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 1xxd_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.049 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 17 V N 6.143 126.092 119.914 0.058 0.000 2.498 17 V HA 0.740 4.861 4.120 0.001 0.000 0.279 17 V C 1.214 177.339 176.094 0.051 0.000 1.048 17 V CA 1.331 63.665 62.300 0.056 0.000 0.967 17 V CB 1.168 33.028 31.823 0.061 0.000 0.988 17 V HN 1.293 nan 8.190 nan 0.000 0.473 18 G N 3.873 112.698 108.800 0.041 0.000 2.179 18 G HA2 -0.145 3.816 3.960 0.001 0.000 0.257 18 G HA3 -0.145 3.816 3.960 0.001 0.000 0.257 18 G C 0.514 175.444 174.900 0.050 0.000 1.010 18 G CA 0.396 45.517 45.100 0.036 0.000 0.736 18 G HN 1.697 nan 8.290 nan 0.000 0.513 19 G N -1.761 107.071 108.800 0.054 0.000 2.552 19 G HA2 0.745 4.705 3.960 0.001 0.000 0.318 19 G HA3 0.745 4.705 3.960 0.001 0.000 0.318 19 G C -0.234 174.710 174.900 0.073 0.000 1.240 19 G CA 0.357 45.501 45.100 0.073 0.000 1.002 19 G HN 0.502 nan 8.290 nan 0.000 0.493 20 T N -0.414 114.200 114.554 0.101 0.000 2.942 20 T HA 0.607 4.957 4.350 0.001 0.000 0.289 20 T C 0.226 174.964 174.700 0.064 0.000 1.044 20 T CA 0.017 62.170 62.100 0.089 0.000 1.023 20 T CB 1.623 70.567 68.868 0.126 0.000 1.123 20 T HN 0.827 nan 8.240 nan 0.000 0.512 21 A N 2.180 125.029 122.820 0.048 0.000 2.404 21 A HA 0.540 4.861 4.320 0.001 0.000 0.273 21 A C 0.745 178.351 177.584 0.038 0.000 1.144 21 A CA -0.551 51.505 52.037 0.031 0.000 0.806 21 A CB -0.352 18.667 19.000 0.032 0.000 1.080 21 A HN 0.828 nan 8.150 nan 0.000 0.509 22 S N 1.895 117.619 115.700 0.041 0.000 2.652 22 S HA 0.628 5.099 4.470 0.001 0.000 0.270 22 S C 0.140 174.732 174.600 -0.012 0.000 1.243 22 S CA -0.559 57.676 58.200 0.058 0.000 0.999 22 S CB 1.458 64.815 63.200 0.261 0.000 0.973 22 S HN 1.230 nan 8.310 nan 0.000 0.544 23 V N 0.708 120.568 119.914 -0.091 0.000 3.096 23 V HA 0.534 4.654 4.120 0.001 0.000 0.319 23 V C 0.392 176.410 176.094 -0.126 0.000 1.103 23 V CA -1.593 60.655 62.300 -0.087 0.000 1.016 23 V CB 1.748 33.517 31.823 -0.091 0.000 1.090 23 V HN 1.072 nan 8.190 nan 0.000 0.449 24 R N 1.849 122.302 120.500 -0.078 0.000 2.619 24 R HA 0.205 4.546 4.340 0.001 0.000 0.268 24 R C 1.088 177.299 176.300 -0.148 0.000 0.990 24 R CA 1.424 57.478 56.100 -0.077 0.000 1.092 24 R CB -0.143 30.133 30.300 -0.039 0.000 0.935 24 R HN 1.580 nan 8.270 nan 0.000 0.415 25 G N 2.502 111.202 108.800 -0.165 0.000 2.253 25 G HA2 -0.338 3.623 3.960 0.001 0.000 0.251 25 G HA3 -0.338 3.623 3.960 0.001 0.000 0.251 25 G C 0.027 174.680 174.900 -0.410 0.000 0.998 25 G CA 0.495 45.463 45.100 -0.219 0.000 0.621 25 G HN 0.676 nan 8.290 nan 0.000 0.524 26 E N -0.160 119.704 120.200 -0.561 0.000 2.115 26 E HA 0.434 4.785 4.350 0.001 0.000 0.282 26 E C 0.289 176.185 176.600 -1.172 0.000 0.987 26 E CA -0.822 54.904 56.400 -1.123 0.000 0.797 26 E CB -0.012 29.008 29.700 -1.133 0.000 1.086 26 E HN 0.495 nan 8.360 nan 0.000 0.397 27 W N 3.692 124.360 121.300 -1.054 0.000 3.770 27 W HA -0.144 4.516 4.660 0.001 0.000 0.365 27 W C -1.732 174.070 176.519 -1.195 0.000 1.411 27 W CA -0.153 56.215 57.345 -1.628 0.000 0.724 27 W CB -1.480 27.347 29.460 -1.054 0.000 2.543 27 W HN 0.634 nan 8.180 nan 0.000 1.240 28 P HA -0.183 nan 4.420 nan 0.000 0.234 28 P C 0.948 178.263 177.300 0.026 0.000 1.162 28 P CA 2.112 65.097 63.100 -0.193 0.000 0.759 28 P CB -0.378 31.287 31.700 -0.058 0.000 0.813 29 W N -1.188 120.145 121.300 0.055 0.000 3.177 29 W HA 0.415 5.075 4.660 0.001 0.000 0.309 29 W C 0.588 177.164 176.519 0.094 0.000 1.224 29 W CA -0.524 56.858 57.345 0.063 0.000 1.718 29 W CB -1.043 28.442 29.460 0.041 0.000 1.078 29 W HN -0.192 nan 8.180 nan 0.000 0.618 30 Q N 3.266 123.027 119.800 -0.065 0.000 2.297 30 Q HA 0.357 4.697 4.340 0.001 0.000 0.267 30 Q C -0.326 175.798 176.000 0.206 0.000 1.006 30 Q CA -0.245 55.580 55.803 0.036 0.000 0.896 30 Q CB 1.109 29.755 28.738 -0.153 0.000 1.186 30 Q HN 0.268 nan 8.270 nan 0.000 0.392 31 V N 0.741 120.826 119.914 0.285 0.000 3.040 31 V HA 0.831 4.952 4.120 0.001 0.000 0.312 31 V C -0.547 175.801 176.094 0.425 0.000 1.115 31 V CA -0.666 61.830 62.300 0.327 0.000 0.998 31 V CB 2.029 33.983 31.823 0.219 0.000 1.042 31 V HN 0.737 nan 8.190 nan 0.000 0.433 32 T N 2.888 117.665 114.554 0.372 0.000 2.823 32 T HA 0.651 5.001 4.350 0.001 0.000 0.279 32 T C -1.075 173.805 174.700 0.300 0.000 0.998 32 T CA -0.417 61.910 62.100 0.378 0.000 0.994 32 T CB 1.089 70.062 68.868 0.175 0.000 0.960 32 T HN 1.085 nan 8.240 nan 0.000 0.448 33 L N 6.276 127.629 121.223 0.216 0.000 2.277 33 L HA 0.540 4.881 4.340 0.001 0.000 0.284 33 L C -0.724 176.217 176.870 0.117 0.000 1.028 33 L CA -0.166 54.749 54.840 0.126 0.000 0.835 33 L CB 0.096 42.168 42.059 0.022 0.000 1.215 33 L HN 0.715 nan 8.230 nan 0.000 0.425 34 H N 1.974 121.031 119.070 -0.022 0.000 2.517 34 H HA 0.687 5.243 4.556 0.001 0.000 0.346 34 H C -0.317 174.961 175.328 -0.083 0.000 1.222 34 H CA -0.552 55.454 56.048 -0.070 0.000 1.314 34 H CB 1.609 31.351 29.762 -0.032 0.000 1.609 34 H HN 0.575 nan 8.280 nan 0.000 0.571 35 T N 0.140 114.702 114.554 0.015 0.000 2.893 35 T HA 0.355 4.705 4.350 0.001 0.000 0.293 35 T C -0.714 173.972 174.700 -0.023 0.000 1.027 35 T CA -0.863 61.223 62.100 -0.025 0.000 0.988 35 T CB 0.356 69.192 68.868 -0.052 0.000 1.043 35 T HN 0.700 nan 8.240 nan 0.000 0.461 36 T N 3.178 117.715 114.554 -0.029 0.000 3.355 36 T HA 0.544 4.895 4.350 0.001 0.000 0.376 36 T C 0.204 174.894 174.700 -0.017 0.000 1.683 36 T CA -0.775 61.311 62.100 -0.024 0.000 1.269 36 T CB -0.672 68.177 68.868 -0.031 0.000 1.158 36 T HN 1.094 nan 8.240 nan 0.000 0.703 37 R N -0.876 119.528 120.500 -0.159 0.000 3.829 37 R HA -0.229 4.112 4.340 0.001 0.000 0.511 37 R C -0.996 174.988 176.300 -0.527 0.000 0.243 37 R CA -0.256 55.684 56.100 -0.268 0.000 1.594 37 R CB -1.501 28.717 30.300 -0.136 0.000 1.067 37 R HN 0.738 nan 8.270 nan 0.000 0.536 38 H N 0.966 119.651 119.070 -0.641 0.000 2.819 38 H HA 0.293 4.849 4.556 0.001 0.000 0.303 38 H C 0.686 175.872 175.328 -0.236 0.000 1.058 38 H CA 0.128 55.816 56.048 -0.600 0.000 1.471 38 H CB 0.991 30.536 29.762 -0.361 0.000 1.480 38 H HN 0.478 nan 8.280 nan 0.000 0.517 39 L N 4.167 124.988 121.223 -0.670 0.000 2.194 39 L HA 0.282 4.623 4.340 0.001 0.000 0.197 39 L C -0.031 176.517 176.870 -0.537 0.000 1.106 39 L CA 1.019 55.596 54.840 -0.438 0.000 0.785 39 L CB 0.141 42.052 42.059 -0.248 0.000 0.960 39 L HN 0.681 nan 8.230 nan 0.000 0.465 40 c N -1.415 116.842 118.600 -0.571 0.000 3.236 40 c HA 0.790 5.361 4.570 0.001 0.000 0.312 40 c C 0.298 174.374 174.090 -0.023 0.000 1.374 40 c CA -0.639 55.545 56.329 -0.242 0.000 1.455 40 c CB 1.059 43.487 42.510 -0.137 0.000 1.834 40 c HN 0.596 nan 8.230 nan 0.000 0.460 41 G N -0.244 108.689 108.800 0.222 0.000 2.434 41 G HA2 0.744 4.705 3.960 0.001 0.000 0.330 41 G HA3 0.744 4.705 3.960 0.001 0.000 0.330 41 G C -0.427 174.595 174.900 0.203 0.000 1.155 41 G CA 0.148 45.456 45.100 0.347 0.000 0.917 41 G HN 1.260 nan 8.290 nan 0.000 0.493 42 G N -1.181 107.751 108.800 0.220 0.000 2.721 42 G HA2 0.597 4.557 3.960 0.001 0.000 0.296 42 G HA3 0.597 4.557 3.960 0.001 0.000 0.296 42 G C -1.273 173.748 174.900 0.202 0.000 1.383 42 G CA -0.359 44.845 45.100 0.172 0.000 0.788 42 G HN 0.819 nan 8.290 nan 0.000 0.500 43 S N -0.821 114.997 115.700 0.196 0.000 2.536 43 S HA 0.546 5.016 4.470 0.001 0.000 0.287 43 S C -0.484 174.241 174.600 0.208 0.000 1.101 43 S CA -0.414 57.937 58.200 0.251 0.000 0.950 43 S CB 1.476 64.832 63.200 0.261 0.000 1.056 43 S HN 0.501 nan 8.310 nan 0.000 0.481 44 I N 3.799 124.513 120.570 0.240 0.000 2.337 44 I HA 0.278 4.448 4.170 0.001 0.000 0.291 44 I C 0.933 177.148 176.117 0.164 0.000 1.046 44 I CA 0.015 61.431 61.300 0.193 0.000 1.324 44 I CB 0.420 38.547 38.000 0.212 0.000 1.409 44 I HN 0.710 nan 8.210 nan 0.000 0.494 45 I N 2.150 122.810 120.570 0.150 0.000 4.227 45 I HA 0.560 4.731 4.170 0.001 0.000 0.334 45 I C 0.630 176.822 176.117 0.124 0.000 1.341 45 I CA -0.164 61.189 61.300 0.089 0.000 1.123 45 I CB 0.682 38.726 38.000 0.073 0.000 1.097 45 I HN 0.503 nan 8.210 nan 0.000 0.399 46 G N 1.627 110.563 108.800 0.227 0.000 2.690 46 G HA2 0.215 4.176 3.960 0.001 0.000 0.291 46 G HA3 0.215 4.176 3.960 0.001 0.000 0.291 46 G C 0.007 175.115 174.900 0.346 0.000 1.403 46 G CA -0.251 45.029 45.100 0.300 0.000 0.864 46 G HN 0.121 nan 8.290 nan 0.000 0.480 47 N N -0.609 118.279 118.700 0.313 0.000 2.573 47 N HA -0.071 4.669 4.740 0.001 0.000 0.187 47 N C 0.601 176.092 175.510 -0.031 0.000 1.107 47 N CA 0.841 53.913 53.050 0.035 0.000 0.918 47 N CB 0.400 38.817 38.487 -0.117 0.000 0.966 47 N HN 0.712 nan 8.380 nan 0.000 0.448 52 I N 3.790 124.477 120.570 0.195 0.000 2.474 52 I HA 0.453 4.624 4.170 0.001 0.000 0.294 52 I C -0.632 175.590 176.117 0.175 0.000 1.005 52 I CA -1.252 60.138 61.300 0.150 0.000 1.113 52 I CB 1.386 39.437 38.000 0.085 0.000 1.289 52 I HN 0.359 nan 8.210 nan 0.000 0.436 53 L N 5.325 126.646 121.223 0.164 0.000 2.295 53 L HA 0.713 5.053 4.340 0.001 0.000 0.285 53 L C 0.029 176.970 176.870 0.118 0.000 1.035 53 L CA 0.596 55.529 54.840 0.155 0.000 0.806 53 L CB 1.538 43.686 42.059 0.148 0.000 1.214 53 L HN 0.810 nan 8.230 nan 0.000 0.426 54 T N 2.820 117.427 114.554 0.088 0.000 2.671 54 T HA 0.788 5.138 4.350 0.001 0.000 0.300 54 T C -1.118 173.573 174.700 -0.015 0.000 1.238 54 T CA -0.050 62.077 62.100 0.044 0.000 1.020 54 T CB 1.146 70.033 68.868 0.031 0.000 1.503 54 T HN 0.821 nan 8.240 nan 0.000 0.497 55 A N 0.516 123.299 122.820 -0.062 0.000 2.407 55 A HA 0.669 4.990 4.320 0.001 0.000 0.248 55 A C 1.436 178.883 177.584 -0.228 0.000 1.082 55 A CA 0.405 52.369 52.037 -0.123 0.000 0.785 55 A CB -0.015 18.900 19.000 -0.142 0.000 1.020 55 A HN 1.138 nan 8.150 nan 0.000 0.489 56 A N 1.062 123.699 122.820 -0.305 0.000 1.930 56 A HA -0.047 4.274 4.320 0.001 0.000 0.215 56 A C 1.668 179.053 177.584 -0.333 0.000 1.176 56 A CA 1.367 53.137 52.037 -0.444 0.000 0.632 56 A CB -0.816 17.576 19.000 -1.014 0.000 0.819 56 A HN 1.070 nan 8.150 nan 0.000 0.445 57 H N -1.591 117.324 119.070 -0.258 0.000 2.568 57 H HA 0.028 4.585 4.556 0.001 0.000 0.275 57 H C 0.313 175.639 175.328 -0.003 0.000 1.028 57 H CA 0.699 56.747 56.048 0.001 0.000 1.173 57 H CB -1.168 28.645 29.762 0.084 0.000 1.335 57 H HN 0.295 nan 8.280 nan 0.000 0.614 58 c N 2.468 120.784 118.600 -0.474 0.000 3.093 58 c HA 0.367 4.938 4.570 0.001 0.000 0.515 58 c C 0.075 174.076 174.090 -0.149 0.000 1.253 58 c CA -0.172 55.946 56.329 -0.352 0.000 1.476 58 c CB -2.281 40.043 42.510 -0.310 0.000 1.873 58 c HN 0.499 nan 8.230 nan 0.000 0.632 59 V N 0.845 120.767 119.914 0.013 0.000 2.565 59 V HA -0.066 4.055 4.120 0.001 0.000 0.337 59 V C 0.446 176.549 176.094 0.014 0.000 1.654 59 V CA -0.383 61.922 62.300 0.008 0.000 1.372 59 V CB -0.382 31.442 31.823 0.002 0.000 1.853 59 V HN 0.619 nan 8.190 nan 0.000 0.512 60 E N 1.950 122.157 120.200 0.011 0.000 2.042 60 E HA 0.112 4.463 4.350 0.001 0.000 0.189 60 E C 0.808 177.416 176.600 0.013 0.000 0.974 60 E CA 1.232 57.640 56.400 0.013 0.000 0.806 60 E CB 0.384 30.090 29.700 0.010 0.000 0.769 60 E HN 0.886 nan 8.360 nan 0.000 0.451 61 S N -0.293 115.413 115.700 0.010 0.000 2.595 61 S HA 0.302 4.773 4.470 0.001 0.000 0.281 61 S C -2.440 172.164 174.600 0.007 0.000 1.117 61 S CA -1.396 56.810 58.200 0.010 0.000 0.873 61 S CB 2.192 65.397 63.200 0.009 0.000 1.108 61 S HN -0.203 nan 8.310 nan 0.000 0.477 62 P HA 0.159 nan 4.420 nan 0.000 0.245 62 P C 0.559 177.863 177.300 0.008 0.000 1.212 62 P CA 0.292 63.395 63.100 0.005 0.000 0.774 62 P CB 0.052 31.754 31.700 0.004 0.000 0.999 63 K N 0.581 120.987 120.400 0.010 0.000 2.504 63 K HA 0.038 4.359 4.320 0.001 0.000 0.195 63 K C 1.686 178.292 176.600 0.010 0.000 1.036 63 K CA 0.588 56.885 56.287 0.017 0.000 0.984 63 K CB -0.524 31.986 32.500 0.017 0.000 0.788 63 K HN 0.443 nan 8.250 nan 0.000 0.488 64 I N -2.666 117.903 120.570 -0.002 0.000 3.941 64 I HA 0.230 4.401 4.170 0.001 0.000 0.335 64 I C -0.162 175.935 176.117 -0.032 0.000 1.402 64 I CA -0.296 60.995 61.300 -0.015 0.000 1.112 64 I CB 0.124 38.118 38.000 -0.011 0.000 1.043 64 I HN -0.217 nan 8.210 nan 0.000 0.395 65 L N 1.381 122.583 121.223 -0.035 0.000 2.333 65 L HA 0.663 5.004 4.340 0.001 0.000 0.269 65 L C -0.325 176.479 176.870 -0.110 0.000 1.010 65 L CA -0.756 54.056 54.840 -0.047 0.000 0.818 65 L CB 1.986 44.033 42.059 -0.020 0.000 1.306 65 L HN 0.127 nan 8.230 nan 0.000 0.430 66 R N 1.134 121.553 120.500 -0.135 0.000 2.512 66 R HA 0.471 4.811 4.340 0.001 0.000 0.291 66 R C -1.565 174.668 176.300 -0.112 0.000 1.097 66 R CA -0.534 55.363 56.100 -0.339 0.000 0.940 66 R CB 2.409 32.249 30.300 -0.766 0.000 1.198 66 R HN 0.256 nan 8.270 nan 0.000 0.429 67 V N 4.726 124.610 119.914 -0.051 0.000 2.364 67 V HA 0.316 4.436 4.120 0.001 0.000 0.272 67 V C -0.741 175.378 176.094 0.042 0.000 1.036 67 V CA -0.409 61.938 62.300 0.078 0.000 0.880 67 V CB 0.524 32.418 31.823 0.118 0.000 0.991 67 V HN 0.550 nan 8.190 nan 0.000 0.460 68 Y N 2.857 123.218 120.300 0.101 0.000 2.360 68 Y HA 0.606 5.156 4.550 0.001 0.000 0.337 68 Y C 0.693 176.701 175.900 0.181 0.000 1.039 68 Y CA -0.448 57.728 58.100 0.126 0.000 1.109 68 Y CB 2.060 40.460 38.460 -0.100 0.000 1.201 68 Y HN 0.678 nan 8.280 nan 0.000 0.458 69 S N 0.007 115.927 115.700 0.367 0.000 2.568 69 S HA 0.662 5.133 4.470 0.001 0.000 0.293 69 S C 0.382 175.134 174.600 0.254 0.000 1.089 69 S CA -0.543 57.828 58.200 0.284 0.000 0.945 69 S CB 1.625 64.966 63.200 0.235 0.000 1.077 69 S HN 1.453 nan 8.310 nan 0.000 0.485 70 G N 0.896 109.819 108.800 0.204 0.000 2.273 70 G HA2 -0.167 3.793 3.960 0.001 0.000 0.280 70 G HA3 -0.167 3.793 3.960 0.001 0.000 0.280 70 G C -0.317 174.681 174.900 0.164 0.000 1.047 70 G CA 0.169 45.364 45.100 0.159 0.000 0.869 70 G HN 0.680 nan 8.290 nan 0.000 0.502 71 I N -0.518 120.178 120.570 0.211 0.000 2.441 71 I HA 0.486 4.657 4.170 0.001 0.000 0.295 71 I C 0.958 177.264 176.117 0.315 0.000 0.994 71 I CA -1.144 60.269 61.300 0.189 0.000 1.144 71 I CB 1.491 39.552 38.000 0.101 0.000 1.314 71 I HN 0.092 nan 8.210 nan 0.000 0.445 72 L N 6.420 127.794 121.223 0.251 0.000 2.435 72 L HA 0.349 4.690 4.340 0.001 0.000 0.195 72 L C 0.307 177.428 176.870 0.417 0.000 1.072 72 L CA 1.129 56.165 54.840 0.326 0.000 0.833 72 L CB 0.060 42.215 42.059 0.161 0.000 1.081 72 L HN 0.588 nan 8.230 nan 0.000 0.485 73 N N -0.107 118.707 118.700 0.190 0.000 2.446 73 N HA 0.145 4.885 4.740 0.001 0.000 0.265 73 N C 0.168 175.633 175.510 -0.076 0.000 0.975 73 N CA -0.551 52.566 53.050 0.111 0.000 0.928 73 N CB 1.335 39.868 38.487 0.077 0.000 1.160 73 N HN 0.075 nan 8.380 nan 0.000 0.495 74 Q N 1.478 121.131 119.800 -0.246 0.000 2.224 74 Q HA -0.318 4.022 4.340 0.001 0.000 0.213 74 Q C 1.928 177.823 176.000 -0.175 0.000 0.998 74 Q CA 1.960 57.572 55.803 -0.320 0.000 0.895 74 Q CB -0.539 28.007 28.738 -0.320 0.000 0.926 74 Q HN 0.826 nan 8.270 nan 0.000 0.417 75 A N 1.281 124.040 122.820 -0.100 0.000 1.859 75 A HA -0.282 4.039 4.320 0.001 0.000 0.217 75 A C 1.950 179.490 177.584 -0.073 0.000 1.198 75 A CA 1.984 53.981 52.037 -0.067 0.000 0.629 75 A CB -0.756 18.225 19.000 -0.031 0.000 0.830 75 A HN 0.542 nan 8.150 nan 0.000 0.446 76 E N -0.345 119.820 120.200 -0.058 0.000 2.233 76 E HA -0.230 4.121 4.350 0.001 0.000 0.210 76 E C 0.130 176.689 176.600 -0.068 0.000 1.046 76 E CA 1.023 57.398 56.400 -0.042 0.000 0.844 76 E CB -0.664 29.025 29.700 -0.018 0.000 0.741 76 E HN 0.720 nan 8.360 nan 0.000 0.465 77 I N 2.354 122.829 120.570 -0.158 0.000 2.460 77 I HA -0.044 4.126 4.170 0.001 0.000 0.297 77 I C 0.838 176.862 176.117 -0.156 0.000 1.139 77 I CA 0.381 61.523 61.300 -0.263 0.000 1.340 77 I CB 0.036 37.640 38.000 -0.660 0.000 1.444 77 I HN 0.039 nan 8.210 nan 0.000 0.557 78 K N 4.411 124.779 120.400 -0.054 0.000 2.617 78 K HA 0.202 4.522 4.320 0.001 0.000 0.298 78 K C 1.207 177.819 176.600 0.019 0.000 0.984 78 K CA -0.694 55.582 56.287 -0.018 0.000 1.299 78 K CB 0.546 33.047 32.500 0.001 0.000 1.608 78 K HN 0.451 nan 8.250 nan 0.000 0.730 79 E N 1.307 121.527 120.200 0.035 0.000 2.276 79 E HA -0.073 4.278 4.350 0.001 0.000 0.193 79 E C -0.690 175.958 176.600 0.080 0.000 0.983 79 E CA 0.405 56.840 56.400 0.059 0.000 0.861 79 E CB 0.325 30.047 29.700 0.036 0.000 0.817 79 E HN 0.450 nan 8.360 nan 0.000 0.485 80 D N 2.245 122.680 120.400 0.058 0.000 2.485 80 D HA 0.093 4.734 4.640 0.001 0.000 0.221 80 D C -0.542 175.791 176.300 0.054 0.000 1.112 80 D CA -0.238 53.789 54.000 0.044 0.000 0.911 80 D CB 0.988 41.800 40.800 0.021 0.000 1.019 80 D HN -0.006 nan 8.370 nan 0.000 0.516 81 S N 0.917 116.622 115.700 0.008 0.000 2.536 81 S HA 0.803 5.273 4.470 0.001 0.000 0.287 81 S C -0.669 173.777 174.600 -0.256 0.000 1.101 81 S CA -0.899 57.179 58.200 -0.203 0.000 0.950 81 S CB 1.703 64.738 63.200 -0.275 0.000 1.056 81 S HN 0.405 nan 8.310 nan 0.000 0.481 82 F N -0.605 119.037 119.950 -0.513 0.000 2.692 82 F HA 0.871 5.399 4.527 0.001 0.000 0.320 82 F C -1.889 173.480 175.800 -0.719 0.000 1.123 82 F CA -2.064 55.479 58.000 -0.761 0.000 0.961 82 F CB 0.486 38.795 39.000 -1.151 0.000 1.383 82 F HN 0.475 nan 8.300 nan 0.000 0.483 83 F N 1.009 120.966 119.950 0.011 0.000 2.399 83 F HA 0.697 5.225 4.527 0.001 0.000 0.334 83 F C 0.883 176.804 175.800 0.201 0.000 1.097 83 F CA -0.613 57.384 58.000 -0.005 0.000 1.076 83 F CB 1.627 40.602 39.000 -0.043 0.000 1.162 83 F HN 0.808 nan 8.300 nan 0.000 0.495 84 G N 0.989 109.932 108.800 0.237 0.000 2.412 84 G HA2 0.537 4.497 3.960 0.001 0.000 0.318 84 G HA3 0.537 4.497 3.960 0.001 0.000 0.318 84 G C -1.295 173.667 174.900 0.104 0.000 1.146 84 G CA -0.687 44.547 45.100 0.222 0.000 0.882 84 G HN 0.471 nan 8.290 nan 0.000 0.501 85 V N 1.472 121.423 119.914 0.062 0.000 2.406 85 V HA 0.186 4.307 4.120 0.001 0.000 0.272 85 V C 1.141 177.225 176.094 -0.018 0.000 1.043 85 V CA -0.221 62.082 62.300 0.005 0.000 0.915 85 V CB 1.135 32.960 31.823 0.003 0.000 0.988 85 V HN 0.989 nan 8.190 nan 0.000 0.466 86 Q N 3.544 123.307 119.800 -0.062 0.000 2.134 86 Q HA 0.119 4.460 4.340 0.001 0.000 0.195 86 Q C 0.652 176.618 176.000 -0.057 0.000 0.958 86 Q CA 0.902 56.665 55.803 -0.067 0.000 0.840 86 Q CB 0.592 29.262 28.738 -0.113 0.000 0.918 86 Q HN 0.845 nan 8.270 nan 0.000 0.467 87 E N -0.107 120.048 120.200 -0.076 0.000 2.321 87 E HA 0.330 4.681 4.350 0.001 0.000 0.278 87 E C -1.530 175.064 176.600 -0.009 0.000 0.902 87 E CA -0.403 55.977 56.400 -0.034 0.000 0.758 87 E CB 1.538 31.220 29.700 -0.029 0.000 1.213 87 E HN 0.214 nan 8.360 nan 0.000 0.426 88 I N 5.985 126.571 120.570 0.026 0.000 2.310 88 I HA 0.286 4.456 4.170 0.001 0.000 0.287 88 I C -0.357 175.816 176.117 0.094 0.000 1.073 88 I CA -0.439 60.892 61.300 0.053 0.000 1.216 88 I CB 0.564 38.590 38.000 0.044 0.000 1.415 88 I HN 0.448 nan 8.210 nan 0.000 0.480 89 I N 7.385 128.036 120.570 0.137 0.000 2.301 89 I HA 0.331 4.501 4.170 0.001 0.000 0.292 89 I C 0.003 176.285 176.117 0.276 0.000 1.046 89 I CA -0.093 61.322 61.300 0.192 0.000 1.282 89 I CB 0.596 38.710 38.000 0.190 0.000 1.409 89 I HN 0.381 nan 8.210 nan 0.000 0.484 90 I N 5.394 126.123 120.570 0.266 0.000 2.441 90 I HA 0.195 4.365 4.170 0.001 0.000 0.295 90 I C 0.154 176.490 176.117 0.365 0.000 0.994 90 I CA -0.915 60.550 61.300 0.275 0.000 1.144 90 I CB 1.484 39.593 38.000 0.182 0.000 1.314 90 I HN 0.511 nan 8.210 nan 0.000 0.445 91 H N 5.490 124.687 119.070 0.211 0.000 3.157 91 H HA -0.077 4.479 4.556 0.001 0.000 0.299 91 H C 0.769 176.189 175.328 0.153 0.000 0.961 91 H CA 0.664 56.765 56.048 0.089 0.000 1.428 91 H CB 0.472 30.053 29.762 -0.302 0.000 1.459 91 H HN 0.469 nan 8.280 nan 0.000 0.566 92 D N 3.941 124.325 120.400 -0.026 0.000 2.354 92 D HA -0.156 4.484 4.640 0.001 0.000 0.216 92 D C 0.968 177.262 176.300 -0.011 0.000 0.970 92 D CA 1.044 55.048 54.000 0.007 0.000 0.905 92 D CB 0.300 41.090 40.800 -0.017 0.000 0.903 92 D HN 0.732 nan 8.370 nan 0.000 0.508 93 Q N -0.522 119.294 119.800 0.028 0.000 2.319 93 Q HA -0.029 4.312 4.340 0.001 0.000 0.202 93 Q C -0.027 175.895 176.000 -0.131 0.000 0.896 93 Q CA -0.305 55.398 55.803 -0.167 0.000 0.942 93 Q CB 0.440 28.838 28.738 -0.567 0.000 1.083 93 Q HN 0.318 nan 8.270 nan 0.000 0.510 94 Y N 1.444 121.769 120.300 0.042 0.000 2.465 94 Y HA -0.024 4.526 4.550 0.001 0.000 0.331 94 Y C 0.919 176.844 175.900 0.041 0.000 1.102 94 Y CA 0.859 59.015 58.100 0.094 0.000 1.358 94 Y CB 0.498 39.034 38.460 0.127 0.000 1.213 94 Y HN -0.178 nan 8.280 nan 0.000 0.525 95 K N 4.087 123.932 120.400 -0.926 0.000 2.603 95 K HA 0.347 4.667 4.320 0.001 0.000 0.205 95 K C -0.931 175.201 176.600 -0.780 0.000 1.500 95 K CA 0.051 55.910 56.287 -0.713 0.000 1.059 95 K CB 0.659 32.969 32.500 -0.317 0.000 1.416 95 K HN 0.760 nan 8.250 nan 0.000 0.562 96 M N -0.109 119.075 119.600 -0.695 0.000 2.307 96 M HA 0.226 4.707 4.480 0.001 0.000 0.279 96 M C -0.117 176.151 176.300 -0.053 0.000 1.080 96 M CA -0.314 54.805 55.300 -0.302 0.000 0.964 96 M CB 2.015 34.484 32.600 -0.218 0.000 1.825 96 M HN 0.111 nan 8.290 nan 0.000 0.489 97 A N 2.235 125.104 122.820 0.082 0.000 1.881 97 A HA -0.219 4.101 4.320 0.001 0.000 0.219 97 A C 1.323 178.730 177.584 -0.295 0.000 1.215 97 A CA 2.656 54.686 52.037 -0.012 0.000 0.648 97 A CB -0.554 18.294 19.000 -0.252 0.000 0.832 97 A HN 0.923 nan 8.150 nan 0.000 0.455 98 E N -0.077 119.664 120.200 -0.765 0.000 2.333 98 E HA -0.086 4.265 4.350 0.001 0.000 0.200 98 E C 1.995 178.380 176.600 -0.359 0.000 1.010 98 E CA 1.252 56.990 56.400 -1.104 0.000 0.841 98 E CB -0.252 28.822 29.700 -1.044 0.000 0.757 98 E HN 0.521 nan 8.360 nan 0.000 0.508 99 S N -1.171 114.431 115.700 -0.162 0.000 2.503 99 S HA 0.359 4.829 4.470 0.001 0.000 0.215 99 S C 0.655 175.319 174.600 0.107 0.000 1.003 99 S CA 0.452 58.649 58.200 -0.006 0.000 0.910 99 S CB 0.452 63.648 63.200 -0.008 0.000 0.790 99 S HN 0.476 nan 8.310 nan 0.000 0.514 100 G N -0.169 108.706 108.800 0.124 0.000 2.434 100 G HA2 -0.027 3.933 3.960 0.001 0.000 0.671 100 G HA3 -0.027 3.933 3.960 0.001 0.000 0.671 100 G C -0.489 174.541 174.900 0.216 0.000 1.280 100 G CA -0.431 44.712 45.100 0.072 0.000 0.975 100 G HN 0.269 nan 8.290 nan 0.000 0.510 101 Y N -2.003 118.351 120.300 0.091 0.000 4.668 101 Y HA -0.189 4.361 4.550 0.001 0.000 0.234 101 Y C 1.065 176.905 175.900 -0.100 0.000 1.056 101 Y CA 1.126 59.183 58.100 -0.072 0.000 2.025 101 Y CB -1.353 37.151 38.460 0.073 0.000 1.613 101 Y HN 0.784 nan 8.280 nan 0.000 0.653 102 D N 1.861 122.243 120.400 -0.029 0.000 2.671 102 D HA 0.350 4.991 4.640 0.001 0.000 0.228 102 D C -0.040 176.076 176.300 -0.307 0.000 1.102 102 D CA 0.526 54.403 54.000 -0.206 0.000 1.044 102 D CB -0.435 40.389 40.800 0.040 0.000 1.113 102 D HN 0.482 nan 8.370 nan 0.000 0.480 103 I N 0.481 120.796 120.570 -0.424 0.000 2.775 103 I HA 0.645 4.816 4.170 0.001 0.000 0.295 103 I C -1.906 174.097 176.117 -0.189 0.000 1.287 103 I CA -0.575 60.520 61.300 -0.342 0.000 1.029 103 I CB 1.775 39.425 38.000 -0.584 0.000 1.282 103 I HN 0.198 nan 8.210 nan 0.000 0.426 104 A N 6.684 129.508 122.820 0.007 0.000 2.605 104 A HA 0.744 5.064 4.320 0.001 0.000 0.294 104 A C -2.208 175.518 177.584 0.237 0.000 1.062 104 A CA -0.516 51.639 52.037 0.197 0.000 0.682 104 A CB 1.618 20.668 19.000 0.082 0.000 1.278 104 A HN 0.610 nan 8.150 nan 0.000 0.410 105 L N 0.811 122.216 121.223 0.303 0.000 2.331 105 L HA 0.651 4.991 4.340 0.001 0.000 0.275 105 L C -0.805 176.181 176.870 0.194 0.000 1.022 105 L CA -0.542 54.459 54.840 0.267 0.000 0.812 105 L CB 1.669 43.921 42.059 0.322 0.000 1.257 105 L HN 0.619 nan 8.230 nan 0.000 0.435 106 L N 3.224 124.536 121.223 0.148 0.000 2.319 106 L HA 0.423 4.763 4.340 0.001 0.000 0.281 106 L C -0.221 176.576 176.870 -0.122 0.000 1.005 106 L CA -0.499 54.356 54.840 0.026 0.000 0.828 106 L CB 1.583 43.651 42.059 0.016 0.000 1.227 106 L HN 0.501 nan 8.230 nan 0.000 0.415 107 K N 5.277 125.503 120.400 -0.291 0.000 2.250 107 K HA 0.393 4.714 4.320 0.001 0.000 0.285 107 K C -0.391 175.938 176.600 -0.452 0.000 1.097 107 K CA -0.520 55.322 56.287 -0.742 0.000 0.913 107 K CB 0.470 32.467 32.500 -0.839 0.000 1.179 107 K HN 0.565 nan 8.250 nan 0.000 0.462 108 L N 3.899 124.870 121.223 -0.420 0.000 2.483 108 L HA -0.013 4.328 4.340 0.001 0.000 0.276 108 L C 1.492 178.256 176.870 -0.176 0.000 1.213 108 L CA 0.184 54.899 54.840 -0.208 0.000 0.843 108 L CB 0.548 42.502 42.059 -0.175 0.000 1.107 108 L HN 0.740 nan 8.230 nan 0.000 0.487 109 E N 0.159 120.320 120.200 -0.064 0.000 2.204 109 E HA -0.093 4.258 4.350 0.001 0.000 0.194 109 E C 0.422 176.996 176.600 -0.044 0.000 0.989 109 E CA 0.899 57.264 56.400 -0.058 0.000 0.824 109 E CB 0.209 29.890 29.700 -0.031 0.000 0.756 109 E HN 0.595 nan 8.360 nan 0.000 0.477 110 T N 0.117 114.680 114.554 0.015 0.000 2.909 110 T HA 0.200 4.551 4.350 0.001 0.000 0.299 110 T C -0.130 174.615 174.700 0.074 0.000 1.073 110 T CA -0.673 61.449 62.100 0.035 0.000 0.999 110 T CB 1.562 70.448 68.868 0.030 0.000 1.098 110 T HN 0.130 nan 8.240 nan 0.000 0.477 111 T N 0.658 115.220 114.554 0.014 0.000 2.640 111 T HA 0.453 4.804 4.350 0.001 0.000 0.316 111 T C -0.025 174.684 174.700 0.016 0.000 1.036 111 T CA -0.463 61.612 62.100 -0.042 0.000 1.009 111 T CB 0.213 69.036 68.868 -0.075 0.000 1.017 111 T HN 0.399 nan 8.240 nan 0.000 0.530 112 V N 2.334 122.150 119.914 -0.162 0.000 2.376 112 V HA 0.293 4.413 4.120 0.001 0.000 0.287 112 V C -0.380 175.590 176.094 -0.206 0.000 1.015 112 V CA -1.167 61.052 62.300 -0.136 0.000 0.834 112 V CB 1.033 32.658 31.823 -0.331 0.000 1.001 112 V HN 0.861 nan 8.190 nan 0.000 0.428 113 N N 4.764 123.462 118.700 -0.004 0.000 2.411 113 N HA 0.088 4.828 4.740 0.001 0.000 0.282 113 N C -0.546 175.011 175.510 0.079 0.000 1.322 113 N CA 0.128 53.170 53.050 -0.013 0.000 0.943 113 N CB -0.179 38.338 38.487 0.049 0.000 1.266 113 N HN 0.436 nan 8.380 nan 0.000 0.486 114 Y N 1.320 121.658 120.300 0.062 0.000 2.717 114 Y HA 0.273 4.823 4.550 0.001 0.000 0.330 114 Y C 0.942 176.875 175.900 0.056 0.000 1.217 114 Y CA -0.757 57.378 58.100 0.058 0.000 1.506 114 Y CB -0.101 38.390 38.460 0.051 0.000 1.268 114 Y HN 0.515 nan 8.280 nan 0.000 0.561 115 A N 2.461 125.426 122.820 0.241 0.000 2.610 115 A HA 0.372 4.693 4.320 0.001 0.000 0.291 115 A C 0.432 178.071 177.584 0.092 0.000 1.086 115 A CA -0.614 51.504 52.037 0.136 0.000 0.677 115 A CB 0.731 19.799 19.000 0.114 0.000 1.278 115 A HN 0.562 nan 8.150 nan 0.000 0.414 116 D N 0.219 120.652 120.400 0.055 0.000 2.315 116 D HA -0.098 4.543 4.640 0.001 0.000 0.211 116 D C 1.513 177.817 176.300 0.006 0.000 0.977 116 D CA 2.344 56.357 54.000 0.021 0.000 0.894 116 D CB 0.291 41.093 40.800 0.003 0.000 0.910 116 D HN 0.355 nan 8.370 nan 0.000 0.490 117 S N -1.293 114.427 115.700 0.033 0.000 2.503 117 S HA 0.025 4.496 4.470 0.001 0.000 0.215 117 S C 0.269 174.906 174.600 0.060 0.000 1.003 117 S CA -0.151 58.065 58.200 0.028 0.000 0.910 117 S CB 0.251 63.479 63.200 0.047 0.000 0.790 117 S HN 0.444 nan 8.310 nan 0.000 0.514 118 Q N 0.774 120.637 119.800 0.106 0.000 2.786 118 Q HA 0.595 4.936 4.340 0.001 0.000 0.240 118 Q C -1.033 175.085 176.000 0.197 0.000 0.928 118 Q CA -0.521 55.376 55.803 0.156 0.000 0.721 118 Q CB 1.246 30.095 28.738 0.185 0.000 1.318 118 Q HN 0.026 nan 8.270 nan 0.000 0.474 122 I N 0.898 121.337 120.570 -0.219 0.000 2.392 122 I HA 0.371 4.541 4.170 0.001 0.000 0.295 122 I C -0.036 175.864 176.117 -0.362 0.000 0.985 122 I CA -0.613 60.366 61.300 -0.536 0.000 1.221 122 I CB 1.108 38.537 38.000 -0.951 0.000 1.366 122 I HN 0.473 nan 8.210 nan 0.000 0.467 123 C N 7.640 126.686 119.300 -0.423 0.000 2.629 123 C HA 0.295 4.755 4.460 0.001 0.000 0.410 123 C C 0.485 175.266 174.990 -0.349 0.000 1.339 123 C CA -0.567 58.215 59.018 -0.394 0.000 1.810 123 C CB -0.765 26.639 27.740 -0.561 0.000 2.549 123 C HN 0.526 nan 8.230 nan 0.000 0.589 124 L N 5.617 126.747 121.223 -0.155 0.000 2.439 124 L HA 0.336 4.677 4.340 0.001 0.000 0.261 124 L C -1.861 175.063 176.870 0.089 0.000 1.153 124 L CA -1.433 53.391 54.840 -0.027 0.000 0.808 124 L CB -0.063 42.006 42.059 0.017 0.000 1.126 124 L HN 0.374 nan 8.230 nan 0.000 0.460 125 P HA 0.046 nan 4.420 nan 0.000 0.269 125 P C -0.770 176.624 177.300 0.157 0.000 1.217 125 P CA -0.043 63.195 63.100 0.230 0.000 0.783 125 P CB 0.518 32.327 31.700 0.181 0.000 0.898 126 S N 0.867 116.649 115.700 0.137 0.000 2.624 126 S HA 0.075 4.545 4.470 0.001 0.000 0.263 126 S C 1.287 175.927 174.600 0.067 0.000 1.287 126 S CA -0.623 57.629 58.200 0.086 0.000 0.990 126 S CB 0.425 63.662 63.200 0.062 0.000 0.950 126 S HN 0.478 nan 8.310 nan 0.000 0.561 127 K N -0.028 120.401 120.400 0.049 0.000 2.432 127 K HA 0.091 4.411 4.320 0.001 0.000 0.196 127 K C 1.199 177.816 176.600 0.028 0.000 1.038 127 K CA 0.853 57.165 56.287 0.042 0.000 0.986 127 K CB -0.212 32.310 32.500 0.036 0.000 0.782 127 K HN 0.605 nan 8.250 nan 0.000 0.485 128 G N 1.045 109.858 108.800 0.022 0.000 3.126 128 G HA2 -0.005 3.955 3.960 0.001 0.000 0.224 128 G HA3 -0.005 3.955 3.960 0.001 0.000 0.224 128 G C -0.185 174.711 174.900 -0.006 0.000 1.142 128 G CA -0.303 44.801 45.100 0.006 0.000 0.759 128 G HN 0.177 nan 8.290 nan 0.000 0.550 129 D N 0.583 120.987 120.400 0.008 0.000 3.072 129 D HA 0.163 4.804 4.640 0.001 0.000 0.250 129 D C 1.482 177.782 176.300 0.001 0.000 1.304 129 D CA -0.196 53.798 54.000 -0.010 0.000 0.861 129 D CB 0.477 41.291 40.800 0.025 0.000 1.062 129 D HN 0.248 nan 8.370 nan 0.000 0.481 130 R N 0.203 120.698 120.500 -0.008 0.000 2.276 130 R HA 0.115 4.455 4.340 0.001 0.000 0.196 130 R C 0.167 176.445 176.300 -0.036 0.000 0.961 130 R CA 0.302 56.400 56.100 -0.004 0.000 1.024 130 R CB 0.396 30.697 30.300 0.002 0.000 0.940 130 R HN -0.002 nan 8.270 nan 0.000 0.480 131 N N 0.851 119.510 118.700 -0.068 0.000 2.762 131 N HA 0.254 4.994 4.740 0.001 0.000 0.252 131 N C -1.486 173.934 175.510 -0.151 0.000 1.269 131 N CA -0.142 52.850 53.050 -0.096 0.000 0.799 131 N CB 1.569 40.010 38.487 -0.076 0.000 1.173 131 N HN -0.065 nan 8.380 nan 0.000 0.516 132 I N 1.804 122.083 120.570 -0.486 0.000 2.649 132 I HA 0.275 4.446 4.170 0.001 0.000 0.289 132 I C -1.386 174.442 176.117 -0.481 0.000 1.222 132 I CA -0.399 60.666 61.300 -0.392 0.000 1.046 132 I CB 1.494 39.370 38.000 -0.206 0.000 1.272 132 I HN 0.144 nan 8.210 nan 0.000 0.425 133 Y N 3.657 123.905 120.300 -0.087 0.000 2.342 133 Y HA 0.487 5.037 4.550 0.001 0.000 0.334 133 Y C 1.353 177.204 175.900 -0.082 0.000 1.067 133 Y CA -0.605 57.443 58.100 -0.088 0.000 1.128 133 Y CB 1.721 40.132 38.460 -0.083 0.000 1.200 133 Y HN 0.657 nan 8.280 nan 0.000 0.464 134 T N -3.524 111.077 114.554 0.079 0.000 2.971 134 T HA 0.115 4.465 4.350 0.001 0.000 0.252 134 T C -0.031 174.685 174.700 0.027 0.000 1.022 134 T CA 0.125 62.238 62.100 0.022 0.000 0.980 134 T CB 0.194 69.063 68.868 0.001 0.000 1.044 134 T HN 0.420 nan 8.240 nan 0.000 0.501 135 D N 1.160 121.602 120.400 0.070 0.000 2.434 135 D HA 0.425 5.065 4.640 0.001 0.000 0.275 135 D C -1.122 175.306 176.300 0.213 0.000 1.172 135 D CA -0.517 53.564 54.000 0.135 0.000 0.916 135 D CB 0.095 41.007 40.800 0.187 0.000 1.041 135 D HN 0.328 nan 8.370 nan 0.000 0.501 136 c N 2.515 121.152 118.600 0.062 0.000 2.529 136 c HA 0.756 5.327 4.570 0.001 0.000 0.329 136 c C -0.620 173.442 174.090 -0.047 0.000 1.194 136 c CA -0.740 55.669 56.329 0.134 0.000 1.779 136 c CB 0.419 42.897 42.510 -0.053 0.000 2.322 136 c HN 0.562 nan 8.230 nan 0.000 0.500 137 W N 0.107 121.449 121.300 0.070 0.000 3.032 137 W HA 0.691 5.352 4.660 0.002 0.000 0.341 137 W C -0.667 175.734 176.519 -0.196 0.000 1.202 137 W CA -0.777 56.538 57.345 -0.051 0.000 1.132 137 W CB 1.038 30.462 29.460 -0.060 0.000 1.465 137 W HN 0.557 nan 8.180 nan 0.000 0.576 138 V N -0.126 119.791 119.914 0.006 0.000 2.482 138 V HA 0.847 4.968 4.120 0.001 0.000 0.295 138 V C -0.430 175.547 176.094 -0.196 0.000 1.026 138 V CA -0.645 61.608 62.300 -0.077 0.000 0.856 138 V CB 0.571 32.411 31.823 0.029 0.000 1.001 138 V HN 0.595 nan 8.190 nan 0.000 0.424 139 T N 1.352 115.696 114.554 -0.351 0.000 2.940 139 T HA 1.018 5.368 4.350 0.001 0.000 0.288 139 T C 0.201 174.691 174.700 -0.349 0.000 1.033 139 T CA -0.223 61.590 62.100 -0.478 0.000 1.033 139 T CB 1.685 70.031 68.868 -0.871 0.000 1.079 139 T HN 2.258 nan 8.240 nan 0.000 0.496 140 G N -0.142 108.389 108.800 -0.449 0.000 2.328 140 G HA2 0.323 4.284 3.960 0.001 0.000 0.299 140 G HA3 0.323 4.284 3.960 0.001 0.000 0.299 140 G C -1.216 173.437 174.900 -0.413 0.000 1.435 140 G CA -0.920 43.960 45.100 -0.367 0.000 0.865 140 G HN 0.697 nan 8.290 nan 0.000 0.601 141 W N 1.566 122.785 121.300 -0.135 0.000 2.937 141 W HA 0.421 5.081 4.660 0.001 0.000 0.435 141 W C 1.042 177.488 176.519 -0.121 0.000 0.912 141 W CA -0.210 57.031 57.345 -0.173 0.000 2.209 141 W CB 0.777 30.040 29.460 -0.329 0.000 1.144 141 W HN 0.838 nan 8.180 nan 0.000 0.762 142 G N 0.130 108.990 108.800 0.100 0.000 2.570 142 G HA2 0.081 4.042 3.960 0.001 0.000 0.276 142 G HA3 0.081 4.042 3.960 0.001 0.000 0.276 142 G C -0.860 174.206 174.900 0.277 0.000 1.346 142 G CA -0.301 44.874 45.100 0.126 0.000 1.034 142 G HN -0.047 nan 8.290 nan 0.000 0.512 143 Y N -0.411 119.917 120.300 0.046 0.000 2.336 143 Y HA 0.248 4.798 4.550 0.000 0.000 0.331 143 Y C 1.921 177.838 175.900 0.028 0.000 1.211 143 Y CA -0.575 57.548 58.100 0.037 0.000 1.346 143 Y CB 1.115 39.598 38.460 0.039 0.000 1.271 143 Y HN 0.420 nan 8.280 nan 0.000 0.538 144 R N 1.491 122.071 120.500 0.133 0.000 2.317 144 R HA 0.079 4.420 4.340 0.001 0.000 0.208 144 R C -0.346 175.991 176.300 0.062 0.000 0.914 144 R CA 0.252 56.396 56.100 0.074 0.000 1.060 144 R CB 0.291 30.611 30.300 0.033 0.000 1.015 144 R HN 0.600 nan 8.270 nan 0.000 0.498 145 K N -0.723 119.722 120.400 0.075 0.000 2.594 145 K HA 0.036 4.356 4.320 0.001 0.000 0.262 145 K C 0.083 176.736 176.600 0.089 0.000 0.954 145 K CA -0.577 55.747 56.287 0.061 0.000 0.917 145 K CB 0.660 33.167 32.500 0.012 0.000 1.343 145 K HN -0.182 nan 8.250 nan 0.000 0.428 146 L N 1.273 122.578 121.223 0.137 0.000 2.320 146 L HA -0.338 4.003 4.340 0.001 0.000 0.243 146 L C 1.516 178.504 176.870 0.197 0.000 1.131 146 L CA 2.574 57.522 54.840 0.179 0.000 0.843 146 L CB -0.919 41.203 42.059 0.105 0.000 0.976 146 L HN 0.879 nan 8.230 nan 0.000 0.437 147 R N 0.279 120.810 120.500 0.050 0.000 3.235 147 R HA 0.180 4.520 4.340 0.001 0.000 0.232 147 R C -0.496 175.675 176.300 -0.215 0.000 1.475 147 R CA 0.018 56.095 56.100 -0.037 0.000 1.405 147 R CB 0.146 30.439 30.300 -0.010 0.000 1.266 147 R HN 0.425 nan 8.270 nan 0.000 0.650 148 D N 1.190 121.235 120.400 -0.591 0.000 2.947 148 D HA 0.428 5.069 4.640 0.001 0.000 0.211 148 D C -1.014 174.770 176.300 -0.859 0.000 1.326 148 D CA -0.433 53.184 54.000 -0.638 0.000 1.095 148 D CB 1.138 41.636 40.800 -0.503 0.000 1.206 148 D HN 0.296 nan 8.370 nan 0.000 0.619 152 Q N 3.189 123.100 119.800 0.186 0.000 2.414 152 Q HA 0.000 4.341 4.340 0.001 0.000 0.288 152 Q C 0.632 176.773 176.000 0.235 0.000 1.086 152 Q CA 0.618 56.529 55.803 0.180 0.000 0.943 152 Q CB 0.593 29.439 28.738 0.179 0.000 1.282 152 Q HN 0.690 nan 8.270 nan 0.000 0.438 153 N N -0.249 118.560 118.700 0.182 0.000 2.387 153 N HA -0.044 4.697 4.740 0.001 0.000 0.176 153 N C -0.585 175.105 175.510 0.299 0.000 1.022 153 N CA 0.627 53.768 53.050 0.153 0.000 0.883 153 N CB 0.668 39.199 38.487 0.075 0.000 1.019 153 N HN 0.329 nan 8.380 nan 0.000 0.435 154 T N 1.780 116.501 114.554 0.278 0.000 2.756 154 T HA 0.275 4.625 4.350 0.001 0.000 0.290 154 T C -0.499 174.278 174.700 0.128 0.000 0.985 154 T CA -0.664 61.588 62.100 0.253 0.000 0.955 154 T CB 1.018 69.958 68.868 0.119 0.000 0.930 154 T HN 0.158 nan 8.240 nan 0.000 0.451 155 L N 3.989 125.226 121.223 0.024 0.000 2.795 155 L HA -0.040 4.301 4.340 0.001 0.000 0.290 155 L C 0.320 176.953 176.870 -0.395 0.000 1.206 155 L CA 0.811 55.179 54.840 -0.787 0.000 0.919 155 L CB 0.081 41.761 42.059 -0.632 0.000 1.227 155 L HN 0.583 nan 8.230 nan 0.000 0.483 156 Q N 4.395 123.945 119.800 -0.417 0.000 2.205 156 Q HA 0.612 4.953 4.340 0.001 0.000 0.249 156 Q C -0.973 174.906 176.000 -0.202 0.000 0.948 156 Q CA -0.333 55.356 55.803 -0.190 0.000 0.895 156 Q CB 1.274 29.947 28.738 -0.108 0.000 1.249 156 Q HN 0.629 nan 8.270 nan 0.000 0.458 157 K N 0.038 120.406 120.400 -0.053 0.000 2.535 157 K HA 0.889 5.210 4.320 0.001 0.000 0.250 157 K C -1.828 174.893 176.600 0.202 0.000 0.948 157 K CA -0.938 55.348 56.287 -0.002 0.000 0.796 157 K CB 1.627 34.204 32.500 0.129 0.000 1.216 157 K HN 0.460 nan 8.250 nan 0.000 0.432 158 A N 2.827 125.774 122.820 0.213 0.000 2.422 158 A HA 0.491 4.812 4.320 0.001 0.000 0.302 158 A C -1.409 176.196 177.584 0.034 0.000 1.041 158 A CA -0.922 51.232 52.037 0.195 0.000 0.708 158 A CB 1.622 20.675 19.000 0.089 0.000 1.257 158 A HN 0.778 nan 8.150 nan 0.000 0.414 159 K N 2.658 122.803 120.400 -0.426 0.000 2.285 159 K HA 0.609 4.930 4.320 0.001 0.000 0.286 159 K C -1.308 175.026 176.600 -0.444 0.000 1.072 159 K CA -0.091 55.544 56.287 -1.086 0.000 0.913 159 K CB 0.214 31.632 32.500 -1.803 0.000 1.067 159 K HN 0.614 nan 8.250 nan 0.000 0.479 160 I N 7.197 127.507 120.570 -0.433 0.000 2.447 160 I HA 0.301 4.471 4.170 0.001 0.000 0.287 160 I C -2.086 173.739 176.117 -0.487 0.000 1.023 160 I CA -2.621 58.402 61.300 -0.462 0.000 1.083 160 I CB 1.933 39.760 38.000 -0.289 0.000 1.245 160 I HN 0.572 nan 8.210 nan 0.000 0.434 161 P HA 0.085 nan 4.420 nan 0.000 0.267 161 P C -0.598 176.527 177.300 -0.292 0.000 1.205 161 P CA -0.324 62.538 63.100 -0.396 0.000 0.765 161 P CB 1.078 32.536 31.700 -0.403 0.000 0.828 162 L N 4.486 125.596 121.223 -0.189 0.000 2.452 162 L HA 0.166 4.506 4.340 0.001 0.000 0.267 162 L C 0.671 177.475 176.870 -0.109 0.000 1.188 162 L CA 0.077 54.834 54.840 -0.138 0.000 0.821 162 L CB 0.807 42.823 42.059 -0.072 0.000 1.102 162 L HN 0.319 nan 8.230 nan 0.000 0.470 163 V N -1.120 118.745 119.914 -0.082 0.000 2.864 163 V HA 0.753 4.874 4.120 0.001 0.000 0.314 163 V C 0.047 176.116 176.094 -0.041 0.000 1.073 163 V CA -0.600 61.665 62.300 -0.059 0.000 0.956 163 V CB 1.499 33.295 31.823 -0.046 0.000 1.023 163 V HN 0.883 nan 8.190 nan 0.000 0.435 164 T N 0.237 114.768 114.554 -0.038 0.000 2.926 164 T HA 0.152 4.502 4.350 0.001 0.000 0.307 164 T C 0.859 175.544 174.700 -0.025 0.000 1.059 164 T CA 0.780 62.856 62.100 -0.040 0.000 1.122 164 T CB 0.296 69.139 68.868 -0.043 0.000 0.972 164 T HN 0.855 nan 8.240 nan 0.000 0.545 165 N N 0.787 119.461 118.700 -0.042 0.000 2.137 165 N HA -0.169 4.571 4.740 0.001 0.000 0.190 165 N C 1.850 177.370 175.510 0.017 0.000 1.017 165 N CA 1.771 54.811 53.050 -0.017 0.000 0.859 165 N CB -0.178 38.268 38.487 -0.069 0.000 1.002 165 N HN 0.911 nan 8.380 nan 0.000 0.428 166 E N 0.304 120.504 120.200 0.001 0.000 2.028 166 E HA -0.247 4.104 4.350 0.001 0.000 0.191 166 E C 1.680 178.295 176.600 0.024 0.000 0.988 166 E CA 1.130 57.541 56.400 0.019 0.000 0.799 166 E CB -0.198 29.504 29.700 0.005 0.000 0.755 166 E HN 0.268 nan 8.360 nan 0.000 0.447 167 E N 0.573 120.778 120.200 0.009 0.000 2.209 167 E HA -0.181 4.169 4.350 0.001 0.000 0.196 167 E C 1.902 178.516 176.600 0.024 0.000 0.993 167 E CA 1.285 57.690 56.400 0.007 0.000 0.819 167 E CB -0.713 28.982 29.700 -0.008 0.000 0.745 167 E HN 0.367 nan 8.360 nan 0.000 0.477 168 c N -0.190 118.439 118.600 0.047 0.000 2.500 168 c HA 0.015 4.586 4.570 0.001 0.000 0.279 168 c C 2.575 176.766 174.090 0.168 0.000 1.288 168 c CA 1.067 57.459 56.329 0.105 0.000 1.710 168 c CB -0.899 41.674 42.510 0.106 0.000 2.052 168 c HN 0.513 nan 8.230 nan 0.000 0.488 169 Q N 1.200 121.084 119.800 0.139 0.000 2.234 169 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 169 Q C 2.085 178.164 176.000 0.131 0.000 0.980 169 Q CA 1.805 57.705 55.803 0.162 0.000 0.869 169 Q CB -0.291 28.519 28.738 0.120 0.000 0.912 169 Q HN 0.654 nan 8.270 nan 0.000 0.436 170 K N -0.647 119.798 120.400 0.076 0.000 2.001 170 K HA -0.085 4.236 4.320 0.001 0.000 0.208 170 K C 1.926 178.527 176.600 0.003 0.000 1.048 170 K CA 1.273 57.582 56.287 0.036 0.000 0.932 170 K CB -0.031 32.477 32.500 0.013 0.000 0.715 170 K HN -0.000 nan 8.250 nan 0.000 0.437 171 R N -0.322 120.150 120.500 -0.047 0.000 2.328 171 R HA 0.020 4.360 4.340 0.001 0.000 0.207 171 R C -0.134 175.917 176.300 -0.414 0.000 1.056 171 R CA 0.850 56.815 56.100 -0.225 0.000 1.016 171 R CB -0.242 29.880 30.300 -0.297 0.000 0.872 171 R HN 0.204 nan 8.270 nan 0.000 0.471 172 Y N -1.729 118.624 120.300 0.088 0.000 2.406 172 Y HA 0.338 4.889 4.550 0.002 0.000 0.340 172 Y C 1.396 177.395 175.900 0.165 0.000 0.975 172 Y CA -0.923 57.281 58.100 0.173 0.000 1.056 172 Y CB 2.151 40.738 38.460 0.212 0.000 1.210 172 Y HN 0.088 nan 8.280 nan 0.000 0.448 173 G N 1.864 110.753 108.800 0.149 0.000 2.357 173 G HA2 -0.293 3.667 3.960 0.001 0.000 0.312 173 G HA3 -0.293 3.667 3.960 0.001 0.000 0.312 173 G C 0.030 174.813 174.900 -0.195 0.000 0.999 173 G CA 1.250 46.352 45.100 0.003 0.000 0.715 173 G HN 0.720 nan 8.290 nan 0.000 0.526 174 H N -1.654 117.531 119.070 0.192 0.000 2.985 174 H HA 0.416 4.972 4.556 0.001 0.000 0.360 174 H C -0.558 174.859 175.328 0.147 0.000 1.221 174 H CA -0.832 55.315 56.048 0.165 0.000 1.121 174 H CB 1.624 31.536 29.762 0.249 0.000 1.854 174 H HN 0.112 nan 8.280 nan 0.000 0.551 175 K N 2.604 123.153 120.400 0.249 0.000 2.299 175 K HA 0.237 4.558 4.320 0.001 0.000 0.268 175 K C -0.801 175.907 176.600 0.179 0.000 1.075 175 K CA -0.593 55.795 56.287 0.168 0.000 0.936 175 K CB 0.088 32.652 32.500 0.106 0.000 1.228 175 K HN 0.300 nan 8.250 nan 0.000 0.454 176 I N 5.132 125.806 120.570 0.173 0.000 2.291 176 I HA 0.065 4.235 4.170 0.001 0.000 0.292 176 I C 0.867 177.063 176.117 0.131 0.000 1.064 176 I CA -0.286 61.099 61.300 0.141 0.000 1.269 176 I CB 0.138 38.211 38.000 0.122 0.000 1.418 176 I HN 0.619 nan 8.210 nan 0.000 0.485 177 T N 1.407 116.028 114.554 0.110 0.000 2.927 177 T HA 0.336 4.687 4.350 0.001 0.000 0.281 177 T C 1.241 176.042 174.700 0.167 0.000 0.998 177 T CA -0.433 61.728 62.100 0.102 0.000 1.019 177 T CB 0.819 69.698 68.868 0.019 0.000 1.061 177 T HN 0.588 nan 8.240 nan 0.000 0.518 178 H N -0.159 118.901 119.070 -0.017 0.000 2.557 178 H HA -0.007 4.549 4.556 0.001 0.000 0.287 178 H C 1.535 176.832 175.328 -0.052 0.000 1.043 178 H CA 0.291 56.322 56.048 -0.028 0.000 1.226 178 H CB 0.169 29.910 29.762 -0.035 0.000 1.361 178 H HN 0.430 nan 8.280 nan 0.000 0.592 179 K N 0.494 120.915 120.400 0.034 0.000 2.459 179 K HA 0.090 4.411 4.320 0.001 0.000 0.193 179 K C 0.250 176.872 176.600 0.035 0.000 1.030 179 K CA 0.469 56.727 56.287 -0.049 0.000 1.026 179 K CB 0.424 32.797 32.500 -0.211 0.000 0.809 179 K HN 0.332 nan 8.250 nan 0.000 0.504 180 M N 0.849 120.480 119.600 0.052 0.000 2.321 180 M HA 0.400 4.881 4.480 0.001 0.000 0.315 180 M C -0.755 175.570 176.300 0.042 0.000 1.052 180 M CA -0.545 54.786 55.300 0.052 0.000 0.936 180 M CB 2.653 35.279 32.600 0.043 0.000 1.639 180 M HN -0.105 nan 8.290 nan 0.000 0.433 181 I N 1.818 122.418 120.570 0.051 0.000 2.562 181 I HA 0.622 4.792 4.170 0.001 0.000 0.301 181 I C -1.197 174.958 176.117 0.063 0.000 1.003 181 I CA -0.408 60.915 61.300 0.038 0.000 1.127 181 I CB 1.249 39.266 38.000 0.029 0.000 1.304 181 I HN 0.778 nan 8.210 nan 0.000 0.446 182 c N 5.633 124.251 118.600 0.030 0.000 2.614 182 c HA 0.960 5.530 4.570 0.001 0.000 0.320 182 c C -0.047 174.052 174.090 0.015 0.000 1.200 182 c CA -0.521 55.842 56.329 0.057 0.000 1.700 182 c CB 0.878 43.404 42.510 0.028 0.000 2.275 182 c HN 0.837 nan 8.230 nan 0.000 0.492 183 A N 0.905 123.764 122.820 0.065 0.000 2.486 183 A HA 0.759 5.080 4.320 0.001 0.000 0.300 183 A C -1.798 175.763 177.584 -0.039 0.000 1.048 183 A CA -0.385 51.618 52.037 -0.057 0.000 0.696 183 A CB 0.640 19.525 19.000 -0.191 0.000 1.278 183 A HN 0.758 nan 8.150 nan 0.000 0.405 184 Y N 1.396 121.677 120.300 -0.031 0.000 2.350 184 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 184 Y C 1.680 177.561 175.900 -0.030 0.000 1.006 184 Y CA -0.088 57.991 58.100 -0.036 0.000 1.166 184 Y CB 1.443 39.880 38.460 -0.038 0.000 1.168 184 Y HN 0.983 nan 8.280 nan 0.000 0.502 185 R N 1.800 122.367 120.500 0.111 0.000 2.208 185 R HA -0.297 4.043 4.340 0.001 0.000 0.262 185 R C 0.784 177.113 176.300 0.048 0.000 1.166 185 R CA 2.621 58.752 56.100 0.052 0.000 0.987 185 R CB 0.064 30.388 30.300 0.040 0.000 0.887 185 R HN 0.794 nan 8.270 nan 0.000 0.459 186 E N -1.595 118.648 120.200 0.071 0.000 2.364 186 E HA 0.291 4.641 4.350 0.001 0.000 0.196 186 E C 0.480 177.107 176.600 0.044 0.000 0.990 186 E CA 0.591 57.012 56.400 0.035 0.000 0.886 186 E CB 0.473 30.179 29.700 0.009 0.000 0.866 186 E HN 0.436 nan 8.360 nan 0.000 0.493 187 G N 1.396 110.255 108.800 0.099 0.000 3.067 187 G HA2 -0.098 3.863 3.960 0.001 0.000 0.686 187 G HA3 -0.098 3.863 3.960 0.001 0.000 0.686 187 G C -1.032 173.921 174.900 0.089 0.000 1.119 187 G CA -0.642 44.518 45.100 0.099 0.000 0.790 187 G HN 0.140 nan 8.290 nan 0.000 0.605 188 K N 0.427 120.923 120.400 0.161 0.000 7.247 188 K HA -0.004 4.316 4.320 0.001 0.000 0.645 188 K C -0.289 176.388 176.600 0.129 0.000 2.569 188 K CA 1.779 58.163 56.287 0.161 0.000 1.924 188 K CB -0.051 32.607 32.500 0.264 0.000 1.930 188 K HN 1.269 nan 8.250 nan 0.000 0.292 189 D N -0.771 119.681 120.400 0.087 0.000 2.913 189 D HA 0.508 5.149 4.640 0.001 0.000 0.293 189 D C -1.632 174.704 176.300 0.060 0.000 1.238 189 D CA 0.256 54.301 54.000 0.075 0.000 0.738 189 D CB 0.837 41.672 40.800 0.058 0.000 1.254 189 D HN 0.519 nan 8.370 nan 0.000 0.429 190 A N -0.143 122.706 122.820 0.048 0.000 2.246 190 A HA 0.798 5.119 4.320 0.001 0.000 0.291 190 A C 0.062 177.653 177.584 0.011 0.000 1.103 190 A CA -0.035 52.017 52.037 0.024 0.000 0.844 190 A CB 0.850 19.854 19.000 0.006 0.000 1.136 190 A HN 0.721 nan 8.150 nan 0.000 0.500 191 c N -1.280 117.333 118.600 0.022 0.000 3.258 191 c HA 0.503 5.073 4.570 0.001 0.000 0.376 191 c C -0.757 173.324 174.090 -0.016 0.000 1.869 191 c CA -0.911 55.435 56.329 0.029 0.000 1.189 191 c CB 0.600 43.168 42.510 0.098 0.000 2.230 191 c HN 0.895 nan 8.230 nan 0.000 0.432 192 K N 1.061 121.406 120.400 -0.091 0.000 2.437 192 K HA 0.357 4.677 4.320 0.001 0.000 0.277 192 K C 0.911 177.324 176.600 -0.312 0.000 1.073 192 K CA 1.506 57.624 56.287 -0.281 0.000 1.105 192 K CB -0.185 31.967 32.500 -0.579 0.000 0.881 192 K HN 1.198 nan 8.250 nan 0.000 0.475 193 G N 3.054 111.795 108.800 -0.098 0.000 2.238 193 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 193 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 193 G C 0.466 175.489 174.900 0.204 0.000 0.996 193 G CA -0.084 45.066 45.100 0.083 0.000 0.632 193 G HN 0.669 nan 8.290 nan 0.000 0.503 194 D N 1.043 121.505 120.400 0.103 0.000 2.348 194 D HA 0.196 4.837 4.640 0.001 0.000 0.211 194 D C 1.349 177.713 176.300 0.107 0.000 0.998 194 D CA 0.622 54.682 54.000 0.101 0.000 0.873 194 D CB 0.194 41.018 40.800 0.040 0.000 0.925 194 D HN 0.339 nan 8.370 nan 0.000 0.524 195 S N -0.582 115.184 115.700 0.110 0.000 2.554 195 S HA 0.225 4.695 4.470 0.001 0.000 0.290 195 S C 1.580 176.227 174.600 0.079 0.000 1.309 195 S CA 0.906 59.179 58.200 0.121 0.000 1.047 195 S CB 0.834 64.147 63.200 0.189 0.000 0.828 195 S HN 0.480 nan 8.310 nan 0.000 0.509 196 G N 1.922 110.765 108.800 0.071 0.000 2.245 196 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 196 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 196 G C 0.548 175.507 174.900 0.099 0.000 0.985 196 G CA 0.322 45.452 45.100 0.050 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.536 197 G N -0.750 108.117 108.800 0.112 0.000 2.631 197 G HA2 0.636 4.597 3.960 0.001 0.000 0.271 197 G HA3 0.636 4.597 3.960 0.001 0.000 0.271 197 G C 0.224 175.199 174.900 0.125 0.000 1.302 197 G CA 1.176 46.342 45.100 0.110 0.000 1.002 197 G HN 1.529 nan 8.290 nan 0.000 0.519 202 V N 1.690 121.557 119.914 -0.079 0.000 3.129 202 V HA -0.251 3.869 4.120 0.001 0.000 0.240 202 V C 0.089 176.163 176.094 -0.034 0.000 1.932 202 V CA 1.327 63.625 62.300 -0.003 0.000 1.750 202 V CB 0.029 31.923 31.823 0.117 0.000 0.873 202 V HN 0.564 nan 8.190 nan 0.000 0.471 203 W N 4.610 125.911 121.300 0.002 0.000 2.261 203 W HA 0.527 5.187 4.660 0.001 0.000 0.323 203 W C 0.645 177.021 176.519 -0.240 0.000 1.243 203 W CA -0.087 57.229 57.345 -0.049 0.000 1.210 203 W CB 0.401 29.715 29.460 -0.242 0.000 1.149 203 W HN 0.616 nan 8.180 nan 0.000 0.562 210 V N 0.812 120.673 119.914 -0.088 0.000 2.407 210 V HA 0.436 4.557 4.120 0.001 0.000 0.245 210 V C 1.289 177.355 176.094 -0.045 0.000 1.041 210 V CA 1.483 63.702 62.300 -0.134 0.000 1.040 210 V CB -0.317 31.256 31.823 -0.417 0.000 0.671 210 V HN 0.709 nan 8.190 nan 0.000 0.455 211 G N -0.883 107.887 108.800 -0.051 0.000 2.658 211 G HA2 0.729 4.689 3.960 0.001 0.000 0.292 211 G HA3 0.729 4.689 3.960 0.001 0.000 0.292 211 G C -1.455 173.517 174.900 0.120 0.000 1.320 211 G CA -0.638 44.479 45.100 0.028 0.000 0.933 211 G HN 0.099 nan 8.290 nan 0.000 0.476 212 I N 1.052 121.743 120.570 0.202 0.000 2.439 212 I HA 0.215 4.385 4.170 0.001 0.000 0.285 212 I C 0.052 176.295 176.117 0.210 0.000 1.021 212 I CA -0.672 60.738 61.300 0.184 0.000 1.091 212 I CB 2.118 40.170 38.000 0.088 0.000 1.242 212 I HN 0.319 nan 8.210 nan 0.000 0.439 213 T N 3.612 118.288 114.554 0.202 0.000 2.750 213 T HA -0.048 4.303 4.350 0.001 0.000 0.277 213 T C 0.871 175.529 174.700 -0.070 0.000 0.996 213 T CA 0.545 62.589 62.100 -0.094 0.000 1.195 213 T CB 0.698 69.563 68.868 -0.004 0.000 0.963 213 T HN 0.773 nan 8.240 nan 0.000 0.516 214 S N 3.252 118.822 115.700 -0.216 0.000 2.979 214 S HA 0.420 4.890 4.470 0.001 0.000 0.243 214 S C -0.322 174.269 174.600 -0.014 0.000 1.036 214 S CA -0.333 57.857 58.200 -0.017 0.000 0.846 214 S CB 0.419 63.663 63.200 0.074 0.000 0.806 214 S HN 0.882 nan 8.310 nan 0.000 0.568 215 W N -0.331 120.781 121.300 -0.314 0.000 2.803 215 W HA 0.601 5.261 4.660 -0.000 0.000 0.424 215 W C -0.468 175.894 176.519 -0.261 0.000 1.092 215 W CA -0.372 56.805 57.345 -0.280 0.000 1.184 215 W CB 0.204 29.486 29.460 -0.297 0.000 1.470 215 W HN 0.633 nan 8.180 nan 0.000 0.598 216 G N 0.099 108.886 108.800 -0.022 0.000 2.328 216 G HA2 0.226 4.187 3.960 0.001 0.000 0.299 216 G HA3 0.226 4.187 3.960 0.001 0.000 0.299 216 G C -2.103 172.895 174.900 0.163 0.000 1.435 216 G CA -1.035 43.952 45.100 -0.188 0.000 0.865 216 G HN 0.673 nan 8.290 nan 0.000 0.601 217 E N 0.591 120.940 120.200 0.249 0.000 1.941 217 E HA 0.467 4.817 4.350 0.001 0.000 0.275 217 E C 1.083 177.759 176.600 0.126 0.000 1.113 217 E CA 0.998 57.540 56.400 0.237 0.000 0.878 217 E CB -0.059 29.805 29.700 0.273 0.000 1.070 217 E HN 1.850 nan 8.360 nan 0.000 0.399 218 G N 2.812 111.676 108.800 0.107 0.000 2.525 218 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 218 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 218 G C -0.651 174.286 174.900 0.061 0.000 1.238 218 G CA -0.254 44.892 45.100 0.077 0.000 0.926 218 G HN 0.655 nan 8.290 nan 0.000 0.574 219 c N 0.051 118.684 118.600 0.055 0.000 2.481 219 c HA 0.822 5.393 4.570 0.001 0.000 0.324 219 c C 1.085 175.203 174.090 0.046 0.000 1.170 219 c CA 0.938 57.295 56.329 0.047 0.000 1.361 219 c CB 0.410 42.959 42.510 0.064 0.000 1.977 219 c HN 2.666 nan 8.230 nan 0.000 0.459 220 A N 3.018 125.863 122.820 0.042 0.000 2.832 220 A HA -0.211 4.109 4.320 0.001 0.000 0.280 220 A C 0.342 177.951 177.584 0.042 0.000 1.464 220 A CA 1.047 53.114 52.037 0.050 0.000 0.804 220 A CB -1.753 17.281 19.000 0.057 0.000 1.020 220 A HN 0.888 nan 8.150 nan 0.000 0.563 221 Q N -0.595 119.224 119.800 0.031 0.000 2.354 221 Q HA 0.257 4.597 4.340 0.001 0.000 0.244 221 Q C 0.736 176.741 176.000 0.008 0.000 0.969 221 Q CA -0.605 55.209 55.803 0.019 0.000 0.885 221 Q CB 0.772 29.518 28.738 0.013 0.000 1.241 221 Q HN 0.580 nan 8.270 nan 0.000 0.461 222 R N 2.072 122.575 120.500 0.004 0.000 2.480 222 R HA -0.114 4.226 4.340 0.001 0.000 0.303 222 R C -0.510 175.776 176.300 -0.024 0.000 0.985 222 R CA 0.754 56.853 56.100 -0.001 0.000 1.051 222 R CB 0.054 30.353 30.300 -0.002 0.000 0.935 222 R HN 0.766 nan 8.270 nan 0.000 0.410 223 E N 2.571 122.755 120.200 -0.027 0.000 2.694 223 E HA -0.205 4.146 4.350 0.001 0.000 0.272 223 E C -0.783 175.740 176.600 -0.128 0.000 1.040 223 E CA 0.445 56.808 56.400 -0.062 0.000 0.809 223 E CB -0.416 29.247 29.700 -0.063 0.000 1.389 223 E HN 0.583 nan 8.360 nan 0.000 0.413 224 R N -0.482 119.957 120.500 -0.102 0.000 2.644 224 R HA 0.273 4.614 4.340 0.001 0.000 0.271 224 R C -2.772 173.508 176.300 -0.033 0.000 1.687 224 R CA -2.128 53.881 56.100 -0.152 0.000 1.655 224 R CB 0.569 30.811 30.300 -0.096 0.000 1.285 224 R HN -0.003 nan 8.270 nan 0.000 0.643 225 P HA 0.013 nan 4.420 nan 0.000 0.266 225 P C 0.598 177.927 177.300 0.048 0.000 1.195 225 P CA 0.216 63.341 63.100 0.041 0.000 0.768 225 P CB 0.750 32.479 31.700 0.048 0.000 0.838 226 G N 1.858 110.659 108.800 0.003 0.000 2.491 226 G HA2 0.364 4.324 3.960 0.001 0.000 0.242 226 G HA3 0.364 4.324 3.960 0.001 0.000 0.242 226 G C -0.596 174.127 174.900 -0.295 0.000 1.266 226 G CA -0.333 44.659 45.100 -0.179 0.000 0.844 226 G HN 0.359 nan 8.290 nan 0.000 0.571 227 V N 1.887 121.366 119.914 -0.726 0.000 2.427 227 V HA 0.462 4.583 4.120 0.001 0.000 0.286 227 V C -0.733 174.962 176.094 -0.665 0.000 1.034 227 V CA -0.509 61.340 62.300 -0.753 0.000 0.893 227 V CB 0.694 31.582 31.823 -1.558 0.000 0.982 227 V HN 0.615 nan 8.190 nan 0.000 0.452 228 Y N 0.710 120.864 120.300 -0.243 0.000 2.602 228 Y HA 0.547 5.097 4.550 0.001 0.000 0.342 228 Y C 0.702 176.567 175.900 -0.059 0.000 1.029 228 Y CA -1.072 56.956 58.100 -0.119 0.000 1.080 228 Y CB 1.654 40.064 38.460 -0.084 0.000 1.284 228 Y HN 0.527 nan 8.280 nan 0.000 0.485 229 T N 0.822 115.460 114.554 0.141 0.000 2.780 229 T HA 0.064 4.414 4.350 0.001 0.000 0.294 229 T C 0.119 174.896 174.700 0.128 0.000 0.949 229 T CA -0.654 61.496 62.100 0.084 0.000 1.074 229 T CB 0.042 68.899 68.868 -0.018 0.000 0.910 229 T HN 0.384 nan 8.240 nan 0.000 0.501 230 N N 3.378 122.178 118.700 0.167 0.000 2.892 230 N HA 0.040 4.780 4.740 0.001 0.000 0.300 230 N C 1.342 177.002 175.510 0.249 0.000 1.211 230 N CA -0.269 52.877 53.050 0.161 0.000 1.158 230 N CB -0.588 37.961 38.487 0.103 0.000 1.455 230 N HN 0.425 nan 8.380 nan 0.000 0.524 231 V N 1.335 121.377 119.914 0.214 0.000 2.311 231 V HA -0.373 3.747 4.120 0.001 0.000 0.256 231 V C 2.169 178.419 176.094 0.260 0.000 1.077 231 V CA 1.843 64.294 62.300 0.252 0.000 1.067 231 V CB -0.514 31.396 31.823 0.145 0.000 0.659 231 V HN 0.471 nan 8.190 nan 0.000 0.451 232 V N -0.407 119.605 119.914 0.163 0.000 2.324 232 V HA -0.270 3.851 4.120 0.001 0.000 0.250 232 V C 2.425 178.557 176.094 0.063 0.000 1.060 232 V CA 2.092 64.462 62.300 0.118 0.000 1.042 232 V CB -0.752 31.130 31.823 0.098 0.000 0.650 232 V HN 0.582 nan 8.190 nan 0.000 0.450 233 E N -0.816 119.365 120.200 -0.033 0.000 2.401 233 E HA -0.167 4.183 4.350 0.001 0.000 0.199 233 E C 1.487 177.812 176.600 -0.460 0.000 1.023 233 E CA 1.214 57.442 56.400 -0.286 0.000 0.859 233 E CB -0.167 29.232 29.700 -0.502 0.000 0.780 233 E HN 0.865 nan 8.360 nan 0.000 0.523 234 Y N -1.592 118.749 120.300 0.067 0.000 2.500 234 Y HA 0.097 4.647 4.550 0.001 0.000 0.246 234 Y C 1.971 178.038 175.900 0.278 0.000 1.146 234 Y CA -0.282 57.910 58.100 0.154 0.000 1.230 234 Y CB 0.187 38.685 38.460 0.064 0.000 1.214 234 Y HN -0.216 nan 8.280 nan 0.000 0.526 235 V N 0.664 120.747 119.914 0.282 0.000 2.226 235 V HA -0.404 3.716 4.120 0.001 0.000 0.254 235 V C 1.854 178.067 176.094 0.198 0.000 1.065 235 V CA 2.532 64.961 62.300 0.214 0.000 1.039 235 V CB -0.343 31.559 31.823 0.132 0.000 0.653 235 V HN 0.371 nan 8.190 nan 0.000 0.450 236 D N -1.776 118.728 120.400 0.174 0.000 2.123 236 D HA -0.226 4.414 4.640 0.001 0.000 0.196 236 D C 1.653 178.062 176.300 0.182 0.000 0.992 236 D CA 1.529 55.610 54.000 0.135 0.000 0.833 236 D CB -0.368 40.501 40.800 0.115 0.000 0.954 236 D HN 0.709 nan 8.370 nan 0.000 0.455 237 W N 1.439 122.807 121.300 0.114 0.000 2.338 237 W HA -0.155 4.506 4.660 0.001 0.000 0.304 237 W C 2.024 178.604 176.519 0.101 0.000 1.212 237 W CA 1.281 58.715 57.345 0.149 0.000 1.264 237 W CB -0.336 29.310 29.460 0.311 0.000 1.142 237 W HN -0.086 nan 8.180 nan 0.000 0.512 238 I N 0.115 120.839 120.570 0.255 0.000 2.233 238 I HA -0.314 3.857 4.170 0.001 0.000 0.243 238 I C 2.359 178.349 176.117 -0.213 0.000 1.093 238 I CA 1.197 62.481 61.300 -0.026 0.000 1.380 238 I CB -0.799 37.307 38.000 0.176 0.000 1.067 238 I HN -0.061 nan 8.210 nan 0.000 0.413 239 L N 0.542 121.696 121.223 -0.115 0.000 2.265 239 L HA -0.201 4.140 4.340 0.001 0.000 0.215 239 L C 2.483 179.216 176.870 -0.229 0.000 1.117 239 L CA 1.029 55.768 54.840 -0.168 0.000 0.782 239 L CB -0.581 41.427 42.059 -0.084 0.000 0.914 239 L HN 0.313 nan 8.230 nan 0.000 0.441 240 E N 0.679 120.740 120.200 -0.231 0.000 2.076 240 E HA -0.154 4.197 4.350 0.001 0.000 0.190 240 E C 2.043 178.433 176.600 -0.350 0.000 0.979 240 E CA 1.176 57.429 56.400 -0.244 0.000 0.807 240 E CB 0.131 29.714 29.700 -0.195 0.000 0.761 240 E HN 0.086 nan 8.360 nan 0.000 0.454 241 K N -0.193 119.892 120.400 -0.524 0.000 2.296 241 K HA 0.024 4.344 4.320 0.001 0.000 0.200 241 K C 1.884 178.101 176.600 -0.639 0.000 1.048 241 K CA 1.482 57.451 56.287 -0.530 0.000 0.966 241 K CB -0.155 31.904 32.500 -0.734 0.000 0.754 241 K HN 0.419 nan 8.250 nan 0.000 0.466 242 T N -2.294 111.719 114.554 -0.901 0.000 3.069 242 T HA 0.044 4.395 4.350 0.001 0.000 0.252 242 T C 0.831 174.982 174.700 -0.915 0.000 1.053 242 T CA -0.350 60.729 62.100 -1.702 0.000 0.964 242 T CB 0.214 68.053 68.868 -1.714 0.000 1.005 242 T HN 0.078 nan 8.240 nan 0.000 0.532 243 Q N 1.539 121.048 119.800 -0.484 0.000 2.310 243 Q HA 0.313 4.653 4.340 0.001 0.000 0.315 243 Q C 0.271 176.190 176.000 -0.135 0.000 1.081 243 Q CA -0.128 55.525 55.803 -0.251 0.000 0.981 243 Q CB 0.243 28.878 28.738 -0.171 0.000 1.184 243 Q HN 0.606 nan 8.270 nan 0.000 0.389 244 A N 3.393 126.170 122.820 -0.072 0.000 2.587 244 A HA 0.265 4.585 4.320 0.001 0.000 0.235 244 A C 0.037 177.633 177.584 0.020 0.000 1.044 244 A CA 0.344 52.383 52.037 0.003 0.000 0.754 244 A CB -0.159 18.843 19.000 0.003 0.000 0.968 244 A HN 0.745 nan 8.150 nan 0.000 0.509 245 V N 0.000 119.948 119.914 0.057 0.000 2.409 245 V HA 0.000 4.121 4.120 0.001 0.000 0.244 245 V CA 0.000 62.330 62.300 0.050 0.000 1.235 245 V CB 0.000 31.869 31.823 0.077 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556