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 2x5a_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 2.759 122.619 119.914 -0.089 0.000 3.083 2 V HA 0.610 4.730 4.120 0.000 0.000 0.306 2 V C 0.742 176.757 176.094 -0.132 0.000 1.077 2 V CA -0.779 61.468 62.300 -0.088 0.000 1.073 2 V CB 1.130 32.922 31.823 -0.052 0.000 1.081 2 V HN 0.840 nan 8.190 nan 0.000 0.474 3 R N 2.404 122.820 120.500 -0.141 0.000 2.537 3 R HA 0.159 4.499 4.340 0.000 0.000 0.280 3 R C -0.855 175.314 176.300 -0.218 0.000 1.058 3 R CA 0.030 56.008 56.100 -0.204 0.000 1.057 3 R CB 0.550 30.748 30.300 -0.170 0.000 0.973 3 R HN 0.761 nan 8.270 nan 0.000 0.438 4 Q N 3.758 123.420 119.800 -0.232 0.000 2.340 4 Q HA 0.283 4.623 4.340 0.000 0.000 0.268 4 Q C -1.288 174.649 176.000 -0.105 0.000 1.031 4 Q CA -0.647 55.065 55.803 -0.152 0.000 0.804 4 Q CB 2.023 30.707 28.738 -0.091 0.000 1.286 4 Q HN 0.489 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 0.000 0.000 0.325 5 Y C -0.121 175.733 175.900 -0.077 0.000 0.976 5 Y CA -0.811 57.283 58.100 -0.009 0.000 1.280 5 Y CB 1.192 39.622 38.460 -0.050 0.000 1.104 5 Y HN 0.282 nan 8.280 nan 0.000 0.486 6 K N 3.138 123.629 120.400 0.152 0.000 2.098 6 K HA 0.595 4.915 4.320 0.000 0.000 0.258 6 K C -0.902 175.684 176.600 -0.024 0.000 0.973 6 K CA -0.449 55.837 56.287 -0.002 0.000 0.898 6 K CB 1.372 33.853 32.500 -0.031 0.000 1.057 6 K HN 0.419 nan 8.250 nan 0.000 0.447 7 I N 3.730 124.225 120.570 -0.126 0.000 2.420 7 I HA 0.168 4.338 4.170 0.000 0.000 0.282 7 I C -0.584 175.504 176.117 -0.048 0.000 1.019 7 I CA -0.437 60.841 61.300 -0.036 0.000 1.130 7 I CB 0.827 38.805 38.000 -0.037 0.000 1.262 7 I HN 0.578 nan 8.210 nan 0.000 0.454 8 H N 4.457 123.586 119.070 0.098 0.000 2.473 8 H HA 0.239 4.795 4.556 0.000 0.000 0.327 8 H C 1.062 176.402 175.328 0.019 0.000 1.105 8 H CA -0.142 55.947 56.048 0.069 0.000 1.280 8 H CB 1.893 31.672 29.762 0.028 0.000 1.450 8 H HN 0.571 nan 8.280 nan 0.000 0.492 9 T N 0.075 114.701 114.554 0.120 0.000 2.698 9 T HA -0.155 4.195 4.350 0.000 0.000 0.260 9 T C 0.877 175.525 174.700 -0.086 0.000 1.044 9 T CA 0.709 62.821 62.100 0.020 0.000 1.149 9 T CB 0.024 68.923 68.868 0.052 0.000 0.864 9 T HN 0.414 nan 8.240 nan 0.000 0.419 10 N N 0.641 119.306 118.700 -0.058 0.000 2.690 10 N HA 0.342 5.082 4.740 0.000 0.000 0.255 10 N C -1.130 174.314 175.510 -0.111 0.000 1.195 10 N CA -0.430 52.541 53.050 -0.130 0.000 0.790 10 N CB 0.273 38.694 38.487 -0.110 0.000 1.216 10 N HN 0.415 nan 8.380 nan 0.000 0.528 11 L N 2.140 123.264 121.223 -0.165 0.000 2.483 11 L HA 0.113 4.453 4.340 0.000 0.000 0.276 11 L C 0.312 176.986 176.870 -0.328 0.000 1.213 11 L CA 1.012 55.659 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 0.883 nan 8.230 nan 0.000 0.487 12 D N 0.047 120.237 120.400 -0.351 0.000 3.006 12 D HA -0.131 4.509 4.640 0.000 0.000 0.205 12 D C -0.192 176.066 176.300 -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 -1.632 107.120 108.800 -0.081 0.000 2.453 13 G HA2 0.519 4.479 3.960 0.000 0.000 0.323 13 G HA3 0.519 4.479 3.960 0.000 0.000 0.323 13 G C 1.099 175.980 174.900 -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 -1.563 112.975 114.554 -0.027 0.000 2.833 14 T HA -0.159 4.191 4.350 0.000 0.000 0.269 14 T C 1.168 175.862 174.700 -0.010 0.000 1.054 14 T CA 1.707 63.793 62.100 -0.023 0.000 1.135 14 T CB -0.259 68.590 68.868 -0.031 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 -0.004 0.000 2.690 15 D HA 0.253 4.893 4.640 0.000 0.000 0.236 15 D C -0.315 175.987 176.300 0.002 0.000 1.218 15 D CA -0.615 53.386 54.000 0.002 0.000 0.829 15 D CB -0.315 40.490 40.800 0.008 0.000 1.009 15 D HN 0.198 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 0.000 0.000 0.248 16 D C -0.662 175.657 176.300 0.032 0.000 1.094 16 D CA -0.270 53.746 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 2.665 123.095 120.400 0.049 0.000 2.507 17 K HA 0.459 4.780 4.320 0.000 0.000 0.252 17 K C -1.652 174.958 176.600 0.017 0.000 0.943 17 K CA -0.821 55.474 56.287 0.014 0.000 0.808 17 K CB 1.331 33.863 32.500 0.052 0.000 1.142 17 K HN 0.197 nan 8.250 nan 0.000 0.426 18 V N 3.851 123.700 119.914 -0.108 0.000 2.435 18 V HA 0.457 4.577 4.120 0.000 0.000 0.290 18 V C -1.059 174.893 176.094 -0.236 0.000 1.030 18 V CA -0.769 61.422 62.300 -0.183 0.000 0.881 18 V CB 0.951 32.639 31.823 -0.225 0.000 0.983 18 V HN 0.703 nan 8.190 nan 0.000 0.445 19 W N 2.010 123.198 121.300 -0.186 0.000 2.417 19 W HA 0.455 5.115 4.660 0.000 0.000 0.315 19 W C -0.070 176.310 176.519 -0.232 0.000 1.045 19 W CA -0.468 56.782 57.345 -0.158 0.000 1.221 19 W CB 1.256 30.681 29.460 -0.058 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.902 123.279 120.400 -0.038 0.000 2.411 20 D HA 0.090 4.730 4.640 0.000 0.000 0.225 20 D C 0.920 177.139 176.300 -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 1.550 121.333 119.914 -0.217 0.000 3.623 21 V HA 0.074 4.194 4.120 0.000 0.000 0.271 21 V C 1.369 177.335 176.094 -0.213 0.000 1.248 21 V CA 0.507 62.594 62.300 -0.355 0.000 1.156 21 V CB -0.060 31.245 31.823 -0.864 0.000 0.870 21 V HN 0.357 nan 8.190 nan 0.000 0.453 22 T N 0.465 114.944 114.554 -0.125 0.000 3.034 22 T HA 0.174 4.524 4.350 0.000 0.000 0.248 22 T C 1.571 176.198 174.700 -0.122 0.000 1.040 22 T CA 0.844 62.880 62.100 -0.107 0.000 1.107 22 T CB -0.021 68.815 68.868 -0.054 0.000 0.932 22 T HN 0.500 nan 8.240 nan 0.000 0.474 23 N N 0.442 119.071 118.700 -0.119 0.000 2.503 23 N HA 0.190 4.930 4.740 0.000 0.000 0.210 23 N C 1.261 176.685 175.510 -0.143 0.000 1.077 23 N CA 0.201 53.175 53.050 -0.126 0.000 0.855 23 N CB 0.130 38.559 38.487 -0.097 0.000 1.323 23 N HN 0.332 nan 8.380 nan 0.000 0.452 24 G N 1.483 110.213 108.800 -0.117 0.000 2.583 24 G HA2 0.007 3.967 3.960 0.000 0.000 0.275 24 G HA3 0.007 3.967 3.960 0.000 0.000 0.275 24 G C 1.024 175.900 174.900 -0.041 0.000 1.342 24 G CA -0.142 44.906 45.100 -0.086 0.000 1.030 24 G HN -0.041 nan 8.290 nan 0.000 0.520 25 K N -1.372 119.050 120.400 0.035 0.000 2.097 25 K HA -0.020 4.301 4.320 0.000 0.000 0.205 25 K C 0.887 177.635 176.600 0.246 0.000 1.050 25 K CA 0.455 56.838 56.287 0.159 0.000 0.938 25 K CB -0.315 32.266 32.500 0.135 0.000 0.718 25 K HN 0.119 nan 8.250 nan 0.000 0.442 26 V N 2.948 122.922 119.914 0.099 0.000 2.348 26 V HA 0.147 4.267 4.120 0.000 0.000 0.270 26 V C -0.199 175.791 176.094 -0.174 0.000 1.037 26 V CA -0.402 61.839 62.300 -0.100 0.000 0.872 26 V CB 0.833 32.384 31.823 -0.453 0.000 1.002 26 V HN 0.157 nan 8.190 nan 0.000 0.464 27 R N 4.746 125.250 120.500 0.007 0.000 2.637 27 R HA 0.543 4.883 4.340 0.000 0.000 0.291 27 R C -1.343 174.959 176.300 0.003 0.000 0.963 27 R CA -0.691 55.361 56.100 -0.080 0.000 0.901 27 R CB 2.025 32.317 30.300 -0.014 0.000 1.160 27 R HN 0.427 nan 8.270 nan 0.000 0.457 28 F N 2.444 122.192 119.950 -0.336 0.000 2.408 28 F HA 0.420 4.947 4.527 0.000 0.000 0.344 28 F C -0.215 175.478 175.800 -0.178 0.000 1.112 28 F CA -0.968 56.895 58.000 -0.228 0.000 1.096 28 F CB 0.723 39.379 39.000 -0.574 0.000 1.129 28 F HN 0.360 nan 8.300 nan 0.000 0.486 29 Y N -0.340 120.229 120.300 0.449 0.000 2.581 29 Y HA 0.299 4.849 4.550 0.000 0.000 0.345 29 Y C -0.225 175.871 175.900 0.328 0.000 1.036 29 Y CA -1.519 56.802 58.100 0.369 0.000 1.042 29 Y CB 1.357 39.973 38.460 0.261 0.000 1.289 29 Y HN 0.511 nan 8.280 nan 0.000 0.471 30 Q N 1.461 121.521 119.800 0.434 0.000 2.434 30 Q HA -0.176 4.164 4.340 0.000 0.000 0.366 30 Q C -2.541 173.505 176.000 0.075 0.000 1.398 30 Q CA -0.238 55.701 55.803 0.227 0.000 1.074 30 Q CB -0.956 27.875 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 0.723 177.882 177.300 -0.236 0.000 1.204 31 P CA 0.516 63.356 63.100 -0.433 0.000 0.768 31 P CB 1.355 32.865 31.700 -0.316 0.000 0.842 32 S N 2.831 118.355 115.700 -0.294 0.000 2.354 32 S HA -0.150 4.320 4.470 0.000 0.000 0.219 32 S C 0.789 175.344 174.600 -0.076 0.000 1.035 32 S CA 1.030 59.144 58.200 -0.143 0.000 1.037 32 S CB -0.612 62.504 63.200 -0.140 0.000 0.956 32 S HN 0.594 nan 8.310 nan 0.000 0.428 33 N N -0.557 118.095 118.700 -0.080 0.000 2.369 33 N HA 0.461 5.201 4.740 0.000 0.000 0.287 33 N C -0.629 174.904 175.510 0.038 0.000 1.067 33 N CA -0.451 52.603 53.050 0.007 0.000 0.888 33 N CB 1.669 40.170 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 0.000 0.000 0.242 34 L C 1.546 178.621 176.870 0.341 0.000 1.136 34 L CA -0.156 54.835 54.840 0.251 0.000 0.933 34 L CB 0.252 42.471 42.059 0.266 0.000 1.241 34 L HN 0.558 nan 8.230 nan 0.000 0.522 35 G N 0.842 109.843 108.800 0.335 0.000 2.580 35 G HA2 0.484 4.444 3.960 0.000 0.000 0.225 35 G HA3 0.484 4.444 3.960 0.000 0.000 0.225 35 G C -0.564 174.545 174.900 0.350 0.000 1.521 35 G CA -0.068 45.330 45.100 0.496 0.000 1.068 35 G HN 0.031 nan 8.290 nan 0.000 0.564 36 L N -3.751 117.624 121.223 0.254 0.000 2.540 36 L HA 0.676 5.016 4.340 0.000 0.000 0.256 36 L C -0.980 175.936 176.870 0.077 0.000 1.001 36 L CA -1.091 53.839 54.840 0.149 0.000 0.843 36 L CB 1.680 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 0.153 119.981 119.800 0.047 0.000 2.345 37 Q HA 0.844 5.184 4.340 0.000 0.000 0.268 37 Q C -0.977 175.035 176.000 0.020 0.000 1.054 37 Q CA -0.748 55.071 55.803 0.026 0.000 0.835 37 Q CB 2.359 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 0.587 116.295 115.700 0.013 0.000 2.547 38 S HA 0.499 4.969 4.470 0.000 0.000 0.281 38 S C -1.346 173.260 174.600 0.010 0.000 1.118 38 S CA -0.542 57.665 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 0.000 0.000 0.321 39 T C 0.600 175.311 174.700 0.018 0.000 1.075 39 T CA -0.644 61.465 62.100 0.014 0.000 0.966 39 T CB -0.257 68.618 68.868 0.013 0.000 1.001 39 T HN 0.678 nan 8.240 nan 0.000 0.476 40 N N 4.217 122.930 118.700 0.021 0.000 2.467 40 N HA -0.037 4.703 4.740 0.000 0.000 0.184 40 N C -0.012 175.522 175.510 0.040 0.000 1.106 40 N CA 0.011 53.077 53.050 0.026 0.000 0.892 40 N CB -0.007 38.492 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 -0.183 4.557 4.740 0.000 0.000 0.251 41 N C -0.711 174.864 175.510 0.109 0.000 1.031 41 N CA 0.561 53.652 53.050 0.068 0.000 0.720 41 N CB -1.809 36.713 38.487 0.058 0.000 0.930 41 N HN 0.406 nan 8.380 nan 0.000 0.543 42 I N 1.051 121.677 120.570 0.093 0.000 2.363 42 I HA 0.129 4.299 4.170 0.000 0.000 0.292 42 I C 0.912 177.116 176.117 0.145 0.000 1.075 42 I CA -0.408 60.947 61.300 0.092 0.000 1.333 42 I CB 0.284 38.302 38.000 0.031 0.000 1.415 42 I HN 0.178 nan 8.210 nan 0.000 0.502 43 W N 7.870 129.169 121.300 -0.002 0.000 2.520 43 W HA 0.541 5.201 4.660 0.000 0.000 0.323 43 W C -1.618 174.900 176.519 -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 3.237 122.747 119.800 -0.483 0.000 2.333 44 Q HA 0.313 4.653 4.340 0.000 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 2.518 31.083 28.738 -0.287 0.000 1.290 44 Q HN 0.429 nan 8.270 nan 0.000 0.449 45 S N 2.403 117.546 115.700 -0.928 0.000 2.456 45 S HA 0.226 4.696 4.470 0.000 0.000 0.316 45 S C -0.049 174.388 174.600 -0.272 0.000 1.089 45 S CA -0.361 57.488 58.200 -0.586 0.000 1.101 45 S CB 0.208 63.097 63.200 -0.518 0.000 0.995 45 S HN 0.827 nan 8.310 nan 0.000 0.468 46 N N 3.532 122.143 118.700 -0.147 0.000 2.707 46 N HA -0.218 4.522 4.740 0.000 0.000 0.253 46 N C 0.896 176.349 175.510 -0.095 0.000 0.998 46 N CA 1.719 54.717 53.050 -0.087 0.000 0.751 46 N CB -1.160 37.295 38.487 -0.053 0.000 0.920 46 N HN 1.299 nan 8.380 nan 0.000 0.539 47 G N -1.614 107.118 108.800 -0.113 0.000 2.304 47 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 47 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 47 G C 0.289 175.117 174.900 -0.119 0.000 1.014 47 G CA 0.412 45.453 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.045 122.526 120.570 -0.149 0.000 2.474 48 I HA 0.543 4.713 4.170 0.000 0.000 0.287 48 I C 1.101 177.082 176.117 -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 5.464 114.156 108.800 -0.180 0.000 2.335 49 G HA2 0.590 4.550 3.960 0.000 0.000 0.316 49 G HA3 0.590 4.550 3.960 0.000 0.000 0.316 49 G C -0.853 173.946 174.900 -0.170 0.000 1.129 49 G CA -0.372 44.609 45.100 -0.198 0.000 0.899 49 G HN 0.383 nan 8.290 nan 0.000 0.448 50 V N 4.046 123.826 119.914 -0.222 0.000 2.459 50 V HA 0.494 4.614 4.120 0.000 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 1.698 33.486 31.823 -0.059 0.000 0.985 50 V HN 0.826 nan 8.190 nan 0.000 0.438 51 M N 3.764 123.391 119.600 0.044 0.000 2.205 51 M HA 0.599 5.079 4.480 0.000 0.000 0.344 51 M C 0.758 177.106 176.300 0.081 0.000 1.085 51 M CA -0.210 55.125 55.300 0.060 0.000 1.001 51 M CB 1.497 34.114 32.600 0.029 0.000 1.626 51 M HN 0.806 nan 8.290 nan 0.000 0.442 52 G N 2.272 111.127 108.800 0.091 0.000 3.152 52 G HA2 0.295 4.255 3.960 0.000 0.000 0.157 52 G HA3 0.295 4.255 3.960 0.000 0.000 0.157 52 G C -0.488 174.440 174.900 0.047 0.000 1.786 52 G CA 0.104 45.248 45.100 0.075 0.000 1.055 52 G HN 0.702 nan 8.290 nan 0.000 0.528 53 T N -1.171 113.405 114.554 0.036 0.000 2.807 53 T HA 0.559 4.909 4.350 0.000 0.000 0.279 53 T C -0.103 174.611 174.700 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 70.610 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 0.373 4.713 4.340 0.000 0.000 0.328 54 R C -0.947 175.361 176.300 0.013 0.000 1.067 54 R CA -0.517 55.593 56.100 0.017 0.000 0.924 54 R CB -0.024 30.285 30.300 0.015 0.000 1.013 54 R HN 0.626 nan 8.270 nan 0.000 0.454 55 S N 5.002 120.709 115.700 0.012 0.000 2.415 55 S HA 0.265 4.735 4.470 0.000 0.000 0.313 55 S C 0.243 174.848 174.600 0.007 0.000 1.067 55 S CA -0.882 57.322 58.200 0.007 0.000 1.099 55 S CB 0.194 63.397 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.496 124.071 120.570 0.007 0.000 2.494 56 I HA 0.098 4.268 4.170 0.000 0.000 0.289 56 I C 0.616 176.735 176.117 0.003 0.000 1.106 56 I CA 0.566 61.873 61.300 0.011 0.000 1.369 56 I CB 0.022 38.034 38.000 0.020 0.000 1.410 56 I HN 0.470 nan 8.210 nan 0.000 0.523 57 T N 6.271 120.829 114.554 0.005 0.000 2.799 57 T HA 0.353 4.703 4.350 0.000 0.000 0.286 57 T C -0.103 174.595 174.700 -0.002 0.000 0.973 57 T CA -0.784 61.315 62.100 -0.002 0.000 1.035 57 T CB 0.935 69.803 68.868 0.000 0.000 0.932 57 T HN 0.338 nan 8.240 nan 0.000 0.469 58 Q N 3.463 123.252 119.800 -0.019 0.000 2.271 58 Q HA 0.415 4.755 4.340 0.000 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 1.719 30.411 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 0.838 120.626 119.800 -0.020 0.000 2.315 60 Q HA 0.147 4.487 4.340 0.000 0.000 0.289 60 Q C -0.080 175.896 176.000 -0.040 0.000 1.044 60 Q CA 0.475 56.271 55.803 -0.011 0.000 0.920 60 Q CB 0.053 28.785 28.738 -0.010 0.000 1.214 60 Q HN 0.403 nan 8.270 nan 0.000 0.392 61 I N 2.042 122.595 120.570 -0.029 0.000 2.336 61 I HA 0.215 4.385 4.170 0.000 0.000 0.292 61 I C 0.129 176.156 176.117 -0.151 0.000 0.991 61 I CA -0.294 60.912 61.300 -0.157 0.000 1.227 61 I CB 1.150 39.016 38.000 -0.223 0.000 1.366 61 I HN 0.546 nan 8.210 nan 0.000 0.466 62 E N 6.668 126.700 120.200 -0.280 0.000 2.145 62 E HA 0.447 4.797 4.350 0.000 0.000 0.270 62 E C -1.602 174.787 176.600 -0.351 0.000 0.906 62 E CA -0.586 55.694 56.400 -0.201 0.000 0.761 62 E CB 1.120 30.749 29.700 -0.118 0.000 1.116 62 E HN 0.353 nan 8.360 nan 0.000 0.408 63 F N 2.552 122.398 119.950 -0.174 0.000 2.458 63 F HA 0.352 4.879 4.527 0.000 0.000 0.330 63 F C 0.703 176.430 175.800 -0.120 0.000 1.082 63 F CA -0.850 57.013 58.000 -0.229 0.000 0.995 63 F CB 1.455 40.049 39.000 -0.677 0.000 1.170 63 F HN 0.234 nan 8.300 nan 0.000 0.478 64 K N 3.240 123.770 120.400 0.217 0.000 2.183 64 K HA 0.279 4.599 4.320 0.000 0.000 0.272 64 K C -0.956 175.816 176.600 0.285 0.000 1.113 64 K CA -0.598 55.816 56.287 0.212 0.000 0.949 64 K CB 0.179 32.816 32.500 0.228 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.545 124.896 121.223 0.214 0.000 2.369 65 L HA 0.201 4.542 4.340 0.000 0.000 0.279 65 L C -0.744 176.258 176.870 0.219 0.000 1.108 65 L CA 0.414 55.411 54.840 0.261 0.000 0.852 65 L CB 0.674 42.885 42.059 0.253 0.000 1.169 65 L HN 0.410 nan 8.230 nan 0.000 0.452 66 E N 2.144 122.482 120.200 0.229 0.000 2.212 66 E HA 0.585 4.935 4.350 0.000 0.000 0.268 66 E C -0.790 175.797 176.600 -0.022 0.000 0.902 66 E CA -0.431 56.029 56.400 0.099 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 -0.637 113.833 114.554 -0.141 0.000 2.855 67 T HA 0.520 4.870 4.350 0.000 0.000 0.281 67 T C -0.367 174.165 174.700 -0.279 0.000 1.007 67 T CA -0.619 61.430 62.100 -0.085 0.000 1.009 67 T CB 0.395 69.263 68.868 0.001 0.000 0.983 67 T HN 0.317 nan 8.240 nan 0.000 0.455 68 F N 1.623 121.619 119.950 0.077 0.000 2.928 68 F HA 0.458 4.985 4.527 0.000 0.000 0.337 68 F C 1.458 177.291 175.800 0.054 0.000 1.259 68 F CA -0.954 57.088 58.000 0.070 0.000 1.267 68 F CB 0.293 39.332 39.000 0.065 0.000 0.986 68 F HN 0.946 nan 8.300 nan 0.000 0.507 69 G N 0.150 109.032 108.800 0.138 0.000 2.569 69 G HA2 0.146 4.106 3.960 0.000 0.000 0.249 69 G HA3 0.146 4.106 3.960 0.000 0.000 0.249 69 G C 0.626 175.576 174.900 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 -0.649 119.594 120.200 0.071 0.000 2.318 70 E HA 0.079 4.430 4.350 0.000 0.000 0.193 70 E C 1.100 177.724 176.600 0.040 0.000 0.998 70 E CA 0.716 57.150 56.400 0.056 0.000 0.859 70 E CB 0.335 30.065 29.700 0.050 0.000 0.812 70 E HN 0.475 nan 8.360 nan 0.000 0.492 71 S N -1.064 114.659 115.700 0.039 0.000 2.661 71 S HA 0.311 4.781 4.470 0.000 0.000 0.285 71 S C 0.583 175.200 174.600 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 64.463 63.200 0.041 0.000 1.136 71 S HN 0.042 nan 8.310 nan 0.000 0.484 72 L N 0.761 121.998 121.223 0.022 0.000 2.083 72 L HA -0.091 4.249 4.340 0.000 0.000 0.209 72 L C 2.817 179.793 176.870 0.177 0.000 1.083 72 L CA 1.809 56.663 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 -0.137 120.153 120.200 0.150 0.000 2.058 73 E HA -0.308 4.042 4.350 0.000 0.000 0.194 73 E C 1.984 178.674 176.600 0.150 0.000 0.997 73 E CA 1.647 58.138 56.400 0.152 0.000 0.801 73 E CB 0.066 29.817 29.700 0.085 0.000 0.746 73 E HN 0.449 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 4.157 4.350 0.000 0.000 0.193 74 E C 2.001 178.665 176.600 0.107 0.000 0.997 74 E CA 1.332 57.790 56.400 0.096 0.000 0.804 74 E CB 0.019 29.765 29.700 0.077 0.000 0.757 74 E HN 0.259 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 -0.198 4.542 4.740 0.000 0.000 0.188 75 N C 1.678 177.208 175.510 0.033 0.000 1.013 75 N CA 1.138 54.240 53.050 0.086 0.000 0.863 75 N CB -0.215 38.345 38.487 0.121 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 0.000 0.000 0.293 76 Y C 2.714 178.614 175.900 -0.000 0.000 1.124 76 Y CA 0.982 59.118 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 0.410 120.325 119.800 0.193 0.000 2.170 77 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 77 Q C 1.916 177.991 176.000 0.125 0.000 0.976 77 Q CA 1.533 57.416 55.803 0.133 0.000 0.858 77 Q CB -0.473 28.334 28.738 0.116 0.000 0.907 77 Q HN 0.536 nan 8.270 nan 0.000 0.433 78 L N -1.001 120.284 121.223 0.103 0.000 2.109 78 L HA -0.125 4.215 4.340 0.000 0.000 0.207 78 L C 2.282 179.174 176.870 0.038 0.000 1.086 78 L CA 0.714 55.625 54.840 0.119 0.000 0.760 78 L CB -0.356 41.752 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 4.304 4.480 0.000 0.000 0.264 79 M C 2.275 178.546 176.300 -0.048 0.000 1.067 79 M CA 1.525 56.719 55.300 -0.177 0.000 1.131 79 M CB -0.762 31.531 32.600 -0.511 0.000 1.368 79 M HN 0.144 nan 8.290 nan 0.000 0.416 80 K N 0.102 120.511 120.400 0.015 0.000 2.147 80 K HA -0.173 4.147 4.320 0.000 0.000 0.205 80 K C 1.213 177.842 176.600 0.048 0.000 1.049 80 K CA 1.265 57.577 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 -0.146 120.312 120.400 0.097 0.000 2.232 81 D HA -0.108 4.532 4.640 0.000 0.000 0.220 81 D C 1.618 177.972 176.300 0.089 0.000 0.982 81 D CA 0.654 54.753 54.000 0.165 0.000 0.892 81 D CB -0.519 40.467 40.800 0.311 0.000 1.040 81 D HN 0.091 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 -0.263 4.264 4.527 0.000 0.000 0.299 82 F C 2.130 177.652 175.800 -0.463 0.000 1.100 82 F CA 1.308 58.804 58.000 -0.839 0.000 1.226 82 F CB -0.446 37.920 39.000 -1.057 0.000 0.983 82 F HN -0.217 nan 8.300 nan 0.000 0.479 83 V N 0.822 120.507 119.914 -0.381 0.000 2.358 83 V HA -0.297 3.823 4.120 0.000 0.000 0.246 83 V C 2.253 178.189 176.094 -0.263 0.000 1.047 83 V CA 2.133 64.213 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 0.233 118.842 118.700 -0.152 0.000 2.244 84 N HA -0.158 4.582 4.740 0.000 0.000 0.183 84 N C 1.511 176.968 175.510 -0.089 0.000 1.016 84 N CA 1.477 54.474 53.050 -0.089 0.000 0.866 84 N CB -0.235 38.234 38.487 -0.029 0.000 0.980 84 N HN 0.514 nan 8.380 nan 0.000 0.430 85 D N 1.285 121.621 120.400 -0.106 0.000 2.144 85 D HA -0.073 4.567 4.640 0.000 0.000 0.199 85 D C 2.044 178.270 176.300 -0.124 0.000 0.984 85 D CA 0.613 54.581 54.000 -0.053 0.000 0.834 85 D CB -0.101 40.745 40.800 0.077 0.000 0.955 85 D HN 0.322 nan 8.370 nan 0.000 0.465 86 I N 0.522 120.935 120.570 -0.262 0.000 2.394 86 I HA -0.204 3.966 4.170 0.000 0.000 0.251 86 I C 2.321 178.377 176.117 -0.102 0.000 1.136 86 I CA 0.575 61.754 61.300 -0.202 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 0.100 121.259 121.223 -0.107 0.000 2.131 87 L HA -0.123 4.217 4.340 0.000 0.000 0.206 87 L C 2.806 179.657 176.870 -0.033 0.000 1.087 87 L CA 1.253 56.057 54.840 -0.060 0.000 0.767 87 L CB -0.654 41.366 42.059 -0.064 0.000 0.917 87 L HN 0.316 nan 8.230 nan 0.000 0.441 88 S N -0.730 114.950 115.700 -0.033 0.000 2.383 88 S HA -0.106 4.364 4.470 0.000 0.000 0.229 88 S C 0.993 175.585 174.600 -0.014 0.000 1.030 88 S CA 0.845 59.036 58.200 -0.015 0.000 1.002 88 S CB -0.287 62.910 63.200 -0.006 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 0.000 0.000 0.271 89 K C 1.028 177.625 176.600 -0.005 0.000 0.995 89 K CA -0.356 55.904 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 0.509 nan 8.250 nan 0.000 0.454 90 K N 1.391 121.820 120.400 0.049 0.000 2.209 90 K HA -0.105 4.215 4.320 0.000 0.000 0.204 90 K C 0.336 177.088 176.600 0.252 0.000 1.048 90 K CA 1.156 57.528 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 0.493 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 5.132 4.527 0.000 0.000 0.308 91 F C -1.526 174.312 175.800 0.063 0.000 1.105 91 F CA -1.502 56.532 58.000 0.057 0.000 0.964 91 F CB 1.514 40.547 39.000 0.054 0.000 1.294 91 F HN -0.334 nan 8.300 nan 0.000 0.442 92 V N 1.727 121.694 119.914 0.087 0.000 2.604 92 V HA 0.504 4.625 4.120 0.000 0.000 0.305 92 V C -0.488 175.665 176.094 0.098 0.000 1.043 92 V CA -0.594 61.702 62.300 -0.007 0.000 0.888 92 V CB 2.329 34.158 31.823 0.010 0.000 0.995 92 V HN 0.941 nan 8.190 nan 0.000 0.429 93 T N 6.153 120.767 114.554 0.100 0.000 2.727 93 T HA 0.406 4.756 4.350 0.000 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 0.408 nan 8.240 nan 0.000 0.487 94 L N 3.666 125.018 121.223 0.215 0.000 2.265 94 L HA 0.428 4.768 4.340 0.000 0.000 0.288 94 L C 0.205 177.311 176.870 0.394 0.000 1.058 94 L CA -0.203 54.761 54.840 0.207 0.000 0.809 94 L CB 0.694 42.783 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 0.423 0.000 2.134 95 E HA 0.113 4.463 4.350 0.000 0.000 0.278 95 E C -1.746 175.083 176.600 0.380 0.000 0.959 95 E CA -0.738 55.871 56.400 0.349 0.000 0.783 95 E CB 0.778 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 4.100 124.487 120.300 0.145 0.000 2.350 96 Y HA 0.255 4.805 4.550 0.000 0.000 0.340 96 Y C -0.747 175.104 175.900 -0.082 0.000 1.006 96 Y CA -0.902 57.263 58.100 0.108 0.000 1.166 96 Y CB 1.077 39.437 38.460 -0.168 0.000 1.168 96 Y HN 0.609 nan 8.280 nan 0.000 0.502 97 Q N 4.035 123.837 119.800 0.003 0.000 2.347 97 Q HA 0.653 4.993 4.340 0.000 0.000 0.271 97 Q C -1.248 174.442 176.000 -0.517 0.000 1.064 97 Q CA -0.579 55.054 55.803 -0.284 0.000 0.800 97 Q CB 1.963 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 -1.226 112.862 114.554 -0.776 0.000 2.754 98 T HA 0.304 4.654 4.350 0.000 0.000 0.296 98 T C 0.445 174.813 174.700 -0.554 0.000 1.205 98 T CA -0.730 60.907 62.100 -0.772 0.000 1.009 98 T CB 0.995 69.110 68.868 -1.255 0.000 1.368 98 T HN 0.595 nan 8.240 nan 0.000 0.509 99 E N 0.063 120.018 120.200 -0.409 0.000 2.118 99 E HA -0.105 4.245 4.350 0.000 0.000 0.195 99 E C 1.843 178.297 176.600 -0.244 0.000 0.992 99 E CA 1.880 58.123 56.400 -0.261 0.000 0.804 99 E CB -0.499 29.088 29.700 -0.188 0.000 0.741 99 E HN 0.722 nan 8.360 nan 0.000 0.458 100 I N -2.027 118.354 120.570 -0.315 0.000 2.867 100 I HA 0.136 4.306 4.170 0.000 0.000 0.265 100 I C 0.536 176.586 176.117 -0.111 0.000 1.162 100 I CA -0.136 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 0.243 120.057 119.950 -0.226 0.000 2.629 101 F HA 0.637 5.165 4.527 0.000 0.000 0.316 101 F C -0.471 175.152 175.800 -0.295 0.000 1.081 101 F CA -1.249 56.602 58.000 -0.248 0.000 0.954 101 F CB 1.279 40.095 39.000 -0.306 0.000 1.337 101 F HN -0.151 nan 8.300 nan 0.000 0.474 102 Q N 2.885 122.719 119.800 0.057 0.000 3.230 102 Q HA 0.453 4.794 4.340 0.000 0.000 0.303 102 Q C -1.280 174.560 176.000 -0.267 0.000 0.884 102 Q CA -0.556 55.176 55.803 -0.119 0.000 0.859 102 Q CB 1.385 30.051 28.738 -0.119 0.000 1.432 102 Q HN 0.802 nan 8.270 nan 0.000 0.403 103 V N -0.852 118.956 119.914 -0.177 0.000 3.083 103 V HA 0.539 4.659 4.120 0.000 0.000 0.306 103 V C -0.729 175.202 176.094 -0.273 0.000 1.077 103 V CA -0.271 61.911 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 0.554 120.902 120.300 0.080 0.000 2.477 104 Y HA 0.808 5.358 4.550 0.000 0.000 0.347 104 Y C 0.181 176.096 175.900 0.025 0.000 0.981 104 Y CA -0.417 57.663 58.100 -0.032 0.000 1.033 104 Y CB 2.288 40.432 38.460 -0.528 0.000 1.245 104 Y HN 1.025 nan 8.280 nan 0.000 0.455 105 A N 1.768 124.788 122.820 0.333 0.000 2.359 105 A HA 0.574 4.894 4.320 0.000 0.000 0.303 105 A C -1.613 176.117 177.584 0.242 0.000 1.066 105 A CA -0.908 51.220 52.037 0.152 0.000 0.730 105 A CB 0.622 19.395 19.000 -0.379 0.000 1.211 105 A HN 0.662 nan 8.150 nan 0.000 0.439 106 D N 2.535 123.142 120.400 0.345 0.000 2.336 106 D HA 0.434 5.074 4.640 0.000 0.000 0.249 106 D C -0.111 176.313 176.300 0.208 0.000 1.213 106 D CA 0.675 54.890 54.000 0.358 0.000 0.870 106 D CB 0.780 41.809 40.800 0.383 0.000 1.076 106 D HN 0.431 nan 8.370 nan 0.000 0.483 107 L N 1.087 122.426 121.223 0.193 0.000 2.334 107 L HA 0.774 5.115 4.340 0.000 0.000 0.270 107 L C 0.203 177.245 176.870 0.286 0.000 1.018 107 L CA -1.103 53.831 54.840 0.156 0.000 0.811 107 L CB 1.620 43.624 42.059 -0.091 0.000 1.271 107 L HN 0.292 nan 8.230 nan 0.000 0.443 108 A N 2.139 125.150 122.820 0.320 0.000 2.371 108 A HA 0.505 4.825 4.320 0.000 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 2.921 124.228 121.223 0.141 0.000 2.530 109 L HA 0.253 4.593 4.340 0.000 0.000 0.273 109 L C 1.067 177.867 176.870 -0.117 0.000 1.141 109 L CA 0.865 55.628 54.840 -0.127 0.000 0.905 109 L CB 0.672 42.627 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 0.067 4.387 4.320 0.000 0.000 0.210 110 A C 0.328 177.837 177.584 -0.126 0.000 1.208 110 A CA 0.562 52.536 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 -2.385 117.903 120.400 -0.186 0.000 2.886 111 D HA 0.434 5.074 4.640 0.000 0.000 0.216 111 D C -1.701 174.491 176.300 -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 0.196 nan 8.370 nan 0.000 0.513 112 V N 2.769 122.604 119.914 -0.132 0.000 2.709 112 V HA 0.816 4.936 4.120 0.000 0.000 0.308 112 V C -0.711 175.359 176.094 -0.040 0.000 1.062 112 V CA -0.124 62.115 62.300 -0.102 0.000 0.901 112 V CB 2.040 33.790 31.823 -0.122 0.000 1.003 112 V HN 0.812 nan 8.190 nan 0.000 0.425 113 T N 3.042 117.593 114.554 -0.005 0.000 2.855 113 T HA 0.661 5.011 4.350 0.000 0.000 0.281 113 T C -0.766 173.984 174.700 0.084 0.000 1.007 113 T CA -0.767 61.351 62.100 0.030 0.000 1.009 113 T CB 1.673 70.556 68.868 0.025 0.000 0.983 113 T HN 0.735 nan 8.240 nan 0.000 0.455 114 K N 2.131 122.596 120.400 0.108 0.000 2.578 114 K HA 0.542 4.862 4.320 0.000 0.000 0.250 114 K C -0.782 175.915 176.600 0.161 0.000 0.955 114 K CA -0.504 55.911 56.287 0.212 0.000 0.825 114 K CB 1.486 34.117 32.500 0.219 0.000 1.151 114 K HN 1.005 nan 8.250 nan 0.000 0.432 115 T N -0.400 114.230 114.554 0.127 0.000 2.916 115 T HA 0.361 4.711 4.350 0.000 0.000 0.292 115 T C 0.253 174.758 174.700 -0.326 0.000 1.064 115 T CA -0.865 61.199 62.100 -0.061 0.000 1.011 115 T CB 1.607 70.417 68.868 -0.097 0.000 1.152 115 T HN 0.541 nan 8.240 nan 0.000 0.510 116 E N 0.023 119.958 120.200 -0.443 0.000 2.394 116 E HA 0.225 4.575 4.350 0.000 0.000 0.191 116 E C 0.618 176.609 176.600 -1.016 0.000 1.044 116 E CA -0.485 55.398 56.400 -0.862 0.000 0.939 116 E CB 0.043 29.561 29.700 -0.303 0.000 1.089 116 E HN 0.811 nan 8.360 nan 0.000 0.456 117 G N 1.172 109.490 108.800 -0.803 0.000 2.977 117 G HA2 0.213 4.173 3.960 0.000 0.000 0.306 117 G HA3 0.213 4.173 3.960 0.000 0.000 0.306 117 G C -0.659 173.931 174.900 -0.518 0.000 0.885 117 G CA -0.232 44.568 45.100 -0.500 0.000 1.649 117 G HN 0.099 nan 8.290 nan 0.000 0.514 118 Y N 0.684 120.860 120.300 -0.206 0.000 2.403 118 Y HA 0.553 5.103 4.550 0.000 0.000 0.323 118 Y C 1.403 177.213 175.900 -0.151 0.000 1.226 118 Y CA -0.569 57.383 58.100 -0.246 0.000 1.235 118 Y CB 1.804 40.082 38.460 -0.305 0.000 1.248 118 Y HN 0.429 nan 8.280 nan 0.000 0.489 119 G N 1.073 109.896 108.800 0.039 0.000 3.348 119 G HA2 0.249 4.209 3.960 0.000 0.000 0.180 119 G HA3 0.249 4.209 3.960 0.000 0.000 0.180 119 G C -0.759 174.146 174.900 0.008 0.000 1.915 119 G CA -0.613 44.489 45.100 0.004 0.000 0.937 119 G HN 0.446 nan 8.290 nan 0.000 0.564 120 K N 1.117 121.515 120.400 -0.003 0.000 2.206 120 K HA 0.275 4.596 4.320 0.000 0.000 0.264 120 K C -0.551 176.041 176.600 -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 33.758 32.500 0.009 0.000 1.099 120 K HN 0.412 nan 8.250 nan 0.000 0.441 121 N N 1.305 119.996 118.700 -0.015 0.000 2.747 121 N HA -0.182 4.558 4.740 0.000 0.000 0.249 121 N C 0.276 175.741 175.510 -0.075 0.000 1.107 121 N CA 1.191 54.228 53.050 -0.023 0.000 0.707 121 N CB -1.246 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 -0.571 108.148 108.800 -0.136 0.000 2.272 122 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 122 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 122 G C 0.212 174.882 174.900 -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 0.000 0.000 0.309 123 T C 0.140 174.805 174.700 -0.057 0.000 1.056 123 T CA 0.388 62.439 62.100 -0.083 0.000 1.137 123 T CB 0.096 68.922 68.868 -0.071 0.000 0.976 123 T HN 0.232 nan 8.240 nan 0.000 0.547 124 F N 2.086 121.997 119.950 -0.064 0.000 2.469 124 F HA 0.487 5.014 4.527 0.000 0.000 0.332 124 F C 0.586 176.370 175.800 -0.027 0.000 1.103 124 F CA -0.540 57.467 58.000 0.011 0.000 0.979 124 F CB 2.044 41.036 39.000 -0.013 0.000 1.137 124 F HN 0.396 nan 8.300 nan 0.000 0.463 125 S N 3.823 119.629 115.700 0.177 0.000 2.652 125 S HA 0.458 4.928 4.470 0.000 0.000 0.252 125 S C -1.129 173.545 174.600 0.124 0.000 1.219 125 S CA -0.556 57.710 58.200 0.111 0.000 1.151 125 S CB -0.005 63.218 63.200 0.039 0.000 1.080 125 S HN 0.574 nan 8.310 nan 0.000 0.481 126 E N 2.447 122.739 120.200 0.152 0.000 2.392 126 E HA 0.449 4.799 4.350 0.000 0.000 0.269 126 E C -1.074 175.584 176.600 0.096 0.000 0.924 126 E CA -0.906 55.569 56.400 0.126 0.000 0.784 126 E CB 1.521 31.321 29.700 0.167 0.000 1.292 126 E HN 0.465 nan 8.360 nan 0.000 0.447 127 K N 1.021 121.454 120.400 0.056 0.000 2.235 127 K HA 0.533 4.853 4.320 0.000 0.000 0.266 127 K C -0.403 176.191 176.600 -0.011 0.000 0.980 127 K CA -0.448 55.855 56.287 0.026 0.000 0.849 127 K CB 1.525 34.029 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 4.414 4.170 0.000 0.000 0.288 128 I C -0.967 175.053 176.117 -0.162 0.000 0.999 128 I CA -0.176 61.045 61.300 -0.131 0.000 1.129 128 I CB 1.428 39.368 38.000 -0.099 0.000 1.288 128 I HN 0.527 nan 8.210 nan 0.000 0.444 129 T N 7.090 121.496 114.554 -0.247 0.000 2.823 129 T HA 0.553 4.903 4.350 0.000 0.000 0.279 129 T C -0.782 173.746 174.700 -0.286 0.000 0.998 129 T CA -0.218 61.785 62.100 -0.161 0.000 0.994 129 T CB 0.937 69.743 68.868 -0.104 0.000 0.960 129 T HN 0.244 nan 8.240 nan 0.000 0.448 130 F N 0.916 120.861 119.950 -0.009 0.000 2.546 130 F HA 0.407 4.934 4.527 0.000 0.000 0.320 130 F C 0.350 176.147 175.800 -0.005 0.000 1.076 130 F CA -1.085 56.924 58.000 0.015 0.000 0.928 130 F CB 1.692 40.732 39.000 0.066 0.000 1.189 130 F HN 0.394 nan 8.300 nan 0.000 0.465 131 D N 2.759 123.278 120.400 0.198 0.000 2.210 131 D HA 0.317 4.957 4.640 0.000 0.000 0.249 131 D C -0.184 176.171 176.300 0.093 0.000 1.078 131 D CA -0.111 53.948 54.000 0.099 0.000 0.875 131 D CB 1.784 42.621 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 0.111 4.281 4.170 0.000 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 0.967 38.921 38.000 -0.076 0.000 1.407 132 I HN 0.344 nan 8.210 nan 0.000 0.516 133 I N 4.264 124.828 120.570 -0.010 0.000 2.522 133 I HA -0.006 4.164 4.170 0.000 0.000 0.240 133 I C 0.558 176.645 176.117 -0.050 0.000 1.078 133 I CA 1.094 62.373 61.300 -0.034 0.000 1.422 133 I CB 0.136 38.099 38.000 -0.062 0.000 1.188 133 I HN 0.510 nan 8.210 nan 0.000 0.442 134 T N 2.054 116.592 114.554 -0.026 0.000 2.949 134 T HA 0.241 4.591 4.350 0.000 0.000 0.300 134 T C -0.593 174.086 174.700 -0.035 0.000 0.988 134 T CA -0.626 61.444 62.100 -0.050 0.000 0.993 134 T CB 1.794 70.629 68.868 -0.054 0.000 0.984 134 T HN 0.008 nan 8.240 nan 0.000 0.442 135 K N 2.847 123.147 120.400 -0.166 0.000 2.227 135 K HA 0.337 4.657 4.320 0.000 0.000 0.280 135 K C -0.810 175.651 176.600 -0.232 0.000 1.041 135 K CA -0.576 55.459 56.287 -0.419 0.000 0.905 135 K CB 0.595 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 3.379 124.760 121.300 0.134 0.000 3.094 136 W HA -0.277 4.383 4.660 0.000 0.000 0.445 136 W C -0.726 175.902 176.519 0.182 0.000 1.849 136 W CA -0.027 57.368 57.345 0.084 0.000 0.462 136 W CB -1.623 27.820 29.460 -0.028 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 5.339 4.550 0.000 0.000 0.345 137 Y C -0.163 176.020 175.900 0.472 0.000 1.031 137 Y CA -1.472 56.856 58.100 0.380 0.000 1.022 137 Y CB 1.267 39.974 38.460 0.412 0.000 1.292 137 Y HN 0.270 nan 8.280 nan 0.000 0.459 138 T N 0.726 115.589 114.554 0.515 0.000 2.733 138 T HA 0.300 4.650 4.350 0.000 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 0.065 69.102 68.868 0.282 0.000 0.920 138 T HN 0.700 nan 8.240 nan 0.000 0.470 139 Y N 2.988 123.543 120.300 0.425 0.000 2.477 139 Y HA 0.516 5.066 4.550 0.000 0.000 0.349 139 Y C 0.215 176.248 175.900 0.221 0.000 0.977 139 Y CA -0.666 57.585 58.100 0.252 0.000 1.214 139 Y CB 0.451 38.856 38.460 -0.091 0.000 1.124 139 Y HN 0.889 nan 8.280 nan 0.000 0.521 140 E N 3.866 123.991 120.200 -0.125 0.000 2.367 140 E HA 0.217 4.567 4.350 0.000 0.000 0.273 140 E C -1.314 175.203 176.600 -0.138 0.000 0.903 140 E CA -1.172 55.190 56.400 -0.063 0.000 0.764 140 E CB 1.198 30.936 29.700 0.062 0.000 1.252 140 E HN 0.541 nan 8.360 nan 0.000 0.446 141 N N 2.727 121.396 118.700 -0.051 0.000 2.513 141 N HA 0.095 4.836 4.740 0.000 0.000 0.268 141 N C -1.275 174.275 175.510 0.066 0.000 1.180 141 N CA 0.021 53.074 53.050 0.005 0.000 0.948 141 N CB 0.563 39.071 38.487 0.034 0.000 1.083 141 N HN 0.354 nan 8.380 nan 0.000 0.455 142 L N 3.574 124.889 121.223 0.153 0.000 2.305 142 L HA 0.507 4.847 4.340 0.000 0.000 0.284 142 L C -0.821 176.250 176.870 0.335 0.000 1.013 142 L CA -0.199 54.773 54.840 0.219 0.000 0.819 142 L CB 0.835 43.047 42.059 0.253 0.000 1.227 142 L HN 0.556 nan 8.230 nan 0.000 0.417 143 T N 4.133 118.772 114.554 0.142 0.000 2.906 143 T HA 0.450 4.800 4.350 0.000 0.000 0.295 143 T C -0.185 174.243 174.700 -0.452 0.000 1.061 143 T CA -0.462 61.587 62.100 -0.084 0.000 1.000 143 T CB 1.533 70.300 68.868 -0.169 0.000 1.103 143 T HN 0.380 nan 8.240 nan 0.000 0.486 144 F N 0.347 119.564 119.950 -1.221 0.000 2.485 144 F HA 0.648 5.175 4.527 0.000 0.000 0.327 144 F C -0.319 175.138 175.800 -0.571 0.000 1.203 144 F CA -0.853 56.389 58.000 -1.264 0.000 1.295 144 F CB -0.168 37.746 39.000 -1.809 0.000 1.191 144 F HN 0.387 nan 8.300 nan 0.000 0.588 145 D N 0.728 120.888 120.400 -0.401 0.000 2.248 145 D HA 0.424 5.064 4.640 0.000 0.000 0.246 145 D C -1.113 175.104 176.300 -0.138 0.000 1.027 145 D CA -0.767 53.044 54.000 -0.315 0.000 0.853 145 D CB 1.689 42.382 40.800 -0.178 0.000 1.243 145 D HN 0.452 nan 8.370 nan 0.000 0.462 146 K N 1.406 121.716 120.400 -0.149 0.000 2.123 146 K HA 0.515 4.835 4.320 0.000 0.000 0.259 146 K C -1.089 175.490 176.600 -0.036 0.000 0.960 146 K CA -0.611 55.662 56.287 -0.023 0.000 0.872 146 K CB 0.803 33.298 32.500 -0.008 0.000 1.079 146 K HN 0.342 nan 8.250 nan 0.000 0.440 147 I N 3.579 124.141 120.570 -0.013 0.000 2.378 147 I HA 0.322 4.492 4.170 0.000 0.000 0.291 147 I C -0.255 175.848 176.117 -0.022 0.000 0.992 147 I CA -0.532 60.754 61.300 -0.025 0.000 1.154 147 I CB 1.300 39.285 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 0.000 0.000 0.264 148 Q C -0.531 175.455 176.000 -0.025 0.000 1.008 148 Q CA -1.005 54.787 55.803 -0.019 0.000 0.853 148 Q CB 2.235 30.965 28.738 -0.013 0.000 1.314 148 Q HN 0.400 nan 8.270 nan 0.000 0.448 149 N N 0.723 119.412 118.700 -0.019 0.000 2.483 149 N HA 0.096 4.836 4.740 0.000 0.000 0.264 149 N C -0.157 175.364 175.510 0.018 0.000 1.197 149 N CA 0.267 53.299 53.050 -0.031 0.000 0.927 149 N CB 0.871 39.363 38.487 0.009 0.000 1.065 149 N HN 0.692 nan 8.380 nan 0.000 0.461 150 G N 1.506 110.312 108.800 0.010 0.000 2.527 150 G HA2 0.110 4.070 3.960 0.000 0.000 0.248 150 G HA3 0.110 4.070 3.960 0.000 0.000 0.248 150 G C -0.012 174.963 174.900 0.125 0.000 1.231 150 G CA -0.413 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 -0.149 120.305 120.400 0.090 0.000 2.355 151 K HA 0.234 4.554 4.320 0.000 0.000 0.270 151 K C -0.044 176.612 176.600 0.093 0.000 1.003 151 K CA -0.352 55.986 56.287 0.086 0.000 0.957 151 K CB 1.286 33.812 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 0.255 4.375 4.120 0.000 0.000 0.275 152 V C 0.113 176.203 176.094 -0.006 0.000 1.047 152 V CA -0.357 61.947 62.300 0.006 0.000 0.955 152 V CB 0.230 31.992 31.823 -0.102 0.000 0.988 152 V HN 0.532 nan 8.190 nan 0.000 0.471 153 I N 3.447 124.014 120.570 -0.004 0.000 2.545 153 I HA 0.635 4.805 4.170 0.000 0.000 0.292 153 I C 0.468 176.573 176.117 -0.019 0.000 1.040 153 I CA -0.748 60.547 61.300 -0.008 0.000 1.068 153 I CB 1.927 39.928 38.000 0.002 0.000 1.251 153 I HN 0.641 nan 8.210 nan 0.000 0.424 154 A N 4.148 126.956 122.820 -0.020 0.000 2.491 154 A HA 0.516 4.836 4.320 0.000 0.000 0.261 154 A C 1.221 178.797 177.584 -0.014 0.000 1.101 154 A CA 0.788 52.813 52.037 -0.021 0.000 0.772 154 A CB -0.457 18.534 19.000 -0.015 0.000 1.043 154 A HN 1.293 nan 8.150 nan 0.000 0.501 155 G N 1.742 110.532 108.800 -0.017 0.000 2.299 155 G HA2 -0.310 3.650 3.960 0.000 0.000 0.237 155 G HA3 -0.310 3.650 3.960 0.000 0.000 0.237 155 G C 1.097 175.995 174.900 -0.003 0.000 1.027 155 G CA 0.755 45.851 45.100 -0.006 0.000 0.619 155 G HN 0.576 nan 8.290 nan 0.000 0.513 156 M N 0.690 120.285 119.600 -0.008 0.000 2.299 156 M HA 0.173 4.653 4.480 0.000 0.000 0.264 156 M C 1.217 177.511 176.300 -0.011 0.000 1.095 156 M CA 1.040 56.337 55.300 -0.005 0.000 1.165 156 M CB -0.066 32.534 32.600 -0.001 0.000 1.349 156 M HN 0.234 nan 8.290 nan 0.000 0.446 157 S N 0.983 116.668 115.700 -0.025 0.000 2.632 157 S HA 0.178 4.648 4.470 0.000 0.000 0.271 157 S C 0.068 174.585 174.600 -0.139 0.000 1.260 157 S CA -0.612 57.565 58.200 -0.038 0.000 1.010 157 S CB 1.339 64.532 63.200 -0.011 0.000 0.965 157 S HN 0.145 nan 8.310 nan 0.000 0.534 158 K N 2.363 122.632 120.400 -0.220 0.000 2.220 158 K HA 0.346 4.666 4.320 0.000 0.000 0.283 158 K C -0.829 175.489 176.600 -0.470 0.000 1.098 158 K CA -0.055 55.904 56.287 -0.547 0.000 0.928 158 K CB -0.740 31.315 32.500 -0.741 0.000 1.214 158 K HN 0.570 nan 8.250 nan 0.000 0.442 159 I N 0.326 120.602 120.570 -0.490 0.000 2.913 159 I HA 0.307 4.477 4.170 0.000 0.000 0.302 159 I C -1.423 174.473 176.117 -0.367 0.000 1.246 159 I CA -1.245 59.844 61.300 -0.351 0.000 1.010 159 I CB 1.413 39.308 38.000 -0.175 0.000 1.259 159 I HN 0.205 nan 8.210 nan 0.000 0.434 160 Y N 3.121 123.398 120.300 -0.038 0.000 2.804 160 Y HA 0.732 5.282 4.550 0.000 0.000 0.330 160 Y C 0.818 176.716 175.900 -0.003 0.000 1.092 160 Y CA -0.359 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 -0.073 108.778 108.800 0.085 0.000 2.887 161 G HA2 0.608 4.568 3.960 0.000 0.000 0.277 161 G HA3 0.608 4.568 3.960 0.000 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 -0.752 108.061 108.800 0.021 0.000 2.556 162 G HA2 -0.039 3.921 3.960 0.000 0.000 0.283 162 G HA3 -0.039 3.921 3.960 0.000 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 2.085 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 4.966 4.350 0.000 0.000 0.301 163 T C 0.689 175.401 174.700 0.021 0.000 1.001 163 T CA 0.681 62.790 62.100 0.015 0.000 1.147 163 T CB 1.213 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 4.855 127.684 122.820 0.015 0.000 2.498 164 A HA 0.468 4.788 4.320 0.000 0.000 0.239 164 A C -0.870 176.719 177.584 0.009 0.000 1.068 164 A CA -1.201 50.843 52.037 0.012 0.000 0.766 164 A CB -0.536 18.466 19.000 0.004 0.000 1.003 164 A HN 0.856 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.280 177.595 177.300 0.025 0.000 1.833 165 P CA 0.677 63.775 63.100 -0.003 0.000 0.938 165 P CB -0.311 31.370 31.700 -0.031 0.000 1.808 166 G N 1.466 110.309 108.800 0.071 0.000 2.733 166 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 166 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 166 G C -1.023 173.989 174.900 0.186 0.000 1.373 166 G CA -0.647 44.549 45.100 0.160 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.208 117.595 118.700 0.170 0.000 2.452 167 N HA 0.638 5.378 4.740 0.000 0.000 0.277 167 N C -0.910 174.635 175.510 0.059 0.000 1.078 167 N CA -0.812 52.294 53.050 0.095 0.000 0.947 167 N CB 1.474 39.980 38.487 0.031 0.000 1.655 167 N HN 1.581 nan 8.380 nan 0.000 0.490 168 Y N -0.251 119.973 120.300 -0.127 0.000 2.338 168 Y HA 0.616 5.166 4.550 0.000 0.000 0.333 168 Y C -1.211 174.583 175.900 -0.176 0.000 0.968 168 Y CA -0.993 56.962 58.100 -0.241 0.000 1.123 168 Y CB 1.671 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 4.330 124.688 120.400 -0.071 0.000 2.159 169 K HA 0.269 4.589 4.320 0.000 0.000 0.266 169 K C -1.545 175.060 176.600 0.008 0.000 0.975 169 K CA -0.875 55.386 56.287 -0.043 0.000 0.865 169 K CB 1.652 34.157 32.500 0.008 0.000 1.087 169 K HN 0.761 nan 8.250 nan 0.000 0.446 170 Y N 2.699 123.025 120.300 0.044 0.000 2.539 170 Y HA 0.172 4.722 4.550 0.000 0.000 0.352 170 Y C 0.530 176.459 175.900 0.049 0.000 1.004 170 Y CA -0.203 57.954 58.100 0.096 0.000 1.278 170 Y CB 0.063 38.570 38.460 0.077 0.000 1.136 170 Y HN 0.352 nan 8.280 nan 0.000 0.528 171 I N 2.001 122.663 120.570 0.154 0.000 3.217 171 I HA 0.433 4.603 4.170 0.000 0.000 0.308 171 I C -0.416 175.749 176.117 0.079 0.000 1.091 171 I CA -1.553 59.803 61.300 0.092 0.000 1.013 171 I CB 1.186 39.218 38.000 0.053 0.000 1.250 171 I HN 0.171 nan 8.210 nan 0.000 0.496 172 K N 1.225 121.655 120.400 0.049 0.000 2.299 172 K HA 0.547 4.867 4.320 0.000 0.000 0.268 172 K C 0.227 176.840 176.600 0.021 0.000 1.075 172 K CA 0.557 56.866 56.287 0.035 0.000 0.936 172 K CB 0.328 32.845 32.500 0.028 0.000 1.228 172 K HN 0.778 nan 8.250 nan 0.000 0.454 173 G N 1.815 110.622 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.565 3.960 0.000 0.000 0.214 173 G HA3 -0.395 3.565 3.960 0.000 0.000 0.214 173 G C 1.066 175.963 174.900 -0.005 0.000 1.151 173 G CA 0.506 45.607 45.100 0.001 0.000 0.684 173 G HN 0.615 nan 8.290 nan 0.000 0.518 174 T N -0.692 113.864 114.554 0.002 0.000 2.937 174 T HA 0.325 4.675 4.350 0.000 0.000 0.260 174 T C 1.989 176.686 174.700 -0.006 0.000 1.051 174 T CA 1.716 63.816 62.100 -0.001 0.000 1.141 174 T CB -0.234 68.638 68.868 0.006 0.000 0.879 174 T HN 1.747 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 0.000 0.000 0.538 175 S C 0.147 174.758 174.600 0.019 0.000 0.930 175 S CA 1.761 59.968 58.200 0.013 0.000 3.400 175 S CB -1.419 61.773 63.200 -0.012 0.000 2.347 175 S HN 1.065 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 0.000 0.000 0.333 176 Y C -0.358 175.376 175.900 -0.275 0.000 0.968 176 Y CA -0.174 57.775 58.100 -0.251 0.000 1.123 176 Y CB 1.485 39.722 38.460 -0.372 0.000 1.165 176 Y HN 0.546 nan 8.280 nan 0.000 0.452 177 T N 1.609 116.087 114.554 -0.127 0.000 2.812 177 T HA 0.444 4.795 4.350 0.000 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 0.341 69.184 68.868 -0.042 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.283 123.613 120.300 0.050 0.000 2.717 178 Y HA 0.101 4.651 4.550 0.000 0.000 0.330 178 Y C 1.771 177.696 175.900 0.042 0.000 1.217 178 Y CA -0.402 57.737 58.100 0.065 0.000 1.506 178 Y CB 0.062 38.528 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 0.197 4.747 4.550 0.000 0.000 0.284 179 Y C 1.181 177.114 175.900 0.055 0.000 1.143 179 Y CA 0.841 58.974 58.100 0.054 0.000 1.135 179 Y CB -0.425 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 -0.689 107.531 108.800 -0.967 0.000 2.450 180 G HA2 0.418 4.378 3.960 0.000 0.000 0.273 180 G HA3 0.418 4.378 3.960 0.000 0.000 0.273 180 G C -1.822 172.648 174.900 -0.717 0.000 1.221 180 G CA -0.859 43.804 45.100 -0.728 0.000 0.900 180 G HN 0.189 nan 8.290 nan 0.000 0.483 181 E N 0.235 120.161 120.200 -0.457 0.000 2.266 181 E HA 0.488 4.838 4.350 0.000 0.000 0.268 181 E C -0.414 176.105 176.600 -0.135 0.000 0.879 181 E CA -0.685 55.563 56.400 -0.253 0.000 0.762 181 E CB 2.083 31.688 29.700 -0.158 0.000 1.199 181 E HN 0.618 nan 8.360 nan 0.000 0.422 182 S N 2.208 117.888 115.700 -0.034 0.000 2.509 182 S HA 0.042 4.512 4.470 0.000 0.000 0.287 182 S C 0.221 174.826 174.600 0.008 0.000 1.248 182 S CA -0.222 58.001 58.200 0.039 0.000 1.089 182 S CB 0.255 63.490 63.200 0.058 0.000 0.900 182 S HN 0.752 nan 8.310 nan 0.000 0.496 183 D N 1.435 121.847 120.400 0.019 0.000 2.760 183 D HA -0.195 4.445 4.640 0.000 0.000 0.244 183 D C 0.042 176.335 176.300 -0.011 0.000 1.123 183 D CA 0.722 54.727 54.000 0.007 0.000 0.719 183 D CB -1.537 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 0.000 0.000 0.267 184 I C 1.695 177.803 176.117 -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 0.875 121.272 120.400 -0.004 0.000 2.351 185 D HA -0.211 4.429 4.640 0.000 0.000 0.216 185 D C 2.287 178.587 176.300 -0.001 0.000 0.968 185 D CA 0.844 54.847 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 -0.449 120.047 120.500 -0.007 0.000 2.119 186 R HA -0.017 4.323 4.340 0.000 0.000 0.222 186 R C 0.277 176.571 176.300 -0.010 0.000 1.088 186 R CA 0.227 56.321 56.100 -0.011 0.000 0.984 186 R CB -0.306 29.987 30.300 -0.012 0.000 0.884 186 R HN 0.080 nan 8.270 nan 0.000 0.447 187 L N 3.353 124.571 121.223 -0.008 0.000 2.361 187 L HA 0.175 4.515 4.340 0.000 0.000 0.278 187 L C -0.191 176.686 176.870 0.012 0.000 1.113 187 L CA 0.442 55.280 54.840 -0.003 0.000 0.849 187 L CB 0.910 42.962 42.059 -0.013 0.000 1.155 187 L HN 0.348 nan 8.230 nan 0.000 0.452 188 S N 4.242 119.953 115.700 0.019 0.000 2.668 188 S HA 0.628 5.098 4.470 0.000 0.000 0.277 188 S C -0.631 173.992 174.600 0.039 0.000 1.170 188 S CA -1.050 57.172 58.200 0.037 0.000 0.994 188 S CB 2.344 65.531 63.200 -0.020 0.000 1.051 188 S HN 0.649 nan 8.310 nan 0.000 0.484 189 R N 2.287 122.796 120.500 0.015 0.000 2.387 189 R HA 0.485 4.825 4.340 0.000 0.000 0.314 189 R C -1.776 174.521 176.300 -0.006 0.000 0.958 189 R CA -0.664 55.457 56.100 0.035 0.000 0.846 189 R CB 0.800 31.112 30.300 0.020 0.000 1.147 189 R HN 0.761 nan 8.270 nan 0.000 0.447 190 W N 4.361 125.667 121.300 0.010 0.000 2.316 190 W HA 0.208 4.868 4.660 0.000 0.000 0.339 190 W C -0.162 176.337 176.519 -0.034 0.000 1.002 190 W CA -0.346 56.990 57.345 -0.015 0.000 1.465 190 W CB 0.842 30.233 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 0.000 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 0.978 41.799 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 4.358 4.170 0.000 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 3.588 124.027 120.400 0.065 0.000 2.276 193 K HA 0.223 4.543 4.320 0.000 0.000 0.198 193 K C 0.184 176.818 176.600 0.056 0.000 1.052 193 K CA 0.480 56.800 56.287 0.054 0.000 0.984 193 K CB 0.572 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 1.029 121.269 120.200 0.066 0.000 2.336 194 E HA 0.108 4.458 4.350 0.000 0.000 0.267 194 E C -1.152 175.496 176.600 0.080 0.000 0.906 194 E CA -0.478 55.964 56.400 0.070 0.000 0.781 194 E CB 1.887 31.634 29.700 0.078 0.000 1.261 194 E HN 0.068 nan 8.360 nan 0.000 0.436 195 E N 2.187 122.433 120.200 0.077 0.000 2.406 195 E HA 0.074 4.424 4.350 0.000 0.000 0.258 195 E C -0.406 176.271 176.600 0.127 0.000 1.043 195 E CA -0.188 56.262 56.400 0.084 0.000 0.929 195 E CB 0.044 29.786 29.700 0.069 0.000 0.969 195 E HN 0.326 nan 8.360 nan 0.000 0.462 196 I N 3.111 123.758 120.570 0.128 0.000 2.353 196 I HA 0.221 4.391 4.170 0.000 0.000 0.293 196 I C 0.300 176.553 176.117 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 4.095 124.107 119.950 0.104 0.000 2.317 197 F HA 0.401 4.928 4.527 0.000 0.000 0.293 197 F C 0.808 176.653 175.800 0.074 0.000 1.085 197 F CA 0.576 58.620 58.000 0.074 0.000 1.390 197 F CB -0.148 38.878 39.000 0.044 0.000 1.077 197 F HN 0.640 nan 8.300 nan 0.000 0.517 198 S N -0.647 114.722 115.700 -0.552 0.000 2.570 198 S HA 0.651 5.121 4.470 0.000 0.000 0.270 198 S C -1.273 173.283 174.600 -0.074 0.000 1.149 198 S CA -0.594 57.281 58.200 -0.543 0.000 0.837 198 S CB 1.187 63.740 63.200 -1.078 0.000 1.124 198 S HN 0.449 nan 8.310 nan 0.000 0.465 199 F N 0.470 120.354 119.950 -0.111 0.000 2.711 199 F HA 0.783 5.310 4.527 0.000 0.000 0.313 199 F C -1.194 174.629 175.800 0.038 0.000 1.141 199 F CA -1.113 56.907 58.000 0.033 0.000 0.941 199 F CB 1.743 40.839 39.000 0.160 0.000 1.349 199 F HN 0.550 nan 8.300 nan 0.000 0.464 200 M N 2.622 122.409 119.600 0.312 0.000 2.124 200 M HA 0.584 5.064 4.480 0.000 0.000 0.280 200 M C -1.470 174.827 176.300 -0.006 0.000 0.954 200 M CA -0.145 55.220 55.300 0.109 0.000 0.958 200 M CB 1.300 33.974 32.600 0.123 0.000 1.611 200 M HN 1.112 nan 8.290 nan 0.000 0.449 201 G N 4.839 113.516 108.800 -0.205 0.000 2.482 201 G HA2 0.764 4.724 3.960 0.000 0.000 0.317 201 G HA3 0.764 4.724 3.960 0.000 0.000 0.317 201 G C -1.398 173.212 174.900 -0.483 0.000 1.241 201 G CA -0.567 44.042 45.100 -0.820 0.000 0.967 201 G HN 0.699 nan 8.290 nan 0.000 0.482 202 I N 1.465 121.746 120.570 -0.481 0.000 2.382 202 I HA 0.329 4.499 4.170 0.000 0.000 0.285 202 I C -0.535 175.363 176.117 -0.365 0.000 1.007 202 I CA -0.363 60.730 61.300 -0.345 0.000 1.142 202 I CB 1.586 39.376 38.000 -0.349 0.000 1.289 202 I HN 0.120 nan 8.210 nan 0.000 0.453 203 L N 6.516 127.560 121.223 -0.298 0.000 2.322 203 L HA 0.499 4.839 4.340 0.000 0.000 0.281 203 L C -1.144 175.582 176.870 -0.239 0.000 1.014 203 L CA -0.727 54.013 54.840 -0.166 0.000 0.815 203 L CB 0.797 42.846 42.059 -0.018 0.000 1.247 203 L HN 0.393 nan 8.230 nan 0.000 0.421 204 Y N 2.981 123.327 120.300 0.078 0.000 2.417 204 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 204 Y C -2.217 173.719 175.900 0.061 0.000 0.961 204 Y CA -2.592 55.561 58.100 0.087 0.000 1.215 204 Y CB 0.739 39.243 38.460 0.073 0.000 1.120 204 Y HN 0.378 nan 8.280 nan 0.000 0.499 205 P HA 0.177 nan 4.420 nan 0.000 0.275 205 P C 0.231 177.588 177.300 0.095 0.000 1.228 205 P CA -0.418 62.742 63.100 0.101 0.000 0.786 205 P CB 1.638 33.378 31.700 0.067 0.000 0.927 206 K N 0.991 121.430 120.400 0.066 0.000 2.161 206 K HA 0.205 4.525 4.320 0.000 0.000 0.205 206 K C 0.252 176.875 176.600 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 2.840 124.081 121.223 0.030 0.000 2.341 207 L HA 0.389 4.729 4.340 0.000 0.000 0.278 207 L C -2.424 174.459 176.870 0.022 0.000 1.005 207 L CA -2.363 52.490 54.840 0.022 0.000 0.818 207 L CB 1.730 43.798 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 -0.610 176.697 177.300 0.012 0.000 1.238 208 P CA -0.275 62.834 63.100 0.015 0.000 0.794 208 P CB 1.069 32.776 31.700 0.012 0.000 0.955 209 K N -1.850 118.557 120.400 0.011 0.000 3.512 209 K HA -0.072 4.248 4.320 0.000 0.000 0.309 209 K C -0.303 176.301 176.600 0.007 0.000 1.350 209 K CA 1.004 57.296 56.287 0.008 0.000 0.960 209 K CB -2.368 30.134 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 0.000 0.000 0.279 210 T C -2.608 172.099 174.700 0.011 0.000 0.991 210 T CA -1.507 60.597 62.100 0.006 0.000 0.979 210 T CB 1.735 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 -1.121 176.186 177.300 0.011 0.000 1.185 211 P CA -0.118 62.982 63.100 -0.001 0.000 0.763 211 P CB 0.161 31.840 31.700 -0.035 0.000 0.776 212 A N 3.161 126.016 122.820 0.058 0.000 2.342 212 A HA 0.871 5.191 4.320 0.000 0.000 0.323 212 A C 0.335 178.004 177.584 0.142 0.000 1.125 212 A CA 0.046 52.130 52.037 0.079 0.000 0.785 212 A CB 1.577 20.628 19.000 0.086 0.000 1.221 212 A HN 0.752 nan 8.150 nan 0.000 0.463 213 G N -0.568 108.280 108.800 0.079 0.000 2.356 213 G HA2 0.554 4.514 3.960 0.000 0.000 0.266 213 G HA3 0.554 4.514 3.960 0.000 0.000 0.266 213 G C -0.900 173.977 174.900 -0.039 0.000 1.312 213 G CA 0.255 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 -1.529 118.334 119.914 -0.086 0.000 2.680 214 V HA 0.952 5.072 4.120 0.000 0.000 0.309 214 V C -0.098 175.761 176.094 -0.392 0.000 1.052 214 V CA -0.687 61.435 62.300 -0.297 0.000 0.908 214 V CB 1.471 33.036 31.823 -0.429 0.000 1.001 214 V HN 1.324 nan 8.190 nan 0.000 0.431 215 R N 2.616 122.812 120.500 -0.507 0.000 2.711 215 R HA 0.756 5.096 4.340 0.000 0.000 0.284 215 R C -1.868 174.019 176.300 -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 32.062 30.300 -0.257 0.000 1.162 215 R HN 0.569 nan 8.270 nan 0.000 0.465 216 F N 1.997 121.713 119.950 -0.390 0.000 2.482 216 F HA 0.480 5.007 4.527 0.000 0.000 0.331 216 F C -0.294 175.172 175.800 -0.556 0.000 1.115 216 F CA -0.862 56.844 58.000 -0.489 0.000 0.955 216 F CB 1.873 40.511 39.000 -0.604 0.000 1.136 216 F HN 0.201 nan 8.300 nan 0.000 0.452 217 L N 3.058 124.243 121.223 -0.064 0.000 2.342 217 L HA 0.480 4.820 4.340 0.000 0.000 0.271 217 L C -0.354 176.714 176.870 0.330 0.000 1.008 217 L CA -1.093 53.799 54.840 0.086 0.000 0.818 217 L CB 1.535 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 -0.219 120.406 120.400 0.376 0.000 2.440 218 D HA 0.007 4.647 4.640 0.000 0.000 0.269 218 D C 0.540 176.925 176.300 0.141 0.000 1.249 218 D CA -0.415 53.745 54.000 0.266 0.000 1.055 218 D CB 0.364 41.262 40.800 0.162 0.000 1.104 218 D HN 0.618 nan 8.370 nan 0.000 0.561 219 D N -0.556 119.898 120.400 0.090 0.000 2.263 219 D HA -0.162 4.478 4.640 0.000 0.000 0.208 219 D C 1.672 178.003 176.300 0.051 0.000 0.971 219 D CA 0.857 54.894 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 -4.734 115.869 120.570 0.055 0.000 3.928 220 I HA 0.488 4.658 4.170 0.000 0.000 0.335 220 I C 1.208 177.353 176.117 0.046 0.000 1.325 220 I CA 0.075 61.401 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 1.913 110.748 108.800 0.058 0.000 2.160 221 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 221 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 221 G C -0.471 174.461 174.900 0.052 0.000 1.022 221 G CA -0.245 44.885 45.100 0.049 0.000 0.741 221 G HN 0.499 nan 8.290 nan 0.000 0.508 222 N N 0.461 119.211 118.700 0.083 0.000 2.399 222 N HA 0.348 5.088 4.740 0.000 0.000 0.295 222 N C -0.276 175.310 175.510 0.126 0.000 1.048 222 N CA -0.425 52.678 53.050 0.089 0.000 0.886 222 N CB 1.564 40.107 38.487 0.094 0.000 1.185 222 N HN 0.516 nan 8.380 nan 0.000 0.487 223 E N 1.933 122.174 120.200 0.069 0.000 2.316 223 E HA 0.014 4.364 4.350 0.000 0.000 0.275 223 E C -0.129 176.530 176.600 0.099 0.000 1.029 223 E CA -0.096 56.313 56.400 0.014 0.000 0.871 223 E CB 0.528 30.206 29.700 -0.036 0.000 1.022 223 E HN 0.644 nan 8.360 nan 0.000 0.418 224 Y N 1.695 122.037 120.300 0.071 0.000 2.638 224 Y HA 0.373 4.923 4.550 0.000 0.000 0.275 224 Y C 0.674 176.628 175.900 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 39.077 38.460 0.067 0.000 1.317 224 Y HN 0.309 nan 8.280 nan 0.000 0.501 225 T N 0.629 115.060 114.554 -0.205 0.000 2.900 225 T HA 0.816 5.166 4.350 0.000 0.000 0.303 225 T C -1.790 172.870 174.700 -0.067 0.000 1.142 225 T CA -0.183 61.893 62.100 -0.039 0.000 1.007 225 T CB 1.568 70.487 68.868 0.085 0.000 1.156 225 T HN 0.637 nan 8.240 nan 0.000 0.490 226 A N 3.389 126.168 122.820 -0.067 0.000 2.517 226 A HA 0.667 4.987 4.320 0.000 0.000 0.297 226 A C -1.319 176.106 177.584 -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 20.031 19.000 -0.138 0.000 1.277 226 A HN 0.662 nan 8.150 nan 0.000 0.400 227 I N 2.928 123.334 120.570 -0.274 0.000 2.377 227 I HA 0.364 4.534 4.170 0.000 0.000 0.282 227 I C -0.313 175.542 176.117 -0.436 0.000 1.091 227 I CA -0.521 60.544 61.300 -0.392 0.000 1.207 227 I CB 0.071 38.001 38.000 -0.118 0.000 1.429 227 I HN 0.283 nan 8.210 nan 0.000 0.491 228 V N 6.959 126.519 119.914 -0.589 0.000 2.540 228 V HA 0.584 4.704 4.120 0.000 0.000 0.302 228 V C -0.996 174.718 176.094 -0.634 0.000 1.035 228 V CA -0.431 61.594 62.300 -0.458 0.000 0.873 228 V CB 2.399 34.086 31.823 -0.228 0.000 0.992 228 V HN 0.382 nan 8.190 nan 0.000 0.428 229 F N 5.118 125.018 119.950 -0.085 0.000 2.529 229 F HA 0.531 5.058 4.527 0.000 0.000 0.320 229 F C 0.213 175.971 175.800 -0.070 0.000 1.118 229 F CA -0.909 57.034 58.000 -0.094 0.000 0.915 229 F CB 1.904 40.863 39.000 -0.069 0.000 1.161 229 F HN 0.415 nan 8.300 nan 0.000 0.445 230 K N 1.079 121.531 120.400 0.086 0.000 2.296 230 K HA 0.421 4.741 4.320 0.000 0.000 0.257 230 K C -0.303 176.321 176.600 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 0.679 nan 8.250 nan 0.000 0.441 231 T N -0.477 114.101 114.554 0.039 0.000 2.816 231 T HA 0.172 4.522 4.350 0.000 0.000 0.282 231 T C 0.639 175.341 174.700 0.004 0.000 0.993 231 T CA -0.455 61.652 62.100 0.012 0.000 0.994 231 T CB 1.271 70.136 68.868 -0.005 0.000 1.025 231 T HN 0.429 nan 8.240 nan 0.000 0.529 232 E N 0.029 120.227 120.200 -0.005 0.000 2.166 232 E HA 0.209 4.559 4.350 0.000 0.000 0.192 232 E C 0.418 177.015 176.600 -0.004 0.000 0.967 232 E CA 0.823 57.220 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 0.672 nan 8.360 nan 0.000 0.470 233 Q N -0.863 118.932 119.800 -0.008 0.000 2.416 233 Q HA 0.455 4.795 4.340 0.000 0.000 0.279 233 Q C -1.059 174.941 176.000 -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 -0.125 nan 8.270 nan 0.000 0.445 234 V N 2.108 122.028 119.914 0.009 0.000 2.450 234 V HA 0.054 4.174 4.120 0.000 0.000 0.281 234 V C -0.009 176.096 176.094 0.018 0.000 1.019 234 V CA -0.450 61.862 62.300 0.020 0.000 1.062 234 V CB -0.236 31.608 31.823 0.034 0.000 0.979 234 V HN 0.550 nan 8.190 nan 0.000 0.477 235 Q N 2.919 122.723 119.800 0.008 0.000 2.340 235 Q HA 0.175 4.515 4.340 0.000 0.000 0.249 235 Q C 0.662 176.690 176.000 0.046 0.000 0.957 235 Q CA -0.343 55.454 55.803 -0.009 0.000 0.882 235 Q CB 1.179 29.879 28.738 -0.062 0.000 1.235 235 Q HN 0.700 nan 8.270 nan 0.000 0.439 236 D N 0.722 121.162 120.400 0.067 0.000 2.097 236 D HA -0.087 4.553 4.640 0.000 0.000 0.195 236 D C 0.275 176.748 176.300 0.288 0.000 0.989 236 D CA 1.673 55.786 54.000 0.189 0.000 0.827 236 D CB 0.007 40.943 40.800 0.227 0.000 0.966 236 D HN 0.586 nan 8.370 nan 0.000 0.456 237 Y N -2.218 118.094 120.300 0.020 0.000 2.592 237 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 237 Y C -1.619 174.217 175.900 -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 -0.535 0.000 1.325 237 Y HN -0.289 nan 8.280 nan 0.000 0.457 238 I N 4.251 124.785 120.570 -0.061 0.000 2.355 238 I HA 0.332 4.502 4.170 0.000 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 1.721 39.629 38.000 -0.153 0.000 1.316 238 I HN 0.637 nan 8.210 nan 0.000 0.454 239 L N 8.590 129.861 121.223 0.079 0.000 2.259 239 L HA 0.518 4.858 4.340 0.000 0.000 0.288 239 L C -0.247 176.633 176.870 0.018 0.000 1.051 239 L CA -0.418 54.477 54.840 0.092 0.000 0.824 239 L CB 0.417 42.607 42.059 0.219 0.000 1.206 239 L HN 0.558 nan 8.230 nan 0.000 0.429 240 I N 2.408 122.966 120.570 -0.020 0.000 2.378 240 I HA 0.551 4.721 4.170 0.000 0.000 0.291 240 I C -1.040 174.978 176.117 -0.165 0.000 0.992 240 I CA -0.474 60.803 61.300 -0.038 0.000 1.154 240 I CB 1.656 39.790 38.000 0.223 0.000 1.315 240 I HN 0.445 nan 8.210 nan 0.000 0.448 241 N N 4.067 122.550 118.700 -0.363 0.000 2.354 241 N HA 0.305 5.045 4.740 0.000 0.000 0.287 241 N C 0.425 175.642 175.510 -0.489 0.000 1.016 241 N CA -0.355 52.489 53.050 -0.342 0.000 0.871 241 N CB 2.188 40.545 38.487 -0.216 0.000 1.299 241 N HN 0.815 nan 8.380 nan 0.000 0.482 242 T N -0.919 113.316 114.554 -0.531 0.000 3.129 242 T HA 0.064 4.414 4.350 0.000 0.000 0.251 242 T C 0.430 174.943 174.700 -0.313 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 2.255 122.484 120.400 -0.284 0.000 2.487 243 D HA 0.070 4.710 4.640 0.000 0.000 0.243 243 D C 1.615 177.821 176.300 -0.157 0.000 1.154 243 D CA 0.299 54.161 54.000 -0.231 0.000 0.876 243 D CB 1.450 42.164 40.800 -0.144 0.000 1.161 243 D HN 0.107 nan 8.370 nan 0.000 0.478 244 V N 2.670 122.497 119.914 -0.145 0.000 2.343 244 V HA -0.220 3.900 4.120 0.000 0.000 0.247 244 V C 1.605 177.645 176.094 -0.091 0.000 1.051 244 V CA 1.403 63.650 62.300 -0.088 0.000 1.036 244 V CB -0.444 31.343 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 4.645 4.740 0.000 0.000 0.186 245 N C 0.691 176.197 175.510 -0.007 0.000 1.023 245 N CA 1.850 54.803 53.050 -0.162 0.000 0.852 245 N CB -0.343 37.845 38.487 -0.499 0.000 0.998 245 N HN 0.935 nan 8.380 nan 0.000 0.424 246 D N 0.001 120.424 120.400 0.038 0.000 2.739 246 D HA 0.080 4.720 4.640 0.000 0.000 0.335 246 D C -0.594 175.697 176.300 -0.015 0.000 1.216 246 D CA -0.298 53.743 54.000 0.069 0.000 0.808 246 D CB -0.599 40.303 40.800 0.169 0.000 1.121 246 D HN -0.016 nan 8.370 nan 0.000 0.499 247 E N 0.440 120.616 120.200 -0.041 0.000 2.415 247 E HA 0.145 4.495 4.350 0.000 0.000 0.260 247 E C -0.661 175.855 176.600 -0.140 0.000 1.016 247 E CA 0.538 56.874 56.400 -0.107 0.000 0.924 247 E CB 0.618 30.330 29.700 0.019 0.000 0.961 247 E HN 0.157 nan 8.360 nan 0.000 0.459 248 T N 4.336 118.691 114.554 -0.332 0.000 2.841 248 T HA 0.394 4.744 4.350 0.000 0.000 0.285 248 T C -1.542 172.888 174.700 -0.450 0.000 0.991 248 T CA -0.463 61.496 62.100 -0.234 0.000 0.966 248 T CB 0.292 69.104 68.868 -0.094 0.000 0.962 248 T HN 0.267 nan 8.240 nan 0.000 0.438 249 Y N 3.084 123.431 120.300 0.079 0.000 2.346 249 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 249 Y C 0.104 175.983 175.900 -0.035 0.000 0.985 249 Y CA -1.008 57.129 58.100 0.062 0.000 1.112 249 Y CB 1.669 40.253 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 0.000 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 2.239 30.927 28.738 -0.085 0.000 1.427 250 Q HN 0.820 nan 8.270 nan 0.000 0.391 251 G N 1.327 109.963 108.800 -0.273 0.000 2.335 251 G HA2 0.533 4.493 3.960 0.000 0.000 0.314 251 G HA3 0.533 4.493 3.960 0.000 0.000 0.314 251 G C -1.631 173.057 174.900 -0.353 0.000 1.129 251 G CA -0.473 44.467 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 5.238 4.660 0.000 0.000 0.314 252 W C 0.384 176.688 176.519 -0.357 0.000 1.062 252 W CA -0.692 56.329 57.345 -0.541 0.000 1.211 252 W CB 2.043 30.849 29.460 -1.091 0.000 1.305 252 W HN 0.283 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 4.821 4.320 0.000 0.000 0.245 253 K C 0.637 177.276 176.600 0.065 0.000 0.962 253 K CA 0.307 56.604 56.287 0.017 0.000 0.896 253 K CB 0.859 33.343 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 3.543 3.960 0.000 0.000 0.301 254 G HA3 -0.417 3.543 3.960 0.000 0.000 0.301 254 G C 0.613 175.636 174.900 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 4.836 4.350 0.000 0.000 0.255 255 T C 0.717 175.497 174.700 0.134 0.000 1.035 255 T CA 1.271 63.504 62.100 0.221 0.000 0.941 255 T CB 0.285 69.237 68.868 0.140 0.000 1.026 255 T HN 0.876 nan 8.240 nan 0.000 0.533 256 T N 2.766 117.320 114.554 -0.001 0.000 2.767 256 T HA 0.708 5.058 4.350 0.000 0.000 0.288 256 T C -0.122 174.268 174.700 -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 70.165 68.868 -0.131 0.000 0.923 256 T HN 0.436 nan 8.240 nan 0.000 0.468 257 A N 3.644 125.977 122.820 -0.812 0.000 2.276 257 A HA 0.742 5.062 4.320 0.000 0.000 0.316 257 A C -0.664 176.548 177.584 -0.621 0.000 1.229 257 A CA -0.646 50.660 52.037 -1.218 0.000 0.851 257 A CB 0.333 18.425 19.000 -1.513 0.000 1.165 257 A HN 0.761 nan 8.150 nan 0.000 0.513 258 L N 2.246 123.157 121.223 -0.521 0.000 2.346 258 L HA 0.383 4.723 4.340 0.000 0.000 0.276 258 L C 0.044 176.783 176.870 -0.218 0.000 1.006 258 L CA -0.469 54.197 54.840 -0.290 0.000 0.817 258 L CB 1.850 43.771 42.059 -0.231 0.000 1.272 258 L HN 0.810 nan 8.230 nan 0.000 0.421 259 N N 3.512 122.143 118.700 -0.114 0.000 2.442 259 N HA 0.151 4.891 4.740 0.000 0.000 0.265 259 N C 0.129 175.648 175.510 0.015 0.000 1.138 259 N CA 0.247 53.286 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 3.657 124.890 121.223 0.017 0.000 2.628 260 L HA 0.134 4.474 4.340 0.000 0.000 0.229 260 L C 1.341 178.322 176.870 0.185 0.000 1.137 260 L CA -0.214 54.623 54.840 -0.005 0.000 0.909 260 L CB -0.438 41.399 42.059 -0.370 0.000 1.137 260 L HN 0.576 nan 8.230 nan 0.000 0.470 261 F N 3.196 123.208 119.950 0.104 0.000 2.065 261 F HA -0.140 4.387 4.527 0.000 0.000 0.298 261 F C -0.662 175.221 175.800 0.139 0.000 1.112 261 F CA 1.591 59.651 58.000 0.101 0.000 1.212 261 F CB -1.242 37.835 39.000 0.129 0.000 0.975 261 F HN 0.093 nan 8.300 nan 0.000 0.476 262 P HA -0.069 nan 4.420 nan 0.000 0.225 262 P C 1.888 179.118 177.300 -0.118 0.000 1.156 262 P CA 1.001 63.929 63.100 -0.285 0.000 0.787 262 P CB 0.006 31.659 31.700 -0.078 0.000 0.802 263 V N -1.155 118.716 119.914 -0.071 0.000 3.129 263 V HA -0.003 4.117 4.120 0.000 0.000 0.259 263 V C 1.431 177.461 176.094 -0.105 0.000 1.116 263 V CA 0.411 62.694 62.300 -0.029 0.000 1.127 263 V CB -0.660 31.185 31.823 0.036 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.676 120.118 119.600 -0.264 0.000 2.252 264 M HA 0.047 4.527 4.480 0.000 0.000 0.333 264 M C 0.024 175.823 176.300 -0.836 0.000 1.111 264 M CA 0.514 55.438 55.300 -0.627 0.000 1.140 264 M CB 0.304 32.434 32.600 -0.783 0.000 1.538 264 M HN 0.114 nan 8.290 nan 0.000 0.448 265 D N 3.545 123.568 120.400 -0.627 0.000 2.339 265 D HA 0.107 4.747 4.640 0.000 0.000 0.241 265 D C 0.081 176.152 176.300 -0.382 0.000 1.183 265 D CA -0.027 53.736 54.000 -0.396 0.000 0.859 265 D CB 0.404 41.071 40.800 -0.221 0.000 1.067 265 D HN 0.487 nan 8.370 nan 0.000 0.484 266 F N 1.837 121.732 119.950 -0.093 0.000 2.367 266 F HA -0.024 4.503 4.527 0.000 0.000 0.298 266 F C 2.323 178.110 175.800 -0.021 0.000 1.094 266 F CA 0.258 58.217 58.000 -0.068 0.000 1.409 266 F CB 0.151 39.094 39.000 -0.095 0.000 1.064 266 F HN 0.327 nan 8.300 nan 0.000 0.528 267 E N 0.430 120.713 120.200 0.137 0.000 2.112 267 E HA -0.055 4.295 4.350 0.000 0.000 0.190 267 E C 2.259 178.903 176.600 0.073 0.000 0.979 267 E CA 0.678 57.132 56.400 0.090 0.000 0.814 267 E CB -0.297 29.440 29.700 0.061 0.000 0.762 267 E HN 0.420 nan 8.360 nan 0.000 0.460 268 R N -0.201 120.323 120.500 0.039 0.000 2.115 268 R HA -0.086 4.254 4.340 0.000 0.000 0.226 268 R C 0.743 177.094 176.300 0.084 0.000 1.100 268 R CA 0.388 56.502 56.100 0.024 0.000 0.980 268 R CB -0.172 30.100 30.300 -0.046 0.000 0.875 268 R HN 0.058 nan 8.270 nan 0.000 0.445 269 Y N 2.024 122.295 120.300 -0.048 0.000 2.530 269 Y HA 0.061 4.611 4.550 0.000 0.000 0.340 269 Y C 1.033 176.958 175.900 0.041 0.000 1.247 269 Y CA -0.781 57.310 58.100 -0.015 0.000 1.727 269 Y CB -0.265 38.148 38.460 -0.077 0.000 1.613 269 Y HN -0.183 nan 8.280 nan 0.000 0.464 270 R N 0.597 121.285 120.500 0.313 0.000 2.100 270 R HA 0.054 4.394 4.340 0.000 0.000 0.220 270 R C 0.421 176.864 176.300 0.239 0.000 1.091 270 R CA 1.104 57.338 56.100 0.224 0.000 0.986 270 R CB 0.291 30.700 30.300 0.182 0.000 0.888 270 R HN 0.507 nan 8.270 nan 0.000 0.444 271 T N -2.071 112.678 114.554 0.326 0.000 2.864 271 T HA 0.326 4.676 4.350 0.000 0.000 0.299 271 T C -0.172 174.744 174.700 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 70.808 68.868 0.217 0.000 1.219 271 T HN 0.095 nan 8.240 nan 0.000 0.506 272 R N 1.568 122.233 120.500 0.274 0.000 2.175 272 R HA 0.315 4.655 4.340 0.000 0.000 0.202 272 R C 0.535 176.924 176.300 0.148 0.000 1.018 272 R CA 0.176 56.419 56.100 0.240 0.000 1.029 272 R CB 0.193 30.590 30.300 0.161 0.000 0.959 272 R HN 0.488 nan 8.270 nan 0.000 0.480 273 I N 3.654 124.308 120.570 0.140 0.000 2.494 273 I HA 0.029 4.199 4.170 0.000 0.000 0.289 273 I C 0.023 176.201 176.117 0.103 0.000 1.106 273 I CA -0.059 61.313 61.300 0.119 0.000 1.369 273 I CB 0.337 38.400 38.000 0.105 0.000 1.410 273 I HN 0.112 nan 8.210 nan 0.000 0.523 274 I N 6.562 127.166 120.570 0.056 0.000 2.342 274 I HA 0.250 4.420 4.170 0.000 0.000 0.291 274 I C 0.795 176.946 176.117 0.058 0.000 1.010 274 I CA -0.449 60.859 61.300 0.013 0.000 1.308 274 I CB 0.624 38.462 38.000 -0.270 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.127 125.371 120.200 0.072 0.000 2.254 275 E HA 0.333 4.683 4.350 0.000 0.000 0.261 275 E C -0.260 176.386 176.600 0.076 0.000 1.051 275 E CA -0.965 55.422 56.400 -0.021 0.000 0.902 275 E CB 1.073 30.622 29.700 -0.253 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.687 121.112 120.400 0.043 0.000 2.453 276 K HA 0.298 4.618 4.320 0.000 0.000 0.280 276 K C 0.433 177.091 176.600 0.097 0.000 1.045 276 K CA 0.447 56.774 56.287 0.067 0.000 1.059 276 K CB 0.153 32.678 32.500 0.041 0.000 0.901 276 K HN 0.691 nan 8.250 nan 0.000 0.475 277 G N 2.121 110.996 108.800 0.123 0.000 2.601 277 G HA2 0.039 3.999 3.960 0.000 0.000 0.080 277 G HA3 0.039 3.999 3.960 0.000 0.000 0.080 277 G C -1.725 173.253 174.900 0.130 0.000 1.046 277 G CA -0.477 44.705 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 0.000 0.000 0.289 278 Q C -1.070 174.950 176.000 0.034 0.000 1.021 278 Q CA -0.935 54.928 55.803 0.100 0.000 0.785 278 Q CB 2.302 31.086 28.738 0.076 0.000 1.472 278 Q HN 0.735 nan 8.270 nan 0.000 0.411 279 M N 1.217 120.782 119.600 -0.058 0.000 2.364 279 M HA 0.466 4.946 4.480 0.000 0.000 0.334 279 M C -1.477 174.627 176.300 -0.326 0.000 1.107 279 M CA -0.287 54.764 55.300 -0.415 0.000 0.988 279 M CB 2.016 34.200 32.600 -0.695 0.000 1.673 279 M HN 0.812 nan 8.290 nan 0.000 0.441 280 E N 4.416 124.367 120.200 -0.416 0.000 2.212 280 E HA 0.460 4.810 4.350 0.000 0.000 0.268 280 E C -1.489 174.908 176.600 -0.337 0.000 0.902 280 E CA -0.732 55.510 56.400 -0.265 0.000 0.779 280 E CB 2.264 31.862 29.700 -0.170 0.000 1.172 280 E HN 0.669 nan 8.360 nan 0.000 0.409 281 L N 4.324 125.407 121.223 -0.233 0.000 2.255 281 L HA 0.414 4.754 4.340 0.000 0.000 0.289 281 L C -0.251 176.551 176.870 -0.114 0.000 1.046 281 L CA -0.461 54.260 54.840 -0.198 0.000 0.816 281 L CB 0.066 42.043 42.059 -0.137 0.000 1.197 281 L HN 0.369 nan 8.230 nan 0.000 0.427 282 I N 3.598 124.101 120.570 -0.110 0.000 2.337 282 I HA 0.123 4.293 4.170 0.000 0.000 0.291 282 I C 0.631 176.730 176.117 -0.030 0.000 1.046 282 I CA -0.340 60.918 61.300 -0.070 0.000 1.324 282 I CB 0.394 38.345 38.000 -0.082 0.000 1.409 282 I HN 0.720 nan 8.210 nan 0.000 0.494 283 N N 5.731 124.422 118.700 -0.016 0.000 2.714 283 N HA -0.189 4.551 4.740 0.000 0.000 0.253 283 N C -1.652 173.873 175.510 0.024 0.000 1.024 283 N CA 0.724 53.777 53.050 0.005 0.000 0.726 283 N CB -0.710 37.782 38.487 0.009 0.000 0.908 283 N HN 0.576 nan 8.380 nan 0.000 0.542 284 L N -0.023 121.214 121.223 0.023 0.000 2.408 284 L HA 0.424 4.764 4.340 0.000 0.000 0.268 284 L C 1.361 178.265 176.870 0.057 0.000 0.986 284 L CA -0.294 54.578 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 0.790 116.541 115.700 0.086 0.000 2.441 285 S HA 0.127 4.597 4.470 0.000 0.000 0.224 285 S C 0.423 175.052 174.600 0.049 0.000 1.043 285 S CA 0.186 58.419 58.200 0.054 0.000 0.948 285 S CB 0.376 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 4.995 4.320 0.000 0.000 0.265 286 K C -2.237 174.589 176.600 0.377 0.000 0.948 286 K CA -0.547 55.830 56.287 0.151 0.000 0.842 286 K CB 2.119 34.560 32.500 -0.097 0.000 1.392 286 K HN 0.265 nan 8.250 nan 0.000 0.436 287 A N 2.610 125.662 122.820 0.386 0.000 2.488 287 A HA 0.498 4.818 4.320 0.000 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 1.513 20.600 19.000 0.144 0.000 1.272 287 A HN 0.710 nan 8.150 nan 0.000 0.402 288 E N 1.122 121.496 120.200 0.290 0.000 2.185 288 E HA 0.559 4.909 4.350 0.000 0.000 0.261 288 E C -1.822 174.819 176.600 0.068 0.000 0.879 288 E CA -0.096 56.467 56.400 0.271 0.000 0.756 288 E CB 1.938 31.749 29.700 0.185 0.000 1.152 288 E HN 0.505 nan 8.360 nan 0.000 0.416 289 F N 1.914 121.971 119.950 0.179 0.000 2.532 289 F HA 0.426 4.953 4.527 0.000 0.000 0.321 289 F C 0.187 176.036 175.800 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 40.691 39.000 0.060 0.000 1.168 289 F HN -0.011 nan 8.300 nan 0.000 0.459 290 K N 4.938 125.445 120.400 0.178 0.000 2.559 290 K HA 0.451 4.771 4.320 0.000 0.000 0.249 290 K C -1.032 175.567 176.600 -0.003 0.000 0.958 290 K CA -0.263 55.993 56.287 -0.051 0.000 0.901 290 K CB 2.214 34.599 32.500 -0.192 0.000 1.124 290 K HN 0.611 nan 8.250 nan 0.000 0.437 291 I N 3.893 124.465 120.570 0.003 0.000 2.353 291 I HA 0.167 4.337 4.170 0.000 0.000 0.293 291 I C 0.267 176.446 176.117 0.104 0.000 0.992 291 I CA -0.463 60.905 61.300 0.114 0.000 1.268 291 I CB 0.934 39.012 38.000 0.129 0.000 1.387 291 I HN 0.298 nan 8.210 nan 0.000 0.478 292 K N 7.351 127.881 120.400 0.218 0.000 2.425 292 K HA 0.557 4.877 4.320 0.000 0.000 0.259 292 K C -0.747 176.111 176.600 0.429 0.000 0.978 292 K CA -0.839 55.674 56.287 0.376 0.000 0.883 292 K CB 1.907 34.698 32.500 0.485 0.000 1.110 292 K HN 0.498 nan 8.250 nan 0.000 0.436 293 R N 2.758 123.554 120.500 0.493 0.000 2.437 293 R HA 0.221 4.561 4.340 0.000 0.000 0.310 293 R C -0.814 175.750 176.300 0.440 0.000 0.955 293 R CA -0.665 55.703 56.100 0.447 0.000 0.851 293 R CB 1.554 32.026 30.300 0.286 0.000 1.161 293 R HN 0.604 nan 8.270 nan 0.000 0.446 294 K N 2.020 122.605 120.400 0.308 0.000 2.202 294 K HA 0.432 4.752 4.320 0.000 0.000 0.264 294 K C -1.252 175.432 176.600 0.140 0.000 1.010 294 K CA -0.118 56.247 56.287 0.130 0.000 0.940 294 K CB 1.222 33.582 32.500 -0.234 0.000 0.983 294 K HN 0.666 nan 8.250 nan 0.000 0.475 295 A N 3.329 126.244 122.820 0.158 0.000 2.414 295 A HA 0.208 4.528 4.320 0.000 0.000 0.286 295 A C -0.079 177.611 177.584 0.177 0.000 1.073 295 A CA -0.738 51.388 52.037 0.147 0.000 0.727 295 A CB 0.910 19.988 19.000 0.131 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 0.150 0.000 2.084 296 D HA -0.060 4.580 4.640 0.000 0.000 0.194 296 D C -0.192 176.294 176.300 0.310 0.000 0.990 296 D CA 2.062 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 0.000 0.000 0.320 297 F C -0.640 175.186 175.800 0.043 0.000 1.118 297 F CA -0.577 57.527 58.000 0.173 0.000 0.915 297 F CB 1.525 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 -0.699 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 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 -1.003 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556