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 1lo2_1_X DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 V N 1.180 121.085 119.914 -0.016 0.000 2.383 2 V HA 0.426 4.546 4.120 0.000 0.000 0.275 2 V C 0.209 176.294 176.094 -0.014 0.000 1.036 2 V CA -0.582 61.708 62.300 -0.016 0.000 0.889 2 V CB 0.846 32.663 31.823 -0.009 0.000 0.985 2 V HN 0.281 nan 8.190 nan 0.000 0.459 3 L N 5.551 126.777 121.223 0.005 0.000 2.309 3 L HA 0.606 4.947 4.340 0.000 0.000 0.282 3 L C -0.245 176.640 176.870 0.025 0.000 1.036 3 L CA -0.532 54.319 54.840 0.020 0.000 0.806 3 L CB 1.556 43.635 42.059 0.034 0.000 1.220 3 L HN 0.412 nan 8.230 nan 0.000 0.429 4 M N 2.129 121.747 119.600 0.031 0.000 2.180 4 M HA 0.363 4.844 4.480 0.000 0.000 0.350 4 M C -0.398 175.954 176.300 0.086 0.000 1.125 4 M CA -0.345 54.980 55.300 0.042 0.000 1.031 4 M CB 1.238 33.837 32.600 -0.001 0.000 1.623 4 M HN 0.445 nan 8.290 nan 0.000 0.451 5 T N 3.481 118.097 114.554 0.104 0.000 2.791 5 T HA 0.469 4.819 4.350 0.000 0.000 0.288 5 T C -0.086 174.708 174.700 0.156 0.000 0.999 5 T CA -0.609 61.561 62.100 0.117 0.000 0.952 5 T CB 1.402 70.329 68.868 0.098 0.000 0.938 5 T HN 0.485 nan 8.240 nan 0.000 0.444 6 Q N 2.029 121.927 119.800 0.163 0.000 2.245 6 Q HA 0.648 4.988 4.340 0.000 0.000 0.256 6 Q C -0.301 175.814 176.000 0.192 0.000 0.942 6 Q CA -0.750 55.179 55.803 0.209 0.000 0.896 6 Q CB 1.580 30.444 28.738 0.210 0.000 1.272 6 Q HN 0.805 nan 8.270 nan 0.000 0.442 7 T N -0.402 114.301 114.554 0.249 0.000 2.952 7 T HA 0.600 4.950 4.350 0.000 0.000 0.305 7 T C -2.811 172.065 174.700 0.293 0.000 1.064 7 T CA -1.758 60.480 62.100 0.230 0.000 1.008 7 T CB 1.997 70.990 68.868 0.208 0.000 1.078 7 T HN 0.295 nan 8.240 nan 0.000 0.459 8 P HA 0.425 nan 4.420 nan 0.000 0.281 8 P C 0.597 177.951 177.300 0.091 0.000 1.281 8 P CA -0.910 62.264 63.100 0.123 0.000 0.811 8 P CB 1.497 33.255 31.700 0.097 0.000 1.154 9 L N -0.966 120.292 121.223 0.058 0.000 2.478 9 L HA 0.074 4.414 4.340 0.000 0.000 0.223 9 L C 1.241 178.126 176.870 0.025 0.000 1.140 9 L CA 1.084 55.947 54.840 0.037 0.000 0.842 9 L CB -0.152 41.916 42.059 0.015 0.000 0.953 9 L HN 0.419 nan 8.230 nan 0.000 0.452 10 S N 0.227 115.944 115.700 0.027 0.000 2.668 10 S HA 0.436 4.906 4.470 0.000 0.000 0.277 10 S C -1.292 173.332 174.600 0.040 0.000 1.170 10 S CA -0.602 57.614 58.200 0.028 0.000 0.994 10 S CB 1.511 64.706 63.200 -0.009 0.000 1.051 10 S HN 0.034 nan 8.310 nan 0.000 0.484 11 L N 7.274 128.528 121.223 0.053 0.000 2.324 11 L HA 0.663 5.003 4.340 0.000 0.000 0.274 11 L C -2.513 174.398 176.870 0.069 0.000 1.012 11 L CA -1.757 53.111 54.840 0.047 0.000 0.859 11 L CB 1.591 43.655 42.059 0.008 0.000 1.224 11 L HN 0.419 nan 8.230 nan 0.000 0.429 12 P HA 0.285 nan 4.420 nan 0.000 0.282 12 P C -0.960 176.396 177.300 0.094 0.000 1.262 12 P CA -0.081 63.102 63.100 0.137 0.000 0.773 12 P CB 1.526 33.343 31.700 0.194 0.000 0.879 13 V N 0.527 120.489 119.914 0.080 0.000 3.141 13 V HA 0.758 4.879 4.120 0.000 0.000 0.312 13 V C -0.316 175.797 176.094 0.032 0.000 1.157 13 V CA -0.982 61.342 62.300 0.039 0.000 1.041 13 V CB 1.891 33.718 31.823 0.007 0.000 1.071 13 V HN 0.427 nan 8.190 nan 0.000 0.441 14 S N 1.430 117.136 115.700 0.010 0.000 2.532 14 S HA 0.729 5.199 4.470 0.000 0.000 0.301 14 S C -0.366 174.228 174.600 -0.011 0.000 1.083 14 S CA -0.684 57.515 58.200 -0.001 0.000 1.025 14 S CB 1.424 64.621 63.200 -0.005 0.000 1.056 14 S HN 0.738 nan 8.310 nan 0.000 0.494 15 L N 2.058 123.273 121.223 -0.012 0.000 2.514 15 L HA 0.319 4.659 4.340 0.000 0.000 0.280 15 L C 1.557 178.411 176.870 -0.026 0.000 1.223 15 L CA 0.711 55.541 54.840 -0.017 0.000 0.864 15 L CB -0.232 41.819 42.059 -0.013 0.000 1.118 15 L HN 1.098 nan 8.230 nan 0.000 0.494 16 G N 1.235 110.014 108.800 -0.036 0.000 2.195 16 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 16 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 16 G C 0.041 174.911 174.900 -0.050 0.000 0.984 16 G CA -0.122 44.953 45.100 -0.042 0.000 0.633 16 G HN 0.630 nan 8.290 nan 0.000 0.525 17 D N 0.644 121.013 120.400 -0.051 0.000 2.382 17 D HA 0.450 5.090 4.640 0.000 0.000 0.245 17 D C 0.599 176.849 176.300 -0.084 0.000 1.120 17 D CA 0.179 54.146 54.000 -0.055 0.000 0.890 17 D CB 0.846 41.620 40.800 -0.043 0.000 1.201 17 D HN 0.485 nan 8.370 nan 0.000 0.433 18 Q N 1.557 121.309 119.800 -0.080 0.000 2.296 18 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 18 Q C -1.021 174.913 176.000 -0.110 0.000 0.942 18 Q CA -0.697 55.044 55.803 -0.103 0.000 0.939 18 Q CB 0.905 29.595 28.738 -0.080 0.000 1.198 18 Q HN 0.368 nan 8.270 nan 0.000 0.429 19 V N 0.559 120.376 119.914 -0.162 0.000 2.864 19 V HA 0.828 4.948 4.120 0.000 0.000 0.314 19 V C -0.800 175.140 176.094 -0.256 0.000 1.073 19 V CA -0.678 61.511 62.300 -0.184 0.000 0.956 19 V CB 2.299 33.998 31.823 -0.207 0.000 1.023 19 V HN 0.689 nan 8.190 nan 0.000 0.435 20 S N 3.697 119.221 115.700 -0.293 0.000 2.733 20 S HA 0.704 5.174 4.470 0.000 0.000 0.294 20 S C -0.642 173.409 174.600 -0.915 0.000 1.149 20 S CA -0.354 57.542 58.200 -0.506 0.000 1.034 20 S CB 1.027 64.041 63.200 -0.311 0.000 1.015 20 S HN 0.720 nan 8.310 nan 0.000 0.486 21 I N 3.562 123.566 120.570 -0.943 0.000 2.412 21 I HA 0.531 4.702 4.170 0.000 0.000 0.296 21 I C -1.089 174.524 176.117 -0.841 0.000 0.987 21 I CA -0.671 60.151 61.300 -0.798 0.000 1.180 21 I CB 1.181 38.907 38.000 -0.458 0.000 1.340 21 I HN 0.480 nan 8.210 nan 0.000 0.455 22 F N 4.448 124.499 119.950 0.169 0.000 2.507 22 F HA 0.591 5.118 4.527 0.000 0.000 0.327 22 F C -0.009 176.022 175.800 0.385 0.000 1.068 22 F CA -0.872 57.289 58.000 0.269 0.000 0.965 22 F CB 1.542 40.629 39.000 0.146 0.000 1.192 22 F HN 0.319 nan 8.300 nan 0.000 0.476 23 c N 1.542 120.498 118.600 0.593 0.000 2.446 23 c HA 0.759 5.329 4.570 0.000 0.000 0.329 23 c C -0.849 173.469 174.090 0.379 0.000 1.166 23 c CA -0.093 56.482 56.329 0.409 0.000 1.341 23 c CB 0.444 43.104 42.510 0.250 0.000 1.970 23 c HN 0.898 nan 8.230 nan 0.000 0.452 24 T N 4.499 119.210 114.554 0.262 0.000 2.792 24 T HA 0.571 4.921 4.350 0.000 0.000 0.280 24 T C -0.101 174.708 174.700 0.182 0.000 0.990 24 T CA -0.222 62.008 62.100 0.217 0.000 0.960 24 T CB 1.382 70.331 68.868 0.135 0.000 0.939 24 T HN 0.895 nan 8.240 nan 0.000 0.439 25 S N 1.529 117.361 115.700 0.220 0.000 2.541 25 S HA 0.300 4.771 4.470 0.000 0.000 0.283 25 S C 1.507 176.168 174.600 0.101 0.000 1.196 25 S CA -0.572 57.715 58.200 0.145 0.000 1.062 25 S CB 1.342 64.649 63.200 0.179 0.000 1.009 25 S HN 0.708 nan 8.310 nan 0.000 0.502 26 S N 1.125 116.862 115.700 0.061 0.000 2.500 26 S HA -0.040 4.430 4.470 0.000 0.000 0.239 26 S C 0.608 175.227 174.600 0.032 0.000 0.989 26 S CA 0.426 58.650 58.200 0.039 0.000 0.951 26 S CB -0.900 62.314 63.200 0.023 0.000 0.759 26 S HN 0.960 nan 8.310 nan 0.000 0.523 27 Q N -0.479 119.349 119.800 0.046 0.000 2.804 27 Q HA 0.329 4.669 4.340 0.000 0.000 0.302 27 Q C -1.219 174.831 176.000 0.083 0.000 0.885 27 Q CA -0.935 54.891 55.803 0.038 0.000 0.759 27 Q CB 0.203 28.936 28.738 -0.009 0.000 1.465 27 Q HN 0.206 nan 8.270 nan 0.000 0.432 28 T N -0.763 113.840 114.554 0.081 0.000 2.940 28 T HA 0.397 4.747 4.350 0.000 0.000 0.309 28 T C 0.772 175.597 174.700 0.208 0.000 1.056 28 T CA -0.296 61.887 62.100 0.138 0.000 1.137 28 T CB -0.214 68.718 68.868 0.106 0.000 0.976 28 T HN 0.584 nan 8.240 nan 0.000 0.547 29 I N -0.186 120.511 120.570 0.211 0.000 2.997 29 I HA 0.535 4.705 4.170 0.000 0.000 0.329 29 I C -0.938 175.166 176.117 -0.021 0.000 1.367 29 I CA -1.129 60.252 61.300 0.135 0.000 0.902 29 I CB 0.531 38.512 38.000 -0.031 0.000 2.104 29 I HN 0.276 nan 8.210 nan 0.000 0.581 30 V N 3.042 122.984 119.914 0.047 0.000 2.370 30 V HA 0.285 4.405 4.120 0.000 0.000 0.283 30 V C 0.469 176.503 176.094 -0.099 0.000 1.023 30 V CA -0.444 61.841 62.300 -0.024 0.000 0.857 30 V CB 1.017 32.865 31.823 0.042 0.000 0.985 30 V HN 0.519 nan 8.190 nan 0.000 0.443 31 H N 3.599 122.548 119.070 -0.202 0.000 2.852 31 H HA -0.006 4.550 4.556 0.000 0.000 0.362 31 H C 1.505 176.817 175.328 -0.027 0.000 1.122 31 H CA 0.973 56.942 56.048 -0.132 0.000 1.419 31 H CB 1.674 31.473 29.762 0.063 0.000 1.401 31 H HN 0.858 nan 8.280 nan 0.000 0.609 32 T N 0.054 114.485 114.554 -0.204 0.000 3.025 32 T HA -0.187 4.163 4.350 0.000 0.000 0.270 32 T C 1.162 175.962 174.700 0.167 0.000 1.126 32 T CA 1.373 63.473 62.100 0.001 0.000 1.105 32 T CB -0.464 68.368 68.868 -0.060 0.000 0.884 32 T HN 0.784 nan 8.240 nan 0.000 0.522 33 N N 0.183 119.130 118.700 0.413 0.000 2.322 33 N HA 0.312 5.052 4.740 0.000 0.000 0.194 33 N C 1.592 177.167 175.510 0.108 0.000 1.126 33 N CA 0.101 53.291 53.050 0.233 0.000 0.845 33 N CB -0.034 38.576 38.487 0.205 0.000 0.976 33 N HN 0.485 nan 8.380 nan 0.000 0.475 34 G N 0.453 109.309 108.800 0.093 0.000 2.225 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 34 G C -0.272 174.598 174.900 -0.051 0.000 0.988 34 G CA -0.154 44.959 45.100 0.021 0.000 0.625 34 G HN 0.445 nan 8.290 nan 0.000 0.527 35 N N 0.724 119.344 118.700 -0.133 0.000 2.513 35 N HA 0.497 5.237 4.740 0.000 0.000 0.274 35 N C -0.392 174.856 175.510 -0.436 0.000 1.189 35 N CA 0.433 53.272 53.050 -0.352 0.000 0.975 35 N CB 1.018 39.120 38.487 -0.642 0.000 1.157 35 N HN 0.115 nan 8.380 nan 0.000 0.465 36 T N 2.180 116.482 114.554 -0.420 0.000 2.874 36 T HA 0.212 4.563 4.350 0.000 0.000 0.321 36 T C -0.170 174.292 174.700 -0.397 0.000 1.075 36 T CA -0.311 61.599 62.100 -0.316 0.000 0.966 36 T CB -0.309 68.481 68.868 -0.129 0.000 1.001 36 T HN 0.248 nan 8.240 nan 0.000 0.476 37 Y N 3.010 123.214 120.300 -0.160 0.000 2.851 37 Y HA 0.327 4.877 4.550 0.000 0.000 0.369 37 Y C 0.275 176.039 175.900 -0.226 0.000 1.226 37 Y CA -0.983 57.028 58.100 -0.148 0.000 1.949 37 Y CB -0.461 37.908 38.460 -0.152 0.000 2.059 37 Y HN 0.463 nan 8.280 nan 0.000 0.420 38 L N 1.764 122.882 121.223 -0.175 0.000 2.257 38 L HA 0.409 4.749 4.340 0.000 0.000 0.290 38 L C -0.434 176.345 176.870 -0.151 0.000 1.044 38 L CA -0.143 54.503 54.840 -0.323 0.000 0.810 38 L CB 0.680 42.373 42.059 -0.610 0.000 1.193 38 L HN 0.285 nan 8.230 nan 0.000 0.425 39 E N 3.488 123.630 120.200 -0.097 0.000 2.244 39 E HA 0.420 4.770 4.350 0.000 0.000 0.266 39 E C -1.771 174.656 176.600 -0.288 0.000 0.914 39 E CA -0.380 55.968 56.400 -0.085 0.000 0.794 39 E CB 1.459 31.192 29.700 0.055 0.000 1.210 39 E HN 0.484 nan 8.360 nan 0.000 0.414 40 W N 1.574 122.740 121.300 -0.224 0.000 2.656 40 W HA 0.427 5.088 4.660 0.000 0.000 0.327 40 W C -1.058 175.251 176.519 -0.350 0.000 1.041 40 W CA -0.417 56.873 57.345 -0.090 0.000 1.229 40 W CB 1.034 30.519 29.460 0.043 0.000 1.397 40 W HN 0.447 nan 8.180 nan 0.000 0.479 41 Y N 3.180 123.748 120.300 0.446 0.000 2.499 41 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 41 Y C -0.575 175.453 175.900 0.212 0.000 0.987 41 Y CA -1.374 56.886 58.100 0.266 0.000 1.044 41 Y CB 1.754 40.334 38.460 0.199 0.000 1.245 41 Y HN 0.166 nan 8.280 nan 0.000 0.461 42 L N 3.249 124.557 121.223 0.142 0.000 2.356 42 L HA 0.532 4.872 4.340 0.000 0.000 0.277 42 L C -1.014 175.835 176.870 -0.035 0.000 0.996 42 L CA -0.594 54.134 54.840 -0.187 0.000 0.822 42 L CB 1.839 43.623 42.059 -0.459 0.000 1.256 42 L HN 0.734 nan 8.230 nan 0.000 0.413 43 Q N 3.797 123.596 119.800 -0.002 0.000 2.341 43 Q HA 0.396 4.736 4.340 0.000 0.000 0.268 43 Q C -1.019 174.980 176.000 -0.003 0.000 1.013 43 Q CA -0.859 54.971 55.803 0.045 0.000 0.798 43 Q CB 1.383 30.217 28.738 0.160 0.000 1.253 43 Q HN 0.578 nan 8.270 nan 0.000 0.457 44 K N 4.416 124.811 120.400 -0.009 0.000 2.185 44 K HA 0.347 4.667 4.320 0.000 0.000 0.271 44 K C -2.392 174.219 176.600 0.017 0.000 1.013 44 K CA -1.789 54.498 56.287 0.000 0.000 0.943 44 K CB 0.732 33.234 32.500 0.005 0.000 0.998 44 K HN 0.426 nan 8.250 nan 0.000 0.468 45 P HA -0.004 nan 4.420 nan 0.000 0.262 45 P C 0.316 177.628 177.300 0.019 0.000 1.182 45 P CA 0.741 63.858 63.100 0.028 0.000 0.761 45 P CB 0.519 32.238 31.700 0.032 0.000 0.795 46 G N 2.213 111.024 108.800 0.017 0.000 2.205 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 46 G C 0.069 174.970 174.900 0.002 0.000 0.980 46 G CA 0.013 45.118 45.100 0.009 0.000 0.632 46 G HN 0.612 nan 8.290 nan 0.000 0.533 47 Q N 0.112 119.913 119.800 0.002 0.000 2.306 47 Q HA 0.665 5.005 4.340 0.000 0.000 0.269 47 Q C 0.457 176.447 176.000 -0.016 0.000 1.053 47 Q CA -0.203 55.597 55.803 -0.005 0.000 0.879 47 Q CB 1.702 30.440 28.738 -0.000 0.000 1.344 47 Q HN 0.534 nan 8.270 nan 0.000 0.464 48 S N 0.030 115.714 115.700 -0.028 0.000 2.632 48 S HA 0.479 4.950 4.470 0.000 0.000 0.267 48 S C -2.463 172.109 174.600 -0.046 0.000 1.276 48 S CA -1.251 56.916 58.200 -0.055 0.000 0.998 48 S CB 0.450 63.612 63.200 -0.064 0.000 0.953 48 S HN 0.248 nan 8.310 nan 0.000 0.547 49 P HA 0.294 nan 4.420 nan 0.000 0.269 49 P C -0.850 176.470 177.300 0.033 0.000 1.209 49 P CA -0.210 62.865 63.100 -0.042 0.000 0.776 49 P CB 0.326 31.908 31.700 -0.198 0.000 0.876 50 K N 1.818 122.293 120.400 0.124 0.000 2.378 50 K HA 0.417 4.738 4.320 0.000 0.000 0.252 50 K C -0.747 175.986 176.600 0.222 0.000 0.931 50 K CA -1.120 55.255 56.287 0.146 0.000 0.794 50 K CB 1.699 34.241 32.500 0.069 0.000 1.181 50 K HN 0.262 nan 8.250 nan 0.000 0.425 51 L N 3.725 125.059 121.223 0.185 0.000 2.490 51 L HA 0.053 4.394 4.340 0.000 0.000 0.274 51 L C 0.026 176.908 176.870 0.020 0.000 1.201 51 L CA 0.757 55.575 54.840 -0.037 0.000 0.869 51 L CB 0.198 42.114 42.059 -0.238 0.000 1.123 51 L HN 0.765 nan 8.230 nan 0.000 0.484 52 L N 4.508 125.704 121.223 -0.045 0.000 2.614 52 L HA 0.339 4.680 4.340 0.000 0.000 0.185 52 L C -0.238 176.702 176.870 0.117 0.000 1.098 52 L CA -0.179 54.667 54.840 0.009 0.000 0.852 52 L CB 0.229 42.261 42.059 -0.046 0.000 1.213 52 L HN 0.419 nan 8.230 nan 0.000 0.491 53 I N -0.200 120.439 120.570 0.116 0.000 2.647 53 I HA 0.313 4.483 4.170 0.000 0.000 0.295 53 I C -1.083 175.101 176.117 0.113 0.000 1.078 53 I CA -0.671 60.706 61.300 0.129 0.000 1.048 53 I CB 1.707 39.828 38.000 0.201 0.000 1.239 53 I HN 0.050 nan 8.210 nan 0.000 0.421 54 Y N 1.806 122.141 120.300 0.058 0.000 2.576 54 Y HA 0.570 5.120 4.550 0.000 0.000 0.346 54 Y C 0.175 176.104 175.900 0.049 0.000 1.018 54 Y CA -1.650 56.463 58.100 0.022 0.000 1.050 54 Y CB 1.141 39.597 38.460 -0.007 0.000 1.280 54 Y HN 0.559 nan 8.280 nan 0.000 0.474 55 K N 2.433 122.899 120.400 0.110 0.000 3.451 55 K HA -0.244 4.076 4.320 0.000 0.000 0.273 55 K C 0.278 176.832 176.600 -0.077 0.000 0.944 55 K CA 0.876 57.148 56.287 -0.026 0.000 0.734 55 K CB -1.370 31.129 32.500 -0.001 0.000 1.437 55 K HN 0.880 nan 8.250 nan 0.000 0.454 56 V N -2.842 117.057 119.914 -0.025 0.000 0.588 56 V HA -0.481 3.640 4.120 0.000 0.000 0.092 56 V C 1.383 177.540 176.094 0.106 0.000 1.830 56 V CA 2.669 65.017 62.300 0.081 0.000 3.401 56 V CB -1.359 30.532 31.823 0.112 0.000 0.689 56 V HN 0.818 nan 8.190 nan 0.000 0.712 57 S N -0.841 114.857 115.700 -0.003 0.000 2.603 57 S HA 0.247 4.718 4.470 0.000 0.000 0.232 57 S C 0.242 174.770 174.600 -0.120 0.000 1.016 57 S CA 0.073 58.260 58.200 -0.022 0.000 0.976 57 S CB 0.009 63.209 63.200 -0.000 0.000 0.921 57 S HN 0.721 nan 8.310 nan 0.000 0.516 58 N N 3.337 121.848 118.700 -0.315 0.000 2.402 58 N HA 0.127 4.867 4.740 0.000 0.000 0.252 58 N C -0.422 174.854 175.510 -0.389 0.000 1.118 58 N CA -0.049 52.696 53.050 -0.508 0.000 0.945 58 N CB 0.920 38.693 38.487 -1.191 0.000 1.147 58 N HN 0.414 nan 8.380 nan 0.000 0.495 59 R N 2.589 123.038 120.500 -0.085 0.000 2.401 59 R HA 0.054 4.394 4.340 0.000 0.000 0.299 59 R C -0.332 176.110 176.300 0.237 0.000 1.064 59 R CA -0.359 55.786 56.100 0.075 0.000 1.000 59 R CB 0.252 30.601 30.300 0.082 0.000 0.973 59 R HN 0.272 nan 8.270 nan 0.000 0.438 60 F N 3.905 123.949 119.950 0.156 0.000 2.529 60 F HA 0.031 4.558 4.527 0.000 0.000 0.365 60 F C 0.184 176.060 175.800 0.125 0.000 1.102 60 F CA -0.289 57.850 58.000 0.231 0.000 1.271 60 F CB 0.673 39.777 39.000 0.174 0.000 1.120 60 F HN 0.618 nan 8.300 nan 0.000 0.579 61 S N 3.743 119.119 115.700 -0.541 0.000 2.593 61 S HA 0.368 4.838 4.470 0.000 0.000 0.300 61 S C 1.072 175.327 174.600 -0.576 0.000 1.267 61 S CA -0.005 57.887 58.200 -0.514 0.000 1.065 61 S CB 0.219 63.122 63.200 -0.494 0.000 0.807 61 S HN 1.890 nan 8.310 nan 0.000 0.499 62 G N 1.394 110.043 108.800 -0.252 0.000 2.213 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 62 G C 0.038 174.899 174.900 -0.065 0.000 0.991 62 G CA -0.150 44.855 45.100 -0.157 0.000 0.629 62 G HN 1.171 nan 8.290 nan 0.000 0.517 63 V N 2.687 122.576 119.914 -0.043 0.000 2.546 63 V HA 0.449 4.569 4.120 0.000 0.000 0.284 63 V C -1.359 174.795 176.094 0.100 0.000 1.050 63 V CA -1.305 61.002 62.300 0.011 0.000 0.981 63 V CB 1.296 33.128 31.823 0.015 0.000 0.990 63 V HN 0.141 nan 8.190 nan 0.000 0.474 64 P HA 0.059 nan 4.420 nan 0.000 0.265 64 P C 0.075 177.542 177.300 0.279 0.000 1.187 64 P CA 0.046 63.310 63.100 0.273 0.000 0.766 64 P CB 0.441 32.381 31.700 0.400 0.000 0.820 65 D N 1.205 121.685 120.400 0.132 0.000 2.351 65 D HA -0.148 4.492 4.640 0.000 0.000 0.216 65 D C 1.692 178.011 176.300 0.031 0.000 0.968 65 D CA 0.879 54.925 54.000 0.076 0.000 0.899 65 D CB -0.137 40.682 40.800 0.033 0.000 0.907 65 D HN 0.471 nan 8.370 nan 0.000 0.514 66 R N -0.491 119.996 120.500 -0.021 0.000 2.275 66 R HA 0.065 4.405 4.340 0.000 0.000 0.199 66 R C -0.067 176.047 176.300 -0.311 0.000 0.989 66 R CA 0.187 56.164 56.100 -0.204 0.000 1.016 66 R CB -0.219 29.887 30.300 -0.324 0.000 0.918 66 R HN 0.023 nan 8.270 nan 0.000 0.473 67 F N 1.854 121.786 119.950 -0.029 0.000 2.404 67 F HA 0.395 4.922 4.527 0.000 0.000 0.339 67 F C 0.454 176.218 175.800 -0.061 0.000 1.105 67 F CA -0.461 57.509 58.000 -0.050 0.000 1.087 67 F CB 1.769 40.770 39.000 0.003 0.000 1.143 67 F HN 0.056 nan 8.300 nan 0.000 0.491 68 S N 0.829 116.565 115.700 0.060 0.000 2.547 68 S HA 0.881 5.351 4.470 0.000 0.000 0.270 68 S C -0.859 173.701 174.600 -0.066 0.000 1.150 68 S CA -0.862 57.340 58.200 0.002 0.000 0.850 68 S CB 1.575 64.761 63.200 -0.024 0.000 1.118 68 S HN 0.982 nan 8.310 nan 0.000 0.461 69 G N 0.290 109.075 108.800 -0.026 0.000 2.524 69 G HA2 0.798 4.758 3.960 0.000 0.000 0.310 69 G HA3 0.798 4.758 3.960 0.000 0.000 0.310 69 G C -0.660 174.284 174.900 0.073 0.000 1.279 69 G CA -0.368 44.734 45.100 0.004 0.000 0.974 69 G HN 1.715 nan 8.290 nan 0.000 0.484 70 S N -0.788 114.997 115.700 0.143 0.000 2.672 70 S HA 0.962 5.432 4.470 0.000 0.000 0.271 70 S C -0.118 174.623 174.600 0.236 0.000 1.171 70 S CA 0.001 58.290 58.200 0.147 0.000 0.817 70 S CB 1.586 64.826 63.200 0.067 0.000 1.150 70 S HN 2.593 nan 8.310 nan 0.000 0.478 71 G N -0.228 108.656 108.800 0.141 0.000 2.353 71 G HA2 0.514 4.474 3.960 0.000 0.000 0.424 71 G HA3 0.514 4.474 3.960 0.000 0.000 0.424 71 G C -0.823 174.028 174.900 -0.082 0.000 1.320 71 G CA 0.111 45.211 45.100 -0.001 0.000 0.995 71 G HN 2.335 nan 8.290 nan 0.000 0.580 72 S N -1.782 113.666 115.700 -0.418 0.000 2.611 72 S HA 0.860 5.330 4.470 0.000 0.000 0.270 72 S C 1.004 175.382 174.600 -0.371 0.000 1.131 72 S CA 0.670 58.729 58.200 -0.235 0.000 0.826 72 S CB 1.146 64.298 63.200 -0.080 0.000 1.095 72 S HN 2.978 nan 8.310 nan 0.000 0.461 73 G N 1.664 110.397 108.800 -0.111 0.000 3.729 73 G HA2 -0.363 3.598 3.960 0.000 0.000 0.327 73 G HA3 -0.363 3.598 3.960 0.000 0.000 0.327 73 G C 0.820 175.712 174.900 -0.014 0.000 1.293 73 G CA 1.775 46.843 45.100 -0.054 0.000 1.011 73 G HN 2.326 nan 8.290 nan 0.000 0.673 74 T N -2.607 111.855 114.554 -0.153 0.000 3.087 74 T HA 0.429 4.779 4.350 0.000 0.000 0.283 74 T C -0.293 174.293 174.700 -0.190 0.000 0.956 74 T CA 0.823 62.924 62.100 0.001 0.000 0.894 74 T CB 0.784 69.675 68.868 0.039 0.000 1.160 74 T HN 0.448 nan 8.240 nan 0.000 0.532 75 D N 1.401 121.432 120.400 -0.616 0.000 2.381 75 D HA 0.538 5.178 4.640 0.000 0.000 0.235 75 D C -1.204 174.592 176.300 -0.840 0.000 1.068 75 D CA -0.211 53.507 54.000 -0.471 0.000 0.832 75 D CB 1.315 41.979 40.800 -0.227 0.000 1.101 75 D HN 0.267 nan 8.370 nan 0.000 0.515 76 F N 0.254 120.336 119.950 0.220 0.000 2.563 76 F HA 0.453 4.980 4.527 0.000 0.000 0.316 76 F C 0.442 176.498 175.800 0.427 0.000 1.076 76 F CA -0.650 57.527 58.000 0.295 0.000 0.921 76 F CB 2.353 41.514 39.000 0.268 0.000 1.209 76 F HN -0.094 nan 8.300 nan 0.000 0.462 77 T N 3.132 117.976 114.554 0.483 0.000 2.916 77 T HA 0.535 4.885 4.350 0.000 0.000 0.298 77 T C -1.581 172.998 174.700 -0.201 0.000 1.031 77 T CA -0.510 61.687 62.100 0.162 0.000 0.993 77 T CB 1.950 70.870 68.868 0.086 0.000 1.045 77 T HN 0.431 nan 8.240 nan 0.000 0.454 78 L N 3.194 123.968 121.223 -0.748 0.000 2.307 78 L HA 0.824 5.164 4.340 0.000 0.000 0.284 78 L C -0.462 176.040 176.870 -0.614 0.000 1.023 78 L CA -0.470 53.759 54.840 -1.018 0.000 0.810 78 L CB 1.158 42.124 42.059 -1.822 0.000 1.231 78 L HN 0.589 nan 8.230 nan 0.000 0.423 79 K N 5.056 125.215 120.400 -0.403 0.000 2.316 79 K HA 0.731 5.051 4.320 0.000 0.000 0.251 79 K C -1.684 174.740 176.600 -0.294 0.000 0.934 79 K CA -0.295 55.806 56.287 -0.310 0.000 0.802 79 K CB 1.325 33.702 32.500 -0.205 0.000 1.171 79 K HN 0.593 nan 8.250 nan 0.000 0.426 80 I N 4.187 124.557 120.570 -0.334 0.000 2.468 80 I HA 0.142 4.312 4.170 0.000 0.000 0.284 80 I C 0.814 176.746 176.117 -0.308 0.000 1.038 80 I CA -0.589 60.450 61.300 -0.435 0.000 1.083 80 I CB 2.010 39.712 38.000 -0.496 0.000 1.223 80 I HN 0.930 nan 8.210 nan 0.000 0.443 81 S N 5.118 120.657 115.700 -0.268 0.000 2.382 81 S HA -0.086 4.384 4.470 0.000 0.000 0.228 81 S C 1.153 175.660 174.600 -0.156 0.000 1.027 81 S CA 0.826 58.919 58.200 -0.178 0.000 0.991 81 S CB 0.046 63.163 63.200 -0.138 0.000 0.823 81 S HN 0.725 nan 8.310 nan 0.000 0.469 82 R N 0.806 121.196 120.500 -0.182 0.000 2.984 82 R HA 0.397 4.737 4.340 0.000 0.000 0.252 82 R C -1.524 174.689 176.300 -0.145 0.000 1.842 82 R CA -0.317 55.703 56.100 -0.133 0.000 1.389 82 R CB 1.182 31.423 30.300 -0.099 0.000 1.454 82 R HN 0.175 nan 8.270 nan 0.000 0.578 83 V N 3.740 123.569 119.914 -0.143 0.000 2.752 83 V HA -0.083 4.037 4.120 0.000 0.000 0.306 83 V C 0.560 176.618 176.094 -0.060 0.000 1.099 83 V CA 1.007 63.237 62.300 -0.116 0.000 1.240 83 V CB 0.597 32.369 31.823 -0.085 0.000 0.887 83 V HN 0.646 nan 8.190 nan 0.000 0.499 84 E N 2.231 122.414 120.200 -0.030 0.000 2.299 84 E HA 0.268 4.618 4.350 0.000 0.000 0.260 84 E C 0.701 177.323 176.600 0.038 0.000 0.944 84 E CA -0.625 55.778 56.400 0.005 0.000 0.815 84 E CB 1.571 31.281 29.700 0.017 0.000 1.252 84 E HN 0.570 nan 8.360 nan 0.000 0.418 85 T N 0.524 115.099 114.554 0.035 0.000 2.833 85 T HA -0.136 4.215 4.350 0.000 0.000 0.269 85 T C 1.297 176.037 174.700 0.066 0.000 1.054 85 T CA 1.353 63.478 62.100 0.042 0.000 1.135 85 T CB 0.010 68.894 68.868 0.026 0.000 0.869 85 T HN 0.257 nan 8.240 nan 0.000 0.466 86 E N 1.000 121.247 120.200 0.077 0.000 2.274 86 E HA -0.068 4.282 4.350 0.000 0.000 0.194 86 E C 1.560 178.250 176.600 0.150 0.000 0.996 86 E CA 0.651 57.109 56.400 0.098 0.000 0.840 86 E CB -0.168 29.590 29.700 0.096 0.000 0.772 86 E HN 0.595 nan 8.360 nan 0.000 0.491 87 D N 0.014 120.531 120.400 0.195 0.000 2.347 87 D HA -0.026 4.614 4.640 0.000 0.000 0.215 87 D C 0.654 177.149 176.300 0.325 0.000 0.976 87 D CA 0.147 54.346 54.000 0.332 0.000 0.884 87 D CB 0.118 41.104 40.800 0.310 0.000 0.915 87 D HN 0.176 nan 8.370 nan 0.000 0.526 88 L N 0.544 121.887 121.223 0.200 0.000 2.455 88 L HA 0.385 4.725 4.340 0.000 0.000 0.272 88 L C 1.298 178.252 176.870 0.139 0.000 1.174 88 L CA 0.251 55.200 54.840 0.180 0.000 0.869 88 L CB 0.639 42.767 42.059 0.115 0.000 1.130 88 L HN 0.087 nan 8.230 nan 0.000 0.474 89 G N 3.561 112.453 108.800 0.154 0.000 2.368 89 G HA2 0.146 4.106 3.960 0.000 0.000 0.269 89 G HA3 0.146 4.106 3.960 0.000 0.000 0.269 89 G C -1.886 173.056 174.900 0.071 0.000 1.291 89 G CA -0.679 44.458 45.100 0.062 0.000 0.903 89 G HN 0.586 nan 8.290 nan 0.000 0.483 90 I N 0.135 120.683 120.570 -0.036 0.000 2.406 90 I HA 0.725 4.895 4.170 0.000 0.000 0.290 90 I C -1.194 174.814 176.117 -0.183 0.000 0.999 90 I CA -1.166 60.096 61.300 -0.064 0.000 1.124 90 I CB 1.159 39.056 38.000 -0.172 0.000 1.289 90 I HN 0.483 nan 8.210 nan 0.000 0.441 91 Y N 6.642 126.917 120.300 -0.042 0.000 2.323 91 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 91 Y C -0.914 175.047 175.900 0.100 0.000 1.092 91 Y CA -0.105 58.082 58.100 0.146 0.000 1.150 91 Y CB 1.053 39.637 38.460 0.208 0.000 1.200 91 Y HN 0.398 nan 8.280 nan 0.000 0.472 92 Y N 1.469 122.064 120.300 0.491 0.000 2.446 92 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 92 Y C 0.000 176.112 175.900 0.352 0.000 0.984 92 Y CA -1.299 57.044 58.100 0.406 0.000 1.058 92 Y CB 1.470 40.127 38.460 0.329 0.000 1.220 92 Y HN 0.751 nan 8.280 nan 0.000 0.455 93 c N 1.397 120.117 118.600 0.200 0.000 2.399 93 c HA 0.882 5.453 4.570 0.000 0.000 0.348 93 c C -0.868 173.271 174.090 0.081 0.000 1.183 93 c CA -1.245 54.856 56.329 -0.380 0.000 2.023 93 c CB 0.839 42.696 42.510 -1.088 0.000 2.361 93 c HN 0.811 nan 8.230 nan 0.000 0.521 94 F N 1.992 121.784 119.950 -0.263 0.000 2.608 94 F HA 0.610 5.137 4.527 0.000 0.000 0.309 94 F C -1.095 174.505 175.800 -0.334 0.000 1.103 94 F CA -0.398 57.430 58.000 -0.286 0.000 0.954 94 F CB 1.799 40.628 39.000 -0.285 0.000 1.267 94 F HN 0.871 nan 8.300 nan 0.000 0.444 95 Q N 3.594 122.628 119.800 -1.277 0.000 2.331 95 Q HA 0.683 5.023 4.340 0.000 0.000 0.267 95 Q C -0.699 174.419 176.000 -1.470 0.000 1.006 95 Q CA -0.562 54.624 55.803 -1.027 0.000 0.818 95 Q CB 1.768 30.166 28.738 -0.567 0.000 1.276 95 Q HN 0.901 nan 8.270 nan 0.000 0.450 96 G N 1.475 109.705 108.800 -0.949 0.000 4.110 96 G HA2 0.141 4.101 3.960 0.000 0.000 0.292 96 G HA3 0.141 4.101 3.960 0.000 0.000 0.292 96 G C 0.227 174.899 174.900 -0.379 0.000 1.020 96 G CA -0.162 44.553 45.100 -0.642 0.000 0.808 96 G HN 0.570 nan 8.290 nan 0.000 0.474 97 S N 0.256 115.771 115.700 -0.308 0.000 2.446 97 S HA 0.140 4.610 4.470 0.000 0.000 0.225 97 S C 0.559 174.803 174.600 -0.594 0.000 1.016 97 S CA 0.363 58.414 58.200 -0.249 0.000 0.943 97 S CB 0.044 63.022 63.200 -0.370 0.000 0.786 97 S HN 0.489 nan 8.310 nan 0.000 0.508 98 H N -1.103 117.808 119.070 -0.265 0.000 2.768 98 H HA 0.372 4.928 4.556 0.000 0.000 0.371 98 H C -1.227 173.917 175.328 -0.307 0.000 1.151 98 H CA -0.916 54.984 56.048 -0.247 0.000 1.165 98 H CB 0.836 30.521 29.762 -0.127 0.000 1.722 98 H HN 0.091 nan 8.280 nan 0.000 0.543 99 F N 3.060 123.052 119.950 0.070 0.000 2.384 99 F HA 0.260 4.787 4.527 0.000 0.000 0.338 99 F C -1.342 174.469 175.800 0.018 0.000 1.103 99 F CA -1.495 56.519 58.000 0.023 0.000 1.157 99 F CB 0.769 39.778 39.000 0.016 0.000 1.167 99 F HN 0.309 nan 8.300 nan 0.000 0.529 100 P HA 0.223 nan 4.420 nan 0.000 0.277 100 P C -0.914 176.430 177.300 0.072 0.000 1.240 100 P CA -0.378 62.855 63.100 0.222 0.000 0.798 100 P CB 1.017 32.802 31.700 0.143 0.000 0.979 101 L N 1.141 122.406 121.223 0.069 0.000 2.456 101 L HA 0.455 4.795 4.340 0.000 0.000 0.272 101 L C 0.747 177.557 176.870 -0.100 0.000 1.189 101 L CA -0.246 54.517 54.840 -0.129 0.000 0.846 101 L CB 0.104 42.228 42.059 0.108 0.000 1.111 101 L HN 0.481 nan 8.230 nan 0.000 0.475 102 A N 3.116 125.722 122.820 -0.357 0.000 2.449 102 A HA 0.792 5.112 4.320 0.000 0.000 0.302 102 A C -1.150 176.327 177.584 -0.179 0.000 1.048 102 A CA -0.452 51.493 52.037 -0.153 0.000 0.708 102 A CB 1.046 19.995 19.000 -0.085 0.000 1.274 102 A HN 0.451 nan 8.150 nan 0.000 0.410 103 F N 0.805 120.852 119.950 0.161 0.000 2.440 103 F HA 0.620 5.147 4.527 0.000 0.000 0.328 103 F C 1.247 177.129 175.800 0.137 0.000 1.070 103 F CA 0.263 58.386 58.000 0.204 0.000 1.011 103 F CB 1.853 40.951 39.000 0.163 0.000 1.226 103 F HN 0.723 nan 8.300 nan 0.000 0.491 104 G N -0.079 108.958 108.800 0.396 0.000 2.528 104 G HA2 0.459 4.419 3.960 0.000 0.000 0.289 104 G HA3 0.459 4.419 3.960 0.000 0.000 0.289 104 G C 0.416 175.515 174.900 0.331 0.000 1.192 104 G CA -0.236 45.025 45.100 0.268 0.000 0.921 104 G HN 0.868 nan 8.290 nan 0.000 0.512 105 A N -0.795 122.161 122.820 0.226 0.000 2.119 105 A HA 0.512 4.832 4.320 0.000 0.000 0.217 105 A C 1.503 179.167 177.584 0.132 0.000 1.153 105 A CA 1.533 53.687 52.037 0.195 0.000 0.692 105 A CB -0.866 18.208 19.000 0.123 0.000 0.799 105 A HN 2.556 nan 8.150 nan 0.000 0.458 106 G N -2.712 106.130 108.800 0.070 0.000 2.675 106 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 106 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 106 G C -0.530 174.338 174.900 -0.054 0.000 1.215 106 G CA -0.367 44.606 45.100 -0.211 0.000 0.777 106 G HN 0.657 nan 8.290 nan 0.000 0.638 107 T N 2.003 116.548 114.554 -0.014 0.000 2.840 107 T HA 0.518 4.868 4.350 0.000 0.000 0.287 107 T C 0.118 174.869 174.700 0.085 0.000 0.991 107 T CA -0.633 61.507 62.100 0.068 0.000 0.964 107 T CB 1.467 70.407 68.868 0.120 0.000 0.954 107 T HN 0.598 nan 8.240 nan 0.000 0.438 108 K N 2.635 123.074 120.400 0.064 0.000 2.285 108 K HA 0.357 4.678 4.320 0.000 0.000 0.286 108 K C -0.652 176.026 176.600 0.130 0.000 1.072 108 K CA -0.795 55.549 56.287 0.094 0.000 0.913 108 K CB 0.746 33.286 32.500 0.068 0.000 1.067 108 K HN 0.268 nan 8.250 nan 0.000 0.479 109 L N 4.443 125.784 121.223 0.196 0.000 2.283 109 L HA 0.162 4.502 4.340 0.000 0.000 0.287 109 L C -0.404 176.557 176.870 0.152 0.000 1.073 109 L CA 0.637 55.579 54.840 0.169 0.000 0.822 109 L CB 0.326 42.541 42.059 0.261 0.000 1.186 109 L HN 0.600 nan 8.230 nan 0.000 0.436 110 E N 3.419 123.702 120.200 0.139 0.000 2.339 110 E HA 0.511 4.862 4.350 0.000 0.000 0.262 110 E C -1.159 175.534 176.600 0.154 0.000 0.934 110 E CA -0.997 55.503 56.400 0.167 0.000 0.802 110 E CB 1.894 31.739 29.700 0.241 0.000 1.275 110 E HN 0.421 nan 8.360 nan 0.000 0.427 111 L N 1.743 123.057 121.223 0.152 0.000 2.312 111 L HA 0.337 4.677 4.340 0.000 0.000 0.281 111 L C 0.238 177.192 176.870 0.141 0.000 1.070 111 L CA -0.301 54.601 54.840 0.103 0.000 0.805 111 L CB 0.815 42.894 42.059 0.034 0.000 1.174 111 L HN 0.315 nan 8.230 nan 0.000 0.434 112 K N 3.482 123.930 120.400 0.080 0.000 2.154 112 K HA 0.566 4.886 4.320 0.000 0.000 0.264 112 K C -0.534 175.948 176.600 -0.197 0.000 1.008 112 K CA -0.393 55.923 56.287 0.048 0.000 0.937 112 K CB 0.929 33.469 32.500 0.067 0.000 1.002 112 K HN 0.701 nan 8.250 nan 0.000 0.469 113 R N 0.208 120.426 120.500 -0.470 0.000 2.780 113 R HA 0.450 4.790 4.340 0.000 0.000 0.280 113 R C -1.700 174.331 176.300 -0.449 0.000 1.016 113 R CA -1.016 54.793 56.100 -0.485 0.000 0.854 113 R CB 0.300 30.261 30.300 -0.564 0.000 1.293 113 R HN 0.500 nan 8.270 nan 0.000 0.483 114 A N 1.162 123.846 122.820 -0.228 0.000 2.462 114 A HA 0.255 4.575 4.320 0.000 0.000 0.243 114 A C -0.525 177.089 177.584 0.050 0.000 1.076 114 A CA -0.055 51.949 52.037 -0.055 0.000 0.773 114 A CB -0.164 18.826 19.000 -0.016 0.000 1.010 114 A HN 0.610 nan 8.150 nan 0.000 0.493 115 D N 0.368 120.901 120.400 0.221 0.000 2.443 115 D HA 0.380 5.020 4.640 0.000 0.000 0.234 115 D C 0.178 176.652 176.300 0.291 0.000 1.172 115 D CA 1.785 56.015 54.000 0.383 0.000 0.878 115 D CB 0.555 41.528 40.800 0.289 0.000 1.204 115 D HN 0.789 nan 8.370 nan 0.000 0.453 116 A N 0.845 123.882 122.820 0.361 0.000 2.402 116 A HA 0.658 4.978 4.320 0.000 0.000 0.291 116 A C -0.448 177.237 177.584 0.168 0.000 1.051 116 A CA -0.631 51.544 52.037 0.229 0.000 0.716 116 A CB 1.303 20.425 19.000 0.203 0.000 1.223 116 A HN 0.553 nan 8.150 nan 0.000 0.425 117 A N 4.263 127.160 122.820 0.128 0.000 2.425 117 A HA 0.703 5.023 4.320 0.000 0.000 0.249 117 A C -2.166 175.446 177.584 0.046 0.000 1.084 117 A CA -1.179 50.899 52.037 0.068 0.000 0.781 117 A CB -0.257 18.796 19.000 0.090 0.000 1.019 117 A HN 0.600 nan 8.150 nan 0.000 0.490 118 P HA 0.206 nan 4.420 nan 0.000 0.278 118 P C -0.528 176.824 177.300 0.085 0.000 1.238 118 P CA -0.015 63.148 63.100 0.105 0.000 0.794 118 P CB 0.848 32.545 31.700 -0.003 0.000 0.955 119 T N 2.036 116.663 114.554 0.121 0.000 2.728 119 T HA 0.276 4.626 4.350 0.000 0.000 0.296 119 T C 0.136 174.906 174.700 0.117 0.000 0.940 119 T CA -0.271 61.887 62.100 0.097 0.000 1.013 119 T CB 0.281 69.206 68.868 0.096 0.000 0.912 119 T HN 0.097 nan 8.240 nan 0.000 0.484 120 V N 3.824 123.784 119.914 0.076 0.000 2.394 120 V HA 0.502 4.622 4.120 0.000 0.000 0.282 120 V C 0.166 176.297 176.094 0.062 0.000 1.031 120 V CA -0.561 61.779 62.300 0.067 0.000 0.881 120 V CB 1.538 33.357 31.823 -0.007 0.000 0.982 120 V HN 0.899 nan 8.190 nan 0.000 0.451 121 S N 5.163 120.938 115.700 0.125 0.000 2.561 121 S HA 0.655 5.125 4.470 0.000 0.000 0.303 121 S C -0.608 173.937 174.600 -0.092 0.000 1.110 121 S CA -0.372 57.847 58.200 0.031 0.000 1.034 121 S CB 1.667 65.040 63.200 0.288 0.000 1.010 121 S HN 0.671 nan 8.310 nan 0.000 0.482 122 I N 3.324 123.683 120.570 -0.351 0.000 2.441 122 I HA 0.610 4.780 4.170 0.000 0.000 0.295 122 I C -1.819 173.964 176.117 -0.557 0.000 0.994 122 I CA -0.991 60.193 61.300 -0.194 0.000 1.144 122 I CB 0.765 38.806 38.000 0.068 0.000 1.314 122 I HN 0.520 nan 8.210 nan 0.000 0.445 123 F N 8.079 128.045 119.950 0.026 0.000 2.539 123 F HA 0.499 5.026 4.527 0.000 0.000 0.328 123 F C -2.188 173.483 175.800 -0.216 0.000 1.148 123 F CA -2.260 55.672 58.000 -0.114 0.000 0.940 123 F CB 1.182 40.116 39.000 -0.110 0.000 1.194 123 F HN 0.257 nan 8.300 nan 0.000 0.438 124 P HA 0.201 nan 4.420 nan 0.000 0.272 124 P C -2.642 174.445 177.300 -0.354 0.000 1.240 124 P CA -1.408 61.286 63.100 -0.676 0.000 0.791 124 P CB 0.196 31.131 31.700 -1.276 0.000 0.978 125 P HA -0.036 nan 4.420 nan 0.000 0.267 125 P C 0.298 177.448 177.300 -0.251 0.000 1.195 125 P CA 0.520 63.374 63.100 -0.411 0.000 0.773 125 P CB 0.072 31.352 31.700 -0.700 0.000 0.837 126 S N 0.533 116.130 115.700 -0.173 0.000 2.617 126 S HA 0.181 4.651 4.470 0.000 0.000 0.269 126 S C 1.168 175.710 174.600 -0.096 0.000 1.292 126 S CA -0.307 57.828 58.200 -0.109 0.000 1.010 126 S CB 0.779 63.932 63.200 -0.079 0.000 0.944 126 S HN 0.292 nan 8.310 nan 0.000 0.536 127 S N 1.190 116.853 115.700 -0.061 0.000 2.423 127 S HA -0.085 4.385 4.470 0.000 0.000 0.231 127 S C 1.696 176.273 174.600 -0.037 0.000 1.014 127 S CA 1.173 59.349 58.200 -0.040 0.000 0.965 127 S CB -0.431 62.757 63.200 -0.021 0.000 0.785 127 S HN 0.828 nan 8.310 nan 0.000 0.495 128 E N 1.144 121.319 120.200 -0.041 0.000 2.047 128 E HA -0.206 4.144 4.350 0.000 0.000 0.191 128 E C 2.243 178.818 176.600 -0.043 0.000 0.987 128 E CA 0.898 57.276 56.400 -0.035 0.000 0.799 128 E CB -0.194 29.486 29.700 -0.034 0.000 0.752 128 E HN 0.557 nan 8.360 nan 0.000 0.449 129 Q N 1.145 120.908 119.800 -0.061 0.000 2.046 129 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 129 Q C 2.358 178.318 176.000 -0.066 0.000 0.975 129 Q CA 0.935 56.696 55.803 -0.070 0.000 0.836 129 Q CB -0.047 28.632 28.738 -0.099 0.000 0.896 129 Q HN 0.243 nan 8.270 nan 0.000 0.428 130 L N 0.199 121.376 121.223 -0.076 0.000 2.013 130 L HA -0.259 4.081 4.340 0.000 0.000 0.212 130 L C 2.577 179.434 176.870 -0.021 0.000 1.073 130 L CA 1.818 56.627 54.840 -0.052 0.000 0.753 130 L CB -0.892 41.145 42.059 -0.038 0.000 0.890 130 L HN 0.321 nan 8.230 nan 0.000 0.432 131 T N -0.539 114.003 114.554 -0.020 0.000 2.665 131 T HA -0.205 4.145 4.350 0.000 0.000 0.268 131 T C 1.934 176.628 174.700 -0.011 0.000 1.035 131 T CA 1.883 63.977 62.100 -0.010 0.000 1.151 131 T CB -0.296 68.565 68.868 -0.012 0.000 0.862 131 T HN 0.579 nan 8.240 nan 0.000 0.438 132 S N 0.209 115.898 115.700 -0.018 0.000 2.603 132 S HA 0.287 4.757 4.470 0.000 0.000 0.229 132 S C 1.706 176.297 174.600 -0.014 0.000 0.972 132 S CA 0.701 58.891 58.200 -0.016 0.000 0.935 132 S CB -0.223 62.964 63.200 -0.022 0.000 0.769 132 S HN 0.819 nan 8.310 nan 0.000 0.536 133 G N -0.235 108.557 108.800 -0.014 0.000 2.144 133 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 133 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 133 G C 0.239 175.130 174.900 -0.015 0.000 0.988 133 G CA -0.314 44.782 45.100 -0.006 0.000 0.659 133 G HN 1.059 nan 8.290 nan 0.000 0.522 134 G N -1.064 107.713 108.800 -0.038 0.000 2.509 134 G HA2 0.879 4.839 3.960 0.000 0.000 0.328 134 G HA3 0.879 4.839 3.960 0.000 0.000 0.328 134 G C -0.219 174.618 174.900 -0.105 0.000 1.194 134 G CA -0.197 44.868 45.100 -0.058 0.000 0.967 134 G HN 1.696 nan 8.290 nan 0.000 0.488 135 A N 0.419 123.156 122.820 -0.138 0.000 2.872 135 A HA 0.634 4.954 4.320 0.000 0.000 0.305 135 A C -0.294 177.133 177.584 -0.262 0.000 1.171 135 A CA -0.410 51.464 52.037 -0.271 0.000 0.782 135 A CB 0.653 19.505 19.000 -0.247 0.000 1.329 135 A HN 0.648 nan 8.150 nan 0.000 0.432 136 S N 0.813 116.363 115.700 -0.251 0.000 2.442 136 S HA 0.550 5.021 4.470 0.000 0.000 0.297 136 S C -0.046 174.421 174.600 -0.221 0.000 1.131 136 S CA -0.451 57.625 58.200 -0.207 0.000 1.092 136 S CB 1.396 64.506 63.200 -0.149 0.000 0.998 136 S HN 0.608 nan 8.310 nan 0.000 0.478 137 V N 4.529 124.319 119.914 -0.207 0.000 2.347 137 V HA 0.417 4.537 4.120 0.000 0.000 0.280 137 V C -0.067 176.059 176.094 0.053 0.000 1.021 137 V CA -0.630 61.631 62.300 -0.065 0.000 0.847 137 V CB 1.138 32.922 31.823 -0.065 0.000 0.990 137 V HN 0.660 nan 8.190 nan 0.000 0.444 138 V N 3.639 123.639 119.914 0.144 0.000 2.732 138 V HA 0.598 4.718 4.120 0.000 0.000 0.310 138 V C -0.112 176.104 176.094 0.203 0.000 1.053 138 V CA -0.502 61.847 62.300 0.082 0.000 0.957 138 V CB 1.963 33.640 31.823 -0.243 0.000 1.018 138 V HN 0.991 nan 8.190 nan 0.000 0.452 139 c N 4.318 122.929 118.600 0.018 0.000 2.686 139 c HA 0.769 5.339 4.570 0.000 0.000 0.318 139 c C -1.467 172.538 174.090 -0.142 0.000 1.160 139 c CA -0.615 55.691 56.329 -0.037 0.000 1.396 139 c CB 0.599 43.012 42.510 -0.163 0.000 1.924 139 c HN 0.667 nan 8.230 nan 0.000 0.471 140 F N 5.677 125.757 119.950 0.217 0.000 2.467 140 F HA 0.697 5.224 4.527 0.000 0.000 0.336 140 F C -0.313 175.561 175.800 0.123 0.000 1.123 140 F CA -1.028 57.068 58.000 0.161 0.000 0.964 140 F CB 1.609 40.724 39.000 0.193 0.000 1.136 140 F HN 0.251 nan 8.300 nan 0.000 0.447 141 L N 4.055 125.474 121.223 0.327 0.000 2.356 141 L HA 0.398 4.738 4.340 0.000 0.000 0.264 141 L C -0.501 176.622 176.870 0.422 0.000 1.029 141 L CA -0.515 54.473 54.840 0.247 0.000 0.897 141 L CB 0.473 42.586 42.059 0.091 0.000 1.256 141 L HN 0.501 nan 8.230 nan 0.000 0.444 142 N N 1.824 120.717 118.700 0.321 0.000 2.466 142 N HA 0.409 5.149 4.740 0.000 0.000 0.294 142 N C -0.469 175.159 175.510 0.198 0.000 1.129 142 N CA -0.985 52.206 53.050 0.235 0.000 0.931 142 N CB 0.682 39.235 38.487 0.109 0.000 1.193 142 N HN 0.460 nan 8.380 nan 0.000 0.500 143 N N 0.274 118.999 118.700 0.041 0.000 2.667 143 N HA -0.209 4.531 4.740 0.000 0.000 0.263 143 N C -1.501 174.049 175.510 0.066 0.000 1.038 143 N CA 0.670 53.709 53.050 -0.017 0.000 0.749 143 N CB -1.384 37.107 38.487 0.007 0.000 0.892 143 N HN 0.394 nan 8.380 nan 0.000 0.546 144 F N -1.915 118.080 119.950 0.077 0.000 2.541 144 F HA 0.857 5.384 4.527 0.000 0.000 0.331 144 F C -0.242 175.691 175.800 0.221 0.000 1.057 144 F CA -1.516 56.480 58.000 -0.008 0.000 0.975 144 F CB 1.307 40.130 39.000 -0.295 0.000 1.246 144 F HN 0.035 nan 8.300 nan 0.000 0.484 145 Y N 2.016 122.512 120.300 0.327 0.000 2.474 145 Y HA 0.441 4.991 4.550 0.000 0.000 0.326 145 Y C -2.920 173.322 175.900 0.570 0.000 1.160 145 Y CA -2.342 56.013 58.100 0.425 0.000 1.056 145 Y CB 2.253 40.870 38.460 0.262 0.000 1.330 145 Y HN 0.532 nan 8.280 nan 0.000 0.447 146 P HA 0.039 nan 4.420 nan 0.000 0.274 146 P C -0.234 177.025 177.300 -0.068 0.000 1.264 146 P CA 0.061 62.777 63.100 -0.640 0.000 0.795 146 P CB 0.912 32.354 31.700 -0.430 0.000 1.064 147 K N -0.615 119.506 120.400 -0.465 0.000 2.362 147 K HA -0.063 4.257 4.320 0.000 0.000 0.200 147 K C -0.379 176.260 176.600 0.065 0.000 1.046 147 K CA 0.805 56.809 56.287 -0.471 0.000 0.952 147 K CB -0.799 30.882 32.500 -1.365 0.000 0.753 147 K HN 0.289 nan 8.250 nan 0.000 0.466 148 D N 1.678 122.067 120.400 -0.018 0.000 2.417 148 D HA 0.292 4.932 4.640 0.000 0.000 0.250 148 D C -0.507 175.827 176.300 0.056 0.000 1.166 148 D CA 0.312 54.301 54.000 -0.019 0.000 0.881 148 D CB 0.876 41.620 40.800 -0.094 0.000 1.164 148 D HN 0.259 nan 8.370 nan 0.000 0.467 149 I N 1.352 121.936 120.570 0.023 0.000 2.828 149 I HA 0.246 4.417 4.170 0.000 0.000 0.295 149 I C -1.845 174.277 176.117 0.008 0.000 1.459 149 I CA -0.769 60.506 61.300 -0.041 0.000 1.015 149 I CB 1.712 39.496 38.000 -0.360 0.000 1.345 149 I HN 0.220 nan 8.210 nan 0.000 0.449 150 N N 5.001 123.690 118.700 -0.018 0.000 2.321 150 N HA 0.575 5.316 4.740 0.000 0.000 0.299 150 N C -1.571 173.930 175.510 -0.014 0.000 1.048 150 N CA -0.386 52.673 53.050 0.014 0.000 0.836 150 N CB 2.984 41.472 38.487 0.002 0.000 1.269 150 N HN 0.315 nan 8.380 nan 0.000 0.486 151 V N 1.411 121.334 119.914 0.014 0.000 2.588 151 V HA 0.466 4.586 4.120 0.000 0.000 0.304 151 V C -0.841 175.231 176.094 -0.037 0.000 1.042 151 V CA -0.613 61.653 62.300 -0.056 0.000 0.877 151 V CB 1.712 33.501 31.823 -0.058 0.000 0.996 151 V HN 0.571 nan 8.190 nan 0.000 0.425 152 K N 5.618 125.950 120.400 -0.114 0.000 2.397 152 K HA 0.461 4.781 4.320 0.000 0.000 0.253 152 K C -1.843 174.696 176.600 -0.102 0.000 0.932 152 K CA -0.603 55.662 56.287 -0.036 0.000 0.795 152 K CB 1.613 34.102 32.500 -0.018 0.000 1.159 152 K HN 0.713 nan 8.250 nan 0.000 0.424 153 W N 2.875 124.175 121.300 0.001 0.000 2.570 153 W HA 0.432 5.092 4.660 0.000 0.000 0.337 153 W C -0.257 176.242 176.519 -0.033 0.000 1.067 153 W CA -0.531 56.811 57.345 -0.004 0.000 1.229 153 W CB 1.542 31.010 29.460 0.014 0.000 1.355 153 W HN 0.266 nan 8.180 nan 0.000 0.555 154 K N 3.569 124.101 120.400 0.220 0.000 2.507 154 K HA 0.513 4.833 4.320 0.000 0.000 0.251 154 K C -1.177 175.403 176.600 -0.033 0.000 0.943 154 K CA -0.704 55.615 56.287 0.054 0.000 0.794 154 K CB 1.975 34.469 32.500 -0.010 0.000 1.188 154 K HN 0.349 nan 8.250 nan 0.000 0.428 155 I N 3.083 123.558 120.570 -0.159 0.000 2.390 155 I HA 0.137 4.307 4.170 0.000 0.000 0.283 155 I C -0.558 175.339 176.117 -0.368 0.000 1.016 155 I CA -0.363 60.686 61.300 -0.419 0.000 1.151 155 I CB 1.399 39.060 38.000 -0.565 0.000 1.293 155 I HN 0.708 nan 8.210 nan 0.000 0.458 156 D N 5.300 125.499 120.400 -0.335 0.000 2.835 156 D HA -0.172 4.468 4.640 0.000 0.000 0.230 156 D C 1.102 177.332 176.300 -0.117 0.000 1.130 156 D CA 1.645 55.537 54.000 -0.180 0.000 0.738 156 D CB -0.857 39.907 40.800 -0.061 0.000 1.090 156 D HN 1.119 nan 8.370 nan 0.000 0.433 157 G N -1.633 107.095 108.800 -0.119 0.000 2.241 157 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 157 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 157 G C 0.407 175.271 174.900 -0.059 0.000 0.998 157 G CA 0.475 45.530 45.100 -0.076 0.000 0.621 157 G HN 0.613 nan 8.290 nan 0.000 0.519 158 S N 0.885 116.543 115.700 -0.070 0.000 2.480 158 S HA 0.517 4.987 4.470 0.000 0.000 0.286 158 S C 0.095 174.673 174.600 -0.038 0.000 1.180 158 S CA -0.474 57.697 58.200 -0.048 0.000 1.075 158 S CB 2.081 65.254 63.200 -0.046 0.000 0.996 158 S HN 0.506 nan 8.310 nan 0.000 0.487 159 E N 1.287 121.483 120.200 -0.008 0.000 2.413 159 E HA 0.034 4.385 4.350 0.000 0.000 0.263 159 E C -0.170 176.447 176.600 0.028 0.000 1.015 159 E CA -0.099 56.316 56.400 0.026 0.000 0.916 159 E CB 0.430 30.149 29.700 0.031 0.000 0.947 159 E HN 0.284 nan 8.360 nan 0.000 0.440 160 R N 2.750 123.295 120.500 0.075 0.000 2.402 160 R HA 0.107 4.448 4.340 0.000 0.000 0.290 160 R C -0.240 176.106 176.300 0.076 0.000 1.321 160 R CA -0.227 55.900 56.100 0.046 0.000 1.283 160 R CB 0.268 30.575 30.300 0.012 0.000 1.111 160 R HN 0.489 nan 8.270 nan 0.000 0.578 161 Q N 0.141 119.977 119.800 0.060 0.000 2.311 161 Q HA 0.137 4.478 4.340 0.000 0.000 0.203 161 Q C 0.252 176.279 176.000 0.045 0.000 0.954 161 Q CA 0.719 56.564 55.803 0.071 0.000 0.885 161 Q CB 0.045 28.817 28.738 0.057 0.000 0.963 161 Q HN 0.319 nan 8.270 nan 0.000 0.471 162 N N 0.319 119.028 118.700 0.016 0.000 2.498 162 N HA 0.341 5.082 4.740 0.000 0.000 0.287 162 N C 0.268 175.757 175.510 -0.035 0.000 1.097 162 N CA 0.778 53.828 53.050 0.000 0.000 0.973 162 N CB 1.168 39.655 38.487 0.001 0.000 1.153 162 N HN 0.351 nan 8.380 nan 0.000 0.472 163 G N 1.124 109.903 108.800 -0.034 0.000 2.149 163 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 163 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 163 G C -0.500 174.334 174.900 -0.111 0.000 1.018 163 G CA 0.135 45.195 45.100 -0.067 0.000 0.728 163 G HN 0.450 nan 8.290 nan 0.000 0.508 164 V N 0.752 120.626 119.914 -0.067 0.000 2.459 164 V HA 0.697 4.817 4.120 0.000 0.000 0.295 164 V C 0.491 176.589 176.094 0.007 0.000 1.029 164 V CA -0.798 61.466 62.300 -0.060 0.000 0.874 164 V CB 1.970 33.810 31.823 0.028 0.000 0.985 164 V HN 0.287 nan 8.190 nan 0.000 0.438 165 L N 5.065 126.283 121.223 -0.008 0.000 2.325 165 L HA 0.555 4.895 4.340 0.000 0.000 0.281 165 L C -0.300 176.546 176.870 -0.039 0.000 1.004 165 L CA -0.214 54.622 54.840 -0.005 0.000 0.823 165 L CB 1.604 43.651 42.059 -0.021 0.000 1.236 165 L HN 0.717 nan 8.230 nan 0.000 0.415 166 N N 1.530 120.165 118.700 -0.107 0.000 2.319 166 N HA 0.582 5.323 4.740 0.000 0.000 0.305 166 N C -1.204 173.881 175.510 -0.708 0.000 1.103 166 N CA -0.518 52.291 53.050 -0.402 0.000 0.815 166 N CB 2.317 40.527 38.487 -0.462 0.000 1.288 166 N HN 0.331 nan 8.380 nan 0.000 0.493 167 S N 0.540 115.734 115.700 -0.844 0.000 2.549 167 S HA 0.571 5.041 4.470 0.000 0.000 0.280 167 S C -1.838 172.344 174.600 -0.697 0.000 1.109 167 S CA -0.653 57.200 58.200 -0.578 0.000 0.905 167 S CB 0.872 63.980 63.200 -0.153 0.000 1.081 167 S HN 0.469 nan 8.310 nan 0.000 0.477 168 W N 2.531 123.914 121.300 0.137 0.000 2.819 168 W HA 0.364 5.025 4.660 0.000 0.000 0.337 168 W C 0.177 176.769 176.519 0.122 0.000 1.077 168 W CA -0.783 56.654 57.345 0.154 0.000 1.226 168 W CB 1.503 31.057 29.460 0.156 0.000 1.419 168 W HN 0.763 nan 8.180 nan 0.000 0.502 169 T N -1.269 113.463 114.554 0.298 0.000 2.874 169 T HA 0.265 4.615 4.350 0.000 0.000 0.281 169 T C 0.021 174.856 174.700 0.224 0.000 0.994 169 T CA -0.593 61.616 62.100 0.181 0.000 1.015 169 T CB 1.714 70.628 68.868 0.077 0.000 1.028 169 T HN 0.163 nan 8.240 nan 0.000 0.523 170 D N 0.298 120.782 120.400 0.141 0.000 2.411 170 D HA 0.137 4.777 4.640 0.000 0.000 0.251 170 D C 0.339 176.655 176.300 0.026 0.000 1.201 170 D CA -0.388 53.700 54.000 0.146 0.000 0.996 170 D CB 0.547 41.402 40.800 0.092 0.000 1.101 170 D HN 0.707 nan 8.370 nan 0.000 0.504 171 Q N 0.757 120.517 119.800 -0.065 0.000 2.286 171 Q HA -0.060 4.280 4.340 0.000 0.000 0.290 171 Q C -0.699 175.130 176.000 -0.284 0.000 1.049 171 Q CA 0.062 55.558 55.803 -0.513 0.000 0.923 171 Q CB 0.428 28.934 28.738 -0.387 0.000 1.183 171 Q HN 0.249 nan 8.270 nan 0.000 0.383 172 D N 1.422 121.628 120.400 -0.323 0.000 2.450 172 D HA -0.041 4.599 4.640 0.000 0.000 0.247 172 D C 0.755 176.972 176.300 -0.137 0.000 1.162 172 D CA 0.564 54.455 54.000 -0.182 0.000 0.879 172 D CB 0.824 41.521 40.800 -0.170 0.000 1.163 172 D HN 0.603 nan 8.370 nan 0.000 0.472 173 S N 3.122 118.769 115.700 -0.088 0.000 2.507 173 S HA -0.131 4.339 4.470 0.000 0.000 0.235 173 S C 1.513 176.078 174.600 -0.059 0.000 0.988 173 S CA 0.536 58.699 58.200 -0.062 0.000 0.944 173 S CB 0.058 63.234 63.200 -0.039 0.000 0.762 173 S HN 0.544 nan 8.310 nan 0.000 0.526 174 K N 1.409 121.768 120.400 -0.068 0.000 2.225 174 K HA 0.023 4.343 4.320 0.000 0.000 0.204 174 K C 0.751 177.310 176.600 -0.068 0.000 1.047 174 K CA 1.201 57.453 56.287 -0.059 0.000 0.970 174 K CB 0.094 32.563 32.500 -0.051 0.000 0.939 174 K HN 0.491 nan 8.250 nan 0.000 0.472 175 D N -1.139 119.211 120.400 -0.083 0.000 2.398 175 D HA 0.105 4.745 4.640 0.000 0.000 0.210 175 D C -0.199 176.028 176.300 -0.121 0.000 1.094 175 D CA -0.008 53.939 54.000 -0.088 0.000 0.839 175 D CB 0.828 41.585 40.800 -0.071 0.000 0.963 175 D HN 0.014 nan 8.370 nan 0.000 0.506 176 S N -0.959 114.653 115.700 -0.147 0.000 3.445 176 S HA -0.224 4.246 4.470 0.000 0.000 0.319 176 S C 0.750 175.206 174.600 -0.239 0.000 1.209 176 S CA 1.183 59.270 58.200 -0.190 0.000 0.934 176 S CB -2.601 60.506 63.200 -0.155 0.000 0.999 176 S HN 0.842 nan 8.310 nan 0.000 0.582 177 T N -1.565 112.846 114.554 -0.239 0.000 2.880 177 T HA 0.738 5.089 4.350 0.000 0.000 0.279 177 T C -0.300 174.066 174.700 -0.556 0.000 0.990 177 T CA -0.550 61.435 62.100 -0.192 0.000 0.938 177 T CB 0.837 69.656 68.868 -0.082 0.000 1.206 177 T HN 0.181 nan 8.240 nan 0.000 0.573 178 Y N -1.117 118.954 120.300 -0.382 0.000 2.545 178 Y HA 0.669 5.219 4.550 0.000 0.000 0.348 178 Y C 0.242 175.579 175.900 -0.938 0.000 1.002 178 Y CA -0.912 56.836 58.100 -0.588 0.000 1.039 178 Y CB 2.718 40.800 38.460 -0.630 0.000 1.271 178 Y HN 0.771 nan 8.280 nan 0.000 0.467 179 S N 2.670 118.214 115.700 -0.260 0.000 2.599 179 S HA 0.825 5.295 4.470 0.000 0.000 0.287 179 S C -1.174 173.592 174.600 0.277 0.000 1.105 179 S CA -0.929 57.277 58.200 0.009 0.000 0.899 179 S CB 1.849 65.053 63.200 0.007 0.000 1.100 179 S HN 0.642 nan 8.310 nan 0.000 0.482 180 M N 0.825 120.659 119.600 0.389 0.000 2.421 180 M HA 0.719 5.199 4.480 0.000 0.000 0.287 180 M C -1.171 175.230 176.300 0.168 0.000 1.183 180 M CA -0.506 54.904 55.300 0.183 0.000 0.916 180 M CB 2.116 34.838 32.600 0.204 0.000 1.701 180 M HN 0.536 nan 8.290 nan 0.000 0.470 181 S N 1.677 117.405 115.700 0.045 0.000 2.537 181 S HA 0.828 5.298 4.470 0.000 0.000 0.301 181 S C -0.726 173.862 174.600 -0.020 0.000 1.092 181 S CA -0.645 57.663 58.200 0.179 0.000 1.048 181 S CB 1.878 65.269 63.200 0.319 0.000 1.053 181 S HN 0.873 nan 8.310 nan 0.000 0.501 182 S N 1.387 117.114 115.700 0.044 0.000 2.733 182 S HA 0.613 5.084 4.470 0.000 0.000 0.294 182 S C -1.167 173.591 174.600 0.264 0.000 1.149 182 S CA -0.470 57.822 58.200 0.154 0.000 1.034 182 S CB 1.004 64.364 63.200 0.267 0.000 1.015 182 S HN 0.811 nan 8.310 nan 0.000 0.486 183 T N 5.420 120.041 114.554 0.112 0.000 2.791 183 T HA 0.395 4.745 4.350 0.000 0.000 0.288 183 T C -0.555 174.032 174.700 -0.188 0.000 0.999 183 T CA -0.417 61.679 62.100 -0.006 0.000 0.952 183 T CB 0.900 69.732 68.868 -0.059 0.000 0.938 183 T HN 0.633 nan 8.240 nan 0.000 0.444 184 L N 3.866 124.795 121.223 -0.489 0.000 2.260 184 L HA 0.469 4.809 4.340 0.000 0.000 0.289 184 L C 0.183 176.828 176.870 -0.374 0.000 1.057 184 L CA -0.222 54.209 54.840 -0.683 0.000 0.811 184 L CB 0.915 42.167 42.059 -1.345 0.000 1.184 184 L HN 0.581 nan 8.230 nan 0.000 0.429 185 T N 5.144 119.553 114.554 -0.241 0.000 2.749 185 T HA 0.602 4.952 4.350 0.000 0.000 0.287 185 T C -0.202 174.429 174.700 -0.115 0.000 0.970 185 T CA -0.313 61.692 62.100 -0.159 0.000 0.980 185 T CB 0.536 69.338 68.868 -0.111 0.000 0.924 185 T HN 0.457 nan 8.240 nan 0.000 0.456 186 L N 3.093 124.264 121.223 -0.086 0.000 2.225 186 L HA 0.770 5.110 4.340 0.000 0.000 0.257 186 L C 0.679 177.549 176.870 -0.000 0.000 1.101 186 L CA -0.999 53.833 54.840 -0.013 0.000 1.073 186 L CB 1.530 43.628 42.059 0.065 0.000 1.627 186 L HN 0.723 nan 8.230 nan 0.000 0.518 187 T N -3.873 110.712 114.554 0.051 0.000 2.942 187 T HA 0.338 4.688 4.350 0.000 0.000 0.289 187 T C 0.564 175.317 174.700 0.089 0.000 1.044 187 T CA -0.687 61.440 62.100 0.044 0.000 1.023 187 T CB 1.700 70.594 68.868 0.044 0.000 1.123 187 T HN 0.548 nan 8.240 nan 0.000 0.512 188 K N 0.532 120.970 120.400 0.064 0.000 2.044 188 K HA -0.215 4.105 4.320 0.000 0.000 0.210 188 K C 1.338 178.026 176.600 0.147 0.000 1.049 188 K CA 2.353 58.701 56.287 0.101 0.000 0.927 188 K CB -0.460 32.074 32.500 0.057 0.000 0.713 188 K HN 0.698 nan 8.250 nan 0.000 0.443 189 D N 0.109 120.566 120.400 0.096 0.000 2.097 189 D HA -0.155 4.485 4.640 0.000 0.000 0.195 189 D C 1.828 178.186 176.300 0.097 0.000 0.989 189 D CA 1.246 55.293 54.000 0.079 0.000 0.827 189 D CB 0.040 40.869 40.800 0.047 0.000 0.966 189 D HN 0.332 nan 8.370 nan 0.000 0.456 190 E N -0.796 119.478 120.200 0.123 0.000 2.058 190 E HA -0.253 4.097 4.350 0.000 0.000 0.194 190 E C 1.958 178.719 176.600 0.270 0.000 0.997 190 E CA 0.831 57.329 56.400 0.165 0.000 0.801 190 E CB -0.143 29.653 29.700 0.160 0.000 0.746 190 E HN 0.367 nan 8.360 nan 0.000 0.450 191 Y N 1.515 121.914 120.300 0.165 0.000 2.128 191 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 191 Y C 1.779 177.833 175.900 0.258 0.000 1.154 191 Y CA 2.079 60.314 58.100 0.224 0.000 1.149 191 Y CB -0.124 38.367 38.460 0.052 0.000 0.976 191 Y HN 0.040 nan 8.280 nan 0.000 0.505 192 E N -0.317 119.934 120.200 0.085 0.000 2.472 192 E HA -0.087 4.263 4.350 0.000 0.000 0.200 192 E C 1.810 178.368 176.600 -0.070 0.000 1.046 192 E CA 0.279 56.665 56.400 -0.023 0.000 0.871 192 E CB -0.055 29.680 29.700 0.057 0.000 0.806 192 E HN 0.367 nan 8.360 nan 0.000 0.533 193 R N -0.046 120.401 120.500 -0.089 0.000 2.310 193 R HA 0.073 4.414 4.340 0.000 0.000 0.202 193 R C -0.054 175.897 176.300 -0.582 0.000 0.933 193 R CA 0.350 56.280 56.100 -0.283 0.000 1.054 193 R CB 0.274 30.391 30.300 -0.305 0.000 0.985 193 R HN 0.184 nan 8.270 nan 0.000 0.489 194 H N -2.223 116.795 119.070 -0.087 0.000 2.980 194 H HA 0.159 4.715 4.556 0.000 0.000 0.367 194 H C -0.085 175.122 175.328 -0.200 0.000 1.206 194 H CA -0.715 55.224 56.048 -0.181 0.000 1.126 194 H CB 1.771 31.346 29.762 -0.312 0.000 1.838 194 H HN -0.097 nan 8.280 nan 0.000 0.552 195 N N 0.058 118.689 118.700 -0.114 0.000 2.564 195 N HA 0.010 4.750 4.740 0.000 0.000 0.202 195 N C -0.355 175.059 175.510 -0.160 0.000 1.052 195 N CA 0.230 53.234 53.050 -0.078 0.000 0.872 195 N CB 0.838 39.298 38.487 -0.044 0.000 1.303 195 N HN 0.265 nan 8.380 nan 0.000 0.440 196 S N 0.656 116.158 115.700 -0.329 0.000 2.475 196 S HA 0.387 4.857 4.470 0.000 0.000 0.281 196 S C -1.342 172.823 174.600 -0.725 0.000 1.198 196 S CA -0.266 57.702 58.200 -0.385 0.000 1.063 196 S CB 0.486 63.544 63.200 -0.236 0.000 0.972 196 S HN 0.167 nan 8.310 nan 0.000 0.486 197 Y N 1.332 121.352 120.300 -0.466 0.000 2.326 197 Y HA 0.411 4.961 4.550 0.000 0.000 0.329 197 Y C 0.492 176.212 175.900 -0.300 0.000 0.973 197 Y CA -0.640 57.217 58.100 -0.405 0.000 1.162 197 Y CB 1.821 39.849 38.460 -0.721 0.000 1.147 197 Y HN 0.429 nan 8.280 nan 0.000 0.456 198 T N 2.625 117.197 114.554 0.030 0.000 2.841 198 T HA 0.383 4.733 4.350 0.000 0.000 0.283 198 T C -1.304 173.311 174.700 -0.142 0.000 1.000 198 T CA -0.553 61.521 62.100 -0.043 0.000 0.977 198 T CB 1.321 70.145 68.868 -0.073 0.000 0.979 198 T HN 0.702 nan 8.240 nan 0.000 0.446 199 c N 3.742 122.151 118.600 -0.318 0.000 2.340 199 c HA 0.597 5.168 4.570 0.000 0.000 0.323 199 c C -0.484 173.392 174.090 -0.357 0.000 1.260 199 c CA -0.449 55.500 56.329 -0.633 0.000 1.464 199 c CB -0.511 41.538 42.510 -0.768 0.000 2.156 199 c HN 0.939 nan 8.230 nan 0.000 0.476 200 E N 3.662 123.667 120.200 -0.324 0.000 2.176 200 E HA 0.615 4.965 4.350 0.000 0.000 0.267 200 E C -0.699 175.800 176.600 -0.168 0.000 0.893 200 E CA -0.287 56.000 56.400 -0.187 0.000 0.761 200 E CB 1.941 31.566 29.700 -0.124 0.000 1.133 200 E HN 0.819 nan 8.360 nan 0.000 0.409 201 A N 2.533 125.277 122.820 -0.127 0.000 2.288 201 A HA 0.512 4.832 4.320 0.000 0.000 0.320 201 A C -0.372 177.171 177.584 -0.069 0.000 1.217 201 A CA -0.637 51.333 52.037 -0.112 0.000 0.840 201 A CB 0.880 19.805 19.000 -0.124 0.000 1.179 201 A HN 0.501 nan 8.150 nan 0.000 0.504 202 T N 2.547 117.066 114.554 -0.057 0.000 2.821 202 T HA 0.468 4.818 4.350 0.000 0.000 0.307 202 T C -0.608 174.088 174.700 -0.006 0.000 1.034 202 T CA 0.012 62.095 62.100 -0.028 0.000 0.953 202 T CB 0.100 68.950 68.868 -0.032 0.000 0.968 202 T HN 0.744 nan 8.240 nan 0.000 0.462 203 H N 1.858 120.870 119.070 -0.097 0.000 2.679 203 H HA 0.424 4.980 4.556 0.000 0.000 0.367 203 H C 1.047 176.350 175.328 -0.040 0.000 1.162 203 H CA -1.189 54.801 56.048 -0.096 0.000 1.181 203 H CB 1.443 31.142 29.762 -0.106 0.000 1.693 203 H HN 0.420 nan 8.280 nan 0.000 0.538 204 K N 0.308 120.350 120.400 -0.596 0.000 2.589 204 K HA -0.106 4.214 4.320 0.000 0.000 0.195 204 K C 0.899 177.412 176.600 -0.145 0.000 1.040 204 K CA 1.885 57.977 56.287 -0.324 0.000 0.950 204 K CB -0.356 31.938 32.500 -0.344 0.000 0.781 204 K HN 0.580 nan 8.250 nan 0.000 0.486 205 T N -3.671 110.871 114.554 -0.020 0.000 3.037 205 T HA 0.077 4.427 4.350 0.000 0.000 0.251 205 T C 1.730 176.483 174.700 0.088 0.000 1.079 205 T CA 0.310 62.488 62.100 0.130 0.000 1.067 205 T CB 0.010 69.073 68.868 0.325 0.000 0.948 205 T HN 0.334 nan 8.240 nan 0.000 0.496 206 S N -0.191 115.548 115.700 0.065 0.000 2.665 206 S HA 0.189 4.659 4.470 0.000 0.000 0.240 206 S C 1.472 176.079 174.600 0.011 0.000 1.081 206 S CA 0.819 59.043 58.200 0.040 0.000 0.887 206 S CB -0.204 63.022 63.200 0.043 0.000 0.805 206 S HN 0.353 nan 8.310 nan 0.000 0.486 207 T N 1.892 116.444 114.554 -0.004 0.000 12.566 207 T HA -0.235 4.116 4.350 0.000 0.000 0.419 207 T C 0.417 175.111 174.700 -0.011 0.000 1.442 207 T CA 2.223 64.315 62.100 -0.013 0.000 2.381 207 T CB -2.062 66.799 68.868 -0.012 0.000 2.842 207 T HN 0.633 nan 8.240 nan 0.000 0.781 208 S N 3.938 119.635 115.700 -0.006 0.000 2.416 208 S HA 0.416 4.886 4.470 0.000 0.000 0.302 208 S C -2.276 172.318 174.600 -0.009 0.000 1.120 208 S CA -0.933 57.263 58.200 -0.008 0.000 1.067 208 S CB 0.936 64.134 63.200 -0.004 0.000 1.057 208 S HN 0.347 nan 8.310 nan 0.000 0.518 209 P HA -0.040 nan 4.420 nan 0.000 0.265 209 P C -0.308 176.976 177.300 -0.028 0.000 1.167 209 P CA 0.288 63.372 63.100 -0.027 0.000 0.760 209 P CB 0.289 31.965 31.700 -0.040 0.000 0.783 210 I N 2.681 123.232 120.570 -0.032 0.000 2.416 210 I HA 0.091 4.261 4.170 0.000 0.000 0.288 210 I C 0.076 176.160 176.117 -0.055 0.000 1.051 210 I CA -0.169 61.112 61.300 -0.031 0.000 1.375 210 I CB 0.609 38.594 38.000 -0.025 0.000 1.407 210 I HN -0.005 nan 8.210 nan 0.000 0.516 211 V N 7.621 127.506 119.914 -0.049 0.000 2.459 211 V HA 0.481 4.601 4.120 0.000 0.000 0.295 211 V C -0.043 176.017 176.094 -0.057 0.000 1.029 211 V CA -0.725 61.536 62.300 -0.064 0.000 0.874 211 V CB 1.751 33.543 31.823 -0.053 0.000 0.985 211 V HN 0.561 nan 8.190 nan 0.000 0.438 212 K N 3.020 123.374 120.400 -0.077 0.000 2.468 212 K HA 0.822 5.142 4.320 0.000 0.000 0.252 212 K C -0.693 175.882 176.600 -0.042 0.000 0.932 212 K CA -0.358 55.898 56.287 -0.053 0.000 0.794 212 K CB 2.417 34.879 32.500 -0.063 0.000 1.241 212 K HN 0.950 nan 8.250 nan 0.000 0.428 213 S N 0.757 116.464 115.700 0.012 0.000 2.661 213 S HA 0.794 5.264 4.470 0.000 0.000 0.268 213 S C -1.088 173.599 174.600 0.145 0.000 1.162 213 S CA -0.960 57.255 58.200 0.025 0.000 0.817 213 S CB 1.251 64.410 63.200 -0.069 0.000 1.141 213 S HN 0.498 nan 8.310 nan 0.000 0.477 214 F N -1.029 118.987 119.950 0.109 0.000 2.715 214 F HA 0.769 5.296 4.527 0.000 0.000 0.318 214 F C -1.412 174.479 175.800 0.152 0.000 1.141 214 F CA -1.014 57.051 58.000 0.108 0.000 0.950 214 F CB 0.968 40.032 39.000 0.107 0.000 1.374 214 F HN 0.583 nan 8.300 nan 0.000 0.477 215 N N 1.113 120.029 118.700 0.360 0.000 2.314 215 N HA 0.287 5.028 4.740 0.000 0.000 0.294 215 N C 0.295 176.050 175.510 0.409 0.000 1.029 215 N CA -0.666 52.524 53.050 0.234 0.000 0.845 215 N CB 2.725 41.283 38.487 0.119 0.000 1.321 215 N HN 0.827 nan 8.380 nan 0.000 0.481 216 R N 1.623 122.340 120.500 0.362 0.000 2.170 216 R HA -0.166 4.174 4.340 0.000 0.000 0.242 216 R C 1.377 177.800 176.300 0.205 0.000 1.145 216 R CA 1.878 58.174 56.100 0.326 0.000 0.984 216 R CB 0.168 30.532 30.300 0.106 0.000 0.869 216 R HN 0.600 nan 8.270 nan 0.000 0.455 217 N N -0.119 118.668 118.700 0.145 0.000 2.510 217 N HA -0.083 4.657 4.740 0.000 0.000 0.186 217 N C 0.065 175.633 175.510 0.096 0.000 1.051 217 N CA 0.421 53.530 53.050 0.100 0.000 0.877 217 N CB 0.122 38.646 38.487 0.062 0.000 1.183 217 N HN 0.408 nan 8.380 nan 0.000 0.443 220 C N 0.000 119.360 119.300 0.099 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.078 59.018 0.100 0.000 1.963 220 C CB 0.000 27.786 27.740 0.077 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568