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 1iqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE YDYFQFTQQY QLAVcNSNRT LcKDPPDKLF TVHGLWPSNM VGPDPSKcPI DATA SEQUENCE KNIRKREKLL EHQLEIIWPN VFDRTKNNLF WDKEWMKHGS cGYPTIDNEN DATA SEQUENCE HYFETVIKMY ISKKQNVSRI LSKAKIEPDG KKRALLDIEN AIRNGADNKK DATA SEQUENCE PKLKcQKKGT TTELVEITLc SDKSGEHFID cPHPFEPISP HYcPTNNIKY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.857 175.900 -0.072 0.000 1.272 1 Y CA 0.000 58.042 58.100 -0.097 0.000 1.940 1 Y CB 0.000 38.342 38.460 -0.197 0.000 1.050 2 D N 0.322 120.686 120.400 -0.061 0.000 2.463 2 D HA 0.122 4.782 4.640 0.033 0.000 0.237 2 D C -0.417 175.939 176.300 0.093 0.000 1.013 2 D CA 1.696 55.675 54.000 -0.035 0.000 0.910 2 D CB 0.850 41.757 40.800 0.180 0.000 1.080 2 D HN 0.629 nan 8.370 nan 0.000 0.498 3 Y N -1.975 118.357 120.300 0.055 0.000 2.725 3 Y HA 0.562 5.130 4.550 0.030 0.000 0.333 3 Y C -1.831 174.103 175.900 0.057 0.000 1.242 3 Y CA -1.602 56.548 58.100 0.084 0.000 1.059 3 Y CB 0.542 39.067 38.460 0.108 0.000 1.306 3 Y HN -0.342 nan 8.280 nan 0.000 0.454 4 F N 1.390 121.465 119.950 0.208 0.000 2.492 4 F HA 0.542 5.070 4.527 0.001 0.000 0.327 4 F C -0.300 175.554 175.800 0.090 0.000 1.079 4 F CA -0.762 57.261 58.000 0.039 0.000 0.967 4 F CB 2.274 41.328 39.000 0.091 0.000 1.169 4 F HN 0.391 nan 8.300 nan 0.000 0.472 5 Q N 3.278 123.225 119.800 0.244 0.000 2.333 5 Q HA 0.320 4.679 4.340 0.033 0.000 0.265 5 Q C -1.426 174.670 176.000 0.160 0.000 0.989 5 Q CA -0.522 55.392 55.803 0.186 0.000 0.842 5 Q CB 2.401 31.163 28.738 0.041 0.000 1.262 5 Q HN 0.650 nan 8.270 nan 0.000 0.451 6 F N 2.670 122.602 119.950 -0.030 0.000 2.347 6 F HA 0.360 4.916 4.527 0.049 0.000 0.366 6 F C -0.642 175.063 175.800 -0.158 0.000 1.107 6 F CA -0.539 57.390 58.000 -0.118 0.000 1.058 6 F CB 1.009 39.975 39.000 -0.056 0.000 1.236 6 F HN 0.307 nan 8.300 nan 0.000 0.456 7 T N 5.575 119.915 114.554 -0.357 0.000 2.794 7 T HA 0.328 4.697 4.350 0.033 0.000 0.280 7 T C -0.563 173.897 174.700 -0.401 0.000 0.987 7 T CA -0.481 61.392 62.100 -0.378 0.000 0.993 7 T CB 1.615 70.258 68.868 -0.374 0.000 0.939 7 T HN 0.604 nan 8.240 nan 0.000 0.449 8 Q N 1.921 121.548 119.800 -0.288 0.000 2.348 8 Q HA 0.515 4.874 4.340 0.033 0.000 0.271 8 Q C -0.629 175.482 176.000 0.186 0.000 1.067 8 Q CA -1.029 54.719 55.803 -0.092 0.000 0.839 8 Q CB 2.266 30.950 28.738 -0.089 0.000 1.354 8 Q HN 0.662 nan 8.270 nan 0.000 0.447 9 Q N 0.771 120.698 119.800 0.210 0.000 2.356 9 Q HA 0.347 4.707 4.340 0.033 0.000 0.270 9 Q C -1.522 174.394 176.000 -0.140 0.000 1.058 9 Q CA -0.930 54.919 55.803 0.077 0.000 0.802 9 Q CB 1.453 30.222 28.738 0.052 0.000 1.303 9 Q HN 0.641 nan 8.270 nan 0.000 0.444 10 Y N 3.316 123.203 120.300 -0.689 0.000 2.539 10 Y HA 0.114 4.683 4.550 0.032 0.000 0.352 10 Y C 0.884 176.566 175.900 -0.363 0.000 1.004 10 Y CA -0.097 57.473 58.100 -0.884 0.000 1.278 10 Y CB 0.941 38.765 38.460 -1.060 0.000 1.136 10 Y HN 0.832 nan 8.280 nan 0.000 0.528 11 Q N 3.740 123.273 119.800 -0.444 0.000 2.112 11 Q HA -0.233 4.126 4.340 0.033 0.000 0.206 11 Q C 1.849 177.543 176.000 -0.510 0.000 0.987 11 Q CA 1.899 57.468 55.803 -0.391 0.000 0.858 11 Q CB -0.107 28.470 28.738 -0.269 0.000 0.905 11 Q HN 0.827 nan 8.270 nan 0.000 0.420 12 L N 0.533 121.266 121.223 -0.817 0.000 2.042 12 L HA -0.201 4.158 4.340 0.033 0.000 0.210 12 L C 2.164 178.769 176.870 -0.443 0.000 1.076 12 L CA 2.066 56.524 54.840 -0.636 0.000 0.749 12 L CB -0.506 41.092 42.059 -0.768 0.000 0.893 12 L HN 0.159 nan 8.230 nan 0.000 0.432 13 A N -1.715 120.826 122.820 -0.466 0.000 1.930 13 A HA -0.052 4.288 4.320 0.033 0.000 0.215 13 A C 2.204 179.726 177.584 -0.104 0.000 1.176 13 A CA 1.337 53.288 52.037 -0.143 0.000 0.632 13 A CB -0.859 18.179 19.000 0.063 0.000 0.819 13 A HN 0.257 nan 8.150 nan 0.000 0.445 14 V N -0.642 119.181 119.914 -0.151 0.000 2.332 14 V HA -0.326 3.814 4.120 0.033 0.000 0.248 14 V C 2.347 178.377 176.094 -0.107 0.000 1.055 14 V CA 2.045 64.291 62.300 -0.091 0.000 1.038 14 V CB -1.022 30.711 31.823 -0.150 0.000 0.651 14 V HN 0.677 nan 8.190 nan 0.000 0.450 15 c N 0.247 118.722 118.600 -0.208 0.000 2.539 15 c HA 0.071 4.660 4.570 0.033 0.000 0.271 15 c C 2.093 176.142 174.090 -0.067 0.000 1.412 15 c CA 0.800 57.020 56.329 -0.180 0.000 1.729 15 c CB -1.792 40.577 42.510 -0.234 0.000 1.739 15 c HN 0.661 nan 8.230 nan 0.000 0.570 16 N N 0.219 118.891 118.700 -0.047 0.000 2.187 16 N HA -0.016 4.744 4.740 0.033 0.000 0.212 16 N C 1.669 177.198 175.510 0.031 0.000 1.152 16 N CA 0.694 53.738 53.050 -0.010 0.000 0.872 16 N CB 0.183 38.654 38.487 -0.026 0.000 1.025 16 N HN 0.461 nan 8.380 nan 0.000 0.514 17 S N -1.104 114.633 115.700 0.062 0.000 2.446 17 S HA 0.049 4.539 4.470 0.033 0.000 0.225 17 S C 0.605 175.266 174.600 0.102 0.000 1.016 17 S CA 0.241 58.496 58.200 0.092 0.000 0.943 17 S CB -0.393 62.881 63.200 0.123 0.000 0.786 17 S HN 0.560 nan 8.310 nan 0.000 0.508 18 N N -1.131 117.639 118.700 0.117 0.000 3.378 18 N HA 0.285 5.045 4.740 0.033 0.000 0.294 18 N C -0.402 175.154 175.510 0.076 0.000 1.544 18 N CA -1.106 51.998 53.050 0.089 0.000 0.872 18 N CB 0.327 38.863 38.487 0.082 0.000 1.670 18 N HN -0.257 nan 8.380 nan 0.000 0.551 19 R N -0.249 120.279 120.500 0.047 0.000 2.357 19 R HA 0.056 4.416 4.340 0.033 0.000 0.202 19 R C -0.114 176.206 176.300 0.034 0.000 1.047 19 R CA 0.717 56.836 56.100 0.033 0.000 1.034 19 R CB -0.657 29.653 30.300 0.017 0.000 0.875 19 R HN 0.501 nan 8.270 nan 0.000 0.473 20 T N 1.982 116.565 114.554 0.048 0.000 2.743 20 T HA 0.244 4.614 4.350 0.033 0.000 0.292 20 T C -0.094 174.724 174.700 0.198 0.000 0.972 20 T CA -0.535 61.594 62.100 0.047 0.000 0.967 20 T CB 1.306 70.086 68.868 -0.148 0.000 0.926 20 T HN -0.006 nan 8.240 nan 0.000 0.459 21 L N 3.630 124.940 121.223 0.145 0.000 2.426 21 L HA 0.332 4.692 4.340 0.033 0.000 0.271 21 L C -0.171 176.823 176.870 0.205 0.000 1.169 21 L CA -0.244 54.678 54.840 0.136 0.000 0.836 21 L CB 0.340 42.439 42.059 0.067 0.000 1.112 21 L HN 0.699 nan 8.230 nan 0.000 0.465 22 c N 5.151 123.802 118.600 0.084 0.000 2.464 22 c HA 0.199 4.789 4.570 0.033 0.000 0.370 22 c C 1.651 175.728 174.090 -0.022 0.000 1.267 22 c CA -0.537 55.770 56.329 -0.036 0.000 1.781 22 c CB -0.300 42.084 42.510 -0.209 0.000 2.431 22 c HN 0.905 nan 8.230 nan 0.000 0.556 23 K N 0.913 121.311 120.400 -0.004 0.000 2.296 23 K HA -0.007 4.332 4.320 0.033 0.000 0.200 23 K C 0.076 176.651 176.600 -0.040 0.000 1.048 23 K CA 0.767 57.045 56.287 -0.014 0.000 0.966 23 K CB 0.142 32.638 32.500 -0.006 0.000 0.754 23 K HN 0.703 nan 8.250 nan 0.000 0.466 24 D N 1.591 121.952 120.400 -0.067 0.000 2.185 24 D HA 0.178 4.838 4.640 0.033 0.000 0.247 24 D C -2.444 173.801 176.300 -0.091 0.000 1.027 24 D CA -1.921 52.034 54.000 -0.074 0.000 0.861 24 D CB 1.367 42.116 40.800 -0.085 0.000 1.202 24 D HN -0.052 nan 8.370 nan 0.000 0.453 25 P HA 0.170 nan 4.420 nan 0.000 0.271 25 P C -2.364 174.872 177.300 -0.106 0.000 1.226 25 P CA -0.907 62.142 63.100 -0.085 0.000 0.765 25 P CB 0.089 31.752 31.700 -0.062 0.000 0.835 26 P HA 0.246 nan 4.420 nan 0.000 0.276 26 P C -0.534 176.681 177.300 -0.141 0.000 1.244 26 P CA -0.076 62.923 63.100 -0.168 0.000 0.801 26 P CB 1.088 32.646 31.700 -0.236 0.000 1.006 27 D N 0.873 121.197 120.400 -0.127 0.000 2.332 27 D HA 0.182 4.841 4.640 0.033 0.000 0.252 27 D C 0.247 176.474 176.300 -0.122 0.000 1.050 27 D CA -0.316 53.635 54.000 -0.083 0.000 0.970 27 D CB 1.074 41.860 40.800 -0.024 0.000 1.141 27 D HN 0.247 nan 8.370 nan 0.000 0.485 28 K N 1.130 121.507 120.400 -0.038 0.000 2.751 28 K HA 0.320 4.660 4.320 0.033 0.000 0.252 28 K C -0.526 176.243 176.600 0.282 0.000 1.277 28 K CA -0.017 56.308 56.287 0.064 0.000 1.226 28 K CB -0.043 32.512 32.500 0.091 0.000 1.658 28 K HN 0.158 nan 8.250 nan 0.000 0.303 29 L N 0.489 121.839 121.223 0.211 0.000 2.424 29 L HA 0.480 4.839 4.340 0.033 0.000 0.258 29 L C -0.667 176.370 176.870 0.278 0.000 0.995 29 L CA -1.110 53.903 54.840 0.288 0.000 0.821 29 L CB 1.644 43.818 42.059 0.192 0.000 1.383 29 L HN 0.110 nan 8.230 nan 0.000 0.410 30 F N 0.873 120.992 119.950 0.282 0.000 2.411 30 F HA 0.444 4.990 4.527 0.033 0.000 0.355 30 F C 0.806 176.726 175.800 0.200 0.000 1.117 30 F CA -0.109 58.014 58.000 0.206 0.000 1.139 30 F CB 1.643 40.704 39.000 0.102 0.000 1.120 30 F HN 0.415 nan 8.300 nan 0.000 0.493 31 T N -0.101 114.602 114.554 0.249 0.000 2.910 31 T HA 0.661 5.030 4.350 0.033 0.000 0.287 31 T C -0.524 174.167 174.700 -0.015 0.000 1.050 31 T CA -1.028 61.131 62.100 0.097 0.000 1.011 31 T CB 1.248 70.146 68.868 0.049 0.000 1.195 31 T HN 0.140 nan 8.240 nan 0.000 0.540 32 V N 1.661 121.429 119.914 -0.243 0.000 2.637 32 V HA 0.180 4.319 4.120 0.033 0.000 0.296 32 V C 1.190 177.035 176.094 -0.415 0.000 1.046 32 V CA 0.254 62.246 62.300 -0.514 0.000 1.066 32 V CB 0.444 31.698 31.823 -0.947 0.000 0.968 32 V HN 1.125 nan 8.190 nan 0.000 0.483 33 H N 2.537 121.392 119.070 -0.358 0.000 2.615 33 H HA 0.482 5.057 4.556 0.033 0.000 0.275 33 H C 0.569 175.933 175.328 0.060 0.000 0.981 33 H CA 0.821 56.873 56.048 0.007 0.000 1.252 33 H CB 0.871 30.655 29.762 0.036 0.000 1.447 33 H HN 0.806 nan 8.280 nan 0.000 0.498 34 G N -0.054 108.592 108.800 -0.257 0.000 2.547 34 G HA2 0.354 4.334 3.960 0.033 0.000 0.291 34 G HA3 0.354 4.334 3.960 0.033 0.000 0.291 34 G C -2.157 172.663 174.900 -0.133 0.000 1.471 34 G CA -0.688 44.357 45.100 -0.091 0.000 0.798 34 G HN 0.166 nan 8.290 nan 0.000 0.504 35 L N 1.149 122.507 121.223 0.226 0.000 2.427 35 L HA 0.518 4.877 4.340 0.033 0.000 0.264 35 L C -1.410 175.811 176.870 0.586 0.000 0.989 35 L CA -0.745 54.272 54.840 0.296 0.000 0.865 35 L CB 0.892 43.029 42.059 0.131 0.000 1.209 35 L HN 0.564 nan 8.230 nan 0.000 0.430 36 W N 5.340 126.740 121.300 0.167 0.000 2.329 36 W HA 0.445 5.120 4.660 0.026 0.000 0.312 36 W C -2.356 174.188 176.519 0.040 0.000 1.054 36 W CA -3.364 54.012 57.345 0.052 0.000 1.245 36 W CB 0.793 30.194 29.460 -0.099 0.000 1.255 36 W HN 0.329 nan 8.180 nan 0.000 0.436 37 P HA 0.133 nan 4.420 nan 0.000 0.267 37 P C -0.170 177.056 177.300 -0.125 0.000 1.205 37 P CA 0.696 63.566 63.100 -0.384 0.000 0.765 37 P CB 0.911 32.268 31.700 -0.571 0.000 0.828 38 S N 2.588 118.154 115.700 -0.224 0.000 2.632 38 S HA 0.532 5.021 4.470 0.033 0.000 0.289 38 S C -0.697 173.846 174.600 -0.094 0.000 1.115 38 S CA -0.735 57.328 58.200 -0.229 0.000 0.889 38 S CB 1.305 64.124 63.200 -0.635 0.000 1.116 38 S HN 0.301 nan 8.310 nan 0.000 0.486 39 N N 1.149 119.918 118.700 0.116 0.000 2.361 39 N HA 0.380 5.140 4.740 0.033 0.000 0.302 39 N C 0.613 176.383 175.510 0.434 0.000 1.074 39 N CA -0.653 52.542 53.050 0.243 0.000 0.850 39 N CB 1.193 39.771 38.487 0.151 0.000 1.228 39 N HN 0.446 nan 8.380 nan 0.000 0.491 40 M N 0.274 120.105 119.600 0.386 0.000 2.229 40 M HA 0.048 4.548 4.480 0.033 0.000 0.264 40 M C 0.179 176.688 176.300 0.348 0.000 1.063 40 M CA 1.030 56.517 55.300 0.312 0.000 1.114 40 M CB -0.033 32.634 32.600 0.111 0.000 1.387 40 M HN 0.143 nan 8.290 nan 0.000 0.420 41 V N -0.083 119.966 119.914 0.225 0.000 2.487 41 V HA 0.714 4.854 4.120 0.033 0.000 0.298 41 V C 0.488 176.646 176.094 0.108 0.000 1.028 41 V CA -0.278 62.118 62.300 0.160 0.000 0.860 41 V CB 0.844 32.729 31.823 0.102 0.000 0.991 41 V HN 0.743 nan 8.190 nan 0.000 0.427 42 G N 6.894 115.730 108.800 0.061 0.000 2.725 42 G HA2 -0.091 3.889 3.960 0.033 0.000 0.220 42 G HA3 -0.091 3.889 3.960 0.033 0.000 0.220 42 G C -2.808 172.120 174.900 0.046 0.000 1.357 42 G CA -0.689 44.431 45.100 0.034 0.000 0.866 42 G HN 0.703 nan 8.290 nan 0.000 0.548 43 P HA 0.318 nan 4.420 nan 0.000 0.269 43 P C -0.295 177.030 177.300 0.041 0.000 1.215 43 P CA -0.237 62.883 63.100 0.033 0.000 0.780 43 P CB 0.383 32.087 31.700 0.007 0.000 0.898 44 D N 2.091 122.515 120.400 0.039 0.000 2.357 44 D HA 0.176 4.835 4.640 0.033 0.000 0.242 44 D C -1.818 174.469 176.300 -0.022 0.000 1.153 44 D CA -0.921 53.095 54.000 0.027 0.000 0.918 44 D CB -0.496 40.319 40.800 0.025 0.000 1.181 44 D HN 0.323 nan 8.370 nan 0.000 0.435 45 P HA 0.136 nan 4.420 nan 0.000 0.274 45 P C -0.731 176.490 177.300 -0.131 0.000 1.237 45 P CA -0.337 62.727 63.100 -0.059 0.000 0.793 45 P CB 0.987 32.669 31.700 -0.030 0.000 0.977 46 S N 0.711 116.309 115.700 -0.170 0.000 2.543 46 S HA 0.281 4.771 4.470 0.033 0.000 0.271 46 S C -0.927 173.525 174.600 -0.248 0.000 1.148 46 S CA -0.727 57.313 58.200 -0.267 0.000 0.914 46 S CB 0.436 63.479 63.200 -0.262 0.000 1.096 46 S HN 0.429 nan 8.310 nan 0.000 0.471 47 K N 1.593 121.805 120.400 -0.313 0.000 3.419 47 K HA -0.153 4.187 4.320 0.033 0.000 0.272 47 K C -0.381 176.084 176.600 -0.226 0.000 0.973 47 K CA 0.673 56.794 56.287 -0.275 0.000 0.749 47 K CB -2.632 29.738 32.500 -0.216 0.000 1.403 47 K HN 0.653 nan 8.250 nan 0.000 0.456 48 c N 0.725 119.175 118.600 -0.250 0.000 2.604 48 c HA 0.254 4.843 4.570 0.033 0.000 0.396 48 c C -1.395 172.580 174.090 -0.191 0.000 1.282 48 c CA -1.229 54.986 56.329 -0.191 0.000 2.292 48 c CB 0.079 42.483 42.510 -0.177 0.000 2.633 48 c HN 0.379 nan 8.230 nan 0.000 0.620 49 P HA 0.165 nan 4.420 nan 0.000 0.264 49 P C -0.049 177.168 177.300 -0.137 0.000 1.193 49 P CA 0.247 63.273 63.100 -0.122 0.000 0.763 49 P CB 0.112 31.755 31.700 -0.095 0.000 0.810 50 I N 0.157 120.661 120.570 -0.110 0.000 2.945 50 I HA 0.264 4.454 4.170 0.033 0.000 0.292 50 I C 0.669 176.740 176.117 -0.075 0.000 1.093 50 I CA -0.220 61.043 61.300 -0.061 0.000 1.336 50 I CB 0.769 38.798 38.000 0.048 0.000 1.435 50 I HN 0.052 nan 8.210 nan 0.000 0.593 51 K N 1.600 121.960 120.400 -0.067 0.000 2.402 51 K HA 0.277 4.616 4.320 0.033 0.000 0.204 51 K C -1.185 175.408 176.600 -0.012 0.000 1.056 51 K CA -0.128 56.075 56.287 -0.140 0.000 1.069 51 K CB -0.066 32.162 32.500 -0.453 0.000 0.888 51 K HN 0.927 nan 8.250 nan 0.000 0.546 52 N N -0.837 117.909 118.700 0.077 0.000 3.127 52 N HA 0.330 5.089 4.740 0.033 0.000 0.239 52 N C -1.412 174.165 175.510 0.112 0.000 1.407 52 N CA -0.674 52.426 53.050 0.084 0.000 0.891 52 N CB 0.968 39.509 38.487 0.090 0.000 1.447 52 N HN -0.163 nan 8.380 nan 0.000 0.507 53 I N 0.131 120.743 120.570 0.070 0.000 2.478 53 I HA 0.528 4.718 4.170 0.033 0.000 0.287 53 I C -0.715 175.413 176.117 0.018 0.000 1.042 53 I CA -0.713 60.626 61.300 0.065 0.000 1.067 53 I CB 1.489 39.526 38.000 0.061 0.000 1.233 53 I HN 0.317 nan 8.210 nan 0.000 0.431 54 R N 4.721 125.208 120.500 -0.021 0.000 2.837 54 R HA 0.596 4.956 4.340 0.033 0.000 0.271 54 R C -1.078 175.202 176.300 -0.035 0.000 0.993 54 R CA -1.084 54.991 56.100 -0.041 0.000 0.931 54 R CB 2.472 32.720 30.300 -0.087 0.000 1.206 54 R HN 0.494 nan 8.270 nan 0.000 0.474 55 K N 2.012 122.401 120.400 -0.019 0.000 2.182 55 K HA 0.436 4.776 4.320 0.033 0.000 0.262 55 K C -0.084 176.507 176.600 -0.015 0.000 0.957 55 K CA -0.686 55.598 56.287 -0.006 0.000 0.842 55 K CB 1.959 34.461 32.500 0.004 0.000 1.099 55 K HN 0.225 nan 8.250 nan 0.000 0.438 56 R N 1.840 122.333 120.500 -0.011 0.000 2.441 56 R HA 0.124 4.483 4.340 0.033 0.000 0.284 56 R C 0.150 176.437 176.300 -0.022 0.000 1.070 56 R CA -0.543 55.540 56.100 -0.029 0.000 1.047 56 R CB 0.658 30.918 30.300 -0.067 0.000 1.016 56 R HN 0.469 nan 8.270 nan 0.000 0.477 57 E N 2.124 122.307 120.200 -0.029 0.000 2.318 57 E HA 0.058 4.428 4.350 0.033 0.000 0.265 57 E C 0.655 177.244 176.600 -0.019 0.000 1.069 57 E CA -0.356 56.033 56.400 -0.018 0.000 0.893 57 E CB 0.893 30.583 29.700 -0.017 0.000 1.076 57 E HN 0.350 nan 8.360 nan 0.000 0.414 58 K N 0.876 121.275 120.400 -0.002 0.000 2.057 58 K HA -0.143 4.196 4.320 0.033 0.000 0.207 58 K C 1.922 178.534 176.600 0.019 0.000 1.049 58 K CA 0.652 56.949 56.287 0.016 0.000 0.931 58 K CB -0.306 32.204 32.500 0.016 0.000 0.714 58 K HN 0.279 nan 8.250 nan 0.000 0.440 59 L N 1.485 122.706 121.223 -0.004 0.000 2.079 59 L HA -0.153 4.207 4.340 0.033 0.000 0.210 59 L C 2.192 179.071 176.870 0.014 0.000 1.081 59 L CA 1.262 56.103 54.840 0.001 0.000 0.752 59 L CB -0.589 41.458 42.059 -0.021 0.000 0.896 59 L HN 0.068 nan 8.230 nan 0.000 0.433 60 L N -0.293 120.907 121.223 -0.039 0.000 2.017 60 L HA -0.186 4.174 4.340 0.033 0.000 0.208 60 L C 2.355 179.103 176.870 -0.204 0.000 1.073 60 L CA 1.841 56.618 54.840 -0.106 0.000 0.745 60 L CB -0.768 41.217 42.059 -0.124 0.000 0.894 60 L HN 0.392 nan 8.230 nan 0.000 0.432 61 E N -1.416 118.668 120.200 -0.193 0.000 2.153 61 E HA -0.275 4.094 4.350 0.033 0.000 0.194 61 E C 2.071 178.620 176.600 -0.085 0.000 0.988 61 E CA 1.100 57.344 56.400 -0.261 0.000 0.811 61 E CB -0.334 29.355 29.700 -0.018 0.000 0.746 61 E HN 0.638 nan 8.360 nan 0.000 0.466 62 H N 1.109 120.141 119.070 -0.063 0.000 2.389 62 H HA -0.086 4.489 4.556 0.031 0.000 0.299 62 H C 1.792 177.109 175.328 -0.018 0.000 1.081 62 H CA 1.511 57.556 56.048 -0.005 0.000 1.345 62 H CB 0.371 30.132 29.762 -0.002 0.000 1.393 62 H HN 0.234 nan 8.280 nan 0.000 0.520 63 Q N 0.164 119.965 119.800 0.002 0.000 2.083 63 Q HA -0.053 4.306 4.340 0.033 0.000 0.198 63 Q C 2.767 178.704 176.000 -0.105 0.000 0.969 63 Q CA 1.079 56.857 55.803 -0.042 0.000 0.838 63 Q CB 0.182 28.914 28.738 -0.009 0.000 0.900 63 Q HN 0.436 nan 8.270 nan 0.000 0.436 64 L N 0.620 121.704 121.223 -0.231 0.000 2.201 64 L HA -0.166 4.194 4.340 0.033 0.000 0.212 64 L C 1.998 178.931 176.870 0.104 0.000 1.105 64 L CA 0.931 55.606 54.840 -0.274 0.000 0.775 64 L CB -0.325 41.030 42.059 -1.172 0.000 0.913 64 L HN 0.258 nan 8.230 nan 0.000 0.440 65 E N 0.340 120.616 120.200 0.127 0.000 2.160 65 E HA -0.211 4.159 4.350 0.033 0.000 0.195 65 E C 2.161 178.818 176.600 0.094 0.000 0.991 65 E CA 1.170 57.702 56.400 0.220 0.000 0.810 65 E CB 0.009 29.753 29.700 0.072 0.000 0.742 65 E HN 0.550 nan 8.360 nan 0.000 0.466 66 I N -0.204 120.367 120.570 0.000 0.000 2.731 66 I HA -0.099 4.090 4.170 0.033 0.000 0.260 66 I C 1.988 178.105 176.117 0.000 0.000 1.138 66 I CA 0.647 61.941 61.300 -0.010 0.000 1.461 66 I CB 0.216 38.187 38.000 -0.049 0.000 1.128 66 I HN 0.043 nan 8.210 nan 0.000 0.438 67 I N -1.312 119.243 120.570 -0.026 0.000 3.462 67 I HA -0.055 4.135 4.170 0.033 0.000 0.290 67 I C 0.616 176.711 176.117 -0.037 0.000 1.236 67 I CA 0.335 61.504 61.300 -0.219 0.000 1.418 67 I CB 0.692 38.517 38.000 -0.293 0.000 1.102 67 I HN 0.317 nan 8.210 nan 0.000 0.441 68 W N 4.092 125.408 121.300 0.028 0.000 1.139 68 W HA 0.347 5.022 4.660 0.025 0.000 0.302 68 W C -2.894 173.942 176.519 0.527 0.000 0.847 68 W CA -2.633 54.870 57.345 0.263 0.000 1.982 68 W CB 0.327 29.961 29.460 0.290 0.000 1.803 68 W HN -0.156 nan 8.180 nan 0.000 0.492 69 P HA 0.011 nan 4.420 nan 0.000 0.274 69 P C -0.017 177.311 177.300 0.046 0.000 1.231 69 P CA -0.112 63.157 63.100 0.282 0.000 0.790 69 P CB 1.015 32.775 31.700 0.100 0.000 0.951 70 N N 1.940 120.332 118.700 -0.514 0.000 2.415 70 N HA 0.028 4.788 4.740 0.033 0.000 0.250 70 N C 1.117 176.393 175.510 -0.391 0.000 1.127 70 N CA -0.177 52.275 53.050 -0.996 0.000 0.945 70 N CB 0.116 37.853 38.487 -1.249 0.000 1.196 70 N HN 0.139 nan 8.380 nan 0.000 0.499 71 V N 2.208 121.954 119.914 -0.280 0.000 2.759 71 V HA -0.077 4.063 4.120 0.033 0.000 0.256 71 V C 1.417 177.256 176.094 -0.425 0.000 1.080 71 V CA 1.199 63.298 62.300 -0.336 0.000 1.101 71 V CB -1.135 30.444 31.823 -0.407 0.000 0.698 71 V HN 0.377 nan 8.190 nan 0.000 0.477 72 F N 0.940 120.800 119.950 -0.150 0.000 2.293 72 F HA 0.292 4.838 4.527 0.031 0.000 0.297 72 F C 1.022 176.747 175.800 -0.125 0.000 1.089 72 F CA 1.183 59.116 58.000 -0.111 0.000 1.377 72 F CB 0.213 39.160 39.000 -0.088 0.000 1.051 72 F HN 0.329 nan 8.300 nan 0.000 0.511 73 D N -0.879 119.507 120.400 -0.022 0.000 2.300 73 D HA 0.086 4.746 4.640 0.033 0.000 0.218 73 D C 0.653 176.860 176.300 -0.155 0.000 1.326 73 D CA -0.313 53.646 54.000 -0.069 0.000 0.942 73 D CB 0.695 41.475 40.800 -0.034 0.000 1.495 73 D HN 0.217 nan 8.370 nan 0.000 0.545 74 R N 1.118 121.528 120.500 -0.150 0.000 2.193 74 R HA -0.106 4.254 4.340 0.033 0.000 0.229 74 R C 1.229 177.424 176.300 -0.176 0.000 1.110 74 R CA 1.860 57.852 56.100 -0.180 0.000 0.988 74 R CB -0.730 29.501 30.300 -0.115 0.000 0.871 74 R HN 0.326 nan 8.270 nan 0.000 0.458 75 T N -1.331 113.147 114.554 -0.126 0.000 3.051 75 T HA 0.016 4.385 4.350 0.033 0.000 0.269 75 T C 1.278 175.897 174.700 -0.134 0.000 1.127 75 T CA 0.791 62.828 62.100 -0.106 0.000 1.107 75 T CB 0.002 68.831 68.868 -0.066 0.000 0.898 75 T HN 0.392 nan 8.240 nan 0.000 0.517 76 K N 0.520 120.812 120.400 -0.179 0.000 2.372 76 K HA 0.249 4.588 4.320 0.033 0.000 0.200 76 K C 1.343 177.763 176.600 -0.301 0.000 1.022 76 K CA -0.308 55.872 56.287 -0.179 0.000 1.125 76 K CB 0.123 32.543 32.500 -0.133 0.000 0.855 76 K HN 0.146 nan 8.250 nan 0.000 0.524 77 N N 2.022 120.436 118.700 -0.476 0.000 2.061 77 N HA -0.182 4.578 4.740 0.033 0.000 0.193 77 N C 1.313 176.254 175.510 -0.948 0.000 1.030 77 N CA 1.318 53.794 53.050 -0.957 0.000 0.856 77 N CB -0.203 37.542 38.487 -1.237 0.000 1.023 77 N HN 0.228 nan 8.380 nan 0.000 0.424 78 N N 0.657 119.093 118.700 -0.441 0.000 2.120 78 N HA -0.103 4.656 4.740 0.033 0.000 0.188 78 N C 1.768 177.264 175.510 -0.024 0.000 1.024 78 N CA 0.430 53.414 53.050 -0.110 0.000 0.852 78 N CB -0.496 38.004 38.487 0.022 0.000 1.003 78 N HN 0.185 nan 8.380 nan 0.000 0.424 79 L N 0.281 121.481 121.223 -0.039 0.000 2.141 79 L HA 0.005 4.365 4.340 0.033 0.000 0.209 79 L C 2.015 178.916 176.870 0.053 0.000 1.094 79 L CA 1.127 55.980 54.840 0.023 0.000 0.763 79 L CB -0.729 41.338 42.059 0.014 0.000 0.908 79 L HN 0.054 nan 8.230 nan 0.000 0.437 80 F N -1.003 118.824 119.950 -0.206 0.000 2.102 80 F HA -0.244 4.304 4.527 0.036 0.000 0.298 80 F C 1.863 177.586 175.800 -0.129 0.000 1.105 80 F CA 1.736 59.611 58.000 -0.208 0.000 1.239 80 F CB -0.466 38.309 39.000 -0.376 0.000 0.991 80 F HN 0.119 nan 8.300 nan 0.000 0.474 81 W N 1.185 122.419 121.300 -0.111 0.000 2.388 81 W HA -0.132 4.550 4.660 0.038 0.000 0.294 81 W C 2.253 178.810 176.519 0.063 0.000 1.212 81 W CA 1.182 58.359 57.345 -0.281 0.000 1.271 81 W CB -1.455 27.734 29.460 -0.453 0.000 1.126 81 W HN 0.116 nan 8.180 nan 0.000 0.535 82 D N 0.157 120.729 120.400 0.286 0.000 2.123 82 D HA -0.168 4.492 4.640 0.033 0.000 0.196 82 D C 1.954 178.400 176.300 0.244 0.000 0.992 82 D CA 1.685 55.865 54.000 0.301 0.000 0.833 82 D CB -0.276 40.638 40.800 0.190 0.000 0.954 82 D HN 0.194 nan 8.370 nan 0.000 0.455 83 K N 0.418 120.888 120.400 0.117 0.000 2.097 83 K HA -0.077 4.262 4.320 0.033 0.000 0.205 83 K C 1.944 178.570 176.600 0.044 0.000 1.050 83 K CA 0.670 56.982 56.287 0.041 0.000 0.938 83 K CB 0.101 32.607 32.500 0.010 0.000 0.718 83 K HN 0.094 nan 8.250 nan 0.000 0.442 84 E N 0.499 120.753 120.200 0.090 0.000 2.077 84 E HA -0.213 4.157 4.350 0.033 0.000 0.193 84 E C 1.634 178.399 176.600 0.274 0.000 0.989 84 E CA 0.885 57.431 56.400 0.242 0.000 0.800 84 E CB -0.243 29.560 29.700 0.171 0.000 0.746 84 E HN 0.522 nan 8.360 nan 0.000 0.452 85 W N 0.768 122.137 121.300 0.115 0.000 2.378 85 W HA -0.184 4.485 4.660 0.015 0.000 0.313 85 W C 1.648 178.066 176.519 -0.168 0.000 1.197 85 W CA 0.897 58.163 57.345 -0.131 0.000 1.304 85 W CB -0.125 29.349 29.460 0.024 0.000 1.148 85 W HN 0.016 nan 8.180 nan 0.000 0.494 86 M N 1.142 120.542 119.600 -0.333 0.000 2.117 86 M HA -0.180 4.319 4.480 0.033 0.000 0.262 86 M C 2.087 178.094 176.300 -0.488 0.000 1.065 86 M CA 1.808 56.809 55.300 -0.499 0.000 1.114 86 M CB -1.517 30.973 32.600 -0.184 0.000 1.361 86 M HN 0.054 nan 8.290 nan 0.000 0.408 87 K N -1.406 118.757 120.400 -0.395 0.000 2.116 87 K HA -0.117 4.222 4.320 0.033 0.000 0.203 87 K C 1.820 177.995 176.600 -0.707 0.000 1.052 87 K CA 1.005 56.965 56.287 -0.546 0.000 0.952 87 K CB 0.269 32.395 32.500 -0.622 0.000 0.729 87 K HN 0.371 nan 8.250 nan 0.000 0.446 88 H N -2.047 116.837 119.070 -0.310 0.000 2.373 88 H HA 0.151 4.725 4.556 0.030 0.000 0.290 88 H C 1.993 177.042 175.328 -0.465 0.000 0.989 88 H CA 0.853 56.736 56.048 -0.275 0.000 1.250 88 H CB -0.305 29.462 29.762 0.009 0.000 1.477 88 H HN 0.305 nan 8.280 nan 0.000 0.551 89 G N 1.481 109.831 108.800 -0.750 0.000 2.469 89 G HA2 -0.309 3.671 3.960 0.033 0.000 0.219 89 G HA3 -0.309 3.671 3.960 0.033 0.000 0.219 89 G C 1.894 176.204 174.900 -0.984 0.000 1.150 89 G CA 1.838 46.105 45.100 -1.388 0.000 0.763 89 G HN 0.497 nan 8.290 nan 0.000 0.561 90 S N -0.621 114.251 115.700 -1.380 0.000 2.465 90 S HA -0.124 4.366 4.470 0.033 0.000 0.241 90 S C 1.880 176.202 174.600 -0.464 0.000 1.000 90 S CA 1.267 58.806 58.200 -1.102 0.000 0.964 90 S CB -0.687 61.907 63.200 -1.010 0.000 0.763 90 S HN 0.322 nan 8.310 nan 0.000 0.512 91 c N 1.404 119.779 118.600 -0.374 0.000 2.697 91 c HA 0.501 5.091 4.570 0.033 0.000 0.267 91 c C 2.085 176.071 174.090 -0.173 0.000 1.278 91 c CA -0.317 55.890 56.329 -0.202 0.000 1.708 91 c CB -1.261 41.137 42.510 -0.187 0.000 1.860 91 c HN 0.751 nan 8.230 nan 0.000 0.589 92 G N -1.433 107.266 108.800 -0.170 0.000 3.502 92 G HA2 0.188 4.167 3.960 0.033 0.000 0.267 92 G HA3 0.188 4.167 3.960 0.033 0.000 0.267 92 G C -0.007 174.998 174.900 0.174 0.000 1.090 92 G CA -0.005 44.964 45.100 -0.219 0.000 0.795 92 G HN 0.509 nan 8.290 nan 0.000 0.535 93 Y N 2.227 122.600 120.300 0.121 0.000 2.397 93 Y HA 0.279 4.902 4.550 0.121 0.000 0.335 93 Y C -0.763 175.264 175.900 0.212 0.000 1.213 93 Y CA -1.370 56.833 58.100 0.170 0.000 1.391 93 Y CB 1.645 40.176 38.460 0.117 0.000 1.293 93 Y HN 0.050 nan 8.280 nan 0.000 0.557 94 P HA 0.031 nan 4.420 nan 0.000 0.261 94 P C 0.903 178.102 177.300 -0.168 0.000 1.268 94 P CA 0.581 63.331 63.100 -0.582 0.000 0.833 94 P CB 0.428 31.749 31.700 -0.631 0.000 1.231 95 T N 0.897 115.519 114.554 0.112 0.000 2.699 95 T HA -0.064 4.306 4.350 0.033 0.000 0.268 95 T C 1.081 175.931 174.700 0.251 0.000 1.036 95 T CA 0.954 63.182 62.100 0.214 0.000 1.147 95 T CB -0.246 68.858 68.868 0.393 0.000 0.862 95 T HN 0.022 nan 8.240 nan 0.000 0.446 96 I N 1.978 122.709 120.570 0.268 0.000 2.307 96 I HA 0.225 4.414 4.170 0.033 0.000 0.289 96 I C 0.966 177.316 176.117 0.389 0.000 1.021 96 I CA -0.661 60.838 61.300 0.332 0.000 1.224 96 I CB 1.074 39.262 38.000 0.313 0.000 1.376 96 I HN 0.107 nan 8.210 nan 0.000 0.470 97 D N 5.181 125.888 120.400 0.511 0.000 2.183 97 D HA -0.058 4.601 4.640 0.033 0.000 0.205 97 D C 0.303 176.840 176.300 0.395 0.000 0.962 97 D CA 1.051 55.187 54.000 0.227 0.000 0.849 97 D CB 0.565 41.325 40.800 -0.067 0.000 0.978 97 D HN 0.804 nan 8.370 nan 0.000 0.488 98 N N -2.199 116.675 118.700 0.289 0.000 3.261 98 N HA 0.019 4.779 4.740 0.033 0.000 0.248 98 N C 0.086 175.294 175.510 -0.502 0.000 1.498 98 N CA -0.708 52.358 53.050 0.027 0.000 0.884 98 N CB 0.653 39.149 38.487 0.016 0.000 1.428 98 N HN -0.178 nan 8.380 nan 0.000 0.517 99 E N -0.244 119.241 120.200 -1.193 0.000 2.058 99 E HA -0.250 4.120 4.350 0.033 0.000 0.194 99 E C 0.609 176.962 176.600 -0.411 0.000 0.997 99 E CA 1.638 57.157 56.400 -1.468 0.000 0.801 99 E CB -0.166 28.698 29.700 -1.394 0.000 0.746 99 E HN 0.517 nan 8.360 nan 0.000 0.450 100 N N -0.174 118.414 118.700 -0.186 0.000 2.120 100 N HA -0.187 4.572 4.740 0.033 0.000 0.188 100 N C 1.830 177.384 175.510 0.073 0.000 1.024 100 N CA 1.372 54.432 53.050 0.016 0.000 0.852 100 N CB -0.557 37.930 38.487 -0.000 0.000 1.003 100 N HN 0.336 nan 8.380 nan 0.000 0.424 101 H N -0.018 119.024 119.070 -0.047 0.000 2.387 101 H HA -0.128 4.410 4.556 -0.030 0.000 0.299 101 H C 1.920 177.266 175.328 0.030 0.000 1.090 101 H CA 1.394 57.439 56.048 -0.006 0.000 1.332 101 H CB -0.409 29.355 29.762 0.004 0.000 1.386 101 H HN 0.231 nan 8.280 nan 0.000 0.516 102 Y N -0.011 120.171 120.300 -0.196 0.000 2.128 102 Y HA -0.219 4.342 4.550 0.018 0.000 0.284 102 Y C 1.657 177.392 175.900 -0.275 0.000 1.154 102 Y CA 1.859 59.798 58.100 -0.267 0.000 1.149 102 Y CB -0.880 37.441 38.460 -0.231 0.000 0.976 102 Y HN 0.195 nan 8.280 nan 0.000 0.505 103 F N 0.617 120.505 119.950 -0.103 0.000 2.206 103 F HA -0.069 4.483 4.527 0.042 0.000 0.298 103 F C 2.327 178.025 175.800 -0.169 0.000 1.090 103 F CA 1.592 59.476 58.000 -0.195 0.000 1.323 103 F CB -0.766 38.116 39.000 -0.197 0.000 1.028 103 F HN 0.087 nan 8.300 nan 0.000 0.492 104 E N -0.556 119.659 120.200 0.026 0.000 2.153 104 E HA -0.156 4.213 4.350 0.033 0.000 0.194 104 E C 2.099 178.631 176.600 -0.113 0.000 0.988 104 E CA 1.700 58.089 56.400 -0.018 0.000 0.811 104 E CB -0.305 29.412 29.700 0.028 0.000 0.746 104 E HN 0.276 nan 8.360 nan 0.000 0.466 105 T N 0.485 114.891 114.554 -0.248 0.000 2.777 105 T HA -0.119 4.250 4.350 0.033 0.000 0.266 105 T C 2.050 176.541 174.700 -0.349 0.000 1.040 105 T CA 0.922 62.813 62.100 -0.348 0.000 1.141 105 T CB -0.149 68.422 68.868 -0.495 0.000 0.868 105 T HN -0.016 nan 8.240 nan 0.000 0.444 106 V N 1.326 121.036 119.914 -0.341 0.000 2.343 106 V HA -0.140 4.000 4.120 0.033 0.000 0.247 106 V C 2.341 178.365 176.094 -0.117 0.000 1.051 106 V CA 1.467 63.576 62.300 -0.318 0.000 1.036 106 V CB -0.558 31.170 31.823 -0.159 0.000 0.654 106 V HN 0.486 nan 8.190 nan 0.000 0.451 107 I N -0.410 120.137 120.570 -0.038 0.000 2.286 107 I HA -0.259 3.931 4.170 0.033 0.000 0.248 107 I C 2.547 178.684 176.117 0.033 0.000 1.115 107 I CA 1.654 62.975 61.300 0.035 0.000 1.392 107 I CB -0.361 37.651 38.000 0.021 0.000 1.065 107 I HN 0.245 nan 8.210 nan 0.000 0.418 108 K N 0.813 121.184 120.400 -0.048 0.000 2.057 108 K HA -0.174 4.165 4.320 0.033 0.000 0.207 108 K C 2.201 178.756 176.600 -0.075 0.000 1.049 108 K CA 1.514 57.764 56.287 -0.062 0.000 0.931 108 K CB -0.006 32.432 32.500 -0.104 0.000 0.714 108 K HN 0.193 nan 8.250 nan 0.000 0.440 109 M N -0.974 118.529 119.600 -0.162 0.000 2.099 109 M HA -0.171 4.329 4.480 0.033 0.000 0.262 109 M C 2.054 178.402 176.300 0.079 0.000 1.067 109 M CA 1.567 56.761 55.300 -0.176 0.000 1.124 109 M CB -0.398 31.835 32.600 -0.611 0.000 1.353 109 M HN 0.181 nan 8.290 nan 0.000 0.410 110 Y N 0.827 121.166 120.300 0.066 0.000 2.200 110 Y HA -0.221 4.347 4.550 0.029 0.000 0.290 110 Y C 1.978 177.927 175.900 0.082 0.000 1.137 110 Y CA 1.433 59.634 58.100 0.169 0.000 1.163 110 Y CB 0.277 38.853 38.460 0.192 0.000 0.988 110 Y HN 0.060 nan 8.280 nan 0.000 0.518 111 I N -1.757 118.943 120.570 0.217 0.000 3.025 111 I HA -0.132 4.057 4.170 0.033 0.000 0.236 111 I C 2.531 178.673 176.117 0.041 0.000 1.063 111 I CA 1.342 62.714 61.300 0.120 0.000 1.476 111 I CB -1.498 36.592 38.000 0.150 0.000 1.331 111 I HN 0.132 nan 8.210 nan 0.000 0.457 112 S N 1.077 116.796 115.700 0.031 0.000 2.370 112 S HA -0.180 4.310 4.470 0.033 0.000 0.226 112 S C 1.671 176.265 174.600 -0.009 0.000 1.033 112 S CA 1.530 59.733 58.200 0.004 0.000 1.011 112 S CB -0.149 63.046 63.200 -0.010 0.000 0.852 112 S HN 0.337 nan 8.310 nan 0.000 0.457 113 K N 0.305 120.696 120.400 -0.015 0.000 2.458 113 K HA 0.133 4.472 4.320 0.033 0.000 0.194 113 K C -0.170 176.437 176.600 0.011 0.000 1.024 113 K CA -0.015 56.263 56.287 -0.015 0.000 1.108 113 K CB 0.260 32.731 32.500 -0.049 0.000 0.846 113 K HN 0.132 nan 8.250 nan 0.000 0.518 114 K N 0.451 120.845 120.400 -0.011 0.000 3.071 114 K HA -0.225 4.115 4.320 0.033 0.000 0.265 114 K C 0.095 176.661 176.600 -0.058 0.000 1.060 114 K CA 0.849 57.109 56.287 -0.045 0.000 0.767 114 K CB -2.273 30.211 32.500 -0.027 0.000 1.241 114 K HN 0.490 nan 8.250 nan 0.000 0.486 115 Q N 0.104 119.887 119.800 -0.029 0.000 2.320 115 Q HA 0.026 4.386 4.340 0.033 0.000 0.201 115 Q C 0.493 176.379 176.000 -0.190 0.000 0.910 115 Q CA -0.296 55.519 55.803 0.020 0.000 0.946 115 Q CB 0.112 29.021 28.738 0.286 0.000 1.062 115 Q HN 0.265 nan 8.270 nan 0.000 0.503 116 N N 1.041 119.437 118.700 -0.507 0.000 2.417 116 N HA -0.072 4.687 4.740 0.033 0.000 0.272 116 N C 0.724 176.006 175.510 -0.381 0.000 1.304 116 N CA 0.237 52.783 53.050 -0.839 0.000 0.906 116 N CB 0.991 38.911 38.487 -0.946 0.000 1.135 116 N HN -0.095 nan 8.380 nan 0.000 0.483 117 V N 3.288 123.003 119.914 -0.330 0.000 2.490 117 V HA -0.197 3.942 4.120 0.033 0.000 0.250 117 V C 2.128 178.006 176.094 -0.360 0.000 1.061 117 V CA 1.657 63.684 62.300 -0.455 0.000 1.064 117 V CB -0.546 30.787 31.823 -0.817 0.000 0.670 117 V HN 0.670 nan 8.190 nan 0.000 0.461 118 S N -0.677 114.968 115.700 -0.091 0.000 2.382 118 S HA -0.228 4.261 4.470 0.033 0.000 0.228 118 S C 2.116 176.710 174.600 -0.009 0.000 1.027 118 S CA 1.701 59.953 58.200 0.087 0.000 0.991 118 S CB -0.324 63.018 63.200 0.236 0.000 0.823 118 S HN 0.565 nan 8.310 nan 0.000 0.469 119 R N 0.794 121.247 120.500 -0.078 0.000 2.073 119 R HA 0.055 4.415 4.340 0.033 0.000 0.229 119 R C 2.156 178.398 176.300 -0.097 0.000 1.120 119 R CA 1.094 57.147 56.100 -0.077 0.000 0.967 119 R CB -0.318 29.919 30.300 -0.105 0.000 0.862 119 R HN 0.372 nan 8.270 nan 0.000 0.436 120 I N 1.034 121.513 120.570 -0.151 0.000 2.208 120 I HA -0.326 3.863 4.170 0.033 0.000 0.245 120 I C 2.222 178.251 176.117 -0.147 0.000 1.097 120 I CA 1.294 62.499 61.300 -0.158 0.000 1.363 120 I CB -0.270 37.601 38.000 -0.214 0.000 1.051 120 I HN 0.242 nan 8.210 nan 0.000 0.413 121 L N -0.197 120.923 121.223 -0.171 0.000 2.056 121 L HA -0.209 4.151 4.340 0.033 0.000 0.207 121 L C 2.774 179.617 176.870 -0.045 0.000 1.078 121 L CA 1.417 56.176 54.840 -0.135 0.000 0.749 121 L CB -0.576 41.375 42.059 -0.181 0.000 0.901 121 L HN 0.246 nan 8.230 nan 0.000 0.433 122 S N -0.001 115.689 115.700 -0.016 0.000 2.382 122 S HA -0.205 4.285 4.470 0.033 0.000 0.228 122 S C 1.964 176.556 174.600 -0.013 0.000 1.027 122 S CA 1.388 59.593 58.200 0.008 0.000 0.991 122 S CB -0.055 63.156 63.200 0.018 0.000 0.823 122 S HN 0.322 nan 8.310 nan 0.000 0.469 123 K N 0.668 121.048 120.400 -0.034 0.000 2.209 123 K HA 0.067 4.406 4.320 0.033 0.000 0.204 123 K C 1.671 178.250 176.600 -0.035 0.000 1.048 123 K CA 1.077 57.343 56.287 -0.034 0.000 0.940 123 K CB -0.198 32.275 32.500 -0.045 0.000 0.729 123 K HN 0.407 nan 8.250 nan 0.000 0.451 124 A N 0.982 123.777 122.820 -0.043 0.000 2.370 124 A HA 0.068 4.408 4.320 0.033 0.000 0.238 124 A C -0.170 177.399 177.584 -0.024 0.000 1.289 124 A CA -0.003 52.009 52.037 -0.041 0.000 0.885 124 A CB -0.314 18.649 19.000 -0.062 0.000 0.961 124 A HN 0.295 nan 8.150 nan 0.000 0.499 125 K N -1.329 119.064 120.400 -0.012 0.000 3.339 125 K HA -0.152 4.188 4.320 0.033 0.000 0.299 125 K C -0.604 176.005 176.600 0.016 0.000 1.270 125 K CA 1.079 57.366 56.287 0.000 0.000 0.875 125 K CB -2.000 30.498 32.500 -0.004 0.000 1.298 125 K HN 0.558 nan 8.250 nan 0.000 0.485 126 I N 1.983 122.571 120.570 0.030 0.000 2.390 126 I HA 0.168 4.357 4.170 0.033 0.000 0.283 126 I C 0.325 176.539 176.117 0.161 0.000 1.016 126 I CA -0.623 60.728 61.300 0.086 0.000 1.151 126 I CB 1.039 39.075 38.000 0.060 0.000 1.293 126 I HN 0.036 nan 8.210 nan 0.000 0.458 127 E N 7.741 128.005 120.200 0.107 0.000 2.232 127 E HA 0.381 4.750 4.350 0.033 0.000 0.264 127 E C -2.294 174.216 176.600 -0.150 0.000 0.973 127 E CA -2.006 54.425 56.400 0.051 0.000 0.849 127 E CB 1.326 31.028 29.700 0.003 0.000 1.198 127 E HN 0.239 nan 8.360 nan 0.000 0.407 128 P HA 0.156 nan 4.420 nan 0.000 0.230 128 P C -0.428 176.665 177.300 -0.345 0.000 1.791 128 P CA 0.062 62.699 63.100 -0.772 0.000 1.020 128 P CB -0.006 31.418 31.700 -0.461 0.000 1.977 129 D N 0.972 121.208 120.400 -0.274 0.000 2.339 129 D HA 0.100 4.759 4.640 0.033 0.000 0.217 129 D C 1.633 177.871 176.300 -0.104 0.000 1.050 129 D CA 0.444 54.365 54.000 -0.132 0.000 0.856 129 D CB -0.031 40.721 40.800 -0.079 0.000 0.922 129 D HN 0.362 nan 8.370 nan 0.000 0.518 130 G N 1.659 110.377 108.800 -0.138 0.000 2.198 130 G HA2 -0.310 3.669 3.960 0.033 0.000 0.257 130 G HA3 -0.310 3.669 3.960 0.033 0.000 0.257 130 G C 0.183 175.067 174.900 -0.027 0.000 1.042 130 G CA 0.067 45.130 45.100 -0.062 0.000 0.791 130 G HN 0.270 nan 8.290 nan 0.000 0.502 131 K N -0.197 120.189 120.400 -0.024 0.000 2.087 131 K HA 0.479 4.819 4.320 0.033 0.000 0.255 131 K C 0.508 177.123 176.600 0.026 0.000 0.988 131 K CA -0.632 55.657 56.287 0.003 0.000 0.915 131 K CB 1.184 33.687 32.500 0.005 0.000 1.043 131 K HN 0.128 nan 8.250 nan 0.000 0.457 132 K N 2.382 122.796 120.400 0.023 0.000 2.276 132 K HA 0.222 4.561 4.320 0.033 0.000 0.283 132 K C -0.240 176.376 176.600 0.027 0.000 1.044 132 K CA -0.119 56.185 56.287 0.028 0.000 0.944 132 K CB 0.944 33.456 32.500 0.021 0.000 1.012 132 K HN 0.379 nan 8.250 nan 0.000 0.472 133 R N 0.911 121.429 120.500 0.030 0.000 2.854 133 R HA 0.476 4.836 4.340 0.033 0.000 0.271 133 R C -0.919 175.384 176.300 0.005 0.000 0.994 133 R CA -1.037 55.076 56.100 0.021 0.000 0.945 133 R CB 1.837 32.157 30.300 0.034 0.000 1.194 133 R HN 0.602 nan 8.270 nan 0.000 0.476 134 A N 1.738 124.556 122.820 -0.004 0.000 2.401 134 A HA 0.122 4.462 4.320 0.033 0.000 0.259 134 A C 1.006 178.573 177.584 -0.029 0.000 1.103 134 A CA -0.379 51.650 52.037 -0.013 0.000 0.789 134 A CB 0.356 19.348 19.000 -0.012 0.000 1.035 134 A HN 0.787 nan 8.150 nan 0.000 0.491 135 L N 2.878 124.078 121.223 -0.040 0.000 2.042 135 L HA -0.164 4.196 4.340 0.033 0.000 0.210 135 L C 1.928 178.761 176.870 -0.062 0.000 1.076 135 L CA 2.124 56.927 54.840 -0.062 0.000 0.749 135 L CB -0.643 41.370 42.059 -0.078 0.000 0.893 135 L HN 0.727 nan 8.230 nan 0.000 0.432 136 L N -0.502 120.692 121.223 -0.047 0.000 2.131 136 L HA -0.175 4.184 4.340 0.033 0.000 0.210 136 L C 1.991 178.829 176.870 -0.054 0.000 1.092 136 L CA 1.711 56.522 54.840 -0.047 0.000 0.759 136 L CB -0.966 41.074 42.059 -0.033 0.000 0.903 136 L HN 0.345 nan 8.230 nan 0.000 0.435 137 D N -0.589 119.782 120.400 -0.048 0.000 2.144 137 D HA -0.130 4.530 4.640 0.033 0.000 0.200 137 D C 2.331 178.587 176.300 -0.074 0.000 0.978 137 D CA 1.479 55.449 54.000 -0.051 0.000 0.833 137 D CB 0.024 40.804 40.800 -0.034 0.000 0.961 137 D HN 0.405 nan 8.370 nan 0.000 0.470 138 I N 1.196 121.713 120.570 -0.088 0.000 2.202 138 I HA -0.224 3.966 4.170 0.033 0.000 0.242 138 I C 2.262 178.290 176.117 -0.147 0.000 1.091 138 I CA 1.080 62.299 61.300 -0.134 0.000 1.368 138 I CB -0.223 37.690 38.000 -0.144 0.000 1.058 138 I HN -0.051 nan 8.210 nan 0.000 0.410 139 E N 0.847 120.973 120.200 -0.123 0.000 2.085 139 E HA -0.231 4.139 4.350 0.033 0.000 0.194 139 E C 1.915 178.444 176.600 -0.119 0.000 0.994 139 E CA 1.305 57.631 56.400 -0.123 0.000 0.801 139 E CB -0.208 29.434 29.700 -0.097 0.000 0.743 139 E HN 0.445 nan 8.360 nan 0.000 0.453 140 N N 0.677 119.319 118.700 -0.097 0.000 2.120 140 N HA -0.134 4.626 4.740 0.033 0.000 0.188 140 N C 1.697 177.145 175.510 -0.103 0.000 1.024 140 N CA 1.312 54.309 53.050 -0.087 0.000 0.852 140 N CB -0.396 38.051 38.487 -0.067 0.000 1.003 140 N HN 0.158 nan 8.380 nan 0.000 0.424 141 A N 1.419 124.171 122.820 -0.114 0.000 1.877 141 A HA -0.097 4.242 4.320 0.033 0.000 0.216 141 A C 2.113 179.600 177.584 -0.162 0.000 1.186 141 A CA 0.991 52.952 52.037 -0.126 0.000 0.620 141 A CB -0.447 18.473 19.000 -0.133 0.000 0.822 141 A HN 0.124 nan 8.150 nan 0.000 0.443 142 I N -0.341 120.112 120.570 -0.196 0.000 2.252 142 I HA -0.178 4.012 4.170 0.033 0.000 0.245 142 I C 2.521 178.500 176.117 -0.230 0.000 1.102 142 I CA 1.385 62.542 61.300 -0.238 0.000 1.385 142 I CB -1.356 36.484 38.000 -0.266 0.000 1.064 142 I HN 0.351 nan 8.210 nan 0.000 0.414 143 R N 0.589 120.976 120.500 -0.189 0.000 2.120 143 R HA -0.182 4.177 4.340 0.033 0.000 0.234 143 R C 1.898 178.109 176.300 -0.150 0.000 1.123 143 R CA 1.304 57.300 56.100 -0.174 0.000 0.975 143 R CB -0.383 29.842 30.300 -0.125 0.000 0.866 143 R HN 0.313 nan 8.270 nan 0.000 0.446 144 N N -0.186 118.438 118.700 -0.127 0.000 2.459 144 N HA -0.063 4.697 4.740 0.033 0.000 0.181 144 N C 1.136 176.586 175.510 -0.101 0.000 1.046 144 N CA 0.992 53.984 53.050 -0.096 0.000 0.904 144 N CB 0.172 38.612 38.487 -0.079 0.000 0.964 144 N HN 0.272 nan 8.380 nan 0.000 0.444 145 G N -2.155 106.558 108.800 -0.145 0.000 3.324 145 G HA2 0.453 4.433 3.960 0.033 0.000 0.251 145 G HA3 0.453 4.433 3.960 0.033 0.000 0.251 145 G C 0.108 174.888 174.900 -0.199 0.000 1.072 145 G CA 0.236 45.255 45.100 -0.135 0.000 0.787 145 G HN 0.266 nan 8.290 nan 0.000 0.537 146 A N 0.608 123.245 122.820 -0.304 0.000 3.045 146 A HA 0.531 4.871 4.320 0.033 0.000 0.244 146 A C 0.296 177.668 177.584 -0.353 0.000 0.917 146 A CA 0.398 52.037 52.037 -0.662 0.000 1.075 146 A CB -0.205 18.150 19.000 -1.075 0.000 1.202 146 A HN 0.267 nan 8.150 nan 0.000 0.486 147 D N 1.023 121.394 120.400 -0.048 0.000 2.837 147 D HA -0.277 4.383 4.640 0.033 0.000 0.230 147 D C 0.581 176.884 176.300 0.006 0.000 1.152 147 D CA 1.637 55.679 54.000 0.070 0.000 0.736 147 D CB -1.587 39.388 40.800 0.291 0.000 1.084 147 D HN 0.753 nan 8.370 nan 0.000 0.429 148 N N -1.705 116.961 118.700 -0.057 0.000 2.936 148 N HA -0.247 4.513 4.740 0.033 0.000 0.236 148 N C -0.858 174.609 175.510 -0.071 0.000 0.930 148 N CA 1.320 54.334 53.050 -0.059 0.000 0.966 148 N CB -0.400 38.070 38.487 -0.028 0.000 1.090 148 N HN 0.281 nan 8.380 nan 0.000 0.592 149 K N 1.875 122.219 120.400 -0.094 0.000 2.185 149 K HA 0.226 4.565 4.320 0.033 0.000 0.271 149 K C 0.249 176.775 176.600 -0.123 0.000 1.013 149 K CA 0.039 56.279 56.287 -0.079 0.000 0.943 149 K CB 0.670 33.160 32.500 -0.016 0.000 0.998 149 K HN 0.171 nan 8.250 nan 0.000 0.468 150 K N 3.846 124.192 120.400 -0.090 0.000 2.297 150 K HA 0.202 4.542 4.320 0.033 0.000 0.286 150 K C -2.067 174.470 176.600 -0.105 0.000 1.053 150 K CA -1.487 54.741 56.287 -0.099 0.000 0.940 150 K CB 0.581 33.035 32.500 -0.077 0.000 1.019 150 K HN 0.380 nan 8.250 nan 0.000 0.475 151 P HA 0.143 nan 4.420 nan 0.000 0.278 151 P C -1.286 175.948 177.300 -0.110 0.000 1.266 151 P CA -0.654 62.369 63.100 -0.128 0.000 0.807 151 P CB 0.917 32.513 31.700 -0.174 0.000 1.094 152 K N 1.210 121.544 120.400 -0.110 0.000 2.235 152 K HA 0.476 4.815 4.320 0.033 0.000 0.266 152 K C -1.156 175.376 176.600 -0.113 0.000 0.980 152 K CA -0.638 55.570 56.287 -0.132 0.000 0.849 152 K CB 0.383 32.785 32.500 -0.163 0.000 1.098 152 K HN 0.242 nan 8.250 nan 0.000 0.445 153 L N 3.465 124.644 121.223 -0.074 0.000 2.334 153 L HA 0.506 4.866 4.340 0.033 0.000 0.273 153 L C -0.561 176.405 176.870 0.160 0.000 1.013 153 L CA -0.290 54.549 54.840 -0.001 0.000 0.816 153 L CB 1.718 43.758 42.059 -0.033 0.000 1.278 153 L HN 0.601 nan 8.230 nan 0.000 0.431 154 K N 1.430 121.950 120.400 0.200 0.000 2.397 154 K HA 0.721 5.061 4.320 0.033 0.000 0.253 154 K C -1.555 175.145 176.600 0.168 0.000 0.932 154 K CA -0.372 56.102 56.287 0.313 0.000 0.795 154 K CB 1.552 34.226 32.500 0.289 0.000 1.159 154 K HN 0.665 nan 8.250 nan 0.000 0.424 155 c N 1.811 120.500 118.600 0.148 0.000 2.973 155 c HA 0.579 5.169 4.570 0.033 0.000 0.329 155 c C -1.368 172.788 174.090 0.110 0.000 1.327 155 c CA -0.611 55.778 56.329 0.101 0.000 1.632 155 c CB 2.042 44.584 42.510 0.054 0.000 2.098 155 c HN 0.962 nan 8.230 nan 0.000 0.469 156 Q N 0.856 120.711 119.800 0.091 0.000 2.379 156 Q HA 0.572 4.932 4.340 0.033 0.000 0.278 156 Q C -1.619 174.418 176.000 0.062 0.000 1.068 156 Q CA -0.742 55.112 55.803 0.085 0.000 0.816 156 Q CB 2.092 30.885 28.738 0.093 0.000 1.387 156 Q HN 0.643 nan 8.270 nan 0.000 0.413 157 K N 1.455 121.883 120.400 0.046 0.000 2.185 157 K HA 0.362 4.702 4.320 0.033 0.000 0.269 157 K C -1.122 175.498 176.600 0.033 0.000 0.987 157 K CA -0.673 55.637 56.287 0.038 0.000 0.865 157 K CB 0.920 33.438 32.500 0.030 0.000 1.090 157 K HN 0.451 nan 8.250 nan 0.000 0.450 158 K N 3.109 123.528 120.400 0.032 0.000 2.616 158 K HA 0.271 4.611 4.320 0.033 0.000 0.241 158 K C 0.178 176.792 176.600 0.022 0.000 0.961 158 K CA -0.213 56.090 56.287 0.027 0.000 0.942 158 K CB 1.206 33.723 32.500 0.028 0.000 1.153 158 K HN 0.969 nan 8.250 nan 0.000 0.452 159 G N 2.528 111.339 108.800 0.018 0.000 2.583 159 G HA2 -0.416 3.564 3.960 0.033 0.000 0.292 159 G HA3 -0.416 3.564 3.960 0.033 0.000 0.292 159 G C 0.707 175.618 174.900 0.018 0.000 1.203 159 G CA 0.772 45.882 45.100 0.016 0.000 0.987 159 G HN 0.533 nan 8.290 nan 0.000 0.554 160 T N -1.929 112.636 114.554 0.017 0.000 3.144 160 T HA 0.462 4.831 4.350 0.033 0.000 0.249 160 T C 0.909 175.622 174.700 0.023 0.000 1.089 160 T CA 1.542 63.653 62.100 0.019 0.000 0.989 160 T CB 0.236 69.114 68.868 0.016 0.000 0.992 160 T HN 1.234 nan 8.240 nan 0.000 0.540 161 T N 1.922 116.491 114.554 0.025 0.000 2.758 161 T HA 0.450 4.819 4.350 0.033 0.000 0.285 161 T C -0.683 174.039 174.700 0.037 0.000 0.981 161 T CA -0.359 61.759 62.100 0.030 0.000 0.965 161 T CB 1.041 69.926 68.868 0.029 0.000 0.927 161 T HN 0.163 nan 8.240 nan 0.000 0.448 162 T N 5.990 120.568 114.554 0.040 0.000 2.767 162 T HA 0.425 4.794 4.350 0.033 0.000 0.284 162 T C -0.235 174.499 174.700 0.057 0.000 0.973 162 T CA -0.702 61.425 62.100 0.046 0.000 0.996 162 T CB 0.677 69.569 68.868 0.041 0.000 0.927 162 T HN 0.778 nan 8.240 nan 0.000 0.456 163 E N 2.640 122.883 120.200 0.071 0.000 2.256 163 E HA 0.564 4.934 4.350 0.033 0.000 0.267 163 E C -0.868 175.798 176.600 0.110 0.000 0.892 163 E CA -1.200 55.260 56.400 0.101 0.000 0.775 163 E CB 1.638 31.411 29.700 0.121 0.000 1.207 163 E HN 0.301 nan 8.360 nan 0.000 0.420 164 L N 2.643 123.945 121.223 0.131 0.000 2.453 164 L HA 0.055 4.414 4.340 0.033 0.000 0.272 164 L C -0.101 176.868 176.870 0.165 0.000 1.182 164 L CA 0.531 55.441 54.840 0.117 0.000 0.858 164 L CB 1.235 43.337 42.059 0.072 0.000 1.120 164 L HN 0.679 nan 8.230 nan 0.000 0.474 165 V N 2.724 122.721 119.914 0.139 0.000 3.159 165 V HA 0.326 4.466 4.120 0.033 0.000 0.234 165 V C 0.228 176.392 176.094 0.117 0.000 1.313 165 V CA 0.089 62.457 62.300 0.112 0.000 1.271 165 V CB 0.102 31.973 31.823 0.081 0.000 1.053 165 V HN 0.802 nan 8.190 nan 0.000 0.476 166 E N -0.223 120.072 120.200 0.157 0.000 2.340 166 E HA 0.684 5.053 4.350 0.033 0.000 0.273 166 E C -1.549 175.136 176.600 0.141 0.000 0.891 166 E CA -0.511 55.992 56.400 0.172 0.000 0.757 166 E CB 3.215 32.924 29.700 0.015 0.000 1.231 166 E HN 0.156 nan 8.360 nan 0.000 0.439 167 I N 1.472 122.087 120.570 0.075 0.000 2.499 167 I HA 0.283 4.473 4.170 0.033 0.000 0.288 167 I C -0.791 175.218 176.117 -0.179 0.000 1.048 167 I CA -0.460 60.762 61.300 -0.130 0.000 1.062 167 I CB 2.361 40.152 38.000 -0.349 0.000 1.238 167 I HN 0.381 nan 8.210 nan 0.000 0.426 168 T N 6.924 121.383 114.554 -0.158 0.000 2.797 168 T HA 0.583 4.953 4.350 0.033 0.000 0.279 168 T C -0.321 174.325 174.700 -0.091 0.000 0.991 168 T CA -0.488 61.526 62.100 -0.143 0.000 0.979 168 T CB 1.148 69.944 68.868 -0.120 0.000 0.943 168 T HN 0.254 nan 8.240 nan 0.000 0.444 169 L N 2.597 123.810 121.223 -0.017 0.000 2.282 169 L HA 0.537 4.897 4.340 0.033 0.000 0.288 169 L C -0.235 176.789 176.870 0.258 0.000 1.033 169 L CA -0.866 54.019 54.840 0.075 0.000 0.807 169 L CB 1.072 43.220 42.059 0.148 0.000 1.209 169 L HN 0.608 nan 8.230 nan 0.000 0.423 170 c N 1.829 120.595 118.600 0.277 0.000 2.366 170 c HA 0.774 5.364 4.570 0.033 0.000 0.345 170 c C 0.566 174.933 174.090 0.461 0.000 1.209 170 c CA -0.451 56.111 56.329 0.388 0.000 2.050 170 c CB 1.354 44.057 42.510 0.321 0.000 2.359 170 c HN 0.946 nan 8.230 nan 0.000 0.527 171 S N 0.498 116.481 115.700 0.471 0.000 2.618 171 S HA 0.669 5.158 4.470 0.033 0.000 0.277 171 S C -1.146 173.698 174.600 0.407 0.000 1.138 171 S CA -0.757 57.658 58.200 0.357 0.000 0.844 171 S CB 1.214 64.513 63.200 0.166 0.000 1.127 171 S HN 0.791 nan 8.310 nan 0.000 0.474 172 D N 0.416 120.994 120.400 0.297 0.000 2.372 172 D HA 0.165 4.825 4.640 0.033 0.000 0.243 172 D C 0.975 177.478 176.300 0.337 0.000 1.297 172 D CA -0.498 53.667 54.000 0.276 0.000 0.958 172 D CB 0.372 41.290 40.800 0.197 0.000 1.114 172 D HN 0.665 nan 8.370 nan 0.000 0.496 173 K N -0.813 119.711 120.400 0.206 0.000 2.160 173 K HA -0.181 4.158 4.320 0.033 0.000 0.206 173 K C 1.751 178.559 176.600 0.346 0.000 1.047 173 K CA 1.583 57.954 56.287 0.140 0.000 0.930 173 K CB -0.169 32.261 32.500 -0.116 0.000 0.720 173 K HN 0.496 nan 8.250 nan 0.000 0.450 174 S N -1.341 114.524 115.700 0.276 0.000 2.527 174 S HA 0.099 4.588 4.470 0.033 0.000 0.222 174 S C 1.368 176.108 174.600 0.232 0.000 0.985 174 S CA 0.460 58.810 58.200 0.250 0.000 0.921 174 S CB 0.231 63.500 63.200 0.114 0.000 0.772 174 S HN 0.501 nan 8.310 nan 0.000 0.529 175 G N 2.190 111.161 108.800 0.286 0.000 2.155 175 G HA2 -0.360 3.620 3.960 0.033 0.000 0.257 175 G HA3 -0.360 3.620 3.960 0.033 0.000 0.257 175 G C 0.624 175.423 174.900 -0.168 0.000 0.983 175 G CA 0.630 45.748 45.100 0.029 0.000 0.676 175 G HN 0.802 nan 8.290 nan 0.000 0.528 176 E N -0.935 119.165 120.200 -0.166 0.000 2.400 176 E HA 0.098 4.468 4.350 0.033 0.000 0.195 176 E C 0.444 176.691 176.600 -0.588 0.000 1.012 176 E CA 0.092 56.262 56.400 -0.384 0.000 0.875 176 E CB 0.215 29.672 29.700 -0.405 0.000 0.859 176 E HN 0.571 nan 8.360 nan 0.000 0.498 177 H N -0.149 118.832 119.070 -0.149 0.000 2.717 177 H HA 0.273 4.852 4.556 0.039 0.000 0.366 177 H C -0.885 174.376 175.328 -0.112 0.000 1.132 177 H CA -0.997 54.968 56.048 -0.138 0.000 1.180 177 H CB 1.028 30.778 29.762 -0.020 0.000 1.678 177 H HN -0.052 nan 8.280 nan 0.000 0.537 178 F N 2.382 122.424 119.950 0.153 0.000 2.450 178 F HA 0.214 4.769 4.527 0.048 0.000 0.339 178 F C 1.253 177.107 175.800 0.090 0.000 1.146 178 F CA -0.292 57.772 58.000 0.107 0.000 1.267 178 F CB 0.480 39.517 39.000 0.062 0.000 1.178 178 F HN 0.373 nan 8.300 nan 0.000 0.585 179 I N -1.921 118.826 120.570 0.296 0.000 3.042 179 I HA 0.532 4.721 4.170 0.033 0.000 0.310 179 I C -1.044 175.112 176.117 0.066 0.000 1.117 179 I CA -1.255 60.123 61.300 0.130 0.000 1.003 179 I CB 1.941 39.974 38.000 0.056 0.000 1.228 179 I HN 0.205 nan 8.210 nan 0.000 0.443 180 D N 2.418 122.809 120.400 -0.014 0.000 2.414 180 D HA 0.142 4.802 4.640 0.033 0.000 0.242 180 D C -0.513 175.726 176.300 -0.103 0.000 1.129 180 D CA 0.056 54.023 54.000 -0.056 0.000 0.885 180 D CB 1.145 41.900 40.800 -0.076 0.000 1.198 180 D HN 0.512 nan 8.370 nan 0.000 0.437 181 c N 4.477 123.027 118.600 -0.083 0.000 2.576 181 c HA 0.267 4.856 4.570 0.033 0.000 0.401 181 c C -1.341 172.642 174.090 -0.178 0.000 1.314 181 c CA -1.017 55.256 56.329 -0.093 0.000 1.855 181 c CB -0.066 42.425 42.510 -0.033 0.000 2.537 181 c HN 0.501 nan 8.230 nan 0.000 0.578 182 P HA 0.252 nan 4.420 nan 0.000 0.278 182 P C -0.647 176.443 177.300 -0.350 0.000 1.266 182 P CA 0.066 62.879 63.100 -0.478 0.000 0.807 182 P CB 0.353 31.581 31.700 -0.786 0.000 1.094 183 H N -3.530 115.538 119.070 -0.004 0.000 2.819 183 H HA -0.070 4.505 4.556 0.032 0.000 0.323 183 H C -1.962 173.322 175.328 -0.073 0.000 1.243 183 H CA -0.049 56.002 56.048 0.006 0.000 1.163 183 H CB -2.841 26.956 29.762 0.058 0.000 1.493 183 H HN 0.450 nan 8.280 nan 0.000 0.434 184 P HA 0.111 nan 4.420 nan 0.000 0.272 184 P C 0.624 177.941 177.300 0.028 0.000 1.230 184 P CA -0.377 62.676 63.100 -0.078 0.000 0.788 184 P CB 0.598 32.307 31.700 0.014 0.000 0.949 185 F N 0.032 120.102 119.950 0.201 0.000 2.553 185 F HA 0.072 4.619 4.527 0.034 0.000 0.356 185 F C 1.645 177.586 175.800 0.234 0.000 1.142 185 F CA 0.341 58.478 58.000 0.228 0.000 1.322 185 F CB -0.368 38.796 39.000 0.274 0.000 1.126 185 F HN 0.256 nan 8.300 nan 0.000 0.599 186 E N 4.166 124.566 120.200 0.334 0.000 2.349 186 E HA 0.106 4.475 4.350 0.033 0.000 0.265 186 E C -1.680 174.831 176.600 -0.148 0.000 1.064 186 E CA -1.504 54.953 56.400 0.094 0.000 0.886 186 E CB 0.421 30.153 29.700 0.052 0.000 1.036 186 E HN 0.306 nan 8.360 nan 0.000 0.413 187 P HA -0.148 nan 4.420 nan 0.000 0.219 187 P C 1.090 178.064 177.300 -0.543 0.000 1.146 187 P CA 0.689 63.082 63.100 -1.177 0.000 0.808 187 P CB 0.157 31.332 31.700 -0.875 0.000 0.779 188 I N -1.206 119.210 120.570 -0.257 0.000 2.830 188 I HA -0.034 4.155 4.170 0.033 0.000 0.263 188 I C 0.829 176.883 176.117 -0.105 0.000 1.230 188 I CA 0.599 61.815 61.300 -0.140 0.000 1.480 188 I CB -0.779 37.169 38.000 -0.085 0.000 1.095 188 I HN -0.193 nan 8.210 nan 0.000 0.455 189 S N 1.699 117.346 115.700 -0.090 0.000 2.564 189 S HA 0.188 4.678 4.470 0.033 0.000 0.278 189 S C -1.246 173.266 174.600 -0.146 0.000 1.333 189 S CA -0.983 57.147 58.200 -0.115 0.000 1.048 189 S CB 0.563 63.715 63.200 -0.079 0.000 0.900 189 S HN 0.190 nan 8.310 nan 0.000 0.505 190 P HA -0.000 nan 4.420 nan 0.000 0.237 190 P C 0.074 177.192 177.300 -0.304 0.000 1.178 190 P CA 0.941 63.880 63.100 -0.268 0.000 0.766 190 P CB -0.222 31.297 31.700 -0.301 0.000 0.876 191 H N -2.609 116.369 119.070 -0.153 0.000 2.553 191 H HA 0.079 4.655 4.556 0.034 0.000 0.265 191 H C 0.581 175.861 175.328 -0.080 0.000 0.964 191 H CA -0.511 55.370 56.048 -0.279 0.000 1.156 191 H CB -0.269 28.996 29.762 -0.828 0.000 1.411 191 H HN 0.123 nan 8.280 nan 0.000 0.558 192 Y N 1.145 121.445 120.300 -0.001 0.000 2.411 192 Y HA 0.135 4.704 4.550 0.032 0.000 0.333 192 Y C -0.395 175.580 175.900 0.125 0.000 1.186 192 Y CA -1.267 56.923 58.100 0.150 0.000 1.381 192 Y CB 0.469 38.994 38.460 0.107 0.000 1.273 192 Y HN 0.072 nan 8.280 nan 0.000 0.546 193 c N 9.686 128.023 118.600 -0.438 0.000 2.285 193 c HA 0.379 4.968 4.570 0.033 0.000 0.335 193 c C -1.859 171.688 174.090 -0.904 0.000 1.267 193 c CA -1.314 54.744 56.329 -0.452 0.000 1.762 193 c CB -0.129 42.240 42.510 -0.234 0.000 2.365 193 c HN 0.685 nan 8.230 nan 0.000 0.527 194 P HA 0.152 nan 4.420 nan 0.000 0.275 194 P C 0.786 178.007 177.300 -0.132 0.000 1.266 194 P CA 0.148 63.128 63.100 -0.200 0.000 0.793 194 P CB 0.487 32.217 31.700 0.049 0.000 1.074 195 T N -3.268 111.279 114.554 -0.012 0.000 2.962 195 T HA -0.032 4.337 4.350 0.033 0.000 0.270 195 T C 0.735 175.429 174.700 -0.011 0.000 1.088 195 T CA 0.866 62.960 62.100 -0.010 0.000 1.127 195 T CB -0.491 68.396 68.868 0.031 0.000 0.883 195 T HN 0.408 nan 8.240 nan 0.000 0.493 196 N N 0.199 118.899 118.700 0.000 0.000 2.525 196 N HA 0.313 5.073 4.740 0.033 0.000 0.270 196 N C -1.372 174.143 175.510 0.008 0.000 1.321 196 N CA -0.579 52.473 53.050 0.004 0.000 0.797 196 N CB 1.061 39.556 38.487 0.012 0.000 1.529 196 N HN 0.039 nan 8.380 nan 0.000 0.491 197 N N 0.058 118.765 118.700 0.011 0.000 2.758 197 N HA -0.176 4.584 4.740 0.033 0.000 0.248 197 N C -1.087 174.435 175.510 0.021 0.000 1.076 197 N CA 0.610 53.670 53.050 0.018 0.000 0.696 197 N CB -1.412 37.087 38.487 0.021 0.000 0.979 197 N HN 0.510 nan 8.380 nan 0.000 0.550 198 I N 0.698 121.279 120.570 0.018 0.000 2.325 198 I HA 0.090 4.279 4.170 0.033 0.000 0.291 198 I C 1.034 177.185 176.117 0.057 0.000 1.019 198 I CA -0.358 60.959 61.300 0.028 0.000 1.302 198 I CB 1.039 39.043 38.000 0.008 0.000 1.401 198 I HN -0.050 nan 8.210 nan 0.000 0.485 199 K N 7.009 127.453 120.400 0.072 0.000 2.276 199 K HA 0.269 4.609 4.320 0.033 0.000 0.283 199 K C -1.447 175.250 176.600 0.161 0.000 1.044 199 K CA -0.096 56.245 56.287 0.090 0.000 0.944 199 K CB 0.822 33.365 32.500 0.073 0.000 1.012 199 K HN 0.527 nan 8.250 nan 0.000 0.472 200 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 200 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 200 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 200 Y CB 0.000 38.383 38.460 -0.128 0.000 1.050 200 Y HN 0.000 nan 8.280 nan 0.000 0.758