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 1f3j_1_E DATA FIRST_RESID 4 DATA SEQUENCE ERHFVHQFKG EcYFTNGTQR IRLVTRYIYN REEYLRFDSD VGEYRAVTEL DATA SEQUENCE GRHSAEYYNK QXXYLERTRA ELDTAcRHNY ETEVPTSLRR LEQPNVAISL DATA SEQUENCE SRTEALNHHN TLVcSVTDFY PAKIKVRWFR NGQEETVGVS STQLIRNGDW DATA SEQUENCE TFQVLVMLEM TPHQGEVYTc HVEHPSLKSP ITVEWRAQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.476 176.600 -0.207 0.000 1.382 4 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 R N 2.236 122.514 120.500 -0.371 0.000 2.340 5 R HA 0.463 4.803 4.340 0.001 0.000 0.300 5 R C -0.286 175.509 176.300 -0.843 0.000 1.069 5 R CA -0.251 55.563 56.100 -0.477 0.000 0.984 5 R CB 0.685 30.791 30.300 -0.324 0.000 1.003 5 R HN 0.352 nan 8.270 nan 0.000 0.459 6 H N 2.439 121.169 119.070 -0.567 0.000 3.038 6 H HA 0.324 4.881 4.556 0.001 0.000 0.362 6 H C -1.235 173.644 175.328 -0.748 0.000 1.167 6 H CA -0.514 55.238 56.048 -0.493 0.000 1.197 6 H CB 1.411 31.036 29.762 -0.228 0.000 1.840 6 H HN 0.357 nan 8.280 nan 0.000 0.540 7 F N 0.838 120.882 119.950 0.157 0.000 2.565 7 F HA 0.551 5.078 4.527 0.001 0.000 0.313 7 F C -0.143 175.693 175.800 0.059 0.000 1.091 7 F CA -0.730 57.318 58.000 0.079 0.000 0.915 7 F CB 1.975 41.080 39.000 0.175 0.000 1.208 7 F HN 0.100 nan 8.300 nan 0.000 0.453 8 V N 2.138 122.124 119.914 0.120 0.000 3.007 8 V HA 0.529 4.649 4.120 0.001 0.000 0.311 8 V C -1.321 174.849 176.094 0.125 0.000 1.120 8 V CA -0.720 61.643 62.300 0.104 0.000 0.980 8 V CB 2.432 34.266 31.823 0.018 0.000 1.033 8 V HN 0.811 nan 8.190 nan 0.000 0.429 9 H N 2.783 121.945 119.070 0.153 0.000 2.865 9 H HA 0.587 5.143 4.556 0.001 0.000 0.362 9 H C -1.408 174.037 175.328 0.194 0.000 1.114 9 H CA -0.424 55.772 56.048 0.246 0.000 1.208 9 H CB 2.422 32.399 29.762 0.358 0.000 1.727 9 H HN 0.771 nan 8.280 nan 0.000 0.534 10 Q N 2.823 122.766 119.800 0.238 0.000 2.399 10 Q HA 0.395 4.736 4.340 0.001 0.000 0.276 10 Q C -1.436 174.736 176.000 0.288 0.000 1.098 10 Q CA -1.119 54.824 55.803 0.234 0.000 0.827 10 Q CB 3.178 31.949 28.738 0.055 0.000 1.386 10 Q HN 0.400 nan 8.270 nan 0.000 0.443 11 F N 1.144 121.130 119.950 0.060 0.000 2.562 11 F HA 0.459 4.987 4.527 0.001 0.000 0.319 11 F C -1.486 174.249 175.800 -0.109 0.000 1.154 11 F CA -0.541 57.401 58.000 -0.098 0.000 0.931 11 F CB 1.196 40.146 39.000 -0.083 0.000 1.198 11 F HN 0.268 nan 8.300 nan 0.000 0.444 12 K N 4.542 124.317 120.400 -1.041 0.000 2.323 12 K HA 0.678 4.998 4.320 0.001 0.000 0.259 12 K C -0.453 175.554 176.600 -0.988 0.000 0.947 12 K CA -1.061 54.758 56.287 -0.780 0.000 0.819 12 K CB 2.150 34.428 32.500 -0.371 0.000 1.109 12 K HN 0.814 nan 8.250 nan 0.000 0.429 13 G N 3.019 111.421 108.800 -0.663 0.000 2.588 13 G HA2 0.299 4.259 3.960 0.001 0.000 0.312 13 G HA3 0.299 4.259 3.960 0.001 0.000 0.312 13 G C -0.856 173.976 174.900 -0.114 0.000 1.257 13 G CA -0.493 44.407 45.100 -0.333 0.000 0.994 13 G HN 0.572 nan 8.290 nan 0.000 0.498 14 E N 1.308 121.486 120.200 -0.037 0.000 2.187 14 E HA 0.406 4.757 4.350 0.001 0.000 0.268 14 E C -0.908 175.747 176.600 0.092 0.000 0.896 14 E CA -0.709 55.705 56.400 0.023 0.000 0.766 14 E CB 2.135 31.898 29.700 0.106 0.000 1.142 14 E HN 0.303 nan 8.360 nan 0.000 0.408 15 c N 3.205 121.817 118.600 0.020 0.000 2.264 15 c HA 0.366 4.936 4.570 0.001 0.000 0.324 15 c C -0.700 173.303 174.090 -0.146 0.000 1.267 15 c CA -0.704 55.617 56.329 -0.014 0.000 1.618 15 c CB -1.027 41.571 42.510 0.145 0.000 2.278 15 c HN 0.689 nan 8.230 nan 0.000 0.499 16 Y N 2.484 122.616 120.300 -0.281 0.000 2.331 16 Y HA 0.619 5.169 4.550 0.001 0.000 0.338 16 Y C -0.114 175.600 175.900 -0.310 0.000 0.992 16 Y CA -0.519 57.511 58.100 -0.117 0.000 1.121 16 Y CB 0.763 39.185 38.460 -0.064 0.000 1.184 16 Y HN 0.545 nan 8.280 nan 0.000 0.469 17 F N 1.002 121.009 119.950 0.095 0.000 2.518 17 F HA 0.537 5.064 4.527 0.001 0.000 0.323 17 F C -0.128 175.686 175.800 0.023 0.000 1.129 17 F CA -1.209 56.791 58.000 0.001 0.000 0.920 17 F CB 1.772 40.700 39.000 -0.120 0.000 1.160 17 F HN 0.220 nan 8.300 nan 0.000 0.440 18 T N 2.125 116.770 114.554 0.151 0.000 2.829 18 T HA 0.318 4.668 4.350 0.001 0.000 0.280 18 T C -0.322 174.416 174.700 0.064 0.000 0.999 18 T CA -0.832 61.330 62.100 0.102 0.000 0.983 18 T CB 1.098 70.005 68.868 0.065 0.000 0.968 18 T HN 0.672 nan 8.240 nan 0.000 0.446 19 N N 2.228 120.966 118.700 0.065 0.000 2.614 19 N HA -0.180 4.561 4.740 0.001 0.000 0.276 19 N C 0.798 176.329 175.510 0.035 0.000 1.119 19 N CA 1.879 54.958 53.050 0.049 0.000 0.742 19 N CB -1.278 37.228 38.487 0.030 0.000 0.900 19 N HN 1.356 nan 8.380 nan 0.000 0.549 20 G N 1.531 110.369 108.800 0.063 0.000 2.583 20 G HA2 -0.369 3.591 3.960 0.001 0.000 0.292 20 G HA3 -0.369 3.591 3.960 0.001 0.000 0.292 20 G C 0.805 175.533 174.900 -0.286 0.000 1.203 20 G CA 1.581 46.679 45.100 -0.004 0.000 0.987 20 G HN 1.696 nan 8.290 nan 0.000 0.554 21 T N -2.319 112.088 114.554 -0.244 0.000 3.092 21 T HA 0.416 4.766 4.350 0.001 0.000 0.258 21 T C 1.419 176.079 174.700 -0.068 0.000 1.031 21 T CA 1.223 63.208 62.100 -0.192 0.000 0.925 21 T CB 0.674 69.459 68.868 -0.139 0.000 1.036 21 T HN 0.643 nan 8.240 nan 0.000 0.544 22 Q N 1.674 121.450 119.800 -0.040 0.000 2.319 22 Q HA 0.188 4.529 4.340 0.001 0.000 0.217 22 Q C -0.113 175.876 176.000 -0.019 0.000 0.924 22 Q CA -0.044 55.749 55.803 -0.017 0.000 0.964 22 Q CB -0.164 28.573 28.738 -0.002 0.000 1.025 22 Q HN 0.487 nan 8.270 nan 0.000 0.465 23 R N 0.168 120.647 120.500 -0.034 0.000 3.963 23 R HA 0.168 4.508 4.340 0.001 0.000 0.314 23 R C -2.080 174.171 176.300 -0.082 0.000 0.853 23 R CA -0.128 55.948 56.100 -0.040 0.000 1.136 23 R CB -0.072 30.218 30.300 -0.016 0.000 1.382 23 R HN 0.161 nan 8.270 nan 0.000 0.465 24 I N 3.509 124.005 120.570 -0.123 0.000 2.465 24 I HA 0.537 4.707 4.170 0.001 0.000 0.291 24 I C -0.207 175.807 176.117 -0.173 0.000 1.014 24 I CA -0.858 60.291 61.300 -0.251 0.000 1.093 24 I CB 2.093 39.918 38.000 -0.290 0.000 1.267 24 I HN 0.414 nan 8.210 nan 0.000 0.431 25 R N 5.460 125.854 120.500 -0.176 0.000 2.686 25 R HA 0.740 5.081 4.340 0.001 0.000 0.286 25 R C -1.994 174.297 176.300 -0.015 0.000 0.969 25 R CA -0.788 55.266 56.100 -0.077 0.000 0.898 25 R CB 2.052 32.301 30.300 -0.085 0.000 1.183 25 R HN 0.515 nan 8.270 nan 0.000 0.456 26 L N 4.367 125.617 121.223 0.046 0.000 2.376 26 L HA 0.547 4.887 4.340 0.001 0.000 0.275 26 L C -1.807 175.170 176.870 0.178 0.000 0.987 26 L CA -0.525 54.387 54.840 0.121 0.000 0.828 26 L CB 2.130 44.264 42.059 0.126 0.000 1.249 26 L HN 0.389 nan 8.230 nan 0.000 0.409 27 V N 3.392 123.406 119.914 0.166 0.000 2.577 27 V HA 0.733 4.854 4.120 0.001 0.000 0.303 27 V C -0.196 175.943 176.094 0.074 0.000 1.042 27 V CA -0.213 62.162 62.300 0.125 0.000 0.872 27 V CB 2.142 33.995 31.823 0.049 0.000 0.998 27 V HN 0.889 nan 8.190 nan 0.000 0.423 28 T N 2.503 117.111 114.554 0.089 0.000 2.863 28 T HA 0.841 5.192 4.350 0.001 0.000 0.285 28 T C -0.644 174.038 174.700 -0.029 0.000 1.009 28 T CA -0.982 61.094 62.100 -0.039 0.000 0.989 28 T CB 2.025 70.988 68.868 0.158 0.000 1.004 28 T HN 0.622 nan 8.240 nan 0.000 0.455 29 R N 1.062 121.411 120.500 -0.252 0.000 2.744 29 R HA 0.546 4.887 4.340 0.001 0.000 0.279 29 R C -1.660 174.442 176.300 -0.331 0.000 0.977 29 R CA -0.905 55.096 56.100 -0.166 0.000 0.906 29 R CB 1.879 32.081 30.300 -0.163 0.000 1.197 29 R HN 0.625 nan 8.270 nan 0.000 0.463 30 Y N 1.868 122.074 120.300 -0.157 0.000 2.328 30 Y HA 0.486 5.037 4.550 0.001 0.000 0.336 30 Y C -0.276 175.314 175.900 -0.517 0.000 0.960 30 Y CA -0.718 57.281 58.100 -0.168 0.000 1.134 30 Y CB 1.390 39.709 38.460 -0.235 0.000 1.166 30 Y HN 0.353 nan 8.280 nan 0.000 0.464 31 I N 3.661 124.092 120.570 -0.232 0.000 2.545 31 I HA 0.255 4.426 4.170 0.001 0.000 0.292 31 I C -1.316 174.634 176.117 -0.278 0.000 1.040 31 I CA -1.005 60.171 61.300 -0.205 0.000 1.068 31 I CB 1.652 39.583 38.000 -0.115 0.000 1.251 31 I HN 0.413 nan 8.210 nan 0.000 0.424 32 Y N 7.268 127.549 120.300 -0.033 0.000 2.334 32 Y HA 0.416 4.967 4.550 0.001 0.000 0.336 32 Y C 0.710 176.651 175.900 0.069 0.000 0.960 32 Y CA -0.433 57.681 58.100 0.023 0.000 1.164 32 Y CB 0.253 38.806 38.460 0.155 0.000 1.155 32 Y HN 0.767 nan 8.280 nan 0.000 0.478 33 N N 3.167 121.623 118.700 -0.407 0.000 2.453 33 N HA -0.339 4.401 4.740 0.001 0.000 0.177 33 N C 0.068 175.513 175.510 -0.109 0.000 0.529 33 N CA 2.249 55.124 53.050 -0.292 0.000 1.553 33 N CB -0.687 37.602 38.487 -0.329 0.000 1.408 33 N HN 0.804 nan 8.380 nan 0.000 0.400 34 R N 1.711 122.178 120.500 -0.054 0.000 2.629 34 R HA 0.286 4.626 4.340 0.001 0.000 0.408 34 R C -0.361 175.952 176.300 0.020 0.000 1.057 34 R CA -0.116 55.973 56.100 -0.017 0.000 1.119 34 R CB 0.855 31.145 30.300 -0.016 0.000 1.403 34 R HN 0.407 nan 8.270 nan 0.000 0.576 35 E N 1.997 122.237 120.200 0.065 0.000 2.145 35 E HA 0.095 4.446 4.350 0.001 0.000 0.270 35 E C -1.128 175.547 176.600 0.124 0.000 0.906 35 E CA -0.359 56.113 56.400 0.120 0.000 0.761 35 E CB 1.385 31.205 29.700 0.200 0.000 1.116 35 E HN 0.070 nan 8.360 nan 0.000 0.408 36 E N 4.900 125.132 120.200 0.053 0.000 2.001 36 E HA 0.054 4.405 4.350 0.001 0.000 0.279 36 E C -0.167 176.443 176.600 0.018 0.000 1.045 36 E CA -0.230 56.148 56.400 -0.037 0.000 0.833 36 E CB 0.347 30.018 29.700 -0.048 0.000 1.077 36 E HN 0.658 nan 8.360 nan 0.000 0.397 37 Y N 3.580 123.939 120.300 0.100 0.000 2.389 37 Y HA 0.221 4.771 4.550 0.001 0.000 0.292 37 Y C 0.101 176.056 175.900 0.093 0.000 1.117 37 Y CA -0.469 57.684 58.100 0.088 0.000 1.195 37 Y CB 0.195 38.707 38.460 0.088 0.000 1.076 37 Y HN 0.337 nan 8.280 nan 0.000 0.548 38 L N 1.539 122.593 121.223 -0.282 0.000 2.330 38 L HA 0.668 5.008 4.340 0.001 0.000 0.271 38 L C -0.756 176.158 176.870 0.073 0.000 1.013 38 L CA -1.759 53.068 54.840 -0.023 0.000 0.816 38 L CB 1.888 43.890 42.059 -0.096 0.000 1.287 38 L HN 0.340 nan 8.230 nan 0.000 0.435 39 R N 3.188 123.796 120.500 0.179 0.000 2.604 39 R HA 0.361 4.702 4.340 0.001 0.000 0.261 39 R C -2.360 174.004 176.300 0.107 0.000 1.080 39 R CA -0.584 55.611 56.100 0.158 0.000 0.917 39 R CB 1.320 31.642 30.300 0.037 0.000 1.252 39 R HN 0.597 nan 8.270 nan 0.000 0.456 40 F N 3.749 123.636 119.950 -0.104 0.000 2.493 40 F HA 0.445 4.972 4.527 0.001 0.000 0.329 40 F C -1.143 174.558 175.800 -0.166 0.000 1.126 40 F CA -0.635 57.189 58.000 -0.293 0.000 0.937 40 F CB 1.448 40.059 39.000 -0.649 0.000 1.146 40 F HN 0.422 nan 8.300 nan 0.000 0.442 41 D N 3.522 123.460 120.400 -0.770 0.000 2.649 41 D HA 0.244 4.885 4.640 0.001 0.000 0.249 41 D C 0.283 176.212 176.300 -0.618 0.000 1.112 41 D CA -0.252 53.476 54.000 -0.453 0.000 0.850 41 D CB 2.441 43.064 40.800 -0.294 0.000 1.399 41 D HN 0.564 nan 8.370 nan 0.000 0.503 42 S N 2.812 118.384 115.700 -0.213 0.000 2.353 42 S HA -0.197 4.274 4.470 0.001 0.000 0.222 42 S C 1.076 175.585 174.600 -0.152 0.000 1.035 42 S CA 1.379 59.530 58.200 -0.082 0.000 1.025 42 S CB -0.136 63.076 63.200 0.021 0.000 0.902 42 S HN 0.593 nan 8.310 nan 0.000 0.440 43 D N 1.042 121.352 120.400 -0.151 0.000 2.116 43 D HA -0.084 4.556 4.640 0.001 0.000 0.193 43 D C 1.972 178.178 176.300 -0.158 0.000 0.998 43 D CA 0.892 54.812 54.000 -0.132 0.000 0.836 43 D CB -0.607 40.116 40.800 -0.129 0.000 0.951 43 D HN 0.185 nan 8.370 nan 0.000 0.449 44 V N -0.825 118.953 119.914 -0.228 0.000 2.222 44 V HA 0.033 4.154 4.120 0.001 0.000 0.240 44 V C 2.166 178.120 176.094 -0.232 0.000 1.040 44 V CA 2.270 64.431 62.300 -0.231 0.000 0.988 44 V CB -0.807 30.837 31.823 -0.298 0.000 0.633 44 V HN 0.506 nan 8.190 nan 0.000 0.452 45 G N -0.319 108.251 108.800 -0.383 0.000 3.033 45 G HA2 -0.096 3.864 3.960 0.001 0.000 0.196 45 G HA3 -0.096 3.864 3.960 0.001 0.000 0.196 45 G C 0.174 174.915 174.900 -0.265 0.000 1.078 45 G CA 0.179 45.127 45.100 -0.255 0.000 0.805 45 G HN 0.672 nan 8.290 nan 0.000 0.472 46 E N -0.338 119.705 120.200 -0.261 0.000 2.355 46 E HA 0.707 5.057 4.350 0.001 0.000 0.261 46 E C -0.952 175.600 176.600 -0.079 0.000 0.943 46 E CA -1.288 55.094 56.400 -0.030 0.000 0.806 46 E CB 1.367 31.118 29.700 0.085 0.000 1.286 46 E HN 0.165 nan 8.360 nan 0.000 0.424 47 Y N 0.248 120.669 120.300 0.201 0.000 2.397 47 Y HA 0.263 4.813 4.550 0.001 0.000 0.335 47 Y C 0.473 176.422 175.900 0.082 0.000 1.213 47 Y CA 0.151 58.377 58.100 0.209 0.000 1.391 47 Y CB 0.758 39.386 38.460 0.281 0.000 1.293 47 Y HN 0.218 nan 8.280 nan 0.000 0.557 48 R N 1.043 121.665 120.500 0.203 0.000 2.740 48 R HA 0.661 5.002 4.340 0.001 0.000 0.273 48 R C -1.244 175.124 176.300 0.113 0.000 0.998 48 R CA -1.401 54.765 56.100 0.110 0.000 0.900 48 R CB 1.657 31.972 30.300 0.025 0.000 1.223 48 R HN 0.678 nan 8.270 nan 0.000 0.466 49 A N 1.272 124.144 122.820 0.087 0.000 2.328 49 A HA 0.448 4.768 4.320 0.001 0.000 0.284 49 A C 0.804 178.430 177.584 0.071 0.000 1.160 49 A CA -0.484 51.609 52.037 0.094 0.000 0.818 49 A CB 0.520 19.559 19.000 0.065 0.000 1.087 49 A HN 0.435 nan 8.150 nan 0.000 0.504 50 V N 1.970 121.936 119.914 0.087 0.000 2.922 50 V HA 0.067 4.187 4.120 0.001 0.000 0.242 50 V C 1.466 177.603 176.094 0.071 0.000 1.094 50 V CA 1.748 64.084 62.300 0.060 0.000 1.106 50 V CB -0.890 30.960 31.823 0.044 0.000 0.799 50 V HN 1.029 nan 8.190 nan 0.000 0.474 51 T N -3.620 111.002 114.554 0.113 0.000 2.598 51 T HA 0.385 4.735 4.350 0.001 0.000 0.254 51 T C 0.841 175.596 174.700 0.093 0.000 0.889 51 T CA -0.339 61.823 62.100 0.104 0.000 1.091 51 T CB 1.717 70.668 68.868 0.137 0.000 1.437 51 T HN -0.057 nan 8.240 nan 0.000 0.542 52 E N 0.487 120.732 120.200 0.076 0.000 2.021 52 E HA 0.117 4.468 4.350 0.001 0.000 0.189 52 E C 2.251 178.871 176.600 0.034 0.000 0.980 52 E CA 0.914 57.340 56.400 0.044 0.000 0.803 52 E CB -0.883 28.835 29.700 0.031 0.000 0.766 52 E HN 0.595 nan 8.360 nan 0.000 0.449 53 L N 0.341 121.572 121.223 0.013 0.000 2.211 53 L HA -0.206 4.134 4.340 0.001 0.000 0.216 53 L C 2.153 178.955 176.870 -0.113 0.000 1.092 53 L CA 1.409 56.179 54.840 -0.116 0.000 0.767 53 L CB -0.599 41.310 42.059 -0.250 0.000 0.894 53 L HN 0.180 nan 8.230 nan 0.000 0.437 54 G N -0.994 107.875 108.800 0.114 0.000 2.838 54 G HA2 -0.085 3.876 3.960 0.001 0.000 0.210 54 G HA3 -0.085 3.876 3.960 0.001 0.000 0.210 54 G C 1.493 176.465 174.900 0.119 0.000 1.153 54 G CA 0.227 45.472 45.100 0.243 0.000 0.778 54 G HN 0.247 nan 8.290 nan 0.000 0.539 55 R N 0.209 120.734 120.500 0.041 0.000 2.227 55 R HA -0.308 4.032 4.340 0.001 0.000 0.246 55 R C 1.931 178.152 176.300 -0.133 0.000 1.119 55 R CA 2.577 58.631 56.100 -0.076 0.000 0.930 55 R CB -0.595 29.612 30.300 -0.155 0.000 0.912 55 R HN 0.497 nan 8.270 nan 0.000 0.435 56 H N -0.821 118.276 119.070 0.044 0.000 2.562 56 H HA 0.225 4.781 4.556 0.001 0.000 0.267 56 H C 2.084 177.472 175.328 0.101 0.000 0.959 56 H CA 0.732 56.812 56.048 0.054 0.000 1.204 56 H CB 0.497 30.268 29.762 0.014 0.000 1.430 56 H HN 0.228 nan 8.280 nan 0.000 0.545 57 S N 0.537 116.357 115.700 0.200 0.000 2.383 57 S HA -0.221 4.249 4.470 0.001 0.000 0.229 57 S C 2.382 177.149 174.600 0.278 0.000 1.030 57 S CA 0.852 59.197 58.200 0.242 0.000 1.002 57 S CB -0.261 63.051 63.200 0.188 0.000 0.829 57 S HN 0.593 nan 8.310 nan 0.000 0.467 58 A N 1.782 124.715 122.820 0.189 0.000 1.829 58 A HA -0.217 4.104 4.320 0.001 0.000 0.216 58 A C 1.977 179.695 177.584 0.224 0.000 1.207 58 A CA 1.829 53.981 52.037 0.192 0.000 0.622 58 A CB -1.119 17.971 19.000 0.150 0.000 0.846 58 A HN 0.546 nan 8.150 nan 0.000 0.447 59 E N -1.807 118.504 120.200 0.186 0.000 2.197 59 E HA -0.319 4.032 4.350 0.001 0.000 0.205 59 E C 1.781 178.482 176.600 0.169 0.000 1.029 59 E CA 2.193 58.691 56.400 0.165 0.000 0.828 59 E CB -0.320 29.479 29.700 0.165 0.000 0.737 59 E HN 0.733 nan 8.360 nan 0.000 0.464 60 Y N -0.441 119.905 120.300 0.077 0.000 2.153 60 Y HA -0.195 4.356 4.550 0.001 0.000 0.289 60 Y C 1.846 177.671 175.900 -0.125 0.000 1.127 60 Y CA 1.728 59.821 58.100 -0.012 0.000 1.131 60 Y CB -0.625 37.851 38.460 0.026 0.000 0.995 60 Y HN 0.067 nan 8.280 nan 0.000 0.505 61 Y N 0.945 121.105 120.300 -0.233 0.000 2.333 61 Y HA -0.246 4.304 4.550 0.001 0.000 0.290 61 Y C 2.298 177.992 175.900 -0.342 0.000 1.144 61 Y CA 1.675 59.500 58.100 -0.458 0.000 1.228 61 Y CB -0.533 37.457 38.460 -0.782 0.000 0.985 61 Y HN 0.265 nan 8.280 nan 0.000 0.542 62 N N -0.035 118.687 118.700 0.037 0.000 2.132 62 N HA -0.152 4.588 4.740 0.001 0.000 0.187 62 N C 1.922 177.402 175.510 -0.050 0.000 1.038 62 N CA 1.100 54.228 53.050 0.129 0.000 0.846 62 N CB -0.541 38.053 38.487 0.179 0.000 1.012 62 N HN 0.271 nan 8.380 nan 0.000 0.429 63 K N 0.561 120.891 120.400 -0.116 0.000 2.218 63 K HA -0.135 4.186 4.320 0.001 0.000 0.205 63 K C 0.485 176.895 176.600 -0.318 0.000 1.046 63 K CA 1.157 57.343 56.287 -0.168 0.000 0.933 63 K CB 0.257 32.670 32.500 -0.145 0.000 0.728 63 K HN 0.140 nan 8.250 nan 0.000 0.454 68 L N 1.987 123.392 121.223 0.304 0.000 2.125 68 L HA -0.369 3.972 4.340 0.001 0.000 0.234 68 L C 2.365 179.363 176.870 0.213 0.000 1.110 68 L CA 2.963 58.011 54.840 0.345 0.000 0.832 68 L CB -0.673 41.547 42.059 0.268 0.000 0.922 68 L HN 0.432 nan 8.230 nan 0.000 0.449 69 E N -0.129 120.150 120.200 0.131 0.000 2.019 69 E HA -0.273 4.077 4.350 0.001 0.000 0.208 69 E C 2.327 178.974 176.600 0.078 0.000 1.030 69 E CA 2.278 58.732 56.400 0.090 0.000 0.856 69 E CB -0.520 29.212 29.700 0.054 0.000 0.781 69 E HN 0.491 nan 8.360 nan 0.000 0.471 70 R N -0.645 119.901 120.500 0.076 0.000 2.134 70 R HA -0.178 4.163 4.340 0.001 0.000 0.248 70 R C 2.561 178.876 176.300 0.024 0.000 1.143 70 R CA 2.271 58.404 56.100 0.056 0.000 0.957 70 R CB -0.894 29.451 30.300 0.075 0.000 0.867 70 R HN 0.346 nan 8.270 nan 0.000 0.441 71 T N 0.392 114.964 114.554 0.030 0.000 2.635 71 T HA -0.180 4.171 4.350 0.001 0.000 0.267 71 T C 1.704 176.238 174.700 -0.276 0.000 1.040 71 T CA 1.509 63.508 62.100 -0.168 0.000 1.156 71 T CB -0.239 68.484 68.868 -0.243 0.000 0.863 71 T HN 0.339 nan 8.240 nan 0.000 0.430 72 R N 0.896 121.343 120.500 -0.087 0.000 2.249 72 R HA 0.045 4.385 4.340 0.001 0.000 0.230 72 R C 2.460 178.784 176.300 0.039 0.000 1.121 72 R CA 1.014 57.157 56.100 0.072 0.000 0.997 72 R CB -0.271 30.130 30.300 0.169 0.000 0.867 72 R HN 0.380 nan 8.270 nan 0.000 0.465 73 A N 0.584 123.410 122.820 0.010 0.000 2.095 73 A HA -0.022 4.299 4.320 0.001 0.000 0.212 73 A C 1.590 179.180 177.584 0.009 0.000 1.162 73 A CA 0.324 52.371 52.037 0.018 0.000 0.753 73 A CB 0.099 19.111 19.000 0.021 0.000 0.840 73 A HN 0.222 nan 8.150 nan 0.000 0.468 74 E N -0.199 119.991 120.200 -0.017 0.000 2.268 74 E HA -0.112 4.239 4.350 0.001 0.000 0.195 74 E C 1.650 178.265 176.600 0.024 0.000 0.995 74 E CA 0.509 56.908 56.400 -0.001 0.000 0.836 74 E CB -0.222 29.465 29.700 -0.022 0.000 0.763 74 E HN 0.643 nan 8.360 nan 0.000 0.491 75 L N 0.848 122.082 121.223 0.018 0.000 2.447 75 L HA -0.219 4.122 4.340 0.001 0.000 0.225 75 L C 1.093 177.992 176.870 0.049 0.000 1.148 75 L CA 1.124 55.983 54.840 0.031 0.000 0.808 75 L CB 0.122 42.206 42.059 0.042 0.000 0.928 75 L HN 0.107 nan 8.230 nan 0.000 0.448 76 D N -2.274 118.163 120.400 0.063 0.000 3.084 76 D HA -0.063 4.577 4.640 0.001 0.000 0.294 76 D C 1.991 178.364 176.300 0.121 0.000 1.165 76 D CA 1.375 55.429 54.000 0.091 0.000 1.008 76 D CB -0.239 40.602 40.800 0.069 0.000 1.266 76 D HN 0.288 nan 8.370 nan 0.000 0.449 77 T N 0.229 114.824 114.554 0.067 0.000 2.721 77 T HA -0.139 4.212 4.350 0.001 0.000 0.268 77 T C 1.784 176.523 174.700 0.066 0.000 1.038 77 T CA 1.950 64.061 62.100 0.019 0.000 1.145 77 T CB -0.044 68.815 68.868 -0.015 0.000 0.858 77 T HN 0.106 nan 8.240 nan 0.000 0.459 78 A N -0.109 122.782 122.820 0.118 0.000 2.050 78 A HA 0.349 4.669 4.320 0.001 0.000 0.214 78 A C 2.733 180.463 177.584 0.242 0.000 1.577 78 A CA 0.572 52.711 52.037 0.170 0.000 0.752 78 A CB -0.720 18.352 19.000 0.120 0.000 1.220 78 A HN 0.610 nan 8.150 nan 0.000 0.543 79 c N -0.453 118.269 118.600 0.203 0.000 2.491 79 c HA -0.019 4.552 4.570 0.001 0.000 0.283 79 c C 2.768 177.104 174.090 0.410 0.000 1.238 79 c CA 1.313 57.814 56.329 0.286 0.000 1.735 79 c CB -1.220 41.312 42.510 0.038 0.000 2.080 79 c HN 0.712 nan 8.230 nan 0.000 0.463 80 R N 0.157 120.817 120.500 0.266 0.000 2.112 80 R HA -0.242 4.098 4.340 0.001 0.000 0.242 80 R C 2.184 178.652 176.300 0.281 0.000 1.137 80 R CA 2.549 58.806 56.100 0.262 0.000 0.944 80 R CB -0.792 29.600 30.300 0.153 0.000 0.857 80 R HN 0.779 nan 8.270 nan 0.000 0.435 81 H N 0.522 119.693 119.070 0.167 0.000 2.355 81 H HA -0.166 4.391 4.556 0.001 0.000 0.293 81 H C 1.729 177.151 175.328 0.156 0.000 1.060 81 H CA 2.688 58.817 56.048 0.135 0.000 1.167 81 H CB -0.669 29.154 29.762 0.101 0.000 1.376 81 H HN 0.277 nan 8.280 nan 0.000 0.549 82 N N -0.491 118.250 118.700 0.069 0.000 2.103 82 N HA -0.302 4.438 4.740 0.001 0.000 0.200 82 N C 1.633 177.133 175.510 -0.016 0.000 1.016 82 N CA 1.847 54.902 53.050 0.008 0.000 0.890 82 N CB -1.084 37.504 38.487 0.168 0.000 1.075 82 N HN 0.504 nan 8.380 nan 0.000 0.506 83 Y N 2.320 122.586 120.300 -0.056 0.000 2.723 83 Y HA -0.238 4.313 4.550 0.001 0.000 0.286 83 Y C 1.170 176.999 175.900 -0.119 0.000 1.159 83 Y CA 0.752 58.744 58.100 -0.180 0.000 1.442 83 Y CB -0.396 37.917 38.460 -0.246 0.000 0.959 83 Y HN 0.092 nan 8.280 nan 0.000 0.581 84 E N -0.799 119.325 120.200 -0.126 0.000 2.691 84 E HA -0.391 3.960 4.350 0.001 0.000 0.273 84 E C 1.846 178.335 176.600 -0.185 0.000 1.258 84 E CA 2.279 58.556 56.400 -0.205 0.000 1.072 84 E CB -1.029 28.394 29.700 -0.462 0.000 0.873 84 E HN 0.743 nan 8.360 nan 0.000 0.400 85 T N -3.797 110.642 114.554 -0.193 0.000 3.019 85 T HA 0.105 4.456 4.350 0.001 0.000 0.247 85 T C 1.499 176.103 174.700 -0.161 0.000 0.992 85 T CA 0.045 62.056 62.100 -0.147 0.000 1.036 85 T CB 0.254 69.053 68.868 -0.114 0.000 1.063 85 T HN -0.102 nan 8.240 nan 0.000 0.476 86 E N 1.805 121.871 120.200 -0.224 0.000 2.072 86 E HA -0.015 4.335 4.350 0.001 0.000 0.191 86 E C 2.481 178.901 176.600 -0.301 0.000 0.985 86 E CA 0.949 57.168 56.400 -0.302 0.000 0.801 86 E CB -0.659 28.734 29.700 -0.512 0.000 0.750 86 E HN 0.437 nan 8.360 nan 0.000 0.452 87 V N 2.419 122.149 119.914 -0.306 0.000 2.287 87 V HA -0.189 3.931 4.120 0.001 0.000 0.248 87 V C -0.431 175.588 176.094 -0.125 0.000 1.053 87 V CA 2.135 64.311 62.300 -0.206 0.000 1.027 87 V CB -1.912 29.837 31.823 -0.124 0.000 0.646 87 V HN 0.251 nan 8.190 nan 0.000 0.447 88 P HA -0.028 nan 4.420 nan 0.000 0.241 88 P C 0.951 178.195 177.300 -0.093 0.000 1.191 88 P CA 1.765 64.815 63.100 -0.084 0.000 0.771 88 P CB 0.175 31.830 31.700 -0.075 0.000 0.929 89 T N -4.347 110.138 114.554 -0.115 0.000 2.964 89 T HA 0.161 4.512 4.350 0.001 0.000 0.161 89 T C 1.891 176.527 174.700 -0.107 0.000 0.859 89 T CA 0.461 62.484 62.100 -0.128 0.000 1.015 89 T CB -0.860 67.913 68.868 -0.158 0.000 2.138 89 T HN -0.214 nan 8.240 nan 0.000 0.367 90 S N 2.090 117.730 115.700 -0.101 0.000 2.412 90 S HA -0.143 4.327 4.470 0.001 0.000 0.246 90 S C 1.964 176.620 174.600 0.094 0.000 1.073 90 S CA 2.238 60.454 58.200 0.027 0.000 1.186 90 S CB -1.131 62.110 63.200 0.068 0.000 1.084 90 S HN 0.464 nan 8.310 nan 0.000 0.434 91 L N 0.554 121.761 121.223 -0.026 0.000 2.456 91 L HA 0.011 4.351 4.340 0.001 0.000 0.224 91 L C 2.487 179.371 176.870 0.023 0.000 1.148 91 L CA 0.783 55.610 54.840 -0.023 0.000 0.825 91 L CB -0.306 41.649 42.059 -0.173 0.000 0.937 91 L HN 0.217 nan 8.230 nan 0.000 0.450 92 R N 0.246 120.754 120.500 0.014 0.000 2.206 92 R HA 0.046 4.387 4.340 0.001 0.000 0.198 92 R C 1.215 177.555 176.300 0.068 0.000 0.986 92 R CA -0.236 55.877 56.100 0.022 0.000 1.029 92 R CB 0.282 30.569 30.300 -0.021 0.000 0.966 92 R HN 0.104 nan 8.270 nan 0.000 0.487 93 R N 1.314 121.861 120.500 0.080 0.000 2.538 93 R HA -0.076 4.265 4.340 0.001 0.000 0.273 93 R C -0.996 175.454 176.300 0.252 0.000 0.967 93 R CA 0.833 56.980 56.100 0.078 0.000 1.101 93 R CB 0.222 30.463 30.300 -0.098 0.000 0.908 93 R HN 0.184 nan 8.270 nan 0.000 0.411 94 L N 4.731 126.066 121.223 0.188 0.000 2.534 94 L HA 0.211 4.552 4.340 0.001 0.000 0.259 94 L C -0.955 176.031 176.870 0.193 0.000 1.108 94 L CA -0.434 54.557 54.840 0.252 0.000 0.905 94 L CB 1.662 43.824 42.059 0.172 0.000 1.138 94 L HN 0.591 nan 8.230 nan 0.000 0.475 95 E N 3.187 123.540 120.200 0.255 0.000 2.044 95 E HA 0.225 4.575 4.350 0.001 0.000 0.282 95 E C -0.329 176.311 176.600 0.068 0.000 1.031 95 E CA -0.292 56.196 56.400 0.147 0.000 0.824 95 E CB 1.305 31.105 29.700 0.165 0.000 1.076 95 E HN 0.479 nan 8.360 nan 0.000 0.395 96 Q N 3.568 123.373 119.800 0.008 0.000 2.479 96 Q HA 0.067 4.407 4.340 0.001 0.000 0.267 96 Q C -1.815 174.157 176.000 -0.046 0.000 1.071 96 Q CA -0.760 54.999 55.803 -0.074 0.000 0.935 96 Q CB 0.229 28.949 28.738 -0.030 0.000 1.295 96 Q HN 0.329 nan 8.270 nan 0.000 0.476 97 P HA 0.250 nan 4.420 nan 0.000 0.314 97 P C -1.047 176.269 177.300 0.027 0.000 1.306 97 P CA -0.560 62.559 63.100 0.031 0.000 0.782 97 P CB 1.045 32.692 31.700 -0.088 0.000 1.337 98 N N -1.045 117.696 118.700 0.068 0.000 2.352 98 N HA 0.374 5.114 4.740 0.001 0.000 0.291 98 N C -1.390 174.139 175.510 0.032 0.000 1.040 98 N CA -0.347 52.728 53.050 0.042 0.000 0.864 98 N CB 1.866 40.388 38.487 0.057 0.000 1.440 98 N HN 0.056 nan 8.380 nan 0.000 0.483 99 V N 0.850 120.766 119.914 0.004 0.000 2.448 99 V HA 0.915 5.036 4.120 0.001 0.000 0.295 99 V C -0.169 175.935 176.094 0.016 0.000 1.025 99 V CA -0.841 61.453 62.300 -0.011 0.000 0.859 99 V CB 1.198 32.988 31.823 -0.056 0.000 0.988 99 V HN 0.779 nan 8.190 nan 0.000 0.431 100 A N 5.393 128.233 122.820 0.033 0.000 2.486 100 A HA 0.899 5.219 4.320 0.001 0.000 0.300 100 A C -1.137 176.502 177.584 0.091 0.000 1.048 100 A CA -0.504 51.574 52.037 0.067 0.000 0.696 100 A CB 1.403 20.445 19.000 0.070 0.000 1.278 100 A HN 0.745 nan 8.150 nan 0.000 0.405 101 I N 1.746 122.402 120.570 0.143 0.000 2.377 101 I HA 0.479 4.650 4.170 0.001 0.000 0.293 101 I C 0.092 176.298 176.117 0.148 0.000 0.987 101 I CA -0.129 61.286 61.300 0.192 0.000 1.185 101 I CB 2.142 40.320 38.000 0.296 0.000 1.341 101 I HN 0.642 nan 8.210 nan 0.000 0.455 102 S N 5.624 121.370 115.700 0.078 0.000 2.671 102 S HA 0.643 5.113 4.470 0.001 0.000 0.299 102 S C -1.078 173.479 174.600 -0.071 0.000 1.116 102 S CA -0.595 57.629 58.200 0.041 0.000 0.912 102 S CB 2.298 65.526 63.200 0.046 0.000 1.130 102 S HN 0.360 nan 8.310 nan 0.000 0.501 103 L N 1.504 122.706 121.223 -0.036 0.000 2.322 103 L HA 0.553 4.894 4.340 0.001 0.000 0.281 103 L C 1.149 177.979 176.870 -0.068 0.000 1.014 103 L CA 0.253 55.031 54.840 -0.103 0.000 0.815 103 L CB 1.293 43.350 42.059 -0.003 0.000 1.247 103 L HN 0.691 nan 8.230 nan 0.000 0.421 104 S N 3.743 119.377 115.700 -0.110 0.000 2.369 104 S HA -0.036 4.434 4.470 0.001 0.000 0.225 104 S C 0.499 175.076 174.600 -0.038 0.000 1.043 104 S CA 1.533 59.688 58.200 -0.075 0.000 1.074 104 S CB -0.068 63.074 63.200 -0.097 0.000 0.962 104 S HN 0.624 nan 8.310 nan 0.000 0.433 105 R N 0.410 120.892 120.500 -0.030 0.000 2.564 105 R HA 0.286 4.626 4.340 0.001 0.000 0.284 105 R C -1.009 175.295 176.300 0.008 0.000 1.031 105 R CA -0.357 55.738 56.100 -0.008 0.000 0.904 105 R CB 1.552 31.847 30.300 -0.008 0.000 1.199 105 R HN 0.048 nan 8.270 nan 0.000 0.443 106 T N 4.445 119.009 114.554 0.017 0.000 2.355 106 T HA -0.171 4.180 4.350 0.001 0.000 0.194 106 T C 0.188 174.909 174.700 0.034 0.000 1.049 106 T CA 1.045 63.163 62.100 0.030 0.000 1.211 106 T CB -0.394 68.484 68.868 0.017 0.000 0.997 106 T HN 0.485 nan 8.240 nan 0.000 0.448 107 E N -0.353 119.888 120.200 0.068 0.000 9.090 107 E HA -0.179 4.172 4.350 0.001 0.000 0.461 107 E C -0.137 176.502 176.600 0.065 0.000 1.349 107 E CA 1.237 57.687 56.400 0.083 0.000 2.342 107 E CB -0.396 29.335 29.700 0.051 0.000 1.029 107 E HN 0.991 nan 8.360 nan 0.000 0.388 108 A N 1.102 123.975 122.820 0.088 0.000 2.330 108 A HA 0.525 4.846 4.320 0.001 0.000 0.313 108 A C 0.821 178.443 177.584 0.063 0.000 1.124 108 A CA -0.612 51.468 52.037 0.072 0.000 0.774 108 A CB 0.629 19.700 19.000 0.118 0.000 1.198 108 A HN 0.310 nan 8.150 nan 0.000 0.465 109 L N 1.524 122.768 121.223 0.035 0.000 2.109 109 L HA 0.196 4.536 4.340 0.001 0.000 0.207 109 L C 1.397 178.377 176.870 0.184 0.000 1.086 109 L CA 1.441 56.325 54.840 0.073 0.000 0.760 109 L CB -0.398 41.611 42.059 -0.083 0.000 0.910 109 L HN 0.856 nan 8.230 nan 0.000 0.437 110 N N -2.321 116.517 118.700 0.230 0.000 3.718 110 N HA -0.123 4.618 4.740 0.001 0.000 0.172 110 N C -0.352 175.204 175.510 0.077 0.000 0.951 110 N CA 0.014 53.138 53.050 0.123 0.000 2.341 110 N CB -0.737 37.819 38.487 0.116 0.000 1.165 110 N HN 0.323 nan 8.380 nan 0.000 0.703 111 H N 0.198 119.211 119.070 -0.094 0.000 2.530 111 H HA 0.388 4.944 4.556 0.000 0.000 0.342 111 H C 0.288 175.530 175.328 -0.143 0.000 1.312 111 H CA 0.092 56.025 56.048 -0.192 0.000 1.376 111 H CB 0.294 29.899 29.762 -0.261 0.000 1.692 111 H HN 0.253 nan 8.280 nan 0.000 0.622 112 H N -0.246 118.860 119.070 0.059 0.000 3.145 112 H HA 0.238 4.795 4.556 0.000 0.000 0.263 112 H C -0.275 175.025 175.328 -0.047 0.000 1.057 112 H CA -0.322 55.710 56.048 -0.026 0.000 1.477 112 H CB -0.624 29.119 29.762 -0.032 0.000 1.529 112 H HN 0.299 nan 8.280 nan 0.000 0.508 113 N N 1.791 120.514 118.700 0.039 0.000 2.653 113 N HA 0.534 5.275 4.740 0.001 0.000 0.294 113 N C -0.925 174.470 175.510 -0.191 0.000 1.305 113 N CA -0.360 52.654 53.050 -0.059 0.000 0.827 113 N CB 2.269 40.698 38.487 -0.097 0.000 1.415 113 N HN 0.764 nan 8.380 nan 0.000 0.546 114 T N -0.899 113.507 114.554 -0.246 0.000 3.071 114 T HA 0.471 4.821 4.350 0.001 0.000 0.311 114 T C -0.493 173.967 174.700 -0.400 0.000 1.042 114 T CA -0.683 61.217 62.100 -0.333 0.000 1.028 114 T CB 0.669 69.398 68.868 -0.233 0.000 1.068 114 T HN 0.193 nan 8.240 nan 0.000 0.451 115 L N 2.406 123.268 121.223 -0.601 0.000 2.312 115 L HA 0.663 5.004 4.340 0.001 0.000 0.281 115 L C -0.348 176.345 176.870 -0.294 0.000 1.070 115 L CA -1.215 53.251 54.840 -0.623 0.000 0.805 115 L CB 1.553 42.962 42.059 -1.083 0.000 1.174 115 L HN 0.484 nan 8.230 nan 0.000 0.434 116 V N 2.702 122.591 119.914 -0.042 0.000 2.257 116 V HA 0.110 4.230 4.120 0.001 0.000 0.269 116 V C 0.120 176.374 176.094 0.265 0.000 1.040 116 V CA -0.556 61.824 62.300 0.133 0.000 0.813 116 V CB 1.230 33.081 31.823 0.046 0.000 1.065 116 V HN 0.888 nan 8.190 nan 0.000 0.457 117 c N 4.487 123.377 118.600 0.483 0.000 2.632 117 c HA 0.429 4.999 4.570 0.001 0.000 0.415 117 c C 0.966 175.112 174.090 0.092 0.000 1.332 117 c CA 0.189 56.613 56.329 0.159 0.000 1.874 117 c CB -0.239 42.120 42.510 -0.252 0.000 2.596 117 c HN 0.834 nan 8.230 nan 0.000 0.590 118 S N 4.613 120.349 115.700 0.061 0.000 2.601 118 S HA 0.382 4.853 4.470 0.001 0.000 0.312 118 S C -0.585 174.059 174.600 0.073 0.000 1.107 118 S CA -0.466 57.779 58.200 0.075 0.000 1.129 118 S CB 1.074 64.321 63.200 0.078 0.000 0.982 118 S HN 0.647 nan 8.310 nan 0.000 0.469 119 V N 4.400 124.376 119.914 0.103 0.000 2.348 119 V HA 0.523 4.643 4.120 0.001 0.000 0.270 119 V C 0.628 176.970 176.094 0.415 0.000 1.037 119 V CA -0.460 61.925 62.300 0.142 0.000 0.872 119 V CB 0.523 32.330 31.823 -0.026 0.000 1.002 119 V HN 0.923 nan 8.190 nan 0.000 0.464 120 T N -0.044 114.713 114.554 0.338 0.000 2.888 120 T HA 0.513 4.863 4.350 0.001 0.000 0.288 120 T C -0.062 174.791 174.700 0.255 0.000 1.063 120 T CA -0.557 61.708 62.100 0.275 0.000 1.010 120 T CB 1.693 70.635 68.868 0.122 0.000 1.214 120 T HN 0.521 nan 8.240 nan 0.000 0.533 121 D N -0.171 120.251 120.400 0.038 0.000 2.955 121 D HA -0.144 4.497 4.640 0.001 0.000 0.226 121 D C 0.015 176.363 176.300 0.079 0.000 1.178 121 D CA 1.213 55.216 54.000 0.005 0.000 0.808 121 D CB -1.814 39.007 40.800 0.035 0.000 1.099 121 D HN 0.622 nan 8.370 nan 0.000 0.421 122 F N -0.973 119.037 119.950 0.099 0.000 2.362 122 F HA 0.699 5.227 4.527 0.000 0.000 0.311 122 F C -0.004 176.017 175.800 0.369 0.000 1.161 122 F CA -1.283 56.777 58.000 0.100 0.000 1.085 122 F CB 0.701 39.675 39.000 -0.044 0.000 1.311 122 F HN -0.069 nan 8.300 nan 0.000 0.524 123 Y N 0.446 121.040 120.300 0.490 0.000 2.458 123 Y HA 0.268 4.818 4.550 0.001 0.000 0.330 123 Y C -2.892 173.307 175.900 0.498 0.000 1.292 123 Y CA -2.027 56.380 58.100 0.513 0.000 1.262 123 Y CB 1.026 39.673 38.460 0.311 0.000 1.324 123 Y HN 0.511 nan 8.280 nan 0.000 0.468 124 P HA 0.156 nan 4.420 nan 0.000 0.300 124 P C -0.092 177.169 177.300 -0.066 0.000 1.294 124 P CA 0.957 63.642 63.100 -0.693 0.000 0.757 124 P CB 0.547 31.944 31.700 -0.505 0.000 1.377 125 A N -1.826 120.795 122.820 -0.332 0.000 2.275 125 A HA 0.035 4.355 4.320 0.001 0.000 0.212 125 A C 1.196 178.675 177.584 -0.174 0.000 1.201 125 A CA 0.160 51.970 52.037 -0.378 0.000 0.843 125 A CB -0.709 17.623 19.000 -1.113 0.000 0.873 125 A HN 0.400 nan 8.150 nan 0.000 0.492 126 K N 0.792 121.061 120.400 -0.219 0.000 2.412 126 K HA 0.434 4.754 4.320 0.001 0.000 0.284 126 K C -1.095 175.353 176.600 -0.254 0.000 1.046 126 K CA 0.213 56.368 56.287 -0.221 0.000 0.999 126 K CB 0.077 32.440 32.500 -0.230 0.000 0.941 126 K HN 0.405 nan 8.250 nan 0.000 0.474 127 I N 2.601 123.073 120.570 -0.163 0.000 2.908 127 I HA 0.283 4.454 4.170 0.001 0.000 0.300 127 I C -1.999 174.047 176.117 -0.119 0.000 1.385 127 I CA -0.701 60.504 61.300 -0.158 0.000 1.004 127 I CB 1.936 39.803 38.000 -0.221 0.000 1.309 127 I HN 0.602 nan 8.210 nan 0.000 0.449 128 K N 5.757 126.096 120.400 -0.102 0.000 2.507 128 K HA 0.757 5.077 4.320 0.001 0.000 0.252 128 K C -2.182 174.382 176.600 -0.061 0.000 0.943 128 K CA -0.522 55.728 56.287 -0.061 0.000 0.808 128 K CB 1.983 34.472 32.500 -0.018 0.000 1.142 128 K HN 0.444 nan 8.250 nan 0.000 0.426 129 V N 3.958 123.830 119.914 -0.070 0.000 2.960 129 V HA 0.695 4.815 4.120 0.001 0.000 0.315 129 V C -1.022 175.017 176.094 -0.093 0.000 1.087 129 V CA -0.904 61.335 62.300 -0.102 0.000 0.982 129 V CB 1.993 33.726 31.823 -0.151 0.000 1.039 129 V HN 0.961 nan 8.190 nan 0.000 0.437 130 R N 1.254 121.665 120.500 -0.148 0.000 2.736 130 R HA 0.373 4.713 4.340 0.001 0.000 0.250 130 R C -2.139 173.990 176.300 -0.284 0.000 1.098 130 R CA -0.818 55.166 56.100 -0.194 0.000 0.978 130 R CB 0.658 30.829 30.300 -0.214 0.000 1.263 130 R HN 0.548 nan 8.270 nan 0.000 0.460 131 W N 1.851 123.027 121.300 -0.206 0.000 2.253 131 W HA 0.607 5.267 4.660 0.001 0.000 0.348 131 W C -0.346 175.959 176.519 -0.357 0.000 1.229 131 W CA -0.054 57.222 57.345 -0.114 0.000 1.335 131 W CB 0.837 30.271 29.460 -0.043 0.000 1.165 131 W HN 0.355 nan 8.180 nan 0.000 0.631 132 F N 0.492 120.715 119.950 0.454 0.000 2.601 132 F HA 0.402 4.929 4.527 0.001 0.000 0.309 132 F C -0.250 175.732 175.800 0.303 0.000 1.089 132 F CA -1.455 56.712 58.000 0.277 0.000 0.940 132 F CB 2.091 41.191 39.000 0.166 0.000 1.273 132 F HN 0.092 nan 8.300 nan 0.000 0.450 133 R N 2.953 123.675 120.500 0.370 0.000 2.352 133 R HA 0.355 4.696 4.340 0.001 0.000 0.304 133 R C -0.771 175.559 176.300 0.050 0.000 1.104 133 R CA -0.262 55.901 56.100 0.104 0.000 0.991 133 R CB 0.035 30.420 30.300 0.142 0.000 1.140 133 R HN 0.778 nan 8.270 nan 0.000 0.540 134 N N 3.196 121.892 118.700 -0.008 0.000 2.681 134 N HA -0.188 4.552 4.740 0.001 0.000 0.259 134 N C 0.489 176.019 175.510 0.033 0.000 1.066 134 N CA 1.304 54.351 53.050 -0.005 0.000 0.717 134 N CB -0.982 37.486 38.487 -0.031 0.000 0.885 134 N HN 1.091 nan 8.380 nan 0.000 0.547 135 G N -0.570 108.251 108.800 0.036 0.000 2.189 135 G HA2 -0.362 3.599 3.960 0.001 0.000 0.267 135 G HA3 -0.362 3.599 3.960 0.001 0.000 0.267 135 G C -0.051 174.913 174.900 0.108 0.000 0.975 135 G CA 0.780 45.847 45.100 -0.055 0.000 0.644 135 G HN 0.584 nan 8.290 nan 0.000 0.537 136 Q N 0.417 120.381 119.800 0.272 0.000 2.290 136 Q HA 0.303 4.643 4.340 0.001 0.000 0.259 136 Q C -0.064 176.219 176.000 0.471 0.000 0.941 136 Q CA -0.574 55.419 55.803 0.317 0.000 0.912 136 Q CB 1.110 29.949 28.738 0.169 0.000 1.244 136 Q HN 0.404 nan 8.270 nan 0.000 0.441 137 E N 2.610 123.027 120.200 0.363 0.000 2.493 137 E HA -0.072 4.279 4.350 0.001 0.000 0.255 137 E C -0.572 175.989 176.600 -0.064 0.000 0.999 137 E CA 0.393 56.729 56.400 -0.106 0.000 0.934 137 E CB 0.554 30.216 29.700 -0.064 0.000 0.940 137 E HN 0.342 nan 8.360 nan 0.000 0.473 138 E N 2.457 122.590 120.200 -0.111 0.000 2.070 138 E HA 0.003 4.354 4.350 0.001 0.000 0.282 138 E C 1.113 177.693 176.600 -0.033 0.000 1.104 138 E CA 0.033 56.437 56.400 0.006 0.000 0.876 138 E CB 1.128 30.879 29.700 0.085 0.000 1.055 138 E HN 0.597 nan 8.360 nan 0.000 0.401 139 T N -0.312 114.231 114.554 -0.018 0.000 2.809 139 T HA 0.018 4.369 4.350 0.001 0.000 0.260 139 T C 1.041 175.731 174.700 -0.016 0.000 1.039 139 T CA 0.363 62.450 62.100 -0.021 0.000 1.141 139 T CB 0.227 69.090 68.868 -0.009 0.000 0.869 139 T HN 0.113 nan 8.240 nan 0.000 0.437 140 V N 0.576 120.481 119.914 -0.014 0.000 2.815 140 V HA 0.714 4.834 4.120 0.001 0.000 0.314 140 V C 1.335 177.404 176.094 -0.042 0.000 1.064 140 V CA -0.090 62.197 62.300 -0.022 0.000 0.952 140 V CB 0.931 32.744 31.823 -0.017 0.000 1.020 140 V HN 0.763 nan 8.190 nan 0.000 0.439 141 G N 2.433 111.199 108.800 -0.056 0.000 2.238 141 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 141 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 141 G C 0.063 174.898 174.900 -0.108 0.000 0.996 141 G CA -0.064 44.978 45.100 -0.096 0.000 0.632 141 G HN 1.033 nan 8.290 nan 0.000 0.503 142 V N 1.030 120.909 119.914 -0.059 0.000 3.003 142 V HA 0.781 4.902 4.120 0.001 0.000 0.305 142 V C 0.593 176.688 176.094 0.002 0.000 1.078 142 V CA 0.201 62.499 62.300 -0.003 0.000 1.083 142 V CB 1.208 33.079 31.823 0.080 0.000 1.039 142 V HN 1.768 nan 8.190 nan 0.000 0.481 143 S N 0.960 116.678 115.700 0.030 0.000 2.608 143 S HA 0.679 5.150 4.470 0.001 0.000 0.285 143 S C -0.841 173.785 174.600 0.044 0.000 1.108 143 S CA -0.296 57.915 58.200 0.018 0.000 0.858 143 S CB 1.349 64.544 63.200 -0.009 0.000 1.077 143 S HN 1.663 nan 8.310 nan 0.000 0.450 144 S N 0.448 116.170 115.700 0.037 0.000 2.627 144 S HA 0.861 5.332 4.470 0.001 0.000 0.283 144 S C -0.064 174.558 174.600 0.036 0.000 1.127 144 S CA -0.384 57.845 58.200 0.049 0.000 0.863 144 S CB 1.189 64.420 63.200 0.052 0.000 1.121 144 S HN 1.744 nan 8.310 nan 0.000 0.479 145 T N -0.015 114.566 114.554 0.045 0.000 2.899 145 T HA 0.286 4.637 4.350 0.001 0.000 0.295 145 T C -0.175 174.548 174.700 0.038 0.000 1.033 145 T CA -0.545 61.578 62.100 0.038 0.000 1.084 145 T CB 0.165 69.061 68.868 0.046 0.000 0.979 145 T HN 0.586 nan 8.240 nan 0.000 0.532 146 Q N 2.346 122.162 119.800 0.027 0.000 2.286 146 Q HA 0.150 4.491 4.340 0.001 0.000 0.265 146 Q C 0.386 176.408 176.000 0.037 0.000 1.080 146 Q CA -0.221 55.595 55.803 0.022 0.000 0.906 146 Q CB 0.580 29.325 28.738 0.012 0.000 1.227 146 Q HN 0.785 nan 8.270 nan 0.000 0.409 147 L N 3.975 125.225 121.223 0.045 0.000 3.184 147 L HA -0.181 4.159 4.340 0.001 0.000 0.355 147 L C -0.659 176.265 176.870 0.090 0.000 1.167 147 L CA 0.504 55.388 54.840 0.073 0.000 0.816 147 L CB 0.249 42.322 42.059 0.023 0.000 1.165 147 L HN 0.537 nan 8.230 nan 0.000 0.603 148 I N 6.341 126.984 120.570 0.122 0.000 2.385 148 I HA 0.307 4.478 4.170 0.001 0.000 0.294 148 I C 0.414 176.653 176.117 0.204 0.000 0.988 148 I CA -0.395 60.974 61.300 0.115 0.000 1.265 148 I CB 1.284 39.318 38.000 0.055 0.000 1.388 148 I HN 0.655 nan 8.210 nan 0.000 0.480 149 R N 5.808 126.396 120.500 0.145 0.000 2.247 149 R HA 0.253 4.593 4.340 0.001 0.000 0.329 149 R C 0.298 176.484 176.300 -0.190 0.000 1.014 149 R CA -0.494 55.591 56.100 -0.024 0.000 0.907 149 R CB 0.483 30.834 30.300 0.085 0.000 1.146 149 R HN 0.611 nan 8.270 nan 0.000 0.499 150 N N 2.821 121.349 118.700 -0.286 0.000 2.348 150 N HA -0.117 4.624 4.740 0.001 0.000 0.185 150 N C 1.250 176.645 175.510 -0.191 0.000 1.019 150 N CA 1.499 54.427 53.050 -0.203 0.000 0.880 150 N CB 0.131 38.502 38.487 -0.194 0.000 0.965 150 N HN 0.933 nan 8.380 nan 0.000 0.437 151 G N 1.267 109.901 108.800 -0.276 0.000 2.268 151 G HA2 -0.299 3.662 3.960 0.001 0.000 0.240 151 G HA3 -0.299 3.662 3.960 0.001 0.000 0.240 151 G C 0.389 175.185 174.900 -0.174 0.000 1.010 151 G CA 0.579 45.540 45.100 -0.232 0.000 0.618 151 G HN 0.553 nan 8.290 nan 0.000 0.516 152 D N -0.777 119.560 120.400 -0.105 0.000 2.325 152 D HA 0.258 4.898 4.640 0.001 0.000 0.234 152 D C 0.703 177.106 176.300 0.172 0.000 1.122 152 D CA -0.438 53.593 54.000 0.051 0.000 0.850 152 D CB -0.744 40.054 40.800 -0.003 0.000 0.921 152 D HN 0.799 nan 8.370 nan 0.000 0.513 153 W N 0.093 121.240 121.300 -0.256 0.000 4.148 153 W HA -0.200 4.460 4.660 0.001 0.000 0.370 153 W C -0.122 176.209 176.519 -0.313 0.000 1.423 153 W CA 0.626 57.789 57.345 -0.304 0.000 0.769 153 W CB -2.717 26.534 29.460 -0.347 0.000 2.559 153 W HN 0.334 nan 8.180 nan 0.000 1.292 154 T N -2.811 111.562 114.554 -0.303 0.000 2.889 154 T HA 0.815 5.165 4.350 0.001 0.000 0.315 154 T C -0.650 173.650 174.700 -0.666 0.000 1.291 154 T CA -0.937 60.989 62.100 -0.290 0.000 1.028 154 T CB 2.084 70.864 68.868 -0.148 0.000 1.235 154 T HN -0.012 nan 8.240 nan 0.000 0.491 155 F N 0.849 120.553 119.950 -0.410 0.000 2.618 155 F HA 0.797 5.324 4.527 0.000 0.000 0.332 155 F C 0.402 175.595 175.800 -1.010 0.000 1.061 155 F CA -0.753 56.865 58.000 -0.637 0.000 0.974 155 F CB 2.160 40.756 39.000 -0.674 0.000 1.310 155 F HN 0.949 nan 8.300 nan 0.000 0.491 156 Q N -0.212 119.362 119.800 -0.376 0.000 2.693 156 Q HA 0.875 5.216 4.340 0.001 0.000 0.306 156 Q C -2.075 174.066 176.000 0.235 0.000 0.969 156 Q CA -1.185 54.578 55.803 -0.066 0.000 0.757 156 Q CB 2.934 31.677 28.738 0.009 0.000 1.494 156 Q HN 0.597 nan 8.270 nan 0.000 0.459 157 V N 0.429 120.534 119.914 0.319 0.000 3.022 157 V HA 0.398 4.519 4.120 0.001 0.000 0.272 157 V C -2.305 173.887 176.094 0.163 0.000 1.584 157 V CA -0.605 61.838 62.300 0.238 0.000 0.974 157 V CB 2.233 34.233 31.823 0.294 0.000 1.219 157 V HN 0.702 nan 8.190 nan 0.000 0.450 158 L N 5.903 127.195 121.223 0.115 0.000 2.341 158 L HA 0.772 5.112 4.340 0.001 0.000 0.278 158 L C -0.363 176.571 176.870 0.105 0.000 1.005 158 L CA -0.512 54.389 54.840 0.101 0.000 0.818 158 L CB 1.937 44.046 42.059 0.083 0.000 1.259 158 L HN 0.433 nan 8.230 nan 0.000 0.418 159 V N 3.909 123.909 119.914 0.142 0.000 2.350 159 V HA 0.485 4.605 4.120 0.001 0.000 0.285 159 V C 0.030 176.352 176.094 0.380 0.000 1.014 159 V CA -0.500 61.929 62.300 0.215 0.000 0.831 159 V CB 1.281 33.203 31.823 0.166 0.000 1.000 159 V HN 0.651 nan 8.190 nan 0.000 0.433 160 M N 5.317 125.033 119.600 0.193 0.000 2.359 160 M HA 0.595 5.075 4.480 0.001 0.000 0.322 160 M C -0.699 175.503 176.300 -0.164 0.000 1.166 160 M CA -0.528 54.790 55.300 0.030 0.000 1.067 160 M CB 1.213 33.786 32.600 -0.045 0.000 1.523 160 M HN 0.471 nan 8.290 nan 0.000 0.467 161 L N 1.894 122.815 121.223 -0.504 0.000 2.457 161 L HA 0.469 4.809 4.340 0.001 0.000 0.266 161 L C -0.871 175.677 176.870 -0.538 0.000 0.979 161 L CA -0.477 53.936 54.840 -0.712 0.000 0.857 161 L CB 1.276 42.451 42.059 -1.474 0.000 1.213 161 L HN 0.737 nan 8.230 nan 0.000 0.418 162 E N 5.326 125.320 120.200 -0.344 0.000 2.324 162 E HA 0.548 4.899 4.350 0.001 0.000 0.271 162 E C -0.874 175.555 176.600 -0.286 0.000 1.028 162 E CA 0.058 56.301 56.400 -0.261 0.000 0.890 162 E CB 0.591 30.191 29.700 -0.167 0.000 1.004 162 E HN 0.526 nan 8.360 nan 0.000 0.431 163 M N 1.543 120.972 119.600 -0.285 0.000 2.694 163 M HA 0.382 4.863 4.480 0.001 0.000 0.276 163 M C -1.246 174.931 176.300 -0.205 0.000 1.167 163 M CA -0.686 54.448 55.300 -0.276 0.000 0.849 163 M CB 1.647 33.938 32.600 -0.515 0.000 1.705 163 M HN 0.070 nan 8.290 nan 0.000 0.504 164 T N 2.942 117.403 114.554 -0.155 0.000 2.821 164 T HA 0.672 5.023 4.350 0.001 0.000 0.307 164 T C -2.719 171.807 174.700 -0.290 0.000 1.034 164 T CA -0.903 61.096 62.100 -0.168 0.000 0.953 164 T CB 0.879 69.666 68.868 -0.135 0.000 0.968 164 T HN 0.559 nan 8.240 nan 0.000 0.462 165 P HA 0.272 nan 4.420 nan 0.000 0.276 165 P C -0.328 176.870 177.300 -0.169 0.000 1.230 165 P CA -0.251 62.831 63.100 -0.030 0.000 0.776 165 P CB 1.243 33.057 31.700 0.191 0.000 0.888 166 H N 1.242 120.421 119.070 0.183 0.000 3.701 166 H HA 0.447 5.003 4.556 0.000 0.000 0.241 166 H C -0.145 175.243 175.328 0.100 0.000 1.585 166 H CA -0.048 56.066 56.048 0.111 0.000 1.538 166 H CB 0.145 29.957 29.762 0.083 0.000 0.731 166 H HN 0.329 nan 8.280 nan 0.000 0.768 167 Q N -0.755 119.177 119.800 0.221 0.000 2.331 167 Q HA 0.441 4.782 4.340 0.001 0.000 0.272 167 Q C 0.173 176.219 176.000 0.076 0.000 1.062 167 Q CA 0.110 55.979 55.803 0.111 0.000 0.806 167 Q CB 1.732 30.514 28.738 0.074 0.000 1.312 167 Q HN 0.908 nan 8.270 nan 0.000 0.431 168 G N 2.312 111.134 108.800 0.038 0.000 2.175 168 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 168 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 168 G C -0.220 174.685 174.900 0.009 0.000 0.982 168 G CA 0.149 45.257 45.100 0.014 0.000 0.641 168 G HN 0.509 nan 8.290 nan 0.000 0.527 169 E N -0.003 120.216 120.200 0.033 0.000 2.331 169 E HA 0.472 4.822 4.350 0.001 0.000 0.272 169 E C -0.185 176.378 176.600 -0.062 0.000 1.036 169 E CA -0.245 56.140 56.400 -0.026 0.000 0.864 169 E CB 1.841 31.566 29.700 0.042 0.000 1.035 169 E HN 0.147 nan 8.360 nan 0.000 0.408 170 V N 4.031 123.834 119.914 -0.184 0.000 2.540 170 V HA 0.278 4.399 4.120 0.001 0.000 0.302 170 V C -1.218 174.768 176.094 -0.180 0.000 1.035 170 V CA -0.806 61.456 62.300 -0.063 0.000 0.873 170 V CB 0.863 32.685 31.823 -0.002 0.000 0.992 170 V HN 0.548 nan 8.190 nan 0.000 0.428 171 Y N 1.861 122.393 120.300 0.387 0.000 2.326 171 Y HA 0.624 5.175 4.550 0.001 0.000 0.331 171 Y C 0.596 176.805 175.900 0.516 0.000 0.962 171 Y CA -0.622 57.746 58.100 0.447 0.000 1.167 171 Y CB 2.228 40.923 38.460 0.392 0.000 1.148 171 Y HN 0.649 nan 8.280 nan 0.000 0.463 172 T N 0.891 115.812 114.554 0.611 0.000 2.888 172 T HA 0.319 4.670 4.350 0.001 0.000 0.284 172 T C -0.891 173.999 174.700 0.318 0.000 1.017 172 T CA -0.678 61.676 62.100 0.423 0.000 1.022 172 T CB 1.505 70.558 68.868 0.308 0.000 1.013 172 T HN 0.711 nan 8.240 nan 0.000 0.465 173 c N 3.905 122.501 118.600 -0.007 0.000 2.242 173 c HA 0.425 4.995 4.570 0.001 0.000 0.317 173 c C 0.263 174.266 174.090 -0.146 0.000 1.087 173 c CA -0.656 55.410 56.329 -0.439 0.000 1.535 173 c CB -2.175 39.817 42.510 -0.863 0.000 1.893 173 c HN 1.057 nan 8.230 nan 0.000 0.426 174 H N 3.087 122.135 119.070 -0.037 0.000 2.975 174 H HA 0.436 4.992 4.556 0.001 0.000 0.303 174 H C -0.431 174.854 175.328 -0.072 0.000 1.023 174 H CA 0.817 56.893 56.048 0.046 0.000 1.473 174 H CB 0.582 30.546 29.762 0.337 0.000 1.498 174 H HN 0.505 nan 8.280 nan 0.000 0.549 175 V N 6.451 126.198 119.914 -0.279 0.000 2.443 175 V HA 0.215 4.335 4.120 0.001 0.000 0.293 175 V C -0.420 175.540 176.094 -0.224 0.000 1.021 175 V CA -0.698 61.472 62.300 -0.217 0.000 0.848 175 V CB 1.506 33.203 31.823 -0.209 0.000 0.998 175 V HN 0.849 nan 8.190 nan 0.000 0.424 176 E N 4.086 124.215 120.200 -0.118 0.000 2.195 176 E HA 0.672 5.022 4.350 0.001 0.000 0.271 176 E C -1.091 175.508 176.600 -0.001 0.000 0.923 176 E CA -0.697 55.669 56.400 -0.057 0.000 0.790 176 E CB 2.448 32.154 29.700 0.011 0.000 1.155 176 E HN 0.706 nan 8.360 nan 0.000 0.402 177 H N 2.037 121.045 119.070 -0.102 0.000 3.060 177 H HA 0.139 4.695 4.556 0.001 0.000 0.330 177 H C -2.512 172.791 175.328 -0.042 0.000 1.305 177 H CA -1.622 54.370 56.048 -0.093 0.000 1.209 177 H CB 1.918 31.598 29.762 -0.136 0.000 1.913 177 H HN 0.190 nan 8.280 nan 0.000 0.534 178 P HA -0.149 nan 4.420 nan 0.000 0.218 178 P C 1.372 178.776 177.300 0.173 0.000 1.148 178 P CA 2.288 65.357 63.100 -0.051 0.000 0.822 178 P CB 0.146 31.737 31.700 -0.182 0.000 0.784 179 S N -1.850 114.162 115.700 0.520 0.000 2.447 179 S HA -0.049 4.421 4.470 0.001 0.000 0.233 179 S C 0.721 175.406 174.600 0.141 0.000 1.006 179 S CA 0.642 59.014 58.200 0.288 0.000 0.957 179 S CB -0.867 62.444 63.200 0.185 0.000 0.773 179 S HN -0.072 nan 8.310 nan 0.000 0.507 180 L N 1.972 123.276 121.223 0.135 0.000 2.295 180 L HA 0.502 4.843 4.340 0.001 0.000 0.285 180 L C 1.229 178.120 176.870 0.034 0.000 1.035 180 L CA -0.328 54.542 54.840 0.050 0.000 0.806 180 L CB 1.335 43.402 42.059 0.013 0.000 1.214 180 L HN 0.037 nan 8.230 nan 0.000 0.426 181 K N 1.243 121.654 120.400 0.019 0.000 1.984 181 K HA 0.003 4.324 4.320 0.001 0.000 0.209 181 K C 0.227 176.829 176.600 0.004 0.000 1.046 181 K CA 1.076 57.370 56.287 0.013 0.000 0.934 181 K CB 0.288 32.794 32.500 0.009 0.000 0.717 181 K HN 0.749 nan 8.250 nan 0.000 0.438 182 S N 1.478 117.174 115.700 -0.008 0.000 2.501 182 S HA 0.468 4.938 4.470 0.001 0.000 0.301 182 S C -2.706 171.862 174.600 -0.054 0.000 1.096 182 S CA -1.754 56.433 58.200 -0.021 0.000 1.063 182 S CB 1.774 64.963 63.200 -0.019 0.000 1.042 182 S HN 0.012 nan 8.310 nan 0.000 0.494 183 P HA 0.297 nan 4.420 nan 0.000 0.276 183 P C -0.612 176.557 177.300 -0.219 0.000 1.235 183 P CA -0.266 62.705 63.100 -0.215 0.000 0.772 183 P CB 0.304 31.755 31.700 -0.415 0.000 0.871 184 I N 2.651 123.100 120.570 -0.202 0.000 2.588 184 I HA 0.132 4.302 4.170 0.001 0.000 0.283 184 I C 0.740 176.751 176.117 -0.176 0.000 1.119 184 I CA 0.532 61.743 61.300 -0.147 0.000 1.419 184 I CB 0.534 38.463 38.000 -0.118 0.000 1.394 184 I HN 0.383 nan 8.210 nan 0.000 0.562 185 T N 3.151 117.646 114.554 -0.097 0.000 2.861 185 T HA 0.680 5.030 4.350 0.001 0.000 0.287 185 T C -0.656 174.040 174.700 -0.007 0.000 1.003 185 T CA -0.769 61.303 62.100 -0.047 0.000 0.977 185 T CB 1.825 70.695 68.868 0.004 0.000 0.996 185 T HN 0.190 nan 8.240 nan 0.000 0.448 186 V N 2.699 122.622 119.914 0.015 0.000 2.443 186 V HA 0.415 4.536 4.120 0.001 0.000 0.293 186 V C -0.029 176.154 176.094 0.149 0.000 1.021 186 V CA -0.798 61.538 62.300 0.060 0.000 0.848 186 V CB 1.415 33.259 31.823 0.035 0.000 0.998 186 V HN 0.965 nan 8.190 nan 0.000 0.424 187 E N 2.757 123.062 120.200 0.176 0.000 2.318 187 E HA 0.491 4.841 4.350 0.001 0.000 0.265 187 E C -1.339 175.484 176.600 0.371 0.000 1.069 187 E CA -0.535 56.016 56.400 0.252 0.000 0.893 187 E CB 2.072 31.866 29.700 0.157 0.000 1.076 187 E HN 0.646 nan 8.360 nan 0.000 0.414 188 W N 1.702 123.126 121.300 0.207 0.000 3.405 188 W HA 0.306 4.967 4.660 0.001 0.000 0.329 188 W C -1.397 175.241 176.519 0.198 0.000 1.142 188 W CA -0.398 57.071 57.345 0.206 0.000 1.235 188 W CB 1.015 30.637 29.460 0.270 0.000 1.341 188 W HN 0.357 nan 8.180 nan 0.000 0.481 189 R N 3.905 124.001 120.500 -0.673 0.000 2.750 189 R HA 0.656 4.996 4.340 0.001 0.000 0.281 189 R C -0.004 175.654 176.300 -1.070 0.000 0.972 189 R CA -0.783 54.940 56.100 -0.629 0.000 0.912 189 R CB 2.014 32.148 30.300 -0.277 0.000 1.187 189 R HN 0.533 nan 8.270 nan 0.000 0.464 190 A N 2.689 125.153 122.820 -0.594 0.000 2.604 190 A HA 0.023 4.343 4.320 0.001 0.000 0.248 190 A C 0.418 177.881 177.584 -0.201 0.000 1.466 190 A CA -0.042 51.787 52.037 -0.346 0.000 1.222 190 A CB -0.487 18.519 19.000 0.010 0.000 0.945 190 A HN 0.679 nan 8.150 nan 0.000 0.600 191 Q N 0.000 119.646 119.800 -0.257 0.000 2.315 191 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 191 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 191 Q CB 0.000 28.649 28.738 -0.148 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481