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 2aec_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 0.000 176.863 176.870 -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 0.441 nan 4.420 nan 0.000 0.277 128 P C -0.684 176.611 177.300 -0.009 0.000 1.271 128 P CA -0.516 62.579 63.100 -0.007 0.000 0.795 128 P CB 0.982 32.680 31.700 -0.003 0.000 1.101 129 A N 0.277 123.091 122.820 -0.010 0.000 2.407 129 A HA 0.274 4.594 4.320 -0.000 0.000 0.248 129 A C 0.597 178.178 177.584 -0.005 0.000 1.082 129 A CA -0.485 51.543 52.037 -0.015 0.000 0.785 129 A CB -0.436 18.551 19.000 -0.023 0.000 1.020 129 A HN 0.682 nan 8.150 nan 0.000 0.489 130 c N 2.851 121.450 118.600 -0.002 0.000 2.700 130 c HA 0.389 4.958 4.570 -0.000 0.000 0.397 130 c C -1.401 172.701 174.090 0.019 0.000 1.301 130 c CA -0.475 55.865 56.329 0.018 0.000 2.219 130 c CB -0.414 42.118 42.510 0.037 0.000 2.699 130 c HN 0.767 nan 8.230 nan 0.000 0.669 131 P HA 0.070 nan 4.420 nan 0.000 0.272 131 P C 0.473 177.800 177.300 0.045 0.000 1.223 131 P CA 0.160 63.281 63.100 0.033 0.000 0.784 131 P CB 0.471 32.194 31.700 0.038 0.000 0.923 132 E N 0.796 121.021 120.200 0.042 0.000 2.114 132 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 132 E C 0.406 177.059 176.600 0.089 0.000 1.008 132 E CA 1.258 57.692 56.400 0.057 0.000 0.810 132 E CB 0.225 29.954 29.700 0.049 0.000 0.739 132 E HN 0.584 nan 8.360 nan 0.000 0.456 133 E N 0.113 120.362 120.200 0.082 0.000 2.199 133 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 133 E C -1.403 175.246 176.600 0.083 0.000 0.899 133 E CA -0.524 55.933 56.400 0.095 0.000 0.772 133 E CB 1.695 31.456 29.700 0.102 0.000 1.155 133 E HN 0.022 nan 8.360 nan 0.000 0.408 134 S N 4.259 120.006 115.700 0.079 0.000 2.533 134 S HA 0.148 4.618 4.470 -0.000 0.000 0.282 134 S C -1.476 173.152 174.600 0.047 0.000 1.304 134 S CA -1.086 57.148 58.200 0.057 0.000 1.063 134 S CB 0.784 64.007 63.200 0.039 0.000 0.881 134 S HN 0.527 nan 8.310 nan 0.000 0.493 135 P HA 0.127 nan 4.420 nan 0.000 0.255 135 P C 0.781 178.093 177.300 0.020 0.000 1.248 135 P CA 0.268 63.391 63.100 0.038 0.000 0.807 135 P CB 0.086 31.808 31.700 0.036 0.000 1.150 136 L N -0.990 120.236 121.223 0.004 0.000 2.509 136 L HA 0.138 4.478 4.340 -0.000 0.000 0.222 136 L C 1.242 178.078 176.870 -0.056 0.000 1.123 136 L CA -0.059 54.771 54.840 -0.017 0.000 0.856 136 L CB -0.485 41.567 42.059 -0.012 0.000 0.985 136 L HN -0.113 nan 8.230 nan 0.000 0.456 137 L N 0.681 121.847 121.223 -0.096 0.000 2.485 137 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 137 L C 1.262 178.041 176.870 -0.152 0.000 1.207 137 L CA -0.190 54.519 54.840 -0.217 0.000 0.855 137 L CB 0.670 42.436 42.059 -0.487 0.000 1.114 137 L HN -0.020 nan 8.230 nan 0.000 0.485 138 V N -0.986 118.838 119.914 -0.149 0.000 3.528 138 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 138 V C 0.956 177.053 176.094 0.004 0.000 1.404 138 V CA 0.361 62.633 62.300 -0.048 0.000 1.065 138 V CB -0.456 31.340 31.823 -0.046 0.000 0.904 138 V HN 1.152 nan 8.190 nan 0.000 0.435 139 G N 1.185 109.961 108.800 -0.039 0.000 2.509 139 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 139 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 139 G C -2.551 172.383 174.900 0.057 0.000 1.152 139 G CA -0.160 45.040 45.100 0.166 0.000 0.951 139 G HN 0.565 nan 8.290 nan 0.000 0.559 140 P HA 0.396 nan 4.420 nan 0.000 0.264 140 P C 0.049 177.336 177.300 -0.022 0.000 1.183 140 P CA 0.852 63.956 63.100 0.005 0.000 0.763 140 P CB 0.333 32.032 31.700 -0.002 0.000 0.807 141 M N 2.015 121.588 119.600 -0.045 0.000 2.658 141 M HA 0.430 4.910 4.480 -0.000 0.000 0.295 141 M C -0.594 175.662 176.300 -0.073 0.000 1.248 141 M CA -0.921 54.344 55.300 -0.057 0.000 0.843 141 M CB 1.799 34.355 32.600 -0.074 0.000 1.749 141 M HN 0.026 nan 8.290 nan 0.000 0.464 142 L N 3.013 124.200 121.223 -0.060 0.000 2.275 142 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 142 L C -0.922 175.874 176.870 -0.123 0.000 1.046 142 L CA -0.717 54.076 54.840 -0.078 0.000 0.805 142 L CB 0.737 42.773 42.059 -0.038 0.000 1.193 142 L HN 0.450 nan 8.230 nan 0.000 0.426 143 I N 3.072 123.486 120.570 -0.260 0.000 2.406 143 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 143 I C -0.061 175.693 176.117 -0.606 0.000 0.999 143 I CA -0.368 60.598 61.300 -0.557 0.000 1.124 143 I CB 1.649 39.209 38.000 -0.733 0.000 1.289 143 I HN 0.683 nan 8.210 nan 0.000 0.441 144 E N 5.108 125.002 120.200 -0.510 0.000 2.317 144 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 144 E C -1.039 175.210 176.600 -0.586 0.000 0.885 144 E CA -0.427 55.680 56.400 -0.488 0.000 0.760 144 E CB 2.617 32.247 29.700 -0.116 0.000 1.227 144 E HN 0.414 nan 8.360 nan 0.000 0.434 145 F N 1.439 121.289 119.950 -0.166 0.000 2.805 145 F HA 0.142 4.669 4.527 -0.000 0.000 0.317 145 F C 1.123 176.796 175.800 -0.211 0.000 1.146 145 F CA -0.477 57.197 58.000 -0.544 0.000 1.265 145 F CB 0.392 38.972 39.000 -0.701 0.000 0.992 145 F HN 0.258 nan 8.300 nan 0.000 0.511 146 N N 0.840 119.598 118.700 0.096 0.000 2.204 146 N HA 0.080 4.819 4.740 -0.000 0.000 0.219 146 N C 0.009 175.609 175.510 0.150 0.000 1.151 146 N CA -0.021 53.107 53.050 0.129 0.000 0.867 146 N CB 0.211 38.737 38.487 0.065 0.000 1.043 146 N HN 0.163 nan 8.380 nan 0.000 0.516 147 M N -0.367 119.357 119.600 0.207 0.000 2.598 147 M HA 0.688 5.168 4.480 -0.000 0.000 0.317 147 M C -3.058 173.303 176.300 0.102 0.000 1.179 147 M CA -1.896 53.473 55.300 0.115 0.000 0.936 147 M CB 1.485 34.108 32.600 0.039 0.000 1.713 147 M HN -0.258 nan 8.290 nan 0.000 0.460 148 P HA 0.408 nan 4.420 nan 0.000 0.274 148 P C -1.069 176.109 177.300 -0.203 0.000 1.237 148 P CA -0.317 62.734 63.100 -0.083 0.000 0.793 148 P CB 1.120 32.786 31.700 -0.056 0.000 0.977 149 V N 1.840 121.585 119.914 -0.283 0.000 2.588 149 V HA 0.291 4.411 4.120 -0.000 0.000 0.304 149 V C -0.341 175.634 176.094 -0.198 0.000 1.042 149 V CA -0.325 61.774 62.300 -0.334 0.000 0.877 149 V CB 1.790 33.325 31.823 -0.480 0.000 0.996 149 V HN 0.582 nan 8.190 nan 0.000 0.425 150 D N 3.560 123.872 120.400 -0.146 0.000 2.453 150 D HA 0.380 5.019 4.640 -0.000 0.000 0.238 150 D C 0.874 177.147 176.300 -0.045 0.000 1.088 150 D CA -0.384 53.568 54.000 -0.081 0.000 0.854 150 D CB 1.534 42.297 40.800 -0.063 0.000 1.076 150 D HN 0.385 nan 8.370 nan 0.000 0.533 151 L N 2.606 123.812 121.223 -0.028 0.000 2.187 151 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 151 L C 1.962 178.840 176.870 0.012 0.000 1.100 151 L CA 0.995 55.842 54.840 0.012 0.000 0.765 151 L CB -0.113 41.962 42.059 0.026 0.000 0.904 151 L HN 0.505 nan 8.230 nan 0.000 0.437 152 E N 0.099 120.297 120.200 -0.004 0.000 2.077 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 152 E C 2.300 178.900 176.600 -0.001 0.000 0.989 152 E CA 0.951 57.349 56.400 -0.003 0.000 0.800 152 E CB -0.056 29.640 29.700 -0.007 0.000 0.746 152 E HN 0.471 nan 8.360 nan 0.000 0.452 153 L N 0.915 122.136 121.223 -0.003 0.000 2.027 153 L HA -0.154 4.185 4.340 -0.000 0.000 0.206 153 L C 2.421 179.303 176.870 0.019 0.000 1.074 153 L CA 0.942 55.783 54.840 0.002 0.000 0.745 153 L CB -0.161 41.894 42.059 -0.006 0.000 0.898 153 L HN 0.032 nan 8.230 nan 0.000 0.433 154 V N 0.470 120.408 119.914 0.039 0.000 2.324 154 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 154 V C 2.841 178.943 176.094 0.012 0.000 1.060 154 V CA 1.784 64.125 62.300 0.068 0.000 1.042 154 V CB -1.150 30.745 31.823 0.119 0.000 0.650 154 V HN 0.590 nan 8.190 nan 0.000 0.450 155 A N -0.242 122.579 122.820 0.002 0.000 1.902 155 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 155 A C 2.300 179.867 177.584 -0.029 0.000 1.181 155 A CA 2.067 54.088 52.037 -0.027 0.000 0.623 155 A CB -0.430 18.562 19.000 -0.014 0.000 0.818 155 A HN 0.573 nan 8.150 nan 0.000 0.443 156 K N -0.611 119.780 120.400 -0.014 0.000 2.057 156 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 156 K C 2.211 178.802 176.600 -0.016 0.000 1.050 156 K CA 1.557 57.836 56.287 -0.013 0.000 0.935 156 K CB -0.188 32.308 32.500 -0.007 0.000 0.715 156 K HN 0.587 nan 8.250 nan 0.000 0.439 157 Q N 0.341 120.134 119.800 -0.012 0.000 2.291 157 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 157 Q C 0.164 176.137 176.000 -0.044 0.000 0.970 157 Q CA 0.679 56.470 55.803 -0.019 0.000 0.876 157 Q CB 0.192 28.928 28.738 -0.004 0.000 0.935 157 Q HN 0.233 nan 8.270 nan 0.000 0.455 158 N N 0.229 118.896 118.700 -0.056 0.000 2.818 158 N HA 0.135 4.875 4.740 -0.000 0.000 0.301 158 N C -2.308 173.163 175.510 -0.065 0.000 1.821 158 N CA -0.950 52.050 53.050 -0.083 0.000 0.930 158 N CB 1.238 39.640 38.487 -0.142 0.000 1.263 158 N HN 0.055 nan 8.380 nan 0.000 0.487 159 P HA -0.093 nan 4.420 nan 0.000 0.217 159 P C 0.484 177.787 177.300 0.005 0.000 1.148 159 P CA 1.402 64.493 63.100 -0.016 0.000 0.828 159 P CB 0.262 31.957 31.700 -0.007 0.000 0.783 160 N N -1.546 117.179 118.700 0.041 0.000 2.398 160 N HA 0.040 4.779 4.740 -0.000 0.000 0.188 160 N C -0.349 175.263 175.510 0.171 0.000 1.122 160 N CA -0.017 53.108 53.050 0.124 0.000 0.866 160 N CB -0.008 38.637 38.487 0.263 0.000 0.970 160 N HN -0.038 nan 8.380 nan 0.000 0.462 161 V N 1.881 121.828 119.914 0.054 0.000 2.408 161 V HA 0.114 4.234 4.120 -0.000 0.000 0.267 161 V C 0.366 176.437 176.094 -0.038 0.000 1.047 161 V CA -0.346 61.956 62.300 0.003 0.000 0.937 161 V CB 0.783 32.495 31.823 -0.184 0.000 0.999 161 V HN 0.134 nan 8.190 nan 0.000 0.472 162 K N 3.564 123.938 120.400 -0.044 0.000 2.102 162 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 162 K C 0.095 176.656 176.600 -0.064 0.000 1.021 162 K CA -0.770 55.480 56.287 -0.062 0.000 0.913 162 K CB 0.341 32.790 32.500 -0.084 0.000 1.062 162 K HN 0.575 nan 8.250 nan 0.000 0.485 163 M N 1.340 120.903 119.600 -0.063 0.000 2.255 163 M HA 0.061 4.541 4.480 -0.000 0.000 0.356 163 M C 0.828 177.081 176.300 -0.077 0.000 1.338 163 M CA 1.676 56.937 55.300 -0.065 0.000 0.962 163 M CB -0.673 31.887 32.600 -0.066 0.000 1.877 163 M HN 0.794 nan 8.290 nan 0.000 0.463 164 G N 2.706 111.456 108.800 -0.083 0.000 2.176 164 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.253 164 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.253 164 G C 0.983 175.843 174.900 -0.066 0.000 0.979 164 G CA 0.364 45.398 45.100 -0.109 0.000 0.641 164 G HN 2.181 nan 8.290 nan 0.000 0.530 165 G N -0.927 107.879 108.800 0.010 0.000 2.289 165 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.280 165 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.280 165 G C 0.125 175.056 174.900 0.052 0.000 1.089 165 G CA 0.797 45.980 45.100 0.139 0.000 0.939 165 G HN 0.834 nan 8.290 nan 0.000 0.499 166 R N -0.866 119.588 120.500 -0.077 0.000 2.532 166 R HA 0.748 5.088 4.340 -0.000 0.000 0.295 166 R C -0.844 175.313 176.300 -0.238 0.000 0.968 166 R CA -0.819 55.164 56.100 -0.193 0.000 0.916 166 R CB 1.888 32.081 30.300 -0.179 0.000 1.124 166 R HN 0.511 nan 8.270 nan 0.000 0.463 167 Y N -0.292 119.658 120.300 -0.584 0.000 2.521 167 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 167 Y C -1.910 173.802 175.900 -0.313 0.000 1.121 167 Y CA -0.617 57.208 58.100 -0.458 0.000 1.037 167 Y CB 2.007 40.158 38.460 -0.515 0.000 1.330 167 Y HN 0.754 nan 8.280 nan 0.000 0.452 168 A N 6.304 128.490 122.820 -1.057 0.000 2.520 168 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 168 A C -3.148 173.874 177.584 -0.937 0.000 1.051 168 A CA -1.808 49.829 52.037 -0.667 0.000 0.690 168 A CB 1.684 20.480 19.000 -0.339 0.000 1.281 168 A HN 0.424 nan 8.150 nan 0.000 0.402 169 P HA 0.120 nan 4.420 nan 0.000 0.268 169 P C 0.278 177.472 177.300 -0.178 0.000 1.205 169 P CA -0.113 62.867 63.100 -0.201 0.000 0.771 169 P CB 0.733 32.459 31.700 0.044 0.000 0.858 170 R N 1.817 122.249 120.500 -0.112 0.000 2.276 170 R HA 0.072 4.412 4.340 -0.000 0.000 0.196 170 R C 0.325 176.602 176.300 -0.040 0.000 0.961 170 R CA 0.708 56.758 56.100 -0.084 0.000 1.024 170 R CB -0.183 30.080 30.300 -0.063 0.000 0.940 170 R HN 0.237 nan 8.270 nan 0.000 0.480 171 D N 0.658 121.049 120.400 -0.015 0.000 2.367 171 D HA 0.084 4.724 4.640 -0.000 0.000 0.207 171 D C 0.483 176.781 176.300 -0.003 0.000 1.034 171 D CA 0.502 54.500 54.000 -0.003 0.000 0.861 171 D CB 0.791 41.598 40.800 0.012 0.000 0.943 171 D HN 0.382 nan 8.370 nan 0.000 0.515 172 c N -1.711 116.886 118.600 -0.005 0.000 3.311 172 c HA 0.636 5.206 4.570 -0.000 0.000 0.325 172 c C -0.499 173.585 174.090 -0.010 0.000 1.352 172 c CA -1.078 55.249 56.329 -0.003 0.000 1.308 172 c CB 1.201 43.718 42.510 0.011 0.000 1.619 172 c HN -0.133 nan 8.230 nan 0.000 0.469 173 V N 2.571 122.478 119.914 -0.012 0.000 2.385 173 V HA 0.505 4.625 4.120 -0.000 0.000 0.269 173 V C 0.726 176.811 176.094 -0.016 0.000 1.043 173 V CA 0.429 62.719 62.300 -0.016 0.000 0.906 173 V CB 1.124 32.935 31.823 -0.021 0.000 0.995 173 V HN 1.018 nan 8.190 nan 0.000 0.467 174 S N 6.954 122.655 115.700 0.001 0.000 2.545 174 S HA 0.362 4.832 4.470 -0.000 0.000 0.275 174 S C -0.836 173.721 174.600 -0.072 0.000 1.299 174 S CA -1.107 57.091 58.200 -0.004 0.000 1.048 174 S CB 1.187 64.443 63.200 0.093 0.000 0.938 174 S HN 0.720 nan 8.310 nan 0.000 0.496 175 P HA 0.082 nan 4.420 nan 0.000 0.245 175 P C -0.555 176.578 177.300 -0.279 0.000 1.206 175 P CA 0.293 63.225 63.100 -0.281 0.000 0.781 175 P CB 0.004 31.470 31.700 -0.390 0.000 0.994 176 H N 1.245 120.342 119.070 0.045 0.000 2.685 176 H HA 0.341 4.897 4.556 -0.000 0.000 0.286 176 H C -0.059 175.340 175.328 0.118 0.000 1.102 176 H CA -0.348 55.736 56.048 0.060 0.000 1.254 176 H CB 0.602 30.396 29.762 0.054 0.000 1.397 176 H HN 0.043 nan 8.280 nan 0.000 0.473 177 K N 3.094 123.620 120.400 0.210 0.000 2.296 177 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 177 K C -0.570 176.201 176.600 0.286 0.000 1.088 177 K CA -0.363 56.083 56.287 0.265 0.000 0.980 177 K CB 1.015 33.596 32.500 0.136 0.000 1.430 177 K HN 0.214 nan 8.250 nan 0.000 0.441 178 V N 1.913 122.021 119.914 0.324 0.000 2.435 178 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 178 V C -0.069 175.998 176.094 -0.045 0.000 1.030 178 V CA -1.095 61.269 62.300 0.106 0.000 0.881 178 V CB 1.482 33.379 31.823 0.123 0.000 0.983 178 V HN 0.695 nan 8.190 nan 0.000 0.445 179 A N 6.123 128.579 122.820 -0.606 0.000 2.288 179 A HA 0.830 5.150 4.320 -0.000 0.000 0.320 179 A C -0.542 176.852 177.584 -0.316 0.000 1.217 179 A CA -0.505 51.072 52.037 -0.766 0.000 0.840 179 A CB 0.414 18.581 19.000 -1.387 0.000 1.179 179 A HN 0.804 nan 8.150 nan 0.000 0.504 180 I N 4.166 124.722 120.570 -0.024 0.000 2.312 180 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 180 I C -0.670 175.463 176.117 0.026 0.000 1.008 180 I CA -0.460 60.852 61.300 0.020 0.000 1.226 180 I CB 1.094 39.206 38.000 0.187 0.000 1.371 180 I HN 0.401 nan 8.210 nan 0.000 0.468 181 I N 7.739 128.270 120.570 -0.065 0.000 2.339 181 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 181 I C -0.012 176.132 176.117 0.044 0.000 0.994 181 I CA -0.501 60.811 61.300 0.020 0.000 1.191 181 I CB 1.224 39.254 38.000 0.050 0.000 1.343 181 I HN 0.433 nan 8.210 nan 0.000 0.458 182 I N 8.302 128.869 120.570 -0.004 0.000 2.382 182 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 182 I C -2.247 173.937 176.117 0.111 0.000 1.002 182 I CA -1.888 59.389 61.300 -0.037 0.000 1.135 182 I CB 2.305 40.128 38.000 -0.295 0.000 1.288 182 I HN 0.267 nan 8.210 nan 0.000 0.448 183 P HA 0.219 nan 4.420 nan 0.000 0.276 183 P C -1.127 176.436 177.300 0.437 0.000 1.230 183 P CA 0.096 63.362 63.100 0.277 0.000 0.776 183 P CB 1.009 32.867 31.700 0.264 0.000 0.888 184 F N 2.721 122.846 119.950 0.291 0.000 2.665 184 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 184 F C -1.167 174.812 175.800 0.298 0.000 1.112 184 F CA -0.830 57.309 58.000 0.233 0.000 0.972 184 F CB 2.203 41.254 39.000 0.085 0.000 1.295 184 F HN 0.325 nan 8.300 nan 0.000 0.440 185 R N 4.688 124.907 120.500 -0.468 0.000 2.937 185 R HA 0.190 4.529 4.340 -0.000 0.000 0.273 185 R C -0.975 174.915 176.300 -0.682 0.000 1.176 185 R CA -0.137 55.770 56.100 -0.321 0.000 1.132 185 R CB 0.835 31.201 30.300 0.109 0.000 1.270 185 R HN 0.981 nan 8.270 nan 0.000 0.425 186 N N 2.649 121.008 118.700 -0.569 0.000 2.740 186 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 186 N C -0.710 174.470 175.510 -0.550 0.000 1.062 186 N CA 0.412 53.223 53.050 -0.398 0.000 0.704 186 N CB 0.040 38.384 38.487 -0.238 0.000 0.968 186 N HN 0.530 nan 8.380 nan 0.000 0.547 187 R N 0.807 120.791 120.500 -0.859 0.000 2.734 187 R HA 0.075 4.414 4.340 -0.000 0.000 0.395 187 R C 0.987 177.250 176.300 -0.062 0.000 1.096 187 R CA -0.294 55.468 56.100 -0.563 0.000 1.071 187 R CB 0.531 30.474 30.300 -0.595 0.000 1.348 187 R HN 0.377 nan 8.270 nan 0.000 0.600 188 Q N 1.389 121.240 119.800 0.086 0.000 2.096 188 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 188 Q C 1.702 177.756 176.000 0.091 0.000 0.982 188 Q CA 1.958 57.886 55.803 0.210 0.000 0.850 188 Q CB 0.175 28.998 28.738 0.142 0.000 0.901 188 Q HN 0.447 nan 8.270 nan 0.000 0.422 189 E N -1.268 118.941 120.200 0.014 0.000 2.051 189 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 189 E C 1.849 178.568 176.600 0.198 0.000 0.991 189 E CA 1.276 57.697 56.400 0.036 0.000 0.799 189 E CB -0.164 29.555 29.700 0.031 0.000 0.748 189 E HN 0.668 nan 8.360 nan 0.000 0.449 190 H N -0.411 118.730 119.070 0.118 0.000 2.353 190 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 190 H C 2.296 177.765 175.328 0.235 0.000 1.090 190 H CA 0.875 57.029 56.048 0.176 0.000 1.327 190 H CB 0.058 29.835 29.762 0.024 0.000 1.383 190 H HN 0.171 nan 8.280 nan 0.000 0.508 191 L N 1.840 123.252 121.223 0.314 0.000 2.079 191 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 191 L C 1.879 178.866 176.870 0.195 0.000 1.081 191 L CA 1.700 56.668 54.840 0.214 0.000 0.752 191 L CB -0.328 41.778 42.059 0.078 0.000 0.896 191 L HN 0.054 nan 8.230 nan 0.000 0.433 192 K N -1.535 118.926 120.400 0.102 0.000 2.026 192 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 192 K C 2.103 178.755 176.600 0.086 0.000 1.048 192 K CA 2.135 58.431 56.287 0.015 0.000 0.929 192 K CB -0.508 31.903 32.500 -0.148 0.000 0.713 192 K HN 0.361 nan 8.250 nan 0.000 0.439 193 Y N -0.741 119.711 120.300 0.253 0.000 2.181 193 Y HA -0.274 4.275 4.550 -0.000 0.000 0.288 193 Y C 2.383 178.549 175.900 0.442 0.000 1.146 193 Y CA 1.077 59.396 58.100 0.366 0.000 1.164 193 Y CB -0.273 38.448 38.460 0.434 0.000 0.982 193 Y HN 0.234 nan 8.280 nan 0.000 0.515 194 W N 0.772 122.289 121.300 0.362 0.000 2.335 194 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 194 W C 1.882 178.497 176.519 0.159 0.000 1.213 194 W CA 1.994 59.483 57.345 0.240 0.000 1.274 194 W CB -0.481 29.054 29.460 0.124 0.000 1.148 194 W HN -0.027 nan 8.180 nan 0.000 0.498 195 L N -0.910 120.586 121.223 0.455 0.000 2.046 195 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 195 L C 2.426 179.405 176.870 0.182 0.000 1.077 195 L CA 1.670 56.708 54.840 0.331 0.000 0.747 195 L CB -1.416 40.868 42.059 0.374 0.000 0.896 195 L HN 0.090 nan 8.230 nan 0.000 0.432 196 Y N -0.242 120.069 120.300 0.019 0.000 2.165 196 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 196 Y C 2.285 178.037 175.900 -0.247 0.000 1.155 196 Y CA 1.607 59.622 58.100 -0.142 0.000 1.164 196 Y CB -0.421 37.881 38.460 -0.263 0.000 0.978 196 Y HN 0.062 nan 8.280 nan 0.000 0.513 197 Y N -1.651 118.572 120.300 -0.128 0.000 2.269 197 Y HA -0.125 4.425 4.550 -0.000 0.000 0.294 197 Y C 2.302 177.926 175.900 -0.461 0.000 1.120 197 Y CA 0.385 58.294 58.100 -0.319 0.000 1.159 197 Y CB -0.124 38.247 38.460 -0.149 0.000 1.024 197 Y HN 0.061 nan 8.280 nan 0.000 0.532 198 L N -0.560 120.349 121.223 -0.523 0.000 2.109 198 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 198 L C 2.252 178.771 176.870 -0.584 0.000 1.086 198 L CA 1.741 56.098 54.840 -0.806 0.000 0.760 198 L CB -1.369 39.714 42.059 -1.627 0.000 0.910 198 L HN 0.392 nan 8.230 nan 0.000 0.437 199 H N 0.088 118.944 119.070 -0.357 0.000 2.319 199 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 199 H C -0.328 174.849 175.328 -0.251 0.000 1.097 199 H CA 1.892 57.819 56.048 -0.202 0.000 1.285 199 H CB -1.391 28.337 29.762 -0.056 0.000 1.368 199 H HN 0.261 nan 8.280 nan 0.000 0.495 200 P HA -0.100 nan 4.420 nan 0.000 0.217 200 P C 1.987 179.150 177.300 -0.228 0.000 1.150 200 P CA 0.793 63.777 63.100 -0.193 0.000 0.832 200 P CB 0.083 31.651 31.700 -0.220 0.000 0.787 201 V N -0.466 119.276 119.914 -0.287 0.000 2.358 201 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 201 V C 2.383 178.279 176.094 -0.329 0.000 1.047 201 V CA 1.608 63.721 62.300 -0.312 0.000 1.035 201 V CB -1.261 30.325 31.823 -0.395 0.000 0.658 201 V HN 0.060 nan 8.190 nan 0.000 0.452 202 L N -0.539 120.423 121.223 -0.435 0.000 2.131 202 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 202 L C 2.626 179.353 176.870 -0.238 0.000 1.092 202 L CA 1.546 56.090 54.840 -0.492 0.000 0.759 202 L CB -0.642 40.775 42.059 -1.070 0.000 0.903 202 L HN 0.374 nan 8.230 nan 0.000 0.435 203 Q N -0.325 119.341 119.800 -0.223 0.000 2.083 203 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 203 Q C 2.366 178.310 176.000 -0.094 0.000 0.969 203 Q CA 1.043 56.675 55.803 -0.285 0.000 0.838 203 Q CB -0.049 28.331 28.738 -0.596 0.000 0.900 203 Q HN 0.412 nan 8.270 nan 0.000 0.436 204 R N 0.646 121.075 120.500 -0.120 0.000 2.120 204 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 204 R C 1.803 178.081 176.300 -0.037 0.000 1.123 204 R CA 1.001 57.056 56.100 -0.074 0.000 0.975 204 R CB -0.036 30.196 30.300 -0.113 0.000 0.866 204 R HN 0.389 nan 8.270 nan 0.000 0.446 205 Q N 0.533 120.304 119.800 -0.048 0.000 2.482 205 Q HA -0.045 4.295 4.340 -0.000 0.000 0.209 205 Q C -0.275 175.780 176.000 0.091 0.000 0.961 205 Q CA 0.126 55.926 55.803 -0.005 0.000 0.945 205 Q CB 0.295 29.006 28.738 -0.045 0.000 1.012 205 Q HN 0.271 nan 8.270 nan 0.000 0.515 206 Q N 0.209 120.095 119.800 0.143 0.000 2.451 206 Q HA -0.197 4.142 4.340 -0.000 0.000 0.305 206 Q C -0.933 175.240 176.000 0.288 0.000 1.345 206 Q CA 0.322 56.266 55.803 0.235 0.000 0.854 206 Q CB -1.936 26.900 28.738 0.164 0.000 1.162 206 Q HN 0.412 nan 8.270 nan 0.000 0.440 207 L N -0.077 121.364 121.223 0.363 0.000 2.360 207 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 207 L C 0.539 177.700 176.870 0.484 0.000 1.057 207 L CA -0.816 54.264 54.840 0.400 0.000 0.803 207 L CB 0.769 43.030 42.059 0.337 0.000 1.207 207 L HN -0.018 nan 8.230 nan 0.000 0.445 208 D N 1.703 122.314 120.400 0.353 0.000 2.485 208 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 208 D C -1.062 175.445 176.300 0.346 0.000 1.112 208 D CA -0.128 54.006 54.000 0.223 0.000 0.911 208 D CB 0.135 41.039 40.800 0.173 0.000 1.019 208 D HN 0.330 nan 8.370 nan 0.000 0.516 209 Y N 0.632 121.078 120.300 0.243 0.000 2.633 209 Y HA 0.865 5.414 4.550 -0.000 0.000 0.339 209 Y C -0.312 175.757 175.900 0.282 0.000 1.045 209 Y CA -1.403 56.866 58.100 0.281 0.000 1.098 209 Y CB 1.385 39.978 38.460 0.222 0.000 1.296 209 Y HN 0.198 nan 8.280 nan 0.000 0.494 210 G N 1.762 110.837 108.800 0.458 0.000 2.682 210 G HA2 0.593 4.553 3.960 -0.000 0.000 0.300 210 G HA3 0.593 4.553 3.960 -0.000 0.000 0.300 210 G C -2.006 173.030 174.900 0.228 0.000 1.391 210 G CA -0.916 44.349 45.100 0.274 0.000 0.990 210 G HN 0.537 nan 8.290 nan 0.000 0.501 211 I N 1.323 121.932 120.570 0.065 0.000 2.359 211 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 211 I C -1.042 174.908 176.117 -0.277 0.000 0.987 211 I CA -1.296 60.039 61.300 0.059 0.000 1.225 211 I CB 0.971 39.101 38.000 0.217 0.000 1.366 211 I HN 0.375 nan 8.210 nan 0.000 0.466 212 Y N 4.669 124.990 120.300 0.034 0.000 2.326 212 Y HA 0.440 4.990 4.550 -0.000 0.000 0.329 212 Y C 0.003 175.890 175.900 -0.022 0.000 0.973 212 Y CA -0.873 57.247 58.100 0.033 0.000 1.162 212 Y CB 2.009 40.469 38.460 0.001 0.000 1.147 212 Y HN 0.184 nan 8.280 nan 0.000 0.456 213 V N 5.690 125.663 119.914 0.098 0.000 2.350 213 V HA 0.308 4.427 4.120 -0.000 0.000 0.276 213 V C -0.240 175.884 176.094 0.050 0.000 1.028 213 V CA -0.658 61.614 62.300 -0.046 0.000 0.860 213 V CB 0.900 32.555 31.823 -0.280 0.000 0.990 213 V HN 0.500 nan 8.190 nan 0.000 0.453 214 I N 4.553 125.182 120.570 0.098 0.000 2.287 214 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 214 I C 0.299 176.536 176.117 0.200 0.000 1.069 214 I CA -0.329 61.044 61.300 0.122 0.000 1.237 214 I CB 0.363 38.415 38.000 0.087 0.000 1.418 214 I HN 0.561 nan 8.210 nan 0.000 0.481 215 N N 5.547 124.370 118.700 0.205 0.000 2.408 215 N HA 0.043 4.782 4.740 -0.000 0.000 0.257 215 N C -0.116 175.547 175.510 0.255 0.000 1.064 215 N CA -0.104 53.148 53.050 0.337 0.000 0.952 215 N CB 0.827 39.489 38.487 0.291 0.000 1.093 215 N HN 0.513 nan 8.380 nan 0.000 0.490 216 Q N 3.119 123.091 119.800 0.286 0.000 2.307 216 Q HA 0.372 4.711 4.340 -0.000 0.000 0.261 216 Q C -0.473 175.649 176.000 0.203 0.000 1.051 216 Q CA -0.734 55.189 55.803 0.200 0.000 0.911 216 Q CB 0.437 29.288 28.738 0.189 0.000 1.227 216 Q HN 0.736 nan 8.270 nan 0.000 0.418 217 A N 3.601 126.519 122.820 0.164 0.000 2.425 217 A HA 0.603 4.923 4.320 -0.000 0.000 0.242 217 A C 0.679 178.348 177.584 0.141 0.000 1.077 217 A CA 0.616 52.741 52.037 0.147 0.000 0.781 217 A CB -0.148 18.928 19.000 0.127 0.000 1.020 217 A HN 1.196 nan 8.150 nan 0.000 0.494 218 G N 0.309 109.182 108.800 0.122 0.000 2.760 218 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.246 218 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.246 218 G C -0.386 174.582 174.900 0.114 0.000 1.359 218 G CA 0.087 45.252 45.100 0.108 0.000 0.861 218 G HN 0.836 nan 8.290 nan 0.000 0.541 219 D N 0.537 120.995 120.400 0.097 0.000 2.650 219 D HA 0.245 4.885 4.640 -0.000 0.000 0.265 219 D C 1.241 177.599 176.300 0.096 0.000 1.339 219 D CA 0.766 54.822 54.000 0.092 0.000 0.816 219 D CB 0.527 41.366 40.800 0.064 0.000 1.091 219 D HN 0.784 nan 8.370 nan 0.000 0.483 220 T N -1.945 112.677 114.554 0.114 0.000 2.884 220 T HA 0.402 4.751 4.350 -0.000 0.000 0.277 220 T C 0.798 175.601 174.700 0.172 0.000 0.976 220 T CA -0.735 61.427 62.100 0.103 0.000 0.956 220 T CB 1.665 70.568 68.868 0.058 0.000 1.113 220 T HN 0.018 nan 8.240 nan 0.000 0.554 221 I N 1.329 121.996 120.570 0.161 0.000 2.906 221 I HA 0.048 4.218 4.170 -0.000 0.000 0.301 221 I C -0.075 176.300 176.117 0.430 0.000 1.221 221 I CA -0.185 61.276 61.300 0.268 0.000 1.435 221 I CB -0.024 38.112 38.000 0.227 0.000 1.345 221 I HN 0.556 nan 8.210 nan 0.000 0.558 222 F N 8.464 128.559 119.950 0.241 0.000 2.506 222 F HA 0.147 4.674 4.527 -0.000 0.000 0.351 222 F C 0.545 176.478 175.800 0.222 0.000 1.136 222 F CA 0.149 58.275 58.000 0.209 0.000 1.298 222 F CB 0.275 39.360 39.000 0.142 0.000 1.145 222 F HN 0.498 nan 8.300 nan 0.000 0.593 223 N N 5.229 123.629 118.700 -0.501 0.000 2.727 223 N HA 0.132 4.872 4.740 -0.000 0.000 0.252 223 N C 0.846 175.968 175.510 -0.648 0.000 1.283 223 N CA -0.302 52.446 53.050 -0.503 0.000 0.782 223 N CB 0.429 38.478 38.487 -0.730 0.000 1.199 223 N HN 0.858 nan 8.380 nan 0.000 0.520 224 R N 2.020 122.248 120.500 -0.453 0.000 2.097 224 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 224 R C 1.539 177.736 176.300 -0.171 0.000 1.135 224 R CA 2.314 58.278 56.100 -0.227 0.000 0.934 224 R CB -0.081 30.266 30.300 0.078 0.000 0.846 224 R HN 0.444 nan 8.270 nan 0.000 0.431 225 A N 0.768 123.479 122.820 -0.181 0.000 1.969 225 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 225 A C 2.093 179.637 177.584 -0.067 0.000 1.169 225 A CA 1.597 53.567 52.037 -0.112 0.000 0.635 225 A CB -0.427 18.463 19.000 -0.183 0.000 0.810 225 A HN 0.435 nan 8.150 nan 0.000 0.445 226 K N -0.306 119.976 120.400 -0.197 0.000 2.097 226 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 226 K C 1.765 178.287 176.600 -0.130 0.000 1.050 226 K CA 1.009 57.193 56.287 -0.172 0.000 0.938 226 K CB -0.271 32.055 32.500 -0.289 0.000 0.718 226 K HN 0.488 nan 8.250 nan 0.000 0.442 227 L N 0.864 121.990 121.223 -0.162 0.000 2.083 227 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 227 L C 2.262 179.125 176.870 -0.012 0.000 1.083 227 L CA 0.940 55.713 54.840 -0.111 0.000 0.752 227 L CB -0.393 41.591 42.059 -0.125 0.000 0.899 227 L HN 0.208 nan 8.230 nan 0.000 0.433 228 L N -0.392 120.870 121.223 0.065 0.000 2.046 228 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 228 L C 2.368 179.320 176.870 0.138 0.000 1.077 228 L CA 1.047 56.012 54.840 0.208 0.000 0.747 228 L CB -0.705 41.523 42.059 0.282 0.000 0.896 228 L HN 0.367 nan 8.230 nan 0.000 0.432 229 N N -0.133 118.605 118.700 0.062 0.000 2.166 229 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 229 N C 1.904 177.431 175.510 0.029 0.000 1.019 229 N CA 1.118 54.209 53.050 0.067 0.000 0.856 229 N CB -0.392 38.125 38.487 0.050 0.000 0.993 229 N HN 0.100 nan 8.380 nan 0.000 0.426 230 V N 0.854 120.687 119.914 -0.134 0.000 2.343 230 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 230 V C 2.442 178.424 176.094 -0.186 0.000 1.051 230 V CA 2.042 64.097 62.300 -0.408 0.000 1.036 230 V CB -1.260 30.199 31.823 -0.607 0.000 0.654 230 V HN 0.340 nan 8.190 nan 0.000 0.451 231 G N -0.714 108.047 108.800 -0.065 0.000 2.446 231 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 231 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 231 G C 1.560 176.408 174.900 -0.087 0.000 1.168 231 G CA 1.170 46.247 45.100 -0.038 0.000 0.771 231 G HN 0.506 nan 8.290 nan 0.000 0.551 232 F N 1.207 121.011 119.950 -0.245 0.000 2.069 232 F HA -0.109 4.417 4.527 -0.000 0.000 0.298 232 F C 2.949 178.564 175.800 -0.309 0.000 1.113 232 F CA 2.286 59.971 58.000 -0.525 0.000 1.214 232 F CB -0.265 38.164 39.000 -0.951 0.000 0.978 232 F HN 0.162 nan 8.300 nan 0.000 0.474 233 Q N -0.155 119.622 119.800 -0.038 0.000 2.084 233 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 233 Q C 2.127 178.088 176.000 -0.065 0.000 0.978 233 Q CA 1.590 57.372 55.803 -0.035 0.000 0.844 233 Q CB -0.216 28.663 28.738 0.235 0.000 0.898 233 Q HN 0.497 nan 8.270 nan 0.000 0.426 234 E N 0.301 120.468 120.200 -0.055 0.000 2.072 234 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 234 E C 1.896 178.424 176.600 -0.119 0.000 0.982 234 E CA 0.895 57.277 56.400 -0.031 0.000 0.803 234 E CB -0.152 29.546 29.700 -0.004 0.000 0.755 234 E HN 0.290 nan 8.360 nan 0.000 0.453 235 A N 1.363 123.984 122.820 -0.333 0.000 1.972 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 235 A C 2.323 179.926 177.584 0.031 0.000 1.169 235 A CA 0.892 52.629 52.037 -0.499 0.000 0.635 235 A CB -0.680 17.742 19.000 -0.964 0.000 0.810 235 A HN 0.175 nan 8.150 nan 0.000 0.446 236 L N -0.930 120.273 121.223 -0.033 0.000 2.191 236 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 236 L C 2.294 179.178 176.870 0.024 0.000 1.103 236 L CA 1.327 56.174 54.840 0.011 0.000 0.769 236 L CB -0.300 41.636 42.059 -0.205 0.000 0.908 236 L HN 0.384 nan 8.230 nan 0.000 0.438 237 K N -0.593 119.823 120.400 0.026 0.000 2.365 237 K HA -0.115 4.205 4.320 -0.000 0.000 0.199 237 K C 1.223 177.873 176.600 0.083 0.000 1.045 237 K CA 0.723 57.037 56.287 0.045 0.000 0.962 237 K CB 0.071 32.602 32.500 0.053 0.000 0.759 237 K HN 0.201 nan 8.250 nan 0.000 0.469 238 D N -1.029 119.460 120.400 0.147 0.000 2.201 238 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 238 D C -0.368 176.044 176.300 0.186 0.000 0.961 238 D CA 0.958 55.081 54.000 0.204 0.000 0.861 238 D CB 0.358 41.391 40.800 0.388 0.000 0.997 238 D HN -0.010 nan 8.370 nan 0.000 0.486 239 Y N -0.526 119.710 120.300 -0.106 0.000 2.677 239 Y HA 0.192 4.742 4.550 -0.000 0.000 0.334 239 Y C -1.521 174.174 175.900 -0.342 0.000 1.196 239 Y CA -1.417 56.482 58.100 -0.334 0.000 1.059 239 Y CB 1.328 39.377 38.460 -0.684 0.000 1.315 239 Y HN -0.319 nan 8.280 nan 0.000 0.455 240 D N 2.295 122.192 120.400 -0.838 0.000 2.767 240 D HA 0.095 4.735 4.640 -0.000 0.000 0.231 240 D C -0.991 175.008 176.300 -0.503 0.000 1.105 240 D CA 0.398 54.062 54.000 -0.561 0.000 1.024 240 D CB -1.094 39.406 40.800 -0.500 0.000 1.123 240 D HN 0.355 nan 8.370 nan 0.000 0.470 241 Y N -0.127 120.058 120.300 -0.192 0.000 2.497 241 Y HA 0.115 4.665 4.550 -0.000 0.000 0.334 241 Y C 2.124 177.935 175.900 -0.149 0.000 1.199 241 Y CA 0.225 58.216 58.100 -0.182 0.000 1.425 241 Y CB 1.055 39.306 38.460 -0.349 0.000 1.291 241 Y HN 0.199 nan 8.280 nan 0.000 0.562 242 T N -2.339 112.232 114.554 0.027 0.000 3.091 242 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 242 T C -0.320 174.448 174.700 0.113 0.000 0.996 242 T CA -0.325 61.841 62.100 0.110 0.000 0.897 242 T CB -0.354 68.561 68.868 0.079 0.000 1.109 242 T HN 0.575 nan 8.240 nan 0.000 0.534 243 c N 1.128 119.642 118.600 -0.144 0.000 2.782 243 c HA 0.816 5.386 4.570 -0.000 0.000 0.328 243 c C -2.145 171.580 174.090 -0.608 0.000 1.145 243 c CA -1.172 55.092 56.329 -0.107 0.000 1.358 243 c CB 0.226 42.745 42.510 0.015 0.000 1.841 243 c HN 0.476 nan 8.230 nan 0.000 0.477 244 F N 4.638 124.560 119.950 -0.046 0.000 2.507 244 F HA 0.563 5.090 4.527 -0.000 0.000 0.328 244 F C 0.060 175.597 175.800 -0.438 0.000 1.136 244 F CA -0.718 57.079 58.000 -0.339 0.000 0.930 244 F CB 1.942 40.643 39.000 -0.499 0.000 1.166 244 F HN 0.333 nan 8.300 nan 0.000 0.436 245 V N 4.379 124.087 119.914 -0.343 0.000 2.370 245 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 245 V C -0.598 175.276 176.094 -0.367 0.000 1.029 245 V CA -0.740 61.427 62.300 -0.221 0.000 0.870 245 V CB 1.023 32.810 31.823 -0.060 0.000 0.984 245 V HN 0.471 nan 8.190 nan 0.000 0.451 246 F N 3.245 123.267 119.950 0.120 0.000 2.388 246 F HA 0.582 5.109 4.527 -0.000 0.000 0.358 246 F C 0.539 176.375 175.800 0.060 0.000 1.122 246 F CA -0.108 57.965 58.000 0.123 0.000 1.056 246 F CB 1.807 40.934 39.000 0.212 0.000 1.155 246 F HN 0.426 nan 8.300 nan 0.000 0.461 247 S N 2.640 118.453 115.700 0.189 0.000 2.557 247 S HA 0.387 4.857 4.470 -0.000 0.000 0.291 247 S C -0.880 173.790 174.600 0.115 0.000 1.116 247 S CA -0.943 57.357 58.200 0.167 0.000 0.992 247 S CB 0.716 64.087 63.200 0.285 0.000 1.028 247 S HN 0.476 nan 8.310 nan 0.000 0.484 248 D N 2.522 123.009 120.400 0.146 0.000 2.382 248 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 248 D C 1.292 177.648 176.300 0.093 0.000 1.146 248 D CA -0.109 53.972 54.000 0.135 0.000 0.897 248 D CB 1.256 42.163 40.800 0.179 0.000 1.197 248 D HN 0.302 nan 8.370 nan 0.000 0.432 249 V N 1.250 121.195 119.914 0.051 0.000 2.970 249 V HA -0.173 3.947 4.120 -0.000 0.000 0.260 249 V C 0.688 176.870 176.094 0.146 0.000 1.100 249 V CA 1.558 63.864 62.300 0.010 0.000 1.122 249 V CB -0.306 31.576 31.823 0.099 0.000 0.721 249 V HN 0.506 nan 8.190 nan 0.000 0.483 250 D N -0.882 119.557 120.400 0.065 0.000 2.424 250 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 250 D C 0.085 176.331 176.300 -0.091 0.000 1.150 250 D CA -0.037 53.856 54.000 -0.178 0.000 0.831 250 D CB -0.267 40.241 40.800 -0.487 0.000 0.981 250 D HN 0.396 nan 8.370 nan 0.000 0.500 251 L N 1.000 122.329 121.223 0.178 0.000 2.325 251 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 251 L C -0.719 176.295 176.870 0.240 0.000 1.004 251 L CA -0.896 54.065 54.840 0.201 0.000 0.823 251 L CB 1.839 44.044 42.059 0.244 0.000 1.236 251 L HN -0.071 nan 8.230 nan 0.000 0.415 252 I N 5.048 125.706 120.570 0.147 0.000 2.406 252 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 252 I C -2.218 173.910 176.117 0.018 0.000 0.999 252 I CA -2.418 58.914 61.300 0.054 0.000 1.124 252 I CB 1.772 39.806 38.000 0.057 0.000 1.289 252 I HN 0.294 nan 8.210 nan 0.000 0.441 253 P HA 0.279 nan 4.420 nan 0.000 0.275 253 P C 0.043 177.301 177.300 -0.070 0.000 1.227 253 P CA -0.326 62.780 63.100 0.010 0.000 0.781 253 P CB 1.248 32.967 31.700 0.032 0.000 0.906 254 M N 0.539 120.123 119.600 -0.027 0.000 2.441 254 M HA 0.122 4.601 4.480 -0.000 0.000 0.244 254 M C 0.674 176.950 176.300 -0.039 0.000 1.122 254 M CA 0.483 55.749 55.300 -0.056 0.000 1.041 254 M CB 0.009 32.599 32.600 -0.018 0.000 1.438 254 M HN 0.324 nan 8.290 nan 0.000 0.484 255 N N 1.082 119.775 118.700 -0.012 0.000 2.430 255 N HA 0.060 4.800 4.740 -0.000 0.000 0.290 255 N C -0.808 174.698 175.510 -0.007 0.000 1.063 255 N CA -0.097 52.961 53.050 0.013 0.000 0.883 255 N CB 1.453 39.981 38.487 0.069 0.000 1.465 255 N HN 0.059 nan 8.380 nan 0.000 0.493 256 D N 1.491 121.842 120.400 -0.082 0.000 2.378 256 D HA -0.087 4.553 4.640 -0.000 0.000 0.227 256 D C 0.668 176.870 176.300 -0.163 0.000 1.012 256 D CA 0.900 54.807 54.000 -0.154 0.000 0.905 256 D CB -0.171 40.501 40.800 -0.213 0.000 0.895 256 D HN 0.507 nan 8.370 nan 0.000 0.532 257 H N -0.313 118.764 119.070 0.011 0.000 2.551 257 H HA 0.067 4.623 4.556 -0.000 0.000 0.266 257 H C 0.271 175.642 175.328 0.071 0.000 0.977 257 H CA 0.175 56.246 56.048 0.038 0.000 1.163 257 H CB 0.062 29.844 29.762 0.032 0.000 1.381 257 H HN 0.108 nan 8.280 nan 0.000 0.581 258 N N 1.749 120.547 118.700 0.163 0.000 2.448 258 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 258 N C -0.634 175.024 175.510 0.247 0.000 1.136 258 N CA -0.103 53.053 53.050 0.177 0.000 0.953 258 N CB 0.212 38.799 38.487 0.165 0.000 1.251 258 N HN 0.108 nan 8.380 nan 0.000 0.502 259 A N 3.858 126.829 122.820 0.251 0.000 2.522 259 A HA 0.044 4.364 4.320 -0.000 0.000 0.256 259 A C -0.416 177.351 177.584 0.304 0.000 1.086 259 A CA 0.112 52.306 52.037 0.263 0.000 0.763 259 A CB -0.298 18.881 19.000 0.297 0.000 1.024 259 A HN 0.659 nan 8.150 nan 0.000 0.502 260 Y N 2.856 123.158 120.300 0.004 0.000 2.880 260 Y HA 0.351 4.900 4.550 -0.000 0.000 0.386 260 Y C 0.804 176.689 175.900 -0.025 0.000 1.172 260 Y CA -0.209 57.891 58.100 -0.001 0.000 1.770 260 Y CB -0.337 38.088 38.460 -0.058 0.000 1.809 260 Y HN 0.870 nan 8.280 nan 0.000 0.472 261 R N -2.155 118.382 120.500 0.063 0.000 2.781 261 R HA 0.710 5.049 4.340 -0.000 0.000 0.268 261 R C -1.456 174.867 176.300 0.037 0.000 1.047 261 R CA -0.782 55.282 56.100 -0.060 0.000 0.925 261 R CB -0.038 30.013 30.300 -0.415 0.000 1.246 261 R HN 0.036 nan 8.270 nan 0.000 0.456 262 c N 0.415 119.016 118.600 0.001 0.000 2.443 262 c HA 0.742 5.311 4.570 -0.000 0.000 0.369 262 c C -0.368 173.707 174.090 -0.026 0.000 1.241 262 c CA -0.137 56.283 56.329 0.151 0.000 2.413 262 c CB -0.396 42.223 42.510 0.182 0.000 2.451 262 c HN 0.535 nan 8.230 nan 0.000 0.595 263 F N -0.042 119.977 119.950 0.116 0.000 2.740 263 F HA 0.381 4.908 4.527 -0.000 0.000 0.357 263 F C 1.609 177.474 175.800 0.109 0.000 1.141 263 F CA -0.566 57.499 58.000 0.109 0.000 1.044 263 F CB 0.603 39.659 39.000 0.093 0.000 1.430 263 F HN 0.569 nan 8.300 nan 0.000 0.518 264 S N -1.036 114.840 115.700 0.293 0.000 2.447 264 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 264 S C 0.348 175.047 174.600 0.165 0.000 1.006 264 S CA 0.700 59.011 58.200 0.184 0.000 0.957 264 S CB -0.237 63.050 63.200 0.145 0.000 0.773 264 S HN 0.518 nan 8.310 nan 0.000 0.507 265 Q N 0.872 120.785 119.800 0.190 0.000 2.458 265 Q HA 0.553 4.893 4.340 -0.000 0.000 0.282 265 Q C -3.098 173.002 176.000 0.168 0.000 1.106 265 Q CA -2.543 53.336 55.803 0.128 0.000 0.814 265 Q CB 1.229 30.009 28.738 0.070 0.000 1.425 265 Q HN 0.058 nan 8.270 nan 0.000 0.437 266 P HA 0.054 nan 4.420 nan 0.000 0.264 266 P C -0.594 176.853 177.300 0.245 0.000 1.183 266 P CA 0.134 63.361 63.100 0.213 0.000 0.763 266 P CB 0.475 32.225 31.700 0.084 0.000 0.807 267 R N 2.376 123.072 120.500 0.326 0.000 2.343 267 R HA 0.355 4.694 4.340 -0.000 0.000 0.320 267 R C -0.942 175.528 176.300 0.283 0.000 0.956 267 R CA -0.657 55.565 56.100 0.203 0.000 0.836 267 R CB 0.058 30.426 30.300 0.113 0.000 1.151 267 R HN 0.466 nan 8.270 nan 0.000 0.450 268 H N 4.568 123.725 119.070 0.145 0.000 2.552 268 H HA 0.309 4.865 4.556 -0.000 0.000 0.311 268 H C 0.382 175.664 175.328 -0.077 0.000 1.071 268 H CA -0.360 55.689 56.048 0.003 0.000 1.307 268 H CB 0.661 30.509 29.762 0.143 0.000 1.416 268 H HN 0.754 nan 8.280 nan 0.000 0.464 269 I N 2.118 122.495 120.570 -0.321 0.000 2.729 269 I HA -0.050 4.119 4.170 -0.000 0.000 0.256 269 I C 0.898 176.818 176.117 -0.329 0.000 1.115 269 I CA 0.459 61.577 61.300 -0.303 0.000 1.446 269 I CB 0.032 37.821 38.000 -0.352 0.000 1.176 269 I HN 0.550 nan 8.210 nan 0.000 0.446 270 S N 2.011 117.464 115.700 -0.412 0.000 4.183 270 S HA 0.133 4.603 4.470 -0.000 0.000 0.195 270 S C 1.118 175.551 174.600 -0.279 0.000 1.421 270 S CA -0.398 57.675 58.200 -0.211 0.000 0.920 270 S CB -0.339 62.838 63.200 -0.037 0.000 1.525 270 S HN 0.290 nan 8.310 nan 0.000 0.447 271 V N -1.470 118.287 119.914 -0.261 0.000 2.951 271 V HA 0.496 4.616 4.120 -0.000 0.000 0.255 271 V C 0.941 177.077 176.094 0.071 0.000 1.088 271 V CA 0.708 62.946 62.300 -0.103 0.000 1.109 271 V CB -0.790 30.995 31.823 -0.063 0.000 0.724 271 V HN 0.864 nan 8.190 nan 0.000 0.471 272 A N 0.825 123.694 122.820 0.083 0.000 3.082 272 A HA 0.747 5.067 4.320 -0.000 0.000 0.328 272 A C -0.256 177.400 177.584 0.121 0.000 1.089 272 A CA -0.490 51.629 52.037 0.136 0.000 0.802 272 A CB 0.139 19.240 19.000 0.168 0.000 1.138 272 A HN 0.400 nan 8.150 nan 0.000 0.474 273 M N 1.410 121.051 119.600 0.068 0.000 2.235 273 M HA 0.157 4.636 4.480 -0.000 0.000 0.351 273 M C 1.125 177.204 176.300 -0.369 0.000 1.178 273 M CA -0.424 54.834 55.300 -0.070 0.000 1.143 273 M CB 0.895 33.452 32.600 -0.072 0.000 1.530 273 M HN 0.728 nan 8.290 nan 0.000 0.461 274 D N 2.413 122.501 120.400 -0.520 0.000 2.144 274 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 274 D C 1.356 177.247 176.300 -0.680 0.000 0.984 274 D CA 1.680 55.055 54.000 -1.043 0.000 0.834 274 D CB -0.471 39.996 40.800 -0.555 0.000 0.955 274 D HN 0.717 nan 8.370 nan 0.000 0.465 275 K N -0.111 119.979 120.400 -0.518 0.000 2.442 275 K HA -0.078 4.242 4.320 -0.000 0.000 0.198 275 K C 0.833 177.096 176.600 -0.562 0.000 1.044 275 K CA 0.724 56.678 56.287 -0.556 0.000 0.948 275 K CB -0.529 31.547 32.500 -0.707 0.000 0.762 275 K HN 0.245 nan 8.250 nan 0.000 0.472 276 F N 0.837 120.622 119.950 -0.275 0.000 2.708 276 F HA 0.316 4.843 4.527 -0.001 0.000 0.300 276 F C 0.819 176.505 175.800 -0.190 0.000 1.118 276 F CA -0.323 57.549 58.000 -0.214 0.000 1.307 276 F CB 1.294 40.164 39.000 -0.218 0.000 0.986 276 F HN 0.249 nan 8.300 nan 0.000 0.522 277 G N 0.178 108.891 108.800 -0.145 0.000 2.198 277 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 277 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 277 G C 0.270 175.212 174.900 0.068 0.000 1.042 277 G CA -0.048 45.014 45.100 -0.064 0.000 0.791 277 G HN 0.477 nan 8.290 nan 0.000 0.502 278 F N -1.525 118.461 119.950 0.061 0.000 3.091 278 F HA -0.203 4.323 4.527 -0.001 0.000 0.288 278 F C 1.104 176.937 175.800 0.055 0.000 0.907 278 F CA 1.594 59.624 58.000 0.051 0.000 1.028 278 F CB -2.048 36.968 39.000 0.026 0.000 1.022 278 F HN 1.322 nan 8.300 nan 0.000 0.665 279 S N -1.846 113.945 115.700 0.152 0.000 2.656 279 S HA 0.810 5.280 4.470 -0.000 0.000 0.273 279 S C -0.592 174.046 174.600 0.064 0.000 1.168 279 S CA -1.477 56.788 58.200 0.108 0.000 0.817 279 S CB 1.753 65.003 63.200 0.084 0.000 1.146 279 S HN 0.236 nan 8.310 nan 0.000 0.475 280 L N 2.133 123.369 121.223 0.021 0.000 2.426 280 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 280 L C -0.998 175.728 176.870 -0.240 0.000 1.169 280 L CA -1.823 52.978 54.840 -0.065 0.000 0.836 280 L CB 0.662 42.713 42.059 -0.013 0.000 1.112 280 L HN 0.650 nan 8.230 nan 0.000 0.465 281 P HA -0.120 nan 4.420 nan 0.000 0.219 281 P C -0.738 176.477 177.300 -0.141 0.000 1.150 281 P CA 1.407 64.126 63.100 -0.635 0.000 0.814 281 P CB 0.096 30.946 31.700 -1.418 0.000 0.787 282 Y N -4.841 115.300 120.300 -0.265 0.000 2.592 282 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 282 Y C 1.077 176.916 175.900 -0.101 0.000 1.136 282 Y CA -1.290 56.716 58.100 -0.157 0.000 1.042 282 Y CB 0.337 38.701 38.460 -0.160 0.000 1.325 282 Y HN -0.289 nan 8.280 nan 0.000 0.457 283 V N -1.313 118.607 119.914 0.009 0.000 2.720 283 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 283 V C 0.871 176.866 176.094 -0.165 0.000 1.082 283 V CA 1.902 64.167 62.300 -0.058 0.000 1.101 283 V CB -0.643 31.171 31.823 -0.015 0.000 0.693 283 V HN 0.931 nan 8.190 nan 0.000 0.479 284 Q N -0.875 118.773 119.800 -0.253 0.000 2.280 284 Q HA 0.222 4.561 4.340 -0.000 0.000 0.201 284 Q C 0.091 175.623 176.000 -0.781 0.000 0.890 284 Q CA -0.441 54.929 55.803 -0.722 0.000 0.947 284 Q CB 0.239 28.334 28.738 -1.071 0.000 1.081 284 Q HN 0.770 nan 8.270 nan 0.000 0.502 285 Y N 0.168 119.864 120.300 -1.006 0.000 2.544 285 Y HA -0.060 4.490 4.550 -0.000 0.000 0.330 285 Y C -0.078 175.431 175.900 -0.652 0.000 1.136 285 Y CA 0.057 57.486 58.100 -1.119 0.000 1.417 285 Y CB 0.247 37.886 38.460 -1.367 0.000 1.229 285 Y HN 0.067 nan 8.280 nan 0.000 0.532 286 F N 5.153 124.301 119.950 -1.337 0.000 2.815 286 F HA 0.485 5.012 4.527 -0.000 0.000 0.323 286 F C 0.579 175.774 175.800 -1.008 0.000 1.151 286 F CA -0.462 56.783 58.000 -1.257 0.000 1.191 286 F CB -0.089 38.582 39.000 -0.547 0.000 1.069 286 F HN 0.606 nan 8.300 nan 0.000 0.514 287 G N -0.293 107.608 108.800 -1.498 0.000 2.547 287 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 287 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 287 G C 0.762 175.522 174.900 -0.233 0.000 1.211 287 G CA 0.170 44.841 45.100 -0.716 0.000 0.950 287 G HN 0.883 nan 8.290 nan 0.000 0.504 288 G N -1.822 106.967 108.800 -0.020 0.000 4.933 288 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.285 288 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.285 288 G C -0.054 174.870 174.900 0.041 0.000 1.596 288 G CA 0.539 45.699 45.100 0.100 0.000 1.081 288 G HN 1.728 nan 8.290 nan 0.000 0.710 289 V N 1.518 121.415 119.914 -0.029 0.000 2.686 289 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 289 V C 0.097 176.088 176.094 -0.172 0.000 1.065 289 V CA 0.265 62.526 62.300 -0.065 0.000 0.894 289 V CB 1.549 33.329 31.823 -0.072 0.000 1.004 289 V HN 1.802 nan 8.190 nan 0.000 0.424 290 S N 2.727 118.354 115.700 -0.122 0.000 2.638 290 S HA 0.978 5.447 4.470 -0.000 0.000 0.274 290 S C -0.870 173.786 174.600 0.093 0.000 1.157 290 S CA -0.320 57.803 58.200 -0.128 0.000 0.826 290 S CB 2.347 65.243 63.200 -0.507 0.000 1.139 290 S HN 1.806 nan 8.310 nan 0.000 0.474 291 A N 0.872 123.807 122.820 0.192 0.000 2.381 291 A HA 0.780 5.100 4.320 -0.000 0.000 0.299 291 A C -1.651 176.171 177.584 0.396 0.000 1.049 291 A CA -0.531 51.657 52.037 0.252 0.000 0.715 291 A CB 0.832 19.930 19.000 0.163 0.000 1.222 291 A HN 0.712 nan 8.150 nan 0.000 0.428 292 L N 1.918 123.430 121.223 0.481 0.000 2.365 292 L HA 0.590 4.929 4.340 -0.000 0.000 0.273 292 L C 0.928 178.071 176.870 0.456 0.000 1.000 292 L CA -0.085 55.054 54.840 0.499 0.000 0.819 292 L CB 2.103 44.549 42.059 0.646 0.000 1.284 292 L HN 0.841 nan 8.230 nan 0.000 0.418 293 S N 1.568 117.492 115.700 0.374 0.000 2.608 293 S HA 0.179 4.649 4.470 -0.000 0.000 0.261 293 S C 1.126 176.002 174.600 0.460 0.000 1.314 293 S CA -0.238 58.175 58.200 0.355 0.000 0.992 293 S CB 0.707 64.062 63.200 0.258 0.000 0.935 293 S HN 0.707 nan 8.310 nan 0.000 0.564 294 K N 0.018 120.722 120.400 0.506 0.000 2.063 294 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 294 K C 2.260 179.085 176.600 0.375 0.000 1.048 294 K CA 1.697 58.326 56.287 0.570 0.000 0.928 294 K CB -0.344 32.468 32.500 0.519 0.000 0.713 294 K HN 0.655 nan 8.250 nan 0.000 0.442 295 Q N 1.061 121.023 119.800 0.269 0.000 2.084 295 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 295 Q C 1.871 177.964 176.000 0.155 0.000 0.978 295 Q CA 1.740 57.654 55.803 0.184 0.000 0.844 295 Q CB -0.041 28.781 28.738 0.139 0.000 0.898 295 Q HN 0.400 nan 8.270 nan 0.000 0.426 296 Q N -1.206 118.705 119.800 0.186 0.000 2.050 296 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 296 Q C 1.817 177.886 176.000 0.116 0.000 0.980 296 Q CA 1.601 57.493 55.803 0.148 0.000 0.840 296 Q CB -0.305 28.552 28.738 0.198 0.000 0.898 296 Q HN 0.407 nan 8.270 nan 0.000 0.424 297 F N 0.929 120.874 119.950 -0.009 0.000 2.095 297 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 297 F C 1.759 177.379 175.800 -0.300 0.000 1.104 297 F CA 1.300 59.160 58.000 -0.232 0.000 1.232 297 F CB -0.058 38.671 39.000 -0.452 0.000 0.987 297 F HN -0.010 nan 8.300 nan 0.000 0.475 298 L N -0.826 120.379 121.223 -0.030 0.000 2.083 298 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 298 L C 2.284 179.089 176.870 -0.108 0.000 1.083 298 L CA 1.718 56.516 54.840 -0.071 0.000 0.752 298 L CB -1.135 40.975 42.059 0.086 0.000 0.899 298 L HN 0.116 nan 8.230 nan 0.000 0.433 299 T N 0.684 115.201 114.554 -0.061 0.000 2.833 299 T HA -0.129 4.220 4.350 -0.000 0.000 0.269 299 T C 1.579 176.217 174.700 -0.105 0.000 1.054 299 T CA 1.416 63.482 62.100 -0.057 0.000 1.135 299 T CB -0.226 68.632 68.868 -0.018 0.000 0.869 299 T HN 0.479 nan 8.240 nan 0.000 0.466 300 I N -0.939 119.524 120.570 -0.177 0.000 3.861 300 I HA 0.382 4.551 4.170 -0.000 0.000 0.329 300 I C 0.530 176.491 176.117 -0.259 0.000 1.321 300 I CA -0.199 60.988 61.300 -0.188 0.000 1.126 300 I CB -0.488 37.403 38.000 -0.183 0.000 1.018 300 I HN 0.020 nan 8.210 nan 0.000 0.407 301 N N 2.249 120.769 118.700 -0.299 0.000 2.754 301 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 301 N C 0.590 175.798 175.510 -0.504 0.000 1.093 301 N CA 1.004 53.873 53.050 -0.302 0.000 0.699 301 N CB -1.243 37.144 38.487 -0.168 0.000 1.016 301 N HN 1.020 nan 8.380 nan 0.000 0.552 302 G N -1.597 106.605 108.800 -0.997 0.000 2.575 302 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.267 302 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.267 302 G C -0.127 174.289 174.900 -0.806 0.000 1.264 302 G CA 0.169 44.220 45.100 -1.748 0.000 0.935 302 G HN 0.389 nan 8.290 nan 0.000 0.568 303 F N 2.449 122.039 119.950 -0.600 0.000 2.411 303 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 303 F C -1.275 174.385 175.800 -0.234 0.000 1.086 303 F CA -2.314 55.469 58.000 -0.362 0.000 1.028 303 F CB 0.676 39.492 39.000 -0.307 0.000 1.284 303 F HN 0.327 nan 8.300 nan 0.000 0.501 304 P HA 0.118 nan 4.420 nan 0.000 0.275 304 P C -0.335 176.980 177.300 0.024 0.000 1.228 304 P CA -0.074 63.059 63.100 0.056 0.000 0.786 304 P CB 1.044 32.849 31.700 0.175 0.000 0.927 305 N N 1.610 120.309 118.700 -0.002 0.000 2.299 305 N HA -0.031 4.708 4.740 -0.000 0.000 0.187 305 N C 0.654 176.022 175.510 -0.237 0.000 1.099 305 N CA 0.395 53.381 53.050 -0.106 0.000 0.867 305 N CB -0.154 38.308 38.487 -0.041 0.000 0.974 305 N HN 0.520 nan 8.380 nan 0.000 0.477 306 N N -0.366 118.272 118.700 -0.102 0.000 2.321 306 N HA -0.030 4.710 4.740 -0.000 0.000 0.242 306 N C -0.928 174.429 175.510 -0.254 0.000 1.141 306 N CA -0.342 52.615 53.050 -0.154 0.000 0.864 306 N CB -0.796 37.715 38.487 0.040 0.000 1.100 306 N HN 0.023 nan 8.380 nan 0.000 0.510 307 Y N 0.730 120.821 120.300 -0.349 0.000 2.676 307 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 307 Y C -0.471 175.278 175.900 -0.251 0.000 1.057 307 Y CA -1.012 56.967 58.100 -0.202 0.000 1.314 307 Y CB -0.086 38.261 38.460 -0.188 0.000 1.164 307 Y HN 0.032 nan 8.280 nan 0.000 0.509 308 W N 2.413 123.756 121.300 0.071 0.000 2.351 308 W HA 0.563 5.222 4.660 -0.000 0.000 0.311 308 W C 0.642 177.233 176.519 0.121 0.000 1.168 308 W CA 0.042 57.436 57.345 0.081 0.000 1.200 308 W CB 1.147 30.636 29.460 0.049 0.000 1.221 308 W HN 0.812 nan 8.180 nan 0.000 0.519 309 G N 1.992 111.023 108.800 0.386 0.000 2.756 309 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.678 309 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.678 309 G C -1.227 173.878 174.900 0.343 0.000 1.349 309 G CA -1.104 44.210 45.100 0.356 0.000 0.847 309 G HN 0.736 nan 8.290 nan 0.000 0.548 310 W N 1.110 122.510 121.300 0.167 0.000 2.181 310 W HA 0.510 5.169 4.660 -0.000 0.000 0.335 310 W C 0.880 177.458 176.519 0.097 0.000 1.310 310 W CA 2.099 59.525 57.345 0.135 0.000 1.226 310 W CB 0.579 30.108 29.460 0.114 0.000 1.155 310 W HN 2.395 nan 8.180 nan 0.000 0.565 311 G N 2.877 111.146 108.800 -0.885 0.000 2.719 311 G HA2 0.377 4.337 3.960 -0.000 0.000 0.686 311 G HA3 0.377 4.337 3.960 -0.000 0.000 0.686 311 G C 0.531 175.178 174.900 -0.423 0.000 1.201 311 G CA 0.052 44.556 45.100 -0.992 0.000 0.768 311 G HN 2.108 nan 8.290 nan 0.000 0.629 312 G N 0.572 109.112 108.800 -0.433 0.000 2.347 312 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.247 312 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.247 312 G C 1.450 176.049 174.900 -0.501 0.000 1.037 312 G CA 1.537 46.477 45.100 -0.267 0.000 0.622 312 G HN 2.269 nan 8.290 nan 0.000 0.521 313 E N 2.106 121.881 120.200 -0.708 0.000 2.153 313 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 313 E C 1.794 177.990 176.600 -0.672 0.000 0.988 313 E CA 2.080 57.847 56.400 -1.055 0.000 0.811 313 E CB -0.628 28.620 29.700 -0.755 0.000 0.746 313 E HN 0.597 nan 8.360 nan 0.000 0.466 314 D N 1.153 121.269 120.400 -0.473 0.000 2.183 314 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 314 D C 1.283 177.453 176.300 -0.216 0.000 0.969 314 D CA 0.950 54.736 54.000 -0.357 0.000 0.842 314 D CB -0.523 40.080 40.800 -0.327 0.000 0.957 314 D HN 0.120 nan 8.370 nan 0.000 0.484 315 D N 0.747 121.033 120.400 -0.191 0.000 2.183 315 D HA -0.141 4.498 4.640 -0.000 0.000 0.203 315 D C 1.679 177.941 176.300 -0.063 0.000 0.969 315 D CA 0.773 54.734 54.000 -0.065 0.000 0.842 315 D CB -0.235 40.545 40.800 -0.033 0.000 0.957 315 D HN 0.330 nan 8.370 nan 0.000 0.484 316 D N 0.779 121.051 120.400 -0.213 0.000 2.117 316 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 316 D C 2.266 178.466 176.300 -0.167 0.000 0.987 316 D CA 0.538 54.434 54.000 -0.174 0.000 0.829 316 D CB 0.095 40.666 40.800 -0.382 0.000 0.961 316 D HN 0.189 nan 8.370 nan 0.000 0.460 317 I N 0.242 120.658 120.570 -0.256 0.000 2.226 317 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 317 I C 2.406 178.385 176.117 -0.229 0.000 1.100 317 I CA 0.635 61.789 61.300 -0.242 0.000 1.374 317 I CB -0.414 37.344 38.000 -0.404 0.000 1.057 317 I HN 0.005 nan 8.210 nan 0.000 0.413 318 F N 2.492 122.242 119.950 -0.334 0.000 2.091 318 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 318 F C 2.331 177.885 175.800 -0.410 0.000 1.103 318 F CA 1.898 59.618 58.000 -0.466 0.000 1.228 318 F CB -0.479 38.312 39.000 -0.349 0.000 0.984 318 F HN 0.083 nan 8.300 nan 0.000 0.477 319 N N 0.794 119.339 118.700 -0.258 0.000 2.061 319 N HA -0.192 4.547 4.740 -0.000 0.000 0.193 319 N C 1.941 177.125 175.510 -0.543 0.000 1.030 319 N CA 1.749 54.498 53.050 -0.503 0.000 0.856 319 N CB -0.568 37.806 38.487 -0.188 0.000 1.023 319 N HN 0.395 nan 8.380 nan 0.000 0.424 320 R N 0.541 120.905 120.500 -0.226 0.000 2.083 320 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 320 R C 2.343 178.523 176.300 -0.200 0.000 1.137 320 R CA 0.965 57.010 56.100 -0.093 0.000 0.951 320 R CB -0.545 29.706 30.300 -0.082 0.000 0.851 320 R HN 0.234 nan 8.270 nan 0.000 0.434 321 L N 0.083 121.090 121.223 -0.359 0.000 2.017 321 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 321 L C 2.463 179.088 176.870 -0.409 0.000 1.073 321 L CA 1.126 55.739 54.840 -0.379 0.000 0.745 321 L CB -0.563 41.181 42.059 -0.526 0.000 0.894 321 L HN 0.035 nan 8.230 nan 0.000 0.432 322 V N -0.571 118.957 119.914 -0.644 0.000 2.295 322 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 322 V C 2.164 178.075 176.094 -0.306 0.000 1.049 322 V CA 1.859 63.814 62.300 -0.575 0.000 1.024 322 V CB -0.621 30.702 31.823 -0.833 0.000 0.648 322 V HN 0.301 nan 8.190 nan 0.000 0.447 323 F N -0.594 119.232 119.950 -0.207 0.000 2.494 323 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 323 F C 2.015 177.746 175.800 -0.114 0.000 1.106 323 F CA 0.428 58.349 58.000 -0.132 0.000 1.452 323 F CB 0.082 39.017 39.000 -0.108 0.000 1.085 323 F HN 0.031 nan 8.300 nan 0.000 0.569 324 R N 0.257 120.770 120.500 0.022 0.000 2.586 324 R HA 0.225 4.564 4.340 -0.000 0.000 0.336 324 R C 1.111 177.389 176.300 -0.035 0.000 1.060 324 R CA 0.443 56.538 56.100 -0.009 0.000 1.079 324 R CB 0.064 30.344 30.300 -0.032 0.000 1.317 324 R HN 0.267 nan 8.270 nan 0.000 0.568 325 G N 1.250 110.022 108.800 -0.047 0.000 2.148 325 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 325 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 325 G C 0.234 175.089 174.900 -0.074 0.000 0.981 325 G CA 0.500 45.570 45.100 -0.051 0.000 0.670 325 G HN 0.249 nan 8.290 nan 0.000 0.528 326 M N 0.328 119.855 119.600 -0.122 0.000 2.613 326 M HA 0.647 5.127 4.480 -0.000 0.000 0.301 326 M C 0.684 176.877 176.300 -0.178 0.000 1.205 326 M CA -0.183 55.043 55.300 -0.124 0.000 0.950 326 M CB 1.995 34.520 32.600 -0.125 0.000 1.585 326 M HN 0.538 nan 8.290 nan 0.000 0.490 327 S N 0.193 115.811 115.700 -0.136 0.000 2.627 327 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 327 S C -0.854 173.678 174.600 -0.113 0.000 1.127 327 S CA -1.064 57.053 58.200 -0.138 0.000 0.863 327 S CB 1.270 64.430 63.200 -0.067 0.000 1.121 327 S HN 0.474 nan 8.310 nan 0.000 0.479 328 I N 2.385 122.903 120.570 -0.086 0.000 2.395 328 I HA 0.412 4.581 4.170 -0.000 0.000 0.289 328 I C 0.699 176.831 176.117 0.025 0.000 1.023 328 I CA -0.100 61.185 61.300 -0.026 0.000 1.350 328 I CB 0.971 38.989 38.000 0.030 0.000 1.409 328 I HN 0.822 nan 8.210 nan 0.000 0.507 329 S N 7.731 123.448 115.700 0.028 0.000 2.508 329 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 329 S C -0.294 174.271 174.600 -0.060 0.000 1.192 329 S CA -0.585 57.588 58.200 -0.045 0.000 1.070 329 S CB 0.988 64.117 63.200 -0.118 0.000 1.004 329 S HN 0.634 nan 8.310 nan 0.000 0.493 330 R N 2.792 123.241 120.500 -0.085 0.000 2.668 330 R HA 0.507 4.846 4.340 -0.000 0.000 0.272 330 R C -2.638 173.603 176.300 -0.099 0.000 1.019 330 R CA -1.676 54.383 56.100 -0.069 0.000 0.894 330 R CB 1.800 32.120 30.300 0.033 0.000 1.228 330 R HN 0.532 nan 8.270 nan 0.000 0.460 331 P HA 0.081 nan 4.420 nan 0.000 0.277 331 P C -1.042 176.248 177.300 -0.016 0.000 1.271 331 P CA -0.543 62.527 63.100 -0.051 0.000 0.795 331 P CB 0.451 32.136 31.700 -0.023 0.000 1.101 332 N N -1.173 117.527 118.700 0.001 0.000 2.354 332 N HA 0.174 4.914 4.740 -0.000 0.000 0.246 332 N C 1.125 176.647 175.510 0.020 0.000 1.285 332 N CA -0.081 52.975 53.050 0.010 0.000 0.925 332 N CB -0.449 38.042 38.487 0.006 0.000 1.174 332 N HN 0.377 nan 8.380 nan 0.000 0.478 333 A N -0.089 122.748 122.820 0.029 0.000 2.019 333 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 333 A C 1.905 179.519 177.584 0.049 0.000 1.164 333 A CA 1.359 53.425 52.037 0.048 0.000 0.644 333 A CB -0.882 18.152 19.000 0.056 0.000 0.805 333 A HN 0.477 nan 8.150 nan 0.000 0.449 334 V N -0.893 119.037 119.914 0.026 0.000 2.302 334 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 334 V C 2.507 178.618 176.094 0.029 0.000 1.036 334 V CA 1.732 64.041 62.300 0.015 0.000 1.020 334 V CB -0.650 31.169 31.823 -0.007 0.000 0.657 334 V HN 0.332 nan 8.190 nan 0.000 0.453 335 V N 1.105 121.037 119.914 0.031 0.000 2.490 335 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 335 V C 2.351 178.482 176.094 0.062 0.000 1.061 335 V CA 2.035 64.368 62.300 0.054 0.000 1.064 335 V CB -1.075 30.783 31.823 0.058 0.000 0.670 335 V HN 0.629 nan 8.190 nan 0.000 0.461 336 G N -0.788 108.041 108.800 0.048 0.000 3.026 336 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.208 336 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.208 336 G C 0.660 175.601 174.900 0.068 0.000 1.169 336 G CA 0.123 45.248 45.100 0.041 0.000 0.788 336 G HN 0.443 nan 8.290 nan 0.000 0.533 337 T N 1.648 116.257 114.554 0.092 0.000 2.908 337 T HA 0.364 4.713 4.350 -0.000 0.000 0.301 337 T C 0.083 174.855 174.700 0.121 0.000 1.019 337 T CA 0.740 62.928 62.100 0.147 0.000 1.152 337 T CB 0.837 69.787 68.868 0.137 0.000 0.966 337 T HN 0.049 nan 8.240 nan 0.000 0.540 338 T N 4.481 119.116 114.554 0.135 0.000 2.909 338 T HA 0.461 4.810 4.350 -0.000 0.000 0.299 338 T C -0.310 174.448 174.700 0.096 0.000 1.073 338 T CA -0.879 61.282 62.100 0.101 0.000 0.999 338 T CB 1.622 70.546 68.868 0.093 0.000 1.098 338 T HN 0.381 nan 8.240 nan 0.000 0.477 339 R N 1.614 122.177 120.500 0.105 0.000 2.460 339 R HA 0.372 4.712 4.340 -0.000 0.000 0.303 339 R C -0.585 175.793 176.300 0.130 0.000 0.968 339 R CA -0.797 55.385 56.100 0.138 0.000 0.889 339 R CB 1.230 31.660 30.300 0.217 0.000 1.123 339 R HN 0.643 nan 8.270 nan 0.000 0.455 340 H N 4.397 123.437 119.070 -0.050 0.000 2.476 340 H HA 0.259 4.815 4.556 -0.000 0.000 0.328 340 H C -0.372 174.813 175.328 -0.239 0.000 1.073 340 H CA -0.669 55.293 56.048 -0.142 0.000 1.229 340 H CB 0.929 30.584 29.762 -0.179 0.000 1.432 340 H HN 0.510 nan 8.280 nan 0.000 0.477 341 I N 6.302 126.323 120.570 -0.916 0.000 2.494 341 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 341 I C 0.828 176.558 176.117 -0.645 0.000 1.106 341 I CA 0.025 60.744 61.300 -0.969 0.000 1.369 341 I CB 0.142 37.349 38.000 -1.321 0.000 1.410 341 I HN 0.400 nan 8.210 nan 0.000 0.523 342 R N 5.667 126.000 120.500 -0.278 0.000 2.538 342 R HA 0.142 4.482 4.340 -0.000 0.000 0.282 342 R C -0.430 175.842 176.300 -0.047 0.000 1.009 342 R CA 0.248 56.272 56.100 -0.127 0.000 1.063 342 R CB 0.071 30.337 30.300 -0.056 0.000 0.945 342 R HN 0.693 nan 8.270 nan 0.000 0.414 343 H N -1.776 117.291 119.070 -0.006 0.000 3.017 343 H HA 0.410 4.966 4.556 -0.000 0.000 0.346 343 H C -1.039 174.306 175.328 0.028 0.000 1.286 343 H CA -1.066 55.009 56.048 0.045 0.000 1.120 343 H CB 0.802 30.650 29.762 0.144 0.000 1.860 343 H HN 0.533 nan 8.280 nan 0.000 0.542 344 S N 0.260 116.061 115.700 0.168 0.000 2.730 344 S HA 0.495 4.965 4.470 -0.000 0.000 0.284 344 S C -0.029 174.672 174.600 0.168 0.000 1.153 344 S CA -1.277 56.967 58.200 0.073 0.000 0.995 344 S CB 0.911 64.131 63.200 0.033 0.000 1.058 344 S HN 0.710 nan 8.310 nan 0.000 0.552 345 R N 1.196 121.725 120.500 0.049 0.000 2.522 345 R HA 0.183 4.523 4.340 -0.000 0.000 0.284 345 R C -0.464 175.849 176.300 0.021 0.000 1.032 345 R CA 0.061 56.181 56.100 0.034 0.000 1.049 345 R CB -0.039 30.239 30.300 -0.036 0.000 0.956 345 R HN 0.621 nan 8.270 nan 0.000 0.422 346 D N 2.898 123.297 120.400 -0.002 0.000 2.304 346 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 346 D C 0.120 176.398 176.300 -0.037 0.000 1.089 346 D CA -0.126 53.835 54.000 -0.065 0.000 0.910 346 D CB 1.093 41.795 40.800 -0.163 0.000 1.199 346 D HN 0.117 nan 8.370 nan 0.000 0.426 347 K N 1.385 121.765 120.400 -0.034 0.000 2.168 347 K HA 0.113 4.433 4.320 -0.000 0.000 0.258 347 K C 0.602 177.212 176.600 0.016 0.000 1.010 347 K CA -0.446 55.839 56.287 -0.003 0.000 0.929 347 K CB 0.667 33.166 32.500 -0.002 0.000 0.998 347 K HN 0.330 nan 8.250 nan 0.000 0.479 348 K N 0.137 120.570 120.400 0.054 0.000 3.391 348 K HA -0.199 4.121 4.320 -0.000 0.000 0.307 348 K C -0.324 176.378 176.600 0.170 0.000 1.304 348 K CA 0.834 57.184 56.287 0.104 0.000 0.904 348 K CB -1.756 30.808 32.500 0.107 0.000 1.293 348 K HN 0.804 nan 8.250 nan 0.000 0.470 349 N N 1.048 119.838 118.700 0.151 0.000 2.628 349 N HA 0.041 4.780 4.740 -0.000 0.000 0.299 349 N C -0.923 174.726 175.510 0.233 0.000 1.834 349 N CA -0.185 53.007 53.050 0.237 0.000 0.871 349 N CB 0.630 39.228 38.487 0.184 0.000 1.377 349 N HN 0.011 nan 8.380 nan 0.000 0.493 350 E N 0.574 120.886 120.200 0.187 0.000 2.398 350 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 350 E C -2.265 174.478 176.600 0.238 0.000 1.046 350 E CA -1.591 54.901 56.400 0.154 0.000 0.908 350 E CB 0.079 29.846 29.700 0.112 0.000 0.963 350 E HN 0.291 nan 8.360 nan 0.000 0.431 351 P HA -0.108 nan 4.420 nan 0.000 0.260 351 P C -0.130 177.330 177.300 0.267 0.000 1.172 351 P CA 0.345 63.660 63.100 0.358 0.000 0.760 351 P CB 0.224 32.071 31.700 0.245 0.000 0.773 352 N N 5.615 124.469 118.700 0.258 0.000 2.405 352 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 352 N C -1.697 173.873 175.510 0.100 0.000 1.152 352 N CA -2.064 51.083 53.050 0.160 0.000 0.948 352 N CB 0.252 38.822 38.487 0.137 0.000 1.111 352 N HN 0.177 nan 8.380 nan 0.000 0.485 353 P HA -0.071 nan 4.420 nan 0.000 0.221 353 P C 0.248 177.635 177.300 0.145 0.000 1.150 353 P CA 1.227 64.424 63.100 0.162 0.000 0.800 353 P CB 0.241 32.026 31.700 0.141 0.000 0.787 354 Q N -0.534 119.307 119.800 0.068 0.000 2.403 354 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 354 Q C 2.003 177.984 176.000 -0.030 0.000 0.932 354 Q CA 0.009 55.835 55.803 0.040 0.000 0.945 354 Q CB -0.291 28.447 28.738 0.001 0.000 1.045 354 Q HN 0.412 nan 8.270 nan 0.000 0.511 355 R N 0.255 120.684 120.500 -0.119 0.000 2.081 355 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 355 R C 1.337 177.543 176.300 -0.157 0.000 1.131 355 R CA 1.527 57.518 56.100 -0.181 0.000 0.960 355 R CB -0.719 29.412 30.300 -0.282 0.000 0.856 355 R HN 0.151 nan 8.270 nan 0.000 0.436 356 F N 1.889 121.897 119.950 0.098 0.000 2.171 356 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 356 F C 2.454 178.302 175.800 0.080 0.000 1.090 356 F CA 1.402 59.448 58.000 0.077 0.000 1.293 356 F CB -0.415 38.618 39.000 0.056 0.000 1.013 356 F HN 0.113 nan 8.300 nan 0.000 0.486 357 D N 0.307 120.856 120.400 0.247 0.000 2.123 357 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 357 D C 2.292 178.724 176.300 0.221 0.000 0.976 357 D CA 0.886 55.014 54.000 0.213 0.000 0.831 357 D CB 0.040 40.942 40.800 0.170 0.000 0.974 357 D HN 0.252 nan 8.370 nan 0.000 0.469 358 R N 0.492 121.059 120.500 0.112 0.000 2.092 358 R HA -0.079 4.260 4.340 -0.000 0.000 0.231 358 R C 2.621 179.053 176.300 0.220 0.000 1.119 358 R CA 1.053 57.203 56.100 0.084 0.000 0.970 358 R CB -0.365 29.770 30.300 -0.274 0.000 0.864 358 R HN 0.404 nan 8.270 nan 0.000 0.440 359 I N -2.391 118.315 120.570 0.227 0.000 2.830 359 I HA 0.024 4.194 4.170 -0.000 0.000 0.263 359 I C 2.007 178.207 176.117 0.137 0.000 1.230 359 I CA 1.160 62.583 61.300 0.205 0.000 1.480 359 I CB -0.281 37.803 38.000 0.141 0.000 1.095 359 I HN -0.089 nan 8.210 nan 0.000 0.455 360 A N 0.623 123.490 122.820 0.077 0.000 2.167 360 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 360 A C 1.333 178.738 177.584 -0.300 0.000 1.151 360 A CA 0.933 52.906 52.037 -0.106 0.000 0.735 360 A CB -0.908 17.974 19.000 -0.196 0.000 0.802 360 A HN 0.676 nan 8.150 nan 0.000 0.467 361 H N -1.862 117.269 119.070 0.102 0.000 2.581 361 H HA 0.163 4.719 4.556 -0.000 0.000 0.275 361 H C 1.559 176.929 175.328 0.069 0.000 1.126 361 H CA 0.523 56.609 56.048 0.063 0.000 1.097 361 H CB 0.287 30.068 29.762 0.031 0.000 1.626 361 H HN 0.296 nan 8.280 nan 0.000 0.565 362 T N 0.398 115.081 114.554 0.215 0.000 2.653 362 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 362 T C 1.992 176.765 174.700 0.122 0.000 1.035 362 T CA 1.735 63.968 62.100 0.221 0.000 1.154 362 T CB 0.054 69.105 68.868 0.305 0.000 0.862 362 T HN 0.402 nan 8.240 nan 0.000 0.441 363 K N 0.737 121.107 120.400 -0.050 0.000 2.089 363 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 363 K C 2.160 178.619 176.600 -0.235 0.000 1.048 363 K CA 1.915 57.884 56.287 -0.531 0.000 0.926 363 K CB -0.028 31.767 32.500 -1.176 0.000 0.714 363 K HN 0.426 nan 8.250 nan 0.000 0.448 364 E N -0.783 119.351 120.200 -0.110 0.000 2.060 364 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 364 E C 1.993 178.582 176.600 -0.018 0.000 0.974 364 E CA 1.679 58.047 56.400 -0.054 0.000 0.808 364 E CB -0.191 29.506 29.700 -0.005 0.000 0.768 364 E HN 0.496 nan 8.360 nan 0.000 0.453 365 T N 0.119 114.689 114.554 0.025 0.000 2.915 365 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 365 T C 1.985 176.698 174.700 0.021 0.000 1.071 365 T CA 1.243 63.361 62.100 0.029 0.000 1.132 365 T CB -0.398 68.506 68.868 0.059 0.000 0.878 365 T HN 0.276 nan 8.240 nan 0.000 0.479 366 M N 0.408 120.021 119.600 0.021 0.000 2.374 366 M HA 0.158 4.638 4.480 -0.000 0.000 0.264 366 M C 1.982 178.266 176.300 -0.026 0.000 1.067 366 M CA 1.342 56.644 55.300 0.003 0.000 1.103 366 M CB -0.892 31.717 32.600 0.015 0.000 1.402 366 M HN 0.151 nan 8.290 nan 0.000 0.444 367 L N 1.021 122.226 121.223 -0.030 0.000 2.131 367 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 367 L C 2.157 179.009 176.870 -0.030 0.000 1.092 367 L CA 1.583 56.402 54.840 -0.036 0.000 0.759 367 L CB -0.411 41.624 42.059 -0.040 0.000 0.903 367 L HN 0.670 nan 8.230 nan 0.000 0.435 368 S N -4.135 111.552 115.700 -0.020 0.000 2.780 368 S HA 0.132 4.601 4.470 -0.000 0.000 0.248 368 S C 0.073 174.669 174.600 -0.007 0.000 1.036 368 S CA -0.636 57.555 58.200 -0.014 0.000 1.061 368 S CB 0.390 63.583 63.200 -0.011 0.000 1.037 368 S HN 0.182 nan 8.310 nan 0.000 0.584 369 D N 0.469 120.866 120.400 -0.006 0.000 2.505 369 D HA 0.633 5.273 4.640 -0.000 0.000 0.250 369 D C 0.235 176.526 176.300 -0.015 0.000 1.164 369 D CA 0.305 54.307 54.000 0.004 0.000 0.870 369 D CB 1.288 42.102 40.800 0.024 0.000 1.160 369 D HN 0.432 nan 8.370 nan 0.000 0.549 370 G N 2.741 111.526 108.800 -0.026 0.000 2.564 370 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.139 370 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.139 370 G C 0.768 175.634 174.900 -0.056 0.000 1.147 370 G CA -0.286 44.773 45.100 -0.069 0.000 1.031 370 G HN 0.393 nan 8.290 nan 0.000 0.482 371 L N 1.488 122.646 121.223 -0.108 0.000 2.042 371 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 371 L C 2.550 179.424 176.870 0.007 0.000 1.076 371 L CA 2.122 56.941 54.840 -0.034 0.000 0.749 371 L CB -0.483 41.537 42.059 -0.065 0.000 0.893 371 L HN 0.698 nan 8.230 nan 0.000 0.432 372 N N -0.928 117.761 118.700 -0.018 0.000 2.575 372 N HA -0.113 4.626 4.740 -0.000 0.000 0.192 372 N C 0.868 176.383 175.510 0.007 0.000 1.200 372 N CA 0.971 54.020 53.050 -0.001 0.000 0.897 372 N CB -0.113 38.366 38.487 -0.013 0.000 0.990 372 N HN 0.329 nan 8.380 nan 0.000 0.449 373 S N -1.780 113.929 115.700 0.016 0.000 3.053 373 S HA 0.232 4.702 4.470 -0.000 0.000 0.255 373 S C -0.250 174.379 174.600 0.047 0.000 0.976 373 S CA -0.844 57.371 58.200 0.026 0.000 1.159 373 S CB -0.530 62.683 63.200 0.022 0.000 1.110 373 S HN 0.152 nan 8.310 nan 0.000 0.633 374 L N 3.587 124.847 121.223 0.062 0.000 2.292 374 L HA 0.810 5.150 4.340 -0.000 0.000 0.284 374 L C -0.252 176.674 176.870 0.094 0.000 1.065 374 L CA 0.782 55.689 54.840 0.111 0.000 0.806 374 L CB 1.485 43.644 42.059 0.166 0.000 1.175 374 L HN 0.464 nan 8.230 nan 0.000 0.431 375 T N 1.661 116.284 114.554 0.115 0.000 2.883 375 T HA 0.799 5.149 4.350 -0.000 0.000 0.301 375 T C -0.981 173.794 174.700 0.125 0.000 1.158 375 T CA -0.463 61.631 62.100 -0.011 0.000 1.007 375 T CB 1.604 70.463 68.868 -0.015 0.000 1.186 375 T HN 0.792 nan 8.240 nan 0.000 0.499 376 Y N -1.347 118.987 120.300 0.056 0.000 2.774 376 Y HA 0.764 5.314 4.550 -0.000 0.000 0.346 376 Y C -1.603 174.331 175.900 0.056 0.000 1.222 376 Y CA -1.281 56.857 58.100 0.062 0.000 1.088 376 Y CB 1.124 39.620 38.460 0.060 0.000 1.354 376 Y HN 0.815 nan 8.280 nan 0.000 0.455 377 Q N 1.407 121.368 119.800 0.268 0.000 2.309 377 Q HA 0.621 4.961 4.340 -0.000 0.000 0.270 377 Q C -1.976 174.167 176.000 0.238 0.000 1.023 377 Q CA -0.763 55.141 55.803 0.169 0.000 0.758 377 Q CB 2.084 30.881 28.738 0.097 0.000 1.247 377 Q HN 0.770 nan 8.270 nan 0.000 0.455 378 V N 6.763 126.826 119.914 0.247 0.000 2.479 378 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 378 V C 1.070 177.240 176.094 0.127 0.000 1.031 378 V CA 0.389 62.809 62.300 0.199 0.000 1.038 378 V CB 0.540 32.478 31.823 0.193 0.000 0.981 378 V HN 0.902 nan 8.190 nan 0.000 0.478 379 L N 2.725 124.016 121.223 0.112 0.000 2.354 379 L HA 0.351 4.691 4.340 -0.000 0.000 0.212 379 L C 0.425 177.337 176.870 0.070 0.000 1.091 379 L CA 0.591 55.482 54.840 0.086 0.000 0.828 379 L CB 0.183 42.295 42.059 0.087 0.000 0.973 379 L HN 0.721 nan 8.230 nan 0.000 0.461 380 D N -1.509 118.934 120.400 0.071 0.000 2.706 380 D HA 0.330 4.970 4.640 -0.000 0.000 0.227 380 D C -1.468 174.856 176.300 0.040 0.000 1.233 380 D CA -0.213 53.815 54.000 0.047 0.000 0.768 380 D CB 2.250 43.075 40.800 0.042 0.000 1.490 380 D HN -0.312 nan 8.370 nan 0.000 0.458 381 V N 3.413 123.333 119.914 0.010 0.000 2.444 381 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 381 V C -0.681 175.355 176.094 -0.096 0.000 1.022 381 V CA -0.701 61.594 62.300 -0.008 0.000 0.850 381 V CB 1.567 33.401 31.823 0.018 0.000 0.992 381 V HN 0.470 nan 8.190 nan 0.000 0.426 382 Q N 4.429 124.118 119.800 -0.184 0.000 2.333 382 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 382 Q C -0.693 174.982 176.000 -0.541 0.000 1.007 382 Q CA -0.701 54.839 55.803 -0.438 0.000 0.810 382 Q CB 2.555 30.872 28.738 -0.701 0.000 1.264 382 Q HN 0.499 nan 8.270 nan 0.000 0.452 383 R N 3.256 123.475 120.500 -0.468 0.000 2.287 383 R HA 0.309 4.649 4.340 -0.000 0.000 0.327 383 R C -0.424 175.623 176.300 -0.422 0.000 1.109 383 R CA -0.210 55.676 56.100 -0.358 0.000 1.013 383 R CB -0.197 29.982 30.300 -0.201 0.000 1.126 383 R HN 0.528 nan 8.270 nan 0.000 0.503 384 Y N 2.426 122.515 120.300 -0.351 0.000 2.374 384 Y HA 0.172 4.722 4.550 -0.000 0.000 0.322 384 Y C -0.993 174.760 175.900 -0.245 0.000 1.275 384 Y CA -2.270 55.606 58.100 -0.374 0.000 1.307 384 Y CB 0.669 38.683 38.460 -0.743 0.000 1.282 384 Y HN 0.313 nan 8.280 nan 0.000 0.509 385 P HA -0.171 nan 4.420 nan 0.000 0.215 385 P C 0.734 178.045 177.300 0.019 0.000 1.153 385 P CA 1.746 64.849 63.100 0.005 0.000 0.853 385 P CB 0.222 31.928 31.700 0.010 0.000 0.788 386 L N -3.474 117.815 121.223 0.110 0.000 2.640 386 L HA 0.226 4.566 4.340 -0.000 0.000 0.230 386 L C 0.107 177.317 176.870 0.566 0.000 1.123 386 L CA -0.395 54.605 54.840 0.268 0.000 0.900 386 L CB -0.242 42.015 42.059 0.331 0.000 1.146 386 L HN 0.101 nan 8.230 nan 0.000 0.484 387 Y N -4.754 115.644 120.300 0.164 0.000 2.765 387 Y HA 0.389 4.939 4.550 -0.000 0.000 0.350 387 Y C -1.017 174.903 175.900 0.034 0.000 1.196 387 Y CA -1.311 56.841 58.100 0.087 0.000 1.119 387 Y CB 0.543 39.054 38.460 0.086 0.000 1.368 387 Y HN -0.334 nan 8.280 nan 0.000 0.463 388 T N 2.920 117.456 114.554 -0.030 0.000 2.771 388 T HA 0.347 4.697 4.350 -0.000 0.000 0.281 388 T C -1.114 173.634 174.700 0.080 0.000 0.982 388 T CA -0.575 61.451 62.100 -0.124 0.000 0.978 388 T CB 1.258 69.975 68.868 -0.251 0.000 0.930 388 T HN 0.647 nan 8.240 nan 0.000 0.447 389 Q N 3.819 123.654 119.800 0.057 0.000 2.333 389 Q HA 0.536 4.875 4.340 -0.000 0.000 0.265 389 Q C -1.234 174.822 176.000 0.093 0.000 0.989 389 Q CA -0.607 55.291 55.803 0.158 0.000 0.842 389 Q CB 0.710 29.611 28.738 0.273 0.000 1.262 389 Q HN 0.641 nan 8.270 nan 0.000 0.451 390 I N 3.803 124.446 120.570 0.121 0.000 2.328 390 I HA 0.245 4.414 4.170 -0.000 0.000 0.287 390 I C -0.367 175.813 176.117 0.105 0.000 1.012 390 I CA -0.515 60.850 61.300 0.108 0.000 1.195 390 I CB 1.813 39.884 38.000 0.119 0.000 1.350 390 I HN 0.549 nan 8.210 nan 0.000 0.464 391 T N 6.130 120.747 114.554 0.104 0.000 2.743 391 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 391 T C -0.392 174.376 174.700 0.114 0.000 0.945 391 T CA -0.292 61.880 62.100 0.121 0.000 1.030 391 T CB 1.609 70.549 68.868 0.120 0.000 0.912 391 T HN 0.313 nan 8.240 nan 0.000 0.483 392 V N 3.030 123.013 119.914 0.115 0.000 2.925 392 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 392 V C -1.501 174.671 176.094 0.129 0.000 1.104 392 V CA -0.991 61.380 62.300 0.119 0.000 0.954 392 V CB 2.374 34.234 31.823 0.062 0.000 1.022 392 V HN 0.832 nan 8.190 nan 0.000 0.427 393 D N 4.803 125.295 120.400 0.153 0.000 2.359 393 D HA 0.320 4.959 4.640 -0.000 0.000 0.230 393 D C 0.652 177.061 176.300 0.182 0.000 1.118 393 D CA -0.277 53.813 54.000 0.150 0.000 0.844 393 D CB 1.170 42.049 40.800 0.132 0.000 1.059 393 D HN 0.624 nan 8.370 nan 0.000 0.493 394 I N 1.132 121.808 120.570 0.178 0.000 3.904 394 I HA 0.467 4.637 4.170 -0.000 0.000 0.333 394 I C 1.055 177.347 176.117 0.293 0.000 1.361 394 I CA -0.378 61.048 61.300 0.211 0.000 1.116 394 I CB -0.003 38.070 38.000 0.121 0.000 1.028 394 I HN 0.429 nan 8.210 nan 0.000 0.398 395 G N 2.087 111.027 108.800 0.233 0.000 2.601 395 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 395 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 395 G C -0.063 174.933 174.900 0.161 0.000 1.294 395 G CA 0.146 45.361 45.100 0.191 0.000 0.912 395 G HN 0.802 nan 8.290 nan 0.000 0.574 396 T N -2.004 112.507 114.554 -0.072 0.000 2.887 396 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 396 T C -3.033 171.209 174.700 -0.764 0.000 1.087 396 T CA -0.960 60.818 62.100 -0.537 0.000 1.009 396 T CB 1.947 70.627 68.868 -0.313 0.000 1.203 396 T HN 0.632 nan 8.240 nan 0.000 0.518 397 P HA 0.211 nan 4.420 nan 0.000 0.263 397 P C -0.293 176.850 177.300 -0.262 0.000 1.175 397 P CA 0.038 62.652 63.100 -0.809 0.000 0.761 397 P CB 0.337 31.543 31.700 -0.823 0.000 0.794 398 S N 0.000 115.669 115.700 -0.051 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 398 S CB 0.000 63.230 63.200 0.049 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517