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 2ozb_1_E DATA FIRST_RESID 85 DATA SEQUENCE EAAPEYRVIV DANNLTVEIE NELNIIHKFI RDKYSKRFPE LESLVPNALD DATA SEQUENCE YIRTVKELGN SLDKCKNNEN LQQILTNATI MVVSVTASTT QGQQLSEEEL DATA SEQUENCE ERLEEACDMA LELNASKHRI YEYVESRMSF IAPNLSIIIG ASTAAKIMGV DATA SEQUENCE AGGLTNLSKM PACNIMLLGA QRXXXXXXXX XSVLPHTGYI YHSDIVQSLP DATA SEQUENCE PDLRRKAARL VAAKCTLAAR VDSFHESTEG KVGYELKDEI ERKFDKWQE 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.623 176.600 0.039 0.000 1.382 85 E CA 0.000 56.425 56.400 0.042 0.000 0.976 85 E CB 0.000 29.733 29.700 0.055 0.000 0.812 86 A N 2.625 125.460 122.820 0.026 0.000 2.407 86 A HA 0.617 4.937 4.320 0.000 0.000 0.248 86 A C 0.729 178.320 177.584 0.012 0.000 1.082 86 A CA 0.612 52.660 52.037 0.017 0.000 0.785 86 A CB 0.302 19.309 19.000 0.012 0.000 1.020 86 A HN 1.611 nan 8.150 nan 0.000 0.489 87 A N 1.605 124.423 122.820 -0.004 0.000 2.203 87 A HA -0.040 4.280 4.320 0.000 0.000 0.279 87 A C -1.497 176.078 177.584 -0.015 0.000 1.396 87 A CA 0.505 52.531 52.037 -0.019 0.000 0.747 87 A CB -1.958 17.035 19.000 -0.012 0.000 1.151 87 A HN 0.786 nan 8.150 nan 0.000 0.345 88 P HA 0.237 nan 4.420 nan 0.000 0.277 88 P C 0.792 178.075 177.300 -0.028 0.000 1.240 88 P CA -0.279 62.833 63.100 0.020 0.000 0.798 88 P CB 0.851 32.617 31.700 0.110 0.000 0.979 89 E N 1.424 121.659 120.200 0.057 0.000 2.077 89 E HA -0.235 4.115 4.350 0.000 0.000 0.193 89 E C 1.772 178.388 176.600 0.027 0.000 0.989 89 E CA 1.006 57.436 56.400 0.050 0.000 0.800 89 E CB -0.501 29.257 29.700 0.097 0.000 0.746 89 E HN 0.577 nan 8.360 nan 0.000 0.452 90 Y N 0.375 120.692 120.300 0.029 0.000 2.193 90 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 90 Y C 2.144 178.052 175.900 0.013 0.000 1.166 90 Y CA 1.235 59.342 58.100 0.012 0.000 1.181 90 Y CB -0.484 37.980 38.460 0.007 0.000 0.976 90 Y HN -0.112 nan 8.280 nan 0.000 0.520 91 R N 1.192 121.202 120.500 -0.817 0.000 2.097 91 R HA -0.157 4.183 4.340 0.000 0.000 0.236 91 R C 2.382 178.565 176.300 -0.196 0.000 1.135 91 R CA 1.772 57.533 56.100 -0.564 0.000 0.934 91 R CB -1.178 28.822 30.300 -0.499 0.000 0.846 91 R HN 0.472 nan 8.270 nan 0.000 0.431 92 V N 1.786 121.631 119.914 -0.116 0.000 2.317 92 V HA -0.281 3.839 4.120 0.000 0.000 0.251 92 V C 2.376 178.496 176.094 0.043 0.000 1.065 92 V CA 1.684 63.983 62.300 -0.002 0.000 1.049 92 V CB -0.478 31.377 31.823 0.053 0.000 0.651 92 V HN 0.190 nan 8.190 nan 0.000 0.450 93 I N -0.554 120.021 120.570 0.008 0.000 2.406 93 I HA -0.095 4.076 4.170 0.000 0.000 0.249 93 I C 2.470 178.604 176.117 0.027 0.000 1.122 93 I CA 1.040 62.337 61.300 -0.004 0.000 1.431 93 I CB -1.265 36.701 38.000 -0.057 0.000 1.087 93 I HN 0.166 nan 8.210 nan 0.000 0.424 94 V N 1.511 121.444 119.914 0.032 0.000 2.287 94 V HA -0.292 3.828 4.120 0.000 0.000 0.248 94 V C 2.190 178.300 176.094 0.026 0.000 1.053 94 V CA 2.138 64.462 62.300 0.040 0.000 1.027 94 V CB -0.691 31.167 31.823 0.059 0.000 0.646 94 V HN 0.298 nan 8.190 nan 0.000 0.447 95 D N 0.037 120.447 120.400 0.017 0.000 2.178 95 D HA -0.053 4.587 4.640 0.000 0.000 0.202 95 D C 2.157 178.483 176.300 0.044 0.000 0.974 95 D CA 1.428 55.440 54.000 0.021 0.000 0.841 95 D CB -0.315 40.489 40.800 0.006 0.000 0.953 95 D HN 0.440 nan 8.370 nan 0.000 0.478 96 A N 0.671 123.537 122.820 0.078 0.000 1.930 96 A HA -0.183 4.137 4.320 0.000 0.000 0.217 96 A C 1.995 179.643 177.584 0.106 0.000 1.175 96 A CA 1.303 53.411 52.037 0.119 0.000 0.627 96 A CB -0.600 18.537 19.000 0.229 0.000 0.815 96 A HN 0.244 nan 8.150 nan 0.000 0.443 97 N N -0.188 118.566 118.700 0.090 0.000 2.216 97 N HA -0.168 4.572 4.740 0.000 0.000 0.183 97 N C 1.658 177.186 175.510 0.030 0.000 1.017 97 N CA 1.009 54.113 53.050 0.090 0.000 0.861 97 N CB -0.279 38.260 38.487 0.087 0.000 0.986 97 N HN 0.455 nan 8.380 nan 0.000 0.428 98 N N 1.639 120.349 118.700 0.016 0.000 2.061 98 N HA -0.165 4.575 4.740 0.000 0.000 0.193 98 N C 2.018 177.529 175.510 0.002 0.000 1.030 98 N CA 0.710 53.760 53.050 0.000 0.000 0.856 98 N CB -0.353 38.139 38.487 0.008 0.000 1.023 98 N HN 0.323 nan 8.380 nan 0.000 0.424 99 L N 0.807 122.039 121.223 0.016 0.000 2.021 99 L HA -0.252 4.088 4.340 0.000 0.000 0.215 99 L C 2.603 179.473 176.870 -0.000 0.000 1.074 99 L CA 2.077 56.925 54.840 0.013 0.000 0.760 99 L CB -0.860 41.216 42.059 0.027 0.000 0.889 99 L HN 0.419 nan 8.230 nan 0.000 0.433 100 T N -3.795 110.760 114.554 0.001 0.000 2.867 100 T HA -0.131 4.219 4.350 0.000 0.000 0.268 100 T C 1.752 176.412 174.700 -0.066 0.000 1.057 100 T CA 1.276 63.355 62.100 -0.036 0.000 1.136 100 T CB -0.668 68.171 68.868 -0.050 0.000 0.874 100 T HN 0.129 nan 8.240 nan 0.000 0.466 101 V N 1.987 121.867 119.914 -0.057 0.000 2.295 101 V HA -0.130 3.990 4.120 0.000 0.000 0.246 101 V C 3.038 179.108 176.094 -0.039 0.000 1.049 101 V CA 2.000 64.265 62.300 -0.057 0.000 1.024 101 V CB -0.611 31.183 31.823 -0.048 0.000 0.648 101 V HN 0.487 nan 8.190 nan 0.000 0.447 102 E N -0.056 120.129 120.200 -0.025 0.000 2.110 102 E HA -0.183 4.167 4.350 0.000 0.000 0.193 102 E C 2.147 178.735 176.600 -0.020 0.000 0.988 102 E CA 1.418 57.807 56.400 -0.018 0.000 0.804 102 E CB -0.312 29.382 29.700 -0.011 0.000 0.745 102 E HN 0.594 nan 8.360 nan 0.000 0.458 103 I N 0.967 121.522 120.570 -0.025 0.000 2.226 103 I HA -0.247 3.923 4.170 0.000 0.000 0.245 103 I C 2.378 178.475 176.117 -0.032 0.000 1.100 103 I CA 1.072 62.356 61.300 -0.026 0.000 1.374 103 I CB -0.227 37.755 38.000 -0.030 0.000 1.057 103 I HN 0.054 nan 8.210 nan 0.000 0.413 104 E N 1.046 121.216 120.200 -0.050 0.000 2.070 104 E HA -0.248 4.102 4.350 0.000 0.000 0.197 104 E C 1.873 178.458 176.600 -0.025 0.000 1.004 104 E CA 1.828 58.197 56.400 -0.052 0.000 0.805 104 E CB -0.169 29.486 29.700 -0.075 0.000 0.744 104 E HN 0.563 nan 8.360 nan 0.000 0.451 105 N N 0.058 118.746 118.700 -0.020 0.000 2.120 105 N HA -0.209 4.532 4.740 0.000 0.000 0.188 105 N C 1.855 177.367 175.510 0.003 0.000 1.024 105 N CA 0.941 53.987 53.050 -0.006 0.000 0.852 105 N CB -0.072 38.410 38.487 -0.008 0.000 1.003 105 N HN 0.054 nan 8.380 nan 0.000 0.424 106 E N 1.336 121.535 120.200 -0.002 0.000 2.106 106 E HA -0.092 4.258 4.350 0.000 0.000 0.192 106 E C 1.853 178.465 176.600 0.021 0.000 0.984 106 E CA 0.636 57.038 56.400 0.003 0.000 0.806 106 E CB -0.182 29.515 29.700 -0.006 0.000 0.750 106 E HN 0.140 nan 8.360 nan 0.000 0.458 107 L N 1.338 122.572 121.223 0.018 0.000 2.013 107 L HA -0.223 4.117 4.340 0.000 0.000 0.212 107 L C 1.984 178.901 176.870 0.077 0.000 1.073 107 L CA 2.540 57.402 54.840 0.037 0.000 0.753 107 L CB -1.663 40.401 42.059 0.008 0.000 0.890 107 L HN 0.448 nan 8.230 nan 0.000 0.432 108 N N -0.736 118.004 118.700 0.067 0.000 2.424 108 N HA -0.098 4.642 4.740 0.000 0.000 0.178 108 N C 1.732 177.316 175.510 0.123 0.000 1.060 108 N CA 0.640 53.762 53.050 0.119 0.000 0.901 108 N CB -0.419 38.117 38.487 0.083 0.000 0.979 108 N HN 0.334 nan 8.380 nan 0.000 0.451 109 I N 0.480 121.096 120.570 0.077 0.000 2.226 109 I HA -0.191 3.979 4.170 0.000 0.000 0.245 109 I C 2.004 178.184 176.117 0.106 0.000 1.100 109 I CA 1.056 62.396 61.300 0.067 0.000 1.374 109 I CB -0.158 37.859 38.000 0.028 0.000 1.057 109 I HN 0.177 nan 8.210 nan 0.000 0.413 110 I N -0.102 120.536 120.570 0.113 0.000 2.252 110 I HA -0.334 3.836 4.170 0.000 0.000 0.245 110 I C 2.666 178.930 176.117 0.245 0.000 1.102 110 I CA 1.366 62.765 61.300 0.164 0.000 1.385 110 I CB -0.564 37.507 38.000 0.118 0.000 1.064 110 I HN 0.315 nan 8.210 nan 0.000 0.414 111 H N 1.715 120.850 119.070 0.108 0.000 2.289 111 H HA -0.226 4.331 4.556 0.000 0.000 0.296 111 H C 2.165 177.536 175.328 0.071 0.000 1.091 111 H CA 2.033 58.133 56.048 0.087 0.000 1.274 111 H CB -0.085 29.698 29.762 0.035 0.000 1.364 111 H HN 0.085 nan 8.280 nan 0.000 0.490 112 K N -0.849 119.487 120.400 -0.106 0.000 2.032 112 K HA -0.162 4.158 4.320 0.000 0.000 0.209 112 K C 2.239 178.816 176.600 -0.037 0.000 1.048 112 K CA 1.641 57.834 56.287 -0.156 0.000 0.927 112 K CB -0.464 32.017 32.500 -0.031 0.000 0.712 112 K HN 0.292 nan 8.250 nan 0.000 0.441 113 F N 1.394 121.313 119.950 -0.052 0.000 2.095 113 F HA -0.226 4.301 4.527 0.000 0.000 0.298 113 F C 1.808 177.620 175.800 0.021 0.000 1.104 113 F CA 1.486 59.482 58.000 -0.008 0.000 1.232 113 F CB -0.074 38.934 39.000 0.014 0.000 0.987 113 F HN -0.058 nan 8.300 nan 0.000 0.475 114 I N 0.831 121.420 120.570 0.032 0.000 2.179 114 I HA -0.317 3.853 4.170 0.000 0.000 0.242 114 I C 2.568 178.716 176.117 0.052 0.000 1.088 114 I CA 1.837 63.136 61.300 -0.002 0.000 1.357 114 I CB -0.576 37.529 38.000 0.176 0.000 1.051 114 I HN 0.209 nan 8.210 nan 0.000 0.409 115 R N 0.893 121.392 120.500 -0.002 0.000 2.115 115 R HA -0.177 4.163 4.340 0.000 0.000 0.230 115 R C 1.708 177.989 176.300 -0.031 0.000 1.111 115 R CA 1.916 58.014 56.100 -0.002 0.000 0.976 115 R CB -0.750 29.282 30.300 -0.447 0.000 0.870 115 R HN 0.292 nan 8.270 nan 0.000 0.445 116 D N 0.452 120.782 120.400 -0.116 0.000 2.084 116 D HA -0.142 4.498 4.640 0.000 0.000 0.194 116 D C 1.456 177.679 176.300 -0.129 0.000 0.990 116 D CA 1.226 55.158 54.000 -0.113 0.000 0.826 116 D CB 0.108 40.844 40.800 -0.108 0.000 0.971 116 D HN 0.096 nan 8.370 nan 0.000 0.453 117 K N -1.137 119.110 120.400 -0.256 0.000 2.365 117 K HA -0.014 4.306 4.320 0.000 0.000 0.199 117 K C 1.223 177.801 176.600 -0.037 0.000 1.045 117 K CA 0.495 56.636 56.287 -0.243 0.000 0.962 117 K CB -0.287 31.884 32.500 -0.548 0.000 0.759 117 K HN 0.372 nan 8.250 nan 0.000 0.469 118 Y N -0.222 120.022 120.300 -0.095 0.000 2.462 118 Y HA -0.014 4.536 4.550 0.000 0.000 0.261 118 Y C 1.876 177.798 175.900 0.038 0.000 1.146 118 Y CA 0.291 58.387 58.100 -0.008 0.000 1.283 118 Y CB 0.281 38.757 38.460 0.027 0.000 1.090 118 Y HN 0.130 nan 8.280 nan 0.000 0.526 119 S N -0.098 115.607 115.700 0.009 0.000 2.400 119 S HA -0.264 4.206 4.470 0.000 0.000 0.232 119 S C 2.015 176.566 174.600 -0.083 0.000 1.025 119 S CA 1.434 59.614 58.200 -0.034 0.000 0.993 119 S CB -0.418 62.769 63.200 -0.022 0.000 0.808 119 S HN 0.494 nan 8.310 nan 0.000 0.478 120 K N 0.752 121.095 120.400 -0.096 0.000 2.103 120 K HA -0.093 4.227 4.320 0.000 0.000 0.207 120 K C 2.615 179.136 176.600 -0.133 0.000 1.048 120 K CA 1.068 57.300 56.287 -0.092 0.000 0.930 120 K CB -0.089 32.369 32.500 -0.070 0.000 0.716 120 K HN 0.245 nan 8.250 nan 0.000 0.444 121 R N -0.848 119.493 120.500 -0.265 0.000 2.105 121 R HA 0.015 4.355 4.340 0.000 0.000 0.214 121 R C -0.127 176.048 176.300 -0.208 0.000 1.091 121 R CA 0.656 56.573 56.100 -0.306 0.000 1.007 121 R CB 0.379 30.374 30.300 -0.508 0.000 0.912 121 R HN 0.138 nan 8.270 nan 0.000 0.450 122 F N 2.139 121.798 119.950 -0.484 0.000 2.946 122 F HA 0.364 4.891 4.527 0.000 0.000 0.375 122 F C -2.226 173.505 175.800 -0.115 0.000 1.320 122 F CA -3.192 54.650 58.000 -0.264 0.000 1.181 122 F CB 1.257 40.115 39.000 -0.237 0.000 2.051 122 F HN -0.150 nan 8.300 nan 0.000 0.622 123 P HA -0.124 nan 4.420 nan 0.000 0.222 123 P C 0.722 178.009 177.300 -0.022 0.000 1.147 123 P CA 1.335 64.450 63.100 0.024 0.000 0.790 123 P CB 0.488 32.205 31.700 0.029 0.000 0.780 124 E N -0.486 119.699 120.200 -0.025 0.000 2.299 124 E HA 0.014 4.365 4.350 0.000 0.000 0.193 124 E C 2.048 178.481 176.600 -0.279 0.000 0.998 124 E CA 0.095 56.447 56.400 -0.080 0.000 0.851 124 E CB -0.855 28.901 29.700 0.093 0.000 0.795 124 E HN 0.141 nan 8.360 nan 0.000 0.492 125 L N 1.375 122.171 121.223 -0.711 0.000 2.081 125 L HA -0.264 4.076 4.340 0.000 0.000 0.212 125 L C 2.483 179.339 176.870 -0.024 0.000 1.080 125 L CA 1.746 56.215 54.840 -0.620 0.000 0.754 125 L CB -0.261 41.352 42.059 -0.744 0.000 0.893 125 L HN 0.314 nan 8.230 nan 0.000 0.433 126 E N -0.186 120.059 120.200 0.075 0.000 2.118 126 E HA -0.261 4.089 4.350 0.000 0.000 0.195 126 E C 2.002 178.576 176.600 -0.042 0.000 0.992 126 E CA 1.835 58.227 56.400 -0.013 0.000 0.804 126 E CB 0.013 29.618 29.700 -0.159 0.000 0.741 126 E HN 0.609 nan 8.360 nan 0.000 0.458 127 S N -0.194 115.485 115.700 -0.035 0.000 2.501 127 S HA 0.038 4.508 4.470 0.000 0.000 0.220 127 S C 2.068 176.667 174.600 -0.002 0.000 0.997 127 S CA 0.149 58.336 58.200 -0.022 0.000 0.919 127 S CB -0.207 62.981 63.200 -0.020 0.000 0.778 127 S HN 0.300 nan 8.310 nan 0.000 0.523 128 L N 0.913 122.136 121.223 0.000 0.000 2.209 128 L HA 0.266 4.606 4.340 0.000 0.000 0.207 128 L C 0.142 177.037 176.870 0.042 0.000 1.094 128 L CA 0.297 55.147 54.840 0.017 0.000 0.790 128 L CB -0.080 41.985 42.059 0.010 0.000 0.932 128 L HN 0.186 nan 8.230 nan 0.000 0.447 129 V N 1.256 121.218 119.914 0.080 0.000 2.266 129 V HA 0.186 4.306 4.120 0.000 0.000 0.266 129 V C -1.430 174.734 176.094 0.116 0.000 1.036 129 V CA -0.842 61.530 62.300 0.119 0.000 0.828 129 V CB 0.781 32.708 31.823 0.173 0.000 1.081 129 V HN 0.017 nan 8.190 nan 0.000 0.449 130 P HA -0.120 nan 4.420 nan 0.000 0.218 130 P C 0.628 177.922 177.300 -0.009 0.000 1.149 130 P CA 0.775 63.881 63.100 0.009 0.000 0.817 130 P CB 0.247 31.948 31.700 0.003 0.000 0.785 131 N N 0.408 119.109 118.700 0.002 0.000 2.440 131 N HA 0.038 4.778 4.740 0.000 0.000 0.265 131 N C 1.303 176.767 175.510 -0.077 0.000 1.239 131 N CA 0.373 53.402 53.050 -0.036 0.000 0.909 131 N CB 1.109 39.592 38.487 -0.007 0.000 1.066 131 N HN -0.110 nan 8.380 nan 0.000 0.474 132 A N 5.498 128.161 122.820 -0.261 0.000 1.873 132 A HA -0.192 4.128 4.320 0.000 0.000 0.218 132 A C 2.083 179.572 177.584 -0.160 0.000 1.193 132 A CA 1.001 52.712 52.037 -0.542 0.000 0.629 132 A CB -0.468 18.132 19.000 -0.665 0.000 0.826 132 A HN 0.681 nan 8.150 nan 0.000 0.447 133 L N 0.020 121.196 121.223 -0.078 0.000 1.994 133 L HA -0.164 4.176 4.340 0.000 0.000 0.208 133 L C 1.985 178.870 176.870 0.023 0.000 1.071 133 L CA 2.324 57.161 54.840 -0.005 0.000 0.745 133 L CB -1.628 40.435 42.059 0.006 0.000 0.892 133 L HN 0.392 nan 8.230 nan 0.000 0.431 134 D N -1.619 118.797 120.400 0.026 0.000 2.123 134 D HA -0.270 4.370 4.640 0.000 0.000 0.196 134 D C 2.046 178.380 176.300 0.057 0.000 0.992 134 D CA 1.255 55.276 54.000 0.035 0.000 0.833 134 D CB -0.299 40.522 40.800 0.036 0.000 0.954 134 D HN 0.354 nan 8.370 nan 0.000 0.455 135 Y N 1.157 121.443 120.300 -0.023 0.000 2.097 135 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 135 Y C 2.255 178.145 175.900 -0.016 0.000 1.152 135 Y CA 1.403 59.504 58.100 0.002 0.000 1.136 135 Y CB -0.381 38.126 38.460 0.079 0.000 0.975 135 Y HN -0.090 nan 8.280 nan 0.000 0.498 136 I N 0.107 120.746 120.570 0.115 0.000 2.179 136 I HA -0.350 3.820 4.170 0.000 0.000 0.242 136 I C 2.479 178.544 176.117 -0.086 0.000 1.088 136 I CA 1.569 62.881 61.300 0.020 0.000 1.357 136 I CB -0.433 37.629 38.000 0.103 0.000 1.051 136 I HN 0.195 nan 8.210 nan 0.000 0.409 137 R N 0.085 120.555 120.500 -0.049 0.000 2.105 137 R HA -0.128 4.212 4.340 0.000 0.000 0.239 137 R C 2.243 178.486 176.300 -0.095 0.000 1.135 137 R CA 1.911 57.978 56.100 -0.054 0.000 0.967 137 R CB -0.957 29.328 30.300 -0.025 0.000 0.861 137 R HN 0.385 nan 8.270 nan 0.000 0.442 138 T N 1.147 115.621 114.554 -0.133 0.000 2.821 138 T HA -0.099 4.251 4.350 0.000 0.000 0.267 138 T C 2.028 176.584 174.700 -0.239 0.000 1.046 138 T CA 1.493 63.501 62.100 -0.154 0.000 1.139 138 T CB -0.232 68.541 68.868 -0.158 0.000 0.871 138 T HN 0.279 nan 8.240 nan 0.000 0.454 139 V N 0.724 120.384 119.914 -0.423 0.000 2.548 139 V HA 0.044 4.164 4.120 0.000 0.000 0.249 139 V C 2.268 178.150 176.094 -0.353 0.000 1.055 139 V CA 1.546 63.472 62.300 -0.622 0.000 1.065 139 V CB -0.574 30.542 31.823 -1.177 0.000 0.681 139 V HN 0.303 nan 8.190 nan 0.000 0.462 140 K N -0.388 119.881 120.400 -0.219 0.000 2.063 140 K HA -0.238 4.082 4.320 0.000 0.000 0.208 140 K C 2.341 178.894 176.600 -0.078 0.000 1.048 140 K CA 1.938 58.157 56.287 -0.114 0.000 0.928 140 K CB -0.190 32.268 32.500 -0.070 0.000 0.713 140 K HN 0.505 nan 8.250 nan 0.000 0.442 141 E N 0.705 120.860 120.200 -0.075 0.000 2.051 141 E HA -0.140 4.210 4.350 0.000 0.000 0.192 141 E C 1.988 178.576 176.600 -0.020 0.000 0.991 141 E CA 1.007 57.384 56.400 -0.037 0.000 0.799 141 E CB -0.101 29.582 29.700 -0.029 0.000 0.748 141 E HN 0.152 nan 8.360 nan 0.000 0.449 142 L N -0.699 120.511 121.223 -0.020 0.000 2.102 142 L HA 0.136 4.476 4.340 0.000 0.000 0.202 142 L C 1.905 178.811 176.870 0.060 0.000 1.076 142 L CA 1.512 56.375 54.840 0.038 0.000 0.761 142 L CB -1.368 40.756 42.059 0.109 0.000 0.921 142 L HN 0.302 nan 8.230 nan 0.000 0.444 143 G N -0.149 108.683 108.800 0.054 0.000 2.622 143 G HA2 -0.464 3.496 3.960 0.000 0.000 0.307 143 G HA3 -0.464 3.496 3.960 0.000 0.000 0.307 143 G C 1.205 176.230 174.900 0.208 0.000 1.226 143 G CA 0.729 45.898 45.100 0.114 0.000 0.997 143 G HN 0.301 nan 8.290 nan 0.000 0.551 144 N N 1.295 120.064 118.700 0.115 0.000 2.207 144 N HA 0.032 4.772 4.740 0.000 0.000 0.182 144 N C 1.707 177.236 175.510 0.031 0.000 1.020 144 N CA 1.423 54.515 53.050 0.070 0.000 0.858 144 N CB -0.348 38.163 38.487 0.039 0.000 0.991 144 N HN 0.891 nan 8.380 nan 0.000 0.427 145 S N 1.372 117.087 115.700 0.026 0.000 2.498 145 S HA 0.201 4.671 4.470 0.000 0.000 0.314 145 S C 1.441 176.038 174.600 -0.005 0.000 1.141 145 S CA -0.371 57.829 58.200 0.001 0.000 1.087 145 S CB 0.087 63.288 63.200 0.002 0.000 1.178 145 S HN 0.163 nan 8.310 nan 0.000 0.533 146 L N 1.303 122.500 121.223 -0.044 0.000 2.270 146 L HA 0.046 4.386 4.340 0.000 0.000 0.210 146 L C 0.654 177.483 176.870 -0.069 0.000 1.104 146 L CA 0.265 55.056 54.840 -0.081 0.000 0.804 146 L CB -0.501 41.426 42.059 -0.220 0.000 0.937 146 L HN 0.613 nan 8.230 nan 0.000 0.450 147 D N 1.280 121.646 120.400 -0.058 0.000 2.541 147 D HA -0.014 4.626 4.640 0.000 0.000 0.231 147 D C 0.488 176.775 176.300 -0.021 0.000 1.163 147 D CA 0.284 54.260 54.000 -0.041 0.000 1.077 147 D CB 0.534 41.311 40.800 -0.038 0.000 1.110 147 D HN 0.206 nan 8.370 nan 0.000 0.499 148 K N 0.483 120.875 120.400 -0.013 0.000 2.430 148 K HA 0.036 4.356 4.320 0.000 0.000 0.158 148 K C 0.304 176.909 176.600 0.008 0.000 1.655 148 K CA -0.204 56.082 56.287 -0.001 0.000 1.051 148 K CB -0.438 32.063 32.500 0.002 0.000 1.547 148 K HN 0.316 nan 8.250 nan 0.000 0.505 149 C N 1.621 120.926 119.300 0.009 0.000 2.505 149 C HA 0.182 4.642 4.460 0.000 0.000 0.279 149 C C 0.587 175.587 174.990 0.016 0.000 1.316 149 C CA -0.016 59.015 59.018 0.022 0.000 1.720 149 C CB -0.280 27.479 27.740 0.031 0.000 2.050 149 C HN 0.184 nan 8.230 nan 0.000 0.493 150 K N 3.109 123.514 120.400 0.008 0.000 2.453 150 K HA -0.019 4.302 4.320 0.000 0.000 0.280 150 K C 0.133 176.737 176.600 0.006 0.000 1.045 150 K CA 0.660 56.951 56.287 0.007 0.000 1.059 150 K CB -0.274 32.227 32.500 0.002 0.000 0.901 150 K HN 0.462 nan 8.250 nan 0.000 0.475 151 N N 1.674 120.379 118.700 0.008 0.000 2.727 151 N HA -0.237 4.503 4.740 0.000 0.000 0.249 151 N C -0.547 174.966 175.510 0.006 0.000 1.048 151 N CA 0.468 53.522 53.050 0.006 0.000 0.714 151 N CB -0.836 37.653 38.487 0.004 0.000 0.959 151 N HN 0.581 nan 8.380 nan 0.000 0.544 152 N N 1.184 119.889 118.700 0.008 0.000 2.439 152 N HA 0.065 4.805 4.740 0.000 0.000 0.249 152 N C 1.003 176.517 175.510 0.006 0.000 1.003 152 N CA -0.042 53.013 53.050 0.007 0.000 0.942 152 N CB 0.906 39.398 38.487 0.009 0.000 1.115 152 N HN 0.254 nan 8.380 nan 0.000 0.505 153 E N 3.235 123.438 120.200 0.004 0.000 2.110 153 E HA -0.186 4.164 4.350 0.000 0.000 0.193 153 E C 0.533 177.134 176.600 0.002 0.000 0.988 153 E CA 0.983 57.385 56.400 0.003 0.000 0.804 153 E CB 0.330 30.031 29.700 0.002 0.000 0.745 153 E HN 0.537 nan 8.360 nan 0.000 0.458 154 N N 0.854 119.555 118.700 0.001 0.000 2.084 154 N HA -0.159 4.581 4.740 0.000 0.000 0.190 154 N C 2.079 177.589 175.510 -0.000 0.000 1.030 154 N CA 0.734 53.784 53.050 -0.001 0.000 0.849 154 N CB -0.458 38.028 38.487 -0.003 0.000 1.012 154 N HN 0.222 nan 8.380 nan 0.000 0.423 155 L N 1.339 122.564 121.223 0.003 0.000 2.042 155 L HA -0.194 4.146 4.340 0.000 0.000 0.210 155 L C 2.056 178.931 176.870 0.008 0.000 1.076 155 L CA 1.299 56.143 54.840 0.006 0.000 0.749 155 L CB -0.324 41.743 42.059 0.013 0.000 0.893 155 L HN 0.245 nan 8.230 nan 0.000 0.432 156 Q N -0.862 118.942 119.800 0.008 0.000 2.500 156 Q HA -0.182 4.158 4.340 0.000 0.000 0.213 156 Q C 1.890 177.893 176.000 0.005 0.000 0.974 156 Q CA 0.718 56.526 55.803 0.008 0.000 0.918 156 Q CB 0.108 28.850 28.738 0.008 0.000 0.980 156 Q HN 0.560 nan 8.270 nan 0.000 0.505 157 Q N -0.505 119.297 119.800 0.003 0.000 2.354 157 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 157 Q C 1.617 177.618 176.000 0.001 0.000 0.933 157 Q CA 0.721 56.524 55.803 0.001 0.000 0.901 157 Q CB 0.481 29.218 28.738 -0.001 0.000 1.007 157 Q HN 0.468 nan 8.270 nan 0.000 0.495 158 I N -0.249 120.322 120.570 0.002 0.000 2.681 158 I HA -0.014 4.156 4.170 0.000 0.000 0.247 158 I C 0.760 176.881 176.117 0.007 0.000 1.091 158 I CA 0.563 61.864 61.300 0.002 0.000 1.442 158 I CB 0.350 38.348 38.000 -0.003 0.000 1.219 158 I HN -0.048 nan 8.210 nan 0.000 0.451 159 L N -0.149 121.081 121.223 0.011 0.000 2.303 159 L HA 0.436 4.776 4.340 0.000 0.000 0.266 159 L C 0.198 177.078 176.870 0.017 0.000 1.011 159 L CA -0.929 53.922 54.840 0.017 0.000 0.818 159 L CB 1.537 43.610 42.059 0.024 0.000 1.326 159 L HN 0.122 nan 8.230 nan 0.000 0.435 160 T N -3.373 111.192 114.554 0.018 0.000 2.868 160 T HA 0.029 4.379 4.350 0.000 0.000 0.292 160 T C 0.933 175.645 174.700 0.020 0.000 1.028 160 T CA -0.378 61.732 62.100 0.017 0.000 1.059 160 T CB 0.830 69.708 68.868 0.016 0.000 0.991 160 T HN 0.748 nan 8.240 nan 0.000 0.531 161 N N 0.901 119.611 118.700 0.017 0.000 2.149 161 N HA -0.218 4.522 4.740 0.000 0.000 0.188 161 N C 2.089 177.612 175.510 0.022 0.000 1.019 161 N CA 1.311 54.372 53.050 0.018 0.000 0.857 161 N CB -0.475 38.021 38.487 0.015 0.000 0.997 161 N HN 0.804 nan 8.380 nan 0.000 0.426 162 A N 0.471 123.303 122.820 0.020 0.000 1.883 162 A HA -0.194 4.126 4.320 0.000 0.000 0.217 162 A C 2.383 179.984 177.584 0.028 0.000 1.186 162 A CA 2.658 54.708 52.037 0.022 0.000 0.624 162 A CB -1.314 17.697 19.000 0.019 0.000 0.822 162 A HN 0.666 nan 8.150 nan 0.000 0.444 163 T N -2.125 112.447 114.554 0.030 0.000 2.937 163 T HA 0.050 4.400 4.350 0.000 0.000 0.260 163 T C 1.838 176.567 174.700 0.047 0.000 1.051 163 T CA 1.044 63.167 62.100 0.038 0.000 1.141 163 T CB -0.565 68.325 68.868 0.036 0.000 0.879 163 T HN 0.316 nan 8.240 nan 0.000 0.459 164 I N 2.551 123.146 120.570 0.042 0.000 2.118 164 I HA -0.288 3.882 4.170 0.000 0.000 0.241 164 I C 2.921 179.068 176.117 0.051 0.000 1.070 164 I CA 2.398 63.726 61.300 0.047 0.000 1.327 164 I CB -0.536 37.485 38.000 0.035 0.000 1.034 164 I HN 0.375 nan 8.210 nan 0.000 0.405 165 M N -0.297 119.327 119.600 0.040 0.000 2.108 165 M HA -0.160 4.320 4.480 0.000 0.000 0.261 165 M C 2.267 178.596 176.300 0.048 0.000 1.066 165 M CA 1.924 57.247 55.300 0.037 0.000 1.107 165 M CB -1.139 31.477 32.600 0.028 0.000 1.356 165 M HN -0.000 nan 8.290 nan 0.000 0.406 166 V N 1.631 121.576 119.914 0.052 0.000 2.287 166 V HA -0.223 3.897 4.120 0.000 0.000 0.248 166 V C 2.877 179.029 176.094 0.096 0.000 1.053 166 V CA 2.019 64.357 62.300 0.062 0.000 1.027 166 V CB -0.887 30.967 31.823 0.053 0.000 0.646 166 V HN 0.652 nan 8.190 nan 0.000 0.447 167 V N -1.185 118.800 119.914 0.118 0.000 2.427 167 V HA -0.180 3.940 4.120 0.000 0.000 0.248 167 V C 2.294 178.507 176.094 0.199 0.000 1.051 167 V CA 2.276 64.702 62.300 0.209 0.000 1.048 167 V CB -0.813 31.148 31.823 0.229 0.000 0.666 167 V HN 0.530 nan 8.190 nan 0.000 0.456 168 S N 0.969 116.735 115.700 0.110 0.000 2.359 168 S HA -0.191 4.279 4.470 0.000 0.000 0.223 168 S C 1.998 176.621 174.600 0.038 0.000 1.039 168 S CA 1.897 60.131 58.200 0.056 0.000 1.042 168 S CB -0.765 62.457 63.200 0.037 0.000 0.915 168 S HN 0.534 nan 8.310 nan 0.000 0.439 169 V N 1.777 121.721 119.914 0.049 0.000 2.255 169 V HA -0.196 3.924 4.120 0.000 0.000 0.247 169 V C 2.944 179.066 176.094 0.046 0.000 1.051 169 V CA 2.257 64.580 62.300 0.038 0.000 1.018 169 V CB -1.300 30.546 31.823 0.038 0.000 0.641 169 V HN 0.742 nan 8.190 nan 0.000 0.445 170 T N -0.598 114.012 114.554 0.094 0.000 2.962 170 T HA -0.057 4.293 4.350 0.000 0.000 0.270 170 T C 1.784 176.552 174.700 0.114 0.000 1.088 170 T CA 1.521 63.698 62.100 0.128 0.000 1.127 170 T CB -0.180 68.792 68.868 0.174 0.000 0.883 170 T HN 0.475 nan 8.240 nan 0.000 0.493 171 A N 1.716 124.551 122.820 0.025 0.000 1.877 171 A HA -0.016 4.304 4.320 0.000 0.000 0.216 171 A C 2.696 180.145 177.584 -0.225 0.000 1.186 171 A CA 2.157 53.993 52.037 -0.334 0.000 0.620 171 A CB -1.154 17.587 19.000 -0.433 0.000 0.822 171 A HN 0.770 nan 8.150 nan 0.000 0.443 172 S N -0.236 115.398 115.700 -0.111 0.000 2.465 172 S HA -0.091 4.379 4.470 0.000 0.000 0.241 172 S C 0.998 175.558 174.600 -0.066 0.000 1.000 172 S CA 1.418 59.569 58.200 -0.082 0.000 0.964 172 S CB -0.925 62.248 63.200 -0.046 0.000 0.763 172 S HN 0.904 nan 8.310 nan 0.000 0.512 173 T N -1.940 112.584 114.554 -0.051 0.000 3.504 173 T HA 0.467 4.817 4.350 0.000 0.000 0.286 173 T C 0.284 174.974 174.700 -0.017 0.000 1.530 173 T CA -0.153 61.930 62.100 -0.028 0.000 1.652 173 T CB 0.898 69.763 68.868 -0.006 0.000 0.895 173 T HN 0.133 nan 8.240 nan 0.000 0.674 174 T N 0.940 115.467 114.554 -0.046 0.000 2.914 174 T HA 0.174 4.524 4.350 0.000 0.000 0.240 174 T C 1.151 175.858 174.700 0.011 0.000 1.025 174 T CA 1.434 63.525 62.100 -0.015 0.000 1.198 174 T CB -0.022 68.785 68.868 -0.102 0.000 0.892 174 T HN 0.521 nan 8.240 nan 0.000 0.417 175 Q N -1.511 118.280 119.800 -0.015 0.000 7.947 175 Q HA 0.021 4.361 4.340 0.000 0.000 0.369 175 Q C 0.556 176.542 176.000 -0.022 0.000 0.946 175 Q CA 0.958 56.756 55.803 -0.008 0.000 0.540 175 Q CB -1.388 27.356 28.738 0.011 0.000 0.157 175 Q HN 0.634 nan 8.270 nan 0.000 0.899 176 G N 1.625 110.406 108.800 -0.031 0.000 2.432 176 G HA2 0.360 4.320 3.960 0.000 0.000 0.239 176 G HA3 0.360 4.320 3.960 0.000 0.000 0.239 176 G C -0.659 174.204 174.900 -0.063 0.000 1.291 176 G CA 0.901 45.967 45.100 -0.057 0.000 0.863 176 G HN 0.282 nan 8.290 nan 0.000 0.560 177 Q N -0.250 119.518 119.800 -0.054 0.000 2.306 177 Q HA -0.142 4.199 4.340 0.000 0.000 0.322 177 Q C 0.177 176.141 176.000 -0.061 0.000 1.249 177 Q CA 0.584 56.358 55.803 -0.049 0.000 0.769 177 Q CB -0.740 27.972 28.738 -0.043 0.000 0.970 177 Q HN 1.008 nan 8.270 nan 0.000 0.324 178 Q N 1.164 120.935 119.800 -0.048 0.000 2.214 178 Q HA 0.754 5.094 4.340 0.000 0.000 0.251 178 Q C -0.181 175.804 176.000 -0.025 0.000 0.936 178 Q CA -0.863 54.914 55.803 -0.044 0.000 0.894 178 Q CB 1.161 29.878 28.738 -0.036 0.000 1.252 178 Q HN 0.452 nan 8.270 nan 0.000 0.448 179 L N 1.373 122.590 121.223 -0.011 0.000 2.421 179 L HA 0.368 4.708 4.340 0.000 0.000 0.263 179 L C 0.587 177.465 176.870 0.013 0.000 1.122 179 L CA -0.891 53.952 54.840 0.004 0.000 0.804 179 L CB 1.179 43.253 42.059 0.026 0.000 1.150 179 L HN 0.894 nan 8.230 nan 0.000 0.457 180 S N -0.314 115.395 115.700 0.015 0.000 2.634 180 S HA 0.138 4.608 4.470 0.000 0.000 0.261 180 S C 0.832 175.447 174.600 0.025 0.000 1.271 180 S CA -0.637 57.574 58.200 0.017 0.000 0.985 180 S CB 1.011 64.220 63.200 0.016 0.000 0.968 180 S HN 0.611 nan 8.310 nan 0.000 0.568 181 E N 1.066 121.280 120.200 0.023 0.000 2.160 181 E HA -0.179 4.171 4.350 0.000 0.000 0.195 181 E C 1.903 178.523 176.600 0.032 0.000 0.991 181 E CA 1.737 58.153 56.400 0.026 0.000 0.810 181 E CB -0.272 29.440 29.700 0.020 0.000 0.742 181 E HN 0.971 nan 8.360 nan 0.000 0.466 182 E N 0.119 120.339 120.200 0.033 0.000 2.400 182 E HA -0.002 4.348 4.350 0.000 0.000 0.195 182 E C 1.456 178.087 176.600 0.052 0.000 1.012 182 E CA 0.142 56.566 56.400 0.040 0.000 0.875 182 E CB -0.007 29.714 29.700 0.035 0.000 0.859 182 E HN 0.176 nan 8.360 nan 0.000 0.498 183 E N 1.006 121.235 120.200 0.047 0.000 2.152 183 E HA -0.037 4.313 4.350 0.000 0.000 0.192 183 E C 2.037 178.677 176.600 0.067 0.000 0.983 183 E CA 0.564 56.996 56.400 0.054 0.000 0.818 183 E CB 0.117 29.839 29.700 0.037 0.000 0.758 183 E HN 0.299 nan 8.360 nan 0.000 0.467 184 L N 0.890 122.150 121.223 0.063 0.000 2.007 184 L HA -0.173 4.167 4.340 0.000 0.000 0.205 184 L C 2.384 179.292 176.870 0.064 0.000 1.073 184 L CA 1.205 56.086 54.840 0.068 0.000 0.744 184 L CB -0.353 41.739 42.059 0.056 0.000 0.898 184 L HN 0.119 nan 8.230 nan 0.000 0.435 185 E N -0.213 120.020 120.200 0.055 0.000 2.108 185 E HA -0.343 4.007 4.350 0.000 0.000 0.203 185 E C 2.290 178.935 176.600 0.075 0.000 1.022 185 E CA 1.652 58.085 56.400 0.054 0.000 0.823 185 E CB -0.198 29.530 29.700 0.047 0.000 0.744 185 E HN 0.279 nan 8.360 nan 0.000 0.456 186 R N 0.655 121.212 120.500 0.096 0.000 2.083 186 R HA -0.166 4.174 4.340 0.000 0.000 0.237 186 R C 2.441 178.852 176.300 0.186 0.000 1.137 186 R CA 1.191 57.381 56.100 0.149 0.000 0.951 186 R CB -0.244 30.162 30.300 0.177 0.000 0.851 186 R HN 0.182 nan 8.270 nan 0.000 0.434 187 L N 0.286 121.587 121.223 0.131 0.000 2.027 187 L HA -0.136 4.204 4.340 0.000 0.000 0.206 187 L C 2.597 179.512 176.870 0.075 0.000 1.074 187 L CA 1.462 56.365 54.840 0.104 0.000 0.745 187 L CB -0.516 41.580 42.059 0.060 0.000 0.898 187 L HN 0.317 nan 8.230 nan 0.000 0.433 188 E N 0.360 120.592 120.200 0.053 0.000 2.065 188 E HA -0.300 4.050 4.350 0.000 0.000 0.201 188 E C 2.048 178.676 176.600 0.046 0.000 1.016 188 E CA 1.928 58.349 56.400 0.034 0.000 0.818 188 E CB 0.022 29.741 29.700 0.032 0.000 0.749 188 E HN 0.461 nan 8.360 nan 0.000 0.453 189 E N -0.345 119.891 120.200 0.061 0.000 2.110 189 E HA -0.213 4.138 4.350 0.000 0.000 0.193 189 E C 1.997 178.636 176.600 0.064 0.000 0.988 189 E CA 0.802 57.235 56.400 0.054 0.000 0.804 189 E CB -0.124 29.606 29.700 0.051 0.000 0.745 189 E HN 0.345 nan 8.360 nan 0.000 0.458 190 A N 0.913 123.798 122.820 0.108 0.000 1.873 190 A HA -0.171 4.149 4.320 0.000 0.000 0.215 190 A C 2.478 180.123 177.584 0.101 0.000 1.186 190 A CA 1.099 53.214 52.037 0.130 0.000 0.616 190 A CB -0.865 18.304 19.000 0.283 0.000 0.823 190 A HN 0.343 nan 8.150 nan 0.000 0.442 191 C N -0.143 119.207 119.300 0.083 0.000 2.393 191 C HA -0.147 4.313 4.460 0.000 0.000 0.276 191 C C 2.426 177.439 174.990 0.038 0.000 1.215 191 C CA 1.251 60.298 59.018 0.048 0.000 1.743 191 C CB -1.270 26.473 27.740 0.006 0.000 2.044 191 C HN 0.619 nan 8.230 nan 0.000 0.464 192 D N 0.163 120.582 120.400 0.031 0.000 2.104 192 D HA -0.172 4.468 4.640 0.000 0.000 0.194 192 D C 1.931 178.247 176.300 0.028 0.000 0.994 192 D CA 1.436 55.451 54.000 0.025 0.000 0.830 192 D CB -0.550 40.263 40.800 0.021 0.000 0.959 192 D HN 0.445 nan 8.370 nan 0.000 0.452 193 M N 0.870 120.489 119.600 0.032 0.000 2.132 193 M HA -0.030 4.450 4.480 0.000 0.000 0.263 193 M C 1.916 178.235 176.300 0.032 0.000 1.065 193 M CA 1.419 56.735 55.300 0.026 0.000 1.122 193 M CB -0.254 32.358 32.600 0.020 0.000 1.365 193 M HN -0.022 nan 8.290 nan 0.000 0.411 194 A N 0.021 122.868 122.820 0.046 0.000 1.883 194 A HA -0.128 4.192 4.320 0.000 0.000 0.217 194 A C 1.942 179.552 177.584 0.044 0.000 1.186 194 A CA 1.706 53.774 52.037 0.052 0.000 0.624 194 A CB -1.023 18.023 19.000 0.077 0.000 0.822 194 A HN 0.507 nan 8.150 nan 0.000 0.444 195 L N -0.571 120.676 121.223 0.040 0.000 2.093 195 L HA -0.095 4.245 4.340 0.000 0.000 0.208 195 L C 2.350 179.244 176.870 0.040 0.000 1.085 195 L CA 2.150 57.013 54.840 0.038 0.000 0.755 195 L CB -0.972 41.104 42.059 0.028 0.000 0.904 195 L HN 0.472 nan 8.230 nan 0.000 0.435 196 E N -0.546 119.673 120.200 0.032 0.000 2.107 196 E HA -0.115 4.235 4.350 0.000 0.000 0.191 196 E C 2.275 178.894 176.600 0.032 0.000 0.982 196 E CA 0.817 57.234 56.400 0.029 0.000 0.809 196 E CB -0.126 29.587 29.700 0.021 0.000 0.756 196 E HN 0.367 nan 8.360 nan 0.000 0.459 197 L N 0.456 121.695 121.223 0.027 0.000 2.141 197 L HA -0.131 4.209 4.340 0.000 0.000 0.209 197 L C 2.228 179.112 176.870 0.024 0.000 1.094 197 L CA 1.176 56.028 54.840 0.020 0.000 0.763 197 L CB -0.401 41.666 42.059 0.013 0.000 0.908 197 L HN 0.212 nan 8.230 nan 0.000 0.437 198 N N 0.369 119.095 118.700 0.044 0.000 2.142 198 N HA -0.162 4.578 4.740 0.000 0.000 0.186 198 N C 1.824 177.423 175.510 0.148 0.000 1.023 198 N CA 1.498 54.592 53.050 0.074 0.000 0.852 198 N CB -0.025 38.520 38.487 0.097 0.000 0.998 198 N HN 0.255 nan 8.380 nan 0.000 0.424 199 A N -0.155 122.738 122.820 0.122 0.000 1.877 199 A HA -0.148 4.172 4.320 0.000 0.000 0.216 199 A C 2.330 179.984 177.584 0.116 0.000 1.186 199 A CA 2.305 54.420 52.037 0.129 0.000 0.620 199 A CB -1.144 17.899 19.000 0.073 0.000 0.822 199 A HN 0.554 nan 8.150 nan 0.000 0.443 200 S N -0.328 115.413 115.700 0.068 0.000 2.470 200 S HA -0.091 4.379 4.470 0.000 0.000 0.225 200 S C 1.869 176.497 174.600 0.047 0.000 1.006 200 S CA 1.176 59.407 58.200 0.052 0.000 0.934 200 S CB -0.247 62.970 63.200 0.028 0.000 0.778 200 S HN 0.662 nan 8.310 nan 0.000 0.517 201 K N 0.984 121.392 120.400 0.014 0.000 2.057 201 K HA -0.220 4.100 4.320 0.000 0.000 0.207 201 K C 1.881 178.459 176.600 -0.037 0.000 1.049 201 K CA 1.814 58.072 56.287 -0.048 0.000 0.931 201 K CB -0.476 31.939 32.500 -0.142 0.000 0.714 201 K HN 0.565 nan 8.250 nan 0.000 0.440 202 H N -0.349 118.770 119.070 0.081 0.000 2.353 202 H HA 0.027 4.583 4.556 0.000 0.000 0.300 202 H C 2.288 177.689 175.328 0.122 0.000 1.090 202 H CA 1.450 57.567 56.048 0.115 0.000 1.327 202 H CB 0.143 29.953 29.762 0.080 0.000 1.383 202 H HN 0.090 nan 8.280 nan 0.000 0.508 203 R N 0.567 121.180 120.500 0.189 0.000 2.096 203 R HA -0.101 4.240 4.340 0.000 0.000 0.235 203 R C 2.127 178.508 176.300 0.134 0.000 1.127 203 R CA 1.148 57.327 56.100 0.131 0.000 0.968 203 R CB -0.291 30.057 30.300 0.080 0.000 0.861 203 R HN 0.381 nan 8.270 nan 0.000 0.440 204 I N -1.012 119.640 120.570 0.137 0.000 2.233 204 I HA -0.287 3.883 4.170 0.000 0.000 0.243 204 I C 2.138 178.399 176.117 0.241 0.000 1.093 204 I CA 1.096 62.498 61.300 0.169 0.000 1.380 204 I CB -0.409 37.669 38.000 0.129 0.000 1.067 204 I HN 0.133 nan 8.210 nan 0.000 0.413 205 Y N 1.609 121.952 120.300 0.072 0.000 2.403 205 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 205 Y C 2.356 178.306 175.900 0.084 0.000 1.143 205 Y CA 1.289 59.424 58.100 0.058 0.000 1.257 205 Y CB 0.070 38.540 38.460 0.017 0.000 0.984 205 Y HN 0.215 nan 8.280 nan 0.000 0.550 206 E N -1.007 119.241 120.200 0.080 0.000 2.106 206 E HA -0.262 4.088 4.350 0.000 0.000 0.192 206 E C 1.667 178.278 176.600 0.017 0.000 0.984 206 E CA 1.296 57.703 56.400 0.011 0.000 0.806 206 E CB -0.323 29.423 29.700 0.077 0.000 0.750 206 E HN 0.674 nan 8.360 nan 0.000 0.458 207 Y N 0.825 121.099 120.300 -0.043 0.000 2.181 207 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 207 Y C 2.095 177.958 175.900 -0.061 0.000 1.146 207 Y CA 1.001 59.078 58.100 -0.038 0.000 1.164 207 Y CB 0.011 38.465 38.460 -0.010 0.000 0.982 207 Y HN -0.172 nan 8.280 nan 0.000 0.515 208 V N 0.936 120.746 119.914 -0.172 0.000 2.295 208 V HA -0.304 3.816 4.120 0.000 0.000 0.246 208 V C 2.134 178.038 176.094 -0.317 0.000 1.049 208 V CA 2.355 64.495 62.300 -0.267 0.000 1.024 208 V CB -0.646 31.131 31.823 -0.076 0.000 0.648 208 V HN 0.452 nan 8.190 nan 0.000 0.447 209 E N 0.029 119.978 120.200 -0.418 0.000 2.058 209 E HA -0.237 4.113 4.350 0.000 0.000 0.194 209 E C 2.434 178.924 176.600 -0.183 0.000 0.997 209 E CA 1.678 57.874 56.400 -0.341 0.000 0.801 209 E CB -0.312 29.151 29.700 -0.395 0.000 0.746 209 E HN 0.563 nan 8.360 nan 0.000 0.450 210 S N 0.447 116.056 115.700 -0.152 0.000 2.356 210 S HA -0.163 4.307 4.470 0.000 0.000 0.223 210 S C 1.976 176.528 174.600 -0.080 0.000 1.032 210 S CA 1.008 59.159 58.200 -0.082 0.000 1.005 210 S CB -0.006 63.167 63.200 -0.045 0.000 0.867 210 S HN 0.076 nan 8.310 nan 0.000 0.449 211 R N 0.504 120.893 120.500 -0.185 0.000 2.090 211 R HA 0.164 4.504 4.340 0.000 0.000 0.228 211 R C 2.294 178.578 176.300 -0.027 0.000 1.110 211 R CA 0.921 56.938 56.100 -0.140 0.000 0.973 211 R CB -1.019 29.069 30.300 -0.353 0.000 0.869 211 R HN 0.454 nan 8.270 nan 0.000 0.440 212 M N 0.850 120.401 119.600 -0.082 0.000 2.229 212 M HA -0.056 4.424 4.480 0.000 0.000 0.264 212 M C 2.019 178.307 176.300 -0.020 0.000 1.063 212 M CA 1.611 56.885 55.300 -0.043 0.000 1.114 212 M CB -1.107 31.453 32.600 -0.067 0.000 1.387 212 M HN 0.132 nan 8.290 nan 0.000 0.420 213 S N -0.734 114.958 115.700 -0.014 0.000 2.603 213 S HA -0.078 4.392 4.470 0.000 0.000 0.229 213 S C 1.624 176.269 174.600 0.075 0.000 0.972 213 S CA 0.207 58.409 58.200 0.003 0.000 0.935 213 S CB -0.623 62.578 63.200 0.001 0.000 0.769 213 S HN 0.471 nan 8.310 nan 0.000 0.536 214 F N 0.911 120.835 119.950 -0.044 0.000 2.453 214 F HA 0.427 4.954 4.527 0.000 0.000 0.284 214 F C 1.675 177.478 175.800 0.004 0.000 1.065 214 F CA 0.104 58.093 58.000 -0.019 0.000 1.411 214 F CB 0.059 39.044 39.000 -0.025 0.000 1.131 214 F HN 0.126 nan 8.300 nan 0.000 0.582 215 I N 0.569 121.157 120.570 0.031 0.000 2.252 215 I HA -0.085 4.085 4.170 0.000 0.000 0.245 215 I C 0.824 176.881 176.117 -0.099 0.000 1.102 215 I CA 1.236 62.517 61.300 -0.031 0.000 1.385 215 I CB -0.254 37.793 38.000 0.079 0.000 1.064 215 I HN 0.204 nan 8.210 nan 0.000 0.414 216 A N 0.188 122.959 122.820 -0.083 0.000 3.300 216 A HA 0.378 4.698 4.320 0.000 0.000 0.300 216 A C -1.941 175.587 177.584 -0.094 0.000 1.099 216 A CA -0.867 51.111 52.037 -0.098 0.000 0.846 216 A CB -0.153 18.796 19.000 -0.086 0.000 1.255 216 A HN -0.043 nan 8.150 nan 0.000 0.519 217 P HA -0.177 nan 4.420 nan 0.000 0.215 217 P C 0.990 178.205 177.300 -0.142 0.000 1.153 217 P CA 1.257 64.295 63.100 -0.103 0.000 0.853 217 P CB 0.189 31.836 31.700 -0.088 0.000 0.788 218 N N -0.278 118.343 118.700 -0.131 0.000 2.216 218 N HA -0.041 4.699 4.740 0.000 0.000 0.183 218 N C 1.934 177.368 175.510 -0.127 0.000 1.017 218 N CA 0.555 53.516 53.050 -0.149 0.000 0.861 218 N CB -0.519 37.903 38.487 -0.107 0.000 0.986 218 N HN 0.154 nan 8.380 nan 0.000 0.428 219 L N 1.132 122.298 121.223 -0.096 0.000 2.093 219 L HA -0.075 4.265 4.340 0.000 0.000 0.208 219 L C 1.932 178.765 176.870 -0.062 0.000 1.085 219 L CA 1.074 55.873 54.840 -0.069 0.000 0.755 219 L CB -0.178 41.845 42.059 -0.060 0.000 0.904 219 L HN 0.071 nan 8.230 nan 0.000 0.435 220 S N 0.075 115.730 115.700 -0.075 0.000 2.406 220 S HA -0.086 4.384 4.470 0.000 0.000 0.228 220 S C 1.839 176.397 174.600 -0.070 0.000 1.020 220 S CA 0.895 59.060 58.200 -0.058 0.000 0.965 220 S CB -0.156 63.007 63.200 -0.062 0.000 0.798 220 S HN 0.355 nan 8.310 nan 0.000 0.488 221 I N 1.333 121.822 120.570 -0.135 0.000 2.264 221 I HA -0.206 3.965 4.170 0.000 0.000 0.248 221 I C 1.941 178.006 176.117 -0.087 0.000 1.111 221 I CA 1.166 62.365 61.300 -0.168 0.000 1.382 221 I CB -0.390 37.365 38.000 -0.409 0.000 1.060 221 I HN 0.260 nan 8.210 nan 0.000 0.418 222 I N 0.843 121.369 120.570 -0.073 0.000 2.130 222 I HA -0.233 3.937 4.170 0.000 0.000 0.234 222 I C 2.094 178.217 176.117 0.010 0.000 1.067 222 I CA 1.653 62.934 61.300 -0.033 0.000 1.339 222 I CB -0.213 37.768 38.000 -0.032 0.000 1.073 222 I HN 0.164 nan 8.210 nan 0.000 0.405 223 I N -1.149 119.434 120.570 0.022 0.000 3.928 223 I HA 0.478 4.648 4.170 0.000 0.000 0.335 223 I C 0.776 176.928 176.117 0.058 0.000 1.325 223 I CA -0.140 61.191 61.300 0.051 0.000 1.107 223 I CB -0.534 37.501 38.000 0.059 0.000 1.014 223 I HN 0.274 nan 8.210 nan 0.000 0.400 224 G N 1.317 110.145 108.800 0.047 0.000 2.733 224 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 224 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 224 G C 0.532 175.477 174.900 0.074 0.000 1.373 224 G CA -0.282 44.862 45.100 0.075 0.000 0.838 224 G HN 0.498 nan 8.290 nan 0.000 0.588 225 A N 0.471 123.341 122.820 0.083 0.000 1.933 225 A HA 0.159 4.479 4.320 0.000 0.000 0.218 225 A C 2.839 180.497 177.584 0.123 0.000 1.175 225 A CA 2.935 54.994 52.037 0.038 0.000 0.628 225 A CB -0.746 18.189 19.000 -0.108 0.000 0.814 225 A HN 2.133 nan 8.150 nan 0.000 0.444 226 S N -0.753 115.111 115.700 0.274 0.000 2.343 226 S HA -0.160 4.310 4.470 0.000 0.000 0.219 226 S C 2.097 176.715 174.600 0.031 0.000 1.033 226 S CA 2.331 60.644 58.200 0.189 0.000 1.014 226 S CB -0.712 62.539 63.200 0.086 0.000 0.915 226 S HN 0.603 nan 8.310 nan 0.000 0.435 227 T N 2.165 116.737 114.554 0.029 0.000 2.759 227 T HA -0.012 4.339 4.350 0.000 0.000 0.269 227 T C 2.041 176.739 174.700 -0.004 0.000 1.042 227 T CA 1.349 63.447 62.100 -0.003 0.000 1.140 227 T CB -0.741 68.161 68.868 0.058 0.000 0.864 227 T HN 0.538 nan 8.240 nan 0.000 0.455 228 A N 1.464 124.295 122.820 0.018 0.000 1.902 228 A HA 0.173 4.493 4.320 0.000 0.000 0.217 228 A C 2.665 180.250 177.584 0.001 0.000 1.181 228 A CA 1.800 53.842 52.037 0.009 0.000 0.623 228 A CB -1.126 17.874 19.000 -0.000 0.000 0.818 228 A HN 0.511 nan 8.150 nan 0.000 0.443 229 A N -0.044 122.779 122.820 0.004 0.000 1.877 229 A HA -0.160 4.160 4.320 0.000 0.000 0.216 229 A C 2.099 179.675 177.584 -0.013 0.000 1.186 229 A CA 1.802 53.849 52.037 0.017 0.000 0.620 229 A CB -0.486 18.531 19.000 0.027 0.000 0.822 229 A HN 0.543 nan 8.150 nan 0.000 0.443 230 K N 0.002 120.333 120.400 -0.115 0.000 2.044 230 K HA -0.177 4.143 4.320 0.000 0.000 0.210 230 K C 1.973 178.529 176.600 -0.074 0.000 1.049 230 K CA 1.864 57.984 56.287 -0.279 0.000 0.927 230 K CB -0.627 31.382 32.500 -0.817 0.000 0.713 230 K HN 0.800 nan 8.250 nan 0.000 0.443 231 I N -1.468 119.118 120.570 0.027 0.000 2.546 231 I HA -0.162 4.008 4.170 0.000 0.000 0.255 231 I C 2.286 178.454 176.117 0.085 0.000 1.163 231 I CA 1.262 62.656 61.300 0.155 0.000 1.457 231 I CB -0.219 37.872 38.000 0.151 0.000 1.092 231 I HN 0.129 nan 8.210 nan 0.000 0.434 232 M N 1.734 121.354 119.600 0.033 0.000 2.200 232 M HA 0.028 4.508 4.480 0.000 0.000 0.265 232 M C 2.116 178.441 176.300 0.043 0.000 1.066 232 M CA 1.878 57.163 55.300 -0.024 0.000 1.127 232 M CB -0.311 32.257 32.600 -0.053 0.000 1.379 232 M HN 0.382 nan 8.290 nan 0.000 0.420 233 G N -0.471 108.414 108.800 0.142 0.000 2.453 233 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 233 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 233 G C 1.346 176.349 174.900 0.171 0.000 1.201 233 G CA 0.905 46.134 45.100 0.215 0.000 0.784 233 G HN 0.392 nan 8.290 nan 0.000 0.545 234 V N 1.382 121.393 119.914 0.162 0.000 2.380 234 V HA -0.060 4.060 4.120 0.000 0.000 0.251 234 V C 2.935 179.087 176.094 0.097 0.000 1.063 234 V CA 2.741 65.131 62.300 0.151 0.000 1.055 234 V CB -0.571 31.376 31.823 0.208 0.000 0.657 234 V HN 0.427 nan 8.190 nan 0.000 0.455 235 A N -0.794 122.067 122.820 0.068 0.000 2.123 235 A HA 0.389 4.709 4.320 0.000 0.000 0.214 235 A C 1.859 179.442 177.584 -0.001 0.000 1.152 235 A CA 1.057 53.105 52.037 0.018 0.000 0.728 235 A CB -0.701 18.289 19.000 -0.017 0.000 0.814 235 A HN 1.815 nan 8.150 nan 0.000 0.464 236 G N -1.618 107.201 108.800 0.032 0.000 2.291 236 G HA2 0.350 4.310 3.960 0.000 0.000 0.271 236 G HA3 0.350 4.310 3.960 0.000 0.000 0.271 236 G C 1.073 175.862 174.900 -0.185 0.000 1.099 236 G CA 0.438 45.582 45.100 0.073 0.000 0.919 236 G HN 2.407 nan 8.290 nan 0.000 0.496 237 G N -1.831 106.574 108.800 -0.659 0.000 2.663 237 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 237 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 237 G C 0.508 175.107 174.900 -0.502 0.000 1.288 237 G CA -0.026 44.420 45.100 -1.090 0.000 0.836 237 G HN 1.580 nan 8.290 nan 0.000 0.584 238 L N 0.374 121.335 121.223 -0.436 0.000 2.093 238 L HA 0.106 4.446 4.340 0.000 0.000 0.208 238 L C 2.964 179.688 176.870 -0.243 0.000 1.085 238 L CA 3.438 58.109 54.840 -0.281 0.000 0.755 238 L CB -0.975 40.934 42.059 -0.250 0.000 0.904 238 L HN 0.840 nan 8.230 nan 0.000 0.435 239 T N -0.067 114.345 114.554 -0.236 0.000 2.708 239 T HA -0.137 4.213 4.350 0.000 0.000 0.266 239 T C 1.744 176.352 174.700 -0.153 0.000 1.037 239 T CA 1.557 63.534 62.100 -0.206 0.000 1.146 239 T CB -0.297 68.470 68.868 -0.168 0.000 0.865 239 T HN 0.358 nan 8.240 nan 0.000 0.435 240 N N 1.138 119.758 118.700 -0.134 0.000 2.142 240 N HA -0.018 4.722 4.740 0.000 0.000 0.186 240 N C 1.812 177.272 175.510 -0.084 0.000 1.023 240 N CA 0.641 53.638 53.050 -0.089 0.000 0.852 240 N CB -0.605 37.841 38.487 -0.069 0.000 0.998 240 N HN 0.191 nan 8.380 nan 0.000 0.424 241 L N 1.610 122.768 121.223 -0.108 0.000 2.043 241 L HA -0.160 4.180 4.340 0.000 0.000 0.212 241 L C 2.215 179.042 176.870 -0.072 0.000 1.075 241 L CA 1.772 56.562 54.840 -0.083 0.000 0.752 241 L CB -1.071 40.928 42.059 -0.101 0.000 0.891 241 L HN 0.230 nan 8.230 nan 0.000 0.432 242 S N -1.774 113.866 115.700 -0.101 0.000 2.547 242 S HA -0.120 4.350 4.470 0.000 0.000 0.235 242 S C 1.604 176.174 174.600 -0.049 0.000 0.980 242 S CA 0.817 58.966 58.200 -0.085 0.000 0.941 242 S CB -0.486 62.625 63.200 -0.148 0.000 0.763 242 S HN 0.612 nan 8.310 nan 0.000 0.532 243 K N 0.151 120.523 120.400 -0.047 0.000 2.373 243 K HA 0.363 4.683 4.320 0.000 0.000 0.202 243 K C -0.103 176.488 176.600 -0.014 0.000 1.025 243 K CA -0.054 56.219 56.287 -0.024 0.000 1.115 243 K CB 0.268 32.752 32.500 -0.027 0.000 0.858 243 K HN 0.444 nan 8.250 nan 0.000 0.525 244 M N 2.346 121.937 119.600 -0.016 0.000 2.314 244 M HA 0.268 4.748 4.480 0.000 0.000 0.342 244 M C -2.245 174.055 176.300 -0.001 0.000 1.171 244 M CA -2.107 53.190 55.300 -0.007 0.000 1.098 244 M CB 0.732 33.329 32.600 -0.005 0.000 1.559 244 M HN -0.169 nan 8.290 nan 0.000 0.459 245 P HA 0.197 nan 4.420 nan 0.000 0.276 245 P C -0.115 177.190 177.300 0.009 0.000 1.244 245 P CA -0.224 62.879 63.100 0.005 0.000 0.801 245 P CB 0.711 32.413 31.700 0.004 0.000 1.006 246 A N 1.717 124.544 122.820 0.012 0.000 1.917 246 A HA -0.256 4.064 4.320 0.000 0.000 0.219 246 A C 2.258 179.854 177.584 0.020 0.000 1.182 246 A CA 2.326 54.374 52.037 0.019 0.000 0.633 246 A CB -1.903 17.110 19.000 0.022 0.000 0.819 246 A HN 0.785 nan 8.150 nan 0.000 0.448 247 C N -1.227 118.081 119.300 0.012 0.000 2.437 247 C HA 0.042 4.502 4.460 0.000 0.000 0.283 247 C C 2.038 177.032 174.990 0.007 0.000 1.424 247 C CA 0.870 59.892 59.018 0.006 0.000 1.782 247 C CB -1.490 26.247 27.740 -0.006 0.000 1.833 247 C HN 0.540 nan 8.230 nan 0.000 0.532 248 N N 1.316 120.022 118.700 0.009 0.000 2.387 248 N HA 0.209 4.949 4.740 0.000 0.000 0.176 248 N C 1.608 177.130 175.510 0.020 0.000 1.022 248 N CA 0.857 53.913 53.050 0.010 0.000 0.883 248 N CB -0.394 38.097 38.487 0.007 0.000 1.019 248 N HN 0.517 nan 8.380 nan 0.000 0.435 249 I N 1.104 121.689 120.570 0.024 0.000 2.264 249 I HA -0.252 3.919 4.170 0.000 0.000 0.248 249 I C 2.334 178.483 176.117 0.052 0.000 1.111 249 I CA 0.920 62.243 61.300 0.037 0.000 1.382 249 I CB -0.139 37.881 38.000 0.033 0.000 1.060 249 I HN 0.137 nan 8.210 nan 0.000 0.418 250 M N 0.162 119.791 119.600 0.048 0.000 2.195 250 M HA -0.231 4.249 4.480 0.000 0.000 0.260 250 M C 1.738 178.071 176.300 0.054 0.000 1.066 250 M CA 1.856 57.193 55.300 0.061 0.000 1.089 250 M CB 0.087 32.718 32.600 0.052 0.000 1.377 250 M HN 0.229 nan 8.290 nan 0.000 0.411 251 L N -0.150 121.091 121.223 0.030 0.000 2.640 251 L HA 0.240 4.580 4.340 0.000 0.000 0.230 251 L C -0.018 176.837 176.870 -0.026 0.000 1.123 251 L CA -0.555 54.289 54.840 0.008 0.000 0.900 251 L CB 0.099 42.165 42.059 0.012 0.000 1.146 251 L HN 0.183 nan 8.230 nan 0.000 0.484 252 L N 0.913 122.133 121.223 -0.006 0.000 2.513 252 L HA 0.128 4.468 4.340 0.000 0.000 0.272 252 L C 1.330 178.064 176.870 -0.226 0.000 1.187 252 L CA 0.791 55.615 54.840 -0.026 0.000 0.895 252 L CB 0.103 42.210 42.059 0.079 0.000 1.147 252 L HN 0.359 nan 8.230 nan 0.000 0.483 253 G N 2.174 110.759 108.800 -0.358 0.000 2.141 253 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 253 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 253 G C 0.316 174.898 174.900 -0.531 0.000 0.982 253 G CA -0.127 44.459 45.100 -0.856 0.000 0.662 253 G HN 0.972 nan 8.290 nan 0.000 0.527 254 A N 0.323 122.989 122.820 -0.256 0.000 2.425 254 A HA 0.601 4.921 4.320 0.000 0.000 0.249 254 A C 0.820 178.336 177.584 -0.114 0.000 1.084 254 A CA -0.003 51.948 52.037 -0.143 0.000 0.781 254 A CB 0.351 19.303 19.000 -0.081 0.000 1.019 254 A HN 0.485 nan 8.150 nan 0.000 0.490 255 Q N 1.139 120.887 119.800 -0.087 0.000 2.392 255 Q HA 0.270 4.610 4.340 0.000 0.000 0.262 255 Q C 0.656 176.623 176.000 -0.054 0.000 1.003 255 Q CA 0.025 55.788 55.803 -0.066 0.000 0.888 255 Q CB 0.368 29.073 28.738 -0.055 0.000 1.260 255 Q HN 0.892 nan 8.270 nan 0.000 0.435 267 V N 1.389 121.288 119.914 -0.026 0.000 3.503 267 V HA 0.320 4.440 4.120 0.000 0.000 0.300 267 V C 0.207 176.271 176.094 -0.050 0.000 1.099 267 V CA -0.566 61.724 62.300 -0.017 0.000 1.117 267 V CB -0.177 31.634 31.823 -0.020 0.000 1.122 267 V HN 0.719 nan 8.190 nan 0.000 0.476 268 L N 3.336 124.521 121.223 -0.063 0.000 2.290 268 L HA 0.375 4.716 4.340 0.000 0.000 0.284 268 L C -2.015 174.723 176.870 -0.220 0.000 1.078 268 L CA -1.551 53.201 54.840 -0.147 0.000 0.815 268 L CB 0.867 42.800 42.059 -0.211 0.000 1.162 268 L HN 0.508 nan 8.230 nan 0.000 0.435 269 P HA -0.056 nan 4.420 nan 0.000 0.267 269 P C -0.600 176.429 177.300 -0.451 0.000 1.200 269 P CA 0.144 62.971 63.100 -0.455 0.000 0.772 269 P CB 0.284 31.646 31.700 -0.563 0.000 0.855 270 H N -1.462 117.537 119.070 -0.117 0.000 2.756 270 H HA -0.110 4.447 4.556 0.000 0.000 0.315 270 H C -0.068 175.160 175.328 -0.167 0.000 1.210 270 H CA 1.185 57.164 56.048 -0.115 0.000 1.150 270 H CB -2.708 26.997 29.762 -0.095 0.000 1.463 270 H HN 0.588 nan 8.280 nan 0.000 0.427 271 T N -2.045 112.434 114.554 -0.124 0.000 2.881 271 T HA 0.704 5.054 4.350 0.000 0.000 0.290 271 T C 0.748 175.429 174.700 -0.030 0.000 1.000 271 T CA -0.207 61.783 62.100 -0.184 0.000 0.978 271 T CB 3.092 71.645 68.868 -0.524 0.000 0.997 271 T HN 0.469 nan 8.240 nan 0.000 0.443 272 G N 0.488 109.310 108.800 0.037 0.000 3.119 272 G HA2 0.488 4.448 3.960 0.000 0.000 0.206 272 G HA3 0.488 4.448 3.960 0.000 0.000 0.206 272 G C 0.036 175.032 174.900 0.161 0.000 1.313 272 G CA -1.109 43.994 45.100 0.005 0.000 1.010 272 G HN 0.779 nan 8.290 nan 0.000 0.578 273 Y N -0.674 119.734 120.300 0.180 0.000 2.333 273 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 273 Y C 2.721 178.725 175.900 0.173 0.000 1.144 273 Y CA 0.482 58.691 58.100 0.183 0.000 1.228 273 Y CB -0.035 38.494 38.460 0.114 0.000 0.985 273 Y HN 0.200 nan 8.280 nan 0.000 0.542 274 I N -1.176 119.565 120.570 0.286 0.000 2.252 274 I HA -0.346 3.824 4.170 0.000 0.000 0.245 274 I C 2.224 178.444 176.117 0.171 0.000 1.102 274 I CA 1.366 62.787 61.300 0.202 0.000 1.385 274 I CB -0.334 37.763 38.000 0.161 0.000 1.064 274 I HN 0.225 nan 8.210 nan 0.000 0.414 275 Y N 0.750 121.056 120.300 0.011 0.000 2.274 275 Y HA -0.256 4.294 4.550 0.000 0.000 0.290 275 Y C 2.241 178.022 175.900 -0.198 0.000 1.145 275 Y CA 1.650 59.675 58.100 -0.125 0.000 1.203 275 Y CB -0.133 38.182 38.460 -0.241 0.000 0.984 275 Y HN 0.246 nan 8.280 nan 0.000 0.533 276 H N -0.344 118.849 119.070 0.206 0.000 2.526 276 H HA 0.195 4.752 4.556 0.000 0.000 0.274 276 H C 0.881 176.248 175.328 0.065 0.000 0.999 276 H CA 0.548 56.669 56.048 0.122 0.000 1.157 276 H CB -0.248 29.629 29.762 0.191 0.000 1.407 276 H HN 0.240 nan 8.280 nan 0.000 0.568 277 S N 0.368 116.145 115.700 0.128 0.000 2.603 277 S HA 0.008 4.478 4.470 0.000 0.000 0.268 277 S C 0.912 175.536 174.600 0.040 0.000 1.317 277 S CA -0.680 57.574 58.200 0.091 0.000 1.012 277 S CB 1.554 64.811 63.200 0.096 0.000 0.926 277 S HN 0.002 nan 8.310 nan 0.000 0.539 278 D N 0.926 121.352 120.400 0.044 0.000 2.123 278 D HA -0.126 4.514 4.640 0.000 0.000 0.196 278 D C 1.618 177.936 176.300 0.030 0.000 0.992 278 D CA 1.291 55.308 54.000 0.029 0.000 0.833 278 D CB -0.373 40.451 40.800 0.041 0.000 0.954 278 D HN 0.641 nan 8.370 nan 0.000 0.455 279 I N 0.216 120.825 120.570 0.066 0.000 2.163 279 I HA -0.269 3.901 4.170 0.000 0.000 0.243 279 I C 2.052 178.207 176.117 0.064 0.000 1.085 279 I CA 1.038 62.410 61.300 0.120 0.000 1.347 279 I CB 0.144 38.251 38.000 0.178 0.000 1.044 279 I HN -0.140 nan 8.210 nan 0.000 0.408 280 V N 0.130 120.044 119.914 0.001 0.000 2.453 280 V HA -0.241 3.879 4.120 0.000 0.000 0.247 280 V C 2.245 178.192 176.094 -0.245 0.000 1.048 280 V CA 1.581 63.802 62.300 -0.131 0.000 1.049 280 V CB -0.535 31.204 31.823 -0.140 0.000 0.672 280 V HN 0.446 nan 8.190 nan 0.000 0.457 281 Q N 0.482 120.169 119.800 -0.189 0.000 2.436 281 Q HA -0.085 4.255 4.340 0.000 0.000 0.209 281 Q C 2.233 178.156 176.000 -0.128 0.000 0.965 281 Q CA 1.212 56.906 55.803 -0.182 0.000 0.910 281 Q CB -0.318 28.359 28.738 -0.102 0.000 0.980 281 Q HN 0.804 nan 8.270 nan 0.000 0.491 282 S N -1.652 113.980 115.700 -0.113 0.000 2.522 282 S HA 0.051 4.521 4.470 0.000 0.000 0.227 282 S C 0.551 175.076 174.600 -0.124 0.000 0.986 282 S CA -0.164 57.987 58.200 -0.081 0.000 0.929 282 S CB 0.006 63.189 63.200 -0.028 0.000 0.769 282 S HN 0.185 nan 8.310 nan 0.000 0.529 283 L N 2.079 123.177 121.223 -0.209 0.000 2.439 283 L HA 0.456 4.796 4.340 0.000 0.000 0.261 283 L C -2.336 174.461 176.870 -0.121 0.000 1.153 283 L CA -2.310 52.403 54.840 -0.211 0.000 0.808 283 L CB -0.047 41.813 42.059 -0.333 0.000 1.126 283 L HN -0.053 nan 8.230 nan 0.000 0.460 284 P HA 0.000 nan 4.420 nan 0.000 0.264 284 P C -2.070 175.203 177.300 -0.046 0.000 1.183 284 P CA -0.812 62.264 63.100 -0.040 0.000 0.763 284 P CB 0.008 31.701 31.700 -0.012 0.000 0.807 285 P HA -0.249 nan 4.420 nan 0.000 0.218 285 P C 0.817 178.119 177.300 0.002 0.000 1.154 285 P CA 1.674 64.767 63.100 -0.012 0.000 0.872 285 P CB -0.103 31.602 31.700 0.009 0.000 0.790 286 D N -1.415 118.983 120.400 -0.003 0.000 2.263 286 D HA -0.061 4.579 4.640 0.000 0.000 0.208 286 D C 1.606 177.891 176.300 -0.025 0.000 0.971 286 D CA 0.880 54.875 54.000 -0.008 0.000 0.867 286 D CB -0.371 40.421 40.800 -0.012 0.000 0.929 286 D HN 0.256 nan 8.370 nan 0.000 0.492 287 L N -0.239 120.968 121.223 -0.027 0.000 2.640 287 L HA 0.217 4.557 4.340 0.000 0.000 0.230 287 L C 2.084 178.936 176.870 -0.030 0.000 1.123 287 L CA -0.061 54.757 54.840 -0.037 0.000 0.900 287 L CB 0.308 42.401 42.059 0.058 0.000 1.146 287 L HN -0.170 nan 8.230 nan 0.000 0.484 288 R N 0.080 120.558 120.500 -0.037 0.000 2.090 288 R HA -0.048 4.293 4.340 0.000 0.000 0.228 288 R C 2.200 178.553 176.300 0.089 0.000 1.110 288 R CA 0.966 57.012 56.100 -0.089 0.000 0.973 288 R CB -0.113 30.002 30.300 -0.308 0.000 0.869 288 R HN 0.296 nan 8.270 nan 0.000 0.440 289 R N 0.751 121.371 120.500 0.200 0.000 2.081 289 R HA -0.139 4.201 4.340 0.000 0.000 0.235 289 R C 2.266 178.626 176.300 0.100 0.000 1.131 289 R CA 1.397 57.615 56.100 0.197 0.000 0.960 289 R CB -0.177 30.181 30.300 0.097 0.000 0.856 289 R HN 0.115 nan 8.270 nan 0.000 0.436 290 K N 0.559 120.962 120.400 0.004 0.000 2.026 290 K HA -0.127 4.193 4.320 0.000 0.000 0.208 290 K C 2.057 178.752 176.600 0.158 0.000 1.048 290 K CA 1.467 57.712 56.287 -0.071 0.000 0.929 290 K CB -0.113 32.139 32.500 -0.413 0.000 0.713 290 K HN 0.154 nan 8.250 nan 0.000 0.439 291 A N 0.852 123.833 122.820 0.267 0.000 1.933 291 A HA -0.119 4.201 4.320 0.000 0.000 0.218 291 A C 2.279 180.048 177.584 0.307 0.000 1.175 291 A CA 1.896 54.192 52.037 0.431 0.000 0.628 291 A CB -0.757 18.285 19.000 0.071 0.000 0.814 291 A HN 0.488 nan 8.150 nan 0.000 0.444 292 A N -0.647 122.292 122.820 0.199 0.000 1.930 292 A HA -0.112 4.208 4.320 0.000 0.000 0.217 292 A C 2.234 179.921 177.584 0.172 0.000 1.175 292 A CA 1.512 53.661 52.037 0.187 0.000 0.627 292 A CB -0.439 18.706 19.000 0.243 0.000 0.815 292 A HN 0.520 nan 8.150 nan 0.000 0.443 293 R N -1.064 119.531 120.500 0.160 0.000 2.073 293 R HA -0.128 4.212 4.340 0.000 0.000 0.234 293 R C 2.117 178.506 176.300 0.147 0.000 1.134 293 R CA 1.684 57.858 56.100 0.123 0.000 0.952 293 R CB -0.383 29.972 30.300 0.090 0.000 0.850 293 R HN 0.502 nan 8.270 nan 0.000 0.433 294 L N 0.252 121.609 121.223 0.223 0.000 2.056 294 L HA -0.097 4.243 4.340 0.000 0.000 0.207 294 L C 1.949 178.914 176.870 0.157 0.000 1.078 294 L CA 1.481 56.454 54.840 0.223 0.000 0.749 294 L CB -0.248 42.031 42.059 0.367 0.000 0.901 294 L HN -0.058 nan 8.230 nan 0.000 0.433 295 V N 0.216 120.243 119.914 0.189 0.000 2.427 295 V HA -0.242 3.878 4.120 0.000 0.000 0.248 295 V C 2.813 178.965 176.094 0.097 0.000 1.051 295 V CA 1.516 63.896 62.300 0.135 0.000 1.048 295 V CB -1.295 30.634 31.823 0.177 0.000 0.666 295 V HN 0.606 nan 8.190 nan 0.000 0.456 296 A N 0.121 123.004 122.820 0.105 0.000 1.902 296 A HA -0.121 4.199 4.320 0.000 0.000 0.217 296 A C 2.459 180.078 177.584 0.059 0.000 1.181 296 A CA 2.063 54.148 52.037 0.080 0.000 0.623 296 A CB -0.841 18.207 19.000 0.081 0.000 0.818 296 A HN 0.560 nan 8.150 nan 0.000 0.443 297 A N -0.271 122.587 122.820 0.063 0.000 1.883 297 A HA -0.188 4.132 4.320 0.000 0.000 0.217 297 A C 2.047 179.650 177.584 0.032 0.000 1.186 297 A CA 1.993 54.057 52.037 0.046 0.000 0.624 297 A CB -0.331 18.701 19.000 0.053 0.000 0.822 297 A HN 0.367 nan 8.150 nan 0.000 0.444 298 K N -0.766 119.652 120.400 0.030 0.000 2.243 298 K HA 0.026 4.346 4.320 0.000 0.000 0.201 298 K C 1.967 178.568 176.600 0.003 0.000 1.051 298 K CA 0.932 57.224 56.287 0.009 0.000 0.970 298 K CB -1.115 31.380 32.500 -0.007 0.000 0.755 298 K HN 0.549 nan 8.250 nan 0.000 0.465 299 C N 1.189 120.497 119.300 0.013 0.000 2.425 299 C HA -0.088 4.372 4.460 0.000 0.000 0.277 299 C C 2.720 177.711 174.990 0.001 0.000 1.280 299 C CA 1.192 60.214 59.018 0.007 0.000 1.744 299 C CB -0.823 26.932 27.740 0.025 0.000 1.989 299 C HN 0.503 nan 8.230 nan 0.000 0.491 300 T N 1.671 116.231 114.554 0.009 0.000 2.684 300 T HA -0.135 4.215 4.350 0.000 0.000 0.267 300 T C 1.687 176.388 174.700 0.001 0.000 1.036 300 T CA 1.327 63.430 62.100 0.005 0.000 1.148 300 T CB -0.304 68.571 68.868 0.012 0.000 0.863 300 T HN 0.484 nan 8.240 nan 0.000 0.436 301 L N 0.871 122.096 121.223 0.003 0.000 2.012 301 L HA -0.113 4.227 4.340 0.000 0.000 0.210 301 L C 3.121 179.987 176.870 -0.005 0.000 1.073 301 L CA 1.452 56.294 54.840 0.002 0.000 0.748 301 L CB -0.865 41.193 42.059 -0.001 0.000 0.891 301 L HN 0.248 nan 8.230 nan 0.000 0.431 302 A N -0.003 122.806 122.820 -0.018 0.000 1.972 302 A HA -0.108 4.212 4.320 0.000 0.000 0.219 302 A C 2.508 180.067 177.584 -0.042 0.000 1.169 302 A CA 1.696 53.713 52.037 -0.033 0.000 0.635 302 A CB -0.554 18.418 19.000 -0.046 0.000 0.810 302 A HN 0.425 nan 8.150 nan 0.000 0.446 303 A N -0.240 122.556 122.820 -0.041 0.000 1.897 303 A HA -0.064 4.257 4.320 0.000 0.000 0.215 303 A C 2.201 179.739 177.584 -0.076 0.000 1.181 303 A CA 1.211 53.208 52.037 -0.066 0.000 0.620 303 A CB -0.403 18.561 19.000 -0.060 0.000 0.821 303 A HN 0.529 nan 8.150 nan 0.000 0.443 304 R N -0.481 120.002 120.500 -0.027 0.000 2.094 304 R HA -0.136 4.205 4.340 0.000 0.000 0.239 304 R C 2.039 178.399 176.300 0.100 0.000 1.137 304 R CA 1.698 57.818 56.100 0.033 0.000 0.943 304 R CB -0.801 29.552 30.300 0.087 0.000 0.850 304 R HN 0.363 nan 8.270 nan 0.000 0.433 305 V N 1.749 121.703 119.914 0.067 0.000 2.287 305 V HA -0.277 3.844 4.120 0.000 0.000 0.248 305 V C 1.690 177.790 176.094 0.010 0.000 1.053 305 V CA 2.050 64.393 62.300 0.072 0.000 1.027 305 V CB -0.483 31.349 31.823 0.016 0.000 0.646 305 V HN 0.312 nan 8.190 nan 0.000 0.447 306 D N 0.355 120.710 120.400 -0.076 0.000 2.144 306 D HA -0.119 4.521 4.640 0.000 0.000 0.199 306 D C 2.396 178.497 176.300 -0.332 0.000 0.984 306 D CA 1.736 55.639 54.000 -0.161 0.000 0.834 306 D CB -0.274 40.437 40.800 -0.149 0.000 0.955 306 D HN 0.624 nan 8.370 nan 0.000 0.465 307 S N -0.332 115.151 115.700 -0.361 0.000 2.474 307 S HA -0.116 4.354 4.470 0.000 0.000 0.235 307 S C 1.442 175.504 174.600 -0.897 0.000 0.997 307 S CA 0.442 58.271 58.200 -0.618 0.000 0.949 307 S CB -0.542 62.305 63.200 -0.588 0.000 0.766 307 S HN 0.129 nan 8.310 nan 0.000 0.517 308 F N 1.242 120.989 119.950 -0.340 0.000 2.641 308 F HA 0.366 4.893 4.527 0.000 0.000 0.302 308 F C 0.422 176.103 175.800 -0.197 0.000 1.098 308 F CA -0.665 57.188 58.000 -0.244 0.000 1.318 308 F CB -0.883 38.051 39.000 -0.109 0.000 1.035 308 F HN 0.219 nan 8.300 nan 0.000 0.551 309 H N -0.696 118.382 119.070 0.013 0.000 2.741 309 H HA -0.171 4.385 4.556 0.000 0.000 0.305 309 H C 0.150 175.477 175.328 -0.003 0.000 1.169 309 H CA 0.393 56.414 56.048 -0.044 0.000 1.144 309 H CB -1.498 28.221 29.762 -0.073 0.000 1.397 309 H HN 0.249 nan 8.280 nan 0.000 0.409 310 E N 0.025 120.271 120.200 0.077 0.000 2.254 310 E HA 0.338 4.688 4.350 0.000 0.000 0.261 310 E C 0.840 177.454 176.600 0.022 0.000 1.051 310 E CA -0.162 56.271 56.400 0.056 0.000 0.902 310 E CB 1.572 31.303 29.700 0.052 0.000 1.168 310 E HN 0.200 nan 8.360 nan 0.000 0.423 311 S N 0.292 116.003 115.700 0.018 0.000 3.477 311 S HA -0.204 4.266 4.470 0.000 0.000 0.371 311 S C 1.021 175.623 174.600 0.004 0.000 0.965 311 S CA 0.775 58.982 58.200 0.012 0.000 1.239 311 S CB -1.197 62.005 63.200 0.004 0.000 0.918 311 S HN 0.583 nan 8.310 nan 0.000 0.498 312 T N 1.439 116.000 114.554 0.011 0.000 2.849 312 T HA -0.123 4.227 4.350 0.000 0.000 0.270 312 T C 1.489 176.198 174.700 0.016 0.000 1.066 312 T CA 1.514 63.615 62.100 0.002 0.000 1.130 312 T CB -0.168 68.708 68.868 0.013 0.000 0.864 312 T HN 0.841 nan 8.240 nan 0.000 0.481 313 E N -0.041 120.183 120.200 0.041 0.000 2.476 313 E HA 0.315 4.665 4.350 0.000 0.000 0.196 313 E C 1.343 178.016 176.600 0.121 0.000 1.029 313 E CA 0.487 56.935 56.400 0.079 0.000 0.896 313 E CB 0.330 30.081 29.700 0.085 0.000 1.012 313 E HN 0.467 nan 8.360 nan 0.000 0.475 314 G N 2.803 111.626 108.800 0.039 0.000 2.159 314 G HA2 -0.369 3.591 3.960 0.000 0.000 0.227 314 G HA3 -0.369 3.591 3.960 0.000 0.000 0.227 314 G C 0.922 175.842 174.900 0.034 0.000 0.986 314 G CA 0.429 45.482 45.100 -0.078 0.000 0.651 314 G HN 0.313 nan 8.290 nan 0.000 0.523 315 K N 0.412 120.887 120.400 0.124 0.000 2.034 315 K HA -0.130 4.190 4.320 0.000 0.000 0.214 315 K C 2.404 179.048 176.600 0.074 0.000 1.051 315 K CA 2.377 58.744 56.287 0.133 0.000 0.931 315 K CB -0.327 32.218 32.500 0.075 0.000 0.715 315 K HN 0.362 nan 8.250 nan 0.000 0.446 316 V N 0.684 120.606 119.914 0.013 0.000 2.295 316 V HA -0.178 3.942 4.120 0.000 0.000 0.246 316 V C 2.500 178.573 176.094 -0.035 0.000 1.049 316 V CA 2.157 64.452 62.300 -0.010 0.000 1.024 316 V CB -0.906 30.905 31.823 -0.020 0.000 0.648 316 V HN 0.673 nan 8.190 nan 0.000 0.447 317 G N -1.660 107.081 108.800 -0.099 0.000 2.421 317 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 317 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 317 G C 1.501 176.323 174.900 -0.130 0.000 1.171 317 G CA 0.931 45.935 45.100 -0.159 0.000 0.775 317 G HN 0.525 nan 8.290 nan 0.000 0.543 318 Y N 0.852 121.137 120.300 -0.025 0.000 2.128 318 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 318 Y C 3.003 178.879 175.900 -0.040 0.000 1.154 318 Y CA 1.536 59.619 58.100 -0.029 0.000 1.149 318 Y CB 0.010 38.457 38.460 -0.022 0.000 0.976 318 Y HN 0.260 nan 8.280 nan 0.000 0.505 319 E N 0.046 120.324 120.200 0.129 0.000 2.106 319 E HA -0.170 4.180 4.350 0.000 0.000 0.192 319 E C 2.123 178.723 176.600 0.000 0.000 0.984 319 E CA 0.956 57.386 56.400 0.050 0.000 0.806 319 E CB -0.192 29.529 29.700 0.034 0.000 0.750 319 E HN 0.470 nan 8.360 nan 0.000 0.458 320 L N 0.883 122.097 121.223 -0.015 0.000 2.046 320 L HA -0.204 4.136 4.340 0.000 0.000 0.208 320 L C 2.568 179.391 176.870 -0.078 0.000 1.077 320 L CA 1.203 56.015 54.840 -0.047 0.000 0.747 320 L CB -0.317 41.714 42.059 -0.046 0.000 0.896 320 L HN 0.029 nan 8.230 nan 0.000 0.432 321 K N 0.388 120.752 120.400 -0.059 0.000 2.032 321 K HA -0.212 4.108 4.320 0.000 0.000 0.209 321 K C 1.715 178.248 176.600 -0.112 0.000 1.048 321 K CA 1.803 58.041 56.287 -0.081 0.000 0.927 321 K CB -0.144 32.343 32.500 -0.022 0.000 0.712 321 K HN 0.150 nan 8.250 nan 0.000 0.441 322 D N 0.523 120.888 120.400 -0.058 0.000 2.158 322 D HA -0.197 4.443 4.640 0.000 0.000 0.197 322 D C 1.778 177.998 176.300 -0.133 0.000 0.995 322 D CA 1.160 55.114 54.000 -0.077 0.000 0.846 322 D CB -0.103 40.675 40.800 -0.037 0.000 0.941 322 D HN 0.459 nan 8.370 nan 0.000 0.456 323 E N 0.152 120.274 120.200 -0.130 0.000 2.047 323 E HA -0.116 4.235 4.350 0.000 0.000 0.191 323 E C 2.390 178.832 176.600 -0.263 0.000 0.987 323 E CA 0.381 56.691 56.400 -0.151 0.000 0.799 323 E CB -0.043 29.596 29.700 -0.103 0.000 0.752 323 E HN 0.241 nan 8.360 nan 0.000 0.449 324 I N 1.165 121.534 120.570 -0.335 0.000 2.163 324 I HA -0.286 3.884 4.170 0.000 0.000 0.243 324 I C 2.297 177.842 176.117 -0.953 0.000 1.085 324 I CA 1.474 62.407 61.300 -0.612 0.000 1.347 324 I CB -0.205 37.458 38.000 -0.562 0.000 1.044 324 I HN 0.129 nan 8.210 nan 0.000 0.408 325 E N 0.210 120.017 120.200 -0.655 0.000 2.204 325 E HA -0.176 4.174 4.350 0.000 0.000 0.194 325 E C 2.316 178.718 176.600 -0.330 0.000 0.989 325 E CA 0.648 56.745 56.400 -0.505 0.000 0.824 325 E CB 0.000 29.565 29.700 -0.225 0.000 0.756 325 E HN 0.395 nan 8.360 nan 0.000 0.477 326 R N 0.807 121.134 120.500 -0.288 0.000 2.096 326 R HA -0.087 4.253 4.340 0.000 0.000 0.235 326 R C 2.177 178.314 176.300 -0.272 0.000 1.127 326 R CA 1.066 57.041 56.100 -0.208 0.000 0.968 326 R CB -0.052 30.159 30.300 -0.149 0.000 0.861 326 R HN 0.061 nan 8.270 nan 0.000 0.440 327 K N -0.124 120.022 120.400 -0.423 0.000 2.057 327 K HA -0.084 4.236 4.320 0.000 0.000 0.206 327 K C 1.972 177.994 176.600 -0.963 0.000 1.050 327 K CA 1.092 57.011 56.287 -0.613 0.000 0.935 327 K CB -0.173 31.972 32.500 -0.591 0.000 0.715 327 K HN 0.038 nan 8.250 nan 0.000 0.439 328 F N 2.578 121.963 119.950 -0.941 0.000 2.091 328 F HA -0.241 4.286 4.527 0.000 0.000 0.299 328 F C 2.005 177.589 175.800 -0.361 0.000 1.103 328 F CA 1.217 58.788 58.000 -0.715 0.000 1.228 328 F CB -1.045 37.739 39.000 -0.360 0.000 0.984 328 F HN 0.084 nan 8.300 nan 0.000 0.477 329 D N 0.041 120.398 120.400 -0.071 0.000 2.117 329 D HA -0.144 4.496 4.640 0.000 0.000 0.197 329 D C 2.246 178.540 176.300 -0.011 0.000 0.987 329 D CA 1.190 55.175 54.000 -0.024 0.000 0.829 329 D CB -0.345 40.435 40.800 -0.034 0.000 0.961 329 D HN 0.225 nan 8.370 nan 0.000 0.460 330 K N -0.153 120.207 120.400 -0.067 0.000 2.063 330 K HA -0.135 4.185 4.320 0.000 0.000 0.208 330 K C 2.035 178.753 176.600 0.198 0.000 1.048 330 K CA 0.960 57.267 56.287 0.034 0.000 0.928 330 K CB -0.100 32.414 32.500 0.024 0.000 0.713 330 K HN 0.221 nan 8.250 nan 0.000 0.442 331 W N 0.778 122.123 121.300 0.075 0.000 2.465 331 W HA -0.010 4.650 4.660 0.000 0.000 0.268 331 W C -0.132 176.409 176.519 0.036 0.000 1.242 331 W CA 0.262 57.641 57.345 0.056 0.000 1.248 331 W CB -0.711 28.790 29.460 0.067 0.000 1.118 331 W HN 0.173 nan 8.180 nan 0.000 0.587 332 Q N -0.500 119.435 119.800 0.225 0.000 2.344 332 Q HA -0.133 4.207 4.340 0.000 0.000 0.269 332 Q C 0.046 176.118 176.000 0.120 0.000 1.142 332 Q CA 0.407 56.288 55.803 0.130 0.000 0.604 332 Q CB -0.857 27.941 28.738 0.100 0.000 0.724 332 Q HN 0.357 nan 8.270 nan 0.000 0.319 333 E N 0.000 120.246 120.200 0.077 0.000 2.725 333 E HA 0.000 4.350 4.350 0.000 0.000 0.291 333 E CA 0.000 56.422 56.400 0.037 0.000 0.976 333 E CB 0.000 29.713 29.700 0.022 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440