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 2oho_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTRPIGFLD SGVGGLTVVC ELIRQLPHEK IVYIGXXXXX XXXXRPKKQI DATA SEQUENCE KEYTWELVNF LLTQNVKMIV FACNTATAVA WEEVKAALDI PVLGVVLPGA DATA SEQUENCE SAAIKSTTKG QVGVIGTPMT VASDIYRKKI QLLAPSIQVR SLACPKFVPI DATA SEQUENCE VESNEMCSSI AKKIVYDSLA PLVGXIDTLV LGCTHYPLLR PIIQNVMGPS DATA SEQUENCE VKLIDSGAEC VRDISVLLNY FDINGNYHQK AVEHRFFTTA NPEIFQEIAS DATA SEQUENCE IWLKQKINVE HVTL 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 D N 3.283 123.704 120.400 0.035 0.000 2.422 2 D HA 0.191 4.831 4.640 0.000 0.000 0.227 2 D C 1.131 177.445 176.300 0.023 0.000 1.190 2 D CA 0.331 54.347 54.000 0.028 0.000 0.905 2 D CB 1.227 42.046 40.800 0.031 0.000 1.034 2 D HN 0.771 nan 8.370 nan 0.000 0.507 3 T N 0.795 115.362 114.554 0.022 0.000 3.160 3 T HA 0.051 4.401 4.350 0.000 0.000 0.257 3 T C 1.057 175.768 174.700 0.019 0.000 1.147 3 T CA -0.053 62.060 62.100 0.021 0.000 1.064 3 T CB 0.125 69.006 68.868 0.022 0.000 0.949 3 T HN 0.189 nan 8.240 nan 0.000 0.526 4 R N 2.587 123.095 120.500 0.015 0.000 2.734 4 R HA 0.257 4.597 4.340 0.000 0.000 0.266 4 R C -2.253 174.058 176.300 0.020 0.000 1.044 4 R CA -1.394 54.713 56.100 0.011 0.000 1.128 4 R CB 0.056 30.357 30.300 0.001 0.000 1.010 4 R HN 0.317 nan 8.270 nan 0.000 0.461 5 P HA 0.175 nan 4.420 nan 0.000 0.279 5 P C -0.537 176.790 177.300 0.045 0.000 1.252 5 P CA -0.210 62.923 63.100 0.056 0.000 0.811 5 P CB 0.854 32.599 31.700 0.074 0.000 1.035 6 I N 0.848 121.468 120.570 0.083 0.000 2.365 6 I HA 0.336 4.506 4.170 0.000 0.000 0.291 6 I C 1.214 177.375 176.117 0.073 0.000 1.004 6 I CA -0.305 61.013 61.300 0.030 0.000 1.311 6 I CB 1.206 39.234 38.000 0.046 0.000 1.401 6 I HN 0.360 nan 8.210 nan 0.000 0.491 7 G N 5.606 114.362 108.800 -0.074 0.000 2.400 7 G HA2 0.624 4.584 3.960 0.000 0.000 0.301 7 G HA3 0.624 4.584 3.960 0.000 0.000 0.301 7 G C -1.165 173.622 174.900 -0.189 0.000 1.154 7 G CA -0.192 44.904 45.100 -0.006 0.000 0.852 7 G HN 0.350 nan 8.290 nan 0.000 0.511 8 F N 0.831 120.779 119.950 -0.003 0.000 2.539 8 F HA 0.487 5.014 4.527 0.000 0.000 0.318 8 F C -0.073 175.606 175.800 -0.203 0.000 1.135 8 F CA -0.942 57.050 58.000 -0.014 0.000 0.915 8 F CB 2.248 41.358 39.000 0.183 0.000 1.176 8 F HN 0.490 nan 8.300 nan 0.000 0.440 9 L N 0.660 121.805 121.223 -0.130 0.000 2.342 9 L HA 0.981 5.321 4.340 0.000 0.000 0.271 9 L C -1.286 175.439 176.870 -0.241 0.000 1.008 9 L CA -0.493 54.166 54.840 -0.301 0.000 0.818 9 L CB 1.968 43.767 42.059 -0.434 0.000 1.296 9 L HN 0.469 nan 8.230 nan 0.000 0.427 10 D N -0.396 119.856 120.400 -0.247 0.000 2.837 10 D HA 0.363 5.003 4.640 0.000 0.000 0.220 10 D C 0.329 176.603 176.300 -0.043 0.000 1.236 10 D CA 0.233 54.191 54.000 -0.069 0.000 0.838 10 D CB 2.265 43.118 40.800 0.088 0.000 1.647 10 D HN 0.725 nan 8.370 nan 0.000 0.486 11 S N 1.084 116.799 115.700 0.024 0.000 2.461 11 S HA 0.278 4.748 4.470 0.000 0.000 0.228 11 S C 1.167 175.820 174.600 0.088 0.000 1.005 11 S CA 0.869 59.096 58.200 0.045 0.000 0.942 11 S CB 0.286 63.530 63.200 0.073 0.000 0.776 11 S HN 0.458 nan 8.310 nan 0.000 0.514 12 G N -0.022 108.868 108.800 0.149 0.000 3.407 12 G HA2 0.523 4.483 3.960 0.000 0.000 0.187 12 G HA3 0.523 4.483 3.960 0.000 0.000 0.187 12 G C 0.141 175.234 174.900 0.322 0.000 1.262 12 G CA 0.326 45.551 45.100 0.208 0.000 0.808 12 G HN 0.507 nan 8.290 nan 0.000 0.687 13 V N 0.038 120.169 119.914 0.363 0.000 3.426 13 V HA 0.326 4.446 4.120 0.000 0.000 0.279 13 V C 2.154 178.528 176.094 0.467 0.000 1.544 13 V CA 1.434 63.994 62.300 0.433 0.000 1.017 13 V CB 0.371 32.325 31.823 0.218 0.000 0.821 13 V HN 0.764 nan 8.190 nan 0.000 0.432 14 G N 0.671 109.752 108.800 0.468 0.000 2.450 14 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 14 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 14 G C 1.488 176.580 174.900 0.321 0.000 1.130 14 G CA 0.936 46.314 45.100 0.464 0.000 0.760 14 G HN 0.736 nan 8.290 nan 0.000 0.557 15 G N 0.663 109.677 108.800 0.356 0.000 2.527 15 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 15 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 15 G C 1.646 176.717 174.900 0.285 0.000 1.117 15 G CA 0.405 45.721 45.100 0.360 0.000 0.759 15 G HN 0.458 nan 8.290 nan 0.000 0.556 16 L N 1.067 122.406 121.223 0.193 0.000 2.187 16 L HA -0.112 4.228 4.340 0.000 0.000 0.213 16 L C 3.309 180.178 176.870 -0.002 0.000 1.100 16 L CA 1.627 56.441 54.840 -0.043 0.000 0.765 16 L CB -0.483 41.615 42.059 0.066 0.000 0.904 16 L HN 0.464 nan 8.230 nan 0.000 0.437 17 T N -3.912 110.643 114.554 0.002 0.000 2.951 17 T HA -0.089 4.261 4.350 0.000 0.000 0.268 17 T C 1.703 176.371 174.700 -0.054 0.000 1.073 17 T CA 1.060 63.097 62.100 -0.105 0.000 1.134 17 T CB -0.436 68.323 68.868 -0.182 0.000 0.884 17 T HN 0.118 nan 8.240 nan 0.000 0.479 18 V N 1.275 121.195 119.914 0.010 0.000 2.453 18 V HA -0.071 4.049 4.120 0.000 0.000 0.247 18 V C 2.926 178.990 176.094 -0.050 0.000 1.048 18 V CA 1.068 63.401 62.300 0.055 0.000 1.049 18 V CB -0.740 31.207 31.823 0.206 0.000 0.672 18 V HN 0.379 nan 8.190 nan 0.000 0.457 19 V N -0.739 119.038 119.914 -0.228 0.000 2.295 19 V HA -0.305 3.815 4.120 0.000 0.000 0.246 19 V C 2.596 178.547 176.094 -0.237 0.000 1.049 19 V CA 2.335 64.349 62.300 -0.476 0.000 1.024 19 V CB -0.773 30.771 31.823 -0.464 0.000 0.648 19 V HN 0.639 nan 8.190 nan 0.000 0.447 20 C N -0.316 118.902 119.300 -0.137 0.000 2.413 20 C HA -0.174 4.286 4.460 0.000 0.000 0.276 20 C C 2.832 177.786 174.990 -0.058 0.000 1.236 20 C CA 1.452 60.420 59.018 -0.083 0.000 1.735 20 C CB -0.835 26.860 27.740 -0.075 0.000 2.031 20 C HN 0.655 nan 8.230 nan 0.000 0.474 21 E N 0.726 120.898 120.200 -0.047 0.000 2.077 21 E HA -0.189 4.161 4.350 0.000 0.000 0.193 21 E C 1.898 178.503 176.600 0.008 0.000 0.989 21 E CA 0.981 57.375 56.400 -0.009 0.000 0.800 21 E CB -0.498 29.208 29.700 0.011 0.000 0.746 21 E HN 0.536 nan 8.360 nan 0.000 0.452 22 L N 0.147 121.369 121.223 -0.002 0.000 2.012 22 L HA -0.126 4.214 4.340 0.000 0.000 0.210 22 L C 2.224 179.088 176.870 -0.009 0.000 1.073 22 L CA 1.646 56.499 54.840 0.023 0.000 0.748 22 L CB -0.328 41.751 42.059 0.033 0.000 0.891 22 L HN 0.242 nan 8.230 nan 0.000 0.431 23 I N -0.800 119.742 120.570 -0.046 0.000 2.264 23 I HA -0.319 3.851 4.170 0.000 0.000 0.248 23 I C 2.734 178.871 176.117 0.033 0.000 1.111 23 I CA 1.478 62.775 61.300 -0.006 0.000 1.382 23 I CB -0.364 37.632 38.000 -0.008 0.000 1.060 23 I HN 0.311 nan 8.210 nan 0.000 0.418 24 R N 0.683 121.197 120.500 0.024 0.000 2.073 24 R HA -0.148 4.192 4.340 0.000 0.000 0.229 24 R C 2.183 178.519 176.300 0.059 0.000 1.120 24 R CA 1.387 57.510 56.100 0.038 0.000 0.967 24 R CB 0.017 30.329 30.300 0.021 0.000 0.862 24 R HN 0.422 nan 8.270 nan 0.000 0.436 25 Q N -0.581 119.255 119.800 0.060 0.000 2.302 25 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 25 Q C 0.189 176.263 176.000 0.122 0.000 0.936 25 Q CA 0.552 56.407 55.803 0.086 0.000 0.886 25 Q CB 0.698 29.482 28.738 0.078 0.000 0.986 25 Q HN 0.274 nan 8.270 nan 0.000 0.487 26 L N 0.867 122.136 121.223 0.076 0.000 2.551 26 L HA 0.271 4.611 4.340 0.000 0.000 0.248 26 L C -2.163 174.671 176.870 -0.060 0.000 1.509 26 L CA -1.312 53.530 54.840 0.004 0.000 0.842 26 L CB 1.268 43.240 42.059 -0.144 0.000 1.087 26 L HN -0.117 nan 8.230 nan 0.000 0.512 27 P HA -0.196 nan 4.420 nan 0.000 0.220 27 P C 1.233 178.610 177.300 0.129 0.000 1.144 27 P CA 1.337 64.518 63.100 0.136 0.000 0.800 27 P CB -0.082 31.721 31.700 0.171 0.000 0.772 28 H N -2.291 116.792 119.070 0.021 0.000 2.551 28 H HA 0.173 4.729 4.556 0.000 0.000 0.266 28 H C 0.168 175.489 175.328 -0.012 0.000 0.964 28 H CA 0.361 56.395 56.048 -0.023 0.000 1.180 28 H CB -0.267 29.414 29.762 -0.134 0.000 1.408 28 H HN 0.103 nan 8.280 nan 0.000 0.563 29 E N 2.376 122.357 120.200 -0.365 0.000 2.200 29 E HA 0.234 4.584 4.350 0.000 0.000 0.283 29 E C -0.081 176.565 176.600 0.076 0.000 1.015 29 E CA -0.448 55.844 56.400 -0.180 0.000 0.819 29 E CB 2.092 31.640 29.700 -0.253 0.000 1.081 29 E HN 0.341 nan 8.360 nan 0.000 0.397 30 K N 2.101 122.569 120.400 0.114 0.000 2.258 30 K HA 0.370 4.690 4.320 0.000 0.000 0.264 30 K C 0.175 176.917 176.600 0.237 0.000 1.007 30 K CA -0.193 56.247 56.287 0.255 0.000 0.941 30 K CB 0.694 33.275 32.500 0.134 0.000 0.966 30 K HN 0.355 nan 8.250 nan 0.000 0.480 31 I N 1.202 121.956 120.570 0.308 0.000 2.569 31 I HA 0.250 4.420 4.170 0.000 0.000 0.296 31 I C -0.942 175.191 176.117 0.026 0.000 1.028 31 I CA -1.000 60.328 61.300 0.046 0.000 1.082 31 I CB 2.195 39.949 38.000 -0.411 0.000 1.264 31 I HN 0.147 nan 8.210 nan 0.000 0.429 32 V N 5.944 125.936 119.914 0.130 0.000 2.409 32 V HA 0.347 4.467 4.120 0.000 0.000 0.290 32 V C -1.301 174.953 176.094 0.267 0.000 1.017 32 V CA -0.668 61.733 62.300 0.168 0.000 0.841 32 V CB 1.494 33.422 31.823 0.176 0.000 1.003 32 V HN 0.537 nan 8.190 nan 0.000 0.426 33 Y N 5.710 126.047 120.300 0.063 0.000 2.446 33 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 33 Y C -0.809 175.263 175.900 0.286 0.000 0.984 33 Y CA -0.986 57.207 58.100 0.155 0.000 1.058 33 Y CB 1.859 40.333 38.460 0.023 0.000 1.220 33 Y HN 0.615 nan 8.280 nan 0.000 0.455 34 I N 5.197 125.475 120.570 -0.486 0.000 2.610 34 I HA 0.757 4.927 4.170 0.000 0.000 0.289 34 I C -1.039 174.726 176.117 -0.587 0.000 1.163 34 I CA -0.216 60.882 61.300 -0.338 0.000 1.044 34 I CB 1.478 39.340 38.000 -0.229 0.000 1.251 34 I HN 0.815 nan 8.210 nan 0.000 0.424 46 P HA 0.041 nan 4.420 nan 0.000 0.272 46 P C -0.102 177.170 177.300 -0.047 0.000 1.243 46 P CA -0.153 62.927 63.100 -0.033 0.000 0.803 46 P CB 0.969 32.646 31.700 -0.039 0.000 0.974 47 K N 0.330 120.712 120.400 -0.031 0.000 1.975 47 K HA -0.091 4.229 4.320 0.000 0.000 0.210 47 K C 2.101 178.676 176.600 -0.042 0.000 1.041 47 K CA 1.338 57.611 56.287 -0.023 0.000 0.942 47 K CB -0.359 32.138 32.500 -0.004 0.000 0.729 47 K HN 0.337 nan 8.250 nan 0.000 0.439 48 K N 1.226 121.605 120.400 -0.034 0.000 2.163 48 K HA -0.312 4.008 4.320 0.000 0.000 0.210 48 K C 2.345 178.890 176.600 -0.092 0.000 1.048 48 K CA 1.881 58.148 56.287 -0.033 0.000 0.928 48 K CB -0.152 32.332 32.500 -0.026 0.000 0.716 48 K HN 0.276 nan 8.250 nan 0.000 0.459 49 Q N 0.780 120.471 119.800 -0.181 0.000 2.083 49 Q HA -0.083 4.258 4.340 0.000 0.000 0.198 49 Q C 2.110 177.754 176.000 -0.593 0.000 0.969 49 Q CA 1.037 56.582 55.803 -0.429 0.000 0.838 49 Q CB 0.068 28.537 28.738 -0.448 0.000 0.900 49 Q HN 0.337 nan 8.270 nan 0.000 0.436 50 I N 0.642 121.030 120.570 -0.302 0.000 2.394 50 I HA -0.257 3.913 4.170 0.000 0.000 0.251 50 I C 2.400 178.505 176.117 -0.020 0.000 1.136 50 I CA 0.989 62.208 61.300 -0.136 0.000 1.425 50 I CB -0.100 37.886 38.000 -0.024 0.000 1.079 50 I HN 0.210 nan 8.210 nan 0.000 0.425 51 K N 0.892 121.290 120.400 -0.004 0.000 1.985 51 K HA -0.218 4.102 4.320 0.000 0.000 0.210 51 K C 2.142 178.858 176.600 0.194 0.000 1.047 51 K CA 1.423 57.767 56.287 0.094 0.000 0.932 51 K CB -0.003 32.570 32.500 0.121 0.000 0.716 51 K HN 0.046 nan 8.250 nan 0.000 0.439 52 E N 0.103 120.399 120.200 0.159 0.000 2.085 52 E HA -0.210 4.140 4.350 0.000 0.000 0.194 52 E C 2.037 178.842 176.600 0.343 0.000 0.994 52 E CA 1.503 58.053 56.400 0.251 0.000 0.801 52 E CB -0.354 29.428 29.700 0.136 0.000 0.743 52 E HN 0.531 nan 8.360 nan 0.000 0.453 53 Y N 0.529 120.883 120.300 0.090 0.000 2.165 53 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 53 Y C 2.697 178.607 175.900 0.016 0.000 1.155 53 Y CA 1.064 59.188 58.100 0.041 0.000 1.164 53 Y CB -0.209 38.261 38.460 0.015 0.000 0.978 53 Y HN 0.089 nan 8.280 nan 0.000 0.513 54 T N -0.733 113.919 114.554 0.163 0.000 2.708 54 T HA -0.245 4.105 4.350 0.000 0.000 0.266 54 T C 1.307 175.973 174.700 -0.057 0.000 1.037 54 T CA 1.515 63.599 62.100 -0.026 0.000 1.146 54 T CB -0.657 68.164 68.868 -0.078 0.000 0.865 54 T HN 0.460 nan 8.240 nan 0.000 0.435 55 W N 1.775 123.114 121.300 0.066 0.000 2.342 55 W HA -0.100 4.560 4.660 0.000 0.000 0.297 55 W C 2.415 178.952 176.519 0.031 0.000 1.213 55 W CA 0.833 58.209 57.345 0.052 0.000 1.251 55 W CB -0.124 29.368 29.460 0.054 0.000 1.136 55 W HN 0.410 nan 8.180 nan 0.000 0.526 56 E N -0.073 120.289 120.200 0.270 0.000 2.106 56 E HA -0.209 4.141 4.350 0.000 0.000 0.192 56 E C 2.094 178.745 176.600 0.086 0.000 0.984 56 E CA 1.193 57.686 56.400 0.155 0.000 0.806 56 E CB -0.528 29.230 29.700 0.096 0.000 0.750 56 E HN 0.349 nan 8.360 nan 0.000 0.458 57 L N 0.550 121.783 121.223 0.016 0.000 2.056 57 L HA -0.151 4.189 4.340 0.000 0.000 0.207 57 L C 2.469 179.333 176.870 -0.011 0.000 1.078 57 L CA 0.695 55.505 54.840 -0.051 0.000 0.749 57 L CB -0.392 41.570 42.059 -0.161 0.000 0.901 57 L HN 0.059 nan 8.230 nan 0.000 0.433 58 V N 0.176 120.065 119.914 -0.041 0.000 2.343 58 V HA -0.291 3.829 4.120 0.000 0.000 0.247 58 V C 2.034 178.173 176.094 0.075 0.000 1.051 58 V CA 2.095 64.378 62.300 -0.029 0.000 1.036 58 V CB -0.816 30.962 31.823 -0.076 0.000 0.654 58 V HN 0.511 nan 8.190 nan 0.000 0.451 59 N N -0.528 118.266 118.700 0.157 0.000 2.104 59 N HA -0.225 4.515 4.740 0.000 0.000 0.190 59 N C 1.851 177.394 175.510 0.054 0.000 1.024 59 N CA 1.590 54.717 53.050 0.127 0.000 0.853 59 N CB -0.246 38.326 38.487 0.142 0.000 1.008 59 N HN 0.525 nan 8.380 nan 0.000 0.424 60 F N 1.505 121.410 119.950 -0.074 0.000 2.075 60 F HA -0.154 4.373 4.527 0.000 0.000 0.297 60 F C 1.930 177.635 175.800 -0.157 0.000 1.113 60 F CA 0.964 58.875 58.000 -0.148 0.000 1.218 60 F CB -0.145 38.728 39.000 -0.212 0.000 0.984 60 F HN -0.070 nan 8.300 nan 0.000 0.472 61 L N 0.546 121.696 121.223 -0.122 0.000 2.042 61 L HA -0.229 4.111 4.340 0.000 0.000 0.210 61 L C 2.320 179.065 176.870 -0.208 0.000 1.076 61 L CA 1.614 56.343 54.840 -0.185 0.000 0.749 61 L CB -1.421 40.602 42.059 -0.059 0.000 0.893 61 L HN 0.269 nan 8.230 nan 0.000 0.432 62 L N -0.915 120.228 121.223 -0.133 0.000 2.141 62 L HA -0.197 4.143 4.340 0.000 0.000 0.209 62 L C 2.384 179.164 176.870 -0.150 0.000 1.094 62 L CA 1.605 56.385 54.840 -0.101 0.000 0.763 62 L CB -0.862 41.180 42.059 -0.029 0.000 0.908 62 L HN 0.444 nan 8.230 nan 0.000 0.437 63 T N -4.230 110.186 114.554 -0.230 0.000 3.035 63 T HA -0.113 4.237 4.350 0.000 0.000 0.268 63 T C 1.608 176.129 174.700 -0.298 0.000 1.109 63 T CA 0.479 62.432 62.100 -0.245 0.000 1.119 63 T CB -0.060 68.642 68.868 -0.276 0.000 0.900 63 T HN 0.187 nan 8.240 nan 0.000 0.503 64 Q N 1.201 120.772 119.800 -0.381 0.000 2.365 64 Q HA 0.220 4.560 4.340 0.000 0.000 0.203 64 Q C 0.507 176.418 176.000 -0.149 0.000 0.929 64 Q CA 0.022 55.644 55.803 -0.302 0.000 0.948 64 Q CB -0.470 28.044 28.738 -0.372 0.000 1.043 64 Q HN 0.640 nan 8.270 nan 0.000 0.505 65 N N 0.135 118.758 118.700 -0.128 0.000 2.756 65 N HA -0.154 4.586 4.740 0.000 0.000 0.248 65 N C -0.604 174.873 175.510 -0.055 0.000 1.062 65 N CA 0.692 53.697 53.050 -0.075 0.000 0.696 65 N CB -1.393 37.061 38.487 -0.054 0.000 0.946 65 N HN 0.183 nan 8.380 nan 0.000 0.548 66 V N -1.091 118.785 119.914 -0.064 0.000 2.732 66 V HA 0.362 4.482 4.120 0.000 0.000 0.297 66 V C 1.563 177.629 176.094 -0.047 0.000 1.060 66 V CA 0.322 62.596 62.300 -0.045 0.000 1.038 66 V CB 1.737 33.530 31.823 -0.050 0.000 1.003 66 V HN 0.392 nan 8.190 nan 0.000 0.481 67 K N 3.586 123.961 120.400 -0.040 0.000 2.374 67 K HA 0.419 4.739 4.320 0.000 0.000 0.196 67 K C 0.084 176.639 176.600 -0.075 0.000 1.023 67 K CA 0.021 56.279 56.287 -0.047 0.000 1.103 67 K CB 0.455 32.941 32.500 -0.024 0.000 0.848 67 K HN 0.799 nan 8.250 nan 0.000 0.528 68 M N 0.797 120.346 119.600 -0.084 0.000 2.605 68 M HA 0.365 4.845 4.480 0.000 0.000 0.281 68 M C -2.172 174.048 176.300 -0.133 0.000 1.166 68 M CA -0.669 54.565 55.300 -0.111 0.000 0.875 68 M CB 1.946 34.481 32.600 -0.107 0.000 1.732 68 M HN 0.017 nan 8.290 nan 0.000 0.504 69 I N 3.713 124.214 120.570 -0.115 0.000 2.447 69 I HA 0.510 4.680 4.170 0.000 0.000 0.287 69 I C -1.077 174.985 176.117 -0.092 0.000 1.023 69 I CA -0.956 60.277 61.300 -0.112 0.000 1.083 69 I CB 2.156 40.149 38.000 -0.012 0.000 1.245 69 I HN 0.383 nan 8.210 nan 0.000 0.434 70 V N 6.627 126.384 119.914 -0.263 0.000 2.417 70 V HA 0.353 4.473 4.120 0.000 0.000 0.291 70 V C -0.318 175.785 176.094 0.014 0.000 1.024 70 V CA -0.525 61.655 62.300 -0.199 0.000 0.861 70 V CB 1.511 32.986 31.823 -0.580 0.000 0.985 70 V HN 0.417 nan 8.190 nan 0.000 0.436 71 F N 3.313 123.170 119.950 -0.154 0.000 2.434 71 F HA 0.388 4.915 4.527 0.000 0.000 0.358 71 F C 1.330 177.103 175.800 -0.045 0.000 1.136 71 F CA -0.167 57.775 58.000 -0.098 0.000 1.157 71 F CB 1.391 40.311 39.000 -0.133 0.000 1.167 71 F HN 0.670 nan 8.300 nan 0.000 0.539 72 A N 3.212 126.121 122.820 0.148 0.000 1.855 72 A HA -0.108 4.212 4.320 0.000 0.000 0.213 72 A C 1.251 178.913 177.584 0.130 0.000 1.195 72 A CA 0.282 52.433 52.037 0.190 0.000 0.610 72 A CB -0.588 18.593 19.000 0.301 0.000 0.837 72 A HN 0.735 nan 8.150 nan 0.000 0.444 73 C N 0.424 119.789 119.300 0.108 0.000 2.702 73 C HA 0.159 4.619 4.460 0.000 0.000 0.411 73 C C 1.530 176.568 174.990 0.079 0.000 1.286 73 C CA 0.456 59.527 59.018 0.089 0.000 1.979 73 C CB -0.874 26.910 27.740 0.074 0.000 2.728 73 C HN 0.642 nan 8.230 nan 0.000 0.652 74 N N 0.949 119.678 118.700 0.049 0.000 2.402 74 N HA 0.018 4.758 4.740 0.000 0.000 0.174 74 N C 1.752 177.287 175.510 0.043 0.000 1.027 74 N CA 1.339 54.407 53.050 0.030 0.000 0.891 74 N CB -0.023 38.490 38.487 0.043 0.000 1.016 74 N HN 0.804 nan 8.380 nan 0.000 0.439 75 T N -0.012 114.578 114.554 0.060 0.000 2.857 75 T HA 0.031 4.381 4.350 0.000 0.000 0.266 75 T C 1.919 176.677 174.700 0.096 0.000 1.048 75 T CA 1.061 63.201 62.100 0.067 0.000 1.139 75 T CB -0.244 68.663 68.868 0.065 0.000 0.874 75 T HN 0.284 nan 8.240 nan 0.000 0.455 76 A N 1.305 124.202 122.820 0.128 0.000 1.877 76 A HA -0.117 4.203 4.320 0.000 0.000 0.216 76 A C 2.537 180.322 177.584 0.335 0.000 1.186 76 A CA 2.064 54.221 52.037 0.199 0.000 0.620 76 A CB -1.281 17.803 19.000 0.142 0.000 0.822 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 T N 0.419 115.161 114.554 0.313 0.000 2.684 77 T HA -0.105 4.245 4.350 0.000 0.000 0.267 77 T C 2.213 176.997 174.700 0.141 0.000 1.036 77 T CA 1.857 64.048 62.100 0.152 0.000 1.148 77 T CB -0.519 68.292 68.868 -0.095 0.000 0.863 77 T HN 0.617 nan 8.240 nan 0.000 0.436 78 A N 0.609 123.480 122.820 0.085 0.000 1.933 78 A HA -0.051 4.269 4.320 0.000 0.000 0.218 78 A C 2.555 180.182 177.584 0.072 0.000 1.175 78 A CA 1.487 53.565 52.037 0.068 0.000 0.628 78 A CB -0.804 18.214 19.000 0.031 0.000 0.814 78 A HN 0.387 nan 8.150 nan 0.000 0.444 79 V N -1.567 118.398 119.914 0.084 0.000 2.331 79 V HA 0.072 4.192 4.120 0.000 0.000 0.242 79 V C 2.473 178.602 176.094 0.058 0.000 1.034 79 V CA 1.853 64.192 62.300 0.066 0.000 1.027 79 V CB -0.464 31.399 31.823 0.067 0.000 0.667 79 V HN 0.586 nan 8.190 nan 0.000 0.457 80 A N -2.220 120.657 122.820 0.096 0.000 2.508 80 A HA 0.110 4.430 4.320 0.000 0.000 0.250 80 A C 1.455 178.985 177.584 -0.091 0.000 1.208 80 A CA 0.074 52.130 52.037 0.032 0.000 0.960 80 A CB -0.460 18.544 19.000 0.007 0.000 1.099 80 A HN 0.582 nan 8.150 nan 0.000 0.542 81 W N 1.784 122.817 121.300 -0.445 0.000 2.301 81 W HA -0.242 4.418 4.660 0.000 0.000 0.325 81 W C 1.417 177.622 176.519 -0.523 0.000 1.250 81 W CA 2.453 59.206 57.345 -0.988 0.000 1.261 81 W CB -0.373 28.510 29.460 -0.962 0.000 1.157 81 W HN 0.416 nan 8.180 nan 0.000 0.473 82 E N -0.342 119.340 120.200 -0.864 0.000 2.204 82 E HA -0.260 4.090 4.350 0.000 0.000 0.195 82 E C 2.046 178.379 176.600 -0.445 0.000 0.990 82 E CA 1.478 57.335 56.400 -0.905 0.000 0.821 82 E CB -0.297 28.950 29.700 -0.756 0.000 0.750 82 E HN 0.577 nan 8.360 nan 0.000 0.477 83 E N 0.413 120.458 120.200 -0.257 0.000 2.046 83 E HA -0.136 4.214 4.350 0.000 0.000 0.190 83 E C 2.045 178.652 176.600 0.011 0.000 0.982 83 E CA 0.870 57.235 56.400 -0.059 0.000 0.800 83 E CB 0.212 29.956 29.700 0.074 0.000 0.756 83 E HN 0.018 nan 8.360 nan 0.000 0.449 84 V N 1.674 121.508 119.914 -0.132 0.000 2.358 84 V HA -0.233 3.887 4.120 0.000 0.000 0.246 84 V C 2.529 178.587 176.094 -0.060 0.000 1.047 84 V CA 2.096 64.293 62.300 -0.171 0.000 1.035 84 V CB -0.528 31.081 31.823 -0.357 0.000 0.658 84 V HN 0.299 nan 8.190 nan 0.000 0.452 85 K N 0.551 120.849 120.400 -0.171 0.000 2.097 85 K HA -0.158 4.162 4.320 0.000 0.000 0.206 85 K C 2.033 178.576 176.600 -0.094 0.000 1.049 85 K CA 1.607 57.808 56.287 -0.143 0.000 0.933 85 K CB -0.283 32.044 32.500 -0.289 0.000 0.717 85 K HN 0.432 nan 8.250 nan 0.000 0.442 86 A N 0.267 123.023 122.820 -0.106 0.000 2.119 86 A HA 0.083 4.403 4.320 0.000 0.000 0.217 86 A C 1.964 179.555 177.584 0.012 0.000 1.153 86 A CA 1.325 53.328 52.037 -0.056 0.000 0.692 86 A CB -0.263 18.692 19.000 -0.075 0.000 0.799 86 A HN 0.443 nan 8.150 nan 0.000 0.458 87 A N -1.574 121.290 122.820 0.073 0.000 2.303 87 A HA 0.552 4.872 4.320 0.000 0.000 0.217 87 A C 0.393 178.049 177.584 0.121 0.000 1.205 87 A CA 0.036 52.150 52.037 0.128 0.000 0.875 87 A CB -0.007 19.152 19.000 0.265 0.000 0.910 87 A HN 0.318 nan 8.150 nan 0.000 0.501 88 L N 0.479 121.754 121.223 0.087 0.000 2.352 88 L HA 0.317 4.657 4.340 0.000 0.000 0.269 88 L C 0.949 177.823 176.870 0.006 0.000 1.034 88 L CA -0.083 54.792 54.840 0.059 0.000 0.806 88 L CB 1.340 43.430 42.059 0.052 0.000 1.244 88 L HN 0.405 nan 8.230 nan 0.000 0.447 89 D N 0.742 121.137 120.400 -0.009 0.000 2.349 89 D HA 0.039 4.679 4.640 0.000 0.000 0.214 89 D C 0.157 176.398 176.300 -0.098 0.000 1.063 89 D CA 0.218 54.198 54.000 -0.033 0.000 0.847 89 D CB 0.337 41.129 40.800 -0.015 0.000 0.933 89 D HN 0.441 nan 8.370 nan 0.000 0.513 90 I N -2.960 117.537 120.570 -0.121 0.000 2.797 90 I HA 0.581 4.751 4.170 0.000 0.000 0.307 90 I C -2.868 173.089 176.117 -0.266 0.000 1.033 90 I CA -2.846 58.327 61.300 -0.212 0.000 1.071 90 I CB 1.662 39.581 38.000 -0.135 0.000 1.255 90 I HN -0.425 nan 8.210 nan 0.000 0.445 91 P HA 0.211 nan 4.420 nan 0.000 0.267 91 P C -1.014 176.219 177.300 -0.111 0.000 1.200 91 P CA -0.079 62.826 63.100 -0.325 0.000 0.772 91 P CB 0.767 32.259 31.700 -0.346 0.000 0.855 92 V N 3.358 123.263 119.914 -0.014 0.000 2.777 92 V HA 0.573 4.693 4.120 0.000 0.000 0.306 92 V C -0.118 176.061 176.094 0.141 0.000 1.112 92 V CA -0.558 61.781 62.300 0.065 0.000 0.917 92 V CB 1.665 33.542 31.823 0.090 0.000 1.018 92 V HN 0.459 nan 8.190 nan 0.000 0.426 93 L N 2.274 123.537 121.223 0.066 0.000 2.479 93 L HA 1.136 5.476 4.340 0.000 0.000 0.255 93 L C -0.148 176.500 176.870 -0.370 0.000 1.026 93 L CA -0.506 54.291 54.840 -0.072 0.000 0.842 93 L CB 2.155 44.180 42.059 -0.056 0.000 1.444 93 L HN 0.702 nan 8.230 nan 0.000 0.409 94 G N -0.311 107.982 108.800 -0.846 0.000 3.013 94 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 94 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 94 G C 0.433 175.045 174.900 -0.479 0.000 1.353 94 G CA -0.119 44.537 45.100 -0.739 0.000 1.043 94 G HN 1.076 nan 8.290 nan 0.000 0.523 95 V N -2.034 117.695 119.914 -0.307 0.000 3.174 95 V HA 0.062 4.182 4.120 0.000 0.000 0.254 95 V C 2.316 178.298 176.094 -0.188 0.000 1.120 95 V CA 1.141 63.340 62.300 -0.168 0.000 1.114 95 V CB -0.401 31.398 31.823 -0.039 0.000 0.756 95 V HN 0.356 nan 8.190 nan 0.000 0.467 96 V N 0.382 120.080 119.914 -0.360 0.000 2.261 96 V HA -0.189 3.931 4.120 0.000 0.000 0.246 96 V C 2.628 178.520 176.094 -0.336 0.000 1.047 96 V CA 2.343 64.356 62.300 -0.478 0.000 1.015 96 V CB -0.679 30.701 31.823 -0.738 0.000 0.642 96 V HN 0.494 nan 8.190 nan 0.000 0.446 97 L N 1.207 122.198 121.223 -0.386 0.000 1.989 97 L HA -0.087 4.253 4.340 0.000 0.000 0.211 97 L C 0.306 177.122 176.870 -0.090 0.000 1.071 97 L CA 2.782 57.507 54.840 -0.192 0.000 0.749 97 L CB -2.359 39.601 42.059 -0.165 0.000 0.890 97 L HN 0.316 nan 8.230 nan 0.000 0.431 98 P HA -0.104 nan 4.420 nan 0.000 0.218 98 P C 1.639 178.946 177.300 0.011 0.000 1.149 98 P CA 1.710 64.790 63.100 -0.034 0.000 0.817 98 P CB -0.259 31.416 31.700 -0.041 0.000 0.785 99 G N 0.597 109.422 108.800 0.043 0.000 2.402 99 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 99 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 99 G C 1.840 176.819 174.900 0.131 0.000 1.162 99 G CA 1.068 46.237 45.100 0.115 0.000 0.777 99 G HN 0.339 nan 8.290 nan 0.000 0.539 100 A N 0.675 123.581 122.820 0.142 0.000 1.883 100 A HA -0.082 4.238 4.320 0.000 0.000 0.217 100 A C 2.651 180.275 177.584 0.066 0.000 1.186 100 A CA 2.492 54.602 52.037 0.121 0.000 0.624 100 A CB -0.959 18.079 19.000 0.062 0.000 0.822 100 A HN 0.429 nan 8.150 nan 0.000 0.444 101 S N -0.725 114.998 115.700 0.039 0.000 2.382 101 S HA -0.004 4.466 4.470 0.000 0.000 0.228 101 S C 2.132 176.749 174.600 0.028 0.000 1.027 101 S CA 1.486 59.703 58.200 0.028 0.000 0.991 101 S CB -0.450 62.761 63.200 0.018 0.000 0.823 101 S HN 0.806 nan 8.310 nan 0.000 0.469 102 A N 1.180 124.018 122.820 0.030 0.000 1.898 102 A HA 0.258 4.578 4.320 0.000 0.000 0.216 102 A C 2.432 180.031 177.584 0.025 0.000 1.181 102 A CA 1.678 53.730 52.037 0.025 0.000 0.620 102 A CB -1.279 17.736 19.000 0.024 0.000 0.819 102 A HN 0.703 nan 8.150 nan 0.000 0.442 103 A N 0.032 122.871 122.820 0.032 0.000 1.902 103 A HA -0.098 4.222 4.320 0.000 0.000 0.217 103 A C 2.100 179.699 177.584 0.024 0.000 1.181 103 A CA 1.538 53.590 52.037 0.026 0.000 0.623 103 A CB -0.607 18.412 19.000 0.033 0.000 0.818 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 I N -0.636 119.951 120.570 0.029 0.000 2.286 104 I HA -0.266 3.904 4.170 0.000 0.000 0.248 104 I C 2.347 178.475 176.117 0.018 0.000 1.115 104 I CA 1.589 62.903 61.300 0.024 0.000 1.392 104 I CB -0.193 37.822 38.000 0.025 0.000 1.065 104 I HN 0.306 nan 8.210 nan 0.000 0.418 105 K N -0.431 119.979 120.400 0.017 0.000 2.228 105 K HA -0.037 4.283 4.320 0.000 0.000 0.202 105 K C 2.173 178.781 176.600 0.012 0.000 1.051 105 K CA 0.991 57.287 56.287 0.014 0.000 0.960 105 K CB -0.047 32.461 32.500 0.014 0.000 0.743 105 K HN 0.078 nan 8.250 nan 0.000 0.458 106 S N 0.470 116.178 115.700 0.013 0.000 2.501 106 S HA -0.017 4.453 4.470 0.000 0.000 0.220 106 S C 0.744 175.350 174.600 0.009 0.000 0.997 106 S CA 0.149 58.355 58.200 0.011 0.000 0.919 106 S CB 0.113 63.319 63.200 0.010 0.000 0.778 106 S HN 0.175 nan 8.310 nan 0.000 0.523 107 T N 1.731 116.292 114.554 0.011 0.000 2.888 107 T HA 0.227 4.577 4.350 0.000 0.000 0.301 107 T C 1.415 176.120 174.700 0.009 0.000 1.001 107 T CA 0.577 62.683 62.100 0.010 0.000 1.147 107 T CB 1.051 69.927 68.868 0.012 0.000 0.931 107 T HN 0.564 nan 8.240 nan 0.000 0.541 108 T N 2.940 117.499 114.554 0.008 0.000 2.904 108 T HA 0.171 4.521 4.350 0.000 0.000 0.243 108 T C 1.430 176.135 174.700 0.007 0.000 1.024 108 T CA 0.029 62.133 62.100 0.007 0.000 1.158 108 T CB 0.054 68.925 68.868 0.006 0.000 0.867 108 T HN 0.461 nan 8.240 nan 0.000 0.429 109 K N 1.273 121.677 120.400 0.007 0.000 2.374 109 K HA 0.375 4.695 4.320 0.000 0.000 0.196 109 K C 1.538 178.142 176.600 0.008 0.000 1.023 109 K CA 0.594 56.885 56.287 0.007 0.000 1.103 109 K CB 0.169 32.673 32.500 0.007 0.000 0.848 109 K HN 0.672 nan 8.250 nan 0.000 0.528 110 G N 1.656 110.462 108.800 0.009 0.000 2.143 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 110 G C -0.107 174.799 174.900 0.011 0.000 0.981 110 G CA -0.005 45.102 45.100 0.011 0.000 0.665 110 G HN 0.302 nan 8.290 nan 0.000 0.528 111 Q N 0.356 120.161 119.800 0.009 0.000 2.456 111 Q HA 0.610 4.950 4.340 0.000 0.000 0.234 111 Q C -0.084 175.920 176.000 0.007 0.000 1.061 111 Q CA -0.206 55.602 55.803 0.008 0.000 0.896 111 Q CB 1.438 30.181 28.738 0.007 0.000 1.233 111 Q HN 0.270 nan 8.270 nan 0.000 0.506 112 V N 1.898 121.817 119.914 0.008 0.000 2.513 112 V HA 0.889 5.009 4.120 0.000 0.000 0.299 112 V C 0.417 176.511 176.094 -0.001 0.000 1.035 112 V CA -0.671 61.631 62.300 0.004 0.000 0.889 112 V CB 1.978 33.808 31.823 0.011 0.000 0.988 112 V HN 0.736 nan 8.190 nan 0.000 0.440 113 G N 1.748 110.540 108.800 -0.013 0.000 2.537 113 G HA2 0.715 4.675 3.960 0.000 0.000 0.308 113 G HA3 0.715 4.675 3.960 0.000 0.000 0.308 113 G C -1.531 173.337 174.900 -0.053 0.000 1.237 113 G CA -0.747 44.340 45.100 -0.022 0.000 0.968 113 G HN 0.922 nan 8.290 nan 0.000 0.481 114 V N 1.366 121.242 119.914 -0.064 0.000 2.817 114 V HA 0.704 4.824 4.120 0.000 0.000 0.303 114 V C -0.972 175.076 176.094 -0.076 0.000 1.151 114 V CA -0.894 61.325 62.300 -0.135 0.000 0.929 114 V CB 1.472 33.160 31.823 -0.225 0.000 1.030 114 V HN 0.926 nan 8.190 nan 0.000 0.427 115 I N 4.214 124.760 120.570 -0.041 0.000 2.603 115 I HA 1.107 5.277 4.170 0.000 0.000 0.300 115 I C 0.199 176.400 176.117 0.141 0.000 1.017 115 I CA -0.288 61.054 61.300 0.070 0.000 1.098 115 I CB 1.959 40.042 38.000 0.139 0.000 1.279 115 I HN 0.929 nan 8.210 nan 0.000 0.437 116 G N 2.027 110.923 108.800 0.160 0.000 2.427 116 G HA2 0.339 4.299 3.960 0.000 0.000 0.306 116 G HA3 0.339 4.299 3.960 0.000 0.000 0.306 116 G C -1.293 173.660 174.900 0.087 0.000 1.280 116 G CA -0.580 44.548 45.100 0.046 0.000 0.837 116 G HN 0.706 nan 8.290 nan 0.000 0.482 117 T N 0.792 115.358 114.554 0.021 0.000 2.918 117 T HA 0.413 4.763 4.350 0.000 0.000 0.302 117 T C -0.969 173.762 174.700 0.052 0.000 1.045 117 T CA -0.821 61.319 62.100 0.066 0.000 1.114 117 T CB 1.097 70.000 68.868 0.059 0.000 0.965 117 T HN 0.128 nan 8.240 nan 0.000 0.540 118 P HA -0.172 nan 4.420 nan 0.000 0.218 118 P C 1.833 179.155 177.300 0.038 0.000 1.154 118 P CA 1.563 64.683 63.100 0.035 0.000 0.872 118 P CB 0.044 31.764 31.700 0.033 0.000 0.790 119 M N -1.786 117.841 119.600 0.045 0.000 2.086 119 M HA -0.117 4.363 4.480 0.000 0.000 0.261 119 M C 2.016 178.343 176.300 0.046 0.000 1.067 119 M CA 1.967 57.294 55.300 0.044 0.000 1.116 119 M CB -1.914 30.717 32.600 0.050 0.000 1.348 119 M HN -0.004 nan 8.290 nan 0.000 0.407 120 T N 1.115 115.700 114.554 0.051 0.000 2.708 120 T HA -0.089 4.261 4.350 0.000 0.000 0.266 120 T C 2.041 176.789 174.700 0.078 0.000 1.037 120 T CA 1.362 63.501 62.100 0.065 0.000 1.146 120 T CB -0.297 68.614 68.868 0.071 0.000 0.865 120 T HN 0.118 nan 8.240 nan 0.000 0.435 121 V N 1.790 121.744 119.914 0.066 0.000 2.295 121 V HA -0.173 3.947 4.120 0.000 0.000 0.246 121 V C 2.898 179.021 176.094 0.049 0.000 1.049 121 V CA 1.683 64.020 62.300 0.062 0.000 1.024 121 V CB -1.267 30.579 31.823 0.038 0.000 0.648 121 V HN 0.529 nan 8.190 nan 0.000 0.447 122 A N 0.861 123.704 122.820 0.038 0.000 1.948 122 A HA -0.265 4.055 4.320 0.000 0.000 0.220 122 A C 2.511 180.114 177.584 0.031 0.000 1.177 122 A CA 2.546 54.601 52.037 0.030 0.000 0.636 122 A CB -0.786 18.230 19.000 0.026 0.000 0.815 122 A HN 0.730 nan 8.150 nan 0.000 0.449 123 S N -1.447 114.275 115.700 0.036 0.000 2.453 123 S HA -0.065 4.405 4.470 0.000 0.000 0.231 123 S C 0.871 175.491 174.600 0.033 0.000 1.005 123 S CA 1.225 59.444 58.200 0.031 0.000 0.949 123 S CB -0.286 62.932 63.200 0.031 0.000 0.774 123 S HN 0.607 nan 8.310 nan 0.000 0.510 124 D N -0.523 119.906 120.400 0.049 0.000 2.983 124 D HA -0.186 4.454 4.640 0.000 0.000 0.225 124 D C 0.357 176.690 176.300 0.054 0.000 1.174 124 D CA 0.752 54.787 54.000 0.058 0.000 0.831 124 D CB -1.883 38.941 40.800 0.041 0.000 1.104 124 D HN 0.483 nan 8.370 nan 0.000 0.421 125 I N -0.287 120.301 120.570 0.031 0.000 2.248 125 I HA -0.273 3.897 4.170 0.000 0.000 0.248 125 I C 1.766 177.834 176.117 -0.082 0.000 1.107 125 I CA 1.799 63.077 61.300 -0.037 0.000 1.373 125 I CB -0.342 37.599 38.000 -0.097 0.000 1.055 125 I HN 0.282 nan 8.210 nan 0.000 0.418 126 Y N 0.377 120.681 120.300 0.007 0.000 2.163 126 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 126 Y C 2.821 178.725 175.900 0.008 0.000 1.136 126 Y CA 2.077 60.177 58.100 0.001 0.000 1.147 126 Y CB -0.531 37.926 38.460 -0.006 0.000 0.987 126 Y HN 0.109 nan 8.280 nan 0.000 0.509 127 R N 0.968 121.566 120.500 0.163 0.000 2.092 127 R HA -0.155 4.185 4.340 0.000 0.000 0.231 127 R C 1.902 178.239 176.300 0.062 0.000 1.119 127 R CA 1.465 57.623 56.100 0.098 0.000 0.970 127 R CB -0.110 30.232 30.300 0.070 0.000 0.864 127 R HN 0.321 nan 8.270 nan 0.000 0.440 128 K N 0.213 120.641 120.400 0.046 0.000 2.032 128 K HA -0.125 4.195 4.320 0.000 0.000 0.209 128 K C 2.150 178.763 176.600 0.023 0.000 1.048 128 K CA 1.371 57.673 56.287 0.026 0.000 0.927 128 K CB -0.025 32.484 32.500 0.016 0.000 0.712 128 K HN 0.005 nan 8.250 nan 0.000 0.441 129 K N 0.925 121.333 120.400 0.014 0.000 2.062 129 K HA -0.016 4.304 4.320 0.000 0.000 0.205 129 K C 2.143 178.762 176.600 0.032 0.000 1.051 129 K CA 1.029 57.326 56.287 0.016 0.000 0.941 129 K CB -0.305 32.182 32.500 -0.022 0.000 0.719 129 K HN 0.183 nan 8.250 nan 0.000 0.440 130 I N 1.514 122.114 120.570 0.051 0.000 2.099 130 I HA -0.325 3.845 4.170 0.000 0.000 0.239 130 I C 2.348 178.489 176.117 0.039 0.000 1.066 130 I CA 1.477 62.811 61.300 0.057 0.000 1.324 130 I CB -0.309 37.738 38.000 0.078 0.000 1.037 130 I HN 0.218 nan 8.210 nan 0.000 0.401 131 Q N 0.052 119.874 119.800 0.036 0.000 2.364 131 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 131 Q C 2.165 178.177 176.000 0.020 0.000 0.970 131 Q CA 0.931 56.750 55.803 0.026 0.000 0.888 131 Q CB -0.072 28.681 28.738 0.024 0.000 0.951 131 Q HN 0.418 nan 8.270 nan 0.000 0.469 132 L N 0.083 121.318 121.223 0.020 0.000 2.093 132 L HA -0.131 4.209 4.340 0.000 0.000 0.208 132 L C 1.745 178.623 176.870 0.014 0.000 1.085 132 L CA 1.481 56.330 54.840 0.015 0.000 0.755 132 L CB 0.019 42.088 42.059 0.016 0.000 0.904 132 L HN 0.166 nan 8.230 nan 0.000 0.435 133 L N -1.071 120.164 121.223 0.019 0.000 2.168 133 L HA 0.207 4.547 4.340 0.000 0.000 0.203 133 L C 0.893 177.772 176.870 0.015 0.000 1.078 133 L CA 0.543 55.393 54.840 0.017 0.000 0.780 133 L CB -0.319 41.752 42.059 0.022 0.000 0.939 133 L HN 0.195 nan 8.230 nan 0.000 0.451 134 A N -0.189 122.642 122.820 0.018 0.000 2.815 134 A HA 0.416 4.736 4.320 0.000 0.000 0.318 134 A C -1.881 175.713 177.584 0.016 0.000 1.186 134 A CA -1.031 51.015 52.037 0.016 0.000 0.754 134 A CB 0.221 19.232 19.000 0.017 0.000 1.151 134 A HN -0.083 nan 8.150 nan 0.000 0.452 135 P HA -0.154 nan 4.420 nan 0.000 0.218 135 P C 1.104 178.411 177.300 0.012 0.000 1.146 135 P CA 1.474 64.581 63.100 0.012 0.000 0.813 135 P CB 0.362 32.067 31.700 0.009 0.000 0.778 136 S N -0.987 114.720 115.700 0.012 0.000 2.575 136 S HA 0.172 4.642 4.470 0.000 0.000 0.215 136 S C 1.029 175.637 174.600 0.013 0.000 0.966 136 S CA -0.304 57.903 58.200 0.011 0.000 0.911 136 S CB -0.550 62.655 63.200 0.009 0.000 0.780 136 S HN 0.100 nan 8.310 nan 0.000 0.514 137 I N 2.749 123.328 120.570 0.016 0.000 2.471 137 I HA 0.082 4.252 4.170 0.000 0.000 0.286 137 I C 0.221 176.350 176.117 0.019 0.000 1.079 137 I CA -0.344 60.967 61.300 0.018 0.000 1.398 137 I CB 0.608 38.621 38.000 0.022 0.000 1.403 137 I HN 0.039 nan 8.210 nan 0.000 0.530 138 Q N 5.754 125.564 119.800 0.016 0.000 2.304 138 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 138 Q C -0.770 175.241 176.000 0.018 0.000 0.965 138 Q CA -0.204 55.609 55.803 0.016 0.000 0.898 138 Q CB 1.929 30.674 28.738 0.012 0.000 1.196 138 Q HN 0.371 nan 8.270 nan 0.000 0.402 139 V N 3.502 123.429 119.914 0.021 0.000 2.577 139 V HA 0.434 4.554 4.120 0.000 0.000 0.303 139 V C -0.185 175.920 176.094 0.018 0.000 1.042 139 V CA -0.762 61.552 62.300 0.024 0.000 0.872 139 V CB 2.079 33.926 31.823 0.040 0.000 0.998 139 V HN 0.603 nan 8.190 nan 0.000 0.423 140 R N 2.334 122.840 120.500 0.010 0.000 2.288 140 R HA 0.580 4.920 4.340 0.000 0.000 0.326 140 R C -0.594 175.705 176.300 -0.001 0.000 0.959 140 R CA -0.237 55.865 56.100 0.004 0.000 0.834 140 R CB 1.695 31.994 30.300 -0.001 0.000 1.157 140 R HN 0.724 nan 8.270 nan 0.000 0.470 141 S N 3.920 119.623 115.700 0.005 0.000 2.422 141 S HA 0.265 4.735 4.470 0.000 0.000 0.308 141 S C -0.583 174.012 174.600 -0.007 0.000 1.097 141 S CA -0.644 57.558 58.200 0.004 0.000 1.099 141 S CB 0.932 64.150 63.200 0.029 0.000 0.976 141 S HN 0.335 nan 8.310 nan 0.000 0.471 142 L N 3.274 124.485 121.223 -0.019 0.000 2.387 142 L HA 0.863 5.203 4.340 0.000 0.000 0.266 142 L C -0.115 176.732 176.870 -0.039 0.000 1.059 142 L CA -0.449 54.369 54.840 -0.038 0.000 0.801 142 L CB 1.031 43.055 42.059 -0.059 0.000 1.223 142 L HN 0.632 nan 8.230 nan 0.000 0.456 143 A N 1.977 124.758 122.820 -0.065 0.000 2.317 143 A HA 0.640 4.960 4.320 0.000 0.000 0.327 143 A C -0.871 176.620 177.584 -0.154 0.000 1.178 143 A CA -0.390 51.606 52.037 -0.068 0.000 0.817 143 A CB 0.624 19.594 19.000 -0.049 0.000 1.189 143 A HN 0.768 nan 8.150 nan 0.000 0.489 144 C N 3.950 123.152 119.300 -0.163 0.000 3.493 144 C HA 0.323 4.783 4.460 0.000 0.000 0.228 144 C C -1.572 173.313 174.990 -0.176 0.000 1.227 144 C CA -0.590 58.196 59.018 -0.387 0.000 1.291 144 C CB 0.513 27.735 27.740 -0.864 0.000 1.820 144 C HN 0.780 nan 8.230 nan 0.000 0.547 145 P HA -0.048 nan 4.420 nan 0.000 0.237 145 P C 1.030 178.369 177.300 0.065 0.000 1.178 145 P CA 1.102 64.221 63.100 0.032 0.000 0.766 145 P CB 0.387 32.099 31.700 0.019 0.000 0.876 146 K N -1.019 119.387 120.400 0.010 0.000 2.305 146 K HA 0.057 4.377 4.320 0.000 0.000 0.199 146 K C 0.474 177.259 176.600 0.307 0.000 1.047 146 K CA 0.357 56.708 56.287 0.107 0.000 0.976 146 K CB -0.147 32.392 32.500 0.064 0.000 0.765 146 K HN 0.040 nan 8.250 nan 0.000 0.474 147 F N 2.281 122.278 119.950 0.078 0.000 2.600 147 F HA 0.049 4.576 4.527 -0.000 0.000 0.345 147 F C 0.512 176.476 175.800 0.272 0.000 1.271 147 F CA -1.394 56.674 58.000 0.113 0.000 1.138 147 F CB -0.972 38.021 39.000 -0.013 0.000 1.449 147 F HN -0.261 nan 8.300 nan 0.000 0.645 148 V N 1.249 121.336 119.914 0.288 0.000 2.834 148 V HA 0.628 4.748 4.120 0.000 0.000 0.313 148 V C -2.459 173.554 176.094 -0.135 0.000 1.060 148 V CA -3.030 59.341 62.300 0.118 0.000 0.989 148 V CB 1.199 33.075 31.823 0.088 0.000 1.041 148 V HN 0.240 nan 8.190 nan 0.000 0.459 149 P HA 0.279 nan 4.420 nan 0.000 0.257 149 P C -0.604 176.675 177.300 -0.035 0.000 1.189 149 P CA 0.649 63.544 63.100 -0.340 0.000 0.780 149 P CB -0.104 31.497 31.700 -0.165 0.000 0.772 150 I N 3.087 123.686 120.570 0.048 0.000 2.412 150 I HA 0.122 4.292 4.170 0.000 0.000 0.296 150 I C 1.782 178.042 176.117 0.239 0.000 0.987 150 I CA -0.826 60.522 61.300 0.080 0.000 1.180 150 I CB 1.962 39.980 38.000 0.029 0.000 1.340 150 I HN 0.155 nan 8.210 nan 0.000 0.455 151 V N 2.100 122.117 119.914 0.172 0.000 2.255 151 V HA -0.006 4.114 4.120 0.000 0.000 0.243 151 V C 0.792 177.098 176.094 0.353 0.000 1.038 151 V CA 1.140 63.605 62.300 0.276 0.000 1.008 151 V CB -0.532 31.269 31.823 -0.037 0.000 0.645 151 V HN 0.801 nan 8.190 nan 0.000 0.449 152 E N 1.247 121.533 120.200 0.143 0.000 3.588 152 E HA 0.279 4.629 4.350 0.000 0.000 0.213 152 E C 1.273 177.895 176.600 0.037 0.000 1.168 152 E CA 0.505 56.959 56.400 0.090 0.000 1.254 152 E CB 0.830 30.560 29.700 0.050 0.000 1.302 152 E HN 0.736 nan 8.360 nan 0.000 0.429 153 S N 1.247 116.963 115.700 0.027 0.000 2.420 153 S HA -0.277 4.193 4.470 0.000 0.000 0.237 153 S C 1.694 176.277 174.600 -0.028 0.000 1.023 153 S CA 1.428 59.619 58.200 -0.015 0.000 0.991 153 S CB -0.382 62.789 63.200 -0.048 0.000 0.792 153 S HN 0.504 nan 8.310 nan 0.000 0.488 154 N N 1.770 120.455 118.700 -0.025 0.000 2.309 154 N HA -0.147 4.593 4.740 0.000 0.000 0.182 154 N C 1.117 176.615 175.510 -0.019 0.000 1.018 154 N CA 1.101 54.134 53.050 -0.028 0.000 0.876 154 N CB -0.470 38.000 38.487 -0.028 0.000 0.972 154 N HN 0.383 nan 8.380 nan 0.000 0.434 155 E N 0.403 120.597 120.200 -0.011 0.000 2.418 155 E HA 0.002 4.352 4.350 0.000 0.000 0.197 155 E C 0.682 177.275 176.600 -0.012 0.000 1.026 155 E CA -0.019 56.376 56.400 -0.009 0.000 0.862 155 E CB -0.004 29.693 29.700 -0.004 0.000 0.799 155 E HN 0.537 nan 8.360 nan 0.000 0.518 156 M N 0.456 120.047 119.600 -0.015 0.000 2.249 156 M HA 0.106 4.586 4.480 0.000 0.000 0.351 156 M C -0.329 175.960 176.300 -0.018 0.000 1.180 156 M CA -0.244 55.047 55.300 -0.016 0.000 1.127 156 M CB 1.010 33.599 32.600 -0.019 0.000 1.546 156 M HN -0.136 nan 8.290 nan 0.000 0.461 157 C N 3.749 123.041 119.300 -0.014 0.000 2.517 157 C HA -0.034 4.426 4.460 0.000 0.000 0.403 157 C C 2.011 176.990 174.990 -0.018 0.000 1.467 157 C CA 0.575 59.584 59.018 -0.014 0.000 1.542 157 C CB -0.756 26.978 27.740 -0.010 0.000 2.482 157 C HN 1.116 nan 8.230 nan 0.000 0.610 158 S N 2.956 118.644 115.700 -0.020 0.000 2.387 158 S HA -0.186 4.284 4.470 0.000 0.000 0.230 158 S C 1.822 176.410 174.600 -0.019 0.000 1.035 158 S CA 1.793 59.979 58.200 -0.024 0.000 1.014 158 S CB -0.530 62.656 63.200 -0.024 0.000 0.836 158 S HN 0.989 nan 8.310 nan 0.000 0.466 159 S N 1.670 117.361 115.700 -0.015 0.000 2.447 159 S HA 0.131 4.601 4.470 0.000 0.000 0.233 159 S C 1.765 176.363 174.600 -0.005 0.000 1.006 159 S CA 0.795 58.988 58.200 -0.012 0.000 0.957 159 S CB -0.782 62.410 63.200 -0.012 0.000 0.773 159 S HN 0.620 nan 8.310 nan 0.000 0.507 160 I N 1.782 122.349 120.570 -0.005 0.000 2.333 160 I HA 0.009 4.179 4.170 0.000 0.000 0.246 160 I C 3.016 179.135 176.117 0.002 0.000 1.106 160 I CA 0.920 62.221 61.300 0.002 0.000 1.411 160 I CB -0.622 37.377 38.000 -0.001 0.000 1.082 160 I HN 0.386 nan 8.210 nan 0.000 0.420 161 A N 0.941 123.753 122.820 -0.014 0.000 1.933 161 A HA -0.244 4.076 4.320 0.000 0.000 0.218 161 A C 2.379 179.955 177.584 -0.014 0.000 1.175 161 A CA 1.758 53.776 52.037 -0.032 0.000 0.628 161 A CB -0.489 18.476 19.000 -0.058 0.000 0.814 161 A HN 0.328 nan 8.150 nan 0.000 0.444 162 K N -0.162 120.238 120.400 -0.001 0.000 2.057 162 K HA -0.234 4.086 4.320 0.000 0.000 0.207 162 K C 2.151 178.798 176.600 0.079 0.000 1.049 162 K CA 1.876 58.178 56.287 0.025 0.000 0.931 162 K CB -0.127 32.375 32.500 0.004 0.000 0.714 162 K HN 0.277 nan 8.250 nan 0.000 0.440 163 K N 1.392 121.832 120.400 0.067 0.000 2.026 163 K HA -0.087 4.233 4.320 0.000 0.000 0.208 163 K C 1.810 178.497 176.600 0.145 0.000 1.048 163 K CA 1.609 57.962 56.287 0.111 0.000 0.929 163 K CB -0.346 32.194 32.500 0.067 0.000 0.713 163 K HN 0.255 nan 8.250 nan 0.000 0.439 164 I N 0.005 120.633 120.570 0.097 0.000 2.226 164 I HA -0.243 3.927 4.170 0.000 0.000 0.245 164 I C 2.083 178.302 176.117 0.170 0.000 1.100 164 I CA 0.868 62.233 61.300 0.109 0.000 1.374 164 I CB -0.191 37.851 38.000 0.070 0.000 1.057 164 I HN -0.024 nan 8.210 nan 0.000 0.413 165 V N 0.438 120.430 119.914 0.130 0.000 2.223 165 V HA -0.340 3.780 4.120 0.000 0.000 0.244 165 V C 2.323 178.547 176.094 0.218 0.000 1.045 165 V CA 2.171 64.580 62.300 0.183 0.000 1.000 165 V CB -0.844 30.993 31.823 0.024 0.000 0.635 165 V HN 0.410 nan 8.190 nan 0.000 0.445 166 Y N 1.415 121.759 120.300 0.074 0.000 2.139 166 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 166 Y C 2.470 178.398 175.900 0.046 0.000 1.179 166 Y CA 2.219 60.349 58.100 0.050 0.000 1.161 166 Y CB -0.636 37.838 38.460 0.024 0.000 0.970 166 Y HN 0.429 nan 8.280 nan 0.000 0.511 167 D N -0.901 119.456 120.400 -0.071 0.000 2.271 167 D HA -0.164 4.476 4.640 0.000 0.000 0.207 167 D C 1.639 177.817 176.300 -0.202 0.000 0.983 167 D CA 1.649 55.562 54.000 -0.146 0.000 0.878 167 D CB 0.118 40.931 40.800 0.022 0.000 0.920 167 D HN 0.484 nan 8.370 nan 0.000 0.479 168 S N -0.752 114.855 115.700 -0.155 0.000 2.502 168 S HA 0.176 4.646 4.470 0.000 0.000 0.228 168 S C 1.737 176.189 174.600 -0.246 0.000 1.061 168 S CA -0.271 57.786 58.200 -0.239 0.000 0.935 168 S CB 0.487 63.419 63.200 -0.447 0.000 0.809 168 S HN 0.244 nan 8.310 nan 0.000 0.510 169 L N 1.532 122.646 121.223 -0.181 0.000 2.629 169 L HA 0.308 4.648 4.340 0.000 0.000 0.230 169 L C 2.153 178.903 176.870 -0.200 0.000 1.151 169 L CA 0.010 54.770 54.840 -0.132 0.000 0.924 169 L CB -0.456 41.605 42.059 0.003 0.000 1.137 169 L HN 0.252 nan 8.230 nan 0.000 0.457 170 A N 1.403 123.966 122.820 -0.429 0.000 1.883 170 A HA -0.099 4.221 4.320 0.000 0.000 0.217 170 A C 0.000 177.490 177.584 -0.156 0.000 1.186 170 A CA 1.469 53.219 52.037 -0.479 0.000 0.624 170 A CB -1.537 17.026 19.000 -0.728 0.000 0.822 170 A HN 0.277 nan 8.150 nan 0.000 0.444 171 P HA -0.130 nan 4.420 nan 0.000 0.216 171 P C 1.056 178.334 177.300 -0.037 0.000 1.150 171 P CA 0.837 63.897 63.100 -0.068 0.000 0.843 171 P CB -0.040 31.617 31.700 -0.072 0.000 0.787 172 L N -1.847 119.351 121.223 -0.041 0.000 2.313 172 L HA -0.015 4.325 4.340 0.000 0.000 0.214 172 L C 0.689 177.564 176.870 0.009 0.000 1.119 172 L CA 0.576 55.406 54.840 -0.016 0.000 0.809 172 L CB -1.209 40.839 42.059 -0.019 0.000 0.933 172 L HN -0.243 nan 8.230 nan 0.000 0.449 173 V N 1.297 121.227 119.914 0.027 0.000 2.555 173 V HA 0.333 4.453 4.120 0.000 0.000 0.299 173 V C 1.080 177.203 176.094 0.049 0.000 1.012 173 V CA 0.653 62.993 62.300 0.066 0.000 1.180 173 V CB -1.280 30.631 31.823 0.148 0.000 0.887 173 V HN 0.613 nan 8.190 nan 0.000 0.476 177 D N 1.580 121.983 120.400 0.006 0.000 2.369 177 D HA 0.232 4.872 4.640 0.000 0.000 0.211 177 D C -0.051 176.252 176.300 0.004 0.000 1.077 177 D CA 0.184 54.188 54.000 0.006 0.000 0.842 177 D CB 0.752 41.555 40.800 0.006 0.000 0.947 177 D HN 0.598 nan 8.370 nan 0.000 0.509 178 T N 0.303 114.858 114.554 0.002 0.000 3.105 178 T HA 0.404 4.754 4.350 0.000 0.000 0.321 178 T C -1.871 172.824 174.700 -0.009 0.000 1.135 178 T CA -0.726 61.373 62.100 -0.002 0.000 1.053 178 T CB 1.989 70.857 68.868 0.000 0.000 1.133 178 T HN 0.047 nan 8.240 nan 0.000 0.463 179 L N 4.114 125.329 121.223 -0.012 0.000 2.349 179 L HA 0.767 5.107 4.340 0.000 0.000 0.278 179 L C -1.022 175.823 176.870 -0.043 0.000 0.996 179 L CA -0.644 54.183 54.840 -0.022 0.000 0.825 179 L CB 1.518 43.574 42.059 -0.005 0.000 1.243 179 L HN 0.500 nan 8.230 nan 0.000 0.412 180 V N 6.332 126.190 119.914 -0.094 0.000 2.439 180 V HA 0.318 4.438 4.120 0.000 0.000 0.282 180 V C 0.301 176.292 176.094 -0.172 0.000 1.039 180 V CA -0.532 61.669 62.300 -0.165 0.000 0.913 180 V CB 1.501 33.137 31.823 -0.313 0.000 0.983 180 V HN 0.579 nan 8.190 nan 0.000 0.460 181 L N 5.032 126.191 121.223 -0.106 0.000 2.375 181 L HA 0.314 4.654 4.340 0.000 0.000 0.276 181 L C 1.585 178.358 176.870 -0.162 0.000 1.162 181 L CA -0.085 54.748 54.840 -0.012 0.000 0.991 181 L CB 0.173 42.264 42.059 0.054 0.000 1.315 181 L HN 0.836 nan 8.230 nan 0.000 0.431 182 G N 1.193 109.826 108.800 -0.279 0.000 3.186 182 G HA2 0.014 3.974 3.960 0.000 0.000 0.214 182 G HA3 0.014 3.974 3.960 0.000 0.000 0.214 182 G C 0.122 174.839 174.900 -0.304 0.000 1.222 182 G CA -0.004 44.903 45.100 -0.322 0.000 0.921 182 G HN 0.584 nan 8.290 nan 0.000 0.504 183 C N 0.143 119.078 119.300 -0.607 0.000 2.608 183 C HA 0.530 4.990 4.460 0.000 0.000 0.325 183 C C 1.982 176.627 174.990 -0.575 0.000 1.147 183 C CA 0.128 58.642 59.018 -0.840 0.000 1.359 183 C CB 0.909 27.503 27.740 -1.911 0.000 1.912 183 C HN 0.446 nan 8.230 nan 0.000 0.466 184 T N 0.797 115.155 114.554 -0.327 0.000 2.849 184 T HA -0.228 4.122 4.350 0.000 0.000 0.270 184 T C 1.104 175.740 174.700 -0.106 0.000 1.066 184 T CA 2.203 64.221 62.100 -0.136 0.000 1.130 184 T CB -0.533 68.342 68.868 0.011 0.000 0.864 184 T HN 0.999 nan 8.240 nan 0.000 0.481 185 H N -1.626 117.432 119.070 -0.021 0.000 2.539 185 H HA 0.346 4.902 4.556 0.000 0.000 0.269 185 H C 1.683 177.066 175.328 0.091 0.000 0.980 185 H CA -0.437 55.597 56.048 -0.023 0.000 1.152 185 H CB -0.899 28.917 29.762 0.089 0.000 1.407 185 H HN 0.459 nan 8.280 nan 0.000 0.564 186 Y N 1.234 121.459 120.300 -0.124 0.000 2.274 186 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 186 Y C -0.523 175.321 175.900 -0.093 0.000 1.145 186 Y CA -0.016 58.047 58.100 -0.061 0.000 1.203 186 Y CB -0.804 37.625 38.460 -0.051 0.000 0.984 186 Y HN 0.375 nan 8.280 nan 0.000 0.533 187 P HA -0.182 nan 4.420 nan 0.000 0.223 187 P C 1.031 178.274 177.300 -0.096 0.000 1.144 187 P CA 1.367 64.446 63.100 -0.036 0.000 0.783 187 P CB -0.131 31.529 31.700 -0.066 0.000 0.771 188 L N -2.011 119.133 121.223 -0.133 0.000 2.376 188 L HA -0.042 4.298 4.340 0.000 0.000 0.219 188 L C 1.594 178.382 176.870 -0.136 0.000 1.133 188 L CA 0.870 55.598 54.840 -0.187 0.000 0.816 188 L CB -0.500 41.397 42.059 -0.270 0.000 0.933 188 L HN 0.015 nan 8.230 nan 0.000 0.449 189 L N -0.949 120.197 121.223 -0.128 0.000 2.818 189 L HA 0.161 4.501 4.340 0.000 0.000 0.243 189 L C 2.118 178.908 176.870 -0.133 0.000 1.185 189 L CA -0.144 54.594 54.840 -0.170 0.000 0.988 189 L CB -0.042 41.830 42.059 -0.312 0.000 1.292 189 L HN 0.115 nan 8.230 nan 0.000 0.519 190 R N 1.703 122.149 120.500 -0.090 0.000 2.097 190 R HA -0.174 4.166 4.340 0.000 0.000 0.236 190 R C -0.523 175.744 176.300 -0.055 0.000 1.135 190 R CA 2.101 58.165 56.100 -0.061 0.000 0.934 190 R CB -0.967 29.303 30.300 -0.049 0.000 0.846 190 R HN 0.138 nan 8.270 nan 0.000 0.431 191 P HA -0.185 nan 4.420 nan 0.000 0.216 191 P C 0.929 178.204 177.300 -0.042 0.000 1.154 191 P CA 1.554 64.627 63.100 -0.044 0.000 0.865 191 P CB -0.036 31.637 31.700 -0.045 0.000 0.789 192 I N -1.604 118.931 120.570 -0.058 0.000 2.193 192 I HA -0.169 4.001 4.170 0.000 0.000 0.240 192 I C 2.387 178.484 176.117 -0.033 0.000 1.084 192 I CA 1.307 62.577 61.300 -0.050 0.000 1.365 192 I CB -1.076 36.877 38.000 -0.079 0.000 1.064 192 I HN -0.149 nan 8.210 nan 0.000 0.410 193 I N 0.140 120.679 120.570 -0.052 0.000 2.194 193 I HA -0.365 3.805 4.170 0.000 0.000 0.246 193 I C 2.634 178.750 176.117 -0.001 0.000 1.093 193 I CA 1.522 62.809 61.300 -0.022 0.000 1.355 193 I CB -0.359 37.619 38.000 -0.037 0.000 1.046 193 I HN 0.324 nan 8.210 nan 0.000 0.413 194 Q N 1.177 120.969 119.800 -0.012 0.000 2.084 194 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 194 Q C 1.809 177.809 176.000 -0.000 0.000 0.978 194 Q CA 2.059 57.859 55.803 -0.006 0.000 0.844 194 Q CB -0.391 28.339 28.738 -0.013 0.000 0.898 194 Q HN 0.502 nan 8.270 nan 0.000 0.426 195 N N -1.316 117.381 118.700 -0.004 0.000 2.062 195 N HA -0.155 4.585 4.740 0.000 0.000 0.191 195 N C 1.666 177.183 175.510 0.012 0.000 1.042 195 N CA 1.565 54.614 53.050 -0.002 0.000 0.845 195 N CB 0.000 38.481 38.487 -0.010 0.000 1.024 195 N HN 0.159 nan 8.380 nan 0.000 0.424 196 V N 1.523 121.456 119.914 0.032 0.000 2.380 196 V HA -0.234 3.886 4.120 0.000 0.000 0.251 196 V C 2.117 178.258 176.094 0.079 0.000 1.063 196 V CA 1.357 63.704 62.300 0.078 0.000 1.055 196 V CB -0.350 31.555 31.823 0.138 0.000 0.657 196 V HN 0.495 nan 8.190 nan 0.000 0.455 197 M N -0.635 118.997 119.600 0.053 0.000 2.618 197 M HA 0.280 4.760 4.480 0.000 0.000 0.240 197 M C 1.132 177.449 176.300 0.028 0.000 1.123 197 M CA 0.799 56.125 55.300 0.044 0.000 1.060 197 M CB -1.291 31.328 32.600 0.032 0.000 1.535 197 M HN 0.500 nan 8.290 nan 0.000 0.507 198 G N 1.834 110.646 108.800 0.020 0.000 2.814 198 G HA2 -0.154 3.806 3.960 0.000 0.000 0.677 198 G HA3 -0.154 3.806 3.960 0.000 0.000 0.677 198 G C -2.056 172.848 174.900 0.006 0.000 1.429 198 G CA -0.468 44.639 45.100 0.010 0.000 0.868 198 G HN 0.209 nan 8.290 nan 0.000 0.553 199 P HA 0.044 nan 4.420 nan 0.000 0.241 199 P C 1.272 178.573 177.300 0.002 0.000 1.191 199 P CA 1.469 64.570 63.100 0.001 0.000 0.771 199 P CB 0.096 31.795 31.700 -0.001 0.000 0.929 200 S N -1.501 114.201 115.700 0.004 0.000 2.577 200 S HA 0.179 4.649 4.470 0.000 0.000 0.219 200 S C 0.513 175.116 174.600 0.005 0.000 0.962 200 S CA -0.395 57.807 58.200 0.005 0.000 0.921 200 S CB -0.546 62.657 63.200 0.005 0.000 0.789 200 S HN -0.135 nan 8.310 nan 0.000 0.497 201 V N 2.767 122.685 119.914 0.006 0.000 2.328 201 V HA 0.435 4.555 4.120 0.000 0.000 0.278 201 V C -0.024 176.072 176.094 0.003 0.000 1.021 201 V CA -0.847 61.456 62.300 0.006 0.000 0.838 201 V CB 1.373 33.201 31.823 0.009 0.000 0.999 201 V HN 0.194 nan 8.190 nan 0.000 0.447 202 K N 4.417 124.819 120.400 0.002 0.000 2.297 202 K HA 0.375 4.695 4.320 0.000 0.000 0.286 202 K C -0.922 175.678 176.600 -0.001 0.000 1.053 202 K CA -0.479 55.809 56.287 0.001 0.000 0.940 202 K CB 1.033 33.534 32.500 0.002 0.000 1.019 202 K HN 0.408 nan 8.250 nan 0.000 0.475 203 L N 5.490 126.711 121.223 -0.002 0.000 2.312 203 L HA 0.341 4.681 4.340 0.000 0.000 0.281 203 L C 0.169 177.036 176.870 -0.006 0.000 1.070 203 L CA -0.231 54.606 54.840 -0.004 0.000 0.805 203 L CB 0.776 42.833 42.059 -0.003 0.000 1.174 203 L HN 0.394 nan 8.230 nan 0.000 0.434 204 I N 2.703 123.266 120.570 -0.012 0.000 2.339 204 I HA 0.194 4.364 4.170 0.000 0.000 0.290 204 I C -0.161 175.949 176.117 -0.013 0.000 0.994 204 I CA -0.473 60.821 61.300 -0.010 0.000 1.191 204 I CB 1.377 39.369 38.000 -0.013 0.000 1.343 204 I HN 0.506 nan 8.210 nan 0.000 0.458 205 D N 4.574 124.972 120.400 -0.003 0.000 2.485 205 D HA 0.213 4.853 4.640 0.000 0.000 0.221 205 D C 1.013 177.318 176.300 0.008 0.000 1.112 205 D CA -0.030 53.968 54.000 -0.003 0.000 0.911 205 D CB 1.054 41.851 40.800 -0.006 0.000 1.019 205 D HN 0.371 nan 8.370 nan 0.000 0.516 206 S N 2.014 117.723 115.700 0.016 0.000 2.372 206 S HA -0.180 4.290 4.470 0.000 0.000 0.227 206 S C 1.987 176.604 174.600 0.029 0.000 1.044 206 S CA 1.497 59.724 58.200 0.045 0.000 1.050 206 S CB -0.236 63.028 63.200 0.106 0.000 0.901 206 S HN 0.703 nan 8.310 nan 0.000 0.447 207 G N 0.979 109.793 108.800 0.024 0.000 2.442 207 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 207 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 207 G C 1.510 176.435 174.900 0.041 0.000 1.141 207 G CA 0.980 46.103 45.100 0.038 0.000 0.763 207 G HN 0.611 nan 8.290 nan 0.000 0.554 208 A N 0.459 123.294 122.820 0.025 0.000 1.929 208 A HA 0.073 4.393 4.320 0.000 0.000 0.216 208 A C 2.231 179.834 177.584 0.030 0.000 1.176 208 A CA 1.677 53.730 52.037 0.026 0.000 0.628 208 A CB -0.183 18.824 19.000 0.013 0.000 0.816 208 A HN 0.264 nan 8.150 nan 0.000 0.444 209 E N -0.588 119.627 120.200 0.025 0.000 2.150 209 E HA -0.147 4.203 4.350 0.000 0.000 0.193 209 E C 2.087 178.699 176.600 0.020 0.000 0.985 209 E CA 1.046 57.460 56.400 0.022 0.000 0.814 209 E CB -0.922 28.790 29.700 0.019 0.000 0.752 209 E HN 0.644 nan 8.360 nan 0.000 0.466 210 C N 0.554 119.865 119.300 0.018 0.000 2.453 210 C HA -0.078 4.382 4.460 0.000 0.000 0.277 210 C C 2.757 177.770 174.990 0.038 0.000 1.262 210 C CA 0.684 59.708 59.018 0.010 0.000 1.718 210 C CB -0.881 26.863 27.740 0.008 0.000 2.031 210 C HN 0.181 nan 8.230 nan 0.000 0.480 211 V N 0.936 120.890 119.914 0.066 0.000 2.469 211 V HA -0.205 3.915 4.120 0.000 0.000 0.251 211 V C 2.781 178.917 176.094 0.070 0.000 1.064 211 V CA 2.319 64.670 62.300 0.085 0.000 1.066 211 V CB -0.929 30.949 31.823 0.092 0.000 0.667 211 V HN 0.546 nan 8.190 nan 0.000 0.461 212 R N -0.308 120.225 120.500 0.056 0.000 2.092 212 R HA -0.163 4.177 4.340 0.000 0.000 0.231 212 R C 2.029 178.362 176.300 0.055 0.000 1.119 212 R CA 1.761 57.894 56.100 0.055 0.000 0.970 212 R CB -0.203 30.122 30.300 0.043 0.000 0.864 212 R HN 0.504 nan 8.270 nan 0.000 0.440 213 D N 0.304 120.730 120.400 0.043 0.000 2.117 213 D HA -0.117 4.524 4.640 0.000 0.000 0.198 213 D C 1.795 178.131 176.300 0.061 0.000 0.982 213 D CA 1.002 55.027 54.000 0.042 0.000 0.828 213 D CB -0.091 40.720 40.800 0.020 0.000 0.967 213 D HN 0.201 nan 8.370 nan 0.000 0.464 214 I N 0.283 120.887 120.570 0.056 0.000 2.145 214 I HA -0.348 3.822 4.170 0.000 0.000 0.244 214 I C 2.437 178.610 176.117 0.093 0.000 1.075 214 I CA 1.007 62.345 61.300 0.063 0.000 1.332 214 I CB -0.276 37.755 38.000 0.052 0.000 1.033 214 I HN -0.032 nan 8.210 nan 0.000 0.410 215 S N 0.176 115.935 115.700 0.098 0.000 2.353 215 S HA -0.171 4.299 4.470 0.000 0.000 0.222 215 S C 2.060 176.738 174.600 0.131 0.000 1.035 215 S CA 1.633 59.906 58.200 0.123 0.000 1.025 215 S CB -0.225 63.048 63.200 0.121 0.000 0.902 215 S HN 0.244 nan 8.310 nan 0.000 0.440 216 V N 1.857 121.837 119.914 0.111 0.000 2.332 216 V HA -0.175 3.945 4.120 0.000 0.000 0.248 216 V C 2.191 178.380 176.094 0.157 0.000 1.055 216 V CA 1.765 64.132 62.300 0.112 0.000 1.038 216 V CB -0.669 31.196 31.823 0.071 0.000 0.651 216 V HN 0.439 nan 8.190 nan 0.000 0.450 217 L N -1.000 120.330 121.223 0.179 0.000 2.217 217 L HA -0.083 4.257 4.340 0.000 0.000 0.211 217 L C 2.278 179.364 176.870 0.361 0.000 1.107 217 L CA 1.020 56.042 54.840 0.303 0.000 0.783 217 L CB -0.428 41.816 42.059 0.308 0.000 0.919 217 L HN 0.284 nan 8.230 nan 0.000 0.442 218 L N -0.463 120.901 121.223 0.234 0.000 2.141 218 L HA -0.147 4.193 4.340 0.000 0.000 0.209 218 L C 2.275 179.261 176.870 0.194 0.000 1.094 218 L CA 0.777 55.740 54.840 0.204 0.000 0.763 218 L CB -0.508 41.636 42.059 0.141 0.000 0.908 218 L HN 0.355 nan 8.230 nan 0.000 0.437 219 N N -0.535 118.271 118.700 0.177 0.000 2.135 219 N HA -0.212 4.528 4.740 0.000 0.000 0.186 219 N C 1.792 177.348 175.510 0.077 0.000 1.027 219 N CA 1.168 54.296 53.050 0.131 0.000 0.849 219 N CB -0.385 38.177 38.487 0.124 0.000 1.002 219 N HN 0.242 nan 8.380 nan 0.000 0.425 220 Y N 0.560 120.847 120.300 -0.021 0.000 2.165 220 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 220 Y C 1.520 177.238 175.900 -0.304 0.000 1.155 220 Y CA 1.591 59.576 58.100 -0.192 0.000 1.164 220 Y CB -0.482 37.788 38.460 -0.317 0.000 0.978 220 Y HN -0.040 nan 8.280 nan 0.000 0.513 221 F N 0.194 120.163 119.950 0.032 0.000 2.797 221 F HA 0.108 4.635 4.527 0.000 0.000 0.302 221 F C 0.627 176.400 175.800 -0.046 0.000 1.130 221 F CA 0.765 58.748 58.000 -0.029 0.000 1.387 221 F CB -0.227 38.815 39.000 0.070 0.000 1.107 221 F HN -0.069 nan 8.300 nan 0.000 0.577 222 D N 1.341 121.782 120.400 0.067 0.000 2.737 222 D HA -0.222 4.418 4.640 0.000 0.000 0.238 222 D C 0.101 176.457 176.300 0.093 0.000 1.157 222 D CA 0.746 54.778 54.000 0.054 0.000 0.694 222 D CB -1.056 39.742 40.800 -0.003 0.000 1.021 222 D HN 0.559 nan 8.370 nan 0.000 0.420 223 I N -2.573 118.070 120.570 0.121 0.000 3.426 223 I HA 0.317 4.487 4.170 0.000 0.000 0.329 223 I C 0.121 176.286 176.117 0.080 0.000 1.553 223 I CA -0.977 60.380 61.300 0.095 0.000 1.019 223 I CB -0.040 38.016 38.000 0.094 0.000 1.376 223 I HN -0.153 nan 8.210 nan 0.000 0.525 224 N N 1.916 120.672 118.700 0.092 0.000 2.479 224 N HA 0.415 5.155 4.740 0.000 0.000 0.257 224 N C 0.803 176.334 175.510 0.035 0.000 1.232 224 N CA 0.645 53.742 53.050 0.078 0.000 0.920 224 N CB 0.842 39.418 38.487 0.149 0.000 1.105 224 N HN 0.500 nan 8.380 nan 0.000 0.444 225 G N 0.089 108.889 108.800 -0.001 0.000 2.525 225 G HA2 0.025 3.985 3.960 0.000 0.000 0.287 225 G HA3 0.025 3.985 3.960 0.000 0.000 0.287 225 G C -0.215 174.671 174.900 -0.022 0.000 1.350 225 G CA -0.406 44.700 45.100 0.011 0.000 1.039 225 G HN 0.576 nan 8.290 nan 0.000 0.513 226 N N -0.446 118.257 118.700 0.006 0.000 2.405 226 N HA 0.064 4.804 4.740 0.000 0.000 0.260 226 N C 0.446 175.900 175.510 -0.093 0.000 1.152 226 N CA -0.170 52.874 53.050 -0.009 0.000 0.948 226 N CB 0.440 38.952 38.487 0.041 0.000 1.111 226 N HN 0.442 nan 8.380 nan 0.000 0.485 227 Y N 1.737 121.881 120.300 -0.260 0.000 2.352 227 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 227 Y C 1.078 176.806 175.900 -0.287 0.000 1.136 227 Y CA 0.942 58.752 58.100 -0.483 0.000 1.227 227 Y CB 0.137 38.221 38.460 -0.627 0.000 0.991 227 Y HN 0.621 nan 8.280 nan 0.000 0.545 228 H N 0.848 119.984 119.070 0.110 0.000 2.727 228 H HA 0.227 4.783 4.556 0.000 0.000 0.312 228 H C -0.456 174.911 175.328 0.064 0.000 1.204 228 H CA 0.113 56.207 56.048 0.077 0.000 1.122 228 H CB -0.583 29.216 29.762 0.061 0.000 1.453 228 H HN 0.418 nan 8.280 nan 0.000 0.514 229 Q N -1.045 118.850 119.800 0.158 0.000 2.647 229 Q HA 0.293 4.633 4.340 0.000 0.000 0.283 229 Q C -1.227 174.842 176.000 0.115 0.000 0.943 229 Q CA -0.866 55.008 55.803 0.117 0.000 0.813 229 Q CB 1.701 30.495 28.738 0.093 0.000 1.477 229 Q HN 0.032 nan 8.270 nan 0.000 0.393 230 K N 1.073 121.525 120.400 0.086 0.000 2.263 230 K HA 0.761 5.082 4.320 0.000 0.000 0.272 230 K C -0.674 175.946 176.600 0.034 0.000 1.033 230 K CA -0.420 55.915 56.287 0.081 0.000 0.884 230 K CB 0.932 33.473 32.500 0.069 0.000 1.107 230 K HN 0.828 nan 8.250 nan 0.000 0.460 231 A N 3.276 126.115 122.820 0.032 0.000 2.546 231 A HA 0.136 4.456 4.320 0.000 0.000 0.243 231 A C 0.685 178.122 177.584 -0.246 0.000 1.063 231 A CA -0.007 51.989 52.037 -0.069 0.000 0.757 231 A CB 0.003 19.017 19.000 0.022 0.000 0.991 231 A HN 0.764 nan 8.150 nan 0.000 0.503 232 V N -0.545 119.199 119.914 -0.283 0.000 3.337 232 V HA 0.356 4.476 4.120 0.000 0.000 0.307 232 V C 0.234 176.164 176.094 -0.272 0.000 1.505 232 V CA 0.219 62.355 62.300 -0.274 0.000 1.072 232 V CB -0.505 31.258 31.823 -0.100 0.000 0.929 232 V HN 0.747 nan 8.190 nan 0.000 0.455 233 E N 0.971 120.988 120.200 -0.305 0.000 2.947 233 E HA 0.332 4.682 4.350 0.000 0.000 0.229 233 E C -0.549 176.001 176.600 -0.082 0.000 1.158 233 E CA -0.313 56.005 56.400 -0.138 0.000 1.441 233 E CB 0.092 29.757 29.700 -0.059 0.000 1.414 233 E HN 0.754 nan 8.360 nan 0.000 0.432 234 H N 0.595 119.679 119.070 0.024 0.000 2.615 234 H HA 0.314 4.870 4.556 0.000 0.000 0.363 234 H C 0.174 175.436 175.328 -0.109 0.000 1.148 234 H CA -0.474 55.536 56.048 -0.063 0.000 1.401 234 H CB 0.824 30.565 29.762 -0.036 0.000 1.461 234 H HN -0.111 nan 8.280 nan 0.000 0.588 235 R N 2.410 122.825 120.500 -0.142 0.000 2.476 235 R HA 0.262 4.602 4.340 0.000 0.000 0.305 235 R C -1.577 174.453 176.300 -0.451 0.000 0.965 235 R CA -0.720 55.259 56.100 -0.201 0.000 0.867 235 R CB 1.008 31.320 30.300 0.020 0.000 1.176 235 R HN 0.450 nan 8.270 nan 0.000 0.447 236 F N 3.230 123.048 119.950 -0.219 0.000 2.444 236 F HA 0.538 5.065 4.527 0.000 0.000 0.342 236 F C -0.063 175.517 175.800 -0.367 0.000 1.121 236 F CA -0.639 57.353 58.000 -0.013 0.000 0.997 236 F CB 1.083 40.210 39.000 0.210 0.000 1.130 236 F HN 0.298 nan 8.300 nan 0.000 0.454 237 F N 0.365 120.402 119.950 0.144 0.000 2.593 237 F HA 0.752 5.279 4.527 0.000 0.000 0.320 237 F C 0.148 175.664 175.800 -0.473 0.000 1.060 237 F CA -0.922 56.981 58.000 -0.162 0.000 0.940 237 F CB 2.431 41.295 39.000 -0.226 0.000 1.268 237 F HN 0.313 nan 8.300 nan 0.000 0.475 238 T N -1.187 113.143 114.554 -0.374 0.000 2.889 238 T HA 0.334 4.684 4.350 0.000 0.000 0.315 238 T C 0.268 174.630 174.700 -0.563 0.000 1.291 238 T CA -0.136 61.642 62.100 -0.537 0.000 1.028 238 T CB 1.365 69.796 68.868 -0.729 0.000 1.235 238 T HN 0.803 nan 8.240 nan 0.000 0.491 239 T N 0.567 114.826 114.554 -0.492 0.000 3.107 239 T HA 0.633 4.983 4.350 0.000 0.000 0.249 239 T C 0.821 175.303 174.700 -0.364 0.000 1.096 239 T CA 0.405 62.179 62.100 -0.543 0.000 1.012 239 T CB 0.118 68.779 68.868 -0.345 0.000 0.977 239 T HN 0.745 nan 8.240 nan 0.000 0.527 240 A N 1.720 124.421 122.820 -0.198 0.000 3.120 240 A HA 0.613 4.933 4.320 0.000 0.000 0.213 240 A C -0.491 177.201 177.584 0.179 0.000 1.202 240 A CA -1.004 51.069 52.037 0.059 0.000 0.876 240 A CB 0.184 19.198 19.000 0.025 0.000 1.456 240 A HN 0.278 nan 8.150 nan 0.000 0.530 241 N N 1.960 120.734 118.700 0.124 0.000 2.292 241 N HA -0.014 4.726 4.740 0.000 0.000 0.284 241 N C -1.811 173.776 175.510 0.128 0.000 1.387 241 N CA -0.141 52.973 53.050 0.107 0.000 0.961 241 N CB 0.230 38.758 38.487 0.069 0.000 1.356 241 N HN 0.327 nan 8.380 nan 0.000 0.491 242 P HA -0.136 nan 4.420 nan 0.000 0.218 242 P C 0.567 177.939 177.300 0.121 0.000 1.149 242 P CA 1.270 64.445 63.100 0.126 0.000 0.817 242 P CB 0.521 32.294 31.700 0.120 0.000 0.785 243 E N 1.342 121.584 120.200 0.070 0.000 2.031 243 E HA -0.157 4.193 4.350 0.000 0.000 0.193 243 E C 2.315 178.925 176.600 0.017 0.000 0.994 243 E CA 1.267 57.686 56.400 0.032 0.000 0.800 243 E CB -1.697 28.008 29.700 0.009 0.000 0.752 243 E HN 0.410 nan 8.360 nan 0.000 0.447 244 I N -1.550 119.034 120.570 0.024 0.000 2.361 244 I HA -0.168 4.002 4.170 0.000 0.000 0.251 244 I C 2.214 178.301 176.117 -0.050 0.000 1.133 244 I CA 1.187 62.474 61.300 -0.021 0.000 1.413 244 I CB -0.292 37.704 38.000 -0.008 0.000 1.073 244 I HN -0.035 nan 8.210 nan 0.000 0.424 245 F N 2.825 122.710 119.950 -0.109 0.000 2.075 245 F HA -0.273 4.254 4.527 0.000 0.000 0.297 245 F C 2.898 178.576 175.800 -0.203 0.000 1.113 245 F CA 2.546 60.461 58.000 -0.140 0.000 1.218 245 F CB -0.505 38.459 39.000 -0.060 0.000 0.984 245 F HN 0.271 nan 8.300 nan 0.000 0.472 246 Q N -0.303 119.501 119.800 0.006 0.000 2.061 246 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 246 Q C 1.897 177.738 176.000 -0.265 0.000 0.984 246 Q CA 1.770 57.497 55.803 -0.128 0.000 0.846 246 Q CB -0.931 27.784 28.738 -0.038 0.000 0.902 246 Q HN 0.401 nan 8.270 nan 0.000 0.421 247 E N 1.014 121.082 120.200 -0.220 0.000 2.085 247 E HA -0.160 4.190 4.350 0.000 0.000 0.194 247 E C 2.139 178.507 176.600 -0.386 0.000 0.994 247 E CA 1.374 57.629 56.400 -0.241 0.000 0.801 247 E CB -0.180 29.412 29.700 -0.179 0.000 0.743 247 E HN 0.546 nan 8.360 nan 0.000 0.453 248 I N 0.744 120.988 120.570 -0.543 0.000 2.202 248 I HA -0.237 3.933 4.170 0.000 0.000 0.242 248 I C 2.573 178.086 176.117 -1.007 0.000 1.091 248 I CA 1.075 61.841 61.300 -0.890 0.000 1.368 248 I CB -0.430 36.948 38.000 -1.036 0.000 1.058 248 I HN -0.007 nan 8.210 nan 0.000 0.410 249 A N 0.247 122.531 122.820 -0.894 0.000 1.902 249 A HA -0.174 4.146 4.320 0.000 0.000 0.217 249 A C 2.481 179.776 177.584 -0.482 0.000 1.181 249 A CA 2.050 53.632 52.037 -0.758 0.000 0.623 249 A CB -0.709 17.726 19.000 -0.942 0.000 0.818 249 A HN 0.377 nan 8.150 nan 0.000 0.443 250 S N -0.237 115.225 115.700 -0.397 0.000 2.399 250 S HA -0.094 4.376 4.470 0.000 0.000 0.231 250 S C 1.742 176.241 174.600 -0.169 0.000 1.022 250 S CA 1.472 59.523 58.200 -0.248 0.000 0.983 250 S CB -0.427 62.656 63.200 -0.195 0.000 0.803 250 S HN 0.566 nan 8.310 nan 0.000 0.480 251 I N -0.583 119.872 120.570 -0.191 0.000 2.333 251 I HA -0.097 4.073 4.170 0.000 0.000 0.246 251 I C 2.008 178.195 176.117 0.117 0.000 1.106 251 I CA 0.799 62.063 61.300 -0.060 0.000 1.411 251 I CB -0.278 37.669 38.000 -0.088 0.000 1.082 251 I HN 0.353 nan 8.210 nan 0.000 0.420 252 W N 0.687 121.876 121.300 -0.184 0.000 2.436 252 W HA -0.049 4.611 4.660 0.000 0.000 0.284 252 W C 1.959 178.382 176.519 -0.160 0.000 1.225 252 W CA 0.425 57.669 57.345 -0.168 0.000 1.271 252 W CB -0.857 28.481 29.460 -0.202 0.000 1.114 252 W HN 0.104 nan 8.180 nan 0.000 0.559 253 L N 0.451 121.692 121.223 0.031 0.000 2.592 253 L HA 0.096 4.436 4.340 0.000 0.000 0.227 253 L C 0.865 177.723 176.870 -0.021 0.000 1.127 253 L CA 0.328 55.150 54.840 -0.031 0.000 0.884 253 L CB -0.980 41.011 42.059 -0.114 0.000 1.065 253 L HN -0.087 nan 8.230 nan 0.000 0.457 254 K N 1.089 121.481 120.400 -0.013 0.000 3.278 254 K HA -0.246 4.074 4.320 0.000 0.000 0.270 254 K C -0.145 176.443 176.600 -0.020 0.000 0.955 254 K CA 0.696 56.976 56.287 -0.012 0.000 0.723 254 K CB -1.721 30.778 32.500 -0.001 0.000 1.382 254 K HN 0.652 nan 8.250 nan 0.000 0.461 255 Q N -1.581 118.193 119.800 -0.043 0.000 2.616 255 Q HA 0.286 4.626 4.340 0.000 0.000 0.254 255 Q C -1.614 174.344 176.000 -0.071 0.000 0.975 255 Q CA -1.307 54.473 55.803 -0.038 0.000 0.976 255 Q CB 0.930 29.661 28.738 -0.011 0.000 1.594 255 Q HN -0.027 nan 8.270 nan 0.000 0.425 256 K N 2.808 123.173 120.400 -0.058 0.000 2.307 256 K HA 0.231 4.551 4.320 0.000 0.000 0.285 256 K C -0.222 176.335 176.600 -0.073 0.000 1.073 256 K CA 0.101 56.345 56.287 -0.073 0.000 0.996 256 K CB -0.367 32.104 32.500 -0.049 0.000 0.994 256 K HN 0.510 nan 8.250 nan 0.000 0.452 257 I N -0.344 120.146 120.570 -0.133 0.000 2.566 257 I HA 0.463 4.633 4.170 0.000 0.000 0.303 257 I C -0.210 175.855 176.117 -0.088 0.000 0.983 257 I CA -0.685 60.537 61.300 -0.131 0.000 1.235 257 I CB 1.608 39.374 38.000 -0.390 0.000 1.386 257 I HN 0.258 nan 8.210 nan 0.000 0.494 258 N N 3.454 122.157 118.700 0.005 0.000 2.408 258 N HA 0.646 5.386 4.740 0.000 0.000 0.280 258 N C -1.002 174.546 175.510 0.062 0.000 1.002 258 N CA -0.490 52.572 53.050 0.021 0.000 0.907 258 N CB 1.432 39.932 38.487 0.022 0.000 1.161 258 N HN 0.574 nan 8.380 nan 0.000 0.488 259 V N 1.563 121.515 119.914 0.063 0.000 3.096 259 V HA 0.524 4.644 4.120 0.000 0.000 0.319 259 V C 0.034 176.120 176.094 -0.013 0.000 1.082 259 V CA -0.781 61.563 62.300 0.073 0.000 1.022 259 V CB 1.667 33.614 31.823 0.208 0.000 1.103 259 V HN 0.661 nan 8.190 nan 0.000 0.455 260 E N 0.783 120.932 120.200 -0.085 0.000 2.260 260 E HA 0.247 4.597 4.350 0.000 0.000 0.266 260 E C -1.290 175.359 176.600 0.081 0.000 0.887 260 E CA -0.669 55.738 56.400 0.012 0.000 0.777 260 E CB 1.263 30.976 29.700 0.022 0.000 1.205 260 E HN 0.882 nan 8.360 nan 0.000 0.414 261 H N 4.088 123.167 119.070 0.015 0.000 2.683 261 H HA 0.324 4.880 4.556 0.000 0.000 0.339 261 H C -0.744 174.589 175.328 0.010 0.000 1.081 261 H CA 0.134 56.171 56.048 -0.018 0.000 1.432 261 H CB 0.884 30.629 29.762 -0.028 0.000 1.462 261 H HN 0.336 nan 8.280 nan 0.000 0.557 262 V N 2.469 122.122 119.914 -0.434 0.000 2.914 262 V HA 0.408 4.528 4.120 0.000 0.000 0.314 262 V C -0.058 175.851 176.094 -0.309 0.000 1.084 262 V CA -0.921 61.245 62.300 -0.224 0.000 0.963 262 V CB 1.731 33.348 31.823 -0.343 0.000 1.025 262 V HN 0.789 nan 8.190 nan 0.000 0.432 263 T N 4.745 119.252 114.554 -0.079 0.000 2.821 263 T HA 0.576 4.926 4.350 0.000 0.000 0.307 263 T C -0.004 174.642 174.700 -0.090 0.000 1.034 263 T CA -0.375 61.699 62.100 -0.043 0.000 0.953 263 T CB -0.288 68.615 68.868 0.058 0.000 0.968 263 T HN 0.693 nan 8.240 nan 0.000 0.462 264 L N 0.000 121.134 121.223 -0.148 0.000 2.949 264 L HA 0.000 4.340 4.340 0.000 0.000 0.249 264 L CA 0.000 54.765 54.840 -0.125 0.000 0.813 264 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502