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 3be1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IPTNGYTRYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRWGGDGY DATA SEQUENCE AMDYWGQGTL VTVSSASTKG PSVFPLAPXX XXXXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 V N 1.289 121.169 119.914 -0.057 0.000 2.851 2 V HA 0.544 4.663 4.120 -0.000 0.000 0.307 2 V C -0.754 175.293 176.094 -0.079 0.000 1.129 2 V CA -0.705 61.486 62.300 -0.181 0.000 0.932 2 V CB 1.573 32.972 31.823 -0.706 0.000 1.024 2 V HN 0.750 nan 8.190 nan 0.000 0.426 3 Q N 3.607 123.421 119.800 0.024 0.000 2.738 3 Q HA 0.847 5.186 4.340 -0.000 0.000 0.301 3 Q C -2.536 173.549 176.000 0.141 0.000 0.901 3 Q CA -1.012 54.865 55.803 0.123 0.000 0.756 3 Q CB 2.423 31.231 28.738 0.116 0.000 1.463 3 Q HN 0.468 nan 8.270 nan 0.000 0.432 4 L N 0.124 121.434 121.223 0.145 0.000 2.393 4 L HA 0.759 5.099 4.340 -0.000 0.000 0.260 4 L C -1.184 175.739 176.870 0.087 0.000 1.002 4 L CA -0.749 54.148 54.840 0.096 0.000 0.818 4 L CB 2.552 44.662 42.059 0.085 0.000 1.369 4 L HN 0.567 nan 8.230 nan 0.000 0.412 5 V N 0.644 120.590 119.914 0.053 0.000 2.462 5 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 5 V C -0.523 175.618 176.094 0.078 0.000 1.020 5 V CA -0.774 61.567 62.300 0.069 0.000 0.857 5 V CB 1.394 33.250 31.823 0.056 0.000 1.013 5 V HN 0.692 nan 8.190 nan 0.000 0.431 6 E N 2.711 122.980 120.200 0.116 0.000 2.383 6 E HA 0.626 4.976 4.350 -0.000 0.000 0.264 6 E C 0.229 176.907 176.600 0.129 0.000 1.050 6 E CA 0.098 56.609 56.400 0.184 0.000 0.896 6 E CB 1.022 30.870 29.700 0.248 0.000 0.982 6 E HN 0.906 nan 8.360 nan 0.000 0.424 7 S N -0.197 115.584 115.700 0.135 0.000 2.643 7 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 7 S C 0.487 175.115 174.600 0.046 0.000 1.166 7 S CA -0.719 57.525 58.200 0.074 0.000 0.815 7 S CB 1.320 64.561 63.200 0.068 0.000 1.139 7 S HN 1.054 nan 8.310 nan 0.000 0.472 8 G N -0.591 108.215 108.800 0.010 0.000 2.160 8 G HA2 0.181 4.141 3.960 -0.000 0.000 0.251 8 G HA3 0.181 4.141 3.960 -0.000 0.000 0.251 8 G C 0.398 175.253 174.900 -0.075 0.000 1.008 8 G CA 0.133 45.220 45.100 -0.023 0.000 0.724 8 G HN 1.562 nan 8.290 nan 0.000 0.514 9 G N -1.865 106.887 108.800 -0.080 0.000 2.495 9 G HA2 0.866 4.826 3.960 -0.000 0.000 0.318 9 G HA3 0.866 4.826 3.960 -0.000 0.000 0.318 9 G C 0.466 175.309 174.900 -0.093 0.000 1.257 9 G CA 0.614 45.636 45.100 -0.130 0.000 0.962 9 G HN 1.394 nan 8.290 nan 0.000 0.483 10 G N -0.056 108.684 108.800 -0.099 0.000 3.326 10 G HA2 0.424 4.384 3.960 -0.000 0.000 0.138 10 G HA3 0.424 4.384 3.960 -0.000 0.000 0.138 10 G C -1.400 173.470 174.900 -0.049 0.000 1.172 10 G CA 0.102 45.163 45.100 -0.065 0.000 1.485 10 G HN 1.172 nan 8.290 nan 0.000 0.725 11 L N 1.262 122.469 121.223 -0.028 0.000 2.386 11 L HA 0.895 5.235 4.340 -0.000 0.000 0.271 11 L C -0.908 175.961 176.870 -0.001 0.000 0.993 11 L CA -1.125 53.721 54.840 0.010 0.000 0.819 11 L CB 1.993 44.087 42.059 0.058 0.000 1.294 11 L HN 0.445 nan 8.230 nan 0.000 0.414 12 V N 3.374 123.293 119.914 0.009 0.000 3.087 12 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 12 V C -0.533 175.570 176.094 0.015 0.000 1.187 12 V CA -0.899 61.397 62.300 -0.007 0.000 0.999 12 V CB 1.967 33.764 31.823 -0.044 0.000 1.049 12 V HN 0.778 nan 8.190 nan 0.000 0.431 13 Q N 1.932 121.735 119.800 0.005 0.000 2.368 13 Q HA 0.342 4.682 4.340 -0.000 0.000 0.237 13 Q C -2.440 173.567 176.000 0.011 0.000 0.987 13 Q CA -1.625 54.183 55.803 0.009 0.000 0.896 13 Q CB 0.827 29.563 28.738 -0.002 0.000 1.241 13 Q HN 0.436 nan 8.270 nan 0.000 0.485 14 P HA -0.074 nan 4.420 nan 0.000 0.264 14 P C 0.265 177.572 177.300 0.013 0.000 1.183 14 P CA 1.054 64.166 63.100 0.021 0.000 0.763 14 P CB 0.256 31.968 31.700 0.020 0.000 0.807 15 G N 1.811 110.622 108.800 0.018 0.000 2.155 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 15 G C 0.626 175.527 174.900 0.002 0.000 0.983 15 G CA -0.034 45.074 45.100 0.013 0.000 0.676 15 G HN 0.879 nan 8.290 nan 0.000 0.528 16 G N -1.111 107.686 108.800 -0.005 0.000 2.531 16 G HA2 0.704 4.663 3.960 -0.000 0.000 0.281 16 G HA3 0.704 4.663 3.960 -0.000 0.000 0.281 16 G C -0.160 174.716 174.900 -0.041 0.000 1.382 16 G CA 0.447 45.533 45.100 -0.023 0.000 1.045 16 G HN 0.956 nan 8.290 nan 0.000 0.533 17 S N -1.523 114.139 115.700 -0.064 0.000 2.546 17 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 17 S C -1.483 173.043 174.600 -0.124 0.000 1.121 17 S CA -0.322 57.821 58.200 -0.096 0.000 0.887 17 S CB 1.893 65.047 63.200 -0.076 0.000 1.094 17 S HN 0.610 nan 8.310 nan 0.000 0.474 18 L N 1.620 122.736 121.223 -0.179 0.000 2.540 18 L HA 0.625 4.965 4.340 -0.000 0.000 0.256 18 L C -1.335 175.398 176.870 -0.230 0.000 1.001 18 L CA -0.326 54.397 54.840 -0.194 0.000 0.843 18 L CB 1.997 43.920 42.059 -0.227 0.000 1.436 18 L HN 0.675 nan 8.230 nan 0.000 0.410 19 R N 3.291 123.677 120.500 -0.190 0.000 2.412 19 R HA 0.537 4.876 4.340 -0.000 0.000 0.304 19 R C -1.590 174.629 176.300 -0.136 0.000 1.066 19 R CA -0.579 55.421 56.100 -0.167 0.000 0.923 19 R CB 0.633 30.860 30.300 -0.121 0.000 1.156 19 R HN 0.685 nan 8.270 nan 0.000 0.513 20 L N 2.717 123.805 121.223 -0.225 0.000 2.416 20 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 20 L C 0.048 176.996 176.870 0.130 0.000 1.161 20 L CA 0.132 54.871 54.840 -0.168 0.000 0.845 20 L CB 1.443 43.176 42.059 -0.544 0.000 1.119 20 L HN 0.551 nan 8.230 nan 0.000 0.464 21 S N 1.439 117.290 115.700 0.251 0.000 2.500 21 S HA 0.384 4.854 4.470 -0.000 0.000 0.301 21 S C -0.825 173.941 174.600 0.278 0.000 1.092 21 S CA -0.706 57.699 58.200 0.343 0.000 1.030 21 S CB 1.787 65.181 63.200 0.324 0.000 1.031 21 S HN 0.707 nan 8.310 nan 0.000 0.483 22 c N 3.614 122.290 118.600 0.126 0.000 2.335 22 c HA 0.773 5.343 4.570 -0.000 0.000 0.318 22 c C 0.414 174.429 174.090 -0.124 0.000 1.150 22 c CA -0.568 55.753 56.329 -0.013 0.000 1.466 22 c CB -1.490 40.856 42.510 -0.274 0.000 2.024 22 c HN 0.967 nan 8.230 nan 0.000 0.429 23 A N 5.337 128.120 122.820 -0.060 0.000 2.343 23 A HA 0.657 4.977 4.320 -0.000 0.000 0.305 23 A C 0.721 178.253 177.584 -0.086 0.000 1.308 23 A CA 0.305 52.295 52.037 -0.077 0.000 0.949 23 A CB -0.019 18.967 19.000 -0.025 0.000 1.148 23 A HN 1.618 nan 8.150 nan 0.000 0.545 24 A N 2.436 125.163 122.820 -0.155 0.000 2.313 24 A HA 0.754 5.074 4.320 -0.000 0.000 0.261 24 A C 0.546 178.014 177.584 -0.193 0.000 1.090 24 A CA 0.355 52.273 52.037 -0.198 0.000 0.807 24 A CB 0.404 19.149 19.000 -0.426 0.000 1.055 24 A HN 2.135 nan 8.150 nan 0.000 0.492 25 S N -0.851 114.745 115.700 -0.174 0.000 2.579 25 S HA 0.509 4.978 4.470 -0.000 0.000 0.290 25 S C 0.173 174.771 174.600 -0.004 0.000 1.123 25 S CA 0.548 58.689 58.200 -0.098 0.000 0.894 25 S CB 0.453 63.634 63.200 -0.032 0.000 1.095 25 S HN 2.780 nan 8.310 nan 0.000 0.450 26 G N 2.173 110.964 108.800 -0.014 0.000 2.176 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.253 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.253 26 G C -0.041 174.953 174.900 0.156 0.000 0.979 26 G CA 0.769 45.900 45.100 0.051 0.000 0.641 26 G HN 2.096 nan 8.290 nan 0.000 0.530 27 F N -1.660 118.231 119.950 -0.098 0.000 2.719 27 F HA 0.731 5.258 4.527 -0.000 0.000 0.309 27 F C -1.109 174.651 175.800 -0.067 0.000 1.138 27 F CA -1.737 56.214 58.000 -0.083 0.000 0.943 27 F CB 0.545 39.484 39.000 -0.102 0.000 1.304 27 F HN -0.070 nan 8.300 nan 0.000 0.445 28 N N 2.047 120.647 118.700 -0.166 0.000 2.438 28 N HA 0.403 5.143 4.740 -0.000 0.000 0.282 28 N C 0.895 176.284 175.510 -0.200 0.000 1.037 28 N CA -0.598 52.293 53.050 -0.264 0.000 0.942 28 N CB 1.658 40.083 38.487 -0.103 0.000 1.136 28 N HN 0.822 nan 8.380 nan 0.000 0.481 29 I N 0.701 121.074 120.570 -0.328 0.000 3.444 29 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 29 I C 1.676 177.768 176.117 -0.042 0.000 1.302 29 I CA 0.614 61.838 61.300 -0.127 0.000 1.368 29 I CB -0.047 37.833 38.000 -0.200 0.000 1.048 29 I HN 0.469 nan 8.210 nan 0.000 0.487 30 K N 0.841 121.205 120.400 -0.059 0.000 2.148 30 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 30 K C 0.728 177.318 176.600 -0.017 0.000 1.050 30 K CA 1.645 57.900 56.287 -0.054 0.000 0.942 30 K CB -0.376 32.093 32.500 -0.052 0.000 0.724 30 K HN 0.259 nan 8.250 nan 0.000 0.446 31 D N 0.691 121.120 120.400 0.048 0.000 2.363 31 D HA 0.005 4.645 4.640 -0.000 0.000 0.226 31 D C 0.328 176.705 176.300 0.128 0.000 1.020 31 D CA 0.733 54.785 54.000 0.087 0.000 0.892 31 D CB 0.592 41.464 40.800 0.120 0.000 0.900 31 D HN 0.308 nan 8.370 nan 0.000 0.531 32 T N -1.795 112.837 114.554 0.130 0.000 2.693 32 T HA 0.310 4.660 4.350 -0.000 0.000 0.304 32 T C -1.703 173.068 174.700 0.119 0.000 1.471 32 T CA -0.717 61.515 62.100 0.221 0.000 0.993 32 T CB 0.221 69.277 68.868 0.314 0.000 1.554 32 T HN -0.258 nan 8.240 nan 0.000 0.496 33 Y N 1.131 121.585 120.300 0.258 0.000 2.335 33 Y HA 0.661 5.211 4.550 -0.000 0.000 0.323 33 Y C 0.492 176.395 175.900 0.005 0.000 1.224 33 Y CA -0.935 57.212 58.100 0.077 0.000 1.241 33 Y CB 0.749 39.213 38.460 0.006 0.000 1.235 33 Y HN 0.317 nan 8.280 nan 0.000 0.492 34 I N 2.773 123.325 120.570 -0.030 0.000 2.465 34 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 34 I C -0.708 175.227 176.117 -0.303 0.000 1.014 34 I CA -1.084 60.152 61.300 -0.107 0.000 1.093 34 I CB 1.192 39.109 38.000 -0.138 0.000 1.267 34 I HN 0.660 nan 8.210 nan 0.000 0.431 35 H N 4.024 122.900 119.070 -0.322 0.000 2.569 35 H HA 0.432 4.988 4.556 -0.000 0.000 0.357 35 H C -1.342 173.763 175.328 -0.373 0.000 1.153 35 H CA -0.225 55.659 56.048 -0.273 0.000 1.193 35 H CB 1.536 31.147 29.762 -0.252 0.000 1.602 35 H HN 0.465 nan 8.280 nan 0.000 0.523 36 W N 2.539 123.815 121.300 -0.041 0.000 2.329 36 W HA 0.548 5.208 4.660 -0.000 0.000 0.312 36 W C -0.920 175.572 176.519 -0.046 0.000 1.054 36 W CA -0.583 56.758 57.345 -0.007 0.000 1.245 36 W CB 1.299 30.768 29.460 0.015 0.000 1.255 36 W HN 0.218 nan 8.180 nan 0.000 0.436 37 V N 5.169 125.280 119.914 0.327 0.000 2.555 37 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 37 V C 0.043 176.344 176.094 0.345 0.000 1.038 37 V CA -1.139 61.345 62.300 0.306 0.000 0.887 37 V CB 1.567 33.630 31.823 0.400 0.000 0.991 37 V HN 0.574 nan 8.190 nan 0.000 0.434 38 R N 3.665 124.235 120.500 0.117 0.000 2.832 38 R HA 0.802 5.142 4.340 -0.000 0.000 0.271 38 R C -0.994 175.326 176.300 0.034 0.000 0.996 38 R CA -0.904 55.129 56.100 -0.111 0.000 0.977 38 R CB 2.188 32.037 30.300 -0.751 0.000 1.168 38 R HN 0.637 nan 8.270 nan 0.000 0.482 39 Q N 1.850 121.682 119.800 0.054 0.000 2.294 39 Q HA 0.453 4.792 4.340 -0.000 0.000 0.264 39 Q C -1.277 174.759 176.000 0.060 0.000 0.992 39 Q CA -0.593 55.271 55.803 0.102 0.000 0.747 39 Q CB 2.180 31.045 28.738 0.213 0.000 1.262 39 Q HN 0.862 nan 8.270 nan 0.000 0.452 40 A N 4.791 127.637 122.820 0.042 0.000 2.406 40 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 40 A C -2.203 175.413 177.584 0.053 0.000 1.082 40 A CA -0.988 51.079 52.037 0.050 0.000 0.786 40 A CB -0.205 18.824 19.000 0.048 0.000 1.029 40 A HN 0.627 nan 8.150 nan 0.000 0.495 41 P HA 0.184 nan 4.420 nan 0.000 0.270 41 P C 0.633 177.949 177.300 0.027 0.000 1.242 41 P CA 1.442 64.563 63.100 0.035 0.000 0.768 41 P CB 0.267 31.981 31.700 0.024 0.000 0.820 42 G N 2.386 111.201 108.800 0.024 0.000 2.221 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 42 G C 0.052 174.964 174.900 0.021 0.000 1.041 42 G CA 0.036 45.146 45.100 0.017 0.000 0.807 42 G HN 0.546 nan 8.290 nan 0.000 0.502 43 K N -0.785 119.631 120.400 0.028 0.000 2.372 43 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 43 K C 0.959 177.577 176.600 0.031 0.000 1.055 43 K CA -0.178 56.127 56.287 0.029 0.000 0.879 43 K CB 0.897 33.418 32.500 0.034 0.000 1.384 43 K HN 0.362 nan 8.250 nan 0.000 0.465 44 G N 0.184 109.003 108.800 0.032 0.000 2.588 44 G HA2 0.402 4.362 3.960 -0.000 0.000 0.278 44 G HA3 0.402 4.362 3.960 -0.000 0.000 0.278 44 G C -0.421 174.509 174.900 0.050 0.000 1.307 44 G CA -0.644 44.475 45.100 0.032 0.000 1.016 44 G HN 0.285 nan 8.290 nan 0.000 0.503 45 L N 0.091 121.347 121.223 0.055 0.000 2.319 45 L HA 0.324 4.664 4.340 -0.000 0.000 0.280 45 L C 0.505 177.454 176.870 0.133 0.000 1.099 45 L CA -0.022 54.877 54.840 0.097 0.000 0.828 45 L CB 1.166 43.283 42.059 0.096 0.000 1.150 45 L HN 0.538 nan 8.230 nan 0.000 0.442 46 E N 3.418 123.703 120.200 0.143 0.000 2.145 46 E HA 0.099 4.448 4.350 -0.000 0.000 0.262 46 E C -1.240 175.488 176.600 0.214 0.000 0.883 46 E CA -0.872 55.625 56.400 0.162 0.000 0.748 46 E CB 0.921 30.677 29.700 0.093 0.000 1.140 46 E HN 0.513 nan 8.360 nan 0.000 0.417 47 W N 5.766 127.131 121.300 0.109 0.000 2.264 47 W HA 0.105 4.764 4.660 -0.000 0.000 0.331 47 W C -0.389 176.205 176.519 0.125 0.000 1.364 47 W CA 0.062 57.482 57.345 0.125 0.000 1.253 47 W CB 0.783 30.306 29.460 0.104 0.000 1.215 47 W HN 0.369 nan 8.180 nan 0.000 0.561 48 V N 4.788 124.224 119.914 -0.798 0.000 3.013 48 V HA 0.477 4.597 4.120 -0.000 0.000 0.238 48 V C 0.712 176.087 176.094 -1.200 0.000 1.161 48 V CA 0.713 62.581 62.300 -0.720 0.000 1.170 48 V CB -0.515 31.213 31.823 -0.158 0.000 0.917 48 V HN 0.740 nan 8.190 nan 0.000 0.478 49 A N -0.062 122.055 122.820 -1.171 0.000 2.604 49 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 49 A C -0.948 176.450 177.584 -0.311 0.000 1.067 49 A CA -0.559 51.066 52.037 -0.686 0.000 0.683 49 A CB 1.985 20.860 19.000 -0.208 0.000 1.281 49 A HN 0.164 nan 8.150 nan 0.000 0.407 50 R N 0.682 121.081 120.500 -0.168 0.000 2.854 50 R HA 0.879 5.219 4.340 -0.000 0.000 0.271 50 R C -1.026 175.172 176.300 -0.171 0.000 0.994 50 R CA -0.474 55.483 56.100 -0.237 0.000 0.945 50 R CB 1.721 31.879 30.300 -0.236 0.000 1.194 50 R HN 0.885 nan 8.270 nan 0.000 0.476 51 I N 1.640 122.131 120.570 -0.131 0.000 3.848 51 I HA 0.532 4.701 4.170 -0.000 0.000 0.280 51 I C -2.500 173.587 176.117 -0.050 0.000 1.127 51 I CA -1.772 59.502 61.300 -0.044 0.000 1.295 51 I CB 2.722 40.700 38.000 -0.037 0.000 1.270 51 I HN 0.526 nan 8.210 nan 0.000 0.418 52 P HA 0.204 nan 4.420 nan 0.000 0.440 52 P C 0.857 178.072 177.300 -0.141 0.000 1.045 52 P CA 0.523 63.543 63.100 -0.133 0.000 1.822 52 P CB 0.904 32.533 31.700 -0.117 0.000 1.238 53 T N 1.450 115.907 114.554 -0.162 0.000 2.653 53 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 53 T C 1.282 175.874 174.700 -0.180 0.000 1.035 53 T CA 2.328 64.342 62.100 -0.145 0.000 1.154 53 T CB -0.731 68.058 68.868 -0.131 0.000 0.862 53 T HN 0.226 nan 8.240 nan 0.000 0.441 54 N N -0.440 118.095 118.700 -0.275 0.000 2.171 54 N HA 0.275 5.015 4.740 -0.000 0.000 0.212 54 N C 1.197 176.435 175.510 -0.454 0.000 1.184 54 N CA 0.783 53.571 53.050 -0.438 0.000 0.888 54 N CB -0.038 38.009 38.487 -0.733 0.000 1.038 54 N HN 0.421 nan 8.380 nan 0.000 0.517 55 G N -0.594 108.051 108.800 -0.259 0.000 2.162 55 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 55 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 55 G C -0.680 174.233 174.900 0.022 0.000 0.976 55 G CA 0.226 45.266 45.100 -0.101 0.000 0.655 55 G HN 0.324 nan 8.290 nan 0.000 0.533 56 Y N 1.837 122.148 120.300 0.017 0.000 2.511 56 Y HA 0.460 5.009 4.550 -0.000 0.000 0.332 56 Y C 1.344 177.257 175.900 0.022 0.000 1.177 56 Y CA -0.095 58.029 58.100 0.039 0.000 1.422 56 Y CB 0.641 39.134 38.460 0.056 0.000 1.271 56 Y HN 0.396 nan 8.280 nan 0.000 0.550 57 T N 2.259 116.923 114.554 0.184 0.000 2.906 57 T HA 0.861 5.211 4.350 -0.000 0.000 0.295 57 T C -0.615 174.018 174.700 -0.112 0.000 1.061 57 T CA -1.273 60.811 62.100 -0.027 0.000 1.000 57 T CB 2.389 71.225 68.868 -0.055 0.000 1.103 57 T HN 0.606 nan 8.240 nan 0.000 0.486 58 R N 0.682 121.001 120.500 -0.300 0.000 2.725 58 R HA 0.608 4.948 4.340 -0.000 0.000 0.277 58 R C -1.728 174.411 176.300 -0.268 0.000 0.987 58 R CA -0.849 55.176 56.100 -0.124 0.000 0.901 58 R CB 2.170 32.528 30.300 0.097 0.000 1.207 58 R HN 0.719 nan 8.270 nan 0.000 0.463 59 Y N -0.112 120.327 120.300 0.232 0.000 2.512 59 Y HA 0.542 5.092 4.550 -0.000 0.000 0.348 59 Y C 0.146 176.145 175.900 0.165 0.000 0.990 59 Y CA -1.070 57.066 58.100 0.060 0.000 1.033 59 Y CB 2.056 40.518 38.460 0.004 0.000 1.259 59 Y HN 0.661 nan 8.280 nan 0.000 0.461 60 A N 1.181 124.075 122.820 0.124 0.000 2.462 60 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 60 A C 0.537 178.197 177.584 0.128 0.000 1.076 60 A CA -0.269 51.920 52.037 0.254 0.000 0.773 60 A CB 0.119 19.191 19.000 0.120 0.000 1.010 60 A HN 0.897 nan 8.150 nan 0.000 0.493 61 D N 1.115 121.590 120.400 0.126 0.000 2.182 61 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 61 D C 2.327 178.618 176.300 -0.016 0.000 0.986 61 D CA 2.054 56.087 54.000 0.055 0.000 0.847 61 D CB -0.226 40.608 40.800 0.056 0.000 0.942 61 D HN 0.677 nan 8.370 nan 0.000 0.467 62 S N 0.215 115.896 115.700 -0.032 0.000 2.370 62 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 62 S C 2.134 176.602 174.600 -0.221 0.000 1.033 62 S CA 1.596 59.740 58.200 -0.094 0.000 1.011 62 S CB -0.816 62.340 63.200 -0.074 0.000 0.852 62 S HN 0.271 nan 8.310 nan 0.000 0.457 63 V N -1.511 118.215 119.914 -0.313 0.000 3.541 63 V HA 0.372 4.492 4.120 -0.000 0.000 0.267 63 V C 0.756 176.614 176.094 -0.392 0.000 1.213 63 V CA 0.043 61.970 62.300 -0.621 0.000 1.149 63 V CB -1.163 30.166 31.823 -0.823 0.000 0.822 63 V HN 0.257 nan 8.190 nan 0.000 0.462 64 K N 2.519 122.792 120.400 -0.213 0.000 2.504 64 K HA 0.315 4.635 4.320 -0.000 0.000 0.278 64 K C 1.182 177.658 176.600 -0.208 0.000 1.025 64 K CA 1.210 57.382 56.287 -0.192 0.000 1.093 64 K CB -0.470 31.985 32.500 -0.076 0.000 0.873 64 K HN 1.044 nan 8.250 nan 0.000 0.483 65 G N 3.805 112.445 108.800 -0.268 0.000 2.273 65 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 65 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 65 G C 0.439 175.270 174.900 -0.115 0.000 1.047 65 G CA 0.770 45.764 45.100 -0.177 0.000 0.869 65 G HN 0.730 nan 8.290 nan 0.000 0.502 66 R N -2.139 118.299 120.500 -0.104 0.000 3.246 66 R HA 0.199 4.538 4.340 -0.000 0.000 0.144 66 R C -0.166 176.305 176.300 0.286 0.000 0.772 66 R CA -0.044 56.084 56.100 0.046 0.000 1.364 66 R CB 0.420 30.719 30.300 -0.000 0.000 1.665 66 R HN 0.225 nan 8.270 nan 0.000 0.520 67 F N 2.305 122.188 119.950 -0.112 0.000 2.404 67 F HA 0.427 4.954 4.527 -0.000 0.000 0.354 67 F C 0.316 176.062 175.800 -0.089 0.000 1.122 67 F CA -0.868 57.084 58.000 -0.080 0.000 1.080 67 F CB 1.527 40.507 39.000 -0.033 0.000 1.131 67 F HN -0.253 nan 8.300 nan 0.000 0.471 68 T N 5.181 119.818 114.554 0.138 0.000 2.829 68 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 68 T C -0.242 174.613 174.700 0.259 0.000 0.990 68 T CA -0.462 61.745 62.100 0.178 0.000 1.028 68 T CB 1.556 70.480 68.868 0.093 0.000 0.951 68 T HN 0.488 nan 8.240 nan 0.000 0.460 69 I N 3.269 124.080 120.570 0.402 0.000 2.433 69 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 69 I C -0.267 175.995 176.117 0.242 0.000 1.001 69 I CA -0.301 61.176 61.300 0.294 0.000 1.119 69 I CB 1.161 39.326 38.000 0.275 0.000 1.289 69 I HN 0.811 nan 8.210 nan 0.000 0.438 70 S N 5.713 121.555 115.700 0.237 0.000 2.697 70 S HA 0.942 5.411 4.470 -0.000 0.000 0.289 70 S C -0.913 173.805 174.600 0.197 0.000 1.149 70 S CA -0.744 57.575 58.200 0.200 0.000 0.850 70 S CB 2.093 65.412 63.200 0.199 0.000 1.151 70 S HN 0.913 nan 8.310 nan 0.000 0.491 71 A N 0.941 123.844 122.820 0.138 0.000 2.497 71 A HA 0.584 4.904 4.320 -0.000 0.000 0.280 71 A C -1.395 176.228 177.584 0.064 0.000 1.065 71 A CA -0.557 51.512 52.037 0.053 0.000 0.781 71 A CB 0.941 19.924 19.000 -0.029 0.000 1.289 71 A HN 0.802 nan 8.150 nan 0.000 0.415 72 D N 2.591 123.065 120.400 0.123 0.000 2.374 72 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 72 D C 1.347 177.652 176.300 0.009 0.000 1.229 72 D CA 0.977 55.044 54.000 0.111 0.000 0.895 72 D CB 1.036 41.981 40.800 0.241 0.000 1.046 72 D HN 0.417 nan 8.370 nan 0.000 0.498 73 T N 1.663 116.206 114.554 -0.018 0.000 2.759 73 T HA -0.218 4.131 4.350 -0.000 0.000 0.269 73 T C 1.986 176.656 174.700 -0.050 0.000 1.042 73 T CA 2.184 64.252 62.100 -0.053 0.000 1.140 73 T CB -0.172 68.664 68.868 -0.053 0.000 0.864 73 T HN 0.501 nan 8.240 nan 0.000 0.455 74 S N 0.482 116.167 115.700 -0.024 0.000 2.383 74 S HA -0.085 4.384 4.470 -0.000 0.000 0.229 74 S C 2.031 176.614 174.600 -0.029 0.000 1.030 74 S CA 1.096 59.283 58.200 -0.022 0.000 1.002 74 S CB -0.376 62.821 63.200 -0.006 0.000 0.829 74 S HN 0.585 nan 8.310 nan 0.000 0.467 75 K N 0.556 120.945 120.400 -0.019 0.000 2.314 75 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 75 K C 0.170 176.720 176.600 -0.083 0.000 1.045 75 K CA 0.381 56.653 56.287 -0.026 0.000 0.988 75 K CB -0.161 32.356 32.500 0.028 0.000 0.783 75 K HN 0.421 nan 8.250 nan 0.000 0.484 76 N N 1.291 119.920 118.700 -0.119 0.000 2.726 76 N HA -0.121 4.619 4.740 -0.000 0.000 0.253 76 N C -1.810 173.564 175.510 -0.227 0.000 1.059 76 N CA 0.942 53.874 53.050 -0.196 0.000 0.701 76 N CB -1.003 37.348 38.487 -0.227 0.000 0.899 76 N HN 0.086 nan 8.380 nan 0.000 0.548 77 T N -0.601 113.810 114.554 -0.239 0.000 2.894 77 T HA 0.861 5.210 4.350 -0.000 0.000 0.309 77 T C -0.839 173.564 174.700 -0.496 0.000 1.208 77 T CA -0.070 61.818 62.100 -0.353 0.000 1.016 77 T CB 1.978 70.629 68.868 -0.361 0.000 1.192 77 T HN 0.459 nan 8.240 nan 0.000 0.491 78 A N 1.421 123.909 122.820 -0.554 0.000 2.435 78 A HA 0.887 5.207 4.320 -0.000 0.000 0.304 78 A C -1.917 175.451 177.584 -0.361 0.000 1.064 78 A CA -0.727 51.064 52.037 -0.410 0.000 0.727 78 A CB 1.037 19.913 19.000 -0.207 0.000 1.284 78 A HN 0.720 nan 8.150 nan 0.000 0.415 79 Y N 0.004 120.454 120.300 0.250 0.000 2.598 79 Y HA 0.727 5.277 4.550 -0.000 0.000 0.340 79 Y C -0.392 175.660 175.900 0.253 0.000 1.038 79 Y CA -1.192 57.054 58.100 0.243 0.000 1.100 79 Y CB 2.100 40.618 38.460 0.097 0.000 1.281 79 Y HN 0.526 nan 8.280 nan 0.000 0.488 80 L N 2.541 123.853 121.223 0.148 0.000 2.514 80 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 80 L C -1.021 175.700 176.870 -0.249 0.000 1.101 80 L CA -0.594 54.133 54.840 -0.189 0.000 0.911 80 L CB 0.849 42.359 42.059 -0.916 0.000 1.162 80 L HN 0.665 nan 8.230 nan 0.000 0.477 81 Q N 3.585 123.318 119.800 -0.111 0.000 2.327 81 Q HA 0.733 5.073 4.340 -0.000 0.000 0.254 81 Q C -1.664 174.207 176.000 -0.214 0.000 0.952 81 Q CA 0.446 56.160 55.803 -0.149 0.000 0.884 81 Q CB 1.095 29.791 28.738 -0.070 0.000 1.224 81 Q HN 0.707 nan 8.270 nan 0.000 0.422 82 L N 3.643 124.912 121.223 0.076 0.000 2.795 82 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 82 L C -0.656 176.267 176.870 0.089 0.000 0.935 82 L CA -0.379 54.523 54.840 0.102 0.000 0.985 82 L CB 1.863 43.942 42.059 0.033 0.000 1.433 82 L HN 0.679 nan 8.230 nan 0.000 0.447 83 R N 0.930 121.498 120.500 0.113 0.000 2.546 83 R HA 0.571 4.911 4.340 -0.000 0.000 0.266 83 R C 1.084 177.437 176.300 0.088 0.000 1.086 83 R CA 0.208 56.356 56.100 0.080 0.000 1.160 83 R CB 0.814 31.153 30.300 0.065 0.000 1.138 83 R HN 0.739 nan 8.270 nan 0.000 0.567 84 A N 1.247 124.109 122.820 0.071 0.000 1.969 84 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 84 A C 1.677 179.313 177.584 0.088 0.000 1.169 84 A CA 1.448 53.531 52.037 0.077 0.000 0.635 84 A CB -0.461 18.577 19.000 0.063 0.000 0.810 84 A HN 0.862 nan 8.150 nan 0.000 0.445 85 E N 0.110 120.358 120.200 0.080 0.000 2.409 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 85 E C -0.072 176.594 176.600 0.110 0.000 1.024 85 E CA 1.056 57.504 56.400 0.079 0.000 0.861 85 E CB -0.418 29.315 29.700 0.056 0.000 0.788 85 E HN 0.501 nan 8.360 nan 0.000 0.521 86 D N 1.627 122.119 120.400 0.154 0.000 2.349 86 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 86 D C -0.132 176.327 176.300 0.266 0.000 1.029 86 D CA 0.419 54.572 54.000 0.256 0.000 0.879 86 D CB 0.066 41.085 40.800 0.365 0.000 0.906 86 D HN 0.029 nan 8.370 nan 0.000 0.528 87 T N 1.514 116.175 114.554 0.180 0.000 2.750 87 T HA 0.472 4.822 4.350 -0.000 0.000 0.286 87 T C 0.234 175.035 174.700 0.168 0.000 0.911 87 T CA -0.107 62.093 62.100 0.167 0.000 1.130 87 T CB 0.659 69.600 68.868 0.122 0.000 0.873 87 T HN 0.117 nan 8.240 nan 0.000 0.536 88 A N 3.302 126.268 122.820 0.244 0.000 2.536 88 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 88 A C -1.129 176.599 177.584 0.241 0.000 1.119 88 A CA -0.726 51.407 52.037 0.161 0.000 0.654 88 A CB 0.928 19.932 19.000 0.008 0.000 1.291 88 A HN 0.495 nan 8.150 nan 0.000 0.439 89 V N 0.765 120.753 119.914 0.123 0.000 2.439 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 89 V C -1.369 174.762 176.094 0.061 0.000 1.039 89 V CA -0.057 62.306 62.300 0.105 0.000 0.913 89 V CB 0.878 32.685 31.823 -0.027 0.000 0.983 89 V HN 0.635 nan 8.190 nan 0.000 0.460 90 Y N 4.601 124.857 120.300 -0.075 0.000 2.356 90 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 90 Y C -0.293 175.714 175.900 0.178 0.000 0.958 90 Y CA -0.938 57.231 58.100 0.116 0.000 1.196 90 Y CB 0.947 39.438 38.460 0.052 0.000 1.137 90 Y HN 0.530 nan 8.280 nan 0.000 0.485 91 Y N 1.902 122.500 120.300 0.497 0.000 2.342 91 Y HA 0.478 5.027 4.550 -0.000 0.000 0.334 91 Y C 0.441 176.517 175.900 0.294 0.000 1.067 91 Y CA -1.219 57.143 58.100 0.436 0.000 1.128 91 Y CB 1.056 39.835 38.460 0.533 0.000 1.200 91 Y HN 0.650 nan 8.280 nan 0.000 0.464 92 c N 1.297 119.920 118.600 0.039 0.000 2.319 92 c HA 0.889 5.459 4.570 -0.000 0.000 0.335 92 c C 0.088 173.988 174.090 -0.315 0.000 1.274 92 c CA -0.702 55.288 56.329 -0.564 0.000 1.806 92 c CB -0.346 41.387 42.510 -1.296 0.000 2.329 92 c HN 0.880 nan 8.230 nan 0.000 0.524 93 S N 3.344 118.769 115.700 -0.459 0.000 2.599 93 S HA 0.833 5.303 4.470 -0.000 0.000 0.294 93 S C -0.651 173.761 174.600 -0.313 0.000 1.094 93 S CA -0.891 56.960 58.200 -0.581 0.000 0.931 93 S CB 1.291 63.612 63.200 -1.465 0.000 1.093 93 S HN 1.178 nan 8.310 nan 0.000 0.488 94 R N 0.267 120.654 120.500 -0.188 0.000 2.668 94 R HA 0.586 4.926 4.340 -0.000 0.000 0.279 94 R C -1.104 175.252 176.300 0.095 0.000 0.976 94 R CA -0.806 55.304 56.100 0.016 0.000 0.978 94 R CB 0.615 30.926 30.300 0.017 0.000 1.133 94 R HN 0.616 nan 8.270 nan 0.000 0.484 95 W N 0.944 122.317 121.300 0.121 0.000 2.141 95 W HA 0.389 5.049 4.660 -0.000 0.000 0.354 95 W C 1.014 177.559 176.519 0.042 0.000 1.297 95 W CA -0.158 57.249 57.345 0.104 0.000 1.380 95 W CB 0.883 30.527 29.460 0.307 0.000 1.168 95 W HN 0.937 nan 8.180 nan 0.000 0.639 96 G N 0.632 109.559 108.800 0.212 0.000 3.022 96 G HA2 0.376 4.335 3.960 -0.000 0.000 0.157 96 G HA3 0.376 4.335 3.960 -0.000 0.000 0.157 96 G C 0.468 175.384 174.900 0.026 0.000 1.691 96 G CA 0.130 45.251 45.100 0.036 0.000 1.079 96 G HN 0.597 nan 8.290 nan 0.000 0.549 97 G N -0.997 107.772 108.800 -0.051 0.000 2.481 97 G HA2 0.228 4.188 3.960 -0.000 0.000 0.251 97 G HA3 0.228 4.188 3.960 -0.000 0.000 0.251 97 G C 0.791 175.671 174.900 -0.033 0.000 1.492 97 G CA 0.965 46.045 45.100 -0.033 0.000 1.060 97 G HN 0.483 nan 8.290 nan 0.000 0.553 98 D N -0.749 119.630 120.400 -0.036 0.000 2.077 98 D HA 0.040 4.680 4.640 -0.000 0.000 0.196 98 D C 1.682 177.871 176.300 -0.185 0.000 0.986 98 D CA 1.483 55.490 54.000 0.012 0.000 0.829 98 D CB -0.525 40.293 40.800 0.029 0.000 0.983 98 D HN 0.447 nan 8.370 nan 0.000 0.453 99 G N -1.446 107.161 108.800 -0.321 0.000 3.005 99 G HA2 0.426 4.386 3.960 -0.000 0.000 0.342 99 G HA3 0.426 4.386 3.960 -0.000 0.000 0.342 99 G C -1.310 173.140 174.900 -0.751 0.000 1.101 99 G CA -0.361 44.421 45.100 -0.530 0.000 1.225 99 G HN 0.274 nan 8.290 nan 0.000 0.462 100 Y N -0.642 119.318 120.300 -0.568 0.000 3.544 100 Y HA 0.306 4.855 4.550 -0.000 0.000 0.180 100 Y C 0.503 175.796 175.900 -1.011 0.000 0.573 100 Y CA -1.286 56.041 58.100 -1.289 0.000 1.092 100 Y CB -0.872 36.557 38.460 -1.719 0.000 1.192 100 Y HN 0.709 nan 8.280 nan 0.000 0.619 101 A N 0.498 123.123 122.820 -0.324 0.000 2.306 101 A HA 0.819 5.139 4.320 -0.000 0.000 0.330 101 A C 0.122 177.808 177.584 0.169 0.000 1.146 101 A CA -0.786 51.231 52.037 -0.034 0.000 0.827 101 A CB 0.728 19.711 19.000 -0.028 0.000 1.178 101 A HN 0.355 nan 8.150 nan 0.000 0.490 102 M N 2.591 122.330 119.600 0.232 0.000 3.011 102 M HA 0.086 4.566 4.480 -0.000 0.000 0.292 102 M C 0.307 176.714 176.300 0.177 0.000 1.440 102 M CA -0.310 55.065 55.300 0.124 0.000 1.552 102 M CB 0.050 32.579 32.600 -0.118 0.000 1.187 102 M HN 0.862 nan 8.290 nan 0.000 0.520 103 D N 0.979 121.443 120.400 0.107 0.000 2.149 103 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 103 D C -0.210 176.039 176.300 -0.086 0.000 0.972 103 D CA 1.384 55.401 54.000 0.029 0.000 0.835 103 D CB -0.053 40.750 40.800 0.005 0.000 0.966 103 D HN 0.343 nan 8.370 nan 0.000 0.476 104 Y N -1.212 119.115 120.300 0.046 0.000 2.393 104 Y HA 0.453 5.002 4.550 -0.000 0.000 0.341 104 Y C -0.654 175.267 175.900 0.036 0.000 0.988 104 Y CA -1.025 57.125 58.100 0.082 0.000 1.078 104 Y CB 1.458 39.899 38.460 -0.031 0.000 1.203 104 Y HN -0.190 nan 8.280 nan 0.000 0.453 105 W N 0.687 122.068 121.300 0.134 0.000 2.962 105 W HA 0.677 5.337 4.660 -0.000 0.000 0.341 105 W C 0.348 176.959 176.519 0.155 0.000 1.155 105 W CA -1.016 56.395 57.345 0.109 0.000 1.165 105 W CB 1.299 30.780 29.460 0.036 0.000 1.435 105 W HN 0.667 nan 8.180 nan 0.000 0.546 106 G N 0.535 109.586 108.800 0.419 0.000 2.504 106 G HA2 0.272 4.232 3.960 -0.000 0.000 0.257 106 G HA3 0.272 4.232 3.960 -0.000 0.000 0.257 106 G C 0.464 175.590 174.900 0.376 0.000 1.451 106 G CA -0.053 45.239 45.100 0.320 0.000 1.059 106 G HN 0.462 nan 8.290 nan 0.000 0.550 107 Q N -0.945 119.015 119.800 0.267 0.000 2.392 107 Q HA 0.323 4.663 4.340 -0.000 0.000 0.219 107 Q C 0.782 176.850 176.000 0.115 0.000 0.895 107 Q CA 1.003 56.937 55.803 0.218 0.000 0.929 107 Q CB 0.335 29.152 28.738 0.132 0.000 1.077 107 Q HN 1.839 nan 8.270 nan 0.000 0.532 108 G N 1.619 110.421 108.800 0.004 0.000 2.785 108 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 108 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 108 G C -0.457 174.389 174.900 -0.091 0.000 1.155 108 G CA -0.265 44.661 45.100 -0.291 0.000 0.760 108 G HN 0.559 nan 8.290 nan 0.000 0.624 109 T N -0.411 114.123 114.554 -0.034 0.000 2.841 109 T HA 0.679 5.028 4.350 -0.000 0.000 0.283 109 T C -0.015 174.684 174.700 -0.002 0.000 1.000 109 T CA -0.831 61.263 62.100 -0.011 0.000 0.977 109 T CB 2.241 71.111 68.868 0.003 0.000 0.979 109 T HN 1.606 nan 8.240 nan 0.000 0.446 110 L N 3.018 124.233 121.223 -0.012 0.000 2.397 110 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 110 L C -0.859 176.003 176.870 -0.013 0.000 1.148 110 L CA -0.203 54.645 54.840 0.014 0.000 0.825 110 L CB 0.911 42.969 42.059 -0.001 0.000 1.117 110 L HN 0.662 nan 8.230 nan 0.000 0.456 111 V N 3.571 123.499 119.914 0.023 0.000 2.482 111 V HA 0.454 4.573 4.120 -0.000 0.000 0.295 111 V C -0.479 175.632 176.094 0.028 0.000 1.026 111 V CA -0.536 61.736 62.300 -0.047 0.000 0.856 111 V CB 1.819 33.501 31.823 -0.236 0.000 1.001 111 V HN 0.903 nan 8.190 nan 0.000 0.424 112 T N 2.169 116.730 114.554 0.012 0.000 2.779 112 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 112 T C -0.373 174.367 174.700 0.066 0.000 0.987 112 T CA -0.691 61.438 62.100 0.049 0.000 0.966 112 T CB 1.769 70.648 68.868 0.019 0.000 0.933 112 T HN 0.227 nan 8.240 nan 0.000 0.442 113 V N 3.187 123.153 119.914 0.087 0.000 2.270 113 V HA 0.631 4.751 4.120 -0.000 0.000 0.263 113 V C 0.184 176.342 176.094 0.106 0.000 1.066 113 V CA -0.261 62.088 62.300 0.081 0.000 0.857 113 V CB 0.085 31.954 31.823 0.076 0.000 1.099 113 V HN 1.064 nan 8.190 nan 0.000 0.476 114 S N 3.073 118.846 115.700 0.122 0.000 2.563 114 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 114 S C -0.144 174.492 174.600 0.059 0.000 1.155 114 S CA -0.565 57.703 58.200 0.114 0.000 0.928 114 S CB 1.828 65.163 63.200 0.226 0.000 1.107 114 S HN 0.719 nan 8.310 nan 0.000 0.462 115 S N 2.989 118.685 115.700 -0.007 0.000 2.700 115 S HA 0.672 5.142 4.470 -0.000 0.000 0.321 115 S C 0.054 174.573 174.600 -0.135 0.000 1.161 115 S CA -0.224 57.948 58.200 -0.046 0.000 1.078 115 S CB 0.017 63.192 63.200 -0.041 0.000 1.302 115 S HN 1.298 nan 8.310 nan 0.000 0.540 116 A N 2.486 125.210 122.820 -0.160 0.000 2.555 116 A HA 0.703 5.022 4.320 -0.000 0.000 0.297 116 A C 0.048 177.544 177.584 -0.148 0.000 1.060 116 A CA -0.742 51.103 52.037 -0.320 0.000 0.710 116 A CB 0.841 19.304 19.000 -0.895 0.000 1.282 116 A HN 0.983 nan 8.150 nan 0.000 0.399 117 S N 0.657 116.291 115.700 -0.110 0.000 2.655 117 S HA 0.677 5.147 4.470 -0.000 0.000 0.265 117 S C 0.098 174.739 174.600 0.069 0.000 1.240 117 S CA 0.014 58.210 58.200 -0.005 0.000 0.986 117 S CB 0.796 63.986 63.200 -0.017 0.000 0.985 117 S HN 0.948 nan 8.310 nan 0.000 0.562 118 T N 1.576 116.193 114.554 0.105 0.000 2.832 118 T HA 0.380 4.730 4.350 -0.000 0.000 0.313 118 T C -0.399 174.368 174.700 0.113 0.000 1.035 118 T CA -0.508 61.695 62.100 0.172 0.000 0.950 118 T CB 0.263 69.242 68.868 0.185 0.000 0.984 118 T HN 0.574 nan 8.240 nan 0.000 0.486 119 K N 2.988 123.443 120.400 0.091 0.000 2.264 119 K HA 0.507 4.827 4.320 -0.000 0.000 0.277 119 K C 0.703 177.268 176.600 -0.058 0.000 1.067 119 K CA -0.363 55.938 56.287 0.022 0.000 0.900 119 K CB 0.392 32.901 32.500 0.013 0.000 1.124 119 K HN 0.623 nan 8.250 nan 0.000 0.469 120 G N 5.839 114.578 108.800 -0.103 0.000 2.340 120 G HA2 0.145 4.105 3.960 -0.000 0.000 0.245 120 G HA3 0.145 4.105 3.960 -0.000 0.000 0.245 120 G C -2.111 172.662 174.900 -0.211 0.000 1.294 120 G CA -0.838 44.109 45.100 -0.254 0.000 0.896 120 G HN 0.555 nan 8.290 nan 0.000 0.522 121 P HA 0.207 nan 4.420 nan 0.000 0.275 121 P C -0.048 177.120 177.300 -0.221 0.000 1.266 121 P CA -0.449 62.532 63.100 -0.197 0.000 0.793 121 P CB 1.020 32.563 31.700 -0.263 0.000 1.074 122 S N -0.811 114.728 115.700 -0.268 0.000 2.442 122 S HA 0.411 4.881 4.470 -0.000 0.000 0.297 122 S C -0.116 174.046 174.600 -0.730 0.000 1.131 122 S CA -0.757 57.198 58.200 -0.408 0.000 1.092 122 S CB 0.420 63.417 63.200 -0.339 0.000 0.998 122 S HN 0.200 nan 8.310 nan 0.000 0.478 123 V N 4.556 124.141 119.914 -0.549 0.000 2.364 123 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 123 V C -0.732 175.120 176.094 -0.403 0.000 1.036 123 V CA -0.522 61.494 62.300 -0.474 0.000 0.880 123 V CB -0.501 31.168 31.823 -0.256 0.000 0.991 123 V HN 0.788 nan 8.190 nan 0.000 0.460 124 F N 6.574 126.516 119.950 -0.012 0.000 2.450 124 F HA 0.735 5.262 4.527 -0.000 0.000 0.328 124 F C -1.744 174.059 175.800 0.006 0.000 1.068 124 F CA -2.762 55.238 58.000 -0.001 0.000 1.007 124 F CB 0.685 39.690 39.000 0.008 0.000 1.251 124 F HN 0.287 nan 8.300 nan 0.000 0.492 125 P HA 0.612 nan 4.420 nan 0.000 0.304 125 P C -1.254 176.127 177.300 0.134 0.000 1.310 125 P CA -0.404 62.783 63.100 0.146 0.000 0.796 125 P CB 1.923 33.692 31.700 0.114 0.000 1.297 126 L N -1.620 119.669 121.223 0.110 0.000 2.403 126 L HA 0.711 5.051 4.340 -0.000 0.000 0.253 126 L C -0.391 176.517 176.870 0.062 0.000 1.045 126 L CA -1.348 53.539 54.840 0.077 0.000 0.845 126 L CB 1.942 44.045 42.059 0.074 0.000 1.447 126 L HN 0.311 nan 8.230 nan 0.000 0.411 127 A N 1.686 124.529 122.820 0.038 0.000 2.249 127 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 127 A C -2.251 175.344 177.584 0.018 0.000 1.290 127 A CA -0.989 51.066 52.037 0.029 0.000 0.893 127 A CB -0.263 18.748 19.000 0.018 0.000 1.165 127 A HN 0.470 nan 8.150 nan 0.000 0.530 137 T N 1.227 115.764 114.554 -0.029 0.000 2.791 137 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 137 T C 0.257 174.926 174.700 -0.051 0.000 0.999 137 T CA -0.069 62.005 62.100 -0.044 0.000 0.952 137 T CB 1.793 70.634 68.868 -0.046 0.000 0.938 137 T HN 1.033 nan 8.240 nan 0.000 0.444 138 A N 2.964 125.744 122.820 -0.067 0.000 2.322 138 A HA 0.771 5.091 4.320 -0.000 0.000 0.327 138 A C 0.268 177.776 177.584 -0.127 0.000 1.394 138 A CA -0.752 51.236 52.037 -0.081 0.000 0.921 138 A CB -0.043 18.914 19.000 -0.073 0.000 1.153 138 A HN 0.977 nan 8.150 nan 0.000 0.523 139 A N 2.738 125.493 122.820 -0.108 0.000 2.330 139 A HA 0.799 5.119 4.320 -0.000 0.000 0.327 139 A C -0.308 177.217 177.584 -0.099 0.000 1.155 139 A CA -0.481 51.479 52.037 -0.129 0.000 0.803 139 A CB 0.559 19.498 19.000 -0.103 0.000 1.208 139 A HN 1.726 nan 8.150 nan 0.000 0.477 140 L N 0.118 121.271 121.223 -0.116 0.000 2.223 140 L HA 1.118 5.458 4.340 -0.000 0.000 0.243 140 L C 0.061 176.954 176.870 0.038 0.000 1.105 140 L CA -0.373 54.447 54.840 -0.033 0.000 0.943 140 L CB 1.311 43.356 42.059 -0.024 0.000 1.542 140 L HN 1.225 nan 8.230 nan 0.000 0.437 141 G N -1.556 107.335 108.800 0.152 0.000 2.547 141 G HA2 0.544 4.504 3.960 -0.000 0.000 0.291 141 G HA3 0.544 4.504 3.960 -0.000 0.000 0.291 141 G C -1.829 173.221 174.900 0.249 0.000 1.471 141 G CA -0.500 44.752 45.100 0.253 0.000 0.798 141 G HN 0.842 nan 8.290 nan 0.000 0.504 142 c N -0.155 118.594 118.600 0.248 0.000 2.454 142 c HA 0.800 5.369 4.570 -0.000 0.000 0.336 142 c C -0.157 173.999 174.090 0.109 0.000 1.189 142 c CA -0.559 55.842 56.329 0.121 0.000 1.877 142 c CB 1.126 43.628 42.510 -0.014 0.000 2.348 142 c HN 0.713 nan 8.230 nan 0.000 0.508 143 L N 2.911 124.195 121.223 0.102 0.000 2.470 143 L HA 0.460 4.799 4.340 -0.000 0.000 0.253 143 L C -0.575 176.319 176.870 0.039 0.000 1.163 143 L CA 0.161 55.077 54.840 0.126 0.000 0.932 143 L CB 0.671 42.865 42.059 0.225 0.000 1.213 143 L HN 0.569 nan 8.230 nan 0.000 0.485 144 V N 3.672 123.566 119.914 -0.033 0.000 2.415 144 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 144 V C 0.367 176.464 176.094 0.005 0.000 1.042 144 V CA -0.177 62.038 62.300 -0.142 0.000 1.000 144 V CB 0.676 32.373 31.823 -0.211 0.000 1.015 144 V HN 0.650 nan 8.190 nan 0.000 0.478 145 K N 3.481 123.864 120.400 -0.029 0.000 2.316 145 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 145 K C -0.905 175.808 176.600 0.188 0.000 0.934 145 K CA -0.603 55.781 56.287 0.163 0.000 0.802 145 K CB 1.196 33.846 32.500 0.250 0.000 1.171 145 K HN 0.655 nan 8.250 nan 0.000 0.426 146 D N 2.552 123.097 120.400 0.242 0.000 3.437 146 D HA -0.215 4.425 4.640 -0.000 0.000 0.243 146 D C -1.417 174.998 176.300 0.191 0.000 1.104 146 D CA 1.402 55.495 54.000 0.155 0.000 1.009 146 D CB -1.083 39.779 40.800 0.104 0.000 0.937 146 D HN 0.545 nan 8.370 nan 0.000 0.417 147 Y N -1.199 119.111 120.300 0.017 0.000 2.615 147 Y HA 0.813 5.363 4.550 -0.000 0.000 0.341 147 Y C -1.387 174.563 175.900 0.083 0.000 1.089 147 Y CA -1.627 56.465 58.100 -0.014 0.000 1.049 147 Y CB 1.685 40.067 38.460 -0.130 0.000 1.296 147 Y HN 0.021 nan 8.280 nan 0.000 0.470 148 F N 2.668 122.614 119.950 -0.006 0.000 2.654 148 F HA 0.655 5.182 4.527 -0.000 0.000 0.314 148 F C -3.044 172.831 175.800 0.125 0.000 1.116 148 F CA -1.871 56.052 58.000 -0.128 0.000 1.017 148 F CB 2.352 41.197 39.000 -0.258 0.000 1.285 148 F HN 0.442 nan 8.300 nan 0.000 0.448 149 P HA 0.316 nan 4.420 nan 0.000 0.310 149 P C -0.895 176.396 177.300 -0.015 0.000 1.309 149 P CA -0.331 62.395 63.100 -0.624 0.000 0.769 149 P CB 1.144 32.474 31.700 -0.616 0.000 1.327 150 E N -0.008 120.226 120.200 0.058 0.000 2.428 150 E HA 0.114 4.463 4.350 -0.000 0.000 0.257 150 E C -1.731 174.891 176.600 0.037 0.000 1.197 150 E CA -0.850 55.659 56.400 0.182 0.000 0.974 150 E CB -0.530 29.237 29.700 0.112 0.000 0.976 150 E HN 0.464 nan 8.360 nan 0.000 0.463 151 P HA 0.347 nan 4.420 nan 0.000 0.346 151 P C -1.031 176.320 177.300 0.086 0.000 1.263 151 P CA -0.495 62.657 63.100 0.086 0.000 0.777 151 P CB 0.867 32.583 31.700 0.027 0.000 1.541 152 V N -0.652 119.298 119.914 0.060 0.000 2.612 152 V HA 0.237 4.357 4.120 -0.000 0.000 0.301 152 V C -0.396 175.698 176.094 -0.000 0.000 1.059 152 V CA -0.320 61.983 62.300 0.005 0.000 0.886 152 V CB 1.690 33.483 31.823 -0.049 0.000 1.007 152 V HN 0.445 nan 8.190 nan 0.000 0.426 153 T N 4.656 119.200 114.554 -0.017 0.000 3.162 153 T HA 0.314 4.664 4.350 -0.000 0.000 0.316 153 T C 0.078 174.762 174.700 -0.026 0.000 1.182 153 T CA -0.058 62.036 62.100 -0.010 0.000 1.015 153 T CB 0.265 69.126 68.868 -0.011 0.000 1.089 153 T HN 0.352 nan 8.240 nan 0.000 0.646 154 V N 3.493 123.398 119.914 -0.015 0.000 2.686 154 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 154 V C 0.416 176.505 176.094 -0.009 0.000 1.055 154 V CA -0.479 61.790 62.300 -0.052 0.000 1.050 154 V CB 1.177 32.993 31.823 -0.012 0.000 0.984 154 V HN 0.950 nan 8.190 nan 0.000 0.482 155 S N 2.607 118.256 115.700 -0.084 0.000 2.599 155 S HA 0.328 4.798 4.470 -0.000 0.000 0.269 155 S C -1.511 173.088 174.600 -0.003 0.000 1.135 155 S CA -0.914 57.306 58.200 0.033 0.000 1.027 155 S CB 0.032 63.252 63.200 0.032 0.000 1.129 155 S HN 0.515 nan 8.310 nan 0.000 0.458 156 W N 3.646 124.980 121.300 0.057 0.000 2.481 156 W HA 0.516 5.176 4.660 -0.000 0.000 0.320 156 W C 0.738 177.298 176.519 0.069 0.000 1.209 156 W CA 0.708 58.099 57.345 0.077 0.000 1.400 156 W CB -0.724 28.799 29.460 0.105 0.000 1.361 156 W HN 1.079 nan 8.180 nan 0.000 0.456 157 N N 0.478 119.290 118.700 0.186 0.000 5.833 157 N HA -0.275 4.465 4.740 -0.000 0.000 0.357 157 N C 0.782 176.341 175.510 0.082 0.000 0.922 157 N CA 0.662 53.783 53.050 0.118 0.000 1.099 157 N CB -1.143 37.424 38.487 0.134 0.000 0.862 157 N HN 0.295 nan 8.380 nan 0.000 0.427 158 S N -0.745 114.993 115.700 0.063 0.000 2.355 158 S HA 0.095 4.565 4.470 -0.000 0.000 0.210 158 S C 1.415 176.051 174.600 0.058 0.000 1.035 158 S CA 1.291 59.520 58.200 0.047 0.000 1.011 158 S CB -0.474 62.747 63.200 0.035 0.000 1.000 158 S HN 0.824 nan 8.310 nan 0.000 0.423 159 G N -0.729 108.108 108.800 0.061 0.000 4.552 159 G HA2 0.569 4.529 3.960 -0.000 0.000 0.281 159 G HA3 0.569 4.529 3.960 -0.000 0.000 0.281 159 G C 0.560 175.504 174.900 0.073 0.000 1.037 159 G CA 0.537 45.677 45.100 0.068 0.000 0.806 159 G HN 0.476 nan 8.290 nan 0.000 0.495 160 A N 0.138 123.010 122.820 0.086 0.000 1.855 160 A HA 0.425 4.745 4.320 -0.000 0.000 0.213 160 A C 0.813 178.455 177.584 0.096 0.000 1.195 160 A CA 0.760 52.845 52.037 0.080 0.000 0.610 160 A CB -0.090 18.956 19.000 0.077 0.000 0.837 160 A HN 0.333 nan 8.150 nan 0.000 0.444 161 L N 1.303 122.610 121.223 0.140 0.000 2.264 161 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 161 L C 0.735 177.669 176.870 0.105 0.000 1.039 161 L CA 0.853 55.769 54.840 0.126 0.000 0.829 161 L CB 1.299 43.460 42.059 0.170 0.000 1.211 161 L HN 0.354 nan 8.230 nan 0.000 0.427 162 T N -2.421 112.171 114.554 0.062 0.000 3.399 162 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 162 T C 0.250 174.966 174.700 0.027 0.000 0.983 162 T CA -0.350 61.782 62.100 0.053 0.000 0.967 162 T CB 0.061 68.963 68.868 0.057 0.000 1.186 162 T HN 0.288 nan 8.240 nan 0.000 0.504 163 S N 0.957 116.660 115.700 0.005 0.000 2.478 163 S HA 0.646 5.116 4.470 -0.000 0.000 0.312 163 S C 0.970 175.551 174.600 -0.031 0.000 1.094 163 S CA -0.149 58.050 58.200 -0.003 0.000 1.081 163 S CB 1.139 64.337 63.200 -0.003 0.000 1.007 163 S HN 1.069 nan 8.310 nan 0.000 0.475 164 G N 1.865 110.665 108.800 -0.001 0.000 2.338 164 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.296 164 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.296 164 G C -0.238 174.641 174.900 -0.034 0.000 1.040 164 G CA 0.000 45.085 45.100 -0.026 0.000 1.004 164 G HN 0.724 nan 8.290 nan 0.000 0.509 165 V N 1.059 121.034 119.914 0.101 0.000 2.357 165 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 165 V C -0.315 175.961 176.094 0.305 0.000 1.018 165 V CA -0.974 61.376 62.300 0.084 0.000 0.841 165 V CB 1.608 33.445 31.823 0.023 0.000 0.991 165 V HN 0.418 nan 8.190 nan 0.000 0.437 166 H N 1.766 120.838 119.070 0.003 0.000 2.762 166 H HA 0.494 5.050 4.556 -0.000 0.000 0.310 166 H C -0.023 175.379 175.328 0.123 0.000 1.004 166 H CA -0.490 55.557 56.048 -0.002 0.000 1.267 166 H CB 1.437 31.181 29.762 -0.029 0.000 1.437 166 H HN 0.578 nan 8.280 nan 0.000 0.498 167 T N 4.674 119.315 114.554 0.145 0.000 2.733 167 T HA 0.284 4.633 4.350 -0.000 0.000 0.294 167 T C 0.372 175.142 174.700 0.117 0.000 0.956 167 T CA -0.440 61.783 62.100 0.206 0.000 0.987 167 T CB 0.102 69.065 68.868 0.158 0.000 0.920 167 T HN 0.235 nan 8.240 nan 0.000 0.470 168 F N 3.704 123.714 119.950 0.100 0.000 2.378 168 F HA 0.389 4.916 4.527 -0.000 0.000 0.319 168 F C -1.419 174.417 175.800 0.059 0.000 1.155 168 F CA -1.948 56.097 58.000 0.075 0.000 1.157 168 F CB 0.399 39.451 39.000 0.086 0.000 1.252 168 F HN 0.371 nan 8.300 nan 0.000 0.550 169 P HA 0.336 nan 4.420 nan 0.000 0.276 169 P C -1.233 176.145 177.300 0.130 0.000 1.261 169 P CA -0.488 62.683 63.100 0.119 0.000 0.800 169 P CB 0.643 32.376 31.700 0.055 0.000 1.066 170 A N 0.417 123.257 122.820 0.034 0.000 2.239 170 A HA 0.742 5.062 4.320 -0.000 0.000 0.303 170 A C -0.499 177.011 177.584 -0.123 0.000 1.114 170 A CA -0.385 51.642 52.037 -0.017 0.000 0.871 170 A CB 0.523 19.466 19.000 -0.094 0.000 1.201 170 A HN 0.456 nan 8.150 nan 0.000 0.506 171 V N -2.125 117.717 119.914 -0.120 0.000 2.891 171 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 171 V C -0.828 175.305 176.094 0.065 0.000 1.171 171 V CA -0.839 61.420 62.300 -0.068 0.000 0.943 171 V CB 1.132 32.966 31.823 0.019 0.000 1.037 171 V HN 0.972 nan 8.190 nan 0.000 0.427 172 L N 3.751 125.042 121.223 0.112 0.000 2.456 172 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 172 L C 0.570 177.545 176.870 0.174 0.000 1.124 172 L CA 0.838 55.862 54.840 0.306 0.000 0.880 172 L CB 0.266 42.500 42.059 0.292 0.000 1.192 172 L HN 0.878 nan 8.230 nan 0.000 0.463 173 Q N 2.129 122.026 119.800 0.161 0.000 2.368 173 Q HA 0.134 4.474 4.340 -0.000 0.000 0.237 173 Q C 1.358 177.400 176.000 0.071 0.000 0.987 173 Q CA 0.422 56.282 55.803 0.094 0.000 0.896 173 Q CB 0.881 29.666 28.738 0.078 0.000 1.241 173 Q HN 0.851 nan 8.270 nan 0.000 0.485 174 S N -0.448 115.281 115.700 0.049 0.000 2.419 174 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 174 S C 1.815 176.426 174.600 0.018 0.000 1.016 174 S CA 1.317 59.537 58.200 0.034 0.000 0.974 174 S CB -0.333 62.883 63.200 0.027 0.000 0.786 174 S HN 0.671 nan 8.310 nan 0.000 0.492 175 S N 1.501 117.211 115.700 0.015 0.000 2.368 175 S HA 0.283 4.753 4.470 -0.000 0.000 0.225 175 S C 1.628 176.210 174.600 -0.030 0.000 1.030 175 S CA 0.630 58.827 58.200 -0.005 0.000 0.999 175 S CB -1.243 61.957 63.200 0.000 0.000 0.844 175 S HN 1.712 nan 8.310 nan 0.000 0.459 176 G N 0.588 109.378 108.800 -0.017 0.000 2.455 176 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.169 176 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.169 176 G C -0.628 174.214 174.900 -0.097 0.000 1.074 176 G CA -0.257 44.810 45.100 -0.055 0.000 0.796 176 G HN 0.510 nan 8.290 nan 0.000 0.489 177 L N -0.455 120.739 121.223 -0.048 0.000 2.472 177 L HA 0.586 4.926 4.340 -0.000 0.000 0.260 177 L C -0.349 176.496 176.870 -0.043 0.000 0.963 177 L CA -1.457 53.323 54.840 -0.100 0.000 0.829 177 L CB 1.597 43.635 42.059 -0.036 0.000 1.348 177 L HN 0.073 nan 8.230 nan 0.000 0.408 178 Y N 0.616 120.753 120.300 -0.272 0.000 2.326 178 Y HA 0.644 5.193 4.550 -0.000 0.000 0.324 178 Y C 0.564 176.313 175.900 -0.251 0.000 1.291 178 Y CA -1.283 56.581 58.100 -0.393 0.000 1.348 178 Y CB 1.666 39.692 38.460 -0.724 0.000 1.294 178 Y HN 0.454 nan 8.280 nan 0.000 0.525 179 S N 1.644 117.456 115.700 0.186 0.000 2.626 179 S HA 0.634 5.104 4.470 -0.000 0.000 0.275 179 S C -1.436 173.317 174.600 0.255 0.000 1.175 179 S CA -0.710 57.672 58.200 0.303 0.000 0.982 179 S CB -0.016 63.304 63.200 0.200 0.000 1.093 179 S HN 0.592 nan 8.310 nan 0.000 0.472 180 L N 2.252 123.651 121.223 0.294 0.000 2.293 180 L HA 1.038 5.378 4.340 -0.000 0.000 0.264 180 L C -0.507 176.447 176.870 0.140 0.000 1.029 180 L CA -0.579 54.389 54.840 0.212 0.000 0.897 180 L CB 1.376 43.585 42.059 0.251 0.000 1.497 180 L HN 0.424 nan 8.230 nan 0.000 0.495 181 S N -0.428 115.351 115.700 0.132 0.000 2.614 181 S HA 0.612 5.081 4.470 -0.000 0.000 0.275 181 S C -1.093 173.655 174.600 0.246 0.000 1.161 181 S CA -0.577 57.675 58.200 0.087 0.000 0.969 181 S CB 1.436 64.564 63.200 -0.119 0.000 1.059 181 S HN 0.804 nan 8.310 nan 0.000 0.482 182 S N 2.533 118.390 115.700 0.262 0.000 2.498 182 S HA 0.773 5.243 4.470 -0.000 0.000 0.317 182 S C -0.286 174.595 174.600 0.468 0.000 1.090 182 S CA -0.544 57.891 58.200 0.390 0.000 1.089 182 S CB 0.235 63.639 63.200 0.339 0.000 0.997 182 S HN 0.804 nan 8.310 nan 0.000 0.470 183 V N 2.681 122.839 119.914 0.407 0.000 3.126 183 V HA 1.023 5.143 4.120 -0.000 0.000 0.314 183 V C -0.617 175.438 176.094 -0.066 0.000 1.138 183 V CA -0.697 61.727 62.300 0.206 0.000 1.034 183 V CB 1.557 33.469 31.823 0.150 0.000 1.075 183 V HN 0.742 nan 8.190 nan 0.000 0.442 184 V N 1.191 120.914 119.914 -0.319 0.000 3.077 184 V HA 0.809 4.929 4.120 -0.000 0.000 0.299 184 V C -0.463 175.393 176.094 -0.397 0.000 1.276 184 V CA 0.586 62.591 62.300 -0.492 0.000 0.993 184 V CB 2.570 33.788 31.823 -1.008 0.000 1.076 184 V HN 1.607 nan 8.190 nan 0.000 0.434 185 T N 2.908 117.270 114.554 -0.319 0.000 2.885 185 T HA 0.930 5.280 4.350 -0.000 0.000 0.285 185 T C -0.552 174.014 174.700 -0.224 0.000 1.019 185 T CA -0.211 61.740 62.100 -0.248 0.000 1.010 185 T CB 1.577 70.331 68.868 -0.189 0.000 1.022 185 T HN 1.836 nan 8.240 nan 0.000 0.466 186 V N -2.081 117.719 119.914 -0.191 0.000 3.258 186 V HA 0.768 4.887 4.120 -0.000 0.000 0.299 186 V C -3.241 172.803 176.094 -0.084 0.000 1.376 186 V CA -2.828 59.393 62.300 -0.131 0.000 1.063 186 V CB 1.009 32.741 31.823 -0.152 0.000 1.103 186 V HN 0.716 nan 8.190 nan 0.000 0.451 187 P HA 0.308 nan 4.420 nan 0.000 0.271 187 P C 0.595 177.885 177.300 -0.017 0.000 1.233 187 P CA 0.120 63.205 63.100 -0.024 0.000 0.789 187 P CB 0.599 32.296 31.700 -0.005 0.000 0.951 188 S N -0.771 114.921 115.700 -0.012 0.000 2.522 188 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 188 S C 0.893 175.500 174.600 0.011 0.000 0.986 188 S CA 0.562 58.759 58.200 -0.005 0.000 0.929 188 S CB -0.594 62.601 63.200 -0.007 0.000 0.769 188 S HN 0.580 nan 8.310 nan 0.000 0.529 189 S N 1.441 117.151 115.700 0.015 0.000 3.812 189 S HA 0.449 4.919 4.470 -0.000 0.000 0.195 189 S C 0.700 175.323 174.600 0.039 0.000 1.460 189 S CA 0.047 58.260 58.200 0.023 0.000 1.052 189 S CB -0.088 63.122 63.200 0.016 0.000 1.385 189 S HN 0.384 nan 8.310 nan 0.000 0.490 190 S N 0.658 116.392 115.700 0.056 0.000 4.476 190 S HA 0.064 4.534 4.470 -0.000 0.000 0.193 190 S C 0.703 175.378 174.600 0.126 0.000 1.131 190 S CA 0.343 58.601 58.200 0.096 0.000 1.198 190 S CB -0.715 62.569 63.200 0.141 0.000 1.566 190 S HN 0.406 nan 8.310 nan 0.000 0.507 191 L N 2.410 123.709 121.223 0.127 0.000 3.398 191 L HA -0.219 4.121 4.340 -0.000 0.000 0.179 191 L C 1.430 178.394 176.870 0.157 0.000 4.250 191 L CA 2.438 57.352 54.840 0.123 0.000 0.729 191 L CB -1.621 40.477 42.059 0.064 0.000 3.389 191 L HN 0.867 nan 8.230 nan 0.000 0.523 192 G N -3.059 105.800 108.800 0.098 0.000 3.986 192 G HA2 0.529 4.489 3.960 -0.000 0.000 0.343 192 G HA3 0.529 4.489 3.960 -0.000 0.000 0.343 192 G C 0.242 175.172 174.900 0.050 0.000 1.413 192 G CA 0.479 45.626 45.100 0.078 0.000 1.143 192 G HN 0.356 nan 8.290 nan 0.000 0.488 193 T N 0.149 114.727 114.554 0.040 0.000 3.545 193 T HA 0.055 4.405 4.350 -0.000 0.000 0.274 193 T C 1.697 176.383 174.700 -0.023 0.000 0.989 193 T CA 0.122 62.229 62.100 0.012 0.000 1.129 193 T CB 0.111 68.990 68.868 0.018 0.000 1.165 193 T HN 0.346 nan 8.240 nan 0.000 0.436 194 Q N 0.882 120.641 119.800 -0.068 0.000 1.922 194 Q HA 0.263 4.603 4.340 -0.000 0.000 0.224 194 Q C -0.002 175.896 176.000 -0.170 0.000 0.973 194 Q CA 1.199 56.919 55.803 -0.138 0.000 0.858 194 Q CB 0.529 29.137 28.738 -0.217 0.000 0.910 194 Q HN 0.366 nan 8.270 nan 0.000 0.456 195 T N -1.547 112.804 114.554 -0.339 0.000 3.142 195 T HA 0.282 4.632 4.350 -0.000 0.000 0.379 195 T C -2.350 172.074 174.700 -0.460 0.000 1.820 195 T CA -0.573 61.384 62.100 -0.239 0.000 1.086 195 T CB -0.038 68.759 68.868 -0.119 0.000 1.723 195 T HN 0.345 nan 8.240 nan 0.000 0.496 196 Y N 3.680 124.054 120.300 0.124 0.000 2.317 196 Y HA 0.598 5.148 4.550 -0.000 0.000 0.329 196 Y C -0.109 175.933 175.900 0.237 0.000 1.101 196 Y CA -0.904 57.328 58.100 0.220 0.000 1.228 196 Y CB 1.404 40.001 38.460 0.229 0.000 1.123 196 Y HN 0.571 nan 8.280 nan 0.000 0.457 197 I N 3.669 124.430 120.570 0.319 0.000 2.418 197 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 197 I C -0.252 175.793 176.117 -0.120 0.000 1.008 197 I CA -0.952 60.403 61.300 0.091 0.000 1.104 197 I CB 1.217 39.235 38.000 0.030 0.000 1.264 197 I HN 0.638 nan 8.210 nan 0.000 0.438 198 c N 4.298 122.563 118.600 -0.559 0.000 2.442 198 c HA 0.391 4.961 4.570 -0.000 0.000 0.362 198 c C 0.214 173.984 174.090 -0.532 0.000 1.242 198 c CA -0.905 54.756 56.329 -1.113 0.000 1.741 198 c CB -0.940 40.547 42.510 -1.704 0.000 2.378 198 c HN 0.627 nan 8.230 nan 0.000 0.549 199 N N 3.799 122.271 118.700 -0.380 0.000 2.439 199 N HA 0.278 5.018 4.740 -0.000 0.000 0.243 199 N C -0.155 175.235 175.510 -0.199 0.000 1.088 199 N CA 0.009 52.932 53.050 -0.211 0.000 0.940 199 N CB 1.494 39.912 38.487 -0.115 0.000 1.180 199 N HN 0.656 nan 8.380 nan 0.000 0.505 200 V N 2.413 122.215 119.914 -0.188 0.000 2.644 200 V HA 0.345 4.464 4.120 -0.000 0.000 0.295 200 V C 0.540 176.575 176.094 -0.099 0.000 1.053 200 V CA -0.695 61.514 62.300 -0.152 0.000 0.987 200 V CB 1.601 33.318 31.823 -0.177 0.000 1.006 200 V HN 0.640 nan 8.190 nan 0.000 0.472 201 N N 1.100 119.759 118.700 -0.068 0.000 2.264 201 N HA 0.336 5.075 4.740 -0.000 0.000 0.288 201 N C -1.737 173.785 175.510 0.020 0.000 1.094 201 N CA -0.536 52.497 53.050 -0.027 0.000 0.817 201 N CB 1.852 40.322 38.487 -0.029 0.000 1.604 201 N HN 0.862 nan 8.380 nan 0.000 0.473 202 H N 3.165 122.190 119.070 -0.076 0.000 2.974 202 H HA 0.196 4.752 4.556 -0.000 0.000 0.285 202 H C -0.004 175.310 175.328 -0.025 0.000 1.227 202 H CA -0.222 55.791 56.048 -0.058 0.000 1.569 202 H CB 0.973 30.688 29.762 -0.078 0.000 1.648 202 H HN 0.654 nan 8.280 nan 0.000 0.521 203 K N 2.455 122.771 120.400 -0.140 0.000 2.097 203 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 203 K C -0.993 175.557 176.600 -0.083 0.000 1.049 203 K CA 1.001 57.237 56.287 -0.086 0.000 0.933 203 K CB -0.410 32.041 32.500 -0.081 0.000 0.717 203 K HN 0.402 nan 8.250 nan 0.000 0.442 204 P HA -0.168 nan 4.420 nan 0.000 0.217 204 P C 0.936 178.283 177.300 0.078 0.000 1.148 204 P CA 1.503 64.560 63.100 -0.073 0.000 0.828 204 P CB 0.084 31.695 31.700 -0.148 0.000 0.783 205 S N -3.059 112.762 115.700 0.202 0.000 2.663 205 S HA 0.192 4.661 4.470 -0.000 0.000 0.243 205 S C 0.545 175.206 174.600 0.102 0.000 1.009 205 S CA -0.320 57.983 58.200 0.171 0.000 0.988 205 S CB -0.996 62.328 63.200 0.205 0.000 0.896 205 S HN -0.053 nan 8.310 nan 0.000 0.502 206 N N 1.433 120.177 118.700 0.073 0.000 2.809 206 N HA -0.174 4.565 4.740 -0.000 0.000 0.244 206 N C 0.199 175.731 175.510 0.036 0.000 1.018 206 N CA 1.853 54.926 53.050 0.038 0.000 0.917 206 N CB -2.280 36.221 38.487 0.024 0.000 1.130 206 N HN 0.893 nan 8.380 nan 0.000 0.591 207 T N -2.333 112.256 114.554 0.058 0.000 2.874 207 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 207 T C 0.034 174.740 174.700 0.010 0.000 0.994 207 T CA -0.530 61.583 62.100 0.022 0.000 1.015 207 T CB 2.621 71.488 68.868 -0.001 0.000 1.028 207 T HN 0.351 nan 8.240 nan 0.000 0.523 208 K N 0.851 121.239 120.400 -0.021 0.000 2.579 208 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 208 K C -2.168 174.400 176.600 -0.054 0.000 0.950 208 K CA -0.750 55.515 56.287 -0.036 0.000 0.862 208 K CB 1.730 34.215 32.500 -0.026 0.000 1.317 208 K HN 0.605 nan 8.250 nan 0.000 0.436 209 V N 2.101 121.968 119.914 -0.078 0.000 2.735 209 V HA 0.461 4.580 4.120 -0.000 0.000 0.310 209 V C -0.999 175.036 176.094 -0.098 0.000 1.061 209 V CA -0.836 61.413 62.300 -0.085 0.000 0.913 209 V CB 2.025 33.785 31.823 -0.105 0.000 1.005 209 V HN 0.788 nan 8.190 nan 0.000 0.428 210 D N 2.412 122.763 120.400 -0.082 0.000 2.795 210 D HA 0.274 4.914 4.640 -0.000 0.000 0.335 210 D C 0.198 176.452 176.300 -0.077 0.000 1.262 210 D CA -0.459 53.487 54.000 -0.090 0.000 0.885 210 D CB 0.686 41.449 40.800 -0.062 0.000 1.047 210 D HN 0.301 nan 8.370 nan 0.000 0.500 211 K N 1.073 121.419 120.400 -0.090 0.000 2.132 211 K HA 0.333 4.653 4.320 -0.000 0.000 0.240 211 K C 1.052 177.625 176.600 -0.046 0.000 1.036 211 K CA -0.160 56.095 56.287 -0.054 0.000 0.888 211 K CB 1.235 33.707 32.500 -0.048 0.000 1.071 211 K HN 0.218 nan 8.250 nan 0.000 0.502 212 K N -1.798 118.609 120.400 0.011 0.000 2.399 212 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 212 K C -1.082 175.583 176.600 0.109 0.000 1.049 212 K CA -0.987 55.341 56.287 0.068 0.000 0.890 212 K CB 1.257 33.804 32.500 0.078 0.000 1.430 212 K HN 0.140 nan 8.250 nan 0.000 0.459 213 V N 0.838 120.853 119.914 0.168 0.000 2.789 213 V HA 0.436 4.556 4.120 -0.000 0.000 0.311 213 V C -1.195 174.986 176.094 0.146 0.000 1.073 213 V CA -0.573 61.822 62.300 0.158 0.000 0.921 213 V CB 1.648 33.587 31.823 0.194 0.000 1.009 213 V HN 0.963 nan 8.190 nan 0.000 0.426 214 E N 3.551 123.814 120.200 0.105 0.000 2.372 214 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 214 E C -2.985 173.654 176.600 0.065 0.000 0.946 214 E CA -1.723 54.731 56.400 0.090 0.000 0.769 214 E CB 1.736 31.482 29.700 0.077 0.000 1.230 214 E HN 0.420 nan 8.360 nan 0.000 0.442 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.124 63.100 0.041 0.000 0.800 215 P CB 0.000 31.723 31.700 0.039 0.000 0.726