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 2aes_1_A DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.860 176.870 -0.017 0.000 1.165 127 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 127 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 128 P HA 0.433 nan 4.420 nan 0.000 0.277 128 P C -0.692 176.598 177.300 -0.016 0.000 1.271 128 P CA -0.512 62.580 63.100 -0.013 0.000 0.795 128 P CB 0.973 32.668 31.700 -0.009 0.000 1.101 129 A N 0.272 123.080 122.820 -0.019 0.000 2.371 129 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 129 A C 0.633 178.207 177.584 -0.016 0.000 1.089 129 A CA -0.517 51.505 52.037 -0.025 0.000 0.794 129 A CB -0.412 18.568 19.000 -0.033 0.000 1.029 129 A HN 0.687 nan 8.150 nan 0.000 0.488 130 c N 2.712 121.303 118.600 -0.014 0.000 2.705 130 c HA 0.360 4.930 4.570 -0.000 0.000 0.382 130 c C -1.470 172.622 174.090 0.003 0.000 1.322 130 c CA -0.431 55.900 56.329 0.004 0.000 2.290 130 c CB -0.505 42.019 42.510 0.023 0.000 2.650 130 c HN 0.751 nan 8.230 nan 0.000 0.695 131 P HA 0.078 nan 4.420 nan 0.000 0.272 131 P C 0.460 177.771 177.300 0.019 0.000 1.223 131 P CA 0.155 63.262 63.100 0.012 0.000 0.784 131 P CB 0.416 32.125 31.700 0.014 0.000 0.923 132 E N 1.201 121.410 120.200 0.016 0.000 2.114 132 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 132 E C -0.123 176.506 176.600 0.049 0.000 1.008 132 E CA 1.318 57.734 56.400 0.027 0.000 0.810 132 E CB 0.244 29.957 29.700 0.022 0.000 0.739 132 E HN 0.544 nan 8.360 nan 0.000 0.456 133 E N 0.422 120.641 120.200 0.031 0.000 2.187 133 E HA 0.213 4.563 4.350 -0.000 0.000 0.268 133 E C -1.245 175.358 176.600 0.005 0.000 0.896 133 E CA -0.520 55.891 56.400 0.017 0.000 0.766 133 E CB 1.926 31.627 29.700 0.002 0.000 1.142 133 E HN -0.041 nan 8.360 nan 0.000 0.408 134 S N 3.089 118.787 115.700 -0.003 0.000 2.549 134 S HA 0.086 4.556 4.470 -0.000 0.000 0.286 134 S C -1.456 173.127 174.600 -0.029 0.000 1.314 134 S CA -1.022 57.176 58.200 -0.003 0.000 1.062 134 S CB 0.456 63.656 63.200 0.001 0.000 0.865 134 S HN 0.419 nan 8.310 nan 0.000 0.498 135 P HA 0.159 nan 4.420 nan 0.000 0.261 135 P C 0.745 178.041 177.300 -0.007 0.000 1.268 135 P CA 0.195 63.289 63.100 -0.010 0.000 0.833 135 P CB 0.101 31.803 31.700 0.004 0.000 1.231 136 L N -0.940 120.279 121.223 -0.007 0.000 2.509 136 L HA 0.149 4.488 4.340 -0.000 0.000 0.222 136 L C 1.238 178.104 176.870 -0.007 0.000 1.123 136 L CA -0.054 54.785 54.840 -0.002 0.000 0.856 136 L CB -0.465 41.598 42.059 0.006 0.000 0.985 136 L HN -0.108 nan 8.230 nan 0.000 0.456 137 L N 0.853 122.058 121.223 -0.029 0.000 2.485 137 L HA 0.005 4.345 4.340 -0.000 0.000 0.275 137 L C 1.239 178.158 176.870 0.081 0.000 1.207 137 L CA -0.160 54.675 54.840 -0.009 0.000 0.855 137 L CB 0.686 42.651 42.059 -0.156 0.000 1.114 137 L HN -0.006 nan 8.230 nan 0.000 0.485 138 V N -0.883 119.097 119.914 0.109 0.000 3.528 138 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 138 V C 0.946 177.103 176.094 0.104 0.000 1.404 138 V CA 0.347 62.705 62.300 0.097 0.000 1.065 138 V CB -0.453 31.390 31.823 0.034 0.000 0.904 138 V HN 1.151 nan 8.190 nan 0.000 0.435 139 G N 1.271 110.184 108.800 0.188 0.000 2.514 139 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.265 139 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.265 139 G C -2.535 172.321 174.900 -0.072 0.000 1.150 139 G CA -0.125 44.920 45.100 -0.092 0.000 0.959 139 G HN 0.577 nan 8.290 nan 0.000 0.556 140 P HA 0.427 nan 4.420 nan 0.000 0.265 140 P C 0.010 177.273 177.300 -0.062 0.000 1.193 140 P CA 0.760 63.808 63.100 -0.086 0.000 0.765 140 P CB 0.400 32.044 31.700 -0.094 0.000 0.823 141 M N 1.965 121.525 119.600 -0.067 0.000 2.619 141 M HA 0.426 4.906 4.480 -0.000 0.000 0.297 141 M C -0.578 175.673 176.300 -0.081 0.000 1.229 141 M CA -0.900 54.363 55.300 -0.061 0.000 0.860 141 M CB 1.842 34.406 32.600 -0.060 0.000 1.741 141 M HN 0.025 nan 8.290 nan 0.000 0.462 142 L N 3.218 124.405 121.223 -0.060 0.000 2.264 142 L HA 0.503 4.842 4.340 -0.000 0.000 0.289 142 L C -0.904 175.896 176.870 -0.116 0.000 1.044 142 L CA -0.688 54.105 54.840 -0.078 0.000 0.807 142 L CB 0.628 42.665 42.059 -0.037 0.000 1.192 142 L HN 0.463 nan 8.230 nan 0.000 0.425 143 I N 3.285 123.696 120.570 -0.265 0.000 2.362 143 I HA 0.425 4.594 4.170 -0.000 0.000 0.289 143 I C -0.009 175.755 176.117 -0.589 0.000 0.994 143 I CA -0.328 60.633 61.300 -0.566 0.000 1.158 143 I CB 1.593 39.141 38.000 -0.752 0.000 1.315 143 I HN 0.671 nan 8.210 nan 0.000 0.451 144 E N 5.166 125.099 120.200 -0.445 0.000 2.293 144 E HA 0.444 4.793 4.350 -0.000 0.000 0.270 144 E C -0.953 175.383 176.600 -0.441 0.000 0.879 144 E CA -0.413 55.741 56.400 -0.410 0.000 0.756 144 E CB 2.522 32.175 29.700 -0.080 0.000 1.208 144 E HN 0.418 nan 8.360 nan 0.000 0.428 145 F N 1.475 121.345 119.950 -0.133 0.000 2.805 145 F HA 0.130 4.657 4.527 -0.001 0.000 0.317 145 F C 1.165 176.839 175.800 -0.210 0.000 1.146 145 F CA -0.545 57.165 58.000 -0.484 0.000 1.265 145 F CB 0.443 39.056 39.000 -0.644 0.000 0.992 145 F HN 0.244 nan 8.300 nan 0.000 0.511 146 N N 1.651 120.401 118.700 0.084 0.000 2.380 146 N HA 0.108 4.848 4.740 -0.000 0.000 0.255 146 N C -0.259 175.329 175.510 0.129 0.000 1.158 146 N CA -0.021 53.092 53.050 0.105 0.000 0.878 146 N CB 0.189 38.706 38.487 0.051 0.000 1.138 146 N HN 0.197 nan 8.380 nan 0.000 0.509 147 M N -1.534 118.192 119.600 0.211 0.000 2.520 147 M HA 0.638 5.118 4.480 -0.000 0.000 0.283 147 M C -3.306 173.068 176.300 0.124 0.000 1.237 147 M CA -1.587 53.789 55.300 0.127 0.000 0.885 147 M CB 1.415 34.046 32.600 0.051 0.000 1.727 147 M HN -0.269 nan 8.290 nan 0.000 0.468 148 P HA 0.455 nan 4.420 nan 0.000 0.274 148 P C -1.017 176.171 177.300 -0.187 0.000 1.231 148 P CA -0.292 62.770 63.100 -0.064 0.000 0.790 148 P CB 1.213 32.887 31.700 -0.044 0.000 0.951 149 V N 2.055 121.801 119.914 -0.280 0.000 2.540 149 V HA 0.274 4.393 4.120 -0.000 0.000 0.302 149 V C -0.280 175.698 176.094 -0.194 0.000 1.035 149 V CA -0.300 61.800 62.300 -0.333 0.000 0.873 149 V CB 1.756 33.279 31.823 -0.499 0.000 0.992 149 V HN 0.579 nan 8.190 nan 0.000 0.428 150 D N 3.609 123.926 120.400 -0.139 0.000 2.453 150 D HA 0.376 5.015 4.640 -0.000 0.000 0.238 150 D C 0.870 177.148 176.300 -0.036 0.000 1.088 150 D CA -0.360 53.596 54.000 -0.073 0.000 0.854 150 D CB 1.528 42.295 40.800 -0.054 0.000 1.076 150 D HN 0.378 nan 8.370 nan 0.000 0.533 151 L N 2.674 123.886 121.223 -0.019 0.000 2.131 151 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 151 L C 1.975 178.859 176.870 0.024 0.000 1.092 151 L CA 0.958 55.812 54.840 0.023 0.000 0.759 151 L CB -0.127 41.957 42.059 0.041 0.000 0.903 151 L HN 0.503 nan 8.230 nan 0.000 0.435 152 E N 0.157 120.362 120.200 0.008 0.000 2.077 152 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 152 E C 2.304 178.908 176.600 0.006 0.000 0.989 152 E CA 0.974 57.378 56.400 0.007 0.000 0.800 152 E CB -0.083 29.618 29.700 0.002 0.000 0.746 152 E HN 0.476 nan 8.360 nan 0.000 0.452 153 L N 0.927 122.152 121.223 0.004 0.000 2.056 153 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 153 L C 2.400 179.284 176.870 0.024 0.000 1.078 153 L CA 0.885 55.729 54.840 0.008 0.000 0.749 153 L CB -0.093 41.965 42.059 -0.001 0.000 0.901 153 L HN 0.028 nan 8.230 nan 0.000 0.433 154 V N 0.282 120.222 119.914 0.043 0.000 2.343 154 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 154 V C 2.815 178.917 176.094 0.013 0.000 1.051 154 V CA 1.666 64.007 62.300 0.070 0.000 1.036 154 V CB -0.975 30.921 31.823 0.122 0.000 0.654 154 V HN 0.573 nan 8.190 nan 0.000 0.451 155 A N -0.499 122.324 122.820 0.004 0.000 1.902 155 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 155 A C 2.295 179.861 177.584 -0.029 0.000 1.181 155 A CA 1.624 53.645 52.037 -0.026 0.000 0.623 155 A CB -0.398 18.595 19.000 -0.011 0.000 0.818 155 A HN 0.396 nan 8.150 nan 0.000 0.443 156 K N 0.009 120.401 120.400 -0.013 0.000 2.097 156 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 156 K C 1.959 178.549 176.600 -0.016 0.000 1.049 156 K CA 1.597 57.877 56.287 -0.012 0.000 0.933 156 K CB -0.437 32.060 32.500 -0.005 0.000 0.717 156 K HN 0.743 nan 8.250 nan 0.000 0.442 157 Q N 0.256 120.048 119.800 -0.014 0.000 2.435 157 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 157 Q C 0.137 176.108 176.000 -0.048 0.000 0.956 157 Q CA 0.414 56.204 55.803 -0.022 0.000 0.917 157 Q CB 0.156 28.890 28.738 -0.007 0.000 0.997 157 Q HN 0.194 nan 8.270 nan 0.000 0.497 158 N N 0.502 119.165 118.700 -0.061 0.000 2.757 158 N HA 0.144 4.884 4.740 -0.000 0.000 0.296 158 N C -2.324 173.140 175.510 -0.076 0.000 1.874 158 N CA -0.961 52.033 53.050 -0.094 0.000 0.885 158 N CB 1.320 39.714 38.487 -0.155 0.000 1.242 158 N HN 0.026 nan 8.380 nan 0.000 0.488 159 P HA -0.061 nan 4.420 nan 0.000 0.219 159 P C 0.869 178.169 177.300 0.000 0.000 1.146 159 P CA 1.125 64.213 63.100 -0.021 0.000 0.808 159 P CB 0.377 32.071 31.700 -0.011 0.000 0.779 160 N N -1.030 117.689 118.700 0.031 0.000 2.461 160 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 160 N C -0.033 175.579 175.510 0.170 0.000 1.134 160 N CA 0.324 53.446 53.050 0.120 0.000 0.878 160 N CB 0.139 38.779 38.487 0.255 0.000 0.972 160 N HN 0.076 nan 8.380 nan 0.000 0.456 161 V N 2.245 122.187 119.914 0.047 0.000 2.432 161 V HA 0.093 4.212 4.120 -0.000 0.000 0.271 161 V C 0.452 176.525 176.094 -0.036 0.000 1.046 161 V CA -0.329 61.972 62.300 0.001 0.000 0.945 161 V CB 0.697 32.407 31.823 -0.189 0.000 0.992 161 V HN 0.003 nan 8.190 nan 0.000 0.471 162 K N 3.541 123.917 120.400 -0.039 0.000 2.098 162 K HA 0.488 4.807 4.320 -0.000 0.000 0.244 162 K C 0.059 176.622 176.600 -0.062 0.000 1.014 162 K CA -0.858 55.394 56.287 -0.058 0.000 0.917 162 K CB 0.370 32.822 32.500 -0.079 0.000 1.072 162 K HN 0.559 nan 8.250 nan 0.000 0.477 163 M N 1.408 120.971 119.600 -0.063 0.000 2.243 163 M HA 0.040 4.519 4.480 -0.000 0.000 0.365 163 M C 0.882 177.135 176.300 -0.079 0.000 1.327 163 M CA 1.701 56.960 55.300 -0.068 0.000 0.918 163 M CB -0.766 31.791 32.600 -0.072 0.000 1.894 163 M HN 0.810 nan 8.290 nan 0.000 0.473 164 G N 2.664 111.412 108.800 -0.087 0.000 2.175 164 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.244 164 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.244 164 G C 1.018 175.880 174.900 -0.063 0.000 0.982 164 G CA 0.390 45.426 45.100 -0.107 0.000 0.641 164 G HN 2.183 nan 8.290 nan 0.000 0.527 165 G N -0.889 107.918 108.800 0.012 0.000 2.256 165 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.272 165 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.272 165 G C 0.095 175.043 174.900 0.079 0.000 1.076 165 G CA 0.775 45.966 45.100 0.152 0.000 0.882 165 G HN 0.841 nan 8.290 nan 0.000 0.497 166 R N -0.848 119.617 120.500 -0.057 0.000 2.532 166 R HA 0.728 5.068 4.340 -0.000 0.000 0.295 166 R C -0.894 175.272 176.300 -0.225 0.000 0.968 166 R CA -0.794 55.201 56.100 -0.175 0.000 0.916 166 R CB 1.872 32.070 30.300 -0.170 0.000 1.124 166 R HN 0.473 nan 8.270 nan 0.000 0.463 167 Y N -0.154 119.791 120.300 -0.591 0.000 2.519 167 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 167 Y C -1.858 173.836 175.900 -0.343 0.000 1.089 167 Y CA -0.643 57.170 58.100 -0.478 0.000 1.025 167 Y CB 2.090 40.223 38.460 -0.546 0.000 1.318 167 Y HN 0.748 nan 8.280 nan 0.000 0.452 168 A N 6.372 128.505 122.820 -1.145 0.000 2.520 168 A HA 0.739 5.058 4.320 -0.000 0.000 0.298 168 A C -3.143 173.850 177.584 -0.986 0.000 1.051 168 A CA -1.777 49.816 52.037 -0.740 0.000 0.690 168 A CB 1.648 20.425 19.000 -0.373 0.000 1.281 168 A HN 0.439 nan 8.150 nan 0.000 0.402 169 P HA 0.128 nan 4.420 nan 0.000 0.269 169 P C 0.248 177.439 177.300 -0.182 0.000 1.209 169 P CA -0.154 62.812 63.100 -0.222 0.000 0.776 169 P CB 0.727 32.442 31.700 0.026 0.000 0.876 170 R N 1.525 121.962 120.500 -0.105 0.000 2.280 170 R HA 0.097 4.436 4.340 -0.000 0.000 0.195 170 R C 0.268 176.544 176.300 -0.040 0.000 0.935 170 R CA 0.585 56.638 56.100 -0.079 0.000 1.033 170 R CB -0.189 30.078 30.300 -0.055 0.000 0.964 170 R HN 0.241 nan 8.270 nan 0.000 0.489 171 D N 0.791 121.181 120.400 -0.017 0.000 2.389 171 D HA 0.088 4.727 4.640 -0.000 0.000 0.206 171 D C 0.485 176.781 176.300 -0.007 0.000 1.055 171 D CA 0.490 54.486 54.000 -0.006 0.000 0.856 171 D CB 0.822 41.628 40.800 0.010 0.000 0.957 171 D HN 0.378 nan 8.370 nan 0.000 0.509 172 c N -1.665 116.928 118.600 -0.011 0.000 3.311 172 c HA 0.632 5.202 4.570 -0.000 0.000 0.325 172 c C -0.475 173.604 174.090 -0.019 0.000 1.352 172 c CA -1.089 55.233 56.329 -0.010 0.000 1.308 172 c CB 1.163 43.675 42.510 0.002 0.000 1.619 172 c HN -0.137 nan 8.230 nan 0.000 0.469 173 V N 2.582 122.483 119.914 -0.021 0.000 2.385 173 V HA 0.509 4.629 4.120 -0.000 0.000 0.269 173 V C 0.726 176.804 176.094 -0.027 0.000 1.043 173 V CA 0.446 62.730 62.300 -0.026 0.000 0.906 173 V CB 1.169 32.974 31.823 -0.030 0.000 0.995 173 V HN 1.021 nan 8.190 nan 0.000 0.467 174 S N 6.897 122.589 115.700 -0.013 0.000 2.545 174 S HA 0.384 4.854 4.470 -0.000 0.000 0.275 174 S C -0.880 173.668 174.600 -0.085 0.000 1.299 174 S CA -1.156 57.034 58.200 -0.017 0.000 1.048 174 S CB 1.241 64.487 63.200 0.078 0.000 0.938 174 S HN 0.712 nan 8.310 nan 0.000 0.496 175 P HA 0.079 nan 4.420 nan 0.000 0.245 175 P C -0.529 176.600 177.300 -0.285 0.000 1.206 175 P CA 0.308 63.236 63.100 -0.287 0.000 0.781 175 P CB -0.016 31.455 31.700 -0.381 0.000 0.994 176 H N 1.409 120.499 119.070 0.034 0.000 2.741 176 H HA 0.313 4.869 4.556 -0.000 0.000 0.282 176 H C 0.151 175.545 175.328 0.109 0.000 1.122 176 H CA -0.277 55.802 56.048 0.051 0.000 1.293 176 H CB 0.581 30.371 29.762 0.047 0.000 1.415 176 H HN 0.075 nan 8.280 nan 0.000 0.472 177 K N 3.369 123.888 120.400 0.197 0.000 2.296 177 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 177 K C -0.545 176.225 176.600 0.282 0.000 1.088 177 K CA -0.441 55.998 56.287 0.253 0.000 0.980 177 K CB 1.174 33.745 32.500 0.118 0.000 1.430 177 K HN 0.205 nan 8.250 nan 0.000 0.441 178 V N 1.937 122.049 119.914 0.331 0.000 2.398 178 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 178 V C -0.017 176.071 176.094 -0.010 0.000 1.026 178 V CA -1.063 61.308 62.300 0.119 0.000 0.868 178 V CB 1.433 33.338 31.823 0.137 0.000 0.982 178 V HN 0.712 nan 8.190 nan 0.000 0.443 179 A N 6.262 128.737 122.820 -0.575 0.000 2.271 179 A HA 0.812 5.131 4.320 -0.000 0.000 0.317 179 A C -0.474 176.934 177.584 -0.294 0.000 1.245 179 A CA -0.483 51.107 52.037 -0.745 0.000 0.857 179 A CB 0.315 18.492 19.000 -1.372 0.000 1.175 179 A HN 0.809 nan 8.150 nan 0.000 0.512 180 I N 4.321 124.889 120.570 -0.004 0.000 2.304 180 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 180 I C -0.631 175.510 176.117 0.040 0.000 1.018 180 I CA -0.422 60.900 61.300 0.036 0.000 1.260 180 I CB 0.989 39.107 38.000 0.196 0.000 1.390 180 I HN 0.407 nan 8.210 nan 0.000 0.475 181 I N 7.739 128.280 120.570 -0.049 0.000 2.339 181 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 181 I C -0.020 176.127 176.117 0.050 0.000 0.994 181 I CA -0.508 60.812 61.300 0.034 0.000 1.191 181 I CB 1.305 39.346 38.000 0.068 0.000 1.343 181 I HN 0.431 nan 8.210 nan 0.000 0.458 182 I N 8.109 128.680 120.570 0.002 0.000 2.382 182 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 182 I C -2.280 173.903 176.117 0.111 0.000 1.002 182 I CA -1.899 59.379 61.300 -0.036 0.000 1.135 182 I CB 2.348 40.173 38.000 -0.291 0.000 1.288 182 I HN 0.266 nan 8.210 nan 0.000 0.448 183 P HA 0.211 nan 4.420 nan 0.000 0.276 183 P C -1.137 176.426 177.300 0.439 0.000 1.235 183 P CA 0.118 63.384 63.100 0.277 0.000 0.772 183 P CB 0.952 32.811 31.700 0.266 0.000 0.871 184 F N 3.039 123.166 119.950 0.295 0.000 2.641 184 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 184 F C -1.084 174.895 175.800 0.299 0.000 1.105 184 F CA -0.838 57.300 58.000 0.230 0.000 0.964 184 F CB 2.268 41.312 39.000 0.074 0.000 1.294 184 F HN 0.316 nan 8.300 nan 0.000 0.442 185 R N 4.674 124.859 120.500 -0.525 0.000 3.262 185 R HA 0.184 4.524 4.340 -0.000 0.000 0.270 185 R C -0.982 174.883 176.300 -0.726 0.000 1.147 185 R CA -0.170 55.705 56.100 -0.375 0.000 1.189 185 R CB 0.806 31.155 30.300 0.081 0.000 1.271 185 R HN 0.982 nan 8.270 nan 0.000 0.447 186 N N 2.635 120.973 118.700 -0.604 0.000 2.740 186 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 186 N C -0.668 174.506 175.510 -0.560 0.000 1.062 186 N CA 0.421 53.223 53.050 -0.413 0.000 0.704 186 N CB 0.034 38.370 38.487 -0.252 0.000 0.968 186 N HN 0.537 nan 8.380 nan 0.000 0.547 187 R N 0.691 120.670 120.500 -0.869 0.000 2.698 187 R HA 0.074 4.413 4.340 -0.000 0.000 0.422 187 R C 1.031 177.330 176.300 -0.002 0.000 1.073 187 R CA -0.290 55.493 56.100 -0.529 0.000 1.054 187 R CB 0.459 30.426 30.300 -0.554 0.000 1.373 187 R HN 0.359 nan 8.270 nan 0.000 0.593 188 Q N 1.452 121.327 119.800 0.126 0.000 2.096 188 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 188 Q C 1.679 177.734 176.000 0.091 0.000 0.982 188 Q CA 1.992 57.921 55.803 0.210 0.000 0.850 188 Q CB 0.169 28.988 28.738 0.135 0.000 0.901 188 Q HN 0.439 nan 8.270 nan 0.000 0.422 189 E N -1.353 118.860 120.200 0.020 0.000 2.051 189 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 189 E C 1.873 178.599 176.600 0.209 0.000 0.991 189 E CA 1.238 57.665 56.400 0.045 0.000 0.799 189 E CB -0.155 29.564 29.700 0.030 0.000 0.748 189 E HN 0.658 nan 8.360 nan 0.000 0.449 190 H N -0.434 118.707 119.070 0.118 0.000 2.352 190 H HA -0.155 4.401 4.556 -0.001 0.000 0.299 190 H C 2.279 177.740 175.328 0.221 0.000 1.097 190 H CA 0.913 57.057 56.048 0.160 0.000 1.311 190 H CB 0.049 29.819 29.762 0.013 0.000 1.377 190 H HN 0.169 nan 8.280 nan 0.000 0.504 191 L N 1.813 123.216 121.223 0.300 0.000 2.079 191 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 191 L C 1.873 178.849 176.870 0.178 0.000 1.081 191 L CA 1.658 56.612 54.840 0.189 0.000 0.752 191 L CB -0.308 41.763 42.059 0.019 0.000 0.896 191 L HN 0.067 nan 8.230 nan 0.000 0.433 192 K N -1.402 119.055 120.400 0.095 0.000 2.057 192 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 192 K C 2.131 178.775 176.600 0.073 0.000 1.049 192 K CA 2.053 58.344 56.287 0.007 0.000 0.931 192 K CB -0.501 31.902 32.500 -0.161 0.000 0.714 192 K HN 0.370 nan 8.250 nan 0.000 0.440 193 Y N -0.655 119.794 120.300 0.248 0.000 2.224 193 Y HA -0.252 4.297 4.550 -0.000 0.000 0.289 193 Y C 2.364 178.533 175.900 0.449 0.000 1.146 193 Y CA 0.970 59.288 58.100 0.363 0.000 1.182 193 Y CB -0.271 38.439 38.460 0.418 0.000 0.983 193 Y HN 0.239 nan 8.280 nan 0.000 0.524 194 W N 0.698 122.207 121.300 0.349 0.000 2.355 194 W HA -0.226 4.433 4.660 -0.001 0.000 0.309 194 W C 1.823 178.436 176.519 0.158 0.000 1.206 194 W CA 1.863 59.348 57.345 0.234 0.000 1.284 194 W CB -0.432 29.098 29.460 0.116 0.000 1.145 194 W HN -0.046 nan 8.180 nan 0.000 0.502 195 L N -0.765 120.737 121.223 0.464 0.000 2.046 195 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 195 L C 2.430 179.411 176.870 0.184 0.000 1.077 195 L CA 1.655 56.699 54.840 0.340 0.000 0.747 195 L CB -1.429 40.864 42.059 0.390 0.000 0.896 195 L HN 0.088 nan 8.230 nan 0.000 0.432 196 Y N -0.128 120.190 120.300 0.030 0.000 2.165 196 Y HA -0.326 4.224 4.550 -0.001 0.000 0.286 196 Y C 2.302 178.064 175.900 -0.230 0.000 1.155 196 Y CA 1.657 59.678 58.100 -0.131 0.000 1.164 196 Y CB -0.443 37.864 38.460 -0.255 0.000 0.978 196 Y HN 0.058 nan 8.280 nan 0.000 0.513 197 Y N -1.722 118.502 120.300 -0.127 0.000 2.301 197 Y HA -0.117 4.432 4.550 -0.000 0.000 0.295 197 Y C 2.307 177.937 175.900 -0.451 0.000 1.119 197 Y CA 0.361 58.274 58.100 -0.311 0.000 1.162 197 Y CB -0.171 38.210 38.460 -0.132 0.000 1.046 197 Y HN 0.052 nan 8.280 nan 0.000 0.538 198 L N -0.467 120.445 121.223 -0.520 0.000 2.109 198 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 198 L C 2.251 178.769 176.870 -0.587 0.000 1.086 198 L CA 1.780 56.128 54.840 -0.820 0.000 0.760 198 L CB -1.365 39.675 42.059 -1.699 0.000 0.910 198 L HN 0.397 nan 8.230 nan 0.000 0.437 199 H N 0.035 118.889 119.070 -0.360 0.000 2.319 199 H HA -0.116 4.440 4.556 -0.001 0.000 0.297 199 H C -0.311 174.874 175.328 -0.239 0.000 1.097 199 H CA 1.834 57.763 56.048 -0.199 0.000 1.285 199 H CB -1.376 28.353 29.762 -0.056 0.000 1.368 199 H HN 0.251 nan 8.280 nan 0.000 0.495 200 P HA -0.104 nan 4.420 nan 0.000 0.217 200 P C 1.975 179.160 177.300 -0.191 0.000 1.150 200 P CA 0.805 63.802 63.100 -0.172 0.000 0.832 200 P CB 0.085 31.664 31.700 -0.201 0.000 0.787 201 V N -0.532 119.234 119.914 -0.247 0.000 2.358 201 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 201 V C 2.373 178.302 176.094 -0.274 0.000 1.047 201 V CA 1.608 63.753 62.300 -0.259 0.000 1.035 201 V CB -1.231 30.382 31.823 -0.349 0.000 0.658 201 V HN 0.066 nan 8.190 nan 0.000 0.452 202 L N -0.577 120.416 121.223 -0.384 0.000 2.141 202 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 202 L C 2.623 179.406 176.870 -0.144 0.000 1.094 202 L CA 1.509 56.093 54.840 -0.427 0.000 0.763 202 L CB -0.622 40.829 42.059 -1.012 0.000 0.908 202 L HN 0.369 nan 8.230 nan 0.000 0.437 203 Q N -0.327 119.388 119.800 -0.142 0.000 2.083 203 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 203 Q C 2.357 178.332 176.000 -0.042 0.000 0.969 203 Q CA 1.040 56.718 55.803 -0.208 0.000 0.838 203 Q CB -0.039 28.368 28.738 -0.553 0.000 0.900 203 Q HN 0.407 nan 8.270 nan 0.000 0.436 204 R N 0.624 121.081 120.500 -0.072 0.000 2.152 204 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 204 R C 1.766 178.069 176.300 0.004 0.000 1.117 204 R CA 0.978 57.061 56.100 -0.029 0.000 0.981 204 R CB -0.021 30.248 30.300 -0.052 0.000 0.870 204 R HN 0.397 nan 8.270 nan 0.000 0.451 205 Q N 0.490 120.289 119.800 -0.001 0.000 2.482 205 Q HA -0.034 4.305 4.340 -0.000 0.000 0.209 205 Q C -0.256 175.809 176.000 0.108 0.000 0.961 205 Q CA 0.096 55.914 55.803 0.026 0.000 0.945 205 Q CB 0.324 29.057 28.738 -0.007 0.000 1.012 205 Q HN 0.267 nan 8.270 nan 0.000 0.515 206 Q N 0.221 120.120 119.800 0.164 0.000 2.463 206 Q HA -0.195 4.145 4.340 -0.000 0.000 0.299 206 Q C -0.928 175.244 176.000 0.287 0.000 1.353 206 Q CA 0.318 56.264 55.803 0.239 0.000 0.828 206 Q CB -1.918 26.915 28.738 0.157 0.000 1.157 206 Q HN 0.415 nan 8.270 nan 0.000 0.436 207 L N -0.051 121.397 121.223 0.374 0.000 2.360 207 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 207 L C 0.547 177.695 176.870 0.463 0.000 1.057 207 L CA -0.784 54.300 54.840 0.408 0.000 0.803 207 L CB 0.747 43.030 42.059 0.373 0.000 1.207 207 L HN -0.022 nan 8.230 nan 0.000 0.445 208 D N 1.819 122.416 120.400 0.329 0.000 2.467 208 D HA 0.256 4.896 4.640 -0.000 0.000 0.220 208 D C -1.077 175.419 176.300 0.327 0.000 1.103 208 D CA -0.109 54.006 54.000 0.191 0.000 0.886 208 D CB 0.148 41.040 40.800 0.153 0.000 1.025 208 D HN 0.329 nan 8.370 nan 0.000 0.514 209 Y N 0.678 121.120 120.300 0.238 0.000 2.634 209 Y HA 0.858 5.407 4.550 -0.000 0.000 0.340 209 Y C -0.393 175.681 175.900 0.290 0.000 1.058 209 Y CA -1.404 56.871 58.100 0.291 0.000 1.081 209 Y CB 1.335 39.936 38.460 0.236 0.000 1.295 209 Y HN 0.199 nan 8.280 nan 0.000 0.487 210 G N 1.762 110.865 108.800 0.503 0.000 2.682 210 G HA2 0.596 4.555 3.960 -0.000 0.000 0.300 210 G HA3 0.596 4.555 3.960 -0.000 0.000 0.300 210 G C -2.039 173.014 174.900 0.255 0.000 1.391 210 G CA -0.919 44.365 45.100 0.307 0.000 0.990 210 G HN 0.531 nan 8.290 nan 0.000 0.501 211 I N 1.327 121.948 120.570 0.085 0.000 2.336 211 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 211 I C -1.035 174.918 176.117 -0.274 0.000 0.991 211 I CA -1.377 59.962 61.300 0.065 0.000 1.227 211 I CB 0.891 39.025 38.000 0.224 0.000 1.366 211 I HN 0.370 nan 8.210 nan 0.000 0.466 212 Y N 4.756 125.078 120.300 0.037 0.000 2.326 212 Y HA 0.442 4.991 4.550 -0.001 0.000 0.329 212 Y C 0.010 175.896 175.900 -0.023 0.000 0.973 212 Y CA -0.868 57.253 58.100 0.035 0.000 1.162 212 Y CB 2.000 40.463 38.460 0.005 0.000 1.147 212 Y HN 0.187 nan 8.280 nan 0.000 0.456 213 V N 5.720 125.690 119.914 0.093 0.000 2.333 213 V HA 0.292 4.412 4.120 -0.000 0.000 0.274 213 V C -0.232 175.894 176.094 0.053 0.000 1.028 213 V CA -0.655 61.612 62.300 -0.055 0.000 0.851 213 V CB 0.815 32.453 31.823 -0.309 0.000 1.000 213 V HN 0.499 nan 8.190 nan 0.000 0.456 214 I N 4.544 125.175 120.570 0.102 0.000 2.269 214 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 214 I C 0.339 176.579 176.117 0.204 0.000 1.106 214 I CA -0.292 61.084 61.300 0.127 0.000 1.248 214 I CB 0.254 38.308 38.000 0.090 0.000 1.444 214 I HN 0.561 nan 8.210 nan 0.000 0.497 215 N N 5.517 124.346 118.700 0.216 0.000 2.408 215 N HA 0.048 4.787 4.740 -0.000 0.000 0.257 215 N C -0.122 175.543 175.510 0.259 0.000 1.064 215 N CA -0.120 53.139 53.050 0.348 0.000 0.952 215 N CB 0.825 39.500 38.487 0.314 0.000 1.093 215 N HN 0.503 nan 8.380 nan 0.000 0.490 216 Q N 3.058 123.030 119.800 0.287 0.000 2.307 216 Q HA 0.374 4.714 4.340 -0.000 0.000 0.261 216 Q C -0.450 175.672 176.000 0.204 0.000 1.051 216 Q CA -0.721 55.202 55.803 0.200 0.000 0.911 216 Q CB 0.454 29.305 28.738 0.188 0.000 1.227 216 Q HN 0.741 nan 8.270 nan 0.000 0.418 217 A N 3.570 126.489 122.820 0.165 0.000 2.406 217 A HA 0.606 4.926 4.320 -0.000 0.000 0.243 217 A C 0.681 178.350 177.584 0.141 0.000 1.082 217 A CA 0.582 52.708 52.037 0.148 0.000 0.786 217 A CB -0.173 18.905 19.000 0.129 0.000 1.029 217 A HN 1.183 nan 8.150 nan 0.000 0.495 218 G N 0.250 109.123 108.800 0.121 0.000 2.782 218 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.228 218 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.228 218 G C -0.387 174.580 174.900 0.112 0.000 1.372 218 G CA 0.112 45.276 45.100 0.107 0.000 0.862 218 G HN 0.879 nan 8.290 nan 0.000 0.547 219 D N 0.558 121.015 120.400 0.096 0.000 2.720 219 D HA 0.257 4.897 4.640 -0.000 0.000 0.285 219 D C 1.206 177.563 176.300 0.096 0.000 1.359 219 D CA 0.728 54.783 54.000 0.092 0.000 0.818 219 D CB 0.470 41.308 40.800 0.063 0.000 1.108 219 D HN 0.795 nan 8.370 nan 0.000 0.474 220 T N -2.076 112.546 114.554 0.114 0.000 2.897 220 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 220 T C 0.784 175.588 174.700 0.173 0.000 0.981 220 T CA -0.756 61.405 62.100 0.102 0.000 0.973 220 T CB 1.718 70.620 68.868 0.056 0.000 1.092 220 T HN 0.036 nan 8.240 nan 0.000 0.543 221 I N 1.399 122.066 120.570 0.162 0.000 2.996 221 I HA 0.039 4.209 4.170 -0.000 0.000 0.310 221 I C -0.089 176.293 176.117 0.441 0.000 1.225 221 I CA -0.167 61.297 61.300 0.273 0.000 1.442 221 I CB -0.024 38.112 38.000 0.227 0.000 1.334 221 I HN 0.572 nan 8.210 nan 0.000 0.550 222 F N 8.491 128.588 119.950 0.246 0.000 2.518 222 F HA 0.152 4.678 4.527 -0.000 0.000 0.359 222 F C 0.536 176.464 175.800 0.214 0.000 1.118 222 F CA 0.108 58.233 58.000 0.208 0.000 1.287 222 F CB 0.280 39.362 39.000 0.137 0.000 1.132 222 F HN 0.497 nan 8.300 nan 0.000 0.587 223 N N 5.341 123.735 118.700 -0.510 0.000 2.762 223 N HA 0.137 4.877 4.740 -0.000 0.000 0.252 223 N C 0.902 176.020 175.510 -0.653 0.000 1.269 223 N CA -0.295 52.443 53.050 -0.521 0.000 0.799 223 N CB 0.389 38.417 38.487 -0.765 0.000 1.173 223 N HN 0.858 nan 8.380 nan 0.000 0.516 224 R N 2.022 122.245 120.500 -0.462 0.000 2.112 224 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 224 R C 1.549 177.742 176.300 -0.178 0.000 1.137 224 R CA 2.369 58.331 56.100 -0.231 0.000 0.944 224 R CB -0.082 30.261 30.300 0.071 0.000 0.857 224 R HN 0.442 nan 8.270 nan 0.000 0.435 225 A N 0.725 123.432 122.820 -0.188 0.000 1.930 225 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 225 A C 2.100 179.640 177.584 -0.073 0.000 1.175 225 A CA 1.625 53.590 52.037 -0.120 0.000 0.627 225 A CB -0.451 18.434 19.000 -0.191 0.000 0.815 225 A HN 0.446 nan 8.150 nan 0.000 0.443 226 K N -0.247 120.031 120.400 -0.203 0.000 2.097 226 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 226 K C 1.789 178.304 176.600 -0.141 0.000 1.050 226 K CA 1.072 57.251 56.287 -0.180 0.000 0.938 226 K CB -0.291 32.030 32.500 -0.299 0.000 0.718 226 K HN 0.483 nan 8.250 nan 0.000 0.442 227 L N 0.919 122.037 121.223 -0.175 0.000 2.046 227 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 227 L C 2.308 179.166 176.870 -0.019 0.000 1.077 227 L CA 1.016 55.782 54.840 -0.123 0.000 0.747 227 L CB -0.445 41.532 42.059 -0.137 0.000 0.896 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 L N -0.379 120.881 121.223 0.061 0.000 2.046 228 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 228 L C 2.381 179.336 176.870 0.141 0.000 1.077 228 L CA 1.037 56.004 54.840 0.211 0.000 0.747 228 L CB -0.701 41.535 42.059 0.294 0.000 0.896 228 L HN 0.369 nan 8.230 nan 0.000 0.432 229 N N -0.139 118.596 118.700 0.059 0.000 2.166 229 N HA -0.133 4.606 4.740 -0.000 0.000 0.186 229 N C 1.915 177.445 175.510 0.033 0.000 1.019 229 N CA 1.128 54.217 53.050 0.065 0.000 0.856 229 N CB -0.410 38.102 38.487 0.041 0.000 0.993 229 N HN 0.100 nan 8.380 nan 0.000 0.426 230 V N 0.939 120.775 119.914 -0.131 0.000 2.287 230 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 230 V C 2.468 178.455 176.094 -0.179 0.000 1.053 230 V CA 2.093 64.154 62.300 -0.398 0.000 1.027 230 V CB -1.313 30.159 31.823 -0.584 0.000 0.646 230 V HN 0.342 nan 8.190 nan 0.000 0.447 231 G N -0.763 108.000 108.800 -0.062 0.000 2.476 231 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 231 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 231 G C 1.568 176.415 174.900 -0.089 0.000 1.164 231 G CA 1.206 46.285 45.100 -0.035 0.000 0.768 231 G HN 0.511 nan 8.290 nan 0.000 0.560 232 F N 1.006 120.813 119.950 -0.240 0.000 2.095 232 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 232 F C 2.808 178.421 175.800 -0.312 0.000 1.104 232 F CA 2.328 60.016 58.000 -0.520 0.000 1.232 232 F CB -0.265 38.160 39.000 -0.958 0.000 0.987 232 F HN 0.244 nan 8.300 nan 0.000 0.475 233 Q N -0.180 119.598 119.800 -0.037 0.000 2.079 233 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 233 Q C 2.122 178.085 176.000 -0.061 0.000 0.974 233 Q CA 1.573 57.357 55.803 -0.031 0.000 0.840 233 Q CB -0.045 28.838 28.738 0.241 0.000 0.898 233 Q HN 0.395 nan 8.270 nan 0.000 0.430 234 E N -0.098 120.074 120.200 -0.048 0.000 2.107 234 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 234 E C 1.821 178.349 176.600 -0.119 0.000 0.982 234 E CA 0.971 57.356 56.400 -0.024 0.000 0.809 234 E CB -0.185 29.518 29.700 0.005 0.000 0.756 234 E HN 0.407 nan 8.360 nan 0.000 0.459 235 A N 1.317 123.938 122.820 -0.332 0.000 1.933 235 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 235 A C 2.328 179.919 177.584 0.012 0.000 1.175 235 A CA 0.861 52.596 52.037 -0.503 0.000 0.628 235 A CB -0.685 17.728 19.000 -0.977 0.000 0.814 235 A HN 0.180 nan 8.150 nan 0.000 0.444 236 L N -0.878 120.315 121.223 -0.050 0.000 2.191 236 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 236 L C 2.316 179.202 176.870 0.028 0.000 1.103 236 L CA 1.381 56.224 54.840 0.004 0.000 0.769 236 L CB -0.305 41.624 42.059 -0.216 0.000 0.908 236 L HN 0.386 nan 8.230 nan 0.000 0.438 237 K N -0.594 119.823 120.400 0.028 0.000 2.365 237 K HA -0.114 4.206 4.320 -0.000 0.000 0.199 237 K C 1.267 177.921 176.600 0.091 0.000 1.045 237 K CA 0.770 57.087 56.287 0.050 0.000 0.962 237 K CB 0.066 32.599 32.500 0.056 0.000 0.759 237 K HN 0.220 nan 8.250 nan 0.000 0.469 238 D N -1.066 119.430 120.400 0.159 0.000 2.201 238 D HA -0.002 4.637 4.640 -0.000 0.000 0.209 238 D C -0.307 176.113 176.300 0.200 0.000 0.961 238 D CA 0.988 55.114 54.000 0.211 0.000 0.861 238 D CB 0.333 41.361 40.800 0.380 0.000 0.997 238 D HN -0.010 nan 8.370 nan 0.000 0.486 239 Y N -0.420 119.832 120.300 -0.080 0.000 2.656 239 Y HA 0.200 4.750 4.550 -0.001 0.000 0.334 239 Y C -1.467 174.241 175.900 -0.321 0.000 1.179 239 Y CA -1.490 56.415 58.100 -0.325 0.000 1.050 239 Y CB 1.461 39.489 38.460 -0.720 0.000 1.308 239 Y HN -0.318 nan 8.280 nan 0.000 0.456 240 D N 2.200 122.113 120.400 -0.812 0.000 2.767 240 D HA 0.106 4.746 4.640 -0.000 0.000 0.231 240 D C -1.037 174.963 176.300 -0.501 0.000 1.105 240 D CA 0.327 54.001 54.000 -0.545 0.000 1.024 240 D CB -1.054 39.450 40.800 -0.493 0.000 1.123 240 D HN 0.342 nan 8.370 nan 0.000 0.470 241 Y N -0.118 120.062 120.300 -0.199 0.000 2.497 241 Y HA 0.125 4.674 4.550 -0.000 0.000 0.334 241 Y C 2.105 177.907 175.900 -0.163 0.000 1.199 241 Y CA 0.219 58.204 58.100 -0.192 0.000 1.425 241 Y CB 1.069 39.318 38.460 -0.351 0.000 1.291 241 Y HN 0.203 nan 8.280 nan 0.000 0.562 242 T N -2.373 112.188 114.554 0.012 0.000 3.091 242 T HA 0.241 4.590 4.350 -0.000 0.000 0.277 242 T C -0.311 174.448 174.700 0.098 0.000 0.996 242 T CA -0.330 61.829 62.100 0.098 0.000 0.897 242 T CB -0.374 68.537 68.868 0.071 0.000 1.109 242 T HN 0.580 nan 8.240 nan 0.000 0.534 243 c N 1.113 119.611 118.600 -0.170 0.000 2.880 243 c HA 0.825 5.394 4.570 -0.000 0.000 0.320 243 c C -2.162 171.548 174.090 -0.634 0.000 1.176 243 c CA -1.166 55.089 56.329 -0.123 0.000 1.390 243 c CB 0.284 42.802 42.510 0.013 0.000 1.846 243 c HN 0.471 nan 8.230 nan 0.000 0.478 244 F N 4.489 124.415 119.950 -0.041 0.000 2.536 244 F HA 0.565 5.092 4.527 -0.001 0.000 0.322 244 F C 0.036 175.576 175.800 -0.435 0.000 1.144 244 F CA -0.716 57.081 58.000 -0.338 0.000 0.924 244 F CB 1.965 40.666 39.000 -0.500 0.000 1.181 244 F HN 0.341 nan 8.300 nan 0.000 0.438 245 V N 4.367 124.079 119.914 -0.338 0.000 2.370 245 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 245 V C -0.632 175.251 176.094 -0.351 0.000 1.029 245 V CA -0.731 61.445 62.300 -0.208 0.000 0.870 245 V CB 1.041 32.844 31.823 -0.034 0.000 0.984 245 V HN 0.476 nan 8.190 nan 0.000 0.451 246 F N 3.265 123.296 119.950 0.136 0.000 2.388 246 F HA 0.605 5.132 4.527 -0.001 0.000 0.358 246 F C 0.486 176.328 175.800 0.070 0.000 1.122 246 F CA -0.163 57.919 58.000 0.135 0.000 1.056 246 F CB 1.883 41.017 39.000 0.224 0.000 1.155 246 F HN 0.428 nan 8.300 nan 0.000 0.461 247 S N 2.593 118.413 115.700 0.199 0.000 2.557 247 S HA 0.393 4.863 4.470 -0.000 0.000 0.291 247 S C -0.941 173.732 174.600 0.121 0.000 1.116 247 S CA -0.947 57.359 58.200 0.176 0.000 0.992 247 S CB 0.788 64.166 63.200 0.298 0.000 1.028 247 S HN 0.484 nan 8.310 nan 0.000 0.484 248 D N 2.508 122.997 120.400 0.148 0.000 2.400 248 D HA 0.037 4.676 4.640 -0.000 0.000 0.238 248 D C 1.303 177.658 176.300 0.092 0.000 1.157 248 D CA -0.092 53.988 54.000 0.134 0.000 0.889 248 D CB 1.249 42.155 40.800 0.176 0.000 1.199 248 D HN 0.304 nan 8.370 nan 0.000 0.436 249 V N 1.228 121.171 119.914 0.047 0.000 2.970 249 V HA -0.176 3.944 4.120 -0.000 0.000 0.260 249 V C 0.673 176.843 176.094 0.127 0.000 1.100 249 V CA 1.563 63.861 62.300 -0.002 0.000 1.122 249 V CB -0.305 31.574 31.823 0.093 0.000 0.721 249 V HN 0.506 nan 8.190 nan 0.000 0.483 250 D N -0.846 119.584 120.400 0.051 0.000 2.463 250 D HA 0.170 4.810 4.640 -0.000 0.000 0.224 250 D C 0.033 176.288 176.300 -0.075 0.000 1.174 250 D CA -0.034 53.852 54.000 -0.189 0.000 0.829 250 D CB -0.268 40.220 40.800 -0.519 0.000 0.993 250 D HN 0.387 nan 8.370 nan 0.000 0.497 251 L N 0.916 122.256 121.223 0.194 0.000 2.325 251 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 251 L C -0.731 176.295 176.870 0.259 0.000 1.004 251 L CA -0.902 54.071 54.840 0.221 0.000 0.823 251 L CB 1.872 44.084 42.059 0.256 0.000 1.236 251 L HN -0.064 nan 8.230 nan 0.000 0.415 252 I N 4.916 125.587 120.570 0.168 0.000 2.436 252 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 252 I C -2.263 173.870 176.117 0.028 0.000 1.010 252 I CA -2.354 58.986 61.300 0.066 0.000 1.098 252 I CB 1.926 39.963 38.000 0.061 0.000 1.266 252 I HN 0.291 nan 8.210 nan 0.000 0.434 253 P HA 0.300 nan 4.420 nan 0.000 0.275 253 P C -0.012 177.250 177.300 -0.063 0.000 1.227 253 P CA -0.367 62.747 63.100 0.023 0.000 0.781 253 P CB 1.281 33.023 31.700 0.069 0.000 0.906 254 M N 0.527 120.109 119.600 -0.030 0.000 2.428 254 M HA 0.136 4.616 4.480 -0.000 0.000 0.239 254 M C 0.602 176.869 176.300 -0.054 0.000 1.121 254 M CA 0.440 55.700 55.300 -0.067 0.000 1.019 254 M CB 0.023 32.599 32.600 -0.039 0.000 1.485 254 M HN 0.329 nan 8.290 nan 0.000 0.484 255 N N 1.044 119.731 118.700 -0.022 0.000 2.478 255 N HA 0.056 4.796 4.740 -0.000 0.000 0.291 255 N C -0.871 174.668 175.510 0.048 0.000 1.090 255 N CA -0.088 52.956 53.050 -0.010 0.000 0.911 255 N CB 1.449 39.920 38.487 -0.026 0.000 1.546 255 N HN 0.058 nan 8.380 nan 0.000 0.500 256 D N 1.549 121.992 120.400 0.073 0.000 2.378 256 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 256 D C 0.559 176.963 176.300 0.173 0.000 1.012 256 D CA 0.848 54.895 54.000 0.079 0.000 0.905 256 D CB -0.080 40.733 40.800 0.021 0.000 0.895 256 D HN 0.483 nan 8.370 nan 0.000 0.532 257 H N -0.412 118.670 119.070 0.020 0.000 2.551 257 H HA 0.148 4.703 4.556 -0.000 0.000 0.266 257 H C 0.228 175.603 175.328 0.077 0.000 0.977 257 H CA 0.085 56.159 56.048 0.044 0.000 1.163 257 H CB -0.294 29.490 29.762 0.036 0.000 1.381 257 H HN 0.047 nan 8.280 nan 0.000 0.581 258 N N 1.690 120.512 118.700 0.203 0.000 2.448 258 N HA 0.140 4.879 4.740 -0.000 0.000 0.250 258 N C -0.679 174.987 175.510 0.261 0.000 1.136 258 N CA -0.095 53.069 53.050 0.190 0.000 0.953 258 N CB -0.047 38.544 38.487 0.173 0.000 1.251 258 N HN 0.209 nan 8.380 nan 0.000 0.502 259 A N 3.700 126.668 122.820 0.246 0.000 2.524 259 A HA 0.028 4.347 4.320 -0.000 0.000 0.250 259 A C -0.396 177.357 177.584 0.283 0.000 1.078 259 A CA 0.170 52.358 52.037 0.252 0.000 0.761 259 A CB -0.283 18.873 19.000 0.260 0.000 1.012 259 A HN 0.655 nan 8.150 nan 0.000 0.500 260 Y N 2.812 123.118 120.300 0.009 0.000 2.880 260 Y HA 0.353 4.903 4.550 -0.001 0.000 0.386 260 Y C 0.787 176.674 175.900 -0.021 0.000 1.172 260 Y CA -0.200 57.904 58.100 0.006 0.000 1.770 260 Y CB -0.310 38.122 38.460 -0.047 0.000 1.809 260 Y HN 0.870 nan 8.280 nan 0.000 0.472 261 R N -2.141 118.391 120.500 0.054 0.000 2.844 261 R HA 0.717 5.057 4.340 -0.000 0.000 0.264 261 R C -1.458 174.864 176.300 0.037 0.000 1.077 261 R CA -0.794 55.268 56.100 -0.063 0.000 0.953 261 R CB -0.030 30.017 30.300 -0.420 0.000 1.272 261 R HN 0.033 nan 8.270 nan 0.000 0.447 262 c N 0.277 118.880 118.600 0.004 0.000 2.382 262 c HA 0.774 5.344 4.570 -0.000 0.000 0.363 262 c C -0.397 173.685 174.090 -0.014 0.000 1.213 262 c CA -0.167 56.260 56.329 0.163 0.000 2.363 262 c CB -0.245 42.378 42.510 0.188 0.000 2.397 262 c HN 0.540 nan 8.230 nan 0.000 0.573 263 F N -0.120 119.896 119.950 0.111 0.000 2.740 263 F HA 0.382 4.909 4.527 -0.000 0.000 0.357 263 F C 1.588 177.451 175.800 0.105 0.000 1.141 263 F CA -0.615 57.448 58.000 0.104 0.000 1.044 263 F CB 0.526 39.578 39.000 0.087 0.000 1.430 263 F HN 0.554 nan 8.300 nan 0.000 0.518 264 S N -1.066 114.811 115.700 0.295 0.000 2.474 264 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 264 S C 0.291 174.987 174.600 0.161 0.000 0.997 264 S CA 0.621 58.931 58.200 0.183 0.000 0.949 264 S CB -0.253 63.032 63.200 0.142 0.000 0.766 264 S HN 0.502 nan 8.310 nan 0.000 0.517 265 Q N 0.894 120.805 119.800 0.185 0.000 2.433 265 Q HA 0.548 4.888 4.340 -0.000 0.000 0.279 265 Q C -3.118 172.977 176.000 0.159 0.000 1.105 265 Q CA -2.541 53.334 55.803 0.120 0.000 0.815 265 Q CB 1.423 30.199 28.738 0.064 0.000 1.403 265 Q HN 0.046 nan 8.270 nan 0.000 0.435 266 P HA 0.028 nan 4.420 nan 0.000 0.264 266 P C -0.551 176.895 177.300 0.244 0.000 1.183 266 P CA 0.169 63.395 63.100 0.209 0.000 0.763 266 P CB 0.476 32.221 31.700 0.073 0.000 0.807 267 R N 2.384 123.080 120.500 0.327 0.000 2.387 267 R HA 0.366 4.705 4.340 -0.000 0.000 0.314 267 R C -0.975 175.494 176.300 0.282 0.000 0.958 267 R CA -0.668 55.554 56.100 0.203 0.000 0.846 267 R CB 0.119 30.484 30.300 0.109 0.000 1.147 267 R HN 0.464 nan 8.270 nan 0.000 0.447 268 H N 4.605 123.757 119.070 0.137 0.000 2.552 268 H HA 0.318 4.874 4.556 -0.001 0.000 0.311 268 H C 0.366 175.647 175.328 -0.078 0.000 1.071 268 H CA -0.407 55.640 56.048 -0.002 0.000 1.307 268 H CB 0.661 30.511 29.762 0.147 0.000 1.416 268 H HN 0.755 nan 8.280 nan 0.000 0.464 269 I N 2.085 122.469 120.570 -0.309 0.000 2.729 269 I HA -0.052 4.117 4.170 -0.000 0.000 0.256 269 I C 0.907 176.829 176.117 -0.325 0.000 1.115 269 I CA 0.460 61.578 61.300 -0.304 0.000 1.446 269 I CB 0.014 37.801 38.000 -0.355 0.000 1.176 269 I HN 0.544 nan 8.210 nan 0.000 0.446 270 S N 2.005 117.477 115.700 -0.380 0.000 4.183 270 S HA 0.132 4.602 4.470 -0.000 0.000 0.195 270 S C 1.100 175.543 174.600 -0.262 0.000 1.421 270 S CA -0.358 57.729 58.200 -0.188 0.000 0.920 270 S CB -0.325 62.867 63.200 -0.013 0.000 1.525 270 S HN 0.303 nan 8.310 nan 0.000 0.447 271 V N -1.419 118.336 119.914 -0.265 0.000 2.951 271 V HA 0.513 4.633 4.120 -0.000 0.000 0.255 271 V C 0.912 177.038 176.094 0.053 0.000 1.088 271 V CA 0.693 62.917 62.300 -0.126 0.000 1.109 271 V CB -0.687 31.079 31.823 -0.094 0.000 0.724 271 V HN 0.842 nan 8.190 nan 0.000 0.471 272 A N 0.964 123.825 122.820 0.069 0.000 3.030 272 A HA 0.758 5.078 4.320 -0.000 0.000 0.335 272 A C -0.263 177.391 177.584 0.116 0.000 1.089 272 A CA -0.480 51.632 52.037 0.124 0.000 0.807 272 A CB 0.119 19.210 19.000 0.153 0.000 1.099 272 A HN 0.423 nan 8.150 nan 0.000 0.474 273 M N 1.486 121.125 119.600 0.065 0.000 2.235 273 M HA 0.169 4.649 4.480 -0.000 0.000 0.351 273 M C 1.083 177.165 176.300 -0.363 0.000 1.178 273 M CA -0.510 54.749 55.300 -0.068 0.000 1.143 273 M CB 1.023 33.581 32.600 -0.071 0.000 1.530 273 M HN 0.737 nan 8.290 nan 0.000 0.461 274 D N 2.636 122.730 120.400 -0.510 0.000 2.123 274 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 274 D C 1.367 177.252 176.300 -0.693 0.000 0.992 274 D CA 1.758 55.128 54.000 -1.051 0.000 0.833 274 D CB -0.478 39.996 40.800 -0.543 0.000 0.954 274 D HN 0.722 nan 8.370 nan 0.000 0.455 275 K N -0.081 120.008 120.400 -0.519 0.000 2.360 275 K HA -0.094 4.225 4.320 -0.000 0.000 0.201 275 K C 0.962 177.232 176.600 -0.550 0.000 1.046 275 K CA 0.798 56.754 56.287 -0.551 0.000 0.945 275 K CB -0.551 31.525 32.500 -0.707 0.000 0.750 275 K HN 0.257 nan 8.250 nan 0.000 0.464 276 F N 0.865 120.641 119.950 -0.289 0.000 2.708 276 F HA 0.310 4.837 4.527 -0.001 0.000 0.300 276 F C 0.827 176.498 175.800 -0.215 0.000 1.118 276 F CA -0.306 57.554 58.000 -0.233 0.000 1.307 276 F CB 1.236 40.089 39.000 -0.245 0.000 0.986 276 F HN 0.252 nan 8.300 nan 0.000 0.522 277 G N 0.271 108.961 108.800 -0.184 0.000 2.221 277 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.265 277 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.265 277 G C 0.258 175.162 174.900 0.007 0.000 1.041 277 G CA -0.016 45.009 45.100 -0.125 0.000 0.807 277 G HN 0.486 nan 8.290 nan 0.000 0.502 278 F N -1.657 118.323 119.950 0.050 0.000 3.091 278 F HA -0.203 4.324 4.527 -0.001 0.000 0.288 278 F C 1.088 176.914 175.800 0.043 0.000 0.907 278 F CA 1.561 59.584 58.000 0.039 0.000 1.028 278 F CB -2.081 36.928 39.000 0.015 0.000 1.022 278 F HN 1.335 nan 8.300 nan 0.000 0.665 279 S N -1.839 113.942 115.700 0.135 0.000 2.656 279 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 279 S C -0.603 174.021 174.600 0.040 0.000 1.168 279 S CA -1.482 56.773 58.200 0.092 0.000 0.817 279 S CB 1.732 64.975 63.200 0.073 0.000 1.146 279 S HN 0.245 nan 8.310 nan 0.000 0.475 280 L N 2.176 123.397 121.223 -0.002 0.000 2.416 280 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 280 L C -0.981 175.719 176.870 -0.284 0.000 1.161 280 L CA -1.782 52.996 54.840 -0.102 0.000 0.845 280 L CB 0.644 42.685 42.059 -0.029 0.000 1.119 280 L HN 0.654 nan 8.230 nan 0.000 0.464 281 P HA -0.120 nan 4.420 nan 0.000 0.219 281 P C -0.752 176.424 177.300 -0.206 0.000 1.150 281 P CA 1.399 64.097 63.100 -0.670 0.000 0.814 281 P CB 0.110 30.973 31.700 -1.396 0.000 0.787 282 Y N -4.706 115.439 120.300 -0.258 0.000 2.592 282 Y HA 0.400 4.950 4.550 -0.001 0.000 0.334 282 Y C 1.060 176.906 175.900 -0.090 0.000 1.136 282 Y CA -1.290 56.721 58.100 -0.148 0.000 1.042 282 Y CB 0.289 38.659 38.460 -0.151 0.000 1.325 282 Y HN -0.281 nan 8.280 nan 0.000 0.457 283 V N -1.062 118.881 119.914 0.049 0.000 2.720 283 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 283 V C 0.885 176.930 176.094 -0.083 0.000 1.082 283 V CA 2.044 64.338 62.300 -0.009 0.000 1.101 283 V CB -0.620 31.212 31.823 0.013 0.000 0.693 283 V HN 0.932 nan 8.190 nan 0.000 0.479 284 Q N -0.923 118.794 119.800 -0.139 0.000 2.280 284 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 284 Q C 0.086 175.725 176.000 -0.601 0.000 0.890 284 Q CA -0.422 55.016 55.803 -0.610 0.000 0.947 284 Q CB 0.228 28.348 28.738 -1.029 0.000 1.081 284 Q HN 0.776 nan 8.270 nan 0.000 0.502 285 Y N 0.234 120.077 120.300 -0.762 0.000 2.544 285 Y HA -0.058 4.492 4.550 -0.000 0.000 0.330 285 Y C -0.095 175.466 175.900 -0.564 0.000 1.136 285 Y CA 0.059 57.596 58.100 -0.940 0.000 1.417 285 Y CB 0.240 37.918 38.460 -1.302 0.000 1.229 285 Y HN 0.058 nan 8.280 nan 0.000 0.532 286 F N 5.280 124.461 119.950 -1.281 0.000 2.815 286 F HA 0.492 5.018 4.527 -0.001 0.000 0.323 286 F C 0.505 175.708 175.800 -0.996 0.000 1.151 286 F CA -0.498 56.775 58.000 -1.211 0.000 1.191 286 F CB -0.078 38.614 39.000 -0.514 0.000 1.069 286 F HN 0.592 nan 8.300 nan 0.000 0.514 287 G N -0.409 107.499 108.800 -1.486 0.000 2.522 287 G HA2 0.480 4.440 3.960 -0.000 0.000 0.304 287 G HA3 0.480 4.440 3.960 -0.000 0.000 0.304 287 G C 0.696 175.463 174.900 -0.222 0.000 1.210 287 G CA 0.105 44.764 45.100 -0.734 0.000 0.960 287 G HN 0.866 nan 8.290 nan 0.000 0.497 288 G N -1.831 106.955 108.800 -0.023 0.000 4.794 288 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.275 288 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.275 288 G C -0.101 174.829 174.900 0.050 0.000 1.648 288 G CA 0.510 45.674 45.100 0.107 0.000 1.154 288 G HN 1.734 nan 8.290 nan 0.000 0.680 289 V N 1.523 121.432 119.914 -0.009 0.000 2.686 289 V HA 0.777 4.896 4.120 -0.000 0.000 0.306 289 V C 0.084 176.089 176.094 -0.148 0.000 1.065 289 V CA 0.260 62.534 62.300 -0.044 0.000 0.894 289 V CB 1.552 33.345 31.823 -0.049 0.000 1.004 289 V HN 1.803 nan 8.190 nan 0.000 0.424 290 S N 2.714 118.351 115.700 -0.104 0.000 2.638 290 S HA 0.982 5.452 4.470 -0.000 0.000 0.274 290 S C -0.854 173.809 174.600 0.104 0.000 1.157 290 S CA -0.329 57.804 58.200 -0.112 0.000 0.826 290 S CB 2.350 65.252 63.200 -0.496 0.000 1.139 290 S HN 1.807 nan 8.310 nan 0.000 0.474 291 A N 0.772 123.712 122.820 0.199 0.000 2.381 291 A HA 0.788 5.108 4.320 -0.000 0.000 0.299 291 A C -1.658 176.170 177.584 0.405 0.000 1.049 291 A CA -0.538 51.654 52.037 0.259 0.000 0.715 291 A CB 0.855 19.956 19.000 0.169 0.000 1.222 291 A HN 0.710 nan 8.150 nan 0.000 0.428 292 L N 1.815 123.335 121.223 0.495 0.000 2.386 292 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 292 L C 0.903 178.051 176.870 0.464 0.000 0.993 292 L CA -0.103 55.043 54.840 0.510 0.000 0.819 292 L CB 2.135 44.589 42.059 0.658 0.000 1.294 292 L HN 0.843 nan 8.230 nan 0.000 0.414 293 S N 1.423 117.350 115.700 0.379 0.000 2.608 293 S HA 0.203 4.673 4.470 -0.000 0.000 0.261 293 S C 1.120 175.998 174.600 0.463 0.000 1.314 293 S CA -0.247 58.168 58.200 0.358 0.000 0.992 293 S CB 0.746 64.101 63.200 0.258 0.000 0.935 293 S HN 0.704 nan 8.310 nan 0.000 0.564 294 K N 0.041 120.744 120.400 0.506 0.000 2.032 294 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 294 K C 2.265 179.091 176.600 0.377 0.000 1.048 294 K CA 1.752 58.382 56.287 0.571 0.000 0.927 294 K CB -0.352 32.458 32.500 0.517 0.000 0.712 294 K HN 0.651 nan 8.250 nan 0.000 0.441 295 Q N 0.990 120.951 119.800 0.269 0.000 2.079 295 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 295 Q C 1.892 177.985 176.000 0.154 0.000 0.974 295 Q CA 1.738 57.651 55.803 0.183 0.000 0.840 295 Q CB -0.024 28.797 28.738 0.138 0.000 0.898 295 Q HN 0.401 nan 8.270 nan 0.000 0.430 296 Q N -1.187 118.724 119.800 0.185 0.000 2.050 296 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 296 Q C 1.822 177.892 176.000 0.116 0.000 0.980 296 Q CA 1.632 57.523 55.803 0.147 0.000 0.840 296 Q CB -0.321 28.534 28.738 0.196 0.000 0.898 296 Q HN 0.404 nan 8.270 nan 0.000 0.424 297 F N 0.953 120.897 119.950 -0.010 0.000 2.095 297 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 297 F C 1.768 177.386 175.800 -0.303 0.000 1.104 297 F CA 1.321 59.180 58.000 -0.235 0.000 1.232 297 F CB -0.063 38.664 39.000 -0.455 0.000 0.987 297 F HN -0.011 nan 8.300 nan 0.000 0.475 298 L N -0.845 120.364 121.223 -0.023 0.000 2.046 298 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 298 L C 2.324 179.131 176.870 -0.106 0.000 1.077 298 L CA 1.743 56.543 54.840 -0.066 0.000 0.747 298 L CB -1.180 40.931 42.059 0.088 0.000 0.896 298 L HN 0.108 nan 8.230 nan 0.000 0.432 299 T N 0.773 115.294 114.554 -0.055 0.000 2.759 299 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 299 T C 1.572 176.210 174.700 -0.102 0.000 1.042 299 T CA 1.603 63.671 62.100 -0.053 0.000 1.140 299 T CB -0.279 68.580 68.868 -0.016 0.000 0.864 299 T HN 0.483 nan 8.240 nan 0.000 0.455 300 I N -0.781 119.687 120.570 -0.171 0.000 3.810 300 I HA 0.369 4.538 4.170 -0.000 0.000 0.322 300 I C 0.549 176.511 176.117 -0.259 0.000 1.288 300 I CA -0.179 61.010 61.300 -0.185 0.000 1.143 300 I CB -0.545 37.348 38.000 -0.178 0.000 1.012 300 I HN 0.030 nan 8.210 nan 0.000 0.423 301 N N 2.250 120.772 118.700 -0.297 0.000 2.735 301 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 301 N C 0.600 175.806 175.510 -0.507 0.000 1.083 301 N CA 0.999 53.867 53.050 -0.303 0.000 0.703 301 N CB -1.247 37.138 38.487 -0.169 0.000 1.005 301 N HN 1.017 nan 8.380 nan 0.000 0.550 302 G N -1.576 106.626 108.800 -0.997 0.000 2.575 302 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.267 302 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.267 302 G C -0.135 174.277 174.900 -0.815 0.000 1.264 302 G CA 0.200 44.235 45.100 -1.775 0.000 0.935 302 G HN 0.404 nan 8.290 nan 0.000 0.568 303 F N 2.495 122.068 119.950 -0.628 0.000 2.408 303 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 303 F C -1.268 174.383 175.800 -0.248 0.000 1.082 303 F CA -2.343 55.428 58.000 -0.382 0.000 1.032 303 F CB 0.672 39.473 39.000 -0.331 0.000 1.259 303 F HN 0.335 nan 8.300 nan 0.000 0.503 304 P HA 0.087 nan 4.420 nan 0.000 0.271 304 P C -0.316 176.994 177.300 0.016 0.000 1.218 304 P CA -0.007 63.120 63.100 0.045 0.000 0.780 304 P CB 1.039 32.829 31.700 0.150 0.000 0.901 305 N N 1.590 120.288 118.700 -0.003 0.000 2.282 305 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 305 N C 0.768 176.141 175.510 -0.229 0.000 1.099 305 N CA 0.382 53.368 53.050 -0.105 0.000 0.878 305 N CB -0.156 38.305 38.487 -0.042 0.000 0.993 305 N HN 0.526 nan 8.380 nan 0.000 0.481 306 N N -0.341 118.306 118.700 -0.089 0.000 2.279 306 N HA -0.041 4.699 4.740 -0.000 0.000 0.226 306 N C -0.864 174.515 175.510 -0.218 0.000 1.126 306 N CA -0.313 52.659 53.050 -0.130 0.000 0.846 306 N CB -0.758 37.755 38.487 0.043 0.000 1.050 306 N HN 0.020 nan 8.380 nan 0.000 0.502 307 Y N 0.787 120.893 120.300 -0.323 0.000 2.751 307 Y HA 0.308 4.858 4.550 -0.001 0.000 0.333 307 Y C -0.389 175.378 175.900 -0.222 0.000 1.122 307 Y CA -1.053 56.935 58.100 -0.186 0.000 1.367 307 Y CB -0.259 38.093 38.460 -0.180 0.000 1.242 307 Y HN 0.024 nan 8.280 nan 0.000 0.505 308 W N 2.314 123.655 121.300 0.067 0.000 2.316 308 W HA 0.530 5.189 4.660 -0.001 0.000 0.311 308 W C 0.727 177.318 176.519 0.120 0.000 1.217 308 W CA 0.285 57.677 57.345 0.079 0.000 1.199 308 W CB 0.976 30.465 29.460 0.048 0.000 1.202 308 W HN 0.802 nan 8.180 nan 0.000 0.528 309 G N 2.043 111.078 108.800 0.391 0.000 2.757 309 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.638 309 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.638 309 G C -1.213 173.894 174.900 0.346 0.000 1.344 309 G CA -1.049 44.267 45.100 0.360 0.000 0.855 309 G HN 0.741 nan 8.290 nan 0.000 0.537 310 W N 1.148 122.551 121.300 0.172 0.000 2.181 310 W HA 0.504 5.164 4.660 -0.000 0.000 0.335 310 W C 0.915 177.496 176.519 0.104 0.000 1.310 310 W CA 2.132 59.561 57.345 0.141 0.000 1.226 310 W CB 0.521 30.052 29.460 0.118 0.000 1.155 310 W HN 2.411 nan 8.180 nan 0.000 0.565 311 G N 2.848 111.125 108.800 -0.870 0.000 2.716 311 G HA2 0.359 4.319 3.960 -0.000 0.000 0.686 311 G HA3 0.359 4.319 3.960 -0.000 0.000 0.686 311 G C 0.564 175.225 174.900 -0.399 0.000 1.337 311 G CA 0.089 44.594 45.100 -0.992 0.000 0.829 311 G HN 2.138 nan 8.290 nan 0.000 0.599 312 G N 0.321 108.874 108.800 -0.412 0.000 2.347 312 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.247 312 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.247 312 G C 1.421 176.037 174.900 -0.474 0.000 1.037 312 G CA 1.502 46.456 45.100 -0.242 0.000 0.622 312 G HN 2.247 nan 8.290 nan 0.000 0.521 313 E N 2.076 121.864 120.200 -0.686 0.000 2.153 313 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 313 E C 1.785 177.982 176.600 -0.672 0.000 0.988 313 E CA 2.037 57.810 56.400 -1.045 0.000 0.811 313 E CB -0.601 28.648 29.700 -0.752 0.000 0.746 313 E HN 0.587 nan 8.360 nan 0.000 0.466 314 D N 1.196 121.310 120.400 -0.476 0.000 2.183 314 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 314 D C 1.302 177.473 176.300 -0.216 0.000 0.969 314 D CA 0.924 54.707 54.000 -0.361 0.000 0.842 314 D CB -0.527 40.062 40.800 -0.351 0.000 0.957 314 D HN 0.106 nan 8.370 nan 0.000 0.484 315 D N 0.789 121.072 120.400 -0.195 0.000 2.144 315 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 315 D C 1.679 177.945 176.300 -0.058 0.000 0.978 315 D CA 0.856 54.812 54.000 -0.073 0.000 0.833 315 D CB -0.262 40.506 40.800 -0.052 0.000 0.961 315 D HN 0.332 nan 8.370 nan 0.000 0.470 316 D N 0.700 120.979 120.400 -0.203 0.000 2.117 316 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 316 D C 2.271 178.479 176.300 -0.153 0.000 0.987 316 D CA 0.530 54.432 54.000 -0.162 0.000 0.829 316 D CB 0.085 40.660 40.800 -0.375 0.000 0.961 316 D HN 0.190 nan 8.370 nan 0.000 0.460 317 I N 0.222 120.642 120.570 -0.250 0.000 2.226 317 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 317 I C 2.393 178.376 176.117 -0.223 0.000 1.100 317 I CA 0.600 61.756 61.300 -0.240 0.000 1.374 317 I CB -0.388 37.369 38.000 -0.404 0.000 1.057 317 I HN 0.005 nan 8.210 nan 0.000 0.413 318 F N 2.396 122.147 119.950 -0.332 0.000 2.095 318 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 318 F C 2.335 177.907 175.800 -0.380 0.000 1.104 318 F CA 1.814 59.540 58.000 -0.458 0.000 1.232 318 F CB -0.396 38.402 39.000 -0.337 0.000 0.987 318 F HN 0.079 nan 8.300 nan 0.000 0.475 319 N N 0.816 119.436 118.700 -0.133 0.000 2.104 319 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 319 N C 1.923 177.215 175.510 -0.363 0.000 1.024 319 N CA 1.625 54.482 53.050 -0.321 0.000 0.853 319 N CB -0.553 37.922 38.487 -0.021 0.000 1.008 319 N HN 0.397 nan 8.380 nan 0.000 0.424 320 R N 0.619 121.035 120.500 -0.139 0.000 2.083 320 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 320 R C 2.358 178.557 176.300 -0.169 0.000 1.137 320 R CA 0.968 57.038 56.100 -0.050 0.000 0.951 320 R CB -0.583 29.676 30.300 -0.068 0.000 0.851 320 R HN 0.227 nan 8.270 nan 0.000 0.434 321 L N 0.171 121.193 121.223 -0.334 0.000 2.012 321 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 321 L C 2.486 179.111 176.870 -0.409 0.000 1.073 321 L CA 1.114 55.732 54.840 -0.371 0.000 0.748 321 L CB -0.574 41.168 42.059 -0.529 0.000 0.891 321 L HN 0.039 nan 8.230 nan 0.000 0.431 322 V N -0.549 118.982 119.914 -0.637 0.000 2.343 322 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 322 V C 2.155 178.040 176.094 -0.348 0.000 1.051 322 V CA 1.887 63.831 62.300 -0.593 0.000 1.036 322 V CB -0.595 30.728 31.823 -0.832 0.000 0.654 322 V HN 0.297 nan 8.190 nan 0.000 0.451 323 F N -0.671 119.165 119.950 -0.190 0.000 2.546 323 F HA -0.034 4.492 4.527 -0.000 0.000 0.298 323 F C 2.031 177.767 175.800 -0.108 0.000 1.120 323 F CA 0.442 58.370 58.000 -0.121 0.000 1.456 323 F CB 0.093 39.034 39.000 -0.098 0.000 1.088 323 F HN 0.013 nan 8.300 nan 0.000 0.572 324 R N 0.240 120.752 120.500 0.020 0.000 2.552 324 R HA 0.234 4.573 4.340 -0.000 0.000 0.314 324 R C 1.121 177.399 176.300 -0.037 0.000 1.041 324 R CA 0.410 56.505 56.100 -0.009 0.000 1.076 324 R CB -0.022 30.258 30.300 -0.032 0.000 1.290 324 R HN 0.260 nan 8.270 nan 0.000 0.563 325 G N 1.262 110.030 108.800 -0.053 0.000 2.143 325 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 325 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 325 G C 0.200 175.052 174.900 -0.080 0.000 0.991 325 G CA 0.489 45.555 45.100 -0.057 0.000 0.689 325 G HN 0.249 nan 8.290 nan 0.000 0.522 326 M N 0.323 119.845 119.600 -0.130 0.000 2.613 326 M HA 0.655 5.134 4.480 -0.000 0.000 0.301 326 M C 0.671 176.855 176.300 -0.194 0.000 1.205 326 M CA -0.225 54.995 55.300 -0.133 0.000 0.950 326 M CB 2.058 34.579 32.600 -0.131 0.000 1.585 326 M HN 0.534 nan 8.290 nan 0.000 0.490 327 S N 0.223 115.832 115.700 -0.151 0.000 2.632 327 S HA 0.698 5.168 4.470 -0.000 0.000 0.289 327 S C -0.874 173.648 174.600 -0.130 0.000 1.115 327 S CA -1.042 57.064 58.200 -0.157 0.000 0.889 327 S CB 1.283 64.436 63.200 -0.079 0.000 1.116 327 S HN 0.475 nan 8.310 nan 0.000 0.486 328 I N 2.442 122.951 120.570 -0.100 0.000 2.371 328 I HA 0.412 4.581 4.170 -0.000 0.000 0.290 328 I C 0.682 176.815 176.117 0.027 0.000 1.028 328 I CA -0.106 61.177 61.300 -0.028 0.000 1.345 328 I CB 1.015 39.037 38.000 0.036 0.000 1.407 328 I HN 0.834 nan 8.210 nan 0.000 0.501 329 S N 7.941 123.657 115.700 0.027 0.000 2.541 329 S HA 0.673 5.143 4.470 -0.000 0.000 0.283 329 S C -0.270 174.294 174.600 -0.059 0.000 1.196 329 S CA -0.567 57.605 58.200 -0.046 0.000 1.062 329 S CB 0.977 64.102 63.200 -0.125 0.000 1.009 329 S HN 0.631 nan 8.310 nan 0.000 0.502 330 R N 2.762 123.212 120.500 -0.083 0.000 2.668 330 R HA 0.515 4.855 4.340 -0.000 0.000 0.272 330 R C -2.683 173.558 176.300 -0.098 0.000 1.019 330 R CA -1.707 54.351 56.100 -0.069 0.000 0.894 330 R CB 1.801 32.121 30.300 0.034 0.000 1.228 330 R HN 0.539 nan 8.270 nan 0.000 0.460 331 P HA 0.091 nan 4.420 nan 0.000 0.276 331 P C -1.063 176.230 177.300 -0.012 0.000 1.261 331 P CA -0.588 62.484 63.100 -0.047 0.000 0.800 331 P CB 0.490 32.176 31.700 -0.022 0.000 1.066 332 N N -0.817 117.889 118.700 0.009 0.000 2.326 332 N HA 0.129 4.869 4.740 -0.000 0.000 0.239 332 N C 1.143 176.663 175.510 0.017 0.000 1.301 332 N CA 0.005 53.064 53.050 0.015 0.000 0.909 332 N CB -0.390 38.107 38.487 0.017 0.000 1.156 332 N HN 0.386 nan 8.380 nan 0.000 0.462 333 A N 0.153 122.988 122.820 0.024 0.000 2.019 333 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 333 A C 1.920 179.524 177.584 0.033 0.000 1.164 333 A CA 1.344 53.404 52.037 0.038 0.000 0.644 333 A CB -0.855 18.174 19.000 0.048 0.000 0.805 333 A HN 0.490 nan 8.150 nan 0.000 0.449 334 V N -0.853 119.067 119.914 0.009 0.000 2.302 334 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 334 V C 2.513 178.600 176.094 -0.011 0.000 1.036 334 V CA 1.767 64.059 62.300 -0.013 0.000 1.020 334 V CB -0.664 31.138 31.823 -0.035 0.000 0.657 334 V HN 0.338 nan 8.190 nan 0.000 0.453 335 V N 1.073 120.984 119.914 -0.005 0.000 2.490 335 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 335 V C 2.341 178.454 176.094 0.031 0.000 1.061 335 V CA 2.053 64.358 62.300 0.008 0.000 1.064 335 V CB -1.063 30.785 31.823 0.041 0.000 0.670 335 V HN 0.629 nan 8.190 nan 0.000 0.461 336 G N -0.822 107.995 108.800 0.028 0.000 3.088 336 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 336 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 336 G C 0.649 175.579 174.900 0.050 0.000 1.173 336 G CA 0.108 45.223 45.100 0.026 0.000 0.779 336 G HN 0.442 nan 8.290 nan 0.000 0.540 337 T N 1.737 116.333 114.554 0.069 0.000 2.908 337 T HA 0.350 4.700 4.350 -0.000 0.000 0.301 337 T C 0.084 174.847 174.700 0.105 0.000 1.019 337 T CA 0.746 62.920 62.100 0.124 0.000 1.152 337 T CB 0.802 69.734 68.868 0.107 0.000 0.966 337 T HN 0.050 nan 8.240 nan 0.000 0.540 338 T N 4.582 119.211 114.554 0.124 0.000 2.912 338 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 338 T C -0.220 174.538 174.700 0.096 0.000 1.052 338 T CA -0.889 61.269 62.100 0.097 0.000 0.996 338 T CB 1.610 70.534 68.868 0.094 0.000 1.070 338 T HN 0.383 nan 8.240 nan 0.000 0.465 339 R N 1.647 122.210 120.500 0.105 0.000 2.407 339 R HA 0.361 4.701 4.340 -0.000 0.000 0.303 339 R C -0.494 175.906 176.300 0.166 0.000 0.981 339 R CA -0.779 55.407 56.100 0.143 0.000 0.905 339 R CB 1.125 31.534 30.300 0.180 0.000 1.099 339 R HN 0.644 nan 8.270 nan 0.000 0.459 340 H N 4.341 123.403 119.070 -0.012 0.000 2.476 340 H HA 0.252 4.807 4.556 -0.001 0.000 0.328 340 H C -0.377 174.847 175.328 -0.174 0.000 1.073 340 H CA -0.678 55.308 56.048 -0.103 0.000 1.229 340 H CB 0.924 30.585 29.762 -0.168 0.000 1.432 340 H HN 0.505 nan 8.280 nan 0.000 0.477 341 I N 6.316 126.375 120.570 -0.851 0.000 2.494 341 I HA 0.042 4.211 4.170 -0.000 0.000 0.289 341 I C 0.830 176.552 176.117 -0.658 0.000 1.106 341 I CA 0.035 60.773 61.300 -0.937 0.000 1.369 341 I CB 0.106 37.312 38.000 -1.323 0.000 1.410 341 I HN 0.396 nan 8.210 nan 0.000 0.523 342 R N 5.709 126.036 120.500 -0.288 0.000 2.504 342 R HA 0.106 4.446 4.340 -0.000 0.000 0.291 342 R C -0.419 175.839 176.300 -0.071 0.000 0.974 342 R CA 0.301 56.312 56.100 -0.148 0.000 1.077 342 R CB 0.025 30.288 30.300 -0.061 0.000 0.926 342 R HN 0.674 nan 8.270 nan 0.000 0.407 343 H N -1.567 117.497 119.070 -0.011 0.000 2.990 343 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 343 H C -0.921 174.425 175.328 0.030 0.000 1.270 343 H CA -1.075 55.001 56.048 0.046 0.000 1.118 343 H CB 0.844 30.701 29.762 0.158 0.000 1.861 343 H HN 0.509 nan 8.280 nan 0.000 0.544 344 S N 0.158 115.962 115.700 0.173 0.000 2.730 344 S HA 0.485 4.955 4.470 -0.000 0.000 0.284 344 S C -0.026 174.679 174.600 0.175 0.000 1.153 344 S CA -1.269 56.980 58.200 0.081 0.000 0.995 344 S CB 0.882 64.102 63.200 0.033 0.000 1.058 344 S HN 0.697 nan 8.310 nan 0.000 0.552 345 R N 1.087 121.621 120.500 0.055 0.000 2.449 345 R HA 0.198 4.537 4.340 -0.000 0.000 0.296 345 R C -0.810 175.500 176.300 0.017 0.000 1.047 345 R CA 0.051 56.173 56.100 0.037 0.000 1.018 345 R CB -0.251 30.031 30.300 -0.031 0.000 0.962 345 R HN 0.636 nan 8.270 nan 0.000 0.428 346 D N 2.224 122.620 120.400 -0.006 0.000 2.339 346 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 346 D C -0.021 176.254 176.300 -0.041 0.000 1.115 346 D CA -0.093 53.864 54.000 -0.070 0.000 0.917 346 D CB 0.810 41.507 40.800 -0.171 0.000 1.192 346 D HN 0.039 nan 8.370 nan 0.000 0.428 347 K N 1.612 121.988 120.400 -0.039 0.000 2.107 347 K HA 0.236 4.556 4.320 -0.000 0.000 0.251 347 K C 0.240 176.849 176.600 0.015 0.000 1.012 347 K CA -0.568 55.716 56.287 -0.005 0.000 0.920 347 K CB 0.546 33.043 32.500 -0.004 0.000 1.033 347 K HN 0.359 nan 8.250 nan 0.000 0.478 348 K N 0.122 120.554 120.400 0.054 0.000 3.281 348 K HA -0.210 4.110 4.320 -0.000 0.000 0.295 348 K C -0.321 176.383 176.600 0.173 0.000 1.233 348 K CA 0.859 57.210 56.287 0.106 0.000 0.866 348 K CB -1.794 30.772 32.500 0.110 0.000 1.265 348 K HN 0.827 nan 8.250 nan 0.000 0.482 349 N N 0.782 119.575 118.700 0.154 0.000 2.577 349 N HA 0.027 4.767 4.740 -0.000 0.000 0.285 349 N C -0.908 174.744 175.510 0.235 0.000 1.658 349 N CA -0.176 53.018 53.050 0.240 0.000 0.865 349 N CB 0.627 39.229 38.487 0.191 0.000 1.419 349 N HN 0.009 nan 8.380 nan 0.000 0.495 350 E N 0.500 120.811 120.200 0.184 0.000 2.398 350 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 350 E C -2.261 174.479 176.600 0.234 0.000 1.046 350 E CA -1.599 54.891 56.400 0.150 0.000 0.908 350 E CB -0.086 29.678 29.700 0.107 0.000 0.963 350 E HN 0.279 nan 8.360 nan 0.000 0.431 351 P HA -0.097 nan 4.420 nan 0.000 0.260 351 P C -0.111 177.352 177.300 0.271 0.000 1.172 351 P CA 0.313 63.620 63.100 0.344 0.000 0.760 351 P CB 0.232 32.065 31.700 0.221 0.000 0.773 352 N N 5.583 124.448 118.700 0.275 0.000 2.405 352 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 352 N C -1.706 173.885 175.510 0.134 0.000 1.152 352 N CA -2.072 51.086 53.050 0.179 0.000 0.948 352 N CB 0.247 38.826 38.487 0.153 0.000 1.111 352 N HN 0.177 nan 8.380 nan 0.000 0.485 353 P HA -0.056 nan 4.420 nan 0.000 0.223 353 P C 0.271 177.668 177.300 0.161 0.000 1.151 353 P CA 1.176 64.380 63.100 0.174 0.000 0.787 353 P CB 0.269 32.053 31.700 0.140 0.000 0.788 354 Q N -0.645 119.205 119.800 0.084 0.000 2.403 354 Q HA 0.041 4.380 4.340 -0.000 0.000 0.203 354 Q C 2.037 178.028 176.000 -0.014 0.000 0.932 354 Q CA -0.033 55.799 55.803 0.049 0.000 0.945 354 Q CB -0.206 28.533 28.738 0.003 0.000 1.045 354 Q HN 0.397 nan 8.270 nan 0.000 0.511 355 R N 0.170 120.623 120.500 -0.078 0.000 2.081 355 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 355 R C 1.332 177.542 176.300 -0.150 0.000 1.131 355 R CA 1.594 57.597 56.100 -0.162 0.000 0.960 355 R CB -0.755 29.387 30.300 -0.264 0.000 0.856 355 R HN 0.139 nan 8.270 nan 0.000 0.436 356 F N 1.888 121.897 119.950 0.098 0.000 2.216 356 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 356 F C 2.446 178.293 175.800 0.078 0.000 1.085 356 F CA 1.444 59.490 58.000 0.077 0.000 1.326 356 F CB -0.418 38.616 39.000 0.055 0.000 1.027 356 F HN 0.137 nan 8.300 nan 0.000 0.497 357 D N 0.303 120.849 120.400 0.244 0.000 2.123 357 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 357 D C 2.302 178.735 176.300 0.222 0.000 0.976 357 D CA 0.869 54.996 54.000 0.212 0.000 0.831 357 D CB 0.048 40.948 40.800 0.166 0.000 0.974 357 D HN 0.240 nan 8.370 nan 0.000 0.469 358 R N 0.534 121.100 120.500 0.110 0.000 2.096 358 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 358 R C 2.624 179.058 176.300 0.223 0.000 1.127 358 R CA 1.062 57.210 56.100 0.080 0.000 0.968 358 R CB -0.398 29.729 30.300 -0.289 0.000 0.861 358 R HN 0.418 nan 8.270 nan 0.000 0.440 359 I N -2.379 118.328 120.570 0.230 0.000 2.830 359 I HA 0.023 4.193 4.170 -0.000 0.000 0.263 359 I C 1.994 178.196 176.117 0.141 0.000 1.230 359 I CA 1.189 62.613 61.300 0.206 0.000 1.480 359 I CB -0.295 37.787 38.000 0.136 0.000 1.095 359 I HN -0.100 nan 8.210 nan 0.000 0.455 360 A N 0.552 123.421 122.820 0.081 0.000 2.167 360 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 360 A C 1.296 178.711 177.584 -0.282 0.000 1.151 360 A CA 0.834 52.815 52.037 -0.093 0.000 0.735 360 A CB -0.904 17.986 19.000 -0.184 0.000 0.802 360 A HN 0.672 nan 8.150 nan 0.000 0.467 361 H N -1.937 117.188 119.070 0.091 0.000 2.581 361 H HA 0.159 4.715 4.556 -0.000 0.000 0.275 361 H C 1.563 176.914 175.328 0.040 0.000 1.126 361 H CA 0.528 56.603 56.048 0.044 0.000 1.097 361 H CB 0.299 30.073 29.762 0.020 0.000 1.626 361 H HN 0.291 nan 8.280 nan 0.000 0.565 362 T N 0.417 115.082 114.554 0.184 0.000 2.653 362 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 362 T C 1.995 176.722 174.700 0.046 0.000 1.035 362 T CA 1.743 63.951 62.100 0.180 0.000 1.154 362 T CB 0.054 69.095 68.868 0.289 0.000 0.862 362 T HN 0.407 nan 8.240 nan 0.000 0.441 363 K N 0.706 120.991 120.400 -0.192 0.000 2.074 363 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 363 K C 2.125 178.556 176.600 -0.280 0.000 1.048 363 K CA 1.866 57.772 56.287 -0.634 0.000 0.926 363 K CB -0.012 31.717 32.500 -1.286 0.000 0.713 363 K HN 0.413 nan 8.250 nan 0.000 0.444 364 E N -0.742 119.370 120.200 -0.147 0.000 2.060 364 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 364 E C 1.991 178.570 176.600 -0.035 0.000 0.974 364 E CA 1.643 57.998 56.400 -0.075 0.000 0.808 364 E CB -0.221 29.465 29.700 -0.023 0.000 0.768 364 E HN 0.489 nan 8.360 nan 0.000 0.453 365 T N 0.125 114.683 114.554 0.007 0.000 2.915 365 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 365 T C 1.982 176.687 174.700 0.010 0.000 1.071 365 T CA 1.261 63.371 62.100 0.017 0.000 1.132 365 T CB -0.410 68.488 68.868 0.050 0.000 0.878 365 T HN 0.287 nan 8.240 nan 0.000 0.479 366 M N 0.392 119.995 119.600 0.005 0.000 2.374 366 M HA 0.164 4.644 4.480 -0.000 0.000 0.264 366 M C 1.947 178.226 176.300 -0.036 0.000 1.067 366 M CA 1.325 56.618 55.300 -0.011 0.000 1.103 366 M CB -0.889 31.709 32.600 -0.002 0.000 1.402 366 M HN 0.153 nan 8.290 nan 0.000 0.444 367 L N 0.973 122.172 121.223 -0.039 0.000 2.131 367 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 367 L C 2.093 178.942 176.870 -0.034 0.000 1.092 367 L CA 1.552 56.366 54.840 -0.043 0.000 0.759 367 L CB -0.412 41.620 42.059 -0.045 0.000 0.903 367 L HN 0.663 nan 8.230 nan 0.000 0.435 368 S N -4.273 111.412 115.700 -0.025 0.000 2.787 368 S HA 0.137 4.606 4.470 -0.000 0.000 0.255 368 S C 0.093 174.687 174.600 -0.010 0.000 1.051 368 S CA -0.631 57.558 58.200 -0.018 0.000 1.124 368 S CB 0.399 63.591 63.200 -0.013 0.000 1.104 368 S HN 0.179 nan 8.310 nan 0.000 0.623 369 D N 0.557 120.950 120.400 -0.010 0.000 2.462 369 D HA 0.621 5.261 4.640 -0.000 0.000 0.245 369 D C 0.241 176.530 176.300 -0.019 0.000 1.122 369 D CA 0.306 54.307 54.000 0.001 0.000 0.864 369 D CB 1.299 42.112 40.800 0.021 0.000 1.098 369 D HN 0.434 nan 8.370 nan 0.000 0.541 370 G N 2.763 111.546 108.800 -0.029 0.000 2.591 370 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.104 370 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.104 370 G C 0.745 175.608 174.900 -0.061 0.000 1.097 370 G CA -0.317 44.739 45.100 -0.073 0.000 1.076 370 G HN 0.396 nan 8.290 nan 0.000 0.485 371 L N 1.598 122.752 121.223 -0.115 0.000 2.079 371 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 371 L C 2.570 179.443 176.870 0.004 0.000 1.081 371 L CA 2.094 56.909 54.840 -0.041 0.000 0.752 371 L CB -0.434 41.579 42.059 -0.076 0.000 0.896 371 L HN 0.692 nan 8.230 nan 0.000 0.433 372 N N -1.069 117.618 118.700 -0.021 0.000 2.515 372 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 372 N C 0.912 176.426 175.510 0.006 0.000 1.182 372 N CA 0.982 54.030 53.050 -0.003 0.000 0.879 372 N CB -0.101 38.377 38.487 -0.015 0.000 0.984 372 N HN 0.310 nan 8.380 nan 0.000 0.453 373 S N -1.622 114.086 115.700 0.013 0.000 3.009 373 S HA 0.247 4.717 4.470 -0.000 0.000 0.254 373 S C -0.177 174.450 174.600 0.046 0.000 1.004 373 S CA -0.847 57.367 58.200 0.024 0.000 1.119 373 S CB -0.461 62.752 63.200 0.021 0.000 1.075 373 S HN 0.159 nan 8.310 nan 0.000 0.618 374 L N 3.572 124.831 121.223 0.061 0.000 2.305 374 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 374 L C -0.252 176.678 176.870 0.100 0.000 1.085 374 L CA 0.751 55.658 54.840 0.112 0.000 0.813 374 L CB 1.409 43.566 42.059 0.165 0.000 1.157 374 L HN 0.450 nan 8.230 nan 0.000 0.436 375 T N 1.747 116.375 114.554 0.122 0.000 2.900 375 T HA 0.804 5.154 4.350 -0.000 0.000 0.303 375 T C -0.972 173.808 174.700 0.132 0.000 1.142 375 T CA -0.458 61.639 62.100 -0.004 0.000 1.007 375 T CB 1.614 70.475 68.868 -0.010 0.000 1.156 375 T HN 0.795 nan 8.240 nan 0.000 0.490 376 Y N -1.323 119.010 120.300 0.055 0.000 2.774 376 Y HA 0.755 5.304 4.550 -0.000 0.000 0.346 376 Y C -1.588 174.347 175.900 0.057 0.000 1.222 376 Y CA -1.287 56.850 58.100 0.062 0.000 1.088 376 Y CB 1.125 39.621 38.460 0.060 0.000 1.354 376 Y HN 0.807 nan 8.280 nan 0.000 0.455 377 Q N 1.457 121.420 119.800 0.273 0.000 2.309 377 Q HA 0.621 4.961 4.340 -0.000 0.000 0.270 377 Q C -1.970 174.173 176.000 0.238 0.000 1.023 377 Q CA -0.771 55.136 55.803 0.175 0.000 0.758 377 Q CB 2.023 30.822 28.738 0.103 0.000 1.247 377 Q HN 0.766 nan 8.270 nan 0.000 0.455 378 V N 6.858 126.920 119.914 0.248 0.000 2.479 378 V HA 0.060 4.179 4.120 -0.000 0.000 0.281 378 V C 1.067 177.240 176.094 0.132 0.000 1.031 378 V CA 0.365 62.786 62.300 0.202 0.000 1.038 378 V CB 0.534 32.477 31.823 0.199 0.000 0.981 378 V HN 0.905 nan 8.190 nan 0.000 0.478 379 L N 2.694 123.987 121.223 0.118 0.000 2.298 379 L HA 0.347 4.687 4.340 -0.000 0.000 0.209 379 L C 0.448 177.365 176.870 0.078 0.000 1.084 379 L CA 0.641 55.537 54.840 0.092 0.000 0.816 379 L CB 0.192 42.307 42.059 0.094 0.000 0.967 379 L HN 0.687 nan 8.230 nan 0.000 0.460 380 D N -1.561 118.888 120.400 0.083 0.000 2.706 380 D HA 0.345 4.984 4.640 -0.000 0.000 0.225 380 D C -1.436 174.901 176.300 0.061 0.000 1.241 380 D CA -0.200 53.837 54.000 0.063 0.000 0.784 380 D CB 2.447 43.282 40.800 0.058 0.000 1.521 380 D HN -0.318 nan 8.370 nan 0.000 0.461 381 V N 3.432 123.365 119.914 0.032 0.000 2.409 381 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 381 V C -0.627 175.431 176.094 -0.060 0.000 1.017 381 V CA -0.726 61.586 62.300 0.020 0.000 0.841 381 V CB 1.418 33.264 31.823 0.038 0.000 1.003 381 V HN 0.457 nan 8.190 nan 0.000 0.426 382 Q N 4.454 124.183 119.800 -0.118 0.000 2.307 382 Q HA 0.501 4.841 4.340 -0.000 0.000 0.262 382 Q C -0.540 175.187 176.000 -0.455 0.000 0.961 382 Q CA -0.608 54.983 55.803 -0.353 0.000 0.882 382 Q CB 2.431 30.868 28.738 -0.501 0.000 1.264 382 Q HN 0.504 nan 8.270 nan 0.000 0.446 383 R N 3.498 123.726 120.500 -0.453 0.000 2.391 383 R HA 0.293 4.632 4.340 -0.000 0.000 0.310 383 R C -0.458 175.568 176.300 -0.458 0.000 1.174 383 R CA -0.257 55.630 56.100 -0.355 0.000 1.118 383 R CB -0.167 30.010 30.300 -0.206 0.000 1.134 383 R HN 0.507 nan 8.270 nan 0.000 0.524 384 Y N 2.203 122.287 120.300 -0.360 0.000 2.334 384 Y HA 0.173 4.723 4.550 -0.000 0.000 0.325 384 Y C -0.985 174.760 175.900 -0.258 0.000 1.308 384 Y CA -2.159 55.710 58.100 -0.384 0.000 1.389 384 Y CB 0.513 38.523 38.460 -0.749 0.000 1.328 384 Y HN 0.299 nan 8.280 nan 0.000 0.532 385 P HA -0.146 nan 4.420 nan 0.000 0.216 385 P C 0.730 178.038 177.300 0.013 0.000 1.150 385 P CA 1.701 64.798 63.100 -0.005 0.000 0.837 385 P CB 0.239 31.943 31.700 0.006 0.000 0.786 386 L N -3.490 117.791 121.223 0.098 0.000 2.640 386 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 386 L C 0.055 177.259 176.870 0.557 0.000 1.123 386 L CA -0.395 54.610 54.840 0.275 0.000 0.900 386 L CB -0.146 42.120 42.059 0.344 0.000 1.146 386 L HN 0.084 nan 8.230 nan 0.000 0.484 387 Y N -4.590 115.813 120.300 0.172 0.000 2.717 387 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 387 Y C -1.004 174.925 175.900 0.048 0.000 1.187 387 Y CA -1.303 56.849 58.100 0.087 0.000 1.128 387 Y CB 0.492 38.993 38.460 0.068 0.000 1.360 387 Y HN -0.325 nan 8.280 nan 0.000 0.467 388 T N 3.147 117.691 114.554 -0.016 0.000 2.767 388 T HA 0.338 4.687 4.350 -0.000 0.000 0.284 388 T C -1.031 173.741 174.700 0.120 0.000 0.973 388 T CA -0.548 61.499 62.100 -0.088 0.000 0.996 388 T CB 1.199 69.931 68.868 -0.226 0.000 0.927 388 T HN 0.652 nan 8.240 nan 0.000 0.456 389 Q N 3.846 123.722 119.800 0.128 0.000 2.348 389 Q HA 0.514 4.854 4.340 -0.000 0.000 0.265 389 Q C -1.195 174.888 176.000 0.137 0.000 0.998 389 Q CA -0.593 55.336 55.803 0.210 0.000 0.831 389 Q CB 0.657 29.599 28.738 0.339 0.000 1.251 389 Q HN 0.644 nan 8.270 nan 0.000 0.456 390 I N 3.817 124.476 120.570 0.148 0.000 2.307 390 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 390 I C -0.299 175.892 176.117 0.123 0.000 1.021 390 I CA -0.489 60.889 61.300 0.130 0.000 1.224 390 I CB 1.747 39.828 38.000 0.135 0.000 1.376 390 I HN 0.541 nan 8.210 nan 0.000 0.470 391 T N 6.155 120.782 114.554 0.122 0.000 2.771 391 T HA 0.430 4.780 4.350 -0.000 0.000 0.291 391 T C -0.411 174.363 174.700 0.123 0.000 0.954 391 T CA -0.298 61.882 62.100 0.134 0.000 1.045 391 T CB 1.658 70.606 68.868 0.134 0.000 0.917 391 T HN 0.321 nan 8.240 nan 0.000 0.484 392 V N 3.007 122.994 119.914 0.120 0.000 2.925 392 V HA 0.503 4.622 4.120 -0.000 0.000 0.311 392 V C -1.531 174.642 176.094 0.131 0.000 1.104 392 V CA -0.986 61.388 62.300 0.122 0.000 0.954 392 V CB 2.394 34.255 31.823 0.064 0.000 1.022 392 V HN 0.832 nan 8.190 nan 0.000 0.427 393 D N 4.758 125.251 120.400 0.155 0.000 2.359 393 D HA 0.324 4.964 4.640 -0.000 0.000 0.230 393 D C 0.679 177.090 176.300 0.184 0.000 1.118 393 D CA -0.254 53.837 54.000 0.152 0.000 0.844 393 D CB 1.174 42.054 40.800 0.135 0.000 1.059 393 D HN 0.623 nan 8.370 nan 0.000 0.493 394 I N 1.140 121.816 120.570 0.178 0.000 3.904 394 I HA 0.460 4.630 4.170 -0.000 0.000 0.333 394 I C 1.076 177.372 176.117 0.299 0.000 1.361 394 I CA -0.385 61.039 61.300 0.206 0.000 1.116 394 I CB 0.008 38.070 38.000 0.103 0.000 1.028 394 I HN 0.432 nan 8.210 nan 0.000 0.398 395 G N 2.092 111.039 108.800 0.245 0.000 2.598 395 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 395 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 395 G C -0.058 174.954 174.900 0.186 0.000 1.302 395 G CA 0.154 45.379 45.100 0.208 0.000 0.903 395 G HN 0.793 nan 8.290 nan 0.000 0.575 396 T N -1.978 112.548 114.554 -0.047 0.000 2.887 396 T HA 0.733 5.082 4.350 -0.000 0.000 0.292 396 T C -3.095 171.152 174.700 -0.756 0.000 1.087 396 T CA -0.990 60.789 62.100 -0.536 0.000 1.009 396 T CB 1.999 70.679 68.868 -0.313 0.000 1.203 396 T HN 0.618 nan 8.240 nan 0.000 0.518 397 P HA 0.229 nan 4.420 nan 0.000 0.264 397 P C -0.315 176.827 177.300 -0.263 0.000 1.183 397 P CA 0.020 62.625 63.100 -0.825 0.000 0.763 397 P CB 0.363 31.539 31.700 -0.873 0.000 0.807 398 S N 0.000 115.674 115.700 -0.044 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 398 S CB 0.000 63.230 63.200 0.051 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517