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 2ajz_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 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.459 56.400 0.098 0.000 0.976 1 E CB 0.000 29.796 29.700 0.160 0.000 0.812 2 V N 1.311 121.310 119.914 0.141 0.000 2.567 2 V HA 0.415 4.659 4.120 0.206 0.000 0.289 2 V C -0.418 175.762 176.094 0.143 0.000 1.049 2 V CA -0.088 62.223 62.300 0.018 0.000 0.969 2 V CB 0.991 32.523 31.823 -0.485 0.000 0.995 2 V HN 0.437 nan 8.190 nan 0.000 0.471 3 K N 4.059 124.503 120.400 0.074 0.000 2.468 3 K HA 0.755 5.198 4.320 0.206 0.000 0.252 3 K C -1.875 174.758 176.600 0.056 0.000 0.932 3 K CA -0.719 55.620 56.287 0.086 0.000 0.794 3 K CB 2.193 34.731 32.500 0.062 0.000 1.241 3 K HN 0.318 nan 8.250 nan 0.000 0.428 4 L N 1.056 122.318 121.223 0.065 0.000 2.365 4 L HA 0.527 4.990 4.340 0.206 0.000 0.273 4 L C -0.495 176.387 176.870 0.021 0.000 1.000 4 L CA -0.346 54.509 54.840 0.025 0.000 0.819 4 L CB 2.096 44.168 42.059 0.022 0.000 1.284 4 L HN 0.586 nan 8.230 nan 0.000 0.418 5 S N 1.359 117.049 115.700 -0.017 0.000 2.733 5 S HA 0.603 5.196 4.470 0.206 0.000 0.294 5 S C -0.924 173.661 174.600 -0.025 0.000 1.149 5 S CA -0.660 57.537 58.200 -0.005 0.000 1.034 5 S CB 0.605 63.807 63.200 0.003 0.000 1.015 5 S HN 0.582 nan 8.310 nan 0.000 0.486 6 E N 2.066 122.268 120.200 0.003 0.000 2.331 6 E HA 0.587 5.061 4.350 0.206 0.000 0.272 6 E C -0.240 176.380 176.600 0.034 0.000 1.036 6 E CA -0.311 56.119 56.400 0.050 0.000 0.864 6 E CB 1.247 31.027 29.700 0.134 0.000 1.035 6 E HN 0.571 nan 8.360 nan 0.000 0.408 7 S N 0.487 116.209 115.700 0.037 0.000 2.564 7 S HA 0.936 5.529 4.470 0.206 0.000 0.274 7 S C -0.176 174.420 174.600 -0.008 0.000 1.124 7 S CA -0.414 57.790 58.200 0.007 0.000 0.869 7 S CB 2.050 65.253 63.200 0.006 0.000 1.105 7 S HN 0.854 nan 8.310 nan 0.000 0.472 8 G N 0.738 109.517 108.800 -0.036 0.000 2.350 8 G HA2 0.456 4.539 3.960 0.206 0.000 0.305 8 G HA3 0.456 4.539 3.960 0.206 0.000 0.305 8 G C -3.590 171.262 174.900 -0.081 0.000 1.479 8 G CA -0.891 44.171 45.100 -0.064 0.000 0.949 8 G HN 0.716 nan 8.290 nan 0.000 0.651 9 P HA 0.322 nan 4.420 nan 0.000 0.267 9 P C 1.069 178.310 177.300 -0.097 0.000 1.209 9 P CA 0.610 63.658 63.100 -0.086 0.000 0.763 9 P CB 1.076 32.730 31.700 -0.077 0.000 0.816 10 G N 2.181 110.924 108.800 -0.096 0.000 2.920 10 G HA2 0.149 4.233 3.960 0.206 0.000 0.208 10 G HA3 0.149 4.233 3.960 0.206 0.000 0.208 10 G C -0.134 174.715 174.900 -0.085 0.000 1.159 10 G CA 0.296 45.338 45.100 -0.097 0.000 0.784 10 G HN 0.429 nan 8.290 nan 0.000 0.535 11 L N 0.554 121.739 121.223 -0.064 0.000 2.438 11 L HA 0.733 5.196 4.340 0.206 0.000 0.270 11 L C -1.238 175.627 176.870 -0.009 0.000 0.972 11 L CA -1.063 53.763 54.840 -0.022 0.000 0.831 11 L CB 2.454 44.519 42.059 0.009 0.000 1.273 11 L HN -0.164 nan 8.230 nan 0.000 0.405 12 V N 4.389 124.310 119.914 0.011 0.000 2.709 12 V HA 0.515 4.758 4.120 0.206 0.000 0.308 12 V C -0.464 175.651 176.094 0.035 0.000 1.062 12 V CA -0.979 61.324 62.300 0.004 0.000 0.901 12 V CB 2.285 34.090 31.823 -0.030 0.000 1.003 12 V HN 0.689 nan 8.190 nan 0.000 0.425 13 K N 5.106 125.521 120.400 0.026 0.000 2.218 13 K HA 0.398 4.842 4.320 0.206 0.000 0.276 13 K C -2.529 174.085 176.600 0.023 0.000 1.022 13 K CA -1.527 54.781 56.287 0.033 0.000 0.946 13 K CB 0.787 33.300 32.500 0.022 0.000 1.000 13 K HN 0.390 nan 8.250 nan 0.000 0.468 14 P HA -0.144 nan 4.420 nan 0.000 0.267 14 P C 0.309 177.614 177.300 0.009 0.000 1.200 14 P CA 0.512 63.626 63.100 0.023 0.000 0.772 14 P CB 1.007 32.723 31.700 0.027 0.000 0.855 15 S N -0.634 115.068 115.700 0.004 0.000 2.154 15 S HA -0.187 4.406 4.470 0.206 0.000 0.247 15 S C 0.398 174.989 174.600 -0.015 0.000 1.170 15 S CA 0.638 58.835 58.200 -0.005 0.000 1.419 15 S CB -1.986 61.211 63.200 -0.005 0.000 1.768 15 S HN 0.613 nan 8.310 nan 0.000 0.587 16 Q N 1.072 120.863 119.800 -0.016 0.000 2.308 16 Q HA 0.623 5.087 4.340 0.206 0.000 0.207 16 Q C -0.073 175.901 176.000 -0.043 0.000 1.035 16 Q CA 0.141 55.927 55.803 -0.028 0.000 1.008 16 Q CB 1.052 29.774 28.738 -0.026 0.000 1.168 16 Q HN 0.412 nan 8.270 nan 0.000 0.565 17 S N 0.411 116.077 115.700 -0.058 0.000 2.480 17 S HA 0.390 4.983 4.470 0.206 0.000 0.286 17 S C -1.024 173.514 174.600 -0.103 0.000 1.180 17 S CA -0.677 57.475 58.200 -0.080 0.000 1.075 17 S CB 0.402 63.553 63.200 -0.081 0.000 0.996 17 S HN 0.356 nan 8.310 nan 0.000 0.487 18 L N 4.626 125.768 121.223 -0.136 0.000 2.325 18 L HA 0.726 5.189 4.340 0.206 0.000 0.279 18 L C -0.599 176.132 176.870 -0.231 0.000 1.054 18 L CA 0.469 55.194 54.840 -0.191 0.000 0.804 18 L CB 1.624 43.537 42.059 -0.244 0.000 1.200 18 L HN 0.564 nan 8.230 nan 0.000 0.436 19 S N 5.451 121.010 115.700 -0.235 0.000 2.720 19 S HA 0.686 5.279 4.470 0.206 0.000 0.278 19 S C -0.943 173.522 174.600 -0.225 0.000 1.172 19 S CA -0.516 57.549 58.200 -0.225 0.000 1.019 19 S CB 0.843 63.953 63.200 -0.150 0.000 1.049 19 S HN 0.575 nan 8.310 nan 0.000 0.483 20 L N 2.193 123.230 121.223 -0.310 0.000 2.341 20 L HA 0.723 5.187 4.340 0.206 0.000 0.267 20 L C -0.161 176.665 176.870 -0.074 0.000 1.009 20 L CA -0.708 53.980 54.840 -0.253 0.000 0.819 20 L CB 2.387 44.173 42.059 -0.455 0.000 1.323 20 L HN 0.446 nan 8.230 nan 0.000 0.425 21 T N -0.036 114.565 114.554 0.078 0.000 2.863 21 T HA 0.348 4.821 4.350 0.206 0.000 0.285 21 T C -1.175 173.547 174.700 0.038 0.000 1.009 21 T CA -0.409 61.743 62.100 0.087 0.000 0.989 21 T CB 1.811 70.749 68.868 0.117 0.000 1.004 21 T HN 0.618 nan 8.240 nan 0.000 0.455 22 c N 3.386 121.842 118.600 -0.241 0.000 2.344 22 c HA 0.646 5.339 4.570 0.206 0.000 0.326 22 c C 0.091 173.970 174.090 -0.351 0.000 1.201 22 c CA -0.302 55.788 56.329 -0.400 0.000 1.410 22 c CB -0.694 41.209 42.510 -1.013 0.000 2.070 22 c HN 0.930 nan 8.230 nan 0.000 0.445 23 T N 5.843 120.297 114.554 -0.167 0.000 2.733 23 T HA 0.440 4.913 4.350 0.206 0.000 0.294 23 T C 0.068 174.743 174.700 -0.041 0.000 0.956 23 T CA -0.183 61.862 62.100 -0.091 0.000 0.987 23 T CB 0.899 69.742 68.868 -0.042 0.000 0.920 23 T HN 0.590 nan 8.240 nan 0.000 0.470 24 V N 4.002 123.914 119.914 -0.002 0.000 2.716 24 V HA 0.789 5.033 4.120 0.206 0.000 0.304 24 V C 0.619 176.729 176.094 0.026 0.000 1.053 24 V CA -0.754 61.563 62.300 0.029 0.000 0.984 24 V CB 1.669 33.534 31.823 0.070 0.000 1.021 24 V HN 1.078 nan 8.190 nan 0.000 0.467 25 T N -0.617 113.956 114.554 0.031 0.000 2.923 25 T HA 0.644 5.117 4.350 0.206 0.000 0.311 25 T C 0.498 175.225 174.700 0.045 0.000 1.183 25 T CA 0.252 62.371 62.100 0.033 0.000 1.020 25 T CB 1.667 70.551 68.868 0.027 0.000 1.165 25 T HN 1.871 nan 8.240 nan 0.000 0.482 26 G N 0.412 109.243 108.800 0.051 0.000 2.199 26 G HA2 -0.197 3.887 3.960 0.206 0.000 0.254 26 G HA3 -0.197 3.887 3.960 0.206 0.000 0.254 26 G C -0.280 174.707 174.900 0.144 0.000 0.982 26 G CA 0.476 45.619 45.100 0.071 0.000 0.632 26 G HN 1.335 nan 8.290 nan 0.000 0.529 27 Y N 0.351 120.606 120.300 -0.074 0.000 2.521 27 Y HA 0.594 5.267 4.550 0.205 0.000 0.332 27 Y C -0.100 175.760 175.900 -0.066 0.000 1.121 27 Y CA -0.401 57.642 58.100 -0.095 0.000 1.037 27 Y CB 1.647 39.991 38.460 -0.195 0.000 1.330 27 Y HN 0.435 nan 8.280 nan 0.000 0.452 28 S N 4.711 120.147 115.700 -0.440 0.000 2.548 28 S HA 0.264 4.857 4.470 0.206 0.000 0.277 28 S C 1.105 175.592 174.600 -0.188 0.000 1.315 28 S CA -0.246 57.786 58.200 -0.280 0.000 1.050 28 S CB 0.080 63.095 63.200 -0.308 0.000 0.918 28 S HN 0.688 nan 8.310 nan 0.000 0.497 29 I N 2.572 123.101 120.570 -0.067 0.000 3.578 29 I HA 0.152 4.445 4.170 0.206 0.000 0.295 29 I C 1.320 177.410 176.117 -0.046 0.000 1.280 29 I CA 0.400 61.678 61.300 -0.036 0.000 1.347 29 I CB -0.612 37.383 38.000 -0.007 0.000 1.051 29 I HN 0.662 nan 8.210 nan 0.000 0.460 30 T N -0.140 114.378 114.554 -0.059 0.000 3.406 30 T HA 0.220 4.693 4.350 0.206 0.000 0.244 30 T C 0.643 175.309 174.700 -0.057 0.000 0.949 30 T CA 0.015 62.087 62.100 -0.047 0.000 0.926 30 T CB -1.306 67.537 68.868 -0.042 0.000 1.089 30 T HN 0.501 nan 8.240 nan 0.000 0.604 31 T N -1.148 113.384 114.554 -0.037 0.000 2.952 31 T HA 0.436 4.909 4.350 0.206 0.000 0.286 31 T C 0.262 174.941 174.700 -0.036 0.000 1.024 31 T CA -0.987 61.101 62.100 -0.020 0.000 1.029 31 T CB 1.217 70.142 68.868 0.096 0.000 1.094 31 T HN 0.042 nan 8.240 nan 0.000 0.515 32 N N 0.473 119.081 118.700 -0.154 0.000 2.906 32 N HA 0.129 4.993 4.740 0.206 0.000 0.282 32 N C -1.547 173.778 175.510 -0.307 0.000 1.293 32 N CA -0.201 52.727 53.050 -0.203 0.000 1.059 32 N CB -1.021 37.338 38.487 -0.213 0.000 1.388 32 N HN 0.525 nan 8.380 nan 0.000 0.533 33 Y N -0.402 119.857 120.300 -0.069 0.000 2.446 33 Y HA 0.647 5.324 4.550 0.211 0.000 0.338 33 Y C 0.711 176.488 175.900 -0.206 0.000 1.055 33 Y CA -1.084 56.953 58.100 -0.105 0.000 1.101 33 Y CB 1.431 39.855 38.460 -0.061 0.000 1.221 33 Y HN 0.111 nan 8.280 nan 0.000 0.460 34 A N 1.069 123.821 122.820 -0.113 0.000 2.275 34 A HA 0.813 5.256 4.320 0.206 0.000 0.282 34 A C 0.134 177.599 177.584 -0.199 0.000 1.275 34 A CA 0.551 52.339 52.037 -0.415 0.000 0.842 34 A CB 0.394 18.907 19.000 -0.811 0.000 1.280 34 A HN 0.966 nan 8.150 nan 0.000 0.508 35 T N -4.550 109.953 114.554 -0.084 0.000 2.820 35 T HA 0.363 4.837 4.350 0.206 0.000 0.326 35 T C -2.034 172.618 174.700 -0.080 0.000 1.856 35 T CA -0.582 61.552 62.100 0.056 0.000 1.023 35 T CB -0.427 68.517 68.868 0.127 0.000 1.810 35 T HN 0.802 nan 8.240 nan 0.000 0.514 36 W N 1.337 122.726 121.300 0.147 0.000 2.587 36 W HA 0.840 5.610 4.660 0.183 0.000 0.324 36 W C -0.202 176.345 176.519 0.046 0.000 1.040 36 W CA -0.749 56.672 57.345 0.127 0.000 1.222 36 W CB 1.656 31.191 29.460 0.125 0.000 1.381 36 W HN 0.741 nan 8.180 nan 0.000 0.483 37 I N 3.214 124.001 120.570 0.361 0.000 2.969 37 I HA 0.567 4.860 4.170 0.206 0.000 0.307 37 I C -0.465 175.779 176.117 0.210 0.000 1.149 37 I CA -1.567 59.892 61.300 0.266 0.000 1.008 37 I CB 2.565 40.762 38.000 0.329 0.000 1.232 37 I HN 0.421 nan 8.210 nan 0.000 0.435 38 R N 2.874 123.362 120.500 -0.020 0.000 2.808 38 R HA 0.664 5.127 4.340 0.206 0.000 0.272 38 R C -1.456 174.658 176.300 -0.310 0.000 0.995 38 R CA -0.988 54.903 56.100 -0.349 0.000 0.917 38 R CB 2.126 31.832 30.300 -0.990 0.000 1.217 38 R HN 0.553 nan 8.270 nan 0.000 0.471 39 Q N 2.078 121.705 119.800 -0.288 0.000 2.309 39 Q HA 0.345 4.808 4.340 0.206 0.000 0.270 39 Q C -1.533 174.355 176.000 -0.185 0.000 1.023 39 Q CA -0.696 55.018 55.803 -0.149 0.000 0.758 39 Q CB 1.143 29.948 28.738 0.111 0.000 1.247 39 Q HN 0.504 nan 8.270 nan 0.000 0.455 40 F N 3.544 123.514 119.950 0.033 0.000 2.403 40 F HA 0.374 5.040 4.527 0.232 0.000 0.320 40 F C -1.728 174.103 175.800 0.051 0.000 1.176 40 F CA -2.085 55.935 58.000 0.033 0.000 1.206 40 F CB 0.085 39.107 39.000 0.037 0.000 1.235 40 F HN 0.476 nan 8.300 nan 0.000 0.565 41 P HA 0.248 nan 4.420 nan 0.000 0.271 41 P C 0.414 177.813 177.300 0.165 0.000 1.233 41 P CA 0.853 64.063 63.100 0.183 0.000 0.764 41 P CB 0.592 32.391 31.700 0.164 0.000 0.825 42 G N 3.319 112.199 108.800 0.133 0.000 2.296 42 G HA2 -0.201 3.882 3.960 0.206 0.000 0.188 42 G HA3 -0.201 3.882 3.960 0.206 0.000 0.188 42 G C 0.559 175.526 174.900 0.112 0.000 1.000 42 G CA -0.009 45.155 45.100 0.108 0.000 0.672 42 G HN 0.437 nan 8.290 nan 0.000 0.483 43 N N -0.652 118.129 118.700 0.134 0.000 2.925 43 N HA -0.148 4.715 4.740 0.206 0.000 0.244 43 N C 0.410 176.000 175.510 0.133 0.000 1.000 43 N CA 1.740 54.859 53.050 0.116 0.000 0.895 43 N CB -0.934 37.599 38.487 0.076 0.000 1.119 43 N HN 0.900 nan 8.380 nan 0.000 0.569 44 K N 1.430 121.949 120.400 0.199 0.000 2.416 44 K HA 0.190 4.633 4.320 0.206 0.000 0.283 44 K C -0.086 176.662 176.600 0.246 0.000 1.037 44 K CA 0.101 56.527 56.287 0.232 0.000 0.995 44 K CB 0.343 33.014 32.500 0.285 0.000 0.938 44 K HN 0.142 nan 8.250 nan 0.000 0.475 45 L N 3.947 125.275 121.223 0.175 0.000 2.289 45 L HA 0.343 4.806 4.340 0.206 0.000 0.285 45 L C 0.074 177.052 176.870 0.181 0.000 1.049 45 L CA -0.287 54.636 54.840 0.138 0.000 0.804 45 L CB 1.426 43.563 42.059 0.130 0.000 1.195 45 L HN 0.704 nan 8.230 nan 0.000 0.428 46 E N 2.263 122.541 120.200 0.130 0.000 2.248 46 E HA 0.168 4.641 4.350 0.206 0.000 0.267 46 E C -1.763 174.976 176.600 0.232 0.000 0.877 46 E CA -0.835 55.687 56.400 0.203 0.000 0.759 46 E CB 1.687 31.525 29.700 0.229 0.000 1.182 46 E HN 0.494 nan 8.360 nan 0.000 0.418 47 W N 6.521 127.877 121.300 0.095 0.000 2.311 47 W HA 0.216 4.996 4.660 0.201 0.000 0.310 47 W C 0.092 176.680 176.519 0.114 0.000 1.274 47 W CA -0.108 57.286 57.345 0.082 0.000 1.215 47 W CB 0.747 30.229 29.460 0.035 0.000 1.227 47 W HN 0.689 nan 8.180 nan 0.000 0.523 48 M N 4.488 123.799 119.600 -0.482 0.000 2.718 48 M HA 0.384 4.987 4.480 0.206 0.000 0.259 48 M C 0.983 176.788 176.300 -0.826 0.000 1.240 48 M CA 1.037 56.063 55.300 -0.456 0.000 1.210 48 M CB 0.171 32.714 32.600 -0.096 0.000 1.281 48 M HN 0.565 nan 8.290 nan 0.000 0.515 49 G N -0.267 107.935 108.800 -0.997 0.000 2.313 49 G HA2 0.405 4.488 3.960 0.206 0.000 0.296 49 G HA3 0.405 4.488 3.960 0.206 0.000 0.296 49 G C -2.381 172.445 174.900 -0.123 0.000 1.356 49 G CA -0.725 43.967 45.100 -0.679 0.000 0.833 49 G HN 0.285 nan 8.290 nan 0.000 0.552 50 Y N -1.491 118.791 120.300 -0.031 0.000 2.624 50 Y HA 0.832 5.502 4.550 0.200 0.000 0.334 50 Y C -1.544 174.341 175.900 -0.024 0.000 1.155 50 Y CA -1.937 56.183 58.100 0.033 0.000 1.046 50 Y CB 1.244 39.745 38.460 0.068 0.000 1.316 50 Y HN 0.930 nan 8.280 nan 0.000 0.457 51 I N 3.199 123.942 120.570 0.288 0.000 2.509 51 I HA 0.732 5.025 4.170 0.206 0.000 0.293 51 I C -1.143 175.057 176.117 0.139 0.000 1.020 51 I CA -0.970 60.430 61.300 0.167 0.000 1.088 51 I CB 1.504 39.560 38.000 0.093 0.000 1.267 51 I HN 0.911 nan 8.210 nan 0.000 0.430 52 R N 4.373 124.966 120.500 0.155 0.000 2.673 52 R HA 0.435 4.898 4.340 0.206 0.000 0.281 52 R C -0.127 176.190 176.300 0.027 0.000 0.991 52 R CA -0.159 55.974 56.100 0.055 0.000 0.896 52 R CB 1.871 32.203 30.300 0.052 0.000 1.201 52 R HN 0.771 nan 8.270 nan 0.000 0.457 53 S N 1.430 117.124 115.700 -0.011 0.000 3.521 53 S HA -0.232 4.361 4.470 0.206 0.000 0.328 53 S C 0.424 175.024 174.600 -0.000 0.000 1.165 53 S CA 1.189 59.379 58.200 -0.015 0.000 0.941 53 S CB -1.424 61.766 63.200 -0.017 0.000 0.951 53 S HN 0.949 nan 8.310 nan 0.000 0.539 54 S N -3.140 112.563 115.700 0.006 0.000 2.450 54 S HA -0.314 4.279 4.470 0.206 0.000 0.248 54 S C 0.910 175.533 174.600 0.039 0.000 1.240 54 S CA 1.869 60.083 58.200 0.025 0.000 1.532 54 S CB -1.522 61.690 63.200 0.020 0.000 1.941 54 S HN 1.902 nan 8.310 nan 0.000 0.623 55 V N -2.258 117.675 119.914 0.031 0.000 3.337 55 V HA 0.567 4.811 4.120 0.206 0.000 0.307 55 V C -0.067 176.042 176.094 0.024 0.000 1.505 55 V CA -0.283 62.036 62.300 0.032 0.000 1.072 55 V CB 0.274 32.111 31.823 0.024 0.000 0.929 55 V HN 0.429 nan 8.190 nan 0.000 0.455 56 I N 3.050 123.640 120.570 0.033 0.000 2.355 56 I HA 0.618 4.911 4.170 0.206 0.000 0.288 56 I C 0.041 176.150 176.117 -0.014 0.000 0.999 56 I CA -0.144 61.172 61.300 0.026 0.000 1.163 56 I CB 1.930 39.982 38.000 0.086 0.000 1.316 56 I HN 0.391 nan 8.210 nan 0.000 0.454 57 T N 3.419 117.870 114.554 -0.171 0.000 2.861 57 T HA 0.672 5.145 4.350 0.206 0.000 0.287 57 T C -0.406 173.841 174.700 -0.755 0.000 1.003 57 T CA -1.060 60.772 62.100 -0.446 0.000 0.977 57 T CB 2.195 70.823 68.868 -0.400 0.000 0.996 57 T HN 0.311 nan 8.240 nan 0.000 0.448 58 R N 1.485 121.333 120.500 -1.087 0.000 2.807 58 R HA 0.665 5.129 4.340 0.206 0.000 0.276 58 R C -1.527 174.260 176.300 -0.855 0.000 0.979 58 R CA -0.737 54.862 56.100 -0.834 0.000 0.928 58 R CB 1.686 31.572 30.300 -0.690 0.000 1.191 58 R HN 0.763 nan 8.270 nan 0.000 0.471 59 Y N -0.683 119.532 120.300 -0.141 0.000 2.638 59 Y HA 0.323 4.993 4.550 0.201 0.000 0.339 59 Y C 0.431 176.264 175.900 -0.112 0.000 1.084 59 Y CA -1.254 56.692 58.100 -0.257 0.000 1.068 59 Y CB 1.133 39.500 38.460 -0.156 0.000 1.294 59 Y HN 0.388 nan 8.280 nan 0.000 0.480 60 N N 2.412 121.096 118.700 -0.026 0.000 2.411 60 N HA 0.177 5.040 4.740 0.206 0.000 0.259 60 N C -2.081 173.527 175.510 0.163 0.000 1.103 60 N CA -1.766 51.392 53.050 0.180 0.000 0.954 60 N CB 1.295 39.848 38.487 0.110 0.000 1.085 60 N HN 0.293 nan 8.380 nan 0.000 0.485 61 P HA -0.204 nan 4.420 nan 0.000 0.218 61 P C 1.250 178.605 177.300 0.092 0.000 1.154 61 P CA 1.642 64.817 63.100 0.126 0.000 0.872 61 P CB 0.121 31.892 31.700 0.119 0.000 0.790 62 S N -1.089 114.673 115.700 0.103 0.000 2.442 62 S HA -0.104 4.489 4.470 0.206 0.000 0.236 62 S C 1.711 176.347 174.600 0.060 0.000 1.007 62 S CA 0.991 59.240 58.200 0.082 0.000 0.965 62 S CB -1.490 61.770 63.200 0.101 0.000 0.773 62 S HN 0.132 nan 8.310 nan 0.000 0.504 63 L N 0.308 121.559 121.223 0.046 0.000 2.599 63 L HA 0.214 4.677 4.340 0.206 0.000 0.230 63 L C 1.161 178.018 176.870 -0.020 0.000 1.141 63 L CA 0.024 54.869 54.840 0.010 0.000 0.877 63 L CB -0.635 41.407 42.059 -0.027 0.000 1.009 63 L HN 0.263 nan 8.230 nan 0.000 0.447 64 K N -0.098 120.301 120.400 -0.000 0.000 1.941 64 K HA -0.279 4.165 4.320 0.206 0.000 0.187 64 K C 0.862 177.436 176.600 -0.043 0.000 1.490 64 K CA 1.520 57.803 56.287 -0.008 0.000 0.446 64 K CB -1.314 31.181 32.500 -0.009 0.000 0.688 64 K HN 0.333 nan 8.250 nan 0.000 0.803 65 S N 1.270 116.941 115.700 -0.050 0.000 2.561 65 S HA 0.155 4.748 4.470 0.206 0.000 0.245 65 S C 0.820 175.356 174.600 -0.105 0.000 1.001 65 S CA 0.038 58.194 58.200 -0.074 0.000 1.002 65 S CB -0.042 63.135 63.200 -0.037 0.000 0.805 65 S HN 0.496 nan 8.310 nan 0.000 0.458 66 R N 0.595 121.024 120.500 -0.118 0.000 2.397 66 R HA 0.477 4.941 4.340 0.206 0.000 0.241 66 R C 0.240 176.432 176.300 -0.181 0.000 0.914 66 R CA -0.346 55.682 56.100 -0.120 0.000 1.071 66 R CB -0.124 30.129 30.300 -0.078 0.000 1.116 66 R HN 0.509 nan 8.270 nan 0.000 0.524 67 I N 0.941 121.341 120.570 -0.283 0.000 2.412 67 I HA 0.304 4.597 4.170 0.206 0.000 0.296 67 I C -1.157 174.589 176.117 -0.618 0.000 0.987 67 I CA -0.616 60.430 61.300 -0.422 0.000 1.180 67 I CB 1.981 39.685 38.000 -0.494 0.000 1.340 67 I HN 0.066 nan 8.210 nan 0.000 0.455 68 S N 7.754 123.203 115.700 -0.419 0.000 2.677 68 S HA 0.594 5.188 4.470 0.206 0.000 0.283 68 S C -1.007 173.578 174.600 -0.023 0.000 1.159 68 S CA -0.601 57.450 58.200 -0.248 0.000 1.001 68 S CB 0.945 64.072 63.200 -0.121 0.000 1.032 68 S HN 0.518 nan 8.310 nan 0.000 0.487 69 I N 4.986 125.700 120.570 0.241 0.000 2.382 69 I HA 0.403 4.696 4.170 0.206 0.000 0.286 69 I C 0.368 176.688 176.117 0.338 0.000 1.002 69 I CA -0.320 61.196 61.300 0.359 0.000 1.135 69 I CB 1.875 40.185 38.000 0.516 0.000 1.288 69 I HN 0.721 nan 8.210 nan 0.000 0.448 70 T N 2.426 117.198 114.554 0.363 0.000 2.858 70 T HA 0.785 5.259 4.350 0.206 0.000 0.285 70 T C -0.680 174.314 174.700 0.491 0.000 1.052 70 T CA -0.779 61.533 62.100 0.353 0.000 1.009 70 T CB 2.234 71.270 68.868 0.280 0.000 1.241 70 T HN 0.641 nan 8.240 nan 0.000 0.542 71 Q N -0.452 119.609 119.800 0.434 0.000 2.693 71 Q HA 0.684 5.147 4.340 0.206 0.000 0.306 71 Q C -2.190 174.067 176.000 0.429 0.000 0.969 71 Q CA -0.962 55.082 55.803 0.401 0.000 0.757 71 Q CB 1.861 30.739 28.738 0.233 0.000 1.494 71 Q HN 0.576 nan 8.270 nan 0.000 0.459 72 D N -0.349 120.254 120.400 0.339 0.000 2.375 72 D HA 0.261 5.024 4.640 0.206 0.000 0.241 72 D C -0.243 176.150 176.300 0.155 0.000 1.361 72 D CA -0.296 53.874 54.000 0.283 0.000 0.995 72 D CB 1.747 42.804 40.800 0.428 0.000 1.312 72 D HN 0.599 nan 8.370 nan 0.000 0.576 73 T N 0.631 115.250 114.554 0.108 0.000 2.788 73 T HA -0.163 4.310 4.350 0.206 0.000 0.268 73 T C 1.953 176.685 174.700 0.053 0.000 1.044 73 T CA 1.766 63.904 62.100 0.063 0.000 1.139 73 T CB -0.069 68.824 68.868 0.042 0.000 0.867 73 T HN 0.507 nan 8.240 nan 0.000 0.454 74 S N 1.946 117.684 115.700 0.063 0.000 2.368 74 S HA -0.136 4.457 4.470 0.206 0.000 0.225 74 S C 1.831 176.462 174.600 0.052 0.000 1.030 74 S CA 1.002 59.232 58.200 0.050 0.000 0.999 74 S CB -0.299 62.932 63.200 0.051 0.000 0.844 74 S HN 0.555 nan 8.310 nan 0.000 0.459 75 K N 0.566 121.011 120.400 0.075 0.000 2.379 75 K HA 0.235 4.678 4.320 0.206 0.000 0.194 75 K C 0.301 176.930 176.600 0.048 0.000 1.031 75 K CA 0.334 56.662 56.287 0.069 0.000 1.037 75 K CB -0.130 32.433 32.500 0.105 0.000 0.824 75 K HN 0.419 nan 8.250 nan 0.000 0.516 76 N N 2.422 121.151 118.700 0.048 0.000 2.756 76 N HA -0.168 4.696 4.740 0.206 0.000 0.248 76 N C -1.624 173.897 175.510 0.020 0.000 1.062 76 N CA 0.704 53.774 53.050 0.033 0.000 0.696 76 N CB -0.909 37.590 38.487 0.020 0.000 0.946 76 N HN 0.363 nan 8.380 nan 0.000 0.548 77 Q N 0.093 119.876 119.800 -0.028 0.000 2.359 77 Q HA 0.589 5.053 4.340 0.206 0.000 0.274 77 Q C -0.537 175.230 176.000 -0.389 0.000 1.074 77 Q CA -1.047 54.630 55.803 -0.211 0.000 0.810 77 Q CB 1.266 29.787 28.738 -0.363 0.000 1.342 77 Q HN 0.252 nan 8.270 nan 0.000 0.427 78 F N -0.565 119.092 119.950 -0.489 0.000 2.483 78 F HA 0.843 5.496 4.527 0.210 0.000 0.329 78 F C -0.999 174.518 175.800 -0.473 0.000 1.064 78 F CA -1.500 56.275 58.000 -0.375 0.000 0.986 78 F CB 0.703 39.699 39.000 -0.007 0.000 1.218 78 F HN 0.395 nan 8.300 nan 0.000 0.484 79 F N 1.066 121.227 119.950 0.352 0.000 2.598 79 F HA 0.728 5.382 4.527 0.212 0.000 0.327 79 F C -0.836 175.005 175.800 0.068 0.000 1.057 79 F CA -1.173 56.922 58.000 0.160 0.000 0.957 79 F CB 1.890 40.921 39.000 0.051 0.000 1.278 79 F HN 0.560 nan 8.300 nan 0.000 0.484 80 L N 1.678 122.802 121.223 -0.164 0.000 2.381 80 L HA 0.581 5.044 4.340 0.206 0.000 0.268 80 L C -1.169 175.487 176.870 -0.356 0.000 0.997 80 L CA -0.195 54.307 54.840 -0.562 0.000 0.818 80 L CB 1.916 43.023 42.059 -1.586 0.000 1.310 80 L HN 0.702 nan 8.230 nan 0.000 0.416 81 Q N 3.776 123.411 119.800 -0.276 0.000 2.345 81 Q HA 0.809 5.273 4.340 0.206 0.000 0.275 81 Q C -1.980 173.884 176.000 -0.226 0.000 1.063 81 Q CA -0.647 55.023 55.803 -0.222 0.000 0.819 81 Q CB 2.757 31.408 28.738 -0.145 0.000 1.356 81 Q HN 0.839 nan 8.270 nan 0.000 0.418 82 V N -1.038 118.867 119.914 -0.015 0.000 3.062 82 V HA 0.658 4.902 4.120 0.206 0.000 0.261 82 V C -1.183 174.925 176.094 0.023 0.000 1.772 82 V CA -0.221 62.084 62.300 0.007 0.000 0.967 82 V CB 1.163 32.986 31.823 0.001 0.000 1.331 82 V HN 0.911 nan 8.190 nan 0.000 0.459 83 T N -1.387 113.193 114.554 0.044 0.000 2.926 83 T HA 0.606 5.080 4.350 0.206 0.000 0.289 83 T C 1.309 176.051 174.700 0.071 0.000 1.054 83 T CA 0.213 62.342 62.100 0.047 0.000 1.015 83 T CB 1.491 70.382 68.868 0.038 0.000 1.167 83 T HN 2.284 nan 8.240 nan 0.000 0.526 84 T N -1.266 113.330 114.554 0.070 0.000 2.778 84 T HA -0.163 4.311 4.350 0.206 0.000 0.269 84 T C 1.485 176.251 174.700 0.109 0.000 1.050 84 T CA 1.410 63.565 62.100 0.092 0.000 1.137 84 T CB -0.767 68.149 68.868 0.080 0.000 0.860 84 T HN 0.659 nan 8.240 nan 0.000 0.468 85 E N 1.345 121.595 120.200 0.084 0.000 2.273 85 E HA -0.149 4.325 4.350 0.206 0.000 0.198 85 E C 1.389 178.100 176.600 0.184 0.000 1.002 85 E CA 1.175 57.622 56.400 0.077 0.000 0.828 85 E CB -0.287 29.433 29.700 0.034 0.000 0.747 85 E HN 0.698 nan 8.360 nan 0.000 0.491 86 D N 0.156 120.682 120.400 0.210 0.000 2.340 86 D HA -0.009 4.754 4.640 0.206 0.000 0.220 86 D C 0.051 176.542 176.300 0.318 0.000 1.039 86 D CA 0.199 54.378 54.000 0.299 0.000 0.866 86 D CB 0.172 41.097 40.800 0.210 0.000 0.913 86 D HN -0.033 nan 8.370 nan 0.000 0.523 87 T N 1.541 116.253 114.554 0.264 0.000 2.871 87 T HA 0.389 4.862 4.350 0.206 0.000 0.296 87 T C 0.303 175.153 174.700 0.249 0.000 0.998 87 T CA 0.168 62.409 62.100 0.234 0.000 1.162 87 T CB 0.875 69.861 68.868 0.197 0.000 0.947 87 T HN 0.208 nan 8.240 nan 0.000 0.536 88 A N 3.215 126.149 122.820 0.190 0.000 2.402 88 A HA 0.580 5.023 4.320 0.206 0.000 0.295 88 A C -0.525 177.052 177.584 -0.012 0.000 1.001 88 A CA -0.990 51.056 52.037 0.015 0.000 0.592 88 A CB 0.565 19.389 19.000 -0.294 0.000 1.404 88 A HN 0.560 nan 8.150 nan 0.000 0.493 89 T N 1.196 115.661 114.554 -0.148 0.000 2.795 89 T HA 0.604 5.078 4.350 0.206 0.000 0.282 89 T C -1.373 173.147 174.700 -0.300 0.000 0.980 89 T CA 0.424 62.446 62.100 -0.130 0.000 1.012 89 T CB 0.081 68.865 68.868 -0.140 0.000 0.936 89 T HN 0.341 nan 8.240 nan 0.000 0.457 90 Y N 2.415 122.620 120.300 -0.158 0.000 2.328 90 Y HA 0.487 5.141 4.550 0.174 0.000 0.337 90 Y C -0.389 175.496 175.900 -0.026 0.000 1.008 90 Y CA -0.996 57.107 58.100 0.005 0.000 1.129 90 Y CB 0.767 39.270 38.460 0.072 0.000 1.185 90 Y HN 0.573 nan 8.280 nan 0.000 0.476 91 Y N 1.885 122.399 120.300 0.358 0.000 2.429 91 Y HA 0.558 5.227 4.550 0.197 0.000 0.342 91 Y C 0.123 176.089 175.900 0.109 0.000 1.004 91 Y CA -1.306 56.971 58.100 0.294 0.000 1.075 91 Y CB 1.354 40.083 38.460 0.447 0.000 1.214 91 Y HN 0.697 nan 8.280 nan 0.000 0.455 92 c N 0.802 119.393 118.600 -0.015 0.000 2.397 92 c HA 1.045 5.738 4.570 0.206 0.000 0.343 92 c C 0.004 173.941 174.090 -0.254 0.000 1.188 92 c CA -0.755 55.290 56.329 -0.473 0.000 1.992 92 c CB 0.483 42.405 42.510 -0.980 0.000 2.358 92 c HN 1.056 nan 8.230 nan 0.000 0.518 93 A N 1.630 124.255 122.820 -0.324 0.000 2.586 93 A HA 0.853 5.296 4.320 0.206 0.000 0.290 93 A C -1.149 176.290 177.584 -0.241 0.000 1.086 93 A CA -0.648 51.109 52.037 -0.466 0.000 0.665 93 A CB 1.202 19.472 19.000 -1.218 0.000 1.279 93 A HN 0.981 nan 8.150 nan 0.000 0.423 94 R N 1.049 121.396 120.500 -0.255 0.000 2.310 94 R HA 0.511 4.974 4.340 0.206 0.000 0.316 94 R C -1.853 174.372 176.300 -0.126 0.000 1.004 94 R CA -0.192 55.804 56.100 -0.174 0.000 0.900 94 R CB 0.412 30.544 30.300 -0.280 0.000 1.152 94 R HN 0.680 nan 8.270 nan 0.000 0.513 95 Y N 1.857 122.057 120.300 -0.168 0.000 2.352 95 Y HA 0.157 4.821 4.550 0.190 0.000 0.326 95 Y C 0.621 176.517 175.900 -0.007 0.000 1.166 95 Y CA -0.244 57.801 58.100 -0.093 0.000 1.182 95 Y CB 1.295 39.692 38.460 -0.105 0.000 1.216 95 Y HN 0.655 nan 8.280 nan 0.000 0.474 96 D N -0.697 119.823 120.400 0.200 0.000 2.588 96 D HA 0.102 4.865 4.640 0.206 0.000 0.268 96 D C 0.801 177.149 176.300 0.079 0.000 1.176 96 D CA -0.556 53.584 54.000 0.234 0.000 1.080 96 D CB 0.063 41.071 40.800 0.347 0.000 1.186 96 D HN 0.476 nan 8.370 nan 0.000 0.619 97 Y N -0.546 119.671 120.300 -0.138 0.000 2.069 97 Y HA -0.255 4.418 4.550 0.206 0.000 0.278 97 Y C 1.208 176.898 175.900 -0.349 0.000 1.175 97 Y CA 1.697 59.577 58.100 -0.366 0.000 1.134 97 Y CB -0.321 37.713 38.460 -0.710 0.000 0.965 97 Y HN 0.415 nan 8.280 nan 0.000 0.498 98 Y N 0.310 120.697 120.300 0.144 0.000 2.465 98 Y HA 0.318 4.990 4.550 0.204 0.000 0.311 98 Y C 1.204 177.130 175.900 0.043 0.000 1.204 98 Y CA 0.055 58.201 58.100 0.077 0.000 1.272 98 Y CB -0.314 38.228 38.460 0.136 0.000 1.083 98 Y HN 0.226 nan 8.280 nan 0.000 0.508 99 G N 0.140 109.025 108.800 0.142 0.000 2.689 99 G HA2 0.113 4.196 3.960 0.206 0.000 0.273 99 G HA3 0.113 4.196 3.960 0.206 0.000 0.273 99 G C 0.252 175.209 174.900 0.094 0.000 1.062 99 G CA -0.103 45.116 45.100 0.198 0.000 1.279 99 G HN 0.821 nan 8.290 nan 0.000 0.547 100 G N -0.411 108.331 108.800 -0.097 0.000 2.933 100 G HA2 0.605 4.688 3.960 0.206 0.000 0.203 100 G HA3 0.605 4.688 3.960 0.206 0.000 0.203 100 G C -0.240 174.518 174.900 -0.238 0.000 1.170 100 G CA 0.278 45.248 45.100 -0.217 0.000 0.880 100 G HN 0.150 nan 8.290 nan 0.000 0.573 101 D N 0.432 120.511 120.400 -0.535 0.000 2.427 101 D HA 0.193 4.957 4.640 0.206 0.000 0.224 101 D C -0.511 175.618 176.300 -0.286 0.000 1.157 101 D CA 0.078 53.866 54.000 -0.352 0.000 0.828 101 D CB 0.231 40.818 40.800 -0.355 0.000 0.974 101 D HN 0.174 nan 8.370 nan 0.000 0.498 102 Y N -0.044 120.292 120.300 0.060 0.000 2.817 102 Y HA 0.268 4.934 4.550 0.193 0.000 0.339 102 Y C -0.333 175.555 175.900 -0.019 0.000 1.281 102 Y CA -0.843 57.243 58.100 -0.025 0.000 1.564 102 Y CB -0.521 37.830 38.460 -0.181 0.000 1.628 102 Y HN -0.117 nan 8.280 nan 0.000 0.489 103 W N -0.431 120.893 121.300 0.040 0.000 2.950 103 W HA 0.676 5.367 4.660 0.051 0.000 0.340 103 W C 0.506 177.071 176.519 0.077 0.000 1.139 103 W CA -1.231 56.142 57.345 0.046 0.000 1.188 103 W CB 1.551 31.005 29.460 -0.010 0.000 1.426 103 W HN 0.365 nan 8.180 nan 0.000 0.531 104 G N 0.208 109.218 108.800 0.349 0.000 2.563 104 G HA2 0.202 4.285 3.960 0.206 0.000 0.283 104 G HA3 0.202 4.285 3.960 0.206 0.000 0.283 104 G C 0.112 175.206 174.900 0.323 0.000 1.309 104 G CA -0.423 44.819 45.100 0.237 0.000 1.022 104 G HN 0.588 nan 8.290 nan 0.000 0.501 105 Q N -0.552 119.366 119.800 0.197 0.000 2.444 105 Q HA 0.263 4.726 4.340 0.206 0.000 0.206 105 Q C 1.097 177.176 176.000 0.131 0.000 0.948 105 Q CA 0.461 56.373 55.803 0.183 0.000 0.946 105 Q CB 0.306 29.096 28.738 0.087 0.000 1.027 105 Q HN 0.982 nan 8.270 nan 0.000 0.513 106 G N 1.043 109.836 108.800 -0.012 0.000 2.862 106 G HA2 -0.202 3.881 3.960 0.206 0.000 0.686 106 G HA3 -0.202 3.881 3.960 0.206 0.000 0.686 106 G C -0.667 174.080 174.900 -0.255 0.000 1.134 106 G CA -0.177 44.583 45.100 -0.567 0.000 0.791 106 G HN 0.067 nan 8.290 nan 0.000 0.592 107 T N 0.652 115.106 114.554 -0.166 0.000 2.840 107 T HA 0.633 5.107 4.350 0.206 0.000 0.287 107 T C 0.428 175.121 174.700 -0.013 0.000 0.991 107 T CA 0.563 62.628 62.100 -0.058 0.000 0.964 107 T CB 1.229 70.094 68.868 -0.004 0.000 0.954 107 T HN 1.587 nan 8.240 nan 0.000 0.438 108 S N 3.749 119.429 115.700 -0.034 0.000 2.510 108 S HA 0.523 5.116 4.470 0.206 0.000 0.279 108 S C -0.334 174.275 174.600 0.015 0.000 1.284 108 S CA -0.446 57.754 58.200 0.000 0.000 1.059 108 S CB -0.081 63.095 63.200 -0.040 0.000 0.901 108 S HN 0.575 nan 8.310 nan 0.000 0.491 109 V N 5.261 125.232 119.914 0.096 0.000 2.540 109 V HA 0.510 4.753 4.120 0.206 0.000 0.302 109 V C -0.002 176.140 176.094 0.080 0.000 1.035 109 V CA -0.741 61.587 62.300 0.046 0.000 0.873 109 V CB 2.003 33.812 31.823 -0.022 0.000 0.992 109 V HN 0.891 nan 8.190 nan 0.000 0.428 110 T N 3.804 118.375 114.554 0.029 0.000 2.824 110 T HA 0.557 5.030 4.350 0.206 0.000 0.282 110 T C -0.497 174.255 174.700 0.086 0.000 0.993 110 T CA -0.397 61.741 62.100 0.063 0.000 0.967 110 T CB 1.750 70.613 68.868 -0.008 0.000 0.960 110 T HN 0.355 nan 8.240 nan 0.000 0.441 111 V N 3.204 123.192 119.914 0.122 0.000 2.347 111 V HA 0.793 5.037 4.120 0.206 0.000 0.280 111 V C 0.081 176.262 176.094 0.145 0.000 1.021 111 V CA -0.229 62.137 62.300 0.110 0.000 0.847 111 V CB 1.158 33.036 31.823 0.092 0.000 0.990 111 V HN 0.950 nan 8.190 nan 0.000 0.444 112 S N 2.945 118.738 115.700 0.154 0.000 2.595 112 S HA 0.368 4.961 4.470 0.206 0.000 0.270 112 S C 0.574 175.246 174.600 0.119 0.000 1.145 112 S CA -0.043 58.252 58.200 0.159 0.000 0.825 112 S CB 2.132 65.503 63.200 0.285 0.000 1.107 112 S HN 0.521 nan 8.310 nan 0.000 0.461 113 S N 1.049 116.786 115.700 0.062 0.000 2.486 113 S HA 0.376 4.969 4.470 0.206 0.000 0.220 113 S C 0.969 175.579 174.600 0.017 0.000 1.011 113 S CA 0.408 58.627 58.200 0.033 0.000 0.921 113 S CB -0.183 63.021 63.200 0.006 0.000 0.785 113 S HN 1.008 nan 8.310 nan 0.000 0.517 114 A N 2.477 125.277 122.820 -0.033 0.000 2.536 114 A HA 0.252 4.695 4.320 0.206 0.000 0.234 114 A C 0.380 177.983 177.584 0.032 0.000 1.076 114 A CA 0.206 52.166 52.037 -0.129 0.000 0.769 114 A CB 0.213 18.887 19.000 -0.543 0.000 1.020 114 A HN 0.109 nan 8.150 nan 0.000 0.508 115 K N 0.882 121.298 120.400 0.028 0.000 2.087 115 K HA 0.396 4.839 4.320 0.206 0.000 0.255 115 K C 0.067 176.810 176.600 0.239 0.000 0.988 115 K CA -0.269 56.086 56.287 0.114 0.000 0.915 115 K CB 0.533 33.073 32.500 0.066 0.000 1.043 115 K HN 0.661 nan 8.250 nan 0.000 0.457 116 T N 1.773 116.470 114.554 0.238 0.000 2.901 116 T HA 0.194 4.668 4.350 0.206 0.000 0.301 116 T C -0.126 174.725 174.700 0.251 0.000 1.012 116 T CA 0.204 62.478 62.100 0.290 0.000 1.135 116 T CB 0.243 69.219 68.868 0.179 0.000 0.936 116 T HN 0.328 nan 8.240 nan 0.000 0.539 117 T N 6.234 120.978 114.554 0.316 0.000 2.881 117 T HA 0.430 4.903 4.350 0.206 0.000 0.291 117 T C -2.469 172.366 174.700 0.225 0.000 0.990 117 T CA -1.149 61.086 62.100 0.225 0.000 0.976 117 T CB 1.850 70.827 68.868 0.182 0.000 0.970 117 T HN 0.365 nan 8.240 nan 0.000 0.438 118 P HA 0.306 nan 4.420 nan 0.000 0.272 118 P C -2.780 174.533 177.300 0.022 0.000 1.240 118 P CA -1.420 61.765 63.100 0.142 0.000 0.791 118 P CB 0.009 31.785 31.700 0.127 0.000 0.978 119 P HA 0.146 nan 4.420 nan 0.000 0.282 119 P C -0.702 176.544 177.300 -0.090 0.000 1.259 119 P CA -0.434 62.641 63.100 -0.041 0.000 0.826 119 P CB 0.873 32.483 31.700 -0.150 0.000 1.064 120 S N 0.208 115.824 115.700 -0.141 0.000 2.456 120 S HA 0.464 5.057 4.470 0.206 0.000 0.316 120 S C -0.113 174.137 174.600 -0.583 0.000 1.089 120 S CA -0.739 57.274 58.200 -0.313 0.000 1.101 120 S CB 0.566 63.598 63.200 -0.280 0.000 0.995 120 S HN 0.210 nan 8.310 nan 0.000 0.468 121 V N 4.167 123.786 119.914 -0.492 0.000 2.439 121 V HA 0.449 4.692 4.120 0.206 0.000 0.282 121 V C -1.123 174.707 176.094 -0.439 0.000 1.039 121 V CA -0.544 61.506 62.300 -0.416 0.000 0.913 121 V CB -0.039 31.654 31.823 -0.217 0.000 0.983 121 V HN 0.858 nan 8.190 nan 0.000 0.460 122 Y N 5.378 125.689 120.300 0.018 0.000 2.446 122 Y HA 0.588 5.262 4.550 0.207 0.000 0.345 122 Y C -2.282 173.642 175.900 0.040 0.000 0.984 122 Y CA -3.233 54.885 58.100 0.030 0.000 1.058 122 Y CB 1.968 40.449 38.460 0.036 0.000 1.220 122 Y HN 0.414 nan 8.280 nan 0.000 0.455 123 P HA 0.318 nan 4.420 nan 0.000 0.285 123 P C -1.030 176.359 177.300 0.149 0.000 1.259 123 P CA -0.229 62.971 63.100 0.165 0.000 0.794 123 P CB 1.607 33.400 31.700 0.154 0.000 0.940 124 L N 2.630 123.934 121.223 0.137 0.000 2.324 124 L HA 0.574 5.037 4.340 0.206 0.000 0.274 124 L C 0.538 177.425 176.870 0.029 0.000 1.012 124 L CA -0.597 54.297 54.840 0.090 0.000 0.859 124 L CB 1.273 43.391 42.059 0.098 0.000 1.224 124 L HN 0.410 nan 8.230 nan 0.000 0.429 125 A N 5.417 128.255 122.820 0.031 0.000 2.288 125 A HA 0.938 5.382 4.320 0.206 0.000 0.328 125 A C -2.455 175.121 177.584 -0.013 0.000 1.123 125 A CA -1.346 50.681 52.037 -0.016 0.000 0.861 125 A CB 0.644 19.721 19.000 0.129 0.000 1.272 125 A HN 0.433 nan 8.150 nan 0.000 0.490 126 P HA 0.214 nan 4.420 nan 0.000 0.281 126 P C 0.730 178.076 177.300 0.077 0.000 1.252 126 P CA 0.144 63.256 63.100 0.020 0.000 0.778 126 P CB 1.277 32.986 31.700 0.016 0.000 0.895 127 G N 2.828 111.660 108.800 0.053 0.000 2.402 127 G HA2 -0.081 4.002 3.960 0.206 0.000 0.216 127 G HA3 -0.081 4.002 3.960 0.206 0.000 0.216 127 G C 0.718 175.656 174.900 0.064 0.000 1.162 127 G CA 1.295 46.429 45.100 0.056 0.000 0.777 127 G HN 0.720 nan 8.290 nan 0.000 0.539 128 T N -3.096 111.493 114.554 0.059 0.000 2.724 128 T HA 0.743 5.216 4.350 0.206 0.000 0.274 128 T C -0.057 174.686 174.700 0.072 0.000 0.984 128 T CA -0.030 62.105 62.100 0.059 0.000 1.024 128 T CB 1.659 70.550 68.868 0.039 0.000 1.320 128 T HN 0.495 nan 8.240 nan 0.000 0.555 129 A N -0.096 122.761 122.820 0.061 0.000 2.242 129 A HA 0.975 5.418 4.320 0.206 0.000 0.304 129 A C 0.248 177.861 177.584 0.049 0.000 1.100 129 A CA -0.252 51.824 52.037 0.065 0.000 0.860 129 A CB 0.254 19.286 19.000 0.053 0.000 1.168 129 A HN 1.810 nan 8.150 nan 0.000 0.503 134 K N 0.296 120.714 120.400 0.030 0.000 2.545 134 K HA 0.234 4.677 4.320 0.206 0.000 0.269 134 K C 1.058 177.673 176.600 0.025 0.000 1.071 134 K CA 0.459 56.766 56.287 0.034 0.000 0.919 134 K CB 0.325 32.847 32.500 0.036 0.000 1.169 134 K HN 0.762 nan 8.250 nan 0.000 0.493 135 S N -0.679 115.036 115.700 0.025 0.000 3.587 135 S HA -0.177 4.416 4.470 0.206 0.000 0.337 135 S C -0.111 174.499 174.600 0.016 0.000 1.119 135 S CA 0.930 59.141 58.200 0.018 0.000 0.976 135 S CB -1.146 62.063 63.200 0.014 0.000 0.922 135 S HN 0.738 nan 8.310 nan 0.000 0.503 136 S N -0.820 114.891 115.700 0.019 0.000 3.497 136 S HA 0.821 5.414 4.470 0.206 0.000 0.319 136 S C -0.596 174.012 174.600 0.013 0.000 1.195 136 S CA -1.057 57.151 58.200 0.013 0.000 1.118 136 S CB 0.651 63.857 63.200 0.011 0.000 1.495 136 S HN 0.200 nan 8.310 nan 0.000 0.655 137 M N 1.683 121.286 119.600 0.005 0.000 2.478 137 M HA 0.700 5.303 4.480 0.206 0.000 0.327 137 M C -0.659 175.636 176.300 -0.008 0.000 1.187 137 M CA -0.773 54.524 55.300 -0.006 0.000 1.022 137 M CB 1.376 33.964 32.600 -0.020 0.000 1.629 137 M HN 0.647 nan 8.290 nan 0.000 0.461 138 V N 1.527 121.426 119.914 -0.026 0.000 2.604 138 V HA 0.626 4.869 4.120 0.206 0.000 0.305 138 V C -0.800 175.212 176.094 -0.137 0.000 1.043 138 V CA -0.167 62.101 62.300 -0.054 0.000 0.888 138 V CB 2.261 34.078 31.823 -0.010 0.000 0.995 138 V HN 0.948 nan 8.190 nan 0.000 0.429 139 T N 8.201 122.664 114.554 -0.152 0.000 2.770 139 T HA 0.633 5.106 4.350 0.206 0.000 0.283 139 T C -0.291 174.259 174.700 -0.250 0.000 0.988 139 T CA -0.152 61.840 62.100 -0.179 0.000 0.957 139 T CB 0.833 69.647 68.868 -0.091 0.000 0.930 139 T HN 0.546 nan 8.240 nan 0.000 0.443 140 L N 1.746 122.771 121.223 -0.331 0.000 2.267 140 L HA 1.018 5.481 4.340 0.206 0.000 0.264 140 L C 0.688 177.467 176.870 -0.151 0.000 1.021 140 L CA -1.117 53.524 54.840 -0.332 0.000 0.861 140 L CB 1.733 43.478 42.059 -0.524 0.000 1.443 140 L HN 0.813 nan 8.230 nan 0.000 0.475 141 G N -1.150 107.694 108.800 0.073 0.000 2.328 141 G HA2 0.435 4.518 3.960 0.206 0.000 0.295 141 G HA3 0.435 4.518 3.960 0.206 0.000 0.295 141 G C -2.312 172.848 174.900 0.433 0.000 1.413 141 G CA -0.422 44.898 45.100 0.366 0.000 0.817 141 G HN 0.608 nan 8.290 nan 0.000 0.546 142 c N -0.665 118.172 118.600 0.395 0.000 2.707 142 c HA 0.855 5.548 4.570 0.206 0.000 0.313 142 c C -0.726 173.454 174.090 0.151 0.000 1.209 142 c CA -0.567 55.862 56.329 0.167 0.000 1.635 142 c CB 1.339 43.804 42.510 -0.075 0.000 2.206 142 c HN 0.880 nan 8.230 nan 0.000 0.485 143 L N 3.096 124.393 121.223 0.123 0.000 2.349 143 L HA 0.735 5.198 4.340 0.206 0.000 0.278 143 L C -0.876 176.030 176.870 0.061 0.000 0.996 143 L CA 0.003 54.927 54.840 0.140 0.000 0.825 143 L CB 1.439 43.627 42.059 0.216 0.000 1.243 143 L HN 0.474 nan 8.230 nan 0.000 0.412 144 V N 5.524 125.480 119.914 0.070 0.000 2.370 144 V HA 0.539 4.783 4.120 0.206 0.000 0.279 144 V C -0.112 176.079 176.094 0.162 0.000 1.029 144 V CA -0.576 61.746 62.300 0.037 0.000 0.870 144 V CB 1.301 33.131 31.823 0.011 0.000 0.984 144 V HN 0.772 nan 8.190 nan 0.000 0.451 145 K N 3.200 123.660 120.400 0.101 0.000 2.468 145 K HA 0.601 5.044 4.320 0.206 0.000 0.252 145 K C 0.421 177.093 176.600 0.120 0.000 0.932 145 K CA 0.085 56.457 56.287 0.142 0.000 0.794 145 K CB 1.824 34.430 32.500 0.177 0.000 1.241 145 K HN 0.929 nan 8.250 nan 0.000 0.428 146 G N 3.226 112.069 108.800 0.071 0.000 2.212 146 G HA2 -0.266 3.817 3.960 0.206 0.000 0.255 146 G HA3 -0.266 3.817 3.960 0.206 0.000 0.255 146 G C -0.785 174.159 174.900 0.072 0.000 1.062 146 G CA 0.785 45.907 45.100 0.036 0.000 0.815 146 G HN 0.625 nan 8.290 nan 0.000 0.497 147 Y N -1.935 118.392 120.300 0.045 0.000 2.457 147 Y HA 0.866 5.537 4.550 0.203 0.000 0.333 147 Y C -0.444 175.582 175.900 0.210 0.000 1.119 147 Y CA -3.140 54.935 58.100 -0.042 0.000 1.143 147 Y CB 1.434 39.662 38.460 -0.386 0.000 1.230 147 Y HN 0.339 nan 8.280 nan 0.000 0.469 148 F N 4.670 124.728 119.950 0.180 0.000 2.604 148 F HA 0.663 5.318 4.527 0.214 0.000 0.316 148 F C -2.992 173.026 175.800 0.364 0.000 1.136 148 F CA -2.243 55.915 58.000 0.263 0.000 0.989 148 F CB 2.479 41.581 39.000 0.170 0.000 1.258 148 F HN 0.458 nan 8.300 nan 0.000 0.451 149 P HA 0.284 nan 4.420 nan 0.000 0.328 149 P C -1.041 176.107 177.300 -0.254 0.000 1.288 149 P CA -0.360 62.172 63.100 -0.948 0.000 0.786 149 P CB 1.386 32.370 31.700 -1.193 0.000 1.388 150 E N 0.313 120.225 120.200 -0.480 0.000 2.390 150 E HA 0.227 4.701 4.350 0.206 0.000 0.261 150 E C -1.746 174.771 176.600 -0.139 0.000 1.076 150 E CA -0.831 55.393 56.400 -0.295 0.000 0.905 150 E CB -0.127 29.322 29.700 -0.418 0.000 0.984 150 E HN 0.426 nan 8.360 nan 0.000 0.427 151 P HA 0.442 nan 4.420 nan 0.000 0.295 151 P C -1.044 176.228 177.300 -0.046 0.000 1.303 151 P CA -0.675 62.391 63.100 -0.056 0.000 0.907 151 P CB 1.659 33.319 31.700 -0.066 0.000 1.322 152 V N -0.019 119.808 119.914 -0.145 0.000 2.686 152 V HA 0.448 4.691 4.120 0.206 0.000 0.306 152 V C -0.015 175.986 176.094 -0.155 0.000 1.065 152 V CA -0.423 61.737 62.300 -0.232 0.000 0.894 152 V CB 2.027 33.481 31.823 -0.615 0.000 1.004 152 V HN 0.843 nan 8.190 nan 0.000 0.424 153 T N 2.188 116.666 114.554 -0.127 0.000 2.797 153 T HA 0.849 5.322 4.350 0.206 0.000 0.279 153 T C -0.545 174.082 174.700 -0.121 0.000 0.991 153 T CA -0.539 61.503 62.100 -0.096 0.000 0.979 153 T CB 1.625 70.450 68.868 -0.071 0.000 0.943 153 T HN 0.323 nan 8.240 nan 0.000 0.444 163 S N -0.555 115.172 115.700 0.045 0.000 3.476 163 S HA -0.187 4.406 4.470 0.206 0.000 0.309 163 S C 1.240 175.855 174.600 0.027 0.000 1.222 163 S CA 1.925 60.136 58.200 0.019 0.000 0.922 163 S CB -1.309 61.903 63.200 0.019 0.000 1.023 163 S HN 1.153 nan 8.310 nan 0.000 0.591 164 G N -0.191 108.640 108.800 0.052 0.000 2.175 164 G HA2 -0.317 3.766 3.960 0.206 0.000 0.244 164 G HA3 -0.317 3.766 3.960 0.206 0.000 0.244 164 G C 0.684 175.617 174.900 0.053 0.000 0.982 164 G CA 0.763 45.895 45.100 0.052 0.000 0.641 164 G HN 1.725 nan 8.290 nan 0.000 0.527 165 S N -0.786 114.948 115.700 0.057 0.000 2.650 165 S HA 0.522 5.115 4.470 0.206 0.000 0.219 165 S C 0.671 175.300 174.600 0.049 0.000 0.960 165 S CA 0.625 58.853 58.200 0.045 0.000 0.925 165 S CB 0.370 63.595 63.200 0.042 0.000 0.775 165 S HN 1.115 nan 8.310 nan 0.000 0.525 166 L N 1.734 122.999 121.223 0.071 0.000 2.471 166 L HA 0.434 4.897 4.340 0.206 0.000 0.263 166 L C 0.300 177.200 176.870 0.051 0.000 0.985 166 L CA -0.086 54.784 54.840 0.051 0.000 0.868 166 L CB 1.636 43.739 42.059 0.073 0.000 1.203 166 L HN 0.324 nan 8.230 nan 0.000 0.429 167 S N -0.151 115.552 115.700 0.006 0.000 2.554 167 S HA 0.125 4.719 4.470 0.206 0.000 0.227 167 S C 0.595 175.154 174.600 -0.068 0.000 1.050 167 S CA 0.153 58.348 58.200 -0.007 0.000 0.927 167 S CB 0.282 63.481 63.200 -0.002 0.000 0.859 167 S HN 0.588 nan 8.310 nan 0.000 0.494 168 S N 1.281 116.931 115.700 -0.083 0.000 2.562 168 S HA 0.709 5.303 4.470 0.206 0.000 0.275 168 S C 0.758 175.253 174.600 -0.175 0.000 1.281 168 S CA -0.100 58.029 58.200 -0.119 0.000 1.045 168 S CB 0.514 63.664 63.200 -0.084 0.000 0.962 168 S HN 1.629 nan 8.310 nan 0.000 0.503 172 H N 1.757 120.765 119.070 -0.103 0.000 3.013 172 H HA 0.582 5.260 4.556 0.204 0.000 0.326 172 H C -0.722 174.401 175.328 -0.342 0.000 0.973 172 H CA -0.333 55.559 56.048 -0.260 0.000 1.369 172 H CB 2.271 31.845 29.762 -0.313 0.000 1.598 172 H HN 0.634 nan 8.280 nan 0.000 0.518 173 T N 5.027 119.463 114.554 -0.197 0.000 2.779 173 T HA 0.382 4.855 4.350 0.206 0.000 0.280 173 T C 0.099 174.618 174.700 -0.301 0.000 0.987 173 T CA -0.493 61.534 62.100 -0.122 0.000 0.966 173 T CB 0.290 69.177 68.868 0.031 0.000 0.933 173 T HN 0.145 nan 8.240 nan 0.000 0.442 174 F N 3.051 123.072 119.950 0.118 0.000 2.377 174 F HA 0.455 5.106 4.527 0.207 0.000 0.328 174 F C -1.907 173.952 175.800 0.098 0.000 1.094 174 F CA -2.821 55.234 58.000 0.092 0.000 1.093 174 F CB -0.038 39.009 39.000 0.079 0.000 1.214 174 F HN 0.302 nan 8.300 nan 0.000 0.518 175 P HA 0.117 nan 4.420 nan 0.000 0.264 175 P C -0.853 176.584 177.300 0.228 0.000 1.193 175 P CA -0.114 63.103 63.100 0.195 0.000 0.763 175 P CB 0.398 32.196 31.700 0.162 0.000 0.810 176 A N 3.610 126.577 122.820 0.245 0.000 2.477 176 A HA 0.299 4.742 4.320 0.206 0.000 0.246 176 A C 0.001 177.756 177.584 0.284 0.000 1.078 176 A CA -0.008 52.217 52.037 0.314 0.000 0.770 176 A CB -0.042 19.217 19.000 0.432 0.000 1.011 176 A HN 0.392 nan 8.150 nan 0.000 0.494 177 V N 3.882 123.911 119.914 0.191 0.000 2.483 177 V HA 0.327 4.570 4.120 0.206 0.000 0.295 177 V C 0.120 176.173 176.094 -0.067 0.000 1.035 177 V CA -0.635 61.714 62.300 0.081 0.000 0.896 177 V CB 1.358 33.208 31.823 0.045 0.000 0.986 177 V HN 0.867 nan 8.190 nan 0.000 0.447 178 L N 3.707 124.814 121.223 -0.194 0.000 2.439 178 L HA 0.574 5.037 4.340 0.206 0.000 0.261 178 L C -0.170 176.550 176.870 -0.251 0.000 1.153 178 L CA 0.579 55.149 54.840 -0.449 0.000 0.808 178 L CB 1.080 42.879 42.059 -0.434 0.000 1.126 178 L HN 0.885 nan 8.230 nan 0.000 0.460 179 Q N 2.908 122.551 119.800 -0.262 0.000 2.676 179 Q HA 0.396 4.859 4.340 0.206 0.000 0.223 179 Q C -1.135 174.777 176.000 -0.147 0.000 0.807 179 Q CA 0.033 55.742 55.803 -0.157 0.000 1.097 179 Q CB 0.610 29.283 28.738 -0.108 0.000 1.602 179 Q HN 0.948 nan 8.270 nan 0.000 0.514 184 L N 1.037 122.118 121.223 -0.237 0.000 2.438 184 L HA 0.428 4.891 4.340 0.206 0.000 0.270 184 L C -0.775 175.898 176.870 -0.329 0.000 0.972 184 L CA -0.854 53.891 54.840 -0.158 0.000 0.831 184 L CB 1.765 43.765 42.059 -0.098 0.000 1.273 184 L HN -0.151 nan 8.230 nan 0.000 0.405 185 Y N 1.282 121.368 120.300 -0.357 0.000 2.309 185 Y HA 0.424 5.101 4.550 0.213 0.000 0.327 185 Y C 0.631 176.180 175.900 -0.584 0.000 1.172 185 Y CA 0.246 57.972 58.100 -0.624 0.000 1.280 185 Y CB 1.606 39.324 38.460 -1.237 0.000 1.234 185 Y HN 0.406 nan 8.280 nan 0.000 0.512 186 T N 4.951 119.466 114.554 -0.066 0.000 2.933 186 T HA 0.656 5.129 4.350 0.206 0.000 0.305 186 T C -1.382 173.451 174.700 0.222 0.000 1.092 186 T CA -0.783 61.387 62.100 0.117 0.000 1.008 186 T CB 1.207 70.115 68.868 0.067 0.000 1.102 186 T HN 0.633 nan 8.240 nan 0.000 0.469 187 L N 1.223 122.616 121.223 0.283 0.000 2.671 187 L HA 0.957 5.421 4.340 0.206 0.000 0.259 187 L C -1.155 175.848 176.870 0.223 0.000 1.021 187 L CA -0.824 54.172 54.840 0.260 0.000 0.871 187 L CB 2.237 44.483 42.059 0.312 0.000 1.472 187 L HN 0.775 nan 8.230 nan 0.000 0.410 188 T N -1.069 113.643 114.554 0.263 0.000 2.887 188 T HA 0.746 5.219 4.350 0.206 0.000 0.292 188 T C -0.642 174.331 174.700 0.455 0.000 1.087 188 T CA -0.689 61.580 62.100 0.281 0.000 1.009 188 T CB 1.651 70.627 68.868 0.180 0.000 1.203 188 T HN 0.797 nan 8.240 nan 0.000 0.518 189 S N 0.245 116.204 115.700 0.432 0.000 2.546 189 S HA 0.708 5.301 4.470 0.206 0.000 0.272 189 S C -0.842 174.086 174.600 0.548 0.000 1.140 189 S CA -0.501 57.992 58.200 0.489 0.000 0.920 189 S CB 1.246 64.685 63.200 0.398 0.000 1.083 189 S HN 1.355 nan 8.310 nan 0.000 0.476 190 S N 2.549 118.520 115.700 0.452 0.000 2.648 190 S HA 0.917 5.510 4.470 0.206 0.000 0.305 190 S C -0.958 173.571 174.600 -0.117 0.000 1.094 190 S CA -0.718 57.617 58.200 0.225 0.000 0.983 190 S CB 1.651 65.009 63.200 0.263 0.000 1.101 190 S HN 1.161 nan 8.310 nan 0.000 0.514 191 V N 0.973 120.637 119.914 -0.416 0.000 2.932 191 V HA 0.707 4.950 4.120 0.206 0.000 0.307 191 V C -1.381 174.449 176.094 -0.440 0.000 1.147 191 V CA -0.185 61.715 62.300 -0.667 0.000 0.951 191 V CB 2.394 33.332 31.823 -1.475 0.000 1.031 191 V HN 1.182 nan 8.190 nan 0.000 0.426 192 T N 5.448 119.806 114.554 -0.327 0.000 2.812 192 T HA 0.720 5.193 4.350 0.206 0.000 0.282 192 T C -0.634 173.956 174.700 -0.182 0.000 0.990 192 T CA -0.386 61.584 62.100 -0.216 0.000 0.960 192 T CB 1.382 70.172 68.868 -0.130 0.000 0.948 192 T HN 1.132 nan 8.240 nan 0.000 0.438 193 V N 0.909 120.735 119.914 -0.147 0.000 3.102 193 V HA 0.799 5.043 4.120 0.206 0.000 0.312 193 V C -3.201 172.878 176.094 -0.025 0.000 1.135 193 V CA -3.526 58.725 62.300 -0.082 0.000 1.022 193 V CB 1.858 33.644 31.823 -0.062 0.000 1.056 193 V HN 0.447 nan 8.190 nan 0.000 0.436 194 P HA 0.229 nan 4.420 nan 0.000 0.266 194 P C 0.876 178.212 177.300 0.059 0.000 1.215 194 P CA 0.460 63.573 63.100 0.022 0.000 0.763 194 P CB 0.956 32.667 31.700 0.018 0.000 0.806 195 S N 1.156 116.895 115.700 0.065 0.000 2.392 195 S HA -0.150 4.443 4.470 0.206 0.000 0.232 195 S C 0.960 175.624 174.600 0.107 0.000 1.041 195 S CA 1.337 59.602 58.200 0.109 0.000 1.026 195 S CB -0.648 62.602 63.200 0.084 0.000 0.845 195 S HN 0.595 nan 8.310 nan 0.000 0.465 203 S N 0.986 116.531 115.700 -0.258 0.000 2.426 203 S HA -0.134 4.459 4.470 0.206 0.000 0.220 203 S C 0.967 175.524 174.600 -0.072 0.000 1.040 203 S CA 0.809 58.932 58.200 -0.129 0.000 1.094 203 S CB -0.914 62.246 63.200 -0.066 0.000 1.072 203 S HN 0.328 nan 8.310 nan 0.000 0.415 204 Q N 3.384 123.181 119.800 -0.005 0.000 2.271 204 Q HA 0.216 4.679 4.340 0.206 0.000 0.273 204 Q C 0.460 176.519 176.000 0.099 0.000 1.051 204 Q CA 0.249 56.079 55.803 0.046 0.000 0.901 204 Q CB -0.058 28.722 28.738 0.070 0.000 1.174 204 Q HN 0.721 nan 8.270 nan 0.000 0.385 205 T N -1.372 113.239 114.554 0.094 0.000 2.856 205 T HA 0.394 4.867 4.350 0.206 0.000 0.306 205 T C 0.154 174.996 174.700 0.236 0.000 1.062 205 T CA -0.672 61.526 62.100 0.164 0.000 1.083 205 T CB 0.776 69.713 68.868 0.117 0.000 0.984 205 T HN 0.281 nan 8.240 nan 0.000 0.542 206 V N 2.868 122.977 119.914 0.326 0.000 2.482 206 V HA 0.497 4.740 4.120 0.206 0.000 0.295 206 V C 0.143 176.442 176.094 0.342 0.000 1.026 206 V CA -0.766 61.724 62.300 0.315 0.000 0.856 206 V CB 1.857 33.840 31.823 0.266 0.000 1.001 206 V HN 1.213 nan 8.190 nan 0.000 0.424 207 T N 3.234 117.974 114.554 0.309 0.000 2.942 207 T HA 0.616 5.089 4.350 0.206 0.000 0.289 207 T C -0.422 174.332 174.700 0.091 0.000 1.044 207 T CA -0.482 61.731 62.100 0.189 0.000 1.023 207 T CB 1.731 70.653 68.868 0.090 0.000 1.123 207 T HN 0.967 nan 8.240 nan 0.000 0.512 208 c N 1.655 120.098 118.600 -0.262 0.000 2.547 208 c HA 0.821 5.514 4.570 0.206 0.000 0.313 208 c C -0.881 172.950 174.090 -0.431 0.000 1.191 208 c CA -1.170 54.693 56.329 -0.776 0.000 1.474 208 c CB -0.234 41.372 42.510 -1.508 0.000 2.081 208 c HN 0.904 nan 8.230 nan 0.000 0.476 209 N N 1.722 120.191 118.700 -0.384 0.000 2.400 209 N HA 0.695 5.558 4.740 0.206 0.000 0.288 209 N C -1.166 174.195 175.510 -0.247 0.000 1.024 209 N CA -0.598 52.312 53.050 -0.234 0.000 0.894 209 N CB 1.975 40.374 38.487 -0.147 0.000 1.173 209 N HN 0.657 nan 8.380 nan 0.000 0.487 210 V N 0.625 120.421 119.914 -0.198 0.000 2.443 210 V HA 0.796 5.039 4.120 0.206 0.000 0.293 210 V C -0.499 175.513 176.094 -0.137 0.000 1.021 210 V CA -0.901 61.285 62.300 -0.190 0.000 0.848 210 V CB 1.216 32.912 31.823 -0.212 0.000 0.998 210 V HN 0.841 nan 8.190 nan 0.000 0.424 211 A N 2.986 125.734 122.820 -0.120 0.000 2.318 211 A HA 0.700 5.143 4.320 0.206 0.000 0.324 211 A C -0.582 176.972 177.584 -0.049 0.000 1.170 211 A CA -0.492 51.499 52.037 -0.077 0.000 0.810 211 A CB 0.709 19.666 19.000 -0.073 0.000 1.198 211 A HN 0.992 nan 8.150 nan 0.000 0.484 212 H N 4.509 123.492 119.070 -0.145 0.000 2.736 212 H HA 0.272 4.952 4.556 0.205 0.000 0.271 212 H C -2.206 173.065 175.328 -0.095 0.000 1.184 212 H CA -1.980 53.979 56.048 -0.149 0.000 1.378 212 H CB 1.397 31.075 29.762 -0.140 0.000 1.428 212 H HN 0.389 nan 8.280 nan 0.000 0.500 213 P HA -0.206 nan 4.420 nan 0.000 0.215 213 P C 1.506 178.603 177.300 -0.338 0.000 1.157 213 P CA 2.079 65.036 63.100 -0.238 0.000 0.874 213 P CB 0.178 31.773 31.700 -0.175 0.000 0.790 214 A N -0.141 122.344 122.820 -0.559 0.000 1.958 214 A HA -0.252 4.191 4.320 0.206 0.000 0.221 214 A C 2.157 179.556 177.584 -0.308 0.000 1.178 214 A CA 2.752 54.515 52.037 -0.457 0.000 0.642 214 A CB -1.520 17.166 19.000 -0.524 0.000 0.816 214 A HN 0.403 nan 8.150 nan 0.000 0.453 215 S N -2.962 112.531 115.700 -0.346 0.000 2.539 215 S HA 0.331 4.925 4.470 0.206 0.000 0.221 215 S C 0.569 175.143 174.600 -0.043 0.000 0.987 215 S CA 0.735 58.901 58.200 -0.057 0.000 0.929 215 S CB 0.012 63.305 63.200 0.153 0.000 0.832 215 S HN 0.924 nan 8.310 nan 0.000 0.492 216 S N 1.229 116.871 115.700 -0.095 0.000 3.748 216 S HA -0.119 4.475 4.470 0.206 0.000 0.329 216 S C 0.197 174.781 174.600 -0.027 0.000 1.104 216 S CA 0.845 59.010 58.200 -0.059 0.000 0.954 216 S CB -2.556 60.620 63.200 -0.041 0.000 0.910 216 S HN 1.125 nan 8.310 nan 0.000 0.494 217 T N -1.477 113.070 114.554 -0.012 0.000 2.893 217 T HA 0.758 5.231 4.350 0.206 0.000 0.291 217 T C -0.921 173.773 174.700 -0.009 0.000 1.028 217 T CA -0.909 61.194 62.100 0.004 0.000 0.995 217 T CB 2.652 71.540 68.868 0.033 0.000 1.051 217 T HN 0.248 nan 8.240 nan 0.000 0.470 218 K N 1.873 122.259 120.400 -0.024 0.000 2.507 218 K HA 0.631 5.074 4.320 0.206 0.000 0.251 218 K C -1.786 174.785 176.600 -0.049 0.000 0.943 218 K CA -0.748 55.513 56.287 -0.043 0.000 0.794 218 K CB 2.217 34.692 32.500 -0.043 0.000 1.188 218 K HN 0.591 nan 8.250 nan 0.000 0.428 219 V N 3.007 122.877 119.914 -0.072 0.000 2.680 219 V HA 0.412 4.655 4.120 0.206 0.000 0.309 219 V C -0.939 175.099 176.094 -0.093 0.000 1.052 219 V CA -0.887 61.367 62.300 -0.076 0.000 0.908 219 V CB 2.054 33.823 31.823 -0.091 0.000 1.001 219 V HN 0.749 nan 8.190 nan 0.000 0.431 220 D N 3.075 123.432 120.400 -0.072 0.000 2.502 220 D HA 0.539 5.302 4.640 0.206 0.000 0.249 220 D C -0.675 175.592 176.300 -0.055 0.000 1.092 220 D CA -0.600 53.355 54.000 -0.074 0.000 0.839 220 D CB 2.610 43.385 40.800 -0.043 0.000 1.264 220 D HN 0.384 nan 8.370 nan 0.000 0.511 221 K N 1.396 121.754 120.400 -0.069 0.000 2.463 221 K HA 0.252 4.695 4.320 0.206 0.000 0.255 221 K C -0.809 175.808 176.600 0.029 0.000 0.942 221 K CA -0.745 55.529 56.287 -0.021 0.000 0.814 221 K CB 1.604 34.080 32.500 -0.040 0.000 1.122 221 K HN 0.154 nan 8.250 nan 0.000 0.425 222 K N 5.833 126.278 120.400 0.075 0.000 2.205 222 K HA 0.272 4.715 4.320 0.206 0.000 0.279 222 K C -0.178 176.532 176.600 0.183 0.000 1.027 222 K CA -0.601 55.767 56.287 0.134 0.000 0.932 222 K CB 0.538 33.108 32.500 0.118 0.000 1.032 222 K HN 0.518 nan 8.250 nan 0.000 0.466 227 P HA 0.301 nan 4.420 nan 0.000 0.265 227 P C -0.244 177.143 177.300 0.145 0.000 1.193 227 P CA -0.051 63.158 63.100 0.182 0.000 0.765 227 P CB 0.291 31.939 31.700 -0.087 0.000 0.823 228 R N 0.000 120.594 120.500 0.157 0.000 2.786 228 R HA 0.000 4.463 4.340 0.206 0.000 0.208 228 R CA 0.000 56.162 56.100 0.103 0.000 0.921 228 R CB 0.000 30.359 30.300 0.099 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535