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 2zg0_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.333 61.300 0.054 0.000 1.566 16 I CB 0.000 38.018 38.000 0.029 0.000 1.214 17 V N 5.986 125.936 119.914 0.060 0.000 2.407 17 V HA 0.422 4.508 4.120 -0.058 0.000 0.278 17 V C 0.795 176.922 176.094 0.056 0.000 1.037 17 V CA -0.219 62.114 62.300 0.054 0.000 0.900 17 V CB 1.188 33.044 31.823 0.054 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.459 18 E N 1.886 122.112 120.200 0.043 0.000 2.791 18 E HA -0.176 4.139 4.350 -0.058 0.000 0.271 18 E C 0.587 177.213 176.600 0.045 0.000 1.044 18 E CA 1.049 57.473 56.400 0.040 0.000 0.814 18 E CB -1.178 28.549 29.700 0.043 0.000 1.400 18 E HN 0.996 nan 8.360 nan 0.000 0.423 19 G N -0.160 108.664 108.800 0.039 0.000 2.641 19 G HA2 0.669 4.594 3.960 -0.058 0.000 0.239 19 G HA3 0.669 4.594 3.960 -0.058 0.000 0.239 19 G C 0.038 174.948 174.900 0.018 0.000 1.402 19 G CA 0.413 45.532 45.100 0.032 0.000 1.046 19 G HN 0.387 nan 8.290 nan 0.000 0.565 20 S N -1.417 114.287 115.700 0.007 0.000 2.651 20 S HA 0.473 4.909 4.470 -0.058 0.000 0.279 20 S C -1.509 173.085 174.600 -0.009 0.000 1.148 20 S CA -0.743 57.459 58.200 0.003 0.000 0.837 20 S CB 1.862 65.067 63.200 0.008 0.000 1.138 20 S HN 0.336 nan 8.310 nan 0.000 0.478 21 D N 1.929 122.329 120.400 0.001 0.000 2.493 21 D HA 0.466 5.071 4.640 -0.058 0.000 0.240 21 D C 0.634 176.946 176.300 0.020 0.000 1.142 21 D CA 0.605 54.608 54.000 0.005 0.000 0.872 21 D CB 0.780 41.604 40.800 0.040 0.000 1.173 21 D HN 0.858 nan 8.370 nan 0.000 0.467 22 A N 3.071 125.902 122.820 0.019 0.000 2.425 22 A HA 0.104 4.389 4.320 -0.058 0.000 0.242 22 A C 0.584 178.231 177.584 0.106 0.000 1.077 22 A CA -0.225 51.833 52.037 0.034 0.000 0.781 22 A CB 0.219 19.216 19.000 -0.004 0.000 1.020 22 A HN 0.553 nan 8.150 nan 0.000 0.494 23 E N 0.605 120.804 120.200 -0.001 0.000 2.373 23 E HA 0.204 4.519 4.350 -0.058 0.000 0.263 23 E C -0.214 176.316 176.600 -0.117 0.000 1.073 23 E CA -0.587 55.784 56.400 -0.049 0.000 0.894 23 E CB 0.533 30.194 29.700 -0.064 0.000 1.008 23 E HN 0.456 nan 8.360 nan 0.000 0.420 24 I N 1.974 122.423 120.570 -0.202 0.000 2.683 24 I HA -0.045 4.090 4.170 -0.058 0.000 0.286 24 I C 1.532 177.579 176.117 -0.116 0.000 1.175 24 I CA 1.096 62.261 61.300 -0.225 0.000 1.429 24 I CB -0.429 37.460 38.000 -0.185 0.000 1.371 24 I HN 0.936 nan 8.210 nan 0.000 0.569 25 G N 5.537 114.289 108.800 -0.079 0.000 2.184 25 G HA2 -0.351 3.574 3.960 -0.058 0.000 0.264 25 G HA3 -0.351 3.574 3.960 -0.058 0.000 0.264 25 G C 0.986 175.711 174.900 -0.291 0.000 0.975 25 G CA 0.606 45.612 45.100 -0.157 0.000 0.642 25 G HN 0.612 nan 8.290 nan 0.000 0.536 26 M N 0.173 119.606 119.600 -0.280 0.000 2.394 26 M HA 0.200 4.645 4.480 -0.058 0.000 0.264 26 M C 0.646 176.578 176.300 -0.614 0.000 1.073 26 M CA 1.716 56.800 55.300 -0.359 0.000 1.111 26 M CB 0.238 32.694 32.600 -0.240 0.000 1.401 26 M HN 0.150 nan 8.290 nan 0.000 0.448 27 S N 0.931 116.224 115.700 -0.678 0.000 2.359 27 S HA 0.291 4.726 4.470 -0.058 0.000 0.148 27 S C -2.096 171.872 174.600 -1.052 0.000 1.610 27 S CA -0.906 56.663 58.200 -1.052 0.000 1.274 27 S CB 0.950 63.794 63.200 -0.593 0.000 1.380 27 S HN 0.283 nan 8.310 nan 0.000 0.380 28 P HA 0.046 nan 4.420 nan 0.000 0.242 28 P C 0.438 177.541 177.300 -0.328 0.000 1.197 28 P CA 0.276 63.041 63.100 -0.557 0.000 0.765 28 P CB -0.285 31.160 31.700 -0.423 0.000 0.936 29 W N -1.000 120.280 121.300 -0.032 0.000 3.278 29 W HA 0.425 5.055 4.660 -0.050 0.000 0.308 29 W C 0.567 177.107 176.519 0.035 0.000 1.253 29 W CA -0.635 56.707 57.345 -0.006 0.000 1.759 29 W CB -1.322 28.128 29.460 -0.017 0.000 1.093 29 W HN -0.158 nan 8.180 nan 0.000 0.648 30 Q N 2.235 122.060 119.800 0.042 0.000 2.311 30 Q HA 0.344 4.649 4.340 -0.058 0.000 0.272 30 Q C -0.791 175.346 176.000 0.228 0.000 1.012 30 Q CA 0.193 56.063 55.803 0.112 0.000 0.891 30 Q CB 1.013 29.696 28.738 -0.093 0.000 1.201 30 Q HN 0.108 nan 8.270 nan 0.000 0.391 31 V N 5.555 125.643 119.914 0.291 0.000 2.735 31 V HA 0.455 4.540 4.120 -0.058 0.000 0.310 31 V C -0.446 175.895 176.094 0.411 0.000 1.061 31 V CA -0.896 61.589 62.300 0.309 0.000 0.913 31 V CB 1.928 33.892 31.823 0.234 0.000 1.005 31 V HN 0.957 nan 8.190 nan 0.000 0.428 32 M N 4.921 124.706 119.600 0.308 0.000 2.205 32 M HA 0.529 4.974 4.480 -0.058 0.000 0.344 32 M C -1.411 174.988 176.300 0.164 0.000 1.085 32 M CA -0.539 54.891 55.300 0.216 0.000 1.001 32 M CB 1.149 33.622 32.600 -0.211 0.000 1.626 32 M HN 0.586 nan 8.290 nan 0.000 0.442 33 L N 5.712 127.045 121.223 0.182 0.000 2.319 33 L HA 0.369 4.674 4.340 -0.058 0.000 0.280 33 L C -1.510 175.474 176.870 0.190 0.000 1.099 33 L CA -0.002 54.931 54.840 0.155 0.000 0.828 33 L CB 0.583 42.709 42.059 0.112 0.000 1.150 33 L HN 0.768 nan 8.230 nan 0.000 0.442 34 F N 4.895 124.841 119.950 -0.006 0.000 2.529 34 F HA 0.439 4.942 4.527 -0.041 0.000 0.320 34 F C 0.336 176.122 175.800 -0.022 0.000 1.118 34 F CA -0.723 57.260 58.000 -0.028 0.000 0.915 34 F CB 1.412 40.383 39.000 -0.048 0.000 1.161 34 F HN 0.439 nan 8.300 nan 0.000 0.445 35 R N 1.733 121.907 120.500 -0.543 0.000 2.745 35 R HA 0.275 4.580 4.340 -0.058 0.000 0.251 35 R C -0.250 175.795 176.300 -0.425 0.000 1.257 35 R CA -0.386 55.477 56.100 -0.395 0.000 1.102 35 R CB 0.872 30.961 30.300 -0.351 0.000 1.151 35 R HN 0.652 nan 8.270 nan 0.000 0.571 36 S N 1.700 117.337 115.700 -0.104 0.000 2.509 36 S HA 0.122 4.557 4.470 -0.058 0.000 0.287 36 S C -1.938 172.604 174.600 -0.096 0.000 1.248 36 S CA -1.378 56.769 58.200 -0.088 0.000 1.089 36 S CB 0.244 63.411 63.200 -0.055 0.000 0.900 36 S HN 0.304 nan 8.310 nan 0.000 0.496 37 P HA 0.133 nan 4.420 nan 0.000 0.275 37 P C -0.913 176.271 177.300 -0.193 0.000 1.228 37 P CA -0.407 62.628 63.100 -0.108 0.000 0.786 37 P CB 0.413 32.062 31.700 -0.084 0.000 0.927 38 Q N 1.909 121.600 119.800 -0.182 0.000 2.244 38 Q HA 0.132 4.437 4.340 -0.058 0.000 0.278 38 Q C 0.236 175.960 176.000 -0.460 0.000 1.093 38 Q CA 0.620 56.207 55.803 -0.360 0.000 0.916 38 Q CB 0.151 28.903 28.738 0.023 0.000 1.159 38 Q HN 0.508 nan 8.270 nan 0.000 0.384 39 E N 1.659 121.288 120.200 -0.951 0.000 2.388 39 E HA 0.314 4.629 4.350 -0.058 0.000 0.280 39 E C -1.376 174.914 176.600 -0.517 0.000 1.019 39 E CA -0.967 55.134 56.400 -0.498 0.000 0.806 39 E CB 0.721 30.273 29.700 -0.247 0.000 1.246 39 E HN 0.422 nan 8.360 nan 0.000 0.443 40 L N 2.046 123.226 121.223 -0.072 0.000 2.490 40 L HA 0.047 4.352 4.340 -0.058 0.000 0.274 40 L C -0.409 176.457 176.870 -0.006 0.000 1.201 40 L CA -0.187 54.689 54.840 0.060 0.000 0.869 40 L CB 0.475 42.591 42.059 0.094 0.000 1.123 40 L HN 0.705 nan 8.230 nan 0.000 0.484 41 L N 4.728 125.967 121.223 0.026 0.000 2.547 41 L HA 0.347 4.652 4.340 -0.058 0.000 0.218 41 L C 0.134 177.044 176.870 0.068 0.000 1.048 41 L CA 0.579 55.430 54.840 0.019 0.000 0.859 41 L CB 0.198 42.250 42.059 -0.011 0.000 1.128 41 L HN 0.766 nan 8.230 nan 0.000 0.483 42 c N -2.780 115.885 118.600 0.109 0.000 3.259 42 c HA 0.644 5.179 4.570 -0.058 0.000 0.344 42 c C 0.355 174.567 174.090 0.203 0.000 1.401 42 c CA -0.885 55.521 56.329 0.127 0.000 1.219 42 c CB 0.977 43.522 42.510 0.059 0.000 1.521 42 c HN 0.423 nan 8.230 nan 0.000 0.455 43 G N 0.161 109.089 108.800 0.213 0.000 2.522 43 G HA2 0.898 4.823 3.960 -0.058 0.000 0.304 43 G HA3 0.898 4.823 3.960 -0.058 0.000 0.304 43 G C -0.609 174.412 174.900 0.203 0.000 1.210 43 G CA 0.449 45.705 45.100 0.260 0.000 0.960 43 G HN 1.748 nan 8.290 nan 0.000 0.497 44 A N -0.868 122.085 122.820 0.223 0.000 2.483 44 A HA 0.830 5.115 4.320 -0.058 0.000 0.294 44 A C -0.461 177.260 177.584 0.229 0.000 1.077 44 A CA 0.154 52.314 52.037 0.205 0.000 0.633 44 A CB 0.911 20.026 19.000 0.192 0.000 1.318 44 A HN 2.145 nan 8.150 nan 0.000 0.455 45 S N -0.658 115.178 115.700 0.226 0.000 2.546 45 S HA 0.684 5.119 4.470 -0.058 0.000 0.274 45 S C -1.292 173.450 174.600 0.236 0.000 1.121 45 S CA -0.581 57.768 58.200 0.249 0.000 0.887 45 S CB 1.453 64.789 63.200 0.227 0.000 1.094 45 S HN 1.816 nan 8.310 nan 0.000 0.474 46 L N 3.107 124.483 121.223 0.255 0.000 2.278 46 L HA 0.550 4.855 4.340 -0.058 0.000 0.287 46 L C 0.484 177.465 176.870 0.184 0.000 1.072 46 L CA -0.349 54.625 54.840 0.224 0.000 0.819 46 L CB 0.428 42.609 42.059 0.203 0.000 1.176 46 L HN 0.858 nan 8.230 nan 0.000 0.435 47 I N 1.175 121.861 120.570 0.192 0.000 4.082 47 I HA 0.431 4.566 4.170 -0.058 0.000 0.337 47 I C 0.335 176.550 176.117 0.163 0.000 1.352 47 I CA 0.258 61.642 61.300 0.140 0.000 1.097 47 I CB 0.040 38.118 38.000 0.131 0.000 1.048 47 I HN 0.593 nan 8.210 nan 0.000 0.393 48 S N 0.457 116.304 115.700 0.245 0.000 2.671 48 S HA 0.155 4.590 4.470 -0.058 0.000 0.270 48 S C -0.242 174.599 174.600 0.401 0.000 1.166 48 S CA 0.023 58.409 58.200 0.310 0.000 0.868 48 S CB 0.654 64.035 63.200 0.301 0.000 1.190 48 S HN 0.241 nan 8.310 nan 0.000 0.494 49 D N -0.148 120.480 120.400 0.380 0.000 2.348 49 D HA 0.061 4.666 4.640 -0.058 0.000 0.216 49 D C 1.121 177.500 176.300 0.131 0.000 0.970 49 D CA 0.577 54.721 54.000 0.240 0.000 0.889 49 D CB -0.156 40.580 40.800 -0.107 0.000 0.912 49 D HN 0.528 nan 8.370 nan 0.000 0.524 50 R N -1.942 118.628 120.500 0.117 0.000 2.541 50 R HA 0.232 4.537 4.340 -0.058 0.000 0.332 50 R C -0.976 175.176 176.300 -0.247 0.000 0.951 50 R CA -0.426 55.623 56.100 -0.085 0.000 1.136 50 R CB 0.633 30.819 30.300 -0.189 0.000 1.449 50 R HN 0.001 nan 8.270 nan 0.000 0.531 51 W N 0.107 121.473 121.300 0.110 0.000 2.739 51 W HA 0.502 5.127 4.660 -0.058 0.000 0.331 51 W C -0.817 175.773 176.519 0.119 0.000 1.049 51 W CA -0.708 56.700 57.345 0.105 0.000 1.234 51 W CB 1.873 31.379 29.460 0.078 0.000 1.404 51 W HN -0.358 nan 8.180 nan 0.000 0.477 52 V N 4.621 124.756 119.914 0.368 0.000 2.604 52 V HA 0.474 4.560 4.120 -0.058 0.000 0.305 52 V C -0.900 175.374 176.094 0.299 0.000 1.043 52 V CA -1.065 61.404 62.300 0.281 0.000 0.888 52 V CB 1.629 33.577 31.823 0.207 0.000 0.995 52 V HN 0.353 nan 8.190 nan 0.000 0.429 53 L N 4.070 125.445 121.223 0.254 0.000 2.317 53 L HA 0.906 5.211 4.340 -0.058 0.000 0.281 53 L C -0.092 176.904 176.870 0.209 0.000 1.024 53 L CA 0.843 55.829 54.840 0.242 0.000 0.810 53 L CB 1.912 44.102 42.059 0.220 0.000 1.240 53 L HN 0.878 nan 8.230 nan 0.000 0.427 54 T N 2.708 117.376 114.554 0.190 0.000 2.671 54 T HA 0.798 5.113 4.350 -0.058 0.000 0.300 54 T C -1.403 173.346 174.700 0.083 0.000 1.238 54 T CA -0.045 62.134 62.100 0.131 0.000 1.020 54 T CB 1.052 69.983 68.868 0.104 0.000 1.503 54 T HN 0.893 nan 8.240 nan 0.000 0.497 55 A N 0.716 123.531 122.820 -0.008 0.000 2.331 55 A HA 0.711 4.996 4.320 -0.058 0.000 0.283 55 A C 1.532 179.003 177.584 -0.189 0.000 1.142 55 A CA 0.287 52.273 52.037 -0.084 0.000 0.812 55 A CB 0.214 19.100 19.000 -0.191 0.000 1.074 55 A HN 1.248 nan 8.150 nan 0.000 0.497 56 A N 1.493 124.164 122.820 -0.248 0.000 1.940 56 A HA -0.189 4.096 4.320 -0.058 0.000 0.219 56 A C 1.804 179.183 177.584 -0.341 0.000 1.176 56 A CA 1.862 53.627 52.037 -0.453 0.000 0.631 56 A CB -1.032 17.302 19.000 -1.110 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.446 57 H N -1.823 117.142 119.070 -0.175 0.000 2.545 57 H HA -0.067 4.455 4.556 -0.058 0.000 0.282 57 H C 1.771 177.122 175.328 0.038 0.000 1.020 57 H CA 1.284 57.365 56.048 0.056 0.000 1.243 57 H CB -0.812 29.049 29.762 0.165 0.000 1.377 57 H HN 0.419 nan 8.280 nan 0.000 0.581 58 c N 1.147 119.529 118.600 -0.364 0.000 2.432 58 c HA 0.156 4.691 4.570 -0.058 0.000 0.282 58 c C 1.491 175.542 174.090 -0.065 0.000 1.388 58 c CA 0.054 56.263 56.329 -0.199 0.000 1.777 58 c CB -0.808 41.586 42.510 -0.192 0.000 1.882 58 c HN 0.361 nan 8.230 nan 0.000 0.520 59 L N -0.216 120.973 121.223 -0.056 0.000 2.304 59 L HA 0.477 4.782 4.340 -0.058 0.000 0.268 59 L C 0.529 177.389 176.870 -0.016 0.000 1.010 59 L CA -0.157 54.666 54.840 -0.028 0.000 0.813 59 L CB 1.522 43.567 42.059 -0.023 0.000 1.315 59 L HN 0.083 nan 8.230 nan 0.000 0.445 60 T N -3.529 111.003 114.554 -0.036 0.000 2.948 60 T HA 0.293 4.608 4.350 -0.058 0.000 0.285 60 T C 0.727 175.404 174.700 -0.038 0.000 1.019 60 T CA -0.605 61.471 62.100 -0.040 0.000 1.013 60 T CB 1.684 70.526 68.868 -0.042 0.000 1.117 60 T HN 0.558 nan 8.240 nan 0.000 0.533 61 E N 1.056 121.228 120.200 -0.047 0.000 2.108 61 E HA -0.197 4.118 4.350 -0.058 0.000 0.203 61 E C 2.553 179.134 176.600 -0.032 0.000 1.022 61 E CA 2.595 58.969 56.400 -0.044 0.000 0.823 61 E CB -1.038 28.625 29.700 -0.063 0.000 0.744 61 E HN 0.859 nan 8.360 nan 0.000 0.456 62 N N 0.868 119.548 118.700 -0.033 0.000 2.550 62 N HA -0.108 4.597 4.740 -0.058 0.000 0.186 62 N C 1.116 176.612 175.510 -0.024 0.000 1.110 62 N CA 1.274 54.309 53.050 -0.026 0.000 0.912 62 N CB -0.444 38.027 38.487 -0.027 0.000 0.968 62 N HN 0.084 nan 8.380 nan 0.000 0.448 63 D N -0.469 119.915 120.400 -0.027 0.000 2.323 63 D HA 0.164 4.769 4.640 -0.058 0.000 0.209 63 D C 0.199 176.482 176.300 -0.027 0.000 0.973 63 D CA 0.397 54.378 54.000 -0.032 0.000 0.874 63 D CB 0.389 41.166 40.800 -0.038 0.000 0.930 63 D HN 0.530 nan 8.370 nan 0.000 0.521 64 L N 0.119 121.337 121.223 -0.009 0.000 2.333 64 L HA 0.538 4.843 4.340 -0.058 0.000 0.263 64 L C -0.522 176.374 176.870 0.043 0.000 1.014 64 L CA -0.863 53.985 54.840 0.013 0.000 0.820 64 L CB 2.376 44.443 42.059 0.013 0.000 1.352 64 L HN -0.324 nan 8.230 nan 0.000 0.421 65 L N 1.491 122.770 121.223 0.093 0.000 2.350 65 L HA 0.743 5.048 4.340 -0.058 0.000 0.260 65 L C -0.662 176.279 176.870 0.119 0.000 1.015 65 L CA -1.182 53.721 54.840 0.105 0.000 0.821 65 L CB 2.478 44.622 42.059 0.141 0.000 1.370 65 L HN 0.384 nan 8.230 nan 0.000 0.416 66 V N -0.769 119.197 119.914 0.087 0.000 2.513 66 V HA 0.638 4.723 4.120 -0.058 0.000 0.299 66 V C -0.509 175.622 176.094 0.062 0.000 1.035 66 V CA -0.706 61.650 62.300 0.093 0.000 0.889 66 V CB 1.488 33.370 31.823 0.097 0.000 0.988 66 V HN 0.730 nan 8.190 nan 0.000 0.440 67 R N 4.927 125.450 120.500 0.039 0.000 2.343 67 R HA 0.755 5.060 4.340 -0.058 0.000 0.320 67 R C -0.996 175.330 176.300 0.043 0.000 0.956 67 R CA -0.479 55.611 56.100 -0.017 0.000 0.836 67 R CB 1.861 32.063 30.300 -0.163 0.000 1.151 67 R HN 0.776 nan 8.270 nan 0.000 0.450 68 I N 0.495 121.104 120.570 0.064 0.000 2.603 68 I HA 0.426 4.561 4.170 -0.058 0.000 0.300 68 I C 1.011 177.183 176.117 0.092 0.000 1.017 68 I CA -0.629 60.737 61.300 0.110 0.000 1.098 68 I CB 2.106 40.182 38.000 0.126 0.000 1.279 68 I HN 0.878 nan 8.210 nan 0.000 0.437 69 G N 3.157 112.028 108.800 0.117 0.000 2.143 69 G HA2 -0.218 3.707 3.960 -0.058 0.000 0.249 69 G HA3 -0.218 3.707 3.960 -0.058 0.000 0.249 69 G C 0.109 175.052 174.900 0.071 0.000 0.981 69 G CA -0.289 44.874 45.100 0.105 0.000 0.665 69 G HN 0.587 nan 8.290 nan 0.000 0.528 70 K N -1.121 119.366 120.400 0.145 0.000 2.118 70 K HA 0.574 4.859 4.320 -0.058 0.000 0.264 70 K C 0.760 177.579 176.600 0.364 0.000 1.000 70 K CA -0.367 56.018 56.287 0.163 0.000 0.929 70 K CB 1.200 33.737 32.500 0.062 0.000 1.021 70 K HN 0.321 nan 8.250 nan 0.000 0.463 71 H N -0.259 118.918 119.070 0.179 0.000 2.067 71 H HA 0.108 4.617 4.556 -0.078 0.000 0.220 71 H C 0.197 175.718 175.328 0.322 0.000 0.883 71 H CA 0.318 56.493 56.048 0.213 0.000 1.042 71 H CB 0.317 30.105 29.762 0.042 0.000 1.305 71 H HN 0.485 nan 8.280 nan 0.000 0.430 72 S N 0.579 116.339 115.700 0.101 0.000 2.564 72 S HA 0.072 4.507 4.470 -0.058 0.000 0.278 72 S C 1.480 176.020 174.600 -0.100 0.000 1.333 72 S CA -0.218 57.982 58.200 -0.000 0.000 1.048 72 S CB 0.952 64.141 63.200 -0.018 0.000 0.900 72 S HN 0.550 nan 8.310 nan 0.000 0.505 73 R N 1.615 122.049 120.500 -0.111 0.000 2.062 73 R HA -0.063 4.242 4.340 -0.058 0.000 0.229 73 R C 1.983 178.109 176.300 -0.290 0.000 1.128 73 R CA 2.115 57.985 56.100 -0.384 0.000 0.960 73 R CB -0.757 29.490 30.300 -0.089 0.000 0.855 73 R HN 0.878 nan 8.270 nan 0.000 0.432 74 T N -2.470 112.005 114.554 -0.131 0.000 3.040 74 T HA 0.264 4.580 4.350 -0.058 0.000 0.252 74 T C 1.151 175.807 174.700 -0.074 0.000 1.064 74 T CA 0.248 62.302 62.100 -0.077 0.000 1.110 74 T CB -0.245 68.611 68.868 -0.020 0.000 0.921 74 T HN 0.277 nan 8.240 nan 0.000 0.480 75 R N 0.523 120.977 120.500 -0.077 0.000 2.641 75 R HA 0.556 4.861 4.340 -0.058 0.000 0.269 75 R C 0.038 176.302 176.300 -0.059 0.000 1.074 75 R CA -0.517 55.553 56.100 -0.049 0.000 1.133 75 R CB -0.621 29.650 30.300 -0.049 0.000 1.029 75 R HN 0.544 nan 8.270 nan 0.000 0.488 76 Y N 0.909 121.134 120.300 -0.125 0.000 2.561 76 Y HA 0.615 5.142 4.550 -0.039 0.000 0.422 76 Y C 0.617 176.451 175.900 -0.111 0.000 1.402 76 Y CA -0.574 57.442 58.100 -0.141 0.000 1.876 76 Y CB 0.828 39.217 38.460 -0.119 0.000 1.768 76 Y HN 0.816 nan 8.280 nan 0.000 0.631 77 R N 1.059 121.164 120.500 -0.658 0.000 2.563 77 R HA 0.211 4.516 4.340 -0.058 0.000 0.262 77 R C -1.064 175.083 176.300 -0.255 0.000 1.128 77 R CA -0.166 55.655 56.100 -0.464 0.000 0.969 77 R CB 0.605 30.812 30.300 -0.155 0.000 1.251 77 R HN 0.853 nan 8.270 nan 0.000 0.442 78 N N 1.830 120.428 118.700 -0.171 0.000 2.965 78 N HA -0.191 4.514 4.740 -0.058 0.000 0.232 78 N C -0.021 175.417 175.510 -0.119 0.000 0.913 78 N CA 2.004 54.997 53.050 -0.095 0.000 0.981 78 N CB -1.048 37.399 38.487 -0.067 0.000 1.077 78 N HN 0.646 nan 8.380 nan 0.000 0.589 79 I N -0.323 120.121 120.570 -0.210 0.000 3.669 79 I HA 0.042 4.177 4.170 -0.058 0.000 0.255 79 I C 0.896 176.910 176.117 -0.171 0.000 1.144 79 I CA -0.235 60.913 61.300 -0.253 0.000 1.447 79 I CB 0.058 37.783 38.000 -0.459 0.000 1.622 79 I HN 0.120 nan 8.210 nan 0.000 0.435 80 E N 3.426 123.494 120.200 -0.221 0.000 2.392 80 E HA 0.210 4.526 4.350 -0.058 0.000 0.259 80 E C -0.776 175.795 176.600 -0.049 0.000 1.108 80 E CA -0.336 55.991 56.400 -0.122 0.000 0.916 80 E CB 0.755 30.358 29.700 -0.162 0.000 0.989 80 E HN -0.037 nan 8.360 nan 0.000 0.432 81 K N 2.288 122.697 120.400 0.015 0.000 2.270 81 K HA 0.474 4.759 4.320 -0.058 0.000 0.255 81 K C -0.559 176.071 176.600 0.049 0.000 0.936 81 K CA -0.670 55.646 56.287 0.048 0.000 0.809 81 K CB 1.695 34.236 32.500 0.068 0.000 1.131 81 K HN 0.550 nan 8.250 nan 0.000 0.427 82 I N 1.238 121.842 120.570 0.056 0.000 2.404 82 I HA 0.295 4.430 4.170 -0.058 0.000 0.293 82 I C -0.135 176.003 176.117 0.035 0.000 0.992 82 I CA -0.546 60.776 61.300 0.038 0.000 1.149 82 I CB 1.979 39.997 38.000 0.029 0.000 1.315 82 I HN 0.338 nan 8.210 nan 0.000 0.446 83 S N 6.298 122.019 115.700 0.035 0.000 2.542 83 S HA 0.636 5.071 4.470 -0.058 0.000 0.293 83 S C -0.432 174.181 174.600 0.022 0.000 1.089 83 S CA -0.811 57.405 58.200 0.026 0.000 0.961 83 S CB 2.064 65.281 63.200 0.030 0.000 1.062 83 S HN 0.443 nan 8.310 nan 0.000 0.483 84 M N 2.357 121.960 119.600 0.005 0.000 2.342 84 M HA 0.417 4.862 4.480 -0.058 0.000 0.332 84 M C -1.152 175.137 176.300 -0.019 0.000 1.166 84 M CA -0.825 54.474 55.300 -0.002 0.000 1.086 84 M CB 0.471 33.065 32.600 -0.009 0.000 1.541 84 M HN 0.286 nan 8.290 nan 0.000 0.462 85 L N 1.708 122.917 121.223 -0.023 0.000 2.292 85 L HA 0.188 4.494 4.340 -0.058 0.000 0.284 85 L C 1.173 178.002 176.870 -0.067 0.000 1.065 85 L CA 0.544 55.357 54.840 -0.045 0.000 0.806 85 L CB 0.719 42.758 42.059 -0.034 0.000 1.175 85 L HN 0.770 nan 8.230 nan 0.000 0.431 86 E N 1.848 121.990 120.200 -0.097 0.000 2.060 86 E HA -0.043 4.272 4.350 -0.058 0.000 0.189 86 E C -0.090 176.432 176.600 -0.130 0.000 0.974 86 E CA 0.700 57.037 56.400 -0.105 0.000 0.808 86 E CB 0.531 30.159 29.700 -0.121 0.000 0.768 86 E HN 0.402 nan 8.360 nan 0.000 0.453 87 K N 0.090 120.390 120.400 -0.167 0.000 2.570 87 K HA 0.343 4.628 4.320 -0.058 0.000 0.256 87 K C -1.861 174.566 176.600 -0.289 0.000 0.939 87 K CA -0.241 55.877 56.287 -0.281 0.000 0.833 87 K CB 1.172 33.443 32.500 -0.381 0.000 1.318 87 K HN -0.016 nan 8.250 nan 0.000 0.433 88 I N 4.722 125.110 120.570 -0.303 0.000 2.353 88 I HA 0.363 4.498 4.170 -0.058 0.000 0.293 88 I C -0.793 175.154 176.117 -0.283 0.000 0.992 88 I CA -0.755 60.450 61.300 -0.159 0.000 1.268 88 I CB 0.824 38.785 38.000 -0.065 0.000 1.387 88 I HN 0.532 nan 8.210 nan 0.000 0.478 89 Y N 6.502 126.906 120.300 0.173 0.000 2.326 89 Y HA 0.496 5.011 4.550 -0.059 0.000 0.331 89 Y C -0.093 176.041 175.900 0.390 0.000 0.962 89 Y CA -0.809 57.441 58.100 0.249 0.000 1.167 89 Y CB 1.173 39.780 38.460 0.245 0.000 1.148 89 Y HN 0.229 nan 8.280 nan 0.000 0.463 90 I N 3.102 123.928 120.570 0.426 0.000 2.412 90 I HA 0.153 4.288 4.170 -0.058 0.000 0.296 90 I C 0.447 176.664 176.117 0.166 0.000 0.987 90 I CA -0.768 60.687 61.300 0.258 0.000 1.180 90 I CB 1.175 39.272 38.000 0.162 0.000 1.340 90 I HN 0.649 nan 8.210 nan 0.000 0.455 91 H N 8.102 126.960 119.070 -0.354 0.000 3.125 91 H HA 0.018 4.538 4.556 -0.059 0.000 0.310 91 H C -1.474 173.749 175.328 -0.175 0.000 0.980 91 H CA -0.425 55.187 56.048 -0.726 0.000 1.422 91 H CB 1.307 30.595 29.762 -0.789 0.000 1.432 91 H HN 0.328 nan 8.280 nan 0.000 0.577 92 P HA -0.061 nan 4.420 nan 0.000 0.223 92 P C 0.527 177.902 177.300 0.125 0.000 1.151 92 P CA 1.035 64.175 63.100 0.066 0.000 0.787 92 P CB 0.277 32.003 31.700 0.043 0.000 0.788 93 R N -1.333 119.285 120.500 0.197 0.000 2.466 93 R HA 0.110 4.415 4.340 -0.058 0.000 0.279 93 R C 0.247 176.614 176.300 0.112 0.000 0.976 93 R CA -0.658 55.523 56.100 0.135 0.000 1.081 93 R CB -0.551 29.820 30.300 0.119 0.000 1.215 93 R HN 0.125 nan 8.270 nan 0.000 0.546 94 Y N 2.621 122.948 120.300 0.045 0.000 2.745 94 Y HA -0.075 4.440 4.550 -0.057 0.000 0.335 94 Y C 0.041 175.942 175.900 0.003 0.000 1.212 94 Y CA -0.586 57.526 58.100 0.018 0.000 1.535 94 Y CB -0.078 38.448 38.460 0.109 0.000 1.220 94 Y HN -0.092 nan 8.280 nan 0.000 0.531 95 N N 8.613 127.141 118.700 -0.287 0.000 3.083 95 N HA 0.026 4.732 4.740 -0.058 0.000 0.260 95 N C -0.335 174.832 175.510 -0.573 0.000 1.163 95 N CA -0.554 52.213 53.050 -0.472 0.000 1.060 95 N CB -0.276 38.044 38.487 -0.278 0.000 1.345 95 N HN 0.776 nan 8.380 nan 0.000 0.515 96 W N 3.201 123.996 121.300 -0.841 0.000 2.423 96 W HA 0.179 4.804 4.660 -0.057 0.000 0.447 96 W C 0.882 177.208 176.519 -0.322 0.000 0.711 96 W CA -0.608 56.369 57.345 -0.614 0.000 2.283 96 W CB -0.772 28.315 29.460 -0.622 0.000 0.914 96 W HN 0.486 nan 8.180 nan 0.000 0.641 97 E N 3.138 123.149 120.200 -0.316 0.000 2.239 97 E HA -0.370 3.945 4.350 -0.058 0.000 0.240 97 E C 1.154 177.585 176.600 -0.282 0.000 1.079 97 E CA 3.129 59.376 56.400 -0.256 0.000 0.991 97 E CB -0.205 29.354 29.700 -0.236 0.000 0.863 97 E HN 0.458 nan 8.360 nan 0.000 0.491 98 N N -0.941 117.583 118.700 -0.293 0.000 2.184 98 N HA 0.037 4.742 4.740 -0.058 0.000 0.234 98 N C 0.144 175.436 175.510 -0.362 0.000 1.282 98 N CA 0.119 52.935 53.050 -0.390 0.000 0.877 98 N CB 0.636 38.938 38.487 -0.310 0.000 1.184 98 N HN 0.245 nan 8.380 nan 0.000 0.510 99 L N 0.481 121.578 121.223 -0.209 0.000 4.089 99 L HA -0.195 4.110 4.340 -0.058 0.000 0.408 99 L C -0.592 176.340 176.870 0.103 0.000 1.184 99 L CA 0.246 55.090 54.840 0.008 0.000 0.947 99 L CB -2.141 39.897 42.059 -0.035 0.000 2.066 99 L HN 0.345 nan 8.230 nan 0.000 0.851 100 D N 1.616 122.018 120.400 0.004 0.000 2.488 100 D HA 0.166 4.771 4.640 -0.058 0.000 0.238 100 D C 0.788 177.119 176.300 0.051 0.000 1.138 100 D CA 0.488 54.503 54.000 0.024 0.000 0.873 100 D CB 0.394 41.167 40.800 -0.045 0.000 1.183 100 D HN 0.267 nan 8.370 nan 0.000 0.458 101 R N 1.707 122.199 120.500 -0.013 0.000 3.267 101 R HA -0.221 4.084 4.340 -0.058 0.000 0.254 101 R C -0.724 175.559 176.300 -0.029 0.000 0.993 101 R CA 0.391 56.388 56.100 -0.171 0.000 0.670 101 R CB -1.989 27.993 30.300 -0.530 0.000 1.125 101 R HN 0.448 nan 8.270 nan 0.000 0.434 102 D N 1.463 121.918 120.400 0.092 0.000 2.508 102 D HA 0.401 5.006 4.640 -0.058 0.000 0.224 102 D C -0.117 176.181 176.300 -0.003 0.000 1.171 102 D CA 0.050 54.102 54.000 0.087 0.000 1.006 102 D CB 0.061 41.019 40.800 0.262 0.000 1.073 102 D HN 0.440 nan 8.370 nan 0.000 0.513 103 I N 1.250 121.755 120.570 -0.108 0.000 2.787 103 I HA 0.631 4.766 4.170 -0.058 0.000 0.294 103 I C -1.876 174.250 176.117 0.016 0.000 1.365 103 I CA -0.530 60.773 61.300 0.006 0.000 1.029 103 I CB 1.678 39.727 38.000 0.081 0.000 1.313 103 I HN 0.301 nan 8.210 nan 0.000 0.431 104 A N 7.052 129.992 122.820 0.200 0.000 2.574 104 A HA 0.796 5.081 4.320 -0.058 0.000 0.297 104 A C -2.098 175.743 177.584 0.428 0.000 1.062 104 A CA -0.505 51.740 52.037 0.348 0.000 0.686 104 A CB 1.682 20.782 19.000 0.167 0.000 1.285 104 A HN 0.606 nan 8.150 nan 0.000 0.403 105 L N 1.296 122.841 121.223 0.536 0.000 2.331 105 L HA 0.698 5.003 4.340 -0.058 0.000 0.275 105 L C -0.295 176.880 176.870 0.507 0.000 1.022 105 L CA -0.338 54.795 54.840 0.488 0.000 0.812 105 L CB 1.873 44.175 42.059 0.405 0.000 1.257 105 L HN 0.743 nan 8.230 nan 0.000 0.435 106 M N 2.999 122.868 119.600 0.448 0.000 2.259 106 M HA 0.372 4.817 4.480 -0.058 0.000 0.304 106 M C -0.787 175.580 176.300 0.112 0.000 1.019 106 M CA -0.532 54.922 55.300 0.258 0.000 0.922 106 M CB 2.256 34.947 32.600 0.152 0.000 1.600 106 M HN 0.343 nan 8.290 nan 0.000 0.433 107 K N 4.015 124.319 120.400 -0.159 0.000 2.183 107 K HA 0.619 4.904 4.320 -0.058 0.000 0.274 107 K C -1.278 175.107 176.600 -0.358 0.000 1.009 107 K CA -0.472 55.400 56.287 -0.692 0.000 0.888 107 K CB 0.961 32.891 32.500 -0.949 0.000 1.078 107 K HN 0.709 nan 8.250 nan 0.000 0.459 108 L N 4.988 126.003 121.223 -0.346 0.000 2.371 108 L HA 0.191 4.496 4.340 -0.058 0.000 0.272 108 L C 1.456 178.233 176.870 -0.155 0.000 1.124 108 L CA -0.588 54.148 54.840 -0.172 0.000 0.816 108 L CB 1.024 43.020 42.059 -0.105 0.000 1.129 108 L HN 0.777 nan 8.230 nan 0.000 0.448 109 K N 1.738 122.081 120.400 -0.095 0.000 2.063 109 K HA -0.103 4.182 4.320 -0.058 0.000 0.208 109 K C 0.072 176.634 176.600 -0.063 0.000 1.048 109 K CA 1.469 57.712 56.287 -0.072 0.000 0.928 109 K CB 0.046 32.518 32.500 -0.047 0.000 0.713 109 K HN 0.588 nan 8.250 nan 0.000 0.442 110 K N 0.695 121.063 120.400 -0.054 0.000 2.477 110 K HA 0.373 4.658 4.320 -0.058 0.000 0.255 110 K C -2.921 173.653 176.600 -0.043 0.000 0.952 110 K CA -2.139 54.122 56.287 -0.044 0.000 0.826 110 K CB 1.744 34.227 32.500 -0.028 0.000 1.331 110 K HN -0.233 nan 8.250 nan 0.000 0.437 111 P HA -0.020 nan 4.420 nan 0.000 0.271 111 P C -0.325 176.958 177.300 -0.027 0.000 1.218 111 P CA -0.476 62.597 63.100 -0.044 0.000 0.780 111 P CB 0.980 32.639 31.700 -0.069 0.000 0.901 112 V N 2.303 122.223 119.914 0.010 0.000 2.644 112 V HA 0.521 4.606 4.120 -0.058 0.000 0.295 112 V C 0.041 176.137 176.094 0.003 0.000 1.053 112 V CA -0.668 61.663 62.300 0.052 0.000 0.987 112 V CB 1.001 32.904 31.823 0.133 0.000 1.006 112 V HN 0.764 nan 8.190 nan 0.000 0.472 113 A N 6.377 129.215 122.820 0.029 0.000 2.362 113 A HA 0.618 4.903 4.320 -0.058 0.000 0.276 113 A C -0.383 177.311 177.584 0.182 0.000 1.153 113 A CA -0.349 51.688 52.037 0.000 0.000 0.813 113 A CB -0.133 18.881 19.000 0.023 0.000 1.081 113 A HN 0.659 nan 8.150 nan 0.000 0.507 114 F N 1.671 121.646 119.950 0.040 0.000 2.444 114 F HA 0.515 5.005 4.527 -0.061 0.000 0.331 114 F C 1.315 177.156 175.800 0.068 0.000 1.167 114 F CA -0.060 57.974 58.000 0.057 0.000 1.262 114 F CB 0.867 39.894 39.000 0.044 0.000 1.196 114 F HN 0.783 nan 8.300 nan 0.000 0.583 115 S N -0.513 115.350 115.700 0.273 0.000 2.724 115 S HA 0.310 4.745 4.470 -0.058 0.000 0.278 115 S C 0.016 174.600 174.600 -0.027 0.000 1.190 115 S CA -0.751 57.523 58.200 0.124 0.000 0.860 115 S CB 1.181 64.477 63.200 0.160 0.000 1.206 115 S HN 0.326 nan 8.310 nan 0.000 0.507 116 D N -0.022 120.212 120.400 -0.275 0.000 2.263 116 D HA 0.050 4.655 4.640 -0.058 0.000 0.208 116 D C 0.697 176.615 176.300 -0.637 0.000 0.971 116 D CA 1.541 55.199 54.000 -0.571 0.000 0.867 116 D CB -0.274 39.975 40.800 -0.920 0.000 0.929 116 D HN 0.609 nan 8.370 nan 0.000 0.492 117 Y N -0.823 119.456 120.300 -0.034 0.000 2.445 117 Y HA 0.369 4.903 4.550 -0.027 0.000 0.247 117 Y C 0.636 176.505 175.900 -0.052 0.000 1.129 117 Y CA -0.256 57.803 58.100 -0.067 0.000 1.251 117 Y CB 0.826 39.257 38.460 -0.049 0.000 1.176 117 Y HN -0.200 nan 8.280 nan 0.000 0.522 118 I N 0.613 121.248 120.570 0.107 0.000 2.439 118 I HA 0.356 4.491 4.170 -0.058 0.000 0.283 118 I C -1.245 174.888 176.117 0.026 0.000 1.023 118 I CA -0.473 60.888 61.300 0.102 0.000 1.100 118 I CB 1.447 39.562 38.000 0.191 0.000 1.238 118 I HN 0.076 nan 8.210 nan 0.000 0.445 119 H N 7.046 125.992 119.070 -0.206 0.000 3.085 119 H HA 0.430 4.950 4.556 -0.060 0.000 0.356 119 H C -2.918 172.304 175.328 -0.176 0.000 1.178 119 H CA -1.024 54.777 56.048 -0.411 0.000 1.214 119 H CB 3.179 32.813 29.762 -0.214 0.000 1.881 119 H HN 0.215 nan 8.280 nan 0.000 0.538 120 P HA 0.122 nan 4.420 nan 0.000 0.277 120 P C -0.665 176.708 177.300 0.121 0.000 1.240 120 P CA -0.380 62.667 63.100 -0.088 0.000 0.798 120 P CB 1.695 33.271 31.700 -0.207 0.000 0.979 121 V N 2.589 122.481 119.914 -0.036 0.000 2.785 121 V HA 0.194 4.279 4.120 -0.058 0.000 0.300 121 V C -0.034 175.883 176.094 -0.295 0.000 1.062 121 V CA -0.363 61.632 62.300 -0.508 0.000 1.029 121 V CB 0.949 32.182 31.823 -0.984 0.000 1.024 121 V HN 0.689 nan 8.190 nan 0.000 0.477 122 C N 6.042 125.110 119.300 -0.386 0.000 2.539 122 C HA 0.466 4.891 4.460 -0.058 0.000 0.392 122 C C 0.216 175.162 174.990 -0.073 0.000 1.269 122 C CA -0.852 57.986 59.018 -0.300 0.000 2.250 122 C CB -0.229 27.060 27.740 -0.751 0.000 2.584 122 C HN 0.703 nan 8.230 nan 0.000 0.589 123 L N 4.605 125.886 121.223 0.096 0.000 2.322 123 L HA 0.440 4.745 4.340 -0.058 0.000 0.279 123 L C -1.925 175.170 176.870 0.375 0.000 1.036 123 L CA -1.436 53.535 54.840 0.218 0.000 0.807 123 L CB 1.245 43.396 42.059 0.153 0.000 1.226 123 L HN 0.450 nan 8.230 nan 0.000 0.433 124 P HA 0.118 nan 4.420 nan 0.000 0.275 124 P C -1.455 175.958 177.300 0.190 0.000 1.227 124 P CA -0.482 62.717 63.100 0.164 0.000 0.781 124 P CB 0.795 32.525 31.700 0.049 0.000 0.906 125 D N 0.416 120.819 120.400 0.004 0.000 2.312 125 D HA 0.167 4.772 4.640 -0.058 0.000 0.248 125 D C 1.414 177.500 176.300 -0.357 0.000 1.086 125 D CA -0.843 53.151 54.000 -0.009 0.000 0.948 125 D CB 0.974 41.757 40.800 -0.029 0.000 1.162 125 D HN 0.247 nan 8.370 nan 0.000 0.446 126 R N 0.093 120.347 120.500 -0.410 0.000 2.117 126 R HA -0.231 4.074 4.340 -0.058 0.000 0.243 126 R C 1.085 177.065 176.300 -0.533 0.000 1.143 126 R CA 1.588 57.170 56.100 -0.864 0.000 0.968 126 R CB -0.010 30.139 30.300 -0.252 0.000 0.863 126 R HN 0.543 nan 8.270 nan 0.000 0.444 127 E N -0.109 119.906 120.200 -0.309 0.000 2.072 127 E HA -0.019 4.296 4.350 -0.058 0.000 0.190 127 E C 0.315 176.753 176.600 -0.271 0.000 0.982 127 E CA 1.014 57.274 56.400 -0.233 0.000 0.803 127 E CB -0.168 29.442 29.700 -0.150 0.000 0.755 127 E HN 0.128 nan 8.360 nan 0.000 0.453 128 T N 1.647 116.003 114.554 -0.330 0.000 2.792 128 T HA 0.120 4.435 4.350 -0.058 0.000 0.286 128 T C 0.895 175.381 174.700 -0.358 0.000 0.970 128 T CA 0.616 62.482 62.100 -0.391 0.000 1.187 128 T CB 0.051 68.522 68.868 -0.662 0.000 0.915 128 T HN 0.226 nan 8.240 nan 0.000 0.529 129 L N 1.683 122.852 121.223 -0.089 0.000 2.058 129 L HA -0.133 4.172 4.340 -0.058 0.000 0.485 129 L C 0.589 177.407 176.870 -0.088 0.000 0.735 129 L CA 0.372 55.221 54.840 0.015 0.000 2.852 129 L CB -0.927 41.098 42.059 -0.057 0.000 0.918 129 L HN 0.520 nan 8.230 nan 0.000 0.669 130 L N 2.728 123.808 121.223 -0.238 0.000 2.480 130 L HA 0.220 4.525 4.340 -0.058 0.000 0.243 130 L C 0.308 176.954 176.870 -0.373 0.000 1.315 130 L CA 0.443 55.071 54.840 -0.354 0.000 1.231 130 L CB 0.132 41.940 42.059 -0.419 0.000 1.444 130 L HN 0.206 nan 8.230 nan 0.000 0.409 131 Q N 1.068 120.576 119.800 -0.486 0.000 2.377 131 Q HA 0.586 4.891 4.340 -0.058 0.000 0.271 131 Q C -0.171 175.562 176.000 -0.445 0.000 1.077 131 Q CA -0.872 54.578 55.803 -0.589 0.000 0.820 131 Q CB 2.753 30.834 28.738 -1.095 0.000 1.347 131 Q HN 0.480 nan 8.270 nan 0.000 0.444 132 A N 0.676 123.316 122.820 -0.301 0.000 2.540 132 A HA 0.398 4.683 4.320 -0.058 0.000 0.239 132 A C 1.204 178.728 177.584 -0.101 0.000 1.061 132 A CA 1.185 53.115 52.037 -0.179 0.000 0.758 132 A CB -0.640 18.275 19.000 -0.142 0.000 0.991 132 A HN 1.051 nan 8.150 nan 0.000 0.502 133 G N 0.677 109.467 108.800 -0.016 0.000 2.299 133 G HA2 -0.233 3.692 3.960 -0.058 0.000 0.237 133 G HA3 -0.233 3.692 3.960 -0.058 0.000 0.237 133 G C 0.114 175.134 174.900 0.199 0.000 1.027 133 G CA 0.350 45.498 45.100 0.080 0.000 0.619 133 G HN 0.802 nan 8.290 nan 0.000 0.513 134 Y N 2.251 122.513 120.300 -0.063 0.000 2.442 134 Y HA 0.501 5.016 4.550 -0.058 0.000 0.330 134 Y C 1.182 177.063 175.900 -0.033 0.000 1.129 134 Y CA -0.565 57.501 58.100 -0.057 0.000 1.365 134 Y CB 0.552 38.965 38.460 -0.079 0.000 1.233 134 Y HN 0.146 nan 8.280 nan 0.000 0.529 135 K N 2.096 122.542 120.400 0.077 0.000 2.172 135 K HA 0.606 4.891 4.320 -0.058 0.000 0.276 135 K C 0.458 177.045 176.600 -0.023 0.000 1.013 135 K CA -0.459 55.848 56.287 0.033 0.000 0.913 135 K CB 1.339 33.838 32.500 -0.001 0.000 1.055 135 K HN 0.859 nan 8.250 nan 0.000 0.461 136 G N 1.270 109.984 108.800 -0.143 0.000 3.016 136 G HA2 0.533 4.458 3.960 -0.058 0.000 0.270 136 G HA3 0.533 4.458 3.960 -0.058 0.000 0.270 136 G C -1.279 173.261 174.900 -0.600 0.000 1.352 136 G CA -0.595 44.131 45.100 -0.623 0.000 1.060 136 G HN 0.530 nan 8.290 nan 0.000 0.538 137 R N -1.175 118.930 120.500 -0.658 0.000 2.575 137 R HA 0.602 4.907 4.340 -0.058 0.000 0.293 137 R C -1.919 174.223 176.300 -0.264 0.000 0.983 137 R CA -0.563 55.366 56.100 -0.284 0.000 0.887 137 R CB 2.244 32.518 30.300 -0.042 0.000 1.184 137 R HN 0.539 nan 8.270 nan 0.000 0.445 138 V N 3.389 123.250 119.914 -0.089 0.000 2.769 138 V HA 0.730 4.815 4.120 -0.058 0.000 0.312 138 V C -1.072 175.032 176.094 0.017 0.000 1.061 138 V CA -0.165 62.160 62.300 0.041 0.000 0.931 138 V CB 2.331 34.283 31.823 0.214 0.000 1.010 138 V HN 1.016 nan 8.190 nan 0.000 0.433 139 T N 2.294 116.853 114.554 0.008 0.000 2.900 139 T HA 0.979 5.294 4.350 -0.058 0.000 0.295 139 T C -0.189 174.427 174.700 -0.141 0.000 1.044 139 T CA -0.249 61.788 62.100 -0.106 0.000 0.995 139 T CB 1.639 70.402 68.868 -0.174 0.000 1.072 139 T HN 1.727 nan 8.240 nan 0.000 0.473 140 G N -0.117 108.514 108.800 -0.282 0.000 2.368 140 G HA2 0.414 4.339 3.960 -0.058 0.000 0.293 140 G HA3 0.414 4.339 3.960 -0.058 0.000 0.293 140 G C -1.197 173.518 174.900 -0.309 0.000 1.467 140 G CA -0.886 44.051 45.100 -0.272 0.000 0.804 140 G HN 0.679 nan 8.290 nan 0.000 0.535 141 W N 1.247 122.570 121.300 0.039 0.000 3.194 141 W HA 0.385 5.012 4.660 -0.055 0.000 0.408 141 W C 1.027 177.569 176.519 0.038 0.000 1.072 141 W CA -0.180 57.179 57.345 0.024 0.000 1.953 141 W CB 0.754 30.227 29.460 0.021 0.000 1.091 141 W HN 0.791 nan 8.180 nan 0.000 0.699 142 G N 1.333 110.257 108.800 0.207 0.000 2.588 142 G HA2 0.018 3.943 3.960 -0.058 0.000 0.278 142 G HA3 0.018 3.943 3.960 -0.058 0.000 0.278 142 G C 0.217 175.187 174.900 0.117 0.000 1.307 142 G CA -0.545 44.649 45.100 0.158 0.000 1.016 142 G HN -0.103 nan 8.290 nan 0.000 0.503 143 N N -0.477 118.282 118.700 0.097 0.000 2.356 143 N HA -0.022 4.683 4.740 -0.058 0.000 0.252 143 N C 1.354 176.904 175.510 0.066 0.000 1.241 143 N CA -0.003 53.093 53.050 0.076 0.000 0.861 143 N CB 1.007 39.534 38.487 0.067 0.000 1.075 143 N HN 0.329 nan 8.380 nan 0.000 0.461 144 L N 0.760 122.017 121.223 0.056 0.000 2.492 144 L HA 0.030 4.335 4.340 -0.058 0.000 0.223 144 L C 0.949 177.844 176.870 0.042 0.000 1.132 144 L CA 0.670 55.538 54.840 0.047 0.000 0.850 144 L CB -0.284 41.799 42.059 0.041 0.000 0.966 144 L HN 0.610 nan 8.230 nan 0.000 0.454 145 K N -1.202 119.224 120.400 0.043 0.000 2.658 145 K HA 0.291 4.576 4.320 -0.058 0.000 0.293 145 K C -0.989 175.634 176.600 0.038 0.000 1.026 145 K CA -0.794 55.516 56.287 0.037 0.000 0.871 145 K CB 1.639 34.157 32.500 0.031 0.000 1.524 145 K HN -0.242 nan 8.250 nan 0.000 0.400 151 Q N 1.557 121.386 119.800 0.049 0.000 2.342 151 Q HA 0.597 4.902 4.340 -0.058 0.000 0.267 151 Q C -2.503 173.537 176.000 0.066 0.000 1.038 151 Q CA -1.643 54.199 55.803 0.065 0.000 0.832 151 Q CB 2.994 31.772 28.738 0.067 0.000 1.323 151 Q HN 0.373 nan 8.270 nan 0.000 0.448 152 P HA 0.059 nan 4.420 nan 0.000 0.276 152 P C -0.077 177.270 177.300 0.078 0.000 1.244 152 P CA -0.206 62.939 63.100 0.074 0.000 0.801 152 P CB 1.801 33.550 31.700 0.081 0.000 1.006 153 S N 0.979 116.707 115.700 0.047 0.000 2.371 153 S HA 0.015 4.450 4.470 -0.058 0.000 0.224 153 S C 0.938 175.553 174.600 0.025 0.000 1.029 153 S CA 1.046 59.265 58.200 0.032 0.000 0.978 153 S CB -0.461 62.750 63.200 0.018 0.000 0.833 153 S HN 0.458 nan 8.310 nan 0.000 0.466 154 V N -0.860 119.046 119.914 -0.012 0.000 3.126 154 V HA 0.674 4.759 4.120 -0.058 0.000 0.314 154 V C -0.193 175.848 176.094 -0.089 0.000 1.138 154 V CA -1.510 60.705 62.300 -0.143 0.000 1.034 154 V CB 1.063 32.578 31.823 -0.512 0.000 1.075 154 V HN 0.259 nan 8.190 nan 0.000 0.442 155 L N 2.486 123.579 121.223 -0.216 0.000 2.593 155 L HA 0.190 4.496 4.340 -0.058 0.000 0.287 155 L C 0.240 176.913 176.870 -0.327 0.000 1.243 155 L CA 1.323 55.826 54.840 -0.562 0.000 0.890 155 L CB -0.126 41.568 42.059 -0.608 0.000 1.134 155 L HN 0.836 nan 8.230 nan 0.000 0.502 156 Q N 3.721 123.342 119.800 -0.298 0.000 2.248 156 Q HA 0.616 4.921 4.340 -0.058 0.000 0.263 156 Q C -1.122 174.791 176.000 -0.145 0.000 1.007 156 Q CA -0.582 55.131 55.803 -0.150 0.000 0.877 156 Q CB 2.311 31.001 28.738 -0.079 0.000 1.315 156 Q HN 0.562 nan 8.270 nan 0.000 0.454 157 V N 1.032 120.898 119.914 -0.081 0.000 2.760 157 V HA 0.744 4.829 4.120 -0.058 0.000 0.309 157 V C -1.581 174.505 176.094 -0.014 0.000 1.077 157 V CA -0.630 61.633 62.300 -0.063 0.000 0.910 157 V CB 2.146 33.924 31.823 -0.074 0.000 1.008 157 V HN 0.520 nan 8.190 nan 0.000 0.424 158 V N 6.552 126.470 119.914 0.007 0.000 2.851 158 V HA 0.654 4.739 4.120 -0.058 0.000 0.307 158 V C -1.190 174.930 176.094 0.043 0.000 1.129 158 V CA -0.658 61.669 62.300 0.046 0.000 0.932 158 V CB 2.591 34.462 31.823 0.080 0.000 1.024 158 V HN 0.993 nan 8.190 nan 0.000 0.426 159 N N 6.202 124.943 118.700 0.068 0.000 2.438 159 N HA 0.711 5.416 4.740 -0.058 0.000 0.282 159 N C -1.129 174.426 175.510 0.076 0.000 1.037 159 N CA -0.154 52.922 53.050 0.044 0.000 0.942 159 N CB 1.815 40.340 38.487 0.063 0.000 1.136 159 N HN 0.607 nan 8.380 nan 0.000 0.481 160 L N 2.438 123.660 121.223 -0.001 0.000 2.422 160 L HA 0.523 4.828 4.340 -0.058 0.000 0.264 160 L C -2.468 174.368 176.870 -0.057 0.000 0.984 160 L CA -1.962 52.842 54.840 -0.060 0.000 0.819 160 L CB 3.092 45.196 42.059 0.076 0.000 1.330 160 L HN 0.252 nan 8.230 nan 0.000 0.410 161 P HA 0.246 nan 4.420 nan 0.000 0.280 161 P C -0.360 176.913 177.300 -0.044 0.000 1.244 161 P CA -0.200 62.828 63.100 -0.119 0.000 0.784 161 P CB 0.961 32.528 31.700 -0.222 0.000 0.913 162 I N 2.342 122.918 120.570 0.010 0.000 2.752 162 I HA 0.032 4.167 4.170 -0.058 0.000 0.287 162 I C 0.648 176.690 176.117 -0.124 0.000 1.188 162 I CA 0.103 61.361 61.300 -0.070 0.000 1.427 162 I CB 0.418 38.328 38.000 -0.149 0.000 1.365 162 I HN 0.058 nan 8.210 nan 0.000 0.585 163 V N 5.746 125.553 119.914 -0.179 0.000 2.630 163 V HA 0.199 4.284 4.120 -0.058 0.000 0.305 163 V C 0.089 176.050 176.094 -0.221 0.000 1.046 163 V CA -0.910 61.237 62.300 -0.255 0.000 0.934 163 V CB 1.773 33.299 31.823 -0.495 0.000 1.003 163 V HN 0.689 nan 8.190 nan 0.000 0.451 164 E N 4.477 124.564 120.200 -0.188 0.000 2.392 164 E HA 0.128 4.443 4.350 -0.058 0.000 0.264 164 E C 0.673 177.198 176.600 -0.126 0.000 1.024 164 E CA -0.334 55.985 56.400 -0.136 0.000 0.903 164 E CB 0.811 30.450 29.700 -0.101 0.000 0.963 164 E HN 0.482 nan 8.360 nan 0.000 0.432 165 R N 1.557 122.012 120.500 -0.075 0.000 2.105 165 R HA -0.123 4.182 4.340 -0.058 0.000 0.239 165 R C -0.698 175.595 176.300 -0.013 0.000 1.135 165 R CA 1.614 57.697 56.100 -0.029 0.000 0.967 165 R CB -1.237 29.069 30.300 0.009 0.000 0.861 165 R HN 0.442 nan 8.270 nan 0.000 0.442 166 P HA -0.065 nan 4.420 nan 0.000 0.219 166 P C 1.392 178.690 177.300 -0.004 0.000 1.150 166 P CA 0.881 63.982 63.100 0.001 0.000 0.814 166 P CB 0.070 31.768 31.700 -0.004 0.000 0.787 167 V N -0.665 119.216 119.914 -0.054 0.000 2.379 167 V HA -0.249 3.836 4.120 -0.058 0.000 0.245 167 V C 2.513 178.549 176.094 -0.096 0.000 1.044 167 V CA 1.782 64.034 62.300 -0.080 0.000 1.036 167 V CB -1.530 30.189 31.823 -0.172 0.000 0.664 167 V HN 0.194 nan 8.190 nan 0.000 0.453 168 c N 0.074 118.577 118.600 -0.161 0.000 2.376 168 c HA -0.232 4.303 4.570 -0.058 0.000 0.275 168 c C 2.790 177.004 174.090 0.206 0.000 1.200 168 c CA 1.377 57.672 56.329 -0.056 0.000 1.756 168 c CB -1.035 41.426 42.510 -0.082 0.000 2.050 168 c HN 0.531 nan 8.230 nan 0.000 0.460 169 K N 0.248 120.739 120.400 0.151 0.000 2.057 169 K HA -0.122 4.163 4.320 -0.058 0.000 0.206 169 K C 1.290 177.979 176.600 0.148 0.000 1.050 169 K CA 1.424 57.812 56.287 0.168 0.000 0.935 169 K CB -0.273 32.293 32.500 0.110 0.000 0.715 169 K HN 0.452 nan 8.250 nan 0.000 0.439 170 D N -0.054 120.415 120.400 0.116 0.000 2.363 170 D HA -0.059 4.546 4.640 -0.058 0.000 0.226 170 D C 1.476 177.863 176.300 0.145 0.000 1.020 170 D CA 0.653 54.718 54.000 0.108 0.000 0.892 170 D CB 0.184 41.032 40.800 0.080 0.000 0.900 170 D HN 0.160 nan 8.370 nan 0.000 0.531 171 S N -1.702 114.124 115.700 0.210 0.000 2.575 171 S HA 0.089 4.524 4.470 -0.058 0.000 0.215 171 S C 0.852 175.590 174.600 0.231 0.000 0.966 171 S CA -0.192 58.163 58.200 0.258 0.000 0.911 171 S CB 0.570 64.029 63.200 0.430 0.000 0.780 171 S HN 0.047 nan 8.310 nan 0.000 0.514 172 T N 0.036 114.716 114.554 0.211 0.000 2.843 172 T HA 0.492 4.807 4.350 -0.058 0.000 0.302 172 T C -0.128 174.640 174.700 0.113 0.000 1.232 172 T CA -0.792 61.418 62.100 0.183 0.000 1.009 172 T CB 1.635 70.657 68.868 0.258 0.000 1.254 172 T HN 0.138 nan 8.240 nan 0.000 0.504 173 R N 1.143 121.684 120.500 0.068 0.000 2.280 173 R HA 0.292 4.598 4.340 -0.058 0.000 0.195 173 R C 0.663 176.952 176.300 -0.018 0.000 0.935 173 R CA -0.109 56.004 56.100 0.022 0.000 1.033 173 R CB 0.158 30.460 30.300 0.004 0.000 0.964 173 R HN 0.452 nan 8.270 nan 0.000 0.489 174 I N 1.890 122.438 120.570 -0.036 0.000 2.754 174 I HA -0.002 4.133 4.170 -0.058 0.000 0.285 174 I C 0.814 176.892 176.117 -0.065 0.000 1.166 174 I CA -0.045 61.174 61.300 -0.135 0.000 1.417 174 I CB 0.322 38.119 38.000 -0.339 0.000 1.382 174 I HN 0.032 nan 8.210 nan 0.000 0.588 175 R N 5.630 126.071 120.500 -0.098 0.000 2.242 175 R HA 0.272 4.577 4.340 -0.058 0.000 0.334 175 R C -0.688 175.606 176.300 -0.011 0.000 1.071 175 R CA -0.576 55.498 56.100 -0.043 0.000 0.922 175 R CB 0.270 30.533 30.300 -0.061 0.000 1.023 175 R HN 0.351 nan 8.270 nan 0.000 0.458 176 I N 4.092 124.701 120.570 0.066 0.000 2.472 176 I HA 0.158 4.293 4.170 -0.058 0.000 0.290 176 I C 0.990 177.178 176.117 0.119 0.000 1.016 176 I CA -0.078 61.310 61.300 0.147 0.000 1.348 176 I CB 1.181 39.326 38.000 0.243 0.000 1.417 176 I HN 0.700 nan 8.210 nan 0.000 0.521 177 T N 0.064 114.701 114.554 0.138 0.000 2.926 177 T HA 0.378 4.694 4.350 -0.058 0.000 0.289 177 T C 0.505 175.279 174.700 0.123 0.000 1.054 177 T CA -0.668 61.489 62.100 0.095 0.000 1.015 177 T CB 1.780 70.683 68.868 0.058 0.000 1.167 177 T HN 0.406 nan 8.240 nan 0.000 0.526 178 D N 0.425 120.871 120.400 0.078 0.000 2.350 178 D HA -0.024 4.581 4.640 -0.058 0.000 0.216 178 D C 1.109 177.448 176.300 0.065 0.000 0.968 178 D CA 0.620 54.662 54.000 0.071 0.000 0.894 178 D CB -0.123 40.685 40.800 0.013 0.000 0.909 178 D HN 0.453 nan 8.370 nan 0.000 0.520 179 N N -0.136 118.608 118.700 0.074 0.000 2.383 179 N HA 0.063 4.768 4.740 -0.058 0.000 0.192 179 N C 0.217 175.866 175.510 0.232 0.000 1.141 179 N CA 0.254 53.361 53.050 0.094 0.000 0.851 179 N CB 0.453 38.953 38.487 0.022 0.000 0.976 179 N HN 0.297 nan 8.380 nan 0.000 0.465 180 M N 0.065 119.836 119.600 0.285 0.000 2.591 180 M HA 0.475 4.920 4.480 -0.058 0.000 0.306 180 M C -0.993 175.522 176.300 0.359 0.000 1.190 180 M CA -1.071 54.411 55.300 0.303 0.000 0.889 180 M CB 2.413 35.226 32.600 0.355 0.000 1.728 180 M HN -0.073 nan 8.290 nan 0.000 0.458 181 F N -0.071 119.945 119.950 0.110 0.000 2.629 181 F HA 0.900 5.392 4.527 -0.059 0.000 0.316 181 F C -0.950 174.702 175.800 -0.247 0.000 1.081 181 F CA -1.408 56.548 58.000 -0.073 0.000 0.954 181 F CB 0.925 39.803 39.000 -0.203 0.000 1.337 181 F HN 0.829 nan 8.300 nan 0.000 0.474 182 c N 1.793 120.232 118.600 -0.269 0.000 2.667 182 c HA 1.016 5.552 4.570 -0.058 0.000 0.323 182 c C -0.615 173.331 174.090 -0.240 0.000 1.214 182 c CA -0.088 55.870 56.329 -0.619 0.000 1.721 182 c CB 0.746 42.454 42.510 -1.337 0.000 2.275 182 c HN 1.549 nan 8.230 nan 0.000 0.491 183 A N 1.902 124.645 122.820 -0.129 0.000 2.459 183 A HA 0.703 4.988 4.320 -0.058 0.000 0.296 183 A C -1.477 176.189 177.584 0.136 0.000 1.039 183 A CA -0.402 51.633 52.037 -0.003 0.000 0.698 183 A CB 0.569 19.539 19.000 -0.050 0.000 1.261 183 A HN 0.896 nan 8.150 nan 0.000 0.405 184 Y N 1.370 121.785 120.300 0.193 0.000 2.336 184 Y HA 0.225 4.740 4.550 -0.059 0.000 0.331 184 Y C 1.527 177.553 175.900 0.210 0.000 1.211 184 Y CA 0.340 58.538 58.100 0.165 0.000 1.346 184 Y CB 1.099 39.614 38.460 0.091 0.000 1.271 184 Y HN 0.765 nan 8.280 nan 0.000 0.538 185 K N 1.414 122.038 120.400 0.373 0.000 2.432 185 K HA -0.027 4.258 4.320 -0.058 0.000 0.196 185 K C 0.187 176.893 176.600 0.176 0.000 1.038 185 K CA 0.268 56.732 56.287 0.294 0.000 0.986 185 K CB -0.030 32.615 32.500 0.242 0.000 0.782 185 K HN 0.580 nan 8.250 nan 0.000 0.485 186 K N 0.929 121.114 120.400 -0.359 0.000 2.355 186 K HA -0.283 4.002 4.320 -0.058 0.000 0.431 186 K C 0.224 176.563 176.600 -0.435 0.000 1.858 186 K CA 1.431 57.373 56.287 -0.574 0.000 1.425 186 K CB -0.125 31.676 32.500 -1.165 0.000 1.203 186 K HN 0.385 nan 8.250 nan 0.000 0.676 187 R N -0.929 119.448 120.500 -0.206 0.000 3.132 187 R HA 0.769 5.074 4.340 -0.058 0.000 0.257 187 R C -0.410 176.013 176.300 0.204 0.000 1.203 187 R CA -0.684 55.470 56.100 0.091 0.000 1.008 187 R CB 1.259 31.584 30.300 0.041 0.000 1.378 187 R HN 0.964 nan 8.270 nan 0.000 0.448 188 G N 0.165 109.070 108.800 0.174 0.000 2.348 188 G HA2 0.300 4.225 3.960 -0.058 0.000 0.606 188 G HA3 0.300 4.225 3.960 -0.058 0.000 0.606 188 G C -2.082 172.909 174.900 0.151 0.000 1.466 188 G CA -0.117 45.079 45.100 0.159 0.000 0.950 188 G HN 0.765 nan 8.290 nan 0.000 0.657 189 D N -0.808 119.667 120.400 0.124 0.000 2.694 189 D HA 0.736 5.341 4.640 -0.058 0.000 0.260 189 D C 0.327 176.700 176.300 0.122 0.000 1.250 189 D CA 0.654 54.729 54.000 0.125 0.000 0.763 189 D CB 1.595 42.444 40.800 0.082 0.000 1.311 189 D HN 1.249 nan 8.370 nan 0.000 0.420 190 A N 0.191 123.094 122.820 0.138 0.000 2.272 190 A HA 0.715 5.000 4.320 -0.058 0.000 0.275 190 A C 0.036 177.666 177.584 0.077 0.000 1.096 190 A CA -0.139 51.967 52.037 0.115 0.000 0.822 190 A CB 0.649 19.727 19.000 0.130 0.000 1.088 190 A HN 0.677 nan 8.150 nan 0.000 0.495 191 c N -1.020 117.629 118.600 0.081 0.000 3.336 191 c HA 0.564 5.099 4.570 -0.058 0.000 0.339 191 c C -0.192 173.954 174.090 0.093 0.000 1.468 191 c CA -0.332 56.043 56.329 0.076 0.000 1.287 191 c CB 0.957 43.510 42.510 0.071 0.000 1.682 191 c HN 1.148 nan 8.230 nan 0.000 0.451 192 E N 0.711 120.965 120.200 0.090 0.000 2.765 192 E HA 0.326 4.641 4.350 -0.058 0.000 0.256 192 E C 1.007 177.675 176.600 0.113 0.000 0.935 192 E CA 1.604 58.065 56.400 0.102 0.000 0.954 192 E CB -0.151 29.598 29.700 0.082 0.000 0.908 192 E HN 1.735 nan 8.360 nan 0.000 0.500 193 G N 4.353 113.233 108.800 0.133 0.000 2.279 193 G HA2 -0.269 3.656 3.960 -0.058 0.000 0.223 193 G HA3 -0.269 3.656 3.960 -0.058 0.000 0.223 193 G C 0.712 175.715 174.900 0.172 0.000 1.015 193 G CA 0.233 45.422 45.100 0.148 0.000 0.621 193 G HN 0.645 nan 8.290 nan 0.000 0.506 194 D N 1.342 121.834 120.400 0.153 0.000 2.317 194 D HA 0.173 4.778 4.640 -0.058 0.000 0.211 194 D C 1.449 177.843 176.300 0.157 0.000 0.966 194 D CA 0.888 54.976 54.000 0.147 0.000 0.876 194 D CB -0.106 40.768 40.800 0.122 0.000 0.927 194 D HN 0.389 nan 8.370 nan 0.000 0.519 195 S N -0.300 115.501 115.700 0.169 0.000 2.817 195 S HA 0.168 4.603 4.470 -0.058 0.000 0.333 195 S C 1.600 176.260 174.600 0.100 0.000 1.227 195 S CA 0.938 59.241 58.200 0.172 0.000 1.027 195 S CB 0.417 63.742 63.200 0.208 0.000 0.732 195 S HN 0.511 nan 8.310 nan 0.000 0.499 196 G N 2.364 111.215 108.800 0.086 0.000 2.205 196 G HA2 -0.210 3.715 3.960 -0.058 0.000 0.261 196 G HA3 -0.210 3.715 3.960 -0.058 0.000 0.261 196 G C 0.439 175.430 174.900 0.151 0.000 0.980 196 G CA 0.098 45.246 45.100 0.079 0.000 0.632 196 G HN 1.170 nan 8.290 nan 0.000 0.533 197 G N 0.561 109.464 108.800 0.172 0.000 2.634 197 G HA2 0.596 4.521 3.960 -0.058 0.000 0.255 197 G HA3 0.596 4.521 3.960 -0.058 0.000 0.255 197 G C -2.104 172.934 174.900 0.230 0.000 1.205 197 G CA -0.292 44.921 45.100 0.189 0.000 0.884 197 G HN 0.340 nan 8.290 nan 0.000 0.549 198 P HA 0.295 nan 4.420 nan 0.000 0.292 198 P C -1.329 176.146 177.300 0.291 0.000 1.283 198 P CA -0.643 62.611 63.100 0.257 0.000 0.835 198 P CB 1.476 33.305 31.700 0.215 0.000 1.017 199 F N 4.946 124.997 119.950 0.168 0.000 2.371 199 F HA 0.391 4.883 4.527 -0.058 0.000 0.363 199 F C -0.380 175.493 175.800 0.121 0.000 1.122 199 F CA -0.470 57.585 58.000 0.092 0.000 1.129 199 F CB 0.570 39.530 39.000 -0.067 0.000 1.173 199 F HN 0.167 nan 8.300 nan 0.000 0.489 200 V N 4.531 124.393 119.914 -0.086 0.000 2.919 200 V HA 0.713 4.798 4.120 -0.058 0.000 0.316 200 V C -0.680 175.445 176.094 0.053 0.000 1.077 200 V CA -1.012 61.340 62.300 0.086 0.000 0.977 200 V CB 2.091 34.022 31.823 0.181 0.000 1.039 200 V HN 0.820 nan 8.190 nan 0.000 0.441 201 M N 2.392 122.097 119.600 0.176 0.000 2.457 201 M HA 0.527 4.972 4.480 -0.058 0.000 0.300 201 M C -0.872 175.359 176.300 -0.115 0.000 1.141 201 M CA -0.547 54.777 55.300 0.040 0.000 0.901 201 M CB 2.715 35.327 32.600 0.020 0.000 1.687 201 M HN 0.791 nan 8.290 nan 0.000 0.449 202 K N 1.397 121.471 120.400 -0.543 0.000 2.264 202 K HA 0.347 4.632 4.320 -0.058 0.000 0.277 202 K C 0.271 176.624 176.600 -0.410 0.000 1.067 202 K CA -0.133 55.616 56.287 -0.897 0.000 0.900 202 K CB 1.403 32.952 32.500 -1.585 0.000 1.124 202 K HN 0.755 nan 8.250 nan 0.000 0.469 203 S N 3.831 119.411 115.700 -0.199 0.000 2.159 203 S HA -0.167 4.268 4.470 -0.058 0.000 0.163 203 S C 0.819 175.331 174.600 -0.148 0.000 1.394 203 S CA 1.387 59.525 58.200 -0.103 0.000 2.434 203 S CB -0.248 62.981 63.200 0.048 0.000 0.341 203 S HN 1.023 nan 8.310 nan 0.000 0.348 204 N N 1.356 120.047 118.700 -0.014 0.000 2.139 204 N HA -0.313 4.392 4.740 -0.058 0.000 0.233 204 N C -0.051 175.450 175.510 -0.016 0.000 1.321 204 N CA 1.724 54.775 53.050 0.001 0.000 0.801 204 N CB -2.455 36.056 38.487 0.040 0.000 1.254 204 N HN 0.689 nan 8.380 nan 0.000 0.625 205 N N -2.423 116.242 118.700 -0.059 0.000 2.741 205 N HA -0.217 4.488 4.740 -0.058 0.000 0.250 205 N C -0.943 174.492 175.510 -0.125 0.000 1.115 205 N CA 1.336 54.319 53.050 -0.110 0.000 0.724 205 N CB -0.736 37.712 38.487 -0.066 0.000 1.090 205 N HN 0.654 nan 8.380 nan 0.000 0.558 206 R N -0.872 119.566 120.500 -0.104 0.000 2.598 206 R HA 0.423 4.728 4.340 -0.058 0.000 0.279 206 R C -0.538 175.607 176.300 -0.258 0.000 0.984 206 R CA -0.624 55.393 56.100 -0.138 0.000 0.999 206 R CB 0.768 30.957 30.300 -0.185 0.000 1.114 206 R HN 0.108 nan 8.270 nan 0.000 0.493 207 W N 1.723 122.885 121.300 -0.229 0.000 2.287 207 W HA 0.242 4.871 4.660 -0.052 0.000 0.313 207 W C -0.432 175.760 176.519 -0.546 0.000 1.267 207 W CA 0.092 57.270 57.345 -0.278 0.000 1.201 207 W CB 0.408 29.693 29.460 -0.293 0.000 1.196 207 W HN 0.399 nan 8.180 nan 0.000 0.536 208 Y N 1.431 121.722 120.300 -0.015 0.000 2.393 208 Y HA 0.206 4.721 4.550 -0.057 0.000 0.341 208 Y C 0.252 176.137 175.900 -0.024 0.000 0.988 208 Y CA -1.284 56.784 58.100 -0.053 0.000 1.078 208 Y CB 1.707 40.147 38.460 -0.033 0.000 1.203 208 Y HN 0.312 nan 8.280 nan 0.000 0.453 209 Q N 3.629 123.487 119.800 0.097 0.000 2.361 209 Q HA 0.186 4.491 4.340 -0.058 0.000 0.250 209 Q C 0.010 176.153 176.000 0.238 0.000 1.023 209 Q CA -0.419 55.463 55.803 0.131 0.000 0.915 209 Q CB 0.595 29.369 28.738 0.059 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 1.961 121.738 119.600 0.296 0.000 2.476 210 M HA 0.267 4.713 4.480 -0.058 0.000 0.262 210 M C 0.741 177.275 176.300 0.391 0.000 1.111 210 M CA 0.519 55.978 55.300 0.264 0.000 1.127 210 M CB -0.036 32.651 32.600 0.146 0.000 1.376 210 M HN 0.552 nan 8.290 nan 0.000 0.465 211 G N 0.288 109.379 108.800 0.486 0.000 2.694 211 G HA2 0.730 4.655 3.960 -0.058 0.000 0.290 211 G HA3 0.730 4.655 3.960 -0.058 0.000 0.290 211 G C -1.475 173.648 174.900 0.372 0.000 1.386 211 G CA -0.615 44.752 45.100 0.444 0.000 0.872 211 G HN 0.133 nan 8.290 nan 0.000 0.475 212 I N 0.627 121.382 120.570 0.308 0.000 2.465 212 I HA 0.261 4.396 4.170 -0.058 0.000 0.291 212 I C 0.055 176.332 176.117 0.266 0.000 1.014 212 I CA -1.086 60.386 61.300 0.287 0.000 1.093 212 I CB 2.342 40.471 38.000 0.215 0.000 1.267 212 I HN 0.134 nan 8.210 nan 0.000 0.431 213 V N 5.037 125.111 119.914 0.268 0.000 2.475 213 V HA -0.059 4.026 4.120 -0.058 0.000 0.292 213 V C 0.911 177.044 176.094 0.066 0.000 1.003 213 V CA 0.874 63.211 62.300 0.062 0.000 1.120 213 V CB 0.636 32.540 31.823 0.136 0.000 0.937 213 V HN 0.994 nan 8.190 nan 0.000 0.476 214 S N 5.259 120.916 115.700 -0.072 0.000 3.148 214 S HA 0.316 4.751 4.470 -0.058 0.000 0.246 214 S C -0.038 174.679 174.600 0.195 0.000 1.041 214 S CA 0.012 58.329 58.200 0.195 0.000 0.813 214 S CB 0.564 63.883 63.200 0.198 0.000 0.813 214 S HN 0.889 nan 8.310 nan 0.000 0.546 215 W N -0.068 121.166 121.300 -0.110 0.000 2.989 215 W HA 0.607 5.231 4.660 -0.059 0.000 0.344 215 W C -0.798 175.709 176.519 -0.020 0.000 1.233 215 W CA -0.569 56.712 57.345 -0.107 0.000 1.187 215 W CB 0.395 29.762 29.460 -0.155 0.000 1.443 215 W HN 0.536 nan 8.180 nan 0.000 0.573 216 G N 0.699 109.684 108.800 0.309 0.000 2.519 216 G HA2 0.443 4.368 3.960 -0.058 0.000 0.292 216 G HA3 0.443 4.368 3.960 -0.058 0.000 0.292 216 G C -1.869 173.184 174.900 0.255 0.000 1.507 216 G CA -0.881 44.327 45.100 0.180 0.000 0.806 216 G HN 0.537 nan 8.290 nan 0.000 0.523 220 c N 0.650 119.272 118.600 0.037 0.000 3.206 220 c HA 0.795 5.330 4.570 -0.058 0.000 0.206 220 c C 0.210 174.316 174.090 0.026 0.000 1.836 220 c CA -0.568 55.783 56.329 0.036 0.000 1.382 220 c CB -1.459 41.078 42.510 0.046 0.000 2.405 220 c HN 0.594 nan 8.230 nan 0.000 0.516 221 R N 0.241 120.724 120.500 -0.027 0.000 3.329 221 R HA 0.119 4.424 4.340 -0.058 0.000 0.251 221 R C -2.131 174.121 176.300 -0.080 0.000 1.023 221 R CA -0.665 55.414 56.100 -0.035 0.000 1.009 221 R CB 0.802 31.089 30.300 -0.021 0.000 1.250 221 R HN 0.183 nan 8.270 nan 0.000 0.518 222 D N 0.415 120.783 120.400 -0.054 0.000 2.488 222 D HA 0.232 4.837 4.640 -0.058 0.000 0.238 222 D C 1.375 177.619 176.300 -0.093 0.000 1.138 222 D CA 2.299 56.259 54.000 -0.067 0.000 0.873 222 D CB 0.722 41.509 40.800 -0.022 0.000 1.183 222 D HN 0.736 nan 8.370 nan 0.000 0.458 223 G N 1.757 110.467 108.800 -0.150 0.000 2.189 223 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.267 223 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.267 223 G C 0.275 175.043 174.900 -0.220 0.000 0.975 223 G CA 0.320 45.350 45.100 -0.117 0.000 0.644 223 G HN 0.458 nan 8.290 nan 0.000 0.537 224 K N -0.722 119.440 120.400 -0.396 0.000 2.281 224 K HA 0.712 4.997 4.320 -0.058 0.000 0.242 224 K C -1.017 175.163 176.600 -0.701 0.000 0.971 224 K CA -0.701 55.399 56.287 -0.311 0.000 0.834 224 K CB 1.827 34.286 32.500 -0.068 0.000 1.181 224 K HN 0.175 nan 8.250 nan 0.000 0.435 225 Y N -1.275 119.036 120.300 0.018 0.000 2.545 225 Y HA 0.375 4.890 4.550 -0.058 0.000 0.348 225 Y C 0.673 176.465 175.900 -0.179 0.000 1.002 225 Y CA -1.070 56.966 58.100 -0.107 0.000 1.039 225 Y CB 1.991 40.299 38.460 -0.253 0.000 1.271 225 Y HN 0.722 nan 8.280 nan 0.000 0.467 226 G N 1.221 109.996 108.800 -0.042 0.000 2.415 226 G HA2 0.452 4.377 3.960 -0.058 0.000 0.269 226 G HA3 0.452 4.377 3.960 -0.058 0.000 0.269 226 G C -1.429 173.141 174.900 -0.550 0.000 1.209 226 G CA -0.126 44.847 45.100 -0.211 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.534 227 F N 0.341 119.745 119.950 -0.910 0.000 2.450 227 F HA 0.556 5.047 4.527 -0.059 0.000 0.332 227 F C -0.456 174.683 175.800 -1.103 0.000 1.093 227 F CA -0.419 56.976 58.000 -1.008 0.000 1.003 227 F CB 2.105 40.118 39.000 -1.645 0.000 1.151 227 F HN 0.331 nan 8.300 nan 0.000 0.474 228 Y N 0.121 120.081 120.300 -0.567 0.000 2.442 228 Y HA 0.363 4.877 4.550 -0.059 0.000 0.344 228 Y C 0.149 175.808 175.900 -0.401 0.000 0.976 228 Y CA -1.351 56.377 58.100 -0.620 0.000 1.040 228 Y CB 1.731 39.407 38.460 -1.306 0.000 1.228 228 Y HN 0.432 nan 8.280 nan 0.000 0.451 229 T N 3.005 117.574 114.554 0.025 0.000 2.902 229 T HA -0.073 4.242 4.350 -0.058 0.000 0.301 229 T C -0.162 174.687 174.700 0.247 0.000 1.012 229 T CA 0.113 62.299 62.100 0.144 0.000 1.151 229 T CB -0.171 68.797 68.868 0.167 0.000 0.946 229 T HN 0.454 nan 8.240 nan 0.000 0.542 230 H N 4.258 123.462 119.070 0.224 0.000 3.067 230 H HA 0.189 4.710 4.556 -0.058 0.000 0.265 230 H C 0.937 176.421 175.328 0.259 0.000 1.234 230 H CA -0.672 55.584 56.048 0.346 0.000 1.452 230 H CB -0.028 29.922 29.762 0.313 0.000 1.527 230 H HN 0.384 nan 8.280 nan 0.000 0.486 231 V N 6.032 126.221 119.914 0.458 0.000 2.343 231 V HA -0.265 3.820 4.120 -0.058 0.000 0.247 231 V C 2.204 178.501 176.094 0.338 0.000 1.051 231 V CA 1.724 64.233 62.300 0.349 0.000 1.036 231 V CB -0.896 31.111 31.823 0.307 0.000 0.654 231 V HN 0.607 nan 8.190 nan 0.000 0.451 232 F N 1.243 121.397 119.950 0.340 0.000 2.161 232 F HA -0.165 4.327 4.527 -0.059 0.000 0.300 232 F C 2.562 178.454 175.800 0.154 0.000 1.089 232 F CA 1.618 59.760 58.000 0.237 0.000 1.282 232 F CB -0.289 38.849 39.000 0.230 0.000 1.010 232 F HN -0.042 nan 8.300 nan 0.000 0.485 233 R N 0.312 120.785 120.500 -0.045 0.000 2.152 233 R HA -0.051 4.254 4.340 -0.058 0.000 0.232 233 R C 1.697 177.885 176.300 -0.187 0.000 1.117 233 R CA 1.180 57.113 56.100 -0.278 0.000 0.981 233 R CB -0.646 29.451 30.300 -0.338 0.000 0.870 233 R HN 0.383 nan 8.270 nan 0.000 0.451 234 L N 0.009 121.207 121.223 -0.041 0.000 2.769 234 L HA 0.176 4.481 4.340 -0.058 0.000 0.240 234 L C 1.882 178.845 176.870 0.155 0.000 1.163 234 L CA -0.121 54.777 54.840 0.096 0.000 0.962 234 L CB 0.159 42.305 42.059 0.145 0.000 1.258 234 L HN -0.069 nan 8.230 nan 0.000 0.513 235 K N 1.773 122.145 120.400 -0.046 0.000 2.147 235 K HA -0.190 4.095 4.320 -0.058 0.000 0.205 235 K C 2.479 179.067 176.600 -0.019 0.000 1.049 235 K CA 1.780 58.048 56.287 -0.031 0.000 0.936 235 K CB 0.073 32.488 32.500 -0.142 0.000 0.722 235 K HN 0.215 nan 8.250 nan 0.000 0.446 236 K N 0.412 120.790 120.400 -0.037 0.000 2.032 236 K HA -0.214 4.071 4.320 -0.058 0.000 0.209 236 K C 1.706 178.333 176.600 0.046 0.000 1.048 236 K CA 1.816 58.098 56.287 -0.008 0.000 0.927 236 K CB -1.642 30.858 32.500 0.001 0.000 0.712 236 K HN 0.619 nan 8.250 nan 0.000 0.441 237 W N 0.863 122.142 121.300 -0.034 0.000 2.358 237 W HA -0.073 4.551 4.660 -0.059 0.000 0.303 237 W C 1.764 178.235 176.519 -0.080 0.000 1.208 237 W CA 1.704 59.020 57.345 -0.050 0.000 1.274 237 W CB -0.066 29.387 29.460 -0.012 0.000 1.138 237 W HN 0.260 nan 8.180 nan 0.000 0.515 238 I N 0.463 120.971 120.570 -0.103 0.000 2.163 238 I HA -0.362 3.773 4.170 -0.058 0.000 0.243 238 I C 2.473 178.299 176.117 -0.485 0.000 1.085 238 I CA 1.786 62.852 61.300 -0.390 0.000 1.347 238 I CB -0.867 37.080 38.000 -0.088 0.000 1.044 238 I HN 0.052 nan 8.210 nan 0.000 0.408 239 Q N 1.049 120.675 119.800 -0.290 0.000 2.119 239 Q HA -0.173 4.133 4.340 -0.058 0.000 0.201 239 Q C 2.088 177.902 176.000 -0.311 0.000 0.972 239 Q CA 1.557 57.201 55.803 -0.265 0.000 0.847 239 Q CB -0.173 28.477 28.738 -0.147 0.000 0.903 239 Q HN 0.277 nan 8.270 nan 0.000 0.433 240 K N -0.825 119.385 120.400 -0.315 0.000 2.009 240 K HA -0.130 4.155 4.320 -0.058 0.000 0.210 240 K C 1.884 178.237 176.600 -0.412 0.000 1.049 240 K CA 1.588 57.692 56.287 -0.305 0.000 0.929 240 K CB -0.165 32.193 32.500 -0.237 0.000 0.714 240 K HN 0.100 nan 8.250 nan 0.000 0.440 241 V N 1.561 121.105 119.914 -0.616 0.000 2.287 241 V HA -0.272 3.814 4.120 -0.058 0.000 0.248 241 V C 2.264 178.006 176.094 -0.586 0.000 1.053 241 V CA 1.784 63.697 62.300 -0.645 0.000 1.027 241 V CB -0.306 30.862 31.823 -1.091 0.000 0.646 241 V HN 0.316 nan 8.190 nan 0.000 0.447 242 I N -0.207 119.905 120.570 -0.763 0.000 2.286 242 I HA -0.184 3.951 4.170 -0.058 0.000 0.245 242 I C 2.192 178.113 176.117 -0.327 0.000 1.104 242 I CA 1.352 62.197 61.300 -0.758 0.000 1.397 242 I CB -0.433 37.030 38.000 -0.896 0.000 1.072 242 I HN 0.284 nan 8.210 nan 0.000 0.417 243 D N 0.486 120.702 120.400 -0.308 0.000 2.218 243 D HA -0.220 4.385 4.640 -0.058 0.000 0.204 243 D C 1.948 178.117 176.300 -0.218 0.000 0.976 243 D CA 1.183 55.057 54.000 -0.209 0.000 0.853 243 D CB -0.037 40.647 40.800 -0.195 0.000 0.939 243 D HN 0.581 nan 8.370 nan 0.000 0.481 244 Q N -1.542 118.057 119.800 -0.334 0.000 2.171 244 Q HA 0.179 4.484 4.340 -0.058 0.000 0.218 244 Q C -0.212 175.357 176.000 -0.717 0.000 0.822 244 Q CA -0.134 55.362 55.803 -0.511 0.000 0.987 244 Q CB 0.366 28.715 28.738 -0.649 0.000 1.144 244 Q HN 0.074 nan 8.270 nan 0.000 0.494 245 F N 0.000 119.940 119.950 -0.016 0.000 2.286 245 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 245 F CA 0.000 58.085 58.000 0.142 0.000 1.383 245 F CB 0.000 39.091 39.000 0.151 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574