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 2x54_1_W DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 2.760 122.620 119.914 -0.089 0.000 3.083 2 V HA 0.611 4.731 4.120 0.001 0.000 0.306 2 V C 0.741 176.756 176.094 -0.132 0.000 1.077 2 V CA -0.780 61.467 62.300 -0.088 0.000 1.073 2 V CB 1.133 32.925 31.823 -0.052 0.000 1.081 2 V HN 0.840 nan 8.190 nan 0.000 0.474 3 R N 2.408 122.824 120.500 -0.141 0.000 2.537 3 R HA 0.158 4.499 4.340 0.001 0.000 0.280 3 R C -0.854 175.315 176.300 -0.218 0.000 1.058 3 R CA 0.032 56.010 56.100 -0.204 0.000 1.057 3 R CB 0.549 30.747 30.300 -0.170 0.000 0.973 3 R HN 0.761 nan 8.270 nan 0.000 0.438 4 Q N 3.758 123.419 119.800 -0.232 0.000 2.340 4 Q HA 0.283 4.624 4.340 0.001 0.000 0.268 4 Q C -1.286 174.650 176.000 -0.106 0.000 1.031 4 Q CA -0.647 55.065 55.803 -0.152 0.000 0.804 4 Q CB 2.023 30.706 28.738 -0.091 0.000 1.286 4 Q HN 0.488 nan 8.270 nan 0.000 0.448 5 Y N 1.207 121.509 120.300 0.004 0.000 2.447 5 Y HA 0.349 4.899 4.550 0.001 0.000 0.325 5 Y C -0.121 175.733 175.900 -0.076 0.000 0.976 5 Y CA -0.811 57.283 58.100 -0.009 0.000 1.280 5 Y CB 1.193 39.624 38.460 -0.049 0.000 1.104 5 Y HN 0.282 nan 8.280 nan 0.000 0.486 6 K N 3.139 123.630 120.400 0.152 0.000 2.098 6 K HA 0.596 4.917 4.320 0.001 0.000 0.258 6 K C -0.905 175.681 176.600 -0.024 0.000 0.973 6 K CA -0.450 55.836 56.287 -0.001 0.000 0.898 6 K CB 1.374 33.856 32.500 -0.031 0.000 1.057 6 K HN 0.419 nan 8.250 nan 0.000 0.447 7 I N 3.725 124.220 120.570 -0.126 0.000 2.420 7 I HA 0.168 4.338 4.170 0.001 0.000 0.282 7 I C -0.585 175.503 176.117 -0.048 0.000 1.019 7 I CA -0.438 60.841 61.300 -0.036 0.000 1.130 7 I CB 0.831 38.809 38.000 -0.037 0.000 1.262 7 I HN 0.578 nan 8.210 nan 0.000 0.454 8 H N 4.461 123.590 119.070 0.098 0.000 2.473 8 H HA 0.239 4.796 4.556 0.001 0.000 0.327 8 H C 1.061 176.400 175.328 0.019 0.000 1.105 8 H CA -0.143 55.946 56.048 0.069 0.000 1.280 8 H CB 1.894 31.673 29.762 0.029 0.000 1.450 8 H HN 0.572 nan 8.280 nan 0.000 0.492 9 T N 0.079 114.705 114.554 0.120 0.000 2.698 9 T HA -0.155 4.195 4.350 0.001 0.000 0.260 9 T C 0.878 175.526 174.700 -0.086 0.000 1.044 9 T CA 0.709 62.821 62.100 0.020 0.000 1.149 9 T CB 0.023 68.922 68.868 0.052 0.000 0.864 9 T HN 0.414 nan 8.240 nan 0.000 0.419 10 N N 0.644 119.309 118.700 -0.058 0.000 2.690 10 N HA 0.342 5.083 4.740 0.001 0.000 0.255 10 N C -1.127 174.316 175.510 -0.111 0.000 1.195 10 N CA -0.431 52.541 53.050 -0.130 0.000 0.790 10 N CB 0.268 38.690 38.487 -0.110 0.000 1.216 10 N HN 0.416 nan 8.380 nan 0.000 0.528 11 L N 2.138 123.262 121.223 -0.165 0.000 2.483 11 L HA 0.113 4.453 4.340 0.001 0.000 0.276 11 L C 0.313 176.987 176.870 -0.327 0.000 1.213 11 L CA 1.013 55.660 54.840 -0.322 0.000 0.843 11 L CB 0.398 42.145 42.059 -0.519 0.000 1.107 11 L HN 0.882 nan 8.230 nan 0.000 0.487 12 D N 0.044 120.233 120.400 -0.351 0.000 3.006 12 D HA -0.131 4.510 4.640 0.001 0.000 0.205 12 D C -0.191 176.066 176.300 -0.071 0.000 1.075 12 D CA 1.074 54.969 54.000 -0.175 0.000 1.000 12 D CB -1.686 39.046 40.800 -0.113 0.000 1.097 12 D HN 0.754 nan 8.370 nan 0.000 0.426 13 G N -1.633 107.119 108.800 -0.081 0.000 2.453 13 G HA2 0.519 4.479 3.960 0.001 0.000 0.323 13 G HA3 0.519 4.479 3.960 0.001 0.000 0.323 13 G C 1.098 175.979 174.900 -0.032 0.000 1.198 13 G CA -0.007 45.065 45.100 -0.047 0.000 0.959 13 G HN 0.428 nan 8.290 nan 0.000 0.482 14 T N -1.564 112.974 114.554 -0.027 0.000 2.833 14 T HA -0.159 4.191 4.350 0.001 0.000 0.269 14 T C 1.168 175.862 174.700 -0.010 0.000 1.054 14 T CA 1.708 63.794 62.100 -0.023 0.000 1.135 14 T CB -0.259 68.590 68.868 -0.032 0.000 0.869 14 T HN 0.549 nan 8.240 nan 0.000 0.466 15 D N 0.739 121.136 120.400 -0.005 0.000 2.690 15 D HA 0.253 4.894 4.640 0.001 0.000 0.236 15 D C -0.316 175.985 176.300 0.002 0.000 1.218 15 D CA -0.616 53.385 54.000 0.002 0.000 0.829 15 D CB -0.314 40.491 40.800 0.008 0.000 1.009 15 D HN 0.197 nan 8.370 nan 0.000 0.482 16 D N 1.114 121.517 120.400 0.005 0.000 2.302 16 D HA 0.237 4.877 4.640 0.001 0.000 0.248 16 D C -0.662 175.657 176.300 0.032 0.000 1.094 16 D CA -0.269 53.747 54.000 0.027 0.000 0.897 16 D CB 0.919 41.747 40.800 0.046 0.000 1.200 16 D HN 0.116 nan 8.370 nan 0.000 0.429 17 K N 2.666 123.096 120.400 0.049 0.000 2.507 17 K HA 0.459 4.780 4.320 0.001 0.000 0.252 17 K C -1.651 174.959 176.600 0.017 0.000 0.943 17 K CA -0.821 55.474 56.287 0.014 0.000 0.808 17 K CB 1.330 33.862 32.500 0.052 0.000 1.142 17 K HN 0.197 nan 8.250 nan 0.000 0.426 18 V N 3.850 123.699 119.914 -0.109 0.000 2.435 18 V HA 0.457 4.577 4.120 0.001 0.000 0.290 18 V C -1.058 174.894 176.094 -0.236 0.000 1.030 18 V CA -0.769 61.422 62.300 -0.183 0.000 0.881 18 V CB 0.949 32.638 31.823 -0.225 0.000 0.983 18 V HN 0.703 nan 8.190 nan 0.000 0.445 19 W N 2.005 123.194 121.300 -0.186 0.000 2.417 19 W HA 0.455 5.115 4.660 0.001 0.000 0.315 19 W C -0.071 176.309 176.519 -0.232 0.000 1.045 19 W CA -0.469 56.782 57.345 -0.158 0.000 1.221 19 W CB 1.257 30.683 29.460 -0.058 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.900 123.277 120.400 -0.038 0.000 2.411 20 D HA 0.091 4.731 4.640 0.001 0.000 0.225 20 D C 0.919 177.137 176.300 -0.136 0.000 1.156 20 D CA 0.024 53.970 54.000 -0.090 0.000 0.874 20 D CB 1.456 42.198 40.800 -0.096 0.000 1.034 20 D HN 0.326 nan 8.370 nan 0.000 0.502 21 V N 1.550 121.334 119.914 -0.217 0.000 3.623 21 V HA 0.075 4.195 4.120 0.001 0.000 0.271 21 V C 1.365 177.332 176.094 -0.213 0.000 1.248 21 V CA 0.503 62.590 62.300 -0.355 0.000 1.156 21 V CB -0.058 31.246 31.823 -0.864 0.000 0.870 21 V HN 0.357 nan 8.190 nan 0.000 0.453 22 T N 0.462 114.941 114.554 -0.125 0.000 3.034 22 T HA 0.174 4.524 4.350 0.001 0.000 0.248 22 T C 1.570 176.197 174.700 -0.122 0.000 1.040 22 T CA 0.842 62.878 62.100 -0.106 0.000 1.107 22 T CB -0.020 68.816 68.868 -0.054 0.000 0.932 22 T HN 0.500 nan 8.240 nan 0.000 0.474 23 N N 0.443 119.071 118.700 -0.119 0.000 2.503 23 N HA 0.190 4.931 4.740 0.001 0.000 0.210 23 N C 1.260 176.685 175.510 -0.142 0.000 1.077 23 N CA 0.201 53.175 53.050 -0.126 0.000 0.855 23 N CB 0.133 38.561 38.487 -0.097 0.000 1.323 23 N HN 0.332 nan 8.380 nan 0.000 0.452 24 G N 1.480 110.210 108.800 -0.117 0.000 2.583 24 G HA2 0.008 3.968 3.960 0.001 0.000 0.275 24 G HA3 0.008 3.968 3.960 0.001 0.000 0.275 24 G C 1.024 175.900 174.900 -0.041 0.000 1.342 24 G CA -0.142 44.907 45.100 -0.086 0.000 1.030 24 G HN -0.041 nan 8.290 nan 0.000 0.520 25 K N -1.372 119.049 120.400 0.035 0.000 2.097 25 K HA -0.019 4.301 4.320 0.001 0.000 0.205 25 K C 0.885 177.632 176.600 0.246 0.000 1.050 25 K CA 0.455 56.837 56.287 0.159 0.000 0.938 25 K CB -0.314 32.267 32.500 0.135 0.000 0.718 25 K HN 0.119 nan 8.250 nan 0.000 0.442 26 V N 2.945 122.918 119.914 0.098 0.000 2.348 26 V HA 0.147 4.268 4.120 0.001 0.000 0.270 26 V C -0.201 175.789 176.094 -0.175 0.000 1.037 26 V CA -0.403 61.837 62.300 -0.100 0.000 0.872 26 V CB 0.836 32.388 31.823 -0.453 0.000 1.002 26 V HN 0.157 nan 8.190 nan 0.000 0.464 27 R N 4.747 125.251 120.500 0.007 0.000 2.637 27 R HA 0.543 4.883 4.340 0.001 0.000 0.291 27 R C -1.343 174.959 176.300 0.004 0.000 0.963 27 R CA -0.692 55.361 56.100 -0.079 0.000 0.901 27 R CB 2.024 32.316 30.300 -0.014 0.000 1.160 27 R HN 0.428 nan 8.270 nan 0.000 0.457 28 F N 2.445 122.194 119.950 -0.336 0.000 2.408 28 F HA 0.420 4.947 4.527 0.001 0.000 0.344 28 F C -0.213 175.480 175.800 -0.178 0.000 1.112 28 F CA -0.966 56.897 58.000 -0.228 0.000 1.096 28 F CB 0.720 39.376 39.000 -0.574 0.000 1.129 28 F HN 0.360 nan 8.300 nan 0.000 0.486 29 Y N -0.342 120.228 120.300 0.449 0.000 2.581 29 Y HA 0.299 4.850 4.550 0.001 0.000 0.345 29 Y C -0.226 175.871 175.900 0.328 0.000 1.036 29 Y CA -1.518 56.803 58.100 0.369 0.000 1.042 29 Y CB 1.358 39.975 38.460 0.261 0.000 1.289 29 Y HN 0.511 nan 8.280 nan 0.000 0.471 30 Q N 1.455 121.516 119.800 0.434 0.000 2.434 30 Q HA -0.176 4.164 4.340 0.001 0.000 0.366 30 Q C -2.542 173.503 176.000 0.075 0.000 1.398 30 Q CA -0.238 55.701 55.803 0.227 0.000 1.074 30 Q CB -0.957 27.873 28.738 0.154 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.077 nan 4.420 nan 0.000 0.268 31 P C 0.722 177.881 177.300 -0.236 0.000 1.204 31 P CA 0.515 63.355 63.100 -0.433 0.000 0.768 31 P CB 1.356 32.866 31.700 -0.316 0.000 0.842 32 S N 2.823 118.347 115.700 -0.294 0.000 2.354 32 S HA -0.149 4.321 4.470 0.001 0.000 0.219 32 S C 0.789 175.343 174.600 -0.076 0.000 1.035 32 S CA 1.027 59.142 58.200 -0.143 0.000 1.037 32 S CB -0.610 62.506 63.200 -0.140 0.000 0.956 32 S HN 0.594 nan 8.310 nan 0.000 0.428 33 N N -0.560 118.092 118.700 -0.080 0.000 2.369 33 N HA 0.461 5.201 4.740 0.001 0.000 0.287 33 N C -0.629 174.903 175.510 0.038 0.000 1.067 33 N CA -0.451 52.603 53.050 0.007 0.000 0.888 33 N CB 1.668 40.169 38.487 0.024 0.000 1.616 33 N HN 0.242 nan 8.380 nan 0.000 0.482 34 L N 1.094 122.398 121.223 0.135 0.000 2.766 34 L HA 0.471 4.812 4.340 0.001 0.000 0.242 34 L C 1.547 178.622 176.870 0.341 0.000 1.136 34 L CA -0.155 54.836 54.840 0.251 0.000 0.933 34 L CB 0.251 42.469 42.059 0.265 0.000 1.241 34 L HN 0.559 nan 8.230 nan 0.000 0.522 35 G N 0.844 109.845 108.800 0.335 0.000 2.580 35 G HA2 0.483 4.444 3.960 0.001 0.000 0.225 35 G HA3 0.483 4.444 3.960 0.001 0.000 0.225 35 G C -0.563 174.547 174.900 0.350 0.000 1.521 35 G CA -0.066 45.331 45.100 0.496 0.000 1.068 35 G HN 0.031 nan 8.290 nan 0.000 0.564 36 L N -3.757 117.619 121.223 0.254 0.000 2.540 36 L HA 0.676 5.016 4.340 0.001 0.000 0.256 36 L C -0.981 175.935 176.870 0.077 0.000 1.001 36 L CA -1.091 53.838 54.840 0.149 0.000 0.843 36 L CB 1.681 43.843 42.059 0.172 0.000 1.436 36 L HN 0.484 nan 8.230 nan 0.000 0.410 37 Q N 0.155 119.983 119.800 0.047 0.000 2.345 37 Q HA 0.844 5.184 4.340 0.001 0.000 0.268 37 Q C -0.976 175.036 176.000 0.020 0.000 1.054 37 Q CA -0.747 55.071 55.803 0.026 0.000 0.835 37 Q CB 2.358 31.108 28.738 0.019 0.000 1.339 37 Q HN 0.740 nan 8.270 nan 0.000 0.447 38 S N 0.589 116.297 115.700 0.013 0.000 2.547 38 S HA 0.499 4.970 4.470 0.001 0.000 0.281 38 S C -1.346 173.261 174.600 0.010 0.000 1.118 38 S CA -0.543 57.664 58.200 0.012 0.000 0.947 38 S CB 1.733 64.939 63.200 0.010 0.000 1.053 38 S HN 0.532 nan 8.310 nan 0.000 0.482 39 T N 3.654 118.215 114.554 0.012 0.000 2.874 39 T HA 0.373 4.723 4.350 0.001 0.000 0.321 39 T C 0.597 175.308 174.700 0.018 0.000 1.075 39 T CA -0.644 61.464 62.100 0.014 0.000 0.966 39 T CB -0.258 68.618 68.868 0.013 0.000 1.001 39 T HN 0.677 nan 8.240 nan 0.000 0.476 40 N N 4.216 122.929 118.700 0.021 0.000 2.467 40 N HA -0.037 4.703 4.740 0.001 0.000 0.184 40 N C -0.011 175.523 175.510 0.040 0.000 1.106 40 N CA 0.011 53.076 53.050 0.026 0.000 0.892 40 N CB -0.006 38.493 38.487 0.020 0.000 0.969 40 N HN 0.682 nan 8.380 nan 0.000 0.454 41 N N 0.910 119.638 118.700 0.046 0.000 2.725 41 N HA -0.184 4.557 4.740 0.001 0.000 0.251 41 N C -0.708 174.867 175.510 0.109 0.000 1.031 41 N CA 0.562 53.653 53.050 0.068 0.000 0.720 41 N CB -1.810 36.711 38.487 0.058 0.000 0.930 41 N HN 0.407 nan 8.380 nan 0.000 0.543 42 I N 1.052 121.677 120.570 0.092 0.000 2.363 42 I HA 0.128 4.298 4.170 0.001 0.000 0.292 42 I C 0.913 177.117 176.117 0.145 0.000 1.075 42 I CA -0.406 60.949 61.300 0.092 0.000 1.333 42 I CB 0.283 38.301 38.000 0.031 0.000 1.415 42 I HN 0.178 nan 8.210 nan 0.000 0.502 43 W N 7.869 129.168 121.300 -0.002 0.000 2.520 43 W HA 0.541 5.201 4.660 0.001 0.000 0.323 43 W C -1.619 174.900 176.519 -0.001 0.000 1.062 43 W CA -0.868 56.476 57.345 -0.001 0.000 1.215 43 W CB 0.981 30.440 29.460 -0.001 0.000 1.340 43 W HN 0.491 nan 8.180 nan 0.000 0.516 44 Q N 3.235 122.745 119.800 -0.483 0.000 2.333 44 Q HA 0.313 4.654 4.340 0.001 0.000 0.267 44 Q C -0.802 174.673 176.000 -0.876 0.000 1.012 44 Q CA -0.567 54.835 55.803 -0.669 0.000 0.824 44 Q CB 2.519 31.084 28.738 -0.287 0.000 1.290 44 Q HN 0.429 nan 8.270 nan 0.000 0.449 45 S N 2.402 117.545 115.700 -0.928 0.000 2.456 45 S HA 0.226 4.697 4.470 0.001 0.000 0.316 45 S C -0.049 174.388 174.600 -0.272 0.000 1.089 45 S CA -0.360 57.488 58.200 -0.585 0.000 1.101 45 S CB 0.207 63.097 63.200 -0.517 0.000 0.995 45 S HN 0.827 nan 8.310 nan 0.000 0.468 46 N N 3.531 122.143 118.700 -0.147 0.000 2.714 46 N HA -0.218 4.522 4.740 0.001 0.000 0.252 46 N C 0.896 176.349 175.510 -0.095 0.000 1.014 46 N CA 1.719 54.717 53.050 -0.087 0.000 0.735 46 N CB -1.160 37.295 38.487 -0.053 0.000 0.924 46 N HN 1.299 nan 8.380 nan 0.000 0.540 47 G N -1.618 107.114 108.800 -0.113 0.000 2.304 47 G HA2 -0.335 3.625 3.960 0.001 0.000 0.252 47 G HA3 -0.335 3.625 3.960 0.001 0.000 0.252 47 G C 0.288 175.117 174.900 -0.119 0.000 1.014 47 G CA 0.411 45.452 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.047 122.528 120.570 -0.149 0.000 2.474 48 I HA 0.543 4.713 4.170 0.001 0.000 0.287 48 I C 1.101 177.081 176.117 -0.228 0.000 1.048 48 I CA 0.244 61.452 61.300 -0.154 0.000 1.383 48 I CB 1.416 39.336 38.000 -0.133 0.000 1.412 48 I HN 0.195 nan 8.210 nan 0.000 0.531 49 G N 5.464 114.157 108.800 -0.180 0.000 2.335 49 G HA2 0.591 4.551 3.960 0.001 0.000 0.316 49 G HA3 0.591 4.551 3.960 0.001 0.000 0.316 49 G C -0.852 173.946 174.900 -0.170 0.000 1.129 49 G CA -0.373 44.608 45.100 -0.198 0.000 0.899 49 G HN 0.383 nan 8.290 nan 0.000 0.448 50 V N 4.043 123.823 119.914 -0.222 0.000 2.459 50 V HA 0.494 4.615 4.120 0.001 0.000 0.295 50 V C 0.142 176.245 176.094 0.014 0.000 1.029 50 V CA -0.729 61.518 62.300 -0.088 0.000 0.874 50 V CB 1.700 33.487 31.823 -0.059 0.000 0.985 50 V HN 0.825 nan 8.190 nan 0.000 0.438 51 M N 3.760 123.386 119.600 0.044 0.000 2.205 51 M HA 0.599 5.080 4.480 0.001 0.000 0.344 51 M C 0.757 177.106 176.300 0.081 0.000 1.085 51 M CA -0.210 55.125 55.300 0.059 0.000 1.001 51 M CB 1.496 34.113 32.600 0.028 0.000 1.626 51 M HN 0.807 nan 8.290 nan 0.000 0.442 52 G N 2.272 111.127 108.800 0.091 0.000 3.022 52 G HA2 0.296 4.256 3.960 0.001 0.000 0.157 52 G HA3 0.296 4.256 3.960 0.001 0.000 0.157 52 G C -0.489 174.439 174.900 0.047 0.000 1.691 52 G CA 0.101 45.246 45.100 0.075 0.000 1.079 52 G HN 0.702 nan 8.290 nan 0.000 0.549 53 T N -1.173 113.403 114.554 0.036 0.000 2.807 53 T HA 0.559 4.909 4.350 0.001 0.000 0.279 53 T C -0.102 174.612 174.700 0.023 0.000 0.993 53 T CA -0.825 61.291 62.100 0.026 0.000 0.970 53 T CB 1.730 70.609 68.868 0.020 0.000 0.950 53 T HN 0.678 nan 8.240 nan 0.000 0.441 54 R N 1.826 122.338 120.500 0.020 0.000 2.248 54 R HA 0.372 4.713 4.340 0.001 0.000 0.328 54 R C -0.947 175.361 176.300 0.013 0.000 1.067 54 R CA -0.516 55.594 56.100 0.017 0.000 0.924 54 R CB -0.026 30.283 30.300 0.015 0.000 1.013 54 R HN 0.626 nan 8.270 nan 0.000 0.454 55 S N 5.004 120.711 115.700 0.012 0.000 2.415 55 S HA 0.265 4.736 4.470 0.001 0.000 0.313 55 S C 0.243 174.847 174.600 0.007 0.000 1.067 55 S CA -0.882 57.322 58.200 0.007 0.000 1.099 55 S CB 0.197 63.400 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.497 124.072 120.570 0.007 0.000 2.494 56 I HA 0.099 4.269 4.170 0.001 0.000 0.289 56 I C 0.616 176.734 176.117 0.003 0.000 1.106 56 I CA 0.564 61.871 61.300 0.011 0.000 1.369 56 I CB 0.028 38.040 38.000 0.020 0.000 1.410 56 I HN 0.470 nan 8.210 nan 0.000 0.523 57 T N 6.269 120.826 114.554 0.005 0.000 2.799 57 T HA 0.353 4.703 4.350 0.001 0.000 0.286 57 T C -0.104 174.595 174.700 -0.002 0.000 0.973 57 T CA -0.784 61.314 62.100 -0.002 0.000 1.035 57 T CB 0.936 69.804 68.868 0.000 0.000 0.932 57 T HN 0.338 nan 8.240 nan 0.000 0.469 58 Q N 3.459 123.247 119.800 -0.019 0.000 2.271 58 Q HA 0.415 4.755 4.340 0.001 0.000 0.258 58 Q C -2.331 173.653 176.000 -0.028 0.000 0.936 58 Q CA -2.061 53.723 55.803 -0.032 0.000 0.909 58 Q CB 1.718 30.410 28.738 -0.076 0.000 1.253 58 Q HN 0.440 nan 8.270 nan 0.000 0.440 59 P HA 0.229 nan 4.420 nan 0.000 0.287 59 P C -0.722 176.561 177.300 -0.028 0.000 1.270 59 P CA -0.695 62.395 63.100 -0.017 0.000 0.844 59 P CB 1.085 32.782 31.700 -0.004 0.000 1.068 60 Q N 0.837 120.625 119.800 -0.020 0.000 2.315 60 Q HA 0.149 4.489 4.340 0.001 0.000 0.289 60 Q C -0.081 175.896 176.000 -0.040 0.000 1.044 60 Q CA 0.470 56.267 55.803 -0.011 0.000 0.920 60 Q CB 0.056 28.788 28.738 -0.010 0.000 1.214 60 Q HN 0.403 nan 8.270 nan 0.000 0.392 61 I N 2.037 122.590 120.570 -0.029 0.000 2.336 61 I HA 0.216 4.386 4.170 0.001 0.000 0.292 61 I C 0.128 176.155 176.117 -0.150 0.000 0.991 61 I CA -0.294 60.912 61.300 -0.157 0.000 1.227 61 I CB 1.152 39.018 38.000 -0.224 0.000 1.366 61 I HN 0.546 nan 8.210 nan 0.000 0.466 62 E N 6.664 126.696 120.200 -0.280 0.000 2.145 62 E HA 0.447 4.797 4.350 0.001 0.000 0.270 62 E C -1.603 174.786 176.600 -0.351 0.000 0.906 62 E CA -0.586 55.694 56.400 -0.201 0.000 0.761 62 E CB 1.122 30.751 29.700 -0.118 0.000 1.116 62 E HN 0.353 nan 8.360 nan 0.000 0.408 63 F N 2.551 122.397 119.950 -0.174 0.000 2.458 63 F HA 0.353 4.880 4.527 0.001 0.000 0.330 63 F C 0.702 176.429 175.800 -0.120 0.000 1.082 63 F CA -0.849 57.013 58.000 -0.229 0.000 0.995 63 F CB 1.456 40.049 39.000 -0.678 0.000 1.170 63 F HN 0.233 nan 8.300 nan 0.000 0.478 64 K N 3.240 123.770 120.400 0.218 0.000 2.183 64 K HA 0.280 4.600 4.320 0.001 0.000 0.272 64 K C -0.958 175.814 176.600 0.286 0.000 1.113 64 K CA -0.600 55.814 56.287 0.212 0.000 0.949 64 K CB 0.183 32.820 32.500 0.228 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.550 124.901 121.223 0.214 0.000 2.369 65 L HA 0.202 4.543 4.340 0.001 0.000 0.279 65 L C -0.744 176.257 176.870 0.219 0.000 1.108 65 L CA 0.414 55.410 54.840 0.261 0.000 0.852 65 L CB 0.675 42.886 42.059 0.253 0.000 1.169 65 L HN 0.411 nan 8.230 nan 0.000 0.452 66 E N 2.142 122.480 120.200 0.229 0.000 2.212 66 E HA 0.585 4.936 4.350 0.001 0.000 0.268 66 E C -0.791 175.796 176.600 -0.022 0.000 0.902 66 E CA -0.431 56.028 56.400 0.098 0.000 0.779 66 E CB 1.715 31.504 29.700 0.149 0.000 1.172 66 E HN 0.698 nan 8.360 nan 0.000 0.409 67 T N -0.640 113.830 114.554 -0.141 0.000 2.855 67 T HA 0.520 4.870 4.350 0.001 0.000 0.281 67 T C -0.366 174.166 174.700 -0.279 0.000 1.007 67 T CA -0.618 61.431 62.100 -0.085 0.000 1.009 67 T CB 0.396 69.264 68.868 0.001 0.000 0.983 67 T HN 0.317 nan 8.240 nan 0.000 0.455 68 F N 1.619 121.615 119.950 0.077 0.000 2.928 68 F HA 0.458 4.986 4.527 0.001 0.000 0.337 68 F C 1.459 177.292 175.800 0.054 0.000 1.259 68 F CA -0.954 57.089 58.000 0.070 0.000 1.267 68 F CB 0.292 39.331 39.000 0.065 0.000 0.986 68 F HN 0.946 nan 8.300 nan 0.000 0.507 69 G N 0.150 109.033 108.800 0.138 0.000 2.569 69 G HA2 0.146 4.107 3.960 0.001 0.000 0.249 69 G HA3 0.146 4.107 3.960 0.001 0.000 0.249 69 G C 0.626 175.577 174.900 0.085 0.000 1.216 69 G CA -0.260 44.902 45.100 0.104 0.000 0.845 69 G HN 0.496 nan 8.290 nan 0.000 0.568 70 E N -0.648 119.594 120.200 0.071 0.000 2.318 70 E HA 0.079 4.430 4.350 0.001 0.000 0.193 70 E C 1.099 177.723 176.600 0.040 0.000 0.998 70 E CA 0.715 57.148 56.400 0.056 0.000 0.859 70 E CB 0.336 30.066 29.700 0.050 0.000 0.812 70 E HN 0.475 nan 8.360 nan 0.000 0.492 71 S N -1.065 114.659 115.700 0.039 0.000 2.661 71 S HA 0.311 4.781 4.470 0.001 0.000 0.285 71 S C 0.584 175.201 174.600 0.028 0.000 1.138 71 S CA -0.840 57.379 58.200 0.032 0.000 0.855 71 S CB 1.238 64.462 63.200 0.041 0.000 1.136 71 S HN 0.042 nan 8.310 nan 0.000 0.484 72 L N 0.761 121.997 121.223 0.022 0.000 2.083 72 L HA -0.091 4.249 4.340 0.001 0.000 0.209 72 L C 2.818 179.794 176.870 0.177 0.000 1.083 72 L CA 1.810 56.664 54.840 0.024 0.000 0.752 72 L CB -0.377 41.712 42.059 0.050 0.000 0.899 72 L HN 0.987 nan 8.230 nan 0.000 0.433 73 E N -0.139 120.151 120.200 0.150 0.000 2.058 73 E HA -0.308 4.043 4.350 0.001 0.000 0.194 73 E C 1.984 178.674 176.600 0.150 0.000 0.997 73 E CA 1.644 58.136 56.400 0.152 0.000 0.801 73 E CB 0.067 29.817 29.700 0.085 0.000 0.746 73 E HN 0.450 nan 8.360 nan 0.000 0.450 74 E N 0.146 120.410 120.200 0.107 0.000 2.017 74 E HA -0.193 4.158 4.350 0.001 0.000 0.193 74 E C 2.001 178.665 176.600 0.107 0.000 0.997 74 E CA 1.328 57.786 56.400 0.096 0.000 0.804 74 E CB 0.020 29.766 29.700 0.077 0.000 0.757 74 E HN 0.258 nan 8.360 nan 0.000 0.448 75 N N -0.457 118.298 118.700 0.093 0.000 2.192 75 N HA -0.197 4.543 4.740 0.001 0.000 0.188 75 N C 1.677 177.207 175.510 0.034 0.000 1.013 75 N CA 1.135 54.237 53.050 0.087 0.000 0.863 75 N CB -0.213 38.347 38.487 0.122 0.000 0.990 75 N HN 0.273 nan 8.380 nan 0.000 0.430 76 Y N 1.201 121.564 120.300 0.104 0.000 2.243 76 Y HA -0.104 4.446 4.550 0.001 0.000 0.293 76 Y C 2.714 178.614 175.900 -0.000 0.000 1.124 76 Y CA 0.983 59.119 58.100 0.060 0.000 1.159 76 Y CB -0.411 38.102 38.460 0.088 0.000 1.008 76 Y HN 0.007 nan 8.280 nan 0.000 0.527 77 Q N 0.410 120.326 119.800 0.193 0.000 2.170 77 Q HA -0.137 4.203 4.340 0.001 0.000 0.203 77 Q C 1.915 177.990 176.000 0.125 0.000 0.976 77 Q CA 1.531 57.414 55.803 0.133 0.000 0.858 77 Q CB -0.473 28.335 28.738 0.116 0.000 0.907 77 Q HN 0.536 nan 8.270 nan 0.000 0.433 78 L N -1.003 120.282 121.223 0.103 0.000 2.109 78 L HA -0.125 4.215 4.340 0.001 0.000 0.207 78 L C 2.281 179.174 176.870 0.038 0.000 1.086 78 L CA 0.715 55.627 54.840 0.119 0.000 0.760 78 L CB -0.357 41.751 42.059 0.082 0.000 0.910 78 L HN 0.331 nan 8.230 nan 0.000 0.437 79 M N -0.412 119.125 119.600 -0.105 0.000 2.156 79 M HA -0.176 4.305 4.480 0.001 0.000 0.264 79 M C 2.275 178.546 176.300 -0.048 0.000 1.067 79 M CA 1.523 56.718 55.300 -0.176 0.000 1.131 79 M CB -0.763 31.531 32.600 -0.511 0.000 1.368 79 M HN 0.145 nan 8.290 nan 0.000 0.416 80 K N 0.104 120.513 120.400 0.015 0.000 2.147 80 K HA -0.173 4.147 4.320 0.001 0.000 0.205 80 K C 1.211 177.840 176.600 0.048 0.000 1.049 80 K CA 1.263 57.575 56.287 0.041 0.000 0.936 80 K CB 0.207 32.749 32.500 0.070 0.000 0.722 80 K HN 0.241 nan 8.250 nan 0.000 0.446 81 D N -0.147 120.312 120.400 0.097 0.000 2.232 81 D HA -0.108 4.532 4.640 0.001 0.000 0.220 81 D C 1.618 177.971 176.300 0.089 0.000 0.982 81 D CA 0.653 54.752 54.000 0.165 0.000 0.892 81 D CB -0.521 40.465 40.800 0.310 0.000 1.040 81 D HN 0.090 nan 8.370 nan 0.000 0.463 82 F N 2.309 122.100 119.950 -0.265 0.000 2.087 82 F HA -0.262 4.265 4.527 0.001 0.000 0.299 82 F C 2.130 177.652 175.800 -0.463 0.000 1.100 82 F CA 1.309 58.805 58.000 -0.839 0.000 1.226 82 F CB -0.443 37.922 39.000 -1.057 0.000 0.983 82 F HN -0.217 nan 8.300 nan 0.000 0.479 83 V N 0.819 120.505 119.914 -0.380 0.000 2.358 83 V HA -0.297 3.824 4.120 0.001 0.000 0.246 83 V C 2.252 178.188 176.094 -0.263 0.000 1.047 83 V CA 2.130 64.210 62.300 -0.367 0.000 1.035 83 V CB -0.886 30.829 31.823 -0.180 0.000 0.658 83 V HN 0.409 nan 8.190 nan 0.000 0.452 84 N N 0.234 118.843 118.700 -0.152 0.000 2.244 84 N HA -0.158 4.582 4.740 0.001 0.000 0.183 84 N C 1.511 176.967 175.510 -0.089 0.000 1.016 84 N CA 1.477 54.474 53.050 -0.089 0.000 0.866 84 N CB -0.234 38.235 38.487 -0.029 0.000 0.980 84 N HN 0.514 nan 8.380 nan 0.000 0.430 85 D N 1.283 121.620 120.400 -0.106 0.000 2.144 85 D HA -0.073 4.568 4.640 0.001 0.000 0.199 85 D C 2.045 178.271 176.300 -0.123 0.000 0.984 85 D CA 0.612 54.580 54.000 -0.053 0.000 0.834 85 D CB -0.100 40.746 40.800 0.077 0.000 0.955 85 D HN 0.322 nan 8.370 nan 0.000 0.465 86 I N 0.524 120.937 120.570 -0.262 0.000 2.394 86 I HA -0.204 3.966 4.170 0.001 0.000 0.251 86 I C 2.321 178.377 176.117 -0.102 0.000 1.136 86 I CA 0.576 61.755 61.300 -0.201 0.000 1.425 86 I CB -0.053 37.769 38.000 -0.297 0.000 1.079 86 I HN -0.052 nan 8.210 nan 0.000 0.425 87 L N 0.102 121.261 121.223 -0.107 0.000 2.131 87 L HA -0.123 4.217 4.340 0.001 0.000 0.206 87 L C 2.806 179.656 176.870 -0.033 0.000 1.087 87 L CA 1.255 56.059 54.840 -0.060 0.000 0.767 87 L CB -0.653 41.367 42.059 -0.064 0.000 0.917 87 L HN 0.316 nan 8.230 nan 0.000 0.441 88 S N -0.739 114.941 115.700 -0.033 0.000 2.383 88 S HA -0.105 4.366 4.470 0.001 0.000 0.229 88 S C 0.992 175.584 174.600 -0.014 0.000 1.030 88 S CA 0.840 59.031 58.200 -0.015 0.000 1.002 88 S CB -0.284 62.912 63.200 -0.005 0.000 0.829 88 S HN 0.171 nan 8.310 nan 0.000 0.467 89 K N 2.010 122.393 120.400 -0.028 0.000 2.156 89 K HA 0.252 4.572 4.320 0.001 0.000 0.271 89 K C 1.027 177.624 176.600 -0.005 0.000 0.995 89 K CA -0.356 55.903 56.287 -0.045 0.000 0.890 89 K CB 1.540 33.972 32.500 -0.113 0.000 1.073 89 K HN 0.508 nan 8.250 nan 0.000 0.454 90 K N 1.392 121.822 120.400 0.049 0.000 2.209 90 K HA -0.106 4.215 4.320 0.001 0.000 0.204 90 K C 0.337 177.088 176.600 0.253 0.000 1.048 90 K CA 1.158 57.529 56.287 0.141 0.000 0.940 90 K CB -0.354 32.252 32.500 0.177 0.000 0.729 90 K HN 0.494 nan 8.250 nan 0.000 0.451 91 F N -1.944 118.028 119.950 0.037 0.000 2.641 91 F HA 0.605 5.133 4.527 0.001 0.000 0.308 91 F C -1.526 174.312 175.800 0.063 0.000 1.105 91 F CA -1.502 56.533 58.000 0.057 0.000 0.964 91 F CB 1.515 40.548 39.000 0.055 0.000 1.294 91 F HN -0.334 nan 8.300 nan 0.000 0.442 92 V N 1.724 121.691 119.914 0.088 0.000 2.604 92 V HA 0.505 4.625 4.120 0.001 0.000 0.305 92 V C -0.489 175.664 176.094 0.098 0.000 1.043 92 V CA -0.595 61.701 62.300 -0.007 0.000 0.888 92 V CB 2.331 34.161 31.823 0.011 0.000 0.995 92 V HN 0.941 nan 8.190 nan 0.000 0.429 93 T N 6.150 120.764 114.554 0.100 0.000 2.727 93 T HA 0.406 4.757 4.350 0.001 0.000 0.298 93 T C -0.374 174.479 174.700 0.255 0.000 0.942 93 T CA -0.097 62.134 62.100 0.219 0.000 0.997 93 T CB 0.589 69.570 68.868 0.188 0.000 0.917 93 T HN 0.407 nan 8.240 nan 0.000 0.487 94 L N 3.665 125.018 121.223 0.215 0.000 2.265 94 L HA 0.428 4.768 4.340 0.001 0.000 0.288 94 L C 0.205 177.311 176.870 0.394 0.000 1.058 94 L CA -0.202 54.762 54.840 0.207 0.000 0.809 94 L CB 0.693 42.782 42.059 0.051 0.000 1.179 94 L HN 0.595 nan 8.230 nan 0.000 0.429 95 E N 4.427 124.881 120.200 0.424 0.000 2.134 95 E HA 0.113 4.464 4.350 0.001 0.000 0.278 95 E C -1.745 175.083 176.600 0.381 0.000 0.959 95 E CA -0.738 55.872 56.400 0.349 0.000 0.783 95 E CB 0.777 30.710 29.700 0.388 0.000 1.095 95 E HN 0.621 nan 8.360 nan 0.000 0.399 96 Y N 4.098 124.485 120.300 0.145 0.000 2.350 96 Y HA 0.255 4.805 4.550 0.001 0.000 0.340 96 Y C -0.746 175.105 175.900 -0.082 0.000 1.006 96 Y CA -0.901 57.264 58.100 0.108 0.000 1.166 96 Y CB 1.077 39.436 38.460 -0.169 0.000 1.168 96 Y HN 0.608 nan 8.280 nan 0.000 0.502 97 Q N 4.033 123.834 119.800 0.002 0.000 2.347 97 Q HA 0.653 4.993 4.340 0.001 0.000 0.271 97 Q C -1.247 174.442 176.000 -0.517 0.000 1.064 97 Q CA -0.579 55.053 55.803 -0.285 0.000 0.800 97 Q CB 1.962 30.608 28.738 -0.154 0.000 1.304 97 Q HN 0.841 nan 8.270 nan 0.000 0.438 98 T N -1.227 112.861 114.554 -0.776 0.000 2.754 98 T HA 0.304 4.654 4.350 0.001 0.000 0.296 98 T C 0.445 174.813 174.700 -0.554 0.000 1.205 98 T CA -0.730 60.906 62.100 -0.772 0.000 1.009 98 T CB 0.996 69.111 68.868 -1.256 0.000 1.368 98 T HN 0.595 nan 8.240 nan 0.000 0.509 99 E N 0.062 120.017 120.200 -0.409 0.000 2.118 99 E HA -0.105 4.246 4.350 0.001 0.000 0.195 99 E C 1.843 178.297 176.600 -0.244 0.000 0.992 99 E CA 1.878 58.122 56.400 -0.261 0.000 0.804 99 E CB -0.498 29.089 29.700 -0.188 0.000 0.741 99 E HN 0.722 nan 8.360 nan 0.000 0.458 100 I N -2.028 118.353 120.570 -0.315 0.000 2.867 100 I HA 0.136 4.306 4.170 0.001 0.000 0.265 100 I C 0.535 176.586 176.117 -0.111 0.000 1.162 100 I CA -0.135 61.059 61.300 -0.176 0.000 1.471 100 I CB 0.193 38.151 38.000 -0.070 0.000 1.123 100 I HN -0.113 nan 8.210 nan 0.000 0.440 101 F N 0.240 120.054 119.950 -0.226 0.000 2.629 101 F HA 0.637 5.165 4.527 0.001 0.000 0.316 101 F C -0.471 175.152 175.800 -0.295 0.000 1.081 101 F CA -1.248 56.603 58.000 -0.248 0.000 0.954 101 F CB 1.279 40.095 39.000 -0.307 0.000 1.337 101 F HN -0.152 nan 8.300 nan 0.000 0.474 102 Q N 2.884 122.718 119.800 0.056 0.000 3.230 102 Q HA 0.453 4.794 4.340 0.001 0.000 0.303 102 Q C -1.278 174.561 176.000 -0.268 0.000 0.884 102 Q CA -0.555 55.176 55.803 -0.120 0.000 0.859 102 Q CB 1.384 30.050 28.738 -0.119 0.000 1.432 102 Q HN 0.802 nan 8.270 nan 0.000 0.403 103 V N -0.854 118.953 119.914 -0.178 0.000 3.083 103 V HA 0.539 4.660 4.120 0.001 0.000 0.306 103 V C -0.729 175.201 176.094 -0.273 0.000 1.077 103 V CA -0.271 61.912 62.300 -0.196 0.000 1.073 103 V CB 0.449 32.158 31.823 -0.190 0.000 1.081 103 V HN 0.341 nan 8.190 nan 0.000 0.474 104 Y N 0.555 120.903 120.300 0.080 0.000 2.477 104 Y HA 0.808 5.358 4.550 0.001 0.000 0.347 104 Y C 0.181 176.095 175.900 0.025 0.000 0.981 104 Y CA -0.416 57.664 58.100 -0.032 0.000 1.033 104 Y CB 2.288 40.431 38.460 -0.529 0.000 1.245 104 Y HN 1.025 nan 8.280 nan 0.000 0.455 105 A N 1.772 124.792 122.820 0.333 0.000 2.359 105 A HA 0.574 4.895 4.320 0.001 0.000 0.303 105 A C -1.611 176.118 177.584 0.242 0.000 1.066 105 A CA -0.908 51.220 52.037 0.152 0.000 0.730 105 A CB 0.621 19.394 19.000 -0.379 0.000 1.211 105 A HN 0.662 nan 8.150 nan 0.000 0.439 106 D N 2.535 123.143 120.400 0.345 0.000 2.336 106 D HA 0.434 5.074 4.640 0.001 0.000 0.249 106 D C -0.111 176.313 176.300 0.208 0.000 1.213 106 D CA 0.677 54.891 54.000 0.358 0.000 0.870 106 D CB 0.779 41.808 40.800 0.382 0.000 1.076 106 D HN 0.430 nan 8.370 nan 0.000 0.483 107 L N 1.088 122.427 121.223 0.194 0.000 2.334 107 L HA 0.774 5.115 4.340 0.001 0.000 0.270 107 L C 0.204 177.246 176.870 0.287 0.000 1.018 107 L CA -1.102 53.832 54.840 0.157 0.000 0.811 107 L CB 1.620 43.625 42.059 -0.091 0.000 1.271 107 L HN 0.292 nan 8.230 nan 0.000 0.443 108 A N 2.139 125.151 122.820 0.320 0.000 2.371 108 A HA 0.506 4.826 4.320 0.001 0.000 0.311 108 A C -0.883 176.867 177.584 0.277 0.000 1.068 108 A CA -0.546 51.655 52.037 0.273 0.000 0.744 108 A CB 1.541 20.639 19.000 0.163 0.000 1.239 108 A HN 0.585 nan 8.150 nan 0.000 0.435 109 L N 2.920 124.228 121.223 0.141 0.000 2.530 109 L HA 0.255 4.596 4.340 0.001 0.000 0.273 109 L C 1.066 177.865 176.870 -0.118 0.000 1.141 109 L CA 0.863 55.626 54.840 -0.128 0.000 0.905 109 L CB 0.673 42.628 42.059 -0.173 0.000 1.202 109 L HN 0.936 nan 8.230 nan 0.000 0.473 110 A N 4.666 127.382 122.820 -0.173 0.000 1.901 110 A HA 0.068 4.388 4.320 0.001 0.000 0.210 110 A C 0.327 177.836 177.584 -0.126 0.000 1.208 110 A CA 0.561 52.535 52.037 -0.104 0.000 0.644 110 A CB 0.122 19.084 19.000 -0.063 0.000 0.863 110 A HN 0.748 nan 8.150 nan 0.000 0.454 111 D N -2.384 117.905 120.400 -0.186 0.000 2.886 111 D HA 0.434 5.074 4.640 0.001 0.000 0.216 111 D C -1.702 174.491 176.300 -0.179 0.000 1.256 111 D CA -0.160 53.753 54.000 -0.145 0.000 0.844 111 D CB 1.930 42.674 40.800 -0.094 0.000 1.669 111 D HN 0.195 nan 8.370 nan 0.000 0.513 112 V N 2.772 122.607 119.914 -0.132 0.000 2.709 112 V HA 0.816 4.936 4.120 0.001 0.000 0.308 112 V C -0.710 175.359 176.094 -0.041 0.000 1.062 112 V CA -0.124 62.115 62.300 -0.102 0.000 0.901 112 V CB 2.039 33.789 31.823 -0.122 0.000 1.003 112 V HN 0.811 nan 8.190 nan 0.000 0.425 113 T N 3.045 117.596 114.554 -0.005 0.000 2.855 113 T HA 0.661 5.011 4.350 0.001 0.000 0.281 113 T C -0.765 173.985 174.700 0.084 0.000 1.007 113 T CA -0.766 61.352 62.100 0.030 0.000 1.009 113 T CB 1.671 70.554 68.868 0.025 0.000 0.983 113 T HN 0.735 nan 8.240 nan 0.000 0.455 114 K N 2.137 122.602 120.400 0.108 0.000 2.578 114 K HA 0.542 4.863 4.320 0.001 0.000 0.250 114 K C -0.779 175.918 176.600 0.161 0.000 0.955 114 K CA -0.503 55.911 56.287 0.212 0.000 0.825 114 K CB 1.484 34.115 32.500 0.218 0.000 1.151 114 K HN 1.004 nan 8.250 nan 0.000 0.432 115 T N -0.401 114.229 114.554 0.127 0.000 2.916 115 T HA 0.361 4.712 4.350 0.001 0.000 0.292 115 T C 0.254 174.759 174.700 -0.325 0.000 1.064 115 T CA -0.865 61.199 62.100 -0.060 0.000 1.011 115 T CB 1.606 70.416 68.868 -0.097 0.000 1.152 115 T HN 0.541 nan 8.240 nan 0.000 0.510 116 E N 0.016 119.950 120.200 -0.442 0.000 2.394 116 E HA 0.225 4.576 4.350 0.001 0.000 0.191 116 E C 0.618 176.608 176.600 -1.016 0.000 1.044 116 E CA -0.485 55.398 56.400 -0.862 0.000 0.939 116 E CB 0.044 29.562 29.700 -0.303 0.000 1.089 116 E HN 0.811 nan 8.360 nan 0.000 0.456 117 G N 1.172 109.491 108.800 -0.803 0.000 2.977 117 G HA2 0.213 4.173 3.960 0.001 0.000 0.306 117 G HA3 0.213 4.173 3.960 0.001 0.000 0.306 117 G C -0.659 173.930 174.900 -0.518 0.000 0.885 117 G CA -0.231 44.569 45.100 -0.500 0.000 1.649 117 G HN 0.099 nan 8.290 nan 0.000 0.514 118 Y N 0.681 120.857 120.300 -0.206 0.000 2.403 118 Y HA 0.554 5.104 4.550 0.001 0.000 0.323 118 Y C 1.402 177.212 175.900 -0.151 0.000 1.226 118 Y CA -0.569 57.384 58.100 -0.246 0.000 1.235 118 Y CB 1.807 40.084 38.460 -0.305 0.000 1.248 118 Y HN 0.428 nan 8.280 nan 0.000 0.489 119 G N 1.070 109.894 108.800 0.039 0.000 3.348 119 G HA2 0.250 4.210 3.960 0.001 0.000 0.180 119 G HA3 0.250 4.210 3.960 0.001 0.000 0.180 119 G C -0.760 174.145 174.900 0.008 0.000 1.915 119 G CA -0.614 44.488 45.100 0.004 0.000 0.937 119 G HN 0.446 nan 8.290 nan 0.000 0.564 120 K N 1.117 121.516 120.400 -0.003 0.000 2.206 120 K HA 0.275 4.596 4.320 0.001 0.000 0.264 120 K C -0.552 176.041 176.600 -0.012 0.000 0.967 120 K CA -0.538 55.749 56.287 -0.001 0.000 0.844 120 K CB 1.253 33.759 32.500 0.009 0.000 1.099 120 K HN 0.411 nan 8.250 nan 0.000 0.441 121 N N 1.306 119.997 118.700 -0.015 0.000 2.747 121 N HA -0.182 4.558 4.740 0.001 0.000 0.249 121 N C 0.278 175.742 175.510 -0.075 0.000 1.107 121 N CA 1.194 54.230 53.050 -0.023 0.000 0.707 121 N CB -1.245 37.243 38.487 0.003 0.000 1.054 121 N HN 1.134 nan 8.380 nan 0.000 0.555 122 G N -0.579 108.140 108.800 -0.136 0.000 2.272 122 G HA2 -0.328 3.632 3.960 0.001 0.000 0.280 122 G HA3 -0.328 3.632 3.960 0.001 0.000 0.280 122 G C 0.213 174.882 174.900 -0.385 0.000 1.067 122 G CA 0.728 45.606 45.100 -0.370 0.000 0.902 122 G HN 0.575 nan 8.290 nan 0.000 0.500 123 T N -0.411 114.046 114.554 -0.161 0.000 2.940 123 T HA 0.465 4.815 4.350 0.001 0.000 0.309 123 T C 0.138 174.804 174.700 -0.057 0.000 1.056 123 T CA 0.389 62.440 62.100 -0.083 0.000 1.137 123 T CB 0.097 68.922 68.868 -0.070 0.000 0.976 123 T HN 0.232 nan 8.240 nan 0.000 0.547 124 F N 2.082 121.993 119.950 -0.064 0.000 2.469 124 F HA 0.487 5.015 4.527 0.001 0.000 0.332 124 F C 0.585 176.369 175.800 -0.027 0.000 1.103 124 F CA -0.541 57.466 58.000 0.011 0.000 0.979 124 F CB 2.046 41.039 39.000 -0.013 0.000 1.137 124 F HN 0.396 nan 8.300 nan 0.000 0.463 125 S N 3.818 119.624 115.700 0.177 0.000 2.652 125 S HA 0.458 4.928 4.470 0.001 0.000 0.252 125 S C -1.129 173.545 174.600 0.124 0.000 1.219 125 S CA -0.557 57.710 58.200 0.111 0.000 1.151 125 S CB -0.007 63.217 63.200 0.039 0.000 1.080 125 S HN 0.574 nan 8.310 nan 0.000 0.481 126 E N 2.445 122.736 120.200 0.152 0.000 2.392 126 E HA 0.449 4.800 4.350 0.001 0.000 0.269 126 E C -1.071 175.586 176.600 0.096 0.000 0.924 126 E CA -0.907 55.569 56.400 0.126 0.000 0.784 126 E CB 1.516 31.316 29.700 0.167 0.000 1.292 126 E HN 0.465 nan 8.360 nan 0.000 0.447 127 K N 1.019 121.452 120.400 0.056 0.000 2.235 127 K HA 0.533 4.853 4.320 0.001 0.000 0.266 127 K C -0.403 176.191 176.600 -0.011 0.000 0.980 127 K CA -0.447 55.856 56.287 0.027 0.000 0.849 127 K CB 1.523 34.028 32.500 0.007 0.000 1.098 127 K HN 0.380 nan 8.250 nan 0.000 0.445 128 I N 2.538 123.087 120.570 -0.035 0.000 2.389 128 I HA 0.244 4.415 4.170 0.001 0.000 0.288 128 I C -0.968 175.052 176.117 -0.162 0.000 0.999 128 I CA -0.175 61.046 61.300 -0.131 0.000 1.129 128 I CB 1.428 39.369 38.000 -0.099 0.000 1.288 128 I HN 0.527 nan 8.210 nan 0.000 0.444 129 T N 7.088 121.494 114.554 -0.247 0.000 2.823 129 T HA 0.554 4.904 4.350 0.001 0.000 0.279 129 T C -0.783 173.745 174.700 -0.287 0.000 0.998 129 T CA -0.219 61.785 62.100 -0.161 0.000 0.994 129 T CB 0.941 69.747 68.868 -0.104 0.000 0.960 129 T HN 0.243 nan 8.240 nan 0.000 0.448 130 F N 0.915 120.860 119.950 -0.009 0.000 2.546 130 F HA 0.407 4.935 4.527 0.001 0.000 0.320 130 F C 0.350 176.147 175.800 -0.005 0.000 1.076 130 F CA -1.084 56.924 58.000 0.015 0.000 0.928 130 F CB 1.691 40.731 39.000 0.066 0.000 1.189 130 F HN 0.394 nan 8.300 nan 0.000 0.465 131 D N 2.760 123.279 120.400 0.198 0.000 2.210 131 D HA 0.317 4.957 4.640 0.001 0.000 0.249 131 D C -0.183 176.172 176.300 0.093 0.000 1.078 131 D CA -0.111 53.949 54.000 0.099 0.000 0.875 131 D CB 1.782 42.619 40.800 0.062 0.000 1.175 131 D HN 0.142 nan 8.370 nan 0.000 0.440 132 I N 3.514 124.101 120.570 0.028 0.000 2.416 132 I HA 0.110 4.281 4.170 0.001 0.000 0.288 132 I C 1.497 177.604 176.117 -0.016 0.000 1.051 132 I CA -0.037 61.254 61.300 -0.015 0.000 1.375 132 I CB 0.966 38.920 38.000 -0.076 0.000 1.407 132 I HN 0.344 nan 8.210 nan 0.000 0.516 133 I N 4.264 124.829 120.570 -0.010 0.000 2.522 133 I HA -0.006 4.164 4.170 0.001 0.000 0.240 133 I C 0.557 176.644 176.117 -0.050 0.000 1.078 133 I CA 1.095 62.375 61.300 -0.034 0.000 1.422 133 I CB 0.137 38.100 38.000 -0.062 0.000 1.188 133 I HN 0.511 nan 8.210 nan 0.000 0.442 134 T N 2.052 116.590 114.554 -0.026 0.000 2.949 134 T HA 0.240 4.591 4.350 0.001 0.000 0.300 134 T C -0.594 174.085 174.700 -0.035 0.000 0.988 134 T CA -0.626 61.443 62.100 -0.050 0.000 0.993 134 T CB 1.793 70.628 68.868 -0.054 0.000 0.984 134 T HN 0.008 nan 8.240 nan 0.000 0.442 135 K N 2.844 123.145 120.400 -0.166 0.000 2.227 135 K HA 0.337 4.657 4.320 0.001 0.000 0.280 135 K C -0.808 175.652 176.600 -0.233 0.000 1.041 135 K CA -0.575 55.460 56.287 -0.420 0.000 0.905 135 K CB 0.594 32.733 32.500 -0.603 0.000 1.068 135 K HN 0.771 nan 8.250 nan 0.000 0.470 136 W N 3.379 124.759 121.300 0.134 0.000 3.094 136 W HA -0.277 4.384 4.660 0.001 0.000 0.445 136 W C -0.726 175.903 176.519 0.182 0.000 1.849 136 W CA -0.026 57.370 57.345 0.085 0.000 0.462 136 W CB -1.623 27.820 29.460 -0.027 0.000 2.859 136 W HN 0.573 nan 8.180 nan 0.000 0.423 137 Y N 0.145 120.701 120.300 0.427 0.000 2.534 137 Y HA 0.789 5.340 4.550 0.001 0.000 0.345 137 Y C -0.163 176.020 175.900 0.472 0.000 1.031 137 Y CA -1.471 56.858 58.100 0.381 0.000 1.022 137 Y CB 1.268 39.975 38.460 0.413 0.000 1.292 137 Y HN 0.270 nan 8.280 nan 0.000 0.459 138 T N 0.726 115.590 114.554 0.516 0.000 2.733 138 T HA 0.300 4.651 4.350 0.001 0.000 0.294 138 T C -1.304 173.718 174.700 0.536 0.000 0.956 138 T CA -0.367 61.998 62.100 0.441 0.000 0.987 138 T CB 0.067 69.104 68.868 0.282 0.000 0.920 138 T HN 0.700 nan 8.240 nan 0.000 0.470 139 Y N 2.986 123.541 120.300 0.425 0.000 2.477 139 Y HA 0.517 5.067 4.550 0.001 0.000 0.349 139 Y C 0.214 176.247 175.900 0.221 0.000 0.977 139 Y CA -0.668 57.583 58.100 0.252 0.000 1.214 139 Y CB 0.453 38.858 38.460 -0.091 0.000 1.124 139 Y HN 0.889 nan 8.280 nan 0.000 0.521 140 E N 3.870 123.996 120.200 -0.125 0.000 2.367 140 E HA 0.217 4.567 4.350 0.001 0.000 0.273 140 E C -1.314 175.203 176.600 -0.137 0.000 0.903 140 E CA -1.172 55.191 56.400 -0.063 0.000 0.764 140 E CB 1.197 30.934 29.700 0.062 0.000 1.252 140 E HN 0.541 nan 8.360 nan 0.000 0.446 141 N N 2.736 121.406 118.700 -0.051 0.000 2.513 141 N HA 0.095 4.835 4.740 0.001 0.000 0.268 141 N C -1.274 174.276 175.510 0.066 0.000 1.180 141 N CA 0.024 53.077 53.050 0.005 0.000 0.948 141 N CB 0.562 39.070 38.487 0.034 0.000 1.083 141 N HN 0.354 nan 8.380 nan 0.000 0.455 142 L N 3.578 124.893 121.223 0.153 0.000 2.305 142 L HA 0.507 4.847 4.340 0.001 0.000 0.284 142 L C -0.820 176.251 176.870 0.335 0.000 1.013 142 L CA -0.200 54.772 54.840 0.219 0.000 0.819 142 L CB 0.836 43.048 42.059 0.253 0.000 1.227 142 L HN 0.556 nan 8.230 nan 0.000 0.417 143 T N 4.128 118.767 114.554 0.142 0.000 2.906 143 T HA 0.450 4.801 4.350 0.001 0.000 0.295 143 T C -0.185 174.244 174.700 -0.452 0.000 1.061 143 T CA -0.463 61.586 62.100 -0.085 0.000 1.000 143 T CB 1.533 70.299 68.868 -0.169 0.000 1.103 143 T HN 0.379 nan 8.240 nan 0.000 0.486 144 F N 0.345 119.563 119.950 -1.220 0.000 2.485 144 F HA 0.647 5.175 4.527 0.001 0.000 0.327 144 F C -0.319 175.138 175.800 -0.571 0.000 1.203 144 F CA -0.856 56.386 58.000 -1.263 0.000 1.295 144 F CB -0.171 37.745 39.000 -1.807 0.000 1.191 144 F HN 0.387 nan 8.300 nan 0.000 0.588 145 D N 0.733 120.892 120.400 -0.401 0.000 2.248 145 D HA 0.424 5.065 4.640 0.001 0.000 0.246 145 D C -1.111 175.106 176.300 -0.138 0.000 1.027 145 D CA -0.766 53.044 54.000 -0.315 0.000 0.853 145 D CB 1.687 42.381 40.800 -0.178 0.000 1.243 145 D HN 0.452 nan 8.370 nan 0.000 0.462 146 K N 1.407 121.718 120.400 -0.149 0.000 2.123 146 K HA 0.515 4.835 4.320 0.001 0.000 0.259 146 K C -1.091 175.488 176.600 -0.036 0.000 0.960 146 K CA -0.612 55.661 56.287 -0.023 0.000 0.872 146 K CB 0.804 33.299 32.500 -0.008 0.000 1.079 146 K HN 0.342 nan 8.250 nan 0.000 0.440 147 I N 3.577 124.139 120.570 -0.013 0.000 2.378 147 I HA 0.322 4.492 4.170 0.001 0.000 0.291 147 I C -0.257 175.847 176.117 -0.022 0.000 0.992 147 I CA -0.532 60.753 61.300 -0.025 0.000 1.154 147 I CB 1.302 39.287 38.000 -0.026 0.000 1.315 147 I HN 0.582 nan 8.210 nan 0.000 0.448 148 Q N 3.813 123.597 119.800 -0.026 0.000 2.309 148 Q HA 0.381 4.721 4.340 0.001 0.000 0.264 148 Q C -0.530 175.455 176.000 -0.025 0.000 1.008 148 Q CA -1.005 54.787 55.803 -0.019 0.000 0.853 148 Q CB 2.234 30.964 28.738 -0.013 0.000 1.314 148 Q HN 0.400 nan 8.270 nan 0.000 0.448 149 N N 0.728 119.417 118.700 -0.019 0.000 2.483 149 N HA 0.095 4.835 4.740 0.001 0.000 0.264 149 N C -0.155 175.366 175.510 0.018 0.000 1.197 149 N CA 0.270 53.301 53.050 -0.031 0.000 0.927 149 N CB 0.867 39.359 38.487 0.009 0.000 1.065 149 N HN 0.692 nan 8.380 nan 0.000 0.461 150 G N 1.508 110.314 108.800 0.010 0.000 2.527 150 G HA2 0.110 4.070 3.960 0.001 0.000 0.248 150 G HA3 0.110 4.070 3.960 0.001 0.000 0.248 150 G C -0.012 174.963 174.900 0.125 0.000 1.231 150 G CA -0.414 44.717 45.100 0.051 0.000 0.838 150 G HN 0.461 nan 8.290 nan 0.000 0.570 151 K N -0.151 120.303 120.400 0.090 0.000 2.355 151 K HA 0.234 4.555 4.320 0.001 0.000 0.270 151 K C -0.046 176.610 176.600 0.093 0.000 1.003 151 K CA -0.354 55.985 56.287 0.086 0.000 0.957 151 K CB 1.288 33.815 32.500 0.044 0.000 0.939 151 K HN 0.177 nan 8.250 nan 0.000 0.482 152 V N 4.680 124.627 119.914 0.055 0.000 2.461 152 V HA 0.254 4.375 4.120 0.001 0.000 0.275 152 V C 0.111 176.201 176.094 -0.007 0.000 1.047 152 V CA -0.356 61.948 62.300 0.006 0.000 0.955 152 V CB 0.227 31.989 31.823 -0.102 0.000 0.988 152 V HN 0.532 nan 8.190 nan 0.000 0.471 153 I N 3.452 124.020 120.570 -0.004 0.000 2.545 153 I HA 0.635 4.805 4.170 0.001 0.000 0.292 153 I C 0.470 176.575 176.117 -0.019 0.000 1.040 153 I CA -0.748 60.547 61.300 -0.008 0.000 1.068 153 I CB 1.926 39.927 38.000 0.002 0.000 1.251 153 I HN 0.641 nan 8.210 nan 0.000 0.424 154 A N 4.151 126.960 122.820 -0.020 0.000 2.491 154 A HA 0.515 4.836 4.320 0.001 0.000 0.261 154 A C 1.222 178.797 177.584 -0.014 0.000 1.101 154 A CA 0.789 52.814 52.037 -0.021 0.000 0.772 154 A CB -0.459 18.532 19.000 -0.015 0.000 1.043 154 A HN 1.293 nan 8.150 nan 0.000 0.501 155 G N 1.743 110.533 108.800 -0.017 0.000 2.299 155 G HA2 -0.310 3.650 3.960 0.001 0.000 0.237 155 G HA3 -0.310 3.650 3.960 0.001 0.000 0.237 155 G C 1.097 175.995 174.900 -0.003 0.000 1.027 155 G CA 0.754 45.850 45.100 -0.006 0.000 0.619 155 G HN 0.576 nan 8.290 nan 0.000 0.513 156 M N 0.691 120.286 119.600 -0.008 0.000 2.299 156 M HA 0.173 4.653 4.480 0.001 0.000 0.264 156 M C 1.217 177.510 176.300 -0.011 0.000 1.095 156 M CA 1.040 56.337 55.300 -0.005 0.000 1.165 156 M CB -0.067 32.532 32.600 -0.001 0.000 1.349 156 M HN 0.234 nan 8.290 nan 0.000 0.446 157 S N 0.985 116.671 115.700 -0.025 0.000 2.632 157 S HA 0.178 4.648 4.470 0.001 0.000 0.271 157 S C 0.069 174.585 174.600 -0.139 0.000 1.260 157 S CA -0.611 57.566 58.200 -0.038 0.000 1.010 157 S CB 1.337 64.530 63.200 -0.011 0.000 0.965 157 S HN 0.145 nan 8.310 nan 0.000 0.534 158 K N 2.367 122.635 120.400 -0.220 0.000 2.220 158 K HA 0.345 4.665 4.320 0.001 0.000 0.283 158 K C -0.829 175.489 176.600 -0.470 0.000 1.098 158 K CA -0.054 55.904 56.287 -0.547 0.000 0.928 158 K CB -0.742 31.313 32.500 -0.741 0.000 1.214 158 K HN 0.570 nan 8.250 nan 0.000 0.442 159 I N 0.328 120.604 120.570 -0.490 0.000 2.913 159 I HA 0.307 4.477 4.170 0.001 0.000 0.302 159 I C -1.423 174.474 176.117 -0.366 0.000 1.246 159 I CA -1.245 59.844 61.300 -0.351 0.000 1.010 159 I CB 1.412 39.307 38.000 -0.175 0.000 1.259 159 I HN 0.205 nan 8.210 nan 0.000 0.434 160 Y N 3.126 123.403 120.300 -0.038 0.000 2.804 160 Y HA 0.732 5.282 4.550 0.001 0.000 0.330 160 Y C 0.819 176.717 175.900 -0.003 0.000 1.092 160 Y CA -0.358 57.753 58.100 0.019 0.000 1.315 160 Y CB 1.067 39.543 38.460 0.027 0.000 1.188 160 Y HN 0.831 nan 8.280 nan 0.000 0.512 161 G N -0.071 108.780 108.800 0.085 0.000 2.887 161 G HA2 0.608 4.569 3.960 0.001 0.000 0.277 161 G HA3 0.608 4.569 3.960 0.001 0.000 0.277 161 G C 0.423 175.347 174.900 0.040 0.000 1.346 161 G CA -0.284 44.843 45.100 0.045 0.000 1.058 161 G HN 0.871 nan 8.290 nan 0.000 0.535 162 G N -0.751 108.062 108.800 0.021 0.000 2.556 162 G HA2 -0.039 3.922 3.960 0.001 0.000 0.283 162 G HA3 -0.039 3.922 3.960 0.001 0.000 0.283 162 G C 0.755 175.667 174.900 0.019 0.000 1.177 162 G CA 1.308 46.418 45.100 0.016 0.000 0.978 162 G HN 2.084 nan 8.290 nan 0.000 0.554 163 T N -0.101 114.464 114.554 0.018 0.000 2.888 163 T HA 0.616 4.967 4.350 0.001 0.000 0.301 163 T C 0.688 175.400 174.700 0.021 0.000 1.001 163 T CA 0.680 62.789 62.100 0.015 0.000 1.147 163 T CB 1.214 70.088 68.868 0.011 0.000 0.931 163 T HN 2.164 nan 8.240 nan 0.000 0.541 164 A N 4.854 127.683 122.820 0.015 0.000 2.498 164 A HA 0.469 4.789 4.320 0.001 0.000 0.239 164 A C -0.872 176.717 177.584 0.009 0.000 1.068 164 A CA -1.203 50.841 52.037 0.012 0.000 0.766 164 A CB -0.534 18.468 19.000 0.004 0.000 1.003 164 A HN 0.855 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.279 177.594 177.300 0.025 0.000 1.833 165 P CA 0.676 63.773 63.100 -0.003 0.000 0.938 165 P CB -0.310 31.372 31.700 -0.031 0.000 1.808 166 G N 1.467 110.310 108.800 0.071 0.000 2.733 166 G HA2 -0.063 3.898 3.960 0.001 0.000 0.686 166 G HA3 -0.063 3.898 3.960 0.001 0.000 0.686 166 G C -1.023 173.988 174.900 0.186 0.000 1.373 166 G CA -0.648 44.548 45.100 0.160 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.206 117.596 118.700 0.170 0.000 2.452 167 N HA 0.638 5.379 4.740 0.001 0.000 0.277 167 N C -0.910 174.635 175.510 0.059 0.000 1.078 167 N CA -0.813 52.293 53.050 0.095 0.000 0.947 167 N CB 1.477 39.982 38.487 0.030 0.000 1.655 167 N HN 1.582 nan 8.380 nan 0.000 0.490 168 Y N -0.253 119.971 120.300 -0.127 0.000 2.338 168 Y HA 0.616 5.166 4.550 0.001 0.000 0.333 168 Y C -1.212 174.582 175.900 -0.176 0.000 0.968 168 Y CA -0.993 56.962 58.100 -0.241 0.000 1.123 168 Y CB 1.670 39.836 38.460 -0.491 0.000 1.165 168 Y HN 0.303 nan 8.280 nan 0.000 0.452 169 K N 4.328 124.686 120.400 -0.071 0.000 2.159 169 K HA 0.269 4.590 4.320 0.001 0.000 0.266 169 K C -1.544 175.061 176.600 0.009 0.000 0.975 169 K CA -0.874 55.388 56.287 -0.042 0.000 0.865 169 K CB 1.650 34.155 32.500 0.008 0.000 1.087 169 K HN 0.761 nan 8.250 nan 0.000 0.446 170 Y N 2.696 123.023 120.300 0.044 0.000 2.539 170 Y HA 0.173 4.723 4.550 0.001 0.000 0.352 170 Y C 0.530 176.459 175.900 0.049 0.000 1.004 170 Y CA -0.206 57.952 58.100 0.096 0.000 1.278 170 Y CB 0.066 38.572 38.460 0.077 0.000 1.136 170 Y HN 0.352 nan 8.280 nan 0.000 0.528 171 I N 1.999 122.662 120.570 0.154 0.000 3.217 171 I HA 0.433 4.603 4.170 0.001 0.000 0.308 171 I C -0.415 175.749 176.117 0.079 0.000 1.091 171 I CA -1.552 59.803 61.300 0.092 0.000 1.013 171 I CB 1.186 39.217 38.000 0.053 0.000 1.250 171 I HN 0.171 nan 8.210 nan 0.000 0.496 172 K N 1.224 121.654 120.400 0.049 0.000 2.299 172 K HA 0.547 4.868 4.320 0.001 0.000 0.268 172 K C 0.227 176.839 176.600 0.020 0.000 1.075 172 K CA 0.557 56.865 56.287 0.035 0.000 0.936 172 K CB 0.327 32.844 32.500 0.028 0.000 1.228 172 K HN 0.778 nan 8.250 nan 0.000 0.454 173 G N 1.811 110.619 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.566 3.960 0.001 0.000 0.214 173 G HA3 -0.395 3.566 3.960 0.001 0.000 0.214 173 G C 1.066 175.963 174.900 -0.005 0.000 1.151 173 G CA 0.506 45.606 45.100 0.001 0.000 0.684 173 G HN 0.615 nan 8.290 nan 0.000 0.518 174 T N -0.690 113.865 114.554 0.002 0.000 2.937 174 T HA 0.325 4.676 4.350 0.001 0.000 0.260 174 T C 1.989 176.685 174.700 -0.006 0.000 1.051 174 T CA 1.716 63.815 62.100 -0.001 0.000 1.141 174 T CB -0.231 68.640 68.868 0.006 0.000 0.879 174 T HN 1.746 nan 8.240 nan 0.000 0.459 175 S N 1.867 117.571 115.700 0.006 0.000 4.092 175 S HA -0.279 4.192 4.470 0.001 0.000 0.538 175 S C 0.148 174.759 174.600 0.018 0.000 0.930 175 S CA 1.761 59.968 58.200 0.012 0.000 3.400 175 S CB -1.419 61.774 63.200 -0.012 0.000 2.347 175 S HN 1.064 nan 8.310 nan 0.000 0.539 176 Y N 0.941 121.144 120.300 -0.161 0.000 2.338 176 Y HA 0.686 5.236 4.550 0.001 0.000 0.333 176 Y C -0.359 175.376 175.900 -0.276 0.000 0.968 176 Y CA -0.174 57.775 58.100 -0.251 0.000 1.123 176 Y CB 1.487 39.724 38.460 -0.372 0.000 1.165 176 Y HN 0.546 nan 8.280 nan 0.000 0.452 177 T N 1.614 116.091 114.554 -0.127 0.000 2.812 177 T HA 0.444 4.795 4.350 0.001 0.000 0.282 177 T C -0.933 173.736 174.700 -0.052 0.000 0.990 177 T CA -0.683 61.343 62.100 -0.124 0.000 0.960 177 T CB 0.337 69.180 68.868 -0.042 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.285 123.615 120.300 0.050 0.000 2.717 178 Y HA 0.100 4.651 4.550 0.001 0.000 0.330 178 Y C 1.772 177.697 175.900 0.042 0.000 1.217 178 Y CA -0.399 57.740 58.100 0.065 0.000 1.506 178 Y CB 0.063 38.529 38.460 0.010 0.000 1.268 178 Y HN 0.860 nan 8.280 nan 0.000 0.561 179 Y N 1.655 122.022 120.300 0.112 0.000 2.114 179 Y HA 0.198 4.748 4.550 0.001 0.000 0.284 179 Y C 1.182 177.115 175.900 0.056 0.000 1.143 179 Y CA 0.842 58.974 58.100 0.054 0.000 1.135 179 Y CB -0.426 38.049 38.460 0.024 0.000 0.980 179 Y HN 0.581 nan 8.280 nan 0.000 0.499 180 G N -0.689 107.530 108.800 -0.967 0.000 2.450 180 G HA2 0.419 4.379 3.960 0.001 0.000 0.273 180 G HA3 0.419 4.379 3.960 0.001 0.000 0.273 180 G C -1.821 172.649 174.900 -0.717 0.000 1.221 180 G CA -0.858 43.805 45.100 -0.728 0.000 0.900 180 G HN 0.189 nan 8.290 nan 0.000 0.483 181 E N 0.236 120.162 120.200 -0.457 0.000 2.266 181 E HA 0.487 4.838 4.350 0.001 0.000 0.268 181 E C -0.417 176.102 176.600 -0.135 0.000 0.879 181 E CA -0.685 55.563 56.400 -0.253 0.000 0.762 181 E CB 2.084 31.689 29.700 -0.158 0.000 1.199 181 E HN 0.618 nan 8.360 nan 0.000 0.422 182 S N 2.210 117.889 115.700 -0.034 0.000 2.509 182 S HA 0.043 4.513 4.470 0.001 0.000 0.287 182 S C 0.221 174.826 174.600 0.008 0.000 1.248 182 S CA -0.223 58.001 58.200 0.039 0.000 1.089 182 S CB 0.254 63.489 63.200 0.058 0.000 0.900 182 S HN 0.752 nan 8.310 nan 0.000 0.496 183 D N 1.437 121.848 120.400 0.019 0.000 2.760 183 D HA -0.195 4.446 4.640 0.001 0.000 0.244 183 D C 0.041 176.335 176.300 -0.011 0.000 1.123 183 D CA 0.722 54.726 54.000 0.007 0.000 0.719 183 D CB -1.538 39.267 40.800 0.008 0.000 1.045 183 D HN 0.745 nan 8.370 nan 0.000 0.426 184 I N -0.038 120.520 120.570 -0.021 0.000 2.916 184 I HA -0.150 4.020 4.170 0.001 0.000 0.267 184 I C 1.696 177.803 176.117 -0.016 0.000 1.263 184 I CA 0.949 62.228 61.300 -0.034 0.000 1.471 184 I CB 0.027 37.993 38.000 -0.057 0.000 1.089 184 I HN 0.226 nan 8.210 nan 0.000 0.468 185 D N 0.875 121.273 120.400 -0.004 0.000 2.351 185 D HA -0.212 4.429 4.640 0.001 0.000 0.216 185 D C 2.288 178.587 176.300 -0.001 0.000 0.968 185 D CA 0.846 54.849 54.000 0.005 0.000 0.899 185 D CB 0.113 40.919 40.800 0.009 0.000 0.907 185 D HN 0.448 nan 8.370 nan 0.000 0.514 186 R N -0.447 120.049 120.500 -0.007 0.000 2.119 186 R HA -0.017 4.323 4.340 0.001 0.000 0.222 186 R C 0.278 176.572 176.300 -0.010 0.000 1.088 186 R CA 0.229 56.323 56.100 -0.011 0.000 0.984 186 R CB -0.309 29.984 30.300 -0.012 0.000 0.884 186 R HN 0.080 nan 8.270 nan 0.000 0.447 187 L N 3.354 124.572 121.223 -0.008 0.000 2.361 187 L HA 0.175 4.516 4.340 0.001 0.000 0.278 187 L C -0.191 176.686 176.870 0.012 0.000 1.113 187 L CA 0.443 55.281 54.840 -0.003 0.000 0.849 187 L CB 0.909 42.961 42.059 -0.013 0.000 1.155 187 L HN 0.349 nan 8.230 nan 0.000 0.452 188 S N 4.242 119.954 115.700 0.019 0.000 2.668 188 S HA 0.629 5.100 4.470 0.001 0.000 0.277 188 S C -0.632 173.992 174.600 0.039 0.000 1.170 188 S CA -1.050 57.172 58.200 0.037 0.000 0.994 188 S CB 2.347 65.535 63.200 -0.020 0.000 1.051 188 S HN 0.649 nan 8.310 nan 0.000 0.484 189 R N 2.282 122.790 120.500 0.015 0.000 2.387 189 R HA 0.486 4.826 4.340 0.001 0.000 0.314 189 R C -1.777 174.519 176.300 -0.006 0.000 0.958 189 R CA -0.664 55.457 56.100 0.036 0.000 0.846 189 R CB 0.802 31.114 30.300 0.020 0.000 1.147 189 R HN 0.761 nan 8.270 nan 0.000 0.447 190 W N 4.358 125.664 121.300 0.010 0.000 2.316 190 W HA 0.208 4.868 4.660 0.001 0.000 0.339 190 W C -0.163 176.335 176.519 -0.034 0.000 1.002 190 W CA -0.346 56.990 57.345 -0.015 0.000 1.465 190 W CB 0.844 30.235 29.460 -0.115 0.000 1.300 190 W HN 0.400 nan 8.180 nan 0.000 0.378 191 D N 2.997 123.470 120.400 0.122 0.000 2.308 191 D HA 0.267 4.907 4.640 0.001 0.000 0.251 191 D C -0.583 175.773 176.300 0.093 0.000 1.127 191 D CA -0.132 53.919 54.000 0.085 0.000 0.876 191 D CB 0.977 41.798 40.800 0.035 0.000 1.176 191 D HN 0.227 nan 8.370 nan 0.000 0.446 192 I N 4.231 124.858 120.570 0.095 0.000 2.390 192 I HA 0.188 4.359 4.170 0.001 0.000 0.283 192 I C 1.408 177.571 176.117 0.077 0.000 1.016 192 I CA -0.412 60.944 61.300 0.093 0.000 1.151 192 I CB 1.546 39.618 38.000 0.120 0.000 1.293 192 I HN 0.179 nan 8.210 nan 0.000 0.458 193 K N 3.589 124.028 120.400 0.065 0.000 2.276 193 K HA 0.223 4.543 4.320 0.001 0.000 0.198 193 K C 0.184 176.818 176.600 0.056 0.000 1.052 193 K CA 0.480 56.799 56.287 0.054 0.000 0.984 193 K CB 0.573 33.099 32.500 0.044 0.000 0.836 193 K HN 0.494 nan 8.250 nan 0.000 0.490 194 E N 1.029 121.268 120.200 0.066 0.000 2.336 194 E HA 0.108 4.459 4.350 0.001 0.000 0.267 194 E C -1.150 175.497 176.600 0.080 0.000 0.906 194 E CA -0.478 55.964 56.400 0.070 0.000 0.781 194 E CB 1.884 31.631 29.700 0.078 0.000 1.261 194 E HN 0.068 nan 8.360 nan 0.000 0.436 195 E N 2.183 122.430 120.200 0.077 0.000 2.406 195 E HA 0.074 4.425 4.350 0.001 0.000 0.258 195 E C -0.406 176.270 176.600 0.127 0.000 1.043 195 E CA -0.189 56.262 56.400 0.084 0.000 0.929 195 E CB 0.046 29.787 29.700 0.069 0.000 0.969 195 E HN 0.326 nan 8.360 nan 0.000 0.462 196 I N 3.112 123.759 120.570 0.128 0.000 2.353 196 I HA 0.221 4.391 4.170 0.001 0.000 0.293 196 I C 0.301 176.554 176.117 0.227 0.000 0.992 196 I CA -0.460 60.949 61.300 0.181 0.000 1.268 196 I CB 0.996 39.080 38.000 0.141 0.000 1.387 196 I HN 0.569 nan 8.210 nan 0.000 0.478 197 F N 4.097 124.110 119.950 0.104 0.000 2.317 197 F HA 0.400 4.928 4.527 0.001 0.000 0.293 197 F C 0.809 176.653 175.800 0.074 0.000 1.085 197 F CA 0.577 58.622 58.000 0.074 0.000 1.390 197 F CB -0.148 38.878 39.000 0.043 0.000 1.077 197 F HN 0.639 nan 8.300 nan 0.000 0.517 198 S N -0.650 114.720 115.700 -0.551 0.000 2.570 198 S HA 0.651 5.122 4.470 0.001 0.000 0.270 198 S C -1.272 173.284 174.600 -0.074 0.000 1.149 198 S CA -0.593 57.281 58.200 -0.543 0.000 0.837 198 S CB 1.188 63.742 63.200 -1.078 0.000 1.124 198 S HN 0.448 nan 8.310 nan 0.000 0.465 199 F N 0.465 120.348 119.950 -0.111 0.000 2.711 199 F HA 0.782 5.310 4.527 0.001 0.000 0.313 199 F C -1.194 174.629 175.800 0.038 0.000 1.141 199 F CA -1.114 56.906 58.000 0.033 0.000 0.941 199 F CB 1.742 40.838 39.000 0.160 0.000 1.349 199 F HN 0.549 nan 8.300 nan 0.000 0.464 200 M N 2.620 122.407 119.600 0.312 0.000 2.124 200 M HA 0.585 5.065 4.480 0.001 0.000 0.280 200 M C -1.468 174.828 176.300 -0.006 0.000 0.954 200 M CA -0.145 55.220 55.300 0.109 0.000 0.958 200 M CB 1.298 33.972 32.600 0.124 0.000 1.611 200 M HN 1.111 nan 8.290 nan 0.000 0.449 201 G N 4.838 113.514 108.800 -0.205 0.000 2.482 201 G HA2 0.764 4.724 3.960 0.001 0.000 0.317 201 G HA3 0.764 4.724 3.960 0.001 0.000 0.317 201 G C -1.398 173.213 174.900 -0.483 0.000 1.241 201 G CA -0.567 44.041 45.100 -0.820 0.000 0.967 201 G HN 0.699 nan 8.290 nan 0.000 0.482 202 I N 1.469 121.750 120.570 -0.481 0.000 2.382 202 I HA 0.328 4.499 4.170 0.001 0.000 0.285 202 I C -0.533 175.365 176.117 -0.366 0.000 1.007 202 I CA -0.362 60.731 61.300 -0.345 0.000 1.142 202 I CB 1.579 39.370 38.000 -0.349 0.000 1.289 202 I HN 0.119 nan 8.210 nan 0.000 0.453 203 L N 6.514 127.558 121.223 -0.298 0.000 2.322 203 L HA 0.498 4.839 4.340 0.001 0.000 0.281 203 L C -1.141 175.585 176.870 -0.239 0.000 1.014 203 L CA -0.727 54.013 54.840 -0.167 0.000 0.815 203 L CB 0.791 42.839 42.059 -0.018 0.000 1.247 203 L HN 0.393 nan 8.230 nan 0.000 0.421 204 Y N 2.985 123.332 120.300 0.078 0.000 2.417 204 Y HA 0.392 4.943 4.550 0.001 0.000 0.336 204 Y C -2.217 173.719 175.900 0.061 0.000 0.961 204 Y CA -2.591 55.561 58.100 0.087 0.000 1.215 204 Y CB 0.736 39.240 38.460 0.073 0.000 1.120 204 Y HN 0.378 nan 8.280 nan 0.000 0.499 205 P HA 0.178 nan 4.420 nan 0.000 0.275 205 P C 0.230 177.587 177.300 0.095 0.000 1.228 205 P CA -0.422 62.738 63.100 0.101 0.000 0.786 205 P CB 1.641 33.381 31.700 0.067 0.000 0.927 206 K N 0.988 121.428 120.400 0.066 0.000 2.161 206 K HA 0.205 4.525 4.320 0.001 0.000 0.205 206 K C 0.251 176.874 176.600 0.038 0.000 1.035 206 K CA 0.644 56.961 56.287 0.050 0.000 0.970 206 K CB 0.056 32.578 32.500 0.036 0.000 0.866 206 K HN 0.324 nan 8.250 nan 0.000 0.461 207 L N 2.837 124.079 121.223 0.030 0.000 2.341 207 L HA 0.389 4.729 4.340 0.001 0.000 0.278 207 L C -2.424 174.459 176.870 0.022 0.000 1.005 207 L CA -2.363 52.491 54.840 0.022 0.000 0.818 207 L CB 1.731 43.799 42.059 0.015 0.000 1.259 207 L HN 0.053 nan 8.230 nan 0.000 0.418 208 P HA 0.181 nan 4.420 nan 0.000 0.278 208 P C -0.611 176.696 177.300 0.012 0.000 1.238 208 P CA -0.275 62.834 63.100 0.015 0.000 0.794 208 P CB 1.072 32.779 31.700 0.012 0.000 0.955 209 K N -1.848 118.559 120.400 0.011 0.000 3.512 209 K HA -0.072 4.249 4.320 0.001 0.000 0.309 209 K C -0.303 176.302 176.600 0.007 0.000 1.350 209 K CA 1.002 57.294 56.287 0.008 0.000 0.960 209 K CB -2.367 30.136 32.500 0.005 0.000 1.290 209 K HN 0.554 nan 8.250 nan 0.000 0.454 210 T N 2.360 116.920 114.554 0.010 0.000 2.797 210 T HA 0.332 4.682 4.350 0.001 0.000 0.279 210 T C -2.608 172.098 174.700 0.011 0.000 0.991 210 T CA -1.507 60.597 62.100 0.006 0.000 0.979 210 T CB 1.734 70.606 68.868 0.005 0.000 0.943 210 T HN -0.114 nan 8.240 nan 0.000 0.444 211 P HA 0.236 nan 4.420 nan 0.000 0.260 211 P C -1.122 176.185 177.300 0.011 0.000 1.185 211 P CA -0.118 62.982 63.100 -0.001 0.000 0.763 211 P CB 0.159 31.838 31.700 -0.035 0.000 0.776 212 A N 3.164 126.020 122.820 0.058 0.000 2.342 212 A HA 0.871 5.191 4.320 0.001 0.000 0.323 212 A C 0.336 178.005 177.584 0.142 0.000 1.125 212 A CA 0.046 52.130 52.037 0.079 0.000 0.785 212 A CB 1.576 20.627 19.000 0.086 0.000 1.221 212 A HN 0.752 nan 8.150 nan 0.000 0.463 213 G N -0.568 108.279 108.800 0.080 0.000 2.356 213 G HA2 0.554 4.514 3.960 0.001 0.000 0.266 213 G HA3 0.554 4.514 3.960 0.001 0.000 0.266 213 G C -0.899 173.978 174.900 -0.038 0.000 1.312 213 G CA 0.254 45.410 45.100 0.092 0.000 0.922 213 G HN 2.111 nan 8.290 nan 0.000 0.480 214 V N -1.527 118.336 119.914 -0.085 0.000 2.680 214 V HA 0.952 5.073 4.120 0.001 0.000 0.309 214 V C -0.097 175.762 176.094 -0.392 0.000 1.052 214 V CA -0.685 61.437 62.300 -0.297 0.000 0.908 214 V CB 1.470 33.035 31.823 -0.429 0.000 1.001 214 V HN 1.324 nan 8.190 nan 0.000 0.431 215 R N 2.625 122.821 120.500 -0.507 0.000 2.711 215 R HA 0.755 5.096 4.340 0.001 0.000 0.284 215 R C -1.869 174.018 176.300 -0.688 0.000 0.968 215 R CA -0.605 55.234 56.100 -0.435 0.000 0.924 215 R CB 1.916 32.061 30.300 -0.257 0.000 1.162 215 R HN 0.569 nan 8.270 nan 0.000 0.465 216 F N 2.007 121.723 119.950 -0.390 0.000 2.482 216 F HA 0.480 5.007 4.527 0.001 0.000 0.331 216 F C -0.295 175.171 175.800 -0.556 0.000 1.115 216 F CA -0.862 56.845 58.000 -0.489 0.000 0.955 216 F CB 1.874 40.512 39.000 -0.604 0.000 1.136 216 F HN 0.201 nan 8.300 nan 0.000 0.452 217 L N 3.062 124.246 121.223 -0.064 0.000 2.342 217 L HA 0.480 4.820 4.340 0.001 0.000 0.271 217 L C -0.354 176.713 176.870 0.329 0.000 1.008 217 L CA -1.093 53.798 54.840 0.086 0.000 0.818 217 L CB 1.536 43.617 42.059 0.038 0.000 1.296 217 L HN 0.574 nan 8.230 nan 0.000 0.427 218 D N -0.215 120.411 120.400 0.376 0.000 2.440 218 D HA 0.007 4.647 4.640 0.001 0.000 0.269 218 D C 0.541 176.926 176.300 0.141 0.000 1.249 218 D CA -0.415 53.745 54.000 0.266 0.000 1.055 218 D CB 0.366 41.263 40.800 0.162 0.000 1.104 218 D HN 0.619 nan 8.370 nan 0.000 0.561 219 D N -0.552 119.902 120.400 0.089 0.000 2.263 219 D HA -0.162 4.478 4.640 0.001 0.000 0.208 219 D C 1.673 178.004 176.300 0.051 0.000 0.971 219 D CA 0.863 54.900 54.000 0.061 0.000 0.867 219 D CB -0.669 40.156 40.800 0.042 0.000 0.929 219 D HN 0.684 nan 8.370 nan 0.000 0.492 220 I N -4.736 115.867 120.570 0.055 0.000 3.928 220 I HA 0.487 4.658 4.170 0.001 0.000 0.335 220 I C 1.208 177.353 176.117 0.046 0.000 1.325 220 I CA 0.077 61.403 61.300 0.043 0.000 1.107 220 I CB 0.132 38.154 38.000 0.036 0.000 1.014 220 I HN 0.021 nan 8.210 nan 0.000 0.400 221 G N 1.916 110.751 108.800 0.058 0.000 2.160 221 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 221 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 221 G C -0.472 174.459 174.900 0.052 0.000 1.022 221 G CA -0.246 44.883 45.100 0.049 0.000 0.741 221 G HN 0.498 nan 8.290 nan 0.000 0.508 222 N N 0.458 119.208 118.700 0.083 0.000 2.399 222 N HA 0.348 5.089 4.740 0.001 0.000 0.295 222 N C -0.277 175.309 175.510 0.126 0.000 1.048 222 N CA -0.426 52.677 53.050 0.089 0.000 0.886 222 N CB 1.566 40.109 38.487 0.094 0.000 1.185 222 N HN 0.516 nan 8.380 nan 0.000 0.487 223 E N 1.928 122.169 120.200 0.069 0.000 2.289 223 E HA 0.015 4.366 4.350 0.001 0.000 0.278 223 E C -0.130 176.529 176.600 0.099 0.000 1.032 223 E CA -0.097 56.312 56.400 0.014 0.000 0.854 223 E CB 0.530 30.208 29.700 -0.037 0.000 1.046 223 E HN 0.644 nan 8.360 nan 0.000 0.409 224 Y N 1.692 122.034 120.300 0.071 0.000 2.638 224 Y HA 0.374 4.924 4.550 0.001 0.000 0.275 224 Y C 0.673 176.627 175.900 0.090 0.000 1.122 224 Y CA -0.379 57.764 58.100 0.072 0.000 1.266 224 Y CB 0.577 39.078 38.460 0.067 0.000 1.317 224 Y HN 0.309 nan 8.280 nan 0.000 0.501 225 T N 0.630 115.061 114.554 -0.205 0.000 2.900 225 T HA 0.816 5.166 4.350 0.001 0.000 0.303 225 T C -1.790 172.870 174.700 -0.067 0.000 1.142 225 T CA -0.184 61.893 62.100 -0.039 0.000 1.007 225 T CB 1.567 70.486 68.868 0.085 0.000 1.156 225 T HN 0.637 nan 8.240 nan 0.000 0.490 226 A N 3.395 126.175 122.820 -0.067 0.000 2.517 226 A HA 0.667 4.987 4.320 0.001 0.000 0.297 226 A C -1.315 176.110 177.584 -0.265 0.000 1.050 226 A CA -0.650 51.306 52.037 -0.134 0.000 0.694 226 A CB 1.113 20.030 19.000 -0.138 0.000 1.277 226 A HN 0.662 nan 8.150 nan 0.000 0.400 227 I N 2.930 123.336 120.570 -0.274 0.000 2.377 227 I HA 0.364 4.534 4.170 0.001 0.000 0.282 227 I C -0.313 175.543 176.117 -0.436 0.000 1.091 227 I CA -0.520 60.545 61.300 -0.392 0.000 1.207 227 I CB 0.069 37.999 38.000 -0.118 0.000 1.429 227 I HN 0.283 nan 8.210 nan 0.000 0.491 228 V N 6.953 126.514 119.914 -0.589 0.000 2.540 228 V HA 0.583 4.704 4.120 0.001 0.000 0.302 228 V C -0.997 174.717 176.094 -0.634 0.000 1.035 228 V CA -0.431 61.594 62.300 -0.458 0.000 0.873 228 V CB 2.401 34.087 31.823 -0.228 0.000 0.992 228 V HN 0.382 nan 8.190 nan 0.000 0.428 229 F N 5.119 125.018 119.950 -0.085 0.000 2.529 229 F HA 0.530 5.058 4.527 0.001 0.000 0.320 229 F C 0.213 175.971 175.800 -0.070 0.000 1.118 229 F CA -0.909 57.035 58.000 -0.094 0.000 0.915 229 F CB 1.903 40.862 39.000 -0.069 0.000 1.161 229 F HN 0.415 nan 8.300 nan 0.000 0.445 230 K N 1.083 121.535 120.400 0.086 0.000 2.296 230 K HA 0.421 4.741 4.320 0.001 0.000 0.257 230 K C -0.301 176.323 176.600 0.039 0.000 1.088 230 K CA -0.518 55.794 56.287 0.043 0.000 0.980 230 K CB 0.499 33.002 32.500 0.004 0.000 1.430 230 K HN 0.678 nan 8.250 nan 0.000 0.441 231 T N -0.475 114.103 114.554 0.040 0.000 2.788 231 T HA 0.172 4.522 4.350 0.001 0.000 0.280 231 T C 0.639 175.341 174.700 0.004 0.000 0.984 231 T CA -0.455 61.652 62.100 0.012 0.000 0.972 231 T CB 1.269 70.135 68.868 -0.005 0.000 1.039 231 T HN 0.429 nan 8.240 nan 0.000 0.530 232 E N 0.027 120.224 120.200 -0.005 0.000 2.166 232 E HA 0.209 4.559 4.350 0.001 0.000 0.192 232 E C 0.417 177.015 176.600 -0.004 0.000 0.967 232 E CA 0.822 57.219 56.400 -0.004 0.000 0.840 232 E CB 0.107 29.802 29.700 -0.008 0.000 0.795 232 E HN 0.671 nan 8.360 nan 0.000 0.470 233 Q N -0.863 118.933 119.800 -0.008 0.000 2.416 233 Q HA 0.455 4.795 4.340 0.001 0.000 0.279 233 Q C -1.058 174.941 176.000 -0.001 0.000 1.101 233 Q CA -0.820 54.980 55.803 -0.004 0.000 0.830 233 Q CB 2.584 31.318 28.738 -0.007 0.000 1.402 233 Q HN -0.126 nan 8.270 nan 0.000 0.445 234 V N 2.112 122.031 119.914 0.009 0.000 2.450 234 V HA 0.054 4.174 4.120 0.001 0.000 0.281 234 V C -0.009 176.095 176.094 0.018 0.000 1.019 234 V CA -0.449 61.863 62.300 0.020 0.000 1.062 234 V CB -0.236 31.607 31.823 0.034 0.000 0.979 234 V HN 0.550 nan 8.190 nan 0.000 0.477 235 Q N 2.921 122.725 119.800 0.008 0.000 2.340 235 Q HA 0.175 4.515 4.340 0.001 0.000 0.249 235 Q C 0.662 176.690 176.000 0.046 0.000 0.957 235 Q CA -0.342 55.456 55.803 -0.009 0.000 0.882 235 Q CB 1.176 29.877 28.738 -0.062 0.000 1.235 235 Q HN 0.699 nan 8.270 nan 0.000 0.439 236 D N 0.722 121.163 120.400 0.067 0.000 2.097 236 D HA -0.086 4.554 4.640 0.001 0.000 0.195 236 D C 0.274 176.747 176.300 0.288 0.000 0.989 236 D CA 1.670 55.784 54.000 0.189 0.000 0.827 236 D CB 0.008 40.944 40.800 0.227 0.000 0.966 236 D HN 0.586 nan 8.370 nan 0.000 0.456 237 Y N -2.221 118.091 120.300 0.020 0.000 2.592 237 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 237 Y C -1.620 174.216 175.900 -0.107 0.000 1.136 237 Y CA -1.377 56.599 58.100 -0.206 0.000 1.042 237 Y CB 0.793 38.932 38.460 -0.534 0.000 1.325 237 Y HN -0.289 nan 8.280 nan 0.000 0.457 238 I N 4.246 124.779 120.570 -0.061 0.000 2.355 238 I HA 0.332 4.502 4.170 0.001 0.000 0.288 238 I C -0.949 175.169 176.117 0.001 0.000 0.999 238 I CA -0.711 60.535 61.300 -0.090 0.000 1.163 238 I CB 1.720 39.628 38.000 -0.154 0.000 1.316 238 I HN 0.637 nan 8.210 nan 0.000 0.454 239 L N 8.590 129.860 121.223 0.079 0.000 2.259 239 L HA 0.517 4.858 4.340 0.001 0.000 0.288 239 L C -0.247 176.634 176.870 0.018 0.000 1.051 239 L CA -0.417 54.478 54.840 0.092 0.000 0.824 239 L CB 0.414 42.604 42.059 0.219 0.000 1.206 239 L HN 0.558 nan 8.230 nan 0.000 0.429 240 I N 2.404 122.962 120.570 -0.020 0.000 2.378 240 I HA 0.551 4.722 4.170 0.001 0.000 0.291 240 I C -1.040 174.978 176.117 -0.164 0.000 0.992 240 I CA -0.476 60.801 61.300 -0.038 0.000 1.154 240 I CB 1.658 39.793 38.000 0.224 0.000 1.315 240 I HN 0.445 nan 8.210 nan 0.000 0.448 241 N N 4.065 122.548 118.700 -0.362 0.000 2.354 241 N HA 0.305 5.046 4.740 0.001 0.000 0.287 241 N C 0.426 175.643 175.510 -0.488 0.000 1.016 241 N CA -0.356 52.489 53.050 -0.342 0.000 0.871 241 N CB 2.187 40.544 38.487 -0.216 0.000 1.299 241 N HN 0.815 nan 8.380 nan 0.000 0.482 242 T N -0.918 113.318 114.554 -0.531 0.000 3.129 242 T HA 0.064 4.414 4.350 0.001 0.000 0.251 242 T C 0.431 174.943 174.700 -0.312 0.000 1.117 242 T CA -0.132 61.686 62.100 -0.471 0.000 1.034 242 T CB -0.129 68.243 68.868 -0.827 0.000 0.968 242 T HN 0.332 nan 8.240 nan 0.000 0.526 243 D N 2.256 122.486 120.400 -0.284 0.000 2.487 243 D HA 0.069 4.709 4.640 0.001 0.000 0.243 243 D C 1.615 177.820 176.300 -0.157 0.000 1.154 243 D CA 0.300 54.161 54.000 -0.230 0.000 0.876 243 D CB 1.448 42.161 40.800 -0.144 0.000 1.161 243 D HN 0.107 nan 8.370 nan 0.000 0.478 244 V N 2.667 122.494 119.914 -0.145 0.000 2.343 244 V HA -0.220 3.901 4.120 0.001 0.000 0.247 244 V C 1.605 177.645 176.094 -0.091 0.000 1.051 244 V CA 1.401 63.648 62.300 -0.088 0.000 1.036 244 V CB -0.443 31.344 31.823 -0.060 0.000 0.654 244 V HN 0.487 nan 8.190 nan 0.000 0.451 245 N N 1.979 120.586 118.700 -0.155 0.000 2.142 245 N HA -0.095 4.646 4.740 0.001 0.000 0.186 245 N C 0.690 176.196 175.510 -0.007 0.000 1.023 245 N CA 1.848 54.801 53.050 -0.161 0.000 0.852 245 N CB -0.341 37.846 38.487 -0.499 0.000 0.998 245 N HN 0.935 nan 8.380 nan 0.000 0.424 246 D N 0.000 120.423 120.400 0.038 0.000 2.739 246 D HA 0.079 4.720 4.640 0.001 0.000 0.335 246 D C -0.594 175.697 176.300 -0.015 0.000 1.216 246 D CA -0.299 53.743 54.000 0.070 0.000 0.808 246 D CB -0.599 40.302 40.800 0.169 0.000 1.121 246 D HN -0.017 nan 8.370 nan 0.000 0.499 247 E N 0.441 120.616 120.200 -0.041 0.000 2.415 247 E HA 0.144 4.494 4.350 0.001 0.000 0.260 247 E C -0.661 175.855 176.600 -0.140 0.000 1.016 247 E CA 0.540 56.875 56.400 -0.107 0.000 0.924 247 E CB 0.617 30.329 29.700 0.019 0.000 0.961 247 E HN 0.157 nan 8.360 nan 0.000 0.459 248 T N 4.341 118.696 114.554 -0.332 0.000 2.840 248 T HA 0.393 4.743 4.350 0.001 0.000 0.287 248 T C -1.541 172.889 174.700 -0.450 0.000 0.991 248 T CA -0.464 61.496 62.100 -0.234 0.000 0.964 248 T CB 0.291 69.103 68.868 -0.094 0.000 0.954 248 T HN 0.267 nan 8.240 nan 0.000 0.438 249 Y N 3.090 123.438 120.300 0.079 0.000 2.346 249 Y HA 0.544 5.095 4.550 0.001 0.000 0.332 249 Y C 0.107 175.986 175.900 -0.035 0.000 0.985 249 Y CA -1.008 57.129 58.100 0.062 0.000 1.112 249 Y CB 1.665 40.249 38.460 0.206 0.000 1.170 249 Y HN 0.548 nan 8.280 nan 0.000 0.447 250 Q N 1.197 121.001 119.800 0.006 0.000 2.426 250 Q HA 0.714 5.054 4.340 0.001 0.000 0.278 250 Q C -1.261 174.640 176.000 -0.165 0.000 1.007 250 Q CA -1.341 54.405 55.803 -0.095 0.000 0.850 250 Q CB 2.237 30.925 28.738 -0.085 0.000 1.427 250 Q HN 0.819 nan 8.270 nan 0.000 0.391 251 G N 1.325 109.962 108.800 -0.273 0.000 2.335 251 G HA2 0.533 4.493 3.960 0.001 0.000 0.314 251 G HA3 0.533 4.493 3.960 0.001 0.000 0.314 251 G C -1.631 173.057 174.900 -0.353 0.000 1.129 251 G CA -0.473 44.466 45.100 -0.267 0.000 0.912 251 G HN 0.482 nan 8.290 nan 0.000 0.443 252 W N 1.549 122.546 121.300 -0.504 0.000 2.429 252 W HA 0.578 5.239 4.660 0.001 0.000 0.314 252 W C 0.384 176.688 176.519 -0.357 0.000 1.062 252 W CA -0.692 56.328 57.345 -0.541 0.000 1.211 252 W CB 2.041 30.847 29.460 -1.090 0.000 1.305 252 W HN 0.284 nan 8.180 nan 0.000 0.476 253 K N 3.263 123.652 120.400 -0.018 0.000 2.640 253 K HA 0.501 4.822 4.320 0.001 0.000 0.245 253 K C 0.638 177.277 176.600 0.065 0.000 0.962 253 K CA 0.307 56.604 56.287 0.017 0.000 0.896 253 K CB 0.858 33.342 32.500 -0.026 0.000 1.147 253 K HN 0.684 nan 8.250 nan 0.000 0.445 254 G N 2.166 111.037 108.800 0.118 0.000 2.574 254 G HA2 -0.417 3.544 3.960 0.001 0.000 0.301 254 G HA3 -0.417 3.544 3.960 0.001 0.000 0.301 254 G C 0.612 175.635 174.900 0.205 0.000 1.166 254 G CA 0.801 45.979 45.100 0.130 0.000 0.971 254 G HN 0.688 nan 8.290 nan 0.000 0.542 255 T N -1.706 112.947 114.554 0.165 0.000 3.054 255 T HA 0.486 4.837 4.350 0.001 0.000 0.255 255 T C 0.714 175.495 174.700 0.134 0.000 1.035 255 T CA 1.270 63.502 62.100 0.221 0.000 0.941 255 T CB 0.286 69.238 68.868 0.140 0.000 1.026 255 T HN 0.876 nan 8.240 nan 0.000 0.533 256 T N 2.766 117.319 114.554 -0.001 0.000 2.767 256 T HA 0.708 5.058 4.350 0.001 0.000 0.288 256 T C -0.121 174.269 174.700 -0.517 0.000 0.963 256 T CA -0.650 61.331 62.100 -0.198 0.000 1.019 256 T CB 1.375 70.164 68.868 -0.131 0.000 0.923 256 T HN 0.436 nan 8.240 nan 0.000 0.468 257 A N 3.648 125.981 122.820 -0.812 0.000 2.276 257 A HA 0.742 5.063 4.320 0.001 0.000 0.316 257 A C -0.662 176.549 177.584 -0.621 0.000 1.229 257 A CA -0.646 50.660 52.037 -1.219 0.000 0.851 257 A CB 0.331 18.424 19.000 -1.513 0.000 1.165 257 A HN 0.761 nan 8.150 nan 0.000 0.513 258 L N 2.250 123.160 121.223 -0.521 0.000 2.341 258 L HA 0.382 4.723 4.340 0.001 0.000 0.278 258 L C 0.045 176.784 176.870 -0.218 0.000 1.005 258 L CA -0.469 54.197 54.840 -0.290 0.000 0.818 258 L CB 1.848 43.769 42.059 -0.231 0.000 1.259 258 L HN 0.810 nan 8.230 nan 0.000 0.418 259 N N 3.515 122.147 118.700 -0.115 0.000 2.442 259 N HA 0.150 4.891 4.740 0.001 0.000 0.265 259 N C 0.129 175.648 175.510 0.015 0.000 1.138 259 N CA 0.249 53.288 53.050 -0.018 0.000 0.956 259 N CB 0.584 39.098 38.487 0.045 0.000 1.067 259 N HN 0.626 nan 8.380 nan 0.000 0.474 260 L N 3.659 124.892 121.223 0.017 0.000 2.628 260 L HA 0.134 4.475 4.340 0.001 0.000 0.229 260 L C 1.340 178.321 176.870 0.185 0.000 1.137 260 L CA -0.214 54.623 54.840 -0.004 0.000 0.909 260 L CB -0.438 41.399 42.059 -0.371 0.000 1.137 260 L HN 0.576 nan 8.230 nan 0.000 0.470 261 F N 3.195 123.207 119.950 0.104 0.000 2.065 261 F HA -0.139 4.388 4.527 0.001 0.000 0.298 261 F C -0.662 175.221 175.800 0.139 0.000 1.112 261 F CA 1.585 59.646 58.000 0.101 0.000 1.212 261 F CB -1.240 37.838 39.000 0.129 0.000 0.975 261 F HN 0.092 nan 8.300 nan 0.000 0.476 262 P HA -0.069 nan 4.420 nan 0.000 0.225 262 P C 1.887 179.117 177.300 -0.118 0.000 1.156 262 P CA 1.000 63.928 63.100 -0.286 0.000 0.787 262 P CB 0.007 31.660 31.700 -0.079 0.000 0.802 263 V N -1.157 118.714 119.914 -0.072 0.000 3.129 263 V HA -0.002 4.118 4.120 0.001 0.000 0.259 263 V C 1.430 177.461 176.094 -0.105 0.000 1.116 263 V CA 0.411 62.694 62.300 -0.029 0.000 1.127 263 V CB -0.658 31.186 31.823 0.036 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.673 120.114 119.600 -0.265 0.000 2.252 264 M HA 0.048 4.528 4.480 0.001 0.000 0.333 264 M C 0.024 175.822 176.300 -0.836 0.000 1.111 264 M CA 0.512 55.435 55.300 -0.627 0.000 1.140 264 M CB 0.306 32.436 32.600 -0.784 0.000 1.538 264 M HN 0.113 nan 8.290 nan 0.000 0.448 265 D N 3.540 123.563 120.400 -0.627 0.000 2.339 265 D HA 0.107 4.747 4.640 0.001 0.000 0.241 265 D C 0.082 176.153 176.300 -0.381 0.000 1.183 265 D CA -0.028 53.735 54.000 -0.396 0.000 0.859 265 D CB 0.403 41.070 40.800 -0.221 0.000 1.067 265 D HN 0.487 nan 8.370 nan 0.000 0.484 266 F N 1.837 121.731 119.950 -0.093 0.000 2.367 266 F HA -0.024 4.503 4.527 0.001 0.000 0.298 266 F C 2.323 178.110 175.800 -0.021 0.000 1.094 266 F CA 0.261 58.220 58.000 -0.068 0.000 1.409 266 F CB 0.150 39.093 39.000 -0.095 0.000 1.064 266 F HN 0.327 nan 8.300 nan 0.000 0.528 267 E N 0.428 120.710 120.200 0.137 0.000 2.112 267 E HA -0.055 4.296 4.350 0.001 0.000 0.190 267 E C 2.259 178.903 176.600 0.073 0.000 0.979 267 E CA 0.677 57.131 56.400 0.090 0.000 0.814 267 E CB -0.296 29.441 29.700 0.061 0.000 0.762 267 E HN 0.420 nan 8.360 nan 0.000 0.460 268 R N -0.203 120.321 120.500 0.039 0.000 2.115 268 R HA -0.085 4.255 4.340 0.001 0.000 0.226 268 R C 0.742 177.093 176.300 0.084 0.000 1.100 268 R CA 0.385 56.499 56.100 0.024 0.000 0.980 268 R CB -0.171 30.102 30.300 -0.046 0.000 0.875 268 R HN 0.058 nan 8.270 nan 0.000 0.445 269 Y N 2.026 122.297 120.300 -0.048 0.000 2.530 269 Y HA 0.061 4.611 4.550 0.001 0.000 0.340 269 Y C 1.034 176.959 175.900 0.041 0.000 1.247 269 Y CA -0.781 57.310 58.100 -0.015 0.000 1.727 269 Y CB -0.267 38.147 38.460 -0.077 0.000 1.613 269 Y HN -0.183 nan 8.280 nan 0.000 0.464 270 R N 0.594 121.282 120.500 0.313 0.000 2.100 270 R HA 0.053 4.394 4.340 0.001 0.000 0.220 270 R C 0.422 176.865 176.300 0.239 0.000 1.091 270 R CA 1.107 57.341 56.100 0.224 0.000 0.986 270 R CB 0.289 30.698 30.300 0.182 0.000 0.888 270 R HN 0.506 nan 8.270 nan 0.000 0.444 271 T N -2.072 112.678 114.554 0.326 0.000 2.864 271 T HA 0.326 4.677 4.350 0.001 0.000 0.299 271 T C -0.171 174.745 174.700 0.360 0.000 1.166 271 T CA -0.795 61.475 62.100 0.283 0.000 1.007 271 T CB 1.811 70.809 68.868 0.217 0.000 1.219 271 T HN 0.096 nan 8.240 nan 0.000 0.506 272 R N 1.572 122.236 120.500 0.274 0.000 2.175 272 R HA 0.315 4.655 4.340 0.001 0.000 0.202 272 R C 0.536 176.925 176.300 0.148 0.000 1.018 272 R CA 0.176 56.420 56.100 0.240 0.000 1.029 272 R CB 0.193 30.590 30.300 0.162 0.000 0.959 272 R HN 0.488 nan 8.270 nan 0.000 0.480 273 I N 3.659 124.313 120.570 0.140 0.000 2.494 273 I HA 0.029 4.199 4.170 0.001 0.000 0.289 273 I C 0.022 176.201 176.117 0.103 0.000 1.106 273 I CA -0.057 61.315 61.300 0.119 0.000 1.369 273 I CB 0.332 38.395 38.000 0.105 0.000 1.410 273 I HN 0.112 nan 8.210 nan 0.000 0.523 274 I N 6.564 127.167 120.570 0.056 0.000 2.342 274 I HA 0.250 4.420 4.170 0.001 0.000 0.291 274 I C 0.796 176.948 176.117 0.058 0.000 1.010 274 I CA -0.448 60.860 61.300 0.013 0.000 1.308 274 I CB 0.619 38.457 38.000 -0.270 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.130 125.374 120.200 0.072 0.000 2.254 275 E HA 0.332 4.683 4.350 0.001 0.000 0.261 275 E C -0.259 176.386 176.600 0.076 0.000 1.051 275 E CA -0.965 55.423 56.400 -0.021 0.000 0.902 275 E CB 1.073 30.622 29.700 -0.252 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.686 121.112 120.400 0.043 0.000 2.453 276 K HA 0.299 4.620 4.320 0.001 0.000 0.280 276 K C 0.432 177.091 176.600 0.097 0.000 1.045 276 K CA 0.445 56.772 56.287 0.067 0.000 1.059 276 K CB 0.155 32.680 32.500 0.041 0.000 0.901 276 K HN 0.691 nan 8.250 nan 0.000 0.475 277 G N 2.121 110.995 108.800 0.123 0.000 2.601 277 G HA2 0.039 4.000 3.960 0.001 0.000 0.080 277 G HA3 0.039 4.000 3.960 0.001 0.000 0.080 277 G C -1.725 173.253 174.900 0.130 0.000 1.046 277 G CA -0.478 44.704 45.100 0.137 0.000 1.143 277 G HN 0.611 nan 8.290 nan 0.000 0.507 278 Q N -1.194 118.689 119.800 0.138 0.000 2.511 278 Q HA 0.783 5.123 4.340 0.001 0.000 0.289 278 Q C -1.070 174.950 176.000 0.033 0.000 1.021 278 Q CA -0.935 54.928 55.803 0.100 0.000 0.785 278 Q CB 2.304 31.088 28.738 0.076 0.000 1.472 278 Q HN 0.734 nan 8.270 nan 0.000 0.411 279 M N 1.217 120.781 119.600 -0.059 0.000 2.364 279 M HA 0.466 4.946 4.480 0.001 0.000 0.334 279 M C -1.478 174.626 176.300 -0.326 0.000 1.107 279 M CA -0.287 54.764 55.300 -0.415 0.000 0.988 279 M CB 2.018 34.201 32.600 -0.694 0.000 1.673 279 M HN 0.812 nan 8.290 nan 0.000 0.441 280 E N 4.421 124.371 120.200 -0.416 0.000 2.212 280 E HA 0.460 4.810 4.350 0.001 0.000 0.268 280 E C -1.489 174.909 176.600 -0.337 0.000 0.902 280 E CA -0.731 55.511 56.400 -0.265 0.000 0.779 280 E CB 2.265 31.862 29.700 -0.171 0.000 1.172 280 E HN 0.669 nan 8.360 nan 0.000 0.409 281 L N 4.331 125.414 121.223 -0.233 0.000 2.255 281 L HA 0.414 4.755 4.340 0.001 0.000 0.289 281 L C -0.251 176.551 176.870 -0.114 0.000 1.046 281 L CA -0.463 54.258 54.840 -0.198 0.000 0.816 281 L CB 0.068 42.044 42.059 -0.137 0.000 1.197 281 L HN 0.369 nan 8.230 nan 0.000 0.427 282 I N 3.602 124.105 120.570 -0.110 0.000 2.337 282 I HA 0.123 4.293 4.170 0.001 0.000 0.291 282 I C 0.632 176.731 176.117 -0.030 0.000 1.046 282 I CA -0.337 60.921 61.300 -0.070 0.000 1.324 282 I CB 0.389 38.340 38.000 -0.082 0.000 1.409 282 I HN 0.720 nan 8.210 nan 0.000 0.494 283 N N 5.726 124.416 118.700 -0.016 0.000 2.714 283 N HA -0.189 4.552 4.740 0.001 0.000 0.253 283 N C -1.650 173.874 175.510 0.024 0.000 1.024 283 N CA 0.724 53.777 53.050 0.005 0.000 0.726 283 N CB -0.712 37.781 38.487 0.009 0.000 0.908 283 N HN 0.576 nan 8.380 nan 0.000 0.542 284 L N -0.026 121.211 121.223 0.023 0.000 2.408 284 L HA 0.424 4.765 4.340 0.001 0.000 0.268 284 L C 1.362 178.266 176.870 0.057 0.000 0.986 284 L CA -0.294 54.579 54.840 0.055 0.000 0.820 284 L CB 1.847 43.936 42.059 0.050 0.000 1.303 284 L HN 0.274 nan 8.230 nan 0.000 0.411 285 S N 0.794 116.546 115.700 0.086 0.000 2.441 285 S HA 0.127 4.597 4.470 0.001 0.000 0.224 285 S C 0.424 175.053 174.600 0.049 0.000 1.043 285 S CA 0.187 58.420 58.200 0.054 0.000 0.948 285 S CB 0.375 63.606 63.200 0.050 0.000 0.810 285 S HN 0.622 nan 8.310 nan 0.000 0.504 286 K N 0.037 120.514 120.400 0.128 0.000 2.532 286 K HA 0.675 4.996 4.320 0.001 0.000 0.265 286 K C -2.236 174.590 176.600 0.377 0.000 0.948 286 K CA -0.547 55.831 56.287 0.151 0.000 0.842 286 K CB 2.119 34.561 32.500 -0.097 0.000 1.392 286 K HN 0.266 nan 8.250 nan 0.000 0.436 287 A N 2.609 125.661 122.820 0.386 0.000 2.488 287 A HA 0.498 4.818 4.320 0.001 0.000 0.298 287 A C -1.730 176.133 177.584 0.465 0.000 1.044 287 A CA -0.693 51.559 52.037 0.358 0.000 0.693 287 A CB 1.514 20.601 19.000 0.145 0.000 1.272 287 A HN 0.710 nan 8.150 nan 0.000 0.402 288 E N 1.121 121.495 120.200 0.290 0.000 2.185 288 E HA 0.559 4.909 4.350 0.001 0.000 0.261 288 E C -1.821 174.819 176.600 0.068 0.000 0.879 288 E CA -0.096 56.467 56.400 0.271 0.000 0.756 288 E CB 1.936 31.747 29.700 0.185 0.000 1.152 288 E HN 0.505 nan 8.360 nan 0.000 0.416 289 F N 1.912 121.970 119.950 0.179 0.000 2.532 289 F HA 0.426 4.954 4.527 0.001 0.000 0.321 289 F C 0.187 176.035 175.800 0.081 0.000 1.089 289 F CA -0.898 57.169 58.000 0.111 0.000 0.926 289 F CB 1.655 40.692 39.000 0.060 0.000 1.168 289 F HN -0.011 nan 8.300 nan 0.000 0.459 290 K N 4.935 125.442 120.400 0.178 0.000 2.559 290 K HA 0.451 4.771 4.320 0.001 0.000 0.249 290 K C -1.032 175.566 176.600 -0.002 0.000 0.958 290 K CA -0.262 55.994 56.287 -0.052 0.000 0.901 290 K CB 2.212 34.597 32.500 -0.192 0.000 1.124 290 K HN 0.611 nan 8.250 nan 0.000 0.437 291 I N 3.889 124.461 120.570 0.003 0.000 2.353 291 I HA 0.168 4.338 4.170 0.001 0.000 0.293 291 I C 0.266 176.446 176.117 0.104 0.000 0.992 291 I CA -0.466 60.902 61.300 0.114 0.000 1.268 291 I CB 0.937 39.015 38.000 0.129 0.000 1.387 291 I HN 0.298 nan 8.210 nan 0.000 0.478 292 K N 7.350 127.880 120.400 0.218 0.000 2.425 292 K HA 0.556 4.876 4.320 0.001 0.000 0.259 292 K C -0.746 176.112 176.600 0.429 0.000 0.978 292 K CA -0.838 55.675 56.287 0.376 0.000 0.883 292 K CB 1.904 34.694 32.500 0.484 0.000 1.110 292 K HN 0.498 nan 8.250 nan 0.000 0.436 293 R N 2.759 123.555 120.500 0.493 0.000 2.437 293 R HA 0.221 4.561 4.340 0.001 0.000 0.310 293 R C -0.811 175.753 176.300 0.440 0.000 0.955 293 R CA -0.664 55.704 56.100 0.447 0.000 0.851 293 R CB 1.552 32.023 30.300 0.286 0.000 1.161 293 R HN 0.603 nan 8.270 nan 0.000 0.446 294 K N 2.018 122.603 120.400 0.308 0.000 2.202 294 K HA 0.431 4.751 4.320 0.001 0.000 0.264 294 K C -1.251 175.433 176.600 0.140 0.000 1.010 294 K CA -0.117 56.249 56.287 0.130 0.000 0.940 294 K CB 1.220 33.580 32.500 -0.233 0.000 0.983 294 K HN 0.666 nan 8.250 nan 0.000 0.475 295 A N 3.327 126.242 122.820 0.158 0.000 2.414 295 A HA 0.208 4.528 4.320 0.001 0.000 0.286 295 A C -0.080 177.610 177.584 0.177 0.000 1.073 295 A CA -0.738 51.388 52.037 0.147 0.000 0.727 295 A CB 0.909 19.988 19.000 0.132 0.000 1.215 295 A HN 0.895 nan 8.150 nan 0.000 0.430 296 D N 0.952 121.442 120.400 0.151 0.000 2.084 296 D HA -0.060 4.581 4.640 0.001 0.000 0.194 296 D C -0.191 176.295 176.300 0.311 0.000 0.990 296 D CA 2.063 56.165 54.000 0.171 0.000 0.826 296 D CB 0.193 41.070 40.800 0.128 0.000 0.971 296 D HN 0.478 nan 8.370 nan 0.000 0.453 297 F N 0.650 120.694 119.950 0.156 0.000 2.529 297 F HA 0.407 4.934 4.527 0.001 0.000 0.320 297 F C -0.640 175.186 175.800 0.044 0.000 1.118 297 F CA -0.577 57.527 58.000 0.173 0.000 0.915 297 F CB 1.526 40.588 39.000 0.104 0.000 1.161 297 F HN -0.379 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.495 119.914 -0.698 0.000 2.409 298 V HA 0.000 4.120 4.120 0.001 0.000 0.244 298 V CA 0.000 61.763 62.300 -0.895 0.000 1.235 298 V CB 0.000 31.221 31.823 -1.002 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556