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 2h34_1_B DATA FIRST_RESID 14 DATA SEQUENCE GPYRLRRLVG RGGXGDVYEA EDTVRERIVA LKLXSETLSS DPVFRTRXQR DATA SEQUENCE EARTAGRLQE PHVVPIHDFG EIDGQLYVDX RLINGVDLAA XLRRQGPLAP DATA SEQUENCE PRAVAIVRQI GSALDAAHAA GATHRDVKPE NILVSADDFA YLVDFGIXXX DATA SEQUENCE XXXXXXXXXX XXXGTLYYXA PERFSEXXXX YRADIYALTC VLYECLTGSP DATA SEQUENCE PYQGDQLSVX GAHINQAIPR PSTVRPGIPV AFDAVIARGX AKNPEDRYVT DATA SEQUENCE CGDLSAAAHA ALA 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 14 G C 0.000 174.783 174.900 -0.195 0.000 0.946 14 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 15 P HA 0.141 nan 4.420 nan 0.000 0.234 15 P C -0.604 176.436 177.300 -0.433 0.000 1.167 15 P CA 0.536 63.378 63.100 -0.430 0.000 0.763 15 P CB -0.134 31.216 31.700 -0.582 0.000 0.835 16 Y N 0.355 120.587 120.300 -0.113 0.000 2.323 16 Y HA 0.394 4.946 4.550 0.003 0.000 0.331 16 Y C 1.286 177.134 175.900 -0.086 0.000 1.092 16 Y CA -0.981 57.061 58.100 -0.096 0.000 1.150 16 Y CB 1.270 39.660 38.460 -0.118 0.000 1.200 16 Y HN -0.348 nan 8.280 nan 0.000 0.472 17 R N 3.250 123.803 120.500 0.089 0.000 2.346 17 R HA 0.470 4.816 4.340 0.010 0.000 0.311 17 R C -1.002 175.309 176.300 0.018 0.000 0.983 17 R CA -0.816 55.300 56.100 0.027 0.000 0.880 17 R CB 1.249 31.554 30.300 0.009 0.000 1.100 17 R HN 0.625 nan 8.270 nan 0.000 0.453 18 L N 2.898 124.100 121.223 -0.035 0.000 2.421 18 L HA 0.445 4.791 4.340 0.010 0.000 0.263 18 L C 0.903 177.754 176.870 -0.033 0.000 1.122 18 L CA -0.023 54.769 54.840 -0.080 0.000 0.804 18 L CB 0.743 42.671 42.059 -0.219 0.000 1.150 18 L HN 0.534 nan 8.230 nan 0.000 0.457 19 R N -0.034 120.475 120.500 0.016 0.000 3.270 19 R HA 0.624 4.970 4.340 0.010 0.000 0.252 19 R C -0.624 175.775 176.300 0.164 0.000 1.331 19 R CA -1.105 55.035 56.100 0.066 0.000 1.028 19 R CB 0.455 30.791 30.300 0.060 0.000 1.450 19 R HN 0.511 nan 8.270 nan 0.000 0.471 20 R N 1.318 121.896 120.500 0.129 0.000 2.537 20 R HA 0.049 4.395 4.340 0.010 0.000 0.281 20 R C 0.009 176.396 176.300 0.145 0.000 0.988 20 R CA 0.181 56.357 56.100 0.127 0.000 1.077 20 R CB -1.059 29.279 30.300 0.063 0.000 0.932 20 R HN 0.435 nan 8.270 nan 0.000 0.409 21 L N 3.646 124.915 121.223 0.077 0.000 2.453 21 L HA 0.306 4.652 4.340 0.010 0.000 0.272 21 L C 1.297 178.048 176.870 -0.198 0.000 1.182 21 L CA 1.174 55.839 54.840 -0.292 0.000 0.858 21 L CB 1.565 43.455 42.059 -0.282 0.000 1.120 21 L HN 0.705 nan 8.230 nan 0.000 0.474 22 V N 1.239 120.993 119.914 -0.266 0.000 3.368 22 V HA 0.702 4.828 4.120 0.010 0.000 0.255 22 V C 0.536 176.581 176.094 -0.081 0.000 1.466 22 V CA 0.449 62.678 62.300 -0.118 0.000 1.095 22 V CB -0.181 31.608 31.823 -0.057 0.000 0.899 22 V HN 0.906 nan 8.190 nan 0.000 0.440 23 G N -0.079 108.606 108.800 -0.192 0.000 2.695 23 G HA2 0.743 4.709 3.960 0.010 0.000 0.290 23 G HA3 0.743 4.709 3.960 0.010 0.000 0.290 23 G C -1.663 173.139 174.900 -0.163 0.000 1.410 23 G CA -1.037 44.011 45.100 -0.087 0.000 0.844 23 G HN 0.270 nan 8.290 nan 0.000 0.478 24 R N -0.359 120.140 120.500 -0.002 0.000 2.512 24 R HA 0.549 4.895 4.340 0.010 0.000 0.291 24 R C 0.262 176.624 176.300 0.103 0.000 1.097 24 R CA -0.271 55.821 56.100 -0.013 0.000 0.940 24 R CB 1.504 31.801 30.300 -0.006 0.000 1.198 24 R HN 0.907 nan 8.270 nan 0.000 0.429 25 G N 1.127 109.973 108.800 0.077 0.000 2.535 25 G HA2 0.476 4.442 3.960 0.010 0.000 0.303 25 G HA3 0.476 4.442 3.960 0.010 0.000 0.303 25 G C -0.036 174.913 174.900 0.081 0.000 1.237 25 G CA -0.410 44.774 45.100 0.139 0.000 0.986 25 G HN 0.624 nan 8.290 nan 0.000 0.494 29 D N 0.321 120.685 120.400 -0.060 0.000 2.391 29 D HA 0.489 5.134 4.640 0.010 0.000 0.245 29 D C -0.133 176.031 176.300 -0.227 0.000 1.069 29 D CA -0.293 53.620 54.000 -0.145 0.000 0.831 29 D CB 2.316 43.079 40.800 -0.061 0.000 1.204 29 D HN 0.246 nan 8.370 nan 0.000 0.503 30 V N 2.890 122.546 119.914 -0.430 0.000 2.383 30 V HA 0.296 4.422 4.120 0.010 0.000 0.275 30 V C -0.632 175.192 176.094 -0.451 0.000 1.036 30 V CA -0.503 61.529 62.300 -0.446 0.000 0.889 30 V CB 0.120 31.483 31.823 -0.767 0.000 0.985 30 V HN 0.395 nan 8.190 nan 0.000 0.459 31 Y N 1.633 121.841 120.300 -0.154 0.000 2.509 31 Y HA 0.422 4.975 4.550 0.004 0.000 0.341 31 Y C 0.509 176.356 175.900 -0.089 0.000 1.038 31 Y CA -0.814 57.227 58.100 -0.099 0.000 1.089 31 Y CB 1.518 39.930 38.460 -0.080 0.000 1.241 31 Y HN 0.605 nan 8.280 nan 0.000 0.468 32 E N 1.435 121.702 120.200 0.113 0.000 2.360 32 E HA 0.560 4.916 4.350 0.010 0.000 0.269 32 E C -1.159 175.484 176.600 0.072 0.000 1.022 32 E CA -0.176 56.264 56.400 0.067 0.000 0.887 32 E CB 0.574 30.308 29.700 0.056 0.000 0.990 32 E HN 0.693 nan 8.360 nan 0.000 0.426 33 A N 4.169 127.012 122.820 0.037 0.000 2.515 33 A HA 0.300 4.626 4.320 0.010 0.000 0.298 33 A C -1.148 176.479 177.584 0.073 0.000 1.059 33 A CA -0.691 51.364 52.037 0.030 0.000 0.698 33 A CB 1.683 20.648 19.000 -0.059 0.000 1.289 33 A HN 0.694 nan 8.150 nan 0.000 0.404 34 E N 1.999 122.258 120.200 0.098 0.000 2.055 34 E HA 0.130 4.486 4.350 0.010 0.000 0.274 34 E C -1.137 175.563 176.600 0.166 0.000 0.949 34 E CA -0.476 55.986 56.400 0.104 0.000 0.775 34 E CB 0.689 30.422 29.700 0.055 0.000 1.097 34 E HN 0.622 nan 8.360 nan 0.000 0.404 35 D N 4.163 124.687 120.400 0.208 0.000 2.346 35 D HA -0.042 4.604 4.640 0.010 0.000 0.267 35 D C 1.060 177.360 176.300 -0.000 0.000 1.320 35 D CA 0.172 54.255 54.000 0.138 0.000 0.951 35 D CB 0.997 41.897 40.800 0.167 0.000 1.079 35 D HN 0.527 nan 8.370 nan 0.000 0.509 36 T N 0.248 114.768 114.554 -0.057 0.000 2.995 36 T HA -0.082 4.274 4.350 0.010 0.000 0.269 36 T C 1.929 176.585 174.700 -0.074 0.000 1.091 36 T CA 0.389 62.455 62.100 -0.057 0.000 1.128 36 T CB 0.061 68.891 68.868 -0.063 0.000 0.891 36 T HN 0.210 nan 8.240 nan 0.000 0.492 37 V N 1.578 121.425 119.914 -0.112 0.000 2.488 37 V HA 0.070 4.196 4.120 0.010 0.000 0.246 37 V C 2.513 178.564 176.094 -0.072 0.000 1.046 37 V CA 1.389 63.627 62.300 -0.102 0.000 1.053 37 V CB -0.413 31.325 31.823 -0.141 0.000 0.679 37 V HN 0.461 nan 8.190 nan 0.000 0.458 38 R N -0.704 119.757 120.500 -0.065 0.000 2.397 38 R HA 0.266 4.612 4.340 0.010 0.000 0.241 38 R C 0.140 176.418 176.300 -0.037 0.000 0.914 38 R CA -0.070 56.000 56.100 -0.051 0.000 1.071 38 R CB 0.315 30.580 30.300 -0.059 0.000 1.116 38 R HN 0.395 nan 8.270 nan 0.000 0.524 39 E N 1.357 121.540 120.200 -0.028 0.000 2.340 39 E HA -0.217 4.139 4.350 0.010 0.000 0.240 39 E C -0.820 175.776 176.600 -0.006 0.000 1.154 39 E CA 0.632 57.023 56.400 -0.016 0.000 0.717 39 E CB -0.822 28.867 29.700 -0.019 0.000 1.250 39 E HN 0.484 nan 8.360 nan 0.000 0.386 40 R N -0.788 119.716 120.500 0.006 0.000 2.739 40 R HA 0.720 5.066 4.340 0.010 0.000 0.271 40 R C -0.804 175.523 176.300 0.046 0.000 1.010 40 R CA -1.028 55.082 56.100 0.016 0.000 0.897 40 R CB 1.156 31.452 30.300 -0.006 0.000 1.236 40 R HN -0.018 nan 8.270 nan 0.000 0.466 41 I N 2.093 122.692 120.570 0.048 0.000 2.353 41 I HA 0.412 4.587 4.170 0.010 0.000 0.293 41 I C -0.065 176.099 176.117 0.079 0.000 0.992 41 I CA -0.852 60.484 61.300 0.060 0.000 1.268 41 I CB 1.861 39.888 38.000 0.045 0.000 1.387 41 I HN 0.527 nan 8.210 nan 0.000 0.478 42 V N 2.543 122.509 119.914 0.086 0.000 3.040 42 V HA 0.869 4.994 4.120 0.010 0.000 0.312 42 V C -0.126 175.991 176.094 0.037 0.000 1.115 42 V CA -1.076 61.286 62.300 0.104 0.000 0.998 42 V CB 1.667 33.596 31.823 0.178 0.000 1.042 42 V HN 0.772 nan 8.190 nan 0.000 0.433 43 A N 3.163 125.994 122.820 0.019 0.000 2.347 43 A HA 0.736 5.062 4.320 0.010 0.000 0.287 43 A C -0.669 176.878 177.584 -0.062 0.000 1.199 43 A CA -0.143 51.879 52.037 -0.024 0.000 0.851 43 A CB 0.098 19.084 19.000 -0.022 0.000 1.118 43 A HN 1.297 nan 8.150 nan 0.000 0.525 44 L N 2.624 123.796 121.223 -0.085 0.000 2.365 44 L HA 0.569 4.915 4.340 0.010 0.000 0.273 44 L C -0.201 176.629 176.870 -0.066 0.000 1.000 44 L CA -0.286 54.481 54.840 -0.121 0.000 0.819 44 L CB 1.664 43.561 42.059 -0.269 0.000 1.284 44 L HN 0.650 nan 8.230 nan 0.000 0.418 45 K N 5.617 125.990 120.400 -0.044 0.000 2.323 45 K HA 0.557 4.883 4.320 0.010 0.000 0.259 45 K C -1.473 175.161 176.600 0.056 0.000 0.947 45 K CA -0.533 55.727 56.287 -0.044 0.000 0.819 45 K CB 1.134 33.565 32.500 -0.116 0.000 1.109 45 K HN 0.689 nan 8.250 nan 0.000 0.429 49 E N 0.624 120.818 120.200 -0.011 0.000 3.146 49 E HA -0.164 4.192 4.350 0.010 0.000 0.277 49 E C -0.007 176.574 176.600 -0.033 0.000 1.003 49 E CA 1.579 57.961 56.400 -0.030 0.000 0.861 49 E CB -2.809 26.858 29.700 -0.055 0.000 1.436 49 E HN 1.130 nan 8.360 nan 0.000 0.455 50 T N -0.276 114.270 114.554 -0.013 0.000 3.398 50 T HA -0.234 4.122 4.350 0.010 0.000 0.408 50 T C 0.935 175.617 174.700 -0.029 0.000 0.769 50 T CA 0.860 62.957 62.100 -0.006 0.000 2.018 50 T CB -0.861 68.009 68.868 0.003 0.000 1.703 50 T HN 0.148 nan 8.240 nan 0.000 0.639 51 L N 1.648 122.840 121.223 -0.052 0.000 2.465 51 L HA 0.047 4.393 4.340 0.010 0.000 0.224 51 L C 2.367 179.229 176.870 -0.013 0.000 1.145 51 L CA 1.968 56.744 54.840 -0.107 0.000 0.834 51 L CB -0.754 41.205 42.059 -0.168 0.000 0.944 51 L HN 0.732 nan 8.230 nan 0.000 0.451 52 S N -2.032 113.681 115.700 0.023 0.000 2.537 52 S HA -0.122 4.354 4.470 0.010 0.000 0.240 52 S C 1.876 176.510 174.600 0.056 0.000 0.981 52 S CA 1.096 59.328 58.200 0.054 0.000 0.948 52 S CB -0.476 62.757 63.200 0.055 0.000 0.759 52 S HN 0.632 nan 8.310 nan 0.000 0.531 53 S N 1.637 117.361 115.700 0.040 0.000 2.460 53 S HA 0.049 4.525 4.470 0.010 0.000 0.226 53 S C 0.393 175.027 174.600 0.057 0.000 1.057 53 S CA -0.046 58.178 58.200 0.039 0.000 0.948 53 S CB -0.761 62.452 63.200 0.021 0.000 0.822 53 S HN 0.733 nan 8.310 nan 0.000 0.512 54 D N 3.209 123.651 120.400 0.070 0.000 2.383 54 D HA 0.236 4.881 4.640 0.010 0.000 0.252 54 D C -2.184 174.217 176.300 0.169 0.000 1.166 54 D CA -1.825 52.245 54.000 0.118 0.000 0.879 54 D CB 0.743 41.627 40.800 0.139 0.000 1.164 54 D HN 0.062 nan 8.370 nan 0.000 0.462 55 P HA -0.169 nan 4.420 nan 0.000 0.215 55 P C 1.675 179.018 177.300 0.072 0.000 1.153 55 P CA 0.655 63.803 63.100 0.080 0.000 0.853 55 P CB 0.151 31.880 31.700 0.048 0.000 0.788 56 V N -1.884 118.069 119.914 0.065 0.000 2.439 56 V HA -0.255 3.871 4.120 0.010 0.000 0.253 56 V C 1.977 177.922 176.094 -0.250 0.000 1.074 56 V CA 1.925 64.163 62.300 -0.102 0.000 1.076 56 V CB -1.384 30.336 31.823 -0.172 0.000 0.664 56 V HN 0.013 nan 8.190 nan 0.000 0.461 57 F N -0.192 119.758 119.950 -0.001 0.000 2.419 57 F HA 0.202 4.735 4.527 0.010 0.000 0.283 57 F C 2.401 178.201 175.800 -0.002 0.000 1.044 57 F CA 0.638 58.637 58.000 -0.002 0.000 1.376 57 F CB -0.628 38.373 39.000 0.002 0.000 1.131 57 F HN -0.062 nan 8.300 nan 0.000 0.585 58 R N 0.742 121.363 120.500 0.201 0.000 2.226 58 R HA -0.156 4.190 4.340 0.010 0.000 0.246 58 R C 1.225 177.561 176.300 0.060 0.000 1.161 58 R CA 2.287 58.452 56.100 0.108 0.000 0.997 58 R CB -1.041 29.314 30.300 0.092 0.000 0.870 58 R HN 0.271 nan 8.270 nan 0.000 0.465 59 T N -1.238 113.337 114.554 0.035 0.000 3.033 59 T HA 0.246 4.602 4.350 0.010 0.000 0.248 59 T C 1.325 176.010 174.700 -0.024 0.000 1.040 59 T CA 0.706 62.806 62.100 -0.000 0.000 1.133 59 T CB -0.226 68.632 68.868 -0.018 0.000 0.895 59 T HN 0.462 nan 8.240 nan 0.000 0.465 63 R N 1.161 121.619 120.500 -0.070 0.000 2.200 63 R HA 0.080 4.426 4.340 0.010 0.000 0.208 63 R C 1.390 177.625 176.300 -0.108 0.000 1.033 63 R CA 1.404 57.459 56.100 -0.075 0.000 1.000 63 R CB -0.572 29.700 30.300 -0.046 0.000 0.906 63 R HN 0.357 nan 8.270 nan 0.000 0.462 64 E N 0.309 120.444 120.200 -0.108 0.000 2.072 64 E HA -0.080 4.276 4.350 0.010 0.000 0.191 64 E C 2.508 178.989 176.600 -0.199 0.000 0.985 64 E CA 1.041 57.376 56.400 -0.108 0.000 0.801 64 E CB -0.171 29.491 29.700 -0.065 0.000 0.750 64 E HN 0.618 nan 8.360 nan 0.000 0.452 65 A N 1.945 124.575 122.820 -0.316 0.000 1.908 65 A HA -0.214 4.112 4.320 0.010 0.000 0.218 65 A C 2.092 179.136 177.584 -0.900 0.000 1.181 65 A CA 1.269 52.908 52.037 -0.663 0.000 0.627 65 A CB -0.400 18.087 19.000 -0.854 0.000 0.818 65 A HN 0.094 nan 8.150 nan 0.000 0.445 66 R N -0.823 119.331 120.500 -0.578 0.000 2.075 66 R HA -0.081 4.265 4.340 0.010 0.000 0.232 66 R C 2.233 178.454 176.300 -0.131 0.000 1.126 66 R CA 1.793 57.736 56.100 -0.261 0.000 0.963 66 R CB -1.245 29.031 30.300 -0.040 0.000 0.858 66 R HN 0.543 nan 8.270 nan 0.000 0.435 67 T N 1.699 116.178 114.554 -0.125 0.000 2.643 67 T HA -0.140 4.216 4.350 0.010 0.000 0.264 67 T C 2.108 176.770 174.700 -0.063 0.000 1.045 67 T CA 1.619 63.679 62.100 -0.067 0.000 1.155 67 T CB -0.445 68.390 68.868 -0.055 0.000 0.863 67 T HN 0.385 nan 8.240 nan 0.000 0.420 68 A N 1.598 124.358 122.820 -0.099 0.000 1.903 68 A HA -0.079 4.247 4.320 0.010 0.000 0.219 68 A C 2.646 180.209 177.584 -0.034 0.000 1.191 68 A CA 2.248 54.244 52.037 -0.069 0.000 0.638 68 A CB -1.561 17.383 19.000 -0.093 0.000 0.823 68 A HN 0.552 nan 8.150 nan 0.000 0.451 69 G N -1.330 107.441 108.800 -0.048 0.000 2.432 69 G HA2 -0.213 3.753 3.960 0.010 0.000 0.219 69 G HA3 -0.213 3.753 3.960 0.010 0.000 0.219 69 G C 1.737 176.692 174.900 0.092 0.000 1.135 69 G CA 0.913 46.070 45.100 0.095 0.000 0.767 69 G HN 0.577 nan 8.290 nan 0.000 0.550 70 R N -0.778 119.753 120.500 0.053 0.000 2.193 70 R HA 0.217 4.563 4.340 0.010 0.000 0.213 70 R C 0.462 176.784 176.300 0.036 0.000 1.055 70 R CA -0.298 55.831 56.100 0.048 0.000 0.995 70 R CB -0.167 30.152 30.300 0.033 0.000 0.893 70 R HN 0.268 nan 8.270 nan 0.000 0.459 71 L N 1.604 122.843 121.223 0.027 0.000 2.462 71 L HA -0.023 4.323 4.340 0.010 0.000 0.272 71 L C 0.983 177.876 176.870 0.038 0.000 1.166 71 L CA 0.378 55.233 54.840 0.026 0.000 0.880 71 L CB 0.879 42.948 42.059 0.018 0.000 1.142 71 L HN 0.065 nan 8.230 nan 0.000 0.473 72 Q N 0.961 120.783 119.800 0.037 0.000 2.319 72 Q HA 0.062 4.408 4.340 0.010 0.000 0.202 72 Q C 0.042 176.067 176.000 0.042 0.000 0.896 72 Q CA 0.044 55.870 55.803 0.039 0.000 0.942 72 Q CB 0.456 29.214 28.738 0.034 0.000 1.083 72 Q HN 0.411 nan 8.270 nan 0.000 0.510 73 E N 1.728 121.957 120.200 0.048 0.000 2.223 73 E HA 0.035 4.391 4.350 0.010 0.000 0.282 73 E C -1.797 174.839 176.600 0.059 0.000 1.046 73 E CA -2.037 54.397 56.400 0.057 0.000 0.857 73 E CB 1.116 30.855 29.700 0.065 0.000 1.055 73 E HN 0.055 nan 8.360 nan 0.000 0.409 74 P HA -0.116 nan 4.420 nan 0.000 0.226 74 P C -0.072 177.167 177.300 -0.101 0.000 1.146 74 P CA 1.124 64.194 63.100 -0.049 0.000 0.773 74 P CB 0.074 31.696 31.700 -0.130 0.000 0.772 75 H N -0.670 118.450 119.070 0.083 0.000 2.524 75 H HA 0.264 4.826 4.556 0.010 0.000 0.299 75 H C 0.270 175.659 175.328 0.101 0.000 1.074 75 H CA -0.476 55.529 56.048 -0.073 0.000 1.115 75 H CB -0.132 29.450 29.762 -0.299 0.000 1.522 75 H HN -0.024 nan 8.280 nan 0.000 0.543 76 V N -2.195 117.896 119.914 0.295 0.000 2.577 76 V HA 0.386 4.512 4.120 0.010 0.000 0.303 76 V C 0.123 176.376 176.094 0.264 0.000 1.042 76 V CA -1.325 61.120 62.300 0.240 0.000 0.872 76 V CB 1.610 33.487 31.823 0.091 0.000 0.998 76 V HN -0.072 nan 8.190 nan 0.000 0.423 77 V N 6.365 126.380 119.914 0.167 0.000 2.539 77 V HA 0.106 4.232 4.120 0.010 0.000 0.300 77 V C -1.687 174.391 176.094 -0.027 0.000 1.019 77 V CA -0.141 62.129 62.300 -0.050 0.000 1.160 77 V CB 0.041 31.775 31.823 -0.149 0.000 0.901 77 V HN 0.902 nan 8.190 nan 0.000 0.481 78 P HA 0.123 nan 4.420 nan 0.000 0.264 78 P C -0.394 176.823 177.300 -0.139 0.000 1.193 78 P CA 0.067 63.139 63.100 -0.047 0.000 0.763 78 P CB 0.252 31.934 31.700 -0.031 0.000 0.810 79 I N 4.092 124.637 120.570 -0.043 0.000 2.304 79 I HA 0.118 4.294 4.170 0.010 0.000 0.291 79 I C 1.560 177.725 176.117 0.081 0.000 1.018 79 I CA -0.150 61.145 61.300 -0.009 0.000 1.260 79 I CB 0.415 38.472 38.000 0.095 0.000 1.390 79 I HN 0.568 nan 8.210 nan 0.000 0.475 80 H N 3.243 122.397 119.070 0.140 0.000 2.307 80 H HA -0.010 4.551 4.556 0.008 0.000 0.303 80 H C 0.140 175.541 175.328 0.121 0.000 1.073 80 H CA 0.932 57.053 56.048 0.122 0.000 1.338 80 H CB 0.449 30.285 29.762 0.124 0.000 1.389 80 H HN 0.549 nan 8.280 nan 0.000 0.503 81 D N -1.495 119.083 120.400 0.295 0.000 2.622 81 D HA 0.202 4.847 4.640 0.010 0.000 0.255 81 D C -1.758 174.640 176.300 0.163 0.000 1.246 81 D CA -0.742 53.330 54.000 0.120 0.000 0.795 81 D CB 1.664 42.586 40.800 0.204 0.000 1.369 81 D HN 0.074 nan 8.370 nan 0.000 0.425 82 F N -0.398 119.485 119.950 -0.111 0.000 2.622 82 F HA 0.792 5.324 4.527 0.008 0.000 0.318 82 F C -0.149 175.385 175.800 -0.444 0.000 1.135 82 F CA -0.593 57.148 58.000 -0.432 0.000 1.015 82 F CB 1.430 40.280 39.000 -0.250 0.000 1.275 82 F HN 0.456 nan 8.300 nan 0.000 0.457 83 G N 1.970 110.337 108.800 -0.721 0.000 2.753 83 G HA2 0.621 4.587 3.960 0.010 0.000 0.303 83 G HA3 0.621 4.587 3.960 0.010 0.000 0.303 83 G C -2.155 172.666 174.900 -0.130 0.000 1.242 83 G CA -0.916 44.041 45.100 -0.239 0.000 0.810 83 G HN 0.898 nan 8.290 nan 0.000 0.515 84 E N -1.043 119.238 120.200 0.135 0.000 2.210 84 E HA 0.690 5.046 4.350 0.010 0.000 0.266 84 E C -1.673 175.096 176.600 0.282 0.000 0.883 84 E CA -0.757 55.786 56.400 0.239 0.000 0.761 84 E CB 2.865 32.645 29.700 0.133 0.000 1.156 84 E HN 0.361 nan 8.360 nan 0.000 0.412 85 I N 2.211 122.959 120.570 0.298 0.000 2.545 85 I HA 0.219 4.395 4.170 0.010 0.000 0.292 85 I C -0.892 175.277 176.117 0.086 0.000 1.040 85 I CA -0.192 61.196 61.300 0.147 0.000 1.068 85 I CB 1.617 39.652 38.000 0.059 0.000 1.251 85 I HN 0.615 nan 8.210 nan 0.000 0.424 86 D N 6.058 126.488 120.400 0.050 0.000 2.697 86 D HA -0.195 4.451 4.640 0.010 0.000 0.235 86 D C 1.017 177.343 176.300 0.043 0.000 1.167 86 D CA 1.577 55.597 54.000 0.032 0.000 0.656 86 D CB -0.826 39.982 40.800 0.014 0.000 1.025 86 D HN 1.167 nan 8.370 nan 0.000 0.419 87 G N -0.105 108.727 108.800 0.053 0.000 3.444 87 G HA2 -0.406 3.560 3.960 0.010 0.000 0.222 87 G HA3 -0.406 3.560 3.960 0.010 0.000 0.222 87 G C 0.410 175.353 174.900 0.071 0.000 1.358 87 G CA 0.543 45.675 45.100 0.052 0.000 0.880 87 G HN 0.516 nan 8.290 nan 0.000 0.555 88 Q N 0.776 120.625 119.800 0.081 0.000 2.337 88 Q HA 0.581 4.927 4.340 0.010 0.000 0.270 88 Q C 0.499 176.596 176.000 0.163 0.000 1.002 88 Q CA -0.084 55.780 55.803 0.101 0.000 0.888 88 Q CB 0.822 29.614 28.738 0.091 0.000 1.222 88 Q HN 0.525 nan 8.270 nan 0.000 0.400 89 L N 4.036 125.341 121.223 0.137 0.000 2.371 89 L HA 0.318 4.664 4.340 0.010 0.000 0.272 89 L C -0.596 176.388 176.870 0.189 0.000 1.124 89 L CA -0.440 54.483 54.840 0.137 0.000 0.816 89 L CB 0.125 42.226 42.059 0.069 0.000 1.129 89 L HN 0.640 nan 8.230 nan 0.000 0.448 90 Y N 1.249 121.603 120.300 0.091 0.000 2.576 90 Y HA 0.817 5.375 4.550 0.013 0.000 0.346 90 Y C -1.079 174.881 175.900 0.100 0.000 1.018 90 Y CA -1.382 56.759 58.100 0.069 0.000 1.050 90 Y CB 1.232 39.728 38.460 0.059 0.000 1.280 90 Y HN 0.120 nan 8.280 nan 0.000 0.474 91 V N 2.439 122.429 119.914 0.127 0.000 2.604 91 V HA 0.399 4.525 4.120 0.010 0.000 0.305 91 V C -0.860 175.347 176.094 0.189 0.000 1.043 91 V CA -0.494 61.862 62.300 0.094 0.000 0.888 91 V CB 1.443 33.280 31.823 0.023 0.000 0.995 91 V HN 0.942 nan 8.190 nan 0.000 0.429 95 L N 5.142 126.364 121.223 -0.002 0.000 2.278 95 L HA 0.497 4.843 4.340 0.010 0.000 0.287 95 L C -1.246 175.595 176.870 -0.048 0.000 1.072 95 L CA 0.111 54.944 54.840 -0.012 0.000 0.819 95 L CB 0.854 42.930 42.059 0.027 0.000 1.176 95 L HN 0.546 nan 8.230 nan 0.000 0.435 96 I N 6.132 126.651 120.570 -0.086 0.000 2.389 96 I HA 0.368 4.544 4.170 0.010 0.000 0.288 96 I C -0.340 175.770 176.117 -0.011 0.000 0.999 96 I CA -0.278 60.966 61.300 -0.094 0.000 1.129 96 I CB 1.390 39.216 38.000 -0.290 0.000 1.288 96 I HN 0.683 nan 8.210 nan 0.000 0.444 97 N N 5.386 124.100 118.700 0.023 0.000 2.473 97 N HA 0.802 5.548 4.740 0.010 0.000 0.291 97 N C -0.200 175.350 175.510 0.067 0.000 1.083 97 N CA -0.473 52.603 53.050 0.043 0.000 0.951 97 N CB 2.599 41.109 38.487 0.037 0.000 1.164 97 N HN 0.702 nan 8.380 nan 0.000 0.480 98 G N -0.336 108.505 108.800 0.069 0.000 2.500 98 G HA2 0.461 4.427 3.960 0.010 0.000 0.299 98 G HA3 0.461 4.427 3.960 0.010 0.000 0.299 98 G C -1.512 173.424 174.900 0.059 0.000 1.242 98 G CA -0.200 44.947 45.100 0.078 0.000 0.859 98 G HN 0.793 nan 8.290 nan 0.000 0.481 99 V N -1.072 118.874 119.914 0.054 0.000 2.876 99 V HA 0.749 4.875 4.120 0.010 0.000 0.312 99 V C -0.764 175.347 176.094 0.030 0.000 1.085 99 V CA -0.616 61.706 62.300 0.038 0.000 0.945 99 V CB 1.545 33.385 31.823 0.028 0.000 1.017 99 V HN 1.087 nan 8.190 nan 0.000 0.428 100 D N 2.013 122.424 120.400 0.020 0.000 2.341 100 D HA 0.261 4.907 4.640 0.010 0.000 0.245 100 D C 0.881 177.178 176.300 -0.005 0.000 1.106 100 D CA -0.621 53.381 54.000 0.003 0.000 0.905 100 D CB 1.426 42.225 40.800 -0.001 0.000 1.202 100 D HN 0.497 nan 8.370 nan 0.000 0.426 101 L N 2.196 123.406 121.223 -0.022 0.000 2.127 101 L HA -0.088 4.258 4.340 0.010 0.000 0.211 101 L C 2.098 178.954 176.870 -0.024 0.000 1.089 101 L CA 2.091 56.913 54.840 -0.031 0.000 0.757 101 L CB -0.959 41.068 42.059 -0.054 0.000 0.899 101 L HN 0.706 nan 8.230 nan 0.000 0.434 102 A N -0.317 122.493 122.820 -0.016 0.000 1.873 102 A HA 0.182 4.508 4.320 0.010 0.000 0.215 102 A C 1.699 179.284 177.584 0.001 0.000 1.186 102 A CA 0.950 52.986 52.037 -0.002 0.000 0.616 102 A CB -1.116 17.893 19.000 0.015 0.000 0.823 102 A HN 0.517 nan 8.150 nan 0.000 0.442 106 R N 1.133 121.623 120.500 -0.016 0.000 2.062 106 R HA -0.075 4.271 4.340 0.010 0.000 0.229 106 R C 2.023 178.316 176.300 -0.011 0.000 1.128 106 R CA 1.389 57.481 56.100 -0.013 0.000 0.960 106 R CB -0.464 29.833 30.300 -0.004 0.000 0.855 106 R HN 0.196 nan 8.270 nan 0.000 0.432 107 R N 0.948 121.444 120.500 -0.007 0.000 2.094 107 R HA -0.209 4.137 4.340 0.010 0.000 0.239 107 R C 2.063 178.357 176.300 -0.010 0.000 1.137 107 R CA 2.521 58.618 56.100 -0.005 0.000 0.943 107 R CB -0.092 30.207 30.300 -0.002 0.000 0.850 107 R HN 0.525 nan 8.270 nan 0.000 0.433 108 Q N -1.391 118.400 119.800 -0.015 0.000 2.080 108 Q HA 0.302 4.648 4.340 0.010 0.000 0.195 108 Q C 0.865 176.848 176.000 -0.027 0.000 0.989 108 Q CA 0.558 56.349 55.803 -0.020 0.000 0.838 108 Q CB 0.462 29.187 28.738 -0.022 0.000 0.915 108 Q HN 0.512 nan 8.270 nan 0.000 0.482 109 G N 0.025 108.804 108.800 -0.035 0.000 2.373 109 G HA2 0.065 4.031 3.960 0.010 0.000 0.250 109 G HA3 0.065 4.031 3.960 0.010 0.000 0.250 109 G C -2.912 171.951 174.900 -0.061 0.000 1.304 109 G CA -1.152 43.920 45.100 -0.045 0.000 0.948 109 G HN 0.009 nan 8.290 nan 0.000 0.474 110 P HA 0.417 nan 4.420 nan 0.000 0.268 110 P C -0.095 177.147 177.300 -0.096 0.000 1.208 110 P CA -0.043 62.995 63.100 -0.104 0.000 0.777 110 P CB 0.404 32.031 31.700 -0.121 0.000 0.875 111 L N 1.266 122.423 121.223 -0.110 0.000 2.343 111 L HA 0.510 4.856 4.340 0.010 0.000 0.275 111 L C 0.804 177.607 176.870 -0.112 0.000 1.056 111 L CA -1.267 53.516 54.840 -0.097 0.000 0.804 111 L CB 0.888 42.893 42.059 -0.090 0.000 1.203 111 L HN 0.386 nan 8.230 nan 0.000 0.440 112 A N 3.434 126.202 122.820 -0.087 0.000 2.567 112 A HA 0.144 4.470 4.320 0.010 0.000 0.240 112 A C -1.655 175.870 177.584 -0.099 0.000 1.053 112 A CA -0.711 51.275 52.037 -0.085 0.000 0.755 112 A CB -0.251 18.715 19.000 -0.058 0.000 0.978 112 A HN 0.618 nan 8.150 nan 0.000 0.507 113 P HA -0.107 nan 4.420 nan 0.000 0.215 113 P C -1.450 175.823 177.300 -0.044 0.000 1.153 113 P CA 1.389 64.410 63.100 -0.131 0.000 0.853 113 P CB -0.814 30.792 31.700 -0.156 0.000 0.788 114 P HA -0.153 nan 4.420 nan 0.000 0.216 114 P C 1.613 178.898 177.300 -0.026 0.000 1.150 114 P CA 1.571 64.656 63.100 -0.026 0.000 0.843 114 P CB -0.358 31.324 31.700 -0.030 0.000 0.787 115 R N -0.623 119.854 120.500 -0.038 0.000 2.073 115 R HA -0.051 4.295 4.340 0.010 0.000 0.234 115 R C 2.248 178.516 176.300 -0.053 0.000 1.134 115 R CA 1.646 57.720 56.100 -0.043 0.000 0.952 115 R CB -1.357 28.915 30.300 -0.046 0.000 0.850 115 R HN 0.160 nan 8.270 nan 0.000 0.433 116 A N 0.998 123.780 122.820 -0.063 0.000 1.865 116 A HA -0.150 4.176 4.320 0.010 0.000 0.217 116 A C 2.472 180.031 177.584 -0.042 0.000 1.191 116 A CA 1.909 53.905 52.037 -0.069 0.000 0.623 116 A CB -0.762 18.176 19.000 -0.105 0.000 0.826 116 A HN 0.124 nan 8.150 nan 0.000 0.444 117 V N -0.046 119.866 119.914 -0.003 0.000 2.287 117 V HA -0.263 3.863 4.120 0.010 0.000 0.248 117 V C 3.048 179.128 176.094 -0.024 0.000 1.053 117 V CA 2.011 64.322 62.300 0.019 0.000 1.027 117 V CB -1.528 30.335 31.823 0.066 0.000 0.646 117 V HN 0.638 nan 8.190 nan 0.000 0.447 118 A N 0.075 122.877 122.820 -0.030 0.000 1.892 118 A HA -0.217 4.109 4.320 0.010 0.000 0.218 118 A C 2.215 179.720 177.584 -0.132 0.000 1.188 118 A CA 2.279 54.278 52.037 -0.063 0.000 0.631 118 A CB -0.586 18.386 19.000 -0.047 0.000 0.822 118 A HN 0.522 nan 8.150 nan 0.000 0.447 119 I N -0.878 119.619 120.570 -0.121 0.000 2.233 119 I HA -0.177 3.999 4.170 0.010 0.000 0.243 119 I C 2.367 178.377 176.117 -0.178 0.000 1.093 119 I CA 0.979 62.185 61.300 -0.157 0.000 1.380 119 I CB -0.312 37.618 38.000 -0.115 0.000 1.067 119 I HN 0.151 nan 8.210 nan 0.000 0.413 120 V N 0.811 120.647 119.914 -0.130 0.000 2.343 120 V HA -0.292 3.834 4.120 0.010 0.000 0.247 120 V C 2.646 178.643 176.094 -0.161 0.000 1.051 120 V CA 1.759 63.984 62.300 -0.125 0.000 1.036 120 V CB -0.768 31.009 31.823 -0.077 0.000 0.654 120 V HN 0.391 nan 8.190 nan 0.000 0.451 121 R N -0.362 120.042 120.500 -0.160 0.000 2.112 121 R HA -0.268 4.078 4.340 0.010 0.000 0.242 121 R C 2.417 178.536 176.300 -0.302 0.000 1.137 121 R CA 2.423 58.410 56.100 -0.188 0.000 0.944 121 R CB -0.269 29.938 30.300 -0.154 0.000 0.857 121 R HN 0.612 nan 8.270 nan 0.000 0.435 122 Q N -0.180 119.362 119.800 -0.431 0.000 1.993 122 Q HA -0.172 4.174 4.340 0.010 0.000 0.202 122 Q C 2.203 177.856 176.000 -0.579 0.000 0.984 122 Q CA 1.887 57.210 55.803 -0.800 0.000 0.837 122 Q CB -0.183 27.976 28.738 -0.966 0.000 0.902 122 Q HN 0.288 nan 8.270 nan 0.000 0.423 123 I N 0.548 120.899 120.570 -0.364 0.000 2.335 123 I HA -0.213 3.963 4.170 0.010 0.000 0.251 123 I C 2.173 178.182 176.117 -0.180 0.000 1.129 123 I CA 1.352 62.513 61.300 -0.232 0.000 1.402 123 I CB -0.735 37.162 38.000 -0.172 0.000 1.069 123 I HN 0.286 nan 8.210 nan 0.000 0.424 124 G N -0.536 108.155 108.800 -0.182 0.000 2.491 124 G HA2 -0.294 3.672 3.960 0.010 0.000 0.218 124 G HA3 -0.294 3.672 3.960 0.010 0.000 0.218 124 G C 1.822 176.650 174.900 -0.118 0.000 1.180 124 G CA 1.159 46.177 45.100 -0.136 0.000 0.774 124 G HN 0.399 nan 8.290 nan 0.000 0.562 125 S N 0.922 116.531 115.700 -0.152 0.000 2.365 125 S HA -0.117 4.359 4.470 0.010 0.000 0.225 125 S C 2.779 177.352 174.600 -0.045 0.000 1.039 125 S CA 1.534 59.681 58.200 -0.088 0.000 1.033 125 S CB -0.460 62.691 63.200 -0.082 0.000 0.887 125 S HN 0.644 nan 8.310 nan 0.000 0.447 126 A N 1.047 123.827 122.820 -0.068 0.000 1.898 126 A HA 0.033 4.358 4.320 0.010 0.000 0.216 126 A C 2.127 179.673 177.584 -0.063 0.000 1.181 126 A CA 1.083 53.096 52.037 -0.040 0.000 0.620 126 A CB -0.674 18.294 19.000 -0.053 0.000 0.819 126 A HN 0.453 nan 8.150 nan 0.000 0.442 127 L N -0.464 120.713 121.223 -0.077 0.000 2.046 127 L HA -0.203 4.143 4.340 0.010 0.000 0.208 127 L C 2.049 178.925 176.870 0.011 0.000 1.077 127 L CA 1.493 56.306 54.840 -0.045 0.000 0.747 127 L CB -0.608 41.435 42.059 -0.026 0.000 0.896 127 L HN 0.284 nan 8.230 nan 0.000 0.432 128 D N -0.004 120.397 120.400 0.002 0.000 2.144 128 D HA -0.124 4.522 4.640 0.010 0.000 0.200 128 D C 2.236 178.577 176.300 0.068 0.000 0.978 128 D CA 1.364 55.386 54.000 0.037 0.000 0.833 128 D CB -0.039 40.766 40.800 0.009 0.000 0.961 128 D HN 0.298 nan 8.370 nan 0.000 0.470 129 A N 1.001 123.842 122.820 0.036 0.000 1.902 129 A HA -0.065 4.260 4.320 0.010 0.000 0.217 129 A C 2.306 179.912 177.584 0.036 0.000 1.181 129 A CA 2.198 54.256 52.037 0.035 0.000 0.623 129 A CB -0.728 18.287 19.000 0.026 0.000 0.818 129 A HN 0.232 nan 8.150 nan 0.000 0.443 130 A N -0.865 121.972 122.820 0.029 0.000 1.877 130 A HA -0.181 4.145 4.320 0.010 0.000 0.216 130 A C 2.039 179.663 177.584 0.066 0.000 1.186 130 A CA 2.137 54.191 52.037 0.028 0.000 0.620 130 A CB -0.923 18.075 19.000 -0.003 0.000 0.822 130 A HN 0.799 nan 8.150 nan 0.000 0.443 131 H N -0.122 118.953 119.070 0.008 0.000 2.321 131 H HA 0.050 4.612 4.556 0.009 0.000 0.300 131 H C 2.158 177.492 175.328 0.010 0.000 1.087 131 H CA 1.975 58.031 56.048 0.013 0.000 1.319 131 H CB -0.318 29.458 29.762 0.022 0.000 1.379 131 H HN 0.377 nan 8.280 nan 0.000 0.501 132 A N 0.818 123.676 122.820 0.062 0.000 1.958 132 A HA -0.203 4.122 4.320 0.010 0.000 0.221 132 A C 2.387 179.933 177.584 -0.063 0.000 1.178 132 A CA 1.917 53.952 52.037 -0.004 0.000 0.642 132 A CB -1.320 17.706 19.000 0.044 0.000 0.816 132 A HN 0.649 nan 8.150 nan 0.000 0.453 133 A N -1.921 120.872 122.820 -0.046 0.000 2.278 133 A HA 0.426 4.752 4.320 0.010 0.000 0.212 133 A C 1.756 179.295 177.584 -0.074 0.000 1.213 133 A CA 1.099 53.110 52.037 -0.045 0.000 0.840 133 A CB -1.080 17.909 19.000 -0.020 0.000 0.866 133 A HN 1.981 nan 8.150 nan 0.000 0.489 134 G N -1.956 106.760 108.800 -0.139 0.000 2.153 134 G HA2 -0.019 3.946 3.960 0.010 0.000 0.252 134 G HA3 -0.019 3.946 3.960 0.010 0.000 0.252 134 G C 0.541 175.382 174.900 -0.098 0.000 0.994 134 G CA 0.303 45.309 45.100 -0.157 0.000 0.698 134 G HN 1.651 nan 8.290 nan 0.000 0.521 135 A N 0.496 123.282 122.820 -0.056 0.000 3.159 135 A HA 0.654 4.980 4.320 0.010 0.000 0.301 135 A C 0.939 178.546 177.584 0.039 0.000 1.271 135 A CA 0.791 52.821 52.037 -0.012 0.000 0.998 135 A CB -0.040 18.963 19.000 0.005 0.000 1.101 135 A HN 0.750 nan 8.150 nan 0.000 0.610 136 T N 1.608 116.182 114.554 0.032 0.000 2.765 136 T HA -0.079 4.277 4.350 0.010 0.000 0.275 136 T C 0.144 174.900 174.700 0.093 0.000 1.007 136 T CA 1.011 63.184 62.100 0.121 0.000 1.175 136 T CB -0.426 68.534 68.868 0.153 0.000 0.993 136 T HN 0.531 nan 8.240 nan 0.000 0.510 137 H N 3.439 122.517 119.070 0.013 0.000 3.015 137 H HA 0.189 4.751 4.556 0.009 0.000 0.268 137 H C 1.470 176.787 175.328 -0.019 0.000 1.113 137 H CA -0.241 55.802 56.048 -0.009 0.000 1.479 137 H CB 0.255 30.015 29.762 -0.004 0.000 1.493 137 H HN 0.558 nan 8.280 nan 0.000 0.486 138 R N 2.186 122.564 120.500 -0.204 0.000 2.154 138 R HA -0.123 4.223 4.340 0.010 0.000 0.248 138 R C -0.162 176.069 176.300 -0.114 0.000 1.155 138 R CA 1.940 57.945 56.100 -0.158 0.000 0.979 138 R CB -0.027 30.164 30.300 -0.181 0.000 0.869 138 R HN 0.828 nan 8.270 nan 0.000 0.452 139 D N -3.643 116.671 120.400 -0.144 0.000 2.809 139 D HA 0.258 4.904 4.640 0.010 0.000 0.336 139 D C -1.336 174.964 176.300 0.001 0.000 1.367 139 D CA -0.769 53.213 54.000 -0.030 0.000 0.815 139 D CB 1.114 41.907 40.800 -0.012 0.000 1.381 139 D HN -0.204 nan 8.370 nan 0.000 0.471 140 V N -0.745 119.184 119.914 0.025 0.000 2.932 140 V HA 0.711 4.837 4.120 0.010 0.000 0.307 140 V C -0.958 175.032 176.094 -0.172 0.000 1.147 140 V CA -0.973 61.321 62.300 -0.011 0.000 0.951 140 V CB 1.800 33.616 31.823 -0.011 0.000 1.031 140 V HN 0.948 nan 8.190 nan 0.000 0.426 141 K N 2.446 122.721 120.400 -0.208 0.000 2.469 141 K HA 0.644 4.970 4.320 0.010 0.000 0.254 141 K C -2.780 173.651 176.600 -0.281 0.000 0.939 141 K CA -1.832 54.203 56.287 -0.420 0.000 0.812 141 K CB 2.615 35.064 32.500 -0.086 0.000 1.301 141 K HN 0.202 nan 8.250 nan 0.000 0.433 142 P HA -0.260 nan 4.420 nan 0.000 0.218 142 P C 0.486 177.738 177.300 -0.080 0.000 1.146 142 P CA 1.541 64.547 63.100 -0.156 0.000 0.813 142 P CB 0.058 31.695 31.700 -0.106 0.000 0.778 143 E N -1.484 118.690 120.200 -0.044 0.000 2.516 143 E HA -0.083 4.273 4.350 0.010 0.000 0.199 143 E C 1.211 177.773 176.600 -0.062 0.000 1.069 143 E CA 0.541 56.926 56.400 -0.024 0.000 0.876 143 E CB -0.763 28.950 29.700 0.021 0.000 0.843 143 E HN 0.198 nan 8.360 nan 0.000 0.530 144 N N 0.438 119.087 118.700 -0.085 0.000 2.299 144 N HA 0.163 4.908 4.740 0.010 0.000 0.187 144 N C -0.260 175.174 175.510 -0.126 0.000 1.099 144 N CA 0.280 53.257 53.050 -0.121 0.000 0.867 144 N CB 0.613 39.064 38.487 -0.061 0.000 0.974 144 N HN 0.253 nan 8.380 nan 0.000 0.477 145 I N 1.760 122.271 120.570 -0.098 0.000 2.307 145 I HA 0.173 4.349 4.170 0.010 0.000 0.289 145 I C -0.761 175.332 176.117 -0.039 0.000 1.021 145 I CA -0.759 60.496 61.300 -0.075 0.000 1.224 145 I CB 1.367 39.313 38.000 -0.090 0.000 1.376 145 I HN -0.184 nan 8.210 nan 0.000 0.470 146 L N 9.152 130.381 121.223 0.010 0.000 2.294 146 L HA 0.501 4.847 4.340 0.010 0.000 0.283 146 L C -0.695 176.257 176.870 0.137 0.000 1.015 146 L CA -0.351 54.528 54.840 0.065 0.000 0.831 146 L CB 1.387 43.486 42.059 0.067 0.000 1.217 146 L HN 0.270 nan 8.230 nan 0.000 0.420 147 V N 4.865 124.835 119.914 0.093 0.000 2.328 147 V HA 0.563 4.689 4.120 0.010 0.000 0.278 147 V C 0.579 176.751 176.094 0.130 0.000 1.021 147 V CA -0.079 62.277 62.300 0.093 0.000 0.838 147 V CB 0.526 32.369 31.823 0.033 0.000 0.999 147 V HN 0.938 nan 8.190 nan 0.000 0.447 148 S N 4.394 120.215 115.700 0.202 0.000 2.521 148 S HA 0.815 5.291 4.470 0.010 0.000 0.278 148 S C 0.648 175.334 174.600 0.144 0.000 1.140 148 S CA -0.143 58.169 58.200 0.185 0.000 1.028 148 S CB 0.792 64.147 63.200 0.259 0.000 1.203 148 S HN 1.222 nan 8.310 nan 0.000 0.491 149 A N 0.468 123.361 122.820 0.123 0.000 2.531 149 A HA 0.293 4.619 4.320 0.010 0.000 0.236 149 A C 0.805 178.458 177.584 0.115 0.000 1.062 149 A CA 0.621 52.713 52.037 0.092 0.000 0.760 149 A CB -1.038 18.001 19.000 0.065 0.000 0.995 149 A HN 1.018 nan 8.150 nan 0.000 0.501 150 D N 0.194 120.646 120.400 0.086 0.000 3.012 150 D HA -0.180 4.466 4.640 0.010 0.000 0.222 150 D C 0.096 176.454 176.300 0.097 0.000 1.167 150 D CA 1.657 55.709 54.000 0.087 0.000 0.854 150 D CB -0.885 39.974 40.800 0.098 0.000 1.107 150 D HN 0.774 nan 8.370 nan 0.000 0.421 151 D N -1.855 118.596 120.400 0.085 0.000 3.041 151 D HA -0.254 4.392 4.640 0.010 0.000 0.220 151 D C 0.062 176.392 176.300 0.050 0.000 1.157 151 D CA 0.788 54.818 54.000 0.050 0.000 0.876 151 D CB -1.833 38.973 40.800 0.011 0.000 1.107 151 D HN 0.512 nan 8.370 nan 0.000 0.422 152 F N 0.810 120.755 119.950 -0.009 0.000 2.506 152 F HA 0.394 4.927 4.527 0.011 0.000 0.371 152 F C 0.707 176.443 175.800 -0.107 0.000 1.078 152 F CA 0.026 57.997 58.000 -0.049 0.000 1.195 152 F CB 0.449 39.418 39.000 -0.052 0.000 1.099 152 F HN 0.033 nan 8.300 nan 0.000 0.548 153 A N 6.443 128.981 122.820 -0.470 0.000 2.317 153 A HA 0.597 4.923 4.320 0.010 0.000 0.327 153 A C -1.824 175.526 177.584 -0.390 0.000 1.178 153 A CA -0.403 51.462 52.037 -0.288 0.000 0.817 153 A CB 0.388 19.229 19.000 -0.266 0.000 1.189 153 A HN 0.766 nan 8.150 nan 0.000 0.489 154 Y N 1.183 121.508 120.300 0.043 0.000 2.393 154 Y HA 0.470 5.027 4.550 0.012 0.000 0.341 154 Y C -0.055 175.809 175.900 -0.060 0.000 0.988 154 Y CA -0.776 57.348 58.100 0.040 0.000 1.078 154 Y CB 1.896 40.396 38.460 0.066 0.000 1.203 154 Y HN 0.582 nan 8.280 nan 0.000 0.453 155 L N 5.669 126.928 121.223 0.061 0.000 2.315 155 L HA 0.452 4.798 4.340 0.010 0.000 0.283 155 L C -0.331 176.494 176.870 -0.076 0.000 1.089 155 L CA -0.250 54.558 54.840 -0.054 0.000 0.833 155 L CB -0.114 41.864 42.059 -0.135 0.000 1.170 155 L HN 0.481 nan 8.230 nan 0.000 0.442 156 V N 1.526 121.331 119.914 -0.181 0.000 2.994 156 V HA 0.634 4.760 4.120 0.010 0.000 0.318 156 V C 0.066 175.980 176.094 -0.299 0.000 1.085 156 V CA -0.427 61.657 62.300 -0.360 0.000 0.998 156 V CB 1.822 33.139 31.823 -0.842 0.000 1.063 156 V HN 0.806 nan 8.190 nan 0.000 0.447 157 D N 0.372 120.655 120.400 -0.194 0.000 2.491 157 D HA 0.359 5.005 4.640 0.010 0.000 0.228 157 D C -0.198 176.200 176.300 0.164 0.000 1.183 157 D CA -0.168 53.872 54.000 0.067 0.000 0.827 157 D CB -0.255 40.653 40.800 0.181 0.000 0.989 157 D HN 0.610 nan 8.370 nan 0.000 0.494 158 F N -2.746 117.224 119.950 0.034 0.000 2.668 158 F HA 0.744 5.277 4.527 0.010 0.000 0.309 158 F C 0.378 176.188 175.800 0.017 0.000 1.117 158 F CA -1.879 56.131 58.000 0.018 0.000 0.951 158 F CB 0.626 39.625 39.000 -0.001 0.000 1.323 158 F HN -0.111 nan 8.300 nan 0.000 0.451 159 G N 1.092 110.016 108.800 0.207 0.000 2.636 159 G HA2 0.534 4.500 3.960 0.010 0.000 0.246 159 G HA3 0.534 4.500 3.960 0.010 0.000 0.246 159 G C -0.747 174.276 174.900 0.206 0.000 1.216 159 G CA -0.539 44.642 45.100 0.134 0.000 0.854 159 G HN 0.763 nan 8.290 nan 0.000 0.572 178 T N -0.814 113.855 114.554 0.190 0.000 2.906 178 T HA 0.562 4.918 4.350 0.010 0.000 0.295 178 T C 1.090 175.898 174.700 0.180 0.000 1.075 178 T CA -0.848 61.366 62.100 0.191 0.000 1.005 178 T CB 1.841 70.868 68.868 0.266 0.000 1.136 178 T HN 0.368 nan 8.240 nan 0.000 0.498 179 L N -0.048 121.209 121.223 0.057 0.000 2.465 179 L HA 0.086 4.432 4.340 0.010 0.000 0.224 179 L C 1.788 178.699 176.870 0.068 0.000 1.145 179 L CA 0.676 55.557 54.840 0.069 0.000 0.834 179 L CB -0.702 41.392 42.059 0.059 0.000 0.944 179 L HN 0.744 nan 8.230 nan 0.000 0.451 180 Y N -1.269 118.996 120.300 -0.059 0.000 2.483 180 Y HA -0.171 4.385 4.550 0.010 0.000 0.291 180 Y C 0.587 176.250 175.900 -0.395 0.000 1.143 180 Y CA 0.548 58.459 58.100 -0.315 0.000 1.289 180 Y CB -0.237 37.699 38.460 -0.872 0.000 0.983 180 Y HN 0.094 nan 8.280 nan 0.000 0.556 184 P HA -0.265 nan 4.420 nan 0.000 0.215 184 P C 1.246 178.601 177.300 0.091 0.000 1.163 184 P CA 2.124 65.269 63.100 0.074 0.000 0.894 184 P CB -0.063 31.666 31.700 0.049 0.000 0.791 185 E N 0.473 120.648 120.200 -0.042 0.000 2.331 185 E HA -0.217 4.139 4.350 0.010 0.000 0.199 185 E C 1.611 178.173 176.600 -0.063 0.000 1.008 185 E CA 0.988 57.374 56.400 -0.023 0.000 0.843 185 E CB -0.675 29.004 29.700 -0.035 0.000 0.761 185 E HN 0.091 nan 8.360 nan 0.000 0.507 186 R N -0.125 120.241 120.500 -0.223 0.000 2.404 186 R HA 0.103 4.449 4.340 0.010 0.000 0.236 186 R C 0.013 175.908 176.300 -0.676 0.000 1.044 186 R CA 0.180 56.027 56.100 -0.421 0.000 1.133 186 R CB -0.667 29.308 30.300 -0.543 0.000 1.142 186 R HN 0.122 nan 8.270 nan 0.000 0.512 187 F N -2.250 117.672 119.950 -0.047 0.000 2.746 187 F HA 0.409 4.942 4.527 0.010 0.000 0.320 187 F C 0.630 176.416 175.800 -0.023 0.000 1.097 187 F CA -0.311 57.668 58.000 -0.036 0.000 1.195 187 F CB 0.542 39.519 39.000 -0.039 0.000 1.056 187 F HN -0.082 nan 8.300 nan 0.000 0.562 188 S N -0.442 115.314 115.700 0.092 0.000 2.715 188 S HA 0.378 4.853 4.470 0.010 0.000 0.307 188 S C -0.286 174.331 174.600 0.029 0.000 1.119 188 S CA -0.566 57.670 58.200 0.061 0.000 0.937 188 S CB 1.452 64.685 63.200 0.055 0.000 1.150 188 S HN 0.220 nan 8.310 nan 0.000 0.521 195 R N 1.482 122.129 120.500 0.245 0.000 2.480 195 R HA 0.471 4.817 4.340 0.010 0.000 0.277 195 R C 1.329 177.718 176.300 0.149 0.000 1.008 195 R CA 0.561 56.742 56.100 0.136 0.000 1.090 195 R CB 0.370 30.740 30.300 0.116 0.000 1.234 195 R HN 0.480 nan 8.270 nan 0.000 0.549 196 A N 2.067 124.965 122.820 0.129 0.000 1.845 196 A HA -0.250 4.076 4.320 0.010 0.000 0.215 196 A C 1.641 179.294 177.584 0.116 0.000 1.195 196 A CA 2.003 54.087 52.037 0.079 0.000 0.616 196 A CB -0.388 18.618 19.000 0.010 0.000 0.832 196 A HN 0.434 nan 8.150 nan 0.000 0.443 197 D N 0.684 121.137 120.400 0.089 0.000 2.126 197 D HA -0.235 4.411 4.640 0.010 0.000 0.190 197 D C 1.693 178.060 176.300 0.112 0.000 1.001 197 D CA 1.920 55.978 54.000 0.096 0.000 0.841 197 D CB -1.000 39.852 40.800 0.088 0.000 0.949 197 D HN 0.499 nan 8.370 nan 0.000 0.446 198 I N -0.473 120.161 120.570 0.107 0.000 2.151 198 I HA -0.319 3.857 4.170 0.010 0.000 0.243 198 I C 2.553 178.769 176.117 0.165 0.000 1.080 198 I CA 1.520 62.890 61.300 0.116 0.000 1.339 198 I CB -0.485 37.591 38.000 0.127 0.000 1.039 198 I HN -0.030 nan 8.210 nan 0.000 0.409 199 Y N 1.365 121.717 120.300 0.087 0.000 2.053 199 Y HA -0.382 4.174 4.550 0.009 0.000 0.277 199 Y C 2.599 178.568 175.900 0.115 0.000 1.159 199 Y CA 1.973 60.133 58.100 0.101 0.000 1.125 199 Y CB -0.472 38.038 38.460 0.082 0.000 0.969 199 Y HN 0.148 nan 8.280 nan 0.000 0.492 200 A N -0.200 122.836 122.820 0.361 0.000 1.917 200 A HA -0.262 4.064 4.320 0.010 0.000 0.219 200 A C 2.157 179.827 177.584 0.143 0.000 1.182 200 A CA 2.056 54.265 52.037 0.287 0.000 0.633 200 A CB -1.259 17.861 19.000 0.200 0.000 0.819 200 A HN 0.573 nan 8.150 nan 0.000 0.448 201 L N -0.554 120.717 121.223 0.080 0.000 2.217 201 L HA -0.028 4.318 4.340 0.010 0.000 0.211 201 L C 2.332 179.215 176.870 0.021 0.000 1.107 201 L CA 2.476 57.326 54.840 0.016 0.000 0.783 201 L CB -0.723 41.334 42.059 -0.004 0.000 0.919 201 L HN 0.358 nan 8.230 nan 0.000 0.442 202 T N -1.650 112.920 114.554 0.026 0.000 2.777 202 T HA -0.178 4.178 4.350 0.010 0.000 0.266 202 T C 2.019 176.739 174.700 0.033 0.000 1.040 202 T CA 1.516 63.624 62.100 0.014 0.000 1.141 202 T CB -0.708 68.144 68.868 -0.027 0.000 0.868 202 T HN 0.444 nan 8.240 nan 0.000 0.444 203 C N 1.075 120.397 119.300 0.037 0.000 2.413 203 C HA -0.040 4.426 4.460 0.010 0.000 0.276 203 C C 2.865 178.009 174.990 0.257 0.000 1.248 203 C CA 0.277 59.391 59.018 0.160 0.000 1.742 203 C CB -1.209 26.760 27.740 0.382 0.000 2.017 203 C HN 0.349 nan 8.230 nan 0.000 0.481 204 V N 0.582 120.597 119.914 0.168 0.000 2.358 204 V HA -0.173 3.953 4.120 0.010 0.000 0.246 204 V C 2.333 178.457 176.094 0.051 0.000 1.047 204 V CA 1.921 64.263 62.300 0.070 0.000 1.035 204 V CB -0.709 31.058 31.823 -0.092 0.000 0.658 204 V HN 0.543 nan 8.190 nan 0.000 0.452 205 L N -0.403 120.845 121.223 0.042 0.000 2.081 205 L HA -0.242 4.104 4.340 0.010 0.000 0.212 205 L C 2.267 179.146 176.870 0.015 0.000 1.080 205 L CA 2.282 57.134 54.840 0.021 0.000 0.754 205 L CB -0.840 41.248 42.059 0.049 0.000 0.893 205 L HN 0.489 nan 8.230 nan 0.000 0.433 206 Y N 0.339 120.618 120.300 -0.035 0.000 2.163 206 Y HA -0.252 4.304 4.550 0.010 0.000 0.288 206 Y C 2.633 178.492 175.900 -0.068 0.000 1.136 206 Y CA 2.167 60.230 58.100 -0.062 0.000 1.147 206 Y CB -0.214 38.206 38.460 -0.068 0.000 0.987 206 Y HN 0.435 nan 8.280 nan 0.000 0.509 207 E N -0.789 119.457 120.200 0.077 0.000 2.110 207 E HA -0.232 4.124 4.350 0.010 0.000 0.193 207 E C 2.127 178.656 176.600 -0.117 0.000 0.988 207 E CA 1.472 57.863 56.400 -0.014 0.000 0.804 207 E CB -0.326 29.439 29.700 0.107 0.000 0.745 207 E HN 0.583 nan 8.360 nan 0.000 0.458 208 C N 0.148 119.385 119.300 -0.105 0.000 2.425 208 C HA -0.080 4.386 4.460 0.010 0.000 0.277 208 C C 2.494 177.367 174.990 -0.195 0.000 1.280 208 C CA 0.456 59.398 59.018 -0.128 0.000 1.744 208 C CB -0.812 26.865 27.740 -0.106 0.000 1.989 208 C HN 0.453 nan 8.230 nan 0.000 0.491 209 L N 0.549 121.603 121.223 -0.282 0.000 2.102 209 L HA -0.045 4.300 4.340 0.010 0.000 0.202 209 L C 2.860 179.514 176.870 -0.360 0.000 1.076 209 L CA 1.959 56.581 54.840 -0.362 0.000 0.761 209 L CB -0.911 40.848 42.059 -0.499 0.000 0.921 209 L HN 0.466 nan 8.230 nan 0.000 0.444 210 T N -4.007 110.270 114.554 -0.461 0.000 2.976 210 T HA 0.191 4.546 4.350 0.010 0.000 0.257 210 T C 1.583 176.131 174.700 -0.253 0.000 1.051 210 T CA 0.847 62.697 62.100 -0.416 0.000 1.141 210 T CB 0.512 68.984 68.868 -0.659 0.000 0.881 210 T HN 0.441 nan 8.240 nan 0.000 0.461 211 G N 0.371 109.039 108.800 -0.219 0.000 2.232 211 G HA2 -0.171 3.795 3.960 0.010 0.000 0.226 211 G HA3 -0.171 3.795 3.960 0.010 0.000 0.226 211 G C 0.258 175.102 174.900 -0.094 0.000 0.996 211 G CA 0.105 45.127 45.100 -0.130 0.000 0.626 211 G HN 0.804 nan 8.290 nan 0.000 0.509 212 S N 1.899 117.543 115.700 -0.093 0.000 2.621 212 S HA 0.754 5.230 4.470 0.010 0.000 0.302 212 S C -2.641 172.017 174.600 0.097 0.000 1.093 212 S CA -1.107 57.088 58.200 -0.008 0.000 1.017 212 S CB 2.656 65.880 63.200 0.039 0.000 1.077 212 S HN 0.182 nan 8.310 nan 0.000 0.517 213 P HA 0.267 nan 4.420 nan 0.000 0.274 213 P C -2.062 175.287 177.300 0.082 0.000 1.237 213 P CA -1.377 61.770 63.100 0.078 0.000 0.793 213 P CB -0.029 31.566 31.700 -0.174 0.000 0.977 214 P HA -0.116 nan 4.420 nan 0.000 0.217 214 P C -0.589 176.271 177.300 -0.734 0.000 1.148 214 P CA 1.631 64.206 63.100 -0.876 0.000 0.828 214 P CB -0.109 30.927 31.700 -1.107 0.000 0.783 215 Y N -1.565 118.675 120.300 -0.101 0.000 2.396 215 Y HA 0.412 4.968 4.550 0.010 0.000 0.332 215 Y C 0.263 176.188 175.900 0.041 0.000 1.034 215 Y CA -1.167 56.873 58.100 -0.099 0.000 1.057 215 Y CB 1.845 40.139 38.460 -0.277 0.000 1.220 215 Y HN -0.262 nan 8.280 nan 0.000 0.440 216 Q N 1.735 121.658 119.800 0.205 0.000 2.345 216 Q HA 0.848 5.194 4.340 0.010 0.000 0.268 216 Q C -0.222 175.853 176.000 0.125 0.000 1.054 216 Q CA -1.033 54.896 55.803 0.211 0.000 0.835 216 Q CB 2.945 31.776 28.738 0.156 0.000 1.339 216 Q HN 0.941 nan 8.270 nan 0.000 0.447 217 G N 1.176 110.047 108.800 0.118 0.000 2.351 217 G HA2 0.014 3.980 3.960 0.010 0.000 0.353 217 G HA3 0.014 3.980 3.960 0.010 0.000 0.353 217 G C -1.627 173.269 174.900 -0.007 0.000 1.358 217 G CA -0.774 44.350 45.100 0.040 0.000 0.995 217 G HN 0.741 nan 8.290 nan 0.000 0.611 218 D N -0.010 120.376 120.400 -0.024 0.000 2.364 218 D HA 0.064 4.710 4.640 0.010 0.000 0.236 218 D C 1.615 177.855 176.300 -0.098 0.000 1.221 218 D CA 0.265 54.235 54.000 -0.051 0.000 0.891 218 D CB 0.390 41.169 40.800 -0.034 0.000 1.190 218 D HN 0.643 nan 8.370 nan 0.000 0.449 219 Q N -0.680 119.057 119.800 -0.105 0.000 2.118 219 Q HA -0.204 4.142 4.340 0.010 0.000 0.211 219 Q C 1.876 177.814 176.000 -0.103 0.000 0.998 219 Q CA 1.148 56.887 55.803 -0.107 0.000 0.872 219 Q CB -0.254 28.447 28.738 -0.062 0.000 0.925 219 Q HN 0.529 nan 8.270 nan 0.000 0.414 220 L N 1.063 122.232 121.223 -0.090 0.000 1.994 220 L HA -0.173 4.173 4.340 0.010 0.000 0.208 220 L C 2.586 179.379 176.870 -0.128 0.000 1.071 220 L CA 2.538 57.314 54.840 -0.106 0.000 0.745 220 L CB -1.104 40.907 42.059 -0.080 0.000 0.892 220 L HN 0.336 nan 8.230 nan 0.000 0.431 221 S N -1.047 114.589 115.700 -0.106 0.000 2.382 221 S HA -0.095 4.381 4.470 0.010 0.000 0.228 221 S C 1.316 175.831 174.600 -0.142 0.000 1.027 221 S CA 0.607 58.740 58.200 -0.112 0.000 0.991 221 S CB -0.924 62.229 63.200 -0.078 0.000 0.823 221 S HN 0.212 nan 8.310 nan 0.000 0.469 225 A N 0.673 123.277 122.820 -0.359 0.000 1.930 225 A HA 0.070 4.396 4.320 0.010 0.000 0.217 225 A C 1.802 178.880 177.584 -0.842 0.000 1.175 225 A CA 2.093 53.719 52.037 -0.685 0.000 0.627 225 A CB -0.699 17.800 19.000 -0.834 0.000 0.815 225 A HN 0.528 nan 8.150 nan 0.000 0.443 226 H N -0.803 118.078 119.070 -0.314 0.000 2.457 226 H HA 0.062 4.624 4.556 0.010 0.000 0.294 226 H C 1.768 177.106 175.328 0.018 0.000 1.064 226 H CA 1.512 57.584 56.048 0.040 0.000 1.330 226 H CB -0.029 29.874 29.762 0.236 0.000 1.395 226 H HN 0.507 nan 8.280 nan 0.000 0.541 227 I N -0.504 120.076 120.570 0.017 0.000 2.385 227 I HA -0.139 4.037 4.170 0.010 0.000 0.244 227 I C 1.919 178.016 176.117 -0.034 0.000 1.089 227 I CA 1.044 62.343 61.300 -0.001 0.000 1.410 227 I CB -0.076 37.890 38.000 -0.056 0.000 1.117 227 I HN 0.266 nan 8.210 nan 0.000 0.429 228 N N 0.060 118.697 118.700 -0.106 0.000 2.428 228 N HA -0.010 4.736 4.740 0.010 0.000 0.181 228 N C 1.119 176.560 175.510 -0.115 0.000 1.028 228 N CA 0.205 53.196 53.050 -0.099 0.000 0.877 228 N CB 0.160 38.581 38.487 -0.110 0.000 1.064 228 N HN 0.246 nan 8.380 nan 0.000 0.434 229 Q N 1.407 121.059 119.800 -0.245 0.000 2.286 229 Q HA 0.437 4.783 4.340 0.010 0.000 0.290 229 Q C -0.053 175.923 176.000 -0.041 0.000 1.049 229 Q CA -0.029 55.633 55.803 -0.235 0.000 0.923 229 Q CB -0.208 28.214 28.738 -0.526 0.000 1.183 229 Q HN 0.414 nan 8.270 nan 0.000 0.383 230 A N 2.845 125.680 122.820 0.025 0.000 2.548 230 A HA 0.417 4.743 4.320 0.010 0.000 0.247 230 A C 0.231 177.906 177.584 0.152 0.000 1.067 230 A CA -0.260 51.822 52.037 0.075 0.000 0.757 230 A CB -0.307 18.721 19.000 0.046 0.000 0.996 230 A HN 0.888 nan 8.150 nan 0.000 0.504 231 I N 5.239 125.893 120.570 0.140 0.000 2.742 231 I HA 0.017 4.193 4.170 0.010 0.000 0.287 231 I C -1.258 174.859 176.117 -0.001 0.000 1.186 231 I CA -0.814 60.539 61.300 0.089 0.000 1.417 231 I CB 0.105 38.130 38.000 0.041 0.000 1.377 231 I HN 0.566 nan 8.210 nan 0.000 0.556 232 P HA 0.095 nan 4.420 nan 0.000 0.269 232 P C -0.455 176.838 177.300 -0.012 0.000 1.217 232 P CA -0.202 62.833 63.100 -0.108 0.000 0.783 232 P CB 0.375 31.864 31.700 -0.352 0.000 0.898 233 R N 2.443 122.993 120.500 0.083 0.000 2.312 233 R HA 0.364 4.710 4.340 0.010 0.000 0.310 233 R C -1.951 174.448 176.300 0.166 0.000 1.064 233 R CA -1.540 54.630 56.100 0.116 0.000 0.983 233 R CB -0.489 29.857 30.300 0.076 0.000 1.139 233 R HN 0.433 nan 8.270 nan 0.000 0.536 234 P HA -0.252 nan 4.420 nan 0.000 0.217 234 P C 1.137 178.439 177.300 0.005 0.000 1.151 234 P CA 1.915 65.081 63.100 0.110 0.000 0.849 234 P CB 0.223 31.934 31.700 0.020 0.000 0.787 235 S N -0.006 115.718 115.700 0.041 0.000 2.365 235 S HA -0.157 4.319 4.470 0.010 0.000 0.225 235 S C 1.850 176.459 174.600 0.014 0.000 1.039 235 S CA 2.227 60.441 58.200 0.023 0.000 1.033 235 S CB -1.755 61.475 63.200 0.050 0.000 0.887 235 S HN 0.460 nan 8.310 nan 0.000 0.447 236 T N -0.700 113.874 114.554 0.034 0.000 3.308 236 T HA 0.192 4.548 4.350 0.010 0.000 0.255 236 T C 1.088 175.801 174.700 0.023 0.000 1.162 236 T CA 0.301 62.419 62.100 0.030 0.000 1.031 236 T CB -0.176 68.716 68.868 0.041 0.000 0.973 236 T HN 0.177 nan 8.240 nan 0.000 0.544 237 V N -0.731 119.186 119.914 0.006 0.000 3.029 237 V HA 0.450 4.575 4.120 0.010 0.000 0.230 237 V C 0.936 177.006 176.094 -0.040 0.000 1.254 237 V CA 0.009 62.303 62.300 -0.009 0.000 1.276 237 V CB 0.398 32.215 31.823 -0.010 0.000 1.080 237 V HN 0.320 nan 8.190 nan 0.000 0.495 238 R N 0.379 120.839 120.500 -0.067 0.000 2.628 238 R HA 0.490 4.836 4.340 0.010 0.000 0.288 238 R C -2.834 173.427 176.300 -0.066 0.000 0.980 238 R CA -1.760 54.294 56.100 -0.076 0.000 0.891 238 R CB 2.468 32.698 30.300 -0.117 0.000 1.188 238 R HN 0.148 nan 8.270 nan 0.000 0.450 239 P HA 0.118 nan 4.420 nan 0.000 0.271 239 P C 0.157 177.426 177.300 -0.052 0.000 1.233 239 P CA 0.439 63.514 63.100 -0.041 0.000 0.789 239 P CB 0.659 32.339 31.700 -0.032 0.000 0.951 240 G N 0.196 108.973 108.800 -0.038 0.000 2.175 240 G HA2 -0.260 3.706 3.960 0.010 0.000 0.265 240 G HA3 -0.260 3.706 3.960 0.010 0.000 0.265 240 G C 0.067 174.936 174.900 -0.053 0.000 0.979 240 G CA -0.054 45.023 45.100 -0.039 0.000 0.663 240 G HN 0.484 nan 8.290 nan 0.000 0.533 241 I N 1.849 122.378 120.570 -0.068 0.000 2.304 241 I HA 0.264 4.440 4.170 0.010 0.000 0.291 241 I C -1.778 174.348 176.117 0.015 0.000 1.018 241 I CA -2.217 59.022 61.300 -0.102 0.000 1.260 241 I CB 1.267 39.143 38.000 -0.206 0.000 1.390 241 I HN -0.151 nan 8.210 nan 0.000 0.475 242 P HA -0.054 nan 4.420 nan 0.000 0.266 242 P C 0.832 178.300 177.300 0.280 0.000 1.186 242 P CA -0.031 63.208 63.100 0.231 0.000 0.767 242 P CB 0.709 32.614 31.700 0.342 0.000 0.820 243 V N 1.813 121.817 119.914 0.150 0.000 3.129 243 V HA -0.092 4.033 4.120 0.010 0.000 0.259 243 V C 2.112 178.266 176.094 0.100 0.000 1.116 243 V CA 1.687 64.057 62.300 0.116 0.000 1.127 243 V CB -1.268 30.593 31.823 0.064 0.000 0.742 243 V HN 0.656 nan 8.190 nan 0.000 0.474 244 A N -0.309 122.539 122.820 0.047 0.000 2.125 244 A HA -0.094 4.232 4.320 0.010 0.000 0.219 244 A C 1.901 179.429 177.584 -0.092 0.000 1.156 244 A CA 1.243 53.245 52.037 -0.059 0.000 0.671 244 A CB -0.674 18.234 19.000 -0.154 0.000 0.794 244 A HN 0.492 nan 8.150 nan 0.000 0.459 245 F N 0.422 120.381 119.950 0.014 0.000 2.259 245 F HA -0.109 4.424 4.527 0.010 0.000 0.298 245 F C 1.873 177.701 175.800 0.046 0.000 1.088 245 F CA 1.293 59.308 58.000 0.024 0.000 1.358 245 F CB -0.110 38.893 39.000 0.006 0.000 1.040 245 F HN 0.195 nan 8.300 nan 0.000 0.505 246 D N 0.349 120.873 120.400 0.208 0.000 2.123 246 D HA -0.189 4.457 4.640 0.010 0.000 0.196 246 D C 2.321 178.682 176.300 0.102 0.000 0.992 246 D CA 1.439 55.526 54.000 0.144 0.000 0.833 246 D CB -0.639 40.224 40.800 0.105 0.000 0.954 246 D HN 0.243 nan 8.370 nan 0.000 0.455 247 A N 0.456 123.321 122.820 0.075 0.000 1.930 247 A HA -0.108 4.218 4.320 0.010 0.000 0.217 247 A C 2.481 180.113 177.584 0.079 0.000 1.175 247 A CA 1.066 53.134 52.037 0.052 0.000 0.627 247 A CB -0.669 18.348 19.000 0.029 0.000 0.815 247 A HN 0.145 nan 8.150 nan 0.000 0.443 248 V N 0.773 120.758 119.914 0.117 0.000 2.295 248 V HA -0.252 3.874 4.120 0.010 0.000 0.246 248 V C 2.457 178.680 176.094 0.216 0.000 1.049 248 V CA 1.816 64.240 62.300 0.208 0.000 1.024 248 V CB -0.703 31.202 31.823 0.137 0.000 0.648 248 V HN 0.511 nan 8.190 nan 0.000 0.447 249 I N 0.848 121.518 120.570 0.166 0.000 2.142 249 I HA -0.226 3.950 4.170 0.010 0.000 0.240 249 I C 2.816 178.958 176.117 0.042 0.000 1.078 249 I CA 1.956 63.321 61.300 0.108 0.000 1.343 249 I CB -1.955 36.117 38.000 0.119 0.000 1.046 249 I HN 0.301 nan 8.210 nan 0.000 0.405 250 A N 0.908 123.753 122.820 0.041 0.000 1.915 250 A HA -0.305 4.021 4.320 0.010 0.000 0.220 250 A C 2.569 180.150 177.584 -0.005 0.000 1.198 250 A CA 2.652 54.699 52.037 0.016 0.000 0.647 250 A CB -0.834 18.178 19.000 0.019 0.000 0.825 250 A HN 0.439 nan 8.150 nan 0.000 0.456 251 R N -0.506 119.978 120.500 -0.027 0.000 2.153 251 R HA 0.097 4.443 4.340 0.010 0.000 0.218 251 R C 1.378 177.604 176.300 -0.124 0.000 1.072 251 R CA 0.842 56.846 56.100 -0.161 0.000 0.990 251 R CB -0.455 29.611 30.300 -0.391 0.000 0.889 251 R HN 0.499 nan 8.270 nan 0.000 0.452 255 K N 0.668 121.164 120.400 0.160 0.000 2.147 255 K HA -0.106 4.220 4.320 0.010 0.000 0.205 255 K C 0.538 177.193 176.600 0.092 0.000 1.049 255 K CA 1.317 57.697 56.287 0.154 0.000 0.936 255 K CB -0.116 32.450 32.500 0.109 0.000 0.722 255 K HN 0.652 nan 8.250 nan 0.000 0.446 256 N N 0.955 119.691 118.700 0.060 0.000 2.426 256 N HA 0.106 4.852 4.740 0.010 0.000 0.257 256 N C -2.240 173.284 175.510 0.023 0.000 1.002 256 N CA -2.254 50.811 53.050 0.025 0.000 0.942 256 N CB 1.653 40.143 38.487 0.005 0.000 1.112 256 N HN -0.249 nan 8.380 nan 0.000 0.499 257 P HA -0.133 nan 4.420 nan 0.000 0.217 257 P C 0.678 177.974 177.300 -0.007 0.000 1.148 257 P CA 1.102 64.210 63.100 0.013 0.000 0.828 257 P CB 0.379 32.060 31.700 -0.031 0.000 0.783 258 E N -0.301 119.882 120.200 -0.028 0.000 2.209 258 E HA -0.179 4.177 4.350 0.010 0.000 0.196 258 E C 1.199 177.779 176.600 -0.034 0.000 0.993 258 E CA 1.082 57.462 56.400 -0.032 0.000 0.819 258 E CB -0.751 28.928 29.700 -0.035 0.000 0.745 258 E HN 0.423 nan 8.360 nan 0.000 0.477 259 D N 0.150 120.530 120.400 -0.033 0.000 2.323 259 D HA 0.002 4.647 4.640 0.010 0.000 0.209 259 D C 0.735 176.970 176.300 -0.109 0.000 0.973 259 D CA 0.216 54.180 54.000 -0.060 0.000 0.874 259 D CB 0.170 40.944 40.800 -0.044 0.000 0.930 259 D HN 0.070 nan 8.370 nan 0.000 0.521 260 R N -0.070 120.390 120.500 -0.065 0.000 2.707 260 R HA 0.181 4.527 4.340 0.010 0.000 0.270 260 R C -0.049 176.183 176.300 -0.113 0.000 1.083 260 R CA -0.463 55.589 56.100 -0.081 0.000 1.182 260 R CB 0.328 30.664 30.300 0.060 0.000 1.084 260 R HN 0.010 nan 8.270 nan 0.000 0.528 261 Y N -0.144 120.167 120.300 0.018 0.000 2.702 261 Y HA -0.152 4.404 4.550 0.010 0.000 0.336 261 Y C 1.632 177.531 175.900 -0.002 0.000 1.235 261 Y CA -0.257 57.845 58.100 0.004 0.000 1.492 261 Y CB 0.351 38.811 38.460 -0.001 0.000 1.308 261 Y HN 0.316 nan 8.280 nan 0.000 0.589 262 V N 0.994 120.999 119.914 0.151 0.000 2.453 262 V HA -0.113 4.013 4.120 0.010 0.000 0.247 262 V C 0.844 176.957 176.094 0.032 0.000 1.048 262 V CA 1.925 64.266 62.300 0.068 0.000 1.049 262 V CB -0.484 31.369 31.823 0.051 0.000 0.672 262 V HN 0.939 nan 8.190 nan 0.000 0.457 263 T N -5.489 109.097 114.554 0.052 0.000 2.906 263 T HA 0.230 4.586 4.350 0.010 0.000 0.295 263 T C 0.563 175.252 174.700 -0.019 0.000 1.061 263 T CA -0.289 61.808 62.100 -0.006 0.000 1.000 263 T CB 1.389 70.253 68.868 -0.008 0.000 1.103 263 T HN -0.012 nan 8.240 nan 0.000 0.486 264 C N 1.415 120.687 119.300 -0.046 0.000 2.419 264 C HA 0.136 4.602 4.460 0.010 0.000 0.283 264 C C 2.936 177.854 174.990 -0.120 0.000 1.373 264 C CA 1.156 60.126 59.018 -0.079 0.000 1.781 264 C CB -1.672 26.027 27.740 -0.069 0.000 1.886 264 C HN 1.079 nan 8.230 nan 0.000 0.520 265 G N 0.689 109.435 108.800 -0.090 0.000 2.421 265 G HA2 -0.215 3.751 3.960 0.010 0.000 0.216 265 G HA3 -0.215 3.751 3.960 0.010 0.000 0.216 265 G C 1.214 176.038 174.900 -0.126 0.000 1.171 265 G CA 1.156 46.199 45.100 -0.094 0.000 0.775 265 G HN 0.456 nan 8.290 nan 0.000 0.543 266 D N 0.073 120.406 120.400 -0.112 0.000 2.144 266 D HA -0.069 4.577 4.640 0.010 0.000 0.199 266 D C 2.388 178.429 176.300 -0.431 0.000 0.984 266 D CA 0.191 54.114 54.000 -0.127 0.000 0.834 266 D CB -0.217 40.618 40.800 0.060 0.000 0.955 266 D HN 0.249 nan 8.370 nan 0.000 0.465 267 L N 0.568 121.413 121.223 -0.629 0.000 1.976 267 L HA -0.201 4.145 4.340 0.010 0.000 0.209 267 L C 2.235 178.837 176.870 -0.446 0.000 1.071 267 L CA 1.251 55.555 54.840 -0.893 0.000 0.746 267 L CB -0.327 41.429 42.059 -0.506 0.000 0.890 267 L HN -0.043 nan 8.230 nan 0.000 0.432 268 S N 0.033 115.575 115.700 -0.263 0.000 2.372 268 S HA -0.286 4.189 4.470 0.010 0.000 0.227 268 S C 2.009 176.535 174.600 -0.123 0.000 1.044 268 S CA 1.582 59.687 58.200 -0.158 0.000 1.050 268 S CB -0.445 62.673 63.200 -0.136 0.000 0.901 268 S HN 0.677 nan 8.310 nan 0.000 0.447 269 A N 1.394 124.127 122.820 -0.144 0.000 1.858 269 A HA 0.108 4.434 4.320 0.010 0.000 0.216 269 A C 2.402 179.940 177.584 -0.077 0.000 1.190 269 A CA 1.826 53.807 52.037 -0.095 0.000 0.617 269 A CB -1.271 17.674 19.000 -0.091 0.000 0.827 269 A HN 0.558 nan 8.150 nan 0.000 0.443 270 A N -0.193 122.542 122.820 -0.142 0.000 1.948 270 A HA 0.073 4.398 4.320 0.010 0.000 0.220 270 A C 2.467 179.956 177.584 -0.158 0.000 1.177 270 A CA 2.343 54.309 52.037 -0.117 0.000 0.636 270 A CB -0.962 17.978 19.000 -0.100 0.000 0.815 270 A HN 1.082 nan 8.150 nan 0.000 0.449 271 A N -1.251 121.481 122.820 -0.146 0.000 1.873 271 A HA -0.145 4.181 4.320 0.010 0.000 0.215 271 A C 2.006 179.511 177.584 -0.131 0.000 1.186 271 A CA 1.896 53.855 52.037 -0.129 0.000 0.616 271 A CB -0.892 18.116 19.000 0.014 0.000 0.823 271 A HN 0.752 nan 8.150 nan 0.000 0.442 272 H N -0.279 118.718 119.070 -0.121 0.000 2.421 272 H HA 0.030 4.592 4.556 0.009 0.000 0.298 272 H C 2.074 177.329 175.328 -0.123 0.000 1.087 272 H CA 1.571 57.564 56.048 -0.092 0.000 1.330 272 H CB -0.061 29.657 29.762 -0.074 0.000 1.388 272 H HN 0.430 nan 8.280 nan 0.000 0.526 273 A N 0.142 122.951 122.820 -0.020 0.000 2.067 273 A HA 0.054 4.380 4.320 0.010 0.000 0.219 273 A C 2.362 179.831 177.584 -0.192 0.000 1.158 273 A CA 1.127 53.125 52.037 -0.065 0.000 0.661 273 A CB -0.750 18.219 19.000 -0.052 0.000 0.801 273 A HN 0.560 nan 8.150 nan 0.000 0.452 274 A N -0.674 121.917 122.820 -0.381 0.000 2.169 274 A HA 0.368 4.694 4.320 0.010 0.000 0.212 274 A C 0.850 178.166 177.584 -0.447 0.000 1.153 274 A CA -0.105 51.558 52.037 -0.623 0.000 0.756 274 A CB -0.342 17.804 19.000 -1.423 0.000 0.813 274 A HN 0.409 nan 8.150 nan 0.000 0.471 275 L N 1.204 122.257 121.223 -0.283 0.000 2.433 275 L HA 0.345 4.690 4.340 0.010 0.000 0.275 275 L C 0.950 177.766 176.870 -0.090 0.000 1.128 275 L CA -0.570 54.207 54.840 -0.106 0.000 0.875 275 L CB 0.619 42.559 42.059 -0.198 0.000 1.171 275 L HN 0.329 nan 8.230 nan 0.000 0.463 276 A N 0.000 122.808 122.820 -0.020 0.000 2.254 276 A HA 0.000 4.326 4.320 0.010 0.000 0.244 276 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 276 A CB 0.000 19.004 19.000 0.006 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486