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 1f2y_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAAVY APNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.693 176.600 0.155 0.000 0.988 6 K CA 0.000 56.340 56.287 0.088 0.000 0.838 6 K CB 0.000 32.541 32.500 0.068 0.000 1.064 7 L N 2.520 123.835 121.223 0.154 0.000 2.456 7 L HA 0.476 4.811 4.340 -0.008 0.000 0.257 7 L C -0.015 177.005 176.870 0.250 0.000 1.162 7 L CA -0.524 54.437 54.840 0.201 0.000 0.808 7 L CB 0.446 42.593 42.059 0.147 0.000 1.136 7 L HN 0.824 nan 8.230 nan 0.000 0.466 8 H N -1.868 117.267 119.070 0.108 0.000 2.954 8 H HA 0.464 5.015 4.556 -0.008 0.000 0.361 8 H C -1.442 173.930 175.328 0.075 0.000 1.122 8 H CA -1.160 54.930 56.048 0.070 0.000 1.217 8 H CB 1.102 30.907 29.762 0.072 0.000 1.776 8 H HN 0.321 nan 8.280 nan 0.000 0.533 9 K N 1.950 122.360 120.400 0.017 0.000 2.202 9 K HA 0.277 4.592 4.320 -0.008 0.000 0.264 9 K C -0.513 176.111 176.600 0.040 0.000 1.010 9 K CA -0.421 55.838 56.287 -0.047 0.000 0.940 9 K CB 0.864 33.277 32.500 -0.146 0.000 0.983 9 K HN 0.659 nan 8.250 nan 0.000 0.475 10 E N 1.854 122.078 120.200 0.042 0.000 2.314 10 E HA 0.274 4.619 4.350 -0.008 0.000 0.272 10 E C -2.575 174.097 176.600 0.120 0.000 0.884 10 E CA -2.224 54.262 56.400 0.143 0.000 0.753 10 E CB 2.182 32.061 29.700 0.298 0.000 1.213 10 E HN 0.357 nan 8.360 nan 0.000 0.432 11 P HA 0.251 nan 4.420 nan 0.000 0.272 11 P C -1.170 176.215 177.300 0.142 0.000 1.230 11 P CA -0.094 63.060 63.100 0.091 0.000 0.788 11 P CB 0.994 32.733 31.700 0.066 0.000 0.949 12 A N 0.896 123.769 122.820 0.088 0.000 2.586 12 A HA 0.693 5.008 4.320 -0.008 0.000 0.290 12 A C -1.162 176.453 177.584 0.052 0.000 1.086 12 A CA -0.431 51.669 52.037 0.105 0.000 0.665 12 A CB 0.963 19.984 19.000 0.034 0.000 1.279 12 A HN 0.408 nan 8.150 nan 0.000 0.423 13 T N 1.199 115.790 114.554 0.063 0.000 2.848 13 T HA 0.505 4.850 4.350 -0.008 0.000 0.285 13 T C -0.491 174.233 174.700 0.040 0.000 0.995 13 T CA -0.372 61.753 62.100 0.042 0.000 0.970 13 T CB 1.214 70.109 68.868 0.046 0.000 0.976 13 T HN 0.941 nan 8.240 nan 0.000 0.441 14 L N 4.048 125.284 121.223 0.021 0.000 2.499 14 L HA 0.317 4.653 4.340 -0.008 0.000 0.273 14 L C 0.417 177.307 176.870 0.034 0.000 1.195 14 L CA 0.680 55.533 54.840 0.021 0.000 0.882 14 L CB -0.128 41.935 42.059 0.007 0.000 1.133 14 L HN 0.777 nan 8.230 nan 0.000 0.483 15 I N 2.760 123.358 120.570 0.046 0.000 3.136 15 I HA 0.208 4.373 4.170 -0.008 0.000 0.262 15 I C 0.322 176.461 176.117 0.036 0.000 1.132 15 I CA -0.048 61.280 61.300 0.046 0.000 1.450 15 I CB 0.220 38.258 38.000 0.063 0.000 1.315 15 I HN 0.624 nan 8.210 nan 0.000 0.460 16 K N 0.791 121.214 120.400 0.039 0.000 2.589 16 K HA 0.568 4.883 4.320 -0.008 0.000 0.265 16 K C -1.704 174.915 176.600 0.032 0.000 0.935 16 K CA -0.561 55.745 56.287 0.030 0.000 0.850 16 K CB 1.915 34.433 32.500 0.030 0.000 1.372 16 K HN 0.024 nan 8.250 nan 0.000 0.420 17 A N 3.923 126.757 122.820 0.024 0.000 2.310 17 A HA 0.560 4.875 4.320 -0.008 0.000 0.299 17 A C 0.359 177.959 177.584 0.025 0.000 1.147 17 A CA -0.523 51.529 52.037 0.025 0.000 0.818 17 A CB 0.207 19.218 19.000 0.019 0.000 1.096 17 A HN 0.761 nan 8.150 nan 0.000 0.495 18 I N -0.379 120.208 120.570 0.028 0.000 3.570 18 I HA 0.189 4.354 4.170 -0.008 0.000 0.270 18 I C 0.312 176.441 176.117 0.019 0.000 1.162 18 I CA 0.351 61.664 61.300 0.021 0.000 1.413 18 I CB 0.369 38.381 38.000 0.020 0.000 1.437 18 I HN 0.588 nan 8.210 nan 0.000 0.457 19 D N -0.756 119.657 120.400 0.023 0.000 2.732 19 D HA 0.315 4.951 4.640 -0.008 0.000 0.292 19 D C 0.653 176.973 176.300 0.034 0.000 1.135 19 D CA -0.063 53.951 54.000 0.023 0.000 1.071 19 D CB 1.722 42.530 40.800 0.014 0.000 1.457 19 D HN 0.010 nan 8.370 nan 0.000 0.547 20 G N -0.399 108.424 108.800 0.037 0.000 2.471 20 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.219 20 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.219 20 G C 0.674 175.599 174.900 0.041 0.000 1.125 20 G CA 1.120 46.249 45.100 0.048 0.000 0.775 20 G HN 0.532 nan 8.290 nan 0.000 0.548 21 D N -1.009 119.409 120.400 0.030 0.000 2.431 21 D HA 0.140 4.775 4.640 -0.008 0.000 0.213 21 D C 0.223 176.542 176.300 0.031 0.000 1.130 21 D CA -0.075 53.941 54.000 0.027 0.000 0.834 21 D CB 0.064 40.876 40.800 0.020 0.000 0.985 21 D HN 0.028 nan 8.370 nan 0.000 0.504 22 T N 0.060 114.635 114.554 0.035 0.000 2.952 22 T HA 0.583 4.928 4.350 -0.008 0.000 0.305 22 T C -0.658 174.075 174.700 0.054 0.000 1.064 22 T CA -0.786 61.342 62.100 0.045 0.000 1.008 22 T CB 2.298 71.181 68.868 0.024 0.000 1.078 22 T HN 0.144 nan 8.240 nan 0.000 0.459 23 V N 0.001 119.966 119.914 0.085 0.000 2.888 23 V HA 0.748 4.863 4.120 -0.008 0.000 0.309 23 V C -0.853 175.323 176.094 0.137 0.000 1.114 23 V CA -1.193 61.155 62.300 0.080 0.000 0.940 23 V CB 2.102 33.952 31.823 0.044 0.000 1.021 23 V HN 0.830 nan 8.190 nan 0.000 0.426 24 K N 3.359 123.826 120.400 0.111 0.000 2.211 24 K HA 0.797 5.112 4.320 -0.008 0.000 0.275 24 K C -1.268 175.423 176.600 0.153 0.000 1.024 24 K CA -0.579 55.793 56.287 0.142 0.000 0.887 24 K CB 1.151 33.705 32.500 0.090 0.000 1.084 24 K HN 0.826 nan 8.250 nan 0.000 0.463 25 L N 3.104 124.472 121.223 0.242 0.000 2.327 25 L HA 0.534 4.869 4.340 -0.008 0.000 0.258 25 L C -0.710 176.307 176.870 0.244 0.000 1.024 25 L CA -1.388 53.572 54.840 0.200 0.000 0.825 25 L CB 1.855 43.991 42.059 0.127 0.000 1.386 25 L HN 0.592 nan 8.230 nan 0.000 0.417 26 M N 2.140 121.856 119.600 0.193 0.000 2.103 26 M HA 0.327 4.803 4.480 -0.008 0.000 0.350 26 M C -1.608 174.844 176.300 0.252 0.000 1.100 26 M CA -0.218 55.194 55.300 0.187 0.000 1.042 26 M CB 0.260 32.927 32.600 0.111 0.000 1.368 26 M HN 0.349 nan 8.290 nan 0.000 0.404 27 Y N 4.427 124.835 120.300 0.181 0.000 2.328 27 Y HA 0.422 4.968 4.550 -0.008 0.000 0.337 27 Y C 0.120 176.118 175.900 0.163 0.000 0.966 27 Y CA -0.587 57.634 58.100 0.202 0.000 1.136 27 Y CB 0.929 39.618 38.460 0.382 0.000 1.170 27 Y HN 0.787 nan 8.280 nan 0.000 0.470 28 K N 4.868 125.044 120.400 -0.374 0.000 3.077 28 K HA -0.246 4.069 4.320 -0.008 0.000 0.264 28 K C 0.872 177.410 176.600 -0.104 0.000 1.008 28 K CA 0.994 57.095 56.287 -0.310 0.000 0.740 28 K CB -1.535 30.690 32.500 -0.457 0.000 1.273 28 K HN 1.337 nan 8.250 nan 0.000 0.477 29 G N -0.373 108.408 108.800 -0.033 0.000 2.225 29 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.254 29 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.254 29 G C -0.245 174.675 174.900 0.033 0.000 0.988 29 G CA 0.690 45.792 45.100 0.003 0.000 0.625 29 G HN 0.523 nan 8.290 nan 0.000 0.527 30 Q N 0.362 120.198 119.800 0.059 0.000 2.375 30 Q HA 0.634 4.969 4.340 -0.008 0.000 0.271 30 Q C -3.169 172.911 176.000 0.133 0.000 1.074 30 Q CA -2.522 53.331 55.803 0.083 0.000 0.808 30 Q CB 3.155 31.934 28.738 0.068 0.000 1.327 30 Q HN 0.260 nan 8.270 nan 0.000 0.441 31 P HA 0.144 nan 4.420 nan 0.000 0.271 31 P C -0.827 176.547 177.300 0.123 0.000 1.216 31 P CA 0.213 63.386 63.100 0.121 0.000 0.771 31 P CB 0.737 32.485 31.700 0.081 0.000 0.864 32 M N 1.344 121.038 119.600 0.158 0.000 2.421 32 M HA 0.223 4.698 4.480 -0.008 0.000 0.287 32 M C -0.493 175.847 176.300 0.066 0.000 1.183 32 M CA -0.397 54.943 55.300 0.068 0.000 0.916 32 M CB 2.955 35.568 32.600 0.022 0.000 1.701 32 M HN 0.121 nan 8.290 nan 0.000 0.470 33 T N 2.574 117.101 114.554 -0.046 0.000 2.771 33 T HA 0.582 4.927 4.350 -0.008 0.000 0.291 33 T C -1.000 173.621 174.700 -0.132 0.000 0.954 33 T CA 0.042 62.142 62.100 0.000 0.000 1.045 33 T CB 0.186 69.049 68.868 -0.007 0.000 0.917 33 T HN 0.236 nan 8.240 nan 0.000 0.484 34 F N 2.149 122.098 119.950 -0.002 0.000 2.469 34 F HA 0.633 5.154 4.527 -0.009 0.000 0.332 34 F C 0.424 176.207 175.800 -0.029 0.000 1.103 34 F CA -1.174 56.810 58.000 -0.028 0.000 0.979 34 F CB 1.662 40.616 39.000 -0.078 0.000 1.137 34 F HN 0.279 nan 8.300 nan 0.000 0.463 35 R N 3.336 123.916 120.500 0.134 0.000 2.393 35 R HA 0.532 4.867 4.340 -0.008 0.000 0.310 35 R C -1.553 174.785 176.300 0.062 0.000 0.968 35 R CA -0.469 55.674 56.100 0.072 0.000 0.867 35 R CB 0.672 30.996 30.300 0.040 0.000 1.124 35 R HN 0.723 nan 8.270 nan 0.000 0.450 36 L N 5.745 126.989 121.223 0.034 0.000 2.477 36 L HA 0.169 4.504 4.340 -0.008 0.000 0.272 36 L C 0.394 177.246 176.870 -0.029 0.000 1.157 36 L CA -0.163 54.675 54.840 -0.004 0.000 0.889 36 L CB 0.270 42.333 42.059 0.007 0.000 1.158 36 L HN 0.542 nan 8.230 nan 0.000 0.473 37 L N 5.200 126.349 121.223 -0.123 0.000 2.483 37 L HA -0.012 4.323 4.340 -0.008 0.000 0.276 37 L C 1.168 178.021 176.870 -0.028 0.000 1.213 37 L CA 0.070 54.809 54.840 -0.168 0.000 0.843 37 L CB 0.484 42.209 42.059 -0.557 0.000 1.107 37 L HN 0.693 nan 8.230 nan 0.000 0.487 38 L N 1.369 122.605 121.223 0.022 0.000 4.988 38 L HA -0.222 4.113 4.340 -0.008 0.000 0.439 38 L C -0.121 176.786 176.870 0.062 0.000 1.080 38 L CA 0.411 55.294 54.840 0.072 0.000 1.018 38 L CB -2.067 40.087 42.059 0.159 0.000 1.945 38 L HN 0.548 nan 8.230 nan 0.000 0.782 39 V N -4.322 115.620 119.914 0.046 0.000 2.823 39 V HA 0.853 4.968 4.120 -0.008 0.000 0.312 39 V C -0.523 175.585 176.094 0.024 0.000 1.072 39 V CA -0.727 61.593 62.300 0.033 0.000 0.937 39 V CB 2.692 34.529 31.823 0.024 0.000 1.013 39 V HN 0.046 nan 8.190 nan 0.000 0.430 40 D N 2.551 122.959 120.400 0.014 0.000 2.481 40 D HA 0.585 5.220 4.640 -0.008 0.000 0.246 40 D C 0.006 176.294 176.300 -0.020 0.000 1.109 40 D CA 0.082 54.087 54.000 0.008 0.000 0.845 40 D CB 1.974 42.783 40.800 0.014 0.000 1.160 40 D HN 1.038 nan 8.370 nan 0.000 0.534 41 T N -0.630 113.916 114.554 -0.014 0.000 2.859 41 T HA 0.625 4.970 4.350 -0.008 0.000 0.281 41 T C -2.542 172.147 174.700 -0.018 0.000 1.005 41 T CA -2.061 60.021 62.100 -0.030 0.000 1.025 41 T CB 1.759 70.620 68.868 -0.013 0.000 0.977 41 T HN -0.011 nan 8.240 nan 0.000 0.458 42 P HA 0.145 nan 4.420 nan 0.000 0.265 42 P C -0.317 176.989 177.300 0.011 0.000 1.193 42 P CA -0.007 63.084 63.100 -0.016 0.000 0.765 42 P CB 0.559 32.263 31.700 0.007 0.000 0.823 43 E N 0.712 120.925 120.200 0.022 0.000 2.277 43 E HA 0.168 4.514 4.350 -0.008 0.000 0.274 43 E C 1.016 177.640 176.600 0.040 0.000 1.022 43 E CA -0.325 56.107 56.400 0.053 0.000 0.853 43 E CB 0.910 30.690 29.700 0.133 0.000 1.086 43 E HN 0.476 nan 8.360 nan 0.000 0.397 44 T N -0.771 113.804 114.554 0.035 0.000 3.033 44 T HA -0.029 4.316 4.350 -0.008 0.000 0.248 44 T C 0.893 175.610 174.700 0.028 0.000 1.040 44 T CA 0.171 62.284 62.100 0.022 0.000 1.133 44 T CB 0.050 68.927 68.868 0.016 0.000 0.895 44 T HN 0.441 nan 8.240 nan 0.000 0.465 45 K N 1.423 121.841 120.400 0.030 0.000 3.122 45 K HA 0.226 4.541 4.320 -0.008 0.000 0.193 45 K C -0.496 176.117 176.600 0.021 0.000 1.141 45 K CA -0.715 55.583 56.287 0.018 0.000 0.975 45 K CB 0.008 32.502 32.500 -0.009 0.000 1.173 45 K HN 0.379 nan 8.250 nan 0.000 0.546 46 H N 2.217 121.271 119.070 -0.027 0.000 2.848 46 H HA 0.071 4.624 4.556 -0.004 0.000 0.341 46 H C -1.750 173.561 175.328 -0.029 0.000 1.060 46 H CA -1.002 55.029 56.048 -0.029 0.000 1.444 46 H CB 1.486 31.235 29.762 -0.022 0.000 1.446 46 H HN 0.146 nan 8.280 nan 0.000 0.583 47 P HA -0.102 nan 4.420 nan 0.000 0.224 47 P C 0.082 177.295 177.300 -0.146 0.000 1.142 47 P CA 1.651 64.566 63.100 -0.307 0.000 0.778 47 P CB 0.287 31.767 31.700 -0.366 0.000 0.764 48 K N -2.782 117.621 120.400 0.006 0.000 2.574 48 K HA 0.204 4.519 4.320 -0.008 0.000 0.215 48 K C 1.272 178.004 176.600 0.220 0.000 1.485 48 K CA 0.058 56.441 56.287 0.160 0.000 1.006 48 K CB 0.603 33.217 32.500 0.190 0.000 1.254 48 K HN -0.057 nan 8.250 nan 0.000 0.580 49 K N 0.287 120.908 120.400 0.369 0.000 2.474 49 K HA 0.245 4.560 4.320 -0.008 0.000 0.204 49 K C 0.846 177.495 176.600 0.082 0.000 1.220 49 K CA 0.439 56.798 56.287 0.120 0.000 0.966 49 K CB 1.500 33.957 32.500 -0.072 0.000 1.049 49 K HN 0.226 nan 8.250 nan 0.000 0.554 50 G N 1.447 110.327 108.800 0.133 0.000 2.559 50 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.282 50 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.282 50 G C -0.321 174.611 174.900 0.053 0.000 1.177 50 G CA -0.116 45.027 45.100 0.071 0.000 0.960 50 G HN 0.001 nan 8.290 nan 0.000 0.540 51 V N 2.706 122.630 119.914 0.015 0.000 2.385 51 V HA 0.485 4.600 4.120 -0.008 0.000 0.269 51 V C 0.544 176.622 176.094 -0.027 0.000 1.043 51 V CA 0.094 62.392 62.300 -0.004 0.000 0.906 51 V CB 0.867 32.682 31.823 -0.014 0.000 0.995 51 V HN 0.614 nan 8.190 nan 0.000 0.467 52 E N 2.611 122.791 120.200 -0.033 0.000 2.267 52 E HA 0.435 4.780 4.350 -0.008 0.000 0.258 52 E C -0.473 176.092 176.600 -0.057 0.000 1.074 52 E CA -1.208 55.159 56.400 -0.054 0.000 0.915 52 E CB 1.166 30.826 29.700 -0.067 0.000 1.186 52 E HN 0.418 nan 8.360 nan 0.000 0.439 53 K N 0.616 120.976 120.400 -0.068 0.000 2.412 53 K HA -0.031 4.284 4.320 -0.008 0.000 0.281 53 K C -1.004 175.575 176.600 -0.036 0.000 1.027 53 K CA 0.632 56.833 56.287 -0.143 0.000 0.989 53 K CB -0.206 32.208 32.500 -0.143 0.000 0.935 53 K HN 0.608 nan 8.250 nan 0.000 0.475 54 Y N 0.453 120.712 120.300 -0.068 0.000 4.884 54 Y HA -0.292 4.251 4.550 -0.011 0.000 0.276 54 Y C 1.453 177.318 175.900 -0.059 0.000 0.915 54 Y CA 1.348 59.404 58.100 -0.073 0.000 1.768 54 Y CB -1.935 36.457 38.460 -0.113 0.000 1.172 54 Y HN 0.780 nan 8.280 nan 0.000 0.470 55 G N 0.193 109.021 108.800 0.047 0.000 2.491 55 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.218 55 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.218 55 G C -0.552 174.366 174.900 0.031 0.000 1.180 55 G CA 1.729 46.847 45.100 0.029 0.000 0.774 55 G HN 0.398 nan 8.290 nan 0.000 0.562 56 P HA -0.019 nan 4.420 nan 0.000 0.216 56 P C 1.516 178.842 177.300 0.045 0.000 1.150 56 P CA 1.323 64.433 63.100 0.016 0.000 0.837 56 P CB 0.075 31.768 31.700 -0.011 0.000 0.786 57 E N -0.393 119.845 120.200 0.063 0.000 2.051 57 E HA -0.126 4.219 4.350 -0.008 0.000 0.192 57 E C 2.149 178.826 176.600 0.128 0.000 0.991 57 E CA 1.584 58.050 56.400 0.110 0.000 0.799 57 E CB -1.206 28.597 29.700 0.173 0.000 0.748 57 E HN 0.106 nan 8.360 nan 0.000 0.449 58 A N 0.305 123.181 122.820 0.092 0.000 1.930 58 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 58 A C 2.310 179.963 177.584 0.115 0.000 1.175 58 A CA 1.770 53.849 52.037 0.071 0.000 0.627 58 A CB -0.565 18.442 19.000 0.013 0.000 0.815 58 A HN 0.201 nan 8.150 nan 0.000 0.443 59 S N 0.139 115.889 115.700 0.084 0.000 2.368 59 S HA -0.038 4.427 4.470 -0.008 0.000 0.225 59 S C 2.302 176.952 174.600 0.084 0.000 1.030 59 S CA 1.183 59.426 58.200 0.072 0.000 0.999 59 S CB -0.485 62.742 63.200 0.046 0.000 0.844 59 S HN 0.794 nan 8.310 nan 0.000 0.459 60 A N 0.850 123.724 122.820 0.090 0.000 1.930 60 A HA -0.024 4.291 4.320 -0.008 0.000 0.217 60 A C 1.890 179.531 177.584 0.095 0.000 1.175 60 A CA 1.191 53.273 52.037 0.075 0.000 0.627 60 A CB -0.822 18.219 19.000 0.069 0.000 0.815 60 A HN 0.484 nan 8.150 nan 0.000 0.443 61 F N 1.115 121.069 119.950 0.006 0.000 2.075 61 F HA -0.171 4.351 4.527 -0.007 0.000 0.297 61 F C 2.581 178.379 175.800 -0.003 0.000 1.113 61 F CA 2.365 60.366 58.000 0.003 0.000 1.218 61 F CB -0.436 38.565 39.000 0.003 0.000 0.984 61 F HN 0.208 nan 8.300 nan 0.000 0.472 62 T N 0.421 115.128 114.554 0.256 0.000 2.708 62 T HA -0.249 4.096 4.350 -0.008 0.000 0.266 62 T C 1.954 176.664 174.700 0.017 0.000 1.037 62 T CA 1.740 63.921 62.100 0.136 0.000 1.146 62 T CB -0.369 68.571 68.868 0.120 0.000 0.865 62 T HN 0.232 nan 8.240 nan 0.000 0.435 63 K N 1.290 121.701 120.400 0.019 0.000 2.032 63 K HA -0.189 4.126 4.320 -0.008 0.000 0.209 63 K C 2.395 178.969 176.600 -0.044 0.000 1.048 63 K CA 1.484 57.768 56.287 -0.005 0.000 0.927 63 K CB -0.134 32.370 32.500 0.007 0.000 0.712 63 K HN 0.158 nan 8.250 nan 0.000 0.441 64 K N 0.799 121.151 120.400 -0.080 0.000 2.009 64 K HA -0.217 4.098 4.320 -0.008 0.000 0.210 64 K C 2.225 178.732 176.600 -0.154 0.000 1.049 64 K CA 1.942 58.154 56.287 -0.126 0.000 0.929 64 K CB -0.253 32.137 32.500 -0.184 0.000 0.714 64 K HN 0.276 nan 8.250 nan 0.000 0.440 65 M N 1.190 120.657 119.600 -0.221 0.000 2.080 65 M HA -0.182 4.293 4.480 -0.008 0.000 0.260 65 M C 2.094 178.337 176.300 -0.095 0.000 1.068 65 M CA 2.101 57.286 55.300 -0.191 0.000 1.109 65 M CB -0.028 32.439 32.600 -0.222 0.000 1.342 65 M HN 0.161 nan 8.290 nan 0.000 0.405 66 V N -2.732 117.143 119.914 -0.064 0.000 2.591 66 V HA -0.091 4.024 4.120 -0.008 0.000 0.249 66 V C 1.668 177.742 176.094 -0.033 0.000 1.053 66 V CA 1.639 63.916 62.300 -0.039 0.000 1.068 66 V CB -1.086 30.720 31.823 -0.028 0.000 0.689 66 V HN 0.500 nan 8.190 nan 0.000 0.462 67 E N 1.323 121.501 120.200 -0.037 0.000 2.150 67 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 67 E C 1.699 178.281 176.600 -0.031 0.000 0.985 67 E CA 1.591 57.974 56.400 -0.028 0.000 0.814 67 E CB -0.261 29.423 29.700 -0.027 0.000 0.752 67 E HN 0.793 nan 8.360 nan 0.000 0.466 68 N N 0.328 119.001 118.700 -0.045 0.000 2.398 68 N HA 0.090 4.825 4.740 -0.008 0.000 0.188 68 N C -0.045 175.445 175.510 -0.033 0.000 1.122 68 N CA -0.408 52.618 53.050 -0.041 0.000 0.866 68 N CB 0.517 38.970 38.487 -0.056 0.000 0.970 68 N HN -0.015 nan 8.380 nan 0.000 0.462 69 A N 0.946 123.749 122.820 -0.029 0.000 2.340 69 A HA 0.193 4.508 4.320 -0.008 0.000 0.268 69 A C 0.973 178.551 177.584 -0.010 0.000 1.100 69 A CA -0.302 51.724 52.037 -0.019 0.000 0.803 69 A CB 0.762 19.752 19.000 -0.016 0.000 1.043 69 A HN 0.113 nan 8.150 nan 0.000 0.488 70 K N 0.424 120.820 120.400 -0.006 0.000 2.098 70 K HA 0.027 4.342 4.320 -0.008 0.000 0.203 70 K C -0.183 176.418 176.600 0.001 0.000 1.051 70 K CA 1.045 57.330 56.287 -0.002 0.000 0.957 70 K CB 0.030 32.529 32.500 -0.002 0.000 0.738 70 K HN 0.630 nan 8.250 nan 0.000 0.447 71 K N 1.277 121.679 120.400 0.003 0.000 2.507 71 K HA 0.361 4.676 4.320 -0.008 0.000 0.251 71 K C -0.976 175.630 176.600 0.010 0.000 0.943 71 K CA -0.502 55.789 56.287 0.007 0.000 0.794 71 K CB 2.305 34.809 32.500 0.007 0.000 1.188 71 K HN -0.127 nan 8.250 nan 0.000 0.428 72 I N 2.416 122.989 120.570 0.006 0.000 2.392 72 I HA 0.366 4.531 4.170 -0.008 0.000 0.295 72 I C -0.004 176.112 176.117 -0.001 0.000 0.985 72 I CA -0.466 60.833 61.300 -0.002 0.000 1.221 72 I CB 1.511 39.495 38.000 -0.026 0.000 1.366 72 I HN 0.658 nan 8.210 nan 0.000 0.467 73 E N 3.878 124.082 120.200 0.008 0.000 2.367 73 E HA 0.601 4.946 4.350 -0.008 0.000 0.273 73 E C -1.249 175.328 176.600 -0.039 0.000 0.903 73 E CA -0.804 55.595 56.400 -0.001 0.000 0.764 73 E CB 3.326 33.028 29.700 0.003 0.000 1.252 73 E HN 0.434 nan 8.360 nan 0.000 0.446 74 V N -1.152 118.679 119.914 -0.139 0.000 2.628 74 V HA 0.627 4.742 4.120 -0.008 0.000 0.306 74 V C -0.507 175.444 176.094 -0.238 0.000 1.045 74 V CA -0.660 61.442 62.300 -0.330 0.000 0.905 74 V CB 1.797 33.143 31.823 -0.795 0.000 0.997 74 V HN 0.783 nan 8.190 nan 0.000 0.436 75 E N 3.071 123.172 120.200 -0.166 0.000 2.325 75 E HA 0.457 4.802 4.350 -0.008 0.000 0.248 75 E C -1.427 175.157 176.600 -0.028 0.000 0.912 75 E CA -0.596 55.803 56.400 -0.002 0.000 0.782 75 E CB 1.154 31.063 29.700 0.349 0.000 1.264 75 E HN 0.707 nan 8.360 nan 0.000 0.417 76 F N 1.966 121.941 119.950 0.042 0.000 2.450 76 F HA 0.097 4.620 4.527 -0.008 0.000 0.339 76 F C 1.421 177.272 175.800 0.085 0.000 1.146 76 F CA 0.122 58.141 58.000 0.032 0.000 1.267 76 F CB 0.554 39.559 39.000 0.008 0.000 1.178 76 F HN 0.472 nan 8.300 nan 0.000 0.585 77 D N 0.757 121.316 120.400 0.265 0.000 2.496 77 D HA 0.174 4.809 4.640 -0.008 0.000 0.283 77 D C 0.910 177.310 176.300 0.167 0.000 1.214 77 D CA -0.179 53.951 54.000 0.217 0.000 1.089 77 D CB 0.814 41.709 40.800 0.158 0.000 1.141 77 D HN 0.394 nan 8.370 nan 0.000 0.580 78 K N -0.712 119.760 120.400 0.120 0.000 2.243 78 K HA 0.152 4.467 4.320 -0.008 0.000 0.201 78 K C 1.179 177.819 176.600 0.067 0.000 1.051 78 K CA 0.334 56.675 56.287 0.091 0.000 0.970 78 K CB 0.208 32.752 32.500 0.074 0.000 0.755 78 K HN 0.311 nan 8.250 nan 0.000 0.465 79 G N 1.240 110.078 108.800 0.064 0.000 2.882 79 G HA2 0.011 3.966 3.960 -0.008 0.000 0.164 79 G HA3 0.011 3.966 3.960 -0.008 0.000 0.164 79 G C -0.589 174.326 174.900 0.025 0.000 1.429 79 G CA -0.491 44.634 45.100 0.042 0.000 1.059 79 G HN 0.114 nan 8.290 nan 0.000 0.581 80 Q N -0.043 119.764 119.800 0.013 0.000 2.386 80 Q HA 0.144 4.479 4.340 -0.008 0.000 0.282 80 Q C -0.015 175.987 176.000 0.002 0.000 1.050 80 Q CA 0.337 56.134 55.803 -0.010 0.000 0.918 80 Q CB 1.155 29.882 28.738 -0.019 0.000 1.266 80 Q HN 0.577 nan 8.270 nan 0.000 0.423 81 R N 0.386 120.858 120.500 -0.046 0.000 2.397 81 R HA 0.136 4.471 4.340 -0.008 0.000 0.241 81 R C -0.013 176.287 176.300 0.000 0.000 0.914 81 R CA 0.557 56.632 56.100 -0.042 0.000 1.071 81 R CB 0.711 30.775 30.300 -0.393 0.000 1.116 81 R HN 0.880 nan 8.270 nan 0.000 0.524 82 T N -1.462 113.077 114.554 -0.025 0.000 2.956 82 T HA 0.239 4.584 4.350 -0.008 0.000 0.312 82 T C -0.845 173.842 174.700 -0.021 0.000 1.151 82 T CA -1.203 60.879 62.100 -0.031 0.000 1.024 82 T CB 2.321 71.152 68.868 -0.061 0.000 1.140 82 T HN 0.016 nan 8.240 nan 0.000 0.473 83 D N 1.458 121.856 120.400 -0.002 0.000 2.478 83 D HA 0.234 4.869 4.640 -0.008 0.000 0.269 83 D C 1.482 177.760 176.300 -0.038 0.000 1.232 83 D CA -0.914 53.089 54.000 0.006 0.000 1.059 83 D CB 0.716 41.560 40.800 0.072 0.000 1.104 83 D HN 0.754 nan 8.370 nan 0.000 0.566 84 K N -0.849 119.486 120.400 -0.108 0.000 2.280 84 K HA -0.192 4.123 4.320 -0.008 0.000 0.202 84 K C 0.913 177.300 176.600 -0.354 0.000 1.047 84 K CA 1.137 57.262 56.287 -0.270 0.000 0.942 84 K CB -0.583 31.684 32.500 -0.389 0.000 0.739 84 K HN 0.446 nan 8.250 nan 0.000 0.457 85 Y N 0.749 121.026 120.300 -0.040 0.000 2.461 85 Y HA 0.249 4.795 4.550 -0.007 0.000 0.277 85 Y C 1.367 177.240 175.900 -0.045 0.000 1.182 85 Y CA 0.175 58.252 58.100 -0.038 0.000 1.276 85 Y CB 0.582 39.021 38.460 -0.035 0.000 1.087 85 Y HN 0.360 nan 8.280 nan 0.000 0.519 86 G N 0.850 109.674 108.800 0.040 0.000 2.136 86 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.242 86 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.242 86 G C 0.194 175.075 174.900 -0.031 0.000 0.989 86 G CA -0.445 44.653 45.100 -0.003 0.000 0.682 86 G HN 0.342 nan 8.290 nan 0.000 0.522 87 R N 0.425 120.918 120.500 -0.011 0.000 2.308 87 R HA 0.499 4.834 4.340 -0.008 0.000 0.305 87 R C 1.114 177.323 176.300 -0.153 0.000 1.053 87 R CA 0.059 56.107 56.100 -0.086 0.000 0.957 87 R CB 0.992 31.282 30.300 -0.018 0.000 1.022 87 R HN 0.283 nan 8.270 nan 0.000 0.461 88 G N 2.905 111.461 108.800 -0.406 0.000 2.432 88 G HA2 0.188 4.143 3.960 -0.008 0.000 0.239 88 G HA3 0.188 4.143 3.960 -0.008 0.000 0.239 88 G C -0.227 174.657 174.900 -0.025 0.000 1.291 88 G CA -0.503 44.381 45.100 -0.360 0.000 0.863 88 G HN 0.400 nan 8.290 nan 0.000 0.560 89 L N 1.909 123.225 121.223 0.155 0.000 2.277 89 L HA 0.658 4.993 4.340 -0.008 0.000 0.284 89 L C 0.435 177.357 176.870 0.087 0.000 1.028 89 L CA -0.359 54.544 54.840 0.104 0.000 0.835 89 L CB 1.040 43.140 42.059 0.070 0.000 1.215 89 L HN 0.724 nan 8.230 nan 0.000 0.425 90 A N 2.500 125.287 122.820 -0.056 0.000 2.581 90 A HA 0.756 5.071 4.320 -0.008 0.000 0.290 90 A C -1.992 175.392 177.584 -0.333 0.000 1.119 90 A CA -0.514 51.362 52.037 -0.268 0.000 0.670 90 A CB 1.067 19.788 19.000 -0.464 0.000 1.280 90 A HN 0.392 nan 8.150 nan 0.000 0.425 91 Y N 0.581 120.839 120.300 -0.070 0.000 2.326 91 Y HA 0.557 5.102 4.550 -0.009 0.000 0.337 91 Y C 0.187 175.971 175.900 -0.194 0.000 1.023 91 Y CA -0.704 57.339 58.100 -0.094 0.000 1.143 91 Y CB 1.146 39.636 38.460 0.051 0.000 1.183 91 Y HN 0.326 nan 8.280 nan 0.000 0.485 92 I N 4.538 125.016 120.570 -0.154 0.000 2.377 92 I HA 0.254 4.419 4.170 -0.008 0.000 0.293 92 I C -0.796 175.168 176.117 -0.254 0.000 0.987 92 I CA -1.560 59.636 61.300 -0.173 0.000 1.185 92 I CB 0.626 38.522 38.000 -0.174 0.000 1.341 92 I HN 0.546 nan 8.210 nan 0.000 0.455 93 Y N 3.657 123.921 120.300 -0.060 0.000 2.377 93 Y HA 0.662 5.208 4.550 -0.007 0.000 0.339 93 Y C 0.365 176.239 175.900 -0.043 0.000 1.011 93 Y CA -0.917 57.160 58.100 -0.037 0.000 1.093 93 Y CB 2.081 40.518 38.460 -0.038 0.000 1.201 93 Y HN 0.639 nan 8.280 nan 0.000 0.455 94 A N 2.405 125.281 122.820 0.094 0.000 2.291 94 A HA 0.500 4.815 4.320 -0.008 0.000 0.311 94 A C -0.532 177.082 177.584 0.051 0.000 1.224 94 A CA -0.734 51.328 52.037 0.042 0.000 0.821 94 A CB 0.117 19.117 19.000 0.000 0.000 1.172 94 A HN 0.906 nan 8.150 nan 0.000 0.494 95 D N 2.070 122.495 120.400 0.040 0.000 2.686 95 D HA -0.214 4.421 4.640 -0.008 0.000 0.235 95 D C 1.233 177.559 176.300 0.043 0.000 1.160 95 D CA 2.575 56.592 54.000 0.028 0.000 0.645 95 D CB -1.200 39.608 40.800 0.012 0.000 1.039 95 D HN 1.881 nan 8.370 nan 0.000 0.423 96 G N -0.774 108.068 108.800 0.069 0.000 2.205 96 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.261 96 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.261 96 G C 0.302 175.309 174.900 0.179 0.000 0.980 96 G CA 0.721 45.867 45.100 0.076 0.000 0.632 96 G HN 0.496 nan 8.290 nan 0.000 0.533 97 K N 0.342 120.841 120.400 0.166 0.000 2.185 97 K HA 0.594 4.909 4.320 -0.008 0.000 0.269 97 K C 0.274 176.928 176.600 0.089 0.000 0.987 97 K CA -0.731 55.639 56.287 0.138 0.000 0.865 97 K CB 1.593 34.135 32.500 0.070 0.000 1.090 97 K HN 0.181 nan 8.250 nan 0.000 0.450 98 M N 4.381 123.955 119.600 -0.043 0.000 2.194 98 M HA -0.002 4.473 4.480 -0.008 0.000 0.347 98 M C 0.689 176.885 176.300 -0.174 0.000 1.439 98 M CA -0.074 54.975 55.300 -0.419 0.000 1.131 98 M CB 0.894 33.155 32.600 -0.564 0.000 1.733 98 M HN 0.527 nan 8.290 nan 0.000 0.467 99 V N 4.929 124.749 119.914 -0.156 0.000 2.407 99 V HA -0.301 3.814 4.120 -0.008 0.000 0.248 99 V C 1.626 177.721 176.094 0.002 0.000 1.055 99 V CA 2.104 64.394 62.300 -0.017 0.000 1.049 99 V CB -1.062 30.752 31.823 -0.015 0.000 0.662 99 V HN 0.820 nan 8.190 nan 0.000 0.455 100 N N 0.348 119.022 118.700 -0.044 0.000 2.036 100 N HA -0.204 4.531 4.740 -0.008 0.000 0.195 100 N C 1.932 177.441 175.510 -0.002 0.000 1.037 100 N CA 1.630 54.686 53.050 0.009 0.000 0.855 100 N CB -0.407 38.134 38.487 0.090 0.000 1.033 100 N HN 0.490 nan 8.380 nan 0.000 0.423 101 E N 0.857 121.042 120.200 -0.024 0.000 2.047 101 E HA -0.093 4.252 4.350 -0.008 0.000 0.191 101 E C 1.854 178.432 176.600 -0.036 0.000 0.987 101 E CA 1.059 57.433 56.400 -0.043 0.000 0.799 101 E CB -0.225 29.457 29.700 -0.030 0.000 0.752 101 E HN 0.299 nan 8.360 nan 0.000 0.449 102 A N 1.633 124.464 122.820 0.018 0.000 1.903 102 A HA -0.208 4.107 4.320 -0.008 0.000 0.219 102 A C 2.488 180.011 177.584 -0.101 0.000 1.191 102 A CA 1.668 53.750 52.037 0.075 0.000 0.638 102 A CB -0.901 18.270 19.000 0.285 0.000 0.823 102 A HN 0.327 nan 8.150 nan 0.000 0.451 103 L N -0.834 120.316 121.223 -0.122 0.000 2.012 103 L HA -0.186 4.149 4.340 -0.008 0.000 0.210 103 L C 2.582 179.307 176.870 -0.243 0.000 1.073 103 L CA 1.378 56.037 54.840 -0.302 0.000 0.748 103 L CB -0.556 41.423 42.059 -0.133 0.000 0.891 103 L HN 0.277 nan 8.230 nan 0.000 0.431 104 V N -0.327 119.514 119.914 -0.122 0.000 2.358 104 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 104 V C 2.630 178.689 176.094 -0.058 0.000 1.047 104 V CA 1.719 63.980 62.300 -0.064 0.000 1.035 104 V CB -0.572 31.234 31.823 -0.028 0.000 0.658 104 V HN 0.409 nan 8.190 nan 0.000 0.452 105 R N 0.548 120.997 120.500 -0.085 0.000 2.127 105 R HA -0.137 4.198 4.340 -0.008 0.000 0.238 105 R C 2.029 178.287 176.300 -0.071 0.000 1.134 105 R CA 1.485 57.545 56.100 -0.066 0.000 0.975 105 R CB -0.412 29.856 30.300 -0.053 0.000 0.865 105 R HN 0.460 nan 8.270 nan 0.000 0.447 106 Q N -0.679 119.026 119.800 -0.158 0.000 2.403 106 Q HA 0.185 4.520 4.340 -0.008 0.000 0.203 106 Q C 0.591 176.485 176.000 -0.178 0.000 0.932 106 Q CA 0.796 56.487 55.803 -0.186 0.000 0.945 106 Q CB 0.560 29.067 28.738 -0.385 0.000 1.045 106 Q HN 0.584 nan 8.270 nan 0.000 0.511 107 G N 1.358 110.083 108.800 -0.125 0.000 2.176 107 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.252 107 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.252 107 G C 0.475 175.157 174.900 -0.364 0.000 1.024 107 G CA 0.298 45.301 45.100 -0.160 0.000 0.755 107 G HN 0.411 nan 8.290 nan 0.000 0.507 108 L N -0.643 120.384 121.223 -0.327 0.000 2.667 108 L HA 0.624 4.960 4.340 -0.008 0.000 0.232 108 L C 1.100 177.825 176.870 -0.242 0.000 1.138 108 L CA 0.639 55.285 54.840 -0.323 0.000 0.921 108 L CB 0.086 41.920 42.059 -0.376 0.000 1.180 108 L HN 0.677 nan 8.230 nan 0.000 0.487 109 A N -0.177 122.512 122.820 -0.219 0.000 2.599 109 A HA 0.594 4.909 4.320 -0.008 0.000 0.294 109 A C -1.270 176.266 177.584 -0.081 0.000 1.055 109 A CA -0.724 51.230 52.037 -0.140 0.000 0.683 109 A CB 1.478 20.427 19.000 -0.086 0.000 1.278 109 A HN -0.021 nan 8.150 nan 0.000 0.412 110 K N 0.610 120.984 120.400 -0.043 0.000 2.156 110 K HA 0.611 4.926 4.320 -0.008 0.000 0.250 110 K C -0.750 175.892 176.600 0.070 0.000 0.955 110 K CA -0.816 55.515 56.287 0.074 0.000 0.855 110 K CB 2.272 34.798 32.500 0.044 0.000 1.101 110 K HN 0.423 nan 8.250 nan 0.000 0.434 111 V N 2.660 122.632 119.914 0.096 0.000 2.508 111 V HA 0.080 4.195 4.120 -0.008 0.000 0.281 111 V C 0.626 176.742 176.094 0.037 0.000 1.041 111 V CA -0.179 62.154 62.300 0.055 0.000 1.016 111 V CB 0.735 32.583 31.823 0.043 0.000 0.984 111 V HN 0.912 nan 8.190 nan 0.000 0.478 112 A N 4.789 127.623 122.820 0.023 0.000 2.292 112 A HA 0.701 5.016 4.320 -0.008 0.000 0.265 112 A C 0.800 178.347 177.584 -0.061 0.000 1.133 112 A CA 0.090 52.130 52.037 0.004 0.000 0.807 112 A CB 0.162 19.178 19.000 0.027 0.000 1.102 112 A HN 1.348 nan 8.150 nan 0.000 0.502 113 A N 0.212 122.969 122.820 -0.104 0.000 2.476 113 A HA 0.478 4.793 4.320 -0.008 0.000 0.275 113 A C 0.107 177.310 177.584 -0.634 0.000 1.133 113 A CA -0.190 51.668 52.037 -0.297 0.000 0.797 113 A CB -0.871 17.997 19.000 -0.220 0.000 1.081 113 A HN 0.885 nan 8.150 nan 0.000 0.510 114 V N 3.563 123.170 119.914 -0.512 0.000 2.649 114 V HA 0.304 4.419 4.120 -0.008 0.000 0.292 114 V C -0.623 175.122 176.094 -0.581 0.000 1.055 114 V CA 0.103 62.151 62.300 -0.420 0.000 1.023 114 V CB 0.228 31.964 31.823 -0.145 0.000 0.992 114 V HN 0.708 nan 8.190 nan 0.000 0.480 115 Y N 2.125 122.447 120.300 0.036 0.000 2.331 115 Y HA 0.663 5.209 4.550 -0.008 0.000 0.326 115 Y C 0.431 176.349 175.900 0.030 0.000 1.020 115 Y CA -0.719 57.398 58.100 0.029 0.000 1.136 115 Y CB 1.358 39.832 38.460 0.024 0.000 1.157 115 Y HN 0.764 nan 8.280 nan 0.000 0.444 116 A N 4.520 127.433 122.820 0.154 0.000 2.466 116 A HA 0.263 4.578 4.320 -0.008 0.000 0.238 116 A C -1.372 176.273 177.584 0.102 0.000 1.074 116 A CA -0.922 51.178 52.037 0.104 0.000 0.774 116 A CB -0.083 18.962 19.000 0.075 0.000 1.015 116 A HN 0.672 nan 8.150 nan 0.000 0.498 117 P HA 0.059 nan 4.420 nan 0.000 0.257 117 P C -0.342 177.006 177.300 0.079 0.000 1.325 117 P CA 0.066 63.208 63.100 0.069 0.000 0.850 117 P CB 0.034 31.767 31.700 0.055 0.000 1.324 118 N N 2.061 120.818 118.700 0.095 0.000 3.298 118 N HA 0.062 4.797 4.740 -0.008 0.000 0.292 118 N C 0.421 175.997 175.510 0.111 0.000 1.271 118 N CA 0.039 53.148 53.050 0.098 0.000 1.184 118 N CB -0.769 37.770 38.487 0.086 0.000 1.452 118 N HN 0.474 nan 8.380 nan 0.000 0.534 119 N N -2.326 116.439 118.700 0.107 0.000 2.217 119 N HA 0.027 4.763 4.740 -0.008 0.000 0.239 119 N C 0.248 175.810 175.510 0.086 0.000 1.330 119 N CA -0.262 52.851 53.050 0.105 0.000 0.838 119 N CB 0.207 38.734 38.487 0.067 0.000 1.287 119 N HN -0.182 nan 8.380 nan 0.000 0.498 120 T N 0.450 115.032 114.554 0.046 0.000 2.665 120 T HA -0.168 4.177 4.350 -0.008 0.000 0.268 120 T C 0.822 175.448 174.700 -0.123 0.000 1.035 120 T CA 1.340 63.375 62.100 -0.107 0.000 1.151 120 T CB -0.330 68.370 68.868 -0.281 0.000 0.862 120 T HN 0.452 nan 8.240 nan 0.000 0.438 121 H N 0.562 119.655 119.070 0.039 0.000 2.519 121 H HA 0.308 4.859 4.556 -0.008 0.000 0.289 121 H C 1.869 177.248 175.328 0.084 0.000 1.040 121 H CA -0.164 55.872 56.048 -0.021 0.000 1.165 121 H CB -0.157 29.446 29.762 -0.265 0.000 1.462 121 H HN 0.559 nan 8.280 nan 0.000 0.555 122 E N 0.979 121.286 120.200 0.177 0.000 2.058 122 E HA -0.224 4.121 4.350 -0.008 0.000 0.194 122 E C 1.429 178.086 176.600 0.094 0.000 0.997 122 E CA 0.991 57.465 56.400 0.123 0.000 0.801 122 E CB 0.487 30.233 29.700 0.076 0.000 0.746 122 E HN 0.187 nan 8.360 nan 0.000 0.450 123 Q N -0.094 119.764 119.800 0.097 0.000 2.030 123 Q HA -0.206 4.129 4.340 -0.008 0.000 0.204 123 Q C 1.991 178.045 176.000 0.090 0.000 0.986 123 Q CA 2.118 57.967 55.803 0.077 0.000 0.843 123 Q CB -0.729 28.055 28.738 0.076 0.000 0.904 123 Q HN 0.442 nan 8.270 nan 0.000 0.420 124 H N -0.258 118.830 119.070 0.030 0.000 2.289 124 H HA -0.087 4.465 4.556 -0.007 0.000 0.296 124 H C 1.717 177.043 175.328 -0.002 0.000 1.091 124 H CA 1.975 58.025 56.048 0.002 0.000 1.274 124 H CB -0.320 29.427 29.762 -0.025 0.000 1.364 124 H HN 0.218 nan 8.280 nan 0.000 0.490 125 L N -0.382 120.810 121.223 -0.051 0.000 2.083 125 L HA -0.152 4.183 4.340 -0.008 0.000 0.209 125 L C 2.721 179.543 176.870 -0.081 0.000 1.083 125 L CA 1.034 55.817 54.840 -0.095 0.000 0.752 125 L CB -0.390 41.688 42.059 0.032 0.000 0.899 125 L HN 0.247 nan 8.230 nan 0.000 0.433 126 R N 0.703 121.179 120.500 -0.040 0.000 2.096 126 R HA -0.121 4.215 4.340 -0.008 0.000 0.235 126 R C 2.178 178.430 176.300 -0.079 0.000 1.127 126 R CA 1.153 57.226 56.100 -0.045 0.000 0.968 126 R CB -0.359 29.926 30.300 -0.024 0.000 0.861 126 R HN 0.443 nan 8.270 nan 0.000 0.440 127 K N 0.067 120.412 120.400 -0.091 0.000 2.057 127 K HA -0.010 4.305 4.320 -0.008 0.000 0.206 127 K C 2.202 178.725 176.600 -0.128 0.000 1.050 127 K CA 1.448 57.676 56.287 -0.098 0.000 0.935 127 K CB 0.007 32.464 32.500 -0.072 0.000 0.715 127 K HN 0.029 nan 8.250 nan 0.000 0.439 128 S N 1.172 116.764 115.700 -0.180 0.000 2.383 128 S HA -0.157 4.308 4.470 -0.008 0.000 0.227 128 S C 1.904 176.445 174.600 -0.098 0.000 1.026 128 S CA 1.041 59.149 58.200 -0.154 0.000 0.981 128 S CB -0.086 62.990 63.200 -0.206 0.000 0.818 128 S HN 0.366 nan 8.310 nan 0.000 0.472 129 E N 1.434 121.585 120.200 -0.081 0.000 2.110 129 E HA -0.150 4.195 4.350 -0.008 0.000 0.193 129 E C 2.100 178.587 176.600 -0.189 0.000 0.988 129 E CA 0.988 57.362 56.400 -0.043 0.000 0.804 129 E CB -0.226 29.476 29.700 0.004 0.000 0.745 129 E HN 0.479 nan 8.360 nan 0.000 0.458 130 A N 0.809 123.513 122.820 -0.193 0.000 1.877 130 A HA -0.254 4.061 4.320 -0.008 0.000 0.216 130 A C 2.147 179.609 177.584 -0.203 0.000 1.186 130 A CA 1.761 53.656 52.037 -0.237 0.000 0.620 130 A CB -0.692 18.209 19.000 -0.166 0.000 0.822 130 A HN 0.302 nan 8.150 nan 0.000 0.443 131 Q N 0.001 119.720 119.800 -0.135 0.000 2.096 131 Q HA -0.097 4.238 4.340 -0.008 0.000 0.204 131 Q C 2.017 177.964 176.000 -0.087 0.000 0.982 131 Q CA 2.360 58.105 55.803 -0.097 0.000 0.850 131 Q CB -0.663 28.033 28.738 -0.070 0.000 0.901 131 Q HN 0.568 nan 8.270 nan 0.000 0.422 132 A N 0.252 123.029 122.820 -0.072 0.000 1.969 132 A HA -0.166 4.149 4.320 -0.008 0.000 0.218 132 A C 1.952 179.528 177.584 -0.013 0.000 1.169 132 A CA 1.461 53.507 52.037 0.015 0.000 0.635 132 A CB -0.374 18.706 19.000 0.133 0.000 0.810 132 A HN 0.324 nan 8.150 nan 0.000 0.445 133 K N -0.314 119.888 120.400 -0.330 0.000 2.025 133 K HA -0.136 4.179 4.320 -0.008 0.000 0.207 133 K C 2.163 178.643 176.600 -0.200 0.000 1.049 133 K CA 1.517 57.488 56.287 -0.528 0.000 0.933 133 K CB -0.196 31.791 32.500 -0.856 0.000 0.714 133 K HN 0.501 nan 8.250 nan 0.000 0.438 134 K N 1.704 122.000 120.400 -0.173 0.000 2.103 134 K HA -0.169 4.146 4.320 -0.008 0.000 0.207 134 K C 1.305 177.875 176.600 -0.051 0.000 1.048 134 K CA 1.537 57.763 56.287 -0.102 0.000 0.930 134 K CB 0.126 32.570 32.500 -0.093 0.000 0.716 134 K HN 0.157 nan 8.250 nan 0.000 0.444 135 E N 0.279 120.459 120.200 -0.034 0.000 2.489 135 E HA -0.028 4.318 4.350 -0.008 0.000 0.193 135 E C -0.468 176.144 176.600 0.021 0.000 1.057 135 E CA 0.002 56.399 56.400 -0.005 0.000 0.866 135 E CB 0.329 30.028 29.700 -0.001 0.000 0.916 135 E HN 0.109 nan 8.360 nan 0.000 0.500 136 K N 0.520 120.944 120.400 0.040 0.000 3.077 136 K HA -0.190 4.125 4.320 -0.008 0.000 0.264 136 K C -0.749 175.897 176.600 0.077 0.000 1.008 136 K CA 0.473 56.809 56.287 0.081 0.000 0.740 136 K CB -1.879 30.651 32.500 0.050 0.000 1.273 136 K HN 0.209 nan 8.250 nan 0.000 0.477 137 L N 0.603 121.880 121.223 0.090 0.000 2.331 137 L HA 0.188 4.523 4.340 -0.008 0.000 0.278 137 L C 1.583 178.381 176.870 -0.120 0.000 1.106 137 L CA -0.461 54.384 54.840 0.008 0.000 0.824 137 L CB 0.656 42.718 42.059 0.005 0.000 1.142 137 L HN 0.395 nan 8.230 nan 0.000 0.443 138 N N 2.278 120.850 118.700 -0.214 0.000 1.973 138 N HA -0.390 4.345 4.740 -0.008 0.000 0.147 138 N C 1.316 176.326 175.510 -0.833 0.000 0.310 138 N CA 2.624 55.315 53.050 -0.598 0.000 1.408 138 N CB -0.613 37.401 38.487 -0.788 0.000 1.306 138 N HN 0.611 nan 8.380 nan 0.000 0.413 139 I N 0.009 119.986 120.570 -0.989 0.000 2.335 139 I HA -0.192 3.973 4.170 -0.008 0.000 0.251 139 I C 1.019 176.723 176.117 -0.689 0.000 1.129 139 I CA 1.336 62.082 61.300 -0.923 0.000 1.402 139 I CB -0.266 37.080 38.000 -1.090 0.000 1.069 139 I HN 0.363 nan 8.210 nan 0.000 0.424 140 W N 1.135 122.320 121.300 -0.192 0.000 2.987 140 W HA 0.194 4.851 4.660 -0.005 0.000 0.441 140 W C 0.942 177.412 176.519 -0.081 0.000 0.853 140 W CA -0.587 56.690 57.345 -0.113 0.000 2.222 140 W CB -0.028 29.370 29.460 -0.103 0.000 1.139 140 W HN -0.004 nan 8.180 nan 0.000 0.819 141 S N 0.000 115.742 115.700 0.070 0.000 2.498 141 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 141 S CA 0.000 58.240 58.200 0.067 0.000 1.107 141 S CB 0.000 63.226 63.200 0.043 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517