 -0.946 0.000 0.972 2 V HN 0.065 nan 8.190 nan 0.000 0.484 3 K N 3.378 123.720 120.400 -0.096 0.000 2.468 3 K HA 0.742 5.062 4.320 0.000 0.000 0.252 3 K C -1.783 174.801 176.600 -0.026 0.000 0.932 3 K CA -0.615 55.664 56.287 -0.013 0.000 0.794 3 K CB 2.023 34.531 32.500 0.013 0.000 1.241 3 K HN 0.396 nan 8.250 nan 0.000 0.428 4 L N 0.848 122.074 121.223 0.006 0.000 2.354 4 L HA 0.617 4.957 4.340 0.000 0.000 0.269 4 L C -0.587 176.281 176.870 -0.003 0.000 1.005 4 L CA -0.425 54.404 54.840 -0.019 0.000 0.819 4 L CB 2.174 44.216 42.059 -0.029 0.000 1.311 4 L HN 0.496 nan 8.230 nan 0.000 0.423 5 S N 0.780 116.456 115.700 -0.041 0.000 2.668 5 S HA 0.581 5.051 4.470 0.000 0.000 0.277 5 S C -1.104 173.476 174.600 -0.034 0.000 1.170 5 S CA -0.689 57.502 58.200 -0.015 0.000 0.994 5 S CB 0.796 63.994 63.200 -0.005 0.000 1.051 5 S HN 0.573 nan 8.310 nan 0.000 0.484 6 E N 1.948 122.155 120.200 0.011 0.000 2.343 6 E HA 0.591 4.941 4.350 0.000 0.000 0.269 6 E C -0.162 176.464 176.600 0.044 0.000 1.047 6 E CA -0.280 56.162 56.400 0.070 0.000 0.874 6 E CB 1.127 30.922 29.700 0.159 0.000 1.033 6 E HN 0.567 nan 8.360 nan 0.000 0.409 7 S N 0.319 116.048 115.700 0.049 0.000 2.588 7 S HA 0.937 5.407 4.470 0.000 0.000 0.275 7 S C -0.114 174.480 174.600 -0.011 0.000 1.130 7 S CA -0.385 57.821 58.200 0.011 0.000 0.855 7 S CB 2.056 65.262 63.200 0.009 0.000 1.116 7 S HN 0.913 nan 8.310 nan 0.000 0.472 8 G N 0.551 109.326 108.800 -0.041 0.000 2.361 8 G HA2 0.424 4.384 3.960 0.000 0.000 0.305 8 G HA3 0.424 4.384 3.960 0.000 0.000 0.305 8 G C -3.486 171.359 174.900 -0.090 0.000 1.367 8 G CA -0.884 44.173 45.100 -0.072 0.000 0.951 8 G HN 0.763 nan 8.290 nan 0.000 0.615 9 P HA 0.300 nan 4.420 nan 0.000 0.264 9 P C 1.076 178.310 177.300 -0.110 0.000 1.183 9 P CA 0.821 63.862 63.100 -0.098 0.000 0.763 9 P CB 0.830 32.474 31.700 -0.094 0.000 0.807 10 G N 1.531 110.269 108.800 -0.104 0.000 2.939 10 G HA2 0.196 4.156 3.960 0.000 0.000 0.210 10 G HA3 0.196 4.156 3.960 0.000 0.000 0.210 10 G C -0.235 174.606 174.900 -0.098 0.000 1.160 10 G CA 0.270 45.306 45.100 -0.107 0.000 0.770 10 G HN 0.430 nan 8.290 nan 0.000 0.543 11 L N 0.877 122.054 121.223 -0.077 0.000 2.438 11 L HA 0.712 5.052 4.340 0.000 0.000 0.270 11 L C -1.249 175.607 176.870 -0.023 0.000 0.972 11 L CA -0.966 53.852 54.840 -0.037 0.000 0.831 11 L CB 2.442 44.497 42.059 -0.006 0.000 1.273 11 L HN -0.156 nan 8.230 nan 0.000 0.405 12 V N 4.380 124.290 119.914 -0.006 0.000 2.709 12 V HA 0.505 4.625 4.120 0.000 0.000 0.308 12 V C -0.222 175.885 176.094 0.021 0.000 1.062 12 V CA -1.018 61.274 62.300 -0.014 0.000 0.901 12 V CB 2.107 33.899 31.823 -0.052 0.000 1.003 12 V HN 0.645 nan 8.190 nan 0.000 0.425 13 K N 3.985 124.395 120.400 0.017 0.000 2.237 13 K HA 0.374 4.695 4.320 0.000 0.000 0.270 13 K C -2.509 174.101 176.600 0.018 0.000 1.015 13 K CA -1.508 54.796 56.287 0.028 0.000 0.949 13 K CB 0.833 33.345 32.500 0.020 0.000 0.976 13 K HN 0.365 nan 8.250 nan 0.000 0.472 14 P HA -0.136 nan 4.420 nan 0.000 0.265 14 P C 0.317 177.621 177.300 0.006 0.000 1.187 14 P CA 0.631 63.742 63.100 0.019 0.000 0.766 14 P CB 0.643 32.357 31.700 0.023 0.000 0.820 15 S N -0.401 115.299 115.700 0.001 0.000 2.608 15 S HA -0.219 4.251 4.470 0.000 0.000 0.256 15 S C 0.609 175.198 174.600 -0.018 0.000 1.270 15 S CA 0.965 59.160 58.200 -0.008 0.000 1.465 15 S CB -1.729 61.467 63.200 -0.007 0.000 1.833 15 S HN 0.508 nan 8.310 nan 0.000 0.641 16 Q N 1.287 121.075 119.800 -0.020 0.000 2.272 16 Q HA 0.682 5.023 4.340 0.000 0.000 0.192 16 Q C 0.108 176.079 176.000 -0.049 0.000 1.059 16 Q CA 0.200 55.983 55.803 -0.032 0.000 1.084 16 Q CB 1.000 29.720 28.738 -0.030 0.000 1.139 16 Q HN 0.450 nan 8.270 nan 0.000 0.593 17 S N 0.292 115.953 115.700 -0.065 0.000 2.451 17 S HA 0.431 4.901 4.470 0.000 0.000 0.301 17 S C -1.027 173.502 174.600 -0.118 0.000 1.116 17 S CA -0.673 57.473 58.200 -0.090 0.000 1.093 17 S CB 0.355 63.501 63.200 -0.090 0.000 1.017 17 S HN 0.359 nan 8.310 nan 0.000 0.482 18 L N 5.135 126.265 121.223 -0.155 0.000 2.292 18 L HA 0.651 4.991 4.340 0.000 0.000 0.284 18 L C -0.625 176.092 176.870 -0.255 0.000 1.065 18 L CA 0.488 55.196 54.840 -0.220 0.000 0.806 18 L CB 1.256 43.141 42.059 -0.290 0.000 1.175 18 L HN 0.560 nan 8.230 nan 0.000 0.431 19 S N 6.240 121.794 115.700 -0.244 0.000 2.605 19 S HA 0.745 5.215 4.470 0.000 0.000 0.308 19 S C -0.683 173.770 174.600 -0.245 0.000 1.113 19 S CA -0.549 57.512 58.200 -0.232 0.000 1.049 19 S CB 1.047 64.150 63.200 -0.162 0.000 1.001 19 S HN 0.573 nan 8.310 nan 0.000 0.480 20 L N 1.972 123.007 121.223 -0.313 0.000 2.341 20 L HA 0.675 5.015 4.340 0.000 0.000 0.267 20 L C -0.201 176.659 176.870 -0.018 0.000 1.009 20 L CA -0.737 53.948 54.840 -0.258 0.000 0.819 20 L CB 2.333 44.085 42.059 -0.512 0.000 1.323 20 L HN 0.446 nan 8.230 nan 0.000 0.425 21 T N 0.273 114.900 114.554 0.123 0.000 2.807 21 T HA 0.262 4.612 4.350 0.000 0.000 0.279 21 T C -0.952 173.804 174.700 0.094 0.000 0.993 21 T CA -0.311 61.889 62.100 0.166 0.000 0.970 21 T CB 1.469 70.444 68.868 0.178 0.000 0.950 21 T HN 0.577 nan 8.240 nan 0.000 0.441 22 c N 4.168 122.645 118.600 -0.205 0.000 2.264 22 c HA 0.597 5.168 4.570 0.000 0.000 0.324 22 c C 0.503 174.359 174.090 -0.390 0.000 1.267 22 c CA -0.301 55.730 56.329 -0.497 0.000 1.618 22 c CB -1.002 40.668 42.510 -1.400 0.000 2.278 22 c HN 0.915 nan 8.230 nan 0.000 0.499 23 T N 5.748 120.186 114.554 -0.193 0.000 2.743 23 T HA 0.393 4.743 4.350 0.000 0.000 0.293 23 T C -0.150 174.505 174.700 -0.075 0.000 0.945 23 T CA -0.153 61.880 62.100 -0.111 0.000 1.030 23 T CB 0.848 69.684 68.868 -0.054 0.000 0.912 23 T HN 0.552 nan 8.240 nan 0.000 0.483 24 V N 4.974 124.867 119.914 -0.036 0.000 2.394 24 V HA 0.582 4.702 4.120 0.000 0.000 0.282 24 V C 0.627 176.712 176.094 -0.015 0.000 1.031 24 V CA -0.807 61.486 62.300 -0.011 0.000 0.881 24 V CB 1.366 33.212 31.823 0.039 0.000 0.982 24 V HN 1.069 nan 8.190 nan 0.000 0.451 25 T N 0.636 115.175 114.554 -0.024 0.000 2.887 25 T HA 0.706 5.056 4.350 0.000 0.000 0.288 25 T C 0.797 175.482 174.700 -0.026 0.000 1.021 25 T CA 0.116 62.204 62.100 -0.021 0.000 1.000 25 T CB 1.757 70.616 68.868 -0.016 0.000 1.034 25 T HN 1.605 nan 8.240 nan 0.000 0.467 26 G N 0.285 109.073 108.800 -0.021 0.000 2.195 26 G HA2 -0.203 3.758 3.960 0.000 0.000 0.246 26 G HA3 -0.203 3.758 3.960 0.000 0.000 0.246 26 G C -0.278 174.637 174.900 0.026 0.000 0.984 26 G CA 0.305 45.397 45.100 -0.014 0.000 0.633 26 G HN 1.140 nan 8.290 nan 0.000 0.525 27 Y N 0.320 120.532 120.300 -0.146 0.000 2.521 27 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 27 Y C -0.075 175.751 175.900 -0.123 0.000 1.121 27 Y CA -0.210 57.791 58.100 -0.166 0.000 1.037 27 Y CB 1.754 40.041 38.460 -0.289 0.000 1.330 27 Y HN 0.428 nan 8.280 nan 0.000 0.452 28 S N 4.859 120.355 115.700 -0.340 0.000 2.528 28 S HA 0.231 4.702 4.470 0.000 0.000 0.277 28 S C 1.134 175.746 174.600 0.020 0.000 1.297 28 S CA -0.294 57.821 58.200 -0.142 0.000 1.052 28 S CB 0.093 63.176 63.200 -0.196 0.000 0.917 28 S HN 0.688 nan 8.310 nan 0.000 0.492 29 I N 2.726 123.316 120.570 0.033 0.000 3.291 29 I HA 0.114 4.284 4.170 0.000 0.000 0.279 29 I C 1.258 177.401 176.117 0.043 0.000 1.294 29 I CA 0.397 61.721 61.300 0.040 0.000 1.428 29 I CB -0.817 37.195 38.000 0.020 0.000 1.070 29 I HN 0.655 nan 8.210 nan 0.000 0.478 30 T N 0.555 115.131 114.554 0.036 0.000 4.099 30 T HA 0.319 4.669 4.350 0.000 0.000 0.223 30 T C 0.433 175.166 174.700 0.054 0.000 0.968 30 T CA -0.022 62.101 62.100 0.039 0.000 0.966 30 T CB -1.308 67.573 68.868 0.023 0.000 1.328 30 T HN 0.529 nan 8.240 nan 0.000 0.783 31 T N -1.432 113.183 114.554 0.102 0.000 2.887 31 T HA 0.455 4.805 4.350 0.000 0.000 0.292 31 T C -0.190 174.575 174.700 0.109 0.000 1.087 31 T CA -1.144 61.047 62.100 0.153 0.000 1.009 31 T CB 1.224 70.321 68.868 0.382 0.000 1.203 31 T HN 0.066 nan 8.240 nan 0.000 0.518 32 N N 1.413 120.089 118.700 -0.039 0.000 3.178 32 N HA 0.240 4.980 4.740 0.000 0.000 0.300 32 N C -1.470 173.533 175.510 -0.845 0.000 1.242 32 N CA 0.142 53.018 53.050 -0.291 0.000 1.192 32 N CB -0.507 37.760 38.487 -0.367 0.000 1.463 32 N HN 0.494 nan 8.380 nan 0.000 0.539 33 Y N -0.660 119.486 120.300 -0.256 0.000 2.576 33 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 33 Y C 0.402 176.262 175.900 -0.067 0.000 1.018 33 Y CA -0.963 56.978 58.100 -0.265 0.000 1.050 33 Y CB 1.264 39.589 38.460 -0.225 0.000 1.280 33 Y HN 0.121 nan 8.280 nan 0.000 0.474 34 A N 0.677 123.568 122.820 0.118 0.000 2.301 34 A HA 0.867 5.187 4.320 0.000 0.000 0.287 34 A C -0.023 177.557 177.584 -0.007 0.000 1.274 34 A CA 0.383 52.395 52.037 -0.041 0.000 0.865 34 A CB 0.868 19.664 19.000 -0.339 0.000 1.324 34 A HN 0.963 nan 8.150 nan 0.000 0.508 35 T N -3.489 111.012 114.554 -0.088 0.000 3.041 35 T HA 0.335 4.685 4.350 0.000 0.000 0.359 35 T C -2.255 172.445 174.700 0.000 0.000 1.846 35 T CA -0.520 61.657 62.100 0.129 0.000 1.066 35 T CB -0.557 68.499 68.868 0.313 0.000 1.774 35 T HN 0.749 nan 8.240 nan 0.000 0.509 36 W N 2.535 123.958 121.300 0.204 0.000 2.478 36 W HA 0.778 5.438 4.660 0.000 0.000 0.318 36 W C -0.302 176.240 176.519 0.038 0.000 1.062 36 W CA -0.739 56.684 57.345 0.131 0.000 1.210 36 W CB 1.417 30.946 29.460 0.115 0.000 1.325 36 W HN 0.665 nan 8.180 nan 0.000 0.496 37 I N 3.613 124.389 120.570 0.345 0.000 2.689 37 I HA 0.547 4.718 4.170 0.000 0.000 0.299 37 I C -0.182 176.076 176.117 0.236 0.000 1.059 37 I CA -1.196 60.267 61.300 0.272 0.000 1.055 37 I CB 1.897 40.079 38.000 0.302 0.000 1.243 37 I HN 0.393 nan 8.210 nan 0.000 0.425 38 R N 3.526 124.030 120.500 0.006 0.000 2.795 38 R HA 0.746 5.086 4.340 0.000 0.000 0.275 38 R C -1.339 174.779 176.300 -0.302 0.000 0.981 38 R CA -0.965 54.939 56.100 -0.325 0.000 0.917 38 R CB 1.894 31.609 30.300 -0.974 0.000 1.202 38 R HN 0.607 nan 8.270 nan 0.000 0.469 39 Q N 2.205 121.825 119.800 -0.299 0.000 2.310 39 Q HA 0.340 4.680 4.340 0.000 0.000 0.270 39 Q C -1.535 174.320 176.000 -0.241 0.000 1.025 39 Q CA -0.726 54.988 55.803 -0.147 0.000 0.772 39 Q CB 1.242 30.076 28.738 0.160 0.000 1.253 39 Q HN 0.516 nan 8.270 nan 0.000 0.450 40 F N 3.485 123.458 119.950 0.039 0.000 2.403 40 F HA 0.376 4.903 4.527 0.000 0.000 0.320 40 F C -1.689 174.141 175.800 0.050 0.000 1.176 40 F CA -2.021 55.997 58.000 0.031 0.000 1.206 40 F CB 0.046 39.068 39.000 0.036 0.000 1.235 40 F HN 0.482 nan 8.300 nan 0.000 0.565 41 P HA 0.181 nan 4.420 nan 0.000 0.264 41 P C 0.546 177.948 177.300 0.169 0.000 1.193 41 P CA 1.083 64.290 63.100 0.179 0.000 0.763 41 P CB 0.422 32.220 31.700 0.164 0.000 0.810 42 G N 2.994 111.873 108.800 0.133 0.000 2.213 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 42 G C 0.655 175.626 174.900 0.119 0.000 0.992 42 G CA 0.162 45.330 45.100 0.113 0.000 0.632 42 G HN 0.498 nan 8.290 nan 0.000 0.511 43 N N -1.091 117.697 118.700 0.146 0.000 2.997 43 N HA -0.130 4.610 4.740 0.000 0.000 0.214 43 N C 0.418 176.017 175.510 0.150 0.000 0.904 43 N CA 1.554 54.681 53.050 0.129 0.000 1.021 43 N CB -0.971 37.570 38.487 0.089 0.000 1.040 43 N HN 0.890 nan 8.380 nan 0.000 0.573 44 K N 1.733 122.260 120.400 0.211 0.000 2.451 44 K HA 0.133 4.454 4.320 0.000 0.000 0.280 44 K C -0.087 176.669 176.600 0.260 0.000 1.020 44 K CA 0.282 56.718 56.287 0.247 0.000 1.008 44 K CB 0.322 32.999 32.500 0.295 0.000 0.917 44 K HN 0.179 nan 8.250 nan 0.000 0.478 45 L N 3.671 125.014 121.223 0.200 0.000 2.309 45 L HA 0.350 4.690 4.340 0.000 0.000 0.282 45 L C 0.043 177.044 176.870 0.219 0.000 1.036 45 L CA -0.321 54.624 54.840 0.175 0.000 0.806 45 L CB 1.442 43.608 42.059 0.179 0.000 1.220 45 L HN 0.713 nan 8.230 nan 0.000 0.429 46 E N 2.294 122.602 120.200 0.179 0.000 2.256 46 E HA 0.151 4.501 4.350 0.000 0.000 0.268 46 E C -1.718 175.036 176.600 0.258 0.000 0.877 46 E CA -0.811 55.733 56.400 0.240 0.000 0.757 46 E CB 1.494 31.352 29.700 0.264 0.000 1.183 46 E HN 0.493 nan 8.360 nan 0.000 0.418 47 W N 6.900 128.279 121.300 0.132 0.000 2.304 47 W HA 0.197 4.857 4.660 0.000 0.000 0.313 47 W C 0.073 176.676 176.519 0.140 0.000 1.323 47 W CA -0.040 57.379 57.345 0.123 0.000 1.223 47 W CB 0.735 30.240 29.460 0.075 0.000 1.237 47 W HN 0.711 nan 8.180 nan 0.000 0.535 48 M N 4.593 123.871 119.600 -0.537 0.000 2.557 48 M HA 0.356 4.836 4.480 0.000 0.000 0.262 48 M C 0.991 176.727 176.300 -0.941 0.000 1.168 48 M CA 1.121 56.120 55.300 -0.501 0.000 1.194 48 M CB 0.106 32.633 32.600 -0.123 0.000 1.311 48 M HN 0.578 nan 8.290 nan 0.000 0.489 49 G N -0.418 107.714 108.800 -1.113 0.000 2.316 49 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 49 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 49 G C -2.262 172.605 174.900 -0.055 0.000 1.399 49 G CA -0.898 43.755 45.100 -0.745 0.000 0.833 49 G HN 0.270 nan 8.290 nan 0.000 0.565 50 Y N -1.382 119.007 120.300 0.147 0.000 2.609 50 Y HA 0.868 5.418 4.550 0.000 0.000 0.342 50 Y C -0.782 175.171 175.900 0.088 0.000 1.058 50 Y CA -1.870 56.321 58.100 0.151 0.000 1.055 50 Y CB 1.712 40.274 38.460 0.170 0.000 1.292 50 Y HN 0.724 nan 8.280 nan 0.000 0.476 51 I N 2.921 123.660 120.570 0.280 0.000 2.530 51 I HA 0.665 4.835 4.170 0.000 0.000 0.297 51 I C -1.079 175.148 176.117 0.184 0.000 1.011 51 I CA -1.101 60.319 61.300 0.199 0.000 1.107 51 I CB 1.400 39.474 38.000 0.123 0.000 1.285 51 I HN 0.971 nan 8.210 nan 0.000 0.436 52 R N 3.844 124.465 120.500 0.202 0.000 2.698 52 R HA 0.437 4.777 4.340 0.000 0.000 0.275 52 R C -0.189 176.181 176.300 0.117 0.000 1.001 52 R CA -0.414 55.773 56.100 0.144 0.000 0.896 52 R CB 1.489 31.887 30.300 0.163 0.000 1.218 52 R HN 0.601 nan 8.270 nan 0.000 0.462 53 S N 1.163 116.925 115.700 0.104 0.000 3.581 53 S HA -0.255 4.215 4.470 0.000 0.000 0.354 53 S C 0.303 174.943 174.600 0.068 0.000 1.059 53 S CA 1.259 59.509 58.200 0.083 0.000 1.060 53 S CB -1.344 61.909 63.200 0.089 0.000 0.908 53 S HN 1.098 nan 8.310 nan 0.000 0.475 54 S N -2.904 112.835 115.700 0.065 0.000 2.025 54 S HA -0.328 4.142 4.470 0.000 0.000 0.231 54 S C 0.939 175.583 174.600 0.074 0.000 1.075 54 S CA 2.353 60.593 58.200 0.066 0.000 1.586 54 S CB -1.607 61.627 63.200 0.058 0.000 2.055 54 S HN 2.043 nan 8.310 nan 0.000 0.569 55 V N -1.932 118.021 119.914 0.066 0.000 3.337 55 V HA 0.573 4.693 4.120 0.000 0.000 0.307 55 V C 0.009 176.132 176.094 0.047 0.000 1.505 55 V CA -0.260 62.075 62.300 0.058 0.000 1.072 55 V CB 0.263 32.113 31.823 0.046 0.000 0.929 55 V HN 0.448 nan 8.190 nan 0.000 0.455 56 I N 2.612 123.216 120.570 0.058 0.000 2.404 56 I HA 0.677 4.847 4.170 0.000 0.000 0.293 56 I C 0.223 176.366 176.117 0.042 0.000 0.992 56 I CA -0.143 61.183 61.300 0.044 0.000 1.149 56 I CB 2.160 40.199 38.000 0.064 0.000 1.315 56 I HN 0.391 nan 8.210 nan 0.000 0.446 57 T N 3.170 117.666 114.554 -0.096 0.000 2.901 57 T HA 0.717 5.067 4.350 0.000 0.000 0.293 57 T C -0.621 173.712 174.700 -0.612 0.000 1.084 57 T CA -1.009 60.897 62.100 -0.322 0.000 1.008 57 T CB 2.675 71.295 68.868 -0.413 0.000 1.170 57 T HN 0.654 nan 8.240 nan 0.000 0.509 58 R N 0.505 120.394 120.500 -1.018 0.000 2.604 58 R HA 0.551 4.892 4.340 0.000 0.000 0.270 58 R C -2.050 173.830 176.300 -0.699 0.000 1.052 58 R CA -0.714 54.889 56.100 -0.829 0.000 0.902 58 R CB 1.594 31.487 30.300 -0.679 0.000 1.233 58 R HN 0.731 nan 8.270 nan 0.000 0.455 59 Y N 0.723 120.935 120.300 -0.147 0.000 2.536 59 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 59 Y C 0.293 176.128 175.900 -0.110 0.000 1.000 59 Y CA -1.403 56.540 58.100 -0.262 0.000 1.051 59 Y CB 1.258 39.622 38.460 -0.160 0.000 1.259 59 Y HN 0.479 nan 8.280 nan 0.000 0.468 60 N N 3.213 121.843 118.700 -0.117 0.000 2.440 60 N HA 0.049 4.790 4.740 0.000 0.000 0.265 60 N C -1.969 173.632 175.510 0.150 0.000 1.239 60 N CA -1.131 52.016 53.050 0.162 0.000 0.909 60 N CB 1.119 39.654 38.487 0.080 0.000 1.066 60 N HN 0.332 nan 8.380 nan 0.000 0.474 61 P HA -0.126 nan 4.420 nan 0.000 0.221 61 P C 1.209 178.562 177.300 0.088 0.000 1.145 61 P CA 1.058 64.230 63.100 0.119 0.000 0.795 61 P CB 0.111 31.878 31.700 0.112 0.000 0.775 62 S N -0.988 114.771 115.700 0.099 0.000 2.442 62 S HA -0.084 4.386 4.470 0.000 0.000 0.236 62 S C 1.565 176.198 174.600 0.054 0.000 1.007 62 S CA 0.907 59.155 58.200 0.080 0.000 0.965 62 S CB -1.328 61.934 63.200 0.104 0.000 0.773 62 S HN 0.153 nan 8.310 nan 0.000 0.504 63 L N 0.243 121.488 121.223 0.036 0.000 2.607 63 L HA 0.226 4.566 4.340 0.000 0.000 0.228 63 L C 0.894 177.750 176.870 -0.024 0.000 1.123 63 L CA -0.345 54.492 54.840 -0.005 0.000 0.890 63 L CB -0.338 41.688 42.059 -0.054 0.000 1.103 63 L HN 0.094 nan 8.230 nan 0.000 0.468 64 K N 0.255 120.657 120.400 0.005 0.000 1.931 64 K HA -0.300 4.020 4.320 0.000 0.000 0.126 64 K C 0.989 177.578 176.600 -0.017 0.000 1.372 64 K CA 1.835 58.124 56.287 0.004 0.000 0.483 64 K CB -1.574 30.927 32.500 0.000 0.000 0.562 64 K HN 0.349 nan 8.250 nan 0.000 0.923 65 S N 1.405 117.089 115.700 -0.027 0.000 2.573 65 S HA 0.251 4.721 4.470 0.000 0.000 0.244 65 S C 1.031 175.580 174.600 -0.085 0.000 0.984 65 S CA -0.331 57.842 58.200 -0.045 0.000 1.001 65 S CB 0.235 63.425 63.200 -0.016 0.000 0.788 65 S HN 0.364 nan 8.310 nan 0.000 0.456 66 R N 0.482 120.920 120.500 -0.102 0.000 2.246 66 R HA 0.390 4.730 4.340 0.000 0.000 0.199 66 R C 0.482 176.673 176.300 -0.183 0.000 0.984 66 R CA 0.322 56.354 56.100 -0.113 0.000 1.015 66 R CB 0.081 30.332 30.300 -0.081 0.000 0.930 66 R HN 0.489 nan 8.270 nan 0.000 0.475 67 I N 0.368 120.762 120.570 -0.293 0.000 2.412 67 I HA 0.214 4.384 4.170 0.000 0.000 0.296 67 I C -0.973 174.755 176.117 -0.648 0.000 0.987 67 I CA -0.472 60.553 61.300 -0.458 0.000 1.180 67 I CB 1.871 39.544 38.000 -0.544 0.000 1.340 67 I HN -0.144 nan 8.210 nan 0.000 0.455 68 S N 7.494 122.926 115.700 -0.447 0.000 2.571 68 S HA 0.639 5.109 4.470 0.000 0.000 0.284 68 S C -1.052 173.525 174.600 -0.039 0.000 1.128 68 S CA -0.621 57.430 58.200 -0.248 0.000 0.970 68 S CB 1.134 64.282 63.200 -0.087 0.000 1.039 68 S HN 0.509 nan 8.310 nan 0.000 0.485 69 I N 4.319 125.043 120.570 0.257 0.000 2.406 69 I HA 0.475 4.646 4.170 0.000 0.000 0.290 69 I C 0.252 176.589 176.117 0.366 0.000 0.999 69 I CA -0.388 61.139 61.300 0.380 0.000 1.124 69 I CB 2.211 40.535 38.000 0.539 0.000 1.289 69 I HN 0.790 nan 8.210 nan 0.000 0.441 70 T N 2.281 117.079 114.554 0.406 0.000 2.864 70 T HA 0.722 5.072 4.350 0.000 0.000 0.289 70 T C -0.925 174.075 174.700 0.501 0.000 1.082 70 T CA -0.837 61.492 62.100 0.382 0.000 1.009 70 T CB 2.200 71.253 68.868 0.308 0.000 1.234 70 T HN 0.663 nan 8.240 nan 0.000 0.526 71 Q N -0.110 119.943 119.800 0.422 0.000 2.456 71 Q HA 0.564 4.904 4.340 0.000 0.000 0.284 71 Q C -2.053 174.191 176.000 0.408 0.000 1.061 71 Q CA -0.921 55.106 55.803 0.374 0.000 0.799 71 Q CB 2.240 31.110 28.738 0.221 0.000 1.445 71 Q HN 0.587 nan 8.270 nan 0.000 0.411 72 D N 1.176 121.810 120.400 0.391 0.000 2.461 72 D HA 0.230 4.870 4.640 0.000 0.000 0.240 72 D C 0.042 176.441 176.300 0.165 0.000 1.094 72 D CA -0.366 53.824 54.000 0.317 0.000 0.868 72 D CB 1.757 42.826 40.800 0.447 0.000 1.062 72 D HN 0.648 nan 8.370 nan 0.000 0.530 73 T N 1.200 115.829 114.554 0.125 0.000 2.746 73 T HA -0.155 4.195 4.350 0.000 0.000 0.267 73 T C 1.830 176.567 174.700 0.063 0.000 1.039 73 T CA 1.289 63.437 62.100 0.080 0.000 1.142 73 T CB 0.033 68.941 68.868 0.066 0.000 0.866 73 T HN 0.340 nan 8.240 nan 0.000 0.444 74 S N 0.400 116.142 115.700 0.069 0.000 2.402 74 S HA -0.097 4.373 4.470 0.000 0.000 0.233 74 S C 1.756 176.388 174.600 0.053 0.000 1.030 74 S CA 1.226 59.458 58.200 0.054 0.000 1.003 74 S CB -0.123 63.110 63.200 0.055 0.000 0.813 74 S HN 0.500 nan 8.310 nan 0.000 0.477 75 K N 0.495 120.938 120.400 0.073 0.000 2.358 75 K HA 0.225 4.545 4.320 0.000 0.000 0.197 75 K C 0.326 176.948 176.600 0.037 0.000 1.025 75 K CA -0.114 56.211 56.287 0.063 0.000 1.104 75 K CB 0.088 32.650 32.500 0.104 0.000 0.855 75 K HN 0.345 nan 8.250 nan 0.000 0.531 76 N N 2.356 121.077 118.700 0.036 0.000 2.725 76 N HA -0.204 4.536 4.740 0.000 0.000 0.251 76 N C -1.266 174.248 175.510 0.008 0.000 1.031 76 N CA 0.476 53.541 53.050 0.025 0.000 0.720 76 N CB -0.384 38.109 38.487 0.011 0.000 0.930 76 N HN 0.383 nan 8.380 nan 0.000 0.543 77 Q N 0.454 120.233 119.800 -0.035 0.000 2.375 77 Q HA 0.566 4.906 4.340 0.000 0.000 0.271 77 Q C -0.678 175.129 176.000 -0.322 0.000 1.074 77 Q CA -0.801 54.867 55.803 -0.224 0.000 0.808 77 Q CB 1.369 29.899 28.738 -0.346 0.000 1.327 77 Q HN 0.321 nan 8.270 nan 0.000 0.441 78 F N -0.704 118.927 119.950 -0.531 0.000 2.579 78 F HA 0.842 5.369 4.527 0.000 0.000 0.324 78 F C -1.384 174.171 175.800 -0.409 0.000 1.058 78 F CA -1.271 56.459 58.000 -0.450 0.000 0.944 78 F CB 0.974 39.929 39.000 -0.075 0.000 1.245 78 F HN 0.313 nan 8.300 nan 0.000 0.477 79 F N 1.711 121.921 119.950 0.432 0.000 2.588 79 F HA 0.674 5.202 4.527 0.000 0.000 0.314 79 F C -1.044 174.855 175.800 0.166 0.000 1.069 79 F CA -1.074 57.069 58.000 0.238 0.000 0.931 79 F CB 2.079 41.137 39.000 0.097 0.000 1.260 79 F HN 0.593 nan 8.300 nan 0.000 0.465 80 L N 2.467 123.602 121.223 -0.148 0.000 2.333 80 L HA 0.554 4.894 4.340 0.000 0.000 0.280 80 L C -0.880 175.781 176.870 -0.348 0.000 1.004 80 L CA -0.208 54.301 54.840 -0.552 0.000 0.820 80 L CB 1.593 42.736 42.059 -1.527 0.000 1.247 80 L HN 0.737 nan 8.230 nan 0.000 0.416 81 Q N 3.930 123.583 119.800 -0.245 0.000 2.345 81 Q HA 0.887 5.227 4.340 0.000 0.000 0.268 81 Q C -1.664 174.191 176.000 -0.241 0.000 1.054 81 Q CA -0.722 54.948 55.803 -0.222 0.000 0.835 81 Q CB 2.324 30.972 28.738 -0.150 0.000 1.339 81 Q HN 0.740 nan 8.270 nan 0.000 0.447 82 V N -1.265 118.639 119.914 -0.017 0.000 3.155 82 V HA 0.655 4.775 4.120 0.000 0.000 0.272 82 V C -0.961 175.145 176.094 0.020 0.000 1.639 82 V CA -0.370 61.933 62.300 0.004 0.000 1.006 82 V CB 1.062 32.883 31.823 -0.003 0.000 1.244 82 V HN 0.948 nan 8.190 nan 0.000 0.458 83 T N -1.855 112.723 114.554 0.040 0.000 2.858 83 T HA 0.591 4.941 4.350 0.000 0.000 0.285 83 T C 1.266 176.007 174.700 0.068 0.000 1.052 83 T CA 0.154 62.281 62.100 0.044 0.000 1.009 83 T CB 1.375 70.263 68.868 0.034 0.000 1.241 83 T HN 2.125 nan 8.240 nan 0.000 0.542 84 T N -1.475 113.120 114.554 0.067 0.000 2.822 84 T HA -0.135 4.215 4.350 0.000 0.000 0.270 84 T C 1.309 176.072 174.700 0.104 0.000 1.064 84 T CA 1.629 63.782 62.100 0.089 0.000 1.131 84 T CB -0.834 68.080 68.868 0.077 0.000 0.858 84 T HN 0.770 nan 8.240 nan 0.000 0.483 85 E N 1.050 121.299 120.200 0.081 0.000 2.409 85 E HA -0.079 4.271 4.350 0.000 0.000 0.198 85 E C 1.188 177.907 176.600 0.198 0.000 1.024 85 E CA 0.814 57.260 56.400 0.075 0.000 0.861 85 E CB -0.029 29.679 29.700 0.013 0.000 0.788 85 E HN 0.634 nan 8.360 nan 0.000 0.521 86 D N 0.361 120.889 120.400 0.213 0.000 2.349 86 D HA -0.004 4.636 4.640 0.000 0.000 0.214 86 D C 0.008 176.499 176.300 0.318 0.000 1.063 86 D CA 0.297 54.473 54.000 0.295 0.000 0.847 86 D CB 0.341 41.262 40.800 0.202 0.000 0.933 86 D HN -0.048 nan 8.370 nan 0.000 0.513 87 T N 1.665 116.376 114.554 0.261 0.000 2.829 87 T HA 0.387 4.738 4.350 0.000 0.000 0.293 87 T C 0.224 175.071 174.700 0.245 0.000 0.970 87 T CA 0.147 62.388 62.100 0.235 0.000 1.168 87 T CB 0.730 69.714 68.868 0.193 0.000 0.911 87 T HN 0.160 nan 8.240 nan 0.000 0.535 88 A N 3.302 126.226 122.820 0.174 0.000 2.544 88 A HA 0.620 4.941 4.320 0.000 0.000 0.291 88 A C -0.362 177.196 177.584 -0.043 0.000 1.055 88 A CA -0.990 51.011 52.037 -0.059 0.000 0.651 88 A CB 0.903 19.579 19.000 -0.540 0.000 1.296 88 A HN 0.534 nan 8.150 nan 0.000 0.431 89 T N 1.581 116.037 114.554 -0.162 0.000 2.771 89 T HA 0.549 4.900 4.350 0.000 0.000 0.291 89 T C -1.192 173.300 174.700 -0.346 0.000 0.954 89 T CA 0.616 62.611 62.100 -0.174 0.000 1.045 89 T CB -0.219 68.534 68.868 -0.192 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.513 122.677 120.300 -0.226 0.000 2.330 90 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 90 Y C -0.322 175.537 175.900 -0.068 0.000 1.036 90 Y CA -0.902 57.163 58.100 -0.059 0.000 1.125 90 Y CB 0.815 39.267 38.460 -0.014 0.000 1.194 90 Y HN 0.566 nan 8.280 nan 0.000 0.469 91 Y N 1.714 122.242 120.300 0.380 0.000 2.409 91 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 91 Y C 0.028 175.989 175.900 0.102 0.000 0.973 91 Y CA -1.441 56.830 58.100 0.285 0.000 1.064 91 Y CB 1.375 40.054 38.460 0.364 0.000 1.207 91 Y HN 0.720 nan 8.280 nan 0.000 0.452 92 c N 0.911 119.475 118.600 -0.060 0.000 2.365 92 c HA 1.024 5.594 4.570 0.000 0.000 0.349 92 c C 0.004 173.913 174.090 -0.301 0.000 1.191 92 c CA -0.697 55.337 56.329 -0.492 0.000 2.114 92 c CB 0.227 42.089 42.510 -1.081 0.000 2.367 92 c HN 1.025 nan 8.230 nan 0.000 0.530 93 A N 2.333 124.951 122.820 -0.337 0.000 2.594 93 A HA 0.814 5.134 4.320 0.000 0.000 0.295 93 A C -0.859 176.587 177.584 -0.230 0.000 1.071 93 A CA -0.646 51.099 52.037 -0.487 0.000 0.685 93 A CB 1.181 19.435 19.000 -1.243 0.000 1.285 93 A HN 1.002 nan 8.150 nan 0.000 0.405 94 R N 1.513 121.881 120.500 -0.220 0.000 2.215 94 R HA 0.484 4.824 4.340 0.000 0.000 0.337 94 R C -1.778 174.471 176.300 -0.084 0.000 1.010 94 R CA -0.174 55.837 56.100 -0.148 0.000 0.871 94 R CB 0.300 30.435 30.300 -0.275 0.000 1.134 94 R HN 0.692 nan 8.270 nan 0.000 0.477 95 Y N 3.057 123.330 120.300 -0.045 0.000 2.320 95 Y HA 0.082 4.632 4.550 0.000 0.000 0.334 95 Y C 0.534 176.496 175.900 0.103 0.000 1.055 95 Y CA -0.327 57.788 58.100 0.026 0.000 1.143 95 Y CB 1.068 39.529 38.460 0.002 0.000 1.193 95 Y HN 0.687 nan 8.280 nan 0.000 0.477 96 D N 0.711 121.267 120.400 0.260 0.000 2.398 96 D HA -0.054 4.586 4.640 0.000 0.000 0.247 96 D C 0.316 176.672 176.300 0.094 0.000 1.227 96 D CA -0.182 53.881 54.000 0.105 0.000 0.980 96 D CB 0.444 41.290 40.800 0.078 0.000 1.106 96 D HN 0.425 nan 8.370 nan 0.000 0.493 97 Y N -0.941 119.208 120.300 -0.253 0.000 2.574 97 Y HA -0.039 4.511 4.550 0.000 0.000 0.294 97 Y C 1.022 176.608 175.900 -0.524 0.000 1.142 97 Y CA 0.290 58.130 58.100 -0.433 0.000 1.314 97 Y CB -0.825 37.301 38.460 -0.557 0.000 0.991 97 Y HN 0.405 nan 8.280 nan 0.000 0.555 98 Y N -0.676 119.691 120.300 0.113 0.000 2.457 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.263 98 Y C 1.427 177.379 175.900 0.088 0.000 1.164 98 Y CA -0.153 57.989 58.100 0.070 0.000 1.274 98 Y CB 0.356 38.841 38.460 0.041 0.000 1.097 98 Y HN 0.030 nan 8.280 nan 0.000 0.523 99 G N 0.248 109.192 108.800 0.240 0.000 3.043 99 G HA2 0.083 4.043 3.960 0.000 0.000 0.239 99 G HA3 0.083 4.043 3.960 0.000 0.000 0.239 99 G C 0.260 175.304 174.900 0.239 0.000 1.042 99 G CA -0.278 45.007 45.100 0.308 0.000 1.189 99 G HN 0.671 nan 8.290 nan 0.000 0.578 100 G N 0.252 108.938 108.800 -0.189 0.000 3.194 100 G HA2 0.642 4.602 3.960 0.000 0.000 0.160 100 G HA3 0.642 4.602 3.960 0.000 0.000 0.160 100 G C 0.531 175.283 174.900 -0.245 0.000 1.267 100 G CA 0.538 45.446 45.100 -0.320 0.000 0.962 100 G HN 0.678 nan 8.290 nan 0.000 0.612 101 D N -0.801 119.372 120.400 -0.378 0.000 2.491 101 D HA 0.113 4.753 4.640 0.000 0.000 0.228 101 D C -0.585 175.736 176.300 0.034 0.000 1.183 101 D CA -0.536 53.375 54.000 -0.149 0.000 0.827 101 D CB -0.287 40.421 40.800 -0.153 0.000 0.989 101 D HN 0.161 nan 8.370 nan 0.000 0.494 102 Y N 0.672 121.047 120.300 0.124 0.000 2.724 102 Y HA 0.315 4.865 4.550 0.000 0.000 0.354 102 Y C -0.496 175.436 175.900 0.055 0.000 1.270 102 Y CA -1.320 56.799 58.100 0.032 0.000 1.902 102 Y CB -0.868 37.519 38.460 -0.122 0.000 1.981 102 Y HN -0.012 nan 8.280 nan 0.000 0.428 103 W N -0.349 120.977 121.300 0.043 0.000 2.761 103 W HA 0.668 5.328 4.660 0.001 0.000 0.340 103 W C 0.654 177.219 176.519 0.077 0.000 1.072 103 W CA -1.406 55.959 57.345 0.034 0.000 1.215 103 W CB 1.287 30.723 29.460 -0.040 0.000 1.420 103 W HN 0.350 nan 8.180 nan 0.000 0.519 104 G N 0.533 109.519 108.800 0.309 0.000 2.684 104 G HA2 0.087 4.047 3.960 0.000 0.000 0.255 104 G HA3 0.087 4.047 3.960 0.000 0.000 0.255 104 G C 0.275 175.388 174.900 0.354 0.000 1.219 104 G CA -0.373 44.875 45.100 0.248 0.000 0.901 104 G HN 0.632 nan 8.290 nan 0.000 0.548 105 Q N -0.370 119.563 119.800 0.222 0.000 2.435 105 Q HA 0.248 4.588 4.340 0.000 0.000 0.207 105 Q C 1.238 177.349 176.000 0.186 0.000 0.956 105 Q CA 0.558 56.484 55.803 0.206 0.000 0.917 105 Q CB 0.125 28.924 28.738 0.102 0.000 0.997 105 Q HN 1.029 nan 8.270 nan 0.000 0.497 106 G N 0.690 109.537 108.800 0.077 0.000 2.692 106 G HA2 -0.183 3.778 3.960 0.000 0.000 0.686 106 G HA3 -0.183 3.778 3.960 0.000 0.000 0.686 106 G C -0.736 174.071 174.900 -0.154 0.000 1.243 106 G CA -0.256 44.643 45.100 -0.334 0.000 0.782 106 G HN 0.060 nan 8.290 nan 0.000 0.625 107 T N -0.281 114.195 114.554 -0.130 0.000 2.881 107 T HA 0.668 5.018 4.350 0.000 0.000 0.290 107 T C 0.368 175.053 174.700 -0.025 0.000 1.000 107 T CA 0.654 62.723 62.100 -0.052 0.000 0.978 107 T CB 1.449 70.310 68.868 -0.012 0.000 0.997 107 T HN 1.787 nan 8.240 nan 0.000 0.443 108 S N 3.407 119.084 115.700 -0.038 0.000 2.528 108 S HA 0.549 5.019 4.470 0.000 0.000 0.277 108 S C -0.467 174.133 174.600 0.000 0.000 1.297 108 S CA -0.437 57.756 58.200 -0.012 0.000 1.052 108 S CB -0.005 63.166 63.200 -0.047 0.000 0.917 108 S HN 0.595 nan 8.310 nan 0.000 0.492 109 V N 5.503 125.461 119.914 0.073 0.000 2.444 109 V HA 0.412 4.532 4.120 0.000 0.000 0.294 109 V C 0.027 176.156 176.094 0.059 0.000 1.022 109 V CA -0.712 61.597 62.300 0.015 0.000 0.850 109 V CB 1.894 33.660 31.823 -0.096 0.000 0.992 109 V HN 0.929 nan 8.190 nan 0.000 0.426 110 T N 4.421 118.978 114.554 0.005 0.000 2.794 110 T HA 0.526 4.876 4.350 0.000 0.000 0.280 110 T C -0.264 174.474 174.700 0.065 0.000 0.987 110 T CA -0.334 61.788 62.100 0.038 0.000 0.993 110 T CB 1.594 70.431 68.868 -0.052 0.000 0.939 110 T HN 0.339 nan 8.240 nan 0.000 0.449 111 V N 3.451 123.430 119.914 0.109 0.000 2.328 111 V HA 0.730 4.850 4.120 0.000 0.000 0.278 111 V C 0.095 176.275 176.094 0.142 0.000 1.021 111 V CA -0.290 62.071 62.300 0.102 0.000 0.838 111 V CB 1.040 32.916 31.823 0.088 0.000 0.999 111 V HN 0.940 nan 8.190 nan 0.000 0.447 112 S N 2.958 118.752 115.700 0.156 0.000 2.552 112 S HA 0.370 4.840 4.470 0.000 0.000 0.272 112 S C 0.544 175.226 174.600 0.136 0.000 1.150 112 S CA -0.180 58.132 58.200 0.186 0.000 0.849 112 S CB 2.236 65.669 63.200 0.388 0.000 1.113 112 S HN 0.536 nan 8.310 nan 0.000 0.458 113 S N 1.425 117.169 115.700 0.074 0.000 2.528 113 S HA 0.360 4.831 4.470 0.000 0.000 0.219 113 S C 0.935 175.545 174.600 0.018 0.000 0.985 113 S CA 0.355 58.578 58.200 0.038 0.000 0.914 113 S CB -0.110 63.095 63.200 0.008 0.000 0.776 113 S HN 0.956 nan 8.310 nan 0.000 0.526 114 A N 2.209 125.016 122.820 -0.021 0.000 2.386 114 A HA 0.391 4.711 4.320 0.000 0.000 0.246 114 A C 0.382 177.979 177.584 0.021 0.000 1.089 114 A CA 0.003 51.943 52.037 -0.161 0.000 0.790 114 A CB 0.307 18.916 19.000 -0.652 0.000 1.042 114 A HN 0.084 nan 8.150 nan 0.000 0.497 115 K N 0.723 121.121 120.400 -0.003 0.000 2.123 115 K HA 0.363 4.684 4.320 0.000 0.000 0.259 115 K C -0.236 176.528 176.600 0.274 0.000 0.960 115 K CA -0.296 56.064 56.287 0.122 0.000 0.872 115 K CB 1.195 33.729 32.500 0.057 0.000 1.079 115 K HN 0.677 nan 8.250 nan 0.000 0.440 116 T N 2.448 117.162 114.554 0.267 0.000 2.829 116 T HA 0.099 4.449 4.350 0.000 0.000 0.293 116 T C -0.099 174.756 174.700 0.259 0.000 0.970 116 T CA 0.539 62.818 62.100 0.298 0.000 1.168 116 T CB 0.036 69.013 68.868 0.182 0.000 0.911 116 T HN 0.336 nan 8.240 nan 0.000 0.535 117 T N 7.034 121.783 114.554 0.325 0.000 2.848 117 T HA 0.484 4.835 4.350 0.000 0.000 0.285 117 T C -2.537 172.289 174.700 0.210 0.000 0.995 117 T CA -1.371 60.861 62.100 0.220 0.000 0.970 117 T CB 1.926 70.897 68.868 0.172 0.000 0.976 117 T HN 0.304 nan 8.240 nan 0.000 0.441 118 P HA 0.344 nan 4.420 nan 0.000 0.277 118 P C -2.753 174.543 177.300 -0.006 0.000 1.240 118 P CA -1.879 61.266 63.100 0.075 0.000 0.798 118 P CB -0.056 31.694 31.700 0.083 0.000 0.979 119 P HA 0.092 nan 4.420 nan 0.000 0.277 119 P C -0.402 176.832 177.300 -0.111 0.000 1.240 119 P CA -0.154 62.910 63.100 -0.061 0.000 0.798 119 P CB 0.514 32.118 31.700 -0.160 0.000 0.979 120 S N 0.736 116.341 115.700 -0.158 0.000 2.480 120 S HA 0.451 4.921 4.470 0.000 0.000 0.286 120 S C 0.001 174.239 174.600 -0.603 0.000 1.180 120 S CA -0.742 57.246 58.200 -0.353 0.000 1.075 120 S CB 0.666 63.660 63.200 -0.344 0.000 0.996 120 S HN 0.237 nan 8.310 nan 0.000 0.487 121 V N 3.896 123.476 119.914 -0.556 0.000 2.398 121 V HA 0.452 4.572 4.120 0.000 0.000 0.286 121 V C -1.311 174.522 176.094 -0.436 0.000 1.026 121 V CA -0.614 61.431 62.300 -0.425 0.000 0.868 121 V CB 0.387 32.075 31.823 -0.224 0.000 0.982 121 V HN 0.872 nan 8.190 nan 0.000 0.443 122 Y N 5.633 125.946 120.300 0.021 0.000 2.409 122 Y HA 0.563 5.113 4.550 0.000 0.000 0.343 122 Y C -2.279 173.651 175.900 0.049 0.000 0.973 122 Y CA -3.346 54.775 58.100 0.035 0.000 1.064 122 Y CB 1.914 40.398 38.460 0.041 0.000 1.207 122 Y HN 0.421 nan 8.280 nan 0.000 0.452 123 P HA 0.241 nan 4.420 nan 0.000 0.275 123 P C -0.901 176.500 177.300 0.167 0.000 1.227 123 P CA -0.139 63.069 63.100 0.180 0.000 0.781 123 P CB 1.336 33.135 31.700 0.165 0.000 0.906 124 L N 2.196 123.513 121.223 0.157 0.000 2.301 124 L HA 0.587 4.927 4.340 0.000 0.000 0.278 124 L C 0.550 177.455 176.870 0.059 0.000 1.022 124 L CA -0.629 54.276 54.840 0.107 0.000 0.854 124 L CB 1.151 43.275 42.059 0.108 0.000 1.226 124 L HN 0.380 nan 8.230 nan 0.000 0.429 125 A N 4.927 127.790 122.820 0.071 0.000 2.281 125 A HA 0.957 5.277 4.320 0.000 0.000 0.329 125 A C -2.441 175.174 177.584 0.052 0.000 1.122 125 A CA -1.371 50.704 52.037 0.064 0.000 0.850 125 A CB 0.550 19.668 19.000 0.196 0.000 1.207 125 A HN 0.419 nan 8.150 nan 0.000 0.495 126 P HA 0.245 nan 4.420 nan 0.000 0.279 126 P C 0.975 178.330 177.300 0.092 0.000 1.239 126 P CA 0.175 63.313 63.100 0.064 0.000 0.789 126 P CB 0.998 32.740 31.700 0.070 0.000 0.933 127 G N 2.277 111.114 108.800 0.061 0.000 2.446 127 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 127 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 127 G C 0.650 175.587 174.900 0.061 0.000 1.168 127 G CA 1.562 46.695 45.100 0.055 0.000 0.771 127 G HN 0.690 nan 8.290 nan 0.000 0.551 128 T N -2.310 112.281 114.554 0.062 0.000 2.602 128 T HA 0.702 5.052 4.350 0.000 0.000 0.235 128 T C -0.090 174.657 174.700 0.078 0.000 0.882 128 T CA -0.026 62.110 62.100 0.059 0.000 1.123 128 T CB 1.217 70.109 68.868 0.040 0.000 1.662 128 T HN 0.555 nan 8.240 nan 0.000 0.536 129 A N -0.021 122.836 122.820 0.063 0.000 2.312 129 A HA 0.872 5.193 4.320 0.000 0.000 0.326 129 A C 0.074 177.695 177.584 0.062 0.000 1.172 129 A CA -0.444 51.636 52.037 0.071 0.000 0.821 129 A CB 0.411 19.440 19.000 0.049 0.000 1.166 129 A HN 1.277 nan 8.150 nan 0.000 0.493 134 K N 0.662 121.084 120.400 0.037 0.000 2.155 134 K HA 0.389 4.710 4.320 0.000 0.000 0.237 134 K C 0.832 177.450 176.600 0.030 0.000 1.040 134 K CA 0.173 56.484 56.287 0.040 0.000 0.912 134 K CB 1.124 33.643 32.500 0.032 0.000 1.137 134 K HN 0.840 nan 8.250 nan 0.000 0.498 135 S N 0.166 115.883 115.700 0.029 0.000 3.559 135 S HA -0.183 4.287 4.470 0.000 0.000 0.369 135 S C -0.499 174.113 174.600 0.020 0.000 0.987 135 S CA 0.728 58.941 58.200 0.022 0.000 1.187 135 S CB -1.241 61.968 63.200 0.016 0.000 0.914 135 S HN 0.721 nan 8.310 nan 0.000 0.480 136 S N 0.081 115.795 115.700 0.024 0.000 3.211 136 S HA 0.844 5.314 4.470 0.000 0.000 0.320 136 S C -0.760 173.851 174.600 0.018 0.000 1.225 136 S CA -1.094 57.116 58.200 0.018 0.000 1.044 136 S CB 0.651 63.862 63.200 0.018 0.000 1.410 136 S HN 0.279 nan 8.310 nan 0.000 0.640 137 M N 1.541 121.148 119.600 0.011 0.000 2.578 137 M HA 0.728 5.209 4.480 0.000 0.000 0.321 137 M C -0.938 175.360 176.300 -0.003 0.000 1.182 137 M CA -0.880 54.419 55.300 -0.002 0.000 0.965 137 M CB 1.489 34.079 32.600 -0.016 0.000 1.694 137 M HN 0.649 nan 8.290 nan 0.000 0.461 138 V N 1.609 121.508 119.914 -0.025 0.000 2.656 138 V HA 0.629 4.749 4.120 0.000 0.000 0.307 138 V C -0.745 175.259 176.094 -0.149 0.000 1.051 138 V CA -0.173 62.093 62.300 -0.055 0.000 0.893 138 V CB 2.280 34.103 31.823 0.000 0.000 0.999 138 V HN 0.959 nan 8.190 nan 0.000 0.426 139 T N 8.136 122.600 114.554 -0.151 0.000 2.795 139 T HA 0.688 5.038 4.350 0.000 0.000 0.282 139 T C -0.404 174.135 174.700 -0.267 0.000 0.980 139 T CA -0.140 61.846 62.100 -0.189 0.000 1.012 139 T CB 0.964 69.775 68.868 -0.095 0.000 0.936 139 T HN 0.540 nan 8.240 nan 0.000 0.457 140 L N 1.452 122.460 121.223 -0.359 0.000 2.283 140 L HA 0.967 5.307 4.340 0.000 0.000 0.259 140 L C 0.559 177.302 176.870 -0.211 0.000 1.027 140 L CA -1.000 53.626 54.840 -0.357 0.000 0.828 140 L CB 2.237 43.959 42.059 -0.563 0.000 1.380 140 L HN 0.813 nan 8.230 nan 0.000 0.425 141 G N -0.930 107.887 108.800 0.029 0.000 2.645 141 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 141 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 141 G C -2.220 172.954 174.900 0.457 0.000 1.415 141 G CA -0.353 44.914 45.100 0.279 0.000 0.785 141 G HN 0.591 nan 8.290 nan 0.000 0.483 142 c N -0.503 118.348 118.600 0.417 0.000 2.686 142 c HA 0.671 5.242 4.570 0.000 0.000 0.318 142 c C -0.753 173.443 174.090 0.177 0.000 1.160 142 c CA -0.585 55.874 56.329 0.217 0.000 1.396 142 c CB 0.968 43.487 42.510 0.016 0.000 1.924 142 c HN 0.782 nan 8.230 nan 0.000 0.471 143 L N 4.346 125.664 121.223 0.159 0.000 2.280 143 L HA 0.713 5.053 4.340 0.000 0.000 0.287 143 L C -0.660 176.260 176.870 0.083 0.000 1.023 143 L CA 0.142 55.080 54.840 0.163 0.000 0.819 143 L CB 1.193 43.394 42.059 0.237 0.000 1.212 143 L HN 0.507 nan 8.230 nan 0.000 0.420 144 V N 5.861 125.823 119.914 0.080 0.000 2.294 144 V HA 0.437 4.557 4.120 0.000 0.000 0.272 144 V C 0.029 176.214 176.094 0.151 0.000 1.027 144 V CA -0.621 61.693 62.300 0.023 0.000 0.823 144 V CB 0.835 32.644 31.823 -0.024 0.000 1.030 144 V HN 0.709 nan 8.190 nan 0.000 0.457 145 K N 3.044 123.493 120.400 0.082 0.000 2.270 145 K HA 0.628 4.948 4.320 0.000 0.000 0.255 145 K C 0.664 177.345 176.600 0.135 0.000 0.936 145 K CA 0.108 56.479 56.287 0.141 0.000 0.809 145 K CB 1.660 34.260 32.500 0.168 0.000 1.131 145 K HN 0.889 nan 8.250 nan 0.000 0.427 146 G N 3.372 112.239 108.800 0.112 0.000 2.248 146 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 146 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 146 G C -0.788 174.168 174.900 0.093 0.000 1.082 146 G CA 0.762 45.898 45.100 0.059 0.000 0.863 146 G HN 0.638 nan 8.290 nan 0.000 0.495 147 Y N -1.950 118.374 120.300 0.040 0.000 2.528 147 Y HA 0.891 5.441 4.550 0.000 0.000 0.335 147 Y C -0.481 175.576 175.900 0.262 0.000 1.093 147 Y CA -3.109 54.978 58.100 -0.022 0.000 1.134 147 Y CB 1.553 39.793 38.460 -0.368 0.000 1.253 147 Y HN 0.462 nan 8.280 nan 0.000 0.478 148 F N 3.285 123.378 119.950 0.239 0.000 2.654 148 F HA 0.615 5.142 4.527 0.000 0.000 0.314 148 F C -2.988 173.073 175.800 0.434 0.000 1.116 148 F CA -2.154 56.044 58.000 0.330 0.000 1.017 148 F CB 2.276 41.378 39.000 0.169 0.000 1.285 148 F HN 0.455 nan 8.300 nan 0.000 0.448 149 P HA 0.214 nan 4.420 nan 0.000 0.306 149 P C -0.925 176.368 177.300 -0.013 0.000 1.309 149 P CA -0.245 62.453 63.100 -0.671 0.000 0.759 149 P CB 0.894 32.101 31.700 -0.821 0.000 1.314 150 E N 0.279 120.313 120.200 -0.277 0.000 2.418 150 E HA 0.160 4.510 4.350 0.000 0.000 0.261 150 E C -1.799 174.749 176.600 -0.087 0.000 1.070 150 E CA -0.619 55.681 56.400 -0.167 0.000 0.931 150 E CB -0.332 29.137 29.700 -0.385 0.000 0.954 150 E HN 0.426 nan 8.360 nan 0.000 0.439 151 P HA 0.395 nan 4.420 nan 0.000 0.295 151 P C -0.941 176.343 177.300 -0.027 0.000 1.303 151 P CA -0.703 62.380 63.100 -0.029 0.000 0.907 151 P CB 1.451 33.117 31.700 -0.057 0.000 1.322 152 V N -0.005 119.826 119.914 -0.138 0.000 2.815 152 V HA 0.568 4.688 4.120 0.000 0.000 0.314 152 V C 0.054 176.068 176.094 -0.134 0.000 1.064 152 V CA -0.364 61.803 62.300 -0.221 0.000 0.952 152 V CB 2.002 33.507 31.823 -0.530 0.000 1.020 152 V HN 0.830 nan 8.190 nan 0.000 0.439 153 T N 1.444 115.926 114.554 -0.121 0.000 2.792 153 T HA 0.821 5.171 4.350 0.000 0.000 0.280 153 T C -0.623 174.004 174.700 -0.121 0.000 0.990 153 T CA -0.552 61.491 62.100 -0.095 0.000 0.960 153 T CB 1.451 70.275 68.868 -0.073 0.000 0.939 153 T HN 0.317 nan 8.240 nan 0.000 0.439 163 S N 0.086 115.806 115.700 0.034 0.000 3.491 163 S HA -0.156 4.314 4.470 0.000 0.000 0.371 163 S C 1.379 175.993 174.600 0.024 0.000 0.980 163 S CA 1.808 60.014 58.200 0.010 0.000 1.204 163 S CB -1.261 61.942 63.200 0.005 0.000 0.915 163 S HN 1.087 nan 8.310 nan 0.000 0.482 164 G N -0.325 108.501 108.800 0.044 0.000 2.241 164 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 164 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 164 G C 1.021 175.952 174.900 0.052 0.000 0.998 164 G CA 0.992 46.119 45.100 0.045 0.000 0.621 164 G HN 1.278 nan 8.290 nan 0.000 0.519 165 S N -0.806 114.928 115.700 0.057 0.000 2.419 165 S HA 0.138 4.608 4.470 0.000 0.000 0.233 165 S C 1.085 175.716 174.600 0.052 0.000 1.016 165 S CA 1.135 59.365 58.200 0.050 0.000 0.974 165 S CB -0.133 63.098 63.200 0.051 0.000 0.786 165 S HN 0.465 nan 8.310 nan 0.000 0.492 166 L N 2.714 123.988 121.223 0.084 0.000 2.283 166 L HA 0.427 4.767 4.340 0.000 0.000 0.281 166 L C 0.946 177.853 176.870 0.061 0.000 1.033 166 L CA 0.183 55.060 54.840 0.062 0.000 0.848 166 L CB 0.824 42.933 42.059 0.085 0.000 1.226 166 L HN 0.471 nan 8.230 nan 0.000 0.429 167 S N 0.944 116.651 115.700 0.010 0.000 2.641 167 S HA 0.085 4.556 4.470 0.000 0.000 0.239 167 S C 0.813 175.381 174.600 -0.054 0.000 1.081 167 S CA 0.129 58.328 58.200 -0.002 0.000 0.904 167 S CB 0.162 63.362 63.200 0.001 0.000 0.803 167 S HN 0.567 nan 8.310 nan 0.000 0.510 168 S N 1.327 116.986 115.700 -0.069 0.000 2.585 168 S HA 0.611 5.081 4.470 0.000 0.000 0.273 168 S C 0.933 175.439 174.600 -0.158 0.000 1.339 168 S CA -0.076 58.063 58.200 -0.101 0.000 1.028 168 S CB 0.042 63.198 63.200 -0.074 0.000 0.906 168 S HN 1.788 nan 8.310 nan 0.000 0.528 172 H N 3.314 122.302 119.070 -0.136 0.000 2.800 172 H HA 0.640 5.196 4.556 0.000 0.000 0.322 172 H C -0.492 174.628 175.328 -0.347 0.000 0.979 172 H CA -0.327 55.526 56.048 -0.325 0.000 1.277 172 H CB 1.952 31.422 29.762 -0.487 0.000 1.484 172 H HN 0.657 nan 8.280 nan 0.000 0.512 173 T N 4.670 119.123 114.554 -0.168 0.000 2.743 173 T HA 0.242 4.593 4.350 0.000 0.000 0.292 173 T C -0.179 174.424 174.700 -0.161 0.000 0.972 173 T CA -0.562 61.510 62.100 -0.047 0.000 0.967 173 T CB -0.013 68.885 68.868 0.050 0.000 0.926 173 T HN 0.227 nan 8.240 nan 0.000 0.459 174 F N 3.739 123.764 119.950 0.125 0.000 2.382 174 F HA 0.392 4.919 4.527 0.000 0.000 0.331 174 F C -1.680 174.178 175.800 0.097 0.000 1.121 174 F CA -2.514 55.546 58.000 0.100 0.000 1.183 174 F CB -0.018 39.036 39.000 0.089 0.000 1.207 174 F HN 0.330 nan 8.300 nan 0.000 0.555 175 P HA 0.127 nan 4.420 nan 0.000 0.265 175 P C -0.817 176.612 177.300 0.214 0.000 1.193 175 P CA -0.211 63.001 63.100 0.187 0.000 0.765 175 P CB 0.414 32.209 31.700 0.159 0.000 0.823 176 A N 3.071 126.012 122.820 0.201 0.000 2.425 176 A HA 0.343 4.663 4.320 0.000 0.000 0.242 176 A C -0.114 177.621 177.584 0.253 0.000 1.077 176 A CA -0.077 52.111 52.037 0.250 0.000 0.781 176 A CB 0.067 19.222 19.000 0.258 0.000 1.020 176 A HN 0.386 nan 8.150 nan 0.000 0.494 177 V N 2.467 122.514 119.914 0.221 0.000 2.513 177 V HA 0.394 4.514 4.120 0.000 0.000 0.299 177 V C -0.393 175.751 176.094 0.084 0.000 1.035 177 V CA -0.607 61.781 62.300 0.146 0.000 0.889 177 V CB 1.389 33.260 31.823 0.081 0.000 0.988 177 V HN 0.795 nan 8.190 nan 0.000 0.440 178 L N 4.314 125.527 121.223 -0.016 0.000 2.275 178 L HA 0.606 4.946 4.340 0.000 0.000 0.288 178 L C -0.353 176.408 176.870 -0.182 0.000 1.046 178 L CA 0.375 55.044 54.840 -0.284 0.000 0.805 178 L CB 1.201 43.026 42.059 -0.390 0.000 1.193 178 L HN 0.844 nan 8.230 nan 0.000 0.426 179 Q N 3.881 123.556 119.800 -0.208 0.000 2.295 179 Q HA 0.562 4.902 4.340 0.000 0.000 0.259 179 Q C -0.771 175.138 176.000 -0.152 0.000 0.966 179 Q CA -0.303 55.421 55.803 -0.133 0.000 0.763 179 Q CB 1.276 29.965 28.738 -0.081 0.000 1.283 179 Q HN 0.968 nan 8.270 nan 0.000 0.445 184 L N 0.988 122.037 121.223 -0.289 0.000 2.381 184 L HA 0.479 4.820 4.340 0.000 0.000 0.268 184 L C -0.931 175.727 176.870 -0.353 0.000 0.997 184 L CA -0.874 53.840 54.840 -0.211 0.000 0.818 184 L CB 1.776 43.767 42.059 -0.113 0.000 1.310 184 L HN -0.180 nan 8.230 nan 0.000 0.416 185 Y N 0.452 120.535 120.300 -0.362 0.000 2.352 185 Y HA 0.527 5.077 4.550 0.000 0.000 0.326 185 Y C 0.392 176.009 175.900 -0.471 0.000 1.166 185 Y CA -0.303 57.475 58.100 -0.536 0.000 1.182 185 Y CB 2.125 39.978 38.460 -1.011 0.000 1.216 185 Y HN 0.383 nan 8.280 nan 0.000 0.474 186 T N 4.586 119.154 114.554 0.024 0.000 2.886 186 T HA 0.605 4.956 4.350 0.000 0.000 0.292 186 T C -1.476 173.368 174.700 0.240 0.000 1.012 186 T CA -0.701 61.491 62.100 0.154 0.000 0.982 186 T CB 1.108 70.036 68.868 0.099 0.000 1.018 186 T HN 0.581 nan 8.240 nan 0.000 0.451 187 L N 2.674 124.076 121.223 0.298 0.000 2.393 187 L HA 0.915 5.255 4.340 0.000 0.000 0.260 187 L C -0.756 176.247 176.870 0.221 0.000 1.002 187 L CA -0.559 54.442 54.840 0.268 0.000 0.818 187 L CB 2.395 44.632 42.059 0.298 0.000 1.369 187 L HN 0.794 nan 8.230 nan 0.000 0.412 188 T N -0.218 114.488 114.554 0.252 0.000 2.908 188 T HA 0.629 4.980 4.350 0.000 0.000 0.290 188 T C -0.634 174.319 174.700 0.422 0.000 1.034 188 T CA -0.697 61.561 62.100 0.264 0.000 1.010 188 T CB 1.720 70.684 68.868 0.161 0.000 1.068 188 T HN 0.595 nan 8.240 nan 0.000 0.481 189 S N 0.931 116.872 115.700 0.402 0.000 2.521 189 S HA 0.713 5.184 4.470 0.000 0.000 0.295 189 S C -0.410 174.499 174.600 0.516 0.000 1.098 189 S CA -0.636 57.855 58.200 0.486 0.000 0.999 189 S CB 1.042 64.527 63.200 0.476 0.000 1.034 189 S HN 1.205 nan 8.310 nan 0.000 0.483 190 S N 2.884 118.825 115.700 0.402 0.000 2.578 190 S HA 0.855 5.325 4.470 0.000 0.000 0.301 190 S C -0.795 173.683 174.600 -0.203 0.000 1.091 190 S CA -0.699 57.594 58.200 0.154 0.000 1.032 190 S CB 1.591 64.938 63.200 0.245 0.000 1.064 190 S HN 0.913 nan 8.310 nan 0.000 0.508 191 V N 1.589 121.172 119.914 -0.551 0.000 2.760 191 V HA 0.694 4.815 4.120 0.000 0.000 0.309 191 V C -1.065 174.736 176.094 -0.489 0.000 1.077 191 V CA -0.150 61.693 62.300 -0.762 0.000 0.910 191 V CB 2.334 33.195 31.823 -1.602 0.000 1.008 191 V HN 1.148 nan 8.190 nan 0.000 0.424 192 T N 5.966 120.316 114.554 -0.340 0.000 2.792 192 T HA 0.721 5.072 4.350 0.000 0.000 0.280 192 T C -0.607 173.977 174.700 -0.194 0.000 0.990 192 T CA -0.317 61.648 62.100 -0.224 0.000 0.960 192 T CB 1.352 70.144 68.868 -0.126 0.000 0.939 192 T HN 1.091 nan 8.240 nan 0.000 0.439 193 V N 1.343 121.161 119.914 -0.160 0.000 3.130 193 V HA 0.803 4.923 4.120 0.000 0.000 0.310 193 V C -3.140 172.933 176.094 -0.035 0.000 1.158 193 V CA -3.444 58.798 62.300 -0.096 0.000 1.029 193 V CB 1.758 33.526 31.823 -0.091 0.000 1.057 193 V HN 0.464 nan 8.190 nan 0.000 0.436 194 P HA 0.178 nan 4.420 nan 0.000 0.267 194 P C 0.964 178.303 177.300 0.066 0.000 1.205 194 P CA 0.437 63.551 63.100 0.024 0.000 0.765 194 P CB 0.875 32.589 31.700 0.025 0.000 0.828 195 S N 0.888 116.631 115.700 0.071 0.000 2.500 195 S HA -0.098 4.372 4.470 0.000 0.000 0.239 195 S C 1.180 175.846 174.600 0.110 0.000 0.989 195 S CA 0.465 58.736 58.200 0.119 0.000 0.951 195 S CB -0.678 62.580 63.200 0.096 0.000 0.759 195 S HN 0.551 nan 8.310 nan 0.000 0.523 203 S N -0.172 115.406 115.700 -0.202 0.000 2.383 203 S HA -0.058 4.412 4.470 0.000 0.000 0.227 203 S C 0.914 175.492 174.600 -0.036 0.000 1.026 203 S CA 0.629 58.772 58.200 -0.095 0.000 0.981 203 S CB -0.225 62.948 63.200 -0.046 0.000 0.818 203 S HN 0.343 nan 8.310 nan 0.000 0.472 204 Q N 2.065 121.877 119.800 0.021 0.000 2.266 204 Q HA 0.411 4.751 4.340 0.000 0.000 0.261 204 Q C -0.297 175.786 176.000 0.139 0.000 0.985 204 Q CA -0.366 55.481 55.803 0.073 0.000 0.873 204 Q CB 1.400 30.196 28.738 0.096 0.000 1.306 204 Q HN 0.497 nan 8.270 nan 0.000 0.447 205 T N -1.974 112.662 114.554 0.135 0.000 2.907 205 T HA 0.463 4.813 4.350 0.000 0.000 0.298 205 T C 0.063 174.921 174.700 0.264 0.000 1.017 205 T CA -0.568 61.649 62.100 0.196 0.000 1.118 205 T CB 0.627 69.574 68.868 0.131 0.000 0.948 205 T HN 0.284 nan 8.240 nan 0.000 0.531 206 V N 3.039 123.165 119.914 0.353 0.000 2.443 206 V HA 0.645 4.765 4.120 0.000 0.000 0.293 206 V C 0.197 176.486 176.094 0.325 0.000 1.021 206 V CA -0.704 61.780 62.300 0.306 0.000 0.848 206 V CB 1.550 33.485 31.823 0.186 0.000 0.998 206 V HN 1.218 nan 8.190 nan 0.000 0.424 207 T N 4.272 119.003 114.554 0.294 0.000 2.886 207 T HA 0.497 4.848 4.350 0.000 0.000 0.292 207 T C -0.289 174.420 174.700 0.016 0.000 1.012 207 T CA -0.479 61.722 62.100 0.169 0.000 0.982 207 T CB 1.049 69.971 68.868 0.089 0.000 1.018 207 T HN 1.015 nan 8.240 nan 0.000 0.451 208 c N 4.118 122.520 118.600 -0.330 0.000 2.365 208 c HA 0.785 5.356 4.570 0.000 0.000 0.351 208 c C -0.093 173.716 174.090 -0.469 0.000 1.240 208 c CA -0.949 54.855 56.329 -0.876 0.000 2.062 208 c CB -0.945 40.628 42.510 -1.562 0.000 2.387 208 c HN 0.938 nan 8.230 nan 0.000 0.537 209 N N 1.857 120.296 118.700 -0.436 0.000 2.446 209 N HA 0.587 5.327 4.740 0.000 0.000 0.265 209 N C -1.142 174.214 175.510 -0.256 0.000 0.975 209 N CA -0.491 52.404 53.050 -0.257 0.000 0.928 209 N CB 1.808 40.194 38.487 -0.169 0.000 1.160 209 N HN 0.639 nan 8.380 nan 0.000 0.495 210 V N 1.130 120.918 119.914 -0.211 0.000 2.448 210 V HA 0.833 4.953 4.120 0.000 0.000 0.295 210 V C -0.239 175.770 176.094 -0.141 0.000 1.025 210 V CA -0.787 61.397 62.300 -0.195 0.000 0.859 210 V CB 1.242 32.940 31.823 -0.209 0.000 0.988 210 V HN 0.780 nan 8.190 nan 0.000 0.431 211 A N 3.158 125.902 122.820 -0.127 0.000 2.355 211 A HA 0.745 5.065 4.320 0.000 0.000 0.317 211 A C -0.804 176.750 177.584 -0.051 0.000 1.094 211 A CA -0.515 51.473 52.037 -0.082 0.000 0.764 211 A CB 1.120 20.074 19.000 -0.077 0.000 1.230 211 A HN 0.980 nan 8.150 nan 0.000 0.448 212 H N 4.149 123.130 119.070 -0.150 0.000 2.953 212 H HA 0.292 4.849 4.556 0.000 0.000 0.290 212 H C -2.375 172.898 175.328 -0.092 0.000 1.113 212 H CA -1.856 54.100 56.048 -0.153 0.000 1.454 212 H CB 1.917 31.584 29.762 -0.158 0.000 1.525 212 H HN 0.381 nan 8.280 nan 0.000 0.505 213 P HA -0.105 nan 4.420 nan 0.000 0.216 213 P C 1.458 178.595 177.300 -0.272 0.000 1.153 213 P CA 1.621 64.597 63.100 -0.207 0.000 0.848 213 P CB 0.207 31.809 31.700 -0.164 0.000 0.787 214 A N 0.286 122.825 122.820 -0.469 0.000 1.948 214 A HA -0.208 4.112 4.320 0.000 0.000 0.220 214 A C 2.166 179.613 177.584 -0.228 0.000 1.177 214 A CA 2.549 54.362 52.037 -0.374 0.000 0.636 214 A CB -1.500 17.230 19.000 -0.449 0.000 0.815 214 A HN 0.382 nan 8.150 nan 0.000 0.449 215 S N -2.328 113.238 115.700 -0.223 0.000 2.554 215 S HA 0.305 4.775 4.470 0.000 0.000 0.226 215 S C 0.516 175.120 174.600 0.008 0.000 0.980 215 S CA 0.727 58.937 58.200 0.017 0.000 0.939 215 S CB -0.271 63.070 63.200 0.234 0.000 0.832 215 S HN 0.793 nan 8.310 nan 0.000 0.486 216 S N 1.150 116.822 115.700 -0.047 0.000 3.614 216 S HA -0.132 4.338 4.470 0.000 0.000 0.360 216 S C 0.122 174.717 174.600 -0.007 0.000 1.023 216 S CA 0.957 59.138 58.200 -0.032 0.000 1.114 216 S CB -2.321 60.865 63.200 -0.024 0.000 0.907 216 S HN 0.778 nan 8.310 nan 0.000 0.470 217 T N 2.285 116.847 114.554 0.013 0.000 2.875 217 T HA 0.523 4.873 4.350 0.000 0.000 0.284 217 T C 0.125 174.817 174.700 -0.014 0.000 0.995 217 T CA -0.460 61.650 62.100 0.017 0.000 1.060 217 T CB 1.185 70.088 68.868 0.058 0.000 0.967 217 T HN 0.054 nan 8.240 nan 0.000 0.476 218 K N 3.232 123.614 120.400 -0.029 0.000 2.790 218 K HA 0.379 4.699 4.320 0.000 0.000 0.253 218 K C -1.728 174.841 176.600 -0.053 0.000 1.082 218 K CA -0.293 55.967 56.287 -0.046 0.000 1.067 218 K CB 1.331 33.807 32.500 -0.041 0.000 1.284 218 K HN 0.421 nan 8.250 nan 0.000 0.529 219 V N 2.923 122.793 119.914 -0.073 0.000 2.555 219 V HA 0.409 4.529 4.120 0.000 0.000 0.302 219 V C -0.362 175.675 176.094 -0.095 0.000 1.038 219 V CA -0.880 61.374 62.300 -0.076 0.000 0.887 219 V CB 1.966 33.739 31.823 -0.085 0.000 0.991 219 V HN 0.477 nan 8.190 nan 0.000 0.434 220 D N 3.480 123.836 120.400 -0.074 0.000 2.192 220 D HA 0.519 5.159 4.640 0.000 0.000 0.246 220 D C -0.425 175.840 176.300 -0.059 0.000 1.042 220 D CA -0.571 53.381 54.000 -0.079 0.000 0.847 220 D CB 2.304 43.074 40.800 -0.049 0.000 1.186 220 D HN 0.357 nan 8.370 nan 0.000 0.461 221 K N 1.564 121.920 120.400 -0.073 0.000 2.535 221 K HA 0.202 4.522 4.320 0.000 0.000 0.253 221 K C -0.781 175.834 176.600 0.026 0.000 0.953 221 K CA -0.646 55.628 56.287 -0.022 0.000 0.863 221 K CB 1.083 33.562 32.500 -0.033 0.000 1.111 221 K HN 0.124 nan 8.250 nan 0.000 0.431 222 K N 5.678 126.121 120.400 0.072 0.000 2.322 222 K HA 0.205 4.525 4.320 0.000 0.000 0.283 222 K C 0.021 176.732 176.600 0.186 0.000 1.042 222 K CA -0.545 55.820 56.287 0.131 0.000 0.958 222 K CB 0.460 33.030 32.500 0.117 0.000 0.984 222 K HN 0.510 nan 8.250 nan 0.000 0.473 227 P HA 0.297 nan 4.420 nan 0.000 0.264 227 P C -0.295 177.071 177.300 0.110 0.000 1.183 227 P CA 0.137 63.309 63.100 0.121 0.000 0.763 227 P CB 0.284 31.902 31.700 -0.136 0.000 0.807 228 R N 0.000 120.578 120.500 0.131 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.153 56.100 0.088 0.000 0.921 228 R CB 0.000 30.355 30.300 0.092 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535