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_B 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 0.000 176.863 176.870 -0.012 0.000 1.165 127 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 128 P HA 0.584 nan 4.420 nan 0.000 0.276 128 P C -0.901 176.393 177.300 -0.009 0.000 1.261 128 P CA -0.631 62.464 63.100 -0.008 0.000 0.800 128 P CB 1.069 32.766 31.700 -0.004 0.000 1.066 129 A N 0.689 123.502 122.820 -0.011 0.000 2.371 129 A HA 0.297 4.617 4.320 0.000 0.000 0.257 129 A C 0.594 178.175 177.584 -0.005 0.000 1.089 129 A CA -0.533 51.495 52.037 -0.015 0.000 0.794 129 A CB -0.359 18.627 19.000 -0.023 0.000 1.029 129 A HN 0.701 nan 8.150 nan 0.000 0.488 130 c N 3.022 121.622 118.600 0.000 0.000 2.700 130 c HA 0.360 4.930 4.570 0.000 0.000 0.397 130 c C -1.476 172.623 174.090 0.014 0.000 1.301 130 c CA -0.509 55.830 56.329 0.018 0.000 2.219 130 c CB -0.511 42.023 42.510 0.041 0.000 2.699 130 c HN 0.750 nan 8.230 nan 0.000 0.669 131 P HA 0.040 nan 4.420 nan 0.000 0.269 131 P C 0.537 177.851 177.300 0.023 0.000 1.215 131 P CA 0.252 63.362 63.100 0.017 0.000 0.780 131 P CB 0.414 32.124 31.700 0.017 0.000 0.898 132 E N 0.877 121.088 120.200 0.018 0.000 2.114 132 E HA -0.221 4.129 4.350 0.000 0.000 0.199 132 E C 0.427 177.054 176.600 0.046 0.000 1.008 132 E CA 1.249 57.665 56.400 0.027 0.000 0.810 132 E CB 0.251 29.963 29.700 0.020 0.000 0.739 132 E HN 0.566 nan 8.360 nan 0.000 0.456 133 E N 0.108 120.324 120.200 0.027 0.000 2.212 133 E HA 0.187 4.537 4.350 0.000 0.000 0.268 133 E C -1.397 175.206 176.600 0.006 0.000 0.902 133 E CA -0.524 55.883 56.400 0.012 0.000 0.779 133 E CB 1.744 31.434 29.700 -0.017 0.000 1.172 133 E HN 0.023 nan 8.360 nan 0.000 0.409 134 S N 3.782 119.484 115.700 0.003 0.000 2.549 134 S HA 0.140 4.610 4.470 0.000 0.000 0.283 134 S C -1.490 173.104 174.600 -0.009 0.000 1.320 134 S CA -1.050 57.156 58.200 0.010 0.000 1.058 134 S CB 0.782 63.993 63.200 0.018 0.000 0.882 134 S HN 0.502 nan 8.310 nan 0.000 0.498 135 P HA 0.133 nan 4.420 nan 0.000 0.255 135 P C 0.794 178.102 177.300 0.015 0.000 1.248 135 P CA 0.285 63.389 63.100 0.007 0.000 0.807 135 P CB 0.084 31.792 31.700 0.014 0.000 1.150 136 L N -0.883 120.350 121.223 0.017 0.000 2.558 136 L HA 0.142 4.482 4.340 0.000 0.000 0.225 136 L C 1.217 178.101 176.870 0.024 0.000 1.128 136 L CA -0.099 54.753 54.840 0.020 0.000 0.868 136 L CB -0.507 41.564 42.059 0.021 0.000 1.006 136 L HN -0.110 nan 8.230 nan 0.000 0.454 137 L N 0.690 121.932 121.223 0.031 0.000 2.485 137 L HA 0.004 4.344 4.340 0.000 0.000 0.275 137 L C 1.393 178.335 176.870 0.119 0.000 1.207 137 L CA -0.186 54.700 54.840 0.078 0.000 0.855 137 L CB 0.772 42.876 42.059 0.076 0.000 1.114 137 L HN -0.001 nan 8.230 nan 0.000 0.485 138 V N -0.773 119.198 119.914 0.095 0.000 3.661 138 V HA 0.499 4.619 4.120 0.000 0.000 0.271 138 V C 1.000 177.095 176.094 0.000 0.000 1.315 138 V CA 0.494 62.823 62.300 0.048 0.000 1.072 138 V CB -0.362 31.464 31.823 0.005 0.000 0.830 138 V HN 1.145 nan 8.190 nan 0.000 0.443 139 G N 1.018 109.808 108.800 -0.017 0.000 2.509 139 G HA2 -0.196 3.765 3.960 0.000 0.000 0.256 139 G HA3 -0.196 3.765 3.960 0.000 0.000 0.256 139 G C -2.623 172.179 174.900 -0.164 0.000 1.152 139 G CA -0.205 44.722 45.100 -0.289 0.000 0.951 139 G HN 0.557 nan 8.290 nan 0.000 0.559 140 P HA 0.405 nan 4.420 nan 0.000 0.264 140 P C 0.056 177.304 177.300 -0.087 0.000 1.193 140 P CA 0.821 63.853 63.100 -0.114 0.000 0.763 140 P CB 0.353 31.988 31.700 -0.110 0.000 0.810 141 M N 2.080 121.630 119.600 -0.084 0.000 2.690 141 M HA 0.429 4.909 4.480 0.000 0.000 0.302 141 M C -0.481 175.768 176.300 -0.085 0.000 1.234 141 M CA -0.984 54.273 55.300 -0.072 0.000 0.853 141 M CB 1.620 34.179 32.600 -0.068 0.000 1.748 141 M HN 0.010 nan 8.290 nan 0.000 0.469 142 L N 3.078 124.266 121.223 -0.059 0.000 2.260 142 L HA 0.469 4.809 4.340 0.000 0.000 0.289 142 L C -0.929 175.877 176.870 -0.107 0.000 1.057 142 L CA -0.571 54.226 54.840 -0.071 0.000 0.811 142 L CB 0.286 42.329 42.059 -0.027 0.000 1.184 142 L HN 0.439 nan 8.230 nan 0.000 0.429 143 I N 3.419 123.833 120.570 -0.260 0.000 2.362 143 I HA 0.436 4.607 4.170 0.000 0.000 0.289 143 I C 0.003 175.748 176.117 -0.621 0.000 0.994 143 I CA -0.320 60.641 61.300 -0.565 0.000 1.158 143 I CB 1.532 39.108 38.000 -0.707 0.000 1.315 143 I HN 0.694 nan 8.210 nan 0.000 0.451 144 E N 5.391 125.287 120.200 -0.506 0.000 2.340 144 E HA 0.463 4.813 4.350 0.000 0.000 0.273 144 E C -1.063 175.230 176.600 -0.513 0.000 0.891 144 E CA -0.476 55.617 56.400 -0.512 0.000 0.757 144 E CB 2.583 32.202 29.700 -0.135 0.000 1.231 144 E HN 0.404 nan 8.360 nan 0.000 0.439 145 F N 1.473 121.326 119.950 -0.162 0.000 2.850 145 F HA 0.152 4.679 4.527 0.000 0.000 0.329 145 F C 1.292 176.953 175.800 -0.232 0.000 1.182 145 F CA -0.490 57.205 58.000 -0.510 0.000 1.270 145 F CB 0.406 39.005 39.000 -0.667 0.000 0.979 145 F HN 0.311 nan 8.300 nan 0.000 0.506 146 N N 1.008 119.753 118.700 0.075 0.000 2.205 146 N HA 0.041 4.781 4.740 0.000 0.000 0.201 146 N C 0.226 175.816 175.510 0.134 0.000 1.128 146 N CA 0.095 53.205 53.050 0.099 0.000 0.867 146 N CB 0.327 38.841 38.487 0.046 0.000 0.996 146 N HN 0.206 nan 8.380 nan 0.000 0.503 147 M N 0.121 119.836 119.600 0.192 0.000 2.644 147 M HA 0.679 5.159 4.480 0.000 0.000 0.316 147 M C -3.015 173.364 176.300 0.132 0.000 1.200 147 M CA -1.923 53.451 55.300 0.123 0.000 0.944 147 M CB 1.067 33.695 32.600 0.047 0.000 1.691 147 M HN -0.280 nan 8.290 nan 0.000 0.471 148 P HA 0.415 nan 4.420 nan 0.000 0.274 148 P C -1.073 176.117 177.300 -0.183 0.000 1.237 148 P CA -0.350 62.718 63.100 -0.054 0.000 0.793 148 P CB 1.154 32.831 31.700 -0.039 0.000 0.977 149 V N 1.877 121.625 119.914 -0.277 0.000 2.588 149 V HA 0.254 4.374 4.120 0.000 0.000 0.304 149 V C -0.377 175.594 176.094 -0.205 0.000 1.042 149 V CA -0.342 61.750 62.300 -0.347 0.000 0.877 149 V CB 1.819 33.315 31.823 -0.545 0.000 0.996 149 V HN 0.571 nan 8.190 nan 0.000 0.425 150 D N 3.960 124.274 120.400 -0.143 0.000 2.441 150 D HA 0.357 4.997 4.640 0.000 0.000 0.231 150 D C 0.948 177.225 176.300 -0.037 0.000 1.073 150 D CA -0.356 53.599 54.000 -0.075 0.000 0.850 150 D CB 1.606 42.374 40.800 -0.053 0.000 1.062 150 D HN 0.414 nan 8.370 nan 0.000 0.524 151 L N 2.621 123.832 121.223 -0.020 0.000 2.261 151 L HA -0.146 4.195 4.340 0.000 0.000 0.216 151 L C 1.926 178.813 176.870 0.028 0.000 1.114 151 L CA 1.006 55.861 54.840 0.025 0.000 0.777 151 L CB -0.060 42.027 42.059 0.046 0.000 0.910 151 L HN 0.483 nan 8.230 nan 0.000 0.440 152 E N -0.309 119.898 120.200 0.011 0.000 2.107 152 E HA -0.190 4.161 4.350 0.000 0.000 0.191 152 E C 2.176 178.782 176.600 0.011 0.000 0.982 152 E CA 0.617 57.023 56.400 0.011 0.000 0.809 152 E CB 0.073 29.776 29.700 0.005 0.000 0.756 152 E HN 0.269 nan 8.360 nan 0.000 0.459 153 L N 0.738 121.967 121.223 0.009 0.000 2.109 153 L HA -0.099 4.242 4.340 0.000 0.000 0.207 153 L C 2.268 179.158 176.870 0.034 0.000 1.086 153 L CA 1.172 56.021 54.840 0.015 0.000 0.760 153 L CB -0.524 41.540 42.059 0.007 0.000 0.910 153 L HN 0.055 nan 8.230 nan 0.000 0.437 154 V N 0.014 119.959 119.914 0.052 0.000 2.427 154 V HA -0.228 3.892 4.120 0.000 0.000 0.248 154 V C 2.820 178.927 176.094 0.021 0.000 1.051 154 V CA 1.415 63.763 62.300 0.080 0.000 1.048 154 V CB -0.955 30.946 31.823 0.131 0.000 0.666 154 V HN 0.486 nan 8.190 nan 0.000 0.456 155 A N -0.191 122.635 122.820 0.010 0.000 1.898 155 A HA -0.213 4.108 4.320 0.000 0.000 0.216 155 A C 2.272 179.845 177.584 -0.019 0.000 1.181 155 A CA 1.767 53.792 52.037 -0.020 0.000 0.620 155 A CB -0.403 18.593 19.000 -0.007 0.000 0.819 155 A HN 0.536 nan 8.150 nan 0.000 0.442 156 K N -0.372 120.025 120.400 -0.004 0.000 2.211 156 K HA -0.125 4.196 4.320 0.000 0.000 0.203 156 K C 1.872 178.468 176.600 -0.007 0.000 1.050 156 K CA 1.382 57.667 56.287 -0.005 0.000 0.945 156 K CB -0.119 32.382 32.500 0.001 0.000 0.732 156 K HN 0.635 nan 8.250 nan 0.000 0.451 157 Q N 0.060 119.857 119.800 -0.006 0.000 2.425 157 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 157 Q C 0.085 176.063 176.000 -0.036 0.000 0.933 157 Q CA 0.360 56.155 55.803 -0.014 0.000 0.939 157 Q CB 0.379 29.115 28.738 -0.002 0.000 1.044 157 Q HN 0.210 nan 8.270 nan 0.000 0.513 158 N N 1.020 119.694 118.700 -0.044 0.000 2.723 158 N HA 0.114 4.854 4.740 0.000 0.000 0.290 158 N C -2.186 173.295 175.510 -0.047 0.000 1.882 158 N CA -0.823 52.188 53.050 -0.065 0.000 0.851 158 N CB 1.217 39.633 38.487 -0.119 0.000 1.234 158 N HN 0.102 nan 8.380 nan 0.000 0.491 159 P HA -0.099 nan 4.420 nan 0.000 0.219 159 P C 0.629 177.938 177.300 0.015 0.000 1.146 159 P CA 1.151 64.248 63.100 -0.006 0.000 0.808 159 P CB 0.476 32.176 31.700 -0.000 0.000 0.779 160 N N -0.304 118.428 118.700 0.054 0.000 2.463 160 N HA 0.009 4.749 4.740 0.000 0.000 0.181 160 N C 0.385 175.996 175.510 0.168 0.000 1.078 160 N CA 0.252 53.379 53.050 0.129 0.000 0.902 160 N CB -0.115 38.530 38.487 0.263 0.000 0.970 160 N HN 0.097 nan 8.380 nan 0.000 0.451 161 V N 2.251 122.215 119.914 0.083 0.000 2.470 161 V HA 0.047 4.167 4.120 0.000 0.000 0.276 161 V C 0.529 176.609 176.094 -0.023 0.000 1.040 161 V CA -0.163 62.156 62.300 0.032 0.000 1.008 161 V CB 0.508 32.246 31.823 -0.141 0.000 0.990 161 V HN 0.029 nan 8.190 nan 0.000 0.477 162 K N 3.575 123.953 120.400 -0.037 0.000 2.090 162 K HA 0.496 4.816 4.320 0.000 0.000 0.250 162 K C 0.042 176.603 176.600 -0.065 0.000 1.004 162 K CA -0.872 55.379 56.287 -0.061 0.000 0.919 162 K CB 0.512 32.960 32.500 -0.087 0.000 1.045 162 K HN 0.589 nan 8.250 nan 0.000 0.471 163 M N 1.353 120.913 119.600 -0.067 0.000 2.226 163 M HA 0.031 4.511 4.480 0.000 0.000 0.352 163 M C 0.843 177.091 176.300 -0.088 0.000 1.226 163 M CA 1.800 57.055 55.300 -0.075 0.000 0.943 163 M CB -0.630 31.922 32.600 -0.080 0.000 1.805 163 M HN 0.813 nan 8.290 nan 0.000 0.465 164 G N 2.663 111.404 108.800 -0.099 0.000 2.157 164 G HA2 -0.079 3.881 3.960 0.000 0.000 0.248 164 G HA3 -0.079 3.881 3.960 0.000 0.000 0.248 164 G C 1.023 175.876 174.900 -0.078 0.000 0.979 164 G CA 0.473 45.499 45.100 -0.123 0.000 0.650 164 G HN 2.229 nan 8.290 nan 0.000 0.529 165 G N -1.014 107.789 108.800 0.005 0.000 2.272 165 G HA2 -0.179 3.782 3.960 0.000 0.000 0.280 165 G HA3 -0.179 3.782 3.960 0.000 0.000 0.280 165 G C 0.189 175.134 174.900 0.074 0.000 1.067 165 G CA 0.838 46.023 45.100 0.142 0.000 0.902 165 G HN 0.848 nan 8.290 nan 0.000 0.500 166 R N -0.916 119.548 120.500 -0.060 0.000 2.532 166 R HA 0.739 5.079 4.340 0.000 0.000 0.295 166 R C -0.779 175.390 176.300 -0.218 0.000 0.968 166 R CA -0.784 55.213 56.100 -0.172 0.000 0.916 166 R CB 1.847 32.045 30.300 -0.170 0.000 1.124 166 R HN 0.485 nan 8.270 nan 0.000 0.463 167 Y N -0.343 119.616 120.300 -0.568 0.000 2.552 167 Y HA 0.563 5.114 4.550 0.000 0.000 0.337 167 Y C -1.888 173.825 175.900 -0.311 0.000 1.094 167 Y CA -0.625 57.202 58.100 -0.455 0.000 1.028 167 Y CB 2.087 40.232 38.460 -0.526 0.000 1.321 167 Y HN 0.757 nan 8.280 nan 0.000 0.456 168 A N 5.906 128.016 122.820 -1.182 0.000 2.547 168 A HA 0.721 5.042 4.320 0.000 0.000 0.297 168 A C -3.168 173.833 177.584 -0.973 0.000 1.056 168 A CA -1.747 49.859 52.037 -0.718 0.000 0.688 168 A CB 1.624 20.421 19.000 -0.339 0.000 1.282 168 A HN 0.421 nan 8.150 nan 0.000 0.400 169 P HA 0.101 nan 4.420 nan 0.000 0.268 169 P C 0.303 177.513 177.300 -0.150 0.000 1.205 169 P CA -0.051 62.963 63.100 -0.143 0.000 0.771 169 P CB 0.894 32.644 31.700 0.083 0.000 0.858 170 R N 2.213 122.661 120.500 -0.087 0.000 2.161 170 R HA -0.038 4.302 4.340 0.000 0.000 0.213 170 R C 0.621 176.903 176.300 -0.030 0.000 1.055 170 R CA 1.098 57.159 56.100 -0.066 0.000 0.996 170 R CB 0.092 30.371 30.300 -0.035 0.000 0.901 170 R HN 0.401 nan 8.270 nan 0.000 0.456 171 D N -0.389 120.009 120.400 -0.003 0.000 2.360 171 D HA 0.061 4.701 4.640 0.000 0.000 0.210 171 D C 0.426 176.728 176.300 0.003 0.000 1.047 171 D CA 0.364 54.366 54.000 0.004 0.000 0.854 171 D CB 0.544 41.355 40.800 0.017 0.000 0.936 171 D HN 0.295 nan 8.370 nan 0.000 0.514 172 c N -1.829 116.772 118.600 0.003 0.000 3.311 172 c HA 0.634 5.204 4.570 0.000 0.000 0.325 172 c C -0.550 173.539 174.090 -0.002 0.000 1.352 172 c CA -1.066 55.265 56.329 0.003 0.000 1.308 172 c CB 1.213 43.733 42.510 0.016 0.000 1.619 172 c HN -0.129 nan 8.230 nan 0.000 0.469 173 V N 2.554 122.463 119.914 -0.007 0.000 2.364 173 V HA 0.525 4.645 4.120 0.000 0.000 0.272 173 V C 0.703 176.791 176.094 -0.010 0.000 1.036 173 V CA 0.396 62.689 62.300 -0.012 0.000 0.880 173 V CB 1.224 33.035 31.823 -0.020 0.000 0.991 173 V HN 1.028 nan 8.190 nan 0.000 0.460 174 S N 6.957 122.662 115.700 0.008 0.000 2.545 174 S HA 0.355 4.825 4.470 0.000 0.000 0.275 174 S C -0.792 173.767 174.600 -0.068 0.000 1.299 174 S CA -1.086 57.119 58.200 0.009 0.000 1.048 174 S CB 1.172 64.436 63.200 0.106 0.000 0.938 174 S HN 0.715 nan 8.310 nan 0.000 0.496 175 P HA 0.063 nan 4.420 nan 0.000 0.240 175 P C -0.506 176.583 177.300 -0.351 0.000 1.190 175 P CA 0.403 63.311 63.100 -0.320 0.000 0.781 175 P CB -0.007 31.427 31.700 -0.443 0.000 0.931 176 H N 1.360 120.454 119.070 0.040 0.000 2.690 176 H HA 0.324 4.880 4.556 0.000 0.000 0.289 176 H C 0.136 175.533 175.328 0.115 0.000 1.089 176 H CA -0.310 55.772 56.048 0.056 0.000 1.299 176 H CB 0.785 30.579 29.762 0.054 0.000 1.405 176 H HN 0.066 nan 8.280 nan 0.000 0.463 177 K N 3.423 123.939 120.400 0.194 0.000 2.354 177 K HA 0.340 4.660 4.320 0.000 0.000 0.257 177 K C -0.605 176.166 176.600 0.285 0.000 1.062 177 K CA -0.459 55.977 56.287 0.248 0.000 0.971 177 K CB 1.278 33.835 32.500 0.096 0.000 1.305 177 K HN 0.213 nan 8.250 nan 0.000 0.449 178 V N 1.956 122.080 119.914 0.350 0.000 2.417 178 V HA 0.476 4.597 4.120 0.000 0.000 0.291 178 V C -0.020 176.055 176.094 -0.032 0.000 1.024 178 V CA -1.076 61.304 62.300 0.133 0.000 0.861 178 V CB 1.440 33.350 31.823 0.144 0.000 0.985 178 V HN 0.724 nan 8.190 nan 0.000 0.436 179 A N 6.360 128.813 122.820 -0.611 0.000 2.260 179 A HA 0.799 5.119 4.320 0.000 0.000 0.314 179 A C -0.418 176.997 177.584 -0.281 0.000 1.257 179 A CA -0.468 51.101 52.037 -0.781 0.000 0.871 179 A CB 0.269 18.477 19.000 -1.319 0.000 1.166 179 A HN 0.800 nan 8.150 nan 0.000 0.522 180 I N 4.283 124.857 120.570 0.007 0.000 2.312 180 I HA 0.252 4.422 4.170 0.000 0.000 0.290 180 I C -0.674 175.481 176.117 0.063 0.000 1.008 180 I CA -0.474 60.861 61.300 0.059 0.000 1.226 180 I CB 1.065 39.202 38.000 0.228 0.000 1.371 180 I HN 0.402 nan 8.210 nan 0.000 0.468 181 I N 7.740 128.296 120.570 -0.023 0.000 2.339 181 I HA 0.433 4.603 4.170 0.000 0.000 0.290 181 I C 0.015 176.174 176.117 0.070 0.000 0.994 181 I CA -0.567 60.763 61.300 0.051 0.000 1.191 181 I CB 1.399 39.444 38.000 0.076 0.000 1.343 181 I HN 0.417 nan 8.210 nan 0.000 0.458 182 I N 8.235 128.810 120.570 0.008 0.000 2.382 182 I HA 0.309 4.479 4.170 0.000 0.000 0.286 182 I C -2.273 173.910 176.117 0.110 0.000 1.002 182 I CA -1.871 59.410 61.300 -0.032 0.000 1.135 182 I CB 2.344 40.163 38.000 -0.301 0.000 1.288 182 I HN 0.276 nan 8.210 nan 0.000 0.448 183 P HA 0.238 nan 4.420 nan 0.000 0.276 183 P C -1.147 176.427 177.300 0.457 0.000 1.230 183 P CA 0.026 63.296 63.100 0.284 0.000 0.776 183 P CB 1.079 32.945 31.700 0.277 0.000 0.888 184 F N 2.668 122.799 119.950 0.302 0.000 2.665 184 F HA 0.609 5.136 4.527 0.000 0.000 0.308 184 F C -1.235 174.759 175.800 0.323 0.000 1.112 184 F CA -0.809 57.340 58.000 0.248 0.000 0.972 184 F CB 2.185 41.233 39.000 0.081 0.000 1.295 184 F HN 0.317 nan 8.300 nan 0.000 0.440 185 R N 4.405 124.720 120.500 -0.308 0.000 2.678 185 R HA 0.267 4.607 4.340 0.000 0.000 0.267 185 R C -1.157 174.736 176.300 -0.678 0.000 1.173 185 R CA -0.390 55.554 56.100 -0.260 0.000 1.061 185 R CB 0.977 31.369 30.300 0.153 0.000 1.262 185 R HN 0.948 nan 8.270 nan 0.000 0.427 186 N N 2.466 120.812 118.700 -0.590 0.000 2.727 186 N HA -0.191 4.549 4.740 0.000 0.000 0.249 186 N C -0.464 174.687 175.510 -0.599 0.000 1.048 186 N CA 0.534 53.321 53.050 -0.439 0.000 0.714 186 N CB -0.170 38.165 38.487 -0.252 0.000 0.959 186 N HN 0.500 nan 8.380 nan 0.000 0.544 187 R N 0.375 120.299 120.500 -0.959 0.000 2.668 187 R HA 0.113 4.453 4.340 0.000 0.000 0.435 187 R C 1.120 177.357 176.300 -0.105 0.000 1.059 187 R CA -0.197 55.530 56.100 -0.622 0.000 1.073 187 R CB 0.527 30.456 30.300 -0.619 0.000 1.401 187 R HN 0.315 nan 8.270 nan 0.000 0.590 188 Q N 1.526 121.363 119.800 0.062 0.000 2.112 188 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 188 Q C 1.723 177.777 176.000 0.090 0.000 0.987 188 Q CA 2.040 57.970 55.803 0.211 0.000 0.858 188 Q CB 0.119 28.944 28.738 0.145 0.000 0.905 188 Q HN 0.440 nan 8.270 nan 0.000 0.420 189 E N -1.351 118.859 120.200 0.017 0.000 2.077 189 E HA -0.242 4.108 4.350 0.000 0.000 0.193 189 E C 1.792 178.526 176.600 0.222 0.000 0.989 189 E CA 1.213 57.646 56.400 0.056 0.000 0.800 189 E CB -0.145 29.595 29.700 0.066 0.000 0.746 189 E HN 0.682 nan 8.360 nan 0.000 0.452 190 H N -0.417 118.718 119.070 0.108 0.000 2.321 190 H HA -0.133 4.423 4.556 0.000 0.000 0.300 190 H C 2.309 177.766 175.328 0.216 0.000 1.087 190 H CA 0.891 57.032 56.048 0.154 0.000 1.319 190 H CB 0.078 29.849 29.762 0.014 0.000 1.379 190 H HN 0.165 nan 8.280 nan 0.000 0.501 191 L N 1.810 123.215 121.223 0.303 0.000 2.127 191 L HA -0.183 4.157 4.340 0.000 0.000 0.211 191 L C 1.858 178.830 176.870 0.170 0.000 1.089 191 L CA 1.655 56.608 54.840 0.189 0.000 0.757 191 L CB -0.265 41.803 42.059 0.016 0.000 0.899 191 L HN 0.046 nan 8.230 nan 0.000 0.434 192 K N -1.638 118.813 120.400 0.085 0.000 2.057 192 K HA -0.183 4.138 4.320 0.000 0.000 0.207 192 K C 2.041 178.665 176.600 0.041 0.000 1.049 192 K CA 2.028 58.307 56.287 -0.013 0.000 0.931 192 K CB -0.418 31.976 32.500 -0.177 0.000 0.714 192 K HN 0.356 nan 8.250 nan 0.000 0.440 193 Y N -1.045 119.396 120.300 0.235 0.000 2.242 193 Y HA -0.239 4.311 4.550 0.000 0.000 0.291 193 Y C 2.293 178.461 175.900 0.446 0.000 1.137 193 Y CA 0.925 59.233 58.100 0.347 0.000 1.181 193 Y CB -0.225 38.462 38.460 0.380 0.000 0.989 193 Y HN 0.222 nan 8.280 nan 0.000 0.527 194 W N 0.742 122.246 121.300 0.340 0.000 2.335 194 W HA -0.239 4.421 4.660 0.000 0.000 0.311 194 W C 1.823 178.438 176.519 0.160 0.000 1.213 194 W CA 1.902 59.385 57.345 0.230 0.000 1.274 194 W CB -0.433 29.099 29.460 0.119 0.000 1.148 194 W HN -0.037 nan 8.180 nan 0.000 0.498 195 L N -0.863 120.670 121.223 0.517 0.000 2.046 195 L HA -0.263 4.077 4.340 0.000 0.000 0.208 195 L C 2.425 179.438 176.870 0.238 0.000 1.077 195 L CA 1.691 56.773 54.840 0.404 0.000 0.747 195 L CB -1.448 40.852 42.059 0.403 0.000 0.896 195 L HN 0.080 nan 8.230 nan 0.000 0.432 196 Y N -0.178 120.151 120.300 0.049 0.000 2.114 196 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 196 Y C 2.309 178.071 175.900 -0.230 0.000 1.165 196 Y CA 1.719 59.743 58.100 -0.126 0.000 1.148 196 Y CB -0.435 37.868 38.460 -0.261 0.000 0.972 196 Y HN 0.067 nan 8.280 nan 0.000 0.504 197 Y N -1.792 118.481 120.300 -0.045 0.000 2.301 197 Y HA -0.119 4.431 4.550 0.000 0.000 0.295 197 Y C 2.296 177.949 175.900 -0.412 0.000 1.119 197 Y CA 0.351 58.300 58.100 -0.251 0.000 1.162 197 Y CB -0.156 38.242 38.460 -0.103 0.000 1.046 197 Y HN 0.058 nan 8.280 nan 0.000 0.538 198 L N -0.492 120.449 121.223 -0.470 0.000 2.109 198 L HA -0.205 4.135 4.340 0.000 0.000 0.207 198 L C 2.244 178.782 176.870 -0.553 0.000 1.086 198 L CA 1.763 56.135 54.840 -0.780 0.000 0.760 198 L CB -1.352 39.733 42.059 -1.625 0.000 0.910 198 L HN 0.400 nan 8.230 nan 0.000 0.437 199 H N -0.005 118.885 119.070 -0.301 0.000 2.319 199 H HA -0.117 4.439 4.556 0.000 0.000 0.297 199 H C -0.314 174.883 175.328 -0.218 0.000 1.097 199 H CA 1.813 57.763 56.048 -0.162 0.000 1.285 199 H CB -1.356 28.394 29.762 -0.020 0.000 1.368 199 H HN 0.263 nan 8.280 nan 0.000 0.495 200 P HA -0.107 nan 4.420 nan 0.000 0.217 200 P C 1.996 179.183 177.300 -0.188 0.000 1.150 200 P CA 0.803 63.806 63.100 -0.161 0.000 0.832 200 P CB 0.087 31.671 31.700 -0.193 0.000 0.787 201 V N -0.459 119.307 119.914 -0.246 0.000 2.307 201 V HA -0.223 3.897 4.120 0.000 0.000 0.245 201 V C 2.409 178.331 176.094 -0.288 0.000 1.045 201 V CA 1.678 63.818 62.300 -0.267 0.000 1.024 201 V CB -1.290 30.311 31.823 -0.369 0.000 0.651 201 V HN 0.059 nan 8.190 nan 0.000 0.449 202 L N -0.557 120.420 121.223 -0.411 0.000 2.083 202 L HA -0.248 4.092 4.340 0.000 0.000 0.209 202 L C 2.664 179.407 176.870 -0.211 0.000 1.083 202 L CA 1.655 56.211 54.840 -0.474 0.000 0.752 202 L CB -0.649 40.753 42.059 -1.095 0.000 0.899 202 L HN 0.378 nan 8.230 nan 0.000 0.433 203 Q N -0.385 119.296 119.800 -0.199 0.000 2.079 203 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 203 Q C 2.369 178.316 176.000 -0.088 0.000 0.974 203 Q CA 1.165 56.800 55.803 -0.280 0.000 0.840 203 Q CB -0.075 28.344 28.738 -0.531 0.000 0.898 203 Q HN 0.401 nan 8.270 nan 0.000 0.430 204 R N 0.574 121.019 120.500 -0.091 0.000 2.152 204 R HA -0.122 4.218 4.340 0.000 0.000 0.232 204 R C 1.726 178.026 176.300 0.000 0.000 1.117 204 R CA 0.990 57.069 56.100 -0.035 0.000 0.981 204 R CB -0.026 30.245 30.300 -0.049 0.000 0.870 204 R HN 0.400 nan 8.270 nan 0.000 0.451 205 Q N 0.401 120.194 119.800 -0.011 0.000 2.444 205 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 205 Q C -0.259 175.800 176.000 0.098 0.000 0.948 205 Q CA 0.040 55.856 55.803 0.021 0.000 0.946 205 Q CB 0.378 29.108 28.738 -0.014 0.000 1.027 205 Q HN 0.246 nan 8.270 nan 0.000 0.513 206 Q N 0.243 120.132 119.800 0.148 0.000 2.453 206 Q HA -0.199 4.141 4.340 0.000 0.000 0.294 206 Q C -0.926 175.249 176.000 0.292 0.000 1.295 206 Q CA 0.295 56.239 55.803 0.234 0.000 0.853 206 Q CB -1.787 27.049 28.738 0.163 0.000 1.193 206 Q HN 0.419 nan 8.270 nan 0.000 0.461 207 L N -0.040 121.401 121.223 0.362 0.000 2.379 207 L HA 0.423 4.763 4.340 0.000 0.000 0.269 207 L C 0.508 177.689 176.870 0.517 0.000 1.084 207 L CA -0.749 54.338 54.840 0.412 0.000 0.802 207 L CB 0.712 42.983 42.059 0.353 0.000 1.175 207 L HN -0.011 nan 8.230 nan 0.000 0.448 208 D N 1.759 122.390 120.400 0.384 0.000 2.467 208 D HA 0.295 4.935 4.640 0.000 0.000 0.220 208 D C -1.109 175.419 176.300 0.381 0.000 1.103 208 D CA -0.127 54.027 54.000 0.256 0.000 0.886 208 D CB 0.259 41.172 40.800 0.188 0.000 1.025 208 D HN 0.327 nan 8.370 nan 0.000 0.514 209 Y N 0.716 121.180 120.300 0.273 0.000 2.634 209 Y HA 0.859 5.409 4.550 0.000 0.000 0.340 209 Y C -0.390 175.693 175.900 0.306 0.000 1.058 209 Y CA -1.439 56.846 58.100 0.308 0.000 1.081 209 Y CB 1.338 39.942 38.460 0.241 0.000 1.295 209 Y HN 0.238 nan 8.280 nan 0.000 0.487 210 G N 1.751 110.847 108.800 0.492 0.000 2.682 210 G HA2 0.607 4.567 3.960 0.000 0.000 0.300 210 G HA3 0.607 4.567 3.960 0.000 0.000 0.300 210 G C -1.992 173.073 174.900 0.276 0.000 1.391 210 G CA -0.916 44.373 45.100 0.315 0.000 0.990 210 G HN 0.522 nan 8.290 nan 0.000 0.501 211 I N 1.456 122.078 120.570 0.087 0.000 2.336 211 I HA 0.389 4.559 4.170 0.000 0.000 0.292 211 I C -1.072 174.900 176.117 -0.243 0.000 0.991 211 I CA -1.391 59.959 61.300 0.083 0.000 1.227 211 I CB 0.866 39.003 38.000 0.229 0.000 1.366 211 I HN 0.362 nan 8.210 nan 0.000 0.466 212 Y N 4.852 125.171 120.300 0.032 0.000 2.326 212 Y HA 0.448 4.998 4.550 0.000 0.000 0.329 212 Y C 0.035 175.916 175.900 -0.032 0.000 0.973 212 Y CA -0.905 57.212 58.100 0.027 0.000 1.162 212 Y CB 1.975 40.437 38.460 0.002 0.000 1.147 212 Y HN 0.188 nan 8.280 nan 0.000 0.456 213 V N 5.692 125.658 119.914 0.086 0.000 2.350 213 V HA 0.308 4.428 4.120 0.000 0.000 0.276 213 V C -0.239 175.884 176.094 0.048 0.000 1.028 213 V CA -0.641 61.625 62.300 -0.056 0.000 0.860 213 V CB 0.884 32.537 31.823 -0.284 0.000 0.990 213 V HN 0.497 nan 8.190 nan 0.000 0.453 214 I N 4.535 125.161 120.570 0.093 0.000 2.282 214 I HA 0.284 4.454 4.170 0.000 0.000 0.290 214 I C 0.250 176.481 176.117 0.190 0.000 1.090 214 I CA -0.368 61.003 61.300 0.117 0.000 1.231 214 I CB 0.422 38.472 38.000 0.084 0.000 1.434 214 I HN 0.565 nan 8.210 nan 0.000 0.487 215 N N 5.433 124.258 118.700 0.208 0.000 2.422 215 N HA 0.068 4.808 4.740 0.000 0.000 0.264 215 N C -0.173 175.485 175.510 0.248 0.000 1.063 215 N CA -0.154 53.101 53.050 0.343 0.000 0.959 215 N CB 0.901 39.575 38.487 0.313 0.000 1.087 215 N HN 0.525 nan 8.380 nan 0.000 0.483 216 Q N 3.084 123.045 119.800 0.269 0.000 2.307 216 Q HA 0.420 4.760 4.340 0.000 0.000 0.259 216 Q C -0.516 175.600 176.000 0.193 0.000 0.998 216 Q CA -0.766 55.143 55.803 0.178 0.000 0.923 216 Q CB 0.548 29.366 28.738 0.134 0.000 1.196 216 Q HN 0.733 nan 8.270 nan 0.000 0.416 217 A N 3.569 126.483 122.820 0.157 0.000 2.366 217 A HA 0.653 4.973 4.320 0.000 0.000 0.249 217 A C 0.650 178.314 177.584 0.133 0.000 1.084 217 A CA 0.549 52.671 52.037 0.142 0.000 0.794 217 A CB -0.124 18.951 19.000 0.125 0.000 1.034 217 A HN 1.230 nan 8.150 nan 0.000 0.491 218 G N 0.167 109.035 108.800 0.114 0.000 2.760 218 G HA2 -0.095 3.865 3.960 0.000 0.000 0.246 218 G HA3 -0.095 3.865 3.960 0.000 0.000 0.246 218 G C -0.348 174.614 174.900 0.103 0.000 1.359 218 G CA 0.124 45.283 45.100 0.099 0.000 0.861 218 G HN 0.805 nan 8.290 nan 0.000 0.541 219 D N 0.556 121.007 120.400 0.085 0.000 2.571 219 D HA 0.255 4.895 4.640 0.000 0.000 0.239 219 D C 1.328 177.677 176.300 0.082 0.000 1.267 219 D CA 0.866 54.914 54.000 0.079 0.000 0.823 219 D CB 0.468 41.300 40.800 0.054 0.000 1.056 219 D HN 0.787 nan 8.370 nan 0.000 0.494 220 T N -2.036 112.575 114.554 0.097 0.000 2.910 220 T HA 0.421 4.771 4.350 0.000 0.000 0.279 220 T C 0.754 175.546 174.700 0.152 0.000 0.989 220 T CA -0.767 61.383 62.100 0.083 0.000 0.968 220 T CB 1.653 70.538 68.868 0.029 0.000 1.135 220 T HN -0.008 nan 8.240 nan 0.000 0.562 221 I N 1.297 121.952 120.570 0.142 0.000 2.906 221 I HA 0.065 4.235 4.170 0.000 0.000 0.302 221 I C -0.050 176.314 176.117 0.412 0.000 1.220 221 I CA -0.180 61.272 61.300 0.254 0.000 1.441 221 I CB 0.003 38.133 38.000 0.216 0.000 1.336 221 I HN 0.565 nan 8.210 nan 0.000 0.565 222 F N 8.400 128.489 119.950 0.231 0.000 2.506 222 F HA 0.159 4.686 4.527 0.000 0.000 0.351 222 F C 0.556 176.497 175.800 0.234 0.000 1.136 222 F CA 0.127 58.251 58.000 0.207 0.000 1.298 222 F CB 0.314 39.397 39.000 0.138 0.000 1.145 222 F HN 0.505 nan 8.300 nan 0.000 0.593 223 N N 5.067 123.524 118.700 -0.404 0.000 2.727 223 N HA 0.121 4.862 4.740 0.000 0.000 0.252 223 N C 0.833 176.000 175.510 -0.571 0.000 1.283 223 N CA -0.308 52.501 53.050 -0.401 0.000 0.782 223 N CB 0.370 38.491 38.487 -0.611 0.000 1.199 223 N HN 0.874 nan 8.380 nan 0.000 0.520 224 R N 1.955 122.235 120.500 -0.368 0.000 2.115 224 R HA -0.193 4.147 4.340 0.000 0.000 0.239 224 R C 1.577 177.785 176.300 -0.153 0.000 1.133 224 R CA 2.426 58.425 56.100 -0.169 0.000 0.935 224 R CB -0.156 30.227 30.300 0.138 0.000 0.853 224 R HN 0.433 nan 8.270 nan 0.000 0.433 225 A N 0.805 123.522 122.820 -0.171 0.000 1.933 225 A HA -0.209 4.112 4.320 0.000 0.000 0.218 225 A C 2.132 179.677 177.584 -0.064 0.000 1.175 225 A CA 1.765 53.726 52.037 -0.125 0.000 0.628 225 A CB -0.511 18.366 19.000 -0.205 0.000 0.814 225 A HN 0.471 nan 8.150 nan 0.000 0.444 226 K N -0.360 119.930 120.400 -0.184 0.000 2.097 226 K HA -0.016 4.304 4.320 0.000 0.000 0.205 226 K C 1.790 178.309 176.600 -0.134 0.000 1.050 226 K CA 1.108 57.295 56.287 -0.167 0.000 0.938 226 K CB -0.284 32.049 32.500 -0.278 0.000 0.718 226 K HN 0.495 nan 8.250 nan 0.000 0.442 227 L N 0.871 121.996 121.223 -0.164 0.000 2.083 227 L HA -0.182 4.159 4.340 0.000 0.000 0.209 227 L C 2.229 179.096 176.870 -0.004 0.000 1.083 227 L CA 0.883 55.655 54.840 -0.114 0.000 0.752 227 L CB -0.361 41.619 42.059 -0.132 0.000 0.899 227 L HN 0.216 nan 8.230 nan 0.000 0.433 228 L N -0.561 120.707 121.223 0.076 0.000 2.056 228 L HA -0.182 4.158 4.340 0.000 0.000 0.207 228 L C 2.358 179.337 176.870 0.182 0.000 1.078 228 L CA 0.920 55.901 54.840 0.236 0.000 0.749 228 L CB -0.693 41.542 42.059 0.293 0.000 0.901 228 L HN 0.346 nan 8.230 nan 0.000 0.433 229 N N 0.057 118.809 118.700 0.087 0.000 2.120 229 N HA -0.148 4.592 4.740 0.000 0.000 0.188 229 N C 1.925 177.448 175.510 0.021 0.000 1.024 229 N CA 1.191 54.281 53.050 0.066 0.000 0.852 229 N CB -0.474 38.031 38.487 0.031 0.000 1.003 229 N HN 0.080 nan 8.380 nan 0.000 0.424 230 V N 0.929 120.764 119.914 -0.132 0.000 2.287 230 V HA -0.203 3.917 4.120 0.000 0.000 0.248 230 V C 2.451 178.451 176.094 -0.157 0.000 1.053 230 V CA 2.117 64.201 62.300 -0.361 0.000 1.027 230 V CB -1.311 30.171 31.823 -0.569 0.000 0.646 230 V HN 0.364 nan 8.190 nan 0.000 0.447 231 G N -0.905 107.865 108.800 -0.050 0.000 2.469 231 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 231 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 231 G C 1.550 176.387 174.900 -0.105 0.000 1.150 231 G CA 1.173 46.254 45.100 -0.032 0.000 0.763 231 G HN 0.510 nan 8.290 nan 0.000 0.561 232 F N 1.123 120.924 119.950 -0.249 0.000 2.069 232 F HA -0.123 4.404 4.527 0.000 0.000 0.298 232 F C 2.834 178.417 175.800 -0.362 0.000 1.113 232 F CA 2.361 60.019 58.000 -0.569 0.000 1.214 232 F CB -0.386 38.000 39.000 -1.024 0.000 0.978 232 F HN 0.269 nan 8.300 nan 0.000 0.474 233 Q N -0.053 119.706 119.800 -0.068 0.000 2.084 233 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 233 Q C 2.111 178.067 176.000 -0.073 0.000 0.978 233 Q CA 1.852 57.632 55.803 -0.038 0.000 0.844 233 Q CB -0.123 28.734 28.738 0.198 0.000 0.898 233 Q HN 0.405 nan 8.270 nan 0.000 0.426 234 E N 0.036 120.199 120.200 -0.062 0.000 2.072 234 E HA -0.119 4.231 4.350 0.000 0.000 0.190 234 E C 1.907 178.438 176.600 -0.115 0.000 0.982 234 E CA 1.032 57.415 56.400 -0.029 0.000 0.803 234 E CB -0.334 29.371 29.700 0.008 0.000 0.755 234 E HN 0.471 nan 8.360 nan 0.000 0.453 235 A N 1.330 123.944 122.820 -0.343 0.000 1.940 235 A HA -0.140 4.180 4.320 0.000 0.000 0.219 235 A C 2.334 179.917 177.584 -0.001 0.000 1.176 235 A CA 1.038 52.746 52.037 -0.549 0.000 0.631 235 A CB -0.748 17.662 19.000 -0.984 0.000 0.814 235 A HN 0.194 nan 8.150 nan 0.000 0.446 236 L N -0.842 120.354 121.223 -0.045 0.000 2.353 236 L HA -0.167 4.173 4.340 0.000 0.000 0.220 236 L C 2.253 179.146 176.870 0.038 0.000 1.133 236 L CA 1.218 56.072 54.840 0.023 0.000 0.798 236 L CB -0.277 41.683 42.059 -0.165 0.000 0.922 236 L HN 0.385 nan 8.230 nan 0.000 0.445 237 K N -0.584 119.841 120.400 0.041 0.000 2.296 237 K HA -0.100 4.220 4.320 0.000 0.000 0.200 237 K C 1.205 177.862 176.600 0.095 0.000 1.048 237 K CA 0.763 57.085 56.287 0.058 0.000 0.966 237 K CB 0.040 32.579 32.500 0.064 0.000 0.754 237 K HN 0.207 nan 8.250 nan 0.000 0.466 238 D N -0.872 119.625 120.400 0.162 0.000 2.162 238 D HA -0.003 4.638 4.640 0.000 0.000 0.205 238 D C -0.251 176.165 176.300 0.194 0.000 0.964 238 D CA 1.031 55.158 54.000 0.210 0.000 0.847 238 D CB 0.308 41.340 40.800 0.387 0.000 0.988 238 D HN -0.003 nan 8.370 nan 0.000 0.480 239 Y N -0.237 120.009 120.300 -0.089 0.000 2.677 239 Y HA 0.190 4.740 4.550 0.000 0.000 0.334 239 Y C -1.461 174.232 175.900 -0.345 0.000 1.196 239 Y CA -1.237 56.667 58.100 -0.326 0.000 1.059 239 Y CB 1.313 39.368 38.460 -0.676 0.000 1.315 239 Y HN -0.336 nan 8.280 nan 0.000 0.455 240 D N 3.354 123.303 120.400 -0.751 0.000 2.688 240 D HA 0.109 4.749 4.640 0.000 0.000 0.228 240 D C -0.824 175.178 176.300 -0.496 0.000 1.116 240 D CA 0.488 54.183 54.000 -0.509 0.000 1.023 240 D CB -0.817 39.727 40.800 -0.426 0.000 1.100 240 D HN 0.333 nan 8.370 nan 0.000 0.487 241 Y N 0.342 120.518 120.300 -0.207 0.000 2.597 241 Y HA -0.009 4.541 4.550 0.000 0.000 0.336 241 Y C 2.197 177.961 175.900 -0.227 0.000 1.216 241 Y CA 0.111 58.067 58.100 -0.240 0.000 1.463 241 Y CB 0.737 38.933 38.460 -0.440 0.000 1.303 241 Y HN 0.057 nan 8.280 nan 0.000 0.576 242 T N -2.308 112.222 114.554 -0.041 0.000 3.040 242 T HA 0.203 4.553 4.350 0.000 0.000 0.266 242 T C -0.205 174.524 174.700 0.048 0.000 1.005 242 T CA -0.287 61.844 62.100 0.051 0.000 0.906 242 T CB -0.284 68.612 68.868 0.047 0.000 1.082 242 T HN 0.562 nan 8.240 nan 0.000 0.531 243 c N 1.312 119.784 118.600 -0.213 0.000 2.608 243 c HA 0.809 5.379 4.570 0.000 0.000 0.325 243 c C -2.026 171.713 174.090 -0.586 0.000 1.147 243 c CA -1.239 55.006 56.329 -0.141 0.000 1.359 243 c CB 0.019 42.534 42.510 0.008 0.000 1.912 243 c HN 0.469 nan 8.230 nan 0.000 0.466 244 F N 4.873 124.803 119.950 -0.034 0.000 2.477 244 F HA 0.556 5.083 4.527 0.000 0.000 0.335 244 F C 0.111 175.662 175.800 -0.415 0.000 1.130 244 F CA -0.700 57.108 58.000 -0.321 0.000 0.948 244 F CB 1.877 40.608 39.000 -0.447 0.000 1.154 244 F HN 0.314 nan 8.300 nan 0.000 0.439 245 V N 4.520 124.252 119.914 -0.304 0.000 2.370 245 V HA 0.345 4.465 4.120 0.000 0.000 0.279 245 V C -0.561 175.350 176.094 -0.306 0.000 1.029 245 V CA -0.756 61.434 62.300 -0.184 0.000 0.870 245 V CB 0.939 32.743 31.823 -0.031 0.000 0.984 245 V HN 0.465 nan 8.190 nan 0.000 0.451 246 F N 3.202 123.239 119.950 0.146 0.000 2.411 246 F HA 0.611 5.139 4.527 0.000 0.000 0.352 246 F C 0.518 176.366 175.800 0.080 0.000 1.123 246 F CA -0.149 57.935 58.000 0.140 0.000 1.044 246 F CB 1.866 40.986 39.000 0.200 0.000 1.135 246 F HN 0.430 nan 8.300 nan 0.000 0.461 247 S N 2.614 118.455 115.700 0.233 0.000 2.557 247 S HA 0.373 4.843 4.470 0.000 0.000 0.291 247 S C -0.959 173.739 174.600 0.163 0.000 1.116 247 S CA -0.955 57.376 58.200 0.219 0.000 0.992 247 S CB 0.758 64.184 63.200 0.377 0.000 1.028 247 S HN 0.493 nan 8.310 nan 0.000 0.484 248 D N 2.492 123.001 120.400 0.183 0.000 2.400 248 D HA 0.023 4.663 4.640 0.000 0.000 0.238 248 D C 1.323 177.703 176.300 0.133 0.000 1.157 248 D CA -0.058 54.041 54.000 0.165 0.000 0.889 248 D CB 1.246 42.167 40.800 0.200 0.000 1.199 248 D HN 0.314 nan 8.370 nan 0.000 0.436 249 V N 1.261 121.223 119.914 0.081 0.000 2.970 249 V HA -0.178 3.942 4.120 0.000 0.000 0.260 249 V C 0.681 176.884 176.094 0.182 0.000 1.100 249 V CA 1.605 63.920 62.300 0.026 0.000 1.122 249 V CB -0.314 31.582 31.823 0.121 0.000 0.721 249 V HN 0.510 nan 8.190 nan 0.000 0.483 250 D N -0.891 119.581 120.400 0.119 0.000 2.463 250 D HA 0.177 4.817 4.640 0.000 0.000 0.224 250 D C 0.026 176.302 176.300 -0.040 0.000 1.174 250 D CA -0.063 53.871 54.000 -0.110 0.000 0.829 250 D CB -0.267 40.272 40.800 -0.435 0.000 0.993 250 D HN 0.394 nan 8.370 nan 0.000 0.497 251 L N 0.834 122.188 121.223 0.218 0.000 2.333 251 L HA 0.470 4.810 4.340 0.000 0.000 0.280 251 L C -0.751 176.255 176.870 0.227 0.000 1.004 251 L CA -0.937 54.034 54.840 0.218 0.000 0.820 251 L CB 1.919 44.134 42.059 0.259 0.000 1.247 251 L HN -0.059 nan 8.230 nan 0.000 0.416 252 I N 4.855 125.507 120.570 0.135 0.000 2.436 252 I HA 0.398 4.568 4.170 0.000 0.000 0.289 252 I C -2.269 173.850 176.117 0.004 0.000 1.010 252 I CA -2.384 58.933 61.300 0.027 0.000 1.098 252 I CB 1.894 39.908 38.000 0.023 0.000 1.266 252 I HN 0.295 nan 8.210 nan 0.000 0.434 253 P HA 0.298 nan 4.420 nan 0.000 0.275 253 P C 0.017 177.273 177.300 -0.073 0.000 1.228 253 P CA -0.357 62.749 63.100 0.010 0.000 0.786 253 P CB 1.308 33.048 31.700 0.066 0.000 0.927 254 M N 0.449 120.025 119.600 -0.039 0.000 2.428 254 M HA 0.125 4.605 4.480 0.000 0.000 0.239 254 M C 0.671 176.930 176.300 -0.068 0.000 1.121 254 M CA 0.450 55.705 55.300 -0.076 0.000 1.019 254 M CB 0.018 32.592 32.600 -0.044 0.000 1.485 254 M HN 0.330 nan 8.290 nan 0.000 0.484 255 N N 1.087 119.762 118.700 -0.040 0.000 2.500 255 N HA 0.054 4.794 4.740 0.000 0.000 0.291 255 N C -0.736 174.779 175.510 0.009 0.000 1.092 255 N CA -0.095 52.930 53.050 -0.042 0.000 0.890 255 N CB 1.402 39.860 38.487 -0.048 0.000 1.466 255 N HN 0.058 nan 8.380 nan 0.000 0.507 256 D N 1.657 122.067 120.400 0.017 0.000 2.378 256 D HA -0.101 4.539 4.640 0.000 0.000 0.227 256 D C 0.700 177.106 176.300 0.176 0.000 1.012 256 D CA 0.941 54.972 54.000 0.051 0.000 0.905 256 D CB -0.402 40.404 40.800 0.011 0.000 0.895 256 D HN 0.639 nan 8.370 nan 0.000 0.532 257 H N -0.782 118.296 119.070 0.013 0.000 2.547 257 H HA 0.026 4.582 4.556 0.000 0.000 0.272 257 H C 0.298 175.669 175.328 0.071 0.000 0.989 257 H CA -0.023 56.048 56.048 0.038 0.000 1.214 257 H CB 0.234 30.015 29.762 0.032 0.000 1.389 257 H HN 0.019 nan 8.280 nan 0.000 0.577 258 N N 1.694 120.512 118.700 0.197 0.000 2.448 258 N HA 0.075 4.815 4.740 0.000 0.000 0.250 258 N C -0.745 174.919 175.510 0.257 0.000 1.136 258 N CA -0.160 53.001 53.050 0.186 0.000 0.953 258 N CB 0.293 38.882 38.487 0.170 0.000 1.251 258 N HN 0.162 nan 8.380 nan 0.000 0.502 259 A N 3.908 126.874 122.820 0.243 0.000 2.522 259 A HA 0.048 4.368 4.320 0.000 0.000 0.256 259 A C -0.420 177.339 177.584 0.291 0.000 1.086 259 A CA 0.083 52.270 52.037 0.251 0.000 0.763 259 A CB -0.311 18.842 19.000 0.254 0.000 1.024 259 A HN 0.663 nan 8.150 nan 0.000 0.502 260 Y N 2.973 123.273 120.300 0.000 0.000 2.903 260 Y HA 0.343 4.893 4.550 0.000 0.000 0.387 260 Y C 0.830 176.717 175.900 -0.021 0.000 1.189 260 Y CA -0.180 57.920 58.100 -0.001 0.000 1.856 260 Y CB -0.397 38.027 38.460 -0.059 0.000 1.917 260 Y HN 0.879 nan 8.280 nan 0.000 0.448 261 R N -2.073 118.463 120.500 0.060 0.000 2.844 261 R HA 0.703 5.043 4.340 0.000 0.000 0.264 261 R C -1.477 174.854 176.300 0.051 0.000 1.077 261 R CA -0.811 55.261 56.100 -0.048 0.000 0.953 261 R CB -0.046 30.024 30.300 -0.383 0.000 1.272 261 R HN 0.036 nan 8.270 nan 0.000 0.447 262 c N 0.266 118.872 118.600 0.009 0.000 2.382 262 c HA 0.769 5.339 4.570 0.000 0.000 0.363 262 c C -0.483 173.587 174.090 -0.033 0.000 1.213 262 c CA -0.151 56.269 56.329 0.152 0.000 2.363 262 c CB -0.255 42.363 42.510 0.179 0.000 2.397 262 c HN 0.526 nan 8.230 nan 0.000 0.573 263 F N -0.003 120.014 119.950 0.112 0.000 2.654 263 F HA 0.373 4.900 4.527 0.000 0.000 0.334 263 F C 1.560 177.422 175.800 0.105 0.000 1.078 263 F CA -0.633 57.429 58.000 0.103 0.000 0.986 263 F CB 0.845 39.897 39.000 0.088 0.000 1.362 263 F HN 0.586 nan 8.300 nan 0.000 0.498 264 S N -0.943 114.922 115.700 0.274 0.000 2.469 264 S HA -0.017 4.453 4.470 0.000 0.000 0.238 264 S C 0.330 175.028 174.600 0.163 0.000 0.998 264 S CA 0.752 59.058 58.200 0.176 0.000 0.957 264 S CB -0.284 62.998 63.200 0.136 0.000 0.764 264 S HN 0.528 nan 8.310 nan 0.000 0.514 265 Q N 1.153 121.069 119.800 0.195 0.000 2.413 265 Q HA 0.517 4.858 4.340 0.000 0.000 0.276 265 Q C -3.017 173.088 176.000 0.174 0.000 1.099 265 Q CA -2.598 53.286 55.803 0.134 0.000 0.814 265 Q CB 1.704 30.491 28.738 0.082 0.000 1.379 265 Q HN 0.103 nan 8.270 nan 0.000 0.436 266 P HA 0.005 nan 4.420 nan 0.000 0.264 266 P C -0.385 177.068 177.300 0.255 0.000 1.183 266 P CA 0.074 63.304 63.100 0.218 0.000 0.763 266 P CB 0.578 32.336 31.700 0.096 0.000 0.807 267 R N 2.405 123.103 120.500 0.330 0.000 2.338 267 R HA 0.273 4.613 4.340 0.000 0.000 0.317 267 R C -0.449 176.015 176.300 0.273 0.000 0.968 267 R CA -0.545 55.681 56.100 0.209 0.000 0.849 267 R CB 0.151 30.528 30.300 0.128 0.000 1.128 267 R HN 0.538 nan 8.270 nan 0.000 0.448 268 H N 5.522 124.665 119.070 0.122 0.000 2.594 268 H HA 0.243 4.799 4.556 0.000 0.000 0.304 268 H C 0.366 175.634 175.328 -0.099 0.000 1.068 268 H CA -0.322 55.708 56.048 -0.030 0.000 1.308 268 H CB 0.967 30.791 29.762 0.103 0.000 1.409 268 H HN 0.674 nan 8.280 nan 0.000 0.460 269 I N 2.835 123.216 120.570 -0.314 0.000 2.729 269 I HA -0.118 4.052 4.170 0.000 0.000 0.256 269 I C 1.222 177.143 176.117 -0.325 0.000 1.115 269 I CA 0.339 61.455 61.300 -0.308 0.000 1.446 269 I CB 0.160 37.941 38.000 -0.365 0.000 1.176 269 I HN 0.481 nan 8.210 nan 0.000 0.446 270 S N 1.887 117.353 115.700 -0.390 0.000 4.183 270 S HA 0.141 4.611 4.470 0.000 0.000 0.195 270 S C 1.129 175.556 174.600 -0.290 0.000 1.421 270 S CA -0.397 57.683 58.200 -0.200 0.000 0.920 270 S CB -0.317 62.869 63.200 -0.024 0.000 1.525 270 S HN 0.291 nan 8.310 nan 0.000 0.447 271 V N -1.444 118.301 119.914 -0.282 0.000 2.788 271 V HA 0.462 4.582 4.120 0.000 0.000 0.251 271 V C 0.993 177.106 176.094 0.032 0.000 1.068 271 V CA 0.766 62.976 62.300 -0.151 0.000 1.090 271 V CB -0.793 30.967 31.823 -0.105 0.000 0.710 271 V HN 0.838 nan 8.190 nan 0.000 0.467 272 A N 0.849 123.700 122.820 0.051 0.000 3.030 272 A HA 0.747 5.067 4.320 0.000 0.000 0.335 272 A C -0.180 177.450 177.584 0.078 0.000 1.089 272 A CA -0.487 51.613 52.037 0.106 0.000 0.807 272 A CB 0.007 19.098 19.000 0.151 0.000 1.099 272 A HN 0.425 nan 8.150 nan 0.000 0.474 273 M N 1.495 121.118 119.600 0.037 0.000 2.211 273 M HA 0.143 4.623 4.480 0.000 0.000 0.356 273 M C 1.104 177.152 176.300 -0.419 0.000 1.216 273 M CA -0.427 54.813 55.300 -0.100 0.000 1.134 273 M CB 0.923 33.493 32.600 -0.050 0.000 1.564 273 M HN 0.730 nan 8.290 nan 0.000 0.463 274 D N 2.703 122.728 120.400 -0.625 0.000 2.149 274 D HA -0.252 4.389 4.640 0.000 0.000 0.198 274 D C 1.287 177.165 176.300 -0.704 0.000 0.990 274 D CA 1.742 55.049 54.000 -1.156 0.000 0.839 274 D CB -0.448 39.956 40.800 -0.660 0.000 0.948 274 D HN 0.714 nan 8.370 nan 0.000 0.460 275 K N -0.299 119.769 120.400 -0.552 0.000 2.515 275 K HA -0.050 4.270 4.320 0.000 0.000 0.196 275 K C 0.728 176.987 176.600 -0.568 0.000 1.038 275 K CA 0.651 56.590 56.287 -0.581 0.000 0.967 275 K CB -0.511 31.529 32.500 -0.768 0.000 0.780 275 K HN 0.254 nan 8.250 nan 0.000 0.483 276 F N 0.678 120.456 119.950 -0.286 0.000 2.735 276 F HA 0.317 4.845 4.527 0.000 0.000 0.304 276 F C 0.823 176.512 175.800 -0.185 0.000 1.119 276 F CA -0.393 57.473 58.000 -0.222 0.000 1.280 276 F CB 1.421 40.274 39.000 -0.245 0.000 0.994 276 F HN 0.236 nan 8.300 nan 0.000 0.520 277 G N 0.169 108.904 108.800 -0.108 0.000 2.176 277 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 277 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 277 G C 0.274 175.257 174.900 0.139 0.000 1.024 277 G CA -0.005 45.096 45.100 0.002 0.000 0.755 277 G HN 0.460 nan 8.290 nan 0.000 0.507 278 F N -1.500 118.480 119.950 0.050 0.000 3.080 278 F HA -0.192 4.335 4.527 0.000 0.000 0.292 278 F C 1.082 176.907 175.800 0.042 0.000 0.891 278 F CA 1.760 59.783 58.000 0.038 0.000 1.086 278 F CB -2.025 36.983 39.000 0.013 0.000 1.095 278 F HN 1.387 nan 8.300 nan 0.000 0.633 279 S N -1.774 114.006 115.700 0.134 0.000 2.672 279 S HA 0.808 5.278 4.470 0.000 0.000 0.271 279 S C -0.611 174.009 174.600 0.033 0.000 1.171 279 S CA -1.459 56.794 58.200 0.089 0.000 0.817 279 S CB 1.604 64.847 63.200 0.072 0.000 1.150 279 S HN 0.242 nan 8.310 nan 0.000 0.478 280 L N 2.189 123.406 121.223 -0.011 0.000 2.416 280 L HA 0.344 4.684 4.340 0.000 0.000 0.272 280 L C -0.997 175.698 176.870 -0.292 0.000 1.161 280 L CA -1.744 53.023 54.840 -0.120 0.000 0.845 280 L CB 0.619 42.650 42.059 -0.047 0.000 1.119 280 L HN 0.661 nan 8.230 nan 0.000 0.464 281 P HA -0.120 nan 4.420 nan 0.000 0.221 281 P C -0.754 176.429 177.300 -0.195 0.000 1.150 281 P CA 1.310 64.029 63.100 -0.634 0.000 0.800 281 P CB 0.107 30.987 31.700 -1.367 0.000 0.787 282 Y N -4.788 115.349 120.300 -0.271 0.000 2.565 282 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 282 Y C 0.997 176.829 175.900 -0.112 0.000 1.150 282 Y CA -1.296 56.709 58.100 -0.159 0.000 1.055 282 Y CB 0.160 38.528 38.460 -0.154 0.000 1.337 282 Y HN -0.280 nan 8.280 nan 0.000 0.457 283 V N -0.887 119.035 119.914 0.013 0.000 2.688 283 V HA -0.221 3.899 4.120 0.000 0.000 0.256 283 V C 0.962 176.963 176.094 -0.155 0.000 1.084 283 V CA 2.145 64.415 62.300 -0.050 0.000 1.103 283 V CB -0.624 31.193 31.823 -0.009 0.000 0.688 283 V HN 0.939 nan 8.190 nan 0.000 0.480 284 Q N -0.996 118.664 119.800 -0.233 0.000 2.280 284 Q HA 0.214 4.554 4.340 0.000 0.000 0.201 284 Q C 0.139 175.683 176.000 -0.760 0.000 0.890 284 Q CA -0.445 54.898 55.803 -0.767 0.000 0.947 284 Q CB 0.222 28.318 28.738 -1.070 0.000 1.081 284 Q HN 0.775 nan 8.270 nan 0.000 0.502 285 Y N 0.206 119.978 120.300 -0.880 0.000 2.632 285 Y HA -0.087 4.463 4.550 0.000 0.000 0.329 285 Y C -0.121 175.389 175.900 -0.650 0.000 1.174 285 Y CA 0.167 57.657 58.100 -1.016 0.000 1.469 285 Y CB 0.214 37.909 38.460 -1.274 0.000 1.242 285 Y HN 0.062 nan 8.280 nan 0.000 0.540 286 F N 5.338 124.504 119.950 -1.307 0.000 2.815 286 F HA 0.489 5.016 4.527 0.000 0.000 0.335 286 F C 0.520 175.717 175.800 -1.004 0.000 1.179 286 F CA -0.476 56.793 58.000 -1.218 0.000 1.204 286 F CB -0.079 38.598 39.000 -0.538 0.000 1.050 286 F HN 0.594 nan 8.300 nan 0.000 0.510 287 G N -0.417 107.446 108.800 -1.561 0.000 2.535 287 G HA2 0.479 4.440 3.960 0.000 0.000 0.303 287 G HA3 0.479 4.440 3.960 0.000 0.000 0.303 287 G C 0.712 175.451 174.900 -0.269 0.000 1.237 287 G CA 0.102 44.733 45.100 -0.783 0.000 0.986 287 G HN 0.860 nan 8.290 nan 0.000 0.494 288 G N -1.817 106.973 108.800 -0.016 0.000 4.269 288 G HA2 -0.147 3.813 3.960 0.000 0.000 0.290 288 G HA3 -0.147 3.813 3.960 0.000 0.000 0.290 288 G C -0.073 174.858 174.900 0.052 0.000 1.570 288 G CA 0.559 45.729 45.100 0.117 0.000 1.072 288 G HN 1.710 nan 8.290 nan 0.000 0.681 289 V N 1.669 121.574 119.914 -0.014 0.000 2.577 289 V HA 0.765 4.885 4.120 0.000 0.000 0.303 289 V C 0.103 176.099 176.094 -0.165 0.000 1.042 289 V CA 0.277 62.547 62.300 -0.051 0.000 0.872 289 V CB 1.519 33.309 31.823 -0.054 0.000 0.998 289 V HN 1.755 nan 8.190 nan 0.000 0.423 290 S N 2.879 118.507 115.700 -0.120 0.000 2.607 290 S HA 0.975 5.445 4.470 0.000 0.000 0.273 290 S C -0.816 173.843 174.600 0.098 0.000 1.148 290 S CA -0.376 57.746 58.200 -0.130 0.000 0.833 290 S CB 2.347 65.229 63.200 -0.531 0.000 1.130 290 S HN 1.654 nan 8.310 nan 0.000 0.470 291 A N 0.886 123.818 122.820 0.186 0.000 2.359 291 A HA 0.800 5.120 4.320 0.000 0.000 0.303 291 A C -1.676 176.151 177.584 0.406 0.000 1.066 291 A CA -0.551 51.640 52.037 0.257 0.000 0.730 291 A CB 0.865 19.967 19.000 0.170 0.000 1.211 291 A HN 0.691 nan 8.150 nan 0.000 0.439 292 L N 1.800 123.321 121.223 0.497 0.000 2.386 292 L HA 0.575 4.915 4.340 0.000 0.000 0.271 292 L C 0.859 178.017 176.870 0.480 0.000 0.993 292 L CA -0.059 55.093 54.840 0.520 0.000 0.819 292 L CB 2.026 44.494 42.059 0.681 0.000 1.294 292 L HN 0.851 nan 8.230 nan 0.000 0.414 293 S N 1.544 117.476 115.700 0.387 0.000 2.608 293 S HA 0.209 4.679 4.470 0.000 0.000 0.261 293 S C 1.154 176.037 174.600 0.472 0.000 1.314 293 S CA -0.265 58.151 58.200 0.360 0.000 0.992 293 S CB 0.755 64.109 63.200 0.257 0.000 0.935 293 S HN 0.688 nan 8.310 nan 0.000 0.564 294 K N 0.058 120.763 120.400 0.509 0.000 2.032 294 K HA -0.227 4.093 4.320 0.000 0.000 0.209 294 K C 2.260 179.092 176.600 0.388 0.000 1.048 294 K CA 1.761 58.396 56.287 0.579 0.000 0.927 294 K CB -0.338 32.465 32.500 0.505 0.000 0.712 294 K HN 0.644 nan 8.250 nan 0.000 0.441 295 Q N 0.989 120.954 119.800 0.275 0.000 2.119 295 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 295 Q C 1.868 177.967 176.000 0.165 0.000 0.972 295 Q CA 1.714 57.631 55.803 0.190 0.000 0.847 295 Q CB -0.020 28.803 28.738 0.141 0.000 0.903 295 Q HN 0.402 nan 8.270 nan 0.000 0.433 296 Q N -1.285 118.634 119.800 0.198 0.000 2.084 296 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 296 Q C 1.783 177.864 176.000 0.134 0.000 0.978 296 Q CA 1.576 57.476 55.803 0.161 0.000 0.844 296 Q CB -0.259 28.605 28.738 0.210 0.000 0.898 296 Q HN 0.421 nan 8.270 nan 0.000 0.426 297 F N 0.793 120.747 119.950 0.008 0.000 2.113 297 F HA -0.174 4.353 4.527 0.000 0.000 0.297 297 F C 1.745 177.370 175.800 -0.292 0.000 1.103 297 F CA 1.175 59.047 58.000 -0.213 0.000 1.248 297 F CB -0.025 38.728 39.000 -0.412 0.000 0.999 297 F HN -0.027 nan 8.300 nan 0.000 0.475 298 L N -0.566 120.675 121.223 0.030 0.000 2.046 298 L HA -0.251 4.089 4.340 0.000 0.000 0.208 298 L C 2.309 179.122 176.870 -0.095 0.000 1.077 298 L CA 1.808 56.626 54.840 -0.037 0.000 0.747 298 L CB -1.226 40.894 42.059 0.101 0.000 0.896 298 L HN 0.136 nan 8.230 nan 0.000 0.432 299 T N 0.711 115.236 114.554 -0.048 0.000 2.803 299 T HA -0.151 4.199 4.350 0.000 0.000 0.269 299 T C 1.567 176.207 174.700 -0.100 0.000 1.052 299 T CA 1.555 63.625 62.100 -0.051 0.000 1.136 299 T CB -0.278 68.580 68.868 -0.016 0.000 0.864 299 T HN 0.494 nan 8.240 nan 0.000 0.467 300 I N -0.847 119.621 120.570 -0.171 0.000 3.861 300 I HA 0.379 4.550 4.170 0.000 0.000 0.329 300 I C 0.502 176.461 176.117 -0.263 0.000 1.321 300 I CA -0.231 60.956 61.300 -0.189 0.000 1.126 300 I CB -0.524 37.361 38.000 -0.192 0.000 1.018 300 I HN 0.017 nan 8.210 nan 0.000 0.407 301 N N 2.341 120.863 118.700 -0.297 0.000 2.735 301 N HA -0.155 4.585 4.740 0.000 0.000 0.248 301 N C 0.584 175.782 175.510 -0.519 0.000 1.083 301 N CA 0.989 53.856 53.050 -0.306 0.000 0.703 301 N CB -1.256 37.129 38.487 -0.171 0.000 1.005 301 N HN 1.020 nan 8.380 nan 0.000 0.550 302 G N -1.472 106.703 108.800 -1.041 0.000 2.601 302 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 302 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 302 G C -0.128 174.207 174.900 -0.941 0.000 1.289 302 G CA 0.206 44.171 45.100 -1.892 0.000 0.920 302 G HN 0.422 nan 8.290 nan 0.000 0.571 303 F N 2.387 121.953 119.950 -0.640 0.000 2.408 303 F HA 0.613 5.140 4.527 0.000 0.000 0.325 303 F C -1.231 174.420 175.800 -0.248 0.000 1.082 303 F CA -2.327 55.441 58.000 -0.386 0.000 1.032 303 F CB 0.686 39.488 39.000 -0.331 0.000 1.259 303 F HN 0.348 nan 8.300 nan 0.000 0.503 304 P HA 0.096 nan 4.420 nan 0.000 0.271 304 P C -0.382 176.922 177.300 0.008 0.000 1.218 304 P CA -0.041 63.084 63.100 0.042 0.000 0.780 304 P CB 1.080 32.870 31.700 0.151 0.000 0.901 305 N N 1.135 119.825 118.700 -0.016 0.000 2.254 305 N HA -0.007 4.733 4.740 0.000 0.000 0.190 305 N C 0.826 176.180 175.510 -0.259 0.000 1.107 305 N CA 0.364 53.342 53.050 -0.120 0.000 0.869 305 N CB -0.083 38.376 38.487 -0.048 0.000 0.983 305 N HN 0.623 nan 8.380 nan 0.000 0.487 306 N N -0.880 117.743 118.700 -0.129 0.000 2.320 306 N HA 0.021 4.762 4.740 0.000 0.000 0.237 306 N C -0.902 174.417 175.510 -0.319 0.000 1.129 306 N CA -0.366 52.568 53.050 -0.194 0.000 0.854 306 N CB -0.019 38.469 38.487 0.003 0.000 1.083 306 N HN -0.040 nan 8.380 nan 0.000 0.504 307 Y N 1.136 121.185 120.300 -0.418 0.000 2.504 307 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 307 Y C -0.754 174.950 175.900 -0.327 0.000 0.974 307 Y CA -0.904 57.043 58.100 -0.255 0.000 1.232 307 Y CB 0.120 38.453 38.460 -0.210 0.000 1.108 307 Y HN 0.151 nan 8.280 nan 0.000 0.509 308 W N 2.499 123.841 121.300 0.070 0.000 2.469 308 W HA 0.611 5.272 4.660 0.000 0.000 0.320 308 W C 0.520 177.111 176.519 0.120 0.000 1.086 308 W CA -0.256 57.139 57.345 0.082 0.000 1.211 308 W CB 1.435 30.924 29.460 0.048 0.000 1.298 308 W HN 0.848 nan 8.180 nan 0.000 0.525 309 G N 1.741 110.774 108.800 0.389 0.000 2.757 309 G HA2 -0.275 3.686 3.960 0.000 0.000 0.638 309 G HA3 -0.275 3.686 3.960 0.000 0.000 0.638 309 G C -1.298 173.806 174.900 0.340 0.000 1.344 309 G CA -1.080 44.233 45.100 0.354 0.000 0.855 309 G HN 0.751 nan 8.290 nan 0.000 0.537 310 W N 1.205 122.602 121.300 0.163 0.000 2.210 310 W HA 0.515 5.176 4.660 0.000 0.000 0.330 310 W C 0.846 177.423 176.519 0.097 0.000 1.334 310 W CA 2.030 59.455 57.345 0.133 0.000 1.227 310 W CB 0.515 30.040 29.460 0.108 0.000 1.178 310 W HN 2.364 nan 8.180 nan 0.000 0.560 311 G N 3.122 111.435 108.800 -0.811 0.000 2.719 311 G HA2 0.383 4.343 3.960 0.000 0.000 0.686 311 G HA3 0.383 4.343 3.960 0.000 0.000 0.686 311 G C 0.526 175.199 174.900 -0.377 0.000 1.201 311 G CA 0.008 44.571 45.100 -0.897 0.000 0.768 311 G HN 2.067 nan 8.290 nan 0.000 0.629 312 G N 0.527 109.093 108.800 -0.390 0.000 2.328 312 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 312 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 312 G C 1.434 176.069 174.900 -0.441 0.000 1.014 312 G CA 1.575 46.539 45.100 -0.226 0.000 0.620 312 G HN 2.265 nan 8.290 nan 0.000 0.530 313 E N 2.030 121.842 120.200 -0.647 0.000 2.204 313 E HA -0.146 4.204 4.350 0.000 0.000 0.195 313 E C 1.775 177.980 176.600 -0.658 0.000 0.990 313 E CA 2.023 57.803 56.400 -1.034 0.000 0.821 313 E CB -0.604 28.657 29.700 -0.732 0.000 0.750 313 E HN 0.588 nan 8.360 nan 0.000 0.477 314 D N 1.212 121.336 120.400 -0.459 0.000 2.183 314 D HA -0.169 4.471 4.640 0.000 0.000 0.203 314 D C 1.295 177.462 176.300 -0.221 0.000 0.969 314 D CA 0.915 54.703 54.000 -0.354 0.000 0.842 314 D CB -0.521 40.077 40.800 -0.336 0.000 0.957 314 D HN 0.108 nan 8.370 nan 0.000 0.484 315 D N 0.842 121.128 120.400 -0.190 0.000 2.144 315 D HA -0.153 4.487 4.640 0.000 0.000 0.200 315 D C 1.687 177.944 176.300 -0.071 0.000 0.978 315 D CA 0.877 54.837 54.000 -0.066 0.000 0.833 315 D CB -0.283 40.501 40.800 -0.027 0.000 0.961 315 D HN 0.329 nan 8.370 nan 0.000 0.470 316 D N 0.792 121.065 120.400 -0.212 0.000 2.117 316 D HA -0.132 4.509 4.640 0.000 0.000 0.197 316 D C 2.285 178.471 176.300 -0.189 0.000 0.987 316 D CA 0.614 54.505 54.000 -0.181 0.000 0.829 316 D CB 0.042 40.613 40.800 -0.382 0.000 0.961 316 D HN 0.186 nan 8.370 nan 0.000 0.460 317 I N 0.218 120.624 120.570 -0.273 0.000 2.226 317 I HA -0.237 3.934 4.170 0.000 0.000 0.245 317 I C 2.426 178.381 176.117 -0.271 0.000 1.100 317 I CA 0.703 61.843 61.300 -0.267 0.000 1.374 317 I CB -0.421 37.325 38.000 -0.423 0.000 1.057 317 I HN 0.012 nan 8.210 nan 0.000 0.413 318 F N 2.408 122.129 119.950 -0.382 0.000 2.095 318 F HA -0.287 4.240 4.527 0.000 0.000 0.298 318 F C 2.298 177.817 175.800 -0.468 0.000 1.104 318 F CA 1.856 59.543 58.000 -0.522 0.000 1.232 318 F CB -0.444 38.328 39.000 -0.381 0.000 0.987 318 F HN 0.077 nan 8.300 nan 0.000 0.475 319 N N 0.778 119.282 118.700 -0.327 0.000 2.104 319 N HA -0.175 4.565 4.740 0.000 0.000 0.190 319 N C 1.909 176.948 175.510 -0.785 0.000 1.024 319 N CA 1.713 54.366 53.050 -0.661 0.000 0.853 319 N CB -0.519 37.761 38.487 -0.345 0.000 1.008 319 N HN 0.392 nan 8.380 nan 0.000 0.424 320 R N 0.479 120.774 120.500 -0.342 0.000 2.081 320 R HA 0.000 4.340 4.340 0.000 0.000 0.235 320 R C 2.293 178.447 176.300 -0.244 0.000 1.131 320 R CA 0.845 56.857 56.100 -0.146 0.000 0.960 320 R CB -0.505 29.735 30.300 -0.101 0.000 0.856 320 R HN 0.227 nan 8.270 nan 0.000 0.436 321 L N 0.206 121.193 121.223 -0.394 0.000 2.046 321 L HA -0.174 4.166 4.340 0.000 0.000 0.208 321 L C 2.389 179.005 176.870 -0.422 0.000 1.077 321 L CA 1.031 55.636 54.840 -0.392 0.000 0.747 321 L CB -0.441 41.305 42.059 -0.522 0.000 0.896 321 L HN 0.036 nan 8.230 nan 0.000 0.432 322 V N -0.841 118.679 119.914 -0.658 0.000 2.453 322 V HA -0.245 3.875 4.120 0.000 0.000 0.247 322 V C 2.140 178.065 176.094 -0.281 0.000 1.048 322 V CA 1.648 63.607 62.300 -0.569 0.000 1.049 322 V CB -0.569 30.761 31.823 -0.822 0.000 0.672 322 V HN 0.304 nan 8.190 nan 0.000 0.457 323 F N -0.493 119.330 119.950 -0.211 0.000 2.365 323 F HA -0.043 4.484 4.527 0.000 0.000 0.300 323 F C 2.144 177.874 175.800 -0.116 0.000 1.090 323 F CA 0.414 58.333 58.000 -0.136 0.000 1.408 323 F CB 0.069 39.001 39.000 -0.113 0.000 1.060 323 F HN 0.021 nan 8.300 nan 0.000 0.534 324 R N 0.456 120.971 120.500 0.026 0.000 2.515 324 R HA 0.198 4.538 4.340 0.000 0.000 0.294 324 R C 1.224 177.503 176.300 -0.035 0.000 1.021 324 R CA 0.517 56.611 56.100 -0.009 0.000 1.081 324 R CB -0.223 30.056 30.300 -0.035 0.000 1.263 324 R HN 0.323 nan 8.270 nan 0.000 0.557 325 G N 1.120 109.893 108.800 -0.045 0.000 2.148 325 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 325 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 325 G C 0.273 175.131 174.900 -0.071 0.000 0.981 325 G CA 0.476 45.547 45.100 -0.049 0.000 0.670 325 G HN 0.261 nan 8.290 nan 0.000 0.528 326 M N 0.093 119.624 119.600 -0.115 0.000 2.371 326 M HA 0.636 5.116 4.480 0.000 0.000 0.301 326 M C 0.660 176.862 176.300 -0.162 0.000 1.173 326 M CA -0.337 54.894 55.300 -0.114 0.000 1.020 326 M CB 1.807 34.338 32.600 -0.115 0.000 1.490 326 M HN 0.169 nan 8.290 nan 0.000 0.485 327 S N 0.419 116.049 115.700 -0.116 0.000 2.634 327 S HA 0.661 5.131 4.470 0.000 0.000 0.296 327 S C -1.001 173.544 174.600 -0.091 0.000 1.104 327 S CA -0.864 57.270 58.200 -0.110 0.000 0.920 327 S CB 1.020 64.193 63.200 -0.044 0.000 1.111 327 S HN 0.463 nan 8.310 nan 0.000 0.493 328 I N 3.171 123.708 120.570 -0.056 0.000 2.342 328 I HA 0.325 4.495 4.170 0.000 0.000 0.291 328 I C 0.640 176.786 176.117 0.049 0.000 1.010 328 I CA -0.118 61.186 61.300 0.007 0.000 1.308 328 I CB 0.913 38.962 38.000 0.080 0.000 1.400 328 I HN 0.565 nan 8.210 nan 0.000 0.488 329 S N 7.996 123.725 115.700 0.049 0.000 2.508 329 S HA 0.667 5.137 4.470 0.000 0.000 0.284 329 S C -0.280 174.288 174.600 -0.053 0.000 1.192 329 S CA -0.570 57.613 58.200 -0.028 0.000 1.070 329 S CB 0.956 64.101 63.200 -0.091 0.000 1.004 329 S HN 0.626 nan 8.310 nan 0.000 0.493 330 R N 2.922 123.374 120.500 -0.081 0.000 2.698 330 R HA 0.510 4.850 4.340 0.000 0.000 0.275 330 R C -2.624 173.611 176.300 -0.108 0.000 1.001 330 R CA -1.723 54.332 56.100 -0.076 0.000 0.896 330 R CB 1.809 32.126 30.300 0.028 0.000 1.218 330 R HN 0.539 nan 8.270 nan 0.000 0.462 331 P HA 0.073 nan 4.420 nan 0.000 0.277 331 P C -1.038 176.251 177.300 -0.017 0.000 1.271 331 P CA -0.545 62.520 63.100 -0.059 0.000 0.795 331 P CB 0.442 32.121 31.700 -0.034 0.000 1.101 332 N N -1.119 117.586 118.700 0.009 0.000 2.354 332 N HA 0.178 4.918 4.740 0.000 0.000 0.246 332 N C 1.153 176.675 175.510 0.021 0.000 1.285 332 N CA -0.087 52.973 53.050 0.017 0.000 0.925 332 N CB -0.404 38.097 38.487 0.023 0.000 1.174 332 N HN 0.379 nan 8.380 nan 0.000 0.478 333 A N 0.083 122.920 122.820 0.028 0.000 2.024 333 A HA -0.105 4.215 4.320 0.000 0.000 0.220 333 A C 1.901 179.511 177.584 0.043 0.000 1.164 333 A CA 1.570 53.632 52.037 0.042 0.000 0.643 333 A CB -0.936 18.094 19.000 0.050 0.000 0.806 333 A HN 0.490 nan 8.150 nan 0.000 0.451 334 V N -0.970 118.957 119.914 0.022 0.000 2.346 334 V HA -0.152 3.968 4.120 0.000 0.000 0.244 334 V C 2.497 178.594 176.094 0.006 0.000 1.037 334 V CA 1.674 63.976 62.300 0.004 0.000 1.029 334 V CB -0.646 31.166 31.823 -0.018 0.000 0.663 334 V HN 0.333 nan 8.190 nan 0.000 0.454 335 V N 1.128 121.051 119.914 0.014 0.000 2.490 335 V HA -0.132 3.988 4.120 0.000 0.000 0.250 335 V C 2.333 178.450 176.094 0.038 0.000 1.061 335 V CA 2.041 64.358 62.300 0.027 0.000 1.064 335 V CB -1.034 30.828 31.823 0.064 0.000 0.670 335 V HN 0.625 nan 8.190 nan 0.000 0.461 336 G N -0.702 108.117 108.800 0.032 0.000 3.124 336 G HA2 -0.019 3.942 3.960 0.000 0.000 0.212 336 G HA3 -0.019 3.942 3.960 0.000 0.000 0.212 336 G C 0.627 175.557 174.900 0.050 0.000 1.181 336 G CA 0.081 45.195 45.100 0.025 0.000 0.803 336 G HN 0.435 nan 8.290 nan 0.000 0.529 337 T N 1.756 116.354 114.554 0.073 0.000 2.871 337 T HA 0.346 4.696 4.350 0.000 0.000 0.296 337 T C 0.087 174.848 174.700 0.102 0.000 0.998 337 T CA 0.739 62.918 62.100 0.131 0.000 1.162 337 T CB 0.784 69.730 68.868 0.131 0.000 0.947 337 T HN 0.045 nan 8.240 nan 0.000 0.536 338 T N 4.919 119.537 114.554 0.106 0.000 2.893 338 T HA 0.443 4.793 4.350 0.000 0.000 0.293 338 T C -0.121 174.616 174.700 0.062 0.000 1.027 338 T CA -0.878 61.268 62.100 0.076 0.000 0.988 338 T CB 1.540 70.454 68.868 0.077 0.000 1.043 338 T HN 0.377 nan 8.240 nan 0.000 0.461 339 R N 1.789 122.338 120.500 0.081 0.000 2.407 339 R HA 0.354 4.694 4.340 0.000 0.000 0.303 339 R C -0.466 175.928 176.300 0.157 0.000 0.981 339 R CA -0.756 55.417 56.100 0.122 0.000 0.905 339 R CB 1.067 31.462 30.300 0.160 0.000 1.099 339 R HN 0.646 nan 8.270 nan 0.000 0.459 340 H N 4.340 123.401 119.070 -0.015 0.000 2.466 340 H HA 0.260 4.816 4.556 0.000 0.000 0.338 340 H C -0.397 174.817 175.328 -0.191 0.000 1.091 340 H CA -0.695 55.289 56.048 -0.107 0.000 1.207 340 H CB 0.968 30.630 29.762 -0.166 0.000 1.466 340 H HN 0.507 nan 8.280 nan 0.000 0.493 341 I N 6.236 126.269 120.570 -0.896 0.000 2.494 341 I HA 0.065 4.235 4.170 0.000 0.000 0.289 341 I C 0.850 176.562 176.117 -0.675 0.000 1.106 341 I CA -0.051 60.653 61.300 -0.995 0.000 1.369 341 I CB 0.117 37.287 38.000 -1.382 0.000 1.410 341 I HN 0.381 nan 8.210 nan 0.000 0.523 342 R N 5.575 125.899 120.500 -0.294 0.000 2.538 342 R HA 0.133 4.474 4.340 0.000 0.000 0.282 342 R C -0.480 175.775 176.300 -0.076 0.000 1.009 342 R CA 0.251 56.260 56.100 -0.151 0.000 1.063 342 R CB 0.078 30.338 30.300 -0.066 0.000 0.945 342 R HN 0.689 nan 8.270 nan 0.000 0.414 343 H N -1.936 117.132 119.070 -0.003 0.000 3.046 343 H HA 0.325 4.881 4.556 0.000 0.000 0.361 343 H C -0.942 174.400 175.328 0.025 0.000 1.235 343 H CA -1.070 55.004 56.048 0.043 0.000 1.146 343 H CB 0.758 30.608 29.762 0.146 0.000 1.859 343 H HN 0.539 nan 8.280 nan 0.000 0.548 344 S N 1.182 116.968 115.700 0.143 0.000 2.645 344 S HA 0.387 4.858 4.470 0.000 0.000 0.266 344 S C 0.191 174.885 174.600 0.157 0.000 1.258 344 S CA -1.164 57.076 58.200 0.067 0.000 0.990 344 S CB 0.768 63.985 63.200 0.029 0.000 0.967 344 S HN 0.706 nan 8.310 nan 0.000 0.556 345 R N 1.201 121.734 120.500 0.054 0.000 2.623 345 R HA 0.147 4.487 4.340 0.000 0.000 0.271 345 R C -0.168 176.141 176.300 0.015 0.000 1.043 345 R CA 0.080 56.204 56.100 0.041 0.000 1.083 345 R CB 0.070 30.349 30.300 -0.035 0.000 0.974 345 R HN 0.685 nan 8.270 nan 0.000 0.436 346 D N 2.253 122.642 120.400 -0.017 0.000 2.354 346 D HA 0.110 4.750 4.640 0.000 0.000 0.247 346 D C 0.047 176.320 176.300 -0.044 0.000 1.138 346 D CA -0.102 53.852 54.000 -0.077 0.000 0.958 346 D CB 1.168 41.864 40.800 -0.174 0.000 1.144 346 D HN 0.204 nan 8.370 nan 0.000 0.458 347 K N 0.773 121.147 120.400 -0.043 0.000 2.098 347 K HA 0.131 4.451 4.320 0.000 0.000 0.257 347 K C 0.322 176.930 176.600 0.012 0.000 0.999 347 K CA -0.631 55.650 56.287 -0.009 0.000 0.924 347 K CB 0.819 33.315 32.500 -0.007 0.000 1.028 347 K HN 0.197 nan 8.250 nan 0.000 0.466 348 K N 0.838 121.269 120.400 0.051 0.000 3.281 348 K HA -0.197 4.123 4.320 0.000 0.000 0.295 348 K C -0.479 176.221 176.600 0.167 0.000 1.233 348 K CA 0.786 57.135 56.287 0.103 0.000 0.866 348 K CB -1.722 30.843 32.500 0.109 0.000 1.265 348 K HN 0.755 nan 8.250 nan 0.000 0.482 349 N N 0.930 119.716 118.700 0.143 0.000 2.547 349 N HA 0.068 4.808 4.740 0.000 0.000 0.285 349 N C -0.962 174.687 175.510 0.231 0.000 1.600 349 N CA -0.217 52.970 53.050 0.227 0.000 0.872 349 N CB 0.628 39.212 38.487 0.163 0.000 1.412 349 N HN 0.037 nan 8.380 nan 0.000 0.489 350 E N 0.893 121.200 120.200 0.177 0.000 2.413 350 E HA 0.149 4.499 4.350 0.000 0.000 0.263 350 E C -2.290 174.448 176.600 0.230 0.000 1.015 350 E CA -1.373 55.115 56.400 0.146 0.000 0.916 350 E CB 0.279 30.042 29.700 0.105 0.000 0.947 350 E HN 0.256 nan 8.360 nan 0.000 0.440 351 P HA -0.123 nan 4.420 nan 0.000 0.260 351 P C -0.649 176.809 177.300 0.264 0.000 1.172 351 P CA 0.246 63.565 63.100 0.366 0.000 0.760 351 P CB 0.295 32.140 31.700 0.241 0.000 0.773 352 N N 5.713 124.565 118.700 0.254 0.000 2.431 352 N HA 0.065 4.805 4.740 0.000 0.000 0.265 352 N C -1.643 173.921 175.510 0.091 0.000 1.184 352 N CA -1.995 51.148 53.050 0.155 0.000 0.943 352 N CB 0.201 38.767 38.487 0.133 0.000 1.080 352 N HN 0.177 nan 8.380 nan 0.000 0.477 353 P HA -0.099 nan 4.420 nan 0.000 0.218 353 P C 0.422 177.789 177.300 0.111 0.000 1.149 353 P CA 1.325 64.502 63.100 0.128 0.000 0.817 353 P CB 0.256 32.024 31.700 0.113 0.000 0.785 354 Q N -0.654 119.176 119.800 0.049 0.000 2.444 354 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 354 Q C 2.120 178.092 176.000 -0.047 0.000 0.948 354 Q CA 0.113 55.927 55.803 0.018 0.000 0.946 354 Q CB -0.295 28.431 28.738 -0.020 0.000 1.027 354 Q HN 0.405 nan 8.270 nan 0.000 0.513 355 R N 0.230 120.653 120.500 -0.128 0.000 2.105 355 R HA -0.158 4.183 4.340 0.000 0.000 0.239 355 R C 1.394 177.596 176.300 -0.164 0.000 1.135 355 R CA 1.643 57.629 56.100 -0.189 0.000 0.967 355 R CB -0.736 29.398 30.300 -0.276 0.000 0.861 355 R HN 0.157 nan 8.270 nan 0.000 0.442 356 F N 1.809 121.817 119.950 0.097 0.000 2.186 356 F HA -0.132 4.395 4.527 0.000 0.000 0.299 356 F C 2.518 178.379 175.800 0.102 0.000 1.090 356 F CA 1.484 59.536 58.000 0.087 0.000 1.307 356 F CB -0.385 38.654 39.000 0.064 0.000 1.019 356 F HN 0.147 nan 8.300 nan 0.000 0.489 357 D N 0.436 120.987 120.400 0.251 0.000 2.117 357 D HA -0.132 4.508 4.640 0.000 0.000 0.198 357 D C 2.232 178.685 176.300 0.254 0.000 0.982 357 D CA 0.979 55.119 54.000 0.233 0.000 0.828 357 D CB 0.060 40.943 40.800 0.137 0.000 0.967 357 D HN 0.262 nan 8.370 nan 0.000 0.464 358 R N 0.397 120.955 120.500 0.096 0.000 2.075 358 R HA -0.076 4.264 4.340 0.000 0.000 0.232 358 R C 2.658 179.108 176.300 0.251 0.000 1.126 358 R CA 1.301 57.433 56.100 0.054 0.000 0.963 358 R CB -0.394 29.680 30.300 -0.376 0.000 0.858 358 R HN 0.401 nan 8.270 nan 0.000 0.435 359 I N -2.416 118.317 120.570 0.271 0.000 2.830 359 I HA 0.042 4.212 4.170 0.000 0.000 0.263 359 I C 1.983 178.219 176.117 0.198 0.000 1.230 359 I CA 1.172 62.622 61.300 0.251 0.000 1.480 359 I CB -0.196 37.907 38.000 0.171 0.000 1.095 359 I HN -0.070 nan 8.210 nan 0.000 0.455 360 A N 0.509 123.440 122.820 0.185 0.000 2.167 360 A HA -0.013 4.307 4.320 0.000 0.000 0.214 360 A C 1.246 178.739 177.584 -0.152 0.000 1.151 360 A CA 0.834 52.891 52.037 0.033 0.000 0.735 360 A CB -0.864 18.129 19.000 -0.011 0.000 0.802 360 A HN 0.660 nan 8.150 nan 0.000 0.467 361 H N -1.823 117.312 119.070 0.109 0.000 2.581 361 H HA 0.184 4.740 4.556 0.000 0.000 0.275 361 H C 1.543 176.924 175.328 0.089 0.000 1.126 361 H CA 0.519 56.610 56.048 0.072 0.000 1.097 361 H CB 0.110 29.894 29.762 0.038 0.000 1.626 361 H HN 0.268 nan 8.280 nan 0.000 0.565 362 T N 0.347 115.052 114.554 0.252 0.000 2.653 362 T HA -0.267 4.083 4.350 0.000 0.000 0.268 362 T C 2.020 176.831 174.700 0.185 0.000 1.035 362 T CA 1.779 64.038 62.100 0.264 0.000 1.154 362 T CB 0.087 69.160 68.868 0.342 0.000 0.862 362 T HN 0.422 nan 8.240 nan 0.000 0.441 363 K N 0.657 121.080 120.400 0.040 0.000 2.063 363 K HA -0.208 4.112 4.320 0.000 0.000 0.208 363 K C 2.114 178.616 176.600 -0.164 0.000 1.048 363 K CA 1.682 57.746 56.287 -0.373 0.000 0.928 363 K CB -0.023 31.897 32.500 -0.966 0.000 0.713 363 K HN 0.258 nan 8.250 nan 0.000 0.442 364 E N -0.482 119.678 120.200 -0.067 0.000 2.107 364 E HA -0.105 4.246 4.350 0.000 0.000 0.191 364 E C 1.946 178.551 176.600 0.007 0.000 0.982 364 E CA 1.824 58.212 56.400 -0.020 0.000 0.809 364 E CB -0.127 29.599 29.700 0.043 0.000 0.756 364 E HN 0.574 nan 8.360 nan 0.000 0.459 365 T N -1.234 113.346 114.554 0.043 0.000 3.035 365 T HA -0.024 4.326 4.350 0.000 0.000 0.259 365 T C 1.950 176.667 174.700 0.029 0.000 1.078 365 T CA 0.738 62.862 62.100 0.039 0.000 1.132 365 T CB -0.288 68.617 68.868 0.063 0.000 0.900 365 T HN 0.259 nan 8.240 nan 0.000 0.480 366 M N 0.878 120.499 119.600 0.035 0.000 2.202 366 M HA 0.060 4.540 4.480 0.000 0.000 0.262 366 M C 1.976 178.264 176.300 -0.020 0.000 1.063 366 M CA 1.667 56.975 55.300 0.013 0.000 1.097 366 M CB -0.980 31.640 32.600 0.033 0.000 1.382 366 M HN 0.157 nan 8.290 nan 0.000 0.413 367 L N 0.878 122.088 121.223 -0.022 0.000 2.201 367 L HA -0.066 4.274 4.340 0.000 0.000 0.212 367 L C 2.376 179.230 176.870 -0.027 0.000 1.105 367 L CA 1.336 56.157 54.840 -0.032 0.000 0.775 367 L CB -0.407 41.632 42.059 -0.033 0.000 0.913 367 L HN 0.649 nan 8.230 nan 0.000 0.440 368 S N -3.753 111.937 115.700 -0.017 0.000 2.603 368 S HA 0.093 4.563 4.470 0.000 0.000 0.232 368 S C 0.282 174.879 174.600 -0.005 0.000 1.016 368 S CA -0.597 57.597 58.200 -0.011 0.000 0.976 368 S CB 0.285 63.481 63.200 -0.006 0.000 0.921 368 S HN 0.245 nan 8.310 nan 0.000 0.516 369 D N 0.145 120.541 120.400 -0.006 0.000 2.505 369 D HA 0.572 5.212 4.640 0.000 0.000 0.250 369 D C 0.092 176.380 176.300 -0.020 0.000 1.164 369 D CA 0.169 54.170 54.000 0.001 0.000 0.870 369 D CB 1.362 42.175 40.800 0.021 0.000 1.160 369 D HN 0.429 nan 8.370 nan 0.000 0.549 370 G N 2.415 111.197 108.800 -0.032 0.000 2.534 370 G HA2 -0.108 3.852 3.960 0.000 0.000 0.142 370 G HA3 -0.108 3.852 3.960 0.000 0.000 0.142 370 G C 0.305 175.164 174.900 -0.068 0.000 1.178 370 G CA -0.144 44.909 45.100 -0.077 0.000 1.037 370 G HN 0.401 nan 8.290 nan 0.000 0.474 371 L N 1.824 122.968 121.223 -0.132 0.000 2.081 371 L HA -0.043 4.297 4.340 0.000 0.000 0.212 371 L C 2.518 179.390 176.870 0.003 0.000 1.080 371 L CA 3.160 57.967 54.840 -0.055 0.000 0.754 371 L CB -0.857 41.139 42.059 -0.104 0.000 0.893 371 L HN 0.718 nan 8.230 nan 0.000 0.433 372 N N -1.598 117.089 118.700 -0.021 0.000 2.515 372 N HA -0.090 4.650 4.740 0.000 0.000 0.185 372 N C 1.134 176.651 175.510 0.012 0.000 1.109 372 N CA 1.041 54.091 53.050 0.001 0.000 0.903 372 N CB -0.546 37.934 38.487 -0.012 0.000 0.969 372 N HN 0.498 nan 8.380 nan 0.000 0.450 373 S N -1.409 114.301 115.700 0.016 0.000 2.819 373 S HA 0.252 4.722 4.470 0.000 0.000 0.249 373 S C 0.044 174.675 174.600 0.051 0.000 1.030 373 S CA -0.841 57.375 58.200 0.028 0.000 1.052 373 S CB -0.430 62.784 63.200 0.023 0.000 1.017 373 S HN 0.166 nan 8.310 nan 0.000 0.576 374 L N 4.138 125.403 121.223 0.070 0.000 2.418 374 L HA 0.571 4.911 4.340 0.000 0.000 0.274 374 L C -0.145 176.811 176.870 0.143 0.000 1.135 374 L CA 0.957 55.875 54.840 0.129 0.000 0.870 374 L CB 0.568 42.731 42.059 0.174 0.000 1.154 374 L HN 0.454 nan 8.230 nan 0.000 0.462 375 T N 2.516 117.169 114.554 0.165 0.000 2.893 375 T HA 0.787 5.137 4.350 0.000 0.000 0.293 375 T C -0.820 174.001 174.700 0.201 0.000 1.027 375 T CA -0.503 61.642 62.100 0.074 0.000 0.988 375 T CB 1.541 70.432 68.868 0.039 0.000 1.043 375 T HN 0.705 nan 8.240 nan 0.000 0.461 376 Y N -0.783 119.551 120.300 0.057 0.000 2.741 376 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 376 Y C -1.586 174.349 175.900 0.058 0.000 1.226 376 Y CA -1.346 56.792 58.100 0.064 0.000 1.072 376 Y CB 1.258 39.755 38.460 0.061 0.000 1.331 376 Y HN 0.756 nan 8.280 nan 0.000 0.453 377 Q N 1.431 121.375 119.800 0.239 0.000 2.309 377 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 377 Q C -1.988 174.153 176.000 0.235 0.000 1.023 377 Q CA -0.778 55.111 55.803 0.143 0.000 0.758 377 Q CB 2.095 30.886 28.738 0.088 0.000 1.247 377 Q HN 0.758 nan 8.270 nan 0.000 0.455 378 V N 6.826 126.883 119.914 0.239 0.000 2.470 378 V HA 0.072 4.192 4.120 0.000 0.000 0.276 378 V C 1.047 177.220 176.094 0.132 0.000 1.040 378 V CA 0.332 62.758 62.300 0.211 0.000 1.008 378 V CB 0.501 32.451 31.823 0.211 0.000 0.990 378 V HN 0.895 nan 8.190 nan 0.000 0.477 379 L N 2.593 123.888 121.223 0.120 0.000 2.416 379 L HA 0.371 4.711 4.340 0.000 0.000 0.216 379 L C 0.385 177.302 176.870 0.079 0.000 1.098 379 L CA 0.613 55.509 54.840 0.092 0.000 0.840 379 L CB 0.206 42.321 42.059 0.093 0.000 0.981 379 L HN 0.644 nan 8.230 nan 0.000 0.462 380 D N -1.596 118.855 120.400 0.085 0.000 2.685 380 D HA 0.343 4.983 4.640 0.000 0.000 0.236 380 D C -1.497 174.841 176.300 0.064 0.000 1.233 380 D CA -0.129 53.910 54.000 0.064 0.000 0.760 380 D CB 2.737 43.574 40.800 0.062 0.000 1.410 380 D HN -0.360 nan 8.370 nan 0.000 0.439 381 V N 2.844 122.779 119.914 0.034 0.000 2.482 381 V HA 0.453 4.574 4.120 0.000 0.000 0.295 381 V C -0.654 175.410 176.094 -0.050 0.000 1.026 381 V CA -0.588 61.726 62.300 0.024 0.000 0.856 381 V CB 1.616 33.463 31.823 0.041 0.000 1.001 381 V HN 0.422 nan 8.190 nan 0.000 0.424 382 Q N 4.443 124.181 119.800 -0.103 0.000 2.330 382 Q HA 0.578 4.919 4.340 0.000 0.000 0.269 382 Q C -0.815 174.919 176.000 -0.444 0.000 1.022 382 Q CA -0.893 54.726 55.803 -0.307 0.000 0.796 382 Q CB 2.575 31.087 28.738 -0.376 0.000 1.271 382 Q HN 0.496 nan 8.270 nan 0.000 0.450 383 R N 2.639 122.859 120.500 -0.466 0.000 2.198 383 R HA 0.338 4.678 4.340 0.000 0.000 0.339 383 R C -0.971 174.984 176.300 -0.576 0.000 1.020 383 R CA -0.161 55.699 56.100 -0.400 0.000 0.864 383 R CB 0.185 30.344 30.300 -0.236 0.000 1.105 383 R HN 0.594 nan 8.270 nan 0.000 0.463 384 Y N 2.487 122.563 120.300 -0.373 0.000 2.534 384 Y HA 0.254 4.804 4.550 0.000 0.000 0.329 384 Y C -1.164 174.577 175.900 -0.266 0.000 1.154 384 Y CA -2.375 55.484 58.100 -0.402 0.000 1.192 384 Y CB 1.240 39.220 38.460 -0.800 0.000 1.275 384 Y HN 0.348 nan 8.280 nan 0.000 0.491 385 P HA -0.170 nan 4.420 nan 0.000 0.216 385 P C 0.733 178.042 177.300 0.015 0.000 1.153 385 P CA 1.824 64.923 63.100 -0.001 0.000 0.858 385 P CB 0.244 31.953 31.700 0.015 0.000 0.789 386 L N -3.797 117.494 121.223 0.113 0.000 2.640 386 L HA 0.232 4.572 4.340 0.000 0.000 0.230 386 L C 0.150 177.358 176.870 0.564 0.000 1.123 386 L CA -0.401 54.602 54.840 0.272 0.000 0.900 386 L CB -0.152 42.116 42.059 0.348 0.000 1.146 386 L HN 0.092 nan 8.230 nan 0.000 0.484 387 Y N -4.559 115.834 120.300 0.154 0.000 2.732 387 Y HA 0.441 4.991 4.550 0.000 0.000 0.342 387 Y C -0.966 174.946 175.900 0.019 0.000 1.203 387 Y CA -1.288 56.855 58.100 0.072 0.000 1.092 387 Y CB 0.651 39.146 38.460 0.059 0.000 1.345 387 Y HN -0.337 nan 8.280 nan 0.000 0.458 388 T N 2.689 117.221 114.554 -0.036 0.000 2.771 388 T HA 0.362 4.712 4.350 0.000 0.000 0.281 388 T C -1.112 173.640 174.700 0.086 0.000 0.982 388 T CA -0.569 61.462 62.100 -0.115 0.000 0.978 388 T CB 1.304 70.017 68.868 -0.260 0.000 0.930 388 T HN 0.650 nan 8.240 nan 0.000 0.447 389 Q N 3.534 123.395 119.800 0.101 0.000 2.333 389 Q HA 0.578 4.918 4.340 0.000 0.000 0.265 389 Q C -1.289 174.785 176.000 0.123 0.000 0.989 389 Q CA -0.607 55.303 55.803 0.179 0.000 0.842 389 Q CB 0.754 29.664 28.738 0.286 0.000 1.262 389 Q HN 0.638 nan 8.270 nan 0.000 0.451 390 I N 3.754 124.406 120.570 0.136 0.000 2.354 390 I HA 0.275 4.445 4.170 0.000 0.000 0.286 390 I C -0.486 175.703 176.117 0.121 0.000 1.007 390 I CA -0.545 60.830 61.300 0.125 0.000 1.167 390 I CB 1.916 39.996 38.000 0.135 0.000 1.320 390 I HN 0.556 nan 8.210 nan 0.000 0.458 391 T N 5.901 120.529 114.554 0.123 0.000 2.806 391 T HA 0.483 4.833 4.350 0.000 0.000 0.290 391 T C -0.462 174.315 174.700 0.127 0.000 0.966 391 T CA -0.375 61.806 62.100 0.135 0.000 1.060 391 T CB 1.912 70.864 68.868 0.139 0.000 0.927 391 T HN 0.320 nan 8.240 nan 0.000 0.485 392 V N 2.660 122.649 119.914 0.125 0.000 2.971 392 V HA 0.512 4.632 4.120 0.000 0.000 0.309 392 V C -1.626 174.551 176.094 0.138 0.000 1.130 392 V CA -0.992 61.389 62.300 0.135 0.000 0.964 392 V CB 2.420 34.297 31.823 0.090 0.000 1.029 392 V HN 0.856 nan 8.190 nan 0.000 0.427 393 D N 4.847 125.344 120.400 0.162 0.000 2.359 393 D HA 0.323 4.963 4.640 0.000 0.000 0.230 393 D C 0.814 177.227 176.300 0.189 0.000 1.118 393 D CA -0.277 53.815 54.000 0.153 0.000 0.844 393 D CB 1.070 41.949 40.800 0.131 0.000 1.059 393 D HN 0.631 nan 8.370 nan 0.000 0.493 394 I N 1.059 121.739 120.570 0.184 0.000 3.928 394 I HA 0.475 4.645 4.170 0.000 0.000 0.335 394 I C 0.986 177.286 176.117 0.305 0.000 1.325 394 I CA -0.357 61.073 61.300 0.217 0.000 1.107 394 I CB -0.228 37.844 38.000 0.119 0.000 1.014 394 I HN 0.447 nan 8.210 nan 0.000 0.400 395 G N 2.069 111.017 108.800 0.247 0.000 2.660 395 G HA2 -0.149 3.812 3.960 0.000 0.000 0.215 395 G HA3 -0.149 3.812 3.960 0.000 0.000 0.215 395 G C -0.189 174.783 174.900 0.119 0.000 1.345 395 G CA -0.160 45.062 45.100 0.204 0.000 0.877 395 G HN 0.730 nan 8.290 nan 0.000 0.549 396 T N -1.373 113.093 114.554 -0.146 0.000 2.887 396 T HA 0.829 5.179 4.350 0.000 0.000 0.292 396 T C -2.869 171.248 174.700 -0.972 0.000 1.087 396 T CA -0.696 61.033 62.100 -0.617 0.000 1.009 396 T CB 2.526 71.197 68.868 -0.328 0.000 1.203 396 T HN 0.840 nan 8.240 nan 0.000 0.518 397 P HA 0.328 nan 4.420 nan 0.000 0.272 397 P C -0.279 176.772 177.300 -0.416 0.000 1.223 397 P CA -0.266 62.176 63.100 -1.098 0.000 0.784 397 P CB 0.668 31.662 31.700 -1.176 0.000 0.923 398 S N 0.000 115.587 115.700 -0.189 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 398 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517