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 3ea1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYSYAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 S N 0.846 116.557 115.700 0.018 0.000 2.216 2 S HA 0.663 5.135 4.470 0.002 0.000 0.156 2 S C -0.317 174.302 174.600 0.031 0.000 1.665 2 S CA -0.023 58.194 58.200 0.028 0.000 1.262 2 S CB 0.678 63.895 63.200 0.028 0.000 1.207 2 S HN 1.581 nan 8.310 nan 0.000 0.427 3 S N 1.174 116.893 115.700 0.033 0.000 2.578 3 S HA 0.539 5.010 4.470 0.002 0.000 0.301 3 S C 1.202 175.829 174.600 0.044 0.000 1.091 3 S CA -0.680 57.538 58.200 0.031 0.000 1.032 3 S CB 1.309 64.522 63.200 0.021 0.000 1.064 3 S HN 0.418 nan 8.310 nan 0.000 0.508 4 V N 4.578 124.517 119.914 0.041 0.000 2.490 4 V HA -0.161 3.960 4.120 0.002 0.000 0.250 4 V C 1.997 178.121 176.094 0.049 0.000 1.061 4 V CA 2.169 64.498 62.300 0.049 0.000 1.064 4 V CB -1.119 30.727 31.823 0.038 0.000 0.670 4 V HN 0.844 nan 8.190 nan 0.000 0.461 5 N N -0.016 118.704 118.700 0.033 0.000 2.443 5 N HA -0.168 4.573 4.740 0.002 0.000 0.184 5 N C 1.644 177.173 175.510 0.032 0.000 1.037 5 N CA 0.878 53.941 53.050 0.022 0.000 0.896 5 N CB -0.097 38.394 38.487 0.005 0.000 0.959 5 N HN 0.631 nan 8.380 nan 0.000 0.442 6 E N 0.727 120.958 120.200 0.051 0.000 2.338 6 E HA -0.098 4.254 4.350 0.002 0.000 0.197 6 E C 1.511 178.190 176.600 0.132 0.000 1.007 6 E CA 0.488 56.930 56.400 0.070 0.000 0.849 6 E CB 0.016 29.757 29.700 0.069 0.000 0.774 6 E HN 0.461 nan 8.360 nan 0.000 0.506 7 L N 1.042 122.354 121.223 0.149 0.000 2.465 7 L HA -0.083 4.258 4.340 0.002 0.000 0.224 7 L C 1.874 178.866 176.870 0.204 0.000 1.145 7 L CA 0.452 55.428 54.840 0.225 0.000 0.834 7 L CB -0.044 42.116 42.059 0.169 0.000 0.944 7 L HN 0.009 nan 8.230 nan 0.000 0.451 8 E N -0.249 120.009 120.200 0.097 0.000 2.481 8 E HA -0.036 4.316 4.350 0.002 0.000 0.195 8 E C 0.519 177.017 176.600 -0.170 0.000 1.047 8 E CA 0.166 56.559 56.400 -0.011 0.000 0.867 8 E CB -0.201 29.459 29.700 -0.067 0.000 0.858 8 E HN 0.256 nan 8.360 nan 0.000 0.513 9 N N 0.897 119.594 118.700 -0.006 0.000 2.521 9 N HA -0.040 4.701 4.740 0.002 0.000 0.236 9 N C 0.329 175.976 175.510 0.228 0.000 1.067 9 N CA -0.242 52.794 53.050 -0.022 0.000 0.939 9 N CB 0.127 38.631 38.487 0.029 0.000 1.201 9 N HN -0.011 nan 8.380 nan 0.000 0.511 10 W N 2.051 123.432 121.300 0.136 0.000 2.468 10 W HA -0.006 4.655 4.660 0.002 0.000 0.262 10 W C 1.438 178.156 176.519 0.332 0.000 1.241 10 W CA 0.107 57.586 57.345 0.224 0.000 1.232 10 W CB -1.076 28.417 29.460 0.056 0.000 1.124 10 W HN 0.487 nan 8.180 nan 0.000 0.597 11 S N -0.575 115.372 115.700 0.413 0.000 2.503 11 S HA 0.030 4.501 4.470 0.002 0.000 0.217 11 S C 1.040 175.780 174.600 0.234 0.000 0.999 11 S CA 0.516 58.946 58.200 0.384 0.000 0.914 11 S CB 0.074 63.403 63.200 0.215 0.000 0.782 11 S HN 0.240 nan 8.310 nan 0.000 0.520 12 K N 0.782 121.297 120.400 0.192 0.000 2.895 12 K HA 0.123 4.444 4.320 0.002 0.000 0.200 12 K C 0.690 177.346 176.600 0.094 0.000 1.133 12 K CA -0.245 56.071 56.287 0.049 0.000 1.060 12 K CB 0.233 32.734 32.500 0.001 0.000 0.735 12 K HN 0.435 nan 8.250 nan 0.000 0.451 13 W N 0.329 121.711 121.300 0.136 0.000 2.525 13 W HA -0.062 4.599 4.660 0.002 0.000 0.259 13 W C 0.813 177.391 176.519 0.097 0.000 1.253 13 W CA 0.379 57.799 57.345 0.125 0.000 1.262 13 W CB -0.633 28.932 29.460 0.175 0.000 1.122 13 W HN 0.044 nan 8.180 nan 0.000 0.607 14 M N 0.967 120.292 119.600 -0.459 0.000 2.558 14 M HA -0.079 4.402 4.480 0.002 0.000 0.255 14 M C 2.436 178.653 176.300 -0.139 0.000 1.113 14 M CA 1.058 56.102 55.300 -0.425 0.000 1.097 14 M CB -0.430 31.775 32.600 -0.658 0.000 1.426 14 M HN 0.061 nan 8.290 nan 0.000 0.488 15 Q N 1.828 121.577 119.800 -0.084 0.000 2.077 15 Q HA -0.156 4.185 4.340 0.002 0.000 0.206 15 Q C -0.783 175.220 176.000 0.004 0.000 0.989 15 Q CA 1.751 57.531 55.803 -0.038 0.000 0.853 15 Q CB -0.674 28.049 28.738 -0.024 0.000 0.907 15 Q HN 0.307 nan 8.270 nan 0.000 0.418 16 P HA -0.018 nan 4.420 nan 0.000 0.237 16 P C -0.096 177.243 177.300 0.064 0.000 1.178 16 P CA 0.643 63.777 63.100 0.057 0.000 0.766 16 P CB -0.036 31.713 31.700 0.082 0.000 0.876 17 I N 1.993 122.603 120.570 0.067 0.000 2.416 17 I HA 0.176 4.347 4.170 0.002 0.000 0.288 17 I C -2.048 174.099 176.117 0.050 0.000 1.051 17 I CA -2.559 58.787 61.300 0.077 0.000 1.375 17 I CB 0.279 38.339 38.000 0.099 0.000 1.407 17 I HN -0.237 nan 8.210 nan 0.000 0.516 18 P HA -0.029 nan 4.420 nan 0.000 0.265 18 P C -0.008 177.318 177.300 0.043 0.000 1.187 18 P CA 0.053 63.179 63.100 0.044 0.000 0.766 18 P CB 0.540 32.269 31.700 0.049 0.000 0.820 19 D N 1.536 121.955 120.400 0.032 0.000 2.178 19 D HA -0.156 4.485 4.640 0.002 0.000 0.201 19 D C 1.485 177.812 176.300 0.044 0.000 0.980 19 D CA 1.188 55.207 54.000 0.031 0.000 0.842 19 D CB -0.474 40.339 40.800 0.021 0.000 0.948 19 D HN 0.499 nan 8.370 nan 0.000 0.472 20 N N 0.929 119.656 118.700 0.046 0.000 2.512 20 N HA -0.127 4.615 4.740 0.002 0.000 0.183 20 N C 0.451 176.003 175.510 0.069 0.000 1.073 20 N CA 0.210 53.291 53.050 0.052 0.000 0.911 20 N CB -0.051 38.463 38.487 0.046 0.000 0.964 20 N HN 0.090 nan 8.380 nan 0.000 0.447 21 I N 2.398 123.015 120.570 0.079 0.000 2.533 21 I HA 0.196 4.367 4.170 0.002 0.000 0.284 21 I C -2.151 174.043 176.117 0.127 0.000 1.109 21 I CA -2.461 58.901 61.300 0.102 0.000 1.412 21 I CB 0.092 38.159 38.000 0.112 0.000 1.396 21 I HN -0.133 nan 8.210 nan 0.000 0.543 22 P HA 0.169 nan 4.420 nan 0.000 0.271 22 P C 1.119 178.573 177.300 0.256 0.000 1.216 22 P CA -0.282 62.927 63.100 0.181 0.000 0.771 22 P CB 0.784 32.580 31.700 0.160 0.000 0.864 23 L N 2.481 123.900 121.223 0.328 0.000 2.081 23 L HA -0.287 4.054 4.340 0.002 0.000 0.212 23 L C 2.285 179.553 176.870 0.663 0.000 1.080 23 L CA 2.017 57.133 54.840 0.461 0.000 0.754 23 L CB -0.956 41.431 42.059 0.545 0.000 0.893 23 L HN 0.449 nan 8.230 nan 0.000 0.433 24 A N 0.187 123.305 122.820 0.496 0.000 1.978 24 A HA -0.262 4.060 4.320 0.002 0.000 0.220 24 A C 2.342 180.049 177.584 0.204 0.000 1.170 24 A CA 1.987 54.141 52.037 0.195 0.000 0.636 24 A CB -0.459 18.540 19.000 -0.000 0.000 0.810 24 A HN 0.346 nan 8.150 nan 0.000 0.448 25 R N 0.115 120.766 120.500 0.252 0.000 2.119 25 R HA 0.148 4.489 4.340 0.002 0.000 0.222 25 R C 0.508 176.973 176.300 0.275 0.000 1.088 25 R CA 0.421 56.651 56.100 0.217 0.000 0.984 25 R CB -0.729 29.674 30.300 0.171 0.000 0.884 25 R HN 0.487 nan 8.270 nan 0.000 0.447 26 I N 1.392 122.178 120.570 0.359 0.000 2.752 26 I HA -0.030 4.141 4.170 0.002 0.000 0.287 26 I C -0.028 176.346 176.117 0.428 0.000 1.188 26 I CA 0.182 61.704 61.300 0.370 0.000 1.427 26 I CB 0.975 39.202 38.000 0.377 0.000 1.365 26 I HN 0.083 nan 8.210 nan 0.000 0.585 27 S N 6.769 122.655 115.700 0.310 0.000 2.439 27 S HA 0.541 5.013 4.470 0.002 0.000 0.282 27 S C -0.216 174.495 174.600 0.185 0.000 1.170 27 S CA -0.405 57.935 58.200 0.234 0.000 1.054 27 S CB 0.160 63.416 63.200 0.093 0.000 0.956 27 S HN 0.295 nan 8.310 nan 0.000 0.490 28 I N 5.051 125.725 120.570 0.173 0.000 2.498 28 I HA 0.391 4.562 4.170 0.002 0.000 0.290 28 I C -2.684 173.410 176.117 -0.038 0.000 1.032 28 I CA -2.713 58.624 61.300 0.061 0.000 1.073 28 I CB 2.415 40.307 38.000 -0.180 0.000 1.251 28 I HN 0.304 nan 8.210 nan 0.000 0.426 29 P HA 0.359 nan 4.420 nan 0.000 0.284 29 P C -0.400 176.817 177.300 -0.138 0.000 1.253 29 P CA -0.235 62.816 63.100 -0.081 0.000 0.800 29 P CB 1.279 32.931 31.700 -0.080 0.000 0.961 30 G N 0.356 109.057 108.800 -0.166 0.000 2.642 30 G HA2 0.649 4.610 3.960 0.002 0.000 0.293 30 G HA3 0.649 4.610 3.960 0.002 0.000 0.293 30 G C -1.318 173.451 174.900 -0.219 0.000 1.341 30 G CA -0.692 44.245 45.100 -0.271 0.000 0.916 30 G HN 0.474 nan 8.290 nan 0.000 0.474 31 T N -1.819 112.570 114.554 -0.274 0.000 2.797 31 T HA 0.488 4.839 4.350 0.002 0.000 0.279 31 T C -0.286 174.442 174.700 0.047 0.000 0.991 31 T CA -0.709 61.338 62.100 -0.088 0.000 0.979 31 T CB 1.509 70.337 68.868 -0.066 0.000 0.943 31 T HN 0.649 nan 8.240 nan 0.000 0.444 32 H N 2.785 121.883 119.070 0.048 0.000 2.610 32 H HA 0.114 4.672 4.556 0.002 0.000 0.336 32 H C -0.001 175.389 175.328 0.103 0.000 1.087 32 H CA 0.212 56.350 56.048 0.150 0.000 1.405 32 H CB 0.522 30.424 29.762 0.233 0.000 1.460 32 H HN 0.855 nan 8.280 nan 0.000 0.538 33 D N 3.554 123.697 120.400 -0.429 0.000 2.704 33 D HA -0.173 4.468 4.640 0.002 0.000 0.232 33 D C 0.956 177.203 176.300 -0.089 0.000 1.183 33 D CA 1.001 54.803 54.000 -0.328 0.000 0.647 33 D CB -0.596 39.888 40.800 -0.527 0.000 1.013 33 D HN 0.659 nan 8.370 nan 0.000 0.415 34 S N -0.690 115.060 115.700 0.083 0.000 2.413 34 S HA -0.193 4.279 4.470 0.002 0.000 0.237 34 S C 1.880 176.700 174.600 0.366 0.000 1.044 34 S CA 1.346 59.729 58.200 0.305 0.000 1.024 34 S CB 0.020 63.576 63.200 0.594 0.000 0.829 34 S HN 0.585 nan 8.310 nan 0.000 0.475 35 G N 1.056 110.013 108.800 0.261 0.000 3.314 35 G HA2 0.132 4.094 3.960 0.002 0.000 0.238 35 G HA3 0.132 4.094 3.960 0.002 0.000 0.238 35 G C 0.985 175.677 174.900 -0.347 0.000 1.184 35 G CA 0.548 45.668 45.100 0.033 0.000 0.806 35 G HN 0.598 nan 8.290 nan 0.000 0.536 36 T N -1.338 113.091 114.554 -0.208 0.000 3.169 36 T HA 0.035 4.386 4.350 0.002 0.000 0.250 36 T C 1.818 176.357 174.700 -0.269 0.000 1.111 36 T CA 0.049 61.986 62.100 -0.272 0.000 1.010 36 T CB -0.627 68.106 68.868 -0.224 0.000 0.984 36 T HN 0.362 nan 8.240 nan 0.000 0.537 37 F N 1.201 121.024 119.950 -0.212 0.000 2.641 37 F HA 0.372 4.900 4.527 0.002 0.000 0.298 37 F C 1.645 177.348 175.800 -0.162 0.000 1.146 37 F CA -0.147 57.727 58.000 -0.210 0.000 1.464 37 F CB -0.541 38.307 39.000 -0.254 0.000 1.101 37 F HN 0.087 nan 8.300 nan 0.000 0.585 38 K N 0.932 121.071 120.400 -0.436 0.000 2.374 38 K HA 0.270 4.592 4.320 0.002 0.000 0.196 38 K C 0.251 176.807 176.600 -0.073 0.000 1.023 38 K CA -0.153 56.009 56.287 -0.208 0.000 1.103 38 K CB 0.199 32.547 32.500 -0.254 0.000 0.848 38 K HN 0.303 nan 8.250 nan 0.000 0.528 39 L N 1.667 122.842 121.223 -0.080 0.000 2.455 39 L HA -0.002 4.340 4.340 0.002 0.000 0.272 39 L C 1.146 178.002 176.870 -0.023 0.000 1.174 39 L CA 0.443 55.275 54.840 -0.014 0.000 0.869 39 L CB 0.635 42.666 42.059 -0.047 0.000 1.130 39 L HN 0.188 nan 8.230 nan 0.000 0.474 40 Q N 1.323 121.118 119.800 -0.008 0.000 2.313 40 Q HA 0.081 4.423 4.340 0.002 0.000 0.263 40 Q C 0.404 176.393 176.000 -0.017 0.000 0.820 40 Q CA -0.129 55.654 55.803 -0.032 0.000 0.974 40 Q CB 0.605 29.311 28.738 -0.054 0.000 1.156 40 Q HN 0.665 nan 8.270 nan 0.000 0.517 41 N N 2.631 121.336 118.700 0.007 0.000 2.438 41 N HA -0.010 4.731 4.740 0.002 0.000 0.267 41 N C -2.047 173.474 175.510 0.019 0.000 1.222 41 N CA -1.293 51.766 53.050 0.016 0.000 0.930 41 N CB 1.009 39.517 38.487 0.036 0.000 1.083 41 N HN -0.138 nan 8.380 nan 0.000 0.476 42 P HA -0.255 nan 4.420 nan 0.000 0.217 42 P C 1.350 178.671 177.300 0.034 0.000 1.158 42 P CA 1.065 64.166 63.100 0.001 0.000 0.887 42 P CB 0.140 31.835 31.700 -0.008 0.000 0.792 43 I N -1.067 119.545 120.570 0.070 0.000 2.361 43 I HA -0.269 3.902 4.170 0.002 0.000 0.251 43 I C 1.769 178.023 176.117 0.229 0.000 1.133 43 I CA 1.767 63.158 61.300 0.152 0.000 1.413 43 I CB -0.034 38.048 38.000 0.136 0.000 1.073 43 I HN -0.083 nan 8.210 nan 0.000 0.424 44 K N 0.126 120.608 120.400 0.136 0.000 2.076 44 K HA -0.128 4.193 4.320 0.002 0.000 0.204 44 K C 2.118 178.791 176.600 0.122 0.000 1.051 44 K CA 1.208 57.574 56.287 0.133 0.000 0.949 44 K CB -0.154 32.384 32.500 0.063 0.000 0.726 44 K HN 0.457 nan 8.250 nan 0.000 0.443 45 Q N 0.656 120.494 119.800 0.063 0.000 2.030 45 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 45 Q C 2.310 178.334 176.000 0.040 0.000 0.986 45 Q CA 2.053 57.877 55.803 0.034 0.000 0.843 45 Q CB -0.477 28.258 28.738 -0.004 0.000 0.904 45 Q HN 0.301 nan 8.270 nan 0.000 0.420 46 V N -2.853 117.059 119.914 -0.004 0.000 2.469 46 V HA -0.201 3.920 4.120 0.002 0.000 0.251 46 V C 1.418 177.421 176.094 -0.152 0.000 1.064 46 V CA 1.655 63.881 62.300 -0.124 0.000 1.066 46 V CB -0.907 30.765 31.823 -0.252 0.000 0.667 46 V HN 0.363 nan 8.190 nan 0.000 0.461 47 W N 0.915 122.218 121.300 0.004 0.000 2.574 47 W HA 0.461 5.123 4.660 0.003 0.000 0.282 47 W C 2.427 178.972 176.519 0.043 0.000 1.197 47 W CA 0.751 58.121 57.345 0.043 0.000 1.376 47 W CB -0.038 29.459 29.460 0.062 0.000 1.091 47 W HN 0.321 nan 8.180 nan 0.000 0.569 48 G N -1.340 107.558 108.800 0.163 0.000 3.342 48 G HA2 0.148 4.110 3.960 0.002 0.000 0.252 48 G HA3 0.148 4.110 3.960 0.002 0.000 0.252 48 G C 0.075 174.781 174.900 -0.324 0.000 1.011 48 G CA -0.430 44.478 45.100 -0.319 0.000 0.869 48 G HN -0.081 nan 8.290 nan 0.000 0.514 49 M N 2.623 122.173 119.600 -0.084 0.000 2.200 49 M HA 0.328 4.809 4.480 0.002 0.000 0.355 49 M C 1.310 177.581 176.300 -0.049 0.000 1.283 49 M CA 0.525 55.788 55.300 -0.062 0.000 1.124 49 M CB 1.182 33.812 32.600 0.049 0.000 1.625 49 M HN 0.083 nan 8.290 nan 0.000 0.463 50 T N 0.690 115.081 114.554 -0.272 0.000 3.016 50 T HA 0.334 4.685 4.350 0.002 0.000 0.271 50 T C -0.023 174.101 174.700 -0.960 0.000 0.968 50 T CA -0.342 61.465 62.100 -0.488 0.000 0.891 50 T CB 0.495 69.270 68.868 -0.154 0.000 1.149 50 T HN 0.642 nan 8.240 nan 0.000 0.524 51 Q N 0.505 119.908 119.800 -0.662 0.000 2.340 51 Q HA 0.434 4.776 4.340 0.002 0.000 0.276 51 Q C -0.378 175.518 176.000 -0.175 0.000 1.048 51 Q CA -0.319 55.241 55.803 -0.406 0.000 0.832 51 Q CB 2.599 31.276 28.738 -0.101 0.000 1.373 51 Q HN 0.369 nan 8.270 nan 0.000 0.409 52 E N 0.561 120.683 120.200 -0.130 0.000 2.364 52 E HA 0.068 4.419 4.350 0.002 0.000 0.196 52 E C -0.401 175.816 176.600 -0.638 0.000 0.990 52 E CA 0.643 56.843 56.400 -0.332 0.000 0.886 52 E CB 0.556 29.948 29.700 -0.514 0.000 0.866 52 E HN 0.374 nan 8.360 nan 0.000 0.493 53 Y N 1.171 121.265 120.300 -0.344 0.000 2.549 53 Y HA 0.163 4.714 4.550 0.002 0.000 0.339 53 Y C 0.328 175.748 175.900 -0.801 0.000 1.053 53 Y CA -1.874 55.872 58.100 -0.589 0.000 1.105 53 Y CB 0.814 38.541 38.460 -1.222 0.000 1.258 53 Y HN -0.085 nan 8.280 nan 0.000 0.478 54 D N -0.477 119.418 120.400 -0.841 0.000 2.393 54 D HA -0.021 4.620 4.640 0.002 0.000 0.246 54 D C 0.602 176.428 176.300 -0.789 0.000 1.275 54 D CA -0.058 52.922 54.000 -1.699 0.000 0.979 54 D CB 0.349 40.584 40.800 -0.942 0.000 1.101 54 D HN 0.326 nan 8.370 nan 0.000 0.505 55 F N -1.154 118.523 119.950 -0.455 0.000 2.126 55 F HA -0.054 4.474 4.527 0.003 0.000 0.299 55 F C 2.533 178.276 175.800 -0.095 0.000 1.096 55 F CA 1.132 59.068 58.000 -0.106 0.000 1.255 55 F CB -0.831 38.142 39.000 -0.045 0.000 0.997 55 F HN 0.268 nan 8.300 nan 0.000 0.479 56 R N -0.259 120.294 120.500 0.088 0.000 2.081 56 R HA -0.213 4.129 4.340 0.002 0.000 0.235 56 R C 2.145 178.496 176.300 0.085 0.000 1.131 56 R CA 1.405 57.539 56.100 0.056 0.000 0.960 56 R CB -1.481 28.869 30.300 0.083 0.000 0.856 56 R HN 0.371 nan 8.270 nan 0.000 0.436 57 Y N 1.072 121.351 120.300 -0.034 0.000 2.145 57 Y HA -0.225 4.326 4.550 0.002 0.000 0.286 57 Y C 1.952 177.860 175.900 0.014 0.000 1.145 57 Y CA 2.195 60.279 58.100 -0.026 0.000 1.148 57 Y CB -0.275 38.077 38.460 -0.181 0.000 0.981 57 Y HN 0.215 nan 8.280 nan 0.000 0.507 58 Q N -0.394 119.575 119.800 0.281 0.000 2.061 58 Q HA -0.238 4.104 4.340 0.002 0.000 0.204 58 Q C 2.343 178.402 176.000 0.098 0.000 0.984 58 Q CA 2.267 58.198 55.803 0.214 0.000 0.846 58 Q CB -0.258 28.718 28.738 0.397 0.000 0.902 58 Q HN 0.561 nan 8.270 nan 0.000 0.421 59 M N 0.407 120.035 119.600 0.048 0.000 2.117 59 M HA -0.160 4.322 4.480 0.002 0.000 0.262 59 M C 1.163 177.323 176.300 -0.234 0.000 1.065 59 M CA 1.094 56.207 55.300 -0.313 0.000 1.114 59 M CB -0.069 31.896 32.600 -1.058 0.000 1.361 59 M HN 0.041 nan 8.290 nan 0.000 0.408 60 D N -0.821 119.548 120.400 -0.051 0.000 2.371 60 D HA -0.080 4.561 4.640 0.002 0.000 0.221 60 D C 0.607 176.919 176.300 0.019 0.000 0.986 60 D CA 1.074 55.140 54.000 0.110 0.000 0.899 60 D CB -0.159 40.692 40.800 0.086 0.000 0.902 60 D HN 0.433 nan 8.370 nan 0.000 0.530 61 H N -1.379 117.590 119.070 -0.168 0.000 2.487 61 H HA 0.353 4.910 4.556 0.002 0.000 0.290 61 H C 1.480 176.563 175.328 -0.408 0.000 1.081 61 H CA 0.328 56.150 56.048 -0.377 0.000 1.116 61 H CB 0.605 29.882 29.762 -0.808 0.000 1.560 61 H HN 0.087 nan 8.280 nan 0.000 0.548 62 G N 0.000 108.837 108.800 0.061 0.000 2.199 62 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 62 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 62 G C 0.676 175.709 174.900 0.223 0.000 0.982 62 G CA 0.055 45.282 45.100 0.211 0.000 0.632 62 G HN 0.686 nan 8.290 nan 0.000 0.529 63 A N 0.118 122.940 122.820 0.004 0.000 2.488 63 A HA 0.672 4.994 4.320 0.002 0.000 0.249 63 A C 1.332 178.929 177.584 0.022 0.000 1.083 63 A CA 0.662 52.639 52.037 -0.100 0.000 0.768 63 A CB 0.270 19.090 19.000 -0.300 0.000 1.017 63 A HN 0.319 nan 8.150 nan 0.000 0.496 64 R N 1.515 122.010 120.500 -0.008 0.000 2.469 64 R HA 0.285 4.627 4.340 0.002 0.000 0.250 64 R C -0.478 175.842 176.300 0.032 0.000 0.909 64 R CA 0.337 56.521 56.100 0.140 0.000 1.050 64 R CB 0.173 30.566 30.300 0.154 0.000 1.256 64 R HN 0.733 nan 8.270 nan 0.000 0.550 65 I N 1.275 121.667 120.570 -0.296 0.000 2.404 65 I HA 0.353 4.525 4.170 0.002 0.000 0.293 65 I C -0.922 174.894 176.117 -0.502 0.000 0.992 65 I CA -0.705 60.458 61.300 -0.227 0.000 1.149 65 I CB 1.327 39.180 38.000 -0.245 0.000 1.315 65 I HN -0.264 nan 8.210 nan 0.000 0.446 66 F N 3.294 123.274 119.950 0.049 0.000 2.493 66 F HA 0.253 4.782 4.527 0.002 0.000 0.329 66 F C 0.112 175.884 175.800 -0.048 0.000 1.126 66 F CA -0.927 57.072 58.000 -0.002 0.000 0.937 66 F CB 1.374 40.320 39.000 -0.090 0.000 1.146 66 F HN 0.346 nan 8.300 nan 0.000 0.442 67 D N 4.173 124.634 120.400 0.102 0.000 2.494 67 D HA 0.221 4.863 4.640 0.002 0.000 0.217 67 D C -0.586 175.723 176.300 0.014 0.000 1.153 67 D CA -0.108 53.946 54.000 0.090 0.000 0.954 67 D CB 0.114 41.012 40.800 0.164 0.000 1.034 67 D HN 0.147 nan 8.370 nan 0.000 0.518 68 I N 4.183 124.717 120.570 -0.061 0.000 2.325 68 I HA 0.280 4.452 4.170 0.002 0.000 0.291 68 I C 0.403 176.486 176.117 -0.055 0.000 1.019 68 I CA -0.577 60.657 61.300 -0.110 0.000 1.302 68 I CB 0.696 38.530 38.000 -0.277 0.000 1.401 68 I HN 0.158 nan 8.210 nan 0.000 0.485 69 R N 5.043 125.531 120.500 -0.020 0.000 2.310 69 R HA 0.658 4.999 4.340 0.002 0.000 0.324 69 R C 0.109 176.445 176.300 0.060 0.000 0.955 69 R CA -0.495 55.600 56.100 -0.007 0.000 0.830 69 R CB 1.727 32.020 30.300 -0.012 0.000 1.154 69 R HN 0.811 nan 8.270 nan 0.000 0.458 70 G N 1.133 109.996 108.800 0.105 0.000 2.685 70 G HA2 0.672 4.633 3.960 0.002 0.000 0.298 70 G HA3 0.672 4.633 3.960 0.002 0.000 0.298 70 G C -1.069 173.979 174.900 0.245 0.000 1.277 70 G CA -0.574 44.643 45.100 0.196 0.000 0.986 70 G HN 0.356 nan 8.290 nan 0.000 0.487 71 R N 0.207 120.830 120.500 0.206 0.000 2.673 71 R HA 0.432 4.773 4.340 0.002 0.000 0.281 71 R C -1.360 175.013 176.300 0.121 0.000 0.991 71 R CA -0.780 55.387 56.100 0.111 0.000 0.896 71 R CB 1.999 32.168 30.300 -0.218 0.000 1.201 71 R HN 0.469 nan 8.270 nan 0.000 0.457 72 L N 4.402 125.716 121.223 0.151 0.000 2.319 72 L HA 0.277 4.619 4.340 0.002 0.000 0.280 72 L C 0.268 177.154 176.870 0.027 0.000 1.099 72 L CA 0.024 54.904 54.840 0.066 0.000 0.828 72 L CB 1.356 43.472 42.059 0.095 0.000 1.150 72 L HN 0.891 nan 8.230 nan 0.000 0.442 73 T N -0.583 113.982 114.554 0.017 0.000 2.897 73 T HA 0.233 4.585 4.350 0.002 0.000 0.278 73 T C 0.366 175.068 174.700 0.003 0.000 0.981 73 T CA -0.580 61.523 62.100 0.004 0.000 0.973 73 T CB 1.286 70.155 68.868 0.002 0.000 1.092 73 T HN 0.633 nan 8.240 nan 0.000 0.543 74 D N -1.460 118.938 120.400 -0.004 0.000 2.370 74 D HA 0.148 4.789 4.640 0.002 0.000 0.230 74 D C 0.266 176.563 176.300 -0.004 0.000 1.143 74 D CA -0.252 53.745 54.000 -0.004 0.000 0.834 74 D CB -0.128 40.667 40.800 -0.007 0.000 0.944 74 D HN 0.613 nan 8.370 nan 0.000 0.504 75 D N 0.116 120.516 120.400 0.001 0.000 2.501 75 D HA 0.055 4.696 4.640 0.002 0.000 0.224 75 D C -0.164 176.140 176.300 0.006 0.000 1.202 75 D CA -0.312 53.689 54.000 0.001 0.000 0.829 75 D CB -0.238 40.563 40.800 0.002 0.000 1.023 75 D HN -0.086 nan 8.370 nan 0.000 0.499 76 N N 0.558 119.264 118.700 0.010 0.000 2.747 76 N HA -0.155 4.586 4.740 0.002 0.000 0.249 76 N C -0.591 174.950 175.510 0.051 0.000 1.107 76 N CA 1.506 54.564 53.050 0.013 0.000 0.707 76 N CB -1.907 36.573 38.487 -0.012 0.000 1.054 76 N HN 0.514 nan 8.380 nan 0.000 0.555 77 T N -2.784 111.819 114.554 0.081 0.000 2.865 77 T HA 0.803 5.155 4.350 0.002 0.000 0.294 77 T C -0.110 174.663 174.700 0.122 0.000 1.119 77 T CA -0.837 61.371 62.100 0.180 0.000 1.007 77 T CB 2.490 71.459 68.868 0.167 0.000 1.225 77 T HN 0.096 nan 8.240 nan 0.000 0.515 78 I N 1.961 122.606 120.570 0.124 0.000 2.406 78 I HA 0.579 4.750 4.170 0.002 0.000 0.290 78 I C -0.208 175.956 176.117 0.078 0.000 0.999 78 I CA -1.239 60.043 61.300 -0.030 0.000 1.124 78 I CB 1.934 39.741 38.000 -0.321 0.000 1.289 78 I HN 0.737 nan 8.210 nan 0.000 0.441 79 V N 4.829 124.830 119.914 0.145 0.000 2.919 79 V HA 0.598 4.720 4.120 0.002 0.000 0.316 79 V C -0.339 175.935 176.094 0.300 0.000 1.077 79 V CA -0.990 61.472 62.300 0.270 0.000 0.977 79 V CB 1.987 34.030 31.823 0.366 0.000 1.039 79 V HN 0.487 nan 8.190 nan 0.000 0.441 80 L N 2.443 123.834 121.223 0.281 0.000 2.371 80 L HA 0.599 4.940 4.340 0.002 0.000 0.272 80 L C -0.314 176.681 176.870 0.208 0.000 1.124 80 L CA -0.018 54.936 54.840 0.189 0.000 0.816 80 L CB 0.527 42.638 42.059 0.086 0.000 1.129 80 L HN 0.793 nan 8.230 nan 0.000 0.448 81 H N -0.328 118.750 119.070 0.014 0.000 2.946 81 H HA 0.435 4.993 4.556 0.003 0.000 0.365 81 H C -1.189 174.129 175.328 -0.017 0.000 1.197 81 H CA -0.663 55.369 56.048 -0.027 0.000 1.131 81 H CB 1.854 31.599 29.762 -0.029 0.000 1.849 81 H HN 0.527 nan 8.280 nan 0.000 0.555 82 H N 1.103 120.136 119.070 -0.062 0.000 2.953 82 H HA 0.453 5.011 4.556 0.003 0.000 0.290 82 H C 0.702 175.994 175.328 -0.059 0.000 1.113 82 H CA 0.332 56.338 56.048 -0.071 0.000 1.454 82 H CB -0.169 29.529 29.762 -0.107 0.000 1.525 82 H HN 0.970 nan 8.280 nan 0.000 0.505 83 G N 5.127 113.727 108.800 -0.333 0.000 2.556 83 G HA2 -0.306 3.656 3.960 0.002 0.000 0.283 83 G HA3 -0.306 3.656 3.960 0.002 0.000 0.283 83 G C -1.451 173.280 174.900 -0.281 0.000 1.177 83 G CA 0.026 44.964 45.100 -0.270 0.000 0.978 83 G HN 0.605 nan 8.290 nan 0.000 0.554 84 P HA 0.256 nan 4.420 nan 0.000 0.255 84 P C 0.394 177.454 177.300 -0.400 0.000 1.248 84 P CA 0.281 62.901 63.100 -0.800 0.000 0.807 84 P CB 0.159 31.569 31.700 -0.484 0.000 1.150 85 L N 1.024 122.050 121.223 -0.328 0.000 2.281 85 L HA 0.214 4.555 4.340 0.002 0.000 0.285 85 L C 0.371 176.792 176.870 -0.748 0.000 1.074 85 L CA -0.878 53.734 54.840 -0.380 0.000 0.817 85 L CB -0.585 41.349 42.059 -0.209 0.000 1.168 85 L HN 0.016 nan 8.230 nan 0.000 0.434 86 Y N 4.030 123.752 120.300 -0.963 0.000 2.377 86 Y HA 0.130 4.682 4.550 0.003 0.000 0.330 86 Y C 0.861 176.226 175.900 -0.892 0.000 1.108 86 Y CA -0.220 57.231 58.100 -1.080 0.000 1.308 86 Y CB 0.786 38.855 38.460 -0.651 0.000 1.216 86 Y HN 0.518 nan 8.280 nan 0.000 0.518 87 L N 7.239 127.793 121.223 -1.114 0.000 2.592 87 L HA 0.016 4.358 4.340 0.002 0.000 0.227 87 L C -0.113 176.154 176.870 -1.004 0.000 1.127 87 L CA 0.198 54.479 54.840 -0.932 0.000 0.884 87 L CB -0.611 41.138 42.059 -0.516 0.000 1.065 87 L HN 0.922 nan 8.230 nan 0.000 0.457 88 Y N -2.141 117.275 120.300 -1.474 0.000 4.490 88 Y HA -0.223 4.329 4.550 0.003 0.000 0.233 88 Y C -0.040 175.588 175.900 -0.454 0.000 1.101 88 Y CA -0.323 57.239 58.100 -0.898 0.000 2.010 88 Y CB -2.010 36.185 38.460 -0.441 0.000 1.622 88 Y HN 0.031 nan 8.280 nan 0.000 0.675 89 V N -0.122 119.591 119.914 -0.335 0.000 2.841 89 V HA 0.674 4.795 4.120 0.002 0.000 0.310 89 V C 0.171 176.363 176.094 0.163 0.000 1.090 89 V CA -0.320 61.972 62.300 -0.014 0.000 0.930 89 V CB 2.303 34.087 31.823 -0.066 0.000 1.014 89 V HN 0.235 nan 8.190 nan 0.000 0.425 90 T N 0.869 115.589 114.554 0.277 0.000 2.950 90 T HA 0.540 4.892 4.350 0.002 0.000 0.288 90 T C 0.687 175.573 174.700 0.311 0.000 1.035 90 T CA -0.513 61.772 62.100 0.308 0.000 1.028 90 T CB 1.674 70.740 68.868 0.331 0.000 1.109 90 T HN 0.390 nan 8.240 nan 0.000 0.514 91 L N 0.587 121.963 121.223 0.254 0.000 2.093 91 L HA 0.051 4.392 4.340 0.002 0.000 0.208 91 L C 2.441 179.526 176.870 0.358 0.000 1.085 91 L CA 2.112 57.074 54.840 0.204 0.000 0.755 91 L CB -1.398 40.604 42.059 -0.095 0.000 0.904 91 L HN 1.003 nan 8.230 nan 0.000 0.435 92 H N -0.110 119.183 119.070 0.372 0.000 2.387 92 H HA -0.154 4.404 4.556 0.002 0.000 0.299 92 H C 2.067 177.541 175.328 0.244 0.000 1.099 92 H CA 2.250 58.520 56.048 0.370 0.000 1.315 92 H CB 0.104 30.054 29.762 0.314 0.000 1.380 92 H HN 0.531 nan 8.280 nan 0.000 0.513 93 E N -0.903 119.449 120.200 0.254 0.000 2.077 93 E HA -0.174 4.177 4.350 0.002 0.000 0.193 93 E C 1.930 178.614 176.600 0.140 0.000 0.989 93 E CA 1.032 57.549 56.400 0.194 0.000 0.800 93 E CB -0.281 29.610 29.700 0.319 0.000 0.746 93 E HN 0.471 nan 8.360 nan 0.000 0.452 94 F N 1.736 121.699 119.950 0.022 0.000 2.102 94 F HA -0.171 4.358 4.527 0.002 0.000 0.298 94 F C 2.031 177.653 175.800 -0.296 0.000 1.105 94 F CA 1.325 59.103 58.000 -0.370 0.000 1.239 94 F CB -0.205 38.446 39.000 -0.583 0.000 0.991 94 F HN -0.116 nan 8.300 nan 0.000 0.474 95 I N 0.611 121.035 120.570 -0.244 0.000 2.264 95 I HA -0.356 3.815 4.170 0.002 0.000 0.248 95 I C 2.009 177.903 176.117 -0.371 0.000 1.111 95 I CA 1.306 62.425 61.300 -0.302 0.000 1.382 95 I CB -0.682 37.362 38.000 0.073 0.000 1.060 95 I HN 0.233 nan 8.210 nan 0.000 0.418 96 N N 0.560 119.069 118.700 -0.318 0.000 2.188 96 N HA -0.154 4.587 4.740 0.002 0.000 0.184 96 N C 1.766 177.141 175.510 -0.224 0.000 1.018 96 N CA 1.094 53.986 53.050 -0.263 0.000 0.858 96 N CB -0.222 38.119 38.487 -0.244 0.000 0.989 96 N HN 0.348 nan 8.380 nan 0.000 0.426 97 E N 1.050 121.095 120.200 -0.258 0.000 2.106 97 E HA -0.014 4.338 4.350 0.002 0.000 0.192 97 E C 1.895 178.309 176.600 -0.309 0.000 0.984 97 E CA 0.599 56.874 56.400 -0.208 0.000 0.806 97 E CB -0.279 29.346 29.700 -0.125 0.000 0.750 97 E HN 0.306 nan 8.360 nan 0.000 0.458 98 A N 1.659 124.118 122.820 -0.602 0.000 1.902 98 A HA -0.192 4.129 4.320 0.002 0.000 0.217 98 A C 2.096 179.534 177.584 -0.243 0.000 1.181 98 A CA 1.493 53.208 52.037 -0.537 0.000 0.623 98 A CB -0.312 18.190 19.000 -0.831 0.000 0.818 98 A HN 0.108 nan 8.150 nan 0.000 0.443 99 K N -0.821 119.426 120.400 -0.255 0.000 2.032 99 K HA -0.162 4.159 4.320 0.002 0.000 0.209 99 K C 2.361 178.897 176.600 -0.106 0.000 1.048 99 K CA 1.448 57.633 56.287 -0.170 0.000 0.927 99 K CB -0.161 32.239 32.500 -0.166 0.000 0.712 99 K HN 0.378 nan 8.250 nan 0.000 0.441 100 Q N -0.012 119.739 119.800 -0.082 0.000 2.084 100 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 100 Q C 1.979 177.972 176.000 -0.013 0.000 0.978 100 Q CA 1.296 57.074 55.803 -0.041 0.000 0.844 100 Q CB -0.311 28.417 28.738 -0.017 0.000 0.898 100 Q HN 0.289 nan 8.270 nan 0.000 0.426 101 F N 0.942 120.821 119.950 -0.118 0.000 2.134 101 F HA -0.157 4.372 4.527 0.002 0.000 0.299 101 F C 1.936 177.684 175.800 -0.086 0.000 1.097 101 F CA 1.043 58.990 58.000 -0.089 0.000 1.264 101 F CB -0.177 38.765 39.000 -0.097 0.000 1.001 101 F HN -0.015 nan 8.300 nan 0.000 0.479 102 L N -0.102 121.051 121.223 -0.116 0.000 2.217 102 L HA -0.152 4.190 4.340 0.002 0.000 0.211 102 L C 2.543 179.292 176.870 -0.201 0.000 1.107 102 L CA 0.849 55.578 54.840 -0.186 0.000 0.783 102 L CB -0.667 41.337 42.059 -0.092 0.000 0.919 102 L HN 0.020 nan 8.230 nan 0.000 0.442 103 K N 0.348 120.652 120.400 -0.160 0.000 2.062 103 K HA -0.141 4.180 4.320 0.002 0.000 0.205 103 K C 1.495 178.001 176.600 -0.157 0.000 1.051 103 K CA 1.437 57.645 56.287 -0.132 0.000 0.941 103 K CB -0.099 32.344 32.500 -0.095 0.000 0.719 103 K HN 0.257 nan 8.250 nan 0.000 0.440 104 D N 0.489 120.771 120.400 -0.197 0.000 2.234 104 D HA -0.054 4.587 4.640 0.002 0.000 0.205 104 D C 0.056 176.190 176.300 -0.276 0.000 0.962 104 D CA 0.708 54.586 54.000 -0.202 0.000 0.855 104 D CB 0.115 40.810 40.800 -0.175 0.000 0.951 104 D HN 0.141 nan 8.370 nan 0.000 0.500 105 N N 1.065 119.506 118.700 -0.432 0.000 2.791 105 N HA 0.111 4.853 4.740 0.002 0.000 0.265 105 N C -2.117 173.186 175.510 -0.346 0.000 1.580 105 N CA -0.903 51.882 53.050 -0.442 0.000 0.809 105 N CB 2.094 40.135 38.487 -0.743 0.000 1.178 105 N HN 0.043 nan 8.380 nan 0.000 0.499 106 P HA -0.115 nan 4.420 nan 0.000 0.229 106 P C 1.111 178.332 177.300 -0.132 0.000 1.150 106 P CA 0.970 63.976 63.100 -0.157 0.000 0.765 106 P CB 0.299 31.928 31.700 -0.118 0.000 0.783 107 S N -2.301 113.313 115.700 -0.144 0.000 2.496 107 S HA 0.016 4.487 4.470 0.002 0.000 0.224 107 S C 0.930 175.446 174.600 -0.140 0.000 0.996 107 S CA 0.002 58.130 58.200 -0.121 0.000 0.927 107 S CB -0.382 62.752 63.200 -0.110 0.000 0.774 107 S HN 0.068 nan 8.310 nan 0.000 0.524 108 E N 1.095 121.200 120.200 -0.157 0.000 2.292 108 E HA 0.562 4.913 4.350 0.002 0.000 0.258 108 E C -0.443 176.120 176.600 -0.062 0.000 1.115 108 E CA -0.265 56.056 56.400 -0.132 0.000 0.929 108 E CB 1.083 30.760 29.700 -0.039 0.000 1.161 108 E HN 0.177 nan 8.360 nan 0.000 0.453 109 T N -0.071 114.466 114.554 -0.028 0.000 2.903 109 T HA 0.536 4.888 4.350 0.002 0.000 0.299 109 T C -1.310 173.443 174.700 0.087 0.000 1.093 109 T CA -0.718 61.395 62.100 0.021 0.000 1.002 109 T CB 0.709 69.585 68.868 0.014 0.000 1.127 109 T HN 0.180 nan 8.240 nan 0.000 0.488 110 I N 4.473 125.112 120.570 0.115 0.000 2.389 110 I HA 0.446 4.617 4.170 0.002 0.000 0.288 110 I C -0.240 176.017 176.117 0.234 0.000 0.999 110 I CA -0.840 60.578 61.300 0.197 0.000 1.129 110 I CB 1.505 39.582 38.000 0.128 0.000 1.288 110 I HN 0.662 nan 8.210 nan 0.000 0.444 111 I N 6.673 127.399 120.570 0.260 0.000 2.304 111 I HA 0.355 4.526 4.170 0.002 0.000 0.291 111 I C 0.142 176.472 176.117 0.354 0.000 1.018 111 I CA -0.216 61.240 61.300 0.260 0.000 1.260 111 I CB 1.262 39.307 38.000 0.075 0.000 1.390 111 I HN 0.463 nan 8.210 nan 0.000 0.475 112 M N 6.686 126.519 119.600 0.388 0.000 2.072 112 M HA 0.311 4.793 4.480 0.002 0.000 0.331 112 M C -0.458 175.997 176.300 0.259 0.000 1.004 112 M CA -0.226 55.277 55.300 0.338 0.000 0.952 112 M CB 1.337 34.198 32.600 0.435 0.000 1.511 112 M HN 0.568 nan 8.290 nan 0.000 0.422 113 S N 4.849 120.656 115.700 0.178 0.000 2.513 113 S HA 0.562 5.034 4.470 0.002 0.000 0.276 113 S C -1.020 173.605 174.600 0.041 0.000 1.254 113 S CA -0.674 57.611 58.200 0.141 0.000 1.053 113 S CB 0.708 64.005 63.200 0.162 0.000 0.958 113 S HN 0.712 nan 8.310 nan 0.000 0.491 114 L N 5.386 126.625 121.223 0.027 0.000 2.376 114 L HA 0.670 5.012 4.340 0.002 0.000 0.275 114 L C -0.702 176.192 176.870 0.040 0.000 0.987 114 L CA -0.128 54.707 54.840 -0.010 0.000 0.828 114 L CB 1.497 43.474 42.059 -0.136 0.000 1.249 114 L HN 0.763 nan 8.230 nan 0.000 0.409 115 K N 3.914 124.287 120.400 -0.044 0.000 2.422 115 K HA 0.411 4.733 4.320 0.002 0.000 0.251 115 K C -1.092 175.323 176.600 -0.309 0.000 0.933 115 K CA -0.881 55.301 56.287 -0.174 0.000 0.798 115 K CB 1.771 34.122 32.500 -0.248 0.000 1.238 115 K HN 0.608 nan 8.250 nan 0.000 0.428 116 K N 2.730 122.744 120.400 -0.642 0.000 2.349 116 K HA -0.019 4.303 4.320 0.002 0.000 0.289 116 K C 0.283 176.648 176.600 -0.391 0.000 1.064 116 K CA 0.195 55.944 56.287 -0.897 0.000 0.947 116 K CB 0.966 32.787 32.500 -1.131 0.000 1.007 116 K HN 0.591 nan 8.250 nan 0.000 0.478 117 E N 3.826 123.901 120.200 -0.208 0.000 2.307 117 E HA 0.008 4.360 4.350 0.002 0.000 0.195 117 E C -1.068 175.537 176.600 0.009 0.000 0.975 117 E CA 0.634 56.980 56.400 -0.089 0.000 0.878 117 E CB 0.190 29.888 29.700 -0.003 0.000 0.845 117 E HN 0.564 nan 8.360 nan 0.000 0.488 118 Y N 0.594 120.774 120.300 -0.201 0.000 2.562 118 Y HA 0.211 4.762 4.550 0.003 0.000 0.345 118 Y C -1.275 174.513 175.900 -0.188 0.000 1.045 118 Y CA -1.676 56.304 58.100 -0.200 0.000 1.028 118 Y CB 1.177 39.474 38.460 -0.272 0.000 1.297 118 Y HN 0.008 nan 8.280 nan 0.000 0.463 119 E N 2.425 122.264 120.200 -0.601 0.000 2.442 119 E HA 0.038 4.390 4.350 0.002 0.000 0.262 119 E C -0.874 175.597 176.600 -0.215 0.000 1.004 119 E CA -0.325 55.837 56.400 -0.396 0.000 0.928 119 E CB 0.460 29.883 29.700 -0.461 0.000 0.937 119 E HN 0.388 nan 8.360 nan 0.000 0.446 120 D N 2.560 122.893 120.400 -0.111 0.000 2.443 120 D HA -0.034 4.607 4.640 0.002 0.000 0.234 120 D C 0.349 176.622 176.300 -0.045 0.000 1.172 120 D CA 0.554 54.533 54.000 -0.035 0.000 0.878 120 D CB 0.393 41.188 40.800 -0.007 0.000 1.204 120 D HN 0.454 nan 8.370 nan 0.000 0.453 121 M N 0.972 120.563 119.600 -0.015 0.000 2.238 121 M HA 0.031 4.512 4.480 0.002 0.000 0.347 121 M C 0.728 177.018 176.300 -0.016 0.000 1.173 121 M CA -0.222 55.072 55.300 -0.010 0.000 1.147 121 M CB 0.585 33.182 32.600 -0.004 0.000 1.547 121 M HN 0.161 nan 8.290 nan 0.000 0.455 122 K N 1.363 121.752 120.400 -0.018 0.000 2.447 122 K HA 0.320 4.641 4.320 0.002 0.000 0.281 122 K C 0.670 177.262 176.600 -0.012 0.000 1.031 122 K CA 0.377 56.653 56.287 -0.019 0.000 1.019 122 K CB 0.064 32.553 32.500 -0.018 0.000 0.918 122 K HN 0.951 nan 8.250 nan 0.000 0.476 123 G N 1.171 109.964 108.800 -0.012 0.000 2.184 123 G HA2 -0.212 3.749 3.960 0.002 0.000 0.206 123 G HA3 -0.212 3.749 3.960 0.002 0.000 0.206 123 G C 0.199 175.095 174.900 -0.007 0.000 0.995 123 G CA -0.263 44.831 45.100 -0.009 0.000 0.651 123 G HN 1.008 nan 8.290 nan 0.000 0.511 124 A N 0.439 123.256 122.820 -0.005 0.000 2.511 124 A HA 0.581 4.902 4.320 0.002 0.000 0.242 124 A C 1.210 178.793 177.584 -0.001 0.000 1.069 124 A CA 1.300 53.336 52.037 -0.001 0.000 0.763 124 A CB 0.365 19.367 19.000 0.004 0.000 1.001 124 A HN 0.618 nan 8.150 nan 0.000 0.498 125 E N 2.234 122.433 120.200 -0.001 0.000 2.047 125 E HA -0.027 4.324 4.350 0.002 0.000 0.191 125 E C 1.053 177.653 176.600 0.001 0.000 0.987 125 E CA 1.199 57.598 56.400 -0.002 0.000 0.799 125 E CB -0.000 29.697 29.700 -0.005 0.000 0.752 125 E HN 0.816 nan 8.360 nan 0.000 0.449 126 G N -0.271 108.531 108.800 0.003 0.000 3.217 126 G HA2 0.397 4.358 3.960 0.002 0.000 0.213 126 G HA3 0.397 4.358 3.960 0.002 0.000 0.213 126 G C -0.634 174.276 174.900 0.017 0.000 1.294 126 G CA 0.012 45.117 45.100 0.008 0.000 0.987 126 G HN 0.295 nan 8.290 nan 0.000 0.584 127 S N -1.498 114.218 115.700 0.026 0.000 2.745 127 S HA 0.468 4.939 4.470 0.002 0.000 0.292 127 S C 0.940 175.579 174.600 0.065 0.000 1.133 127 S CA -0.399 57.833 58.200 0.053 0.000 0.998 127 S CB 1.411 64.649 63.200 0.062 0.000 1.087 127 S HN 0.541 nan 8.310 nan 0.000 0.551 128 F N 1.961 121.874 119.950 -0.062 0.000 2.102 128 F HA -0.096 4.433 4.527 0.002 0.000 0.298 128 F C 2.712 178.415 175.800 -0.161 0.000 1.105 128 F CA 2.318 60.250 58.000 -0.113 0.000 1.239 128 F CB -0.721 38.187 39.000 -0.153 0.000 0.991 128 F HN 0.747 nan 8.300 nan 0.000 0.474 129 S N -0.347 115.417 115.700 0.106 0.000 2.368 129 S HA -0.193 4.278 4.470 0.002 0.000 0.224 129 S C 2.254 176.861 174.600 0.011 0.000 1.029 129 S CA 1.218 59.414 58.200 -0.008 0.000 0.988 129 S CB -1.314 62.005 63.200 0.198 0.000 0.838 129 S HN 0.550 nan 8.310 nan 0.000 0.462 130 S N 1.562 117.279 115.700 0.029 0.000 2.383 130 S HA -0.111 4.360 4.470 0.002 0.000 0.227 130 S C 1.931 176.528 174.600 -0.005 0.000 1.026 130 S CA 1.515 59.726 58.200 0.019 0.000 0.981 130 S CB -1.597 61.617 63.200 0.023 0.000 0.818 130 S HN 0.574 nan 8.310 nan 0.000 0.472 131 T N 1.735 116.276 114.554 -0.022 0.000 2.777 131 T HA 0.032 4.383 4.350 0.002 0.000 0.266 131 T C 1.312 176.044 174.700 0.053 0.000 1.040 131 T CA 1.370 63.466 62.100 -0.005 0.000 1.141 131 T CB -0.578 68.275 68.868 -0.026 0.000 0.868 131 T HN 0.478 nan 8.240 nan 0.000 0.444 132 F N 2.249 122.080 119.950 -0.199 0.000 2.134 132 F HA -0.050 4.478 4.527 0.002 0.000 0.299 132 F C 2.161 177.976 175.800 0.026 0.000 1.097 132 F CA 1.263 59.166 58.000 -0.162 0.000 1.264 132 F CB -0.354 38.306 39.000 -0.565 0.000 1.001 132 F HN 0.189 nan 8.300 nan 0.000 0.479 133 E N 0.056 120.108 120.200 -0.246 0.000 2.072 133 E HA -0.223 4.128 4.350 0.002 0.000 0.191 133 E C 2.139 178.675 176.600 -0.106 0.000 0.985 133 E CA 1.281 57.552 56.400 -0.214 0.000 0.801 133 E CB -0.253 29.427 29.700 -0.034 0.000 0.750 133 E HN 0.393 nan 8.360 nan 0.000 0.452 134 K N 0.419 120.779 120.400 -0.067 0.000 2.167 134 K HA -0.040 4.281 4.320 0.002 0.000 0.203 134 K C 1.330 177.873 176.600 -0.095 0.000 1.052 134 K CA 0.908 57.162 56.287 -0.054 0.000 0.956 134 K CB 0.296 32.775 32.500 -0.034 0.000 0.735 134 K HN -0.004 nan 8.250 nan 0.000 0.451 135 N N -0.980 117.648 118.700 -0.120 0.000 2.282 135 N HA 0.025 4.766 4.740 0.002 0.000 0.185 135 N C 0.421 175.639 175.510 -0.486 0.000 1.099 135 N CA 0.603 53.478 53.050 -0.291 0.000 0.878 135 N CB 0.453 38.723 38.487 -0.362 0.000 0.993 135 N HN 0.217 nan 8.380 nan 0.000 0.481 136 Y N -1.500 118.692 120.300 -0.180 0.000 2.921 136 Y HA 0.230 4.782 4.550 0.002 0.000 0.246 136 Y C 1.611 177.383 175.900 -0.212 0.000 1.030 136 Y CA -0.617 57.411 58.100 -0.121 0.000 1.338 136 Y CB -0.556 37.857 38.460 -0.078 0.000 1.493 136 Y HN -0.189 nan 8.280 nan 0.000 0.452 137 F N 0.676 120.162 119.950 -0.773 0.000 2.202 137 F HA -0.188 4.340 4.527 0.002 0.000 0.301 137 F C 2.330 177.997 175.800 -0.223 0.000 1.082 137 F CA 1.007 58.494 58.000 -0.855 0.000 1.313 137 F CB -0.423 37.997 39.000 -0.967 0.000 1.024 137 F HN -0.068 nan 8.300 nan 0.000 0.495 138 V N 0.158 119.992 119.914 -0.134 0.000 2.568 138 V HA -0.222 3.899 4.120 0.002 0.000 0.253 138 V C 0.892 176.940 176.094 -0.077 0.000 1.072 138 V CA 1.559 63.794 62.300 -0.108 0.000 1.084 138 V CB -0.749 31.038 31.823 -0.059 0.000 0.676 138 V HN 0.232 nan 8.190 nan 0.000 0.469 139 D N 0.027 120.440 120.400 0.022 0.000 2.487 139 D HA 0.008 4.650 4.640 0.002 0.000 0.243 139 D C -1.555 174.762 176.300 0.028 0.000 1.154 139 D CA -1.248 52.792 54.000 0.067 0.000 0.876 139 D CB 1.619 42.522 40.800 0.172 0.000 1.161 139 D HN 0.218 nan 8.370 nan 0.000 0.478 140 P HA -0.126 nan 4.420 nan 0.000 0.222 140 P C 1.442 178.704 177.300 -0.063 0.000 1.142 140 P CA 0.336 63.407 63.100 -0.048 0.000 0.788 140 P CB 0.157 31.831 31.700 -0.043 0.000 0.767 141 I N -1.833 118.680 120.570 -0.094 0.000 2.454 141 I HA -0.122 4.050 4.170 0.002 0.000 0.254 141 I C 0.500 176.467 176.117 -0.251 0.000 1.156 141 I CA 0.743 61.923 61.300 -0.201 0.000 1.433 141 I CB -0.522 37.293 38.000 -0.309 0.000 1.082 141 I HN -0.261 nan 8.210 nan 0.000 0.432 142 F N 0.949 120.841 119.950 -0.097 0.000 2.445 142 F HA 0.270 4.799 4.527 0.002 0.000 0.359 142 F C 0.264 175.981 175.800 -0.139 0.000 1.101 142 F CA -0.810 57.128 58.000 -0.104 0.000 1.177 142 F CB 0.409 39.230 39.000 -0.298 0.000 1.110 142 F HN -0.182 nan 8.300 nan 0.000 0.522 143 L N 5.532 126.853 121.223 0.164 0.000 2.499 143 L HA 0.089 4.430 4.340 0.002 0.000 0.273 143 L C 0.712 177.654 176.870 0.121 0.000 1.195 143 L CA 0.313 55.218 54.840 0.108 0.000 0.882 143 L CB 0.340 42.471 42.059 0.121 0.000 1.133 143 L HN 0.467 nan 8.230 nan 0.000 0.483 144 K N 2.602 123.039 120.400 0.061 0.000 2.358 144 K HA 0.195 4.516 4.320 0.002 0.000 0.200 144 K C 0.265 176.932 176.600 0.111 0.000 1.030 144 K CA 0.412 56.753 56.287 0.089 0.000 1.097 144 K CB -0.206 32.303 32.500 0.014 0.000 0.862 144 K HN 0.831 nan 8.250 nan 0.000 0.534 145 T N -2.044 112.560 114.554 0.083 0.000 2.936 145 T HA 0.522 4.873 4.350 0.002 0.000 0.282 145 T C 0.432 175.160 174.700 0.047 0.000 1.003 145 T CA -0.709 61.428 62.100 0.061 0.000 1.005 145 T CB 2.279 71.171 68.868 0.040 0.000 1.097 145 T HN -0.016 nan 8.240 nan 0.000 0.532 146 E N -0.152 120.066 120.200 0.030 0.000 4.087 146 E HA 0.624 4.975 4.350 0.002 0.000 0.195 146 E C 0.751 177.345 176.600 -0.009 0.000 0.963 146 E CA -0.900 55.497 56.400 -0.005 0.000 1.167 146 E CB -0.127 29.591 29.700 0.030 0.000 1.838 146 E HN 1.068 nan 8.360 nan 0.000 0.390 147 G N 1.501 110.311 108.800 0.017 0.000 2.598 147 G HA2 -0.292 3.670 3.960 0.002 0.000 0.244 147 G HA3 -0.292 3.670 3.960 0.002 0.000 0.244 147 G C -0.240 174.694 174.900 0.056 0.000 1.302 147 G CA 0.162 45.285 45.100 0.039 0.000 0.903 147 G HN 0.403 nan 8.290 nan 0.000 0.575 148 N N 1.033 119.780 118.700 0.078 0.000 3.124 148 N HA 0.321 5.062 4.740 0.002 0.000 0.284 148 N C 0.966 176.551 175.510 0.125 0.000 1.209 148 N CA -0.267 52.859 53.050 0.127 0.000 1.149 148 N CB -0.927 37.621 38.487 0.101 0.000 1.434 148 N HN 0.599 nan 8.380 nan 0.000 0.529 149 I N 1.505 122.129 120.570 0.090 0.000 3.184 149 I HA -0.281 3.891 4.170 0.002 0.000 0.333 149 I C 0.836 177.040 176.117 0.144 0.000 1.214 149 I CA 0.911 62.255 61.300 0.072 0.000 1.465 149 I CB 0.109 38.094 38.000 -0.025 0.000 1.308 149 I HN 0.216 nan 8.210 nan 0.000 0.525 150 K N 5.357 125.820 120.400 0.104 0.000 2.098 150 K HA 0.219 4.540 4.320 0.002 0.000 0.258 150 K C 0.710 177.368 176.600 0.096 0.000 0.973 150 K CA -0.906 55.445 56.287 0.107 0.000 0.898 150 K CB 1.551 34.097 32.500 0.077 0.000 1.057 150 K HN 0.361 nan 8.250 nan 0.000 0.447 151 L N 2.632 123.912 121.223 0.094 0.000 2.042 151 L HA -0.135 4.207 4.340 0.002 0.000 0.210 151 L C 1.919 178.809 176.870 0.034 0.000 1.076 151 L CA 2.325 57.202 54.840 0.062 0.000 0.749 151 L CB -1.035 41.053 42.059 0.049 0.000 0.893 151 L HN 0.966 nan 8.230 nan 0.000 0.432 152 G N -0.994 107.826 108.800 0.033 0.000 2.476 152 G HA2 -0.304 3.658 3.960 0.002 0.000 0.218 152 G HA3 -0.304 3.658 3.960 0.002 0.000 0.218 152 G C 1.286 176.195 174.900 0.016 0.000 1.164 152 G CA 1.015 46.126 45.100 0.019 0.000 0.768 152 G HN 0.500 nan 8.290 nan 0.000 0.560 153 D N 0.647 121.064 120.400 0.027 0.000 2.317 153 D HA 0.089 4.730 4.640 0.002 0.000 0.211 153 D C 2.571 178.886 176.300 0.026 0.000 0.966 153 D CA 0.904 54.918 54.000 0.024 0.000 0.876 153 D CB 0.024 40.842 40.800 0.031 0.000 0.927 153 D HN 0.379 nan 8.370 nan 0.000 0.519 154 A N 0.707 123.547 122.820 0.034 0.000 2.081 154 A HA 0.023 4.344 4.320 0.002 0.000 0.214 154 A C 1.165 178.756 177.584 0.011 0.000 1.158 154 A CA -0.069 51.992 52.037 0.039 0.000 0.724 154 A CB -0.010 19.030 19.000 0.068 0.000 0.826 154 A HN 0.031 nan 8.150 nan 0.000 0.463 155 R N -0.467 120.029 120.500 -0.007 0.000 2.537 155 R HA 0.250 4.591 4.340 0.002 0.000 0.281 155 R C 1.251 177.527 176.300 -0.039 0.000 0.988 155 R CA 0.828 56.908 56.100 -0.033 0.000 1.077 155 R CB -0.143 30.133 30.300 -0.041 0.000 0.932 155 R HN 0.711 nan 8.270 nan 0.000 0.409 156 G N 1.923 110.691 108.800 -0.055 0.000 2.184 156 G HA2 -0.331 3.631 3.960 0.002 0.000 0.264 156 G HA3 -0.331 3.631 3.960 0.002 0.000 0.264 156 G C -0.044 174.816 174.900 -0.067 0.000 0.975 156 G CA 0.596 45.655 45.100 -0.068 0.000 0.642 156 G HN 0.532 nan 8.290 nan 0.000 0.536 157 K N -0.862 119.510 120.400 -0.047 0.000 2.378 157 K HA 0.763 5.084 4.320 0.002 0.000 0.244 157 K C -0.305 176.270 176.600 -0.041 0.000 1.039 157 K CA -1.116 55.135 56.287 -0.060 0.000 0.863 157 K CB 1.827 34.312 32.500 -0.025 0.000 1.326 157 K HN 0.093 nan 8.250 nan 0.000 0.460 158 I N 1.837 122.353 120.570 -0.090 0.000 2.336 158 I HA 0.209 4.380 4.170 0.002 0.000 0.292 158 I C -0.626 175.617 176.117 0.211 0.000 0.991 158 I CA -1.024 60.269 61.300 -0.012 0.000 1.227 158 I CB 1.678 39.509 38.000 -0.282 0.000 1.366 158 I HN 0.122 nan 8.210 nan 0.000 0.466 159 V N 7.191 127.273 119.914 0.281 0.000 2.350 159 V HA 0.211 4.332 4.120 0.002 0.000 0.276 159 V C -0.005 176.370 176.094 0.467 0.000 1.028 159 V CA -0.620 61.889 62.300 0.348 0.000 0.860 159 V CB 1.409 33.405 31.823 0.289 0.000 0.990 159 V HN 0.418 nan 8.190 nan 0.000 0.453 160 L N 6.379 127.929 121.223 0.546 0.000 2.367 160 L HA 0.467 4.809 4.340 0.002 0.000 0.275 160 L C -0.470 176.666 176.870 0.444 0.000 1.129 160 L CA 0.111 55.259 54.840 0.513 0.000 0.839 160 L CB 1.103 43.475 42.059 0.522 0.000 1.133 160 L HN 0.630 nan 8.230 nan 0.000 0.453 161 L N 5.548 127.006 121.223 0.391 0.000 2.337 161 L HA 0.436 4.777 4.340 0.002 0.000 0.269 161 L C -0.503 176.461 176.870 0.157 0.000 1.018 161 L CA -0.270 54.800 54.840 0.384 0.000 0.876 161 L CB 0.438 42.742 42.059 0.408 0.000 1.236 161 L HN 0.564 nan 8.230 nan 0.000 0.436 162 K N 4.889 125.301 120.400 0.021 0.000 2.379 162 K HA 0.259 4.580 4.320 0.002 0.000 0.284 162 K C 0.168 176.568 176.600 -0.334 0.000 1.044 162 K CA 0.138 56.242 56.287 -0.304 0.000 0.974 162 K CB 0.690 32.839 32.500 -0.585 0.000 0.962 162 K HN 0.539 nan 8.250 nan 0.000 0.474 163 R N 2.678 122.993 120.500 -0.309 0.000 2.659 163 R HA 0.106 4.447 4.340 0.002 0.000 0.418 163 R C -0.995 175.168 176.300 -0.228 0.000 1.076 163 R CA -0.384 55.528 56.100 -0.313 0.000 1.093 163 R CB 0.328 30.418 30.300 -0.349 0.000 1.400 163 R HN 0.597 nan 8.270 nan 0.000 0.583 164 Y N -1.945 118.246 120.300 -0.182 0.000 2.545 164 Y HA 0.631 5.182 4.550 0.002 0.000 0.348 164 Y C -0.187 175.660 175.900 -0.089 0.000 1.002 164 Y CA -1.583 56.410 58.100 -0.178 0.000 1.039 164 Y CB 0.956 39.328 38.460 -0.146 0.000 1.271 164 Y HN -0.074 nan 8.280 nan 0.000 0.467 165 S N -0.008 115.742 115.700 0.083 0.000 2.687 165 S HA 0.690 5.161 4.470 0.002 0.000 0.283 165 S C 0.844 175.546 174.600 0.170 0.000 1.170 165 S CA -0.247 57.986 58.200 0.054 0.000 1.008 165 S CB 0.884 64.095 63.200 0.019 0.000 1.026 165 S HN 2.243 nan 8.310 nan 0.000 0.541 166 G N 0.017 108.883 108.800 0.110 0.000 2.175 166 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 166 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 166 G C 0.219 175.214 174.900 0.158 0.000 0.982 166 G CA 0.147 45.323 45.100 0.126 0.000 0.641 166 G HN 1.377 nan 8.290 nan 0.000 0.527 167 S N -0.378 115.427 115.700 0.175 0.000 2.558 167 S HA 0.304 4.775 4.470 0.002 0.000 0.291 167 S C 1.029 175.686 174.600 0.094 0.000 1.306 167 S CA 1.137 59.442 58.200 0.175 0.000 1.056 167 S CB 0.696 63.926 63.200 0.050 0.000 0.836 167 S HN 0.578 nan 8.310 nan 0.000 0.504 168 N N 1.531 120.283 118.700 0.087 0.000 2.143 168 N HA 0.213 4.954 4.740 0.002 0.000 0.229 168 N C -1.328 174.225 175.510 0.072 0.000 1.294 168 N CA -0.165 52.926 53.050 0.068 0.000 0.883 168 N CB 0.491 39.016 38.487 0.064 0.000 1.148 168 N HN 0.496 nan 8.380 nan 0.000 0.511 169 E N -0.209 120.032 120.200 0.068 0.000 2.266 169 E HA 0.376 4.727 4.350 0.002 0.000 0.268 169 E C -0.746 175.933 176.600 0.132 0.000 0.879 169 E CA -0.485 55.990 56.400 0.126 0.000 0.762 169 E CB 1.875 31.706 29.700 0.217 0.000 1.199 169 E HN -0.008 nan 8.360 nan 0.000 0.422 170 S N 0.243 116.058 115.700 0.190 0.000 2.592 170 S HA 0.752 5.223 4.470 0.002 0.000 0.271 170 S C 0.175 174.967 174.600 0.320 0.000 1.326 170 S CA 0.071 58.381 58.200 0.183 0.000 1.024 170 S CB 1.102 64.383 63.200 0.135 0.000 0.921 170 S HN 0.708 nan 8.310 nan 0.000 0.527 171 G N 0.084 109.041 108.800 0.261 0.000 2.634 171 G HA2 0.514 4.475 3.960 0.002 0.000 0.568 171 G HA3 0.514 4.475 3.960 0.002 0.000 0.568 171 G C -0.073 174.998 174.900 0.286 0.000 1.495 171 G CA -0.224 45.092 45.100 0.360 0.000 0.903 171 G HN 1.463 nan 8.290 nan 0.000 0.646 172 G N 0.601 109.502 108.800 0.167 0.000 2.525 172 G HA2 0.110 4.071 3.960 0.002 0.000 0.248 172 G HA3 0.110 4.071 3.960 0.002 0.000 0.248 172 G C -0.291 174.559 174.900 -0.085 0.000 1.238 172 G CA 0.330 45.466 45.100 0.060 0.000 0.926 172 G HN 1.769 nan 8.290 nan 0.000 0.574 173 Y N 2.103 122.539 120.300 0.226 0.000 2.328 173 Y HA 0.454 5.006 4.550 0.002 0.000 0.337 173 Y C 1.239 177.231 175.900 0.154 0.000 1.008 173 Y CA -0.420 57.809 58.100 0.215 0.000 1.129 173 Y CB 0.905 39.539 38.460 0.290 0.000 1.185 173 Y HN 0.593 nan 8.280 nan 0.000 0.476 174 N N 1.740 120.612 118.700 0.287 0.000 2.416 174 N HA -0.068 4.673 4.740 0.002 0.000 0.246 174 N C -0.408 175.198 175.510 0.159 0.000 1.260 174 N CA -0.400 52.750 53.050 0.167 0.000 0.897 174 N CB 0.376 38.959 38.487 0.160 0.000 1.110 174 N HN 0.590 nan 8.380 nan 0.000 0.439 175 N N 0.792 119.481 118.700 -0.017 0.000 2.508 175 N HA 0.178 4.919 4.740 0.002 0.000 0.264 175 N C -1.427 174.120 175.510 0.061 0.000 1.216 175 N CA 0.023 52.990 53.050 -0.138 0.000 0.943 175 N CB 0.305 38.657 38.487 -0.225 0.000 1.113 175 N HN 0.376 nan 8.380 nan 0.000 0.447 176 F N 0.629 120.662 119.950 0.139 0.000 2.643 176 F HA 0.411 4.939 4.527 0.002 0.000 0.314 176 F C -1.104 174.826 175.800 0.216 0.000 1.096 176 F CA -1.586 56.511 58.000 0.163 0.000 0.953 176 F CB 0.221 39.314 39.000 0.155 0.000 1.345 176 F HN 0.353 nan 8.300 nan 0.000 0.468 177 Y N 2.950 123.457 120.300 0.344 0.000 2.650 177 Y HA 0.109 4.660 4.550 0.002 0.000 0.331 177 Y C -0.832 175.185 175.900 0.194 0.000 1.165 177 Y CA -0.884 57.319 58.100 0.171 0.000 1.473 177 Y CB 0.361 38.857 38.460 0.060 0.000 1.224 177 Y HN 0.712 nan 8.280 nan 0.000 0.533 178 W N 11.633 132.630 121.300 -0.505 0.000 2.453 178 W HA 0.346 5.007 4.660 0.002 0.000 0.298 178 W C -2.607 173.338 176.519 -0.955 0.000 0.983 178 W CA -2.714 54.190 57.345 -0.735 0.000 1.600 178 W CB 0.749 30.084 29.460 -0.207 0.000 1.430 178 W HN 0.559 nan 8.180 nan 0.000 0.422 179 P HA -0.075 nan 4.420 nan 0.000 0.266 179 P C -0.303 176.920 177.300 -0.127 0.000 1.193 179 P CA 0.453 63.148 63.100 -0.675 0.000 0.770 179 P CB 1.298 32.579 31.700 -0.699 0.000 0.836 180 D N 1.679 122.097 120.400 0.029 0.000 2.351 180 D HA 0.036 4.677 4.640 0.002 0.000 0.251 180 D C 0.555 176.948 176.300 0.154 0.000 1.137 180 D CA 0.095 54.200 54.000 0.175 0.000 0.879 180 D CB -0.178 40.713 40.800 0.152 0.000 1.181 180 D HN 0.375 nan 8.370 nan 0.000 0.448 181 N N 2.428 121.278 118.700 0.250 0.000 2.669 181 N HA -0.220 4.521 4.740 0.002 0.000 0.266 181 N C -1.402 174.121 175.510 0.022 0.000 1.024 181 N CA 0.960 53.992 53.050 -0.030 0.000 0.766 181 N CB -0.361 37.897 38.487 -0.381 0.000 0.898 181 N HN 0.466 nan 8.380 nan 0.000 0.548 182 E N -0.777 119.503 120.200 0.134 0.000 2.447 182 E HA 0.400 4.751 4.350 0.002 0.000 0.279 182 E C -0.930 175.784 176.600 0.189 0.000 1.053 182 E CA -0.520 55.956 56.400 0.127 0.000 0.840 182 E CB 1.289 31.058 29.700 0.115 0.000 1.409 182 E HN 0.135 nan 8.360 nan 0.000 0.461 183 T N 1.834 116.454 114.554 0.109 0.000 2.771 183 T HA 0.644 4.995 4.350 0.002 0.000 0.281 183 T C -0.581 174.156 174.700 0.061 0.000 0.982 183 T CA -0.427 61.670 62.100 -0.005 0.000 0.978 183 T CB -0.174 68.672 68.868 -0.036 0.000 0.930 183 T HN 0.326 nan 8.240 nan 0.000 0.447 184 F N -0.258 119.609 119.950 -0.139 0.000 2.664 184 F HA 0.873 5.402 4.527 0.002 0.000 0.317 184 F C -0.640 175.056 175.800 -0.173 0.000 1.108 184 F CA -1.079 56.832 58.000 -0.148 0.000 0.957 184 F CB 1.310 40.191 39.000 -0.198 0.000 1.365 184 F HN 0.275 nan 8.300 nan 0.000 0.475 185 T N 0.584 115.167 114.554 0.049 0.000 2.893 185 T HA 0.661 5.012 4.350 0.002 0.000 0.293 185 T C -0.869 173.822 174.700 -0.016 0.000 1.027 185 T CA -0.448 61.598 62.100 -0.089 0.000 0.988 185 T CB 1.934 70.756 68.868 -0.076 0.000 1.043 185 T HN 1.049 nan 8.240 nan 0.000 0.461 186 T N 0.751 115.213 114.554 -0.153 0.000 2.630 186 T HA 0.759 5.110 4.350 0.002 0.000 0.300 186 T C -1.306 173.232 174.700 -0.268 0.000 1.261 186 T CA -0.259 61.761 62.100 -0.133 0.000 1.060 186 T CB 1.189 70.028 68.868 -0.048 0.000 1.670 186 T HN 0.844 nan 8.240 nan 0.000 0.473 187 T N -0.966 113.458 114.554 -0.217 0.000 2.916 187 T HA 0.834 5.186 4.350 0.002 0.000 0.292 187 T C -1.066 173.526 174.700 -0.180 0.000 1.055 187 T CA -0.715 61.253 62.100 -0.219 0.000 1.009 187 T CB 1.470 70.265 68.868 -0.121 0.000 1.118 187 T HN 0.800 nan 8.240 nan 0.000 0.497 188 V N 1.109 120.949 119.914 -0.124 0.000 3.087 188 V HA 0.518 4.640 4.120 0.002 0.000 0.306 188 V C -1.003 175.140 176.094 0.080 0.000 1.187 188 V CA -0.786 61.535 62.300 0.035 0.000 0.999 188 V CB 1.766 33.645 31.823 0.094 0.000 1.049 188 V HN 1.084 nan 8.190 nan 0.000 0.431 189 N N 3.647 122.428 118.700 0.136 0.000 2.710 189 N HA -0.203 4.538 4.740 0.002 0.000 0.249 189 N C 0.798 176.346 175.510 0.063 0.000 1.059 189 N CA 1.427 54.544 53.050 0.112 0.000 0.720 189 N CB -0.636 37.940 38.487 0.149 0.000 0.983 189 N HN 0.828 nan 8.380 nan 0.000 0.544 190 Q N -3.178 116.647 119.800 0.042 0.000 2.306 190 Q HA -0.312 4.029 4.340 0.002 0.000 0.179 190 Q C 0.622 176.621 176.000 -0.000 0.000 2.892 190 Q CA 2.522 58.337 55.803 0.020 0.000 0.250 190 Q CB -1.710 27.044 28.738 0.026 0.000 0.245 190 Q HN 1.004 nan 8.270 nan 0.000 0.415 191 N N -0.289 118.414 118.700 0.005 0.000 2.328 191 N HA 0.377 5.119 4.740 0.002 0.000 0.247 191 N C -0.521 174.969 175.510 -0.033 0.000 1.165 191 N CA -0.169 52.874 53.050 -0.011 0.000 0.873 191 N CB 0.981 39.472 38.487 0.006 0.000 1.125 191 N HN -0.030 nan 8.380 nan 0.000 0.513 192 V N 1.419 121.298 119.914 -0.057 0.000 2.443 192 V HA 0.243 4.364 4.120 0.002 0.000 0.293 192 V C -0.797 175.145 176.094 -0.254 0.000 1.021 192 V CA -0.922 61.308 62.300 -0.117 0.000 0.848 192 V CB 1.190 32.992 31.823 -0.035 0.000 0.998 192 V HN 0.284 nan 8.190 nan 0.000 0.424 193 N N 3.152 121.612 118.700 -0.400 0.000 2.488 193 N HA 0.552 5.293 4.740 0.002 0.000 0.274 193 N C -0.735 174.272 175.510 -0.837 0.000 1.111 193 N CA -0.271 52.402 53.050 -0.629 0.000 0.974 193 N CB 1.730 39.719 38.487 -0.831 0.000 1.089 193 N HN 0.453 nan 8.380 nan 0.000 0.465 194 V N 1.358 120.853 119.914 -0.699 0.000 2.540 194 V HA 0.511 4.632 4.120 0.002 0.000 0.302 194 V C -0.181 175.568 176.094 -0.574 0.000 1.035 194 V CA -0.657 61.235 62.300 -0.679 0.000 0.873 194 V CB 1.839 33.194 31.823 -0.780 0.000 0.992 194 V HN 0.645 nan 8.190 nan 0.000 0.428 195 T N 4.034 118.286 114.554 -0.503 0.000 2.809 195 T HA 0.649 5.000 4.350 0.002 0.000 0.284 195 T C -0.606 173.803 174.700 -0.484 0.000 0.992 195 T CA -0.384 61.476 62.100 -0.400 0.000 0.957 195 T CB 1.582 70.377 68.868 -0.122 0.000 0.942 195 T HN 0.387 nan 8.240 nan 0.000 0.439 196 V N 3.815 123.241 119.914 -0.813 0.000 2.588 196 V HA 0.530 4.652 4.120 0.002 0.000 0.304 196 V C -0.425 175.323 176.094 -0.577 0.000 1.042 196 V CA -0.872 60.960 62.300 -0.780 0.000 0.877 196 V CB 1.981 32.993 31.823 -1.352 0.000 0.996 196 V HN 0.704 nan 8.190 nan 0.000 0.425 197 Q N 3.423 123.119 119.800 -0.173 0.000 2.394 197 Q HA 0.360 4.702 4.340 0.002 0.000 0.259 197 Q C -1.401 174.675 176.000 0.127 0.000 1.021 197 Q CA -0.145 55.633 55.803 -0.042 0.000 0.805 197 Q CB 1.507 30.243 28.738 -0.004 0.000 1.226 197 Q HN 0.853 nan 8.270 nan 0.000 0.476 198 D N 3.655 124.120 120.400 0.108 0.000 2.945 198 D HA 0.167 4.808 4.640 0.002 0.000 0.369 198 D C -0.901 175.505 176.300 0.177 0.000 1.294 198 D CA -0.189 53.896 54.000 0.142 0.000 0.778 198 D CB 0.290 41.211 40.800 0.201 0.000 1.188 198 D HN 0.311 nan 8.370 nan 0.000 0.479 199 K N 1.703 122.155 120.400 0.086 0.000 2.142 199 K HA 0.090 4.411 4.320 0.002 0.000 0.250 199 K C 0.473 177.058 176.600 -0.024 0.000 1.148 199 K CA -0.389 55.893 56.287 -0.008 0.000 1.040 199 K CB 0.060 32.534 32.500 -0.043 0.000 1.569 199 K HN 0.417 nan 8.250 nan 0.000 0.361 200 Y N 1.287 121.574 120.300 -0.021 0.000 2.544 200 Y HA 0.002 4.553 4.550 0.002 0.000 0.286 200 Y C 0.718 176.618 175.900 -0.001 0.000 1.141 200 Y CA 0.258 58.340 58.100 -0.031 0.000 1.299 200 Y CB -0.015 38.427 38.460 -0.030 0.000 1.030 200 Y HN 0.216 nan 8.280 nan 0.000 0.543 201 K N 0.768 120.909 120.400 -0.431 0.000 2.826 201 K HA 0.434 4.756 4.320 0.002 0.000 0.206 201 K C -0.509 175.993 176.600 -0.164 0.000 1.116 201 K CA -0.093 56.056 56.287 -0.230 0.000 1.045 201 K CB 0.105 32.445 32.500 -0.266 0.000 0.758 201 K HN 0.164 nan 8.250 nan 0.000 0.465 202 V N -0.901 118.921 119.914 -0.154 0.000 3.262 202 V HA 0.357 4.478 4.120 0.002 0.000 0.313 202 V C -0.060 175.980 176.094 -0.090 0.000 1.070 202 V CA -1.097 61.137 62.300 -0.110 0.000 1.049 202 V CB 0.662 32.419 31.823 -0.109 0.000 1.157 202 V HN 0.483 nan 8.190 nan 0.000 0.454 203 N N -0.159 118.509 118.700 -0.053 0.000 2.415 203 N HA 0.054 4.795 4.740 0.002 0.000 0.248 203 N C 0.512 175.990 175.510 -0.053 0.000 1.271 203 N CA 0.188 53.228 53.050 -0.016 0.000 0.913 203 N CB 0.084 38.587 38.487 0.027 0.000 1.129 203 N HN 0.847 nan 8.380 nan 0.000 0.444 204 Y N 0.413 120.619 120.300 -0.156 0.000 2.081 204 Y HA -0.329 4.222 4.550 0.003 0.000 0.280 204 Y C 1.389 177.222 175.900 -0.112 0.000 1.163 204 Y CA 2.280 60.261 58.100 -0.198 0.000 1.135 204 Y CB -0.289 38.106 38.460 -0.109 0.000 0.970 204 Y HN 0.619 nan 8.280 nan 0.000 0.498 205 D N 0.062 120.509 120.400 0.077 0.000 2.116 205 D HA -0.234 4.407 4.640 0.002 0.000 0.193 205 D C 2.073 178.307 176.300 -0.110 0.000 0.998 205 D CA 1.813 55.809 54.000 -0.008 0.000 0.836 205 D CB -0.449 40.386 40.800 0.059 0.000 0.951 205 D HN 0.613 nan 8.370 nan 0.000 0.449 206 E N 0.258 120.404 120.200 -0.090 0.000 2.106 206 E HA -0.213 4.138 4.350 0.002 0.000 0.192 206 E C 1.866 178.380 176.600 -0.142 0.000 0.984 206 E CA 0.942 57.285 56.400 -0.095 0.000 0.806 206 E CB 0.168 29.826 29.700 -0.070 0.000 0.750 206 E HN -0.073 nan 8.360 nan 0.000 0.458 207 K N 0.317 120.592 120.400 -0.209 0.000 2.002 207 K HA -0.115 4.206 4.320 0.002 0.000 0.209 207 K C 1.913 178.358 176.600 -0.258 0.000 1.048 207 K CA 1.573 57.717 56.287 -0.239 0.000 0.930 207 K CB -0.594 31.711 32.500 -0.325 0.000 0.714 207 K HN 0.030 nan 8.250 nan 0.000 0.438 208 V N 1.335 121.022 119.914 -0.379 0.000 2.407 208 V HA -0.224 3.898 4.120 0.002 0.000 0.248 208 V C 2.481 178.468 176.094 -0.179 0.000 1.055 208 V CA 2.154 64.265 62.300 -0.314 0.000 1.049 208 V CB -0.514 31.073 31.823 -0.393 0.000 0.662 208 V HN 0.433 nan 8.190 nan 0.000 0.455 209 K N 0.014 120.324 120.400 -0.149 0.000 2.097 209 K HA -0.149 4.172 4.320 0.002 0.000 0.205 209 K C 2.343 178.890 176.600 -0.089 0.000 1.050 209 K CA 1.657 57.885 56.287 -0.098 0.000 0.938 209 K CB -0.152 32.302 32.500 -0.076 0.000 0.718 209 K HN 0.442 nan 8.250 nan 0.000 0.442 210 S N 1.024 116.668 115.700 -0.094 0.000 2.383 210 S HA -0.084 4.387 4.470 0.002 0.000 0.227 210 S C 1.848 176.405 174.600 -0.072 0.000 1.026 210 S CA 1.188 59.343 58.200 -0.074 0.000 0.981 210 S CB -0.204 62.956 63.200 -0.067 0.000 0.818 210 S HN 0.269 nan 8.310 nan 0.000 0.472 211 I N 1.431 121.951 120.570 -0.083 0.000 2.179 211 I HA -0.223 3.948 4.170 0.002 0.000 0.242 211 I C 2.367 178.437 176.117 -0.078 0.000 1.088 211 I CA 1.273 62.531 61.300 -0.071 0.000 1.357 211 I CB -0.292 37.660 38.000 -0.080 0.000 1.051 211 I HN 0.208 nan 8.210 nan 0.000 0.409 212 K N 0.467 120.816 120.400 -0.085 0.000 2.097 212 K HA -0.172 4.150 4.320 0.002 0.000 0.206 212 K C 1.713 178.261 176.600 -0.085 0.000 1.049 212 K CA 1.453 57.691 56.287 -0.082 0.000 0.933 212 K CB -0.189 32.266 32.500 -0.076 0.000 0.717 212 K HN 0.279 nan 8.250 nan 0.000 0.442 213 D N 0.215 120.567 120.400 -0.080 0.000 2.097 213 D HA -0.107 4.535 4.640 0.002 0.000 0.195 213 D C 1.877 178.119 176.300 -0.097 0.000 0.989 213 D CA 1.336 55.289 54.000 -0.079 0.000 0.827 213 D CB -0.375 40.386 40.800 -0.064 0.000 0.966 213 D HN 0.099 nan 8.370 nan 0.000 0.456 214 T N 0.682 115.179 114.554 -0.095 0.000 2.821 214 T HA -0.095 4.256 4.350 0.002 0.000 0.267 214 T C 1.937 176.521 174.700 -0.194 0.000 1.046 214 T CA 0.723 62.754 62.100 -0.116 0.000 1.139 214 T CB -0.098 68.725 68.868 -0.075 0.000 0.871 214 T HN 0.114 nan 8.240 nan 0.000 0.454 215 M N 0.726 120.230 119.600 -0.161 0.000 2.254 215 M HA -0.090 4.391 4.480 0.002 0.000 0.265 215 M C 1.497 177.675 176.300 -0.203 0.000 1.066 215 M CA 1.421 56.609 55.300 -0.187 0.000 1.123 215 M CB -0.036 32.490 32.600 -0.123 0.000 1.388 215 M HN 0.003 nan 8.290 nan 0.000 0.425 216 D N 0.349 120.653 120.400 -0.160 0.000 2.097 216 D HA -0.220 4.421 4.640 0.002 0.000 0.195 216 D C 1.746 177.937 176.300 -0.181 0.000 0.989 216 D CA 1.416 55.332 54.000 -0.141 0.000 0.827 216 D CB -0.338 40.400 40.800 -0.104 0.000 0.966 216 D HN 0.542 nan 8.370 nan 0.000 0.456 217 E N -0.066 120.008 120.200 -0.210 0.000 2.110 217 E HA -0.142 4.209 4.350 0.002 0.000 0.193 217 E C 1.583 177.929 176.600 -0.423 0.000 0.988 217 E CA 1.207 57.462 56.400 -0.242 0.000 0.804 217 E CB 0.179 29.762 29.700 -0.195 0.000 0.745 217 E HN 0.145 nan 8.360 nan 0.000 0.458 218 T N 1.652 115.835 114.554 -0.619 0.000 2.737 218 T HA -0.164 4.187 4.350 0.002 0.000 0.265 218 T C 1.862 176.309 174.700 -0.423 0.000 1.038 218 T CA 1.781 63.359 62.100 -0.870 0.000 1.144 218 T CB -0.207 68.170 68.868 -0.819 0.000 0.866 218 T HN 0.406 nan 8.240 nan 0.000 0.434 219 M N 0.174 119.612 119.600 -0.269 0.000 2.630 219 M HA 0.206 4.687 4.480 0.002 0.000 0.254 219 M C 0.754 176.981 176.300 -0.122 0.000 1.092 219 M CA 1.234 56.440 55.300 -0.158 0.000 1.087 219 M CB -0.401 32.129 32.600 -0.116 0.000 1.453 219 M HN -0.064 nan 8.290 nan 0.000 0.509 220 N N 1.413 120.029 118.700 -0.141 0.000 2.214 220 N HA 0.095 4.836 4.740 0.002 0.000 0.214 220 N C -0.376 175.084 175.510 -0.084 0.000 1.132 220 N CA 0.102 53.095 53.050 -0.095 0.000 0.856 220 N CB 0.334 38.769 38.487 -0.086 0.000 1.020 220 N HN 0.410 nan 8.380 nan 0.000 0.509 221 N N -0.646 117.991 118.700 -0.105 0.000 2.595 221 N HA 0.045 4.786 4.740 0.002 0.000 0.291 221 N C 0.312 175.808 175.510 -0.024 0.000 1.706 221 N CA -0.015 53.002 53.050 -0.056 0.000 0.867 221 N CB 0.002 38.453 38.487 -0.059 0.000 1.414 221 N HN -0.062 nan 8.380 nan 0.000 0.492 222 S N -1.080 114.604 115.700 -0.027 0.000 2.481 222 S HA -0.009 4.463 4.470 0.002 0.000 0.231 222 S C 0.985 175.607 174.600 0.037 0.000 0.996 222 S CA 0.687 58.888 58.200 0.003 0.000 0.942 222 S CB -0.023 63.173 63.200 -0.007 0.000 0.768 222 S HN 0.225 nan 8.310 nan 0.000 0.520 223 E N 1.265 121.486 120.200 0.034 0.000 2.479 223 E HA 0.201 4.552 4.350 0.002 0.000 0.193 223 E C -0.178 176.456 176.600 0.057 0.000 1.049 223 E CA 0.037 56.463 56.400 0.043 0.000 0.870 223 E CB -0.053 29.666 29.700 0.031 0.000 0.944 223 E HN 0.374 nan 8.360 nan 0.000 0.492 224 D N 0.804 121.248 120.400 0.073 0.000 2.517 224 D HA 0.048 4.689 4.640 0.002 0.000 0.220 224 D C 0.849 177.210 176.300 0.101 0.000 1.158 224 D CA -0.005 54.050 54.000 0.092 0.000 0.992 224 D CB 0.163 41.039 40.800 0.126 0.000 1.058 224 D HN 0.140 nan 8.370 nan 0.000 0.516 225 L N 2.356 123.627 121.223 0.079 0.000 2.187 225 L HA -0.162 4.180 4.340 0.002 0.000 0.213 225 L C 1.773 178.685 176.870 0.070 0.000 1.100 225 L CA 0.743 55.632 54.840 0.081 0.000 0.765 225 L CB -0.382 41.721 42.059 0.073 0.000 0.904 225 L HN 0.345 nan 8.230 nan 0.000 0.437 226 N N -1.359 117.369 118.700 0.046 0.000 2.279 226 N HA -0.072 4.669 4.740 0.002 0.000 0.226 226 N C -0.097 175.372 175.510 -0.069 0.000 1.126 226 N CA -0.200 52.853 53.050 0.004 0.000 0.846 226 N CB -0.135 38.347 38.487 -0.007 0.000 1.050 226 N HN 0.391 nan 8.380 nan 0.000 0.502 227 H N 0.426 119.407 119.070 -0.149 0.000 2.476 227 H HA 0.418 4.976 4.556 0.002 0.000 0.328 227 H C -0.874 174.176 175.328 -0.463 0.000 1.073 227 H CA -0.666 55.182 56.048 -0.333 0.000 1.229 227 H CB 1.437 30.993 29.762 -0.344 0.000 1.432 227 H HN 0.033 nan 8.280 nan 0.000 0.477 228 L N 6.352 127.319 121.223 -0.426 0.000 2.272 228 L HA 0.294 4.635 4.340 0.002 0.000 0.289 228 L C -1.307 175.182 176.870 -0.634 0.000 1.032 228 L CA -0.721 53.763 54.840 -0.594 0.000 0.810 228 L CB 0.248 41.890 42.059 -0.695 0.000 1.205 228 L HN 0.751 nan 8.230 nan 0.000 0.422 229 Y N 5.489 125.534 120.300 -0.425 0.000 2.328 229 Y HA 0.472 5.023 4.550 0.002 0.000 0.333 229 Y C -0.025 175.688 175.900 -0.311 0.000 0.958 229 Y CA -0.515 57.401 58.100 -0.306 0.000 1.167 229 Y CB 1.466 39.791 38.460 -0.225 0.000 1.151 229 Y HN 0.347 nan 8.280 nan 0.000 0.470 230 I N 3.978 124.492 120.570 -0.094 0.000 2.410 230 I HA 0.280 4.451 4.170 0.002 0.000 0.286 230 I C -0.601 175.538 176.117 0.037 0.000 1.009 230 I CA -0.683 60.619 61.300 0.003 0.000 1.111 230 I CB 1.309 39.340 38.000 0.051 0.000 1.262 230 I HN 0.534 nan 8.210 nan 0.000 0.443 231 N N 6.815 125.528 118.700 0.023 0.000 2.518 231 N HA 0.360 5.102 4.740 0.002 0.000 0.254 231 N C -1.298 174.223 175.510 0.019 0.000 0.979 231 N CA -0.433 52.644 53.050 0.045 0.000 0.930 231 N CB 0.860 39.352 38.487 0.009 0.000 1.152 231 N HN 0.243 nan 8.380 nan 0.000 0.505 232 F N 1.274 121.258 119.950 0.057 0.000 2.421 232 F HA 0.153 4.681 4.527 0.002 0.000 0.358 232 F C 2.043 177.842 175.800 -0.002 0.000 1.115 232 F CA -0.287 57.745 58.000 0.054 0.000 1.160 232 F CB 1.120 40.165 39.000 0.076 0.000 1.123 232 F HN 0.398 nan 8.300 nan 0.000 0.508 233 T N -1.978 112.646 114.554 0.117 0.000 3.100 233 T HA 0.036 4.387 4.350 0.002 0.000 0.253 233 T C 0.751 175.482 174.700 0.052 0.000 1.118 233 T CA 0.055 62.187 62.100 0.053 0.000 1.058 233 T CB -0.408 68.479 68.868 0.032 0.000 0.953 233 T HN 0.421 nan 8.240 nan 0.000 0.515 234 S N 1.586 117.329 115.700 0.072 0.000 2.576 234 S HA 0.574 5.045 4.470 0.002 0.000 0.276 234 S C -0.598 173.994 174.600 -0.013 0.000 1.339 234 S CA -0.947 57.258 58.200 0.009 0.000 1.039 234 S CB 1.094 64.149 63.200 -0.243 0.000 0.902 234 S HN 0.326 nan 8.310 nan 0.000 0.516 235 L N 2.102 123.360 121.223 0.059 0.000 2.431 235 L HA 0.555 4.896 4.340 0.002 0.000 0.266 235 L C 0.093 177.090 176.870 0.213 0.000 0.978 235 L CA -0.212 54.660 54.840 0.053 0.000 0.822 235 L CB 2.134 44.100 42.059 -0.155 0.000 1.310 235 L HN 1.028 nan 8.230 nan 0.000 0.409 236 S N 2.356 118.200 115.700 0.240 0.000 2.579 236 S HA 0.341 4.812 4.470 0.002 0.000 0.275 236 S C 0.390 175.187 174.600 0.328 0.000 1.345 236 S CA -0.170 58.222 58.200 0.321 0.000 1.031 236 S CB 0.804 64.238 63.200 0.390 0.000 0.892 236 S HN 0.848 nan 8.310 nan 0.000 0.529 237 S N 1.153 117.016 115.700 0.271 0.000 2.573 237 S HA 0.400 4.872 4.470 0.002 0.000 0.277 237 S C 1.232 175.824 174.600 -0.014 0.000 1.346 237 S CA -0.074 58.176 58.200 0.084 0.000 1.034 237 S CB 0.068 63.241 63.200 -0.045 0.000 0.879 237 S HN 1.049 nan 8.310 nan 0.000 0.528 238 G N 0.740 109.390 108.800 -0.249 0.000 3.126 238 G HA2 0.443 4.404 3.960 0.002 0.000 0.224 238 G HA3 0.443 4.404 3.960 0.002 0.000 0.224 238 G C 0.957 175.488 174.900 -0.616 0.000 1.142 238 G CA 0.295 45.229 45.100 -0.278 0.000 0.759 238 G HN 1.650 nan 8.290 nan 0.000 0.550 239 G N -0.419 107.671 108.800 -1.183 0.000 2.194 239 G HA2 -0.163 3.799 3.960 0.002 0.000 0.236 239 G HA3 -0.163 3.799 3.960 0.002 0.000 0.236 239 G C 0.532 174.836 174.900 -0.995 0.000 0.987 239 G CA 0.982 45.072 45.100 -1.683 0.000 0.635 239 G HN 1.431 nan 8.290 nan 0.000 0.520 240 T N -3.268 110.733 114.554 -0.921 0.000 2.910 240 T HA 0.823 5.174 4.350 0.002 0.000 0.287 240 T C 1.432 175.695 174.700 -0.729 0.000 1.050 240 T CA 0.481 62.066 62.100 -0.858 0.000 1.011 240 T CB 1.645 69.663 68.868 -1.416 0.000 1.195 240 T HN 1.351 nan 8.240 nan 0.000 0.540 241 A N 0.053 122.569 122.820 -0.506 0.000 2.066 241 A HA 0.107 4.428 4.320 0.002 0.000 0.218 241 A C 1.881 179.348 177.584 -0.195 0.000 1.157 241 A CA 0.883 52.765 52.037 -0.259 0.000 0.670 241 A CB -0.892 18.060 19.000 -0.081 0.000 0.804 241 A HN 0.928 nan 8.150 nan 0.000 0.453 242 W N 0.023 121.221 121.300 -0.171 0.000 3.003 242 W HA 0.143 4.804 4.660 0.002 0.000 0.257 242 W C 0.147 176.472 176.519 -0.323 0.000 1.308 242 W CA 0.498 57.726 57.345 -0.195 0.000 1.529 242 W CB -0.771 28.602 29.460 -0.146 0.000 1.115 242 W HN 0.566 nan 8.180 nan 0.000 0.659 243 N N 0.892 119.236 118.700 -0.593 0.000 2.451 243 N HA 0.036 4.778 4.740 0.002 0.000 0.271 243 N C -0.201 174.846 175.510 -0.771 0.000 1.410 243 N CA -0.104 52.482 53.050 -0.775 0.000 0.884 243 N CB -0.373 37.790 38.487 -0.540 0.000 1.332 243 N HN -0.054 nan 8.380 nan 0.000 0.498 244 S N -0.790 114.578 115.700 -0.553 0.000 2.655 244 S HA 0.447 4.919 4.470 0.002 0.000 0.265 244 S C -1.569 172.952 174.600 -0.132 0.000 1.240 244 S CA -0.920 57.097 58.200 -0.305 0.000 0.986 244 S CB 1.342 64.425 63.200 -0.195 0.000 0.985 244 S HN -0.134 nan 8.310 nan 0.000 0.562 245 P HA -0.060 nan 4.420 nan 0.000 0.218 245 P C 1.020 178.532 177.300 0.353 0.000 1.149 245 P CA 0.938 64.235 63.100 0.329 0.000 0.817 245 P CB -0.145 31.784 31.700 0.381 0.000 0.785 246 Y N -0.065 120.305 120.300 0.117 0.000 2.200 246 Y HA -0.150 4.402 4.550 0.002 0.000 0.290 246 Y C 2.664 178.460 175.900 -0.174 0.000 1.137 246 Y CA 1.770 59.731 58.100 -0.232 0.000 1.163 246 Y CB -0.782 37.389 38.460 -0.482 0.000 0.988 246 Y HN -0.114 nan 8.280 nan 0.000 0.518 247 S N -0.734 114.903 115.700 -0.104 0.000 2.356 247 S HA -0.230 4.241 4.470 0.002 0.000 0.223 247 S C 1.904 176.366 174.600 -0.231 0.000 1.032 247 S CA 1.752 59.819 58.200 -0.221 0.000 1.005 247 S CB -0.714 62.319 63.200 -0.279 0.000 0.867 247 S HN 0.570 nan 8.310 nan 0.000 0.449 248 Y N 1.721 121.982 120.300 -0.065 0.000 2.181 248 Y HA 0.091 4.643 4.550 0.003 0.000 0.288 248 Y C 2.834 178.687 175.900 -0.078 0.000 1.146 248 Y CA 0.414 58.522 58.100 0.014 0.000 1.164 248 Y CB -1.326 37.211 38.460 0.128 0.000 0.982 248 Y HN 0.360 nan 8.280 nan 0.000 0.515 249 A N -0.071 122.765 122.820 0.027 0.000 1.933 249 A HA -0.215 4.106 4.320 0.002 0.000 0.218 249 A C 2.458 179.636 177.584 -0.678 0.000 1.175 249 A CA 2.104 54.064 52.037 -0.128 0.000 0.628 249 A CB -1.161 17.909 19.000 0.116 0.000 0.814 249 A HN 0.502 nan 8.150 nan 0.000 0.444 250 S N 0.185 115.219 115.700 -1.110 0.000 2.442 250 S HA -0.148 4.324 4.470 0.002 0.000 0.236 250 S C 1.866 175.811 174.600 -1.091 0.000 1.007 250 S CA 1.825 58.882 58.200 -1.905 0.000 0.965 250 S CB -0.566 61.882 63.200 -1.254 0.000 0.773 250 S HN 0.894 nan 8.310 nan 0.000 0.504 251 S N 1.145 116.538 115.700 -0.511 0.000 2.506 251 S HA 0.298 4.769 4.470 0.002 0.000 0.230 251 S C 1.795 176.342 174.600 -0.089 0.000 1.066 251 S CA 0.158 58.222 58.200 -0.228 0.000 0.940 251 S CB -0.792 62.360 63.200 -0.080 0.000 0.818 251 S HN 0.456 nan 8.310 nan 0.000 0.518 252 I N 2.884 123.441 120.570 -0.021 0.000 2.252 252 I HA -0.164 4.007 4.170 0.002 0.000 0.245 252 I C 2.266 178.356 176.117 -0.045 0.000 1.102 252 I CA 1.157 62.450 61.300 -0.012 0.000 1.385 252 I CB -0.591 37.403 38.000 -0.009 0.000 1.064 252 I HN 0.265 nan 8.210 nan 0.000 0.414 253 N N 0.918 119.576 118.700 -0.069 0.000 2.043 253 N HA -0.149 4.592 4.740 0.002 0.000 0.193 253 N C -0.761 174.761 175.510 0.020 0.000 1.037 253 N CA 1.637 54.697 53.050 0.018 0.000 0.851 253 N CB -1.829 36.741 38.487 0.138 0.000 1.027 253 N HN 0.258 nan 8.380 nan 0.000 0.422 254 P HA -0.064 nan 4.420 nan 0.000 0.217 254 P C 1.309 178.606 177.300 -0.004 0.000 1.151 254 P CA 1.101 64.213 63.100 0.021 0.000 0.828 254 P CB 0.082 31.792 31.700 0.017 0.000 0.788 255 E N 0.149 120.337 120.200 -0.020 0.000 2.031 255 E HA -0.165 4.186 4.350 0.002 0.000 0.193 255 E C 1.883 178.469 176.600 -0.024 0.000 0.994 255 E CA 1.402 57.792 56.400 -0.015 0.000 0.800 255 E CB -1.033 28.663 29.700 -0.006 0.000 0.752 255 E HN -0.017 nan 8.360 nan 0.000 0.447 256 I N 0.993 121.545 120.570 -0.030 0.000 2.315 256 I HA -0.122 4.049 4.170 0.002 0.000 0.248 256 I C 2.385 178.482 176.117 -0.034 0.000 1.117 256 I CA 1.273 62.552 61.300 -0.036 0.000 1.404 256 I CB -1.714 36.264 38.000 -0.037 0.000 1.071 256 I HN 0.232 nan 8.210 nan 0.000 0.419 257 A N 1.002 123.806 122.820 -0.028 0.000 1.908 257 A HA -0.254 4.068 4.320 0.002 0.000 0.218 257 A C 2.228 179.791 177.584 -0.036 0.000 1.181 257 A CA 1.995 54.008 52.037 -0.040 0.000 0.627 257 A CB -0.947 18.029 19.000 -0.039 0.000 0.818 257 A HN 0.513 nan 8.150 nan 0.000 0.445 258 N N -0.270 118.416 118.700 -0.023 0.000 2.244 258 N HA -0.169 4.573 4.740 0.002 0.000 0.183 258 N C 0.904 176.399 175.510 -0.025 0.000 1.016 258 N CA 1.472 54.511 53.050 -0.019 0.000 0.866 258 N CB -0.231 38.250 38.487 -0.011 0.000 0.980 258 N HN 0.389 nan 8.380 nan 0.000 0.430 259 D N 1.101 121.483 120.400 -0.030 0.000 2.104 259 D HA -0.116 4.526 4.640 0.002 0.000 0.194 259 D C 2.091 178.368 176.300 -0.038 0.000 0.994 259 D CA 0.800 54.779 54.000 -0.035 0.000 0.830 259 D CB -0.232 40.542 40.800 -0.043 0.000 0.959 259 D HN 0.407 nan 8.370 nan 0.000 0.452 260 I N 0.791 121.336 120.570 -0.043 0.000 2.179 260 I HA -0.234 3.937 4.170 0.002 0.000 0.242 260 I C 2.512 178.606 176.117 -0.038 0.000 1.088 260 I CA 0.946 62.219 61.300 -0.045 0.000 1.357 260 I CB -0.231 37.737 38.000 -0.053 0.000 1.051 260 I HN -0.044 nan 8.210 nan 0.000 0.409 261 K N 0.623 121.002 120.400 -0.035 0.000 2.032 261 K HA -0.230 4.092 4.320 0.002 0.000 0.209 261 K C 2.252 178.839 176.600 -0.021 0.000 1.048 261 K CA 1.429 57.700 56.287 -0.027 0.000 0.927 261 K CB 0.068 32.554 32.500 -0.024 0.000 0.712 261 K HN 0.236 nan 8.250 nan 0.000 0.441 262 Q N 0.567 120.355 119.800 -0.021 0.000 2.123 262 Q HA -0.093 4.249 4.340 0.002 0.000 0.199 262 Q C 1.853 177.841 176.000 -0.020 0.000 0.966 262 Q CA 1.367 57.159 55.803 -0.018 0.000 0.845 262 Q CB 0.029 28.756 28.738 -0.018 0.000 0.907 262 Q HN 0.356 nan 8.270 nan 0.000 0.439 263 K N 0.492 120.877 120.400 -0.026 0.000 2.186 263 K HA -0.015 4.306 4.320 0.002 0.000 0.202 263 K C 0.518 177.103 176.600 -0.025 0.000 1.052 263 K CA 0.075 56.346 56.287 -0.028 0.000 0.965 263 K CB 0.106 32.584 32.500 -0.036 0.000 0.746 263 K HN 0.096 nan 8.250 nan 0.000 0.457 264 N N 1.416 120.101 118.700 -0.025 0.000 2.696 264 N HA -0.099 4.642 4.740 0.002 0.000 0.256 264 N C -2.561 172.937 175.510 -0.020 0.000 1.031 264 N CA 0.345 53.383 53.050 -0.020 0.000 0.730 264 N CB -0.351 38.128 38.487 -0.013 0.000 0.894 264 N HN 0.209 nan 8.380 nan 0.000 0.544 265 P HA 0.179 nan 4.420 nan 0.000 0.277 265 P C 0.813 178.103 177.300 -0.016 0.000 1.271 265 P CA 0.013 63.096 63.100 -0.028 0.000 0.795 265 P CB 0.388 32.061 31.700 -0.045 0.000 1.101 266 T N -3.452 111.094 114.554 -0.013 0.000 3.086 266 T HA 0.225 4.577 4.350 0.002 0.000 0.250 266 T C 0.675 175.383 174.700 0.014 0.000 1.074 266 T CA -0.161 61.943 62.100 0.006 0.000 0.988 266 T CB 0.082 68.957 68.868 0.012 0.000 0.988 266 T HN 0.573 nan 8.240 nan 0.000 0.530 267 R N 0.278 120.773 120.500 -0.008 0.000 2.633 267 R HA 0.445 4.786 4.340 0.002 0.000 0.255 267 R C -0.565 175.706 176.300 -0.048 0.000 1.106 267 R CA -0.346 55.753 56.100 -0.002 0.000 0.959 267 R CB 1.641 31.946 30.300 0.009 0.000 1.259 267 R HN 0.067 nan 8.270 nan 0.000 0.453 268 V N 0.411 120.309 119.914 -0.026 0.000 3.382 268 V HA 0.655 4.776 4.120 0.002 0.000 0.296 268 V C 0.656 176.731 176.094 -0.031 0.000 1.529 268 V CA 0.594 62.857 62.300 -0.061 0.000 1.048 268 V CB 0.053 31.847 31.823 -0.047 0.000 0.878 268 V HN 1.198 nan 8.190 nan 0.000 0.442 269 G N 0.157 108.992 108.800 0.058 0.000 2.660 269 G HA2 -0.196 3.766 3.960 0.002 0.000 0.215 269 G HA3 -0.196 3.766 3.960 0.002 0.000 0.215 269 G C -1.022 174.087 174.900 0.348 0.000 1.345 269 G CA -0.174 45.024 45.100 0.163 0.000 0.877 269 G HN 0.550 nan 8.290 nan 0.000 0.549 270 W N 0.604 121.921 121.300 0.027 0.000 2.367 270 W HA 0.548 5.209 4.660 0.003 0.000 0.329 270 W C 0.287 176.757 176.519 -0.080 0.000 1.066 270 W CA -1.129 56.210 57.345 -0.010 0.000 1.435 270 W CB 0.755 30.210 29.460 -0.008 0.000 1.296 270 W HN 0.421 nan 8.180 nan 0.000 0.401 271 V N 6.817 126.791 119.914 0.101 0.000 2.334 271 V HA 0.218 4.340 4.120 0.002 0.000 0.267 271 V C 0.299 176.350 176.094 -0.072 0.000 1.040 271 V CA -0.671 61.627 62.300 -0.004 0.000 0.866 271 V CB 0.361 32.183 31.823 -0.002 0.000 1.019 271 V HN 0.110 nan 8.190 nan 0.000 0.468 272 I N 6.171 126.625 120.570 -0.192 0.000 2.297 272 I HA 0.397 4.568 4.170 0.002 0.000 0.291 272 I C 0.300 176.376 176.117 -0.069 0.000 1.033 272 I CA -0.112 61.041 61.300 -0.246 0.000 1.253 272 I CB 1.000 38.576 38.000 -0.706 0.000 1.396 272 I HN 0.815 nan 8.210 nan 0.000 0.476 273 Q N 4.602 124.416 119.800 0.023 0.000 2.359 273 Q HA 0.594 4.936 4.340 0.002 0.000 0.275 273 Q C -1.342 174.762 176.000 0.172 0.000 1.082 273 Q CA -0.947 54.922 55.803 0.109 0.000 0.849 273 Q CB 2.443 31.254 28.738 0.121 0.000 1.377 273 Q HN 0.369 nan 8.270 nan 0.000 0.452 274 D N 0.030 120.561 120.400 0.218 0.000 2.294 274 D HA 0.224 4.866 4.640 0.002 0.000 0.250 274 D C -0.838 175.645 176.300 0.306 0.000 1.058 274 D CA -0.100 54.036 54.000 0.226 0.000 0.950 274 D CB 0.374 41.365 40.800 0.318 0.000 1.158 274 D HN 0.608 nan 8.370 nan 0.000 0.453 275 Y N -0.286 120.167 120.300 0.256 0.000 2.980 275 Y HA -0.254 4.298 4.550 0.003 0.000 0.199 275 Y C 0.735 176.797 175.900 0.271 0.000 1.319 275 Y CA -0.095 58.177 58.100 0.287 0.000 0.877 275 Y CB -1.151 37.578 38.460 0.449 0.000 1.259 275 Y HN 0.326 nan 8.280 nan 0.000 0.437 276 I N 2.980 123.688 120.570 0.230 0.000 2.517 276 I HA 0.125 4.297 4.170 0.002 0.000 0.285 276 I C 0.277 176.499 176.117 0.176 0.000 1.106 276 I CA 0.179 61.558 61.300 0.132 0.000 1.402 276 I CB 0.125 38.049 38.000 -0.126 0.000 1.399 276 I HN 0.653 nan 8.210 nan 0.000 0.535 277 N N 4.478 123.310 118.700 0.220 0.000 3.449 277 N HA 0.230 4.972 4.740 0.002 0.000 0.312 277 N C -1.306 174.341 175.510 0.229 0.000 1.557 277 N CA -0.759 52.408 53.050 0.195 0.000 0.864 277 N CB 0.624 39.184 38.487 0.122 0.000 1.799 277 N HN 0.445 nan 8.380 nan 0.000 0.554 278 E N -1.122 119.162 120.200 0.140 0.000 2.789 278 E HA 0.187 4.538 4.350 0.002 0.000 0.208 278 E C 0.186 176.771 176.600 -0.026 0.000 0.988 278 E CA -0.125 56.361 56.400 0.142 0.000 1.092 278 E CB 0.585 30.431 29.700 0.245 0.000 1.066 278 E HN 0.496 nan 8.360 nan 0.000 0.465 279 K N 0.349 120.581 120.400 -0.281 0.000 2.098 279 K HA 0.014 4.335 4.320 0.002 0.000 0.203 279 K C 0.110 176.466 176.600 -0.407 0.000 1.051 279 K CA 0.728 56.711 56.287 -0.507 0.000 0.957 279 K CB 0.490 32.361 32.500 -1.048 0.000 0.738 279 K HN 0.021 nan 8.250 nan 0.000 0.447 280 W N 0.758 122.102 121.300 0.073 0.000 2.520 280 W HA 0.395 5.057 4.660 0.002 0.000 0.323 280 W C -0.250 176.279 176.519 0.018 0.000 1.062 280 W CA -1.051 56.314 57.345 0.034 0.000 1.215 280 W CB 1.052 30.519 29.460 0.011 0.000 1.340 280 W HN -0.112 nan 8.180 nan 0.000 0.516 281 S N 2.731 118.562 115.700 0.218 0.000 2.513 281 S HA 0.691 5.163 4.470 0.002 0.000 0.299 281 S C -2.304 172.347 174.600 0.085 0.000 1.087 281 S CA -1.264 57.003 58.200 0.112 0.000 1.012 281 S CB 1.249 64.498 63.200 0.081 0.000 1.044 281 S HN 0.106 nan 8.310 nan 0.000 0.485 282 P HA 0.290 nan 4.420 nan 0.000 0.272 282 P C -1.049 176.240 177.300 -0.019 0.000 1.240 282 P CA -0.463 62.640 63.100 0.005 0.000 0.791 282 P CB 0.331 32.021 31.700 -0.016 0.000 0.978 283 L N 2.209 123.363 121.223 -0.116 0.000 2.281 283 L HA 0.102 4.443 4.340 0.002 0.000 0.285 283 L C 1.631 178.277 176.870 -0.375 0.000 1.074 283 L CA -0.525 54.136 54.840 -0.298 0.000 0.817 283 L CB 0.648 42.359 42.059 -0.581 0.000 1.168 283 L HN 0.409 nan 8.230 nan 0.000 0.434 284 L N 5.363 126.451 121.223 -0.225 0.000 1.970 284 L HA -0.257 4.084 4.340 0.002 0.000 0.212 284 L C 2.333 179.081 176.870 -0.204 0.000 1.071 284 L CA 2.215 56.976 54.840 -0.132 0.000 0.751 284 L CB -0.690 41.385 42.059 0.026 0.000 0.889 284 L HN 0.670 nan 8.230 nan 0.000 0.432 285 Y N -1.035 119.184 120.300 -0.134 0.000 2.256 285 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 285 Y C 2.572 178.281 175.900 -0.319 0.000 1.155 285 Y CA 1.526 59.486 58.100 -0.233 0.000 1.203 285 Y CB -1.417 36.883 38.460 -0.267 0.000 0.980 285 Y HN 0.451 nan 8.280 nan 0.000 0.530 286 Q N 0.498 119.865 119.800 -0.721 0.000 2.046 286 Q HA -0.180 4.161 4.340 0.002 0.000 0.200 286 Q C 1.923 177.784 176.000 -0.232 0.000 0.975 286 Q CA 1.690 57.233 55.803 -0.434 0.000 0.836 286 Q CB 0.026 28.534 28.738 -0.384 0.000 0.896 286 Q HN 0.496 nan 8.270 nan 0.000 0.428 287 E N -0.150 119.919 120.200 -0.218 0.000 2.150 287 E HA -0.124 4.227 4.350 0.002 0.000 0.193 287 E C 2.119 178.641 176.600 -0.131 0.000 0.985 287 E CA 0.849 57.170 56.400 -0.133 0.000 0.814 287 E CB -0.138 29.498 29.700 -0.108 0.000 0.752 287 E HN 0.243 nan 8.360 nan 0.000 0.466 288 V N 1.512 121.330 119.914 -0.159 0.000 2.358 288 V HA -0.219 3.903 4.120 0.002 0.000 0.246 288 V C 2.381 178.339 176.094 -0.228 0.000 1.047 288 V CA 1.314 63.524 62.300 -0.150 0.000 1.035 288 V CB -0.402 31.341 31.823 -0.133 0.000 0.658 288 V HN 0.193 nan 8.190 nan 0.000 0.452 289 I N -0.430 119.923 120.570 -0.362 0.000 2.252 289 I HA -0.224 3.947 4.170 0.002 0.000 0.245 289 I C 2.667 178.645 176.117 -0.231 0.000 1.102 289 I CA 1.481 62.449 61.300 -0.554 0.000 1.385 289 I CB -0.395 37.170 38.000 -0.726 0.000 1.064 289 I HN 0.190 nan 8.210 nan 0.000 0.414 290 R N 0.767 121.191 120.500 -0.128 0.000 2.193 290 R HA -0.063 4.278 4.340 0.002 0.000 0.229 290 R C 2.111 178.399 176.300 -0.021 0.000 1.110 290 R CA 1.034 57.111 56.100 -0.039 0.000 0.988 290 R CB -0.307 29.978 30.300 -0.025 0.000 0.871 290 R HN 0.330 nan 8.270 nan 0.000 0.458 291 A N 0.953 123.748 122.820 -0.041 0.000 2.239 291 A HA -0.042 4.279 4.320 0.002 0.000 0.209 291 A C 0.980 178.579 177.584 0.025 0.000 1.171 291 A CA 0.709 52.738 52.037 -0.013 0.000 0.768 291 A CB -0.115 18.870 19.000 -0.024 0.000 0.790 291 A HN 0.234 nan 8.150 nan 0.000 0.478 292 N N 0.315 119.043 118.700 0.046 0.000 2.270 292 N HA -0.027 4.715 4.740 0.002 0.000 0.198 292 N C 1.309 176.878 175.510 0.098 0.000 1.117 292 N CA 0.667 53.781 53.050 0.106 0.000 0.845 292 N CB 0.191 38.794 38.487 0.193 0.000 0.980 292 N HN 0.799 nan 8.380 nan 0.000 0.486 293 K N 0.689 121.129 120.400 0.067 0.000 2.113 293 K HA -0.138 4.183 4.320 0.002 0.000 0.208 293 K C 1.843 178.477 176.600 0.057 0.000 1.047 293 K CA 1.826 58.149 56.287 0.060 0.000 0.928 293 K CB -0.319 32.205 32.500 0.039 0.000 0.716 293 K HN 0.047 nan 8.250 nan 0.000 0.446 294 S N 1.175 116.907 115.700 0.053 0.000 2.453 294 S HA -0.002 4.470 4.470 0.002 0.000 0.231 294 S C 1.959 176.594 174.600 0.059 0.000 1.005 294 S CA 0.479 58.708 58.200 0.048 0.000 0.949 294 S CB -0.465 62.759 63.200 0.040 0.000 0.774 294 S HN 0.339 nan 8.310 nan 0.000 0.510 295 L N 0.639 121.908 121.223 0.077 0.000 2.313 295 L HA 0.231 4.572 4.340 0.002 0.000 0.214 295 L C 1.283 178.200 176.870 0.078 0.000 1.119 295 L CA 0.321 55.212 54.840 0.085 0.000 0.809 295 L CB -0.545 41.582 42.059 0.114 0.000 0.933 295 L HN 0.316 nan 8.230 nan 0.000 0.449 296 I N 0.000 120.616 120.570 0.076 0.000 2.984 296 I HA 0.000 4.171 4.170 0.002 0.000 0.288 296 I CA 0.000 61.340 61.300 0.067 0.000 1.566 296 I CB 0.000 38.041 38.000 0.069 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494