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 2uxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIQMKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKRLQQL DATA SEQUENCE NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 K N 2.329 122.695 120.400 -0.058 0.000 2.355 2 K HA 0.389 4.709 4.320 0.001 0.000 0.270 2 K C -0.667 175.890 176.600 -0.072 0.000 1.003 2 K CA -0.068 56.170 56.287 -0.082 0.000 0.957 2 K CB 0.570 33.000 32.500 -0.116 0.000 0.939 2 K HN 0.291 nan 8.250 nan 0.000 0.482 3 I N 3.257 123.772 120.570 -0.093 0.000 2.618 3 I HA -0.083 4.087 4.170 0.001 0.000 0.284 3 I C 0.658 176.733 176.117 -0.069 0.000 1.146 3 I CA 0.106 61.361 61.300 -0.076 0.000 1.425 3 I CB 0.438 38.376 38.000 -0.103 0.000 1.383 3 I HN 0.295 nan 8.210 nan 0.000 0.562 4 Q N 6.858 126.632 119.800 -0.043 0.000 2.230 4 Q HA 0.539 4.879 4.340 0.001 0.000 0.253 4 Q C -0.594 175.393 176.000 -0.022 0.000 0.919 4 Q CA -0.325 55.459 55.803 -0.033 0.000 0.908 4 Q CB 2.114 30.839 28.738 -0.022 0.000 1.245 4 Q HN 0.575 nan 8.270 nan 0.000 0.437 5 M N 1.283 120.873 119.600 -0.017 0.000 2.472 5 M HA 0.300 4.781 4.480 0.001 0.000 0.331 5 M C 1.132 177.436 176.300 0.008 0.000 1.170 5 M CA -0.368 54.930 55.300 -0.003 0.000 1.009 5 M CB 1.884 34.483 32.600 -0.002 0.000 1.672 5 M HN 0.523 nan 8.290 nan 0.000 0.453 6 K N 0.652 121.064 120.400 0.020 0.000 2.168 6 K HA 0.138 4.459 4.320 0.001 0.000 0.201 6 K C -0.307 176.321 176.600 0.046 0.000 1.049 6 K CA 0.905 57.211 56.287 0.031 0.000 0.974 6 K CB 0.636 33.157 32.500 0.036 0.000 0.792 6 K HN 0.701 nan 8.250 nan 0.000 0.463 7 T N 3.580 118.164 114.554 0.051 0.000 2.848 7 T HA 0.361 4.711 4.350 0.001 0.000 0.285 7 T C -2.872 171.835 174.700 0.012 0.000 0.995 7 T CA -1.639 60.505 62.100 0.072 0.000 0.970 7 T CB 1.994 70.937 68.868 0.125 0.000 0.976 7 T HN 0.059 nan 8.240 nan 0.000 0.441 8 P HA 0.216 nan 4.420 nan 0.000 0.271 8 P C -0.474 176.745 177.300 -0.135 0.000 1.216 8 P CA -0.722 62.289 63.100 -0.149 0.000 0.776 8 P CB 0.561 32.072 31.700 -0.316 0.000 0.881 9 L N 3.964 125.168 121.223 -0.033 0.000 2.417 9 L HA 0.138 4.478 4.340 0.001 0.000 0.268 9 L C -0.281 176.586 176.870 -0.006 0.000 1.158 9 L CA -0.249 54.597 54.840 0.009 0.000 0.819 9 L CB 0.804 42.900 42.059 0.062 0.000 1.112 9 L HN 0.099 nan 8.230 nan 0.000 0.458 10 V N 4.456 124.389 119.914 0.032 0.000 2.461 10 V HA 0.260 4.381 4.120 0.001 0.000 0.275 10 V C 0.150 176.299 176.094 0.092 0.000 1.047 10 V CA -0.536 61.819 62.300 0.093 0.000 0.955 10 V CB 0.977 32.857 31.823 0.095 0.000 0.988 10 V HN 0.787 nan 8.190 nan 0.000 0.471 11 E N 4.840 125.143 120.200 0.171 0.000 2.114 11 E HA 0.442 4.793 4.350 0.001 0.000 0.266 11 E C -1.662 175.005 176.600 0.111 0.000 0.896 11 E CA -0.832 55.677 56.400 0.181 0.000 0.750 11 E CB 1.287 31.214 29.700 0.379 0.000 1.121 11 E HN 0.496 nan 8.360 nan 0.000 0.413 12 L N 4.824 126.057 121.223 0.018 0.000 2.264 12 L HA 0.282 4.623 4.340 0.001 0.000 0.287 12 L C 0.173 176.848 176.870 -0.325 0.000 1.039 12 L CA -0.322 54.431 54.840 -0.144 0.000 0.829 12 L CB 0.974 42.944 42.059 -0.149 0.000 1.211 12 L HN 0.552 nan 8.230 nan 0.000 0.427 13 D N 1.263 121.408 120.400 -0.425 0.000 2.377 13 D HA 0.592 5.232 4.640 0.001 0.000 0.245 13 D C 0.293 176.311 176.300 -0.471 0.000 1.196 13 D CA 0.225 53.897 54.000 -0.547 0.000 0.962 13 D CB 1.802 42.449 40.800 -0.254 0.000 1.127 13 D HN 0.550 nan 8.370 nan 0.000 0.471 14 G N 0.229 108.741 108.800 -0.480 0.000 3.259 14 G HA2 0.345 4.305 3.960 0.001 0.000 0.178 14 G HA3 0.345 4.305 3.960 0.001 0.000 0.178 14 G C -1.048 173.700 174.900 -0.253 0.000 1.129 14 G CA -0.351 44.540 45.100 -0.349 0.000 0.816 14 G HN 0.469 nan 8.290 nan 0.000 0.634 15 D N -0.151 120.109 120.400 -0.233 0.000 2.490 15 D HA 0.449 5.090 4.640 0.001 0.000 0.232 15 D C 0.071 176.198 176.300 -0.288 0.000 1.053 15 D CA -0.167 53.690 54.000 -0.238 0.000 0.914 15 D CB 2.573 43.243 40.800 -0.216 0.000 1.431 15 D HN 0.576 nan 8.370 nan 0.000 0.483 16 E N -0.494 119.376 120.200 -0.551 0.000 3.259 16 E HA -0.343 4.007 4.350 0.001 0.000 0.332 16 E C 0.960 177.264 176.600 -0.493 0.000 1.477 16 E CA 1.012 56.801 56.400 -1.020 0.000 1.742 16 E CB -0.722 28.738 29.700 -0.401 0.000 1.842 16 E HN 0.379 nan 8.360 nan 0.000 0.499 17 M N 1.054 120.616 119.600 -0.064 0.000 2.159 17 M HA -0.113 4.367 4.480 0.001 0.000 0.263 17 M C 2.346 178.705 176.300 0.099 0.000 1.063 17 M CA 2.826 58.205 55.300 0.131 0.000 1.110 17 M CB -0.357 32.387 32.600 0.240 0.000 1.374 17 M HN 0.595 nan 8.290 nan 0.000 0.411 18 T N -2.141 112.461 114.554 0.080 0.000 2.821 18 T HA -0.173 4.177 4.350 0.001 0.000 0.267 18 T C 2.020 176.788 174.700 0.113 0.000 1.046 18 T CA 1.445 63.624 62.100 0.133 0.000 1.139 18 T CB -0.620 68.314 68.868 0.110 0.000 0.871 18 T HN 0.499 nan 8.240 nan 0.000 0.454 19 R N 0.682 121.175 120.500 -0.011 0.000 2.096 19 R HA -0.051 4.289 4.340 0.001 0.000 0.235 19 R C 2.320 178.700 176.300 0.133 0.000 1.127 19 R CA 1.296 57.399 56.100 0.005 0.000 0.968 19 R CB -0.612 29.639 30.300 -0.083 0.000 0.861 19 R HN 0.361 nan 8.270 nan 0.000 0.440 20 V N 1.308 121.279 119.914 0.096 0.000 2.295 20 V HA -0.249 3.872 4.120 0.001 0.000 0.246 20 V C 2.281 178.452 176.094 0.128 0.000 1.049 20 V CA 1.721 64.066 62.300 0.075 0.000 1.024 20 V CB -0.305 31.436 31.823 -0.137 0.000 0.648 20 V HN 0.352 nan 8.190 nan 0.000 0.447 21 L N -1.433 119.894 121.223 0.174 0.000 2.291 21 L HA -0.129 4.212 4.340 0.001 0.000 0.214 21 L C 2.325 179.378 176.870 0.305 0.000 1.120 21 L CA 1.123 56.095 54.840 0.221 0.000 0.799 21 L CB -0.489 41.712 42.059 0.237 0.000 0.925 21 L HN 0.527 nan 8.230 nan 0.000 0.446 22 W N 3.149 124.541 121.300 0.153 0.000 2.333 22 W HA -0.154 4.493 4.660 -0.022 0.000 0.316 22 W C -0.627 175.974 176.519 0.137 0.000 1.215 22 W CA 1.719 59.196 57.345 0.219 0.000 1.278 22 W CB -1.098 28.518 29.460 0.261 0.000 1.154 22 W HN 0.105 nan 8.180 nan 0.000 0.486 23 P HA -0.167 nan 4.420 nan 0.000 0.221 23 P C 1.824 179.129 177.300 0.009 0.000 1.150 23 P CA 1.591 64.751 63.100 0.099 0.000 0.800 23 P CB -0.410 31.369 31.700 0.132 0.000 0.787 24 L N -1.143 120.115 121.223 0.058 0.000 2.093 24 L HA -0.107 4.233 4.340 0.001 0.000 0.208 24 L C 2.738 179.592 176.870 -0.027 0.000 1.085 24 L CA 1.158 56.016 54.840 0.030 0.000 0.755 24 L CB -0.974 41.133 42.059 0.080 0.000 0.904 24 L HN -0.143 nan 8.230 nan 0.000 0.435 25 I N 0.174 120.712 120.570 -0.052 0.000 2.127 25 I HA -0.321 3.849 4.170 0.001 0.000 0.241 25 I C 2.655 178.580 176.117 -0.321 0.000 1.075 25 I CA 1.574 62.775 61.300 -0.165 0.000 1.334 25 I CB -0.303 37.575 38.000 -0.203 0.000 1.040 25 I HN 0.209 nan 8.210 nan 0.000 0.405 26 K N 0.401 120.527 120.400 -0.457 0.000 2.032 26 K HA -0.208 4.112 4.320 0.001 0.000 0.209 26 K C 1.792 178.227 176.600 -0.275 0.000 1.048 26 K CA 1.791 57.776 56.287 -0.504 0.000 0.927 26 K CB -0.262 31.948 32.500 -0.483 0.000 0.712 26 K HN 0.270 nan 8.250 nan 0.000 0.441 27 D N 0.486 120.779 120.400 -0.178 0.000 2.097 27 D HA -0.111 4.530 4.640 0.001 0.000 0.195 27 D C 1.602 177.838 176.300 -0.107 0.000 0.989 27 D CA 1.388 55.314 54.000 -0.123 0.000 0.827 27 D CB 0.114 40.872 40.800 -0.070 0.000 0.966 27 D HN 0.147 nan 8.370 nan 0.000 0.456 28 K N -0.633 119.727 120.400 -0.066 0.000 2.348 28 K HA 0.241 4.561 4.320 0.001 0.000 0.194 28 K C 1.649 178.314 176.600 0.109 0.000 1.052 28 K CA 0.067 56.349 56.287 -0.008 0.000 1.004 28 K CB 0.907 33.408 32.500 0.002 0.000 0.873 28 K HN 0.102 nan 8.250 nan 0.000 0.523 29 L N -0.053 121.219 121.223 0.082 0.000 2.672 29 L HA 0.193 4.534 4.340 0.001 0.000 0.236 29 L C 1.540 178.595 176.870 0.307 0.000 1.092 29 L CA 0.228 55.187 54.840 0.198 0.000 0.887 29 L CB 0.238 42.317 42.059 0.034 0.000 1.168 29 L HN 0.035 nan 8.230 nan 0.000 0.502 30 L N -1.418 119.844 121.223 0.064 0.000 2.666 30 L HA 0.128 4.468 4.340 0.001 0.000 0.184 30 L C 2.084 178.858 176.870 -0.159 0.000 1.092 30 L CA 0.093 54.896 54.840 -0.063 0.000 0.857 30 L CB -0.129 41.735 42.059 -0.325 0.000 1.281 30 L HN 0.026 nan 8.230 nan 0.000 0.489 31 L N 0.943 122.030 121.223 -0.227 0.000 2.079 31 L HA -0.141 4.199 4.340 0.001 0.000 0.210 31 L C -0.486 176.175 176.870 -0.349 0.000 1.081 31 L CA 1.507 56.194 54.840 -0.254 0.000 0.752 31 L CB -1.470 40.456 42.059 -0.220 0.000 0.896 31 L HN 0.225 nan 8.230 nan 0.000 0.433 32 P HA -0.133 nan 4.420 nan 0.000 0.222 32 P C 0.900 177.619 177.300 -0.970 0.000 1.147 32 P CA 1.476 64.059 63.100 -0.861 0.000 0.790 32 P CB 0.043 30.981 31.700 -1.270 0.000 0.780 33 F N -2.288 117.504 119.950 -0.263 0.000 2.727 33 F HA 0.330 4.856 4.527 -0.000 0.000 0.302 33 F C 0.963 176.501 175.800 -0.437 0.000 1.107 33 F CA -0.162 57.609 58.000 -0.382 0.000 1.277 33 F CB 0.330 38.954 39.000 -0.627 0.000 1.079 33 F HN -0.308 nan 8.300 nan 0.000 0.594 34 I N -0.016 120.392 120.570 -0.270 0.000 2.569 34 I HA 0.219 4.390 4.170 0.001 0.000 0.290 34 I C -1.095 174.918 176.117 -0.173 0.000 1.088 34 I CA -0.834 60.327 61.300 -0.232 0.000 1.047 34 I CB 1.946 39.791 38.000 -0.259 0.000 1.237 34 I HN -0.234 nan 8.210 nan 0.000 0.421 35 D N 5.889 126.213 120.400 -0.126 0.000 2.508 35 D HA 0.175 4.816 4.640 0.001 0.000 0.224 35 D C -0.327 175.927 176.300 -0.077 0.000 1.171 35 D CA -0.200 53.741 54.000 -0.098 0.000 1.006 35 D CB 0.700 41.455 40.800 -0.075 0.000 1.073 35 D HN 0.161 nan 8.370 nan 0.000 0.513 36 L N 2.477 123.648 121.223 -0.087 0.000 2.477 36 L HA 0.040 4.381 4.340 0.001 0.000 0.272 36 L C 0.159 177.018 176.870 -0.018 0.000 1.157 36 L CA 0.414 55.222 54.840 -0.053 0.000 0.889 36 L CB 0.464 42.471 42.059 -0.086 0.000 1.158 36 L HN 0.173 nan 8.230 nan 0.000 0.473 37 Q N 3.891 123.694 119.800 0.006 0.000 2.347 37 Q HA 0.498 4.839 4.340 0.001 0.000 0.262 37 Q C -0.465 175.554 176.000 0.031 0.000 0.980 37 Q CA -0.466 55.340 55.803 0.005 0.000 0.867 37 Q CB 1.527 30.258 28.738 -0.012 0.000 1.242 37 Q HN 0.769 nan 8.270 nan 0.000 0.453 38 T N -0.812 113.773 114.554 0.051 0.000 2.906 38 T HA 0.443 4.794 4.350 0.001 0.000 0.295 38 T C -0.584 174.145 174.700 0.048 0.000 1.075 38 T CA -0.998 61.152 62.100 0.083 0.000 1.005 38 T CB 1.971 70.981 68.868 0.236 0.000 1.136 38 T HN 0.269 nan 8.240 nan 0.000 0.498 39 E N 1.859 122.084 120.200 0.041 0.000 2.102 39 E HA 0.206 4.556 4.350 0.001 0.000 0.263 39 E C -1.560 175.126 176.600 0.143 0.000 0.894 39 E CA -0.429 56.005 56.400 0.056 0.000 0.746 39 E CB 1.422 31.151 29.700 0.048 0.000 1.129 39 E HN 0.720 nan 8.360 nan 0.000 0.416 40 Y N 3.246 123.482 120.300 -0.107 0.000 2.336 40 Y HA 0.198 4.750 4.550 0.004 0.000 0.335 40 Y C -1.223 174.450 175.900 -0.379 0.000 1.046 40 Y CA -0.364 57.690 58.100 -0.077 0.000 1.198 40 Y CB 0.456 38.906 38.460 -0.017 0.000 1.182 40 Y HN 0.340 nan 8.280 nan 0.000 0.502 41 Y N 4.485 124.502 120.300 -0.472 0.000 2.326 41 Y HA 0.200 4.750 4.550 0.002 0.000 0.329 41 Y C -0.495 175.000 175.900 -0.674 0.000 0.973 41 Y CA -1.334 56.526 58.100 -0.400 0.000 1.162 41 Y CB 1.167 39.493 38.460 -0.222 0.000 1.147 41 Y HN 0.545 nan 8.280 nan 0.000 0.456 42 D N 3.802 123.949 120.400 -0.422 0.000 2.422 42 D HA 0.144 4.784 4.640 0.001 0.000 0.227 42 D C -0.068 176.121 176.300 -0.185 0.000 1.190 42 D CA 0.052 53.870 54.000 -0.305 0.000 0.905 42 D CB 0.783 41.560 40.800 -0.038 0.000 1.034 42 D HN 0.449 nan 8.370 nan 0.000 0.507 43 L N 3.018 124.109 121.223 -0.220 0.000 2.645 43 L HA 0.289 4.630 4.340 0.001 0.000 0.234 43 L C 1.601 178.352 176.870 -0.198 0.000 1.165 43 L CA -0.080 54.642 54.840 -0.197 0.000 0.944 43 L CB -0.381 41.559 42.059 -0.198 0.000 1.149 43 L HN 0.384 nan 8.230 nan 0.000 0.446 44 G N -0.628 108.065 108.800 -0.178 0.000 2.474 44 G HA2 0.006 3.967 3.960 0.001 0.000 0.233 44 G HA3 0.006 3.967 3.960 0.001 0.000 0.233 44 G C 1.225 176.015 174.900 -0.183 0.000 1.278 44 G CA -0.261 44.738 45.100 -0.167 0.000 0.861 44 G HN 0.168 nan 8.290 nan 0.000 0.567 45 I N 0.643 121.072 120.570 -0.234 0.000 2.248 45 I HA -0.178 3.993 4.170 0.001 0.000 0.248 45 I C 2.482 178.489 176.117 -0.183 0.000 1.107 45 I CA 1.701 62.851 61.300 -0.251 0.000 1.373 45 I CB -0.203 37.543 38.000 -0.424 0.000 1.055 45 I HN 0.757 nan 8.210 nan 0.000 0.418 46 E N -0.517 119.602 120.200 -0.136 0.000 2.152 46 E HA -0.252 4.098 4.350 0.001 0.000 0.192 46 E C 1.982 178.555 176.600 -0.045 0.000 0.983 46 E CA 1.119 57.508 56.400 -0.020 0.000 0.818 46 E CB -0.083 29.658 29.700 0.068 0.000 0.758 46 E HN 0.463 nan 8.360 nan 0.000 0.467 47 E N 1.343 121.496 120.200 -0.078 0.000 2.107 47 E HA -0.099 4.252 4.350 0.001 0.000 0.191 47 E C 1.907 178.400 176.600 -0.178 0.000 0.982 47 E CA 0.942 57.287 56.400 -0.092 0.000 0.809 47 E CB 0.080 29.737 29.700 -0.071 0.000 0.756 47 E HN 0.060 nan 8.360 nan 0.000 0.459 48 R N 0.134 120.481 120.500 -0.255 0.000 2.091 48 R HA -0.152 4.188 4.340 0.001 0.000 0.238 48 R C 1.957 177.860 176.300 -0.662 0.000 1.136 48 R CA 1.650 57.479 56.100 -0.451 0.000 0.959 48 R CB -0.347 29.674 30.300 -0.465 0.000 0.856 48 R HN 0.244 nan 8.270 nan 0.000 0.437 49 D N 0.065 120.229 120.400 -0.392 0.000 2.097 49 D HA -0.146 4.494 4.640 0.001 0.000 0.197 49 D C 1.998 178.256 176.300 -0.070 0.000 0.984 49 D CA 1.062 54.982 54.000 -0.133 0.000 0.826 49 D CB 0.077 40.998 40.800 0.201 0.000 0.973 49 D HN 0.016 nan 8.370 nan 0.000 0.460 50 R N -0.586 119.878 120.500 -0.061 0.000 2.105 50 R HA -0.109 4.231 4.340 0.001 0.000 0.239 50 R C 1.533 177.794 176.300 -0.065 0.000 1.135 50 R CA 1.844 57.928 56.100 -0.026 0.000 0.967 50 R CB -0.391 29.900 30.300 -0.015 0.000 0.861 50 R HN 0.321 nan 8.270 nan 0.000 0.442 51 T N -1.689 112.778 114.554 -0.146 0.000 3.188 51 T HA 0.122 4.472 4.350 0.001 0.000 0.250 51 T C 0.135 174.705 174.700 -0.218 0.000 1.077 51 T CA -0.081 61.931 62.100 -0.145 0.000 0.967 51 T CB -0.077 68.711 68.868 -0.133 0.000 1.006 51 T HN 0.301 nan 8.240 nan 0.000 0.552 52 N N 1.998 120.500 118.700 -0.329 0.000 2.735 52 N HA -0.202 4.539 4.740 0.001 0.000 0.248 52 N C 0.149 175.281 175.510 -0.631 0.000 1.083 52 N CA 1.325 54.125 53.050 -0.417 0.000 0.703 52 N CB -1.609 36.877 38.487 -0.001 0.000 1.005 52 N HN 0.684 nan 8.380 nan 0.000 0.550 53 D N -1.766 118.123 120.400 -0.852 0.000 3.028 53 D HA -0.222 4.419 4.640 0.001 0.000 0.207 53 D C 1.118 177.255 176.300 -0.271 0.000 1.100 53 D CA 1.789 55.446 54.000 -0.573 0.000 0.995 53 D CB -0.779 39.758 40.800 -0.439 0.000 1.108 53 D HN 0.535 nan 8.370 nan 0.000 0.421 54 Q N 0.120 119.794 119.800 -0.210 0.000 2.124 54 Q HA -0.023 4.317 4.340 0.001 0.000 0.202 54 Q C 2.058 177.998 176.000 -0.100 0.000 0.977 54 Q CA 1.639 57.371 55.803 -0.117 0.000 0.850 54 Q CB -0.413 28.279 28.738 -0.077 0.000 0.901 54 Q HN 0.620 nan 8.270 nan 0.000 0.429 55 I N -0.151 120.352 120.570 -0.113 0.000 2.335 55 I HA -0.247 3.923 4.170 0.001 0.000 0.251 55 I C 1.620 177.687 176.117 -0.084 0.000 1.129 55 I CA 1.620 62.891 61.300 -0.049 0.000 1.402 55 I CB -0.521 37.446 38.000 -0.054 0.000 1.069 55 I HN 0.212 nan 8.210 nan 0.000 0.424 56 T N 0.660 115.133 114.554 -0.136 0.000 2.737 56 T HA -0.105 4.245 4.350 0.001 0.000 0.265 56 T C 2.003 176.611 174.700 -0.154 0.000 1.038 56 T CA 1.966 63.977 62.100 -0.148 0.000 1.144 56 T CB -0.325 68.458 68.868 -0.141 0.000 0.866 56 T HN 0.306 nan 8.240 nan 0.000 0.434 57 I N 1.563 122.057 120.570 -0.127 0.000 2.163 57 I HA -0.198 3.972 4.170 0.001 0.000 0.243 57 I C 2.318 178.343 176.117 -0.152 0.000 1.085 57 I CA 1.293 62.521 61.300 -0.119 0.000 1.347 57 I CB -0.467 37.483 38.000 -0.084 0.000 1.044 57 I HN 0.133 nan 8.210 nan 0.000 0.408 58 D N 1.174 121.493 120.400 -0.135 0.000 2.123 58 D HA -0.168 4.472 4.640 0.001 0.000 0.196 58 D C 2.245 178.281 176.300 -0.441 0.000 0.992 58 D CA 1.616 55.529 54.000 -0.145 0.000 0.833 58 D CB -0.265 40.554 40.800 0.033 0.000 0.954 58 D HN 0.380 nan 8.370 nan 0.000 0.455 59 A N 1.044 123.499 122.820 -0.608 0.000 1.902 59 A HA -0.032 4.289 4.320 0.001 0.000 0.217 59 A C 2.334 179.609 177.584 -0.515 0.000 1.181 59 A CA 2.220 53.704 52.037 -0.921 0.000 0.623 59 A CB -0.771 17.895 19.000 -0.558 0.000 0.818 59 A HN 0.236 nan 8.150 nan 0.000 0.443 60 A N -0.359 122.265 122.820 -0.327 0.000 1.908 60 A HA -0.175 4.145 4.320 0.001 0.000 0.218 60 A C 1.930 179.352 177.584 -0.270 0.000 1.181 60 A CA 1.752 53.639 52.037 -0.250 0.000 0.627 60 A CB -0.473 18.416 19.000 -0.184 0.000 0.818 60 A HN 0.464 nan 8.150 nan 0.000 0.445 61 E N -0.083 119.968 120.200 -0.247 0.000 2.118 61 E HA -0.165 4.185 4.350 0.001 0.000 0.195 61 E C 2.290 178.768 176.600 -0.203 0.000 0.992 61 E CA 1.291 57.563 56.400 -0.213 0.000 0.804 61 E CB -0.555 29.055 29.700 -0.150 0.000 0.741 61 E HN 0.601 nan 8.360 nan 0.000 0.458 62 A N 1.005 123.695 122.820 -0.217 0.000 1.969 62 A HA -0.091 4.229 4.320 0.001 0.000 0.218 62 A C 2.298 179.897 177.584 0.025 0.000 1.169 62 A CA 0.722 52.731 52.037 -0.046 0.000 0.635 62 A CB -0.520 18.478 19.000 -0.004 0.000 0.810 62 A HN 0.160 nan 8.150 nan 0.000 0.445 63 I N -0.431 120.071 120.570 -0.113 0.000 2.226 63 I HA -0.297 3.873 4.170 0.001 0.000 0.245 63 I C 2.395 178.373 176.117 -0.232 0.000 1.100 63 I CA 1.658 62.903 61.300 -0.091 0.000 1.374 63 I CB -0.320 37.599 38.000 -0.136 0.000 1.057 63 I HN 0.299 nan 8.210 nan 0.000 0.413 64 K N 0.790 120.905 120.400 -0.476 0.000 2.097 64 K HA -0.223 4.097 4.320 0.001 0.000 0.206 64 K C 2.174 178.639 176.600 -0.225 0.000 1.049 64 K CA 1.329 57.189 56.287 -0.712 0.000 0.933 64 K CB -0.145 31.986 32.500 -0.615 0.000 0.717 64 K HN 0.224 nan 8.250 nan 0.000 0.442 65 K N 0.176 120.460 120.400 -0.192 0.000 2.001 65 K HA -0.151 4.170 4.320 0.001 0.000 0.208 65 K C 1.713 178.179 176.600 -0.222 0.000 1.048 65 K CA 1.559 57.697 56.287 -0.249 0.000 0.932 65 K CB -0.026 32.213 32.500 -0.435 0.000 0.715 65 K HN 0.153 nan 8.250 nan 0.000 0.437 66 Y N -1.626 118.700 120.300 0.043 0.000 2.389 66 Y HA 0.172 4.721 4.550 -0.002 0.000 0.292 66 Y C 1.770 177.749 175.900 0.132 0.000 1.117 66 Y CA 0.585 58.736 58.100 0.084 0.000 1.195 66 Y CB 0.968 39.477 38.460 0.081 0.000 1.076 66 Y HN 0.445 nan 8.280 nan 0.000 0.548 67 G N -0.594 108.387 108.800 0.300 0.000 2.428 67 G HA2 -0.193 3.767 3.960 0.001 0.000 0.199 67 G HA3 -0.193 3.767 3.960 0.001 0.000 0.199 67 G C -0.492 174.642 174.900 0.390 0.000 1.005 67 G CA -0.094 45.221 45.100 0.360 0.000 0.671 67 G HN 0.065 nan 8.290 nan 0.000 0.485 68 V N 0.881 120.983 119.914 0.314 0.000 2.623 68 V HA 0.817 4.937 4.120 0.001 0.000 0.304 68 V C 0.427 176.648 176.094 0.210 0.000 1.054 68 V CA -0.091 62.400 62.300 0.317 0.000 0.882 68 V CB 1.534 33.528 31.823 0.285 0.000 1.002 68 V HN 1.045 nan 8.190 nan 0.000 0.424 69 G N 1.735 110.658 108.800 0.206 0.000 2.481 69 G HA2 0.660 4.620 3.960 0.001 0.000 0.315 69 G HA3 0.660 4.620 3.960 0.001 0.000 0.315 69 G C -1.629 173.342 174.900 0.120 0.000 1.231 69 G CA -0.807 44.359 45.100 0.110 0.000 0.968 69 G HN 0.684 nan 8.290 nan 0.000 0.482 70 V N 1.151 121.065 119.914 0.001 0.000 2.448 70 V HA 0.739 4.859 4.120 0.001 0.000 0.295 70 V C -0.545 175.550 176.094 0.000 0.000 1.025 70 V CA -0.922 61.338 62.300 -0.067 0.000 0.859 70 V CB 1.482 33.022 31.823 -0.472 0.000 0.988 70 V HN 0.720 nan 8.190 nan 0.000 0.431 71 K N 5.582 126.001 120.400 0.032 0.000 2.376 71 K HA 0.441 4.762 4.320 0.001 0.000 0.257 71 K C -0.223 176.271 176.600 -0.177 0.000 0.939 71 K CA -0.529 55.707 56.287 -0.084 0.000 0.809 71 K CB 1.336 33.777 32.500 -0.098 0.000 1.121 71 K HN 0.881 nan 8.250 nan 0.000 0.425 72 N N 1.687 120.007 118.700 -0.634 0.000 2.467 72 N HA 0.207 4.948 4.740 0.001 0.000 0.262 72 N C -0.599 174.662 175.510 -0.414 0.000 1.234 72 N CA -0.443 52.111 53.050 -0.827 0.000 0.952 72 N CB 0.838 38.385 38.487 -1.567 0.000 1.158 72 N HN 0.645 nan 8.380 nan 0.000 0.463 73 A N 1.107 123.742 122.820 -0.308 0.000 2.511 73 A HA 0.243 4.564 4.320 0.001 0.000 0.242 73 A C 0.086 177.545 177.584 -0.209 0.000 1.069 73 A CA 0.071 51.967 52.037 -0.234 0.000 0.763 73 A CB -0.088 18.783 19.000 -0.215 0.000 1.001 73 A HN 0.692 nan 8.150 nan 0.000 0.498 74 T N -0.079 114.376 114.554 -0.165 0.000 2.916 74 T HA 0.670 5.021 4.350 0.001 0.000 0.292 74 T C -0.232 174.408 174.700 -0.100 0.000 1.055 74 T CA -0.639 61.371 62.100 -0.151 0.000 1.009 74 T CB 0.891 69.667 68.868 -0.154 0.000 1.118 74 T HN 0.408 nan 8.240 nan 0.000 0.497 75 I N 1.806 122.315 120.570 -0.102 0.000 2.416 75 I HA 0.244 4.415 4.170 0.001 0.000 0.288 75 I C 0.324 176.418 176.117 -0.038 0.000 1.051 75 I CA -0.314 60.949 61.300 -0.061 0.000 1.375 75 I CB 1.089 39.039 38.000 -0.084 0.000 1.407 75 I HN 0.668 nan 8.210 nan 0.000 0.516 76 T N 7.933 122.481 114.554 -0.011 0.000 2.781 76 T HA 0.292 4.642 4.350 0.001 0.000 0.305 76 T C -2.258 172.454 174.700 0.020 0.000 1.001 76 T CA -1.118 60.988 62.100 0.009 0.000 0.950 76 T CB 0.519 69.391 68.868 0.007 0.000 0.955 76 T HN 0.392 nan 8.240 nan 0.000 0.471 77 P HA 0.241 nan 4.420 nan 0.000 0.287 77 P C -0.399 176.909 177.300 0.013 0.000 1.294 77 P CA -0.642 62.480 63.100 0.036 0.000 0.776 77 P CB 0.756 32.493 31.700 0.063 0.000 0.889 78 N N 2.837 121.547 118.700 0.017 0.000 2.431 78 N HA 0.025 4.765 4.740 0.001 0.000 0.289 78 N C 1.072 176.585 175.510 0.004 0.000 1.277 78 N CA -0.279 52.772 53.050 0.001 0.000 0.972 78 N CB -0.091 38.398 38.487 0.005 0.000 1.143 78 N HN 0.187 nan 8.380 nan 0.000 0.578 79 Q N -0.846 118.951 119.800 -0.005 0.000 2.167 79 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 79 Q C 0.604 176.616 176.000 0.020 0.000 0.970 79 Q CA 1.503 57.303 55.803 -0.004 0.000 0.855 79 Q CB -0.406 28.324 28.738 -0.014 0.000 0.911 79 Q HN 0.584 nan 8.270 nan 0.000 0.438 80 D N -0.378 120.039 120.400 0.027 0.000 2.116 80 D HA -0.183 4.458 4.640 0.001 0.000 0.193 80 D C 1.749 178.099 176.300 0.083 0.000 0.998 80 D CA 1.018 55.045 54.000 0.044 0.000 0.836 80 D CB -0.009 40.813 40.800 0.037 0.000 0.951 80 D HN 0.181 nan 8.370 nan 0.000 0.449 81 R N 0.544 121.104 120.500 0.100 0.000 2.075 81 R HA -0.023 4.317 4.340 0.001 0.000 0.232 81 R C 2.534 178.954 176.300 0.200 0.000 1.126 81 R CA 0.231 56.439 56.100 0.180 0.000 0.963 81 R CB -1.129 29.256 30.300 0.140 0.000 0.858 81 R HN 0.170 nan 8.270 nan 0.000 0.435 82 V N 1.860 121.840 119.914 0.108 0.000 2.278 82 V HA -0.289 3.832 4.120 0.001 0.000 0.251 82 V C 2.218 178.373 176.094 0.101 0.000 1.062 82 V CA 2.093 64.443 62.300 0.082 0.000 1.038 82 V CB -0.460 31.364 31.823 0.002 0.000 0.646 82 V HN 0.401 nan 8.190 nan 0.000 0.447 83 E N -0.369 119.878 120.200 0.077 0.000 2.031 83 E HA -0.269 4.081 4.350 0.001 0.000 0.193 83 E C 2.299 178.942 176.600 0.073 0.000 0.994 83 E CA 1.333 57.770 56.400 0.062 0.000 0.800 83 E CB -0.236 29.490 29.700 0.042 0.000 0.752 83 E HN 0.695 nan 8.360 nan 0.000 0.447 84 E N 0.058 120.316 120.200 0.096 0.000 2.086 84 E HA -0.230 4.120 4.350 0.001 0.000 0.200 84 E C 1.261 177.824 176.600 -0.061 0.000 1.012 84 E CA 1.385 57.814 56.400 0.048 0.000 0.812 84 E CB -0.012 29.765 29.700 0.128 0.000 0.743 84 E HN 0.330 nan 8.360 nan 0.000 0.453 85 Y N -1.229 119.127 120.300 0.094 0.000 2.458 85 Y HA 0.264 4.817 4.550 0.004 0.000 0.256 85 Y C 1.033 176.984 175.900 0.084 0.000 1.159 85 Y CA 0.359 58.517 58.100 0.096 0.000 1.261 85 Y CB 1.468 39.993 38.460 0.108 0.000 1.119 85 Y HN 0.207 nan 8.280 nan 0.000 0.524 86 G N 1.614 110.516 108.800 0.170 0.000 2.295 86 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 86 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 86 G C -0.106 174.880 174.900 0.143 0.000 1.055 86 G CA 0.031 45.204 45.100 0.121 0.000 0.922 86 G HN 0.260 nan 8.290 nan 0.000 0.503 87 L N -1.153 120.164 121.223 0.157 0.000 2.453 87 L HA 0.325 4.665 4.340 0.001 0.000 0.261 87 L C 1.953 178.864 176.870 0.068 0.000 1.179 87 L CA -0.519 54.424 54.840 0.171 0.000 0.813 87 L CB 0.492 42.651 42.059 0.166 0.000 1.110 87 L HN 0.152 nan 8.230 nan 0.000 0.466 88 K N 0.656 121.112 120.400 0.093 0.000 2.097 88 K HA -0.073 4.248 4.320 0.001 0.000 0.205 88 K C 0.059 176.487 176.600 -0.287 0.000 1.050 88 K CA 1.095 57.362 56.287 -0.032 0.000 0.938 88 K CB 0.090 32.657 32.500 0.113 0.000 0.718 88 K HN 0.714 nan 8.250 nan 0.000 0.442 89 E N -0.618 119.196 120.200 -0.643 0.000 2.439 89 E HA 0.125 4.476 4.350 0.001 0.000 0.279 89 E C -1.358 174.750 176.600 -0.820 0.000 1.077 89 E CA -0.847 55.114 56.400 -0.732 0.000 0.849 89 E CB 0.594 29.785 29.700 -0.850 0.000 1.408 89 E HN -0.132 nan 8.360 nan 0.000 0.457 90 Q N 1.084 120.591 119.800 -0.490 0.000 2.664 90 Q HA 0.134 4.474 4.340 0.001 0.000 0.223 90 Q C -1.064 174.785 176.000 -0.252 0.000 1.298 90 Q CA -0.172 55.459 55.803 -0.285 0.000 0.965 90 Q CB -0.339 28.308 28.738 -0.152 0.000 1.510 90 Q HN 0.270 nan 8.270 nan 0.000 0.567 91 W N 2.647 123.928 121.300 -0.031 0.000 2.409 91 W HA -0.089 4.570 4.660 -0.002 0.000 0.338 91 W C 1.002 177.492 176.519 -0.049 0.000 1.273 91 W CA -0.202 57.118 57.345 -0.040 0.000 1.299 91 W CB 0.231 29.662 29.460 -0.047 0.000 1.192 91 W HN 0.339 nan 8.180 nan 0.000 0.565 92 K N 3.126 123.643 120.400 0.195 0.000 2.485 92 K HA 0.005 4.325 4.320 0.001 0.000 0.277 92 K C 0.687 177.323 176.600 0.061 0.000 0.990 92 K CA -0.340 55.994 56.287 0.079 0.000 0.994 92 K CB 0.630 33.163 32.500 0.055 0.000 0.906 92 K HN 0.403 nan 8.250 nan 0.000 0.488 93 S N 4.917 120.629 115.700 0.020 0.000 3.074 93 S HA -0.010 4.461 4.470 0.001 0.000 0.359 93 S C -1.408 173.183 174.600 -0.015 0.000 1.207 93 S CA -0.999 57.203 58.200 0.004 0.000 1.061 93 S CB 0.374 63.579 63.200 0.008 0.000 0.769 93 S HN 0.594 nan 8.310 nan 0.000 0.512 94 P HA -0.081 nan 4.420 nan 0.000 0.221 94 P C 0.923 178.178 177.300 -0.074 0.000 1.150 94 P CA 0.882 63.943 63.100 -0.065 0.000 0.800 94 P CB 0.001 31.644 31.700 -0.095 0.000 0.787 95 N N 0.673 119.331 118.700 -0.070 0.000 2.120 95 N HA -0.113 4.627 4.740 0.001 0.000 0.188 95 N C 1.930 177.389 175.510 -0.084 0.000 1.024 95 N CA 1.574 54.575 53.050 -0.082 0.000 0.852 95 N CB -0.812 37.626 38.487 -0.081 0.000 1.003 95 N HN 0.115 nan 8.380 nan 0.000 0.424 96 A N 0.833 123.618 122.820 -0.059 0.000 1.902 96 A HA -0.106 4.214 4.320 0.001 0.000 0.217 96 A C 2.427 179.977 177.584 -0.056 0.000 1.181 96 A CA 1.853 53.856 52.037 -0.058 0.000 0.623 96 A CB -1.016 17.989 19.000 0.010 0.000 0.818 96 A HN 0.270 nan 8.150 nan 0.000 0.443 97 T N -0.313 114.213 114.554 -0.046 0.000 2.708 97 T HA -0.119 4.232 4.350 0.001 0.000 0.266 97 T C 1.903 176.573 174.700 -0.049 0.000 1.037 97 T CA 1.628 63.703 62.100 -0.043 0.000 1.146 97 T CB -0.442 68.398 68.868 -0.046 0.000 0.865 97 T HN 0.154 nan 8.240 nan 0.000 0.435 98 V N 1.430 121.304 119.914 -0.067 0.000 2.295 98 V HA -0.194 3.926 4.120 0.001 0.000 0.246 98 V C 2.594 178.663 176.094 -0.041 0.000 1.049 98 V CA 1.718 63.975 62.300 -0.072 0.000 1.024 98 V CB -0.568 31.200 31.823 -0.090 0.000 0.648 98 V HN 0.372 nan 8.190 nan 0.000 0.447 99 R N 0.082 120.555 120.500 -0.046 0.000 2.096 99 R HA -0.088 4.252 4.340 0.001 0.000 0.235 99 R C 2.425 178.768 176.300 0.072 0.000 1.127 99 R CA 1.391 57.480 56.100 -0.019 0.000 0.968 99 R CB -0.605 29.639 30.300 -0.093 0.000 0.861 99 R HN 0.541 nan 8.270 nan 0.000 0.440 100 A N 0.871 123.720 122.820 0.049 0.000 1.902 100 A HA -0.166 4.155 4.320 0.001 0.000 0.217 100 A C 2.123 179.822 177.584 0.191 0.000 1.181 100 A CA 1.397 53.521 52.037 0.144 0.000 0.623 100 A CB -0.372 18.644 19.000 0.028 0.000 0.818 100 A HN 0.198 nan 8.150 nan 0.000 0.443 101 M N -0.955 118.690 119.600 0.074 0.000 2.254 101 M HA 0.030 4.511 4.480 0.001 0.000 0.265 101 M C 1.729 178.051 176.300 0.037 0.000 1.066 101 M CA 1.101 56.417 55.300 0.027 0.000 1.123 101 M CB -0.193 32.382 32.600 -0.042 0.000 1.388 101 M HN 0.355 nan 8.290 nan 0.000 0.425 102 L N -1.682 119.588 121.223 0.078 0.000 2.408 102 L HA 0.146 4.486 4.340 0.001 0.000 0.215 102 L C 0.407 177.424 176.870 0.245 0.000 1.081 102 L CA -0.281 54.662 54.840 0.173 0.000 0.840 102 L CB -0.202 41.945 42.059 0.146 0.000 1.002 102 L HN 0.222 nan 8.230 nan 0.000 0.468 103 D N -0.467 120.044 120.400 0.185 0.000 10.448 103 D HA -0.029 4.611 4.640 0.001 0.000 0.360 103 D C 0.036 176.384 176.300 0.081 0.000 3.024 103 D CA 1.478 55.571 54.000 0.154 0.000 2.424 103 D CB -0.296 40.583 40.800 0.132 0.000 1.149 103 D HN 0.448 nan 8.370 nan 0.000 1.024 104 G N -1.364 107.472 108.800 0.060 0.000 2.298 104 G HA2 0.395 4.356 3.960 0.001 0.000 0.309 104 G HA3 0.395 4.356 3.960 0.001 0.000 0.309 104 G C -1.081 173.836 174.900 0.029 0.000 1.279 104 G CA 0.299 45.402 45.100 0.006 0.000 1.042 104 G HN 0.854 nan 8.290 nan 0.000 0.480 105 T N 0.001 114.519 114.554 -0.060 0.000 2.861 105 T HA 0.596 4.946 4.350 0.001 0.000 0.287 105 T C -0.348 174.125 174.700 -0.378 0.000 1.003 105 T CA -0.366 61.600 62.100 -0.224 0.000 0.977 105 T CB 1.970 70.678 68.868 -0.267 0.000 0.996 105 T HN 0.983 nan 8.240 nan 0.000 0.448 106 V N 4.018 123.686 119.914 -0.409 0.000 2.350 106 V HA 0.428 4.548 4.120 0.001 0.000 0.276 106 V C -0.729 175.097 176.094 -0.446 0.000 1.028 106 V CA -0.700 61.410 62.300 -0.317 0.000 0.860 106 V CB -0.052 31.641 31.823 -0.218 0.000 0.990 106 V HN 0.747 nan 8.190 nan 0.000 0.453 107 F N 4.990 124.882 119.950 -0.096 0.000 2.411 107 F HA 0.591 5.110 4.527 -0.015 0.000 0.355 107 F C 0.830 176.583 175.800 -0.079 0.000 1.117 107 F CA -0.490 57.420 58.000 -0.150 0.000 1.139 107 F CB 0.981 39.848 39.000 -0.223 0.000 1.120 107 F HN 0.252 nan 8.300 nan 0.000 0.493 108 R N 3.345 123.877 120.500 0.053 0.000 2.388 108 R HA 0.379 4.720 4.340 0.001 0.000 0.314 108 R C -0.871 175.454 176.300 0.042 0.000 0.959 108 R CA -0.787 55.334 56.100 0.037 0.000 0.851 108 R CB 2.113 32.402 30.300 -0.018 0.000 1.168 108 R HN 0.624 nan 8.270 nan 0.000 0.472 109 K N 3.806 124.237 120.400 0.052 0.000 2.378 109 K HA 0.475 4.795 4.320 0.001 0.000 0.252 109 K C -2.532 174.033 176.600 -0.059 0.000 0.931 109 K CA -1.987 54.303 56.287 0.005 0.000 0.794 109 K CB 2.258 34.801 32.500 0.071 0.000 1.181 109 K HN 0.147 nan 8.250 nan 0.000 0.425 110 P HA 0.079 nan 4.420 nan 0.000 0.271 110 P C -0.595 176.588 177.300 -0.196 0.000 1.216 110 P CA 0.099 63.053 63.100 -0.242 0.000 0.776 110 P CB 0.509 31.814 31.700 -0.659 0.000 0.881 111 I N 3.551 124.021 120.570 -0.166 0.000 2.287 111 I HA 0.252 4.423 4.170 0.001 0.000 0.290 111 I C 0.777 176.826 176.117 -0.112 0.000 1.069 111 I CA -0.157 61.023 61.300 -0.199 0.000 1.237 111 I CB -0.030 37.719 38.000 -0.419 0.000 1.418 111 I HN 0.131 nan 8.210 nan 0.000 0.481 112 M N 6.786 126.342 119.600 -0.073 0.000 2.318 112 M HA 0.510 4.991 4.480 0.001 0.000 0.347 112 M C -0.466 175.853 176.300 0.031 0.000 1.175 112 M CA -0.789 54.506 55.300 -0.008 0.000 1.075 112 M CB 1.912 34.499 32.600 -0.022 0.000 1.614 112 M HN 0.373 nan 8.290 nan 0.000 0.456 113 V N 0.254 120.203 119.914 0.058 0.000 2.735 113 V HA 0.463 4.583 4.120 0.001 0.000 0.310 113 V C 0.424 176.561 176.094 0.071 0.000 1.061 113 V CA -0.980 61.358 62.300 0.064 0.000 0.913 113 V CB 1.724 33.586 31.823 0.066 0.000 1.005 113 V HN 0.851 nan 8.190 nan 0.000 0.428 114 K N 1.857 122.295 120.400 0.064 0.000 2.281 114 K HA -0.104 4.216 4.320 0.001 0.000 0.203 114 K C 1.158 177.791 176.600 0.056 0.000 1.046 114 K CA 1.834 58.157 56.287 0.059 0.000 0.938 114 K CB -0.104 32.426 32.500 0.050 0.000 0.737 114 K HN 0.944 nan 8.250 nan 0.000 0.458 115 N N 0.479 119.211 118.700 0.053 0.000 2.235 115 N HA 0.039 4.780 4.740 0.001 0.000 0.209 115 N C -0.219 175.316 175.510 0.042 0.000 1.122 115 N CA 0.120 53.196 53.050 0.042 0.000 0.845 115 N CB 0.272 38.780 38.487 0.036 0.000 1.004 115 N HN 0.073 nan 8.380 nan 0.000 0.499 116 I N 0.748 121.352 120.570 0.058 0.000 2.468 116 I HA 0.221 4.392 4.170 0.001 0.000 0.284 116 I C -0.440 175.726 176.117 0.082 0.000 1.038 116 I CA -0.722 60.615 61.300 0.061 0.000 1.083 116 I CB 1.699 39.740 38.000 0.067 0.000 1.223 116 I HN -0.238 nan 8.210 nan 0.000 0.443 117 K N 6.583 127.016 120.400 0.056 0.000 2.270 117 K HA 0.377 4.698 4.320 0.001 0.000 0.276 117 K C -2.338 174.282 176.600 0.032 0.000 1.023 117 K CA -1.450 54.867 56.287 0.050 0.000 0.955 117 K CB 0.444 32.953 32.500 0.015 0.000 0.975 117 K HN 0.212 nan 8.250 nan 0.000 0.471 118 P HA 0.055 nan 4.420 nan 0.000 0.272 118 P C 0.055 177.233 177.300 -0.203 0.000 1.223 118 P CA -0.146 62.894 63.100 -0.100 0.000 0.784 118 P CB 0.795 32.370 31.700 -0.209 0.000 0.923 119 S N -0.174 115.368 115.700 -0.263 0.000 2.383 119 S HA -0.052 4.418 4.470 0.001 0.000 0.229 119 S C 0.872 175.226 174.600 -0.409 0.000 1.030 119 S CA 0.822 58.854 58.200 -0.280 0.000 1.002 119 S CB -0.299 62.749 63.200 -0.253 0.000 0.829 119 S HN 0.302 nan 8.310 nan 0.000 0.467 120 V N 3.220 122.699 119.914 -0.723 0.000 2.389 120 V HA 0.205 4.325 4.120 0.001 0.000 0.264 120 V C 1.218 176.956 176.094 -0.592 0.000 1.049 120 V CA -0.282 61.492 62.300 -0.877 0.000 0.932 120 V CB 0.872 31.641 31.823 -1.756 0.000 1.011 120 V HN 0.301 nan 8.190 nan 0.000 0.475 121 R N 2.544 122.842 120.500 -0.337 0.000 2.117 121 R HA -0.175 4.166 4.340 0.001 0.000 0.243 121 R C 2.284 178.520 176.300 -0.108 0.000 1.143 121 R CA 1.769 57.763 56.100 -0.177 0.000 0.968 121 R CB -0.261 29.966 30.300 -0.122 0.000 0.863 121 R HN 0.848 nan 8.270 nan 0.000 0.444 122 S N -0.615 115.020 115.700 -0.108 0.000 2.453 122 S HA -0.064 4.406 4.470 0.001 0.000 0.231 122 S C 0.256 174.969 174.600 0.188 0.000 1.005 122 S CA 0.035 58.257 58.200 0.038 0.000 0.949 122 S CB -0.099 63.145 63.200 0.074 0.000 0.774 122 S HN 0.212 nan 8.310 nan 0.000 0.510 123 W N 2.955 124.215 121.300 -0.066 0.000 2.381 123 W HA 0.412 5.072 4.660 0.001 0.000 0.321 123 W C 1.075 177.604 176.519 0.017 0.000 1.407 123 W CA -1.078 56.236 57.345 -0.051 0.000 1.274 123 W CB -0.161 29.181 29.460 -0.197 0.000 1.310 123 W HN 0.405 nan 8.180 nan 0.000 0.551 124 Q N 1.677 121.635 119.800 0.263 0.000 2.211 124 Q HA 0.160 4.500 4.340 0.001 0.000 0.242 124 Q C 0.073 176.178 176.000 0.175 0.000 0.825 124 Q CA 0.355 56.268 55.803 0.184 0.000 0.951 124 Q CB 1.279 30.088 28.738 0.118 0.000 1.130 124 Q HN 0.442 nan 8.270 nan 0.000 0.496 125 K N 1.374 121.879 120.400 0.176 0.000 2.477 125 K HA 0.442 4.763 4.320 0.001 0.000 0.255 125 K C -2.740 173.923 176.600 0.105 0.000 0.952 125 K CA -1.969 54.378 56.287 0.101 0.000 0.826 125 K CB 2.352 34.870 32.500 0.030 0.000 1.331 125 K HN -0.191 nan 8.250 nan 0.000 0.437 126 P HA 0.112 nan 4.420 nan 0.000 0.269 126 P C -0.699 176.514 177.300 -0.144 0.000 1.215 126 P CA 0.130 63.103 63.100 -0.213 0.000 0.780 126 P CB 0.557 32.109 31.700 -0.246 0.000 0.898 127 I N 1.625 122.087 120.570 -0.180 0.000 2.378 127 I HA 0.255 4.425 4.170 0.001 0.000 0.291 127 I C -0.059 176.018 176.117 -0.067 0.000 0.992 127 I CA -1.072 60.141 61.300 -0.145 0.000 1.154 127 I CB 1.925 39.775 38.000 -0.251 0.000 1.315 127 I HN -0.020 nan 8.210 nan 0.000 0.448 128 V N 7.046 126.961 119.914 0.002 0.000 2.427 128 V HA 0.349 4.470 4.120 0.001 0.000 0.286 128 V C 0.071 176.211 176.094 0.076 0.000 1.034 128 V CA -0.730 61.594 62.300 0.040 0.000 0.893 128 V CB 1.885 33.755 31.823 0.077 0.000 0.982 128 V HN 0.376 nan 8.190 nan 0.000 0.452 129 V N 3.621 123.552 119.914 0.028 0.000 2.394 129 V HA 0.625 4.746 4.120 0.001 0.000 0.282 129 V C 0.793 176.830 176.094 -0.095 0.000 1.031 129 V CA -0.210 62.065 62.300 -0.042 0.000 0.881 129 V CB 1.576 33.301 31.823 -0.164 0.000 0.982 129 V HN 0.994 nan 8.190 nan 0.000 0.451 130 G N 4.649 113.394 108.800 -0.091 0.000 2.547 130 G HA2 0.474 4.434 3.960 0.001 0.000 0.327 130 G HA3 0.474 4.434 3.960 0.001 0.000 0.327 130 G C -0.260 174.546 174.900 -0.155 0.000 1.118 130 G CA -0.580 44.347 45.100 -0.289 0.000 1.022 130 G HN 0.630 nan 8.290 nan 0.000 0.464 131 R N 2.522 122.845 120.500 -0.294 0.000 2.207 131 R HA 0.198 4.538 4.340 0.001 0.000 0.334 131 R C -0.399 175.701 176.300 -0.333 0.000 1.013 131 R CA -0.685 55.259 56.100 -0.260 0.000 0.858 131 R CB 0.375 30.516 30.300 -0.266 0.000 1.094 131 R HN 0.722 nan 8.270 nan 0.000 0.457 132 H N 3.237 121.862 119.070 -0.742 0.000 3.107 132 H HA -0.023 4.531 4.556 -0.004 0.000 0.301 132 H C 0.484 175.553 175.328 -0.432 0.000 0.981 132 H CA 0.458 55.943 56.048 -0.938 0.000 1.443 132 H CB 1.110 30.017 29.762 -1.425 0.000 1.479 132 H HN 0.810 nan 8.280 nan 0.000 0.564 133 A N 5.329 128.015 122.820 -0.222 0.000 2.178 133 A HA -0.039 4.282 4.320 0.001 0.000 0.211 133 A C -0.007 177.415 177.584 -0.269 0.000 1.157 133 A CA 0.191 52.081 52.037 -0.244 0.000 0.780 133 A CB 0.098 19.027 19.000 -0.118 0.000 0.828 133 A HN 0.694 nan 8.150 nan 0.000 0.476 134 Y N -0.334 119.627 120.300 -0.565 0.000 2.393 134 Y HA 0.479 5.026 4.550 -0.005 0.000 0.341 134 Y C 0.821 176.473 175.900 -0.413 0.000 0.988 134 Y CA 0.132 57.991 58.100 -0.402 0.000 1.078 134 Y CB 1.089 39.415 38.460 -0.224 0.000 1.203 134 Y HN 0.671 nan 8.280 nan 0.000 0.453 135 G N 4.047 112.358 108.800 -0.815 0.000 2.553 135 G HA2 -0.185 3.775 3.960 0.001 0.000 0.242 135 G HA3 -0.185 3.775 3.960 0.001 0.000 0.242 135 G C -0.302 174.570 174.900 -0.047 0.000 1.277 135 G CA -0.096 44.704 45.100 -0.499 0.000 0.910 135 G HN 0.951 nan 8.290 nan 0.000 0.576 136 D N -1.932 118.538 120.400 0.116 0.000 3.245 136 D HA -0.234 4.407 4.640 0.001 0.000 0.196 136 D C 1.262 177.721 176.300 0.265 0.000 1.370 136 D CA 2.606 56.779 54.000 0.288 0.000 1.087 136 D CB -1.337 39.680 40.800 0.361 0.000 0.612 136 D HN 1.505 nan 8.370 nan 0.000 0.704 137 F N -0.809 119.148 119.950 0.011 0.000 2.802 137 F HA 0.089 4.613 4.527 -0.005 0.000 0.300 137 F C 2.006 177.676 175.800 -0.217 0.000 1.168 137 F CA 0.009 57.924 58.000 -0.142 0.000 1.433 137 F CB -0.355 38.484 39.000 -0.269 0.000 1.115 137 F HN 0.216 nan 8.300 nan 0.000 0.582 138 Y N 1.065 121.135 120.300 -0.383 0.000 2.497 138 Y HA -0.024 4.537 4.550 0.018 0.000 0.292 138 Y C 1.001 176.734 175.900 -0.279 0.000 1.137 138 Y CA 0.817 58.654 58.100 -0.440 0.000 1.285 138 Y CB -0.246 38.039 38.460 -0.290 0.000 0.991 138 Y HN -0.013 nan 8.280 nan 0.000 0.556 139 K N 1.752 122.111 120.400 -0.069 0.000 2.606 139 K HA 0.201 4.521 4.320 0.001 0.000 0.196 139 K C -1.306 175.288 176.600 -0.009 0.000 1.048 139 K CA -0.490 55.771 56.287 -0.043 0.000 1.017 139 K CB -0.551 31.945 32.500 -0.006 0.000 1.413 139 K HN 0.241 nan 8.250 nan 0.000 0.568 140 N N 0.471 119.130 118.700 -0.067 0.000 2.472 140 N HA 0.664 5.404 4.740 0.001 0.000 0.289 140 N C -1.092 174.401 175.510 -0.028 0.000 1.156 140 N CA -0.942 52.090 53.050 -0.030 0.000 0.940 140 N CB 1.859 40.314 38.487 -0.054 0.000 1.200 140 N HN 0.201 nan 8.380 nan 0.000 0.511 141 A N 0.303 123.117 122.820 -0.010 0.000 2.342 141 A HA 0.636 4.957 4.320 0.001 0.000 0.323 141 A C -0.880 176.700 177.584 -0.006 0.000 1.125 141 A CA -0.666 51.364 52.037 -0.012 0.000 0.785 141 A CB 0.649 19.645 19.000 -0.007 0.000 1.221 141 A HN 0.795 nan 8.150 nan 0.000 0.463 142 E N 1.117 121.314 120.200 -0.005 0.000 2.314 142 E HA 0.601 4.951 4.350 0.001 0.000 0.272 142 E C -1.602 175.011 176.600 0.023 0.000 0.884 142 E CA -0.403 55.999 56.400 0.004 0.000 0.753 142 E CB 2.571 32.267 29.700 -0.008 0.000 1.213 142 E HN 0.583 nan 8.360 nan 0.000 0.432 143 I N 2.239 122.835 120.570 0.043 0.000 2.533 143 I HA 0.265 4.435 4.170 0.001 0.000 0.290 143 I C -1.150 175.061 176.117 0.157 0.000 1.056 143 I CA -0.920 60.425 61.300 0.076 0.000 1.057 143 I CB 1.588 39.616 38.000 0.047 0.000 1.240 143 I HN 0.458 nan 8.210 nan 0.000 0.423 144 F N 6.803 126.740 119.950 -0.022 0.000 2.377 144 F HA 0.546 5.074 4.527 0.002 0.000 0.360 144 F C 0.402 176.191 175.800 -0.019 0.000 1.147 144 F CA -1.668 56.320 58.000 -0.021 0.000 1.170 144 F CB 0.557 39.544 39.000 -0.022 0.000 1.339 144 F HN 0.471 nan 8.300 nan 0.000 0.552 145 A N 5.978 128.872 122.820 0.123 0.000 2.915 145 A HA 0.215 4.535 4.320 0.001 0.000 0.292 145 A C 1.203 178.675 177.584 -0.188 0.000 1.632 145 A CA -0.213 51.794 52.037 -0.049 0.000 1.337 145 A CB -0.698 18.312 19.000 0.018 0.000 1.111 145 A HN 0.834 nan 8.150 nan 0.000 0.569 146 E N 1.492 121.418 120.200 -0.457 0.000 2.338 146 E HA -0.106 4.245 4.350 0.001 0.000 0.197 146 E C 1.395 177.858 176.600 -0.228 0.000 1.007 146 E CA 0.991 57.069 56.400 -0.537 0.000 0.849 146 E CB 0.158 29.462 29.700 -0.660 0.000 0.774 146 E HN 0.774 nan 8.360 nan 0.000 0.506 147 A N 0.517 123.246 122.820 -0.152 0.000 2.470 147 A HA 0.463 4.784 4.320 0.001 0.000 0.251 147 A C 0.995 178.549 177.584 -0.050 0.000 1.245 147 A CA 0.460 52.446 52.037 -0.086 0.000 0.932 147 A CB 0.201 19.155 19.000 -0.077 0.000 1.037 147 A HN 0.239 nan 8.150 nan 0.000 0.522 148 G N -0.692 108.084 108.800 -0.040 0.000 2.569 148 G HA2 0.346 4.306 3.960 0.001 0.000 0.259 148 G HA3 0.346 4.306 3.960 0.001 0.000 0.259 148 G C 0.958 175.848 174.900 -0.016 0.000 1.263 148 G CA 0.245 45.337 45.100 -0.014 0.000 0.928 148 G HN 2.541 nan 8.290 nan 0.000 0.572 149 G N -1.586 107.209 108.800 -0.009 0.000 2.331 149 G HA2 0.466 4.426 3.960 0.001 0.000 0.402 149 G HA3 0.466 4.426 3.960 0.001 0.000 0.402 149 G C -0.364 174.534 174.900 -0.003 0.000 1.275 149 G CA 0.493 45.588 45.100 -0.008 0.000 1.003 149 G HN 1.429 nan 8.290 nan 0.000 0.500 150 K N 0.292 120.691 120.400 -0.002 0.000 2.312 150 K HA 0.581 4.901 4.320 0.001 0.000 0.287 150 K C -0.175 176.426 176.600 0.002 0.000 1.062 150 K CA -0.389 55.898 56.287 0.000 0.000 0.934 150 K CB 0.057 32.558 32.500 0.000 0.000 1.027 150 K HN 0.439 nan 8.250 nan 0.000 0.478 151 L N 4.464 125.690 121.223 0.004 0.000 2.305 151 L HA 0.468 4.809 4.340 0.001 0.000 0.284 151 L C -0.440 176.435 176.870 0.007 0.000 1.013 151 L CA -0.626 54.218 54.840 0.006 0.000 0.819 151 L CB 1.531 43.595 42.059 0.008 0.000 1.227 151 L HN 0.666 nan 8.230 nan 0.000 0.417 152 E N 3.428 123.633 120.200 0.009 0.000 2.393 152 E HA 0.600 4.951 4.350 0.001 0.000 0.273 152 E C -1.072 175.537 176.600 0.015 0.000 0.918 152 E CA -0.943 55.464 56.400 0.012 0.000 0.773 152 E CB 3.352 33.059 29.700 0.012 0.000 1.275 152 E HN 0.549 nan 8.360 nan 0.000 0.451 153 I N -1.565 119.018 120.570 0.021 0.000 2.498 153 I HA 0.684 4.855 4.170 0.001 0.000 0.301 153 I C -0.730 175.405 176.117 0.029 0.000 0.984 153 I CA -0.975 60.342 61.300 0.028 0.000 1.204 153 I CB 1.330 39.354 38.000 0.040 0.000 1.362 153 I HN 0.099 nan 8.210 nan 0.000 0.471 154 V N 5.543 125.474 119.914 0.029 0.000 2.686 154 V HA 0.444 4.565 4.120 0.001 0.000 0.306 154 V C -0.329 175.783 176.094 0.030 0.000 1.065 154 V CA -0.615 61.700 62.300 0.026 0.000 0.894 154 V CB 1.948 33.782 31.823 0.018 0.000 1.004 154 V HN 0.618 nan 8.190 nan 0.000 0.424 155 V N 3.193 123.126 119.914 0.032 0.000 2.444 155 V HA 0.543 4.664 4.120 0.001 0.000 0.294 155 V C -0.010 176.099 176.094 0.025 0.000 1.022 155 V CA -0.290 62.030 62.300 0.033 0.000 0.850 155 V CB 2.147 33.997 31.823 0.044 0.000 0.992 155 V HN 0.958 nan 8.190 nan 0.000 0.426 156 T N 3.740 118.306 114.554 0.020 0.000 2.809 156 T HA 0.379 4.729 4.350 0.001 0.000 0.296 156 T C -0.321 174.389 174.700 0.016 0.000 1.015 156 T CA -0.651 61.458 62.100 0.016 0.000 0.954 156 T CB 0.889 69.764 68.868 0.011 0.000 0.950 156 T HN 0.880 nan 8.240 nan 0.000 0.450 157 D N 2.003 122.413 120.400 0.017 0.000 2.411 157 D HA 0.181 4.821 4.640 0.001 0.000 0.251 157 D C 1.182 177.490 176.300 0.013 0.000 1.201 157 D CA -0.791 53.219 54.000 0.017 0.000 0.996 157 D CB 0.886 41.697 40.800 0.018 0.000 1.101 157 D HN 0.334 nan 8.370 nan 0.000 0.504 158 K N -0.178 120.230 120.400 0.013 0.000 2.103 158 K HA -0.138 4.183 4.320 0.001 0.000 0.207 158 K C 0.810 177.415 176.600 0.009 0.000 1.048 158 K CA 1.354 57.647 56.287 0.010 0.000 0.930 158 K CB -0.570 31.936 32.500 0.010 0.000 0.716 158 K HN 0.470 nan 8.250 nan 0.000 0.444 159 N N 0.291 118.997 118.700 0.009 0.000 2.378 159 N HA 0.098 4.839 4.740 0.001 0.000 0.243 159 N C 0.760 176.275 175.510 0.008 0.000 1.137 159 N CA 0.619 53.673 53.050 0.008 0.000 0.862 159 N CB 1.298 39.790 38.487 0.008 0.000 1.116 159 N HN 0.442 nan 8.380 nan 0.000 0.499 160 G N 1.085 109.890 108.800 0.008 0.000 2.358 160 G HA2 -0.283 3.677 3.960 0.001 0.000 0.224 160 G HA3 -0.283 3.677 3.960 0.001 0.000 0.224 160 G C 0.086 174.992 174.900 0.010 0.000 1.073 160 G CA -0.295 44.810 45.100 0.008 0.000 0.635 160 G HN 0.344 nan 8.290 nan 0.000 0.509 161 K N 1.644 122.051 120.400 0.011 0.000 2.258 161 K HA 0.410 4.730 4.320 0.001 0.000 0.284 161 K C -0.340 176.268 176.600 0.014 0.000 1.051 161 K CA -0.268 56.026 56.287 0.012 0.000 0.923 161 K CB 1.033 33.541 32.500 0.013 0.000 1.046 161 K HN 0.390 nan 8.250 nan 0.000 0.474 162 E N 1.799 122.008 120.200 0.014 0.000 2.197 162 E HA 0.161 4.511 4.350 0.001 0.000 0.281 162 E C -1.084 175.527 176.600 0.018 0.000 0.995 162 E CA -0.314 56.096 56.400 0.015 0.000 0.808 162 E CB 1.297 31.005 29.700 0.013 0.000 1.093 162 E HN 0.378 nan 8.360 nan 0.000 0.394 163 T N 4.732 119.300 114.554 0.022 0.000 2.812 163 T HA 0.467 4.817 4.350 0.001 0.000 0.282 163 T C -0.518 174.198 174.700 0.027 0.000 0.990 163 T CA -0.718 61.397 62.100 0.025 0.000 0.960 163 T CB 0.938 69.825 68.868 0.031 0.000 0.948 163 T HN 0.359 nan 8.240 nan 0.000 0.438 164 R N 2.260 122.775 120.500 0.024 0.000 2.621 164 R HA 0.621 4.961 4.340 0.001 0.000 0.292 164 R C -0.831 175.484 176.300 0.025 0.000 0.969 164 R CA -1.101 55.013 56.100 0.023 0.000 0.887 164 R CB 1.790 32.100 30.300 0.018 0.000 1.180 164 R HN 0.407 nan 8.270 nan 0.000 0.450 165 Q N 1.100 120.916 119.800 0.027 0.000 2.331 165 Q HA 0.314 4.654 4.340 0.001 0.000 0.272 165 Q C -0.972 175.040 176.000 0.020 0.000 1.062 165 Q CA -0.539 55.279 55.803 0.026 0.000 0.806 165 Q CB 2.956 31.715 28.738 0.034 0.000 1.312 165 Q HN 0.529 nan 8.270 nan 0.000 0.431 166 T N 3.036 117.600 114.554 0.017 0.000 2.743 166 T HA 0.348 4.699 4.350 0.001 0.000 0.293 166 T C 1.718 176.424 174.700 0.010 0.000 0.945 166 T CA -0.148 61.959 62.100 0.012 0.000 1.030 166 T CB 0.397 69.271 68.868 0.010 0.000 0.912 166 T HN 0.423 nan 8.240 nan 0.000 0.483 167 I N 2.036 122.610 120.570 0.007 0.000 2.162 167 I HA 0.089 4.260 4.170 0.001 0.000 0.238 167 I C 0.752 176.870 176.117 0.001 0.000 1.076 167 I CA 1.010 62.311 61.300 0.002 0.000 1.353 167 I CB 0.043 38.042 38.000 -0.002 0.000 1.063 167 I HN 0.464 nan 8.210 nan 0.000 0.408 168 M N -0.833 118.768 119.600 0.002 0.000 2.660 168 M HA 0.264 4.745 4.480 0.001 0.000 0.281 168 M C -1.680 174.622 176.300 0.003 0.000 1.131 168 M CA -0.413 54.888 55.300 0.002 0.000 0.858 168 M CB 1.714 34.314 32.600 -0.000 0.000 1.732 168 M HN -0.002 nan 8.290 nan 0.000 0.516 169 E N 2.190 122.391 120.200 0.002 0.000 2.165 169 E HA 0.747 5.097 4.350 0.001 0.000 0.266 169 E C -1.684 174.917 176.600 0.002 0.000 0.889 169 E CA -0.784 55.617 56.400 0.002 0.000 0.756 169 E CB 1.429 31.130 29.700 0.001 0.000 1.131 169 E HN 0.662 nan 8.360 nan 0.000 0.411 170 V N 1.005 120.921 119.914 0.002 0.000 3.007 170 V HA 0.534 4.655 4.120 0.001 0.000 0.311 170 V C -0.632 175.463 176.094 0.001 0.000 1.120 170 V CA -0.847 61.455 62.300 0.003 0.000 0.980 170 V CB 2.060 33.888 31.823 0.008 0.000 1.033 170 V HN 0.677 nan 8.190 nan 0.000 0.429 171 D N 2.013 122.413 120.400 0.000 0.000 3.008 171 D HA 0.345 4.986 4.640 0.001 0.000 0.312 171 D C -0.115 176.184 176.300 -0.001 0.000 1.361 171 D CA 0.206 54.204 54.000 -0.003 0.000 0.858 171 D CB 0.263 41.061 40.800 -0.004 0.000 1.098 171 D HN 0.992 nan 8.370 nan 0.000 0.482 172 E N -1.379 118.823 120.200 0.003 0.000 2.401 172 E HA 0.474 4.824 4.350 0.001 0.000 0.280 172 E C -3.080 173.532 176.600 0.021 0.000 1.039 172 E CA -2.112 54.294 56.400 0.010 0.000 0.814 172 E CB 1.076 30.785 29.700 0.015 0.000 1.275 172 E HN -0.219 nan 8.360 nan 0.000 0.448 173 P HA 0.216 nan 4.420 nan 0.000 0.264 173 P C -1.168 176.217 177.300 0.141 0.000 1.193 173 P CA 0.336 63.484 63.100 0.079 0.000 0.763 173 P CB 0.819 32.593 31.700 0.123 0.000 0.810 174 A N 3.526 126.452 122.820 0.176 0.000 2.566 174 A HA 0.844 5.164 4.320 0.001 0.000 0.292 174 A C -0.777 176.941 177.584 0.224 0.000 1.112 174 A CA -0.776 51.348 52.037 0.146 0.000 0.707 174 A CB 1.164 20.207 19.000 0.072 0.000 1.302 174 A HN 0.544 nan 8.150 nan 0.000 0.409 175 I N -1.486 119.153 120.570 0.115 0.000 2.646 175 I HA 0.876 5.046 4.170 0.001 0.000 0.299 175 I C -1.128 175.011 176.117 0.038 0.000 1.036 175 I CA -1.172 60.178 61.300 0.084 0.000 1.074 175 I CB 2.035 40.014 38.000 -0.036 0.000 1.258 175 I HN 0.254 nan 8.210 nan 0.000 0.430 176 V N 4.101 124.037 119.914 0.035 0.000 2.638 176 V HA 0.497 4.617 4.120 0.001 0.000 0.306 176 V C -0.623 175.472 176.094 0.001 0.000 1.052 176 V CA -0.415 61.893 62.300 0.014 0.000 0.885 176 V CB 1.670 33.507 31.823 0.023 0.000 0.999 176 V HN 0.893 nan 8.190 nan 0.000 0.424 177 Q N 1.894 121.684 119.800 -0.016 0.000 2.347 177 Q HA 0.738 5.078 4.340 0.001 0.000 0.271 177 Q C -0.550 175.439 176.000 -0.019 0.000 1.064 177 Q CA -0.529 55.264 55.803 -0.018 0.000 0.800 177 Q CB 2.420 31.138 28.738 -0.033 0.000 1.304 177 Q HN 0.979 nan 8.270 nan 0.000 0.438 178 G N 3.368 112.166 108.800 -0.003 0.000 2.495 178 G HA2 0.678 4.638 3.960 0.001 0.000 0.318 178 G HA3 0.678 4.638 3.960 0.001 0.000 0.318 178 G C -0.803 174.119 174.900 0.037 0.000 1.257 178 G CA -0.651 44.454 45.100 0.009 0.000 0.962 178 G HN 0.735 nan 8.290 nan 0.000 0.483 179 I N -0.612 119.991 120.570 0.055 0.000 3.239 179 I HA 0.800 4.970 4.170 0.001 0.000 0.314 179 I C -0.870 175.435 176.117 0.314 0.000 1.126 179 I CA -1.269 60.120 61.300 0.148 0.000 0.973 179 I CB 2.897 40.946 38.000 0.083 0.000 1.252 179 I HN 0.696 nan 8.210 nan 0.000 0.463 180 H N 1.118 120.342 119.070 0.257 0.000 3.008 180 H HA 0.614 5.171 4.556 0.001 0.000 0.354 180 H C -2.120 173.430 175.328 0.371 0.000 1.252 180 H CA -0.773 55.485 56.048 0.349 0.000 1.117 180 H CB 2.071 31.955 29.762 0.204 0.000 1.857 180 H HN 0.820 nan 8.280 nan 0.000 0.547 181 N N -0.462 118.179 118.700 -0.099 0.000 2.853 181 N HA 0.269 5.009 4.740 0.001 0.000 0.258 181 N C -1.237 174.215 175.510 -0.097 0.000 1.444 181 N CA 0.046 52.941 53.050 -0.258 0.000 0.837 181 N CB 2.884 41.360 38.487 -0.020 0.000 1.489 181 N HN 0.888 nan 8.380 nan 0.000 0.529 182 T N -2.045 112.497 114.554 -0.021 0.000 2.856 182 T HA 0.402 4.753 4.350 0.001 0.000 0.283 182 T C 1.410 176.049 174.700 -0.101 0.000 1.008 182 T CA -0.618 61.479 62.100 -0.005 0.000 0.997 182 T CB 1.219 70.114 68.868 0.046 0.000 0.992 182 T HN 0.081 nan 8.240 nan 0.000 0.454 183 V N 2.406 122.252 119.914 -0.113 0.000 2.332 183 V HA -0.139 3.981 4.120 0.001 0.000 0.248 183 V C 3.058 179.037 176.094 -0.192 0.000 1.055 183 V CA 2.498 64.701 62.300 -0.161 0.000 1.038 183 V CB -1.472 30.280 31.823 -0.118 0.000 0.651 183 V HN 1.085 nan 8.190 nan 0.000 0.450 184 A N -0.800 121.920 122.820 -0.167 0.000 1.877 184 A HA -0.251 4.070 4.320 0.001 0.000 0.216 184 A C 2.567 179.942 177.584 -0.349 0.000 1.186 184 A CA 2.339 54.212 52.037 -0.273 0.000 0.620 184 A CB -0.876 18.042 19.000 -0.135 0.000 0.822 184 A HN 0.479 nan 8.150 nan 0.000 0.443 185 S N -0.477 115.152 115.700 -0.117 0.000 2.368 185 S HA -0.123 4.347 4.470 0.001 0.000 0.225 185 S C 1.903 176.493 174.600 -0.017 0.000 1.030 185 S CA 1.425 59.650 58.200 0.041 0.000 0.999 185 S CB -0.576 62.655 63.200 0.051 0.000 0.844 185 S HN 0.471 nan 8.310 nan 0.000 0.459 186 I N 1.254 121.748 120.570 -0.127 0.000 2.163 186 I HA -0.121 4.049 4.170 0.001 0.000 0.243 186 I C 2.717 178.675 176.117 -0.264 0.000 1.085 186 I CA 1.237 62.399 61.300 -0.231 0.000 1.347 186 I CB -0.916 36.838 38.000 -0.411 0.000 1.044 186 I HN 0.435 nan 8.210 nan 0.000 0.408 187 G N 0.064 108.668 108.800 -0.326 0.000 2.440 187 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 187 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 187 G C 1.502 176.180 174.900 -0.370 0.000 1.154 187 G CA 0.726 45.595 45.100 -0.385 0.000 0.767 187 G HN 0.370 nan 8.290 nan 0.000 0.552 188 H N -0.597 118.344 119.070 -0.215 0.000 2.387 188 H HA -0.051 4.505 4.556 0.001 0.000 0.299 188 H C 2.173 177.383 175.328 -0.197 0.000 1.090 188 H CA 1.101 57.028 56.048 -0.202 0.000 1.332 188 H CB -0.517 29.131 29.762 -0.191 0.000 1.386 188 H HN 0.402 nan 8.280 nan 0.000 0.516 189 F N 1.626 121.411 119.950 -0.275 0.000 2.102 189 F HA -0.084 4.443 4.527 0.000 0.000 0.298 189 F C 2.489 177.949 175.800 -0.568 0.000 1.105 189 F CA 1.191 58.962 58.000 -0.382 0.000 1.239 189 F CB -0.741 37.881 39.000 -0.630 0.000 0.991 189 F HN 0.085 nan 8.300 nan 0.000 0.474 190 A N 1.012 123.072 122.820 -1.266 0.000 1.877 190 A HA -0.187 4.134 4.320 0.001 0.000 0.216 190 A C 2.418 179.159 177.584 -1.406 0.000 1.186 190 A CA 1.813 52.566 52.037 -2.140 0.000 0.620 190 A CB -0.798 16.890 19.000 -2.186 0.000 0.822 190 A HN 0.475 nan 8.150 nan 0.000 0.443 191 R N -0.630 119.475 120.500 -0.659 0.000 2.081 191 R HA -0.085 4.255 4.340 0.001 0.000 0.235 191 R C 2.503 178.675 176.300 -0.212 0.000 1.131 191 R CA 1.188 57.116 56.100 -0.287 0.000 0.960 191 R CB -0.497 29.795 30.300 -0.014 0.000 0.856 191 R HN 0.523 nan 8.270 nan 0.000 0.436 192 A N 0.701 123.434 122.820 -0.145 0.000 1.908 192 A HA -0.198 4.122 4.320 0.001 0.000 0.218 192 A C 2.414 180.103 177.584 0.176 0.000 1.181 192 A CA 1.572 53.660 52.037 0.085 0.000 0.627 192 A CB -0.818 18.293 19.000 0.185 0.000 0.818 192 A HN 0.458 nan 8.150 nan 0.000 0.445 193 C N -1.618 117.626 119.300 -0.094 0.000 2.446 193 C HA -0.026 4.435 4.460 0.001 0.000 0.277 193 C C 2.418 177.445 174.990 0.062 0.000 1.275 193 C CA 0.633 59.650 59.018 -0.002 0.000 1.727 193 C CB -1.660 25.904 27.740 -0.293 0.000 2.010 193 C HN 0.613 nan 8.230 nan 0.000 0.486 194 F N 1.419 121.266 119.950 -0.171 0.000 2.186 194 F HA -0.061 4.469 4.527 0.006 0.000 0.299 194 F C 2.476 178.263 175.800 -0.020 0.000 1.090 194 F CA 0.973 58.858 58.000 -0.192 0.000 1.307 194 F CB -1.153 37.211 39.000 -1.060 0.000 1.019 194 F HN 0.253 nan 8.300 nan 0.000 0.489 195 E N -0.679 119.587 120.200 0.111 0.000 2.077 195 E HA -0.254 4.097 4.350 0.001 0.000 0.193 195 E C 2.198 178.875 176.600 0.128 0.000 0.989 195 E CA 1.261 57.768 56.400 0.178 0.000 0.800 195 E CB -0.998 28.798 29.700 0.161 0.000 0.746 195 E HN 0.487 nan 8.360 nan 0.000 0.452 196 Y N 1.941 122.236 120.300 -0.010 0.000 2.128 196 Y HA -0.239 4.316 4.550 0.008 0.000 0.284 196 Y C 2.630 178.505 175.900 -0.041 0.000 1.154 196 Y CA 1.906 59.919 58.100 -0.145 0.000 1.149 196 Y CB -0.252 37.974 38.460 -0.389 0.000 0.976 196 Y HN -0.077 nan 8.280 nan 0.000 0.505 197 S N 0.405 116.274 115.700 0.281 0.000 2.359 197 S HA -0.220 4.251 4.470 0.001 0.000 0.224 197 S C 2.062 176.626 174.600 -0.060 0.000 1.035 197 S CA 1.659 59.964 58.200 0.175 0.000 1.018 197 S CB -0.646 62.756 63.200 0.337 0.000 0.876 197 S HN 0.446 nan 8.310 nan 0.000 0.448 198 L N 0.985 122.182 121.223 -0.043 0.000 2.017 198 L HA -0.183 4.157 4.340 0.001 0.000 0.208 198 L C 2.420 179.232 176.870 -0.097 0.000 1.073 198 L CA 1.692 56.474 54.840 -0.097 0.000 0.745 198 L CB -0.534 41.560 42.059 0.058 0.000 0.894 198 L HN 0.296 nan 8.230 nan 0.000 0.432 199 D N -0.978 119.356 120.400 -0.111 0.000 2.144 199 D HA -0.202 4.438 4.640 0.001 0.000 0.199 199 D C 2.081 178.257 176.300 -0.206 0.000 0.984 199 D CA 1.103 55.009 54.000 -0.157 0.000 0.834 199 D CB 0.195 40.867 40.800 -0.213 0.000 0.955 199 D HN 0.155 nan 8.370 nan 0.000 0.465 200 Q N -0.173 119.463 119.800 -0.273 0.000 2.392 200 Q HA 0.087 4.428 4.340 0.001 0.000 0.203 200 Q C 0.008 175.930 176.000 -0.129 0.000 0.917 200 Q CA 0.210 55.870 55.803 -0.239 0.000 0.939 200 Q CB 0.452 28.980 28.738 -0.349 0.000 1.063 200 Q HN 0.250 nan 8.270 nan 0.000 0.516 201 K N 0.878 121.207 120.400 -0.119 0.000 3.244 201 K HA -0.178 4.143 4.320 0.001 0.000 0.270 201 K C -0.166 176.396 176.600 -0.064 0.000 1.016 201 K CA 0.563 56.792 56.287 -0.098 0.000 0.754 201 K CB -2.180 30.275 32.500 -0.074 0.000 1.326 201 K HN 0.445 nan 8.250 nan 0.000 0.465 202 I N -3.929 116.614 120.570 -0.046 0.000 2.828 202 I HA 0.548 4.719 4.170 0.001 0.000 0.302 202 I C -0.264 175.893 176.117 0.066 0.000 1.101 202 I CA -1.341 59.968 61.300 0.015 0.000 1.031 202 I CB 2.029 40.056 38.000 0.046 0.000 1.231 202 I HN -0.210 nan 8.210 nan 0.000 0.427 203 D N 2.339 122.815 120.400 0.127 0.000 2.368 203 D HA 0.167 4.808 4.640 0.001 0.000 0.240 203 D C -0.698 175.845 176.300 0.405 0.000 1.169 203 D CA 0.008 54.183 54.000 0.293 0.000 0.906 203 D CB 1.484 42.490 40.800 0.343 0.000 1.187 203 D HN 0.632 nan 8.370 nan 0.000 0.435 204 C N 3.022 122.727 119.300 0.675 0.000 2.345 204 C HA 0.535 4.996 4.460 0.001 0.000 0.323 204 C C -1.254 174.313 174.990 0.961 0.000 1.276 204 C CA -0.678 58.793 59.018 0.755 0.000 1.543 204 C CB -0.796 27.461 27.740 0.862 0.000 2.211 204 C HN 0.425 nan 8.230 nan 0.000 0.493 205 W N 5.272 126.861 121.300 0.482 0.000 2.587 205 W HA 0.607 5.269 4.660 0.005 0.000 0.324 205 W C -0.466 176.333 176.519 0.466 0.000 1.040 205 W CA -1.032 56.542 57.345 0.382 0.000 1.222 205 W CB 0.957 30.572 29.460 0.259 0.000 1.381 205 W HN 0.682 nan 8.180 nan 0.000 0.483 206 F N 1.974 122.109 119.950 0.308 0.000 2.576 206 F HA 0.837 5.363 4.527 -0.002 0.000 0.313 206 F C -0.670 175.009 175.800 -0.202 0.000 1.078 206 F CA -0.886 57.203 58.000 0.149 0.000 0.921 206 F CB 1.475 40.505 39.000 0.049 0.000 1.232 206 F HN 0.407 nan 8.300 nan 0.000 0.459 207 A N 2.804 125.096 122.820 -0.880 0.000 2.574 207 A HA 0.751 5.071 4.320 0.001 0.000 0.297 207 A C -0.861 176.199 177.584 -0.874 0.000 1.062 207 A CA -0.038 51.413 52.037 -0.978 0.000 0.686 207 A CB 1.711 20.409 19.000 -0.503 0.000 1.285 207 A HN 0.960 nan 8.150 nan 0.000 0.403 208 T N -1.542 112.649 114.554 -0.605 0.000 2.618 208 T HA 0.682 5.033 4.350 0.001 0.000 0.286 208 T C -0.528 174.077 174.700 -0.158 0.000 1.027 208 T CA -0.479 61.439 62.100 -0.303 0.000 1.063 208 T CB 1.377 70.139 68.868 -0.177 0.000 1.440 208 T HN 0.578 nan 8.240 nan 0.000 0.505 209 K N 0.971 121.333 120.400 -0.063 0.000 3.082 209 K HA 0.315 4.636 4.320 0.001 0.000 0.203 209 K C 0.440 177.055 176.600 0.025 0.000 1.177 209 K CA -0.121 56.149 56.287 -0.028 0.000 1.041 209 K CB -0.522 31.962 32.500 -0.028 0.000 1.312 209 K HN 0.704 nan 8.250 nan 0.000 0.526 210 D N -1.640 118.797 120.400 0.061 0.000 2.310 210 D HA -0.183 4.458 4.640 0.001 0.000 0.212 210 D C 1.227 177.566 176.300 0.066 0.000 0.965 210 D CA 1.399 55.456 54.000 0.094 0.000 0.879 210 D CB 0.151 41.027 40.800 0.127 0.000 0.921 210 D HN 0.372 nan 8.370 nan 0.000 0.510 211 T N -1.846 112.734 114.554 0.043 0.000 2.995 211 T HA -0.038 4.313 4.350 0.001 0.000 0.269 211 T C 1.719 176.434 174.700 0.024 0.000 1.091 211 T CA 0.473 62.590 62.100 0.028 0.000 1.128 211 T CB -0.115 68.760 68.868 0.013 0.000 0.891 211 T HN 0.136 nan 8.240 nan 0.000 0.492 212 I N 0.445 121.029 120.570 0.023 0.000 3.039 212 I HA 0.227 4.398 4.170 0.001 0.000 0.270 212 I C 1.339 177.475 176.117 0.033 0.000 1.150 212 I CA 0.336 61.647 61.300 0.018 0.000 1.448 212 I CB -0.548 37.453 38.000 0.002 0.000 1.197 212 I HN 0.260 nan 8.210 nan 0.000 0.450 213 S N 2.302 118.034 115.700 0.053 0.000 2.592 213 S HA 0.215 4.685 4.470 0.001 0.000 0.305 213 S C 0.983 175.657 174.600 0.123 0.000 1.118 213 S CA -0.453 57.803 58.200 0.093 0.000 1.075 213 S CB -0.006 63.266 63.200 0.119 0.000 1.107 213 S HN 0.147 nan 8.310 nan 0.000 0.503 214 K N 2.541 123.002 120.400 0.101 0.000 2.426 214 K HA 0.110 4.430 4.320 0.001 0.000 0.193 214 K C 1.397 178.060 176.600 0.105 0.000 1.028 214 K CA 0.513 56.854 56.287 0.090 0.000 1.047 214 K CB 0.301 32.838 32.500 0.062 0.000 0.821 214 K HN 0.635 nan 8.250 nan 0.000 0.513 215 Q N -1.483 118.401 119.800 0.140 0.000 2.477 215 Q HA 0.040 4.381 4.340 0.001 0.000 0.252 215 Q C 1.229 177.350 176.000 0.202 0.000 0.869 215 Q CA 0.130 56.020 55.803 0.145 0.000 0.969 215 Q CB 0.126 28.943 28.738 0.131 0.000 1.144 215 Q HN 0.187 nan 8.270 nan 0.000 0.577 216 Y N 2.238 122.621 120.300 0.138 0.000 2.134 216 Y HA -0.152 4.397 4.550 -0.002 0.000 0.283 216 Y C 1.662 177.765 175.900 0.337 0.000 1.108 216 Y CA 1.835 60.060 58.100 0.209 0.000 1.096 216 Y CB 0.083 38.652 38.460 0.181 0.000 1.005 216 Y HN 0.007 nan 8.280 nan 0.000 0.487 217 D N -0.217 120.492 120.400 0.515 0.000 2.144 217 D HA -0.194 4.446 4.640 0.001 0.000 0.199 217 D C 2.025 178.538 176.300 0.354 0.000 0.984 217 D CA 1.392 55.638 54.000 0.410 0.000 0.834 217 D CB -0.436 40.490 40.800 0.210 0.000 0.955 217 D HN 0.341 nan 8.370 nan 0.000 0.465 218 Q N 0.671 120.616 119.800 0.242 0.000 2.135 218 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 218 Q C 1.983 178.077 176.000 0.156 0.000 0.981 218 Q CA 1.547 57.446 55.803 0.159 0.000 0.856 218 Q CB -0.095 28.712 28.738 0.115 0.000 0.902 218 Q HN -0.008 nan 8.270 nan 0.000 0.425 219 R N -0.722 119.872 120.500 0.156 0.000 2.096 219 R HA -0.070 4.270 4.340 0.001 0.000 0.235 219 R C 1.765 178.121 176.300 0.093 0.000 1.127 219 R CA 1.549 57.685 56.100 0.059 0.000 0.968 219 R CB -0.777 29.488 30.300 -0.059 0.000 0.861 219 R HN 0.369 nan 8.270 nan 0.000 0.440 220 F N 0.870 120.908 119.950 0.145 0.000 2.102 220 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 220 F C 2.366 178.372 175.800 0.345 0.000 1.105 220 F CA 1.929 60.113 58.000 0.306 0.000 1.239 220 F CB -0.527 38.751 39.000 0.465 0.000 0.991 220 F HN 0.064 nan 8.300 nan 0.000 0.474 221 K N 0.834 121.472 120.400 0.397 0.000 2.020 221 K HA -0.229 4.092 4.320 0.001 0.000 0.212 221 K C 2.078 178.729 176.600 0.086 0.000 1.050 221 K CA 1.998 58.312 56.287 0.044 0.000 0.929 221 K CB -0.516 31.806 32.500 -0.297 0.000 0.714 221 K HN 0.234 nan 8.250 nan 0.000 0.443 222 I N 0.943 121.565 120.570 0.087 0.000 2.127 222 I HA -0.320 3.850 4.170 0.001 0.000 0.241 222 I C 2.343 178.523 176.117 0.105 0.000 1.075 222 I CA 1.326 62.669 61.300 0.071 0.000 1.334 222 I CB -0.227 37.799 38.000 0.043 0.000 1.040 222 I HN 0.214 nan 8.210 nan 0.000 0.405 223 I N -0.130 120.507 120.570 0.110 0.000 2.163 223 I HA -0.326 3.845 4.170 0.001 0.000 0.243 223 I C 2.435 178.606 176.117 0.090 0.000 1.085 223 I CA 1.613 62.945 61.300 0.054 0.000 1.347 223 I CB -0.432 37.551 38.000 -0.028 0.000 1.044 223 I HN 0.061 nan 8.210 nan 0.000 0.408 224 F N 1.128 121.076 119.950 -0.004 0.000 2.065 224 F HA -0.293 4.231 4.527 -0.005 0.000 0.298 224 F C 2.664 178.565 175.800 0.167 0.000 1.112 224 F CA 2.103 60.120 58.000 0.029 0.000 1.212 224 F CB -0.683 38.349 39.000 0.052 0.000 0.975 224 F HN 0.122 nan 8.300 nan 0.000 0.476 225 E N 0.036 120.445 120.200 0.350 0.000 2.051 225 E HA -0.233 4.118 4.350 0.001 0.000 0.192 225 E C 2.083 178.805 176.600 0.204 0.000 0.991 225 E CA 1.640 58.212 56.400 0.285 0.000 0.799 225 E CB -0.089 29.713 29.700 0.170 0.000 0.748 225 E HN 0.510 nan 8.360 nan 0.000 0.449 226 E N 0.200 120.477 120.200 0.129 0.000 2.072 226 E HA -0.151 4.200 4.350 0.001 0.000 0.191 226 E C 2.250 178.881 176.600 0.052 0.000 0.985 226 E CA 1.014 57.455 56.400 0.068 0.000 0.801 226 E CB -0.051 29.668 29.700 0.031 0.000 0.750 226 E HN 0.363 nan 8.360 nan 0.000 0.452 227 I N 0.534 121.148 120.570 0.073 0.000 2.226 227 I HA -0.251 3.920 4.170 0.001 0.000 0.245 227 I C 2.289 178.470 176.117 0.107 0.000 1.100 227 I CA 0.907 62.264 61.300 0.096 0.000 1.374 227 I CB -0.194 37.862 38.000 0.094 0.000 1.057 227 I HN 0.080 nan 8.210 nan 0.000 0.413 228 F N 1.785 121.665 119.950 -0.117 0.000 2.113 228 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 228 F C 2.512 178.172 175.800 -0.235 0.000 1.103 228 F CA 1.444 59.162 58.000 -0.469 0.000 1.248 228 F CB -0.407 38.192 39.000 -0.668 0.000 0.999 228 F HN -0.013 nan 8.300 nan 0.000 0.475 229 A N -0.146 122.643 122.820 -0.053 0.000 1.908 229 A HA -0.245 4.076 4.320 0.001 0.000 0.218 229 A C 2.119 179.592 177.584 -0.185 0.000 1.181 229 A CA 2.005 53.979 52.037 -0.106 0.000 0.627 229 A CB -0.857 18.157 19.000 0.023 0.000 0.818 229 A HN 0.608 nan 8.150 nan 0.000 0.445 230 Q N -1.199 118.517 119.800 -0.139 0.000 2.137 230 Q HA -0.077 4.264 4.340 0.001 0.000 0.198 230 Q C 1.479 177.347 176.000 -0.221 0.000 0.960 230 Q CA 1.495 57.214 55.803 -0.141 0.000 0.847 230 Q CB 0.050 28.734 28.738 -0.089 0.000 0.915 230 Q HN 0.806 nan 8.270 nan 0.000 0.448 231 E N -1.956 118.066 120.200 -0.297 0.000 2.474 231 E HA 0.058 4.408 4.350 0.001 0.000 0.215 231 E C 0.293 176.372 176.600 -0.869 0.000 0.867 231 E CA 0.236 56.333 56.400 -0.505 0.000 1.135 231 E CB 0.666 30.095 29.700 -0.452 0.000 1.147 231 E HN 0.278 nan 8.360 nan 0.000 0.534 232 Y N 0.297 120.261 120.300 -0.560 0.000 2.448 232 Y HA 0.222 4.775 4.550 0.004 0.000 0.257 232 Y C 1.901 177.243 175.900 -0.931 0.000 1.089 232 Y CA -0.320 57.383 58.100 -0.663 0.000 1.245 232 Y CB 0.623 38.594 38.460 -0.814 0.000 1.282 232 Y HN -0.174 nan 8.280 nan 0.000 0.529 233 K N 1.517 121.263 120.400 -1.089 0.000 2.063 233 K HA -0.226 4.095 4.320 0.001 0.000 0.208 233 K C 1.220 177.674 176.600 -0.243 0.000 1.048 233 K CA 2.308 58.062 56.287 -0.888 0.000 0.928 233 K CB 0.034 32.222 32.500 -0.521 0.000 0.713 233 K HN 0.411 nan 8.250 nan 0.000 0.442 234 E N 0.242 120.330 120.200 -0.186 0.000 2.072 234 E HA -0.137 4.213 4.350 0.001 0.000 0.190 234 E C 2.042 178.654 176.600 0.019 0.000 0.982 234 E CA 1.044 57.409 56.400 -0.058 0.000 0.803 234 E CB 0.091 29.742 29.700 -0.081 0.000 0.755 234 E HN 0.286 nan 8.360 nan 0.000 0.453 235 K N 0.291 120.709 120.400 0.030 0.000 2.032 235 K HA -0.144 4.177 4.320 0.001 0.000 0.209 235 K C 1.920 178.659 176.600 0.232 0.000 1.048 235 K CA 1.255 57.616 56.287 0.124 0.000 0.927 235 K CB -0.210 32.389 32.500 0.165 0.000 0.712 235 K HN 0.008 nan 8.250 nan 0.000 0.441 236 F N 1.127 121.116 119.950 0.065 0.000 2.069 236 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 236 F C 2.528 178.403 175.800 0.126 0.000 1.113 236 F CA 1.399 59.495 58.000 0.159 0.000 1.214 236 F CB -0.962 38.233 39.000 0.325 0.000 0.978 236 F HN 0.049 nan 8.300 nan 0.000 0.474 237 A N -0.108 122.882 122.820 0.283 0.000 1.883 237 A HA -0.147 4.174 4.320 0.001 0.000 0.217 237 A C 2.435 180.081 177.584 0.102 0.000 1.186 237 A CA 2.179 54.317 52.037 0.169 0.000 0.624 237 A CB -1.444 17.629 19.000 0.121 0.000 0.822 237 A HN 0.340 nan 8.150 nan 0.000 0.444 238 A N -0.538 122.329 122.820 0.079 0.000 1.940 238 A HA 0.171 4.492 4.320 0.001 0.000 0.219 238 A C 2.310 179.912 177.584 0.029 0.000 1.176 238 A CA 2.047 54.110 52.037 0.044 0.000 0.631 238 A CB -0.749 18.270 19.000 0.031 0.000 0.814 238 A HN 1.164 nan 8.150 nan 0.000 0.446 239 A N -1.923 120.911 122.820 0.022 0.000 2.218 239 A HA 0.428 4.749 4.320 0.001 0.000 0.209 239 A C 1.677 179.251 177.584 -0.016 0.000 1.168 239 A CA 1.112 53.136 52.037 -0.021 0.000 0.804 239 A CB -0.836 18.115 19.000 -0.082 0.000 0.834 239 A HN 1.922 nan 8.150 nan 0.000 0.482 240 G N -0.026 108.789 108.800 0.025 0.000 2.225 240 G HA2 -0.211 3.749 3.960 0.001 0.000 0.264 240 G HA3 -0.211 3.749 3.960 0.001 0.000 0.264 240 G C 0.061 174.988 174.900 0.046 0.000 1.060 240 G CA 0.548 45.673 45.100 0.041 0.000 0.833 240 G HN 1.428 nan 8.290 nan 0.000 0.498 241 I N -3.797 116.804 120.570 0.053 0.000 3.042 241 I HA 0.981 5.151 4.170 0.001 0.000 0.310 241 I C -0.506 175.810 176.117 0.332 0.000 1.117 241 I CA -1.530 59.812 61.300 0.069 0.000 1.003 241 I CB 2.372 40.272 38.000 -0.167 0.000 1.228 241 I HN 0.179 nan 8.210 nan 0.000 0.443 242 E N 2.016 122.483 120.200 0.444 0.000 2.343 242 E HA 0.370 4.720 4.350 0.001 0.000 0.270 242 E C -2.151 174.855 176.600 0.677 0.000 0.895 242 E CA -0.719 56.011 56.400 0.551 0.000 0.767 242 E CB 2.516 32.404 29.700 0.313 0.000 1.248 242 E HN 0.640 nan 8.360 nan 0.000 0.440 243 Y N 4.345 124.767 120.300 0.203 0.000 2.328 243 Y HA 0.514 5.063 4.550 -0.001 0.000 0.337 243 Y C -1.994 173.970 175.900 0.106 0.000 1.008 243 Y CA -1.427 56.659 58.100 -0.024 0.000 1.129 243 Y CB 0.900 38.728 38.460 -1.053 0.000 1.185 243 Y HN 0.487 nan 8.280 nan 0.000 0.476 244 F N 8.800 128.482 119.950 -0.447 0.000 2.477 244 F HA 0.428 4.954 4.527 -0.001 0.000 0.335 244 F C -2.191 173.229 175.800 -0.632 0.000 1.130 244 F CA -1.490 56.176 58.000 -0.556 0.000 0.948 244 F CB 0.680 39.355 39.000 -0.542 0.000 1.154 244 F HN 0.503 nan 8.300 nan 0.000 0.439 245 Y N 5.327 124.968 120.300 -1.099 0.000 2.352 245 Y HA 0.633 5.183 4.550 -0.001 0.000 0.339 245 Y C -0.369 174.925 175.900 -1.010 0.000 0.992 245 Y CA -0.078 57.498 58.100 -0.874 0.000 1.100 245 Y CB 1.613 39.802 38.460 -0.452 0.000 1.192 245 Y HN 0.821 nan 8.280 nan 0.000 0.458 246 T N 4.727 118.219 114.554 -1.770 0.000 2.645 246 T HA 0.503 4.854 4.350 0.001 0.000 0.300 246 T C -1.454 172.602 174.700 -1.073 0.000 1.210 246 T CA -0.751 60.614 62.100 -1.226 0.000 1.034 246 T CB 0.601 68.825 68.868 -1.073 0.000 1.537 246 T HN 0.612 nan 8.240 nan 0.000 0.492 247 L N 2.332 123.220 121.223 -0.560 0.000 2.375 247 L HA 0.437 4.777 4.340 0.001 0.000 0.271 247 L C 1.532 178.222 176.870 -0.300 0.000 1.107 247 L CA -0.501 54.120 54.840 -0.366 0.000 0.806 247 L CB 0.777 42.722 42.059 -0.190 0.000 1.146 247 L HN 0.671 nan 8.230 nan 0.000 0.447 248 I N 1.731 122.170 120.570 -0.218 0.000 2.286 248 I HA -0.269 3.902 4.170 0.001 0.000 0.248 248 I C 2.153 178.249 176.117 -0.035 0.000 1.115 248 I CA 1.660 62.899 61.300 -0.102 0.000 1.392 248 I CB -0.379 37.590 38.000 -0.052 0.000 1.065 248 I HN 0.830 nan 8.210 nan 0.000 0.418 249 D N -0.539 119.834 120.400 -0.047 0.000 2.178 249 D HA -0.270 4.371 4.640 0.001 0.000 0.201 249 D C 1.733 178.011 176.300 -0.036 0.000 0.980 249 D CA 1.481 55.468 54.000 -0.022 0.000 0.842 249 D CB -0.735 40.052 40.800 -0.023 0.000 0.948 249 D HN 0.484 nan 8.370 nan 0.000 0.472 250 D N 0.904 121.257 120.400 -0.079 0.000 2.117 250 D HA -0.159 4.481 4.640 0.001 0.000 0.198 250 D C 2.336 178.588 176.300 -0.080 0.000 0.982 250 D CA 2.174 56.124 54.000 -0.084 0.000 0.828 250 D CB 0.093 40.820 40.800 -0.122 0.000 0.967 250 D HN 0.181 nan 8.370 nan 0.000 0.464 251 V N -0.180 119.663 119.914 -0.118 0.000 2.343 251 V HA -0.197 3.924 4.120 0.001 0.000 0.247 251 V C 2.663 178.698 176.094 -0.098 0.000 1.051 251 V CA 1.797 64.030 62.300 -0.112 0.000 1.036 251 V CB -1.697 30.019 31.823 -0.179 0.000 0.654 251 V HN 0.270 nan 8.190 nan 0.000 0.451 252 V N 0.073 119.973 119.914 -0.023 0.000 2.407 252 V HA -0.088 4.033 4.120 0.001 0.000 0.248 252 V C 2.766 178.882 176.094 0.038 0.000 1.055 252 V CA 2.068 64.391 62.300 0.040 0.000 1.049 252 V CB -1.615 30.295 31.823 0.145 0.000 0.662 252 V HN 0.572 nan 8.190 nan 0.000 0.455 253 A N 0.759 123.592 122.820 0.022 0.000 1.877 253 A HA -0.172 4.148 4.320 0.001 0.000 0.216 253 A C 2.424 180.032 177.584 0.039 0.000 1.186 253 A CA 2.028 54.078 52.037 0.023 0.000 0.620 253 A CB -0.638 18.365 19.000 0.005 0.000 0.822 253 A HN 0.577 nan 8.150 nan 0.000 0.443 254 R N -1.298 119.229 120.500 0.045 0.000 2.105 254 R HA -0.084 4.256 4.340 0.001 0.000 0.239 254 R C 2.096 178.490 176.300 0.158 0.000 1.135 254 R CA 1.508 57.670 56.100 0.104 0.000 0.967 254 R CB -0.330 30.051 30.300 0.135 0.000 0.861 254 R HN 0.402 nan 8.270 nan 0.000 0.442 255 M N -0.159 119.508 119.600 0.112 0.000 2.267 255 M HA -0.106 4.374 4.480 0.001 0.000 0.263 255 M C 1.717 178.212 176.300 0.326 0.000 1.063 255 M CA 1.339 56.733 55.300 0.158 0.000 1.090 255 M CB -0.351 32.268 32.600 0.032 0.000 1.392 255 M HN 0.147 nan 8.290 nan 0.000 0.422 256 M N -1.024 118.673 119.600 0.161 0.000 2.619 256 M HA -0.046 4.434 4.480 0.001 0.000 0.251 256 M C 1.234 177.560 176.300 0.044 0.000 1.106 256 M CA 1.035 56.372 55.300 0.062 0.000 1.086 256 M CB -0.578 32.026 32.600 0.007 0.000 1.465 256 M HN 0.207 nan 8.290 nan 0.000 0.506 257 K N -1.293 119.173 120.400 0.110 0.000 2.450 257 K HA 0.117 4.437 4.320 0.001 0.000 0.206 257 K C 0.813 177.496 176.600 0.139 0.000 1.148 257 K CA 0.017 56.357 56.287 0.088 0.000 1.014 257 K CB 0.988 33.523 32.500 0.058 0.000 0.966 257 K HN 0.071 nan 8.250 nan 0.000 0.566 258 T N 1.428 116.107 114.554 0.209 0.000 2.856 258 T HA -0.033 4.318 4.350 0.001 0.000 0.306 258 T C 1.141 175.976 174.700 0.224 0.000 1.062 258 T CA 0.064 62.275 62.100 0.184 0.000 1.083 258 T CB 0.894 69.827 68.868 0.108 0.000 0.984 258 T HN 0.383 nan 8.240 nan 0.000 0.542 259 E N 1.914 122.190 120.200 0.128 0.000 2.435 259 E HA 0.361 4.712 4.350 0.001 0.000 0.195 259 E C 1.051 177.679 176.600 0.047 0.000 1.029 259 E CA 0.113 56.588 56.400 0.125 0.000 0.865 259 E CB -0.246 29.502 29.700 0.080 0.000 0.833 259 E HN 0.942 nan 8.360 nan 0.000 0.510 260 G N -0.113 108.625 108.800 -0.103 0.000 2.587 260 G HA2 0.038 3.999 3.960 0.001 0.000 0.212 260 G HA3 0.038 3.999 3.960 0.001 0.000 0.212 260 G C 0.662 175.448 174.900 -0.191 0.000 1.327 260 G CA -0.122 44.820 45.100 -0.264 0.000 0.898 260 G HN 1.076 nan 8.290 nan 0.000 0.551 261 G N -1.796 106.900 108.800 -0.173 0.000 2.144 261 G HA2 0.199 4.160 3.960 0.001 0.000 0.218 261 G HA3 0.199 4.160 3.960 0.001 0.000 0.218 261 G C 0.458 175.284 174.900 -0.124 0.000 0.988 261 G CA 1.540 46.576 45.100 -0.107 0.000 0.659 261 G HN 2.367 nan 8.290 nan 0.000 0.522 262 M N -0.603 118.859 119.600 -0.229 0.000 2.777 262 M HA 0.923 5.404 4.480 0.001 0.000 0.307 262 M C -0.576 175.679 176.300 -0.075 0.000 1.228 262 M CA -1.931 53.236 55.300 -0.221 0.000 0.871 262 M CB 1.306 33.520 32.600 -0.642 0.000 1.721 262 M HN 0.441 nan 8.290 nan 0.000 0.487 263 L N 2.555 123.824 121.223 0.077 0.000 2.260 263 L HA 0.432 4.773 4.340 0.001 0.000 0.289 263 L C -1.616 175.422 176.870 0.280 0.000 1.057 263 L CA 0.213 55.171 54.840 0.197 0.000 0.811 263 L CB 0.735 42.978 42.059 0.307 0.000 1.184 263 L HN 0.717 nan 8.230 nan 0.000 0.429 264 W N 7.011 128.341 121.300 0.049 0.000 2.317 264 W HA 0.638 5.309 4.660 0.018 0.000 0.327 264 W C -0.455 176.184 176.519 0.199 0.000 1.036 264 W CA -1.643 55.779 57.345 0.129 0.000 1.419 264 W CB 0.503 29.988 29.460 0.042 0.000 1.253 264 W HN 0.776 nan 8.180 nan 0.000 0.392 265 A N 5.247 128.405 122.820 0.564 0.000 2.409 265 A HA 0.547 4.867 4.320 0.001 0.000 0.267 265 A C -0.659 177.233 177.584 0.512 0.000 1.127 265 A CA 0.027 52.325 52.037 0.435 0.000 0.795 265 A CB 0.078 19.265 19.000 0.313 0.000 1.061 265 A HN 0.591 nan 8.150 nan 0.000 0.502 266 C N 2.674 122.180 119.300 0.344 0.000 2.547 266 C HA 0.452 4.913 4.460 0.001 0.000 0.313 266 C C 0.532 175.659 174.990 0.228 0.000 1.191 266 C CA -0.945 58.186 59.018 0.188 0.000 1.474 266 C CB 1.515 29.104 27.740 -0.251 0.000 2.081 266 C HN 0.994 nan 8.230 nan 0.000 0.476 267 K N 1.764 122.301 120.400 0.228 0.000 2.397 267 K HA -0.035 4.286 4.320 0.001 0.000 0.265 267 K C 1.252 177.834 176.600 -0.031 0.000 0.982 267 K CA 0.041 56.348 56.287 0.033 0.000 0.931 267 K CB 0.426 32.883 32.500 -0.070 0.000 0.943 267 K HN 0.624 nan 8.250 nan 0.000 0.501 268 N N 1.297 119.981 118.700 -0.026 0.000 2.011 268 N HA -0.273 4.468 4.740 0.001 0.000 0.199 268 N C 1.671 177.245 175.510 0.106 0.000 1.047 268 N CA 1.845 54.854 53.050 -0.069 0.000 0.863 268 N CB -0.412 38.037 38.487 -0.063 0.000 1.056 268 N HN 0.610 nan 8.380 nan 0.000 0.427 269 Y N 1.641 122.082 120.300 0.234 0.000 2.097 269 Y HA -0.188 4.366 4.550 0.006 0.000 0.282 269 Y C 1.999 177.926 175.900 0.045 0.000 1.152 269 Y CA 2.138 60.387 58.100 0.249 0.000 1.136 269 Y CB -0.659 37.830 38.460 0.049 0.000 0.975 269 Y HN 0.127 nan 8.280 nan 0.000 0.498 270 D N -0.323 120.003 120.400 -0.125 0.000 2.123 270 D HA -0.173 4.467 4.640 0.001 0.000 0.196 270 D C 2.353 178.445 176.300 -0.346 0.000 0.992 270 D CA 1.605 55.449 54.000 -0.260 0.000 0.833 270 D CB -0.892 39.837 40.800 -0.118 0.000 0.954 270 D HN 0.557 nan 8.370 nan 0.000 0.455 271 G N 0.641 109.276 108.800 -0.275 0.000 2.418 271 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 271 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 271 G C 1.440 176.184 174.900 -0.259 0.000 1.158 271 G CA 0.970 45.885 45.100 -0.308 0.000 0.771 271 G HN 0.180 nan 8.290 nan 0.000 0.545 272 D N 0.307 120.587 120.400 -0.201 0.000 2.103 272 D HA -0.139 4.502 4.640 0.001 0.000 0.190 272 D C 2.682 178.885 176.300 -0.162 0.000 0.997 272 D CA 1.404 55.327 54.000 -0.129 0.000 0.833 272 D CB -0.419 40.403 40.800 0.037 0.000 0.961 272 D HN 0.165 nan 8.370 nan 0.000 0.447 273 V N 0.402 120.143 119.914 -0.287 0.000 2.270 273 V HA -0.195 3.926 4.120 0.001 0.000 0.245 273 V C 2.488 178.478 176.094 -0.174 0.000 1.043 273 V CA 1.468 63.616 62.300 -0.253 0.000 1.014 273 V CB -0.404 31.169 31.823 -0.417 0.000 0.645 273 V HN 0.287 nan 8.190 nan 0.000 0.447 274 M N 0.787 120.236 119.600 -0.252 0.000 2.319 274 M HA -0.057 4.423 4.480 0.001 0.000 0.265 274 M C 2.502 178.709 176.300 -0.155 0.000 1.068 274 M CA 1.831 56.992 55.300 -0.231 0.000 1.118 274 M CB -1.391 30.840 32.600 -0.615 0.000 1.395 274 M HN 0.645 nan 8.290 nan 0.000 0.435 275 S N 0.142 115.737 115.700 -0.176 0.000 2.383 275 S HA -0.137 4.333 4.470 0.001 0.000 0.227 275 S C 1.448 176.057 174.600 0.015 0.000 1.026 275 S CA 1.340 59.495 58.200 -0.076 0.000 0.981 275 S CB -0.332 62.809 63.200 -0.099 0.000 0.818 275 S HN 0.320 nan 8.310 nan 0.000 0.472 276 D N 1.234 121.635 120.400 0.002 0.000 2.149 276 D HA 0.008 4.649 4.640 0.001 0.000 0.201 276 D C 1.877 178.227 176.300 0.083 0.000 0.972 276 D CA 1.043 55.069 54.000 0.043 0.000 0.835 276 D CB -0.445 40.369 40.800 0.023 0.000 0.966 276 D HN 0.430 nan 8.370 nan 0.000 0.476 277 M N 0.389 120.040 119.600 0.085 0.000 2.082 277 M HA -0.223 4.257 4.480 0.001 0.000 0.258 277 M C 1.848 178.298 176.300 0.250 0.000 1.071 277 M CA 1.566 56.954 55.300 0.147 0.000 1.103 277 M CB -0.069 32.638 32.600 0.178 0.000 1.307 277 M HN -0.099 nan 8.290 nan 0.000 0.409 278 V N 0.699 120.800 119.914 0.311 0.000 2.307 278 V HA -0.239 3.881 4.120 0.001 0.000 0.245 278 V C 2.701 179.086 176.094 0.485 0.000 1.045 278 V CA 1.875 64.458 62.300 0.472 0.000 1.024 278 V CB -1.503 30.535 31.823 0.358 0.000 0.651 278 V HN 0.679 nan 8.190 nan 0.000 0.449 279 A N -0.564 122.436 122.820 0.299 0.000 1.865 279 A HA -0.286 4.035 4.320 0.001 0.000 0.217 279 A C 2.576 180.300 177.584 0.233 0.000 1.191 279 A CA 2.541 54.727 52.037 0.247 0.000 0.623 279 A CB -0.974 18.114 19.000 0.146 0.000 0.826 279 A HN 0.480 nan 8.150 nan 0.000 0.444 280 S N -0.736 115.066 115.700 0.169 0.000 2.368 280 S HA -0.030 4.441 4.470 0.001 0.000 0.225 280 S C 2.160 176.822 174.600 0.103 0.000 1.030 280 S CA 1.592 59.857 58.200 0.108 0.000 0.999 280 S CB -0.474 62.767 63.200 0.069 0.000 0.844 280 S HN 0.830 nan 8.310 nan 0.000 0.459 281 A N 0.110 123.004 122.820 0.123 0.000 1.898 281 A HA 0.093 4.413 4.320 0.001 0.000 0.216 281 A C 1.844 179.431 177.584 0.005 0.000 1.181 281 A CA 1.205 53.227 52.037 -0.025 0.000 0.620 281 A CB -0.929 17.956 19.000 -0.192 0.000 0.819 281 A HN 0.582 nan 8.150 nan 0.000 0.442 282 F N -0.761 119.341 119.950 0.254 0.000 2.293 282 F HA 0.161 4.690 4.527 0.003 0.000 0.300 282 F C 2.142 178.006 175.800 0.106 0.000 1.086 282 F CA 1.540 59.672 58.000 0.220 0.000 1.375 282 F CB 0.146 39.273 39.000 0.212 0.000 1.045 282 F HN 0.387 nan 8.300 nan 0.000 0.516 283 G N -2.254 106.683 108.800 0.228 0.000 4.040 283 G HA2 0.145 4.105 3.960 0.001 0.000 0.192 283 G HA3 0.145 4.105 3.960 0.001 0.000 0.192 283 G C -0.107 174.837 174.900 0.073 0.000 0.963 283 G CA 0.314 45.485 45.100 0.119 0.000 0.886 283 G HN 0.346 nan 8.290 nan 0.000 0.333 284 S N -0.937 114.810 115.700 0.078 0.000 2.552 284 S HA 0.524 4.994 4.470 0.001 0.000 0.272 284 S C 0.295 174.924 174.600 0.047 0.000 1.150 284 S CA -0.283 57.938 58.200 0.036 0.000 0.849 284 S CB 1.138 64.334 63.200 -0.007 0.000 1.113 284 S HN 0.431 nan 8.310 nan 0.000 0.458 285 L N 2.940 124.181 121.223 0.030 0.000 2.191 285 L HA 0.164 4.505 4.340 0.001 0.000 0.212 285 L C 2.677 179.589 176.870 0.070 0.000 1.103 285 L CA 2.329 57.206 54.840 0.061 0.000 0.769 285 L CB -0.841 41.258 42.059 0.068 0.000 0.908 285 L HN 0.910 nan 8.230 nan 0.000 0.438 286 A N -1.819 120.981 122.820 -0.034 0.000 2.206 286 A HA 0.005 4.326 4.320 0.001 0.000 0.211 286 A C 1.378 178.977 177.584 0.024 0.000 1.158 286 A CA 0.680 52.701 52.037 -0.027 0.000 0.761 286 A CB -0.284 18.618 19.000 -0.164 0.000 0.801 286 A HN 0.236 nan 8.150 nan 0.000 0.473 287 M N -0.431 119.173 119.600 0.008 0.000 3.231 287 M HA 0.496 4.976 4.480 0.001 0.000 0.231 287 M C -0.630 175.655 176.300 -0.026 0.000 1.136 287 M CA 0.325 55.603 55.300 -0.037 0.000 0.990 287 M CB -0.272 32.318 32.600 -0.016 0.000 1.291 287 M HN 0.359 nan 8.290 nan 0.000 0.565 288 M N 0.920 120.520 119.600 0.001 0.000 2.284 288 M HA 0.355 4.836 4.480 0.001 0.000 0.281 288 M C -0.462 175.872 176.300 0.056 0.000 1.083 288 M CA -0.063 55.251 55.300 0.023 0.000 0.965 288 M CB 1.927 34.567 32.600 0.066 0.000 1.717 288 M HN 0.318 nan 8.290 nan 0.000 0.479 289 S N 2.120 117.859 115.700 0.065 0.000 2.693 289 S HA 0.892 5.362 4.470 0.001 0.000 0.276 289 S C -0.334 174.347 174.600 0.135 0.000 1.192 289 S CA -0.629 57.661 58.200 0.151 0.000 0.994 289 S CB 1.658 64.993 63.200 0.225 0.000 1.012 289 S HN 0.820 nan 8.310 nan 0.000 0.550 290 S N 0.091 115.885 115.700 0.158 0.000 2.652 290 S HA 0.491 4.961 4.470 0.001 0.000 0.273 290 S C -1.675 172.963 174.600 0.063 0.000 1.172 290 S CA -0.611 57.642 58.200 0.088 0.000 1.009 290 S CB 0.959 64.185 63.200 0.044 0.000 1.094 290 S HN 1.207 nan 8.310 nan 0.000 0.471 291 V N 6.422 126.348 119.914 0.019 0.000 2.577 291 V HA 0.695 4.816 4.120 0.001 0.000 0.303 291 V C -0.922 175.136 176.094 -0.059 0.000 1.042 291 V CA -0.854 61.345 62.300 -0.168 0.000 0.872 291 V CB 1.610 33.227 31.823 -0.343 0.000 0.998 291 V HN 0.899 nan 8.190 nan 0.000 0.423 292 L N 8.052 129.210 121.223 -0.108 0.000 2.313 292 L HA 0.582 4.923 4.340 0.001 0.000 0.282 292 L C -0.547 176.299 176.870 -0.039 0.000 1.092 292 L CA 0.517 55.316 54.840 -0.070 0.000 0.831 292 L CB 1.363 43.379 42.059 -0.072 0.000 1.159 292 L HN 0.496 nan 8.230 nan 0.000 0.442 293 V N 5.195 125.108 119.914 -0.002 0.000 2.313 293 V HA 0.367 4.487 4.120 0.001 0.000 0.278 293 V C 0.337 176.325 176.094 -0.176 0.000 1.017 293 V CA -0.386 61.857 62.300 -0.094 0.000 0.823 293 V CB 0.903 32.861 31.823 0.226 0.000 1.010 293 V HN 0.894 nan 8.190 nan 0.000 0.443 294 S N 6.970 122.483 115.700 -0.311 0.000 2.584 294 S HA 0.411 4.881 4.470 0.001 0.000 0.273 294 S C -1.020 173.328 174.600 -0.421 0.000 1.311 294 S CA -1.261 56.791 58.200 -0.246 0.000 1.034 294 S CB 1.430 64.586 63.200 -0.073 0.000 0.939 294 S HN 0.604 nan 8.310 nan 0.000 0.513 295 P HA 0.008 nan 4.420 nan 0.000 0.233 295 P C 0.043 176.799 177.300 -0.908 0.000 1.167 295 P CA 0.848 63.465 63.100 -0.805 0.000 0.770 295 P CB -0.145 30.741 31.700 -1.358 0.000 0.837 296 Y N -0.577 119.398 120.300 -0.542 0.000 2.457 296 Y HA 0.410 4.958 4.550 -0.003 0.000 0.263 296 Y C 1.948 177.317 175.900 -0.886 0.000 1.164 296 Y CA 0.461 58.169 58.100 -0.653 0.000 1.274 296 Y CB -0.346 37.735 38.460 -0.631 0.000 1.097 296 Y HN 0.080 nan 8.280 nan 0.000 0.523 297 G N -1.353 107.047 108.800 -0.667 0.000 2.159 297 G HA2 -0.266 3.694 3.960 0.001 0.000 0.227 297 G HA3 -0.266 3.694 3.960 0.001 0.000 0.227 297 G C -0.307 174.327 174.900 -0.442 0.000 0.986 297 G CA -0.394 44.418 45.100 -0.481 0.000 0.651 297 G HN 0.220 nan 8.290 nan 0.000 0.523 298 Y N -0.529 119.616 120.300 -0.257 0.000 2.432 298 Y HA 0.807 5.353 4.550 -0.007 0.000 0.322 298 Y C 0.336 175.932 175.900 -0.507 0.000 1.246 298 Y CA -1.906 56.089 58.100 -0.176 0.000 1.268 298 Y CB 0.693 39.118 38.460 -0.058 0.000 1.276 298 Y HN 0.035 nan 8.280 nan 0.000 0.499 299 F N 0.105 120.194 119.950 0.232 0.000 2.561 299 F HA 0.366 4.881 4.527 -0.019 0.000 0.313 299 F C -0.396 175.442 175.800 0.063 0.000 1.126 299 F CA -1.053 57.004 58.000 0.095 0.000 0.918 299 F CB 2.095 41.191 39.000 0.160 0.000 1.199 299 F HN 0.407 nan 8.300 nan 0.000 0.444 300 E N 3.316 123.563 120.200 0.079 0.000 2.216 300 E HA 0.305 4.655 4.350 0.001 0.000 0.260 300 E C -1.883 174.668 176.600 -0.081 0.000 0.880 300 E CA -0.634 55.797 56.400 0.052 0.000 0.765 300 E CB 1.169 30.875 29.700 0.010 0.000 1.174 300 E HN 0.585 nan 8.360 nan 0.000 0.417 301 Y N 2.676 123.030 120.300 0.090 0.000 2.313 301 Y HA 0.228 4.788 4.550 0.016 0.000 0.332 301 Y C 0.598 176.519 175.900 0.035 0.000 1.071 301 Y CA -0.356 57.790 58.100 0.075 0.000 1.169 301 Y CB 1.108 39.606 38.460 0.064 0.000 1.192 301 Y HN 0.467 nan 8.280 nan 0.000 0.487 302 E N 1.021 121.310 120.200 0.147 0.000 2.393 302 E HA 0.847 5.198 4.350 0.001 0.000 0.273 302 E C -1.588 175.063 176.600 0.085 0.000 0.918 302 E CA -1.569 54.878 56.400 0.078 0.000 0.773 302 E CB 1.874 31.568 29.700 -0.010 0.000 1.275 302 E HN 0.570 nan 8.360 nan 0.000 0.451 303 A N 1.386 124.224 122.820 0.030 0.000 2.415 303 A HA 0.556 4.877 4.320 0.001 0.000 0.309 303 A C 0.121 177.545 177.584 -0.266 0.000 1.356 303 A CA -0.112 51.873 52.037 -0.086 0.000 0.998 303 A CB -0.178 18.767 19.000 -0.090 0.000 1.145 303 A HN 0.623 nan 8.150 nan 0.000 0.545 304 A N 4.061 126.801 122.820 -0.132 0.000 3.078 304 A HA 0.598 4.918 4.320 0.001 0.000 0.279 304 A C 0.137 177.713 177.584 -0.012 0.000 1.594 304 A CA -0.147 51.841 52.037 -0.081 0.000 1.301 304 A CB -0.809 18.183 19.000 -0.014 0.000 1.162 304 A HN 1.258 nan 8.150 nan 0.000 0.585 305 H N -2.144 116.941 119.070 0.024 0.000 2.950 305 H HA 0.718 5.284 4.556 0.017 0.000 0.272 305 H C 0.297 175.630 175.328 0.008 0.000 1.495 305 H CA -0.416 55.643 56.048 0.020 0.000 1.183 305 H CB 0.179 29.960 29.762 0.031 0.000 1.867 305 H HN 0.354 nan 8.280 nan 0.000 0.597 306 G N -1.244 107.727 108.800 0.285 0.000 2.651 306 G HA2 0.360 4.321 3.960 0.001 0.000 0.260 306 G HA3 0.360 4.321 3.960 0.001 0.000 0.260 306 G C 0.713 175.733 174.900 0.200 0.000 1.216 306 G CA -0.107 45.091 45.100 0.164 0.000 0.913 306 G HN 1.030 nan 8.290 nan 0.000 0.535 307 T N -3.362 111.242 114.554 0.084 0.000 3.060 307 T HA 0.181 4.532 4.350 0.001 0.000 0.249 307 T C 0.681 175.420 174.700 0.065 0.000 1.079 307 T CA 0.519 62.651 62.100 0.054 0.000 1.013 307 T CB -0.087 68.768 68.868 -0.022 0.000 0.975 307 T HN 1.404 nan 8.240 nan 0.000 0.518 308 V N 1.535 121.479 119.914 0.050 0.000 6.358 308 V HA -0.275 3.845 4.120 0.001 0.000 0.310 308 V C 1.512 177.673 176.094 0.112 0.000 0.525 308 V CA 0.829 63.129 62.300 -0.000 0.000 0.682 308 V CB -3.222 28.555 31.823 -0.076 0.000 0.430 308 V HN 0.713 nan 8.190 nan 0.000 0.720 309 Q N 2.299 122.176 119.800 0.128 0.000 2.096 309 Q HA -0.288 4.053 4.340 0.001 0.000 0.208 309 Q C 2.374 178.541 176.000 0.278 0.000 0.993 309 Q CA 2.945 58.898 55.803 0.249 0.000 0.862 309 Q CB 0.051 28.872 28.738 0.139 0.000 0.915 309 Q HN 0.951 nan 8.270 nan 0.000 0.416 310 R N -1.169 119.405 120.500 0.123 0.000 2.091 310 R HA -0.181 4.159 4.340 0.001 0.000 0.238 310 R C 1.876 178.381 176.300 0.341 0.000 1.136 310 R CA 1.941 58.128 56.100 0.144 0.000 0.959 310 R CB -0.920 29.432 30.300 0.086 0.000 0.856 310 R HN 0.533 nan 8.270 nan 0.000 0.437 311 H N -1.037 118.149 119.070 0.193 0.000 2.357 311 H HA -0.147 4.410 4.556 0.002 0.000 0.301 311 H C 1.921 177.431 175.328 0.303 0.000 1.082 311 H CA 1.227 57.400 56.048 0.209 0.000 1.342 311 H CB -0.155 29.707 29.762 0.167 0.000 1.389 311 H HN 0.181 nan 8.280 nan 0.000 0.511 312 Y N 1.167 121.672 120.300 0.342 0.000 2.081 312 Y HA -0.364 4.189 4.550 0.006 0.000 0.280 312 Y C 2.000 178.097 175.900 0.328 0.000 1.163 312 Y CA 1.471 59.753 58.100 0.303 0.000 1.135 312 Y CB -0.835 37.795 38.460 0.284 0.000 0.970 312 Y HN 0.134 nan 8.280 nan 0.000 0.498 313 Y N 0.595 120.942 120.300 0.078 0.000 2.224 313 Y HA -0.277 4.272 4.550 -0.001 0.000 0.289 313 Y C 2.641 178.533 175.900 -0.013 0.000 1.146 313 Y CA 1.977 60.050 58.100 -0.046 0.000 1.182 313 Y CB -0.813 37.667 38.460 0.034 0.000 0.983 313 Y HN 0.275 nan 8.280 nan 0.000 0.524 314 Q N -1.410 118.524 119.800 0.223 0.000 2.050 314 Q HA -0.266 4.074 4.340 0.001 0.000 0.202 314 Q C 2.061 178.116 176.000 0.092 0.000 0.980 314 Q CA 1.878 57.761 55.803 0.134 0.000 0.840 314 Q CB -0.427 28.387 28.738 0.127 0.000 0.898 314 Q HN 0.602 nan 8.270 nan 0.000 0.424 315 H N 0.627 119.725 119.070 0.046 0.000 2.352 315 H HA -0.105 4.453 4.556 0.004 0.000 0.299 315 H C 1.751 177.056 175.328 -0.037 0.000 1.097 315 H CA 1.575 57.641 56.048 0.030 0.000 1.311 315 H CB -0.151 29.671 29.762 0.101 0.000 1.377 315 H HN 0.135 nan 8.280 nan 0.000 0.504 316 L N 0.120 121.274 121.223 -0.115 0.000 2.187 316 L HA -0.156 4.185 4.340 0.001 0.000 0.213 316 L C 1.945 178.709 176.870 -0.176 0.000 1.100 316 L CA 1.380 56.092 54.840 -0.214 0.000 0.765 316 L CB -0.256 41.601 42.059 -0.336 0.000 0.904 316 L HN 0.312 nan 8.230 nan 0.000 0.437 317 K N -0.083 120.245 120.400 -0.120 0.000 2.444 317 K HA 0.128 4.448 4.320 0.001 0.000 0.193 317 K C 1.150 177.699 176.600 -0.085 0.000 1.024 317 K CA 0.566 56.806 56.287 -0.079 0.000 1.077 317 K CB 0.322 32.804 32.500 -0.029 0.000 0.833 317 K HN 0.376 nan 8.250 nan 0.000 0.517 318 G N 2.254 110.969 108.800 -0.142 0.000 2.143 318 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 318 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 318 G C -0.485 174.371 174.900 -0.073 0.000 0.991 318 G CA 0.072 45.090 45.100 -0.137 0.000 0.689 318 G HN 0.419 nan 8.290 nan 0.000 0.522 319 E N -0.444 119.731 120.200 -0.042 0.000 2.277 319 E HA 0.620 4.970 4.350 0.001 0.000 0.274 319 E C 0.532 177.146 176.600 0.024 0.000 1.022 319 E CA -0.968 55.431 56.400 -0.003 0.000 0.853 319 E CB 1.051 30.757 29.700 0.011 0.000 1.086 319 E HN 0.219 nan 8.360 nan 0.000 0.397 320 R N 0.948 121.460 120.500 0.020 0.000 2.582 320 R HA 0.241 4.581 4.340 0.001 0.000 0.271 320 R C -0.389 175.899 176.300 -0.021 0.000 1.078 320 R CA 0.175 56.293 56.100 0.029 0.000 1.127 320 R CB 0.693 31.010 30.300 0.027 0.000 1.038 320 R HN 0.713 nan 8.270 nan 0.000 0.500 321 T N -1.531 112.997 114.554 -0.042 0.000 2.916 321 T HA 0.346 4.696 4.350 0.001 0.000 0.292 321 T C 0.262 174.859 174.700 -0.170 0.000 1.055 321 T CA -0.448 61.509 62.100 -0.238 0.000 1.009 321 T CB 1.676 70.388 68.868 -0.259 0.000 1.118 321 T HN 0.474 nan 8.240 nan 0.000 0.497 322 S N -0.297 115.236 115.700 -0.278 0.000 2.582 322 S HA 0.209 4.679 4.470 0.001 0.000 0.234 322 S C 0.504 175.168 174.600 0.107 0.000 0.961 322 S CA -0.616 57.566 58.200 -0.030 0.000 0.953 322 S CB -0.863 62.344 63.200 0.013 0.000 0.800 322 S HN 0.846 nan 8.310 nan 0.000 0.471 323 T N 4.221 118.899 114.554 0.207 0.000 2.908 323 T HA 0.070 4.421 4.350 0.001 0.000 0.301 323 T C -0.008 174.742 174.700 0.084 0.000 1.019 323 T CA -0.069 62.179 62.100 0.247 0.000 1.152 323 T CB 0.036 69.084 68.868 0.301 0.000 0.966 323 T HN 0.394 nan 8.240 nan 0.000 0.540 324 N N 4.358 123.059 118.700 0.002 0.000 2.420 324 N HA 0.179 4.919 4.740 0.001 0.000 0.249 324 N C -1.571 173.950 175.510 0.019 0.000 1.033 324 N CA -2.365 50.639 53.050 -0.076 0.000 0.944 324 N CB 1.276 39.688 38.487 -0.125 0.000 1.113 324 N HN 0.298 nan 8.380 nan 0.000 0.502 325 P HA 0.053 nan 4.420 nan 0.000 0.257 325 P C 1.007 178.486 177.300 0.299 0.000 1.281 325 P CA 0.009 63.260 63.100 0.252 0.000 0.826 325 P CB 0.579 32.465 31.700 0.311 0.000 1.237 326 V N 1.220 121.269 119.914 0.224 0.000 2.343 326 V HA -0.240 3.881 4.120 0.001 0.000 0.247 326 V C 2.771 179.042 176.094 0.296 0.000 1.051 326 V CA 2.381 64.839 62.300 0.263 0.000 1.036 326 V CB -1.396 30.497 31.823 0.116 0.000 0.654 326 V HN 0.165 nan 8.190 nan 0.000 0.451 327 A N -0.434 122.550 122.820 0.273 0.000 1.969 327 A HA -0.094 4.226 4.320 0.001 0.000 0.218 327 A C 2.183 179.996 177.584 0.382 0.000 1.169 327 A CA 1.460 53.685 52.037 0.313 0.000 0.635 327 A CB -0.426 18.795 19.000 0.369 0.000 0.810 327 A HN 0.521 nan 8.150 nan 0.000 0.445 328 L N -0.641 120.843 121.223 0.435 0.000 2.027 328 L HA -0.171 4.169 4.340 0.001 0.000 0.206 328 L C 2.458 179.618 176.870 0.483 0.000 1.074 328 L CA 1.268 56.410 54.840 0.503 0.000 0.745 328 L CB -0.612 41.780 42.059 0.554 0.000 0.898 328 L HN 0.350 nan 8.230 nan 0.000 0.433 329 I N -1.267 119.557 120.570 0.423 0.000 2.127 329 I HA -0.341 3.829 4.170 0.001 0.000 0.241 329 I C 2.429 178.757 176.117 0.352 0.000 1.075 329 I CA 1.647 63.161 61.300 0.358 0.000 1.334 329 I CB -0.391 37.805 38.000 0.326 0.000 1.040 329 I HN 0.130 nan 8.210 nan 0.000 0.405 330 Y N 0.714 121.136 120.300 0.202 0.000 2.352 330 Y HA -0.140 4.403 4.550 -0.012 0.000 0.292 330 Y C 2.524 178.523 175.900 0.165 0.000 1.136 330 Y CA 0.893 59.090 58.100 0.161 0.000 1.227 330 Y CB -0.718 37.833 38.460 0.150 0.000 0.991 330 Y HN 0.127 nan 8.280 nan 0.000 0.545 331 A N -0.855 122.165 122.820 0.334 0.000 1.877 331 A HA -0.210 4.111 4.320 0.001 0.000 0.216 331 A C 1.964 179.587 177.584 0.066 0.000 1.186 331 A CA 1.585 53.759 52.037 0.228 0.000 0.620 331 A CB -1.241 17.892 19.000 0.222 0.000 0.822 331 A HN 0.616 nan 8.150 nan 0.000 0.443 332 W N 0.636 121.947 121.300 0.017 0.000 2.355 332 W HA -0.165 4.509 4.660 0.023 0.000 0.309 332 W C 3.002 179.447 176.519 -0.125 0.000 1.206 332 W CA 2.426 59.717 57.345 -0.090 0.000 1.284 332 W CB -0.663 28.700 29.460 -0.162 0.000 1.145 332 W HN 0.496 nan 8.180 nan 0.000 0.502 333 T N -2.964 111.657 114.554 0.112 0.000 2.788 333 T HA -0.078 4.272 4.350 0.001 0.000 0.268 333 T C 1.980 176.578 174.700 -0.171 0.000 1.044 333 T CA 1.452 63.520 62.100 -0.054 0.000 1.139 333 T CB -1.209 67.534 68.868 -0.210 0.000 0.867 333 T HN 0.189 nan 8.240 nan 0.000 0.454 334 G N 1.276 109.941 108.800 -0.224 0.000 2.402 334 G HA2 0.091 4.051 3.960 0.001 0.000 0.216 334 G HA3 0.091 4.051 3.960 0.001 0.000 0.216 334 G C 1.925 176.126 174.900 -1.165 0.000 1.162 334 G CA 0.817 45.619 45.100 -0.497 0.000 0.777 334 G HN 0.740 nan 8.290 nan 0.000 0.539 335 A N 0.500 122.704 122.820 -1.026 0.000 1.898 335 A HA 0.140 4.461 4.320 0.001 0.000 0.216 335 A C 2.431 179.825 177.584 -0.316 0.000 1.181 335 A CA 1.186 52.780 52.037 -0.738 0.000 0.620 335 A CB -0.405 18.431 19.000 -0.273 0.000 0.819 335 A HN 0.340 nan 8.150 nan 0.000 0.442 336 L N -0.998 120.129 121.223 -0.161 0.000 2.093 336 L HA -0.147 4.193 4.340 0.001 0.000 0.208 336 L C 2.776 179.600 176.870 -0.077 0.000 1.085 336 L CA 1.560 56.378 54.840 -0.037 0.000 0.755 336 L CB -0.421 41.680 42.059 0.071 0.000 0.904 336 L HN 0.481 nan 8.230 nan 0.000 0.435 337 R N 0.732 121.148 120.500 -0.140 0.000 2.073 337 R HA -0.239 4.101 4.340 0.001 0.000 0.234 337 R C 2.343 178.561 176.300 -0.138 0.000 1.134 337 R CA 1.811 57.837 56.100 -0.123 0.000 0.952 337 R CB -0.059 30.158 30.300 -0.138 0.000 0.850 337 R HN 0.032 nan 8.270 nan 0.000 0.433 338 K N 0.687 120.957 120.400 -0.218 0.000 2.057 338 K HA -0.164 4.156 4.320 0.001 0.000 0.207 338 K C 2.109 178.643 176.600 -0.111 0.000 1.049 338 K CA 1.570 57.735 56.287 -0.203 0.000 0.931 338 K CB -0.270 32.078 32.500 -0.254 0.000 0.714 338 K HN 0.007 nan 8.250 nan 0.000 0.440 339 R N -0.057 120.402 120.500 -0.067 0.000 2.083 339 R HA -0.033 4.308 4.340 0.001 0.000 0.237 339 R C 2.218 178.517 176.300 -0.002 0.000 1.137 339 R CA 2.174 58.273 56.100 -0.002 0.000 0.951 339 R CB -1.221 29.086 30.300 0.013 0.000 0.851 339 R HN 0.385 nan 8.270 nan 0.000 0.434 340 G N -0.339 108.449 108.800 -0.020 0.000 2.408 340 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 340 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 340 G C 1.210 176.102 174.900 -0.013 0.000 1.150 340 G CA 0.693 45.787 45.100 -0.010 0.000 0.776 340 G HN 0.446 nan 8.290 nan 0.000 0.542 341 E N 0.060 120.240 120.200 -0.032 0.000 2.031 341 E HA -0.064 4.286 4.350 0.001 0.000 0.193 341 E C 2.547 179.143 176.600 -0.008 0.000 0.994 341 E CA 0.755 57.137 56.400 -0.030 0.000 0.800 341 E CB -0.228 29.436 29.700 -0.060 0.000 0.752 341 E HN 0.363 nan 8.360 nan 0.000 0.447 342 L N 0.982 122.204 121.223 -0.001 0.000 2.131 342 L HA -0.191 4.150 4.340 0.001 0.000 0.210 342 L C 1.601 178.497 176.870 0.043 0.000 1.092 342 L CA 0.834 55.696 54.840 0.036 0.000 0.759 342 L CB -0.173 41.927 42.059 0.068 0.000 0.903 342 L HN 0.082 nan 8.230 nan 0.000 0.435 343 D N -0.289 120.132 120.400 0.035 0.000 2.350 343 D HA 0.078 4.718 4.640 0.001 0.000 0.213 343 D C 1.343 177.658 176.300 0.025 0.000 1.031 343 D CA 0.883 54.905 54.000 0.037 0.000 0.861 343 D CB 0.374 41.196 40.800 0.036 0.000 0.926 343 D HN 0.299 nan 8.370 nan 0.000 0.520 344 G N 1.979 110.789 108.800 0.017 0.000 2.314 344 G HA2 -0.243 3.717 3.960 0.001 0.000 0.292 344 G HA3 -0.243 3.717 3.960 0.001 0.000 0.292 344 G C 0.369 175.274 174.900 0.009 0.000 1.059 344 G CA 0.712 45.819 45.100 0.011 0.000 0.982 344 G HN 0.350 nan 8.290 nan 0.000 0.505 345 T N -1.904 112.655 114.554 0.007 0.000 3.390 345 T HA 0.642 4.993 4.350 0.001 0.000 0.351 345 T C -0.842 173.860 174.700 0.003 0.000 1.759 345 T CA -0.925 61.178 62.100 0.005 0.000 1.561 345 T CB 2.147 71.019 68.868 0.006 0.000 1.011 345 T HN 0.103 nan 8.240 nan 0.000 0.689 346 P HA -0.017 nan 4.420 nan 0.000 0.222 346 P C 0.628 177.934 177.300 0.009 0.000 1.147 346 P CA 0.751 63.852 63.100 0.001 0.000 0.790 346 P CB 0.285 31.984 31.700 -0.002 0.000 0.780 347 D N -0.245 120.163 120.400 0.013 0.000 2.178 347 D HA -0.121 4.519 4.640 0.001 0.000 0.201 347 D C 1.915 178.245 176.300 0.050 0.000 0.980 347 D CA 0.636 54.652 54.000 0.026 0.000 0.842 347 D CB -0.748 40.063 40.800 0.018 0.000 0.948 347 D HN 0.101 nan 8.370 nan 0.000 0.472 348 L N 0.490 121.733 121.223 0.033 0.000 2.027 348 L HA -0.140 4.201 4.340 0.001 0.000 0.206 348 L C 2.097 179.010 176.870 0.072 0.000 1.074 348 L CA 1.544 56.414 54.840 0.050 0.000 0.745 348 L CB -0.618 41.452 42.059 0.018 0.000 0.898 348 L HN 0.078 nan 8.230 nan 0.000 0.433 349 C N -0.219 119.096 119.300 0.024 0.000 2.413 349 C HA -0.173 4.287 4.460 0.001 0.000 0.276 349 C C 2.994 177.981 174.990 -0.005 0.000 1.236 349 C CA 0.660 59.675 59.018 -0.004 0.000 1.735 349 C CB -1.904 25.822 27.740 -0.023 0.000 2.031 349 C HN 0.715 nan 8.230 nan 0.000 0.474 350 A N 0.091 122.918 122.820 0.012 0.000 1.908 350 A HA -0.221 4.100 4.320 0.001 0.000 0.218 350 A C 1.972 179.548 177.584 -0.014 0.000 1.181 350 A CA 1.922 53.957 52.037 -0.004 0.000 0.627 350 A CB -0.914 18.094 19.000 0.013 0.000 0.818 350 A HN 0.556 nan 8.150 nan 0.000 0.445 351 F N 0.440 120.339 119.950 -0.085 0.000 2.134 351 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 351 F C 2.468 178.188 175.800 -0.133 0.000 1.097 351 F CA 1.638 59.571 58.000 -0.113 0.000 1.264 351 F CB -0.623 38.321 39.000 -0.093 0.000 1.001 351 F HN 0.311 nan 8.300 nan 0.000 0.479 352 C N 0.641 119.914 119.300 -0.045 0.000 2.429 352 C HA -0.184 4.276 4.460 0.001 0.000 0.277 352 C C 2.501 177.333 174.990 -0.263 0.000 1.262 352 C CA 1.274 60.201 59.018 -0.152 0.000 1.733 352 C CB -1.143 26.557 27.740 -0.067 0.000 2.010 352 C HN 0.495 nan 8.230 nan 0.000 0.483 353 D N 0.822 121.105 120.400 -0.196 0.000 2.123 353 D HA -0.097 4.543 4.640 0.001 0.000 0.196 353 D C 2.318 178.477 176.300 -0.236 0.000 0.992 353 D CA 1.477 55.367 54.000 -0.182 0.000 0.833 353 D CB -0.505 40.223 40.800 -0.119 0.000 0.954 353 D HN 0.404 nan 8.370 nan 0.000 0.455 354 S N 0.422 115.938 115.700 -0.307 0.000 2.356 354 S HA -0.123 4.347 4.470 0.001 0.000 0.223 354 S C 1.850 176.183 174.600 -0.445 0.000 1.032 354 S CA 0.377 58.360 58.200 -0.361 0.000 1.005 354 S CB -0.262 62.691 63.200 -0.412 0.000 0.867 354 S HN 0.153 nan 8.310 nan 0.000 0.449 355 L N 2.131 122.969 121.223 -0.642 0.000 2.046 355 L HA -0.066 4.275 4.340 0.001 0.000 0.208 355 L C 2.033 178.712 176.870 -0.319 0.000 1.077 355 L CA 1.745 56.263 54.840 -0.536 0.000 0.747 355 L CB -0.763 40.931 42.059 -0.610 0.000 0.896 355 L HN 0.274 nan 8.230 nan 0.000 0.432 356 E N -0.429 119.561 120.200 -0.351 0.000 2.051 356 E HA -0.229 4.122 4.350 0.001 0.000 0.192 356 E C 2.176 178.736 176.600 -0.067 0.000 0.991 356 E CA 1.225 57.434 56.400 -0.318 0.000 0.799 356 E CB -0.363 29.049 29.700 -0.481 0.000 0.748 356 E HN 0.640 nan 8.360 nan 0.000 0.449 357 A N 1.233 123.988 122.820 -0.107 0.000 1.902 357 A HA -0.175 4.145 4.320 0.001 0.000 0.217 357 A C 2.194 179.753 177.584 -0.041 0.000 1.181 357 A CA 1.122 53.130 52.037 -0.049 0.000 0.623 357 A CB -0.610 18.341 19.000 -0.081 0.000 0.818 357 A HN 0.143 nan 8.150 nan 0.000 0.443 358 I N -0.364 120.145 120.570 -0.102 0.000 2.226 358 I HA -0.227 3.944 4.170 0.001 0.000 0.245 358 I C 2.575 178.668 176.117 -0.040 0.000 1.100 358 I CA 1.700 62.941 61.300 -0.099 0.000 1.374 358 I CB -0.560 37.332 38.000 -0.180 0.000 1.057 358 I HN 0.276 nan 8.210 nan 0.000 0.413 359 T N 1.334 115.890 114.554 0.004 0.000 2.674 359 T HA -0.135 4.216 4.350 0.001 0.000 0.265 359 T C 1.980 176.793 174.700 0.188 0.000 1.039 359 T CA 1.203 63.374 62.100 0.119 0.000 1.150 359 T CB -0.157 68.861 68.868 0.250 0.000 0.864 359 T HN 0.100 nan 8.240 nan 0.000 0.427 360 I N 1.537 122.211 120.570 0.174 0.000 2.151 360 I HA -0.164 4.006 4.170 0.001 0.000 0.243 360 I C 2.639 178.826 176.117 0.116 0.000 1.080 360 I CA 1.616 63.004 61.300 0.147 0.000 1.339 360 I CB -1.311 36.765 38.000 0.127 0.000 1.039 360 I HN 0.311 nan 8.210 nan 0.000 0.409 361 E N 0.515 120.762 120.200 0.079 0.000 2.106 361 E HA -0.208 4.142 4.350 0.001 0.000 0.192 361 E C 2.429 179.086 176.600 0.094 0.000 0.984 361 E CA 1.387 57.826 56.400 0.065 0.000 0.806 361 E CB -0.519 29.196 29.700 0.025 0.000 0.750 361 E HN 0.459 nan 8.360 nan 0.000 0.458 362 C N -0.149 119.209 119.300 0.096 0.000 2.413 362 C HA -0.122 4.339 4.460 0.001 0.000 0.277 362 C C 2.550 177.698 174.990 0.264 0.000 1.228 362 C CA 1.178 60.282 59.018 0.143 0.000 1.731 362 C CB -1.180 26.588 27.740 0.047 0.000 2.042 362 C HN 0.594 nan 8.230 nan 0.000 0.468 363 I N 0.444 121.174 120.570 0.266 0.000 2.252 363 I HA -0.169 4.002 4.170 0.001 0.000 0.245 363 I C 2.563 178.772 176.117 0.153 0.000 1.102 363 I CA 1.824 63.266 61.300 0.237 0.000 1.385 363 I CB -0.617 37.501 38.000 0.196 0.000 1.064 363 I HN 0.450 nan 8.210 nan 0.000 0.414 364 E N 0.321 120.599 120.200 0.129 0.000 2.204 364 E HA -0.136 4.214 4.350 0.001 0.000 0.194 364 E C 2.151 178.806 176.600 0.091 0.000 0.989 364 E CA 1.092 57.547 56.400 0.092 0.000 0.824 364 E CB -0.020 29.726 29.700 0.078 0.000 0.756 364 E HN 0.368 nan 8.360 nan 0.000 0.477 365 S N -0.727 115.054 115.700 0.134 0.000 2.515 365 S HA 0.032 4.502 4.470 0.001 0.000 0.231 365 S C 1.369 176.029 174.600 0.100 0.000 0.987 365 S CA 0.710 59.007 58.200 0.163 0.000 0.936 365 S CB 0.500 63.852 63.200 0.253 0.000 0.766 365 S HN 0.525 nan 8.310 nan 0.000 0.528 366 G N 0.114 108.941 108.800 0.046 0.000 2.154 366 G HA2 -0.197 3.764 3.960 0.001 0.000 0.186 366 G HA3 -0.197 3.764 3.960 0.001 0.000 0.186 366 G C -0.392 174.332 174.900 -0.294 0.000 1.000 366 G CA -0.622 44.389 45.100 -0.149 0.000 0.664 366 G HN 0.457 nan 8.290 nan 0.000 0.513 367 Y N 0.796 121.163 120.300 0.113 0.000 2.345 367 Y HA 0.762 5.312 4.550 -0.001 0.000 0.331 367 Y C 0.625 176.684 175.900 0.266 0.000 0.959 367 Y CA -0.548 57.645 58.100 0.155 0.000 1.204 367 Y CB 1.288 39.827 38.460 0.131 0.000 1.135 367 Y HN 0.471 nan 8.280 nan 0.000 0.477 368 M N 0.138 119.918 119.600 0.300 0.000 2.833 368 M HA 0.589 5.069 4.480 0.001 0.000 0.270 368 M C -1.097 175.195 176.300 -0.014 0.000 1.209 368 M CA -0.992 54.382 55.300 0.123 0.000 0.826 368 M CB 1.991 34.611 32.600 0.034 0.000 1.657 368 M HN 0.423 nan 8.290 nan 0.000 0.492 369 T N -0.906 113.497 114.554 -0.252 0.000 2.868 369 T HA 0.410 4.760 4.350 0.001 0.000 0.292 369 T C 1.274 175.930 174.700 -0.074 0.000 1.028 369 T CA -0.017 61.989 62.100 -0.158 0.000 1.059 369 T CB 0.916 69.637 68.868 -0.245 0.000 0.991 369 T HN 0.951 nan 8.240 nan 0.000 0.531 370 G N 1.695 110.477 108.800 -0.029 0.000 2.547 370 G HA2 -0.361 3.600 3.960 0.001 0.000 0.221 370 G HA3 -0.361 3.600 3.960 0.001 0.000 0.221 370 G C 1.278 176.172 174.900 -0.009 0.000 1.140 370 G CA 1.260 46.355 45.100 -0.008 0.000 0.760 370 G HN 0.989 nan 8.290 nan 0.000 0.583 371 D N 0.779 121.170 120.400 -0.015 0.000 2.149 371 D HA -0.125 4.516 4.640 0.001 0.000 0.198 371 D C 2.461 178.747 176.300 -0.023 0.000 0.990 371 D CA 0.843 54.834 54.000 -0.016 0.000 0.839 371 D CB -0.665 40.120 40.800 -0.025 0.000 0.948 371 D HN 0.433 nan 8.370 nan 0.000 0.460 372 L N 0.233 121.432 121.223 -0.040 0.000 2.162 372 L HA 0.107 4.447 4.340 0.001 0.000 0.205 372 L C 2.809 179.669 176.870 -0.016 0.000 1.086 372 L CA 0.831 55.653 54.840 -0.030 0.000 0.778 372 L CB -0.442 41.588 42.059 -0.049 0.000 0.928 372 L HN 0.045 nan 8.230 nan 0.000 0.446 373 A N 0.099 122.907 122.820 -0.020 0.000 2.067 373 A HA -0.160 4.160 4.320 0.001 0.000 0.219 373 A C 2.313 179.891 177.584 -0.010 0.000 1.158 373 A CA 1.062 53.090 52.037 -0.014 0.000 0.661 373 A CB -0.429 18.563 19.000 -0.013 0.000 0.801 373 A HN 0.297 nan 8.150 nan 0.000 0.452 374 R N -0.470 120.025 120.500 -0.008 0.000 2.189 374 R HA -0.022 4.319 4.340 0.001 0.000 0.223 374 R C 1.447 177.743 176.300 -0.006 0.000 1.092 374 R CA 1.575 57.672 56.100 -0.006 0.000 0.989 374 R CB -0.269 30.029 30.300 -0.003 0.000 0.876 374 R HN 0.838 nan 8.270 nan 0.000 0.457 375 I N -3.314 117.253 120.570 -0.005 0.000 4.338 375 I HA 0.215 4.386 4.170 0.001 0.000 0.329 375 I C 0.571 176.689 176.117 0.002 0.000 1.378 375 I CA -0.754 60.544 61.300 -0.003 0.000 1.170 375 I CB 0.116 38.115 38.000 -0.000 0.000 1.206 375 I HN -0.095 nan 8.210 nan 0.000 0.432 376 C N 0.716 120.017 119.300 0.002 0.000 2.520 376 C HA 0.706 5.166 4.460 0.001 0.000 0.376 376 C C 0.208 175.199 174.990 0.002 0.000 1.268 376 C CA -0.279 58.743 59.018 0.007 0.000 2.414 376 C CB 0.845 28.588 27.740 0.006 0.000 2.521 376 C HN 0.620 nan 8.230 nan 0.000 0.618 377 E N 2.273 122.477 120.200 0.007 0.000 2.287 377 E HA 0.515 4.865 4.350 0.001 0.000 0.274 377 E C -2.612 173.993 176.600 0.007 0.000 0.896 377 E CA -1.102 55.300 56.400 0.003 0.000 0.788 377 E CB 2.050 31.752 29.700 0.003 0.000 1.244 377 E HN 0.760 nan 8.360 nan 0.000 0.408 378 P HA 0.186 nan 4.420 nan 0.000 0.275 378 P C -0.559 176.734 177.300 -0.013 0.000 1.266 378 P CA -0.440 62.657 63.100 -0.005 0.000 0.793 378 P CB 0.440 32.136 31.700 -0.006 0.000 1.074 379 A N 0.384 123.194 122.820 -0.018 0.000 2.561 379 A HA 0.348 4.668 4.320 0.001 0.000 0.234 379 A C 0.850 178.408 177.584 -0.043 0.000 1.055 379 A CA 0.259 52.280 52.037 -0.026 0.000 0.756 379 A CB -0.946 18.040 19.000 -0.025 0.000 0.986 379 A HN 0.697 nan 8.150 nan 0.000 0.505 380 A N 2.067 124.858 122.820 -0.048 0.000 2.555 380 A HA 0.297 4.617 4.320 0.001 0.000 0.233 380 A C 1.172 178.679 177.584 -0.128 0.000 1.060 380 A CA 0.312 52.299 52.037 -0.083 0.000 0.759 380 A CB -0.194 18.769 19.000 -0.061 0.000 0.995 380 A HN 0.803 nan 8.150 nan 0.000 0.506 381 I N 0.237 120.664 120.570 -0.239 0.000 2.233 381 I HA -0.012 4.158 4.170 0.001 0.000 0.243 381 I C 1.254 177.219 176.117 -0.253 0.000 1.093 381 I CA 1.349 62.470 61.300 -0.297 0.000 1.380 381 I CB -0.009 37.693 38.000 -0.496 0.000 1.067 381 I HN 0.661 nan 8.210 nan 0.000 0.413 382 K N 0.781 120.997 120.400 -0.306 0.000 2.535 382 K HA 0.386 4.706 4.320 0.001 0.000 0.250 382 K C -1.338 175.268 176.600 0.009 0.000 0.948 382 K CA -0.463 55.778 56.287 -0.077 0.000 0.796 382 K CB 2.300 34.845 32.500 0.075 0.000 1.216 382 K HN -0.244 nan 8.250 nan 0.000 0.432 383 V N 5.880 125.814 119.914 0.033 0.000 2.455 383 V HA 0.247 4.368 4.120 0.001 0.000 0.273 383 V C 0.086 176.241 176.094 0.101 0.000 1.045 383 V CA -0.411 61.922 62.300 0.055 0.000 0.976 383 V CB 0.573 32.413 31.823 0.027 0.000 0.993 383 V HN 0.606 nan 8.190 nan 0.000 0.475 384 L N 4.638 125.950 121.223 0.147 0.000 2.309 384 L HA 0.503 4.843 4.340 0.001 0.000 0.282 384 L C 0.226 177.178 176.870 0.136 0.000 1.036 384 L CA -0.948 54.002 54.840 0.184 0.000 0.806 384 L CB 1.719 43.964 42.059 0.310 0.000 1.220 384 L HN 0.751 nan 8.230 nan 0.000 0.429 385 D N 0.608 121.079 120.400 0.118 0.000 2.363 385 D HA 0.031 4.672 4.640 0.001 0.000 0.240 385 D C 0.896 177.284 176.300 0.147 0.000 1.236 385 D CA -0.399 53.658 54.000 0.095 0.000 0.927 385 D CB 0.757 41.600 40.800 0.071 0.000 1.150 385 D HN 0.394 nan 8.370 nan 0.000 0.458 386 S N -0.236 115.540 115.700 0.127 0.000 2.374 386 S HA -0.153 4.318 4.470 0.001 0.000 0.227 386 S C 1.878 176.614 174.600 0.226 0.000 1.037 386 S CA 0.990 59.294 58.200 0.173 0.000 1.024 386 S CB -0.482 62.809 63.200 0.150 0.000 0.861 386 S HN 0.520 nan 8.310 nan 0.000 0.456 387 I N 1.114 121.792 120.570 0.179 0.000 2.406 387 I HA -0.085 4.086 4.170 0.001 0.000 0.249 387 I C 2.455 178.658 176.117 0.143 0.000 1.122 387 I CA 0.874 62.270 61.300 0.160 0.000 1.431 387 I CB -0.330 37.759 38.000 0.149 0.000 1.087 387 I HN 0.273 nan 8.210 nan 0.000 0.424 388 E N 0.635 120.922 120.200 0.145 0.000 2.118 388 E HA -0.268 4.082 4.350 0.001 0.000 0.195 388 E C 2.034 178.725 176.600 0.152 0.000 0.992 388 E CA 1.493 57.970 56.400 0.129 0.000 0.804 388 E CB -0.168 29.613 29.700 0.135 0.000 0.741 388 E HN 0.394 nan 8.360 nan 0.000 0.458 389 F N 1.285 121.279 119.950 0.073 0.000 2.075 389 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 389 F C 2.021 177.861 175.800 0.066 0.000 1.113 389 F CA 1.374 59.420 58.000 0.077 0.000 1.218 389 F CB -0.147 38.907 39.000 0.089 0.000 0.984 389 F HN -0.094 nan 8.300 nan 0.000 0.472 390 I N 0.170 120.804 120.570 0.107 0.000 2.208 390 I HA -0.319 3.851 4.170 0.001 0.000 0.245 390 I C 1.976 178.062 176.117 -0.052 0.000 1.097 390 I CA 1.591 62.894 61.300 0.006 0.000 1.363 390 I CB -0.619 37.441 38.000 0.100 0.000 1.051 390 I HN 0.100 nan 8.210 nan 0.000 0.413 391 D N 0.389 120.785 120.400 -0.008 0.000 2.144 391 D HA -0.210 4.430 4.640 0.001 0.000 0.199 391 D C 2.035 178.297 176.300 -0.064 0.000 0.984 391 D CA 1.099 55.089 54.000 -0.016 0.000 0.834 391 D CB -0.194 40.615 40.800 0.014 0.000 0.955 391 D HN 0.277 nan 8.370 nan 0.000 0.465 392 E N 0.672 120.808 120.200 -0.107 0.000 2.077 392 E HA -0.117 4.233 4.350 0.001 0.000 0.193 392 E C 2.149 178.622 176.600 -0.212 0.000 0.989 392 E CA 0.841 57.141 56.400 -0.167 0.000 0.800 392 E CB -0.401 29.184 29.700 -0.191 0.000 0.746 392 E HN 0.256 nan 8.360 nan 0.000 0.452 393 L N -0.475 120.575 121.223 -0.288 0.000 2.083 393 L HA -0.050 4.290 4.340 0.001 0.000 0.209 393 L C 2.484 179.276 176.870 -0.131 0.000 1.083 393 L CA 1.156 55.843 54.840 -0.255 0.000 0.752 393 L CB -0.862 41.017 42.059 -0.299 0.000 0.899 393 L HN 0.338 nan 8.230 nan 0.000 0.433 394 G N 0.247 109.002 108.800 -0.075 0.000 2.446 394 G HA2 -0.322 3.638 3.960 0.001 0.000 0.217 394 G HA3 -0.322 3.638 3.960 0.001 0.000 0.217 394 G C 1.670 176.579 174.900 0.014 0.000 1.168 394 G CA 0.975 46.086 45.100 0.017 0.000 0.771 394 G HN 0.318 nan 8.290 nan 0.000 0.551 395 K N 0.384 120.763 120.400 -0.036 0.000 2.057 395 K HA -0.088 4.232 4.320 0.001 0.000 0.207 395 K C 2.672 179.244 176.600 -0.048 0.000 1.049 395 K CA 1.085 57.349 56.287 -0.039 0.000 0.931 395 K CB -0.192 32.269 32.500 -0.066 0.000 0.714 395 K HN 0.227 nan 8.250 nan 0.000 0.440 396 R N 0.433 120.882 120.500 -0.086 0.000 2.081 396 R HA -0.074 4.266 4.340 0.001 0.000 0.235 396 R C 2.487 178.736 176.300 -0.084 0.000 1.131 396 R CA 1.452 57.494 56.100 -0.097 0.000 0.960 396 R CB -0.381 29.840 30.300 -0.131 0.000 0.856 396 R HN 0.219 nan 8.270 nan 0.000 0.436 397 L N 0.656 121.828 121.223 -0.085 0.000 2.046 397 L HA -0.226 4.114 4.340 0.001 0.000 0.208 397 L C 2.590 179.468 176.870 0.013 0.000 1.077 397 L CA 1.190 55.957 54.840 -0.121 0.000 0.747 397 L CB -0.338 41.614 42.059 -0.178 0.000 0.896 397 L HN 0.216 nan 8.230 nan 0.000 0.432 398 Q N -0.634 119.225 119.800 0.098 0.000 2.123 398 Q HA -0.229 4.111 4.340 0.001 0.000 0.199 398 Q C 2.139 178.168 176.000 0.048 0.000 0.966 398 Q CA 1.178 57.053 55.803 0.122 0.000 0.845 398 Q CB -0.285 28.509 28.738 0.094 0.000 0.907 398 Q HN 0.387 nan 8.270 nan 0.000 0.439 399 Q N 0.760 120.565 119.800 0.007 0.000 2.181 399 Q HA -0.062 4.279 4.340 0.001 0.000 0.205 399 Q C 1.573 177.564 176.000 -0.015 0.000 0.980 399 Q CA 1.100 56.896 55.803 -0.012 0.000 0.862 399 Q CB -0.121 28.597 28.738 -0.034 0.000 0.905 399 Q HN 0.353 nan 8.270 nan 0.000 0.429 400 L N -0.125 121.084 121.223 -0.025 0.000 2.592 400 L HA 0.132 4.473 4.340 0.001 0.000 0.227 400 L C 0.385 177.249 176.870 -0.011 0.000 1.127 400 L CA 0.015 54.835 54.840 -0.034 0.000 0.884 400 L CB -0.167 41.848 42.059 -0.074 0.000 1.065 400 L HN 0.266 nan 8.230 nan 0.000 0.457 401 N N 0.793 119.507 118.700 0.024 0.000 2.740 401 N HA -0.177 4.563 4.740 0.001 0.000 0.248 401 N C 0.096 175.654 175.510 0.080 0.000 1.062 401 N CA 0.564 53.648 53.050 0.056 0.000 0.704 401 N CB -0.439 38.067 38.487 0.032 0.000 0.968 401 N HN 0.134 nan 8.380 nan 0.000 0.547 402 K N 0.000 120.452 120.400 0.087 0.000 2.780 402 K HA 0.000 4.320 4.320 0.001 0.000 0.191 402 K CA 0.000 56.339 56.287 0.087 0.000 0.838 402 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543