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 2r1f_1_B DATA FIRST_RESID 81 DATA SEQUENCE HFKAGTYRFT PQXTVREXLK LLESGKEAQF PLRLVEGXRL SDYLKQLREA DATA SEQUENCE PYIKHTLSDD KYATVAQALE LENPEWIEGW FWPDTWXYTA NTTDVALLKR DATA SEQUENCE AHKKXVKAVD SAWEGRADGL PYKDKNQLVT XASIIEKETA VASERDQVAS DATA SEQUENCE VFINRLRIGX RLQTDPTVIY GXGERYNGKL SRADLETPTA YNTYTITGLP DATA SEQUENCE PGAIATPGAD SLKAAAHPAK TPYLYFVADG KGGHTFNTNL ASHNKSVQDY DATA SEQUENCE LKVLKEKNAQ 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 81 H HA 0.000 nan 4.556 nan 0.000 0.296 81 H C 0.000 175.400 175.328 0.120 0.000 0.993 81 H CA 0.000 56.099 56.048 0.085 0.000 1.023 81 H CB 0.000 29.791 29.762 0.049 0.000 1.292 82 F N 3.140 123.056 119.950 -0.056 0.000 2.438 82 F HA 0.456 4.980 4.527 -0.004 0.000 0.356 82 F C -0.253 175.570 175.800 0.039 0.000 1.099 82 F CA -0.420 57.555 58.000 -0.042 0.000 1.185 82 F CB 0.913 39.881 39.000 -0.053 0.000 1.115 82 F HN 0.005 nan 8.300 nan 0.000 0.526 83 K N 6.782 126.881 120.400 -0.502 0.000 2.264 83 K HA 0.522 4.840 4.320 -0.004 0.000 0.277 83 K C -0.107 176.089 176.600 -0.674 0.000 1.067 83 K CA -0.684 55.329 56.287 -0.457 0.000 0.900 83 K CB 1.265 33.706 32.500 -0.097 0.000 1.124 83 K HN 0.773 nan 8.250 nan 0.000 0.469 84 A N 2.601 124.970 122.820 -0.752 0.000 2.425 84 A HA 0.614 4.932 4.320 -0.004 0.000 0.242 84 A C 0.651 178.194 177.584 -0.068 0.000 1.077 84 A CA 0.719 52.511 52.037 -0.407 0.000 0.781 84 A CB 0.308 19.189 19.000 -0.197 0.000 1.020 84 A HN 0.884 nan 8.150 nan 0.000 0.494 85 G N -0.603 108.217 108.800 0.033 0.000 2.343 85 G HA2 0.431 4.389 3.960 -0.004 0.000 0.289 85 G HA3 0.431 4.389 3.960 -0.004 0.000 0.289 85 G C -0.765 173.925 174.900 -0.351 0.000 1.295 85 G CA -0.154 44.804 45.100 -0.236 0.000 0.869 85 G HN 0.962 nan 8.290 nan 0.000 0.522 86 T N 1.344 115.612 114.554 -0.476 0.000 2.738 86 T HA 0.621 4.968 4.350 -0.004 0.000 0.298 86 T C -0.975 173.472 174.700 -0.422 0.000 0.962 86 T CA 0.336 62.252 62.100 -0.307 0.000 0.972 86 T CB 0.177 68.949 68.868 -0.161 0.000 0.928 86 T HN 0.370 nan 8.240 nan 0.000 0.474 87 Y N 1.775 122.125 120.300 0.084 0.000 2.598 87 Y HA 0.577 5.125 4.550 -0.003 0.000 0.340 87 Y C 0.614 176.642 175.900 0.213 0.000 1.038 87 Y CA -1.681 56.511 58.100 0.153 0.000 1.100 87 Y CB 1.466 40.084 38.460 0.264 0.000 1.281 87 Y HN 0.365 nan 8.280 nan 0.000 0.488 88 R N 1.616 122.348 120.500 0.387 0.000 2.265 88 R HA 0.388 4.726 4.340 -0.004 0.000 0.328 88 R C -1.934 174.561 176.300 0.325 0.000 0.969 88 R CA -0.391 55.877 56.100 0.280 0.000 0.832 88 R CB 0.103 30.482 30.300 0.132 0.000 1.139 88 R HN 0.442 nan 8.270 nan 0.000 0.457 89 F N 2.508 122.489 119.950 0.052 0.000 2.334 89 F HA 0.183 4.710 4.527 -0.001 0.000 0.367 89 F C 0.792 176.605 175.800 0.021 0.000 1.115 89 F CA -0.473 57.547 58.000 0.034 0.000 1.116 89 F CB 1.367 40.387 39.000 0.033 0.000 1.230 89 F HN 0.482 nan 8.300 nan 0.000 0.484 90 T N 2.570 117.159 114.554 0.058 0.000 2.856 90 T HA 0.157 4.505 4.350 -0.004 0.000 0.306 90 T C -0.974 173.757 174.700 0.051 0.000 1.062 90 T CA -1.162 60.961 62.100 0.038 0.000 1.083 90 T CB 0.552 69.414 68.868 -0.011 0.000 0.984 90 T HN 0.350 nan 8.240 nan 0.000 0.542 91 P HA -0.128 nan 4.420 nan 0.000 0.208 91 P C 0.676 177.994 177.300 0.030 0.000 1.189 91 P CA 1.313 64.439 63.100 0.042 0.000 0.931 91 P CB 0.014 31.732 31.700 0.029 0.000 0.783 95 V N 0.936 120.816 119.914 -0.056 0.000 2.407 95 V HA -0.093 4.025 4.120 -0.004 0.000 0.248 95 V C 2.952 179.004 176.094 -0.070 0.000 1.055 95 V CA 2.169 64.435 62.300 -0.057 0.000 1.049 95 V CB -0.981 30.821 31.823 -0.035 0.000 0.662 95 V HN 0.929 nan 8.190 nan 0.000 0.455 96 R N 0.107 120.572 120.500 -0.059 0.000 2.083 96 R HA -0.144 4.194 4.340 -0.004 0.000 0.237 96 R C 1.323 177.578 176.300 -0.075 0.000 1.137 96 R CA 1.314 57.380 56.100 -0.056 0.000 0.951 96 R CB -0.040 30.235 30.300 -0.042 0.000 0.851 96 R HN 0.641 nan 8.270 nan 0.000 0.434 100 K N 1.045 121.390 120.400 -0.093 0.000 2.057 100 K HA -0.089 4.228 4.320 -0.004 0.000 0.206 100 K C 1.930 178.468 176.600 -0.105 0.000 1.050 100 K CA 1.551 57.794 56.287 -0.072 0.000 0.935 100 K CB 0.125 32.587 32.500 -0.062 0.000 0.715 100 K HN 0.092 nan 8.250 nan 0.000 0.439 101 L N 0.558 121.678 121.223 -0.171 0.000 2.046 101 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 101 L C 1.525 178.111 176.870 -0.473 0.000 1.077 101 L CA 1.481 56.172 54.840 -0.248 0.000 0.747 101 L CB -0.260 41.627 42.059 -0.287 0.000 0.896 101 L HN 0.108 nan 8.230 nan 0.000 0.432 102 L N -0.540 120.442 121.223 -0.401 0.000 2.622 102 L HA -0.049 4.289 4.340 -0.004 0.000 0.233 102 L C 1.991 178.797 176.870 -0.106 0.000 1.156 102 L CA 1.289 55.913 54.840 -0.359 0.000 0.866 102 L CB -0.754 41.309 42.059 0.007 0.000 0.980 102 L HN 0.431 nan 8.230 nan 0.000 0.448 103 E N -2.448 117.700 120.200 -0.088 0.000 2.485 103 E HA 0.011 4.359 4.350 -0.004 0.000 0.213 103 E C 2.056 178.672 176.600 0.026 0.000 0.923 103 E CA 0.663 57.067 56.400 0.007 0.000 1.054 103 E CB 0.356 30.083 29.700 0.045 0.000 1.077 103 E HN 0.447 nan 8.360 nan 0.000 0.509 104 S N 0.006 115.709 115.700 0.004 0.000 2.383 104 S HA -0.043 4.425 4.470 -0.004 0.000 0.227 104 S C 1.918 176.581 174.600 0.104 0.000 1.026 104 S CA 0.996 59.225 58.200 0.049 0.000 0.981 104 S CB -0.283 62.941 63.200 0.040 0.000 0.818 104 S HN 0.345 nan 8.310 nan 0.000 0.472 105 G N 0.431 109.356 108.800 0.208 0.000 2.179 105 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.260 105 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.260 105 G C 0.062 175.074 174.900 0.186 0.000 0.977 105 G CA 0.245 45.483 45.100 0.229 0.000 0.641 105 G HN 0.499 nan 8.290 nan 0.000 0.533 106 K N 2.301 122.841 120.400 0.234 0.000 2.083 106 K HA 0.370 4.688 4.320 -0.004 0.000 0.246 106 K C 0.919 177.563 176.600 0.072 0.000 1.160 106 K CA 0.059 56.420 56.287 0.125 0.000 1.060 106 K CB -0.111 32.451 32.500 0.103 0.000 1.417 106 K HN 0.639 nan 8.250 nan 0.000 0.329 107 E N 0.509 120.652 120.200 -0.095 0.000 2.371 107 E HA 0.293 4.641 4.350 -0.004 0.000 0.257 107 E C -0.222 176.252 176.600 -0.210 0.000 1.134 107 E CA -0.577 55.652 56.400 -0.285 0.000 0.919 107 E CB 0.792 30.316 29.700 -0.294 0.000 1.025 107 E HN 0.481 nan 8.360 nan 0.000 0.438 108 A N 1.916 124.569 122.820 -0.278 0.000 2.401 108 A HA 0.118 4.436 4.320 -0.004 0.000 0.259 108 A C -0.231 177.051 177.584 -0.503 0.000 1.103 108 A CA -0.071 51.751 52.037 -0.357 0.000 0.789 108 A CB 0.395 19.151 19.000 -0.407 0.000 1.035 108 A HN 0.508 nan 8.150 nan 0.000 0.491 109 Q N 0.603 120.107 119.800 -0.493 0.000 2.312 109 Q HA 0.550 4.888 4.340 -0.004 0.000 0.263 109 Q C -1.622 174.007 176.000 -0.620 0.000 0.995 109 Q CA -0.242 55.290 55.803 -0.453 0.000 0.853 109 Q CB 2.007 30.631 28.738 -0.190 0.000 1.300 109 Q HN 0.678 nan 8.270 nan 0.000 0.448 110 F N 2.746 122.451 119.950 -0.408 0.000 2.422 110 F HA 0.437 4.962 4.527 -0.003 0.000 0.333 110 F C -1.899 173.709 175.800 -0.321 0.000 1.095 110 F CA -2.305 55.413 58.000 -0.469 0.000 1.038 110 F CB 0.963 39.472 39.000 -0.818 0.000 1.156 110 F HN 0.328 nan 8.300 nan 0.000 0.483 111 P HA 0.368 nan 4.420 nan 0.000 0.288 111 P C -1.272 176.233 177.300 0.341 0.000 1.267 111 P CA -0.456 62.759 63.100 0.192 0.000 0.815 111 P CB 2.084 33.855 31.700 0.120 0.000 0.989 112 L N 3.790 125.234 121.223 0.369 0.000 2.485 112 L HA 0.365 4.703 4.340 -0.004 0.000 0.260 112 L C -0.143 176.860 176.870 0.221 0.000 0.998 112 L CA -0.492 54.526 54.840 0.298 0.000 0.883 112 L CB 0.839 43.071 42.059 0.288 0.000 1.196 112 L HN 0.186 nan 8.230 nan 0.000 0.443 113 R N 6.204 126.788 120.500 0.141 0.000 2.248 113 R HA 0.350 4.688 4.340 -0.004 0.000 0.337 113 R C -1.040 175.290 176.300 0.050 0.000 1.085 113 R CA -0.297 55.859 56.100 0.094 0.000 0.934 113 R CB 0.076 30.416 30.300 0.067 0.000 1.034 113 R HN 0.578 nan 8.270 nan 0.000 0.465 114 L N 3.935 125.168 121.223 0.017 0.000 2.262 114 L HA 0.339 4.677 4.340 -0.004 0.000 0.288 114 L C -0.079 176.746 176.870 -0.075 0.000 1.035 114 L CA -0.959 53.738 54.840 -0.238 0.000 0.820 114 L CB 1.547 43.222 42.059 -0.640 0.000 1.204 114 L HN 0.207 nan 8.230 nan 0.000 0.424 115 V N 3.091 123.070 119.914 0.108 0.000 2.481 115 V HA 0.145 4.263 4.120 -0.004 0.000 0.286 115 V C 0.409 176.616 176.094 0.189 0.000 1.042 115 V CA -0.861 61.510 62.300 0.119 0.000 0.928 115 V CB 1.639 33.525 31.823 0.105 0.000 0.986 115 V HN 0.789 nan 8.190 nan 0.000 0.462 116 E N 3.535 123.775 120.200 0.067 0.000 2.392 116 E HA 0.484 4.832 4.350 -0.004 0.000 0.264 116 E C 0.408 177.033 176.600 0.042 0.000 1.024 116 E CA 0.340 56.763 56.400 0.039 0.000 0.903 116 E CB 0.700 30.365 29.700 -0.058 0.000 0.963 116 E HN 1.211 nan 8.360 nan 0.000 0.432 120 L N 1.610 122.643 121.223 -0.317 0.000 2.083 120 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 120 L C 2.046 178.772 176.870 -0.241 0.000 1.083 120 L CA 2.702 57.279 54.840 -0.439 0.000 0.752 120 L CB -0.398 41.330 42.059 -0.551 0.000 0.899 120 L HN 0.818 nan 8.230 nan 0.000 0.433 121 S N -1.711 114.008 115.700 0.032 0.000 2.419 121 S HA -0.171 4.297 4.470 -0.004 0.000 0.233 121 S C 1.643 176.246 174.600 0.005 0.000 1.016 121 S CA 1.077 59.336 58.200 0.098 0.000 0.974 121 S CB -0.721 62.590 63.200 0.186 0.000 0.786 121 S HN 0.537 nan 8.310 nan 0.000 0.492 122 D N 0.852 121.220 120.400 -0.052 0.000 2.097 122 D HA -0.049 4.589 4.640 -0.004 0.000 0.197 122 D C 1.684 178.041 176.300 0.095 0.000 0.984 122 D CA 1.162 55.157 54.000 -0.008 0.000 0.826 122 D CB -0.455 40.322 40.800 -0.038 0.000 0.973 122 D HN 0.429 nan 8.370 nan 0.000 0.460 123 Y N 0.965 121.226 120.300 -0.066 0.000 2.274 123 Y HA -0.015 4.533 4.550 -0.003 0.000 0.290 123 Y C 2.489 178.309 175.900 -0.134 0.000 1.145 123 Y CA 0.107 58.139 58.100 -0.113 0.000 1.203 123 Y CB -0.904 37.434 38.460 -0.203 0.000 0.984 123 Y HN -0.019 nan 8.280 nan 0.000 0.533 124 L N -0.532 120.699 121.223 0.014 0.000 2.240 124 L HA -0.129 4.209 4.340 -0.004 0.000 0.211 124 L C 2.405 179.263 176.870 -0.021 0.000 1.106 124 L CA 1.060 55.875 54.840 -0.041 0.000 0.793 124 L CB -0.315 41.703 42.059 -0.068 0.000 0.927 124 L HN 0.046 nan 8.230 nan 0.000 0.446 125 K N -0.136 120.264 120.400 0.001 0.000 2.167 125 K HA -0.135 4.183 4.320 -0.004 0.000 0.203 125 K C 2.126 178.727 176.600 0.001 0.000 1.052 125 K CA 0.873 57.157 56.287 -0.005 0.000 0.956 125 K CB 0.159 32.662 32.500 0.005 0.000 0.735 125 K HN 0.304 nan 8.250 nan 0.000 0.451 126 Q N 0.311 120.126 119.800 0.025 0.000 2.124 126 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 126 Q C 2.074 178.072 176.000 -0.003 0.000 0.977 126 Q CA 1.252 57.070 55.803 0.025 0.000 0.850 126 Q CB -0.007 28.762 28.738 0.052 0.000 0.901 126 Q HN 0.311 nan 8.270 nan 0.000 0.429 127 L N 0.160 121.369 121.223 -0.023 0.000 2.093 127 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 127 L C 2.478 179.366 176.870 0.030 0.000 1.085 127 L CA 0.809 55.626 54.840 -0.040 0.000 0.755 127 L CB -0.235 41.784 42.059 -0.067 0.000 0.904 127 L HN 0.146 nan 8.230 nan 0.000 0.435 128 R N 0.240 120.733 120.500 -0.013 0.000 2.115 128 R HA -0.125 4.213 4.340 -0.004 0.000 0.230 128 R C 1.744 178.017 176.300 -0.044 0.000 1.111 128 R CA 1.147 57.191 56.100 -0.093 0.000 0.976 128 R CB -0.301 29.909 30.300 -0.151 0.000 0.870 128 R HN 0.508 nan 8.270 nan 0.000 0.445 129 E N -0.000 120.188 120.200 -0.020 0.000 2.474 129 E HA 0.158 4.506 4.350 -0.004 0.000 0.194 129 E C 0.039 176.630 176.600 -0.015 0.000 1.041 129 E CA -0.212 56.177 56.400 -0.019 0.000 0.874 129 E CB 0.498 30.189 29.700 -0.015 0.000 0.914 129 E HN 0.169 nan 8.360 nan 0.000 0.498 130 A N 2.740 125.559 122.820 -0.001 0.000 2.425 130 A HA 0.290 4.608 4.320 -0.004 0.000 0.249 130 A C -2.313 175.219 177.584 -0.087 0.000 1.084 130 A CA -1.227 50.805 52.037 -0.009 0.000 0.781 130 A CB -0.074 18.925 19.000 -0.001 0.000 1.019 130 A HN -0.115 nan 8.150 nan 0.000 0.490 131 P HA 0.336 nan 4.420 nan 0.000 0.276 131 P C -1.043 175.921 177.300 -0.559 0.000 1.235 131 P CA 0.311 63.047 63.100 -0.606 0.000 0.772 131 P CB -0.168 31.043 31.700 -0.815 0.000 0.871 132 Y N 0.705 120.905 120.300 -0.166 0.000 3.178 132 Y HA -0.170 4.378 4.550 -0.003 0.000 0.200 132 Y C 0.051 175.885 175.900 -0.110 0.000 1.427 132 Y CA -0.357 57.637 58.100 -0.177 0.000 1.250 132 Y CB -2.112 36.156 38.460 -0.321 0.000 1.421 132 Y HN 0.300 nan 8.280 nan 0.000 0.506 133 I N 1.412 121.895 120.570 -0.145 0.000 2.362 133 I HA 0.192 4.359 4.170 -0.004 0.000 0.289 133 I C 0.393 176.182 176.117 -0.547 0.000 0.994 133 I CA -1.139 59.983 61.300 -0.296 0.000 1.158 133 I CB 1.708 39.526 38.000 -0.303 0.000 1.315 133 I HN 0.200 nan 8.210 nan 0.000 0.451 134 K N 6.358 126.555 120.400 -0.339 0.000 2.349 134 K HA 0.139 4.457 4.320 -0.004 0.000 0.289 134 K C -0.361 176.058 176.600 -0.302 0.000 1.064 134 K CA -0.443 55.662 56.287 -0.305 0.000 0.947 134 K CB 0.327 32.752 32.500 -0.124 0.000 1.007 134 K HN 0.451 nan 8.250 nan 0.000 0.478 135 H N 3.718 122.768 119.070 -0.033 0.000 2.969 135 H HA 0.022 4.576 4.556 -0.003 0.000 0.269 135 H C 0.871 176.180 175.328 -0.030 0.000 1.223 135 H CA 0.048 56.072 56.048 -0.040 0.000 1.400 135 H CB 0.263 30.002 29.762 -0.038 0.000 1.500 135 H HN 0.620 nan 8.280 nan 0.000 0.486 136 T N 0.233 114.817 114.554 0.050 0.000 3.069 136 T HA 0.210 4.558 4.350 -0.004 0.000 0.252 136 T C 0.771 175.482 174.700 0.019 0.000 1.053 136 T CA -0.296 61.818 62.100 0.024 0.000 0.964 136 T CB 0.176 69.044 68.868 0.000 0.000 1.005 136 T HN 0.196 nan 8.240 nan 0.000 0.532 137 L N 2.699 123.937 121.223 0.026 0.000 2.276 137 L HA 0.354 4.692 4.340 -0.004 0.000 0.286 137 L C 1.679 178.553 176.870 0.007 0.000 1.061 137 L CA -0.689 54.156 54.840 0.008 0.000 0.807 137 L CB 1.374 43.431 42.059 -0.003 0.000 1.177 137 L HN 0.229 nan 8.230 nan 0.000 0.429 138 S N 1.087 116.789 115.700 0.003 0.000 2.368 138 S HA -0.089 4.379 4.470 -0.004 0.000 0.225 138 S C 0.260 174.857 174.600 -0.006 0.000 1.030 138 S CA 0.895 59.096 58.200 0.000 0.000 0.999 138 S CB -0.400 62.801 63.200 0.001 0.000 0.844 138 S HN 0.822 nan 8.310 nan 0.000 0.459 139 D N -0.839 119.559 120.400 -0.004 0.000 2.652 139 D HA 0.387 5.025 4.640 -0.004 0.000 0.285 139 D C -1.282 175.017 176.300 -0.001 0.000 1.173 139 D CA -0.863 53.133 54.000 -0.006 0.000 0.981 139 D CB 0.042 40.841 40.800 -0.001 0.000 1.440 139 D HN -0.203 nan 8.370 nan 0.000 0.485 140 D N -0.609 119.792 120.400 0.002 0.000 2.395 140 D HA 0.079 4.717 4.640 -0.004 0.000 0.226 140 D C -0.186 176.158 176.300 0.072 0.000 1.146 140 D CA -0.048 53.960 54.000 0.014 0.000 0.830 140 D CB 0.259 41.059 40.800 0.001 0.000 0.958 140 D HN 0.187 nan 8.370 nan 0.000 0.501 141 K N 0.217 120.663 120.400 0.077 0.000 2.355 141 K HA 0.018 4.336 4.320 -0.004 0.000 0.270 141 K C 0.780 177.505 176.600 0.208 0.000 1.003 141 K CA -0.327 56.041 56.287 0.135 0.000 0.957 141 K CB 0.897 33.443 32.500 0.076 0.000 0.939 141 K HN -0.032 nan 8.250 nan 0.000 0.482 142 Y N 1.143 121.452 120.300 0.015 0.000 2.224 142 Y HA -0.222 4.326 4.550 -0.003 0.000 0.289 142 Y C 2.296 178.224 175.900 0.047 0.000 1.146 142 Y CA 1.526 59.653 58.100 0.044 0.000 1.182 142 Y CB -0.617 37.886 38.460 0.072 0.000 0.983 142 Y HN 0.793 nan 8.280 nan 0.000 0.524 143 A N -0.868 122.066 122.820 0.190 0.000 1.969 143 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 143 A C 2.271 179.891 177.584 0.060 0.000 1.169 143 A CA 2.036 54.137 52.037 0.106 0.000 0.635 143 A CB -1.040 18.007 19.000 0.078 0.000 0.810 143 A HN 0.417 nan 8.150 nan 0.000 0.445 144 T N -0.441 114.147 114.554 0.056 0.000 2.821 144 T HA -0.083 4.265 4.350 -0.004 0.000 0.267 144 T C 1.808 176.516 174.700 0.013 0.000 1.046 144 T CA 1.454 63.570 62.100 0.027 0.000 1.139 144 T CB -0.318 68.564 68.868 0.024 0.000 0.871 144 T HN 0.158 nan 8.240 nan 0.000 0.454 145 V N 1.604 121.526 119.914 0.014 0.000 2.427 145 V HA -0.070 4.048 4.120 -0.004 0.000 0.248 145 V C 2.866 178.961 176.094 0.002 0.000 1.051 145 V CA 1.503 63.797 62.300 -0.010 0.000 1.048 145 V CB -1.060 30.723 31.823 -0.067 0.000 0.666 145 V HN 0.524 nan 8.190 nan 0.000 0.456 146 A N -0.486 122.342 122.820 0.014 0.000 2.014 146 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 146 A C 2.157 179.720 177.584 -0.035 0.000 1.163 146 A CA 1.794 53.822 52.037 -0.015 0.000 0.652 146 A CB -0.367 18.639 19.000 0.009 0.000 0.808 146 A HN 0.553 nan 8.150 nan 0.000 0.449 147 Q N 0.063 119.853 119.800 -0.016 0.000 2.016 147 Q HA -0.015 4.323 4.340 -0.004 0.000 0.200 147 Q C 2.051 178.035 176.000 -0.026 0.000 0.978 147 Q CA 2.213 58.004 55.803 -0.021 0.000 0.833 147 Q CB -0.544 28.189 28.738 -0.009 0.000 0.895 147 Q HN 0.506 nan 8.270 nan 0.000 0.427 148 A N -0.226 122.582 122.820 -0.020 0.000 2.015 148 A HA -0.068 4.250 4.320 -0.004 0.000 0.219 148 A C 1.937 179.505 177.584 -0.028 0.000 1.163 148 A CA 1.093 53.118 52.037 -0.020 0.000 0.646 148 A CB -0.474 18.517 19.000 -0.015 0.000 0.806 148 A HN 0.462 nan 8.150 nan 0.000 0.448 149 L N -1.079 120.119 121.223 -0.041 0.000 2.509 149 L HA 0.073 4.411 4.340 -0.004 0.000 0.222 149 L C -0.010 176.807 176.870 -0.088 0.000 1.123 149 L CA 0.240 55.040 54.840 -0.067 0.000 0.856 149 L CB -0.183 41.810 42.059 -0.109 0.000 0.985 149 L HN 0.455 nan 8.230 nan 0.000 0.456 150 E N 0.706 120.861 120.200 -0.076 0.000 2.230 150 E HA -0.224 4.124 4.350 -0.004 0.000 0.206 150 E C -0.495 176.038 176.600 -0.112 0.000 1.309 150 E CA 0.019 56.373 56.400 -0.077 0.000 0.697 150 E CB -1.609 28.058 29.700 -0.056 0.000 1.146 150 E HN 0.377 nan 8.360 nan 0.000 0.363 151 L N 1.030 122.166 121.223 -0.145 0.000 2.380 151 L HA 0.080 4.418 4.340 -0.004 0.000 0.273 151 L C 1.716 178.477 176.870 -0.182 0.000 1.138 151 L CA -0.209 54.514 54.840 -0.196 0.000 0.832 151 L CB 0.628 42.545 42.059 -0.236 0.000 1.124 151 L HN 0.156 nan 8.230 nan 0.000 0.454 152 E N 1.184 121.257 120.200 -0.211 0.000 2.051 152 E HA -0.104 4.244 4.350 -0.004 0.000 0.192 152 E C -0.085 176.333 176.600 -0.304 0.000 0.991 152 E CA 1.232 57.490 56.400 -0.236 0.000 0.799 152 E CB 0.037 29.583 29.700 -0.256 0.000 0.748 152 E HN 0.486 nan 8.360 nan 0.000 0.449 153 N N 1.019 119.474 118.700 -0.409 0.000 2.558 153 N HA 0.141 4.879 4.740 -0.004 0.000 0.242 153 N C -2.332 173.032 175.510 -0.243 0.000 0.979 153 N CA -1.243 51.529 53.050 -0.463 0.000 0.931 153 N CB 1.516 39.378 38.487 -1.042 0.000 1.122 153 N HN -0.045 nan 8.380 nan 0.000 0.508 154 P HA 0.022 nan 4.420 nan 0.000 0.237 154 P C 0.762 178.103 177.300 0.069 0.000 1.178 154 P CA 0.799 63.879 63.100 -0.033 0.000 0.766 154 P CB 0.589 32.274 31.700 -0.025 0.000 0.876 155 E N -1.832 118.427 120.200 0.098 0.000 2.385 155 E HA -0.043 4.304 4.350 -0.004 0.000 0.194 155 E C 0.054 176.882 176.600 0.381 0.000 1.013 155 E CA 0.489 57.025 56.400 0.227 0.000 0.866 155 E CB -0.106 29.724 29.700 0.217 0.000 0.832 155 E HN 0.375 nan 8.360 nan 0.000 0.500 156 W N 1.506 122.786 121.300 -0.034 0.000 1.611 156 W HA 0.308 4.966 4.660 -0.004 0.000 0.395 156 W C 1.166 177.601 176.519 -0.141 0.000 0.698 156 W CA -0.692 56.598 57.345 -0.092 0.000 1.845 156 W CB -0.717 28.520 29.460 -0.371 0.000 1.818 156 W HN 0.033 nan 8.180 nan 0.000 0.270 157 I N -0.189 120.587 120.570 0.343 0.000 3.345 157 I HA 0.149 4.317 4.170 -0.004 0.000 0.258 157 I C 0.894 177.341 176.117 0.549 0.000 1.134 157 I CA 0.033 61.542 61.300 0.349 0.000 1.457 157 I CB 0.228 38.406 38.000 0.295 0.000 1.425 157 I HN -0.254 nan 8.210 nan 0.000 0.461 158 E N 0.938 121.454 120.200 0.526 0.000 2.414 158 E HA 0.273 4.620 4.350 -0.004 0.000 0.263 158 E C 0.769 177.566 176.600 0.329 0.000 1.000 158 E CA 1.173 57.842 56.400 0.448 0.000 0.914 158 E CB 0.350 30.287 29.700 0.394 0.000 0.948 158 E HN 0.570 nan 8.360 nan 0.000 0.444 159 G N 3.399 112.349 108.800 0.249 0.000 2.199 159 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.254 159 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.254 159 G C 0.199 175.044 174.900 -0.092 0.000 0.982 159 G CA 0.226 45.337 45.100 0.018 0.000 0.632 159 G HN 0.571 nan 8.290 nan 0.000 0.529 160 W N 0.305 121.652 121.300 0.079 0.000 3.121 160 W HA 0.710 5.368 4.660 -0.004 0.000 0.441 160 W C -0.133 176.155 176.519 -0.385 0.000 0.878 160 W CA -0.767 56.503 57.345 -0.126 0.000 2.101 160 W CB -0.034 29.355 29.460 -0.118 0.000 1.067 160 W HN 0.085 nan 8.180 nan 0.000 0.834 161 F N 0.240 120.405 119.950 0.358 0.000 2.557 161 F HA 0.241 4.766 4.527 -0.004 0.000 0.316 161 F C -0.151 175.871 175.800 0.371 0.000 1.141 161 F CA -1.688 56.524 58.000 0.354 0.000 0.922 161 F CB 0.846 40.046 39.000 0.332 0.000 1.194 161 F HN -0.114 nan 8.300 nan 0.000 0.443 162 W N 7.353 128.886 121.300 0.389 0.000 2.368 162 W HA 0.262 4.920 4.660 -0.004 0.000 0.316 162 W C -2.734 174.072 176.519 0.477 0.000 1.375 162 W CA -1.752 55.822 57.345 0.381 0.000 1.261 162 W CB 1.209 30.920 29.460 0.419 0.000 1.298 162 W HN 0.274 nan 8.180 nan 0.000 0.539 163 P HA 0.203 nan 4.420 nan 0.000 0.287 163 P C -0.871 176.202 177.300 -0.379 0.000 1.281 163 P CA 0.286 63.273 63.100 -0.187 0.000 0.781 163 P CB 1.865 33.457 31.700 -0.180 0.000 0.903 164 D N 0.941 121.297 120.400 -0.073 0.000 2.738 164 D HA 0.174 4.812 4.640 -0.004 0.000 0.308 164 D C -0.945 175.253 176.300 -0.170 0.000 1.311 164 D CA -0.221 53.629 54.000 -0.251 0.000 0.799 164 D CB 1.463 41.964 40.800 -0.499 0.000 1.332 164 D HN 0.040 nan 8.370 nan 0.000 0.441 165 T N 1.573 116.018 114.554 -0.183 0.000 2.776 165 T HA 0.275 4.623 4.350 -0.004 0.000 0.292 165 T C -0.046 174.586 174.700 -0.114 0.000 0.921 165 T CA -0.140 61.924 62.100 -0.060 0.000 1.038 165 T CB -0.253 68.598 68.868 -0.029 0.000 0.910 165 T HN 0.103 nan 8.240 nan 0.000 0.536 169 T N 0.308 115.027 114.554 0.275 0.000 2.934 169 T HA 0.825 5.173 4.350 -0.004 0.000 0.283 169 T C 0.461 175.360 174.700 0.332 0.000 1.005 169 T CA -0.267 61.956 62.100 0.206 0.000 1.041 169 T CB 1.374 70.293 68.868 0.086 0.000 1.042 169 T HN 1.382 nan 8.240 nan 0.000 0.505 170 A N 1.663 124.664 122.820 0.301 0.000 2.483 170 A HA 0.377 4.695 4.320 -0.004 0.000 0.238 170 A C 1.054 178.707 177.584 0.114 0.000 1.070 170 A CA 0.129 52.270 52.037 0.172 0.000 0.770 170 A CB -1.157 17.834 19.000 -0.014 0.000 1.008 170 A HN 1.252 nan 8.150 nan 0.000 0.497 171 N N -0.753 118.010 118.700 0.106 0.000 2.741 171 N HA -0.145 4.593 4.740 -0.004 0.000 0.251 171 N C -0.080 175.454 175.510 0.040 0.000 1.112 171 N CA 1.464 54.542 53.050 0.047 0.000 0.750 171 N CB -1.497 37.002 38.487 0.020 0.000 1.119 171 N HN 0.787 nan 8.380 nan 0.000 0.561 172 T N 0.482 115.091 114.554 0.093 0.000 2.919 172 T HA 0.294 4.641 4.350 -0.004 0.000 0.302 172 T C 0.888 175.563 174.700 -0.042 0.000 1.031 172 T CA 0.312 62.446 62.100 0.056 0.000 1.127 172 T CB 0.749 69.701 68.868 0.139 0.000 0.952 172 T HN 0.340 nan 8.240 nan 0.000 0.540 173 T N 0.011 114.535 114.554 -0.050 0.000 2.860 173 T HA 0.141 4.489 4.350 -0.004 0.000 0.299 173 T C 1.097 175.730 174.700 -0.112 0.000 1.045 173 T CA -0.701 61.350 62.100 -0.081 0.000 1.071 173 T CB 0.644 69.483 68.868 -0.048 0.000 0.985 173 T HN 0.600 nan 8.240 nan 0.000 0.537 174 D N 1.368 121.701 120.400 -0.113 0.000 2.144 174 D HA -0.137 4.501 4.640 -0.004 0.000 0.199 174 D C 1.921 178.160 176.300 -0.100 0.000 0.984 174 D CA 0.807 54.736 54.000 -0.118 0.000 0.834 174 D CB -0.970 39.793 40.800 -0.061 0.000 0.955 174 D HN 0.363 nan 8.370 nan 0.000 0.465 175 V N 0.965 120.841 119.914 -0.064 0.000 2.343 175 V HA -0.178 3.940 4.120 -0.004 0.000 0.247 175 V C 2.670 178.742 176.094 -0.037 0.000 1.051 175 V CA 1.843 64.118 62.300 -0.042 0.000 1.036 175 V CB -0.926 30.881 31.823 -0.025 0.000 0.654 175 V HN 0.413 nan 8.190 nan 0.000 0.451 176 A N -0.698 122.098 122.820 -0.040 0.000 2.014 176 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 176 A C 2.085 179.640 177.584 -0.048 0.000 1.163 176 A CA 1.428 53.451 52.037 -0.024 0.000 0.652 176 A CB -0.374 18.622 19.000 -0.008 0.000 0.808 176 A HN 0.421 nan 8.150 nan 0.000 0.449 177 L N -0.423 120.740 121.223 -0.099 0.000 2.095 177 L HA 0.075 4.412 4.340 -0.004 0.000 0.204 177 L C 2.183 178.893 176.870 -0.268 0.000 1.080 177 L CA 1.388 56.118 54.840 -0.183 0.000 0.759 177 L CB -0.573 41.350 42.059 -0.227 0.000 0.914 177 L HN 0.378 nan 8.230 nan 0.000 0.439 178 L N -0.895 120.230 121.223 -0.164 0.000 2.141 178 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 178 L C 2.504 179.443 176.870 0.115 0.000 1.094 178 L CA 1.118 55.931 54.840 -0.047 0.000 0.763 178 L CB -0.453 41.591 42.059 -0.024 0.000 0.908 178 L HN 0.221 nan 8.230 nan 0.000 0.437 179 K N 0.000 120.428 120.400 0.046 0.000 2.057 179 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 179 K C 2.286 178.929 176.600 0.072 0.000 1.049 179 K CA 1.247 57.583 56.287 0.081 0.000 0.931 179 K CB 0.047 32.571 32.500 0.040 0.000 0.714 179 K HN 0.161 nan 8.250 nan 0.000 0.440 180 R N -0.317 120.168 120.500 -0.025 0.000 2.092 180 R HA -0.068 4.270 4.340 -0.004 0.000 0.231 180 R C 2.262 178.502 176.300 -0.100 0.000 1.119 180 R CA 1.249 57.329 56.100 -0.033 0.000 0.970 180 R CB -0.214 30.056 30.300 -0.051 0.000 0.864 180 R HN 0.175 nan 8.270 nan 0.000 0.440 181 A N 0.138 122.749 122.820 -0.348 0.000 1.898 181 A HA -0.215 4.103 4.320 -0.004 0.000 0.216 181 A C 1.910 179.647 177.584 0.256 0.000 1.181 181 A CA 1.713 53.643 52.037 -0.178 0.000 0.620 181 A CB -0.638 18.208 19.000 -0.257 0.000 0.819 181 A HN 0.403 nan 8.150 nan 0.000 0.442 182 H N 0.033 119.178 119.070 0.124 0.000 2.299 182 H HA -0.024 4.530 4.556 -0.004 0.000 0.302 182 H C 1.958 177.322 175.328 0.060 0.000 1.078 182 H CA 2.174 58.200 56.048 -0.036 0.000 1.323 182 H CB -0.104 29.562 29.762 -0.158 0.000 1.381 182 H HN 0.390 nan 8.280 nan 0.000 0.498 183 K N 0.468 120.869 120.400 0.001 0.000 2.103 183 K HA -0.132 4.186 4.320 -0.004 0.000 0.207 183 K C 1.230 177.816 176.600 -0.022 0.000 1.048 183 K CA 0.801 57.065 56.287 -0.039 0.000 0.930 183 K CB -0.004 32.523 32.500 0.045 0.000 0.716 183 K HN 0.239 nan 8.250 nan 0.000 0.444 187 K N 1.258 121.653 120.400 -0.008 0.000 2.063 187 K HA -0.067 4.250 4.320 -0.004 0.000 0.208 187 K C 2.102 178.689 176.600 -0.022 0.000 1.048 187 K CA 1.897 58.170 56.287 -0.023 0.000 0.928 187 K CB -0.249 32.208 32.500 -0.071 0.000 0.713 187 K HN 0.549 nan 8.250 nan 0.000 0.442 188 A N 0.682 123.472 122.820 -0.050 0.000 1.930 188 A HA -0.088 4.229 4.320 -0.004 0.000 0.217 188 A C 2.313 179.929 177.584 0.054 0.000 1.175 188 A CA 1.162 53.186 52.037 -0.021 0.000 0.627 188 A CB -0.469 18.523 19.000 -0.013 0.000 0.815 188 A HN 0.069 nan 8.150 nan 0.000 0.443 189 V N 0.702 120.644 119.914 0.046 0.000 2.307 189 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 189 V C 2.151 178.320 176.094 0.125 0.000 1.045 189 V CA 2.357 64.675 62.300 0.030 0.000 1.024 189 V CB -0.840 30.931 31.823 -0.087 0.000 0.651 189 V HN 0.488 nan 8.190 nan 0.000 0.449 190 D N -0.338 120.141 120.400 0.130 0.000 2.149 190 D HA -0.153 4.485 4.640 -0.004 0.000 0.198 190 D C 2.370 178.777 176.300 0.179 0.000 0.990 190 D CA 1.719 55.819 54.000 0.167 0.000 0.839 190 D CB -0.295 40.575 40.800 0.116 0.000 0.948 190 D HN 0.418 nan 8.370 nan 0.000 0.460 191 S N -0.461 115.309 115.700 0.118 0.000 2.387 191 S HA -0.032 4.436 4.470 -0.004 0.000 0.226 191 S C 1.963 176.638 174.600 0.124 0.000 1.026 191 S CA 1.165 59.424 58.200 0.099 0.000 0.972 191 S CB -0.078 63.154 63.200 0.053 0.000 0.814 191 S HN 0.229 nan 8.310 nan 0.000 0.477 192 A N 1.449 124.352 122.820 0.139 0.000 1.897 192 A HA -0.011 4.307 4.320 -0.004 0.000 0.215 192 A C 2.042 179.723 177.584 0.162 0.000 1.181 192 A CA 1.121 53.245 52.037 0.145 0.000 0.620 192 A CB -1.240 17.833 19.000 0.121 0.000 0.821 192 A HN 0.856 nan 8.150 nan 0.000 0.443 193 W N 1.036 122.343 121.300 0.012 0.000 2.333 193 W HA -0.160 4.497 4.660 -0.004 0.000 0.316 193 W C 1.697 178.237 176.519 0.036 0.000 1.215 193 W CA 2.062 59.417 57.345 0.016 0.000 1.278 193 W CB -0.131 29.347 29.460 0.030 0.000 1.154 193 W HN 0.376 nan 8.180 nan 0.000 0.486 194 E N -0.440 119.864 120.200 0.174 0.000 2.204 194 E HA -0.093 4.255 4.350 -0.004 0.000 0.194 194 E C 2.113 178.710 176.600 -0.005 0.000 0.989 194 E CA 1.403 57.841 56.400 0.064 0.000 0.824 194 E CB -0.725 29.053 29.700 0.131 0.000 0.756 194 E HN 0.369 nan 8.360 nan 0.000 0.477 195 G N 1.607 110.427 108.800 0.033 0.000 3.088 195 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.217 195 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.217 195 G C 0.735 175.684 174.900 0.082 0.000 1.159 195 G CA -0.436 44.710 45.100 0.077 0.000 0.760 195 G HN 0.119 nan 8.290 nan 0.000 0.550 196 R N 0.139 120.563 120.500 -0.126 0.000 2.784 196 R HA 0.548 4.886 4.340 -0.004 0.000 0.266 196 R C 0.272 176.337 176.300 -0.392 0.000 1.044 196 R CA 0.013 55.887 56.100 -0.377 0.000 1.151 196 R CB 0.480 30.558 30.300 -0.371 0.000 1.037 196 R HN -0.050 nan 8.270 nan 0.000 0.478 197 A N 2.094 124.578 122.820 -0.560 0.000 2.406 197 A HA 0.095 4.412 4.320 -0.004 0.000 0.243 197 A C -0.338 177.124 177.584 -0.204 0.000 1.082 197 A CA -0.388 51.478 52.037 -0.284 0.000 0.786 197 A CB 0.148 19.006 19.000 -0.236 0.000 1.029 197 A HN 0.857 nan 8.150 nan 0.000 0.495 198 D N 0.346 120.668 120.400 -0.130 0.000 2.414 198 D HA 0.381 5.019 4.640 -0.004 0.000 0.242 198 D C 1.012 177.239 176.300 -0.121 0.000 1.129 198 D CA 1.764 55.694 54.000 -0.117 0.000 0.885 198 D CB 0.722 41.476 40.800 -0.076 0.000 1.198 198 D HN 1.177 nan 8.370 nan 0.000 0.437 199 G N 1.733 110.459 108.800 -0.123 0.000 2.326 199 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.286 199 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.286 199 G C -0.143 174.663 174.900 -0.157 0.000 1.096 199 G CA -0.253 44.778 45.100 -0.116 0.000 1.003 199 G HN 0.393 nan 8.290 nan 0.000 0.503 200 L N 0.003 121.103 121.223 -0.205 0.000 2.331 200 L HA 0.547 4.885 4.340 -0.004 0.000 0.275 200 L C -0.940 175.733 176.870 -0.328 0.000 1.022 200 L CA -2.285 52.357 54.840 -0.329 0.000 0.812 200 L CB 1.871 43.697 42.059 -0.389 0.000 1.257 200 L HN 0.033 nan 8.230 nan 0.000 0.435 201 P HA 0.087 nan 4.420 nan 0.000 0.256 201 P C -0.829 176.390 177.300 -0.136 0.000 1.384 201 P CA -0.059 62.899 63.100 -0.238 0.000 0.879 201 P CB -0.124 31.456 31.700 -0.199 0.000 1.403 202 Y N 0.390 120.737 120.300 0.079 0.000 2.377 202 Y HA 0.174 4.722 4.550 -0.003 0.000 0.330 202 Y C 1.770 177.823 175.900 0.255 0.000 1.108 202 Y CA -0.154 58.053 58.100 0.177 0.000 1.308 202 Y CB 0.497 39.151 38.460 0.323 0.000 1.216 202 Y HN -0.273 nan 8.280 nan 0.000 0.518 203 K N 1.076 121.686 120.400 0.350 0.000 2.166 203 K HA 0.035 4.353 4.320 -0.004 0.000 0.201 203 K C -0.382 176.388 176.600 0.283 0.000 1.052 203 K CA 1.086 57.536 56.287 0.272 0.000 0.969 203 K CB 0.093 32.693 32.500 0.166 0.000 0.761 203 K HN 0.895 nan 8.250 nan 0.000 0.459 204 D N -2.749 117.742 120.400 0.153 0.000 2.636 204 D HA 0.236 4.874 4.640 -0.004 0.000 0.275 204 D C 0.085 176.021 176.300 -0.606 0.000 1.130 204 D CA -0.802 53.097 54.000 -0.169 0.000 1.031 204 D CB 0.793 41.620 40.800 0.046 0.000 1.451 204 D HN -0.292 nan 8.370 nan 0.000 0.505 205 K N -0.757 119.119 120.400 -0.874 0.000 2.148 205 K HA -0.111 4.207 4.320 -0.004 0.000 0.204 205 K C 1.428 177.750 176.600 -0.464 0.000 1.050 205 K CA 1.029 56.864 56.287 -0.754 0.000 0.942 205 K CB -0.262 31.981 32.500 -0.429 0.000 0.724 205 K HN 0.334 nan 8.250 nan 0.000 0.446 206 N N 1.271 119.548 118.700 -0.704 0.000 2.223 206 N HA -0.168 4.570 4.740 -0.004 0.000 0.185 206 N C 1.536 176.773 175.510 -0.456 0.000 1.016 206 N CA 1.305 53.943 53.050 -0.687 0.000 0.863 206 N CB 0.169 37.682 38.487 -1.624 0.000 0.983 206 N HN 0.232 nan 8.380 nan 0.000 0.429 207 Q N -0.706 118.876 119.800 -0.364 0.000 2.123 207 Q HA -0.068 4.270 4.340 -0.004 0.000 0.199 207 Q C 1.859 177.638 176.000 -0.368 0.000 0.966 207 Q CA 0.715 56.397 55.803 -0.201 0.000 0.845 207 Q CB -0.079 28.678 28.738 0.032 0.000 0.907 207 Q HN 0.356 nan 8.270 nan 0.000 0.439 208 L N 0.228 121.111 121.223 -0.568 0.000 2.046 208 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 208 L C 2.045 178.629 176.870 -0.476 0.000 1.077 208 L CA 1.419 55.793 54.840 -0.777 0.000 0.747 208 L CB -0.350 41.477 42.059 -0.386 0.000 0.896 208 L HN -0.045 nan 8.230 nan 0.000 0.432 209 V N -0.911 118.730 119.914 -0.456 0.000 2.358 209 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 209 V C 1.591 177.482 176.094 -0.339 0.000 1.047 209 V CA 1.487 63.500 62.300 -0.479 0.000 1.035 209 V CB -0.991 30.344 31.823 -0.813 0.000 0.658 209 V HN 0.472 nan 8.190 nan 0.000 0.452 213 S N 0.512 116.126 115.700 -0.143 0.000 2.423 213 S HA 0.009 4.477 4.470 -0.004 0.000 0.231 213 S C 1.799 176.321 174.600 -0.130 0.000 1.014 213 S CA 1.439 59.558 58.200 -0.135 0.000 0.965 213 S CB -0.561 62.540 63.200 -0.165 0.000 0.785 213 S HN 0.482 nan 8.310 nan 0.000 0.495 214 I N 0.963 121.436 120.570 -0.162 0.000 2.277 214 I HA -0.044 4.124 4.170 -0.004 0.000 0.243 214 I C 2.332 178.364 176.117 -0.142 0.000 1.094 214 I CA 1.036 62.201 61.300 -0.225 0.000 1.393 214 I CB -0.282 37.483 38.000 -0.392 0.000 1.078 214 I HN 0.276 nan 8.210 nan 0.000 0.417 215 I N 0.708 121.245 120.570 -0.055 0.000 2.208 215 I HA -0.315 3.852 4.170 -0.004 0.000 0.245 215 I C 2.565 178.708 176.117 0.044 0.000 1.097 215 I CA 1.455 62.802 61.300 0.079 0.000 1.363 215 I CB -0.325 37.727 38.000 0.087 0.000 1.051 215 I HN 0.230 nan 8.210 nan 0.000 0.413 216 E N 1.489 121.688 120.200 -0.003 0.000 2.085 216 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 216 E C 1.972 178.575 176.600 0.006 0.000 0.994 216 E CA 1.545 57.941 56.400 -0.008 0.000 0.801 216 E CB 0.013 29.693 29.700 -0.033 0.000 0.743 216 E HN 0.225 nan 8.360 nan 0.000 0.453 217 K N 0.254 120.653 120.400 -0.002 0.000 2.418 217 K HA -0.017 4.301 4.320 -0.004 0.000 0.195 217 K C 0.164 176.797 176.600 0.055 0.000 1.035 217 K CA 0.230 56.525 56.287 0.012 0.000 1.003 217 K CB 0.242 32.733 32.500 -0.016 0.000 0.793 217 K HN 0.031 nan 8.250 nan 0.000 0.494 218 E N 2.077 122.329 120.200 0.086 0.000 1.865 218 E HA 0.020 4.368 4.350 -0.004 0.000 0.269 218 E C -1.055 175.599 176.600 0.091 0.000 1.177 218 E CA 0.036 56.522 56.400 0.144 0.000 0.932 218 E CB 0.118 29.984 29.700 0.276 0.000 1.066 218 E HN -0.052 nan 8.360 nan 0.000 0.405 219 T N 3.204 117.821 114.554 0.105 0.000 2.736 219 T HA 0.360 4.708 4.350 -0.004 0.000 0.275 219 T C -0.075 174.704 174.700 0.131 0.000 0.962 219 T CA 0.448 62.608 62.100 0.100 0.000 1.214 219 T CB 0.053 68.983 68.868 0.103 0.000 0.904 219 T HN 0.453 nan 8.240 nan 0.000 0.529 220 A N 3.489 126.365 122.820 0.094 0.000 2.567 220 A HA 0.800 5.118 4.320 -0.004 0.000 0.289 220 A C -0.270 177.361 177.584 0.077 0.000 1.177 220 A CA -0.891 51.220 52.037 0.124 0.000 0.694 220 A CB 0.912 19.934 19.000 0.037 0.000 1.292 220 A HN 0.536 nan 8.150 nan 0.000 0.425 221 V N 0.434 120.397 119.914 0.083 0.000 3.051 221 V HA 0.401 4.519 4.120 -0.004 0.000 0.306 221 V C 1.829 177.944 176.094 0.035 0.000 1.083 221 V CA 0.459 62.790 62.300 0.052 0.000 1.104 221 V CB 0.871 32.725 31.823 0.052 0.000 1.027 221 V HN 1.349 nan 8.190 nan 0.000 0.483 222 A N 2.293 125.127 122.820 0.023 0.000 1.972 222 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 222 A C 2.276 179.863 177.584 0.005 0.000 1.169 222 A CA 1.884 53.928 52.037 0.012 0.000 0.635 222 A CB -0.699 18.307 19.000 0.009 0.000 0.810 222 A HN 1.076 nan 8.150 nan 0.000 0.446 223 S N -0.241 115.465 115.700 0.009 0.000 2.453 223 S HA -0.089 4.379 4.470 -0.004 0.000 0.231 223 S C 1.321 175.912 174.600 -0.015 0.000 1.005 223 S CA 1.191 59.390 58.200 -0.000 0.000 0.949 223 S CB -0.276 62.929 63.200 0.008 0.000 0.774 223 S HN 0.689 nan 8.310 nan 0.000 0.510 224 E N 0.629 120.831 120.200 0.003 0.000 2.479 224 E HA 0.168 4.516 4.350 -0.004 0.000 0.193 224 E C 1.967 178.528 176.600 -0.066 0.000 1.049 224 E CA -0.314 56.079 56.400 -0.011 0.000 0.870 224 E CB 0.013 29.791 29.700 0.130 0.000 0.944 224 E HN 0.471 nan 8.360 nan 0.000 0.492 225 R N 1.199 121.672 120.500 -0.044 0.000 2.091 225 R HA -0.175 4.163 4.340 -0.004 0.000 0.238 225 R C 1.117 177.388 176.300 -0.048 0.000 1.136 225 R CA 1.639 57.716 56.100 -0.038 0.000 0.959 225 R CB 0.097 30.390 30.300 -0.011 0.000 0.856 225 R HN 0.062 nan 8.270 nan 0.000 0.437 226 D N 0.106 120.469 120.400 -0.061 0.000 2.178 226 D HA -0.135 4.503 4.640 -0.004 0.000 0.202 226 D C 1.891 178.127 176.300 -0.107 0.000 0.974 226 D CA 1.127 55.094 54.000 -0.055 0.000 0.841 226 D CB -0.004 40.766 40.800 -0.049 0.000 0.953 226 D HN 0.385 nan 8.370 nan 0.000 0.478 227 Q N -0.217 119.442 119.800 -0.235 0.000 2.137 227 Q HA -0.018 4.320 4.340 -0.004 0.000 0.198 227 Q C 2.304 178.136 176.000 -0.280 0.000 0.960 227 Q CA 0.433 55.975 55.803 -0.435 0.000 0.847 227 Q CB 0.272 28.350 28.738 -1.100 0.000 0.915 227 Q HN 0.109 nan 8.270 nan 0.000 0.448 228 V N 1.118 120.917 119.914 -0.191 0.000 2.343 228 V HA -0.304 3.814 4.120 -0.004 0.000 0.247 228 V C 2.275 178.330 176.094 -0.064 0.000 1.051 228 V CA 1.898 64.059 62.300 -0.232 0.000 1.036 228 V CB -0.939 30.671 31.823 -0.356 0.000 0.654 228 V HN 0.401 nan 8.190 nan 0.000 0.451 229 A N -0.823 122.022 122.820 0.043 0.000 1.883 229 A HA -0.273 4.045 4.320 -0.004 0.000 0.217 229 A C 2.561 180.215 177.584 0.118 0.000 1.186 229 A CA 2.427 54.552 52.037 0.147 0.000 0.624 229 A CB -0.926 18.132 19.000 0.096 0.000 0.822 229 A HN 0.476 nan 8.150 nan 0.000 0.444 230 S N -0.817 114.906 115.700 0.037 0.000 2.359 230 S HA -0.143 4.324 4.470 -0.004 0.000 0.224 230 S C 1.939 176.569 174.600 0.049 0.000 1.035 230 S CA 1.627 59.844 58.200 0.030 0.000 1.018 230 S CB -0.547 62.654 63.200 0.002 0.000 0.876 230 S HN 0.313 nan 8.310 nan 0.000 0.448 231 V N 1.221 121.167 119.914 0.053 0.000 2.282 231 V HA -0.169 3.949 4.120 -0.004 0.000 0.249 231 V C 2.156 178.233 176.094 -0.028 0.000 1.057 231 V CA 2.087 64.399 62.300 0.019 0.000 1.032 231 V CB -0.880 30.998 31.823 0.091 0.000 0.645 231 V HN 0.488 nan 8.190 nan 0.000 0.447 232 F N -0.564 119.450 119.950 0.106 0.000 2.186 232 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 232 F C 2.094 177.896 175.800 0.003 0.000 1.090 232 F CA 1.130 59.157 58.000 0.045 0.000 1.307 232 F CB -0.673 38.370 39.000 0.072 0.000 1.019 232 F HN 0.084 nan 8.300 nan 0.000 0.489 233 I N -0.344 120.338 120.570 0.186 0.000 2.286 233 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 233 I C 2.111 178.219 176.117 -0.014 0.000 1.104 233 I CA 0.789 62.117 61.300 0.046 0.000 1.397 233 I CB -0.478 37.525 38.000 0.006 0.000 1.072 233 I HN 0.021 nan 8.210 nan 0.000 0.417 234 N N 1.050 119.748 118.700 -0.004 0.000 2.061 234 N HA -0.194 4.544 4.740 -0.004 0.000 0.193 234 N C 1.921 177.410 175.510 -0.035 0.000 1.030 234 N CA 1.420 54.454 53.050 -0.028 0.000 0.856 234 N CB -0.346 38.129 38.487 -0.019 0.000 1.023 234 N HN 0.302 nan 8.380 nan 0.000 0.424 235 R N 0.094 120.579 120.500 -0.025 0.000 2.073 235 R HA -0.078 4.260 4.340 -0.004 0.000 0.234 235 R C 2.110 178.394 176.300 -0.027 0.000 1.134 235 R CA 0.758 56.833 56.100 -0.042 0.000 0.952 235 R CB -0.591 29.687 30.300 -0.037 0.000 0.850 235 R HN 0.157 nan 8.270 nan 0.000 0.433 236 L N 1.353 122.574 121.223 -0.004 0.000 2.042 236 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 236 L C 2.423 179.266 176.870 -0.045 0.000 1.076 236 L CA 1.729 56.557 54.840 -0.020 0.000 0.749 236 L CB -0.441 41.609 42.059 -0.015 0.000 0.893 236 L HN 0.030 nan 8.230 nan 0.000 0.432 237 R N 0.020 120.484 120.500 -0.061 0.000 2.073 237 R HA -0.149 4.189 4.340 -0.004 0.000 0.234 237 R C 2.241 178.513 176.300 -0.047 0.000 1.134 237 R CA 2.180 58.240 56.100 -0.067 0.000 0.952 237 R CB -0.423 29.831 30.300 -0.077 0.000 0.850 237 R HN 0.687 nan 8.270 nan 0.000 0.433 238 I N -2.750 117.794 120.570 -0.043 0.000 3.728 238 I HA 0.323 4.491 4.170 -0.004 0.000 0.307 238 I C 0.633 176.732 176.117 -0.030 0.000 1.276 238 I CA 0.477 61.756 61.300 -0.035 0.000 1.285 238 I CB 0.352 38.331 38.000 -0.035 0.000 1.038 238 I HN 0.285 nan 8.210 nan 0.000 0.445 242 L N 1.377 122.533 121.223 -0.111 0.000 2.209 242 L HA 0.050 4.388 4.340 -0.004 0.000 0.207 242 L C 0.318 177.104 176.870 -0.141 0.000 1.094 242 L CA 0.683 55.491 54.840 -0.053 0.000 0.790 242 L CB -0.117 41.907 42.059 -0.059 0.000 0.932 242 L HN 0.702 nan 8.230 nan 0.000 0.447 243 Q N 0.489 120.049 119.800 -0.400 0.000 2.451 243 Q HA -0.215 4.122 4.340 -0.004 0.000 0.305 243 Q C 0.207 175.849 176.000 -0.597 0.000 1.345 243 Q CA 0.738 55.959 55.803 -0.970 0.000 0.854 243 Q CB -1.735 26.481 28.738 -0.871 0.000 1.162 243 Q HN 0.421 nan 8.270 nan 0.000 0.440 244 T N -1.850 112.553 114.554 -0.252 0.000 2.758 244 T HA 0.254 4.602 4.350 -0.004 0.000 0.285 244 T C 0.838 175.612 174.700 0.123 0.000 0.981 244 T CA -0.784 61.321 62.100 0.008 0.000 0.965 244 T CB 1.094 69.926 68.868 -0.060 0.000 0.927 244 T HN 0.106 nan 8.240 nan 0.000 0.448 245 D N 5.167 125.701 120.400 0.224 0.000 2.116 245 D HA -0.055 4.583 4.640 -0.004 0.000 0.193 245 D C -0.811 175.546 176.300 0.095 0.000 0.998 245 D CA 1.246 55.376 54.000 0.217 0.000 0.836 245 D CB -1.215 39.695 40.800 0.183 0.000 0.951 245 D HN 0.510 nan 8.370 nan 0.000 0.449 246 P HA -0.150 nan 4.420 nan 0.000 0.217 246 P C 1.530 178.830 177.300 -0.000 0.000 1.148 246 P CA 2.241 65.336 63.100 -0.009 0.000 0.828 246 P CB -0.258 31.434 31.700 -0.012 0.000 0.783 247 T N -3.607 110.963 114.554 0.026 0.000 2.821 247 T HA -0.097 4.251 4.350 -0.004 0.000 0.267 247 T C 1.787 176.568 174.700 0.134 0.000 1.046 247 T CA 1.242 63.390 62.100 0.079 0.000 1.139 247 T CB -1.503 67.405 68.868 0.066 0.000 0.871 247 T HN -0.103 nan 8.240 nan 0.000 0.454 248 V N 1.836 121.825 119.914 0.125 0.000 2.343 248 V HA -0.104 4.014 4.120 -0.004 0.000 0.247 248 V C 2.716 178.820 176.094 0.018 0.000 1.051 248 V CA 1.646 64.013 62.300 0.112 0.000 1.036 248 V CB -0.811 31.090 31.823 0.131 0.000 0.654 248 V HN 0.489 nan 8.190 nan 0.000 0.451 249 I N -1.147 119.376 120.570 -0.078 0.000 2.179 249 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 249 I C 2.463 178.444 176.117 -0.227 0.000 1.088 249 I CA 2.132 63.250 61.300 -0.304 0.000 1.357 249 I CB -0.469 37.187 38.000 -0.575 0.000 1.051 249 I HN 0.293 nan 8.210 nan 0.000 0.409 250 Y N 1.642 121.788 120.300 -0.257 0.000 2.181 250 Y HA -0.078 4.470 4.550 -0.004 0.000 0.288 250 Y C 1.923 177.613 175.900 -0.350 0.000 1.146 250 Y CA 1.004 58.911 58.100 -0.321 0.000 1.164 250 Y CB -0.741 37.490 38.460 -0.381 0.000 0.982 250 Y HN 0.074 nan 8.280 nan 0.000 0.515 254 E N 0.538 120.681 120.200 -0.095 0.000 2.494 254 E HA 0.170 4.518 4.350 -0.004 0.000 0.193 254 E C 1.652 178.244 176.600 -0.013 0.000 1.074 254 E CA -0.106 56.267 56.400 -0.045 0.000 0.867 254 E CB 0.139 29.804 29.700 -0.057 0.000 0.924 254 E HN 0.373 nan 8.360 nan 0.000 0.502 255 R N 0.064 120.563 120.500 -0.001 0.000 2.240 255 R HA -0.001 4.337 4.340 -0.004 0.000 0.203 255 R C 0.114 176.443 176.300 0.049 0.000 1.011 255 R CA 0.113 56.220 56.100 0.012 0.000 1.007 255 R CB -0.143 30.163 30.300 0.010 0.000 0.911 255 R HN 0.207 nan 8.270 nan 0.000 0.468 256 Y N 3.573 123.841 120.300 -0.054 0.000 2.496 256 Y HA -0.039 4.508 4.550 -0.004 0.000 0.334 256 Y C 0.679 176.559 175.900 -0.034 0.000 1.080 256 Y CA -0.680 57.396 58.100 -0.041 0.000 1.355 256 Y CB 0.315 38.748 38.460 -0.045 0.000 1.193 256 Y HN 0.060 nan 8.280 nan 0.000 0.523 257 N N 3.390 121.793 118.700 -0.494 0.000 2.204 257 N HA 0.216 4.954 4.740 -0.004 0.000 0.219 257 N C 0.997 176.173 175.510 -0.556 0.000 1.151 257 N CA 0.400 53.209 53.050 -0.400 0.000 0.867 257 N CB 0.654 39.016 38.487 -0.209 0.000 1.043 257 N HN 0.937 nan 8.380 nan 0.000 0.516 258 G N 0.044 108.134 108.800 -1.184 0.000 2.195 258 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.224 258 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.224 258 G C -0.337 174.303 174.900 -0.433 0.000 0.990 258 G CA -0.176 44.465 45.100 -0.765 0.000 0.639 258 G HN 0.329 nan 8.290 nan 0.000 0.514 259 K N -0.241 119.916 120.400 -0.405 0.000 2.156 259 K HA 0.774 5.092 4.320 -0.004 0.000 0.254 259 K C -1.088 175.540 176.600 0.046 0.000 0.950 259 K CA -0.926 55.297 56.287 -0.107 0.000 0.849 259 K CB 2.584 35.030 32.500 -0.089 0.000 1.100 259 K HN 0.347 nan 8.250 nan 0.000 0.434 260 L N 1.601 122.887 121.223 0.106 0.000 2.485 260 L HA 0.186 4.524 4.340 -0.004 0.000 0.260 260 L C -0.240 176.660 176.870 0.051 0.000 0.998 260 L CA -0.056 54.861 54.840 0.129 0.000 0.883 260 L CB 1.172 43.337 42.059 0.177 0.000 1.196 260 L HN 0.758 nan 8.230 nan 0.000 0.443 261 S N 3.067 118.782 115.700 0.025 0.000 2.686 261 S HA 0.440 4.908 4.470 -0.004 0.000 0.270 261 S C 1.134 175.716 174.600 -0.029 0.000 1.194 261 S CA -0.477 57.722 58.200 -0.001 0.000 0.990 261 S CB 1.130 64.328 63.200 -0.003 0.000 1.029 261 S HN 0.714 nan 8.310 nan 0.000 0.560 262 R N -0.199 120.281 120.500 -0.035 0.000 2.115 262 R HA -0.036 4.301 4.340 -0.004 0.000 0.230 262 R C 2.263 178.527 176.300 -0.061 0.000 1.111 262 R CA 1.209 57.273 56.100 -0.060 0.000 0.976 262 R CB -1.002 29.276 30.300 -0.037 0.000 0.870 262 R HN 0.822 nan 8.270 nan 0.000 0.445 263 A N 1.061 123.861 122.820 -0.034 0.000 1.969 263 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 263 A C 1.540 179.110 177.584 -0.023 0.000 1.169 263 A CA 1.610 53.633 52.037 -0.023 0.000 0.635 263 A CB -0.290 18.703 19.000 -0.011 0.000 0.810 263 A HN 0.324 nan 8.150 nan 0.000 0.445 264 D N 0.333 120.720 120.400 -0.022 0.000 2.117 264 D HA -0.103 4.535 4.640 -0.004 0.000 0.198 264 D C 1.895 178.171 176.300 -0.040 0.000 0.982 264 D CA 1.119 55.114 54.000 -0.008 0.000 0.828 264 D CB -0.319 40.494 40.800 0.021 0.000 0.967 264 D HN 0.484 nan 8.370 nan 0.000 0.464 265 L N 0.526 121.676 121.223 -0.121 0.000 2.275 265 L HA -0.080 4.258 4.340 -0.004 0.000 0.215 265 L C 1.951 178.735 176.870 -0.144 0.000 1.119 265 L CA 0.939 55.622 54.840 -0.261 0.000 0.790 265 L CB -0.275 41.436 42.059 -0.579 0.000 0.919 265 L HN -0.056 nan 8.230 nan 0.000 0.443 266 E N -0.851 119.304 120.200 -0.075 0.000 2.447 266 E HA 0.022 4.370 4.350 -0.004 0.000 0.195 266 E C 0.172 176.778 176.600 0.010 0.000 1.028 266 E CA 0.015 56.402 56.400 -0.020 0.000 0.876 266 E CB 0.453 30.141 29.700 -0.019 0.000 0.885 266 E HN 0.271 nan 8.360 nan 0.000 0.500 267 T N 3.587 118.147 114.554 0.011 0.000 2.749 267 T HA 0.199 4.546 4.350 -0.004 0.000 0.295 267 T C -2.495 172.230 174.700 0.042 0.000 0.936 267 T CA -1.511 60.604 62.100 0.024 0.000 1.060 267 T CB 1.059 69.939 68.868 0.021 0.000 0.904 267 T HN -0.097 nan 8.240 nan 0.000 0.500 268 P HA 0.255 nan 4.420 nan 0.000 0.271 268 P C -0.066 177.269 177.300 0.059 0.000 1.226 268 P CA -0.234 62.898 63.100 0.054 0.000 0.765 268 P CB 0.437 32.162 31.700 0.042 0.000 0.835 269 T N -1.047 113.555 114.554 0.080 0.000 2.864 269 T HA 0.628 4.976 4.350 -0.004 0.000 0.289 269 T C 0.996 175.758 174.700 0.103 0.000 1.082 269 T CA -0.490 61.670 62.100 0.099 0.000 1.009 269 T CB 1.396 70.342 68.868 0.131 0.000 1.234 269 T HN 0.093 nan 8.240 nan 0.000 0.526 270 A N -0.485 122.402 122.820 0.112 0.000 2.121 270 A HA 0.130 4.448 4.320 -0.004 0.000 0.218 270 A C 1.427 178.952 177.584 -0.098 0.000 1.154 270 A CA 0.872 52.911 52.037 0.004 0.000 0.679 270 A CB -1.077 17.904 19.000 -0.032 0.000 0.795 270 A HN 0.846 nan 8.150 nan 0.000 0.458 271 Y N -1.155 119.180 120.300 0.059 0.000 2.481 271 Y HA 0.166 4.714 4.550 -0.003 0.000 0.258 271 Y C 0.937 176.867 175.900 0.049 0.000 1.103 271 Y CA -0.308 57.827 58.100 0.059 0.000 1.287 271 Y CB 0.247 38.778 38.460 0.119 0.000 1.108 271 Y HN 0.220 nan 8.280 nan 0.000 0.529 272 N N 1.423 120.236 118.700 0.188 0.000 2.406 272 N HA -0.065 4.673 4.740 -0.004 0.000 0.274 272 N C 0.876 176.461 175.510 0.126 0.000 1.249 272 N CA 0.604 53.755 53.050 0.169 0.000 0.951 272 N CB 0.570 39.150 38.487 0.155 0.000 1.241 272 N HN 0.300 nan 8.380 nan 0.000 0.485 273 T N 0.624 115.235 114.554 0.095 0.000 3.215 273 T HA 0.001 4.349 4.350 -0.004 0.000 0.254 273 T C 1.215 175.870 174.700 -0.074 0.000 1.149 273 T CA 0.558 62.649 62.100 -0.014 0.000 1.042 273 T CB -0.430 68.384 68.868 -0.089 0.000 0.966 273 T HN 0.439 nan 8.240 nan 0.000 0.534 274 Y N 1.872 122.186 120.300 0.023 0.000 2.490 274 Y HA 0.094 4.642 4.550 -0.004 0.000 0.285 274 Y C 2.906 178.818 175.900 0.019 0.000 1.117 274 Y CA 1.029 59.142 58.100 0.022 0.000 1.262 274 Y CB 0.263 38.740 38.460 0.028 0.000 1.043 274 Y HN 0.506 nan 8.280 nan 0.000 0.553 275 T N -2.178 112.470 114.554 0.157 0.000 3.056 275 T HA 0.165 4.513 4.350 -0.004 0.000 0.243 275 T C 0.690 175.421 174.700 0.052 0.000 0.995 275 T CA -0.036 62.121 62.100 0.096 0.000 1.091 275 T CB -0.773 68.148 68.868 0.088 0.000 0.990 275 T HN 0.166 nan 8.240 nan 0.000 0.464 276 I N 1.627 122.220 120.570 0.039 0.000 2.612 276 I HA 0.605 4.773 4.170 -0.004 0.000 0.295 276 I C -0.886 175.227 176.117 -0.007 0.000 1.011 276 I CA -0.694 60.612 61.300 0.009 0.000 1.326 276 I CB 1.397 39.393 38.000 -0.007 0.000 1.427 276 I HN -0.140 nan 8.210 nan 0.000 0.537 277 T N 4.402 118.949 114.554 -0.012 0.000 2.795 277 T HA 0.672 5.019 4.350 -0.004 0.000 0.282 277 T C 0.235 174.920 174.700 -0.025 0.000 0.980 277 T CA 0.475 62.563 62.100 -0.019 0.000 1.012 277 T CB 1.045 69.905 68.868 -0.013 0.000 0.936 277 T HN 1.329 nan 8.240 nan 0.000 0.457 278 G N 2.117 110.899 108.800 -0.029 0.000 2.548 278 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.208 278 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.208 278 G C -0.952 173.925 174.900 -0.039 0.000 1.308 278 G CA -1.028 44.056 45.100 -0.026 0.000 0.924 278 G HN 0.778 nan 8.290 nan 0.000 0.540 279 L N 2.652 123.855 121.223 -0.034 0.000 2.395 279 L HA 0.432 4.770 4.340 -0.004 0.000 0.269 279 L C -1.021 175.793 176.870 -0.094 0.000 1.133 279 L CA -1.585 53.222 54.840 -0.056 0.000 0.812 279 L CB 0.982 43.024 42.059 -0.029 0.000 1.125 279 L HN 0.562 nan 8.230 nan 0.000 0.452 280 P HA 0.147 nan 4.420 nan 0.000 0.273 280 P C -2.324 174.801 177.300 -0.292 0.000 1.250 280 P CA -1.304 61.641 63.100 -0.258 0.000 0.793 280 P CB -0.112 31.463 31.700 -0.209 0.000 1.011 281 P HA 0.015 nan 4.420 nan 0.000 0.222 281 P C 0.688 177.927 177.300 -0.102 0.000 1.147 281 P CA 1.363 64.317 63.100 -0.243 0.000 0.790 281 P CB -0.102 31.436 31.700 -0.270 0.000 0.780 282 G N -2.277 106.486 108.800 -0.062 0.000 2.663 282 G HA2 0.601 4.559 3.960 -0.004 0.000 0.299 282 G HA3 0.601 4.559 3.960 -0.004 0.000 0.299 282 G C -1.426 173.498 174.900 0.039 0.000 1.372 282 G CA -0.187 44.942 45.100 0.048 0.000 0.781 282 G HN 0.109 nan 8.290 nan 0.000 0.491 283 A N -0.736 122.069 122.820 -0.024 0.000 2.386 283 A HA 0.554 4.872 4.320 -0.004 0.000 0.246 283 A C 1.248 178.627 177.584 -0.342 0.000 1.089 283 A CA 0.317 52.269 52.037 -0.143 0.000 0.790 283 A CB -0.002 18.914 19.000 -0.140 0.000 1.042 283 A HN 1.413 nan 8.150 nan 0.000 0.497 284 I N -3.231 117.081 120.570 -0.431 0.000 4.139 284 I HA 0.617 4.785 4.170 -0.004 0.000 0.335 284 I C 0.485 176.375 176.117 -0.377 0.000 1.327 284 I CA 0.525 61.339 61.300 -0.809 0.000 1.112 284 I CB 0.060 37.753 38.000 -0.511 0.000 1.058 284 I HN 0.676 nan 8.210 nan 0.000 0.396 285 A N 0.464 123.168 122.820 -0.193 0.000 2.511 285 A HA 0.618 4.936 4.320 -0.004 0.000 0.293 285 A C -0.672 176.873 177.584 -0.065 0.000 1.098 285 A CA -0.461 51.525 52.037 -0.085 0.000 0.643 285 A CB 0.514 19.474 19.000 -0.068 0.000 1.302 285 A HN 0.041 nan 8.150 nan 0.000 0.446 286 T N 3.615 118.146 114.554 -0.039 0.000 2.729 286 T HA 0.546 4.894 4.350 -0.004 0.000 0.296 286 T C -2.506 172.180 174.700 -0.023 0.000 0.928 286 T CA -0.587 61.523 62.100 0.017 0.000 1.045 286 T CB 0.587 69.542 68.868 0.146 0.000 0.902 286 T HN 0.461 nan 8.240 nan 0.000 0.500 287 P HA 0.284 nan 4.420 nan 0.000 0.279 287 P C 0.353 177.588 177.300 -0.110 0.000 1.239 287 P CA -0.323 62.726 63.100 -0.086 0.000 0.789 287 P CB 0.795 32.426 31.700 -0.115 0.000 0.933 288 G N 1.151 109.885 108.800 -0.110 0.000 2.580 288 G HA2 0.346 4.304 3.960 -0.004 0.000 0.278 288 G HA3 0.346 4.304 3.960 -0.004 0.000 0.278 288 G C 1.169 175.993 174.900 -0.126 0.000 1.212 288 G CA -0.101 44.897 45.100 -0.170 0.000 0.939 288 G HN 0.466 nan 8.290 nan 0.000 0.513 289 A N -0.116 122.622 122.820 -0.136 0.000 2.070 289 A HA -0.056 4.262 4.320 -0.004 0.000 0.220 289 A C 1.990 179.595 177.584 0.035 0.000 1.159 289 A CA 2.177 54.234 52.037 0.033 0.000 0.656 289 A CB -0.452 18.638 19.000 0.150 0.000 0.800 289 A HN 0.691 nan 8.150 nan 0.000 0.453 290 D N -0.107 120.292 120.400 -0.001 0.000 2.097 290 D HA -0.104 4.534 4.640 -0.004 0.000 0.197 290 D C 1.819 178.127 176.300 0.013 0.000 0.984 290 D CA 1.805 55.810 54.000 0.008 0.000 0.826 290 D CB -0.892 39.906 40.800 -0.003 0.000 0.973 290 D HN 0.300 nan 8.370 nan 0.000 0.460 291 S N -0.118 115.580 115.700 -0.002 0.000 2.371 291 S HA -0.005 4.463 4.470 -0.004 0.000 0.224 291 S C 1.799 176.402 174.600 0.005 0.000 1.029 291 S CA 0.282 58.483 58.200 0.000 0.000 0.978 291 S CB -0.414 62.773 63.200 -0.022 0.000 0.833 291 S HN 0.158 nan 8.310 nan 0.000 0.466 292 L N 2.259 123.480 121.223 -0.003 0.000 2.042 292 L HA -0.078 4.259 4.340 -0.004 0.000 0.210 292 L C 2.225 179.124 176.870 0.049 0.000 1.076 292 L CA 1.787 56.628 54.840 0.002 0.000 0.749 292 L CB -0.397 41.675 42.059 0.022 0.000 0.893 292 L HN 0.164 nan 8.230 nan 0.000 0.432 293 K N -1.160 119.284 120.400 0.074 0.000 2.148 293 K HA -0.113 4.205 4.320 -0.004 0.000 0.204 293 K C 1.911 178.584 176.600 0.123 0.000 1.050 293 K CA 1.095 57.450 56.287 0.113 0.000 0.942 293 K CB -0.085 32.465 32.500 0.083 0.000 0.724 293 K HN 0.429 nan 8.250 nan 0.000 0.446 294 A N 0.775 123.644 122.820 0.081 0.000 1.968 294 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 294 A C 2.207 179.849 177.584 0.096 0.000 1.169 294 A CA 1.403 53.487 52.037 0.080 0.000 0.638 294 A CB -0.426 18.607 19.000 0.055 0.000 0.812 294 A HN 0.411 nan 8.150 nan 0.000 0.446 295 A N -0.267 122.606 122.820 0.087 0.000 1.930 295 A HA 0.258 4.576 4.320 -0.004 0.000 0.217 295 A C 2.363 180.041 177.584 0.156 0.000 1.175 295 A CA 1.809 53.919 52.037 0.122 0.000 0.627 295 A CB -0.653 18.356 19.000 0.015 0.000 0.815 295 A HN 0.916 nan 8.150 nan 0.000 0.443 296 A N -1.962 120.906 122.820 0.080 0.000 1.984 296 A HA 0.104 4.422 4.320 -0.004 0.000 0.214 296 A C 1.030 178.458 177.584 -0.259 0.000 1.173 296 A CA 0.529 52.552 52.037 -0.023 0.000 0.673 296 A CB -0.157 18.858 19.000 0.026 0.000 0.830 296 A HN 0.564 nan 8.150 nan 0.000 0.453 297 H N 0.075 119.169 119.070 0.039 0.000 2.448 297 H HA 0.253 4.807 4.556 -0.003 0.000 0.237 297 H C -2.789 172.547 175.328 0.013 0.000 1.391 297 H CA -1.613 54.444 56.048 0.015 0.000 1.477 297 H CB 0.638 30.402 29.762 0.003 0.000 1.520 297 H HN 0.375 nan 8.280 nan 0.000 0.502 298 P HA 0.149 nan 4.420 nan 0.000 0.274 298 P C 0.183 177.497 177.300 0.023 0.000 1.256 298 P CA -0.463 62.665 63.100 0.045 0.000 0.795 298 P CB 1.187 32.906 31.700 0.032 0.000 1.038 299 A N 1.837 124.654 122.820 -0.006 0.000 2.445 299 A HA 0.162 4.480 4.320 -0.004 0.000 0.242 299 A C 0.531 178.095 177.584 -0.034 0.000 1.075 299 A CA -0.207 51.815 52.037 -0.026 0.000 0.777 299 A CB -0.229 18.737 19.000 -0.057 0.000 1.013 299 A HN 0.356 nan 8.150 nan 0.000 0.493 300 K N 2.788 123.163 120.400 -0.041 0.000 2.180 300 K HA 0.211 4.529 4.320 -0.004 0.000 0.250 300 K C 0.038 176.584 176.600 -0.090 0.000 1.135 300 K CA 0.102 56.355 56.287 -0.056 0.000 1.037 300 K CB -0.304 32.167 32.500 -0.047 0.000 1.624 300 K HN 0.833 nan 8.250 nan 0.000 0.382 301 T N -1.822 112.668 114.554 -0.108 0.000 2.924 301 T HA 0.509 4.857 4.350 -0.004 0.000 0.291 301 T C -2.248 172.326 174.700 -0.210 0.000 1.045 301 T CA -1.722 60.251 62.100 -0.213 0.000 1.015 301 T CB 2.217 70.963 68.868 -0.203 0.000 1.103 301 T HN 0.092 nan 8.240 nan 0.000 0.496 302 P HA 0.246 nan 4.420 nan 0.000 0.263 302 P C -0.780 176.454 177.300 -0.110 0.000 1.448 302 P CA -0.420 62.564 63.100 -0.193 0.000 0.983 302 P CB -0.425 31.168 31.700 -0.179 0.000 1.481 303 Y N 0.473 120.793 120.300 0.035 0.000 2.411 303 Y HA 0.149 4.697 4.550 -0.004 0.000 0.333 303 Y C 1.828 177.754 175.900 0.043 0.000 1.186 303 Y CA 0.125 58.282 58.100 0.094 0.000 1.381 303 Y CB 0.662 39.226 38.460 0.172 0.000 1.273 303 Y HN -0.168 nan 8.280 nan 0.000 0.546 304 L N 2.202 123.549 121.223 0.206 0.000 3.217 304 L HA 0.282 4.620 4.340 -0.004 0.000 0.288 304 L C -1.185 175.393 176.870 -0.487 0.000 1.202 304 L CA -0.055 54.701 54.840 -0.140 0.000 1.027 304 L CB 0.406 42.333 42.059 -0.221 0.000 1.427 304 L HN 0.526 nan 8.230 nan 0.000 0.600 305 Y N 0.206 120.492 120.300 -0.023 0.000 2.504 305 Y HA 0.542 5.090 4.550 -0.004 0.000 0.344 305 Y C -0.541 175.286 175.900 -0.122 0.000 1.023 305 Y CA -1.341 56.617 58.100 -0.236 0.000 1.020 305 Y CB 2.051 40.325 38.460 -0.311 0.000 1.282 305 Y HN -0.027 nan 8.280 nan 0.000 0.454 306 F N 0.775 120.635 119.950 -0.149 0.000 2.588 306 F HA 0.912 5.437 4.527 -0.003 0.000 0.310 306 F C -1.877 173.840 175.800 -0.139 0.000 1.082 306 F CA -1.452 56.310 58.000 -0.396 0.000 0.929 306 F CB 1.210 39.578 39.000 -1.053 0.000 1.254 306 F HN 0.346 nan 8.300 nan 0.000 0.455 307 V N 1.823 121.774 119.914 0.062 0.000 3.049 307 V HA 0.852 4.970 4.120 -0.004 0.000 0.309 307 V C -0.411 175.640 176.094 -0.071 0.000 1.148 307 V CA -0.730 61.574 62.300 0.007 0.000 0.990 307 V CB 1.894 33.652 31.823 -0.108 0.000 1.039 307 V HN 1.437 nan 8.190 nan 0.000 0.430 308 A N 2.954 125.577 122.820 -0.330 0.000 2.531 308 A HA 0.293 4.611 4.320 -0.004 0.000 0.236 308 A C 0.770 178.078 177.584 -0.460 0.000 1.062 308 A CA 0.656 52.337 52.037 -0.594 0.000 0.760 308 A CB 0.023 18.574 19.000 -0.749 0.000 0.995 308 A HN 1.108 nan 8.150 nan 0.000 0.501 309 D N 0.559 120.817 120.400 -0.237 0.000 2.348 309 D HA 0.249 4.887 4.640 -0.004 0.000 0.211 309 D C 1.137 177.504 176.300 0.111 0.000 0.998 309 D CA 1.010 54.986 54.000 -0.040 0.000 0.873 309 D CB -0.117 40.659 40.800 -0.041 0.000 0.925 309 D HN 1.394 nan 8.370 nan 0.000 0.524 310 G N 0.060 108.951 108.800 0.152 0.000 2.195 310 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.246 310 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.246 310 G C 1.128 176.072 174.900 0.073 0.000 0.984 310 G CA 0.566 45.791 45.100 0.208 0.000 0.633 310 G HN 0.293 nan 8.290 nan 0.000 0.525 311 K N 0.138 120.551 120.400 0.022 0.000 2.065 311 K HA 0.516 4.834 4.320 -0.004 0.000 0.211 311 K C 1.850 178.443 176.600 -0.011 0.000 1.025 311 K CA 1.538 57.828 56.287 0.004 0.000 0.948 311 K CB -0.592 31.907 32.500 -0.003 0.000 0.798 311 K HN 0.994 nan 8.250 nan 0.000 0.450 312 G N -0.124 108.651 108.800 -0.042 0.000 5.580 312 G HA2 0.346 4.304 3.960 -0.004 0.000 0.197 312 G HA3 0.346 4.304 3.960 -0.004 0.000 0.197 312 G C 0.124 174.945 174.900 -0.132 0.000 0.741 312 G CA 0.049 45.103 45.100 -0.076 0.000 0.692 312 G HN 0.447 nan 8.290 nan 0.000 0.300 313 G N -0.439 108.266 108.800 -0.159 0.000 2.702 313 G HA2 0.660 4.618 3.960 -0.004 0.000 0.254 313 G HA3 0.660 4.618 3.960 -0.004 0.000 0.254 313 G C -1.144 173.505 174.900 -0.418 0.000 1.380 313 G CA -0.758 44.243 45.100 -0.165 0.000 1.042 313 G HN 0.302 nan 8.290 nan 0.000 0.557 314 H N -1.894 117.125 119.070 -0.085 0.000 2.806 314 H HA 0.504 5.058 4.556 -0.004 0.000 0.367 314 H C -0.654 174.542 175.328 -0.220 0.000 1.136 314 H CA -0.460 55.452 56.048 -0.226 0.000 1.178 314 H CB 2.162 31.651 29.762 -0.454 0.000 1.718 314 H HN 0.442 nan 8.280 nan 0.000 0.540 315 T N 2.973 117.450 114.554 -0.130 0.000 2.795 315 T HA 0.362 4.710 4.350 -0.004 0.000 0.282 315 T C -0.538 174.015 174.700 -0.245 0.000 0.980 315 T CA -0.518 61.526 62.100 -0.092 0.000 1.012 315 T CB 0.201 69.046 68.868 -0.038 0.000 0.936 315 T HN 0.207 nan 8.240 nan 0.000 0.457 316 F N 2.468 122.298 119.950 -0.200 0.000 2.421 316 F HA 0.514 5.039 4.527 -0.004 0.000 0.337 316 F C 0.830 176.412 175.800 -0.364 0.000 1.105 316 F CA -0.722 57.009 58.000 -0.450 0.000 1.049 316 F CB 1.430 39.747 39.000 -1.139 0.000 1.139 316 F HN 0.522 nan 8.300 nan 0.000 0.479 317 N N -1.059 117.731 118.700 0.150 0.000 2.357 317 N HA 0.327 5.065 4.740 -0.004 0.000 0.284 317 N C 0.097 175.932 175.510 0.542 0.000 1.236 317 N CA -0.543 52.727 53.050 0.366 0.000 0.774 317 N CB 2.012 40.645 38.487 0.243 0.000 1.534 317 N HN 0.599 nan 8.380 nan 0.000 0.478 318 T N -2.979 111.835 114.554 0.434 0.000 3.037 318 T HA 0.146 4.494 4.350 -0.004 0.000 0.252 318 T C 0.208 175.079 174.700 0.286 0.000 1.073 318 T CA 0.360 62.652 62.100 0.320 0.000 1.091 318 T CB -0.538 68.431 68.868 0.169 0.000 0.935 318 T HN 0.699 nan 8.240 nan 0.000 0.488 319 N N -0.589 118.256 118.700 0.241 0.000 2.571 319 N HA 0.488 5.226 4.740 -0.004 0.000 0.273 319 N C 0.276 175.740 175.510 -0.076 0.000 1.340 319 N CA -1.037 52.103 53.050 0.150 0.000 0.789 319 N CB 1.086 39.624 38.487 0.086 0.000 1.514 319 N HN -0.098 nan 8.380 nan 0.000 0.499 320 L N 0.227 121.371 121.223 -0.132 0.000 2.093 320 L HA 0.212 4.550 4.340 -0.004 0.000 0.208 320 L C 2.061 178.827 176.870 -0.173 0.000 1.085 320 L CA 2.149 56.792 54.840 -0.328 0.000 0.755 320 L CB -1.107 40.880 42.059 -0.120 0.000 0.904 320 L HN 0.881 nan 8.230 nan 0.000 0.435 321 A N -1.856 120.919 122.820 -0.075 0.000 1.897 321 A HA -0.119 4.198 4.320 -0.004 0.000 0.215 321 A C 2.380 179.938 177.584 -0.043 0.000 1.181 321 A CA 1.653 53.663 52.037 -0.044 0.000 0.620 321 A CB -0.771 18.219 19.000 -0.016 0.000 0.821 321 A HN 0.467 nan 8.150 nan 0.000 0.443 322 S N -1.114 114.572 115.700 -0.024 0.000 2.368 322 S HA -0.174 4.293 4.470 -0.004 0.000 0.225 322 S C 1.918 176.502 174.600 -0.027 0.000 1.030 322 S CA 1.623 59.823 58.200 -0.001 0.000 0.999 322 S CB -0.517 62.714 63.200 0.050 0.000 0.844 322 S HN 0.857 nan 8.310 nan 0.000 0.459 323 H N 2.446 121.404 119.070 -0.187 0.000 2.290 323 H HA -0.030 4.524 4.556 -0.004 0.000 0.298 323 H C 1.948 177.175 175.328 -0.168 0.000 1.087 323 H CA 2.030 57.931 56.048 -0.246 0.000 1.291 323 H CB -0.374 29.006 29.762 -0.637 0.000 1.369 323 H HN 0.186 nan 8.280 nan 0.000 0.492 324 N N 0.532 119.095 118.700 -0.229 0.000 2.205 324 N HA -0.131 4.607 4.740 -0.004 0.000 0.186 324 N C 1.767 177.185 175.510 -0.154 0.000 1.015 324 N CA 0.864 53.795 53.050 -0.198 0.000 0.862 324 N CB -0.153 38.283 38.487 -0.085 0.000 0.986 324 N HN 0.414 nan 8.380 nan 0.000 0.429 325 K N 0.535 120.867 120.400 -0.113 0.000 2.025 325 K HA 0.059 4.377 4.320 -0.004 0.000 0.207 325 K C 1.926 178.478 176.600 -0.079 0.000 1.049 325 K CA 0.883 57.126 56.287 -0.072 0.000 0.933 325 K CB -0.071 32.405 32.500 -0.041 0.000 0.714 325 K HN 0.076 nan 8.250 nan 0.000 0.438 326 S N 0.870 116.505 115.700 -0.109 0.000 2.419 326 S HA -0.095 4.373 4.470 -0.004 0.000 0.233 326 S C 2.017 176.557 174.600 -0.100 0.000 1.016 326 S CA 0.914 59.058 58.200 -0.093 0.000 0.974 326 S CB -0.120 63.023 63.200 -0.095 0.000 0.786 326 S HN 0.051 nan 8.310 nan 0.000 0.492 327 V N 1.713 121.507 119.914 -0.201 0.000 2.358 327 V HA -0.141 3.976 4.120 -0.004 0.000 0.246 327 V C 2.625 178.726 176.094 0.011 0.000 1.047 327 V CA 1.413 63.648 62.300 -0.109 0.000 1.035 327 V CB -0.528 31.162 31.823 -0.222 0.000 0.658 327 V HN 0.401 nan 8.190 nan 0.000 0.452 328 Q N -0.323 119.455 119.800 -0.037 0.000 2.119 328 Q HA -0.183 4.155 4.340 -0.004 0.000 0.201 328 Q C 2.046 178.039 176.000 -0.011 0.000 0.972 328 Q CA 1.440 57.229 55.803 -0.024 0.000 0.847 328 Q CB -0.474 28.244 28.738 -0.033 0.000 0.903 328 Q HN 0.643 nan 8.270 nan 0.000 0.433 329 D N -0.289 120.113 120.400 0.003 0.000 2.097 329 D HA -0.177 4.461 4.640 -0.004 0.000 0.195 329 D C 1.759 178.090 176.300 0.050 0.000 0.989 329 D CA 0.976 54.987 54.000 0.018 0.000 0.827 329 D CB -0.466 40.346 40.800 0.019 0.000 0.966 329 D HN 0.282 nan 8.370 nan 0.000 0.456 330 Y N 1.465 121.732 120.300 -0.056 0.000 2.165 330 Y HA -0.137 4.410 4.550 -0.004 0.000 0.286 330 Y C 2.067 177.944 175.900 -0.039 0.000 1.155 330 Y CA 1.246 59.316 58.100 -0.049 0.000 1.164 330 Y CB -0.491 37.935 38.460 -0.056 0.000 0.978 330 Y HN -0.069 nan 8.280 nan 0.000 0.513 331 L N -0.217 120.871 121.223 -0.224 0.000 2.156 331 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 331 L C 2.433 179.189 176.870 -0.191 0.000 1.095 331 L CA 1.199 55.858 54.840 -0.303 0.000 0.770 331 L CB -0.460 41.502 42.059 -0.163 0.000 0.914 331 L HN 0.109 nan 8.230 nan 0.000 0.439 332 K N -0.107 120.227 120.400 -0.111 0.000 2.002 332 K HA -0.135 4.183 4.320 -0.004 0.000 0.209 332 K C 2.080 178.633 176.600 -0.078 0.000 1.048 332 K CA 1.234 57.476 56.287 -0.075 0.000 0.930 332 K CB -0.253 32.222 32.500 -0.042 0.000 0.714 332 K HN 0.038 nan 8.250 nan 0.000 0.438 333 V N 2.030 121.899 119.914 -0.074 0.000 2.332 333 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 333 V C 2.205 178.243 176.094 -0.094 0.000 1.055 333 V CA 1.645 63.910 62.300 -0.058 0.000 1.038 333 V CB -0.403 31.413 31.823 -0.012 0.000 0.651 333 V HN 0.324 nan 8.190 nan 0.000 0.450 334 L N -0.565 120.549 121.223 -0.182 0.000 2.156 334 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 334 L C 2.575 179.368 176.870 -0.128 0.000 1.095 334 L CA 1.550 56.275 54.840 -0.192 0.000 0.770 334 L CB -0.567 41.282 42.059 -0.350 0.000 0.914 334 L HN 0.341 nan 8.230 nan 0.000 0.439 335 K N 0.312 120.642 120.400 -0.117 0.000 2.062 335 K HA -0.214 4.104 4.320 -0.004 0.000 0.205 335 K C 2.048 178.614 176.600 -0.056 0.000 1.051 335 K CA 1.133 57.373 56.287 -0.079 0.000 0.941 335 K CB 0.031 32.488 32.500 -0.071 0.000 0.719 335 K HN 0.181 nan 8.250 nan 0.000 0.440 336 E N 1.164 121.332 120.200 -0.052 0.000 2.204 336 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 336 E C 1.640 178.220 176.600 -0.032 0.000 0.990 336 E CA 1.286 57.664 56.400 -0.037 0.000 0.821 336 E CB 0.188 29.869 29.700 -0.032 0.000 0.750 336 E HN 0.232 nan 8.360 nan 0.000 0.477 337 K N -0.220 120.156 120.400 -0.039 0.000 2.108 337 K HA 0.044 4.362 4.320 -0.004 0.000 0.204 337 K C 1.978 178.560 176.600 -0.029 0.000 1.036 337 K CA 0.505 56.774 56.287 -0.031 0.000 0.965 337 K CB 0.095 32.576 32.500 -0.032 0.000 0.804 337 K HN -0.005 nan 8.250 nan 0.000 0.454 338 N N 0.561 119.238 118.700 -0.038 0.000 2.459 338 N HA -0.018 4.720 4.740 -0.004 0.000 0.181 338 N C -0.109 175.384 175.510 -0.028 0.000 1.046 338 N CA 0.461 53.492 53.050 -0.032 0.000 0.904 338 N CB 0.377 38.840 38.487 -0.039 0.000 0.964 338 N HN 0.163 nan 8.380 nan 0.000 0.444 339 A N 0.519 123.321 122.820 -0.030 0.000 2.306 339 A HA 0.464 4.782 4.320 -0.004 0.000 0.330 339 A C 0.246 177.818 177.584 -0.020 0.000 1.146 339 A CA -0.499 51.523 52.037 -0.025 0.000 0.827 339 A CB 1.521 20.504 19.000 -0.027 0.000 1.178 339 A HN -0.018 nan 8.150 nan 0.000 0.490 340 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 340 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 340 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 340 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 340 Q HN 0.000 nan 8.270 nan 0.000 0.481