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 3gns_1_A DATA FIRST_RESID -3 DATA SEQUENCE LAAAMLNLEN KTYVIMGIAN KRSIAFGVAK VLDQLGAKLV FTYRKERSRK DATA SEQUENCE ELEKLLEQLN QPEAHLYQID VQSDEEVING FEQIGKDVGN IDGVYHSIXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQDISSYSLT IVAHEAKKLM PEGGSIVATT DATA SEQUENCE YLXXXXXXXX YNVMGVAKAS LEANVKYLAL DLGPDNIRVN AISAGPIRTL DATA SEQUENCE XXXXXXXXNT ILKEIEERAP LKRNVDQVEV GKTAAYLLSD LSSGVTGENI DATA SEQUENCE HVDSGFHAIK 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 -3 L HA 0.000 nan 4.340 nan 0.000 0.249 -3 L C 0.000 176.874 176.870 0.006 0.000 1.165 -3 L CA 0.000 54.843 54.840 0.005 0.000 0.813 -3 L CB 0.000 42.062 42.059 0.005 0.000 0.961 -2 A N -0.073 122.751 122.820 0.007 0.000 2.574 -2 A HA 0.767 5.098 4.320 0.017 0.000 0.283 -2 A C 0.716 178.305 177.584 0.009 0.000 1.270 -2 A CA 0.452 52.494 52.037 0.007 0.000 0.945 -2 A CB -0.146 18.858 19.000 0.007 0.000 1.127 -2 A HN 0.409 nan 8.150 nan 0.000 0.522 -1 A N -0.177 122.648 122.820 0.009 0.000 2.640 -1 A HA 0.566 4.897 4.320 0.017 0.000 0.282 -1 A C 1.623 179.214 177.584 0.011 0.000 1.357 -1 A CA 0.554 52.598 52.037 0.011 0.000 0.946 -1 A CB -0.794 18.212 19.000 0.011 0.000 1.065 -1 A HN 1.066 nan 8.150 nan 0.000 0.541 0 A N 0.489 123.315 122.820 0.010 0.000 2.266 0 A HA -0.203 4.127 4.320 0.017 0.000 0.219 0 A C 1.884 179.475 177.584 0.012 0.000 1.178 0 A CA 1.630 53.674 52.037 0.011 0.000 0.678 0 A CB -0.923 18.084 19.000 0.010 0.000 0.789 0 A HN 1.020 nan 8.150 nan 0.000 0.486 1 M N -1.991 117.616 119.600 0.012 0.000 2.722 1 M HA 0.141 4.631 4.480 0.017 0.000 0.238 1 M C 0.511 176.819 176.300 0.013 0.000 1.098 1 M CA 1.116 56.423 55.300 0.013 0.000 1.062 1 M CB -0.259 32.350 32.600 0.016 0.000 1.573 1 M HN 0.128 nan 8.290 nan 0.000 0.531 2 L N 0.748 121.978 121.223 0.012 0.000 2.446 2 L HA 0.196 4.546 4.340 0.017 0.000 0.219 2 L C 0.967 177.842 176.870 0.008 0.000 1.116 2 L CA 0.413 55.258 54.840 0.007 0.000 0.844 2 L CB -0.864 41.199 42.059 0.006 0.000 0.970 2 L HN 0.487 nan 8.230 nan 0.000 0.457 3 N N -0.380 118.330 118.700 0.016 0.000 1.175 3 N HA -0.336 4.414 4.740 0.017 0.000 0.114 3 N C 1.104 176.638 175.510 0.040 0.000 0.804 3 N CA 1.664 54.731 53.050 0.030 0.000 0.858 3 N CB -0.913 37.599 38.487 0.042 0.000 1.032 3 N HN 0.145 nan 8.380 nan 0.000 0.617 4 L N -0.767 120.505 121.223 0.082 0.000 5.272 4 L HA -0.272 4.079 4.340 0.017 0.000 0.439 4 L C 0.512 177.433 176.870 0.084 0.000 1.014 4 L CA 1.464 56.366 54.840 0.104 0.000 1.156 4 L CB -0.882 41.181 42.059 0.006 0.000 1.767 4 L HN 0.633 nan 8.230 nan 0.000 0.703 5 E N 1.165 121.398 120.200 0.055 0.000 2.070 5 E HA 0.103 4.463 4.350 0.017 0.000 0.282 5 E C 0.717 177.349 176.600 0.053 0.000 1.104 5 E CA 0.240 56.669 56.400 0.049 0.000 0.876 5 E CB 0.321 30.040 29.700 0.031 0.000 1.055 5 E HN 0.336 nan 8.360 nan 0.000 0.401 6 N N 2.502 121.241 118.700 0.064 0.000 2.947 6 N HA -0.124 4.626 4.740 0.017 0.000 0.185 6 N C -0.856 174.674 175.510 0.033 0.000 1.026 6 N CA 0.615 53.692 53.050 0.046 0.000 1.028 6 N CB -0.517 37.985 38.487 0.026 0.000 0.985 6 N HN 0.477 nan 8.380 nan 0.000 0.559 7 K N 1.131 121.572 120.400 0.067 0.000 2.102 7 K HA 0.462 4.793 4.320 0.017 0.000 0.244 7 K C 0.145 176.673 176.600 -0.120 0.000 1.021 7 K CA 0.176 56.437 56.287 -0.043 0.000 0.913 7 K CB 0.583 33.087 32.500 0.007 0.000 1.062 7 K HN -0.032 nan 8.250 nan 0.000 0.485 8 T N 1.742 116.021 114.554 -0.459 0.000 2.812 8 T HA 0.432 4.792 4.350 0.017 0.000 0.282 8 T C -1.053 173.233 174.700 -0.689 0.000 0.990 8 T CA -0.608 61.275 62.100 -0.361 0.000 0.960 8 T CB 0.224 68.939 68.868 -0.255 0.000 0.948 8 T HN 0.240 nan 8.240 nan 0.000 0.438 9 Y N 0.791 121.034 120.300 -0.094 0.000 2.429 9 Y HA 0.543 5.103 4.550 0.017 0.000 0.342 9 Y C 0.060 175.891 175.900 -0.114 0.000 1.004 9 Y CA -1.380 56.673 58.100 -0.079 0.000 1.075 9 Y CB 1.202 39.634 38.460 -0.047 0.000 1.214 9 Y HN 0.301 nan 8.280 nan 0.000 0.455 10 V N 5.256 125.205 119.914 0.058 0.000 2.408 10 V HA 0.196 4.327 4.120 0.017 0.000 0.267 10 V C -0.073 176.078 176.094 0.095 0.000 1.047 10 V CA -0.473 61.842 62.300 0.025 0.000 0.937 10 V CB 0.126 32.003 31.823 0.090 0.000 0.999 10 V HN 0.484 nan 8.190 nan 0.000 0.472 11 I N 6.639 127.194 120.570 -0.024 0.000 2.297 11 I HA 0.392 4.572 4.170 0.017 0.000 0.291 11 I C 0.107 176.382 176.117 0.263 0.000 1.033 11 I CA -0.002 61.390 61.300 0.153 0.000 1.253 11 I CB 0.993 39.036 38.000 0.072 0.000 1.396 11 I HN 0.531 nan 8.210 nan 0.000 0.476 12 M N 3.776 123.557 119.600 0.303 0.000 2.367 12 M HA 0.554 5.044 4.480 0.017 0.000 0.339 12 M C 0.870 177.322 176.300 0.254 0.000 1.177 12 M CA -0.419 55.044 55.300 0.271 0.000 1.068 12 M CB 1.544 34.298 32.600 0.257 0.000 1.602 12 M HN 0.782 nan 8.290 nan 0.000 0.457 13 G N 2.491 111.418 108.800 0.211 0.000 2.291 13 G HA2 -0.214 3.756 3.960 0.017 0.000 0.271 13 G HA3 -0.214 3.756 3.960 0.017 0.000 0.271 13 G C -0.419 174.582 174.900 0.168 0.000 1.099 13 G CA -0.012 45.181 45.100 0.154 0.000 0.919 13 G HN 0.858 nan 8.290 nan 0.000 0.496 14 I N -0.381 120.301 120.570 0.187 0.000 3.010 14 I HA 0.674 4.855 4.170 0.017 0.000 0.330 14 I C 1.608 177.773 176.117 0.079 0.000 1.334 14 I CA 0.369 61.777 61.300 0.180 0.000 0.945 14 I CB -0.073 38.091 38.000 0.273 0.000 2.027 14 I HN 0.384 nan 8.210 nan 0.000 0.564 15 A N 3.852 126.706 122.820 0.056 0.000 1.870 15 A HA -0.237 4.093 4.320 0.017 0.000 0.219 15 A C 1.394 178.946 177.584 -0.054 0.000 1.224 15 A CA 2.368 54.410 52.037 0.009 0.000 0.650 15 A CB -0.617 18.391 19.000 0.013 0.000 0.836 15 A HN 0.774 nan 8.150 nan 0.000 0.454 16 N N -2.408 116.241 118.700 -0.085 0.000 3.464 16 N HA 0.169 4.919 4.740 0.017 0.000 0.335 16 N C 0.503 175.868 175.510 -0.242 0.000 1.489 16 N CA 0.023 52.987 53.050 -0.143 0.000 0.652 16 N CB 0.477 38.904 38.487 -0.100 0.000 2.334 16 N HN 0.224 nan 8.380 nan 0.000 0.560 17 K N 0.034 120.285 120.400 -0.248 0.000 2.358 17 K HA 0.187 4.517 4.320 0.017 0.000 0.200 17 K C 0.800 177.345 176.600 -0.092 0.000 1.030 17 K CA -0.094 55.963 56.287 -0.383 0.000 1.097 17 K CB 0.391 32.690 32.500 -0.335 0.000 0.862 17 K HN 0.563 nan 8.250 nan 0.000 0.534 18 R N -0.721 119.759 120.500 -0.034 0.000 2.437 18 R HA 0.299 4.649 4.340 0.017 0.000 0.257 18 R C -0.084 176.240 176.300 0.041 0.000 0.927 18 R CA -0.375 55.748 56.100 0.037 0.000 1.078 18 R CB 0.406 30.708 30.300 0.003 0.000 1.161 18 R HN -0.175 nan 8.270 nan 0.000 0.529 19 S N 1.077 116.803 115.700 0.044 0.000 2.562 19 S HA 0.144 4.625 4.470 0.017 0.000 0.281 19 S C 1.332 175.989 174.600 0.095 0.000 1.333 19 S CA -0.488 57.738 58.200 0.043 0.000 1.052 19 S CB 0.546 63.776 63.200 0.050 0.000 0.884 19 S HN 0.241 nan 8.310 nan 0.000 0.506 20 I N 2.456 123.035 120.570 0.015 0.000 2.335 20 I HA -0.249 3.931 4.170 0.017 0.000 0.251 20 I C 2.421 178.538 176.117 0.000 0.000 1.129 20 I CA 1.402 62.700 61.300 -0.002 0.000 1.402 20 I CB -0.407 37.585 38.000 -0.014 0.000 1.069 20 I HN 0.762 nan 8.210 nan 0.000 0.424 21 A N 0.169 123.042 122.820 0.089 0.000 2.067 21 A HA -0.215 4.115 4.320 0.017 0.000 0.219 21 A C 2.153 179.799 177.584 0.102 0.000 1.158 21 A CA 1.112 53.188 52.037 0.067 0.000 0.661 21 A CB -0.808 18.355 19.000 0.270 0.000 0.801 21 A HN 0.458 nan 8.150 nan 0.000 0.452 22 F N 1.027 120.966 119.950 -0.018 0.000 2.325 22 F HA 0.078 4.615 4.527 0.017 0.000 0.299 22 F C 2.169 177.941 175.800 -0.046 0.000 1.090 22 F CA 0.827 58.816 58.000 -0.017 0.000 1.392 22 F CB -0.569 38.416 39.000 -0.024 0.000 1.053 22 F HN 0.198 nan 8.300 nan 0.000 0.521 23 G N -0.188 108.503 108.800 -0.181 0.000 2.404 23 G HA2 -0.178 3.792 3.960 0.017 0.000 0.215 23 G HA3 -0.178 3.792 3.960 0.017 0.000 0.215 23 G C 1.797 176.506 174.900 -0.318 0.000 1.174 23 G CA 1.029 45.954 45.100 -0.292 0.000 0.780 23 G HN 0.261 nan 8.290 nan 0.000 0.537 24 V N 1.807 121.533 119.914 -0.313 0.000 2.324 24 V HA -0.223 3.907 4.120 0.017 0.000 0.250 24 V C 3.334 179.258 176.094 -0.284 0.000 1.060 24 V CA 2.141 64.211 62.300 -0.383 0.000 1.042 24 V CB -0.935 30.445 31.823 -0.739 0.000 0.650 24 V HN 0.483 nan 8.190 nan 0.000 0.450 25 A N 0.003 122.696 122.820 -0.212 0.000 1.902 25 A HA -0.217 4.114 4.320 0.017 0.000 0.217 25 A C 2.293 179.793 177.584 -0.139 0.000 1.181 25 A CA 1.938 53.943 52.037 -0.053 0.000 0.623 25 A CB -0.339 18.762 19.000 0.169 0.000 0.818 25 A HN 0.617 nan 8.150 nan 0.000 0.443 26 K N -0.547 119.642 120.400 -0.352 0.000 2.007 26 K HA 0.012 4.343 4.320 0.017 0.000 0.206 26 K C 1.910 178.392 176.600 -0.197 0.000 1.047 26 K CA 1.158 57.253 56.287 -0.320 0.000 0.937 26 K CB -0.665 31.537 32.500 -0.496 0.000 0.718 26 K HN 0.218 nan 8.250 nan 0.000 0.438 27 V N 2.664 122.456 119.914 -0.203 0.000 2.231 27 V HA -0.294 3.836 4.120 0.017 0.000 0.248 27 V C 2.442 178.464 176.094 -0.121 0.000 1.054 27 V CA 1.762 63.977 62.300 -0.143 0.000 1.015 27 V CB -0.526 31.212 31.823 -0.143 0.000 0.638 27 V HN 0.250 nan 8.190 nan 0.000 0.444 28 L N -0.154 120.982 121.223 -0.145 0.000 1.951 28 L HA -0.317 4.033 4.340 0.017 0.000 0.222 28 L C 2.439 179.270 176.870 -0.065 0.000 1.078 28 L CA 2.451 57.214 54.840 -0.130 0.000 0.778 28 L CB -0.856 41.105 42.059 -0.165 0.000 0.893 28 L HN 0.429 nan 8.230 nan 0.000 0.436 29 D N -0.895 119.485 120.400 -0.034 0.000 2.157 29 D HA -0.284 4.366 4.640 0.017 0.000 0.191 29 D C 2.210 178.510 176.300 0.000 0.000 1.004 29 D CA 1.620 55.628 54.000 0.014 0.000 0.854 29 D CB -0.045 40.783 40.800 0.046 0.000 0.936 29 D HN 0.258 nan 8.370 nan 0.000 0.446 30 Q N -1.077 118.706 119.800 -0.029 0.000 2.096 30 Q HA -0.138 4.213 4.340 0.017 0.000 0.204 30 Q C 1.550 177.538 176.000 -0.020 0.000 0.982 30 Q CA 0.726 56.513 55.803 -0.027 0.000 0.850 30 Q CB -0.065 28.644 28.738 -0.049 0.000 0.901 30 Q HN 0.329 nan 8.270 nan 0.000 0.422 31 L N -0.749 120.457 121.223 -0.029 0.000 2.610 31 L HA 0.029 4.379 4.340 0.017 0.000 0.232 31 L C 1.369 178.240 176.870 0.002 0.000 1.149 31 L CA 1.605 56.433 54.840 -0.020 0.000 0.872 31 L CB -0.567 41.467 42.059 -0.041 0.000 0.992 31 L HN 0.460 nan 8.230 nan 0.000 0.447 32 G N -1.178 107.631 108.800 0.015 0.000 2.176 32 G HA2 -0.193 3.777 3.960 0.017 0.000 0.232 32 G HA3 -0.193 3.777 3.960 0.017 0.000 0.232 32 G C 0.521 175.457 174.900 0.060 0.000 0.986 32 G CA 0.041 45.161 45.100 0.034 0.000 0.643 32 G HN 0.628 nan 8.290 nan 0.000 0.522 33 A N 0.602 123.463 122.820 0.068 0.000 2.269 33 A HA 0.703 5.033 4.320 0.017 0.000 0.302 33 A C 0.583 178.241 177.584 0.123 0.000 1.266 33 A CA -0.129 51.989 52.037 0.135 0.000 0.894 33 A CB 0.381 19.474 19.000 0.156 0.000 1.147 33 A HN 0.330 nan 8.150 nan 0.000 0.537 34 K N 0.904 121.364 120.400 0.100 0.000 2.591 34 K HA 0.271 4.602 4.320 0.017 0.000 0.280 34 K C -0.424 176.211 176.600 0.059 0.000 0.964 34 K CA 0.684 57.017 56.287 0.077 0.000 1.014 34 K CB -0.088 32.436 32.500 0.041 0.000 0.877 34 K HN 0.430 nan 8.250 nan 0.000 0.502 35 L N 1.228 122.462 121.223 0.018 0.000 2.415 35 L HA 0.571 4.921 4.340 0.017 0.000 0.256 35 L C -0.626 176.088 176.870 -0.260 0.000 1.010 35 L CA -0.836 53.911 54.840 -0.155 0.000 0.826 35 L CB 2.046 43.936 42.059 -0.281 0.000 1.405 35 L HN 0.380 nan 8.230 nan 0.000 0.410 36 V N 0.438 120.077 119.914 -0.458 0.000 3.141 36 V HA 0.645 4.775 4.120 0.017 0.000 0.312 36 V C -1.533 174.284 176.094 -0.462 0.000 1.157 36 V CA -0.683 61.465 62.300 -0.253 0.000 1.041 36 V CB 2.679 34.419 31.823 -0.139 0.000 1.071 36 V HN 0.480 nan 8.190 nan 0.000 0.441 37 F N 0.654 120.717 119.950 0.188 0.000 2.653 37 F HA 0.529 5.066 4.527 0.017 0.000 0.327 37 F C 0.016 175.898 175.800 0.137 0.000 1.195 37 F CA -0.489 57.612 58.000 0.169 0.000 0.993 37 F CB 2.137 41.241 39.000 0.173 0.000 1.259 37 F HN 0.456 nan 8.300 nan 0.000 0.478 38 T N 1.453 116.191 114.554 0.307 0.000 2.770 38 T HA 0.576 4.936 4.350 0.017 0.000 0.283 38 T C -0.941 173.898 174.700 0.231 0.000 0.988 38 T CA -0.551 61.651 62.100 0.170 0.000 0.957 38 T CB 0.559 69.452 68.868 0.041 0.000 0.930 38 T HN 0.476 nan 8.240 nan 0.000 0.443 39 Y N 2.832 123.212 120.300 0.134 0.000 2.320 39 Y HA 0.630 5.190 4.550 0.017 0.000 0.334 39 Y C 1.202 177.146 175.900 0.072 0.000 1.055 39 Y CA -1.358 56.792 58.100 0.083 0.000 1.143 39 Y CB 1.411 39.898 38.460 0.045 0.000 1.193 39 Y HN 0.749 nan 8.280 nan 0.000 0.477 40 R N 3.095 123.753 120.500 0.263 0.000 2.237 40 R HA 0.227 4.578 4.340 0.017 0.000 0.195 40 R C -0.789 175.613 176.300 0.170 0.000 0.956 40 R CA 0.590 56.785 56.100 0.160 0.000 1.029 40 R CB 0.284 30.662 30.300 0.129 0.000 0.972 40 R HN 0.792 nan 8.270 nan 0.000 0.493 41 K N 0.365 120.903 120.400 0.230 0.000 2.592 41 K HA 0.171 4.502 4.320 0.017 0.000 0.265 41 K C -1.466 175.204 176.600 0.117 0.000 1.006 41 K CA -0.595 55.787 56.287 0.159 0.000 0.907 41 K CB 1.047 33.604 32.500 0.095 0.000 1.309 41 K HN 0.207 nan 8.250 nan 0.000 0.452 42 E N 1.091 121.356 120.200 0.108 0.000 4.179 42 E HA -0.350 4.010 4.350 0.017 0.000 0.198 42 E C 0.338 176.869 176.600 -0.114 0.000 1.422 42 E CA 0.709 57.117 56.400 0.013 0.000 2.251 42 E CB -0.726 28.968 29.700 -0.010 0.000 2.090 42 E HN 0.970 nan 8.360 nan 0.000 0.508 43 R N 0.392 120.821 120.500 -0.118 0.000 2.838 43 R HA -0.408 3.942 4.340 0.017 0.000 0.404 43 R C 1.696 177.825 176.300 -0.285 0.000 0.829 43 R CA 3.892 59.894 56.100 -0.163 0.000 0.230 43 R CB -1.944 28.294 30.300 -0.105 0.000 0.588 43 R HN 0.780 nan 8.270 nan 0.000 0.229 44 S N 1.996 117.535 115.700 -0.267 0.000 2.484 44 S HA -0.219 4.261 4.470 0.017 0.000 0.250 44 S C 1.738 176.130 174.600 -0.347 0.000 0.995 44 S CA 1.793 59.845 58.200 -0.248 0.000 0.967 44 S CB -0.854 62.248 63.200 -0.164 0.000 0.752 44 S HN 0.712 nan 8.310 nan 0.000 0.517 45 R N 0.948 121.075 120.500 -0.621 0.000 2.417 45 R HA -0.023 4.327 4.340 0.017 0.000 0.220 45 R C 1.642 177.745 176.300 -0.327 0.000 1.128 45 R CA 1.183 56.891 56.100 -0.652 0.000 1.048 45 R CB -0.141 29.628 30.300 -0.885 0.000 0.835 45 R HN 0.203 nan 8.270 nan 0.000 0.483 46 K N 1.316 121.555 120.400 -0.268 0.000 2.141 46 K HA -0.001 4.329 4.320 0.017 0.000 0.202 46 K C 1.675 178.167 176.600 -0.179 0.000 1.045 46 K CA 1.287 57.462 56.287 -0.185 0.000 0.971 46 K CB -0.032 32.380 32.500 -0.148 0.000 0.795 46 K HN 0.268 nan 8.250 nan 0.000 0.459 47 E N 0.076 120.161 120.200 -0.192 0.000 2.171 47 E HA -0.184 4.176 4.350 0.017 0.000 0.197 47 E C 1.552 178.018 176.600 -0.222 0.000 0.997 47 E CA 0.938 57.222 56.400 -0.194 0.000 0.810 47 E CB 0.048 29.628 29.700 -0.199 0.000 0.738 47 E HN 0.077 nan 8.360 nan 0.000 0.467 48 L N 0.585 121.672 121.223 -0.227 0.000 1.994 48 L HA -0.154 4.196 4.340 0.017 0.000 0.208 48 L C 2.147 178.899 176.870 -0.196 0.000 1.071 48 L CA 1.843 56.538 54.840 -0.242 0.000 0.745 48 L CB -1.136 40.794 42.059 -0.215 0.000 0.892 48 L HN 0.184 nan 8.230 nan 0.000 0.431 49 E N -0.867 119.243 120.200 -0.150 0.000 2.409 49 E HA -0.143 4.217 4.350 0.017 0.000 0.198 49 E C 2.096 178.638 176.600 -0.097 0.000 1.024 49 E CA 0.403 56.739 56.400 -0.107 0.000 0.861 49 E CB 0.206 29.853 29.700 -0.087 0.000 0.788 49 E HN 0.204 nan 8.360 nan 0.000 0.521 50 K N 0.367 120.694 120.400 -0.121 0.000 2.020 50 K HA 0.018 4.349 4.320 0.017 0.000 0.206 50 K C 2.040 178.573 176.600 -0.111 0.000 1.038 50 K CA 0.463 56.685 56.287 -0.109 0.000 0.947 50 K CB -0.378 32.047 32.500 -0.126 0.000 0.744 50 K HN 0.143 nan 8.250 nan 0.000 0.442 51 L N 1.518 122.636 121.223 -0.174 0.000 1.991 51 L HA -0.250 4.100 4.340 0.017 0.000 0.221 51 L C 2.602 179.426 176.870 -0.076 0.000 1.079 51 L CA 1.352 56.060 54.840 -0.221 0.000 0.778 51 L CB -0.455 41.367 42.059 -0.395 0.000 0.893 51 L HN 0.262 nan 8.230 nan 0.000 0.437 52 L N -0.546 120.617 121.223 -0.099 0.000 2.447 52 L HA -0.204 4.146 4.340 0.017 0.000 0.225 52 L C 2.340 179.222 176.870 0.020 0.000 1.148 52 L CA 0.958 55.785 54.840 -0.023 0.000 0.808 52 L CB -0.307 41.712 42.059 -0.067 0.000 0.928 52 L HN 0.320 nan 8.230 nan 0.000 0.448 53 E N 0.170 120.367 120.200 -0.005 0.000 2.265 53 E HA -0.229 4.131 4.350 0.017 0.000 0.196 53 E C 1.987 178.608 176.600 0.034 0.000 0.996 53 E CA 1.009 57.413 56.400 0.008 0.000 0.832 53 E CB 0.005 29.698 29.700 -0.013 0.000 0.756 53 E HN 0.738 nan 8.360 nan 0.000 0.491 54 Q N -0.222 119.617 119.800 0.065 0.000 2.187 54 Q HA 0.069 4.420 4.340 0.017 0.000 0.199 54 Q C 0.610 176.659 176.000 0.082 0.000 0.957 54 Q CA 0.306 56.161 55.803 0.087 0.000 0.857 54 Q CB 0.148 28.977 28.738 0.153 0.000 0.929 54 Q HN 0.191 nan 8.270 nan 0.000 0.453 55 L N 1.979 123.263 121.223 0.102 0.000 2.371 55 L HA 0.164 4.515 4.340 0.017 0.000 0.272 55 L C -0.396 176.522 176.870 0.079 0.000 1.124 55 L CA -0.537 54.359 54.840 0.094 0.000 0.816 55 L CB 0.413 42.559 42.059 0.145 0.000 1.129 55 L HN 0.013 nan 8.230 nan 0.000 0.448 56 N N 2.909 121.649 118.700 0.067 0.000 2.968 56 N HA 0.109 4.860 4.740 0.017 0.000 0.271 56 N C -0.810 174.748 175.510 0.080 0.000 1.174 56 N CA -0.177 52.909 53.050 0.061 0.000 1.096 56 N CB 0.233 38.747 38.487 0.045 0.000 1.403 56 N HN 0.423 nan 8.380 nan 0.000 0.522 57 Q N 1.171 121.030 119.800 0.099 0.000 2.413 57 Q HA 0.238 4.588 4.340 0.017 0.000 0.258 57 Q C -1.823 174.235 176.000 0.097 0.000 1.037 57 Q CA -1.581 54.299 55.803 0.128 0.000 0.764 57 Q CB 1.862 30.722 28.738 0.203 0.000 1.217 57 Q HN 0.346 nan 8.270 nan 0.000 0.490 58 P HA -0.049 nan 4.420 nan 0.000 0.236 58 P C -0.294 177.027 177.300 0.035 0.000 1.177 58 P CA 0.849 63.979 63.100 0.051 0.000 0.773 58 P CB 0.661 32.391 31.700 0.049 0.000 0.878 59 E N -0.470 119.765 120.200 0.058 0.000 2.359 59 E HA 0.683 5.043 4.350 0.017 0.000 0.266 59 E C -0.994 175.559 176.600 -0.078 0.000 0.920 59 E CA -1.392 54.972 56.400 -0.059 0.000 0.788 59 E CB 2.215 31.850 29.700 -0.108 0.000 1.279 59 E HN -0.238 nan 8.360 nan 0.000 0.438 60 A N 2.107 124.758 122.820 -0.281 0.000 2.545 60 A HA 0.353 4.683 4.320 0.017 0.000 0.300 60 A C -1.097 176.372 177.584 -0.192 0.000 1.252 60 A CA -0.714 51.264 52.037 -0.099 0.000 0.753 60 A CB 0.116 19.073 19.000 -0.072 0.000 1.144 60 A HN 0.578 nan 8.150 nan 0.000 0.457 61 H N 3.702 122.839 119.070 0.112 0.000 2.541 61 H HA 0.516 5.082 4.556 0.018 0.000 0.316 61 H C -1.131 174.167 175.328 -0.051 0.000 1.043 61 H CA -0.699 55.359 56.048 0.017 0.000 1.232 61 H CB 1.416 31.257 29.762 0.132 0.000 1.406 61 H HN 0.328 nan 8.280 nan 0.000 0.469 62 L N 3.512 124.593 121.223 -0.237 0.000 2.354 62 L HA 0.417 4.767 4.340 0.017 0.000 0.264 62 L C -0.684 175.787 176.870 -0.665 0.000 1.008 62 L CA -1.117 53.633 54.840 -0.150 0.000 0.819 62 L CB 1.118 43.297 42.059 0.199 0.000 1.339 62 L HN 0.595 nan 8.230 nan 0.000 0.420 63 Y N 0.204 120.352 120.300 -0.252 0.000 2.331 63 Y HA 0.312 4.872 4.550 0.017 0.000 0.326 63 Y C 0.280 175.695 175.900 -0.808 0.000 1.020 63 Y CA -0.592 57.254 58.100 -0.424 0.000 1.136 63 Y CB 1.804 40.095 38.460 -0.282 0.000 1.157 63 Y HN 0.529 nan 8.280 nan 0.000 0.444 64 Q N 4.744 124.061 119.800 -0.804 0.000 2.263 64 Q HA 0.323 4.674 4.340 0.017 0.000 0.270 64 Q C -1.181 174.678 176.000 -0.234 0.000 1.104 64 Q CA 0.381 55.751 55.803 -0.723 0.000 0.909 64 Q CB 0.251 28.871 28.738 -0.197 0.000 1.214 64 Q HN 0.714 nan 8.270 nan 0.000 0.400 65 I N 3.859 124.338 120.570 -0.153 0.000 2.410 65 I HA 0.140 4.321 4.170 0.017 0.000 0.286 65 I C -0.521 175.612 176.117 0.026 0.000 1.009 65 I CA -0.741 60.531 61.300 -0.046 0.000 1.111 65 I CB 1.674 39.637 38.000 -0.063 0.000 1.262 65 I HN 0.483 nan 8.210 nan 0.000 0.443 66 D N 6.495 126.920 120.400 0.041 0.000 2.453 66 D HA 0.105 4.755 4.640 0.017 0.000 0.223 66 D C 1.429 177.770 176.300 0.068 0.000 1.183 66 D CA -0.217 53.822 54.000 0.065 0.000 0.933 66 D CB 1.029 41.868 40.800 0.065 0.000 1.038 66 D HN 0.416 nan 8.370 nan 0.000 0.513 67 V N 2.481 122.448 119.914 0.087 0.000 2.353 67 V HA -0.354 3.776 4.120 0.017 0.000 0.260 67 V C 2.108 178.243 176.094 0.068 0.000 1.091 67 V CA 1.508 63.865 62.300 0.094 0.000 1.088 67 V CB -0.756 31.162 31.823 0.159 0.000 0.672 67 V HN 0.449 nan 8.190 nan 0.000 0.455 68 Q N 0.422 120.273 119.800 0.084 0.000 2.234 68 Q HA -0.038 4.313 4.340 0.017 0.000 0.206 68 Q C 1.431 177.489 176.000 0.097 0.000 0.980 68 Q CA 1.674 57.535 55.803 0.096 0.000 0.869 68 Q CB -0.178 28.616 28.738 0.093 0.000 0.912 68 Q HN 0.783 nan 8.270 nan 0.000 0.436 69 S N 0.143 115.886 115.700 0.071 0.000 2.756 69 S HA 0.203 4.684 4.470 0.017 0.000 0.303 69 S C -0.293 174.336 174.600 0.049 0.000 1.135 69 S CA -0.720 57.521 58.200 0.069 0.000 1.066 69 S CB 0.825 64.062 63.200 0.062 0.000 1.008 69 S HN -0.014 nan 8.310 nan 0.000 0.482 70 D N 2.838 123.268 120.400 0.051 0.000 2.144 70 D HA -0.089 4.562 4.640 0.017 0.000 0.199 70 D C 1.507 177.825 176.300 0.031 0.000 0.984 70 D CA 1.207 55.222 54.000 0.024 0.000 0.834 70 D CB 0.196 41.023 40.800 0.045 0.000 0.955 70 D HN 0.673 nan 8.370 nan 0.000 0.465 71 E N 0.343 120.566 120.200 0.038 0.000 2.371 71 E HA -0.069 4.291 4.350 0.017 0.000 0.194 71 E C 1.634 178.253 176.600 0.031 0.000 1.012 71 E CA 0.163 56.583 56.400 0.033 0.000 0.860 71 E CB 0.126 29.843 29.700 0.030 0.000 0.811 71 E HN 0.427 nan 8.360 nan 0.000 0.502 72 E N 0.572 120.792 120.200 0.033 0.000 2.110 72 E HA -0.151 4.210 4.350 0.017 0.000 0.193 72 E C 2.255 178.872 176.600 0.028 0.000 0.988 72 E CA 1.101 57.517 56.400 0.026 0.000 0.804 72 E CB 0.039 29.758 29.700 0.032 0.000 0.745 72 E HN 0.150 nan 8.360 nan 0.000 0.458 73 V N 0.681 120.627 119.914 0.054 0.000 2.488 73 V HA -0.159 3.971 4.120 0.017 0.000 0.246 73 V C 2.046 178.250 176.094 0.182 0.000 1.046 73 V CA 1.053 63.429 62.300 0.125 0.000 1.053 73 V CB -0.283 31.634 31.823 0.158 0.000 0.679 73 V HN 0.160 nan 8.190 nan 0.000 0.458 74 I N 1.410 122.036 120.570 0.093 0.000 2.179 74 I HA -0.190 3.990 4.170 0.017 0.000 0.242 74 I C 2.118 178.268 176.117 0.056 0.000 1.088 74 I CA 2.017 63.364 61.300 0.079 0.000 1.357 74 I CB -0.764 37.256 38.000 0.034 0.000 1.051 74 I HN 0.401 nan 8.210 nan 0.000 0.409 75 N N 1.174 119.886 118.700 0.021 0.000 2.467 75 N HA -0.007 4.744 4.740 0.017 0.000 0.184 75 N C 1.814 177.282 175.510 -0.070 0.000 1.106 75 N CA 0.906 53.949 53.050 -0.011 0.000 0.892 75 N CB 0.116 38.601 38.487 -0.003 0.000 0.969 75 N HN 0.426 nan 8.380 nan 0.000 0.454 76 G N 1.055 109.797 108.800 -0.096 0.000 2.434 76 G HA2 -0.183 3.788 3.960 0.017 0.000 0.214 76 G HA3 -0.183 3.788 3.960 0.017 0.000 0.214 76 G C 1.168 175.800 174.900 -0.446 0.000 1.202 76 G CA 0.317 45.234 45.100 -0.304 0.000 0.788 76 G HN 0.154 nan 8.290 nan 0.000 0.539 77 F N 1.940 121.778 119.950 -0.187 0.000 2.186 77 F HA 0.026 4.564 4.527 0.018 0.000 0.299 77 F C 2.894 178.584 175.800 -0.183 0.000 1.090 77 F CA 1.649 59.529 58.000 -0.200 0.000 1.307 77 F CB -0.172 38.739 39.000 -0.147 0.000 1.019 77 F HN 0.351 nan 8.300 nan 0.000 0.489 78 E N -0.367 119.834 120.200 0.002 0.000 2.152 78 E HA -0.215 4.146 4.350 0.017 0.000 0.192 78 E C 1.892 178.450 176.600 -0.071 0.000 0.983 78 E CA 0.797 57.181 56.400 -0.026 0.000 0.818 78 E CB -0.424 29.271 29.700 -0.009 0.000 0.758 78 E HN 0.277 nan 8.360 nan 0.000 0.467 79 Q N 1.557 121.287 119.800 -0.116 0.000 2.045 79 Q HA -0.167 4.184 4.340 0.017 0.000 0.206 79 Q C 2.032 177.889 176.000 -0.238 0.000 0.991 79 Q CA 1.818 57.533 55.803 -0.147 0.000 0.851 79 Q CB -0.311 28.319 28.738 -0.180 0.000 0.911 79 Q HN 0.442 nan 8.270 nan 0.000 0.418 80 I N -0.563 119.744 120.570 -0.439 0.000 2.394 80 I HA -0.150 4.030 4.170 0.017 0.000 0.251 80 I C 2.049 178.040 176.117 -0.211 0.000 1.136 80 I CA 1.148 62.151 61.300 -0.494 0.000 1.425 80 I CB -0.418 37.259 38.000 -0.538 0.000 1.079 80 I HN 0.363 nan 8.210 nan 0.000 0.425 81 G N 0.371 109.087 108.800 -0.140 0.000 2.408 81 G HA2 -0.151 3.820 3.960 0.017 0.000 0.215 81 G HA3 -0.151 3.820 3.960 0.017 0.000 0.215 81 G C 1.680 176.552 174.900 -0.048 0.000 1.156 81 G CA 0.287 45.344 45.100 -0.072 0.000 0.793 81 G HN 0.258 nan 8.290 nan 0.000 0.535 82 K N 0.601 120.975 120.400 -0.043 0.000 1.969 82 K HA -0.096 4.234 4.320 0.017 0.000 0.216 82 K C 2.251 178.858 176.600 0.012 0.000 1.048 82 K CA 1.662 57.942 56.287 -0.012 0.000 0.948 82 K CB -0.206 32.291 32.500 -0.005 0.000 0.726 82 K HN 0.122 nan 8.250 nan 0.000 0.442 83 D N -0.006 120.413 120.400 0.032 0.000 2.108 83 D HA -0.160 4.490 4.640 0.017 0.000 0.190 83 D C 1.920 178.275 176.300 0.091 0.000 0.995 83 D CA 2.090 56.154 54.000 0.106 0.000 0.834 83 D CB -0.288 40.646 40.800 0.223 0.000 0.967 83 D HN 0.235 nan 8.370 nan 0.000 0.446 84 V N -4.188 115.741 119.914 0.025 0.000 3.570 84 V HA 0.615 4.745 4.120 0.017 0.000 0.257 84 V C 1.221 177.286 176.094 -0.047 0.000 1.272 84 V CA 0.580 62.871 62.300 -0.016 0.000 1.079 84 V CB 0.405 32.141 31.823 -0.144 0.000 0.829 84 V HN 0.400 nan 8.190 nan 0.000 0.454 85 G N 1.038 109.801 108.800 -0.062 0.000 2.348 85 G HA2 -0.136 3.834 3.960 0.017 0.000 0.199 85 G HA3 -0.136 3.834 3.960 0.017 0.000 0.199 85 G C -0.840 174.017 174.900 -0.071 0.000 1.235 85 G CA -0.152 44.915 45.100 -0.056 0.000 1.264 85 G HN 0.484 nan 8.290 nan 0.000 0.543 86 N N 1.225 119.881 118.700 -0.074 0.000 2.479 86 N HA 0.579 5.329 4.740 0.017 0.000 0.285 86 N C 0.526 175.962 175.510 -0.123 0.000 1.075 86 N CA -0.146 52.853 53.050 -0.086 0.000 0.967 86 N CB 1.471 39.911 38.487 -0.077 0.000 1.137 86 N HN 0.713 nan 8.380 nan 0.000 0.472 87 I N -1.561 118.928 120.570 -0.135 0.000 2.677 87 I HA 0.368 4.548 4.170 0.017 0.000 0.305 87 I C -0.356 175.614 176.117 -0.245 0.000 0.988 87 I CA -0.585 60.590 61.300 -0.208 0.000 1.260 87 I CB 1.207 39.108 38.000 -0.165 0.000 1.410 87 I HN 0.457 nan 8.210 nan 0.000 0.523 88 D N 1.799 121.949 120.400 -0.417 0.000 2.367 88 D HA 0.375 5.026 4.640 0.017 0.000 0.207 88 D C 0.600 176.752 176.300 -0.247 0.000 1.034 88 D CA 0.323 54.114 54.000 -0.349 0.000 0.861 88 D CB 0.797 41.372 40.800 -0.375 0.000 0.943 88 D HN 0.896 nan 8.370 nan 0.000 0.515 89 G N -0.467 108.148 108.800 -0.309 0.000 2.466 89 G HA2 0.421 4.392 3.960 0.017 0.000 0.291 89 G HA3 0.421 4.392 3.960 0.017 0.000 0.291 89 G C -2.062 172.931 174.900 0.155 0.000 1.460 89 G CA -0.512 44.631 45.100 0.072 0.000 0.791 89 G HN 0.269 nan 8.290 nan 0.000 0.505 90 V N -0.229 119.785 119.914 0.167 0.000 2.531 90 V HA 0.745 4.876 4.120 0.017 0.000 0.301 90 V C -1.108 175.114 176.094 0.214 0.000 1.034 90 V CA -1.117 61.297 62.300 0.190 0.000 0.865 90 V CB 1.153 33.061 31.823 0.142 0.000 0.995 90 V HN 1.142 nan 8.190 nan 0.000 0.424 91 Y N 7.013 127.394 120.300 0.135 0.000 2.465 91 Y HA 0.404 4.965 4.550 0.017 0.000 0.331 91 Y C 0.121 176.131 175.900 0.183 0.000 1.102 91 Y CA 0.151 58.319 58.100 0.112 0.000 1.358 91 Y CB 0.243 38.744 38.460 0.069 0.000 1.213 91 Y HN 0.908 nan 8.280 nan 0.000 0.525 92 H N 4.206 122.983 119.070 -0.487 0.000 2.495 92 H HA 0.328 4.893 4.556 0.016 0.000 0.348 92 H C -0.883 174.188 175.328 -0.429 0.000 1.113 92 H CA -0.677 55.167 56.048 -0.339 0.000 1.195 92 H CB 1.718 31.377 29.762 -0.173 0.000 1.521 92 H HN 0.633 nan 8.280 nan 0.000 0.509 93 S N 6.471 121.786 115.700 -0.642 0.000 3.965 93 S HA 0.156 4.636 4.470 0.017 0.000 0.195 93 S C 0.587 174.921 174.600 -0.443 0.000 1.449 93 S CA -0.445 57.517 58.200 -0.395 0.000 0.965 93 S CB -1.157 62.010 63.200 -0.055 0.000 1.459 93 S HN 0.503 nan 8.310 nan 0.000 0.476 119 D N 1.736 122.181 120.400 0.074 0.000 2.855 119 D HA -0.221 4.429 4.640 0.017 0.000 0.218 119 D C 1.277 177.658 176.300 0.135 0.000 1.201 119 D CA 1.161 55.229 54.000 0.113 0.000 0.600 119 D CB -1.284 39.594 40.800 0.130 0.000 1.027 119 D HN 0.690 nan 8.370 nan 0.000 0.405 120 I N -4.822 115.815 120.570 0.112 0.000 2.953 120 I HA -0.137 4.044 4.170 0.017 0.000 0.271 120 I C 1.418 177.615 176.117 0.133 0.000 1.286 120 I CA 1.025 62.392 61.300 0.112 0.000 1.449 120 I CB 0.005 38.061 38.000 0.094 0.000 1.086 120 I HN 0.055 nan 8.210 nan 0.000 0.483 121 S N -1.582 114.207 115.700 0.149 0.000 1.540 121 S HA -0.057 4.423 4.470 0.017 0.000 0.173 121 S C 1.344 176.045 174.600 0.169 0.000 0.670 121 S CA 0.429 58.713 58.200 0.141 0.000 1.643 121 S CB -0.694 62.563 63.200 0.095 0.000 0.977 121 S HN 0.482 nan 8.310 nan 0.000 0.367 122 S N 0.509 116.304 115.700 0.158 0.000 2.335 122 S HA -0.080 4.401 4.470 0.017 0.000 0.216 122 S C 1.599 176.321 174.600 0.204 0.000 1.032 122 S CA 1.730 60.027 58.200 0.162 0.000 1.000 122 S CB -0.587 62.695 63.200 0.137 0.000 0.928 122 S HN 0.567 nan 8.310 nan 0.000 0.434 123 Y N 2.305 122.649 120.300 0.074 0.000 2.102 123 Y HA -0.164 4.395 4.550 0.016 0.000 0.280 123 Y C 2.836 178.772 175.900 0.059 0.000 1.178 123 Y CA 1.812 59.952 58.100 0.068 0.000 1.146 123 Y CB -1.353 37.142 38.460 0.059 0.000 0.968 123 Y HN 0.370 nan 8.280 nan 0.000 0.504 124 S N -0.158 115.536 115.700 -0.009 0.000 2.378 124 S HA -0.263 4.217 4.470 0.017 0.000 0.229 124 S C 2.136 176.626 174.600 -0.182 0.000 1.052 124 S CA 1.875 60.022 58.200 -0.089 0.000 1.084 124 S CB -0.999 62.281 63.200 0.133 0.000 0.950 124 S HN 0.522 nan 8.310 nan 0.000 0.440 125 L N 1.699 122.865 121.223 -0.095 0.000 1.970 125 L HA -0.069 4.282 4.340 0.017 0.000 0.212 125 L C 2.350 179.049 176.870 -0.286 0.000 1.071 125 L CA 2.903 57.537 54.840 -0.343 0.000 0.751 125 L CB -1.805 40.223 42.059 -0.051 0.000 0.889 125 L HN 0.322 nan 8.230 nan 0.000 0.432 126 T N 0.806 115.293 114.554 -0.112 0.000 2.685 126 T HA -0.214 4.146 4.350 0.017 0.000 0.268 126 T C 1.992 176.637 174.700 -0.091 0.000 1.034 126 T CA 2.028 64.104 62.100 -0.040 0.000 1.149 126 T CB -0.356 68.632 68.868 0.201 0.000 0.860 126 T HN 0.291 nan 8.240 nan 0.000 0.449 127 I N 0.641 121.079 120.570 -0.220 0.000 2.193 127 I HA -0.071 4.109 4.170 0.017 0.000 0.240 127 I C 2.549 178.524 176.117 -0.236 0.000 1.084 127 I CA 1.124 62.274 61.300 -0.250 0.000 1.365 127 I CB -1.172 36.568 38.000 -0.433 0.000 1.064 127 I HN 0.152 nan 8.210 nan 0.000 0.410 128 V N 1.325 121.041 119.914 -0.329 0.000 2.453 128 V HA -0.155 3.976 4.120 0.017 0.000 0.247 128 V C 2.830 178.604 176.094 -0.533 0.000 1.048 128 V CA 1.304 63.321 62.300 -0.471 0.000 1.049 128 V CB -1.123 30.440 31.823 -0.435 0.000 0.672 128 V HN 0.402 nan 8.190 nan 0.000 0.457 129 A N -0.051 122.500 122.820 -0.448 0.000 1.881 129 A HA -0.355 3.975 4.320 0.017 0.000 0.219 129 A C 2.030 179.357 177.584 -0.428 0.000 1.215 129 A CA 2.771 54.524 52.037 -0.472 0.000 0.648 129 A CB -1.024 17.622 19.000 -0.590 0.000 0.832 129 A HN 0.704 nan 8.150 nan 0.000 0.455 130 H N -1.106 117.803 119.070 -0.269 0.000 2.326 130 H HA -0.061 4.505 4.556 0.017 0.000 0.301 130 H C 2.264 177.444 175.328 -0.247 0.000 1.081 130 H CA 1.037 56.954 56.048 -0.218 0.000 1.334 130 H CB 0.069 29.739 29.762 -0.152 0.000 1.385 130 H HN 0.421 nan 8.280 nan 0.000 0.504 131 E N 0.605 120.686 120.200 -0.199 0.000 2.114 131 E HA -0.209 4.151 4.350 0.017 0.000 0.199 131 E C 2.336 178.665 176.600 -0.451 0.000 1.008 131 E CA 1.122 57.336 56.400 -0.309 0.000 0.810 131 E CB -0.318 29.153 29.700 -0.382 0.000 0.739 131 E HN 0.538 nan 8.360 nan 0.000 0.456 132 A N 1.733 124.168 122.820 -0.642 0.000 2.016 132 A HA -0.138 4.192 4.320 0.017 0.000 0.217 132 A C 2.053 179.463 177.584 -0.290 0.000 1.162 132 A CA 1.419 53.078 52.037 -0.631 0.000 0.662 132 A CB -0.329 18.257 19.000 -0.691 0.000 0.812 132 A HN 0.279 nan 8.150 nan 0.000 0.450 133 K N 0.179 120.440 120.400 -0.233 0.000 2.217 133 K HA -0.059 4.271 4.320 0.017 0.000 0.202 133 K C 1.379 177.916 176.600 -0.106 0.000 1.051 133 K CA 1.427 57.625 56.287 -0.148 0.000 0.952 133 K CB -0.243 32.187 32.500 -0.117 0.000 0.736 133 K HN 0.277 nan 8.250 nan 0.000 0.453 134 K N 0.562 120.901 120.400 -0.101 0.000 2.360 134 K HA -0.062 4.268 4.320 0.017 0.000 0.201 134 K C 1.231 177.794 176.600 -0.062 0.000 1.046 134 K CA 0.855 57.101 56.287 -0.068 0.000 0.940 134 K CB -0.045 32.422 32.500 -0.055 0.000 0.748 134 K HN 0.112 nan 8.250 nan 0.000 0.465 135 L N 0.117 121.296 121.223 -0.074 0.000 2.607 135 L HA 0.138 4.489 4.340 0.017 0.000 0.228 135 L C 0.396 177.221 176.870 -0.076 0.000 1.123 135 L CA 0.333 55.136 54.840 -0.061 0.000 0.890 135 L CB 0.127 42.163 42.059 -0.038 0.000 1.103 135 L HN 0.089 nan 8.230 nan 0.000 0.468 136 M N 0.269 119.819 119.600 -0.083 0.000 2.480 136 M HA 0.379 4.869 4.480 0.017 0.000 0.320 136 M C -1.980 174.278 176.300 -0.069 0.000 1.141 136 M CA -1.203 54.047 55.300 -0.084 0.000 1.102 136 M CB 0.833 33.377 32.600 -0.094 0.000 1.249 136 M HN -0.172 nan 8.290 nan 0.000 0.446 137 P HA -0.015 nan 4.420 nan 0.000 0.230 137 P C 0.514 177.787 177.300 -0.045 0.000 1.168 137 P CA 1.137 64.207 63.100 -0.049 0.000 0.793 137 P CB 0.405 32.079 31.700 -0.043 0.000 0.851 138 E N -0.271 119.900 120.200 -0.048 0.000 2.476 138 E HA 0.336 4.697 4.350 0.017 0.000 0.199 138 E C 1.287 177.861 176.600 -0.044 0.000 1.021 138 E CA 0.347 56.722 56.400 -0.042 0.000 0.907 138 E CB 0.477 30.154 29.700 -0.038 0.000 0.974 138 E HN 0.251 nan 8.360 nan 0.000 0.489 139 G N -0.475 108.292 108.800 -0.054 0.000 2.371 139 G HA2 0.290 4.260 3.960 0.017 0.000 0.663 139 G HA3 0.290 4.260 3.960 0.017 0.000 0.663 139 G C -0.144 174.720 174.900 -0.061 0.000 1.311 139 G CA -0.457 44.609 45.100 -0.056 0.000 0.985 139 G HN 0.456 nan 8.290 nan 0.000 0.566 140 G N -1.763 107.002 108.800 -0.058 0.000 2.664 140 G HA2 0.820 4.791 3.960 0.017 0.000 0.303 140 G HA3 0.820 4.791 3.960 0.017 0.000 0.303 140 G C -1.030 173.851 174.900 -0.032 0.000 1.243 140 G CA 0.893 45.964 45.100 -0.049 0.000 0.826 140 G HN 1.818 nan 8.290 nan 0.000 0.498 141 S N -0.488 115.211 115.700 -0.003 0.000 2.736 141 S HA 0.615 5.095 4.470 0.017 0.000 0.285 141 S C -1.096 173.516 174.600 0.020 0.000 1.163 141 S CA -0.488 57.716 58.200 0.008 0.000 1.025 141 S CB 0.545 63.773 63.200 0.046 0.000 1.030 141 S HN 0.467 nan 8.310 nan 0.000 0.486 142 I N 4.506 125.061 120.570 -0.026 0.000 2.362 142 I HA 0.430 4.611 4.170 0.017 0.000 0.289 142 I C -0.317 175.788 176.117 -0.021 0.000 0.994 142 I CA -0.747 60.537 61.300 -0.027 0.000 1.158 142 I CB 1.821 39.764 38.000 -0.096 0.000 1.315 142 I HN 0.269 nan 8.210 nan 0.000 0.451 143 V N 5.814 125.738 119.914 0.016 0.000 2.617 143 V HA 0.719 4.850 4.120 0.017 0.000 0.298 143 V C 0.181 176.202 176.094 -0.121 0.000 1.048 143 V CA -0.313 61.990 62.300 0.005 0.000 0.964 143 V CB 1.689 33.599 31.823 0.144 0.000 1.004 143 V HN 0.822 nan 8.190 nan 0.000 0.466 144 A N 3.208 125.958 122.820 -0.117 0.000 2.375 144 A HA 0.738 5.068 4.320 0.017 0.000 0.295 144 A C -0.362 177.141 177.584 -0.135 0.000 1.066 144 A CA -0.464 51.492 52.037 -0.135 0.000 0.722 144 A CB 1.543 20.544 19.000 0.000 0.000 1.206 144 A HN 0.688 nan 8.150 nan 0.000 0.435 145 T N 2.523 116.943 114.554 -0.223 0.000 2.824 145 T HA 0.674 5.035 4.350 0.017 0.000 0.280 145 T C 0.345 175.027 174.700 -0.029 0.000 0.995 145 T CA -0.187 61.873 62.100 -0.066 0.000 1.009 145 T CB 1.312 70.188 68.868 0.013 0.000 0.955 145 T HN 0.814 nan 8.240 nan 0.000 0.452 146 T N 0.779 115.344 114.554 0.018 0.000 2.945 146 T HA 0.621 4.982 4.350 0.017 0.000 0.286 146 T C -1.169 173.615 174.700 0.140 0.000 1.025 146 T CA -0.830 61.302 62.100 0.054 0.000 1.039 146 T CB 1.226 70.114 68.868 0.033 0.000 1.068 146 T HN 0.488 nan 8.240 nan 0.000 0.497 147 Y N 1.472 121.760 120.300 -0.021 0.000 2.429 147 Y HA 0.689 5.250 4.550 0.019 0.000 0.342 147 Y C -1.070 174.800 175.900 -0.051 0.000 1.004 147 Y CA -1.895 56.189 58.100 -0.027 0.000 1.075 147 Y CB 0.935 39.371 38.460 -0.039 0.000 1.214 147 Y HN 0.849 nan 8.280 nan 0.000 0.455 158 N N 0.267 119.042 118.700 0.125 0.000 2.868 158 N HA 0.777 5.527 4.740 0.017 0.000 0.185 158 N C -0.820 174.732 175.510 0.070 0.000 1.654 158 N CA 0.670 53.766 53.050 0.077 0.000 1.278 158 N CB 0.882 39.391 38.487 0.036 0.000 0.898 158 N HN 0.402 nan 8.380 nan 0.000 0.692 159 V N -1.258 118.688 119.914 0.053 0.000 2.605 159 V HA 0.068 4.198 4.120 0.017 0.000 0.311 159 V C -0.275 175.844 176.094 0.042 0.000 1.953 159 V CA -0.852 61.479 62.300 0.053 0.000 0.856 159 V CB -0.548 31.316 31.823 0.068 0.000 1.210 159 V HN 0.718 nan 8.190 nan 0.000 0.304 160 M N 0.414 120.040 119.600 0.044 0.000 7.319 160 M HA -0.089 4.402 4.480 0.017 0.000 0.319 160 M C 0.299 176.631 176.300 0.053 0.000 0.480 160 M CA 1.888 57.219 55.300 0.050 0.000 1.311 160 M CB -1.114 31.521 32.600 0.060 0.000 0.421 160 M HN 2.414 nan 8.290 nan 0.000 0.293 161 G N 2.830 111.665 108.800 0.059 0.000 2.404 161 G HA2 0.554 4.524 3.960 0.017 0.000 0.316 161 G HA3 0.554 4.524 3.960 0.017 0.000 0.316 161 G C 0.149 175.079 174.900 0.051 0.000 1.074 161 G CA -0.130 45.006 45.100 0.060 0.000 0.989 161 G HN 0.933 nan 8.290 nan 0.000 0.430 162 V N 2.078 122.017 119.914 0.042 0.000 3.432 162 V HA 0.051 4.182 4.120 0.017 0.000 0.253 162 V C 1.977 178.100 176.094 0.049 0.000 1.568 162 V CA 2.117 64.441 62.300 0.041 0.000 1.508 162 V CB -0.209 31.636 31.823 0.037 0.000 1.094 162 V HN 2.220 nan 8.190 nan 0.000 0.521 163 A N -0.339 122.509 122.820 0.047 0.000 3.882 163 A HA -0.253 4.078 4.320 0.017 0.000 0.242 163 A C 1.549 179.163 177.584 0.051 0.000 0.824 163 A CA 1.816 53.884 52.037 0.052 0.000 1.520 163 A CB -1.751 17.285 19.000 0.060 0.000 0.993 163 A HN 0.832 nan 8.150 nan 0.000 0.728 164 K N -0.788 119.643 120.400 0.052 0.000 2.102 164 K HA 0.457 4.788 4.320 0.017 0.000 0.208 164 K C 2.353 178.979 176.600 0.043 0.000 1.027 164 K CA 0.932 57.245 56.287 0.044 0.000 0.958 164 K CB -0.460 32.074 32.500 0.057 0.000 0.819 164 K HN 1.036 nan 8.250 nan 0.000 0.453 165 A N 2.016 124.864 122.820 0.047 0.000 1.913 165 A HA -0.382 3.949 4.320 0.017 0.000 0.236 165 A C 2.321 179.927 177.584 0.037 0.000 1.760 165 A CA 3.184 55.245 52.037 0.040 0.000 0.740 165 A CB -1.545 17.477 19.000 0.037 0.000 0.847 165 A HN 0.452 nan 8.150 nan 0.000 0.508 166 S N -0.903 114.819 115.700 0.037 0.000 2.348 166 S HA -0.150 4.331 4.470 0.017 0.000 0.221 166 S C 1.989 176.615 174.600 0.043 0.000 1.033 166 S CA 1.732 59.954 58.200 0.037 0.000 1.010 166 S CB -0.617 62.607 63.200 0.039 0.000 0.891 166 S HN 1.038 nan 8.310 nan 0.000 0.442 167 L N 2.004 123.252 121.223 0.042 0.000 1.971 167 L HA -0.101 4.249 4.340 0.017 0.000 0.215 167 L C 2.394 179.285 176.870 0.035 0.000 1.072 167 L CA 2.546 57.410 54.840 0.039 0.000 0.758 167 L CB -1.136 40.938 42.059 0.024 0.000 0.889 167 L HN 0.372 nan 8.230 nan 0.000 0.433 168 E N -0.328 119.888 120.200 0.026 0.000 2.253 168 E HA -0.317 4.043 4.350 0.017 0.000 0.202 168 E C 1.877 178.499 176.600 0.037 0.000 1.014 168 E CA 1.387 57.801 56.400 0.023 0.000 0.823 168 E CB -0.272 29.444 29.700 0.027 0.000 0.736 168 E HN 0.771 nan 8.360 nan 0.000 0.478 169 A N 0.739 123.589 122.820 0.050 0.000 1.963 169 A HA -0.035 4.296 4.320 0.017 0.000 0.207 169 A C 1.848 179.487 177.584 0.092 0.000 1.243 169 A CA 0.677 52.751 52.037 0.061 0.000 0.728 169 A CB -0.119 18.911 19.000 0.049 0.000 0.895 169 A HN 0.123 nan 8.150 nan 0.000 0.467 170 N N 0.411 119.166 118.700 0.091 0.000 2.270 170 N HA -0.100 4.651 4.740 0.017 0.000 0.181 170 N C 1.410 176.996 175.510 0.127 0.000 1.016 170 N CA 1.691 54.825 53.050 0.141 0.000 0.870 170 N CB -0.185 38.378 38.487 0.126 0.000 0.979 170 N HN 0.134 nan 8.380 nan 0.000 0.431 171 V N 0.693 120.645 119.914 0.063 0.000 2.427 171 V HA -0.164 3.967 4.120 0.017 0.000 0.248 171 V C 2.238 178.344 176.094 0.019 0.000 1.051 171 V CA 1.466 63.777 62.300 0.018 0.000 1.048 171 V CB -0.488 31.337 31.823 0.002 0.000 0.666 171 V HN 0.308 nan 8.190 nan 0.000 0.456 172 K N -0.525 119.905 120.400 0.050 0.000 2.026 172 K HA -0.224 4.107 4.320 0.017 0.000 0.208 172 K C 2.245 178.890 176.600 0.074 0.000 1.048 172 K CA 2.079 58.396 56.287 0.050 0.000 0.929 172 K CB -0.454 32.081 32.500 0.058 0.000 0.713 172 K HN 0.590 nan 8.250 nan 0.000 0.439 173 Y N 1.909 122.208 120.300 -0.001 0.000 2.165 173 Y HA -0.222 4.337 4.550 0.014 0.000 0.286 173 Y C 1.636 177.533 175.900 -0.005 0.000 1.155 173 Y CA 1.441 59.544 58.100 0.005 0.000 1.164 173 Y CB -0.417 38.054 38.460 0.018 0.000 0.978 173 Y HN -0.060 nan 8.280 nan 0.000 0.513 174 L N 0.257 121.313 121.223 -0.278 0.000 2.056 174 L HA -0.143 4.207 4.340 0.017 0.000 0.207 174 L C 2.908 179.621 176.870 -0.262 0.000 1.078 174 L CA 1.013 55.603 54.840 -0.417 0.000 0.749 174 L CB -1.328 40.535 42.059 -0.326 0.000 0.901 174 L HN 0.330 nan 8.230 nan 0.000 0.433 175 A N 0.664 123.395 122.820 -0.149 0.000 1.929 175 A HA -0.274 4.056 4.320 0.017 0.000 0.221 175 A C 2.225 179.752 177.584 -0.096 0.000 1.211 175 A CA 2.331 54.309 52.037 -0.098 0.000 0.657 175 A CB -0.862 18.110 19.000 -0.047 0.000 0.827 175 A HN 0.364 nan 8.150 nan 0.000 0.462 176 L N -1.226 119.940 121.223 -0.095 0.000 2.034 176 L HA -0.064 4.286 4.340 0.017 0.000 0.203 176 L C 2.252 179.068 176.870 -0.090 0.000 1.074 176 L CA 1.567 56.373 54.840 -0.057 0.000 0.748 176 L CB -0.665 41.391 42.059 -0.005 0.000 0.905 176 L HN 0.242 nan 8.230 nan 0.000 0.439 177 D N 0.280 120.577 120.400 -0.172 0.000 2.205 177 D HA -0.206 4.445 4.640 0.017 0.000 0.190 177 D C 1.918 178.153 176.300 -0.108 0.000 1.002 177 D CA 1.616 55.526 54.000 -0.150 0.000 0.848 177 D CB -0.273 40.385 40.800 -0.237 0.000 0.975 177 D HN 0.173 nan 8.370 nan 0.000 0.449 178 L N -0.125 121.009 121.223 -0.148 0.000 2.612 178 L HA 0.256 4.607 4.340 0.017 0.000 0.230 178 L C 2.168 178.983 176.870 -0.092 0.000 1.140 178 L CA 0.231 55.000 54.840 -0.119 0.000 0.896 178 L CB -0.645 41.316 42.059 -0.163 0.000 1.065 178 L HN 0.045 nan 8.230 nan 0.000 0.447 179 G N 1.750 110.501 108.800 -0.082 0.000 2.414 179 G HA2 -0.156 3.814 3.960 0.017 0.000 0.215 179 G HA3 -0.156 3.814 3.960 0.017 0.000 0.215 179 G C -0.409 174.464 174.900 -0.046 0.000 1.188 179 G CA 0.544 45.608 45.100 -0.059 0.000 0.783 179 G HN 0.277 nan 8.290 nan 0.000 0.537 180 P HA -0.117 nan 4.420 nan 0.000 0.219 180 P C 0.921 178.201 177.300 -0.034 0.000 1.153 180 P CA 1.540 64.622 63.100 -0.030 0.000 0.865 180 P CB 0.051 31.735 31.700 -0.026 0.000 0.788 181 D N -2.635 117.740 120.400 -0.042 0.000 2.325 181 D HA 0.026 4.677 4.640 0.017 0.000 0.225 181 D C 0.326 176.597 176.300 -0.048 0.000 1.096 181 D CA 0.160 54.134 54.000 -0.044 0.000 0.844 181 D CB -0.801 39.970 40.800 -0.049 0.000 0.925 181 D HN 0.058 nan 8.370 nan 0.000 0.513 182 N N 0.390 119.061 118.700 -0.047 0.000 2.747 182 N HA -0.195 4.555 4.740 0.017 0.000 0.249 182 N C -1.011 174.466 175.510 -0.055 0.000 1.107 182 N CA 0.260 53.283 53.050 -0.046 0.000 0.707 182 N CB -1.528 36.936 38.487 -0.039 0.000 1.054 182 N HN 0.275 nan 8.380 nan 0.000 0.555 183 I N 1.230 121.759 120.570 -0.068 0.000 2.339 183 I HA 0.258 4.439 4.170 0.017 0.000 0.290 183 I C 0.658 176.727 176.117 -0.079 0.000 0.994 183 I CA -0.666 60.588 61.300 -0.078 0.000 1.191 183 I CB 0.952 38.893 38.000 -0.099 0.000 1.343 183 I HN 0.022 nan 8.210 nan 0.000 0.458 184 R N 5.080 125.540 120.500 -0.067 0.000 2.441 184 R HA 0.581 4.932 4.340 0.017 0.000 0.284 184 R C -1.050 175.205 176.300 -0.075 0.000 1.070 184 R CA -0.627 55.433 56.100 -0.067 0.000 1.047 184 R CB 1.250 31.514 30.300 -0.061 0.000 1.016 184 R HN 0.296 nan 8.270 nan 0.000 0.477 185 V N 3.134 123.003 119.914 -0.076 0.000 2.443 185 V HA 0.301 4.432 4.120 0.017 0.000 0.293 185 V C -0.823 175.239 176.094 -0.054 0.000 1.021 185 V CA -0.806 61.446 62.300 -0.081 0.000 0.848 185 V CB 1.551 33.305 31.823 -0.115 0.000 0.998 185 V HN 0.867 nan 8.190 nan 0.000 0.424 186 N N 2.272 120.948 118.700 -0.039 0.000 2.509 186 N HA 0.906 5.657 4.740 0.017 0.000 0.280 186 N C -0.801 174.702 175.510 -0.012 0.000 1.306 186 N CA -0.633 52.407 53.050 -0.017 0.000 0.782 186 N CB 2.139 40.627 38.487 0.002 0.000 1.493 186 N HN 0.801 nan 8.380 nan 0.000 0.498 187 A N 0.361 123.176 122.820 -0.008 0.000 2.380 187 A HA 0.770 5.100 4.320 0.017 0.000 0.315 187 A C -1.044 176.533 177.584 -0.011 0.000 1.101 187 A CA -0.571 51.455 52.037 -0.017 0.000 0.771 187 A CB 0.664 19.645 19.000 -0.033 0.000 1.287 187 A HN 0.617 nan 8.150 nan 0.000 0.436 188 I N 1.437 122.007 120.570 0.001 0.000 2.433 188 I HA 0.305 4.485 4.170 0.017 0.000 0.292 188 I C -0.275 175.820 176.117 -0.036 0.000 1.001 188 I CA -0.378 60.926 61.300 0.007 0.000 1.119 188 I CB 2.234 40.289 38.000 0.091 0.000 1.289 188 I HN 0.570 nan 8.210 nan 0.000 0.438 189 S N 5.212 120.832 115.700 -0.132 0.000 2.422 189 S HA 0.562 5.042 4.470 0.017 0.000 0.308 189 S C 0.075 174.691 174.600 0.026 0.000 1.097 189 S CA -0.685 57.454 58.200 -0.103 0.000 1.099 189 S CB 1.466 64.499 63.200 -0.280 0.000 0.976 189 S HN 0.688 nan 8.310 nan 0.000 0.471 190 A N 3.385 126.270 122.820 0.108 0.000 2.310 190 A HA 0.645 4.975 4.320 0.017 0.000 0.300 190 A C 0.911 178.608 177.584 0.189 0.000 1.269 190 A CA -0.514 51.639 52.037 0.193 0.000 0.909 190 A CB -0.362 18.801 19.000 0.271 0.000 1.144 190 A HN 0.875 nan 8.150 nan 0.000 0.540 191 G N 2.762 111.652 108.800 0.149 0.000 2.667 191 G HA2 0.433 4.403 3.960 0.017 0.000 0.250 191 G HA3 0.433 4.403 3.960 0.017 0.000 0.250 191 G C -2.563 172.386 174.900 0.082 0.000 1.212 191 G CA -1.227 43.911 45.100 0.063 0.000 0.874 191 G HN 0.513 nan 8.290 nan 0.000 0.561 192 P HA -0.026 nan 4.420 nan 0.000 0.259 192 P C -0.490 176.876 177.300 0.110 0.000 1.155 192 P CA 0.973 64.055 63.100 -0.029 0.000 0.759 192 P CB 0.211 31.829 31.700 -0.137 0.000 0.753 193 I N 3.168 123.866 120.570 0.213 0.000 2.478 193 I HA 0.314 4.494 4.170 0.017 0.000 0.287 193 I C 1.432 177.597 176.117 0.080 0.000 1.042 193 I CA -0.538 60.837 61.300 0.124 0.000 1.067 193 I CB 2.048 40.106 38.000 0.097 0.000 1.233 193 I HN 0.173 nan 8.210 nan 0.000 0.431 194 R N 2.467 122.992 120.500 0.042 0.000 2.081 194 R HA -0.153 4.197 4.340 0.017 0.000 0.235 194 R C 1.839 178.157 176.300 0.031 0.000 1.131 194 R CA 2.197 58.316 56.100 0.031 0.000 0.960 194 R CB 0.022 30.332 30.300 0.017 0.000 0.856 194 R HN 0.761 nan 8.270 nan 0.000 0.436 195 T N -0.985 113.582 114.554 0.022 0.000 3.219 195 T HA 0.174 4.535 4.350 0.017 0.000 0.249 195 T C 0.069 174.773 174.700 0.006 0.000 1.099 195 T CA -0.109 61.999 62.100 0.013 0.000 0.988 195 T CB -0.038 68.837 68.868 0.012 0.000 0.999 195 T HN 0.112 nan 8.240 nan 0.000 0.550 206 T N 1.284 115.845 114.554 0.013 0.000 3.118 206 T HA 0.034 4.395 4.350 0.017 0.000 0.269 206 T C 0.773 175.471 174.700 -0.003 0.000 1.166 206 T CA 0.710 62.812 62.100 0.005 0.000 1.073 206 T CB -0.844 68.029 68.868 0.008 0.000 0.884 206 T HN 0.363 nan 8.240 nan 0.000 0.550 207 I N 0.768 121.337 120.570 -0.001 0.000 2.213 207 I HA 0.365 4.546 4.170 0.017 0.000 0.295 207 I C 0.187 176.286 176.117 -0.030 0.000 1.172 207 I CA -0.268 61.028 61.300 -0.007 0.000 1.443 207 I CB 0.013 38.017 38.000 0.005 0.000 1.491 207 I HN 0.088 nan 8.210 nan 0.000 0.652 208 L N 0.555 121.747 121.223 -0.052 0.000 4.462 208 L HA 0.434 4.784 4.340 0.017 0.000 0.441 208 L C 1.240 178.061 176.870 -0.082 0.000 1.051 208 L CA -0.005 54.773 54.840 -0.103 0.000 1.640 208 L CB -0.700 41.304 42.059 -0.091 0.000 1.727 208 L HN 0.116 nan 8.230 nan 0.000 0.627 209 K N 1.643 122.016 120.400 -0.045 0.000 2.286 209 K HA -0.206 4.124 4.320 0.017 0.000 0.203 209 K C 1.946 178.525 176.600 -0.035 0.000 1.045 209 K CA 1.929 58.197 56.287 -0.031 0.000 0.935 209 K CB -0.024 32.468 32.500 -0.014 0.000 0.737 209 K HN 0.757 nan 8.250 nan 0.000 0.460 210 E N 0.221 120.394 120.200 -0.045 0.000 2.028 210 E HA -0.205 4.156 4.350 0.017 0.000 0.191 210 E C 1.809 178.383 176.600 -0.042 0.000 0.988 210 E CA 1.509 57.896 56.400 -0.022 0.000 0.799 210 E CB -0.194 29.507 29.700 0.002 0.000 0.755 210 E HN 0.328 nan 8.360 nan 0.000 0.447 211 I N 1.167 121.617 120.570 -0.199 0.000 2.142 211 I HA -0.240 3.940 4.170 0.017 0.000 0.240 211 I C 2.541 178.590 176.117 -0.115 0.000 1.078 211 I CA 1.494 62.606 61.300 -0.312 0.000 1.343 211 I CB -0.433 37.221 38.000 -0.576 0.000 1.046 211 I HN 0.193 nan 8.210 nan 0.000 0.405 212 E N 0.526 120.668 120.200 -0.097 0.000 2.233 212 E HA -0.307 4.053 4.350 0.017 0.000 0.210 212 E C 1.559 178.153 176.600 -0.010 0.000 1.046 212 E CA 1.907 58.283 56.400 -0.040 0.000 0.844 212 E CB -0.051 29.632 29.700 -0.028 0.000 0.741 212 E HN 0.563 nan 8.360 nan 0.000 0.465 213 E N -1.500 118.700 120.200 0.001 0.000 2.526 213 E HA 0.126 4.487 4.350 0.017 0.000 0.208 213 E C 1.161 177.789 176.600 0.047 0.000 0.997 213 E CA -0.128 56.285 56.400 0.021 0.000 0.961 213 E CB 0.643 30.352 29.700 0.015 0.000 1.030 213 E HN 0.058 nan 8.360 nan 0.000 0.483 214 R N -0.071 120.482 120.500 0.088 0.000 2.517 214 R HA 0.315 4.665 4.340 0.017 0.000 0.265 214 R C 0.283 176.693 176.300 0.183 0.000 0.921 214 R CA -0.036 56.145 56.100 0.135 0.000 1.054 214 R CB 1.102 31.534 30.300 0.220 0.000 1.340 214 R HN -0.091 nan 8.270 nan 0.000 0.551 215 A N 2.759 125.698 122.820 0.199 0.000 2.401 215 A HA 0.295 4.625 4.320 0.017 0.000 0.259 215 A C -1.673 175.968 177.584 0.094 0.000 1.103 215 A CA -1.247 50.929 52.037 0.232 0.000 0.789 215 A CB 0.314 19.411 19.000 0.162 0.000 1.035 215 A HN -0.120 nan 8.150 nan 0.000 0.491 216 P HA -0.181 nan 4.420 nan 0.000 0.218 216 P C 0.850 178.162 177.300 0.020 0.000 1.150 216 P CA 1.339 64.448 63.100 0.015 0.000 0.841 216 P CB 0.080 31.770 31.700 -0.017 0.000 0.784 217 L N -2.034 119.206 121.223 0.029 0.000 2.607 217 L HA 0.176 4.526 4.340 0.017 0.000 0.228 217 L C 0.434 177.315 176.870 0.019 0.000 1.123 217 L CA -0.008 54.844 54.840 0.021 0.000 0.890 217 L CB -0.287 41.785 42.059 0.022 0.000 1.103 217 L HN -0.092 nan 8.230 nan 0.000 0.468 218 K N 1.701 122.116 120.400 0.025 0.000 3.161 218 K HA -0.159 4.172 4.320 0.017 0.000 0.270 218 K C -0.469 176.136 176.600 0.008 0.000 1.115 218 K CA 0.617 56.914 56.287 0.017 0.000 0.789 218 K CB -1.299 31.209 32.500 0.013 0.000 1.256 218 K HN 0.624 nan 8.250 nan 0.000 0.492 219 R N -1.170 119.333 120.500 0.006 0.000 2.728 219 R HA 0.369 4.719 4.340 0.017 0.000 0.274 219 R C -0.708 175.588 176.300 -0.006 0.000 1.032 219 R CA -1.136 54.964 56.100 -0.001 0.000 0.866 219 R CB 0.737 31.040 30.300 0.005 0.000 1.263 219 R HN -0.010 nan 8.270 nan 0.000 0.475 220 N N 0.328 119.023 118.700 -0.009 0.000 2.491 220 N HA 0.433 5.184 4.740 0.017 0.000 0.279 220 N C -0.060 175.459 175.510 0.015 0.000 1.236 220 N CA -0.776 52.272 53.050 -0.004 0.000 0.982 220 N CB 1.411 39.892 38.487 -0.010 0.000 1.194 220 N HN 0.397 nan 8.380 nan 0.000 0.582 221 V N -1.975 117.957 119.914 0.030 0.000 2.716 221 V HA 0.411 4.542 4.120 0.017 0.000 0.304 221 V C -0.155 175.961 176.094 0.036 0.000 1.053 221 V CA -0.714 61.610 62.300 0.040 0.000 0.984 221 V CB 1.174 33.034 31.823 0.062 0.000 1.021 221 V HN 0.818 nan 8.190 nan 0.000 0.467 222 D N 2.256 122.670 120.400 0.023 0.000 2.602 222 D HA 0.346 4.996 4.640 0.017 0.000 0.228 222 D C 0.820 177.122 176.300 0.004 0.000 1.202 222 D CA -0.372 53.637 54.000 0.016 0.000 1.084 222 D CB 0.566 41.370 40.800 0.006 0.000 1.204 222 D HN 0.347 nan 8.370 nan 0.000 0.629 223 Q N -0.556 119.235 119.800 -0.015 0.000 2.089 223 Q HA 0.139 4.489 4.340 0.017 0.000 0.195 223 Q C 2.118 178.081 176.000 -0.061 0.000 0.963 223 Q CA 0.777 56.558 55.803 -0.036 0.000 0.834 223 Q CB -0.488 28.232 28.738 -0.031 0.000 0.906 223 Q HN 0.328 nan 8.270 nan 0.000 0.452 224 V N 1.254 121.129 119.914 -0.064 0.000 2.282 224 V HA -0.294 3.836 4.120 0.017 0.000 0.249 224 V C 1.825 177.885 176.094 -0.056 0.000 1.057 224 V CA 2.074 64.326 62.300 -0.080 0.000 1.032 224 V CB -0.364 31.419 31.823 -0.067 0.000 0.645 224 V HN 0.415 nan 8.190 nan 0.000 0.447 225 E N -1.017 119.166 120.200 -0.028 0.000 2.482 225 E HA -0.063 4.297 4.350 0.017 0.000 0.196 225 E C 1.915 178.515 176.600 0.001 0.000 1.047 225 E CA 0.373 56.766 56.400 -0.012 0.000 0.869 225 E CB 0.366 30.068 29.700 0.003 0.000 0.836 225 E HN 0.463 nan 8.360 nan 0.000 0.520 226 V N -0.539 119.370 119.914 -0.007 0.000 2.391 226 V HA -0.014 4.116 4.120 0.017 0.000 0.237 226 V C 2.127 178.204 176.094 -0.028 0.000 1.046 226 V CA 1.595 63.901 62.300 0.011 0.000 1.053 226 V CB -0.218 31.621 31.823 0.027 0.000 0.704 226 V HN 0.331 nan 8.190 nan 0.000 0.475 227 G N -0.563 108.180 108.800 -0.095 0.000 2.586 227 G HA2 -0.168 3.802 3.960 0.017 0.000 0.215 227 G HA3 -0.168 3.802 3.960 0.017 0.000 0.215 227 G C 1.534 176.371 174.900 -0.105 0.000 1.128 227 G CA 0.408 45.411 45.100 -0.162 0.000 0.774 227 G HN 0.395 nan 8.290 nan 0.000 0.543 228 K N -0.276 120.090 120.400 -0.058 0.000 2.044 228 K HA -0.025 4.305 4.320 0.017 0.000 0.204 228 K C 2.679 179.288 176.600 0.014 0.000 1.049 228 K CA 1.200 57.467 56.287 -0.034 0.000 0.945 228 K CB -0.281 32.203 32.500 -0.027 0.000 0.724 228 K HN 0.154 nan 8.250 nan 0.000 0.440 229 T N 1.426 115.999 114.554 0.032 0.000 2.759 229 T HA -0.170 4.191 4.350 0.017 0.000 0.269 229 T C 1.873 176.665 174.700 0.154 0.000 1.042 229 T CA 1.405 63.567 62.100 0.103 0.000 1.140 229 T CB -0.213 68.704 68.868 0.081 0.000 0.864 229 T HN 0.327 nan 8.240 nan 0.000 0.455 230 A N 1.476 124.342 122.820 0.076 0.000 1.892 230 A HA 0.007 4.337 4.320 0.017 0.000 0.218 230 A C 2.657 180.238 177.584 -0.006 0.000 1.188 230 A CA 2.131 54.201 52.037 0.055 0.000 0.631 230 A CB -1.230 17.739 19.000 -0.052 0.000 0.822 230 A HN 0.533 nan 8.150 nan 0.000 0.447 231 A N -1.336 121.461 122.820 -0.038 0.000 1.908 231 A HA -0.142 4.188 4.320 0.017 0.000 0.218 231 A C 2.120 179.699 177.584 -0.009 0.000 1.181 231 A CA 1.759 53.750 52.037 -0.075 0.000 0.627 231 A CB -0.982 17.978 19.000 -0.067 0.000 0.818 231 A HN 0.879 nan 8.150 nan 0.000 0.445 232 Y N -0.003 120.267 120.300 -0.051 0.000 2.040 232 Y HA -0.282 4.278 4.550 0.015 0.000 0.275 232 Y C 2.005 177.892 175.900 -0.022 0.000 1.171 232 Y CA 2.089 60.171 58.100 -0.029 0.000 1.123 232 Y CB -0.419 38.032 38.460 -0.015 0.000 0.963 232 Y HN 0.205 nan 8.280 nan 0.000 0.493 233 L N 0.421 121.511 121.223 -0.223 0.000 2.042 233 L HA -0.231 4.119 4.340 0.017 0.000 0.210 233 L C 2.288 179.042 176.870 -0.193 0.000 1.076 233 L CA 1.773 56.456 54.840 -0.261 0.000 0.749 233 L CB -1.123 40.945 42.059 0.015 0.000 0.893 233 L HN 0.448 nan 8.230 nan 0.000 0.432 234 L N -1.555 119.590 121.223 -0.129 0.000 2.341 234 L HA 0.028 4.379 4.340 0.017 0.000 0.214 234 L C 1.514 178.334 176.870 -0.085 0.000 1.115 234 L CA 0.155 54.946 54.840 -0.081 0.000 0.820 234 L CB -0.461 41.489 42.059 -0.182 0.000 0.944 234 L HN 0.271 nan 8.230 nan 0.000 0.452 235 S N -1.002 114.610 115.700 -0.147 0.000 2.634 235 S HA 0.014 4.494 4.470 0.017 0.000 0.261 235 S C 0.744 175.284 174.600 -0.101 0.000 1.271 235 S CA -0.511 57.630 58.200 -0.098 0.000 0.985 235 S CB 0.875 64.025 63.200 -0.084 0.000 0.968 235 S HN 0.076 nan 8.310 nan 0.000 0.568 236 D N 0.221 120.590 120.400 -0.051 0.000 2.392 236 D HA 0.054 4.704 4.640 0.017 0.000 0.228 236 D C 1.323 177.584 176.300 -0.065 0.000 1.003 236 D CA 0.319 54.288 54.000 -0.053 0.000 0.917 236 D CB -0.171 40.617 40.800 -0.019 0.000 0.890 236 D HN 0.334 nan 8.370 nan 0.000 0.532 237 L N 0.124 121.298 121.223 -0.082 0.000 2.341 237 L HA 0.007 4.358 4.340 0.017 0.000 0.214 237 L C 1.835 178.657 176.870 -0.081 0.000 1.115 237 L CA 0.880 55.712 54.840 -0.013 0.000 0.820 237 L CB -1.037 41.095 42.059 0.122 0.000 0.944 237 L HN 0.010 nan 8.230 nan 0.000 0.452 238 S N -2.424 113.053 115.700 -0.370 0.000 2.660 238 S HA 0.022 4.502 4.470 0.017 0.000 0.227 238 S C 1.872 176.357 174.600 -0.192 0.000 0.948 238 S CA 0.351 58.264 58.200 -0.477 0.000 0.948 238 S CB 0.225 62.836 63.200 -0.982 0.000 0.779 238 S HN 0.190 nan 8.310 nan 0.000 0.487 239 S N 1.994 117.623 115.700 -0.118 0.000 2.502 239 S HA -0.217 4.263 4.470 0.017 0.000 0.288 239 S C 1.579 176.155 174.600 -0.040 0.000 1.186 239 S CA 2.040 60.203 58.200 -0.061 0.000 1.182 239 S CB -0.935 62.247 63.200 -0.030 0.000 1.135 239 S HN 0.875 nan 8.310 nan 0.000 0.442 240 G N -0.200 108.590 108.800 -0.018 0.000 3.805 240 G HA2 0.466 4.436 3.960 0.017 0.000 0.290 240 G HA3 0.466 4.436 3.960 0.017 0.000 0.290 240 G C -0.592 174.306 174.900 -0.003 0.000 1.077 240 G CA -0.188 44.907 45.100 -0.009 0.000 0.852 240 G HN 0.357 nan 8.290 nan 0.000 0.531 241 V N 0.659 120.564 119.914 -0.015 0.000 2.357 241 V HA 0.747 4.878 4.120 0.017 0.000 0.284 241 V C -0.063 176.020 176.094 -0.018 0.000 1.018 241 V CA -0.342 61.960 62.300 0.003 0.000 0.841 241 V CB 1.416 33.260 31.823 0.035 0.000 0.991 241 V HN 0.183 nan 8.190 nan 0.000 0.437 242 T N 2.747 117.296 114.554 -0.008 0.000 2.942 242 T HA 0.571 4.931 4.350 0.017 0.000 0.327 242 T C 0.641 175.334 174.700 -0.012 0.000 1.360 242 T CA 0.744 62.832 62.100 -0.020 0.000 1.055 242 T CB 1.448 70.296 68.868 -0.033 0.000 1.261 242 T HN 1.594 nan 8.240 nan 0.000 0.485 243 G N 2.327 111.116 108.800 -0.018 0.000 2.175 243 G HA2 -0.183 3.787 3.960 0.017 0.000 0.265 243 G HA3 -0.183 3.787 3.960 0.017 0.000 0.265 243 G C 0.087 174.990 174.900 0.005 0.000 0.979 243 G CA 0.646 45.741 45.100 -0.008 0.000 0.663 243 G HN 0.771 nan 8.290 nan 0.000 0.533 244 E N 0.140 120.347 120.200 0.011 0.000 2.371 244 E HA 0.291 4.652 4.350 0.017 0.000 0.257 244 E C 0.131 176.734 176.600 0.005 0.000 1.134 244 E CA -0.295 56.117 56.400 0.020 0.000 0.919 244 E CB 0.785 30.511 29.700 0.043 0.000 1.025 244 E HN 0.480 nan 8.360 nan 0.000 0.438 245 N N 1.745 120.440 118.700 -0.008 0.000 2.461 245 N HA 0.287 5.038 4.740 0.017 0.000 0.284 245 N C -1.196 174.266 175.510 -0.081 0.000 1.049 245 N CA -0.317 52.690 53.050 -0.071 0.000 0.889 245 N CB 0.821 39.237 38.487 -0.118 0.000 1.365 245 N HN 0.272 nan 8.380 nan 0.000 0.499 246 I N 2.796 123.326 120.570 -0.068 0.000 2.378 246 I HA 0.191 4.371 4.170 0.017 0.000 0.291 246 I C -0.620 175.460 176.117 -0.061 0.000 0.992 246 I CA -0.682 60.615 61.300 -0.004 0.000 1.154 246 I CB 1.333 39.366 38.000 0.055 0.000 1.315 246 I HN 0.548 nan 8.210 nan 0.000 0.448 247 H N 4.830 123.876 119.070 -0.041 0.000 2.597 247 H HA 0.238 4.799 4.556 0.009 0.000 0.303 247 H C -0.259 175.100 175.328 0.051 0.000 1.057 247 H CA -0.166 55.882 56.048 0.000 0.000 1.261 247 H CB 1.435 31.163 29.762 -0.058 0.000 1.397 247 H HN 0.215 nan 8.280 nan 0.000 0.461 248 V N 5.043 125.044 119.914 0.144 0.000 2.153 248 V HA 0.040 4.170 4.120 0.017 0.000 0.250 248 V C -0.161 176.026 176.094 0.156 0.000 1.334 248 V CA 0.113 62.493 62.300 0.132 0.000 1.249 248 V CB -0.461 31.416 31.823 0.091 0.000 1.371 248 V HN 0.837 nan 8.190 nan 0.000 0.498 249 D N 0.822 121.343 120.400 0.201 0.000 2.908 249 D HA 0.102 4.753 4.640 0.017 0.000 0.361 249 D C 0.632 177.031 176.300 0.165 0.000 1.416 249 D CA -0.088 54.026 54.000 0.191 0.000 0.796 249 D CB 0.511 41.472 40.800 0.269 0.000 1.185 249 D HN 0.182 nan 8.370 nan 0.000 0.451 250 S N -0.548 115.224 115.700 0.120 0.000 2.967 250 S HA -0.199 4.281 4.470 0.017 0.000 0.297 250 S C 1.461 176.121 174.600 0.100 0.000 1.312 250 S CA 2.027 60.282 58.200 0.092 0.000 1.163 250 S CB -1.151 62.084 63.200 0.058 0.000 1.377 250 S HN 1.444 nan 8.310 nan 0.000 0.724 251 G N -1.488 107.394 108.800 0.136 0.000 2.175 251 G HA2 -0.248 3.723 3.960 0.017 0.000 0.182 251 G HA3 -0.248 3.723 3.960 0.017 0.000 0.182 251 G C 0.320 175.183 174.900 -0.062 0.000 1.003 251 G CA 0.400 45.519 45.100 0.032 0.000 0.666 251 G HN 0.578 nan 8.290 nan 0.000 0.506 252 F N 2.521 122.419 119.950 -0.087 0.000 2.186 252 F HA -0.011 4.530 4.527 0.024 0.000 0.299 252 F C 2.704 178.401 175.800 -0.171 0.000 1.090 252 F CA 2.118 60.057 58.000 -0.101 0.000 1.307 252 F CB -0.171 38.819 39.000 -0.017 0.000 1.019 252 F HN 0.522 nan 8.300 nan 0.000 0.489 253 H N -0.677 118.343 119.070 -0.083 0.000 2.466 253 H HA -0.159 4.404 4.556 0.011 0.000 0.297 253 H C 1.888 177.042 175.328 -0.290 0.000 1.113 253 H CA 1.358 57.237 56.048 -0.282 0.000 1.273 253 H CB -1.024 28.366 29.762 -0.620 0.000 1.371 253 H HN 0.356 nan 8.280 nan 0.000 0.528 254 A N 1.493 123.740 122.820 -0.956 0.000 1.970 254 A HA 0.001 4.331 4.320 0.017 0.000 0.216 254 A C 2.341 179.698 177.584 -0.379 0.000 1.170 254 A CA 0.689 52.356 52.037 -0.618 0.000 0.645 254 A CB -0.510 18.135 19.000 -0.592 0.000 0.816 254 A HN 0.293 nan 8.150 nan 0.000 0.447 255 I N 0.313 120.618 120.570 -0.442 0.000 2.450 255 I HA -0.227 3.954 4.170 0.017 0.000 0.260 255 I C 1.296 177.219 176.117 -0.323 0.000 1.145 255 I CA 1.208 62.257 61.300 -0.419 0.000 1.413 255 I CB -0.514 37.012 38.000 -0.789 0.000 1.090 255 I HN 0.462 nan 8.210 nan 0.000 0.445 256 K N 0.000 120.220 120.400 -0.300 0.000 2.780 256 K HA 0.000 4.330 4.320 0.017 0.000 0.191 256 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 256 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543