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 3ifl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQSSHVP DATA SEQUENCE LTFGAGTKLE LKGADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.284 176.300 -0.026 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 V N 1.498 121.391 119.914 -0.035 0.000 2.439 2 V HA 0.191 4.312 4.120 0.002 0.000 0.271 2 V C 0.213 176.303 176.094 -0.007 0.000 1.040 2 V CA -0.389 61.886 62.300 -0.041 0.000 1.002 2 V CB 0.635 32.429 31.823 -0.049 0.000 1.000 2 V HN 0.400 nan 8.190 nan 0.000 0.477 3 L N 7.406 128.632 121.223 0.005 0.000 2.305 3 L HA 0.482 4.823 4.340 0.002 0.000 0.281 3 L C -0.039 176.855 176.870 0.040 0.000 1.085 3 L CA 0.308 55.166 54.840 0.029 0.000 0.813 3 L CB 1.037 43.113 42.059 0.029 0.000 1.157 3 L HN 0.495 nan 8.230 nan 0.000 0.436 4 M N 4.645 124.278 119.600 0.056 0.000 2.072 4 M HA 0.320 4.801 4.480 0.002 0.000 0.331 4 M C -0.435 175.918 176.300 0.088 0.000 1.004 4 M CA -0.189 55.149 55.300 0.064 0.000 0.952 4 M CB 0.779 33.407 32.600 0.047 0.000 1.511 4 M HN 0.507 nan 8.290 nan 0.000 0.422 5 T N 3.942 118.551 114.554 0.091 0.000 2.770 5 T HA 0.410 4.761 4.350 0.002 0.000 0.297 5 T C 0.203 174.974 174.700 0.118 0.000 0.997 5 T CA -0.485 61.671 62.100 0.094 0.000 0.949 5 T CB 0.894 69.807 68.868 0.075 0.000 0.941 5 T HN 0.484 nan 8.240 nan 0.000 0.457 6 Q N 2.238 122.115 119.800 0.129 0.000 2.243 6 Q HA 0.572 4.914 4.340 0.002 0.000 0.252 6 Q C -0.033 176.041 176.000 0.124 0.000 0.909 6 Q CA -0.731 55.169 55.803 0.161 0.000 0.922 6 Q CB 1.303 30.152 28.738 0.186 0.000 1.215 6 Q HN 0.738 nan 8.270 nan 0.000 0.427 7 T N -0.562 114.068 114.554 0.128 0.000 2.921 7 T HA 0.581 4.932 4.350 0.002 0.000 0.297 7 T C -2.782 171.967 174.700 0.081 0.000 1.013 7 T CA -2.011 60.141 62.100 0.087 0.000 0.990 7 T CB 1.969 70.877 68.868 0.066 0.000 1.023 7 T HN 0.272 nan 8.240 nan 0.000 0.447 8 P HA 0.412 nan 4.420 nan 0.000 0.279 8 P C 0.533 177.863 177.300 0.051 0.000 1.276 8 P CA -0.887 62.239 63.100 0.044 0.000 0.801 8 P CB 1.473 33.189 31.700 0.027 0.000 1.127 9 L N -1.099 120.144 121.223 0.034 0.000 2.375 9 L HA 0.096 4.437 4.340 0.002 0.000 0.215 9 L C 1.385 178.265 176.870 0.017 0.000 1.108 9 L CA 1.026 55.882 54.840 0.028 0.000 0.830 9 L CB -0.104 41.962 42.059 0.012 0.000 0.959 9 L HN 0.382 nan 8.230 nan 0.000 0.457 10 S N 0.185 115.891 115.700 0.011 0.000 2.557 10 S HA 0.547 5.019 4.470 0.002 0.000 0.291 10 S C -1.171 173.446 174.600 0.029 0.000 1.116 10 S CA -0.530 57.680 58.200 0.015 0.000 0.992 10 S CB 1.631 64.819 63.200 -0.020 0.000 1.028 10 S HN 0.022 nan 8.310 nan 0.000 0.484 11 L N 7.246 128.498 121.223 0.049 0.000 2.442 11 L HA 0.615 4.956 4.340 0.002 0.000 0.261 11 L C -2.587 174.325 176.870 0.069 0.000 1.000 11 L CA -1.811 53.056 54.840 0.045 0.000 0.882 11 L CB 1.774 43.847 42.059 0.023 0.000 1.207 11 L HN 0.412 nan 8.230 nan 0.000 0.443 12 P HA 0.323 nan 4.420 nan 0.000 0.282 12 P C -0.958 176.395 177.300 0.087 0.000 1.262 12 P CA -0.038 63.140 63.100 0.131 0.000 0.773 12 P CB 1.509 33.324 31.700 0.192 0.000 0.879 13 V N 0.225 120.183 119.914 0.074 0.000 3.130 13 V HA 0.670 4.792 4.120 0.002 0.000 0.310 13 V C -0.249 175.861 176.094 0.026 0.000 1.158 13 V CA -0.956 61.365 62.300 0.035 0.000 1.029 13 V CB 1.870 33.699 31.823 0.011 0.000 1.057 13 V HN 0.392 nan 8.190 nan 0.000 0.436 14 S N 2.331 118.034 115.700 0.006 0.000 2.578 14 S HA 0.664 5.136 4.470 0.002 0.000 0.283 14 S C -0.091 174.503 174.600 -0.010 0.000 1.195 14 S CA -0.655 57.542 58.200 -0.005 0.000 1.050 14 S CB 1.113 64.306 63.200 -0.012 0.000 1.012 14 S HN 0.722 nan 8.310 nan 0.000 0.511 15 L N 2.319 123.535 121.223 -0.011 0.000 2.559 15 L HA 0.172 4.514 4.340 0.002 0.000 0.282 15 L C 1.585 178.441 176.870 -0.023 0.000 1.232 15 L CA 0.725 55.557 54.840 -0.014 0.000 0.885 15 L CB -0.525 41.528 42.059 -0.010 0.000 1.131 15 L HN 1.112 nan 8.230 nan 0.000 0.498 16 G N 1.698 110.479 108.800 -0.032 0.000 2.234 16 G HA2 -0.226 3.736 3.960 0.002 0.000 0.235 16 G HA3 -0.226 3.736 3.960 0.002 0.000 0.235 16 G C 0.141 175.013 174.900 -0.047 0.000 0.997 16 G CA -0.153 44.923 45.100 -0.039 0.000 0.623 16 G HN 0.612 nan 8.290 nan 0.000 0.514 17 D N 0.908 121.282 120.400 -0.044 0.000 2.382 17 D HA 0.409 5.050 4.640 0.002 0.000 0.240 17 D C 0.740 176.998 176.300 -0.070 0.000 1.146 17 D CA 0.108 54.080 54.000 -0.047 0.000 0.897 17 D CB 0.648 41.426 40.800 -0.036 0.000 1.197 17 D HN 0.491 nan 8.370 nan 0.000 0.432 18 Q N 0.126 119.883 119.800 -0.071 0.000 2.327 18 Q HA 0.491 4.832 4.340 0.002 0.000 0.254 18 Q C -1.339 174.604 176.000 -0.095 0.000 0.952 18 Q CA -0.530 55.217 55.803 -0.093 0.000 0.884 18 Q CB 0.838 29.528 28.738 -0.079 0.000 1.224 18 Q HN 0.488 nan 8.270 nan 0.000 0.422 19 A N 2.415 125.157 122.820 -0.131 0.000 2.414 19 A HA 0.641 4.962 4.320 0.002 0.000 0.306 19 A C -1.332 176.156 177.584 -0.159 0.000 1.054 19 A CA -0.532 51.426 52.037 -0.133 0.000 0.724 19 A CB 2.279 21.187 19.000 -0.154 0.000 1.267 19 A HN 0.563 nan 8.150 nan 0.000 0.418 20 S N 1.189 116.811 115.700 -0.130 0.000 2.571 20 S HA 0.755 5.227 4.470 0.002 0.000 0.284 20 S C -1.183 173.352 174.600 -0.107 0.000 1.128 20 S CA -0.445 57.677 58.200 -0.129 0.000 0.970 20 S CB 0.458 63.610 63.200 -0.080 0.000 1.039 20 S HN 0.563 nan 8.310 nan 0.000 0.485 21 I N 3.311 123.800 120.570 -0.134 0.000 2.436 21 I HA 0.385 4.556 4.170 0.002 0.000 0.289 21 I C -0.257 175.922 176.117 0.104 0.000 1.010 21 I CA -0.554 60.729 61.300 -0.028 0.000 1.098 21 I CB 2.355 40.319 38.000 -0.060 0.000 1.266 21 I HN 0.465 nan 8.210 nan 0.000 0.434 22 S N 4.315 120.122 115.700 0.179 0.000 2.489 22 S HA 0.413 4.885 4.470 0.002 0.000 0.291 22 S C -0.766 174.036 174.600 0.338 0.000 1.151 22 S CA -0.569 57.776 58.200 0.240 0.000 1.082 22 S CB 1.617 64.898 63.200 0.136 0.000 1.019 22 S HN 0.723 nan 8.310 nan 0.000 0.492 23 c N 4.764 123.611 118.600 0.411 0.000 2.346 23 c HA 0.667 5.238 4.570 0.002 0.000 0.326 23 c C -0.239 174.027 174.090 0.293 0.000 1.224 23 c CA -0.687 55.835 56.329 0.322 0.000 1.408 23 c CB -0.084 42.559 42.510 0.223 0.000 2.089 23 c HN 1.025 nan 8.230 nan 0.000 0.456 24 R N 4.392 125.007 120.500 0.191 0.000 2.387 24 R HA 0.625 4.967 4.340 0.002 0.000 0.314 24 R C -0.033 176.351 176.300 0.140 0.000 0.958 24 R CA 0.035 56.222 56.100 0.146 0.000 0.846 24 R CB 1.431 31.779 30.300 0.080 0.000 1.147 24 R HN 0.902 nan 8.270 nan 0.000 0.447 25 S N 1.931 117.733 115.700 0.169 0.000 2.616 25 S HA 0.108 4.580 4.470 0.002 0.000 0.277 25 S C 1.030 175.671 174.600 0.069 0.000 1.234 25 S CA -0.391 57.884 58.200 0.126 0.000 1.028 25 S CB 1.820 65.128 63.200 0.180 0.000 0.988 25 S HN 0.728 nan 8.310 nan 0.000 0.522 26 S N 1.122 116.843 115.700 0.035 0.000 2.481 26 S HA 0.055 4.526 4.470 0.002 0.000 0.231 26 S C 0.389 174.983 174.600 -0.010 0.000 0.996 26 S CA 0.043 58.248 58.200 0.009 0.000 0.942 26 S CB -0.559 62.639 63.200 -0.003 0.000 0.768 26 S HN 0.827 nan 8.310 nan 0.000 0.520 27 Q N 0.439 120.231 119.800 -0.015 0.000 2.456 27 Q HA 0.514 4.855 4.340 0.002 0.000 0.284 27 Q C -1.108 174.915 176.000 0.038 0.000 1.061 27 Q CA -0.663 55.118 55.803 -0.037 0.000 0.799 27 Q CB 1.864 30.504 28.738 -0.162 0.000 1.445 27 Q HN 0.171 nan 8.270 nan 0.000 0.411 28 S N 0.762 116.500 115.700 0.063 0.000 2.558 28 S HA 0.057 4.529 4.470 0.002 0.000 0.288 28 S C 0.823 175.588 174.600 0.274 0.000 1.318 28 S CA -0.263 58.024 58.200 0.146 0.000 1.056 28 S CB 0.218 63.482 63.200 0.108 0.000 0.853 28 S HN 0.520 nan 8.310 nan 0.000 0.505 29 I N 5.160 125.910 120.570 0.300 0.000 3.684 29 I HA 0.114 4.285 4.170 0.002 0.000 0.304 29 I C 0.396 176.608 176.117 0.159 0.000 1.278 29 I CA 0.264 61.714 61.300 0.250 0.000 1.272 29 I CB -1.112 36.963 38.000 0.126 0.000 1.029 29 I HN 0.325 nan 8.210 nan 0.000 0.458 30 V N 3.177 123.194 119.914 0.172 0.000 2.529 30 V HA -0.039 4.083 4.120 0.002 0.000 0.292 30 V C 0.823 176.985 176.094 0.113 0.000 1.028 30 V CA 0.019 62.386 62.300 0.112 0.000 1.074 30 V CB 0.171 32.049 31.823 0.092 0.000 0.958 30 V HN 0.341 nan 8.190 nan 0.000 0.481 31 H N 3.806 122.874 119.070 -0.003 0.000 2.488 31 H HA 0.152 4.706 4.556 -0.003 0.000 0.347 31 H C 1.476 176.824 175.328 0.033 0.000 1.174 31 H CA 0.237 56.292 56.048 0.011 0.000 1.307 31 H CB 1.854 31.694 29.762 0.131 0.000 1.517 31 H HN 0.751 nan 8.280 nan 0.000 0.554 32 S N 2.269 117.759 115.700 -0.351 0.000 2.440 32 S HA -0.246 4.226 4.470 0.002 0.000 0.238 32 S C 1.224 175.875 174.600 0.085 0.000 1.010 32 S CA 1.396 59.519 58.200 -0.129 0.000 0.972 32 S CB -0.356 62.714 63.200 -0.218 0.000 0.774 32 S HN 0.796 nan 8.310 nan 0.000 0.501 33 N N 1.204 120.123 118.700 0.365 0.000 2.461 33 N HA 0.242 4.984 4.740 0.002 0.000 0.188 33 N C 1.284 176.883 175.510 0.148 0.000 1.134 33 N CA 0.812 54.018 53.050 0.261 0.000 0.878 33 N CB -0.496 38.163 38.487 0.287 0.000 0.972 33 N HN 0.635 nan 8.380 nan 0.000 0.456 34 G N -0.994 107.882 108.800 0.126 0.000 2.213 34 G HA2 -0.275 3.686 3.960 0.002 0.000 0.236 34 G HA3 -0.275 3.686 3.960 0.002 0.000 0.236 34 G C -0.184 174.711 174.900 -0.009 0.000 0.991 34 G CA -0.054 45.076 45.100 0.050 0.000 0.629 34 G HN 0.469 nan 8.290 nan 0.000 0.517 35 N N 0.679 119.337 118.700 -0.070 0.000 2.493 35 N HA 0.549 5.291 4.740 0.002 0.000 0.275 35 N C -0.441 174.844 175.510 -0.374 0.000 1.186 35 N CA 0.446 53.305 53.050 -0.319 0.000 0.978 35 N CB 1.084 39.161 38.487 -0.684 0.000 1.184 35 N HN 0.111 nan 8.380 nan 0.000 0.487 36 T N 2.074 116.391 114.554 -0.395 0.000 2.893 36 T HA 0.254 4.605 4.350 0.002 0.000 0.324 36 T C -0.323 174.162 174.700 -0.359 0.000 1.082 36 T CA -0.294 61.662 62.100 -0.240 0.000 0.983 36 T CB -0.291 68.562 68.868 -0.025 0.000 1.005 36 T HN 0.252 nan 8.240 nan 0.000 0.475 37 Y N 3.398 123.632 120.300 -0.111 0.000 2.667 37 Y HA 0.409 4.979 4.550 0.033 0.000 0.340 37 Y C 0.140 175.893 175.900 -0.245 0.000 1.303 37 Y CA -0.778 57.232 58.100 -0.151 0.000 1.769 37 Y CB -0.035 38.315 38.460 -0.183 0.000 1.804 37 Y HN 0.447 nan 8.280 nan 0.000 0.451 38 L N 2.537 123.643 121.223 -0.194 0.000 2.298 38 L HA 0.487 4.828 4.340 0.002 0.000 0.284 38 L C -0.753 175.991 176.870 -0.210 0.000 1.013 38 L CA -0.265 54.343 54.840 -0.387 0.000 0.824 38 L CB 1.041 42.604 42.059 -0.826 0.000 1.221 38 L HN 0.345 nan 8.230 nan 0.000 0.418 39 E N 3.333 123.438 120.200 -0.158 0.000 2.244 39 E HA 0.470 4.822 4.350 0.002 0.000 0.266 39 E C -1.833 174.659 176.600 -0.180 0.000 0.914 39 E CA -0.420 55.956 56.400 -0.040 0.000 0.794 39 E CB 1.628 31.434 29.700 0.177 0.000 1.210 39 E HN 0.452 nan 8.360 nan 0.000 0.414 40 W N 1.235 122.452 121.300 -0.139 0.000 2.702 40 W HA 0.451 5.107 4.660 -0.006 0.000 0.331 40 W C -1.075 175.260 176.519 -0.307 0.000 1.049 40 W CA -0.391 56.938 57.345 -0.026 0.000 1.230 40 W CB 1.059 30.561 29.460 0.070 0.000 1.408 40 W HN 0.441 nan 8.180 nan 0.000 0.492 41 Y N 2.837 123.402 120.300 0.442 0.000 2.499 41 Y HA 0.632 5.185 4.550 0.004 0.000 0.347 41 Y C -0.570 175.459 175.900 0.215 0.000 0.987 41 Y CA -1.385 56.871 58.100 0.259 0.000 1.044 41 Y CB 1.782 40.357 38.460 0.192 0.000 1.245 41 Y HN 0.168 nan 8.280 nan 0.000 0.461 42 L N 2.978 124.287 121.223 0.144 0.000 2.333 42 L HA 0.540 4.881 4.340 0.002 0.000 0.280 42 L C -1.012 175.838 176.870 -0.033 0.000 1.004 42 L CA -0.588 54.154 54.840 -0.164 0.000 0.820 42 L CB 1.798 43.632 42.059 -0.374 0.000 1.247 42 L HN 0.738 nan 8.230 nan 0.000 0.416 43 Q N 4.466 124.255 119.800 -0.020 0.000 2.333 43 Q HA 0.451 4.792 4.340 0.002 0.000 0.268 43 Q C -1.215 174.773 176.000 -0.020 0.000 1.007 43 Q CA -0.662 55.157 55.803 0.027 0.000 0.810 43 Q CB 1.250 30.068 28.738 0.133 0.000 1.264 43 Q HN 0.618 nan 8.270 nan 0.000 0.452 44 K N 3.878 124.268 120.400 -0.017 0.000 2.095 44 K HA 0.467 4.788 4.320 0.002 0.000 0.252 44 K C -2.491 174.112 176.600 0.006 0.000 0.977 44 K CA -2.044 54.239 56.287 -0.007 0.000 0.900 44 K CB 1.082 33.580 32.500 -0.002 0.000 1.060 44 K HN 0.473 nan 8.250 nan 0.000 0.449 45 P HA -0.064 nan 4.420 nan 0.000 0.261 45 P C 0.368 177.674 177.300 0.009 0.000 1.183 45 P CA 0.938 64.047 63.100 0.015 0.000 0.761 45 P CB 0.180 31.891 31.700 0.019 0.000 0.785 46 G N 1.445 110.248 108.800 0.005 0.000 2.160 46 G HA2 -0.208 3.754 3.960 0.002 0.000 0.251 46 G HA3 -0.208 3.754 3.960 0.002 0.000 0.251 46 G C -0.080 174.817 174.900 -0.005 0.000 1.008 46 G CA -0.261 44.839 45.100 -0.000 0.000 0.724 46 G HN 0.549 nan 8.290 nan 0.000 0.514 47 Q N -0.499 119.297 119.800 -0.008 0.000 2.451 47 Q HA 0.629 4.971 4.340 0.002 0.000 0.281 47 Q C -0.090 175.894 176.000 -0.027 0.000 1.099 47 Q CA -0.528 55.267 55.803 -0.012 0.000 0.806 47 Q CB 1.808 30.544 28.738 -0.004 0.000 1.419 47 Q HN 0.221 nan 8.270 nan 0.000 0.427 48 S N 1.231 116.911 115.700 -0.034 0.000 2.579 48 S HA 0.314 4.786 4.470 0.002 0.000 0.275 48 S C -2.203 172.367 174.600 -0.050 0.000 1.345 48 S CA -0.781 57.383 58.200 -0.060 0.000 1.031 48 S CB 0.202 63.368 63.200 -0.057 0.000 0.892 48 S HN 0.216 nan 8.310 nan 0.000 0.529 49 P HA 0.188 nan 4.420 nan 0.000 0.269 49 P C -1.211 176.118 177.300 0.047 0.000 1.209 49 P CA -0.077 63.004 63.100 -0.031 0.000 0.776 49 P CB 0.224 31.825 31.700 -0.164 0.000 0.876 50 K N 2.140 122.616 120.400 0.125 0.000 2.324 50 K HA 0.532 4.854 4.320 0.002 0.000 0.253 50 K C -0.958 175.749 176.600 0.178 0.000 0.932 50 K CA -1.181 55.184 56.287 0.130 0.000 0.799 50 K CB 1.214 33.754 32.500 0.065 0.000 1.154 50 K HN 0.156 nan 8.250 nan 0.000 0.425 51 L N 4.415 125.692 121.223 0.090 0.000 2.455 51 L HA 0.106 4.448 4.340 0.002 0.000 0.272 51 L C 0.001 176.820 176.870 -0.086 0.000 1.174 51 L CA 0.301 55.022 54.840 -0.199 0.000 0.869 51 L CB 0.231 42.041 42.059 -0.416 0.000 1.130 51 L HN 0.940 nan 8.230 nan 0.000 0.474 52 L N 5.109 126.254 121.223 -0.130 0.000 2.435 52 L HA 0.323 4.664 4.340 0.002 0.000 0.195 52 L C -0.052 176.864 176.870 0.076 0.000 1.072 52 L CA 0.007 54.824 54.840 -0.038 0.000 0.833 52 L CB 0.115 42.108 42.059 -0.110 0.000 1.081 52 L HN 0.433 nan 8.230 nan 0.000 0.485 53 I N -0.390 120.228 120.570 0.080 0.000 2.686 53 I HA 0.299 4.470 4.170 0.002 0.000 0.295 53 I C -1.160 175.041 176.117 0.139 0.000 1.114 53 I CA -0.652 60.723 61.300 0.124 0.000 1.038 53 I CB 1.919 40.049 38.000 0.215 0.000 1.238 53 I HN 0.028 nan 8.210 nan 0.000 0.420 54 Y N 1.963 122.302 120.300 0.065 0.000 2.576 54 Y HA 0.578 5.128 4.550 0.001 0.000 0.346 54 Y C 0.235 176.162 175.900 0.046 0.000 1.018 54 Y CA -1.648 56.475 58.100 0.038 0.000 1.050 54 Y CB 1.057 39.538 38.460 0.036 0.000 1.280 54 Y HN 0.553 nan 8.280 nan 0.000 0.474 55 K N 2.137 122.622 120.400 0.142 0.000 3.311 55 K HA -0.236 4.086 4.320 0.002 0.000 0.270 55 K C 0.171 176.737 176.600 -0.057 0.000 0.927 55 K CA 0.932 57.211 56.287 -0.014 0.000 0.706 55 K CB -1.346 31.156 32.500 0.004 0.000 1.418 55 K HN 0.870 nan 8.250 nan 0.000 0.459 56 V N -3.369 116.530 119.914 -0.024 0.000 0.473 56 V HA -0.447 3.674 4.120 0.002 0.000 0.092 56 V C 1.018 177.185 176.094 0.121 0.000 2.433 56 V CA 2.528 64.871 62.300 0.071 0.000 3.661 56 V CB -1.349 30.556 31.823 0.138 0.000 0.941 56 V HN 0.851 nan 8.190 nan 0.000 0.987 57 S N -1.746 113.957 115.700 0.006 0.000 2.911 57 S HA 0.280 4.751 4.470 0.002 0.000 0.261 57 S C -0.058 174.475 174.600 -0.111 0.000 1.021 57 S CA -0.047 58.148 58.200 -0.009 0.000 1.222 57 S CB 0.126 63.335 63.200 0.016 0.000 1.171 57 S HN 0.653 nan 8.310 nan 0.000 0.669 58 N N 2.726 121.250 118.700 -0.293 0.000 2.414 58 N HA 0.250 4.991 4.740 0.002 0.000 0.256 58 N C -0.617 174.643 175.510 -0.416 0.000 1.029 58 N CA -0.238 52.522 53.050 -0.484 0.000 0.948 58 N CB 1.455 39.326 38.487 -1.028 0.000 1.102 58 N HN 0.364 nan 8.380 nan 0.000 0.496 59 R N 2.204 122.625 120.500 -0.131 0.000 2.389 59 R HA 0.119 4.461 4.340 0.002 0.000 0.295 59 R C -0.305 176.105 176.300 0.184 0.000 1.075 59 R CA -0.406 55.714 56.100 0.033 0.000 1.005 59 R CB 0.374 30.706 30.300 0.053 0.000 0.987 59 R HN 0.331 nan 8.270 nan 0.000 0.452 60 F N 3.116 123.148 119.950 0.136 0.000 2.471 60 F HA 0.074 4.600 4.527 -0.002 0.000 0.353 60 F C 0.431 176.303 175.800 0.120 0.000 1.113 60 F CA 0.160 58.293 58.000 0.221 0.000 1.262 60 F CB 1.013 40.115 39.000 0.171 0.000 1.146 60 F HN 0.496 nan 8.300 nan 0.000 0.578 61 S N 3.795 119.113 115.700 -0.637 0.000 2.593 61 S HA 0.331 4.803 4.470 0.002 0.000 0.300 61 S C 1.094 175.388 174.600 -0.510 0.000 1.267 61 S CA 0.974 58.850 58.200 -0.539 0.000 1.065 61 S CB -0.536 62.331 63.200 -0.556 0.000 0.807 61 S HN 1.723 nan 8.310 nan 0.000 0.499 62 G N 2.921 111.593 108.800 -0.214 0.000 2.241 62 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 62 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 62 G C 0.131 175.017 174.900 -0.024 0.000 0.998 62 G CA 0.025 45.059 45.100 -0.111 0.000 0.621 62 G HN 1.081 nan 8.290 nan 0.000 0.519 63 V N 3.206 123.117 119.914 -0.004 0.000 2.508 63 V HA 0.403 4.525 4.120 0.002 0.000 0.281 63 V C -1.258 174.908 176.094 0.119 0.000 1.041 63 V CA -1.117 61.216 62.300 0.054 0.000 1.016 63 V CB 1.123 32.978 31.823 0.053 0.000 0.984 63 V HN 0.174 nan 8.190 nan 0.000 0.478 64 P HA 0.059 nan 4.420 nan 0.000 0.267 64 P C 0.188 177.628 177.300 0.233 0.000 1.200 64 P CA -0.113 63.117 63.100 0.217 0.000 0.772 64 P CB 0.388 32.250 31.700 0.270 0.000 0.855 65 D N 1.569 122.038 120.400 0.115 0.000 2.378 65 D HA -0.154 4.488 4.640 0.002 0.000 0.227 65 D C 1.309 177.626 176.300 0.030 0.000 1.012 65 D CA 0.467 54.511 54.000 0.073 0.000 0.905 65 D CB -0.430 40.390 40.800 0.033 0.000 0.895 65 D HN 0.406 nan 8.370 nan 0.000 0.532 66 R N -0.224 120.266 120.500 -0.017 0.000 2.280 66 R HA 0.043 4.384 4.340 0.002 0.000 0.207 66 R C -0.306 175.817 176.300 -0.296 0.000 1.043 66 R CA 0.167 56.160 56.100 -0.178 0.000 1.006 66 R CB -0.475 29.664 30.300 -0.269 0.000 0.885 66 R HN 0.094 nan 8.270 nan 0.000 0.467 67 F N 1.935 121.868 119.950 -0.028 0.000 2.404 67 F HA 0.327 4.854 4.527 -0.000 0.000 0.345 67 F C 0.476 176.237 175.800 -0.064 0.000 1.110 67 F CA -0.332 57.637 58.000 -0.052 0.000 1.130 67 F CB 1.708 40.702 39.000 -0.011 0.000 1.129 67 F HN 0.077 nan 8.300 nan 0.000 0.500 68 S N 1.272 117.008 115.700 0.060 0.000 2.579 68 S HA 0.920 5.391 4.470 0.002 0.000 0.272 68 S C -0.772 173.794 174.600 -0.056 0.000 1.141 68 S CA -0.842 57.362 58.200 0.007 0.000 0.843 68 S CB 1.749 64.938 63.200 -0.017 0.000 1.122 68 S HN 0.938 nan 8.310 nan 0.000 0.468 69 G N 0.288 109.076 108.800 -0.019 0.000 2.524 69 G HA2 0.745 4.707 3.960 0.002 0.000 0.310 69 G HA3 0.745 4.707 3.960 0.002 0.000 0.310 69 G C -0.714 174.238 174.900 0.087 0.000 1.279 69 G CA -0.412 44.697 45.100 0.015 0.000 0.974 69 G HN 1.597 nan 8.290 nan 0.000 0.484 70 S N -0.480 115.313 115.700 0.155 0.000 2.671 70 S HA 0.974 5.445 4.470 0.002 0.000 0.277 70 S C 0.014 174.764 174.600 0.249 0.000 1.165 70 S CA 0.068 58.361 58.200 0.154 0.000 0.822 70 S CB 1.739 64.982 63.200 0.071 0.000 1.150 70 S HN 2.623 nan 8.310 nan 0.000 0.479 71 G N -0.003 108.892 108.800 0.158 0.000 2.353 71 G HA2 0.469 4.430 3.960 0.002 0.000 0.615 71 G HA3 0.469 4.430 3.960 0.002 0.000 0.615 71 G C -0.635 174.274 174.900 0.016 0.000 1.280 71 G CA 0.146 45.267 45.100 0.034 0.000 1.000 71 G HN 2.418 nan 8.290 nan 0.000 0.516 72 S N -1.737 113.793 115.700 -0.283 0.000 2.578 72 S HA 0.896 5.368 4.470 0.002 0.000 0.272 72 S C 1.034 175.442 174.600 -0.319 0.000 1.145 72 S CA 0.730 58.859 58.200 -0.119 0.000 0.835 72 S CB 1.243 64.430 63.200 -0.022 0.000 1.104 72 S HN 3.092 nan 8.310 nan 0.000 0.458 73 G N 1.743 110.518 108.800 -0.042 0.000 2.889 73 G HA2 -0.346 3.615 3.960 0.002 0.000 0.308 73 G HA3 -0.346 3.615 3.960 0.002 0.000 0.308 73 G C 0.863 175.754 174.900 -0.014 0.000 1.248 73 G CA 1.525 46.614 45.100 -0.019 0.000 0.982 73 G HN 2.311 nan 8.290 nan 0.000 0.571 74 T N -2.347 112.092 114.554 -0.192 0.000 3.040 74 T HA 0.462 4.814 4.350 0.002 0.000 0.266 74 T C -0.045 174.473 174.700 -0.303 0.000 1.005 74 T CA 0.944 62.987 62.100 -0.094 0.000 0.906 74 T CB 0.712 69.564 68.868 -0.026 0.000 1.082 74 T HN 0.471 nan 8.240 nan 0.000 0.531 75 D N 0.930 120.880 120.400 -0.749 0.000 2.549 75 D HA 0.516 5.157 4.640 0.002 0.000 0.251 75 D C -1.431 174.395 176.300 -0.789 0.000 1.153 75 D CA -0.264 53.419 54.000 -0.528 0.000 0.861 75 D CB 1.637 42.292 40.800 -0.241 0.000 1.207 75 D HN 0.187 nan 8.370 nan 0.000 0.543 76 F N 0.171 120.202 119.950 0.136 0.000 2.603 76 F HA 0.503 5.023 4.527 -0.012 0.000 0.317 76 F C 0.451 176.429 175.800 0.297 0.000 1.066 76 F CA -0.547 57.585 58.000 0.221 0.000 0.941 76 F CB 2.362 41.516 39.000 0.256 0.000 1.291 76 F HN -0.095 nan 8.300 nan 0.000 0.472 77 T N 2.592 117.427 114.554 0.468 0.000 2.952 77 T HA 0.516 4.868 4.350 0.002 0.000 0.305 77 T C -1.686 173.000 174.700 -0.023 0.000 1.064 77 T CA -0.465 61.773 62.100 0.230 0.000 1.008 77 T CB 1.900 70.818 68.868 0.083 0.000 1.078 77 T HN 0.459 nan 8.240 nan 0.000 0.459 78 L N 3.026 123.953 121.223 -0.493 0.000 2.295 78 L HA 0.711 5.053 4.340 0.002 0.000 0.285 78 L C -0.311 176.297 176.870 -0.437 0.000 1.035 78 L CA -0.261 54.075 54.840 -0.840 0.000 0.806 78 L CB 0.956 42.002 42.059 -1.688 0.000 1.214 78 L HN 0.564 nan 8.230 nan 0.000 0.426 79 K N 5.444 125.668 120.400 -0.295 0.000 2.324 79 K HA 0.622 4.944 4.320 0.002 0.000 0.253 79 K C -1.515 174.938 176.600 -0.245 0.000 0.932 79 K CA -0.586 55.567 56.287 -0.223 0.000 0.799 79 K CB 1.290 33.702 32.500 -0.147 0.000 1.154 79 K HN 0.677 nan 8.250 nan 0.000 0.425 80 I N 3.904 124.298 120.570 -0.294 0.000 2.382 80 I HA 0.077 4.249 4.170 0.002 0.000 0.286 80 I C 1.231 177.177 176.117 -0.285 0.000 1.002 80 I CA -0.505 60.548 61.300 -0.412 0.000 1.135 80 I CB 1.959 39.662 38.000 -0.495 0.000 1.288 80 I HN 0.811 nan 8.210 nan 0.000 0.448 81 S N 5.472 121.017 115.700 -0.258 0.000 2.383 81 S HA -0.061 4.410 4.470 0.002 0.000 0.227 81 S C 0.983 175.495 174.600 -0.147 0.000 1.026 81 S CA 0.619 58.719 58.200 -0.167 0.000 0.981 81 S CB 0.079 63.199 63.200 -0.132 0.000 0.818 81 S HN 0.737 nan 8.310 nan 0.000 0.472 82 R N 0.368 120.764 120.500 -0.174 0.000 2.510 82 R HA 0.464 4.806 4.340 0.002 0.000 0.287 82 R C -2.060 174.149 176.300 -0.152 0.000 1.084 82 R CA -0.482 55.541 56.100 -0.130 0.000 0.934 82 R CB 1.922 32.165 30.300 -0.095 0.000 1.201 82 R HN 0.145 nan 8.270 nan 0.000 0.431 83 V N 4.773 124.616 119.914 -0.118 0.000 2.508 83 V HA 0.174 4.296 4.120 0.002 0.000 0.281 83 V C 0.275 176.340 176.094 -0.049 0.000 1.041 83 V CA -0.020 62.222 62.300 -0.098 0.000 1.016 83 V CB 1.239 33.025 31.823 -0.062 0.000 0.984 83 V HN 0.674 nan 8.190 nan 0.000 0.478 84 E N 2.929 123.114 120.200 -0.026 0.000 2.227 84 E HA 0.497 4.848 4.350 0.002 0.000 0.268 84 E C 1.014 177.640 176.600 0.042 0.000 0.990 84 E CA -0.211 56.195 56.400 0.010 0.000 0.856 84 E CB 1.825 31.539 29.700 0.024 0.000 1.159 84 E HN 0.590 nan 8.360 nan 0.000 0.401 85 A N 1.743 124.585 122.820 0.037 0.000 1.972 85 A HA -0.232 4.089 4.320 0.002 0.000 0.219 85 A C 1.674 179.299 177.584 0.067 0.000 1.169 85 A CA 1.976 54.040 52.037 0.045 0.000 0.635 85 A CB -0.628 18.389 19.000 0.028 0.000 0.810 85 A HN 0.708 nan 8.150 nan 0.000 0.446 86 E N -0.398 119.848 120.200 0.076 0.000 2.409 86 E HA -0.156 4.195 4.350 0.002 0.000 0.198 86 E C 0.288 176.974 176.600 0.143 0.000 1.024 86 E CA 1.031 57.487 56.400 0.093 0.000 0.861 86 E CB -0.245 29.509 29.700 0.089 0.000 0.788 86 E HN 0.475 nan 8.360 nan 0.000 0.521 87 D N 0.972 121.482 120.400 0.184 0.000 2.348 87 D HA 0.076 4.717 4.640 0.002 0.000 0.211 87 D C 0.523 177.006 176.300 0.305 0.000 0.998 87 D CA 0.221 54.409 54.000 0.314 0.000 0.873 87 D CB 0.109 41.099 40.800 0.316 0.000 0.925 87 D HN 0.235 nan 8.370 nan 0.000 0.524 88 L N 0.549 121.886 121.223 0.190 0.000 2.453 88 L HA 0.395 4.737 4.340 0.002 0.000 0.272 88 L C 1.246 178.192 176.870 0.127 0.000 1.182 88 L CA 0.249 55.191 54.840 0.171 0.000 0.858 88 L CB 0.637 42.762 42.059 0.109 0.000 1.120 88 L HN 0.066 nan 8.230 nan 0.000 0.474 89 G N 3.309 112.187 108.800 0.130 0.000 2.345 89 G HA2 0.153 4.114 3.960 0.002 0.000 0.285 89 G HA3 0.153 4.114 3.960 0.002 0.000 0.285 89 G C -1.951 172.956 174.900 0.012 0.000 1.297 89 G CA -0.802 44.312 45.100 0.024 0.000 0.875 89 G HN 0.536 nan 8.290 nan 0.000 0.506 90 I N 0.346 120.854 120.570 -0.103 0.000 2.378 90 I HA 0.687 4.859 4.170 0.002 0.000 0.291 90 I C -1.120 174.828 176.117 -0.281 0.000 0.992 90 I CA -1.104 60.117 61.300 -0.131 0.000 1.154 90 I CB 0.940 38.851 38.000 -0.149 0.000 1.315 90 I HN 0.478 nan 8.210 nan 0.000 0.448 91 Y N 6.744 126.997 120.300 -0.079 0.000 2.330 91 Y HA 0.458 5.009 4.550 0.001 0.000 0.336 91 Y C -1.012 174.914 175.900 0.044 0.000 1.036 91 Y CA -0.173 57.995 58.100 0.113 0.000 1.125 91 Y CB 1.216 39.804 38.460 0.213 0.000 1.194 91 Y HN 0.381 nan 8.280 nan 0.000 0.469 92 Y N 1.944 122.545 120.300 0.501 0.000 2.376 92 Y HA 0.469 5.020 4.550 0.001 0.000 0.340 92 Y C 0.195 176.316 175.900 0.368 0.000 0.965 92 Y CA -1.410 56.944 58.100 0.423 0.000 1.078 92 Y CB 1.158 39.848 38.460 0.383 0.000 1.193 92 Y HN 0.743 nan 8.280 nan 0.000 0.452 93 c N 1.633 120.299 118.600 0.110 0.000 2.422 93 c HA 0.801 5.373 4.570 0.002 0.000 0.364 93 c C -0.622 173.487 174.090 0.032 0.000 1.251 93 c CA -1.002 55.037 56.329 -0.483 0.000 2.441 93 c CB 0.377 42.200 42.510 -1.145 0.000 2.393 93 c HN 0.784 nan 8.230 nan 0.000 0.606 94 F N 2.198 121.952 119.950 -0.326 0.000 2.604 94 F HA 0.540 5.069 4.527 0.003 0.000 0.316 94 F C -1.049 174.546 175.800 -0.340 0.000 1.136 94 F CA -0.451 57.330 58.000 -0.365 0.000 0.989 94 F CB 1.544 40.321 39.000 -0.372 0.000 1.258 94 F HN 0.878 nan 8.300 nan 0.000 0.451 95 Q N 2.498 121.736 119.800 -0.936 0.000 2.316 95 Q HA 0.578 4.919 4.340 0.002 0.000 0.264 95 Q C -0.816 174.529 176.000 -1.092 0.000 0.987 95 Q CA -0.251 55.090 55.803 -0.769 0.000 0.852 95 Q CB 1.801 30.315 28.738 -0.374 0.000 1.287 95 Q HN 0.531 nan 8.270 nan 0.000 0.448 96 S N 0.756 116.036 115.700 -0.701 0.000 2.754 96 S HA 0.222 4.694 4.470 0.002 0.000 0.247 96 S C 0.405 174.816 174.600 -0.315 0.000 1.031 96 S CA -0.202 57.678 58.200 -0.534 0.000 1.014 96 S CB 0.151 63.140 63.200 -0.352 0.000 0.918 96 S HN 0.468 nan 8.310 nan 0.000 0.519 97 S N 1.714 117.265 115.700 -0.247 0.000 2.395 97 S HA 0.127 4.599 4.470 0.002 0.000 0.225 97 S C 0.338 174.708 174.600 -0.384 0.000 1.027 97 S CA 0.450 58.505 58.200 -0.242 0.000 0.965 97 S CB -0.140 62.835 63.200 -0.374 0.000 0.812 97 S HN 0.699 nan 8.310 nan 0.000 0.482 98 H N -0.126 118.918 119.070 -0.043 0.000 2.572 98 H HA 0.451 5.009 4.556 0.004 0.000 0.359 98 H C -0.862 174.425 175.328 -0.068 0.000 1.134 98 H CA -0.616 55.408 56.048 -0.040 0.000 1.187 98 H CB 1.322 31.058 29.762 -0.042 0.000 1.597 98 H HN -0.079 nan 8.280 nan 0.000 0.524 99 V N 5.123 125.082 119.914 0.076 0.000 2.432 99 V HA 0.158 4.280 4.120 0.002 0.000 0.275 99 V C -1.614 174.499 176.094 0.031 0.000 1.043 99 V CA -1.259 61.057 62.300 0.028 0.000 0.925 99 V CB 1.028 32.861 31.823 0.017 0.000 0.985 99 V HN 0.637 nan 8.190 nan 0.000 0.466 100 P HA 0.322 nan 4.420 nan 0.000 0.278 100 P C -0.553 176.738 177.300 -0.016 0.000 1.238 100 P CA -0.493 62.615 63.100 0.013 0.000 0.794 100 P CB 0.834 32.550 31.700 0.027 0.000 0.955 101 L N 1.968 123.170 121.223 -0.035 0.000 2.485 101 L HA 0.259 4.601 4.340 0.002 0.000 0.275 101 L C 0.979 177.799 176.870 -0.084 0.000 1.207 101 L CA 0.346 55.090 54.840 -0.161 0.000 0.855 101 L CB -0.242 41.777 42.059 -0.068 0.000 1.114 101 L HN 0.548 nan 8.230 nan 0.000 0.485 102 T N -0.912 113.479 114.554 -0.271 0.000 2.916 102 T HA 0.613 4.964 4.350 0.002 0.000 0.298 102 T C -0.669 173.990 174.700 -0.069 0.000 1.031 102 T CA -0.718 61.351 62.100 -0.052 0.000 0.993 102 T CB 1.266 70.129 68.868 -0.009 0.000 1.045 102 T HN 0.150 nan 8.240 nan 0.000 0.454 103 F N 1.092 121.185 119.950 0.238 0.000 2.399 103 F HA 0.678 5.208 4.527 0.006 0.000 0.328 103 F C 1.473 177.376 175.800 0.172 0.000 1.084 103 F CA -0.296 57.857 58.000 0.254 0.000 1.053 103 F CB 1.116 40.199 39.000 0.139 0.000 1.209 103 F HN 0.992 nan 8.300 nan 0.000 0.502 104 G N 0.179 109.206 108.800 0.379 0.000 2.684 104 G HA2 0.366 4.327 3.960 0.002 0.000 0.255 104 G HA3 0.366 4.327 3.960 0.002 0.000 0.255 104 G C 0.656 175.775 174.900 0.365 0.000 1.219 104 G CA -0.102 45.169 45.100 0.285 0.000 0.901 104 G HN 0.883 nan 8.290 nan 0.000 0.548 105 A N -1.098 121.865 122.820 0.238 0.000 2.167 105 A HA 0.514 4.836 4.320 0.002 0.000 0.214 105 A C 1.455 179.140 177.584 0.169 0.000 1.151 105 A CA 1.429 53.591 52.037 0.208 0.000 0.735 105 A CB -0.796 18.276 19.000 0.119 0.000 0.802 105 A HN 2.559 nan 8.150 nan 0.000 0.467 106 G N -1.938 106.880 108.800 0.030 0.000 3.055 106 G HA2 0.083 4.044 3.960 0.002 0.000 0.686 106 G HA3 0.083 4.044 3.960 0.002 0.000 0.686 106 G C -0.500 174.327 174.900 -0.122 0.000 1.087 106 G CA -0.331 44.525 45.100 -0.407 0.000 0.779 106 G HN 0.523 nan 8.290 nan 0.000 0.599 107 T N 3.236 117.759 114.554 -0.052 0.000 2.770 107 T HA 0.487 4.839 4.350 0.002 0.000 0.283 107 T C 0.430 175.183 174.700 0.089 0.000 0.988 107 T CA -0.549 61.588 62.100 0.062 0.000 0.957 107 T CB 1.098 70.052 68.868 0.144 0.000 0.930 107 T HN 0.569 nan 8.240 nan 0.000 0.443 108 K N 2.829 123.266 120.400 0.062 0.000 2.310 108 K HA 0.310 4.632 4.320 0.002 0.000 0.290 108 K C -0.473 176.208 176.600 0.135 0.000 1.077 108 K CA -0.746 55.596 56.287 0.092 0.000 0.922 108 K CB 0.702 33.238 32.500 0.061 0.000 1.057 108 K HN 0.288 nan 8.250 nan 0.000 0.479 109 L N 4.054 125.402 121.223 0.209 0.000 2.278 109 L HA 0.158 4.499 4.340 0.002 0.000 0.287 109 L C -0.461 176.505 176.870 0.159 0.000 1.072 109 L CA 0.688 55.638 54.840 0.183 0.000 0.819 109 L CB 0.222 42.443 42.059 0.270 0.000 1.176 109 L HN 0.606 nan 8.230 nan 0.000 0.435 110 E N 3.924 124.208 120.200 0.139 0.000 2.410 110 E HA 0.474 4.825 4.350 0.002 0.000 0.269 110 E C -1.295 175.392 176.600 0.144 0.000 0.937 110 E CA -1.071 55.423 56.400 0.157 0.000 0.793 110 E CB 1.917 31.748 29.700 0.219 0.000 1.314 110 E HN 0.428 nan 8.360 nan 0.000 0.447 111 L N 1.583 122.891 121.223 0.142 0.000 2.312 111 L HA 0.334 4.675 4.340 0.002 0.000 0.281 111 L C 0.108 177.063 176.870 0.143 0.000 1.070 111 L CA -0.455 54.444 54.840 0.097 0.000 0.805 111 L CB 0.688 42.767 42.059 0.033 0.000 1.174 111 L HN 0.252 nan 8.230 nan 0.000 0.434 112 K N 1.462 121.907 120.400 0.074 0.000 2.326 112 K HA 0.456 4.777 4.320 0.002 0.000 0.275 112 K C 0.144 176.594 176.600 -0.251 0.000 1.018 112 K CA -0.130 56.163 56.287 0.010 0.000 0.962 112 K CB 1.184 33.695 32.500 0.018 0.000 0.953 112 K HN 0.784 nan 8.250 nan 0.000 0.475 113 G N 0.305 108.651 108.800 -0.757 0.000 2.949 113 G HA2 0.605 4.566 3.960 0.002 0.000 0.285 113 G HA3 0.605 4.566 3.960 0.002 0.000 0.285 113 G C -1.453 173.067 174.900 -0.633 0.000 1.395 113 G CA -0.866 43.818 45.100 -0.693 0.000 0.901 113 G HN 0.656 nan 8.290 nan 0.000 0.519 114 A N -0.029 122.597 122.820 -0.323 0.000 2.425 114 A HA 0.523 4.844 4.320 0.002 0.000 0.249 114 A C -0.124 177.475 177.584 0.024 0.000 1.084 114 A CA -0.297 51.674 52.037 -0.109 0.000 0.781 114 A CB 0.055 19.030 19.000 -0.041 0.000 1.019 114 A HN 0.486 nan 8.150 nan 0.000 0.490 115 D N 0.555 121.063 120.400 0.180 0.000 2.472 115 D HA 0.437 5.078 4.640 0.002 0.000 0.237 115 D C 0.121 176.585 176.300 0.273 0.000 1.141 115 D CA 1.551 55.756 54.000 0.341 0.000 0.875 115 D CB 0.894 41.848 40.800 0.256 0.000 1.192 115 D HN 0.779 nan 8.370 nan 0.000 0.450 116 A N 1.009 124.044 122.820 0.358 0.000 2.488 116 A HA 0.674 4.996 4.320 0.002 0.000 0.295 116 A C -0.629 177.095 177.584 0.233 0.000 1.045 116 A CA -0.670 51.515 52.037 0.247 0.000 0.703 116 A CB 1.430 20.555 19.000 0.207 0.000 1.271 116 A HN 0.540 nan 8.150 nan 0.000 0.400 117 A N 3.557 126.468 122.820 0.152 0.000 2.388 117 A HA 0.743 5.065 4.320 0.002 0.000 0.257 117 A C -2.270 175.335 177.584 0.034 0.000 1.095 117 A CA -1.332 50.749 52.037 0.073 0.000 0.791 117 A CB -0.332 18.718 19.000 0.083 0.000 1.029 117 A HN 0.585 nan 8.150 nan 0.000 0.489 118 P HA 0.181 nan 4.420 nan 0.000 0.271 118 P C -0.421 176.907 177.300 0.047 0.000 1.218 118 P CA 0.104 63.230 63.100 0.044 0.000 0.780 118 P CB 0.539 32.152 31.700 -0.145 0.000 0.901 119 T N 1.921 116.532 114.554 0.095 0.000 2.744 119 T HA 0.316 4.668 4.350 0.002 0.000 0.291 119 T C 0.030 174.780 174.700 0.083 0.000 0.957 119 T CA -0.281 61.862 62.100 0.073 0.000 1.002 119 T CB 0.319 69.236 68.868 0.082 0.000 0.919 119 T HN 0.075 nan 8.240 nan 0.000 0.468 120 V N 3.713 123.650 119.914 0.038 0.000 2.398 120 V HA 0.579 4.700 4.120 0.002 0.000 0.286 120 V C -0.034 176.060 176.094 0.001 0.000 1.026 120 V CA -0.653 61.658 62.300 0.018 0.000 0.868 120 V CB 1.769 33.563 31.823 -0.049 0.000 0.982 120 V HN 0.930 nan 8.190 nan 0.000 0.443 121 S N 5.201 120.912 115.700 0.018 0.000 2.557 121 S HA 0.667 5.138 4.470 0.002 0.000 0.291 121 S C -0.641 173.782 174.600 -0.295 0.000 1.116 121 S CA -0.395 57.728 58.200 -0.128 0.000 0.992 121 S CB 1.871 65.088 63.200 0.029 0.000 1.028 121 S HN 0.673 nan 8.310 nan 0.000 0.484 122 I N 2.924 123.220 120.570 -0.457 0.000 2.493 122 I HA 0.659 4.830 4.170 0.002 0.000 0.298 122 I C -1.823 173.906 176.117 -0.647 0.000 0.998 122 I CA -1.086 60.021 61.300 -0.322 0.000 1.137 122 I CB 0.960 38.954 38.000 -0.010 0.000 1.310 122 I HN 0.560 nan 8.210 nan 0.000 0.445 123 F N 7.058 126.988 119.950 -0.033 0.000 2.547 123 F HA 0.535 5.063 4.527 0.002 0.000 0.316 123 F C -2.241 173.356 175.800 -0.337 0.000 1.121 123 F CA -2.066 55.821 58.000 -0.187 0.000 0.911 123 F CB 1.452 40.346 39.000 -0.175 0.000 1.179 123 F HN 0.259 nan 8.300 nan 0.000 0.443 124 P HA 0.258 nan 4.420 nan 0.000 0.274 124 P C -2.684 174.414 177.300 -0.336 0.000 1.256 124 P CA -1.688 60.946 63.100 -0.778 0.000 0.795 124 P CB -0.084 31.009 31.700 -1.011 0.000 1.038 125 P HA 0.011 nan 4.420 nan 0.000 0.266 125 P C 0.175 177.344 177.300 -0.217 0.000 1.195 125 P CA 0.359 63.260 63.100 -0.331 0.000 0.768 125 P CB -0.022 31.346 31.700 -0.553 0.000 0.838 126 S N 0.989 116.593 115.700 -0.160 0.000 2.593 126 S HA 0.085 4.557 4.470 0.002 0.000 0.269 126 S C 1.441 175.988 174.600 -0.088 0.000 1.334 126 S CA 0.123 58.259 58.200 -0.107 0.000 1.015 126 S CB 0.322 63.467 63.200 -0.091 0.000 0.912 126 S HN 0.481 nan 8.310 nan 0.000 0.541 127 S N 1.284 116.952 115.700 -0.055 0.000 2.382 127 S HA -0.190 4.281 4.470 0.002 0.000 0.228 127 S C 1.378 175.956 174.600 -0.037 0.000 1.027 127 S CA 1.271 59.451 58.200 -0.034 0.000 0.991 127 S CB -0.828 62.362 63.200 -0.017 0.000 0.823 127 S HN 0.823 nan 8.310 nan 0.000 0.469 128 E N 1.598 121.772 120.200 -0.042 0.000 2.077 128 E HA -0.175 4.176 4.350 0.002 0.000 0.193 128 E C 2.263 178.834 176.600 -0.048 0.000 0.989 128 E CA 1.399 57.775 56.400 -0.039 0.000 0.800 128 E CB -0.340 29.337 29.700 -0.039 0.000 0.746 128 E HN 0.746 nan 8.360 nan 0.000 0.452 129 Q N 0.328 120.086 119.800 -0.069 0.000 2.119 129 Q HA -0.133 4.209 4.340 0.002 0.000 0.201 129 Q C 2.069 178.023 176.000 -0.077 0.000 0.972 129 Q CA 0.945 56.700 55.803 -0.080 0.000 0.847 129 Q CB -0.002 28.669 28.738 -0.112 0.000 0.903 129 Q HN 0.312 nan 8.270 nan 0.000 0.433 130 L N -0.115 121.061 121.223 -0.078 0.000 2.093 130 L HA -0.154 4.187 4.340 0.002 0.000 0.208 130 L C 2.406 179.264 176.870 -0.019 0.000 1.085 130 L CA 1.436 56.246 54.840 -0.051 0.000 0.755 130 L CB -0.484 41.557 42.059 -0.029 0.000 0.904 130 L HN 0.251 nan 8.230 nan 0.000 0.435 131 T N -1.649 112.894 114.554 -0.019 0.000 2.777 131 T HA -0.187 4.164 4.350 0.002 0.000 0.266 131 T C 2.115 176.807 174.700 -0.013 0.000 1.040 131 T CA 1.662 63.756 62.100 -0.010 0.000 1.141 131 T CB -0.127 68.734 68.868 -0.011 0.000 0.868 131 T HN 0.197 nan 8.240 nan 0.000 0.444 132 S N -0.536 115.151 115.700 -0.023 0.000 2.447 132 S HA 0.152 4.624 4.470 0.002 0.000 0.233 132 S C 1.697 176.285 174.600 -0.021 0.000 1.006 132 S CA 1.230 59.416 58.200 -0.023 0.000 0.957 132 S CB -0.403 62.779 63.200 -0.030 0.000 0.773 132 S HN 0.811 nan 8.310 nan 0.000 0.507 133 G N -0.798 107.989 108.800 -0.022 0.000 2.175 133 G HA2 -0.032 3.929 3.960 0.002 0.000 0.182 133 G HA3 -0.032 3.929 3.960 0.002 0.000 0.182 133 G C 0.177 175.064 174.900 -0.022 0.000 1.003 133 G CA -0.151 44.941 45.100 -0.014 0.000 0.666 133 G HN 0.894 nan 8.290 nan 0.000 0.506 134 G N -1.016 107.756 108.800 -0.047 0.000 2.788 134 G HA2 0.924 4.885 3.960 0.002 0.000 0.293 134 G HA3 0.924 4.885 3.960 0.002 0.000 0.293 134 G C -0.511 174.316 174.900 -0.122 0.000 1.305 134 G CA -0.193 44.868 45.100 -0.065 0.000 1.005 134 G HN 1.669 nan 8.290 nan 0.000 0.496 135 A N 0.192 122.919 122.820 -0.156 0.000 2.599 135 A HA 0.683 5.005 4.320 0.002 0.000 0.281 135 A C -0.430 176.990 177.584 -0.274 0.000 1.137 135 A CA -0.401 51.453 52.037 -0.306 0.000 0.767 135 A CB 0.969 19.712 19.000 -0.428 0.000 1.266 135 A HN 0.739 nan 8.150 nan 0.000 0.420 136 S N 0.876 116.421 115.700 -0.258 0.000 2.451 136 S HA 0.621 5.092 4.470 0.002 0.000 0.301 136 S C -0.141 174.332 174.600 -0.210 0.000 1.116 136 S CA -0.530 57.545 58.200 -0.209 0.000 1.093 136 S CB 1.562 64.671 63.200 -0.153 0.000 1.017 136 S HN 0.659 nan 8.310 nan 0.000 0.482 137 V N 3.709 123.512 119.914 -0.185 0.000 2.370 137 V HA 0.488 4.610 4.120 0.002 0.000 0.283 137 V C -0.300 175.832 176.094 0.064 0.000 1.023 137 V CA -0.661 61.618 62.300 -0.035 0.000 0.857 137 V CB 1.371 33.213 31.823 0.031 0.000 0.985 137 V HN 0.660 nan 8.190 nan 0.000 0.443 138 V N 3.908 123.915 119.914 0.156 0.000 2.555 138 V HA 0.470 4.591 4.120 0.002 0.000 0.302 138 V C -0.258 175.932 176.094 0.160 0.000 1.038 138 V CA -0.459 61.895 62.300 0.090 0.000 0.887 138 V CB 1.857 33.586 31.823 -0.156 0.000 0.991 138 V HN 1.012 nan 8.190 nan 0.000 0.434 139 c N 6.201 124.874 118.600 0.122 0.000 2.369 139 c HA 0.764 5.336 4.570 0.002 0.000 0.322 139 c C -0.856 173.197 174.090 -0.061 0.000 1.258 139 c CA -0.642 55.678 56.329 -0.015 0.000 1.487 139 c CB 0.124 42.578 42.510 -0.093 0.000 2.165 139 c HN 0.671 nan 8.230 nan 0.000 0.483 140 F N 5.546 125.599 119.950 0.172 0.000 2.443 140 F HA 0.693 5.221 4.527 0.002 0.000 0.335 140 F C -0.079 175.772 175.800 0.085 0.000 1.104 140 F CA -1.042 57.041 58.000 0.138 0.000 1.013 140 F CB 1.357 40.471 39.000 0.189 0.000 1.136 140 F HN 0.272 nan 8.300 nan 0.000 0.470 141 L N 4.608 126.014 121.223 0.305 0.000 2.366 141 L HA 0.429 4.770 4.340 0.002 0.000 0.266 141 L C -0.654 176.450 176.870 0.391 0.000 1.010 141 L CA -0.260 54.714 54.840 0.222 0.000 0.879 141 L CB 0.624 42.727 42.059 0.073 0.000 1.228 141 L HN 0.421 nan 8.230 nan 0.000 0.439 142 N N 2.022 120.907 118.700 0.308 0.000 2.361 142 N HA 0.389 5.130 4.740 0.002 0.000 0.302 142 N C -0.369 175.269 175.510 0.214 0.000 1.074 142 N CA -0.827 52.360 53.050 0.229 0.000 0.850 142 N CB 1.473 40.026 38.487 0.111 0.000 1.228 142 N HN 0.422 nan 8.380 nan 0.000 0.491 143 N N -0.143 118.600 118.700 0.072 0.000 2.726 143 N HA -0.205 4.536 4.740 0.002 0.000 0.253 143 N C -1.316 174.256 175.510 0.102 0.000 1.059 143 N CA 0.562 53.622 53.050 0.017 0.000 0.701 143 N CB -1.573 36.933 38.487 0.031 0.000 0.899 143 N HN 0.473 nan 8.380 nan 0.000 0.548 144 F N -1.901 118.102 119.950 0.087 0.000 2.523 144 F HA 0.842 5.371 4.527 0.002 0.000 0.329 144 F C -0.263 175.698 175.800 0.268 0.000 1.061 144 F CA -1.410 56.613 58.000 0.039 0.000 0.967 144 F CB 1.221 40.067 39.000 -0.257 0.000 1.218 144 F HN 0.013 nan 8.300 nan 0.000 0.480 145 Y N 2.442 122.978 120.300 0.393 0.000 2.442 145 Y HA 0.506 5.058 4.550 0.002 0.000 0.330 145 Y C -2.939 173.263 175.900 0.503 0.000 1.100 145 Y CA -2.386 55.966 58.100 0.421 0.000 1.034 145 Y CB 2.461 41.074 38.460 0.255 0.000 1.285 145 Y HN 0.513 nan 8.280 nan 0.000 0.440 146 P HA 0.145 nan 4.420 nan 0.000 0.279 146 P C -0.378 176.849 177.300 -0.122 0.000 1.282 146 P CA -0.203 62.429 63.100 -0.779 0.000 0.788 146 P CB 1.036 32.420 31.700 -0.527 0.000 1.139 147 K N -0.785 119.339 120.400 -0.459 0.000 2.365 147 K HA -0.002 4.320 4.320 0.002 0.000 0.199 147 K C -0.150 176.489 176.600 0.064 0.000 1.045 147 K CA 0.698 56.751 56.287 -0.391 0.000 0.962 147 K CB -0.452 31.331 32.500 -1.196 0.000 0.759 147 K HN 0.279 nan 8.250 nan 0.000 0.469 148 D N 1.943 122.335 120.400 -0.013 0.000 2.371 148 D HA 0.171 4.812 4.640 0.002 0.000 0.256 148 D C -0.312 176.039 176.300 0.086 0.000 1.193 148 D CA 0.441 54.441 54.000 0.001 0.000 0.881 148 D CB 1.085 41.837 40.800 -0.080 0.000 1.143 148 D HN 0.248 nan 8.370 nan 0.000 0.473 149 I N 1.605 122.220 120.570 0.075 0.000 2.842 149 I HA 0.162 4.334 4.170 0.002 0.000 0.297 149 I C -1.620 174.514 176.117 0.029 0.000 1.380 149 I CA -0.727 60.585 61.300 0.020 0.000 1.018 149 I CB 2.566 40.432 38.000 -0.222 0.000 1.311 149 I HN 0.184 nan 8.210 nan 0.000 0.439 150 N N 5.715 124.412 118.700 -0.006 0.000 2.342 150 N HA 0.583 5.324 4.740 0.002 0.000 0.293 150 N C -1.946 173.550 175.510 -0.024 0.000 1.026 150 N CA -0.308 52.749 53.050 0.011 0.000 0.857 150 N CB 2.318 40.806 38.487 0.003 0.000 1.256 150 N HN 0.327 nan 8.380 nan 0.000 0.484 151 V N 2.976 122.891 119.914 0.001 0.000 2.495 151 V HA 0.455 4.576 4.120 0.002 0.000 0.298 151 V C -0.116 175.960 176.094 -0.030 0.000 1.031 151 V CA -0.767 61.497 62.300 -0.059 0.000 0.871 151 V CB 1.696 33.484 31.823 -0.058 0.000 0.988 151 V HN 0.608 nan 8.190 nan 0.000 0.432 152 K N 3.193 123.529 120.400 -0.108 0.000 2.378 152 K HA 0.485 4.807 4.320 0.002 0.000 0.252 152 K C -1.919 174.598 176.600 -0.139 0.000 0.931 152 K CA -0.593 55.671 56.287 -0.038 0.000 0.794 152 K CB 1.796 34.281 32.500 -0.027 0.000 1.181 152 K HN 0.624 nan 8.250 nan 0.000 0.425 153 W N 3.172 124.465 121.300 -0.012 0.000 2.496 153 W HA 0.414 5.075 4.660 0.002 0.000 0.327 153 W C -0.199 176.294 176.519 -0.042 0.000 1.086 153 W CA -0.444 56.892 57.345 -0.016 0.000 1.222 153 W CB 1.447 30.908 29.460 0.001 0.000 1.304 153 W HN 0.279 nan 8.180 nan 0.000 0.547 154 K N 3.634 124.136 120.400 0.169 0.000 2.371 154 K HA 0.632 4.954 4.320 0.002 0.000 0.251 154 K C -1.037 175.547 176.600 -0.026 0.000 0.934 154 K CA -0.871 55.440 56.287 0.040 0.000 0.798 154 K CB 2.287 34.770 32.500 -0.030 0.000 1.204 154 K HN 0.328 nan 8.250 nan 0.000 0.427 155 I N 2.471 122.948 120.570 -0.155 0.000 2.389 155 I HA 0.111 4.283 4.170 0.002 0.000 0.288 155 I C -0.526 175.394 176.117 -0.328 0.000 0.999 155 I CA -0.477 60.585 61.300 -0.397 0.000 1.129 155 I CB 1.698 39.357 38.000 -0.569 0.000 1.288 155 I HN 0.685 nan 8.210 nan 0.000 0.444 156 D N 5.166 125.369 120.400 -0.328 0.000 2.811 156 D HA -0.209 4.433 4.640 0.002 0.000 0.231 156 D C 1.109 177.337 176.300 -0.120 0.000 1.157 156 D CA 1.756 55.650 54.000 -0.177 0.000 0.716 156 D CB -0.978 39.776 40.800 -0.077 0.000 1.077 156 D HN 1.151 nan 8.370 nan 0.000 0.428 157 G N -1.282 107.444 108.800 -0.124 0.000 2.176 157 G HA2 -0.259 3.702 3.960 0.002 0.000 0.253 157 G HA3 -0.259 3.702 3.960 0.002 0.000 0.253 157 G C 0.240 175.102 174.900 -0.063 0.000 0.979 157 G CA 0.635 45.686 45.100 -0.081 0.000 0.641 157 G HN 0.927 nan 8.290 nan 0.000 0.530 158 S N -0.202 115.454 115.700 -0.074 0.000 2.454 158 S HA 0.558 5.030 4.470 0.002 0.000 0.306 158 S C 0.105 174.680 174.600 -0.041 0.000 1.100 158 S CA -0.001 58.168 58.200 -0.052 0.000 1.087 158 S CB 1.490 64.658 63.200 -0.053 0.000 1.019 158 S HN 0.499 nan 8.310 nan 0.000 0.480 159 E N 2.158 122.349 120.200 -0.015 0.000 2.452 159 E HA 0.086 4.438 4.350 0.002 0.000 0.261 159 E C -0.243 176.366 176.600 0.015 0.000 0.987 159 E CA 0.030 56.438 56.400 0.014 0.000 0.926 159 E CB 0.451 30.163 29.700 0.020 0.000 0.934 159 E HN 0.452 nan 8.360 nan 0.000 0.452 160 R N 3.084 123.616 120.500 0.054 0.000 2.480 160 R HA 0.164 4.505 4.340 0.002 0.000 0.306 160 R C -0.135 176.204 176.300 0.066 0.000 0.958 160 R CA -0.066 56.053 56.100 0.032 0.000 0.861 160 R CB 1.058 31.361 30.300 0.005 0.000 1.171 160 R HN 0.656 nan 8.270 nan 0.000 0.445 161 Q N 1.829 121.649 119.800 0.033 0.000 2.431 161 Q HA 0.222 4.563 4.340 0.002 0.000 0.244 161 Q C -0.333 175.669 176.000 0.003 0.000 0.880 161 Q CA 0.020 55.847 55.803 0.041 0.000 0.954 161 Q CB 0.563 29.329 28.738 0.047 0.000 1.105 161 Q HN 0.633 nan 8.270 nan 0.000 0.558 162 N N 0.453 119.146 118.700 -0.011 0.000 2.483 162 N HA 0.183 4.924 4.740 0.002 0.000 0.264 162 N C 0.428 175.903 175.510 -0.058 0.000 1.197 162 N CA 0.585 53.622 53.050 -0.021 0.000 0.927 162 N CB 0.669 39.149 38.487 -0.011 0.000 1.065 162 N HN 0.367 nan 8.380 nan 0.000 0.461 163 G N 0.575 109.340 108.800 -0.058 0.000 2.157 163 G HA2 -0.245 3.716 3.960 0.002 0.000 0.239 163 G HA3 -0.245 3.716 3.960 0.002 0.000 0.239 163 G C -0.121 174.691 174.900 -0.146 0.000 0.982 163 G CA -0.353 44.691 45.100 -0.092 0.000 0.650 163 G HN 0.450 nan 8.290 nan 0.000 0.527 164 V N 1.537 121.376 119.914 -0.125 0.000 2.407 164 V HA 0.713 4.834 4.120 0.002 0.000 0.278 164 V C 0.512 176.585 176.094 -0.035 0.000 1.037 164 V CA -0.398 61.820 62.300 -0.136 0.000 0.900 164 V CB 1.582 33.359 31.823 -0.077 0.000 0.983 164 V HN 0.307 nan 8.190 nan 0.000 0.459 165 L N 5.171 126.374 121.223 -0.034 0.000 2.385 165 L HA 0.562 4.904 4.340 0.002 0.000 0.273 165 L C -0.338 176.518 176.870 -0.023 0.000 0.990 165 L CA -0.414 54.425 54.840 -0.001 0.000 0.821 165 L CB 2.165 44.219 42.059 -0.008 0.000 1.279 165 L HN 0.635 nan 8.230 nan 0.000 0.412 166 N N 0.875 119.537 118.700 -0.064 0.000 2.430 166 N HA 0.642 5.383 4.740 0.002 0.000 0.298 166 N C -1.153 174.065 175.510 -0.488 0.000 1.130 166 N CA -0.544 52.308 53.050 -0.329 0.000 0.894 166 N CB 2.168 40.364 38.487 -0.486 0.000 1.209 166 N HN 0.383 nan 8.380 nan 0.000 0.503 167 S N 0.396 115.696 115.700 -0.667 0.000 2.546 167 S HA 0.544 5.015 4.470 0.002 0.000 0.274 167 S C -1.944 172.380 174.600 -0.459 0.000 1.121 167 S CA -0.662 57.322 58.200 -0.360 0.000 0.887 167 S CB 0.858 64.020 63.200 -0.063 0.000 1.094 167 S HN 0.486 nan 8.310 nan 0.000 0.474 168 W N 2.717 124.095 121.300 0.130 0.000 2.819 168 W HA 0.351 5.013 4.660 0.004 0.000 0.337 168 W C 0.234 176.818 176.519 0.108 0.000 1.077 168 W CA -0.753 56.677 57.345 0.143 0.000 1.226 168 W CB 1.640 31.188 29.460 0.148 0.000 1.419 168 W HN 0.796 nan 8.180 nan 0.000 0.502 169 T N -1.220 113.509 114.554 0.292 0.000 2.849 169 T HA 0.204 4.555 4.350 0.002 0.000 0.284 169 T C 0.106 174.920 174.700 0.191 0.000 1.004 169 T CA -0.567 61.638 62.100 0.174 0.000 1.021 169 T CB 1.562 70.473 68.868 0.072 0.000 1.013 169 T HN 0.184 nan 8.240 nan 0.000 0.527 170 D N 0.541 121.005 120.400 0.107 0.000 2.377 170 D HA 0.091 4.732 4.640 0.002 0.000 0.245 170 D C 0.431 176.703 176.300 -0.047 0.000 1.196 170 D CA -0.233 53.816 54.000 0.081 0.000 0.962 170 D CB 0.555 41.387 40.800 0.052 0.000 1.127 170 D HN 0.685 nan 8.370 nan 0.000 0.471 171 Q N 0.928 120.640 119.800 -0.147 0.000 2.304 171 Q HA -0.084 4.257 4.340 0.002 0.000 0.301 171 Q C -0.154 175.682 176.000 -0.272 0.000 1.063 171 Q CA 0.262 55.778 55.803 -0.478 0.000 0.947 171 Q CB 0.548 29.048 28.738 -0.397 0.000 1.201 171 Q HN 0.305 nan 8.270 nan 0.000 0.389 172 D N 1.643 121.863 120.400 -0.300 0.000 2.425 172 D HA -0.048 4.593 4.640 0.002 0.000 0.247 172 D C 0.563 176.789 176.300 -0.124 0.000 1.147 172 D CA 0.404 54.303 54.000 -0.170 0.000 0.879 172 D CB 0.978 41.684 40.800 -0.157 0.000 1.179 172 D HN 0.722 nan 8.370 nan 0.000 0.456 173 S N 3.267 118.918 115.700 -0.082 0.000 2.522 173 S HA -0.090 4.382 4.470 0.002 0.000 0.227 173 S C 1.513 176.081 174.600 -0.052 0.000 0.986 173 S CA 0.379 58.544 58.200 -0.058 0.000 0.929 173 S CB 0.328 63.504 63.200 -0.040 0.000 0.769 173 S HN 0.552 nan 8.310 nan 0.000 0.529 174 K N 1.765 122.131 120.400 -0.057 0.000 2.063 174 K HA -0.035 4.287 4.320 0.002 0.000 0.204 174 K C 0.859 177.426 176.600 -0.056 0.000 1.039 174 K CA 1.555 57.812 56.287 -0.049 0.000 0.957 174 K CB -0.016 32.459 32.500 -0.043 0.000 0.764 174 K HN 0.500 nan 8.250 nan 0.000 0.447 175 D N -1.474 118.885 120.400 -0.069 0.000 2.503 175 D HA 0.114 4.755 4.640 0.002 0.000 0.218 175 D C -0.256 175.985 176.300 -0.098 0.000 1.183 175 D CA 0.007 53.964 54.000 -0.071 0.000 0.827 175 D CB 0.834 41.603 40.800 -0.052 0.000 1.034 175 D HN 0.103 nan 8.370 nan 0.000 0.510 176 S N -0.883 114.745 115.700 -0.120 0.000 3.382 176 S HA -0.189 4.282 4.470 0.002 0.000 0.293 176 S C 0.669 175.178 174.600 -0.151 0.000 1.262 176 S CA 1.071 59.182 58.200 -0.149 0.000 0.969 176 S CB -2.620 60.503 63.200 -0.129 0.000 1.136 176 S HN 0.840 nan 8.310 nan 0.000 0.635 177 T N -1.033 113.429 114.554 -0.153 0.000 2.824 177 T HA 0.686 5.037 4.350 0.002 0.000 0.277 177 T C -0.181 174.243 174.700 -0.459 0.000 0.975 177 T CA -0.426 61.608 62.100 -0.111 0.000 0.966 177 T CB 0.716 69.555 68.868 -0.048 0.000 1.054 177 T HN 0.194 nan 8.240 nan 0.000 0.533 178 Y N -0.811 119.276 120.300 -0.355 0.000 2.509 178 Y HA 0.645 5.197 4.550 0.002 0.000 0.341 178 Y C 0.461 175.898 175.900 -0.772 0.000 1.038 178 Y CA -0.849 56.941 58.100 -0.517 0.000 1.089 178 Y CB 2.583 40.682 38.460 -0.602 0.000 1.241 178 Y HN 0.786 nan 8.280 nan 0.000 0.468 179 S N 2.756 118.346 115.700 -0.184 0.000 2.595 179 S HA 0.819 5.291 4.470 0.002 0.000 0.281 179 S C -1.084 173.659 174.600 0.239 0.000 1.117 179 S CA -0.988 57.225 58.200 0.022 0.000 0.873 179 S CB 1.868 65.082 63.200 0.023 0.000 1.108 179 S HN 0.636 nan 8.310 nan 0.000 0.477 180 M N 0.270 120.058 119.600 0.312 0.000 2.520 180 M HA 0.761 5.243 4.480 0.002 0.000 0.283 180 M C -1.105 175.251 176.300 0.094 0.000 1.237 180 M CA -0.646 54.692 55.300 0.063 0.000 0.885 180 M CB 2.169 34.725 32.600 -0.075 0.000 1.727 180 M HN 0.550 nan 8.290 nan 0.000 0.468 181 S N 1.123 116.814 115.700 -0.016 0.000 2.537 181 S HA 0.800 5.271 4.470 0.002 0.000 0.301 181 S C -0.756 173.826 174.600 -0.030 0.000 1.092 181 S CA -0.641 57.632 58.200 0.121 0.000 1.048 181 S CB 1.890 65.230 63.200 0.234 0.000 1.053 181 S HN 0.841 nan 8.310 nan 0.000 0.501 182 S N 1.300 117.048 115.700 0.081 0.000 2.647 182 S HA 0.662 5.133 4.470 0.002 0.000 0.300 182 S C -1.165 173.617 174.600 0.304 0.000 1.129 182 S CA -0.436 57.876 58.200 0.186 0.000 1.029 182 S CB 1.038 64.418 63.200 0.301 0.000 1.007 182 S HN 0.824 nan 8.310 nan 0.000 0.484 183 T N 4.979 119.604 114.554 0.118 0.000 2.812 183 T HA 0.441 4.792 4.350 0.002 0.000 0.282 183 T C -1.050 173.491 174.700 -0.265 0.000 0.990 183 T CA -0.429 61.654 62.100 -0.028 0.000 0.960 183 T CB 1.156 69.995 68.868 -0.049 0.000 0.948 183 T HN 0.527 nan 8.240 nan 0.000 0.438 184 L N 4.219 125.100 121.223 -0.570 0.000 2.262 184 L HA 0.536 4.878 4.340 0.002 0.000 0.288 184 L C -0.230 176.419 176.870 -0.369 0.000 1.035 184 L CA 0.171 54.589 54.840 -0.704 0.000 0.820 184 L CB 0.609 41.895 42.059 -1.288 0.000 1.204 184 L HN 0.569 nan 8.230 nan 0.000 0.424 185 T N 6.716 121.126 114.554 -0.240 0.000 2.749 185 T HA 0.604 4.955 4.350 0.002 0.000 0.287 185 T C -0.142 174.493 174.700 -0.107 0.000 0.970 185 T CA -0.254 61.753 62.100 -0.154 0.000 0.980 185 T CB 0.590 69.392 68.868 -0.110 0.000 0.924 185 T HN 0.442 nan 8.240 nan 0.000 0.456 186 L N 2.459 123.635 121.223 -0.078 0.000 2.323 186 L HA 0.597 4.938 4.340 0.002 0.000 0.265 186 L C 1.032 177.904 176.870 0.002 0.000 1.012 186 L CA -1.294 53.544 54.840 -0.004 0.000 0.820 186 L CB 2.027 44.135 42.059 0.082 0.000 1.334 186 L HN 0.647 nan 8.230 nan 0.000 0.427 187 T N -2.773 111.803 114.554 0.035 0.000 2.860 187 T HA 0.073 4.424 4.350 0.002 0.000 0.299 187 T C 0.879 175.625 174.700 0.077 0.000 1.045 187 T CA -0.439 61.684 62.100 0.037 0.000 1.071 187 T CB 1.204 70.096 68.868 0.041 0.000 0.985 187 T HN 0.709 nan 8.240 nan 0.000 0.537 188 K N 0.633 121.069 120.400 0.060 0.000 2.103 188 K HA -0.214 4.108 4.320 0.002 0.000 0.207 188 K C 1.819 178.507 176.600 0.147 0.000 1.048 188 K CA 2.000 58.352 56.287 0.108 0.000 0.930 188 K CB -0.399 32.139 32.500 0.064 0.000 0.716 188 K HN 0.839 nan 8.250 nan 0.000 0.444 189 D N 0.296 120.753 120.400 0.094 0.000 2.104 189 D HA -0.204 4.438 4.640 0.002 0.000 0.194 189 D C 1.850 178.208 176.300 0.097 0.000 0.994 189 D CA 1.493 55.539 54.000 0.077 0.000 0.830 189 D CB 0.126 40.954 40.800 0.048 0.000 0.959 189 D HN 0.315 nan 8.370 nan 0.000 0.452 190 E N -1.558 118.720 120.200 0.130 0.000 2.107 190 E HA -0.206 4.146 4.350 0.002 0.000 0.191 190 E C 1.777 178.553 176.600 0.293 0.000 0.982 190 E CA 0.418 56.926 56.400 0.179 0.000 0.809 190 E CB -0.182 29.631 29.700 0.188 0.000 0.756 190 E HN 0.443 nan 8.360 nan 0.000 0.459 191 Y N 1.708 122.109 120.300 0.168 0.000 2.207 191 Y HA -0.170 4.381 4.550 0.002 0.000 0.287 191 Y C 1.470 177.505 175.900 0.225 0.000 1.156 191 Y CA 1.771 60.005 58.100 0.223 0.000 1.182 191 Y CB 0.119 38.626 38.460 0.080 0.000 0.979 191 Y HN 0.036 nan 8.280 nan 0.000 0.521 192 E N -0.474 119.786 120.200 0.099 0.000 2.502 192 E HA -0.021 4.330 4.350 0.002 0.000 0.194 192 E C 1.636 178.196 176.600 -0.068 0.000 1.062 192 E CA -0.026 56.365 56.400 -0.013 0.000 0.867 192 E CB 0.079 29.812 29.700 0.054 0.000 0.888 192 E HN 0.476 nan 8.360 nan 0.000 0.510 193 R N -0.381 120.054 120.500 -0.110 0.000 2.312 193 R HA 0.137 4.478 4.340 0.002 0.000 0.205 193 R C -0.087 175.904 176.300 -0.515 0.000 0.904 193 R CA 0.266 56.185 56.100 -0.303 0.000 1.052 193 R CB 0.424 30.484 30.300 -0.400 0.000 1.014 193 R HN 0.147 nan 8.270 nan 0.000 0.503 194 H N -1.926 117.099 119.070 -0.075 0.000 2.821 194 H HA 0.282 4.840 4.556 0.003 0.000 0.373 194 H C -0.190 175.027 175.328 -0.185 0.000 1.165 194 H CA -0.781 55.171 56.048 -0.161 0.000 1.154 194 H CB 1.908 31.522 29.762 -0.247 0.000 1.765 194 H HN -0.159 nan 8.280 nan 0.000 0.549 195 N N -0.474 118.162 118.700 -0.106 0.000 2.571 195 N HA 0.028 4.769 4.740 0.002 0.000 0.195 195 N C -0.208 175.216 175.510 -0.144 0.000 1.040 195 N CA 0.207 53.209 53.050 -0.080 0.000 0.890 195 N CB 0.798 39.250 38.487 -0.058 0.000 1.233 195 N HN 0.308 nan 8.380 nan 0.000 0.435 196 S N -0.310 115.192 115.700 -0.329 0.000 2.462 196 S HA 0.471 4.943 4.470 0.002 0.000 0.294 196 S C -1.634 172.580 174.600 -0.644 0.000 1.144 196 S CA -0.496 57.502 58.200 -0.336 0.000 1.088 196 S CB 0.086 63.157 63.200 -0.214 0.000 1.009 196 S HN 0.143 nan 8.310 nan 0.000 0.484 197 Y N 2.088 122.102 120.300 -0.477 0.000 2.361 197 Y HA 0.473 5.024 4.550 0.002 0.000 0.337 197 Y C 0.384 176.117 175.900 -0.280 0.000 0.965 197 Y CA -0.654 57.217 58.100 -0.383 0.000 1.091 197 Y CB 2.432 40.528 38.460 -0.605 0.000 1.182 197 Y HN 0.489 nan 8.280 nan 0.000 0.450 198 T N 2.392 116.966 114.554 0.034 0.000 2.881 198 T HA 0.335 4.687 4.350 0.002 0.000 0.290 198 T C -1.400 173.155 174.700 -0.241 0.000 1.000 198 T CA -0.572 61.479 62.100 -0.081 0.000 0.978 198 T CB 1.201 70.011 68.868 -0.098 0.000 0.997 198 T HN 0.740 nan 8.240 nan 0.000 0.443 199 c N 3.907 122.236 118.600 -0.453 0.000 2.322 199 c HA 0.638 5.209 4.570 0.002 0.000 0.324 199 c C -0.455 173.381 174.090 -0.424 0.000 1.284 199 c CA -0.379 55.479 56.329 -0.786 0.000 1.606 199 c CB -0.503 41.450 42.510 -0.928 0.000 2.251 199 c HN 0.927 nan 8.230 nan 0.000 0.502 200 E N 3.846 123.823 120.200 -0.372 0.000 2.199 200 E HA 0.606 4.958 4.350 0.002 0.000 0.265 200 E C -0.821 175.664 176.600 -0.191 0.000 0.882 200 E CA -0.313 55.957 56.400 -0.217 0.000 0.759 200 E CB 1.972 31.582 29.700 -0.149 0.000 1.148 200 E HN 0.823 nan 8.360 nan 0.000 0.412 201 A N 2.612 125.341 122.820 -0.152 0.000 2.303 201 A HA 0.586 4.908 4.320 0.002 0.000 0.320 201 A C -0.430 177.105 177.584 -0.082 0.000 1.192 201 A CA -0.555 51.401 52.037 -0.134 0.000 0.821 201 A CB 1.219 20.122 19.000 -0.163 0.000 1.188 201 A HN 0.464 nan 8.150 nan 0.000 0.492 202 T N 3.084 117.602 114.554 -0.059 0.000 2.792 202 T HA 0.568 4.919 4.350 0.002 0.000 0.280 202 T C -0.735 173.979 174.700 0.022 0.000 0.990 202 T CA -0.135 61.954 62.100 -0.020 0.000 0.960 202 T CB 0.431 69.283 68.868 -0.026 0.000 0.939 202 T HN 0.720 nan 8.240 nan 0.000 0.439 203 H N 2.026 121.046 119.070 -0.084 0.000 3.012 203 H HA 0.249 4.806 4.556 0.002 0.000 0.367 203 H C 0.594 175.904 175.328 -0.030 0.000 1.211 203 H CA -0.738 55.263 56.048 -0.078 0.000 1.139 203 H CB 1.917 31.612 29.762 -0.111 0.000 1.838 203 H HN 0.655 nan 8.280 nan 0.000 0.550 204 K N 0.593 120.689 120.400 -0.506 0.000 2.442 204 K HA -0.077 4.245 4.320 0.002 0.000 0.198 204 K C 0.956 177.505 176.600 -0.086 0.000 1.044 204 K CA 1.785 57.923 56.287 -0.248 0.000 0.948 204 K CB -0.119 32.227 32.500 -0.258 0.000 0.762 204 K HN 0.468 nan 8.250 nan 0.000 0.472 205 T N -2.200 112.377 114.554 0.038 0.000 3.113 205 T HA -0.005 4.347 4.350 0.002 0.000 0.263 205 T C 0.714 175.472 174.700 0.097 0.000 1.143 205 T CA 0.206 62.393 62.100 0.146 0.000 1.090 205 T CB 0.085 69.132 68.868 0.298 0.000 0.922 205 T HN 0.185 nan 8.240 nan 0.000 0.521 206 S N -1.108 114.633 115.700 0.069 0.000 2.537 206 S HA 0.422 4.894 4.470 0.002 0.000 0.270 206 S C 0.786 175.396 174.600 0.017 0.000 1.142 206 S CA -0.518 57.706 58.200 0.040 0.000 0.870 206 S CB 1.548 64.773 63.200 0.041 0.000 1.112 206 S HN 0.130 nan 8.310 nan 0.000 0.466 207 T N 2.136 116.696 114.554 0.009 0.000 2.821 207 T HA 0.023 4.375 4.350 0.002 0.000 0.267 207 T C 0.945 175.643 174.700 -0.003 0.000 1.046 207 T CA 1.427 63.526 62.100 -0.000 0.000 1.139 207 T CB -0.336 68.532 68.868 -0.000 0.000 0.871 207 T HN 0.809 nan 8.240 nan 0.000 0.454 208 S N 1.876 117.575 115.700 -0.001 0.000 2.541 208 S HA 0.536 5.007 4.470 0.002 0.000 0.283 208 S C -2.977 171.617 174.600 -0.010 0.000 1.196 208 S CA -1.761 56.435 58.200 -0.008 0.000 1.062 208 S CB 1.250 64.445 63.200 -0.008 0.000 1.009 208 S HN -0.047 nan 8.310 nan 0.000 0.502 209 P HA 0.265 nan 4.420 nan 0.000 0.269 209 P C -0.719 176.558 177.300 -0.038 0.000 1.215 209 P CA -0.323 62.757 63.100 -0.033 0.000 0.780 209 P CB 0.243 31.916 31.700 -0.046 0.000 0.898 210 I N 1.677 122.218 120.570 -0.048 0.000 2.371 210 I HA 0.155 4.326 4.170 0.002 0.000 0.290 210 I C -0.163 175.906 176.117 -0.080 0.000 1.028 210 I CA -0.314 60.953 61.300 -0.054 0.000 1.345 210 I CB 0.751 38.718 38.000 -0.055 0.000 1.407 210 I HN -0.039 nan 8.210 nan 0.000 0.501 211 V N 7.234 127.105 119.914 -0.072 0.000 2.378 211 V HA 0.442 4.563 4.120 0.002 0.000 0.288 211 V C -0.146 175.899 176.094 -0.082 0.000 1.016 211 V CA -0.771 61.476 62.300 -0.088 0.000 0.840 211 V CB 1.470 33.251 31.823 -0.069 0.000 0.994 211 V HN 0.531 nan 8.190 nan 0.000 0.431 212 K N 2.921 123.257 120.400 -0.108 0.000 2.345 212 K HA 0.783 5.105 4.320 0.002 0.000 0.255 212 K C -0.793 175.766 176.600 -0.068 0.000 0.934 212 K CA -0.378 55.859 56.287 -0.083 0.000 0.801 212 K CB 2.298 34.738 32.500 -0.101 0.000 1.137 212 K HN 0.662 nan 8.250 nan 0.000 0.424 213 S N 1.575 117.266 115.700 -0.015 0.000 2.661 213 S HA 0.786 5.258 4.470 0.002 0.000 0.285 213 S C -1.023 173.656 174.600 0.132 0.000 1.138 213 S CA -0.847 57.352 58.200 -0.002 0.000 0.855 213 S CB 1.146 64.315 63.200 -0.052 0.000 1.136 213 S HN 0.509 nan 8.310 nan 0.000 0.484 214 F N -0.438 119.565 119.950 0.090 0.000 2.664 214 F HA 0.685 5.214 4.527 0.002 0.000 0.317 214 F C -0.955 174.936 175.800 0.151 0.000 1.108 214 F CA -0.977 57.081 58.000 0.096 0.000 0.957 214 F CB 1.152 40.206 39.000 0.090 0.000 1.365 214 F HN 0.481 nan 8.300 nan 0.000 0.475 215 N N 1.659 120.546 118.700 0.312 0.000 2.372 215 N HA 0.247 4.989 4.740 0.002 0.000 0.291 215 N C 0.660 176.419 175.510 0.414 0.000 1.024 215 N CA -0.479 52.701 53.050 0.217 0.000 0.873 215 N CB 2.129 40.691 38.487 0.124 0.000 1.206 215 N HN 0.986 nan 8.380 nan 0.000 0.486 216 R N 3.014 123.734 120.500 0.368 0.000 2.139 216 R HA -0.080 4.261 4.340 0.002 0.000 0.243 216 R C 0.169 176.605 176.300 0.227 0.000 1.145 216 R CA 1.499 57.814 56.100 0.359 0.000 0.976 216 R CB 0.099 30.459 30.300 0.100 0.000 0.866 216 R HN 0.575 nan 8.270 nan 0.000 0.449 217 N N 0.312 119.105 118.700 0.155 0.000 2.336 217 N HA 0.034 4.776 4.740 0.002 0.000 0.189 217 N C -0.441 175.128 175.510 0.098 0.000 1.113 217 N CA 0.435 53.546 53.050 0.103 0.000 0.858 217 N CB 0.663 39.189 38.487 0.064 0.000 0.970 217 N HN 0.403 nan 8.380 nan 0.000 0.471 218 E N 0.000 120.276 120.200 0.127 0.000 2.725 218 E HA 0.000 4.351 4.350 0.002 0.000 0.291 218 E CA 0.000 56.460 56.400 0.099 0.000 0.976 218 E CB 0.000 29.758 29.700 0.096 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440