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 2aw7_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.377 176.300 0.128 0.000 1.140 8 M CA 0.000 55.380 55.300 0.133 0.000 0.988 8 M CB 0.000 32.672 32.600 0.121 0.000 1.302 9 L N 2.804 124.081 121.223 0.089 0.000 2.189 9 L HA -0.143 4.198 4.340 0.000 0.000 0.214 9 L C 2.112 179.051 176.870 0.116 0.000 1.097 9 L CA 2.639 57.527 54.840 0.081 0.000 0.764 9 L CB -1.178 40.914 42.059 0.055 0.000 0.900 9 L HN 0.739 nan 8.230 nan 0.000 0.436 10 K N -0.476 120.006 120.400 0.137 0.000 2.362 10 K HA -0.151 4.169 4.320 0.000 0.000 0.202 10 K C 1.868 178.667 176.600 0.331 0.000 1.045 10 K CA 1.257 57.656 56.287 0.186 0.000 0.936 10 K CB -0.551 32.031 32.500 0.136 0.000 0.747 10 K HN 0.217 nan 8.250 nan 0.000 0.467 11 A N 2.092 125.102 122.820 0.317 0.000 2.084 11 A HA -0.094 4.226 4.320 0.000 0.000 0.221 11 A C 2.055 179.756 177.584 0.195 0.000 1.161 11 A CA 1.436 53.625 52.037 0.253 0.000 0.653 11 A CB -0.897 18.185 19.000 0.136 0.000 0.802 11 A HN 0.505 nan 8.150 nan 0.000 0.457 12 G N -1.245 107.677 108.800 0.205 0.000 3.452 12 G HA2 0.385 4.346 3.960 0.000 0.000 0.258 12 G HA3 0.385 4.346 3.960 0.000 0.000 0.258 12 G C 0.402 175.513 174.900 0.352 0.000 1.305 12 G CA 0.660 45.898 45.100 0.231 0.000 1.514 12 G HN 0.269 nan 8.290 nan 0.000 0.593 13 V N -0.771 119.372 119.914 0.382 0.000 4.732 13 V HA 0.088 4.208 4.120 0.000 0.000 0.145 13 V C 2.024 177.918 176.094 -0.333 0.000 1.249 13 V CA 0.720 63.115 62.300 0.159 0.000 1.164 13 V CB -0.435 31.510 31.823 0.204 0.000 1.415 13 V HN 0.471 nan 8.190 nan 0.000 0.617 14 H N 2.363 121.263 119.070 -0.283 0.000 2.435 14 H HA 0.021 4.577 4.556 0.000 0.000 0.309 14 H C 1.613 176.398 175.328 -0.907 0.000 1.041 14 H CA 1.426 57.279 56.048 -0.325 0.000 1.277 14 H CB -1.339 28.420 29.762 -0.004 0.000 1.455 14 H HN 0.463 nan 8.280 nan 0.000 0.581 15 F N -0.080 119.613 119.950 -0.429 0.000 1.376 15 F HA -0.230 4.297 4.527 0.000 0.000 0.068 15 F C 1.034 176.734 175.800 -0.168 0.000 0.130 15 F CA -0.017 57.810 58.000 -0.289 0.000 0.285 15 F CB -1.804 36.995 39.000 -0.335 0.000 0.743 15 F HN 0.583 nan 8.300 nan 0.000 0.664 16 G N 1.017 110.001 108.800 0.307 0.000 2.168 16 G HA2 0.278 4.239 3.960 0.000 0.000 0.240 16 G HA3 0.278 4.239 3.960 0.000 0.000 0.240 16 G C -0.786 173.986 174.900 -0.214 0.000 1.080 16 G CA 0.816 45.995 45.100 0.132 0.000 0.877 16 G HN 1.051 nan 8.290 nan 0.000 0.446 17 H N -0.180 118.969 119.070 0.132 0.000 2.905 17 H HA 0.466 5.022 4.556 0.000 0.000 0.280 17 H C -0.463 174.912 175.328 0.078 0.000 1.445 17 H CA -0.768 55.324 56.048 0.072 0.000 1.165 17 H CB 1.150 30.928 29.762 0.027 0.000 1.857 17 H HN 0.638 nan 8.280 nan 0.000 0.567 18 Q N 0.523 120.450 119.800 0.211 0.000 3.135 18 Q HA -0.152 4.188 4.340 0.000 0.000 0.048 18 Q C -0.325 175.702 176.000 0.045 0.000 1.656 18 Q CA 0.925 56.784 55.803 0.094 0.000 0.292 18 Q CB -0.412 28.395 28.738 0.115 0.000 0.586 18 Q HN 0.677 nan 8.270 nan 0.000 0.322 19 T N 1.377 115.863 114.554 -0.112 0.000 2.589 19 T HA 0.055 4.405 4.350 0.000 0.000 0.342 19 T C 1.087 175.762 174.700 -0.042 0.000 1.044 19 T CA 0.562 62.560 62.100 -0.169 0.000 1.020 19 T CB 0.332 68.929 68.868 -0.452 0.000 1.070 19 T HN 0.629 nan 8.240 nan 0.000 0.524 20 R N 0.869 121.389 120.500 0.034 0.000 2.514 20 R HA 0.001 4.341 4.340 0.000 0.000 0.216 20 R C 0.675 177.196 176.300 0.368 0.000 1.295 20 R CA 0.646 56.886 56.100 0.235 0.000 1.246 20 R CB -0.623 29.755 30.300 0.130 0.000 1.057 20 R HN 0.533 nan 8.270 nan 0.000 0.490 21 Y N 1.085 121.529 120.300 0.241 0.000 2.263 21 Y HA -0.142 4.409 4.550 0.000 0.000 0.292 21 Y C 1.559 177.700 175.900 0.402 0.000 1.130 21 Y CA -0.050 58.202 58.100 0.254 0.000 1.179 21 Y CB -0.988 37.553 38.460 0.134 0.000 0.998 21 Y HN 0.424 nan 8.280 nan 0.000 0.532 22 W N 1.577 122.897 121.300 0.034 0.000 2.782 22 W HA -0.362 4.298 4.660 0.000 0.000 0.240 22 W C -0.446 176.040 176.519 -0.054 0.000 0.771 22 W CA 0.526 57.782 57.345 -0.149 0.000 1.190 22 W CB -1.284 27.855 29.460 -0.535 0.000 1.160 22 W HN 0.366 nan 8.180 nan 0.000 0.495 23 N N 0.875 119.210 118.700 -0.609 0.000 2.648 23 N HA 0.229 4.969 4.740 0.000 0.000 0.272 23 N C -2.281 172.582 175.510 -1.079 0.000 1.118 23 N CA -0.858 51.707 53.050 -0.807 0.000 0.973 23 N CB 1.618 39.910 38.487 -0.325 0.000 1.565 23 N HN -0.124 nan 8.380 nan 0.000 0.542 24 P HA -0.174 nan 4.420 nan 0.000 0.219 24 P C 0.310 177.384 177.300 -0.377 0.000 1.144 24 P CA 1.331 63.843 63.100 -0.981 0.000 0.806 24 P CB 0.203 31.556 31.700 -0.577 0.000 0.771 25 K N -1.510 118.706 120.400 -0.307 0.000 2.525 25 K HA 0.086 4.406 4.320 0.000 0.000 0.192 25 K C 0.808 177.374 176.600 -0.057 0.000 1.029 25 K CA 0.588 56.788 56.287 -0.146 0.000 1.029 25 K CB -0.060 32.371 32.500 -0.116 0.000 0.814 25 K HN 0.163 nan 8.250 nan 0.000 0.503 26 M N 0.628 120.202 119.600 -0.043 0.000 2.869 26 M HA 0.098 4.578 4.480 0.000 0.000 0.338 26 M C 1.029 177.409 176.300 0.134 0.000 1.227 26 M CA 0.261 55.633 55.300 0.120 0.000 0.946 26 M CB 0.440 33.132 32.600 0.154 0.000 1.299 26 M HN 0.028 nan 8.290 nan 0.000 0.518 27 K N 1.699 122.105 120.400 0.010 0.000 2.044 27 K HA 0.057 4.377 4.320 0.000 0.000 0.204 27 K C -1.027 175.495 176.600 -0.129 0.000 1.045 27 K CA 0.768 57.087 56.287 0.054 0.000 0.951 27 K CB -0.436 32.099 32.500 0.058 0.000 0.738 27 K HN 0.060 nan 8.250 nan 0.000 0.443 28 P HA -0.079 nan 4.420 nan 0.000 0.236 28 P C -0.516 176.458 177.300 -0.544 0.000 1.172 28 P CA 0.854 63.606 63.100 -0.580 0.000 0.759 28 P CB 0.029 31.220 31.700 -0.847 0.000 0.843 29 F N -0.707 119.295 119.950 0.086 0.000 2.761 29 F HA 0.418 4.945 4.527 0.000 0.000 0.367 29 F C 0.314 176.191 175.800 0.129 0.000 1.386 29 F CA -0.974 57.078 58.000 0.087 0.000 1.177 29 F CB 0.044 39.080 39.000 0.060 0.000 1.092 29 F HN -0.227 nan 8.300 nan 0.000 0.517 30 I N -0.277 120.439 120.570 0.242 0.000 2.644 30 I HA 0.170 4.340 4.170 0.000 0.000 0.291 30 I C -0.194 176.061 176.117 0.231 0.000 1.180 30 I CA -0.661 60.790 61.300 0.252 0.000 1.040 30 I CB 2.605 40.761 38.000 0.261 0.000 1.255 30 I HN 0.010 nan 8.210 nan 0.000 0.422 31 F N 4.288 124.282 119.950 0.072 0.000 2.050 31 F HA 0.423 4.950 4.527 0.000 0.000 0.284 31 F C 1.378 177.176 175.800 -0.002 0.000 1.194 31 F CA 1.364 59.379 58.000 0.025 0.000 1.131 31 F CB -0.038 38.965 39.000 0.006 0.000 1.009 31 F HN 0.382 nan 8.300 nan 0.000 0.487 32 G N -1.474 107.418 108.800 0.153 0.000 3.086 32 G HA2 0.651 4.611 3.960 0.000 0.000 0.282 32 G HA3 0.651 4.611 3.960 0.000 0.000 0.282 32 G C -2.016 172.871 174.900 -0.022 0.000 1.343 32 G CA -0.284 44.803 45.100 -0.021 0.000 0.895 32 G HN 0.590 nan 8.290 nan 0.000 0.557 33 A N -0.632 122.121 122.820 -0.112 0.000 2.454 33 A HA 0.980 5.300 4.320 0.000 0.000 0.302 33 A C -0.273 177.245 177.584 -0.109 0.000 1.079 33 A CA -0.612 51.329 52.037 -0.161 0.000 0.731 33 A CB 1.752 20.520 19.000 -0.386 0.000 1.299 33 A HN 1.295 nan 8.150 nan 0.000 0.413 34 R N -0.145 120.307 120.500 -0.081 0.000 2.747 34 R HA 0.502 4.842 4.340 0.000 0.000 0.272 34 R C -0.502 175.774 176.300 -0.041 0.000 1.032 34 R CA -0.311 55.755 56.100 -0.056 0.000 0.896 34 R CB 0.308 30.587 30.300 -0.036 0.000 1.253 34 R HN 0.900 nan 8.270 nan 0.000 0.461 35 N N -0.150 118.532 118.700 -0.031 0.000 2.666 35 N HA -0.297 4.443 4.740 0.000 0.000 0.248 35 N C -1.023 174.472 175.510 -0.025 0.000 1.118 35 N CA 1.296 54.335 53.050 -0.018 0.000 0.722 35 N CB -1.037 37.450 38.487 0.000 0.000 1.050 35 N HN 0.840 nan 8.380 nan 0.000 0.550 36 K N -3.220 117.153 120.400 -0.046 0.000 3.167 36 K HA -0.088 4.232 4.320 0.000 0.000 0.272 36 K C -0.974 175.600 176.600 -0.043 0.000 1.137 36 K CA 1.023 57.278 56.287 -0.054 0.000 0.800 36 K CB -1.625 30.854 32.500 -0.036 0.000 1.253 36 K HN 0.765 nan 8.250 nan 0.000 0.497 37 V N -0.176 119.714 119.914 -0.040 0.000 2.924 37 V HA 0.451 4.571 4.120 0.000 0.000 0.300 37 V C -0.529 175.586 176.094 0.036 0.000 1.227 37 V CA -0.987 61.334 62.300 0.035 0.000 0.954 37 V CB 1.341 33.193 31.823 0.048 0.000 1.055 37 V HN 0.417 nan 8.190 nan 0.000 0.429 38 H N 5.988 125.053 119.070 -0.009 0.000 2.913 38 H HA 0.460 5.017 4.556 0.000 0.000 0.365 38 H C 0.017 175.382 175.328 0.062 0.000 1.155 38 H CA 0.349 56.406 56.048 0.015 0.000 1.417 38 H CB 0.448 30.240 29.762 0.051 0.000 1.386 38 H HN 0.526 nan 8.280 nan 0.000 0.614 39 I N 3.263 123.947 120.570 0.190 0.000 2.420 39 I HA 0.150 4.320 4.170 0.000 0.000 0.282 39 I C 0.114 176.360 176.117 0.215 0.000 1.019 39 I CA -0.538 60.866 61.300 0.174 0.000 1.130 39 I CB 0.231 38.300 38.000 0.115 0.000 1.262 39 I HN 0.488 nan 8.210 nan 0.000 0.454 40 I N 4.752 125.451 120.570 0.215 0.000 2.906 40 I HA -0.194 3.976 4.170 0.000 0.000 0.301 40 I C 1.066 177.289 176.117 0.177 0.000 1.221 40 I CA 0.360 61.789 61.300 0.215 0.000 1.435 40 I CB -0.049 38.074 38.000 0.206 0.000 1.345 40 I HN 0.558 nan 8.210 nan 0.000 0.558 41 N N 7.231 126.061 118.700 0.217 0.000 2.466 41 N HA 0.103 4.843 4.740 0.000 0.000 0.263 41 N C 0.666 176.215 175.510 0.064 0.000 1.178 41 N CA 0.007 53.164 53.050 0.179 0.000 0.983 41 N CB 0.421 39.123 38.487 0.358 0.000 1.331 41 N HN 0.539 nan 8.380 nan 0.000 0.500 42 L N 2.032 123.230 121.223 -0.043 0.000 2.083 42 L HA -0.089 4.251 4.340 0.000 0.000 0.209 42 L C 1.089 177.948 176.870 -0.019 0.000 1.083 42 L CA 1.029 55.864 54.840 -0.008 0.000 0.752 42 L CB -0.340 41.695 42.059 -0.040 0.000 0.899 42 L HN 0.540 nan 8.230 nan 0.000 0.433 43 E N 0.667 120.816 120.200 -0.085 0.000 2.902 43 E HA -0.123 4.228 4.350 0.000 0.000 0.231 43 E C 0.925 177.547 176.600 0.038 0.000 1.422 43 E CA 0.214 56.594 56.400 -0.033 0.000 1.418 43 E CB -0.061 29.599 29.700 -0.067 0.000 1.323 43 E HN 0.322 nan 8.360 nan 0.000 0.428 44 K N -1.707 118.708 120.400 0.025 0.000 2.195 44 K HA -0.020 4.300 4.320 0.000 0.000 0.153 44 K C 1.216 177.777 176.600 -0.066 0.000 1.989 44 K CA 0.285 56.591 56.287 0.031 0.000 1.067 44 K CB 0.109 32.673 32.500 0.108 0.000 1.964 44 K HN 0.013 nan 8.250 nan 0.000 0.482 45 T N 0.850 115.323 114.554 -0.135 0.000 2.904 45 T HA -0.113 4.238 4.350 0.000 0.000 0.267 45 T C 1.726 175.921 174.700 -0.842 0.000 1.059 45 T CA 1.338 63.176 62.100 -0.436 0.000 1.137 45 T CB -0.107 68.579 68.868 -0.303 0.000 0.879 45 T HN 0.181 nan 8.240 nan 0.000 0.467 46 V N 2.768 122.493 119.914 -0.315 0.000 2.252 46 V HA -0.108 4.013 4.120 0.000 0.000 0.249 46 V C -0.835 175.237 176.094 -0.037 0.000 1.056 46 V CA 1.715 64.010 62.300 -0.010 0.000 1.022 46 V CB -1.408 30.515 31.823 0.167 0.000 0.641 46 V HN 0.303 nan 8.190 nan 0.000 0.445 47 P HA -0.119 nan 4.420 nan 0.000 0.216 47 P C 2.075 179.357 177.300 -0.029 0.000 1.150 47 P CA 1.986 65.086 63.100 -0.000 0.000 0.837 47 P CB -0.222 31.485 31.700 0.012 0.000 0.786 48 M N -3.153 116.345 119.600 -0.170 0.000 2.358 48 M HA -0.100 4.380 4.480 0.000 0.000 0.264 48 M C 1.387 177.641 176.300 -0.077 0.000 1.064 48 M CA 1.449 56.657 55.300 -0.153 0.000 1.093 48 M CB -0.789 31.633 32.600 -0.296 0.000 1.401 48 M HN -0.093 nan 8.290 nan 0.000 0.440 49 F N 1.430 121.396 119.950 0.026 0.000 2.025 49 F HA -0.081 4.446 4.527 0.000 0.000 0.291 49 F C 2.149 177.986 175.800 0.062 0.000 1.150 49 F CA 1.211 59.257 58.000 0.076 0.000 1.166 49 F CB -1.492 37.617 39.000 0.182 0.000 0.995 49 F HN 0.214 nan 8.300 nan 0.000 0.474 50 N N 0.180 119.051 118.700 0.285 0.000 2.021 50 N HA -0.277 4.463 4.740 0.000 0.000 0.198 50 N C 1.801 177.339 175.510 0.048 0.000 1.041 50 N CA 1.466 54.597 53.050 0.135 0.000 0.862 50 N CB -0.526 38.032 38.487 0.119 0.000 1.048 50 N HN 0.352 nan 8.380 nan 0.000 0.427 51 E N 0.422 120.655 120.200 0.055 0.000 2.233 51 E HA -0.244 4.106 4.350 0.000 0.000 0.199 51 E C 1.655 178.181 176.600 -0.124 0.000 1.004 51 E CA 1.181 57.617 56.400 0.060 0.000 0.819 51 E CB 0.015 29.800 29.700 0.141 0.000 0.738 51 E HN 0.498 nan 8.360 nan 0.000 0.478 52 A N 0.201 122.814 122.820 -0.344 0.000 1.942 52 A HA 0.013 4.333 4.320 0.000 0.000 0.209 52 A C 1.942 179.250 177.584 -0.460 0.000 1.214 52 A CA -0.023 51.398 52.037 -1.028 0.000 0.686 52 A CB -0.287 18.305 19.000 -0.681 0.000 0.871 52 A HN 0.270 nan 8.150 nan 0.000 0.460 53 L N 0.450 121.580 121.223 -0.154 0.000 1.990 53 L HA -0.192 4.148 4.340 0.000 0.000 0.213 53 L C 2.802 179.598 176.870 -0.123 0.000 1.072 53 L CA 2.459 57.230 54.840 -0.113 0.000 0.755 53 L CB -1.516 40.524 42.059 -0.032 0.000 0.889 53 L HN 0.428 nan 8.230 nan 0.000 0.432 54 A N -0.439 122.338 122.820 -0.072 0.000 1.849 54 A HA -0.242 4.078 4.320 0.000 0.000 0.217 54 A C 1.961 179.541 177.584 -0.006 0.000 1.202 54 A CA 1.892 53.912 52.037 -0.028 0.000 0.629 54 A CB -0.749 18.256 19.000 0.009 0.000 0.834 54 A HN 0.537 nan 8.150 nan 0.000 0.447 55 E N -0.391 119.826 120.200 0.029 0.000 2.273 55 E HA -0.197 4.153 4.350 0.000 0.000 0.198 55 E C 1.924 178.619 176.600 0.159 0.000 1.002 55 E CA 0.971 57.467 56.400 0.160 0.000 0.828 55 E CB -0.417 29.507 29.700 0.372 0.000 0.747 55 E HN 0.693 nan 8.360 nan 0.000 0.491 56 L N 1.355 122.566 121.223 -0.019 0.000 2.049 56 L HA -0.099 4.242 4.340 0.000 0.000 0.203 56 L C 2.299 179.091 176.870 -0.129 0.000 1.074 56 L CA 1.109 55.814 54.840 -0.226 0.000 0.749 56 L CB -0.253 41.461 42.059 -0.575 0.000 0.907 56 L HN 0.100 nan 8.230 nan 0.000 0.439 57 N N 0.352 118.986 118.700 -0.109 0.000 2.381 57 N HA -0.248 4.493 4.740 0.000 0.000 0.182 57 N C 1.713 177.209 175.510 -0.023 0.000 1.025 57 N CA 0.932 53.938 53.050 -0.073 0.000 0.888 57 N CB -0.080 38.360 38.487 -0.077 0.000 0.965 57 N HN 0.302 nan 8.380 nan 0.000 0.438 58 K N 1.590 121.993 120.400 0.006 0.000 1.973 58 K HA -0.142 4.178 4.320 0.000 0.000 0.212 58 K C 2.078 178.705 176.600 0.044 0.000 1.047 58 K CA 1.581 57.888 56.287 0.033 0.000 0.937 58 K CB -0.406 32.131 32.500 0.062 0.000 0.721 58 K HN 0.337 nan 8.250 nan 0.000 0.440 59 I N -0.870 119.742 120.570 0.070 0.000 3.001 59 I HA 0.048 4.218 4.170 0.000 0.000 0.268 59 I C 1.923 178.075 176.117 0.059 0.000 1.267 59 I CA 1.206 62.554 61.300 0.080 0.000 1.472 59 I CB -0.462 37.614 38.000 0.127 0.000 1.089 59 I HN 0.053 nan 8.210 nan 0.000 0.468 60 A N 0.897 123.736 122.820 0.030 0.000 2.195 60 A HA 0.050 4.371 4.320 0.000 0.000 0.210 60 A C 2.390 179.976 177.584 0.004 0.000 1.165 60 A CA 0.789 52.834 52.037 0.013 0.000 0.806 60 A CB -0.754 18.230 19.000 -0.027 0.000 0.847 60 A HN 0.558 nan 8.150 nan 0.000 0.482 61 S N 0.982 116.686 115.700 0.006 0.000 2.370 61 S HA -0.194 4.277 4.470 0.000 0.000 0.226 61 S C 1.331 175.936 174.600 0.008 0.000 1.033 61 S CA 1.253 59.453 58.200 0.001 0.000 1.011 61 S CB -0.424 62.780 63.200 0.006 0.000 0.852 61 S HN 0.505 nan 8.310 nan 0.000 0.457 62 R N 1.806 122.318 120.500 0.021 0.000 3.907 62 R HA 0.408 4.748 4.340 0.000 0.000 0.241 62 R C 0.416 176.735 176.300 0.032 0.000 1.784 62 R CA 0.185 56.301 56.100 0.025 0.000 1.509 62 R CB -0.918 29.401 30.300 0.032 0.000 1.275 62 R HN 0.546 nan 8.270 nan 0.000 0.642 63 K N 0.239 120.653 120.400 0.022 0.000 3.016 63 K HA -0.172 4.148 4.320 0.000 0.000 0.262 63 K C 0.208 176.846 176.600 0.062 0.000 1.043 63 K CA 0.404 56.707 56.287 0.027 0.000 0.761 63 K CB -1.275 31.243 32.500 0.031 0.000 1.230 63 K HN 0.715 nan 8.250 nan 0.000 0.485 64 G N 1.740 110.578 108.800 0.062 0.000 2.464 64 G HA2 -0.113 3.847 3.960 0.000 0.000 0.231 64 G HA3 -0.113 3.847 3.960 0.000 0.000 0.231 64 G C -0.168 174.820 174.900 0.146 0.000 1.267 64 G CA -0.187 44.968 45.100 0.093 0.000 0.863 64 G HN 0.360 nan 8.290 nan 0.000 0.559 65 K N 2.760 123.273 120.400 0.188 0.000 2.166 65 K HA 0.114 4.434 4.320 0.000 0.000 0.273 65 K C -0.180 176.600 176.600 0.300 0.000 1.095 65 K CA -0.302 56.171 56.287 0.311 0.000 0.985 65 K CB 0.353 32.964 32.500 0.185 0.000 1.172 65 K HN 0.154 nan 8.250 nan 0.000 0.401 66 I N 3.657 124.411 120.570 0.307 0.000 2.342 66 I HA 0.170 4.340 4.170 0.000 0.000 0.291 66 I C -0.134 176.251 176.117 0.448 0.000 1.010 66 I CA -1.067 60.413 61.300 0.300 0.000 1.308 66 I CB 0.558 38.699 38.000 0.234 0.000 1.400 66 I HN 0.417 nan 8.210 nan 0.000 0.488 67 L N 7.796 129.276 121.223 0.428 0.000 2.316 67 L HA 0.493 4.833 4.340 0.000 0.000 0.280 67 L C -0.893 176.280 176.870 0.504 0.000 1.006 67 L CA -0.201 54.930 54.840 0.484 0.000 0.836 67 L CB 0.778 43.058 42.059 0.369 0.000 1.221 67 L HN 0.173 nan 8.230 nan 0.000 0.418 68 F N 4.509 124.671 119.950 0.353 0.000 2.420 68 F HA 0.422 4.949 4.527 0.000 0.000 0.352 68 F C 0.290 176.314 175.800 0.374 0.000 1.108 68 F CA -0.264 57.965 58.000 0.381 0.000 1.162 68 F CB 1.280 40.467 39.000 0.311 0.000 1.118 68 F HN 0.078 nan 8.300 nan 0.000 0.510 69 V N 3.292 123.449 119.914 0.405 0.000 2.384 69 V HA 0.863 4.983 4.120 0.000 0.000 0.287 69 V C 0.171 176.426 176.094 0.268 0.000 1.020 69 V CA -0.546 61.962 62.300 0.346 0.000 0.850 69 V CB 1.148 33.130 31.823 0.265 0.000 0.987 69 V HN 0.897 nan 8.190 nan 0.000 0.436 70 G N 2.325 111.292 108.800 0.278 0.000 2.732 70 G HA2 0.582 4.542 3.960 0.000 0.000 0.296 70 G HA3 0.582 4.542 3.960 0.000 0.000 0.296 70 G C -0.296 174.709 174.900 0.176 0.000 1.448 70 G CA 0.268 45.492 45.100 0.206 0.000 0.911 70 G HN 0.503 nan 8.290 nan 0.000 0.528 71 T N -0.374 114.261 114.554 0.136 0.000 3.245 71 T HA 0.093 4.444 4.350 0.000 0.000 0.261 71 T C 0.661 175.419 174.700 0.096 0.000 0.842 71 T CA -0.323 61.832 62.100 0.091 0.000 0.858 71 T CB 0.049 68.972 68.868 0.092 0.000 1.262 71 T HN 0.460 nan 8.240 nan 0.000 0.587 72 K N 3.291 123.782 120.400 0.152 0.000 2.166 72 K HA 0.078 4.399 4.320 0.000 0.000 0.258 72 K C 1.082 177.710 176.600 0.046 0.000 1.207 72 K CA 0.054 56.408 56.287 0.112 0.000 1.227 72 K CB 0.207 32.775 32.500 0.113 0.000 0.872 72 K HN 0.126 nan 8.250 nan 0.000 0.426 73 R N 2.857 123.372 120.500 0.024 0.000 3.266 73 R HA -0.424 3.917 4.340 0.000 0.000 0.386 73 R C 1.543 177.849 176.300 0.009 0.000 0.753 73 R CA 2.910 59.014 56.100 0.007 0.000 0.299 73 R CB -1.626 28.673 30.300 -0.002 0.000 0.585 73 R HN 0.687 nan 8.270 nan 0.000 0.243 74 A N -0.306 122.519 122.820 0.008 0.000 1.908 74 A HA 0.072 4.392 4.320 0.000 0.000 0.218 74 A C 2.466 180.061 177.584 0.018 0.000 1.181 74 A CA 3.085 55.127 52.037 0.008 0.000 0.627 74 A CB -1.205 17.795 19.000 0.000 0.000 0.818 74 A HN 0.988 nan 8.150 nan 0.000 0.445 75 A N 0.594 123.436 122.820 0.037 0.000 1.958 75 A HA -0.239 4.081 4.320 0.000 0.000 0.221 75 A C 2.518 180.130 177.584 0.047 0.000 1.178 75 A CA 2.847 54.922 52.037 0.062 0.000 0.642 75 A CB -1.249 17.808 19.000 0.094 0.000 0.816 75 A HN 1.196 nan 8.150 nan 0.000 0.453 76 S N -0.310 115.409 115.700 0.032 0.000 2.368 76 S HA -0.313 4.157 4.470 0.000 0.000 0.226 76 S C 1.944 176.542 174.600 -0.003 0.000 1.044 76 S CA 1.746 59.962 58.200 0.027 0.000 1.062 76 S CB -0.684 62.522 63.200 0.009 0.000 0.931 76 S HN 0.694 nan 8.310 nan 0.000 0.440 77 E N 1.635 121.828 120.200 -0.010 0.000 2.038 77 E HA -0.162 4.189 4.350 0.000 0.000 0.195 77 E C 2.323 178.876 176.600 -0.078 0.000 1.000 77 E CA 1.175 57.554 56.400 -0.035 0.000 0.803 77 E CB -0.540 29.147 29.700 -0.022 0.000 0.750 77 E HN 0.661 nan 8.360 nan 0.000 0.448 78 A N 0.679 123.465 122.820 -0.058 0.000 1.841 78 A HA -0.177 4.143 4.320 0.000 0.000 0.216 78 A C 2.472 179.962 177.584 -0.156 0.000 1.199 78 A CA 1.962 53.953 52.037 -0.076 0.000 0.621 78 A CB -1.055 17.939 19.000 -0.010 0.000 0.835 78 A HN 0.223 nan 8.150 nan 0.000 0.445 79 V N 1.797 121.642 119.914 -0.116 0.000 2.282 79 V HA -0.375 3.746 4.120 0.000 0.000 0.249 79 V C 2.575 178.216 176.094 -0.755 0.000 1.057 79 V CA 2.733 64.899 62.300 -0.224 0.000 1.032 79 V CB -1.163 30.676 31.823 0.026 0.000 0.645 79 V HN 0.885 nan 8.190 nan 0.000 0.447 80 K N 0.157 120.123 120.400 -0.723 0.000 2.218 80 K HA -0.218 4.103 4.320 0.000 0.000 0.205 80 K C 1.374 177.519 176.600 -0.758 0.000 1.046 80 K CA 2.196 57.851 56.287 -1.054 0.000 0.933 80 K CB -0.277 32.081 32.500 -0.237 0.000 0.728 80 K HN 0.502 nan 8.250 nan 0.000 0.454 81 D N 0.815 120.932 120.400 -0.471 0.000 2.805 81 D HA 0.090 4.731 4.640 0.000 0.000 0.271 81 D C 2.163 178.259 176.300 -0.341 0.000 1.166 81 D CA 1.064 54.879 54.000 -0.308 0.000 1.004 81 D CB -0.617 40.067 40.800 -0.193 0.000 1.136 81 D HN 0.229 nan 8.370 nan 0.000 0.444 82 A N 1.592 124.207 122.820 -0.340 0.000 1.971 82 A HA -0.225 4.096 4.320 0.000 0.000 0.222 82 A C 2.223 179.485 177.584 -0.537 0.000 1.182 82 A CA 2.930 54.739 52.037 -0.381 0.000 0.649 82 A CB -0.738 18.054 19.000 -0.347 0.000 0.818 82 A HN 0.292 nan 8.150 nan 0.000 0.458 83 A N -0.201 122.237 122.820 -0.636 0.000 1.855 83 A HA 0.099 4.419 4.320 0.000 0.000 0.213 83 A C 2.144 179.563 177.584 -0.275 0.000 1.195 83 A CA 1.258 52.938 52.037 -0.593 0.000 0.610 83 A CB -0.711 18.055 19.000 -0.391 0.000 0.837 83 A HN 1.136 nan 8.150 nan 0.000 0.444 84 L N -0.807 120.305 121.223 -0.184 0.000 2.549 84 L HA 0.033 4.373 4.340 0.000 0.000 0.230 84 L C 0.643 177.451 176.870 -0.104 0.000 1.162 84 L CA 1.428 56.272 54.840 0.006 0.000 0.834 84 L CB -0.213 41.926 42.059 0.133 0.000 0.947 84 L HN 0.131 nan 8.230 nan 0.000 0.452 85 S N 0.326 115.915 115.700 -0.185 0.000 2.815 85 S HA 0.265 4.735 4.470 0.000 0.000 0.254 85 S C -0.166 174.327 174.600 -0.180 0.000 1.197 85 S CA 0.076 58.174 58.200 -0.169 0.000 1.216 85 S CB -1.050 62.038 63.200 -0.187 0.000 0.871 85 S HN 0.662 nan 8.310 nan 0.000 0.473 86 C N -0.191 119.002 119.300 -0.178 0.000 2.908 86 C HA 0.074 4.534 4.460 0.000 0.000 0.315 86 C C 0.566 175.410 174.990 -0.243 0.000 1.310 86 C CA -0.647 58.259 59.018 -0.187 0.000 1.229 86 C CB 0.057 27.674 27.740 -0.204 0.000 1.320 86 C HN 0.416 nan 8.230 nan 0.000 0.451 87 D N 0.444 120.692 120.400 -0.253 0.000 2.384 87 D HA -0.041 4.599 4.640 0.000 0.000 0.222 87 D C 0.662 176.478 176.300 -0.807 0.000 0.976 87 D CA 1.052 54.821 54.000 -0.385 0.000 0.915 87 D CB 0.123 40.795 40.800 -0.213 0.000 0.896 87 D HN 0.613 nan 8.370 nan 0.000 0.523 88 Q N -0.488 118.997 119.800 -0.525 0.000 2.369 88 Q HA 0.139 4.480 4.340 0.000 0.000 0.295 88 Q C -0.477 175.188 176.000 -0.558 0.000 1.075 88 Q CA 0.566 56.104 55.803 -0.441 0.000 0.941 88 Q CB 0.419 28.995 28.738 -0.269 0.000 1.260 88 Q HN 0.066 nan 8.270 nan 0.000 0.417 89 F N 1.617 121.676 119.950 0.182 0.000 2.538 89 F HA 0.685 5.212 4.527 0.000 0.000 0.325 89 F C -0.312 175.677 175.800 0.315 0.000 1.066 89 F CA -1.091 57.008 58.000 0.165 0.000 0.946 89 F CB 1.141 40.184 39.000 0.072 0.000 1.199 89 F HN 0.485 nan 8.300 nan 0.000 0.473 90 F N -1.130 118.992 119.950 0.286 0.000 2.645 90 F HA 0.899 5.426 4.527 0.000 0.000 0.310 90 F C -2.027 173.891 175.800 0.196 0.000 1.102 90 F CA -1.485 56.670 58.000 0.258 0.000 0.952 90 F CB 1.298 40.416 39.000 0.197 0.000 1.326 90 F HN 0.208 nan 8.300 nan 0.000 0.456 91 V N 2.461 122.590 119.914 0.358 0.000 2.577 91 V HA 0.389 4.509 4.120 0.000 0.000 0.303 91 V C -0.833 175.470 176.094 0.347 0.000 1.042 91 V CA -0.659 61.759 62.300 0.197 0.000 0.872 91 V CB 1.737 33.589 31.823 0.049 0.000 0.998 91 V HN 0.930 nan 8.190 nan 0.000 0.423 92 N N 2.053 120.969 118.700 0.360 0.000 2.387 92 N HA 0.162 4.902 4.740 0.000 0.000 0.259 92 N C -0.594 174.981 175.510 0.109 0.000 1.369 92 N CA -0.391 52.838 53.050 0.300 0.000 0.867 92 N CB 0.274 38.970 38.487 0.349 0.000 1.341 92 N HN 0.723 nan 8.380 nan 0.000 0.495 93 H N 1.691 120.821 119.070 0.100 0.000 3.108 93 H HA 0.327 4.883 4.556 0.000 0.000 0.301 93 H C -0.366 174.999 175.328 0.062 0.000 1.139 93 H CA -0.626 55.467 56.048 0.074 0.000 1.552 93 H CB 1.032 30.820 29.762 0.042 0.000 1.663 93 H HN 0.088 nan 8.280 nan 0.000 0.517 94 R N 1.134 121.720 120.500 0.142 0.000 2.607 94 R HA -0.244 4.096 4.340 0.000 0.000 0.261 94 R C -0.810 175.591 176.300 0.169 0.000 0.918 94 R CA 0.147 56.330 56.100 0.139 0.000 0.760 94 R CB -1.892 28.482 30.300 0.123 0.000 1.899 94 R HN 0.803 nan 8.270 nan 0.000 0.528 95 W N 3.920 125.232 121.300 0.019 0.000 2.710 95 W HA -0.085 4.575 4.660 0.000 0.000 0.396 95 W C 0.628 177.156 176.519 0.015 0.000 1.078 95 W CA 0.388 57.745 57.345 0.019 0.000 1.144 95 W CB 0.094 29.546 29.460 -0.013 0.000 1.221 95 W HN 0.509 nan 8.180 nan 0.000 0.603 96 L N 7.308 128.480 121.223 -0.085 0.000 2.791 96 L HA -0.022 4.318 4.340 0.000 0.000 0.276 96 L C 1.659 178.630 176.870 0.169 0.000 1.136 96 L CA 0.169 54.993 54.840 -0.026 0.000 1.008 96 L CB -0.749 41.208 42.059 -0.170 0.000 1.348 96 L HN 0.575 nan 8.230 nan 0.000 0.476 97 G N 2.615 111.625 108.800 0.349 0.000 2.230 97 G HA2 0.277 4.237 3.960 0.000 0.000 0.282 97 G HA3 0.277 4.237 3.960 0.000 0.000 0.282 97 G C 0.974 176.062 174.900 0.313 0.000 0.999 97 G CA 0.567 45.912 45.100 0.409 0.000 1.326 97 G HN 1.032 nan 8.290 nan 0.000 0.397 98 G N 2.141 111.233 108.800 0.487 0.000 2.902 98 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 98 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 98 G C 1.214 176.258 174.900 0.239 0.000 0.976 98 G CA 0.224 45.489 45.100 0.275 0.000 0.794 98 G HN 0.526 nan 8.290 nan 0.000 0.557 99 M N -0.032 119.612 119.600 0.074 0.000 2.623 99 M HA 0.205 4.685 4.480 0.000 0.000 0.258 99 M C 1.953 178.413 176.300 0.266 0.000 1.067 99 M CA 1.229 56.479 55.300 -0.083 0.000 1.068 99 M CB -0.063 32.071 32.600 -0.777 0.000 1.409 99 M HN 0.300 nan 8.290 nan 0.000 0.504 100 L N -2.111 119.406 121.223 0.489 0.000 2.738 100 L HA 0.105 4.446 4.340 0.000 0.000 0.175 100 L C 2.367 179.386 176.870 0.248 0.000 1.125 100 L CA 1.179 56.226 54.840 0.344 0.000 0.857 100 L CB -0.831 41.454 42.059 0.376 0.000 1.300 100 L HN 0.059 nan 8.230 nan 0.000 0.499 101 T N -0.774 113.910 114.554 0.217 0.000 2.777 101 T HA -0.159 4.191 4.350 0.000 0.000 0.266 101 T C 1.254 176.051 174.700 0.162 0.000 1.040 101 T CA 1.763 63.947 62.100 0.140 0.000 1.141 101 T CB -0.165 68.755 68.868 0.086 0.000 0.868 101 T HN 0.184 nan 8.240 nan 0.000 0.444 102 N N -0.234 118.575 118.700 0.182 0.000 2.321 102 N HA 0.114 4.854 4.740 0.000 0.000 0.242 102 N C 0.611 176.221 175.510 0.166 0.000 1.141 102 N CA -0.289 52.846 53.050 0.141 0.000 0.864 102 N CB -0.537 38.007 38.487 0.096 0.000 1.100 102 N HN 0.500 nan 8.380 nan 0.000 0.510 103 W N 1.572 122.886 121.300 0.024 0.000 2.274 103 W HA -0.322 4.338 4.660 0.000 0.000 0.314 103 W C 1.471 177.976 176.519 -0.023 0.000 1.254 103 W CA 2.003 59.345 57.345 -0.005 0.000 1.265 103 W CB -0.082 29.378 29.460 -0.000 0.000 1.141 103 W HN 0.112 nan 8.180 nan 0.000 0.505 104 K N -1.268 119.105 120.400 -0.045 0.000 2.015 104 K HA -0.232 4.088 4.320 0.000 0.000 0.216 104 K C 1.847 178.299 176.600 -0.246 0.000 1.052 104 K CA 2.636 58.781 56.287 -0.237 0.000 0.937 104 K CB -1.217 31.243 32.500 -0.068 0.000 0.719 104 K HN 0.098 nan 8.250 nan 0.000 0.446 105 T N 0.992 115.472 114.554 -0.124 0.000 2.929 105 T HA -0.064 4.286 4.350 0.000 0.000 0.271 105 T C 1.969 176.587 174.700 -0.137 0.000 1.085 105 T CA 1.024 63.060 62.100 -0.107 0.000 1.125 105 T CB -0.074 68.765 68.868 -0.049 0.000 0.874 105 T HN -0.010 nan 8.240 nan 0.000 0.494 106 V N 1.175 120.991 119.914 -0.164 0.000 2.535 106 V HA -0.030 4.090 4.120 0.000 0.000 0.246 106 V C 2.492 178.432 176.094 -0.257 0.000 1.045 106 V CA 1.010 63.209 62.300 -0.168 0.000 1.058 106 V CB -0.505 31.255 31.823 -0.104 0.000 0.689 106 V HN 0.362 nan 8.190 nan 0.000 0.461 107 R N 0.303 120.534 120.500 -0.448 0.000 2.117 107 R HA -0.215 4.126 4.340 0.000 0.000 0.243 107 R C 2.423 178.551 176.300 -0.288 0.000 1.143 107 R CA 1.567 57.374 56.100 -0.488 0.000 0.968 107 R CB -0.427 29.421 30.300 -0.752 0.000 0.863 107 R HN 0.561 nan 8.270 nan 0.000 0.444 108 Q N 0.440 120.096 119.800 -0.240 0.000 2.082 108 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 108 Q C 2.183 178.100 176.000 -0.138 0.000 1.002 108 Q CA 1.970 57.674 55.803 -0.165 0.000 0.868 108 Q CB -0.647 28.011 28.738 -0.133 0.000 0.931 108 Q HN 0.252 nan 8.270 nan 0.000 0.414 109 S N 0.828 116.448 115.700 -0.134 0.000 2.370 109 S HA -0.089 4.381 4.470 0.000 0.000 0.226 109 S C 2.107 176.638 174.600 -0.115 0.000 1.033 109 S CA 0.897 59.028 58.200 -0.114 0.000 1.011 109 S CB -0.274 62.861 63.200 -0.109 0.000 0.852 109 S HN 0.285 nan 8.310 nan 0.000 0.457 110 I N 1.335 121.825 120.570 -0.132 0.000 2.099 110 I HA -0.248 3.922 4.170 0.000 0.000 0.239 110 I C 2.602 178.657 176.117 -0.103 0.000 1.066 110 I CA 1.376 62.607 61.300 -0.116 0.000 1.324 110 I CB -0.386 37.541 38.000 -0.121 0.000 1.037 110 I HN 0.267 nan 8.210 nan 0.000 0.401 111 K N 0.978 121.310 120.400 -0.115 0.000 2.063 111 K HA -0.284 4.036 4.320 0.000 0.000 0.208 111 K C 2.341 178.891 176.600 -0.084 0.000 1.048 111 K CA 1.754 57.984 56.287 -0.095 0.000 0.928 111 K CB -0.067 32.371 32.500 -0.104 0.000 0.713 111 K HN 0.022 nan 8.250 nan 0.000 0.442 112 R N 1.546 121.993 120.500 -0.089 0.000 2.082 112 R HA -0.146 4.194 4.340 0.000 0.000 0.234 112 R C 2.298 178.549 176.300 -0.082 0.000 1.136 112 R CA 1.952 58.004 56.100 -0.082 0.000 0.935 112 R CB -1.096 29.154 30.300 -0.083 0.000 0.842 112 R HN 0.393 nan 8.270 nan 0.000 0.430 113 L N 0.638 121.809 121.223 -0.087 0.000 2.042 113 L HA -0.216 4.125 4.340 0.000 0.000 0.210 113 L C 2.451 179.274 176.870 -0.079 0.000 1.076 113 L CA 2.113 56.901 54.840 -0.087 0.000 0.749 113 L CB -0.534 41.472 42.059 -0.089 0.000 0.893 113 L HN 0.401 nan 8.230 nan 0.000 0.432 114 K N 0.626 120.983 120.400 -0.071 0.000 1.975 114 K HA -0.306 4.014 4.320 0.000 0.000 0.225 114 K C 1.712 178.278 176.600 -0.057 0.000 1.050 114 K CA 2.708 58.960 56.287 -0.058 0.000 0.992 114 K CB -0.633 31.836 32.500 -0.053 0.000 0.738 114 K HN 0.668 nan 8.250 nan 0.000 0.446 115 D N 0.686 121.051 120.400 -0.057 0.000 2.263 115 D HA -0.199 4.441 4.640 0.000 0.000 0.208 115 D C 2.198 178.455 176.300 -0.072 0.000 0.971 115 D CA 0.899 54.866 54.000 -0.054 0.000 0.867 115 D CB -0.346 40.425 40.800 -0.049 0.000 0.929 115 D HN 0.330 nan 8.370 nan 0.000 0.492 116 L N -0.023 121.147 121.223 -0.087 0.000 2.056 116 L HA -0.143 4.197 4.340 0.000 0.000 0.207 116 L C 2.420 179.207 176.870 -0.139 0.000 1.078 116 L CA 1.493 56.261 54.840 -0.120 0.000 0.749 116 L CB -0.206 41.782 42.059 -0.118 0.000 0.901 116 L HN 0.041 nan 8.230 nan 0.000 0.433 117 E N -0.802 119.334 120.200 -0.105 0.000 2.085 117 E HA -0.256 4.094 4.350 0.000 0.000 0.194 117 E C 1.951 178.502 176.600 -0.082 0.000 0.994 117 E CA 1.971 58.315 56.400 -0.094 0.000 0.801 117 E CB -0.104 29.557 29.700 -0.065 0.000 0.743 117 E HN 0.605 nan 8.360 nan 0.000 0.453 118 T N -0.778 113.738 114.554 -0.063 0.000 2.962 118 T HA -0.139 4.212 4.350 0.000 0.000 0.270 118 T C 1.785 176.462 174.700 -0.039 0.000 1.088 118 T CA 0.578 62.655 62.100 -0.038 0.000 1.127 118 T CB 0.003 68.855 68.868 -0.027 0.000 0.883 118 T HN -0.018 nan 8.240 nan 0.000 0.493 119 Q N 1.814 121.562 119.800 -0.086 0.000 2.152 119 Q HA -0.113 4.228 4.340 0.000 0.000 0.206 119 Q C 2.613 178.582 176.000 -0.050 0.000 0.985 119 Q CA 2.087 57.831 55.803 -0.098 0.000 0.863 119 Q CB -0.598 28.007 28.738 -0.223 0.000 0.904 119 Q HN 0.858 nan 8.270 nan 0.000 0.422 120 S N -0.524 115.105 115.700 -0.118 0.000 2.603 120 S HA 0.012 4.483 4.470 0.000 0.000 0.220 120 S C 1.542 176.224 174.600 0.137 0.000 0.967 120 S CA 0.160 58.419 58.200 0.099 0.000 0.920 120 S CB 0.432 63.618 63.200 -0.022 0.000 0.773 120 S HN 0.218 nan 8.310 nan 0.000 0.529 121 Q N 1.705 121.545 119.800 0.067 0.000 2.499 121 Q HA 0.143 4.484 4.340 0.000 0.000 0.213 121 Q C -0.186 175.847 176.000 0.055 0.000 0.929 121 Q CA 0.610 56.444 55.803 0.052 0.000 0.904 121 Q CB -0.263 28.488 28.738 0.021 0.000 1.052 121 Q HN 0.584 nan 8.270 nan 0.000 0.589 122 D N 0.002 120.430 120.400 0.047 0.000 2.341 122 D HA 0.242 4.882 4.640 0.000 0.000 0.245 122 D C -0.183 176.154 176.300 0.062 0.000 1.106 122 D CA 0.184 54.209 54.000 0.042 0.000 0.905 122 D CB 0.981 41.798 40.800 0.028 0.000 1.202 122 D HN 0.306 nan 8.370 nan 0.000 0.426 123 G N 1.744 110.570 108.800 0.045 0.000 2.404 123 G HA2 0.337 4.297 3.960 0.000 0.000 0.289 123 G HA3 0.337 4.297 3.960 0.000 0.000 0.289 123 G C 0.490 175.419 174.900 0.049 0.000 1.074 123 G CA 0.121 45.246 45.100 0.043 0.000 1.210 123 G HN 0.546 nan 8.290 nan 0.000 0.434 124 T N 1.002 115.602 114.554 0.077 0.000 4.643 124 T HA -0.054 4.297 4.350 0.000 0.000 0.307 124 T C 0.400 175.189 174.700 0.148 0.000 0.936 124 T CA 0.232 62.381 62.100 0.082 0.000 0.626 124 T CB -0.708 68.202 68.868 0.069 0.000 0.965 124 T HN 0.515 nan 8.240 nan 0.000 0.670 125 F N 1.601 121.546 119.950 -0.007 0.000 2.834 125 F HA 0.292 4.820 4.527 0.000 0.000 0.332 125 F C 1.133 176.929 175.800 -0.006 0.000 1.056 125 F CA 0.681 58.676 58.000 -0.008 0.000 1.178 125 F CB 0.583 39.578 39.000 -0.009 0.000 1.037 125 F HN 0.117 nan 8.300 nan 0.000 0.580 126 D N 1.200 121.459 120.400 -0.234 0.000 2.389 126 D HA -0.150 4.491 4.640 0.000 0.000 0.221 126 D C 0.768 176.881 176.300 -0.310 0.000 0.974 126 D CA 1.045 54.859 54.000 -0.311 0.000 0.923 126 D CB -0.504 40.225 40.800 -0.118 0.000 0.892 126 D HN 0.607 nan 8.370 nan 0.000 0.518 127 K N -0.784 119.457 120.400 -0.265 0.000 2.512 127 K HA 0.517 4.838 4.320 0.000 0.000 0.272 127 K C -0.290 176.193 176.600 -0.194 0.000 1.033 127 K CA -1.335 54.845 56.287 -0.179 0.000 1.096 127 K CB 0.650 33.096 32.500 -0.090 0.000 1.498 127 K HN -0.094 nan 8.250 nan 0.000 0.629 128 L N 0.639 121.802 121.223 -0.100 0.000 0.596 128 L HA -0.164 4.177 4.340 0.000 0.000 0.356 128 L C -0.526 176.303 176.870 -0.070 0.000 1.005 128 L CA 1.489 56.293 54.840 -0.060 0.000 1.223 128 L CB -1.334 40.715 42.059 -0.017 0.000 0.021 128 L HN 1.041 nan 8.230 nan 0.000 0.096 129 T N 1.902 116.436 114.554 -0.033 0.000 2.813 129 T HA 0.327 4.677 4.350 0.000 0.000 0.297 129 T C 1.138 175.834 174.700 -0.008 0.000 1.036 129 T CA -0.032 62.052 62.100 -0.025 0.000 1.044 129 T CB 0.716 69.578 68.868 -0.011 0.000 0.993 129 T HN 0.618 nan 8.240 nan 0.000 0.535 130 K N 0.438 120.836 120.400 -0.003 0.000 2.362 130 K HA -0.037 4.283 4.320 0.000 0.000 0.200 130 K C 1.895 178.517 176.600 0.036 0.000 1.046 130 K CA 0.729 57.031 56.287 0.025 0.000 0.952 130 K CB -0.465 32.047 32.500 0.020 0.000 0.753 130 K HN 0.620 nan 8.250 nan 0.000 0.466 131 K N 1.658 122.071 120.400 0.023 0.000 2.362 131 K HA -0.153 4.167 4.320 0.000 0.000 0.202 131 K C 1.286 177.905 176.600 0.032 0.000 1.045 131 K CA 1.491 57.791 56.287 0.022 0.000 0.936 131 K CB 0.191 32.699 32.500 0.014 0.000 0.747 131 K HN 0.228 nan 8.250 nan 0.000 0.467 132 E N -2.793 117.435 120.200 0.048 0.000 2.502 132 E HA 0.175 4.525 4.350 0.000 0.000 0.206 132 E C 1.530 178.205 176.600 0.124 0.000 0.821 132 E CA 0.540 56.979 56.400 0.065 0.000 1.354 132 E CB 0.174 29.908 29.700 0.056 0.000 1.336 132 E HN 0.210 nan 8.360 nan 0.000 0.675 133 A N 1.649 124.564 122.820 0.159 0.000 1.972 133 A HA -0.092 4.228 4.320 0.000 0.000 0.219 133 A C 2.106 179.910 177.584 0.366 0.000 1.169 133 A CA 0.918 53.173 52.037 0.364 0.000 0.635 133 A CB -0.438 18.611 19.000 0.082 0.000 0.810 133 A HN 0.213 nan 8.150 nan 0.000 0.446 134 L N -0.932 120.395 121.223 0.175 0.000 2.095 134 L HA -0.110 4.230 4.340 0.000 0.000 0.204 134 L C 2.610 179.528 176.870 0.080 0.000 1.080 134 L CA 1.292 56.208 54.840 0.126 0.000 0.759 134 L CB -0.241 41.861 42.059 0.072 0.000 0.914 134 L HN 0.412 nan 8.230 nan 0.000 0.439 135 M N -0.827 118.810 119.600 0.061 0.000 2.080 135 M HA -0.212 4.269 4.480 0.000 0.000 0.260 135 M C 2.201 178.501 176.300 -0.000 0.000 1.068 135 M CA 1.524 56.840 55.300 0.026 0.000 1.109 135 M CB -0.667 31.946 32.600 0.023 0.000 1.342 135 M HN 0.184 nan 8.290 nan 0.000 0.405 136 R N -0.123 120.379 120.500 0.003 0.000 2.200 136 R HA -0.082 4.259 4.340 0.000 0.000 0.234 136 R C 1.858 178.063 176.300 -0.160 0.000 1.127 136 R CA 1.494 57.538 56.100 -0.095 0.000 0.989 136 R CB -0.823 29.388 30.300 -0.148 0.000 0.869 136 R HN 0.464 nan 8.270 nan 0.000 0.459 137 T N -0.013 114.493 114.554 -0.080 0.000 3.033 137 T HA -0.003 4.347 4.350 0.000 0.000 0.248 137 T C 1.684 176.359 174.700 -0.041 0.000 1.040 137 T CA 0.552 62.609 62.100 -0.071 0.000 1.133 137 T CB 0.049 68.933 68.868 0.026 0.000 0.895 137 T HN 0.188 nan 8.240 nan 0.000 0.465 138 R N 2.026 122.516 120.500 -0.018 0.000 2.097 138 R HA -0.137 4.203 4.340 0.000 0.000 0.236 138 R C 2.128 178.409 176.300 -0.031 0.000 1.135 138 R CA 2.075 58.166 56.100 -0.014 0.000 0.934 138 R CB -0.547 29.751 30.300 -0.004 0.000 0.846 138 R HN 0.332 nan 8.270 nan 0.000 0.431 139 E N -0.096 120.080 120.200 -0.041 0.000 2.147 139 E HA -0.219 4.131 4.350 0.000 0.000 0.199 139 E C 1.913 178.475 176.600 -0.064 0.000 1.005 139 E CA 1.948 58.318 56.400 -0.051 0.000 0.810 139 E CB -0.188 29.479 29.700 -0.057 0.000 0.736 139 E HN 0.392 nan 8.360 nan 0.000 0.460 140 L N 0.484 121.662 121.223 -0.074 0.000 1.970 140 L HA -0.255 4.086 4.340 0.000 0.000 0.212 140 L C 2.266 179.094 176.870 -0.071 0.000 1.071 140 L CA 1.729 56.520 54.840 -0.081 0.000 0.751 140 L CB -0.801 41.204 42.059 -0.091 0.000 0.889 140 L HN 0.149 nan 8.230 nan 0.000 0.432 141 E N 0.357 120.524 120.200 -0.054 0.000 2.110 141 E HA -0.350 4.000 4.350 0.000 0.000 0.225 141 E C 2.184 178.743 176.600 -0.068 0.000 1.063 141 E CA 2.026 58.399 56.400 -0.046 0.000 0.906 141 E CB -0.348 29.337 29.700 -0.025 0.000 0.795 141 E HN 0.303 nan 8.360 nan 0.000 0.479 142 K N 0.932 121.294 120.400 -0.064 0.000 2.103 142 K HA -0.080 4.240 4.320 0.000 0.000 0.204 142 K C 2.267 178.799 176.600 -0.114 0.000 1.052 142 K CA 0.592 56.829 56.287 -0.083 0.000 0.945 142 K CB -0.207 32.267 32.500 -0.044 0.000 0.722 142 K HN 0.180 nan 8.250 nan 0.000 0.443 143 L N 1.273 122.439 121.223 -0.096 0.000 1.990 143 L HA -0.246 4.094 4.340 0.000 0.000 0.213 143 L C 2.104 178.898 176.870 -0.127 0.000 1.072 143 L CA 1.756 56.534 54.840 -0.103 0.000 0.755 143 L CB -0.219 41.785 42.059 -0.091 0.000 0.889 143 L HN 0.188 nan 8.230 nan 0.000 0.432 144 E N -0.200 119.927 120.200 -0.121 0.000 2.160 144 E HA -0.232 4.119 4.350 0.000 0.000 0.195 144 E C 1.856 178.348 176.600 -0.179 0.000 0.991 144 E CA 1.368 57.692 56.400 -0.126 0.000 0.810 144 E CB -0.208 29.436 29.700 -0.093 0.000 0.742 144 E HN 0.482 nan 8.360 nan 0.000 0.466 145 N N -0.537 118.010 118.700 -0.254 0.000 2.084 145 N HA -0.166 4.574 4.740 0.000 0.000 0.190 145 N C 1.738 176.956 175.510 -0.487 0.000 1.030 145 N CA 1.413 54.143 53.050 -0.533 0.000 0.849 145 N CB 0.063 38.131 38.487 -0.699 0.000 1.012 145 N HN 0.176 nan 8.380 nan 0.000 0.423 146 S N 0.800 116.338 115.700 -0.272 0.000 2.325 146 S HA -0.028 4.443 4.470 0.000 0.000 0.213 146 S C 1.204 175.706 174.600 -0.163 0.000 1.031 146 S CA 0.562 58.671 58.200 -0.152 0.000 0.984 146 S CB -0.489 62.642 63.200 -0.114 0.000 0.939 146 S HN 0.156 nan 8.310 nan 0.000 0.438 147 L N 2.156 123.281 121.223 -0.164 0.000 2.719 147 L HA 0.457 4.798 4.340 0.000 0.000 0.236 147 L C 1.355 178.128 176.870 -0.162 0.000 1.285 147 L CA -0.365 54.377 54.840 -0.165 0.000 1.222 147 L CB 0.253 42.227 42.059 -0.142 0.000 1.493 147 L HN 0.550 nan 8.230 nan 0.000 0.415 148 G N -0.339 108.341 108.800 -0.201 0.000 2.765 148 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 148 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 148 G C 1.304 176.020 174.900 -0.306 0.000 1.271 148 G CA 0.558 45.533 45.100 -0.208 0.000 0.865 148 G HN 0.456 nan 8.290 nan 0.000 0.604 149 G N -0.049 108.358 108.800 -0.655 0.000 2.916 149 G HA2 0.179 4.139 3.960 0.000 0.000 0.205 149 G HA3 0.179 4.139 3.960 0.000 0.000 0.205 149 G C 0.740 175.432 174.900 -0.346 0.000 1.163 149 G CA 0.336 44.828 45.100 -1.013 0.000 0.821 149 G HN 0.444 nan 8.290 nan 0.000 0.515 150 I N -0.868 119.584 120.570 -0.196 0.000 4.051 150 I HA 0.177 4.347 4.170 0.000 0.000 0.333 150 I C 1.887 177.948 176.117 -0.093 0.000 1.399 150 I CA -0.156 61.087 61.300 -0.094 0.000 1.087 150 I CB 0.085 38.021 38.000 -0.108 0.000 1.625 150 I HN 0.199 nan 8.210 nan 0.000 0.617 151 K N -0.580 119.774 120.400 -0.076 0.000 2.362 151 K HA 0.041 4.361 4.320 0.000 0.000 0.200 151 K C -0.462 176.120 176.600 -0.030 0.000 1.046 151 K CA 0.826 57.078 56.287 -0.059 0.000 0.952 151 K CB 0.051 32.514 32.500 -0.061 0.000 0.753 151 K HN 0.188 nan 8.250 nan 0.000 0.466 152 D N 1.411 121.801 120.400 -0.017 0.000 2.454 152 D HA 0.208 4.848 4.640 0.000 0.000 0.247 152 D C -0.936 175.263 176.300 -0.169 0.000 1.129 152 D CA -0.059 53.938 54.000 -0.005 0.000 0.877 152 D CB 1.360 42.216 40.800 0.094 0.000 1.082 152 D HN 0.183 nan 8.370 nan 0.000 0.537 153 M N 1.272 120.782 119.600 -0.149 0.000 2.921 153 M HA 0.142 4.623 4.480 0.000 0.000 0.211 153 M C -0.246 176.063 176.300 0.014 0.000 1.082 153 M CA -0.242 54.885 55.300 -0.289 0.000 0.718 153 M CB 0.490 32.691 32.600 -0.666 0.000 3.204 153 M HN 0.370 nan 8.290 nan 0.000 0.356 154 G N 1.085 109.946 108.800 0.101 0.000 3.028 154 G HA2 0.359 4.319 3.960 0.000 0.000 0.205 154 G HA3 0.359 4.319 3.960 0.000 0.000 0.205 154 G C 0.420 175.419 174.900 0.166 0.000 1.182 154 G CA 0.614 45.902 45.100 0.313 0.000 0.860 154 G HN 0.725 nan 8.290 nan 0.000 0.507 155 G N -0.401 108.270 108.800 -0.215 0.000 2.608 155 G HA2 0.434 4.394 3.960 0.000 0.000 0.285 155 G HA3 0.434 4.394 3.960 0.000 0.000 0.285 155 G C -0.509 174.037 174.900 -0.591 0.000 1.407 155 G CA -0.828 44.008 45.100 -0.441 0.000 1.276 155 G HN 0.274 nan 8.290 nan 0.000 0.587 156 L N 4.143 124.850 121.223 -0.860 0.000 2.628 156 L HA 0.143 4.484 4.340 0.000 0.000 0.292 156 L C -1.189 175.508 176.870 -0.288 0.000 1.250 156 L CA -0.799 53.670 54.840 -0.618 0.000 0.892 156 L CB 0.647 42.405 42.059 -0.501 0.000 1.138 156 L HN 0.298 nan 8.230 nan 0.000 0.502 157 P HA -0.023 nan 4.420 nan 0.000 0.269 157 P C -0.716 176.602 177.300 0.030 0.000 1.215 157 P CA -0.104 62.989 63.100 -0.011 0.000 0.780 157 P CB 0.789 32.542 31.700 0.087 0.000 0.898 158 D N 0.355 120.807 120.400 0.085 0.000 2.367 158 D HA 0.202 4.842 4.640 0.000 0.000 0.207 158 D C 0.088 176.504 176.300 0.192 0.000 1.034 158 D CA 0.056 54.117 54.000 0.102 0.000 0.861 158 D CB 0.246 41.104 40.800 0.097 0.000 0.943 158 D HN 0.465 nan 8.370 nan 0.000 0.515 159 A N 0.008 122.982 122.820 0.257 0.000 2.454 159 A HA 0.707 5.027 4.320 0.000 0.000 0.302 159 A C -1.805 176.016 177.584 0.395 0.000 1.079 159 A CA -0.682 51.629 52.037 0.458 0.000 0.731 159 A CB 1.494 20.718 19.000 0.375 0.000 1.299 159 A HN 0.177 nan 8.150 nan 0.000 0.413 160 L N 1.325 122.866 121.223 0.530 0.000 2.476 160 L HA 0.706 5.046 4.340 0.000 0.000 0.269 160 L C -1.913 175.212 176.870 0.425 0.000 0.965 160 L CA -0.190 54.865 54.840 0.359 0.000 0.845 160 L CB 1.495 43.673 42.059 0.198 0.000 1.259 160 L HN 0.661 nan 8.230 nan 0.000 0.403 161 F N 6.167 126.121 119.950 0.007 0.000 2.434 161 F HA 0.691 5.218 4.527 0.000 0.000 0.355 161 F C -1.310 174.396 175.800 -0.158 0.000 1.115 161 F CA -0.641 57.245 58.000 -0.190 0.000 1.010 161 F CB 1.475 39.986 39.000 -0.814 0.000 1.234 161 F HN 0.306 nan 8.300 nan 0.000 0.439 162 V N 8.657 128.300 119.914 -0.452 0.000 2.513 162 V HA 0.352 4.472 4.120 0.000 0.000 0.299 162 V C 0.784 176.624 176.094 -0.423 0.000 1.035 162 V CA -0.498 61.644 62.300 -0.264 0.000 0.889 162 V CB 1.600 33.353 31.823 -0.116 0.000 0.988 162 V HN 0.964 nan 8.190 nan 0.000 0.440 163 I N 3.708 124.180 120.570 -0.164 0.000 2.039 163 I HA -0.091 4.079 4.170 0.000 0.000 0.233 163 I C 0.778 176.833 176.117 -0.103 0.000 1.040 163 I CA 1.955 63.198 61.300 -0.095 0.000 1.308 163 I CB 0.295 38.326 38.000 0.052 0.000 1.035 163 I HN 0.878 nan 8.210 nan 0.000 0.392 164 D N -0.621 119.760 120.400 -0.030 0.000 2.308 164 D HA 0.475 5.116 4.640 0.000 0.000 0.242 164 D C 0.379 176.670 176.300 -0.016 0.000 1.059 164 D CA 0.123 54.117 54.000 -0.009 0.000 0.830 164 D CB 1.817 42.648 40.800 0.051 0.000 1.161 164 D HN 0.352 nan 8.370 nan 0.000 0.494 165 A N 3.217 126.015 122.820 -0.037 0.000 2.208 165 A HA 0.001 4.321 4.320 0.000 0.000 0.209 165 A C 1.518 179.099 177.584 -0.005 0.000 1.161 165 A CA 0.489 52.506 52.037 -0.033 0.000 0.782 165 A CB -0.044 18.923 19.000 -0.055 0.000 0.816 165 A HN 0.629 nan 8.150 nan 0.000 0.477 166 D N -1.040 119.368 120.400 0.013 0.000 2.154 166 D HA -0.085 4.555 4.640 0.000 0.000 0.211 166 D C 1.794 178.148 176.300 0.090 0.000 0.977 166 D CA 1.308 55.319 54.000 0.019 0.000 0.869 166 D CB -0.172 40.644 40.800 0.027 0.000 1.022 166 D HN 0.471 nan 8.370 nan 0.000 0.461 167 H N 1.489 120.568 119.070 0.015 0.000 2.325 167 H HA -0.006 4.550 4.556 0.000 0.000 0.296 167 H C -0.044 175.317 175.328 0.055 0.000 1.053 167 H CA 1.773 57.841 56.048 0.033 0.000 1.204 167 H CB -0.628 29.153 29.762 0.032 0.000 1.383 167 H HN 0.137 nan 8.280 nan 0.000 0.532 168 E N 0.483 120.511 120.200 -0.286 0.000 1.775 168 E HA -0.011 4.339 4.350 0.000 0.000 0.266 168 E C 0.132 176.662 176.600 -0.117 0.000 1.191 168 E CA 0.065 56.286 56.400 -0.298 0.000 1.048 168 E CB 0.017 29.587 29.700 -0.217 0.000 1.081 168 E HN 0.631 nan 8.360 nan 0.000 0.434 169 H N 3.773 122.739 119.070 -0.174 0.000 2.465 169 H HA -0.007 4.549 4.556 0.000 0.000 0.289 169 H C 1.702 176.883 175.328 -0.244 0.000 1.022 169 H CA 0.681 56.627 56.048 -0.170 0.000 1.340 169 H CB 0.271 29.968 29.762 -0.108 0.000 1.437 169 H HN 0.333 nan 8.280 nan 0.000 0.539 170 I N 1.404 121.708 120.570 -0.443 0.000 2.147 170 I HA -0.362 3.808 4.170 0.000 0.000 0.245 170 I C 2.563 178.168 176.117 -0.854 0.000 1.059 170 I CA 1.632 62.602 61.300 -0.550 0.000 1.320 170 I CB -1.990 35.856 38.000 -0.258 0.000 1.021 170 I HN 0.428 nan 8.210 nan 0.000 0.415 171 A N 1.752 123.917 122.820 -1.093 0.000 1.851 171 A HA -0.179 4.141 4.320 0.000 0.000 0.216 171 A C 2.324 179.489 177.584 -0.698 0.000 1.195 171 A CA 1.742 52.958 52.037 -1.368 0.000 0.622 171 A CB -0.698 17.594 19.000 -1.180 0.000 0.831 171 A HN 0.313 nan 8.150 nan 0.000 0.444 172 I N 0.180 120.469 120.570 -0.470 0.000 2.064 172 I HA -0.308 3.862 4.170 0.000 0.000 0.234 172 I C 2.480 178.428 176.117 -0.282 0.000 1.019 172 I CA 2.206 63.346 61.300 -0.266 0.000 1.301 172 I CB -1.290 36.680 38.000 -0.049 0.000 1.017 172 I HN 0.380 nan 8.210 nan 0.000 0.392 173 K N 0.972 121.133 120.400 -0.399 0.000 2.160 173 K HA -0.247 4.073 4.320 0.000 0.000 0.206 173 K C 1.972 178.423 176.600 -0.250 0.000 1.047 173 K CA 1.880 58.000 56.287 -0.278 0.000 0.930 173 K CB -0.130 32.145 32.500 -0.375 0.000 0.720 173 K HN 0.488 nan 8.250 nan 0.000 0.450 174 E N -0.588 119.405 120.200 -0.345 0.000 2.076 174 E HA -0.066 4.285 4.350 0.000 0.000 0.190 174 E C 1.788 178.283 176.600 -0.175 0.000 0.979 174 E CA 0.730 56.977 56.400 -0.255 0.000 0.807 174 E CB -0.049 29.434 29.700 -0.361 0.000 0.761 174 E HN 0.323 nan 8.360 nan 0.000 0.454 175 A N 2.062 124.757 122.820 -0.208 0.000 1.834 175 A HA -0.301 4.019 4.320 0.000 0.000 0.216 175 A C 1.877 179.407 177.584 -0.089 0.000 1.203 175 A CA 2.256 54.223 52.037 -0.116 0.000 0.621 175 A CB -1.300 17.632 19.000 -0.113 0.000 0.841 175 A HN 0.521 nan 8.150 nan 0.000 0.446 176 N N 1.182 119.821 118.700 -0.103 0.000 2.192 176 N HA -0.247 4.493 4.740 0.000 0.000 0.188 176 N C 1.334 176.802 175.510 -0.069 0.000 1.013 176 N CA 1.640 54.638 53.050 -0.086 0.000 0.863 176 N CB -0.943 37.489 38.487 -0.092 0.000 0.990 176 N HN 0.693 nan 8.380 nan 0.000 0.430 177 N N 0.767 119.423 118.700 -0.073 0.000 2.272 177 N HA -0.130 4.610 4.740 0.000 0.000 0.185 177 N C 1.090 176.578 175.510 -0.037 0.000 1.014 177 N CA 0.855 53.873 53.050 -0.053 0.000 0.870 177 N CB -0.034 38.417 38.487 -0.059 0.000 0.975 177 N HN 0.392 nan 8.380 nan 0.000 0.433 178 L N -0.919 120.281 121.223 -0.038 0.000 2.354 178 L HA 0.270 4.610 4.340 0.000 0.000 0.212 178 L C 1.170 178.023 176.870 -0.028 0.000 1.091 178 L CA 0.597 55.422 54.840 -0.025 0.000 0.828 178 L CB 0.053 42.099 42.059 -0.022 0.000 0.973 178 L HN 0.231 nan 8.230 nan 0.000 0.461 179 G N 1.152 109.929 108.800 -0.038 0.000 2.580 179 G HA2 -0.122 3.838 3.960 0.000 0.000 0.204 179 G HA3 -0.122 3.838 3.960 0.000 0.000 0.204 179 G C -0.495 174.384 174.900 -0.035 0.000 1.107 179 G CA -0.757 44.321 45.100 -0.038 0.000 0.881 179 G HN 0.016 nan 8.290 nan 0.000 0.497 180 I N 0.384 120.928 120.570 -0.044 0.000 2.468 180 I HA 0.318 4.488 4.170 0.000 0.000 0.284 180 I C -2.257 173.820 176.117 -0.067 0.000 1.038 180 I CA -2.914 58.369 61.300 -0.028 0.000 1.083 180 I CB 1.616 39.613 38.000 -0.004 0.000 1.223 180 I HN -0.115 nan 8.210 nan 0.000 0.443 181 P HA 0.045 nan 4.420 nan 0.000 0.262 181 P C -0.408 176.674 177.300 -0.364 0.000 1.182 181 P CA 0.185 63.136 63.100 -0.249 0.000 0.761 181 P CB 0.591 32.151 31.700 -0.233 0.000 0.795 182 V N 5.308 124.980 119.914 -0.402 0.000 2.435 182 V HA 0.424 4.544 4.120 0.000 0.000 0.290 182 V C -0.150 175.713 176.094 -0.385 0.000 1.030 182 V CA -0.305 61.819 62.300 -0.294 0.000 0.881 182 V CB 0.707 32.437 31.823 -0.154 0.000 0.983 182 V HN 0.313 nan 8.190 nan 0.000 0.445 183 F N 2.751 122.752 119.950 0.085 0.000 2.469 183 F HA 0.909 5.436 4.527 0.000 0.000 0.332 183 F C 0.388 176.068 175.800 -0.200 0.000 1.103 183 F CA -0.496 57.575 58.000 0.117 0.000 0.979 183 F CB 1.921 41.098 39.000 0.295 0.000 1.137 183 F HN 0.672 nan 8.300 nan 0.000 0.463 184 A N 2.219 124.986 122.820 -0.087 0.000 2.567 184 A HA 0.750 5.071 4.320 0.000 0.000 0.291 184 A C -1.557 175.895 177.584 -0.220 0.000 1.048 184 A CA -0.774 51.034 52.037 -0.381 0.000 0.661 184 A CB 0.793 19.639 19.000 -0.258 0.000 1.288 184 A HN 0.646 nan 8.150 nan 0.000 0.424 185 I N 0.815 121.239 120.570 -0.244 0.000 2.488 185 I HA 0.642 4.812 4.170 0.000 0.000 0.299 185 I C 0.028 176.101 176.117 -0.074 0.000 0.984 185 I CA -1.033 60.204 61.300 -0.105 0.000 1.250 185 I CB 1.729 39.693 38.000 -0.061 0.000 1.389 185 I HN 0.689 nan 8.210 nan 0.000 0.488 186 V N 1.478 121.367 119.914 -0.043 0.000 2.962 186 V HA 0.788 4.908 4.120 0.000 0.000 0.313 186 V C -1.751 174.366 176.094 0.039 0.000 1.099 186 V CA -0.545 61.746 62.300 -0.015 0.000 0.971 186 V CB 2.277 34.078 31.823 -0.036 0.000 1.028 186 V HN 0.854 nan 8.190 nan 0.000 0.430 187 D N 1.194 121.632 120.400 0.064 0.000 2.891 187 D HA 0.364 5.004 4.640 0.000 0.000 0.224 187 D C 0.586 176.950 176.300 0.107 0.000 1.321 187 D CA 0.424 54.489 54.000 0.109 0.000 0.929 187 D CB 1.289 42.165 40.800 0.126 0.000 1.551 187 D HN 1.299 nan 8.370 nan 0.000 0.574 188 T N 2.520 117.151 114.554 0.129 0.000 12.282 188 T HA -0.487 3.864 4.350 0.000 0.000 0.404 188 T C 1.339 176.080 174.700 0.069 0.000 1.460 188 T CA 2.321 64.487 62.100 0.110 0.000 2.303 188 T CB -2.128 66.799 68.868 0.099 0.000 2.746 188 T HN 0.643 nan 8.240 nan 0.000 0.738 189 N N 3.228 121.981 118.700 0.087 0.000 2.513 189 N HA 0.044 4.784 4.740 0.000 0.000 0.187 189 N C 0.298 175.816 175.510 0.012 0.000 1.056 189 N CA 1.133 54.221 53.050 0.064 0.000 0.907 189 N CB -0.592 37.968 38.487 0.120 0.000 0.954 189 N HN 0.740 nan 8.380 nan 0.000 0.445 190 S N 0.455 116.164 115.700 0.015 0.000 2.562 190 S HA 0.063 4.533 4.470 0.000 0.000 0.275 190 S C -0.469 174.109 174.600 -0.036 0.000 1.281 190 S CA -0.846 57.348 58.200 -0.011 0.000 1.045 190 S CB 1.215 64.417 63.200 0.003 0.000 0.962 190 S HN 0.313 nan 8.310 nan 0.000 0.503 191 D N 3.106 123.464 120.400 -0.069 0.000 2.325 191 D HA 0.137 4.777 4.640 0.000 0.000 0.251 191 D C -1.333 174.931 176.300 -0.059 0.000 1.196 191 D CA -1.790 52.159 54.000 -0.085 0.000 0.866 191 D CB 1.348 42.068 40.800 -0.134 0.000 1.101 191 D HN 0.193 nan 8.370 nan 0.000 0.476 192 P HA -0.061 nan 4.420 nan 0.000 0.216 192 P C -0.084 177.201 177.300 -0.024 0.000 1.153 192 P CA 0.271 63.374 63.100 0.004 0.000 0.844 192 P CB 0.228 31.995 31.700 0.111 0.000 0.787 193 D N 0.395 120.776 120.400 -0.031 0.000 2.433 193 D HA 0.272 4.912 4.640 0.000 0.000 0.274 193 D C 1.477 177.741 176.300 -0.059 0.000 1.344 193 D CA 1.517 55.490 54.000 -0.045 0.000 0.989 193 D CB -0.328 40.441 40.800 -0.051 0.000 1.116 193 D HN 0.364 nan 8.370 nan 0.000 0.533 194 G N 0.883 109.645 108.800 -0.063 0.000 3.685 194 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 194 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 194 G C -0.089 174.757 174.900 -0.090 0.000 0.987 194 G CA -0.384 44.679 45.100 -0.062 0.000 0.884 194 G HN 0.396 nan 8.290 nan 0.000 0.406 195 V N 3.279 123.135 119.914 -0.096 0.000 2.383 195 V HA 0.371 4.491 4.120 0.000 0.000 0.275 195 V C 0.898 176.894 176.094 -0.163 0.000 1.036 195 V CA 0.404 62.631 62.300 -0.122 0.000 0.889 195 V CB 1.314 33.083 31.823 -0.090 0.000 0.985 195 V HN 0.571 nan 8.190 nan 0.000 0.459 196 D N 2.327 122.568 120.400 -0.264 0.000 2.363 196 D HA -0.029 4.611 4.640 0.000 0.000 0.226 196 D C -0.184 175.757 176.300 -0.599 0.000 1.020 196 D CA 0.589 54.333 54.000 -0.426 0.000 0.892 196 D CB -0.073 40.404 40.800 -0.539 0.000 0.900 196 D HN 0.335 nan 8.370 nan 0.000 0.531 197 F N 0.711 120.581 119.950 -0.133 0.000 2.959 197 F HA 0.274 4.802 4.527 0.000 0.000 0.379 197 F C -0.713 175.036 175.800 -0.085 0.000 1.215 197 F CA -1.379 56.584 58.000 -0.062 0.000 1.190 197 F CB 1.554 40.584 39.000 0.051 0.000 1.574 197 F HN -0.283 nan 8.300 nan 0.000 0.575 198 V N 5.250 125.170 119.914 0.009 0.000 2.406 198 V HA 0.390 4.511 4.120 0.000 0.000 0.272 198 V C 0.291 176.229 176.094 -0.260 0.000 1.043 198 V CA -0.421 61.773 62.300 -0.176 0.000 0.915 198 V CB 1.175 32.777 31.823 -0.369 0.000 0.988 198 V HN 0.487 nan 8.190 nan 0.000 0.466 199 I N 4.042 124.489 120.570 -0.205 0.000 2.537 199 I HA 0.451 4.621 4.170 0.000 0.000 0.276 199 I C -2.498 173.513 176.117 -0.176 0.000 1.063 199 I CA -2.345 58.808 61.300 -0.246 0.000 1.144 199 I CB 1.838 39.789 38.000 -0.082 0.000 1.252 199 I HN 0.360 nan 8.210 nan 0.000 0.480 200 P HA 0.100 nan 4.420 nan 0.000 0.252 200 P C 0.147 177.501 177.300 0.090 0.000 1.183 200 P CA 0.874 63.950 63.100 -0.040 0.000 0.973 200 P CB 0.440 32.153 31.700 0.021 0.000 0.990 201 G N 2.635 111.510 108.800 0.124 0.000 2.694 201 G HA2 0.232 4.192 3.960 0.000 0.000 0.290 201 G HA3 0.232 4.192 3.960 0.000 0.000 0.290 201 G C -0.850 174.163 174.900 0.188 0.000 1.386 201 G CA -0.895 44.343 45.100 0.231 0.000 0.872 201 G HN 0.456 nan 8.290 nan 0.000 0.475 202 N N -0.775 118.071 118.700 0.243 0.000 2.307 202 N HA -0.016 4.724 4.740 0.000 0.000 0.230 202 N C 0.613 176.148 175.510 0.042 0.000 1.297 202 N CA 0.394 53.540 53.050 0.159 0.000 0.884 202 N CB 0.771 39.324 38.487 0.110 0.000 1.115 202 N HN 0.525 nan 8.380 nan 0.000 0.436 203 D N -0.381 120.011 120.400 -0.015 0.000 2.367 203 D HA 0.084 4.724 4.640 0.000 0.000 0.207 203 D C 0.066 176.347 176.300 -0.032 0.000 1.034 203 D CA 0.489 54.483 54.000 -0.011 0.000 0.861 203 D CB 0.340 41.142 40.800 0.003 0.000 0.943 203 D HN 0.433 nan 8.370 nan 0.000 0.515 204 D N -0.371 119.974 120.400 -0.092 0.000 4.725 204 D HA 0.462 5.102 4.640 0.000 0.000 0.263 204 D C -1.038 175.189 176.300 -0.123 0.000 1.787 204 D CA 0.998 54.947 54.000 -0.084 0.000 1.071 204 D CB 0.381 41.132 40.800 -0.083 0.000 1.722 204 D HN 0.221 nan 8.370 nan 0.000 0.635 205 A N 0.289 123.022 122.820 -0.145 0.000 2.435 205 A HA -0.126 4.194 4.320 0.000 0.000 0.686 205 A C 1.367 178.920 177.584 -0.051 0.000 0.138 205 A CA 0.456 52.418 52.037 -0.124 0.000 0.025 205 A CB -1.375 17.514 19.000 -0.185 0.000 3.974 205 A HN 0.436 nan 8.150 nan 0.000 0.548 206 I N 1.712 122.265 120.570 -0.028 0.000 2.139 206 I HA -0.265 3.906 4.170 0.000 0.000 0.211 206 I C 2.449 178.563 176.117 -0.004 0.000 1.000 206 I CA 2.413 63.706 61.300 -0.011 0.000 1.327 206 I CB -1.591 36.409 38.000 -0.001 0.000 1.052 206 I HN 0.934 nan 8.210 nan 0.000 0.385 207 R N 0.633 121.137 120.500 0.007 0.000 2.096 207 R HA -0.139 4.201 4.340 0.000 0.000 0.240 207 R C 2.237 178.544 176.300 0.012 0.000 1.139 207 R CA 1.842 57.950 56.100 0.013 0.000 0.952 207 R CB -1.090 29.229 30.300 0.031 0.000 0.854 207 R HN 0.604 nan 8.270 nan 0.000 0.436 208 A N 0.062 122.896 122.820 0.024 0.000 2.371 208 A HA -0.329 3.992 4.320 0.000 0.000 0.222 208 A C 2.215 179.779 177.584 -0.033 0.000 1.456 208 A CA 3.244 55.291 52.037 0.017 0.000 0.945 208 A CB -1.648 17.381 19.000 0.048 0.000 0.769 208 A HN 0.258 nan 8.150 nan 0.000 0.531 209 V N -2.247 117.661 119.914 -0.011 0.000 2.252 209 V HA -0.282 3.838 4.120 0.000 0.000 0.249 209 V C 2.237 178.357 176.094 0.044 0.000 1.056 209 V CA 3.075 65.390 62.300 0.025 0.000 1.022 209 V CB -2.297 29.549 31.823 0.038 0.000 0.641 209 V HN 0.619 nan 8.190 nan 0.000 0.445 210 T N 1.269 115.835 114.554 0.020 0.000 2.802 210 T HA -0.222 4.129 4.350 0.000 0.000 0.269 210 T C 1.677 176.372 174.700 -0.009 0.000 1.062 210 T CA 2.256 64.360 62.100 0.007 0.000 1.133 210 T CB -0.539 68.324 68.868 -0.008 0.000 0.852 210 T HN 0.608 nan 8.240 nan 0.000 0.485 211 L N -0.318 120.898 121.223 -0.011 0.000 1.950 211 L HA -0.016 4.324 4.340 0.000 0.000 0.210 211 L C 2.241 179.081 176.870 -0.050 0.000 1.079 211 L CA 1.481 56.300 54.840 -0.035 0.000 0.754 211 L CB -0.748 41.289 42.059 -0.037 0.000 0.889 211 L HN 0.085 nan 8.230 nan 0.000 0.433 212 Y N -0.033 120.164 120.300 -0.173 0.000 2.298 212 Y HA -0.288 4.262 4.550 0.000 0.000 0.287 212 Y C 2.260 178.079 175.900 -0.135 0.000 1.164 212 Y CA 1.860 59.835 58.100 -0.208 0.000 1.229 212 Y CB -0.329 37.990 38.460 -0.236 0.000 0.977 212 Y HN 0.270 nan 8.280 nan 0.000 0.538 213 L N -1.026 120.225 121.223 0.046 0.000 2.081 213 L HA -0.254 4.086 4.340 0.000 0.000 0.212 213 L C 2.628 179.422 176.870 -0.127 0.000 1.080 213 L CA 1.728 56.585 54.840 0.029 0.000 0.754 213 L CB -0.913 41.184 42.059 0.063 0.000 0.893 213 L HN 0.351 nan 8.230 nan 0.000 0.433 214 G N -1.611 107.093 108.800 -0.160 0.000 2.408 214 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 214 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 214 G C 1.714 176.455 174.900 -0.265 0.000 1.156 214 G CA 0.599 45.583 45.100 -0.193 0.000 0.793 214 G HN 0.464 nan 8.290 nan 0.000 0.535 215 A N 0.899 123.495 122.820 -0.373 0.000 1.858 215 A HA -0.011 4.309 4.320 0.000 0.000 0.216 215 A C 2.713 179.997 177.584 -0.499 0.000 1.190 215 A CA 2.765 54.499 52.037 -0.504 0.000 0.617 215 A CB -0.989 17.497 19.000 -0.857 0.000 0.827 215 A HN 0.789 nan 8.150 nan 0.000 0.443 216 V N -2.187 117.384 119.914 -0.571 0.000 2.343 216 V HA -0.043 4.077 4.120 0.000 0.000 0.247 216 V C 2.384 178.332 176.094 -0.242 0.000 1.051 216 V CA 1.623 63.673 62.300 -0.416 0.000 1.036 216 V CB -1.664 29.865 31.823 -0.490 0.000 0.654 216 V HN 0.584 nan 8.190 nan 0.000 0.451 217 A N -0.501 122.164 122.820 -0.258 0.000 2.236 217 A HA 0.653 4.973 4.320 0.000 0.000 0.214 217 A C 1.710 179.153 177.584 -0.235 0.000 1.287 217 A CA 1.176 53.037 52.037 -0.293 0.000 0.909 217 A CB -0.709 18.085 19.000 -0.343 0.000 0.839 217 A HN 0.919 nan 8.150 nan 0.000 0.486 218 A N -1.348 121.339 122.820 -0.223 0.000 1.876 218 A HA 0.217 4.537 4.320 0.000 0.000 0.193 218 A C 1.947 179.431 177.584 -0.166 0.000 1.883 218 A CA 1.069 52.994 52.037 -0.186 0.000 1.052 218 A CB -0.803 18.082 19.000 -0.191 0.000 1.049 218 A HN 0.546 nan 8.150 nan 0.000 0.615 219 T N -0.685 113.758 114.554 -0.186 0.000 2.946 219 T HA -0.075 4.275 4.350 0.000 0.000 0.271 219 T C 1.390 176.008 174.700 -0.137 0.000 1.104 219 T CA 1.735 63.742 62.100 -0.155 0.000 1.114 219 T CB -0.267 68.498 68.868 -0.172 0.000 0.867 219 T HN 0.130 nan 8.240 nan 0.000 0.513 220 V N 1.181 121.005 119.914 -0.150 0.000 3.263 220 V HA 0.164 4.284 4.120 0.000 0.000 0.248 220 V C 2.672 178.700 176.094 -0.111 0.000 1.145 220 V CA 0.608 62.834 62.300 -0.123 0.000 1.107 220 V CB -0.273 31.480 31.823 -0.117 0.000 0.797 220 V HN 0.449 nan 8.190 nan 0.000 0.467 221 R N 1.423 121.843 120.500 -0.133 0.000 2.148 221 R HA -0.144 4.196 4.340 0.000 0.000 0.227 221 R C 1.966 178.205 176.300 -0.101 0.000 1.103 221 R CA 1.840 57.862 56.100 -0.130 0.000 0.983 221 R CB -0.148 30.061 30.300 -0.150 0.000 0.874 221 R HN 0.569 nan 8.270 nan 0.000 0.451 222 E N 0.542 120.686 120.200 -0.095 0.000 2.447 222 E HA -0.026 4.324 4.350 0.000 0.000 0.195 222 E C 1.628 178.192 176.600 -0.061 0.000 1.028 222 E CA 0.753 57.108 56.400 -0.075 0.000 0.876 222 E CB -0.041 29.614 29.700 -0.075 0.000 0.885 222 E HN 0.470 nan 8.360 nan 0.000 0.500 223 G N 1.869 110.631 108.800 -0.063 0.000 2.517 223 G HA2 -0.274 3.686 3.960 0.000 0.000 0.222 223 G HA3 -0.274 3.686 3.960 0.000 0.000 0.222 223 G C 1.253 176.133 174.900 -0.034 0.000 1.109 223 G CA 0.245 45.317 45.100 -0.047 0.000 0.746 223 G HN 0.158 nan 8.290 nan 0.000 0.576 224 R N 1.188 121.665 120.500 -0.038 0.000 3.710 224 R HA 0.378 4.718 4.340 0.000 0.000 0.201 224 R C 0.182 176.465 176.300 -0.027 0.000 1.641 224 R CA 0.122 56.205 56.100 -0.029 0.000 1.390 224 R CB -0.256 30.023 30.300 -0.034 0.000 1.341 224 R HN 0.242 nan 8.270 nan 0.000 0.728 225 S N 0.000 115.687 115.700 -0.022 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517