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_C 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 0.000 176.862 176.870 -0.014 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 127 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 128 P HA 0.477 nan 4.420 nan 0.000 0.278 128 P C -0.742 176.552 177.300 -0.010 0.000 1.266 128 P CA -0.524 62.571 63.100 -0.009 0.000 0.807 128 P CB 1.163 32.859 31.700 -0.005 0.000 1.094 129 A N 0.598 123.411 122.820 -0.012 0.000 2.407 129 A HA 0.255 4.575 4.320 0.000 0.000 0.248 129 A C 0.623 178.204 177.584 -0.006 0.000 1.082 129 A CA -0.456 51.572 52.037 -0.016 0.000 0.785 129 A CB -0.458 18.528 19.000 -0.023 0.000 1.020 129 A HN 0.690 nan 8.150 nan 0.000 0.489 130 c N 2.325 120.924 118.600 -0.001 0.000 2.700 130 c HA 0.351 4.921 4.570 0.000 0.000 0.397 130 c C -1.657 172.442 174.090 0.015 0.000 1.301 130 c CA -0.396 55.943 56.329 0.017 0.000 2.219 130 c CB -0.518 42.015 42.510 0.039 0.000 2.699 130 c HN 0.718 nan 8.230 nan 0.000 0.669 131 P HA 0.043 nan 4.420 nan 0.000 0.267 131 P C 0.746 178.061 177.300 0.026 0.000 1.200 131 P CA 0.238 63.350 63.100 0.019 0.000 0.772 131 P CB 0.347 32.059 31.700 0.021 0.000 0.855 132 E N 1.435 121.647 120.200 0.019 0.000 2.086 132 E HA -0.247 4.103 4.350 0.000 0.000 0.200 132 E C 0.327 176.958 176.600 0.051 0.000 1.012 132 E CA 1.282 57.698 56.400 0.027 0.000 0.812 132 E CB 0.210 29.922 29.700 0.020 0.000 0.743 132 E HN 0.560 nan 8.360 nan 0.000 0.453 133 E N 0.061 120.282 120.200 0.034 0.000 2.212 133 E HA 0.204 4.554 4.350 0.000 0.000 0.268 133 E C -1.318 175.295 176.600 0.021 0.000 0.902 133 E CA -0.579 55.837 56.400 0.026 0.000 0.779 133 E CB 1.703 31.400 29.700 -0.005 0.000 1.172 133 E HN 0.036 nan 8.360 nan 0.000 0.409 134 S N 3.899 119.614 115.700 0.025 0.000 2.549 134 S HA 0.138 4.609 4.470 0.000 0.000 0.286 134 S C -1.510 173.096 174.600 0.010 0.000 1.314 134 S CA -1.008 57.210 58.200 0.030 0.000 1.062 134 S CB 0.733 63.959 63.200 0.042 0.000 0.865 134 S HN 0.550 nan 8.310 nan 0.000 0.498 135 P HA 0.169 nan 4.420 nan 0.000 0.261 135 P C 0.583 177.897 177.300 0.023 0.000 1.268 135 P CA 0.195 63.304 63.100 0.015 0.000 0.833 135 P CB 0.060 31.771 31.700 0.018 0.000 1.231 136 L N -0.996 120.244 121.223 0.028 0.000 2.585 136 L HA 0.197 4.537 4.340 0.000 0.000 0.226 136 L C 1.165 178.056 176.870 0.035 0.000 1.113 136 L CA -0.188 54.670 54.840 0.030 0.000 0.876 136 L CB -0.340 41.737 42.059 0.030 0.000 1.072 136 L HN -0.119 nan 8.230 nan 0.000 0.468 137 L N 0.890 122.144 121.223 0.051 0.000 2.485 137 L HA 0.008 4.348 4.340 0.000 0.000 0.275 137 L C 1.391 178.334 176.870 0.122 0.000 1.207 137 L CA -0.119 54.782 54.840 0.103 0.000 0.855 137 L CB 0.897 43.047 42.059 0.152 0.000 1.114 137 L HN 0.020 nan 8.230 nan 0.000 0.485 138 V N -0.727 119.236 119.914 0.082 0.000 3.645 138 V HA 0.511 4.631 4.120 0.000 0.000 0.275 138 V C 0.955 177.027 176.094 -0.037 0.000 1.356 138 V CA 0.540 62.858 62.300 0.029 0.000 1.051 138 V CB -0.217 31.600 31.823 -0.011 0.000 0.828 138 V HN 1.133 nan 8.190 nan 0.000 0.441 139 G N 1.545 110.278 108.800 -0.112 0.000 2.520 139 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 139 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 139 G C -2.436 172.313 174.900 -0.251 0.000 1.161 139 G CA -0.086 44.757 45.100 -0.429 0.000 0.946 139 G HN 0.677 nan 8.290 nan 0.000 0.565 140 P HA 0.351 nan 4.420 nan 0.000 0.265 140 P C -0.342 176.887 177.300 -0.119 0.000 1.193 140 P CA 0.695 63.705 63.100 -0.149 0.000 0.765 140 P CB 0.562 32.184 31.700 -0.130 0.000 0.823 141 M N 2.231 121.760 119.600 -0.118 0.000 2.690 141 M HA 0.406 4.886 4.480 0.000 0.000 0.302 141 M C -0.111 176.114 176.300 -0.125 0.000 1.234 141 M CA -1.105 54.129 55.300 -0.110 0.000 0.853 141 M CB 2.062 34.591 32.600 -0.118 0.000 1.748 141 M HN 0.120 nan 8.290 nan 0.000 0.469 142 L N 3.221 124.383 121.223 -0.101 0.000 2.260 142 L HA 0.439 4.779 4.340 0.000 0.000 0.289 142 L C -0.936 175.829 176.870 -0.175 0.000 1.057 142 L CA -0.533 54.239 54.840 -0.113 0.000 0.811 142 L CB 0.382 42.407 42.059 -0.057 0.000 1.184 142 L HN 0.430 nan 8.230 nan 0.000 0.429 143 I N 4.013 124.389 120.570 -0.323 0.000 2.389 143 I HA 0.347 4.517 4.170 0.000 0.000 0.288 143 I C 0.012 175.745 176.117 -0.640 0.000 0.999 143 I CA -0.445 60.468 61.300 -0.645 0.000 1.129 143 I CB 1.667 39.197 38.000 -0.783 0.000 1.288 143 I HN 0.687 nan 8.210 nan 0.000 0.444 144 E N 5.209 125.082 120.200 -0.544 0.000 2.340 144 E HA 0.535 4.885 4.350 0.000 0.000 0.273 144 E C -1.472 174.799 176.600 -0.549 0.000 0.891 144 E CA -0.619 55.481 56.400 -0.500 0.000 0.757 144 E CB 1.904 31.518 29.700 -0.144 0.000 1.231 144 E HN 0.382 nan 8.360 nan 0.000 0.439 145 F N 1.574 121.401 119.950 -0.205 0.000 2.850 145 F HA 0.231 4.758 4.527 0.000 0.000 0.329 145 F C 0.481 176.162 175.800 -0.199 0.000 1.182 145 F CA -0.761 56.926 58.000 -0.521 0.000 1.270 145 F CB 0.358 39.005 39.000 -0.588 0.000 0.979 145 F HN 0.478 nan 8.300 nan 0.000 0.506 146 N N 0.301 119.047 118.700 0.077 0.000 2.235 146 N HA 0.104 4.844 4.740 0.000 0.000 0.231 146 N C 0.001 175.588 175.510 0.129 0.000 1.177 146 N CA -0.210 52.906 53.050 0.111 0.000 0.874 146 N CB 0.367 38.886 38.487 0.053 0.000 1.097 146 N HN 0.075 nan 8.380 nan 0.000 0.518 147 M N -1.057 118.654 119.600 0.184 0.000 2.644 147 M HA 0.699 5.179 4.480 0.000 0.000 0.304 147 M C -3.098 173.278 176.300 0.128 0.000 1.215 147 M CA -1.986 53.384 55.300 0.117 0.000 0.871 147 M CB 1.231 33.862 32.600 0.051 0.000 1.740 147 M HN -0.213 nan 8.290 nan 0.000 0.464 148 P HA 0.424 nan 4.420 nan 0.000 0.279 148 P C -1.082 176.128 177.300 -0.149 0.000 1.239 148 P CA -0.332 62.737 63.100 -0.052 0.000 0.789 148 P CB 1.337 33.013 31.700 -0.040 0.000 0.933 149 V N 3.010 122.776 119.914 -0.247 0.000 2.417 149 V HA 0.221 4.341 4.120 0.000 0.000 0.291 149 V C -0.019 175.961 176.094 -0.190 0.000 1.024 149 V CA -0.219 61.898 62.300 -0.305 0.000 0.861 149 V CB 1.479 33.038 31.823 -0.441 0.000 0.985 149 V HN 0.575 nan 8.190 nan 0.000 0.436 150 D N 4.127 124.445 120.400 -0.136 0.000 2.460 150 D HA 0.328 4.968 4.640 0.000 0.000 0.232 150 D C 0.968 177.245 176.300 -0.038 0.000 1.079 150 D CA -0.332 53.624 54.000 -0.074 0.000 0.864 150 D CB 1.399 42.167 40.800 -0.053 0.000 1.048 150 D HN 0.398 nan 8.370 nan 0.000 0.523 151 L N 2.573 123.781 121.223 -0.025 0.000 2.261 151 L HA -0.147 4.193 4.340 0.000 0.000 0.216 151 L C 1.873 178.758 176.870 0.025 0.000 1.114 151 L CA 1.036 55.887 54.840 0.018 0.000 0.777 151 L CB -0.085 41.990 42.059 0.027 0.000 0.910 151 L HN 0.489 nan 8.230 nan 0.000 0.440 152 E N -0.285 119.920 120.200 0.009 0.000 2.107 152 E HA -0.196 4.154 4.350 0.000 0.000 0.191 152 E C 2.137 178.744 176.600 0.012 0.000 0.982 152 E CA 0.728 57.134 56.400 0.011 0.000 0.809 152 E CB 0.052 29.755 29.700 0.004 0.000 0.756 152 E HN 0.254 nan 8.360 nan 0.000 0.459 153 L N 0.253 121.482 121.223 0.009 0.000 2.072 153 L HA -0.139 4.201 4.340 0.000 0.000 0.205 153 L C 2.282 179.172 176.870 0.034 0.000 1.079 153 L CA 1.162 56.011 54.840 0.015 0.000 0.752 153 L CB -0.608 41.455 42.059 0.007 0.000 0.906 153 L HN 0.012 nan 8.230 nan 0.000 0.436 154 V N -0.275 119.672 119.914 0.055 0.000 2.392 154 V HA -0.312 3.808 4.120 0.000 0.000 0.249 154 V C 2.680 178.795 176.094 0.035 0.000 1.059 154 V CA 1.611 63.964 62.300 0.089 0.000 1.051 154 V CB -1.231 30.677 31.823 0.143 0.000 0.658 154 V HN 0.501 nan 8.190 nan 0.000 0.455 155 A N -0.419 122.414 122.820 0.022 0.000 1.930 155 A HA -0.197 4.123 4.320 0.000 0.000 0.217 155 A C 2.295 179.870 177.584 -0.015 0.000 1.175 155 A CA 1.725 53.757 52.037 -0.009 0.000 0.627 155 A CB -0.383 18.618 19.000 0.003 0.000 0.815 155 A HN 0.534 nan 8.150 nan 0.000 0.443 156 K N -0.414 119.985 120.400 -0.001 0.000 2.148 156 K HA -0.121 4.199 4.320 0.000 0.000 0.204 156 K C 2.086 178.682 176.600 -0.006 0.000 1.050 156 K CA 1.447 57.732 56.287 -0.003 0.000 0.942 156 K CB -0.116 32.385 32.500 0.003 0.000 0.724 156 K HN 0.623 nan 8.250 nan 0.000 0.446 157 Q N 0.038 119.837 119.800 -0.002 0.000 2.389 157 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 157 Q C 0.183 176.162 176.000 -0.034 0.000 0.944 157 Q CA 0.518 56.315 55.803 -0.009 0.000 0.908 157 Q CB 0.309 29.052 28.738 0.008 0.000 1.002 157 Q HN 0.221 nan 8.270 nan 0.000 0.493 158 N N 0.802 119.474 118.700 -0.048 0.000 2.818 158 N HA 0.141 4.881 4.740 0.000 0.000 0.301 158 N C -2.303 173.165 175.510 -0.070 0.000 1.821 158 N CA -0.967 52.033 53.050 -0.083 0.000 0.930 158 N CB 1.269 39.672 38.487 -0.140 0.000 1.263 158 N HN 0.056 nan 8.380 nan 0.000 0.487 159 P HA -0.066 nan 4.420 nan 0.000 0.219 159 P C 0.872 178.171 177.300 -0.002 0.000 1.146 159 P CA 1.153 64.242 63.100 -0.018 0.000 0.808 159 P CB 0.399 32.094 31.700 -0.007 0.000 0.779 160 N N -0.914 117.800 118.700 0.025 0.000 2.467 160 N HA 0.007 4.747 4.740 0.000 0.000 0.184 160 N C 0.058 175.648 175.510 0.134 0.000 1.106 160 N CA 0.293 53.405 53.050 0.103 0.000 0.892 160 N CB -0.032 38.595 38.487 0.233 0.000 0.969 160 N HN 0.071 nan 8.380 nan 0.000 0.454 161 V N 2.386 122.311 119.914 0.019 0.000 2.470 161 V HA 0.048 4.168 4.120 0.000 0.000 0.276 161 V C 0.486 176.547 176.094 -0.055 0.000 1.040 161 V CA -0.209 62.066 62.300 -0.042 0.000 1.008 161 V CB 0.462 32.129 31.823 -0.261 0.000 0.990 161 V HN 0.023 nan 8.190 nan 0.000 0.477 162 K N 4.133 124.501 120.400 -0.054 0.000 2.090 162 K HA 0.455 4.775 4.320 0.000 0.000 0.250 162 K C 0.260 176.821 176.600 -0.066 0.000 1.004 162 K CA -0.639 55.609 56.287 -0.065 0.000 0.919 162 K CB 0.330 32.779 32.500 -0.086 0.000 1.045 162 K HN 0.441 nan 8.250 nan 0.000 0.471 163 M N 1.403 120.967 119.600 -0.061 0.000 2.240 163 M HA -0.051 4.429 4.480 0.000 0.000 0.346 163 M C 1.099 177.355 176.300 -0.074 0.000 1.236 163 M CA 1.507 56.770 55.300 -0.061 0.000 0.986 163 M CB -0.618 31.945 32.600 -0.062 0.000 1.786 163 M HN 0.974 nan 8.290 nan 0.000 0.457 164 G N 2.333 111.086 108.800 -0.079 0.000 2.157 164 G HA2 -0.141 3.819 3.960 0.000 0.000 0.248 164 G HA3 -0.141 3.819 3.960 0.000 0.000 0.248 164 G C 0.728 175.584 174.900 -0.073 0.000 0.979 164 G CA 0.443 45.480 45.100 -0.104 0.000 0.650 164 G HN 1.712 nan 8.290 nan 0.000 0.529 165 G N -0.981 107.821 108.800 0.004 0.000 2.324 165 G HA2 -0.137 3.823 3.960 0.000 0.000 0.292 165 G HA3 -0.137 3.823 3.960 0.000 0.000 0.292 165 G C 0.124 175.039 174.900 0.026 0.000 1.079 165 G CA 0.822 45.992 45.100 0.117 0.000 1.026 165 G HN 0.845 nan 8.290 nan 0.000 0.506 166 R N -0.840 119.607 120.500 -0.089 0.000 2.589 166 R HA 0.731 5.071 4.340 0.000 0.000 0.293 166 R C -0.911 175.248 176.300 -0.235 0.000 0.963 166 R CA -0.871 55.112 56.100 -0.194 0.000 0.905 166 R CB 1.921 32.112 30.300 -0.182 0.000 1.144 166 R HN 0.465 nan 8.270 nan 0.000 0.459 167 Y N -0.132 119.817 120.300 -0.586 0.000 2.552 167 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 167 Y C -1.821 173.886 175.900 -0.321 0.000 1.094 167 Y CA -0.640 57.173 58.100 -0.478 0.000 1.028 167 Y CB 2.163 40.276 38.460 -0.579 0.000 1.321 167 Y HN 0.758 nan 8.280 nan 0.000 0.456 168 A N 5.920 128.012 122.820 -1.214 0.000 2.547 168 A HA 0.724 5.044 4.320 0.000 0.000 0.297 168 A C -3.183 173.782 177.584 -1.032 0.000 1.056 168 A CA -1.706 49.857 52.037 -0.791 0.000 0.688 168 A CB 1.561 20.332 19.000 -0.382 0.000 1.282 168 A HN 0.411 nan 8.150 nan 0.000 0.400 169 P HA 0.218 nan 4.420 nan 0.000 0.268 169 P C 0.290 177.485 177.300 -0.175 0.000 1.205 169 P CA -0.051 62.912 63.100 -0.228 0.000 0.771 169 P CB 0.801 32.518 31.700 0.028 0.000 0.858 170 R N 1.297 121.738 120.500 -0.099 0.000 2.093 170 R HA -0.036 4.304 4.340 0.000 0.000 0.224 170 R C 1.154 177.432 176.300 -0.036 0.000 1.101 170 R CA 1.267 57.326 56.100 -0.068 0.000 0.979 170 R CB -0.110 30.171 30.300 -0.031 0.000 0.877 170 R HN 0.525 nan 8.270 nan 0.000 0.441 171 D N -0.468 119.925 120.400 -0.011 0.000 2.348 171 D HA 0.017 4.657 4.640 0.000 0.000 0.211 171 D C 0.692 176.991 176.300 -0.002 0.000 0.998 171 D CA 0.560 54.559 54.000 -0.001 0.000 0.873 171 D CB 0.321 41.129 40.800 0.015 0.000 0.925 171 D HN 0.292 nan 8.370 nan 0.000 0.524 172 c N -1.920 116.677 118.600 -0.005 0.000 3.321 172 c HA 0.647 5.217 4.570 0.000 0.000 0.329 172 c C -0.506 173.578 174.090 -0.010 0.000 1.394 172 c CA -1.113 55.214 56.329 -0.003 0.000 1.291 172 c CB 1.269 43.786 42.510 0.011 0.000 1.606 172 c HN -0.127 nan 8.230 nan 0.000 0.463 173 V N 2.349 122.256 119.914 -0.011 0.000 2.407 173 V HA 0.561 4.681 4.120 0.000 0.000 0.278 173 V C 0.640 176.727 176.094 -0.011 0.000 1.037 173 V CA 0.362 62.653 62.300 -0.016 0.000 0.900 173 V CB 1.337 33.147 31.823 -0.022 0.000 0.983 173 V HN 1.035 nan 8.190 nan 0.000 0.459 174 S N 6.439 122.142 115.700 0.004 0.000 2.562 174 S HA 0.421 4.891 4.470 0.000 0.000 0.275 174 S C -1.051 173.513 174.600 -0.060 0.000 1.281 174 S CA -1.171 57.035 58.200 0.011 0.000 1.045 174 S CB 1.306 64.567 63.200 0.102 0.000 0.962 174 S HN 0.718 nan 8.310 nan 0.000 0.503 175 P HA 0.123 nan 4.420 nan 0.000 0.255 175 P C -0.603 176.499 177.300 -0.330 0.000 1.248 175 P CA 0.203 63.129 63.100 -0.290 0.000 0.807 175 P CB 0.001 31.472 31.700 -0.382 0.000 1.150 176 H N 1.272 120.367 119.070 0.043 0.000 2.641 176 H HA 0.341 4.897 4.556 0.000 0.000 0.295 176 H C 0.059 175.460 175.328 0.120 0.000 1.070 176 H CA -0.336 55.748 56.048 0.060 0.000 1.257 176 H CB 0.929 30.724 29.762 0.057 0.000 1.393 176 H HN 0.042 nan 8.280 nan 0.000 0.464 177 K N 3.334 123.859 120.400 0.208 0.000 2.354 177 K HA 0.370 4.690 4.320 0.000 0.000 0.257 177 K C -0.660 176.128 176.600 0.314 0.000 1.062 177 K CA -0.468 55.987 56.287 0.279 0.000 0.971 177 K CB 1.435 34.017 32.500 0.137 0.000 1.305 177 K HN 0.208 nan 8.250 nan 0.000 0.449 178 V N 2.009 122.139 119.914 0.360 0.000 2.448 178 V HA 0.510 4.630 4.120 0.000 0.000 0.295 178 V C -0.215 175.817 176.094 -0.103 0.000 1.025 178 V CA -1.054 61.306 62.300 0.101 0.000 0.859 178 V CB 1.574 33.472 31.823 0.125 0.000 0.988 178 V HN 0.755 nan 8.190 nan 0.000 0.431 179 A N 5.803 128.228 122.820 -0.658 0.000 2.271 179 A HA 0.838 5.158 4.320 0.000 0.000 0.317 179 A C -0.686 176.741 177.584 -0.261 0.000 1.245 179 A CA -0.383 51.192 52.037 -0.771 0.000 0.857 179 A CB 0.244 18.468 19.000 -1.292 0.000 1.175 179 A HN 0.744 nan 8.150 nan 0.000 0.512 180 I N 3.248 123.827 120.570 0.016 0.000 2.304 180 I HA 0.300 4.470 4.170 0.000 0.000 0.291 180 I C -0.390 175.773 176.117 0.076 0.000 1.018 180 I CA 0.240 61.580 61.300 0.067 0.000 1.260 180 I CB 1.140 39.277 38.000 0.228 0.000 1.390 180 I HN 0.488 nan 8.210 nan 0.000 0.475 181 I N 7.608 128.178 120.570 0.000 0.000 2.362 181 I HA 0.412 4.582 4.170 0.000 0.000 0.289 181 I C -0.424 175.741 176.117 0.080 0.000 0.994 181 I CA -0.234 61.107 61.300 0.068 0.000 1.158 181 I CB 1.055 39.110 38.000 0.092 0.000 1.315 181 I HN 0.358 nan 8.210 nan 0.000 0.451 182 I N 8.534 129.115 120.570 0.018 0.000 2.382 182 I HA 0.354 4.524 4.170 0.000 0.000 0.286 182 I C -2.267 173.926 176.117 0.126 0.000 1.002 182 I CA -2.049 59.243 61.300 -0.013 0.000 1.135 182 I CB 1.663 39.502 38.000 -0.269 0.000 1.288 182 I HN 0.284 nan 8.210 nan 0.000 0.448 183 P HA 0.194 nan 4.420 nan 0.000 0.276 183 P C -1.117 176.448 177.300 0.441 0.000 1.230 183 P CA 0.131 63.399 63.100 0.279 0.000 0.776 183 P CB 1.014 32.874 31.700 0.267 0.000 0.888 184 F N 2.849 122.973 119.950 0.290 0.000 2.654 184 F HA 0.651 5.178 4.527 0.000 0.000 0.308 184 F C -1.121 174.865 175.800 0.311 0.000 1.108 184 F CA -0.883 57.257 58.000 0.232 0.000 0.957 184 F CB 2.271 41.323 39.000 0.086 0.000 1.309 184 F HN 0.336 nan 8.300 nan 0.000 0.446 185 R N 4.355 124.486 120.500 -0.615 0.000 3.262 185 R HA 0.207 4.547 4.340 0.000 0.000 0.270 185 R C -1.202 174.651 176.300 -0.746 0.000 1.147 185 R CA -0.357 55.480 56.100 -0.438 0.000 1.189 185 R CB 0.600 30.939 30.300 0.064 0.000 1.271 185 R HN 0.865 nan 8.270 nan 0.000 0.447 186 N N 2.344 120.653 118.700 -0.652 0.000 2.714 186 N HA -0.172 4.568 4.740 0.000 0.000 0.253 186 N C -1.062 174.112 175.510 -0.560 0.000 1.024 186 N CA 0.892 53.685 53.050 -0.429 0.000 0.726 186 N CB -0.025 38.312 38.487 -0.251 0.000 0.908 186 N HN 0.641 nan 8.380 nan 0.000 0.542 187 R N 0.320 120.341 120.500 -0.799 0.000 2.661 187 R HA 0.145 4.485 4.340 0.000 0.000 0.429 187 R C 0.994 177.292 176.300 -0.003 0.000 1.044 187 R CA -0.324 55.477 56.100 -0.497 0.000 1.065 187 R CB 0.368 30.355 30.300 -0.523 0.000 1.377 187 R HN 0.383 nan 8.270 nan 0.000 0.600 188 Q N 1.451 121.312 119.800 0.102 0.000 2.096 188 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 188 Q C 1.738 177.765 176.000 0.046 0.000 0.982 188 Q CA 1.965 57.876 55.803 0.180 0.000 0.850 188 Q CB 0.162 28.970 28.738 0.116 0.000 0.901 188 Q HN 0.442 nan 8.270 nan 0.000 0.422 189 E N -1.194 118.991 120.200 -0.025 0.000 2.077 189 E HA -0.246 4.104 4.350 0.000 0.000 0.193 189 E C 1.774 178.430 176.600 0.093 0.000 0.989 189 E CA 1.265 57.645 56.400 -0.032 0.000 0.800 189 E CB -0.169 29.518 29.700 -0.021 0.000 0.746 189 E HN 0.688 nan 8.360 nan 0.000 0.452 190 H N -0.401 118.696 119.070 0.046 0.000 2.357 190 H HA -0.124 4.433 4.556 0.000 0.000 0.301 190 H C 2.299 177.728 175.328 0.168 0.000 1.082 190 H CA 0.835 56.954 56.048 0.118 0.000 1.342 190 H CB 0.111 29.884 29.762 0.019 0.000 1.389 190 H HN 0.164 nan 8.280 nan 0.000 0.511 191 L N 1.834 123.208 121.223 0.250 0.000 2.079 191 L HA -0.174 4.166 4.340 0.000 0.000 0.210 191 L C 1.831 178.767 176.870 0.110 0.000 1.081 191 L CA 1.663 56.581 54.840 0.131 0.000 0.752 191 L CB -0.284 41.745 42.059 -0.051 0.000 0.896 191 L HN 0.036 nan 8.230 nan 0.000 0.433 192 K N -1.671 118.742 120.400 0.021 0.000 2.097 192 K HA -0.181 4.139 4.320 0.000 0.000 0.206 192 K C 2.031 178.650 176.600 0.032 0.000 1.049 192 K CA 1.949 58.204 56.287 -0.053 0.000 0.933 192 K CB -0.357 32.016 32.500 -0.211 0.000 0.717 192 K HN 0.397 nan 8.250 nan 0.000 0.442 193 Y N -1.189 119.231 120.300 0.200 0.000 2.220 193 Y HA -0.218 4.333 4.550 0.000 0.000 0.291 193 Y C 2.323 178.454 175.900 0.384 0.000 1.129 193 Y CA 0.567 58.845 58.100 0.296 0.000 1.161 193 Y CB -0.146 38.520 38.460 0.343 0.000 0.997 193 Y HN 0.202 nan 8.280 nan 0.000 0.522 194 W N 0.928 122.417 121.300 0.314 0.000 2.335 194 W HA -0.253 4.407 4.660 0.000 0.000 0.311 194 W C 1.767 178.354 176.519 0.113 0.000 1.213 194 W CA 1.914 59.380 57.345 0.202 0.000 1.274 194 W CB -0.430 29.086 29.460 0.094 0.000 1.148 194 W HN -0.037 nan 8.180 nan 0.000 0.498 195 L N -0.765 120.732 121.223 0.456 0.000 2.083 195 L HA -0.248 4.092 4.340 0.000 0.000 0.209 195 L C 2.419 179.383 176.870 0.157 0.000 1.083 195 L CA 1.571 56.593 54.840 0.303 0.000 0.752 195 L CB -1.317 40.936 42.059 0.323 0.000 0.899 195 L HN 0.099 nan 8.230 nan 0.000 0.433 196 Y N -0.312 119.991 120.300 0.006 0.000 2.181 196 Y HA -0.311 4.239 4.550 0.000 0.000 0.288 196 Y C 2.238 177.980 175.900 -0.263 0.000 1.146 196 Y CA 1.594 59.606 58.100 -0.147 0.000 1.164 196 Y CB -0.389 37.918 38.460 -0.256 0.000 0.982 196 Y HN 0.068 nan 8.280 nan 0.000 0.515 197 Y N -1.774 118.444 120.300 -0.136 0.000 2.301 197 Y HA -0.109 4.441 4.550 0.000 0.000 0.295 197 Y C 2.276 177.901 175.900 -0.458 0.000 1.119 197 Y CA 0.237 58.142 58.100 -0.325 0.000 1.162 197 Y CB -0.125 38.240 38.460 -0.159 0.000 1.046 197 Y HN 0.040 nan 8.280 nan 0.000 0.538 198 L N -0.402 120.504 121.223 -0.528 0.000 2.093 198 L HA -0.217 4.123 4.340 0.000 0.000 0.208 198 L C 2.221 178.744 176.870 -0.579 0.000 1.085 198 L CA 1.791 56.139 54.840 -0.821 0.000 0.755 198 L CB -1.356 39.691 42.059 -1.686 0.000 0.904 198 L HN 0.396 nan 8.230 nan 0.000 0.435 199 H N -0.049 118.818 119.070 -0.338 0.000 2.319 199 H HA -0.100 4.456 4.556 0.000 0.000 0.299 199 H C -0.296 174.897 175.328 -0.225 0.000 1.092 199 H CA 1.658 57.596 56.048 -0.182 0.000 1.302 199 H CB -1.358 28.378 29.762 -0.044 0.000 1.373 199 H HN 0.251 nan 8.280 nan 0.000 0.497 200 P HA -0.107 nan 4.420 nan 0.000 0.217 200 P C 2.005 179.195 177.300 -0.184 0.000 1.150 200 P CA 0.806 63.810 63.100 -0.160 0.000 0.832 200 P CB 0.098 31.685 31.700 -0.189 0.000 0.787 201 V N -0.508 119.262 119.914 -0.240 0.000 2.343 201 V HA -0.215 3.905 4.120 0.000 0.000 0.247 201 V C 2.372 178.299 176.094 -0.279 0.000 1.051 201 V CA 1.660 63.804 62.300 -0.260 0.000 1.036 201 V CB -1.209 30.402 31.823 -0.353 0.000 0.654 201 V HN 0.068 nan 8.190 nan 0.000 0.451 202 L N -0.694 120.295 121.223 -0.390 0.000 2.093 202 L HA -0.209 4.131 4.340 0.000 0.000 0.208 202 L C 2.611 179.374 176.870 -0.179 0.000 1.085 202 L CA 1.476 56.045 54.840 -0.451 0.000 0.755 202 L CB -0.600 40.838 42.059 -1.036 0.000 0.904 202 L HN 0.366 nan 8.230 nan 0.000 0.435 203 Q N -0.286 119.414 119.800 -0.166 0.000 2.079 203 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 203 Q C 2.347 178.311 176.000 -0.059 0.000 0.974 203 Q CA 1.107 56.764 55.803 -0.243 0.000 0.840 203 Q CB -0.028 28.388 28.738 -0.536 0.000 0.898 203 Q HN 0.407 nan 8.270 nan 0.000 0.430 204 R N 0.521 120.978 120.500 -0.073 0.000 2.148 204 R HA -0.106 4.234 4.340 0.000 0.000 0.227 204 R C 1.719 178.031 176.300 0.020 0.000 1.103 204 R CA 0.913 57.002 56.100 -0.019 0.000 0.983 204 R CB 0.006 30.284 30.300 -0.037 0.000 0.874 204 R HN 0.377 nan 8.270 nan 0.000 0.451 205 Q N 0.473 120.278 119.800 0.009 0.000 2.444 205 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 205 Q C -0.321 175.749 176.000 0.115 0.000 0.948 205 Q CA 0.050 55.876 55.803 0.038 0.000 0.946 205 Q CB 0.386 29.121 28.738 -0.006 0.000 1.027 205 Q HN 0.250 nan 8.270 nan 0.000 0.513 206 Q N 0.365 120.269 119.800 0.173 0.000 2.452 206 Q HA -0.198 4.142 4.340 0.000 0.000 0.318 206 Q C -0.974 175.208 176.000 0.303 0.000 1.386 206 Q CA 0.327 56.284 55.803 0.258 0.000 0.872 206 Q CB -1.794 27.050 28.738 0.177 0.000 1.151 206 Q HN 0.408 nan 8.270 nan 0.000 0.417 207 L N -0.156 121.300 121.223 0.390 0.000 2.360 207 L HA 0.454 4.794 4.340 0.000 0.000 0.271 207 L C 0.493 177.661 176.870 0.496 0.000 1.057 207 L CA -0.866 54.225 54.840 0.418 0.000 0.803 207 L CB 0.866 43.142 42.059 0.362 0.000 1.207 207 L HN -0.008 nan 8.230 nan 0.000 0.445 208 D N 1.694 122.310 120.400 0.359 0.000 2.467 208 D HA 0.266 4.906 4.640 0.000 0.000 0.220 208 D C -1.082 175.437 176.300 0.366 0.000 1.103 208 D CA -0.086 54.048 54.000 0.225 0.000 0.886 208 D CB 0.168 41.075 40.800 0.177 0.000 1.025 208 D HN 0.331 nan 8.370 nan 0.000 0.514 209 Y N 0.694 121.146 120.300 0.255 0.000 2.665 209 Y HA 0.859 5.409 4.550 0.000 0.000 0.336 209 Y C -0.383 175.683 175.900 0.277 0.000 1.085 209 Y CA -1.403 56.875 58.100 0.297 0.000 1.096 209 Y CB 1.327 39.927 38.460 0.234 0.000 1.301 209 Y HN 0.210 nan 8.280 nan 0.000 0.493 210 G N 1.654 110.714 108.800 0.434 0.000 2.719 210 G HA2 0.585 4.545 3.960 0.000 0.000 0.298 210 G HA3 0.585 4.545 3.960 0.000 0.000 0.298 210 G C -2.035 172.944 174.900 0.132 0.000 1.411 210 G CA -0.901 44.316 45.100 0.194 0.000 0.991 210 G HN 0.530 nan 8.290 nan 0.000 0.509 211 I N 1.439 122.008 120.570 -0.003 0.000 2.331 211 I HA 0.382 4.552 4.170 0.000 0.000 0.292 211 I C -1.018 174.924 176.117 -0.292 0.000 0.998 211 I CA -1.265 60.049 61.300 0.023 0.000 1.267 211 I CB 0.818 38.944 38.000 0.209 0.000 1.386 211 I HN 0.390 nan 8.210 nan 0.000 0.476 212 Y N 4.824 125.148 120.300 0.042 0.000 2.332 212 Y HA 0.404 4.954 4.550 0.000 0.000 0.326 212 Y C 0.009 175.900 175.900 -0.015 0.000 0.978 212 Y CA -0.843 57.279 58.100 0.037 0.000 1.205 212 Y CB 1.954 40.421 38.460 0.013 0.000 1.131 212 Y HN 0.186 nan 8.280 nan 0.000 0.462 213 V N 5.720 125.708 119.914 0.123 0.000 2.348 213 V HA 0.252 4.372 4.120 0.000 0.000 0.270 213 V C -0.089 176.052 176.094 0.077 0.000 1.037 213 V CA -0.586 61.702 62.300 -0.020 0.000 0.872 213 V CB 0.606 32.301 31.823 -0.214 0.000 1.002 213 V HN 0.505 nan 8.190 nan 0.000 0.464 214 I N 4.579 125.221 120.570 0.120 0.000 2.269 214 I HA 0.239 4.409 4.170 0.000 0.000 0.293 214 I C 0.376 176.627 176.117 0.224 0.000 1.106 214 I CA -0.198 61.185 61.300 0.139 0.000 1.248 214 I CB 0.095 38.151 38.000 0.095 0.000 1.444 214 I HN 0.552 nan 8.210 nan 0.000 0.497 215 N N 5.372 124.218 118.700 0.243 0.000 2.408 215 N HA 0.038 4.778 4.740 0.000 0.000 0.257 215 N C -0.035 175.630 175.510 0.257 0.000 1.064 215 N CA -0.129 53.145 53.050 0.374 0.000 0.952 215 N CB 0.767 39.472 38.487 0.363 0.000 1.093 215 N HN 0.505 nan 8.380 nan 0.000 0.490 216 Q N 3.101 123.061 119.800 0.268 0.000 2.281 216 Q HA 0.329 4.669 4.340 0.000 0.000 0.267 216 Q C -0.528 175.583 176.000 0.186 0.000 1.053 216 Q CA -0.681 55.229 55.803 0.179 0.000 0.905 216 Q CB 0.411 29.247 28.738 0.164 0.000 1.195 216 Q HN 0.720 nan 8.270 nan 0.000 0.398 217 A N 3.793 126.705 122.820 0.154 0.000 2.445 217 A HA 0.607 4.927 4.320 0.000 0.000 0.242 217 A C 0.690 178.353 177.584 0.133 0.000 1.075 217 A CA 0.608 52.729 52.037 0.140 0.000 0.777 217 A CB -0.083 18.991 19.000 0.124 0.000 1.013 217 A HN 1.216 nan 8.150 nan 0.000 0.493 218 G N 0.812 109.682 108.800 0.116 0.000 2.698 218 G HA2 -0.063 3.897 3.960 0.000 0.000 0.225 218 G HA3 -0.063 3.897 3.960 0.000 0.000 0.225 218 G C -0.419 174.545 174.900 0.107 0.000 1.345 218 G CA 0.091 45.252 45.100 0.103 0.000 0.871 218 G HN 0.863 nan 8.290 nan 0.000 0.540 219 D N 0.441 120.896 120.400 0.092 0.000 2.673 219 D HA 0.244 4.884 4.640 0.000 0.000 0.278 219 D C 1.238 177.593 176.300 0.092 0.000 1.393 219 D CA 0.764 54.816 54.000 0.087 0.000 0.805 219 D CB 0.509 41.345 40.800 0.060 0.000 1.110 219 D HN 0.807 nan 8.370 nan 0.000 0.476 220 T N -1.815 112.804 114.554 0.108 0.000 2.862 220 T HA 0.401 4.751 4.350 0.000 0.000 0.276 220 T C 0.828 175.630 174.700 0.169 0.000 0.974 220 T CA -0.748 61.411 62.100 0.099 0.000 0.966 220 T CB 1.652 70.554 68.868 0.057 0.000 1.072 220 T HN 0.022 nan 8.240 nan 0.000 0.538 221 I N 1.297 121.967 120.570 0.165 0.000 2.906 221 I HA 0.037 4.207 4.170 0.000 0.000 0.302 221 I C -0.014 176.359 176.117 0.426 0.000 1.220 221 I CA -0.170 61.294 61.300 0.272 0.000 1.441 221 I CB 0.017 38.163 38.000 0.243 0.000 1.336 221 I HN 0.573 nan 8.210 nan 0.000 0.565 222 F N 8.367 128.453 119.950 0.226 0.000 2.506 222 F HA 0.148 4.675 4.527 0.000 0.000 0.351 222 F C 0.521 176.430 175.800 0.181 0.000 1.136 222 F CA 0.120 58.232 58.000 0.186 0.000 1.298 222 F CB 0.302 39.374 39.000 0.120 0.000 1.145 222 F HN 0.494 nan 8.300 nan 0.000 0.593 223 N N 5.149 123.543 118.700 -0.510 0.000 2.727 223 N HA 0.141 4.881 4.740 0.000 0.000 0.252 223 N C 0.815 175.939 175.510 -0.643 0.000 1.283 223 N CA -0.328 52.417 53.050 -0.508 0.000 0.782 223 N CB 0.406 38.450 38.487 -0.737 0.000 1.199 223 N HN 0.856 nan 8.380 nan 0.000 0.520 224 R N 2.112 122.361 120.500 -0.419 0.000 2.115 224 R HA -0.181 4.159 4.340 0.000 0.000 0.239 224 R C 1.585 177.774 176.300 -0.185 0.000 1.133 224 R CA 2.395 58.370 56.100 -0.210 0.000 0.935 224 R CB -0.166 30.183 30.300 0.082 0.000 0.853 224 R HN 0.455 nan 8.270 nan 0.000 0.433 225 A N 0.746 123.448 122.820 -0.198 0.000 1.940 225 A HA -0.211 4.109 4.320 0.000 0.000 0.219 225 A C 2.122 179.659 177.584 -0.077 0.000 1.176 225 A CA 1.771 53.722 52.037 -0.143 0.000 0.631 225 A CB -0.496 18.373 19.000 -0.217 0.000 0.814 225 A HN 0.461 nan 8.150 nan 0.000 0.446 226 K N -0.362 119.918 120.400 -0.199 0.000 2.097 226 K HA 0.008 4.328 4.320 0.000 0.000 0.205 226 K C 1.817 178.329 176.600 -0.146 0.000 1.050 226 K CA 1.027 57.208 56.287 -0.178 0.000 0.938 226 K CB -0.274 32.051 32.500 -0.292 0.000 0.718 226 K HN 0.494 nan 8.250 nan 0.000 0.442 227 L N 0.963 122.077 121.223 -0.183 0.000 2.083 227 L HA -0.200 4.141 4.340 0.000 0.000 0.209 227 L C 2.272 179.128 176.870 -0.023 0.000 1.083 227 L CA 0.978 55.739 54.840 -0.130 0.000 0.752 227 L CB -0.427 41.539 42.059 -0.156 0.000 0.899 227 L HN 0.228 nan 8.230 nan 0.000 0.433 228 L N -0.518 120.736 121.223 0.052 0.000 2.046 228 L HA -0.199 4.141 4.340 0.000 0.000 0.208 228 L C 2.373 179.323 176.870 0.134 0.000 1.077 228 L CA 0.984 55.943 54.840 0.199 0.000 0.747 228 L CB -0.710 41.509 42.059 0.266 0.000 0.896 228 L HN 0.356 nan 8.230 nan 0.000 0.432 229 N N 0.031 118.764 118.700 0.056 0.000 2.120 229 N HA -0.142 4.598 4.740 0.000 0.000 0.188 229 N C 1.921 177.426 175.510 -0.008 0.000 1.024 229 N CA 1.177 54.252 53.050 0.041 0.000 0.852 229 N CB -0.439 38.063 38.487 0.025 0.000 1.003 229 N HN 0.080 nan 8.380 nan 0.000 0.424 230 V N 0.871 120.689 119.914 -0.160 0.000 2.332 230 V HA -0.192 3.928 4.120 0.000 0.000 0.248 230 V C 2.433 178.411 176.094 -0.193 0.000 1.055 230 V CA 2.061 64.120 62.300 -0.402 0.000 1.038 230 V CB -1.290 30.192 31.823 -0.569 0.000 0.651 230 V HN 0.356 nan 8.190 nan 0.000 0.450 231 G N -0.791 107.967 108.800 -0.071 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 1.552 176.395 174.900 -0.094 0.000 1.168 231 G CA 1.157 46.230 45.100 -0.045 0.000 0.771 231 G HN 0.499 nan 8.290 nan 0.000 0.551 232 F N 1.271 121.071 119.950 -0.249 0.000 2.069 232 F HA -0.140 4.387 4.527 0.000 0.000 0.298 232 F C 2.982 178.597 175.800 -0.308 0.000 1.113 232 F CA 2.273 59.956 58.000 -0.528 0.000 1.214 232 F CB -0.212 38.185 39.000 -1.005 0.000 0.978 232 F HN 0.111 nan 8.300 nan 0.000 0.474 233 Q N 0.173 119.943 119.800 -0.051 0.000 2.030 233 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 233 Q C 2.153 178.108 176.000 -0.075 0.000 0.986 233 Q CA 1.788 57.576 55.803 -0.026 0.000 0.843 233 Q CB -0.498 28.351 28.738 0.185 0.000 0.904 233 Q HN 0.500 nan 8.270 nan 0.000 0.420 234 E N 0.368 120.528 120.200 -0.067 0.000 2.150 234 E HA -0.085 4.265 4.350 0.000 0.000 0.193 234 E C 1.845 178.355 176.600 -0.150 0.000 0.985 234 E CA 0.947 57.315 56.400 -0.053 0.000 0.814 234 E CB -0.183 29.498 29.700 -0.032 0.000 0.752 234 E HN 0.315 nan 8.360 nan 0.000 0.466 235 A N 1.035 123.652 122.820 -0.338 0.000 1.930 235 A HA -0.081 4.239 4.320 0.000 0.000 0.217 235 A C 2.295 179.885 177.584 0.010 0.000 1.175 235 A CA 0.746 52.495 52.037 -0.480 0.000 0.627 235 A CB -0.616 17.907 19.000 -0.795 0.000 0.815 235 A HN 0.188 nan 8.150 nan 0.000 0.443 236 L N -0.835 120.361 121.223 -0.046 0.000 2.353 236 L HA -0.145 4.195 4.340 0.000 0.000 0.220 236 L C 2.194 179.076 176.870 0.020 0.000 1.133 236 L CA 1.099 55.940 54.840 0.002 0.000 0.798 236 L CB -0.232 41.714 42.059 -0.188 0.000 0.922 236 L HN 0.372 nan 8.230 nan 0.000 0.445 237 K N -0.728 119.687 120.400 0.025 0.000 2.365 237 K HA -0.070 4.250 4.320 0.000 0.000 0.197 237 K C 1.152 177.800 176.600 0.080 0.000 1.042 237 K CA 0.554 56.867 56.287 0.044 0.000 0.987 237 K CB 0.145 32.673 32.500 0.047 0.000 0.779 237 K HN 0.189 nan 8.250 nan 0.000 0.484 238 D N -0.858 119.625 120.400 0.139 0.000 2.201 238 D HA -0.003 4.638 4.640 0.000 0.000 0.209 238 D C -0.318 176.094 176.300 0.187 0.000 0.961 238 D CA 1.000 55.114 54.000 0.190 0.000 0.861 238 D CB 0.359 41.367 40.800 0.347 0.000 0.997 238 D HN -0.019 nan 8.370 nan 0.000 0.486 239 Y N -0.069 120.181 120.300 -0.083 0.000 2.624 239 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 239 Y C -1.400 174.308 175.900 -0.319 0.000 1.155 239 Y CA -1.214 56.699 58.100 -0.311 0.000 1.046 239 Y CB 1.355 39.416 38.460 -0.665 0.000 1.316 239 Y HN -0.343 nan 8.280 nan 0.000 0.457 240 D N 3.429 123.369 120.400 -0.766 0.000 2.767 240 D HA 0.096 4.736 4.640 0.000 0.000 0.231 240 D C -0.782 175.223 176.300 -0.492 0.000 1.105 240 D CA 0.619 54.306 54.000 -0.521 0.000 1.024 240 D CB -1.034 39.498 40.800 -0.448 0.000 1.123 240 D HN 0.316 nan 8.370 nan 0.000 0.470 241 Y N 0.165 120.334 120.300 -0.219 0.000 2.497 241 Y HA 0.030 4.580 4.550 0.000 0.000 0.334 241 Y C 2.162 177.940 175.900 -0.204 0.000 1.199 241 Y CA 0.080 58.045 58.100 -0.226 0.000 1.425 241 Y CB 0.737 38.955 38.460 -0.403 0.000 1.291 241 Y HN 0.037 nan 8.280 nan 0.000 0.562 242 T N -2.410 112.141 114.554 -0.005 0.000 3.091 242 T HA 0.245 4.595 4.350 0.000 0.000 0.277 242 T C -0.303 174.454 174.700 0.094 0.000 0.996 242 T CA -0.324 61.826 62.100 0.084 0.000 0.897 242 T CB -0.364 68.543 68.868 0.065 0.000 1.109 242 T HN 0.571 nan 8.240 nan 0.000 0.534 243 c N 1.066 119.569 118.600 -0.162 0.000 2.880 243 c HA 0.824 5.394 4.570 0.000 0.000 0.320 243 c C -2.179 171.577 174.090 -0.556 0.000 1.176 243 c CA -1.157 55.119 56.329 -0.089 0.000 1.390 243 c CB 0.358 42.884 42.510 0.027 0.000 1.846 243 c HN 0.483 nan 8.230 nan 0.000 0.478 244 F N 4.316 124.235 119.950 -0.052 0.000 2.539 244 F HA 0.571 5.098 4.527 0.000 0.000 0.318 244 F C -0.026 175.494 175.800 -0.467 0.000 1.135 244 F CA -0.740 57.053 58.000 -0.345 0.000 0.915 244 F CB 1.984 40.691 39.000 -0.488 0.000 1.176 244 F HN 0.324 nan 8.300 nan 0.000 0.440 245 V N 4.274 123.987 119.914 -0.335 0.000 2.370 245 V HA 0.357 4.477 4.120 0.000 0.000 0.283 245 V C -0.657 175.239 176.094 -0.329 0.000 1.023 245 V CA -0.753 61.418 62.300 -0.216 0.000 0.857 245 V CB 1.076 32.879 31.823 -0.033 0.000 0.985 245 V HN 0.483 nan 8.190 nan 0.000 0.443 246 F N 3.436 123.469 119.950 0.139 0.000 2.385 246 F HA 0.583 5.110 4.527 0.000 0.000 0.360 246 F C 0.551 176.396 175.800 0.074 0.000 1.122 246 F CA -0.125 57.957 58.000 0.136 0.000 1.090 246 F CB 1.765 40.887 39.000 0.203 0.000 1.150 246 F HN 0.433 nan 8.300 nan 0.000 0.472 247 S N 2.753 118.585 115.700 0.220 0.000 2.557 247 S HA 0.391 4.861 4.470 0.000 0.000 0.291 247 S C -0.857 173.836 174.600 0.154 0.000 1.116 247 S CA -0.992 57.331 58.200 0.204 0.000 0.992 247 S CB 0.800 64.208 63.200 0.346 0.000 1.028 247 S HN 0.472 nan 8.310 nan 0.000 0.484 248 D N 2.555 123.060 120.400 0.175 0.000 2.368 248 D HA 0.035 4.675 4.640 0.000 0.000 0.240 248 D C 1.296 177.673 176.300 0.128 0.000 1.169 248 D CA -0.121 53.975 54.000 0.161 0.000 0.906 248 D CB 1.336 42.257 40.800 0.201 0.000 1.187 248 D HN 0.330 nan 8.370 nan 0.000 0.435 249 V N 1.216 121.178 119.914 0.081 0.000 3.141 249 V HA -0.162 3.958 4.120 0.000 0.000 0.265 249 V C 0.704 176.901 176.094 0.171 0.000 1.126 249 V CA 1.471 63.789 62.300 0.030 0.000 1.141 249 V CB -0.309 31.582 31.823 0.113 0.000 0.743 249 V HN 0.494 nan 8.190 nan 0.000 0.492 250 D N -0.815 119.650 120.400 0.108 0.000 2.424 250 D HA 0.155 4.795 4.640 0.000 0.000 0.220 250 D C 0.100 176.361 176.300 -0.066 0.000 1.150 250 D CA -0.063 53.862 54.000 -0.126 0.000 0.831 250 D CB -0.278 40.293 40.800 -0.381 0.000 0.981 250 D HN 0.404 nan 8.370 nan 0.000 0.500 251 L N 1.055 122.394 121.223 0.193 0.000 2.325 251 L HA 0.433 4.773 4.340 0.000 0.000 0.281 251 L C -0.733 176.280 176.870 0.239 0.000 1.004 251 L CA -0.886 54.080 54.840 0.211 0.000 0.823 251 L CB 1.806 44.016 42.059 0.252 0.000 1.236 251 L HN -0.081 nan 8.230 nan 0.000 0.415 252 I N 5.157 125.820 120.570 0.154 0.000 2.406 252 I HA 0.414 4.584 4.170 0.000 0.000 0.290 252 I C -2.214 173.911 176.117 0.013 0.000 0.999 252 I CA -2.471 58.863 61.300 0.058 0.000 1.124 252 I CB 1.716 39.761 38.000 0.075 0.000 1.289 252 I HN 0.293 nan 8.210 nan 0.000 0.441 253 P HA 0.327 nan 4.420 nan 0.000 0.278 253 P C -0.004 177.241 177.300 -0.092 0.000 1.238 253 P CA -0.415 62.687 63.100 0.004 0.000 0.794 253 P CB 1.467 33.209 31.700 0.069 0.000 0.955 254 M N 0.415 119.976 119.600 -0.065 0.000 2.441 254 M HA 0.115 4.595 4.480 0.000 0.000 0.244 254 M C 0.665 176.903 176.300 -0.104 0.000 1.122 254 M CA 0.459 55.693 55.300 -0.110 0.000 1.041 254 M CB 0.058 32.611 32.600 -0.079 0.000 1.438 254 M HN 0.323 nan 8.290 nan 0.000 0.484 255 N N 1.306 119.962 118.700 -0.074 0.000 2.461 255 N HA 0.061 4.801 4.740 0.000 0.000 0.284 255 N C -0.710 174.774 175.510 -0.044 0.000 1.049 255 N CA -0.090 52.905 53.050 -0.092 0.000 0.889 255 N CB 1.289 39.722 38.487 -0.090 0.000 1.365 255 N HN 0.070 nan 8.380 nan 0.000 0.499 256 D N 1.666 122.036 120.400 -0.050 0.000 2.390 256 D HA -0.102 4.538 4.640 0.000 0.000 0.235 256 D C 0.508 176.910 176.300 0.170 0.000 1.040 256 D CA 0.890 54.899 54.000 0.015 0.000 0.923 256 D CB -0.451 40.340 40.800 -0.015 0.000 0.886 256 D HN 0.645 nan 8.370 nan 0.000 0.532 257 H N -1.096 117.980 119.070 0.011 0.000 2.553 257 H HA 0.080 4.636 4.556 0.000 0.000 0.265 257 H C 0.261 175.630 175.328 0.069 0.000 0.964 257 H CA -0.374 55.696 56.048 0.037 0.000 1.156 257 H CB 0.334 30.114 29.762 0.030 0.000 1.411 257 H HN -0.012 nan 8.280 nan 0.000 0.558 258 N N 1.938 120.755 118.700 0.195 0.000 2.448 258 N HA 0.081 4.821 4.740 0.000 0.000 0.250 258 N C -0.677 174.989 175.510 0.259 0.000 1.136 258 N CA -0.164 52.995 53.050 0.181 0.000 0.953 258 N CB 0.259 38.845 38.487 0.165 0.000 1.251 258 N HN 0.189 nan 8.380 nan 0.000 0.502 259 A N 3.833 126.802 122.820 0.248 0.000 2.491 259 A HA 0.059 4.380 4.320 0.000 0.000 0.261 259 A C -0.448 177.320 177.584 0.307 0.000 1.101 259 A CA 0.078 52.271 52.037 0.260 0.000 0.772 259 A CB -0.274 18.894 19.000 0.279 0.000 1.043 259 A HN 0.647 nan 8.150 nan 0.000 0.501 260 Y N 2.955 123.260 120.300 0.007 0.000 2.826 260 Y HA 0.364 4.914 4.550 0.000 0.000 0.371 260 Y C 0.795 176.683 175.900 -0.020 0.000 1.252 260 Y CA -0.192 57.911 58.100 0.004 0.000 1.813 260 Y CB -0.343 38.086 38.460 -0.052 0.000 1.913 260 Y HN 0.872 nan 8.280 nan 0.000 0.447 261 R N -1.975 118.573 120.500 0.081 0.000 2.781 261 R HA 0.702 5.042 4.340 0.000 0.000 0.268 261 R C -1.482 174.853 176.300 0.060 0.000 1.047 261 R CA -0.793 55.286 56.100 -0.035 0.000 0.925 261 R CB -0.062 30.009 30.300 -0.381 0.000 1.246 261 R HN 0.058 nan 8.270 nan 0.000 0.456 262 c N 0.382 119.000 118.600 0.030 0.000 2.443 262 c HA 0.747 5.318 4.570 0.000 0.000 0.369 262 c C -0.386 173.674 174.090 -0.050 0.000 1.241 262 c CA -0.122 56.300 56.329 0.156 0.000 2.413 262 c CB -0.390 42.232 42.510 0.188 0.000 2.451 262 c HN 0.531 nan 8.230 nan 0.000 0.595 263 F N -0.083 119.942 119.950 0.124 0.000 2.679 263 F HA 0.373 4.900 4.527 0.000 0.000 0.341 263 F C 1.583 177.450 175.800 0.111 0.000 1.095 263 F CA -0.583 57.485 58.000 0.113 0.000 1.004 263 F CB 0.730 39.787 39.000 0.096 0.000 1.388 263 F HN 0.580 nan 8.300 nan 0.000 0.505 264 S N -0.940 114.930 115.700 0.283 0.000 2.469 264 S HA -0.025 4.445 4.470 0.000 0.000 0.238 264 S C 0.335 175.035 174.600 0.168 0.000 0.998 264 S CA 0.800 59.109 58.200 0.181 0.000 0.957 264 S CB -0.278 63.008 63.200 0.144 0.000 0.764 264 S HN 0.529 nan 8.310 nan 0.000 0.514 265 Q N 0.789 120.710 119.800 0.201 0.000 2.433 265 Q HA 0.555 4.895 4.340 0.000 0.000 0.279 265 Q C -3.107 173.004 176.000 0.185 0.000 1.105 265 Q CA -2.528 53.360 55.803 0.141 0.000 0.815 265 Q CB 1.360 30.150 28.738 0.087 0.000 1.403 265 Q HN 0.051 nan 8.270 nan 0.000 0.435 266 P HA 0.037 nan 4.420 nan 0.000 0.265 266 P C -0.580 176.881 177.300 0.268 0.000 1.187 266 P CA 0.156 63.392 63.100 0.228 0.000 0.766 266 P CB 0.484 32.238 31.700 0.090 0.000 0.820 267 R N 2.265 122.981 120.500 0.360 0.000 2.343 267 R HA 0.348 4.688 4.340 0.000 0.000 0.320 267 R C -1.024 175.461 176.300 0.308 0.000 0.956 267 R CA -0.676 55.569 56.100 0.242 0.000 0.836 267 R CB 0.041 30.437 30.300 0.161 0.000 1.151 267 R HN 0.461 nan 8.270 nan 0.000 0.450 268 H N 4.816 123.987 119.070 0.169 0.000 2.594 268 H HA 0.300 4.856 4.556 0.000 0.000 0.304 268 H C 0.451 175.737 175.328 -0.069 0.000 1.068 268 H CA -0.355 55.709 56.048 0.027 0.000 1.308 268 H CB 0.569 30.434 29.762 0.173 0.000 1.409 268 H HN 0.756 nan 8.280 nan 0.000 0.460 269 I N 2.139 122.510 120.570 -0.332 0.000 2.556 269 I HA -0.066 4.104 4.170 0.000 0.000 0.251 269 I C 0.945 176.863 176.117 -0.331 0.000 1.105 269 I CA 0.506 61.614 61.300 -0.321 0.000 1.436 269 I CB -0.034 37.738 38.000 -0.380 0.000 1.139 269 I HN 0.537 nan 8.210 nan 0.000 0.438 270 S N 1.995 117.461 115.700 -0.389 0.000 4.183 270 S HA 0.144 4.614 4.470 0.000 0.000 0.195 270 S C 1.116 175.563 174.600 -0.256 0.000 1.421 270 S CA -0.406 57.680 58.200 -0.191 0.000 0.920 270 S CB -0.343 62.847 63.200 -0.016 0.000 1.525 270 S HN 0.296 nan 8.310 nan 0.000 0.447 271 V N -1.432 118.332 119.914 -0.250 0.000 2.788 271 V HA 0.472 4.592 4.120 0.000 0.000 0.251 271 V C 1.012 177.139 176.094 0.054 0.000 1.068 271 V CA 0.732 62.966 62.300 -0.109 0.000 1.090 271 V CB -0.796 30.982 31.823 -0.075 0.000 0.710 271 V HN 0.838 nan 8.190 nan 0.000 0.467 272 A N 0.869 123.727 122.820 0.064 0.000 3.159 272 A HA 0.755 5.075 4.320 0.000 0.000 0.330 272 A C -0.163 177.467 177.584 0.077 0.000 1.032 272 A CA -0.495 51.610 52.037 0.113 0.000 0.841 272 A CB -0.026 19.068 19.000 0.156 0.000 1.093 272 A HN 0.430 nan 8.150 nan 0.000 0.478 273 M N 1.281 120.902 119.600 0.036 0.000 2.235 273 M HA 0.162 4.642 4.480 0.000 0.000 0.351 273 M C 1.079 177.123 176.300 -0.427 0.000 1.178 273 M CA -0.444 54.792 55.300 -0.107 0.000 1.143 273 M CB 0.880 33.441 32.600 -0.064 0.000 1.530 273 M HN 0.704 nan 8.290 nan 0.000 0.461 274 D N 2.332 122.353 120.400 -0.631 0.000 2.117 274 D HA -0.235 4.405 4.640 0.000 0.000 0.197 274 D C 1.376 177.280 176.300 -0.659 0.000 0.987 274 D CA 1.663 54.985 54.000 -1.129 0.000 0.829 274 D CB -0.511 39.875 40.800 -0.690 0.000 0.961 274 D HN 0.713 nan 8.370 nan 0.000 0.460 275 K N -0.068 120.024 120.400 -0.514 0.000 2.442 275 K HA -0.094 4.226 4.320 0.000 0.000 0.198 275 K C 0.824 177.088 176.600 -0.559 0.000 1.044 275 K CA 0.765 56.720 56.287 -0.552 0.000 0.948 275 K CB -0.538 31.508 32.500 -0.757 0.000 0.762 275 K HN 0.258 nan 8.250 nan 0.000 0.472 276 F N 0.746 120.533 119.950 -0.271 0.000 2.708 276 F HA 0.300 4.827 4.527 0.000 0.000 0.300 276 F C 0.798 176.495 175.800 -0.172 0.000 1.118 276 F CA -0.321 57.554 58.000 -0.209 0.000 1.307 276 F CB 1.324 40.192 39.000 -0.220 0.000 0.986 276 F HN 0.246 nan 8.300 nan 0.000 0.522 277 G N 0.314 109.054 108.800 -0.099 0.000 2.246 277 G HA2 -0.358 3.602 3.960 0.000 0.000 0.273 277 G HA3 -0.358 3.602 3.960 0.000 0.000 0.273 277 G C 0.253 175.237 174.900 0.141 0.000 1.055 277 G CA -0.008 45.094 45.100 0.004 0.000 0.851 277 G HN 0.473 nan 8.290 nan 0.000 0.500 278 F N -1.675 118.306 119.950 0.052 0.000 3.091 278 F HA -0.211 4.316 4.527 0.000 0.000 0.288 278 F C 1.143 176.970 175.800 0.044 0.000 0.907 278 F CA 1.726 59.751 58.000 0.041 0.000 1.028 278 F CB -2.015 36.994 39.000 0.015 0.000 1.022 278 F HN 1.362 nan 8.300 nan 0.000 0.665 279 S N -2.069 113.719 115.700 0.148 0.000 2.643 279 S HA 0.784 5.255 4.470 0.000 0.000 0.270 279 S C -0.590 174.039 174.600 0.050 0.000 1.166 279 S CA -1.527 56.733 58.200 0.100 0.000 0.815 279 S CB 1.575 64.824 63.200 0.081 0.000 1.139 279 S HN 0.226 nan 8.310 nan 0.000 0.472 280 L N 2.141 123.368 121.223 0.007 0.000 2.426 280 L HA 0.316 4.656 4.340 0.000 0.000 0.271 280 L C -0.986 175.724 176.870 -0.266 0.000 1.169 280 L CA -1.664 53.121 54.840 -0.093 0.000 0.836 280 L CB 0.478 42.517 42.059 -0.034 0.000 1.112 280 L HN 0.645 nan 8.230 nan 0.000 0.465 281 P HA -0.112 nan 4.420 nan 0.000 0.221 281 P C -0.805 176.395 177.300 -0.168 0.000 1.150 281 P CA 1.297 64.019 63.100 -0.630 0.000 0.800 281 P CB 0.108 30.987 31.700 -1.369 0.000 0.787 282 Y N -6.726 113.410 120.300 -0.274 0.000 2.565 282 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 282 Y C 0.749 176.583 175.900 -0.109 0.000 1.150 282 Y CA -1.147 56.856 58.100 -0.162 0.000 1.055 282 Y CB 0.253 38.616 38.460 -0.161 0.000 1.337 282 Y HN -0.375 nan 8.280 nan 0.000 0.457 283 V N 1.641 121.560 119.914 0.010 0.000 2.688 283 V HA -0.234 3.886 4.120 0.000 0.000 0.256 283 V C 1.193 177.195 176.094 -0.152 0.000 1.084 283 V CA 2.558 64.828 62.300 -0.050 0.000 1.103 283 V CB -0.286 31.530 31.823 -0.010 0.000 0.688 283 V HN 0.951 nan 8.190 nan 0.000 0.480 284 Q N -1.508 118.166 119.800 -0.210 0.000 2.280 284 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 284 Q C -0.016 175.561 176.000 -0.706 0.000 0.890 284 Q CA -0.395 55.011 55.803 -0.662 0.000 0.947 284 Q CB 0.357 28.562 28.738 -0.889 0.000 1.081 284 Q HN 0.741 nan 8.270 nan 0.000 0.502 285 Y N 0.133 119.888 120.300 -0.909 0.000 2.632 285 Y HA -0.076 4.475 4.550 0.000 0.000 0.329 285 Y C -0.111 175.404 175.900 -0.640 0.000 1.174 285 Y CA 0.142 57.620 58.100 -1.037 0.000 1.469 285 Y CB 0.239 37.898 38.460 -1.334 0.000 1.242 285 Y HN 0.049 nan 8.280 nan 0.000 0.540 286 F N 5.298 124.508 119.950 -1.233 0.000 2.815 286 F HA 0.487 5.014 4.527 0.000 0.000 0.323 286 F C 0.569 175.792 175.800 -0.962 0.000 1.151 286 F CA -0.474 56.842 58.000 -1.140 0.000 1.191 286 F CB -0.085 38.617 39.000 -0.496 0.000 1.069 286 F HN 0.604 nan 8.300 nan 0.000 0.514 287 G N -0.409 107.468 108.800 -1.539 0.000 2.537 287 G HA2 0.473 4.434 3.960 0.000 0.000 0.297 287 G HA3 0.473 4.434 3.960 0.000 0.000 0.297 287 G C 0.742 175.464 174.900 -0.295 0.000 1.310 287 G CA 0.111 44.747 45.100 -0.772 0.000 1.027 287 G HN 0.840 nan 8.290 nan 0.000 0.505 288 G N -1.890 106.906 108.800 -0.006 0.000 4.269 288 G HA2 -0.148 3.812 3.960 0.000 0.000 0.290 288 G HA3 -0.148 3.812 3.960 0.000 0.000 0.290 288 G C -0.071 174.860 174.900 0.052 0.000 1.570 288 G CA 0.595 45.770 45.100 0.125 0.000 1.072 288 G HN 1.710 nan 8.290 nan 0.000 0.681 289 V N 1.653 121.555 119.914 -0.019 0.000 2.577 289 V HA 0.763 4.883 4.120 0.000 0.000 0.303 289 V C 0.114 176.104 176.094 -0.173 0.000 1.042 289 V CA 0.292 62.555 62.300 -0.061 0.000 0.872 289 V CB 1.544 33.324 31.823 -0.071 0.000 0.998 289 V HN 1.756 nan 8.190 nan 0.000 0.423 290 S N 2.840 118.464 115.700 -0.125 0.000 2.638 290 S HA 0.987 5.457 4.470 0.000 0.000 0.274 290 S C -0.810 173.847 174.600 0.094 0.000 1.157 290 S CA -0.372 57.748 58.200 -0.133 0.000 0.826 290 S CB 2.371 65.245 63.200 -0.544 0.000 1.139 290 S HN 1.692 nan 8.310 nan 0.000 0.474 291 A N 0.682 123.623 122.820 0.202 0.000 2.398 291 A HA 0.809 5.129 4.320 0.000 0.000 0.301 291 A C -1.742 176.089 177.584 0.412 0.000 1.041 291 A CA -0.568 51.624 52.037 0.259 0.000 0.711 291 A CB 1.012 20.112 19.000 0.167 0.000 1.240 291 A HN 0.715 nan 8.150 nan 0.000 0.420 292 L N 1.608 123.120 121.223 0.482 0.000 2.386 292 L HA 0.591 4.931 4.340 0.000 0.000 0.271 292 L C 0.849 177.996 176.870 0.461 0.000 0.993 292 L CA -0.095 55.048 54.840 0.506 0.000 0.819 292 L CB 2.141 44.590 42.059 0.651 0.000 1.294 292 L HN 0.862 nan 8.230 nan 0.000 0.414 293 S N 1.301 117.228 115.700 0.378 0.000 2.600 293 S HA 0.196 4.666 4.470 0.000 0.000 0.265 293 S C 1.103 175.977 174.600 0.458 0.000 1.325 293 S CA -0.271 58.142 58.200 0.356 0.000 1.002 293 S CB 0.750 64.104 63.200 0.257 0.000 0.921 293 S HN 0.702 nan 8.310 nan 0.000 0.554 294 K N 0.022 120.724 120.400 0.503 0.000 2.063 294 K HA -0.208 4.113 4.320 0.000 0.000 0.208 294 K C 2.243 179.070 176.600 0.379 0.000 1.048 294 K CA 1.638 58.269 56.287 0.574 0.000 0.928 294 K CB -0.322 32.497 32.500 0.533 0.000 0.713 294 K HN 0.649 nan 8.250 nan 0.000 0.442 295 Q N 1.046 121.008 119.800 0.271 0.000 2.124 295 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 295 Q C 1.848 177.941 176.000 0.155 0.000 0.977 295 Q CA 1.736 57.649 55.803 0.184 0.000 0.850 295 Q CB -0.009 28.813 28.738 0.139 0.000 0.901 295 Q HN 0.395 nan 8.270 nan 0.000 0.429 296 Q N -1.345 118.569 119.800 0.190 0.000 2.084 296 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 296 Q C 1.762 177.831 176.000 0.116 0.000 0.978 296 Q CA 1.467 57.361 55.803 0.152 0.000 0.844 296 Q CB -0.245 28.616 28.738 0.205 0.000 0.898 296 Q HN 0.395 nan 8.270 nan 0.000 0.426 297 F N 0.882 120.825 119.950 -0.012 0.000 2.102 297 F HA -0.179 4.348 4.527 0.000 0.000 0.298 297 F C 1.733 177.349 175.800 -0.305 0.000 1.105 297 F CA 1.244 59.098 58.000 -0.243 0.000 1.239 297 F CB -0.053 38.657 39.000 -0.484 0.000 0.991 297 F HN -0.026 nan 8.300 nan 0.000 0.474 298 L N -0.772 120.425 121.223 -0.042 0.000 2.046 298 L HA -0.240 4.100 4.340 0.000 0.000 0.208 298 L C 2.316 179.115 176.870 -0.119 0.000 1.077 298 L CA 1.751 56.542 54.840 -0.083 0.000 0.747 298 L CB -1.261 40.844 42.059 0.076 0.000 0.896 298 L HN 0.111 nan 8.230 nan 0.000 0.432 299 T N 0.798 115.313 114.554 -0.065 0.000 2.803 299 T HA -0.160 4.190 4.350 0.000 0.000 0.269 299 T C 1.563 176.200 174.700 -0.105 0.000 1.052 299 T CA 1.623 63.688 62.100 -0.059 0.000 1.136 299 T CB -0.276 68.580 68.868 -0.021 0.000 0.864 299 T HN 0.492 nan 8.240 nan 0.000 0.467 300 I N -0.975 119.489 120.570 -0.177 0.000 3.861 300 I HA 0.391 4.561 4.170 0.000 0.000 0.329 300 I C 0.493 176.458 176.117 -0.254 0.000 1.321 300 I CA -0.229 60.960 61.300 -0.186 0.000 1.126 300 I CB -0.469 37.423 38.000 -0.180 0.000 1.018 300 I HN 0.021 nan 8.210 nan 0.000 0.407 301 N N 2.303 120.824 118.700 -0.297 0.000 2.754 301 N HA -0.149 4.591 4.740 0.000 0.000 0.248 301 N C 0.565 175.780 175.510 -0.492 0.000 1.093 301 N CA 0.992 53.861 53.050 -0.301 0.000 0.699 301 N CB -1.254 37.134 38.487 -0.165 0.000 1.016 301 N HN 1.029 nan 8.380 nan 0.000 0.552 302 G N -1.481 106.723 108.800 -0.993 0.000 2.601 302 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 302 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 302 G C -0.144 174.304 174.900 -0.754 0.000 1.289 302 G CA 0.136 44.238 45.100 -1.663 0.000 0.920 302 G HN 0.403 nan 8.290 nan 0.000 0.571 303 F N 2.333 121.945 119.950 -0.565 0.000 2.408 303 F HA 0.602 5.129 4.527 0.000 0.000 0.325 303 F C -1.162 174.501 175.800 -0.229 0.000 1.082 303 F CA -2.311 55.480 58.000 -0.348 0.000 1.032 303 F CB 0.730 39.549 39.000 -0.301 0.000 1.259 303 F HN 0.346 nan 8.300 nan 0.000 0.503 304 P HA 0.114 nan 4.420 nan 0.000 0.275 304 P C -0.353 176.960 177.300 0.022 0.000 1.228 304 P CA -0.099 63.031 63.100 0.050 0.000 0.786 304 P CB 1.132 32.928 31.700 0.160 0.000 0.927 305 N N 1.645 120.348 118.700 0.005 0.000 2.325 305 N HA -0.033 4.707 4.740 0.000 0.000 0.182 305 N C 0.563 175.952 175.510 -0.201 0.000 1.088 305 N CA 0.489 53.485 53.050 -0.090 0.000 0.879 305 N CB -0.172 38.300 38.487 -0.026 0.000 0.983 305 N HN 0.532 nan 8.380 nan 0.000 0.471 306 N N -0.369 118.289 118.700 -0.070 0.000 2.295 306 N HA -0.016 4.724 4.740 0.000 0.000 0.221 306 N C -0.931 174.450 175.510 -0.216 0.000 1.129 306 N CA -0.220 52.777 53.050 -0.089 0.000 0.836 306 N CB -0.679 37.837 38.487 0.048 0.000 1.040 306 N HN 0.050 nan 8.380 nan 0.000 0.494 307 Y N 0.636 120.727 120.300 -0.348 0.000 2.595 307 Y HA 0.341 4.891 4.550 0.000 0.000 0.336 307 Y C -0.570 175.147 175.900 -0.305 0.000 0.996 307 Y CA -1.061 56.909 58.100 -0.217 0.000 1.260 307 Y CB 0.041 38.380 38.460 -0.201 0.000 1.108 307 Y HN 0.058 nan 8.280 nan 0.000 0.509 308 W N 2.399 123.738 121.300 0.065 0.000 2.417 308 W HA 0.601 5.261 4.660 0.000 0.000 0.317 308 W C 0.527 177.113 176.519 0.112 0.000 1.121 308 W CA -0.302 57.088 57.345 0.075 0.000 1.208 308 W CB 1.322 30.809 29.460 0.045 0.000 1.253 308 W HN 0.825 nan 8.180 nan 0.000 0.533 309 G N 1.859 110.877 108.800 0.364 0.000 2.781 309 G HA2 -0.269 3.691 3.960 0.000 0.000 0.683 309 G HA3 -0.269 3.691 3.960 0.000 0.000 0.683 309 G C -0.992 174.098 174.900 0.316 0.000 1.390 309 G CA -1.129 44.174 45.100 0.339 0.000 0.850 309 G HN 0.776 nan 8.290 nan 0.000 0.557 310 W N 1.157 122.554 121.300 0.161 0.000 2.231 310 W HA 0.469 5.129 4.660 0.000 0.000 0.341 310 W C 0.929 177.504 176.519 0.094 0.000 1.298 310 W CA 2.349 59.772 57.345 0.130 0.000 1.266 310 W CB 0.418 29.943 29.460 0.109 0.000 1.172 310 W HN 2.402 nan 8.180 nan 0.000 0.568 311 G N 2.981 111.187 108.800 -0.991 0.000 2.712 311 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 0.533 175.165 174.900 -0.447 0.000 1.181 311 G CA 0.036 44.528 45.100 -1.014 0.000 0.762 311 G HN 2.088 nan 8.290 nan 0.000 0.641 312 G N 0.632 109.172 108.800 -0.433 0.000 2.322 312 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 312 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 312 G C 1.420 176.037 174.900 -0.471 0.000 0.992 312 G CA 1.678 46.622 45.100 -0.260 0.000 0.624 312 G HN 2.242 nan 8.290 nan 0.000 0.543 313 E N 1.884 121.684 120.200 -0.667 0.000 2.204 313 E HA -0.131 4.220 4.350 0.000 0.000 0.194 313 E C 1.780 177.982 176.600 -0.662 0.000 0.989 313 E CA 1.890 57.673 56.400 -1.029 0.000 0.824 313 E CB -0.582 28.673 29.700 -0.742 0.000 0.756 313 E HN 0.584 nan 8.360 nan 0.000 0.477 314 D N 1.233 121.354 120.400 -0.466 0.000 2.183 314 D HA -0.170 4.470 4.640 0.000 0.000 0.203 314 D C 1.248 177.423 176.300 -0.209 0.000 0.969 314 D CA 0.857 54.645 54.000 -0.353 0.000 0.842 314 D CB -0.461 40.143 40.800 -0.326 0.000 0.957 314 D HN 0.113 nan 8.370 nan 0.000 0.484 315 D N 0.859 121.152 120.400 -0.179 0.000 2.149 315 D HA -0.146 4.495 4.640 0.000 0.000 0.201 315 D C 1.692 177.959 176.300 -0.054 0.000 0.972 315 D CA 0.770 54.740 54.000 -0.050 0.000 0.835 315 D CB -0.239 40.551 40.800 -0.018 0.000 0.966 315 D HN 0.331 nan 8.370 nan 0.000 0.476 316 D N 0.912 121.191 120.400 -0.202 0.000 2.104 316 D HA -0.132 4.508 4.640 0.000 0.000 0.194 316 D C 2.304 178.499 176.300 -0.174 0.000 0.994 316 D CA 0.622 54.516 54.000 -0.177 0.000 0.830 316 D CB 0.043 40.611 40.800 -0.386 0.000 0.959 316 D HN 0.176 nan 8.370 nan 0.000 0.452 317 I N 0.297 120.714 120.570 -0.255 0.000 2.208 317 I HA -0.257 3.913 4.170 0.000 0.000 0.245 317 I C 2.438 178.423 176.117 -0.220 0.000 1.097 317 I CA 0.756 61.915 61.300 -0.235 0.000 1.363 317 I CB -0.423 37.349 38.000 -0.380 0.000 1.051 317 I HN 0.035 nan 8.210 nan 0.000 0.413 318 F N 2.396 122.155 119.950 -0.319 0.000 2.095 318 F HA -0.267 4.261 4.527 0.000 0.000 0.298 318 F C 2.356 177.911 175.800 -0.409 0.000 1.104 318 F CA 1.801 59.539 58.000 -0.438 0.000 1.232 318 F CB -0.458 38.343 39.000 -0.331 0.000 0.987 318 F HN 0.078 nan 8.300 nan 0.000 0.475 319 N N 0.783 119.275 118.700 -0.345 0.000 2.104 319 N HA -0.167 4.573 4.740 0.000 0.000 0.190 319 N C 1.947 177.072 175.510 -0.642 0.000 1.024 319 N CA 1.506 54.172 53.050 -0.639 0.000 0.853 319 N CB -0.479 37.797 38.487 -0.352 0.000 1.008 319 N HN 0.421 nan 8.380 nan 0.000 0.424 320 R N 0.628 120.956 120.500 -0.287 0.000 2.073 320 R HA -0.007 4.333 4.340 0.000 0.000 0.234 320 R C 2.370 178.543 176.300 -0.211 0.000 1.134 320 R CA 0.837 56.863 56.100 -0.123 0.000 0.952 320 R CB -0.526 29.719 30.300 -0.092 0.000 0.850 320 R HN 0.211 nan 8.270 nan 0.000 0.433 321 L N 0.212 121.221 121.223 -0.357 0.000 2.017 321 L HA -0.183 4.157 4.340 0.000 0.000 0.208 321 L C 2.462 179.090 176.870 -0.404 0.000 1.073 321 L CA 1.076 55.697 54.840 -0.366 0.000 0.745 321 L CB -0.477 41.286 42.059 -0.494 0.000 0.894 321 L HN 0.026 nan 8.230 nan 0.000 0.432 322 V N -0.758 118.766 119.914 -0.651 0.000 2.358 322 V HA -0.271 3.849 4.120 0.000 0.000 0.246 322 V C 2.150 178.075 176.094 -0.280 0.000 1.047 322 V CA 1.754 63.710 62.300 -0.573 0.000 1.035 322 V CB -0.547 30.762 31.823 -0.857 0.000 0.658 322 V HN 0.311 nan 8.190 nan 0.000 0.452 323 F N -0.626 119.191 119.950 -0.222 0.000 2.451 323 F HA -0.051 4.476 4.527 0.000 0.000 0.299 323 F C 2.099 177.828 175.800 -0.119 0.000 1.101 323 F CA 0.375 58.291 58.000 -0.140 0.000 1.436 323 F CB 0.111 39.041 39.000 -0.115 0.000 1.074 323 F HN 0.024 nan 8.300 nan 0.000 0.553 324 R N 0.370 120.886 120.500 0.026 0.000 2.515 324 R HA 0.199 4.539 4.340 0.000 0.000 0.294 324 R C 1.128 177.410 176.300 -0.030 0.000 1.021 324 R CA 0.485 56.581 56.100 -0.008 0.000 1.081 324 R CB -0.141 30.139 30.300 -0.034 0.000 1.263 324 R HN 0.291 nan 8.270 nan 0.000 0.557 325 G N 1.187 109.964 108.800 -0.038 0.000 2.143 325 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 325 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 325 G C 0.206 175.068 174.900 -0.063 0.000 0.991 325 G CA 0.441 45.516 45.100 -0.041 0.000 0.689 325 G HN 0.254 nan 8.290 nan 0.000 0.522 326 M N 0.391 119.926 119.600 -0.109 0.000 2.613 326 M HA 0.642 5.122 4.480 0.000 0.000 0.301 326 M C 0.681 176.886 176.300 -0.158 0.000 1.205 326 M CA -0.224 55.010 55.300 -0.110 0.000 0.950 326 M CB 2.031 34.565 32.600 -0.111 0.000 1.585 326 M HN 0.537 nan 8.290 nan 0.000 0.490 327 S N 0.440 116.073 115.700 -0.112 0.000 2.599 327 S HA 0.687 5.157 4.470 0.000 0.000 0.287 327 S C -0.817 173.734 174.600 -0.082 0.000 1.105 327 S CA -1.041 57.096 58.200 -0.104 0.000 0.899 327 S CB 1.264 64.439 63.200 -0.040 0.000 1.100 327 S HN 0.492 nan 8.310 nan 0.000 0.482 328 I N 2.576 123.115 120.570 -0.051 0.000 2.371 328 I HA 0.365 4.535 4.170 0.000 0.000 0.290 328 I C 0.743 176.889 176.117 0.048 0.000 1.028 328 I CA -0.063 61.238 61.300 0.002 0.000 1.345 328 I CB 0.871 38.903 38.000 0.052 0.000 1.407 328 I HN 0.819 nan 8.210 nan 0.000 0.501 329 S N 7.930 123.660 115.700 0.051 0.000 2.554 329 S HA 0.645 5.115 4.470 0.000 0.000 0.278 329 S C -0.238 174.335 174.600 -0.045 0.000 1.242 329 S CA -0.548 57.637 58.200 -0.025 0.000 1.051 329 S CB 0.915 64.059 63.200 -0.093 0.000 0.986 329 S HN 0.634 nan 8.310 nan 0.000 0.502 330 R N 2.824 123.276 120.500 -0.080 0.000 2.668 330 R HA 0.502 4.843 4.340 0.000 0.000 0.272 330 R C -2.624 173.611 176.300 -0.108 0.000 1.019 330 R CA -1.676 54.381 56.100 -0.071 0.000 0.894 330 R CB 1.808 32.127 30.300 0.033 0.000 1.228 330 R HN 0.533 nan 8.270 nan 0.000 0.460 331 P HA 0.089 nan 4.420 nan 0.000 0.279 331 P C -1.072 176.217 177.300 -0.018 0.000 1.282 331 P CA -0.555 62.508 63.100 -0.063 0.000 0.788 331 P CB 0.433 32.110 31.700 -0.039 0.000 1.139 332 N N -1.331 117.374 118.700 0.007 0.000 2.381 332 N HA 0.205 4.945 4.740 0.000 0.000 0.254 332 N C 1.198 176.722 175.510 0.022 0.000 1.264 332 N CA -0.112 52.948 53.050 0.017 0.000 0.942 332 N CB -0.373 38.128 38.487 0.024 0.000 1.190 332 N HN 0.383 nan 8.380 nan 0.000 0.495 333 A N 0.359 123.197 122.820 0.030 0.000 1.948 333 A HA -0.151 4.169 4.320 0.000 0.000 0.220 333 A C 1.995 179.606 177.584 0.044 0.000 1.177 333 A CA 1.843 53.907 52.037 0.044 0.000 0.636 333 A CB -1.114 17.918 19.000 0.052 0.000 0.815 333 A HN 0.501 nan 8.150 nan 0.000 0.449 334 V N -0.702 119.226 119.914 0.024 0.000 2.307 334 V HA -0.193 3.927 4.120 0.000 0.000 0.245 334 V C 2.533 178.631 176.094 0.007 0.000 1.045 334 V CA 1.897 64.201 62.300 0.006 0.000 1.024 334 V CB -0.651 31.165 31.823 -0.012 0.000 0.651 334 V HN 0.369 nan 8.190 nan 0.000 0.449 335 V N 0.865 120.790 119.914 0.017 0.000 2.515 335 V HA -0.094 4.026 4.120 0.000 0.000 0.250 335 V C 2.288 178.403 176.094 0.034 0.000 1.058 335 V CA 1.898 64.213 62.300 0.026 0.000 1.064 335 V CB -0.986 30.877 31.823 0.066 0.000 0.675 335 V HN 0.619 nan 8.190 nan 0.000 0.461 336 G N -0.611 108.207 108.800 0.030 0.000 3.181 336 G HA2 -0.005 3.955 3.960 0.000 0.000 0.219 336 G HA3 -0.005 3.955 3.960 0.000 0.000 0.219 336 G C 0.607 175.535 174.900 0.047 0.000 1.182 336 G CA 0.033 45.147 45.100 0.022 0.000 0.791 336 G HN 0.416 nan 8.290 nan 0.000 0.537 337 T N 1.762 116.357 114.554 0.068 0.000 2.867 337 T HA 0.366 4.716 4.350 0.000 0.000 0.297 337 T C 0.054 174.809 174.700 0.092 0.000 0.989 337 T CA 0.743 62.916 62.100 0.122 0.000 1.159 337 T CB 0.772 69.713 68.868 0.120 0.000 0.928 337 T HN 0.049 nan 8.240 nan 0.000 0.538 338 T N 5.054 119.664 114.554 0.095 0.000 2.893 338 T HA 0.442 4.792 4.350 0.000 0.000 0.293 338 T C -0.179 174.551 174.700 0.050 0.000 1.027 338 T CA -0.859 61.281 62.100 0.068 0.000 0.988 338 T CB 1.511 70.423 68.868 0.074 0.000 1.043 338 T HN 0.370 nan 8.240 nan 0.000 0.461 339 R N 1.981 122.523 120.500 0.069 0.000 2.346 339 R HA 0.321 4.661 4.340 0.000 0.000 0.311 339 R C -0.508 175.886 176.300 0.156 0.000 0.983 339 R CA -0.751 55.413 56.100 0.107 0.000 0.880 339 R CB 0.976 31.350 30.300 0.123 0.000 1.100 339 R HN 0.637 nan 8.270 nan 0.000 0.453 340 H N 4.955 124.015 119.070 -0.017 0.000 2.504 340 H HA 0.228 4.784 4.556 0.000 0.000 0.322 340 H C -0.274 174.949 175.328 -0.175 0.000 1.055 340 H CA -0.623 55.365 56.048 -0.100 0.000 1.231 340 H CB 0.812 30.474 29.762 -0.167 0.000 1.417 340 H HN 0.538 nan 8.280 nan 0.000 0.472 341 I N 6.923 126.973 120.570 -0.867 0.000 2.578 341 I HA -0.015 4.155 4.170 0.000 0.000 0.286 341 I C 0.704 176.437 176.117 -0.639 0.000 1.126 341 I CA -0.045 60.699 61.300 -0.927 0.000 1.380 341 I CB 0.000 37.226 38.000 -1.290 0.000 1.408 341 I HN 0.405 nan 8.210 nan 0.000 0.532 342 R N 5.792 126.139 120.500 -0.253 0.000 2.585 342 R HA 0.285 4.626 4.340 0.000 0.000 0.275 342 R C -0.478 175.792 176.300 -0.051 0.000 1.018 342 R CA -0.198 55.828 56.100 -0.123 0.000 1.072 342 R CB -0.059 30.212 30.300 -0.048 0.000 0.953 342 R HN 0.725 nan 8.270 nan 0.000 0.419 343 H N -1.377 117.722 119.070 0.048 0.000 3.014 343 H HA 0.399 4.955 4.556 0.000 0.000 0.337 343 H C -1.153 174.201 175.328 0.043 0.000 1.320 343 H CA -0.989 55.103 56.048 0.074 0.000 1.128 343 H CB 0.700 30.567 29.762 0.176 0.000 1.862 343 H HN 0.674 nan 8.280 nan 0.000 0.536 344 S N 0.491 116.308 115.700 0.195 0.000 2.669 344 S HA 0.459 4.929 4.470 0.000 0.000 0.270 344 S C 0.082 174.783 174.600 0.169 0.000 1.225 344 S CA -1.218 57.045 58.200 0.105 0.000 0.991 344 S CB 0.829 64.055 63.200 0.044 0.000 0.987 344 S HN 0.710 nan 8.310 nan 0.000 0.552 345 R N 1.200 121.737 120.500 0.062 0.000 2.585 345 R HA 0.133 4.473 4.340 0.000 0.000 0.275 345 R C -0.323 175.978 176.300 0.003 0.000 1.018 345 R CA 0.249 56.369 56.100 0.032 0.000 1.072 345 R CB -0.046 30.240 30.300 -0.024 0.000 0.953 345 R HN 0.638 nan 8.270 nan 0.000 0.419 346 D N 2.605 122.987 120.400 -0.030 0.000 2.304 346 D HA 0.094 4.734 4.640 0.000 0.000 0.247 346 D C 0.015 176.286 176.300 -0.048 0.000 1.089 346 D CA -0.175 53.772 54.000 -0.089 0.000 0.910 346 D CB 1.107 41.793 40.800 -0.190 0.000 1.199 346 D HN 0.087 nan 8.370 nan 0.000 0.426 347 K N 1.358 121.732 120.400 -0.044 0.000 2.154 347 K HA 0.134 4.454 4.320 0.000 0.000 0.264 347 K C 0.568 177.175 176.600 0.012 0.000 1.008 347 K CA -0.480 55.802 56.287 -0.009 0.000 0.937 347 K CB 0.593 33.089 32.500 -0.007 0.000 1.002 347 K HN 0.320 nan 8.250 nan 0.000 0.469 348 K N 0.390 120.821 120.400 0.050 0.000 3.339 348 K HA -0.196 4.124 4.320 0.000 0.000 0.299 348 K C -0.361 176.334 176.600 0.158 0.000 1.270 348 K CA 0.670 57.016 56.287 0.099 0.000 0.875 348 K CB -1.627 30.935 32.500 0.103 0.000 1.298 348 K HN 0.781 nan 8.250 nan 0.000 0.485 349 N N 0.987 119.771 118.700 0.139 0.000 2.628 349 N HA 0.047 4.787 4.740 0.000 0.000 0.299 349 N C -0.870 174.773 175.510 0.222 0.000 1.834 349 N CA -0.185 52.994 53.050 0.215 0.000 0.871 349 N CB 0.621 39.199 38.487 0.152 0.000 1.377 349 N HN 0.003 nan 8.380 nan 0.000 0.493 350 E N 0.613 120.922 120.200 0.182 0.000 2.383 350 E HA 0.207 4.558 4.350 0.000 0.000 0.264 350 E C -2.257 174.485 176.600 0.237 0.000 1.050 350 E CA -1.613 54.881 56.400 0.158 0.000 0.896 350 E CB 0.182 29.949 29.700 0.113 0.000 0.982 350 E HN 0.280 nan 8.360 nan 0.000 0.424 351 P HA -0.073 nan 4.420 nan 0.000 0.261 351 P C -0.192 177.255 177.300 0.244 0.000 1.183 351 P CA 0.223 63.529 63.100 0.344 0.000 0.761 351 P CB 0.243 32.097 31.700 0.256 0.000 0.785 352 N N 5.562 124.397 118.700 0.225 0.000 2.399 352 N HA 0.093 4.834 4.740 0.000 0.000 0.259 352 N C -1.678 173.879 175.510 0.079 0.000 1.160 352 N CA -2.042 51.091 53.050 0.138 0.000 0.946 352 N CB 0.160 38.718 38.487 0.119 0.000 1.156 352 N HN 0.171 nan 8.380 nan 0.000 0.489 353 P HA -0.169 nan 4.420 nan 0.000 0.219 353 P C 0.423 177.804 177.300 0.136 0.000 1.146 353 P CA 1.279 64.467 63.100 0.146 0.000 0.808 353 P CB 0.097 31.873 31.700 0.127 0.000 0.779 354 Q N -0.197 119.639 119.800 0.060 0.000 2.280 354 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 354 Q C 1.767 177.745 176.000 -0.037 0.000 0.890 354 Q CA -0.235 55.592 55.803 0.040 0.000 0.947 354 Q CB -0.340 28.404 28.738 0.009 0.000 1.081 354 Q HN 0.288 nan 8.270 nan 0.000 0.502 355 R N 0.252 120.670 120.500 -0.136 0.000 2.096 355 R HA -0.113 4.227 4.340 0.000 0.000 0.235 355 R C 1.199 177.408 176.300 -0.152 0.000 1.127 355 R CA 1.562 57.548 56.100 -0.190 0.000 0.968 355 R CB -0.852 29.282 30.300 -0.278 0.000 0.861 355 R HN 0.200 nan 8.270 nan 0.000 0.440 356 F N 2.189 122.202 119.950 0.104 0.000 2.134 356 F HA -0.140 4.387 4.527 0.000 0.000 0.299 356 F C 2.252 178.111 175.800 0.098 0.000 1.097 356 F CA 1.355 59.409 58.000 0.090 0.000 1.264 356 F CB -0.339 38.701 39.000 0.066 0.000 1.001 356 F HN 0.002 nan 8.300 nan 0.000 0.479 357 D N 0.013 120.570 120.400 0.261 0.000 2.178 357 D HA -0.100 4.540 4.640 0.000 0.000 0.202 357 D C 2.305 178.758 176.300 0.254 0.000 0.974 357 D CA 0.863 55.003 54.000 0.234 0.000 0.841 357 D CB -0.245 40.658 40.800 0.173 0.000 0.953 357 D HN 0.311 nan 8.370 nan 0.000 0.478 358 R N 0.687 121.263 120.500 0.127 0.000 2.066 358 R HA -0.058 4.282 4.340 0.000 0.000 0.232 358 R C 2.656 179.104 176.300 0.247 0.000 1.131 358 R CA 0.934 57.087 56.100 0.089 0.000 0.955 358 R CB -0.419 29.718 30.300 -0.272 0.000 0.851 358 R HN 0.328 nan 8.270 nan 0.000 0.432 359 I N -2.026 118.701 120.570 0.263 0.000 2.756 359 I HA -0.017 4.153 4.170 0.000 0.000 0.262 359 I C 2.053 178.278 176.117 0.180 0.000 1.225 359 I CA 1.343 62.783 61.300 0.233 0.000 1.472 359 I CB -0.335 37.764 38.000 0.165 0.000 1.094 359 I HN -0.045 nan 8.210 nan 0.000 0.454 360 A N 0.718 123.627 122.820 0.149 0.000 2.119 360 A HA -0.089 4.231 4.320 0.000 0.000 0.217 360 A C 1.475 178.959 177.584 -0.167 0.000 1.153 360 A CA 1.156 53.189 52.037 -0.006 0.000 0.692 360 A CB -0.927 18.028 19.000 -0.075 0.000 0.799 360 A HN 0.678 nan 8.150 nan 0.000 0.458 361 H N -1.957 117.183 119.070 0.117 0.000 2.592 361 H HA 0.163 4.719 4.556 0.000 0.000 0.279 361 H C 1.691 177.080 175.328 0.100 0.000 1.089 361 H CA 0.572 56.669 56.048 0.082 0.000 1.150 361 H CB 0.186 29.976 29.762 0.046 0.000 1.575 361 H HN 0.296 nan 8.280 nan 0.000 0.547 362 T N 0.605 115.314 114.554 0.258 0.000 2.649 362 T HA -0.310 4.040 4.350 0.000 0.000 0.268 362 T C 1.996 176.818 174.700 0.202 0.000 1.036 362 T CA 1.909 64.164 62.100 0.259 0.000 1.157 362 T CB -0.016 69.033 68.868 0.301 0.000 0.861 362 T HN 0.422 nan 8.240 nan 0.000 0.445 363 K N 0.560 121.029 120.400 0.114 0.000 2.127 363 K HA -0.242 4.078 4.320 0.000 0.000 0.208 363 K C 2.063 178.570 176.600 -0.155 0.000 1.047 363 K CA 1.906 57.995 56.287 -0.330 0.000 0.927 363 K CB -0.003 31.929 32.500 -0.947 0.000 0.716 363 K HN 0.441 nan 8.250 nan 0.000 0.450 364 E N -0.857 119.313 120.200 -0.050 0.000 2.057 364 E HA -0.079 4.271 4.350 0.000 0.000 0.190 364 E C 1.983 178.588 176.600 0.008 0.000 0.969 364 E CA 1.565 57.953 56.400 -0.021 0.000 0.812 364 E CB -0.243 29.469 29.700 0.020 0.000 0.777 364 E HN 0.459 nan 8.360 nan 0.000 0.455 365 T N 0.385 114.968 114.554 0.047 0.000 2.881 365 T HA -0.205 4.145 4.350 0.000 0.000 0.270 365 T C 2.013 176.734 174.700 0.035 0.000 1.068 365 T CA 1.435 63.562 62.100 0.043 0.000 1.131 365 T CB -0.454 68.455 68.868 0.069 0.000 0.871 365 T HN 0.277 nan 8.240 nan 0.000 0.479 366 M N 0.531 120.154 119.600 0.039 0.000 2.229 366 M HA 0.133 4.613 4.480 0.000 0.000 0.264 366 M C 2.125 178.416 176.300 -0.015 0.000 1.063 366 M CA 1.462 56.772 55.300 0.016 0.000 1.114 366 M CB -0.949 31.669 32.600 0.029 0.000 1.387 366 M HN 0.142 nan 8.290 nan 0.000 0.420 367 L N 1.115 122.328 121.223 -0.017 0.000 2.127 367 L HA -0.143 4.197 4.340 0.000 0.000 0.211 367 L C 2.370 179.226 176.870 -0.023 0.000 1.089 367 L CA 1.665 56.489 54.840 -0.027 0.000 0.757 367 L CB -0.550 41.492 42.059 -0.029 0.000 0.899 367 L HN 0.674 nan 8.230 nan 0.000 0.434 368 S N -3.734 111.959 115.700 -0.013 0.000 2.666 368 S HA 0.111 4.581 4.470 0.000 0.000 0.239 368 S C 0.030 174.629 174.600 -0.002 0.000 1.031 368 S CA -0.579 57.616 58.200 -0.008 0.000 1.015 368 S CB 0.312 63.510 63.200 -0.005 0.000 0.981 368 S HN 0.240 nan 8.310 nan 0.000 0.547 369 D N 0.199 120.598 120.400 -0.001 0.000 2.505 369 D HA 0.680 5.320 4.640 0.000 0.000 0.250 369 D C 0.317 176.611 176.300 -0.010 0.000 1.164 369 D CA 0.383 54.388 54.000 0.008 0.000 0.870 369 D CB 1.162 41.979 40.800 0.028 0.000 1.160 369 D HN 0.354 nan 8.370 nan 0.000 0.549 370 G N 2.346 111.134 108.800 -0.019 0.000 2.553 370 G HA2 -0.102 3.858 3.960 0.000 0.000 0.106 370 G HA3 -0.102 3.858 3.960 0.000 0.000 0.106 370 G C 0.212 175.080 174.900 -0.053 0.000 1.126 370 G CA -0.070 44.994 45.100 -0.060 0.000 1.075 370 G HN 0.460 nan 8.290 nan 0.000 0.472 371 L N 1.961 123.117 121.223 -0.111 0.000 2.079 371 L HA 0.045 4.385 4.340 0.000 0.000 0.210 371 L C 2.400 179.274 176.870 0.008 0.000 1.081 371 L CA 2.905 57.718 54.840 -0.046 0.000 0.752 371 L CB -0.758 41.237 42.059 -0.107 0.000 0.896 371 L HN 0.687 nan 8.230 nan 0.000 0.433 372 N N -1.673 117.017 118.700 -0.016 0.000 2.521 372 N HA -0.071 4.669 4.740 0.000 0.000 0.188 372 N C 0.992 176.510 175.510 0.014 0.000 1.146 372 N CA 0.932 53.984 53.050 0.003 0.000 0.893 372 N CB -0.376 38.105 38.487 -0.010 0.000 0.975 372 N HN 0.462 nan 8.380 nan 0.000 0.451 373 S N -1.615 114.098 115.700 0.022 0.000 2.893 373 S HA 0.221 4.691 4.470 0.000 0.000 0.258 373 S C -0.024 174.610 174.600 0.056 0.000 1.034 373 S CA -0.782 57.438 58.200 0.032 0.000 1.167 373 S CB -0.419 62.797 63.200 0.027 0.000 1.137 373 S HN 0.138 nan 8.310 nan 0.000 0.650 374 L N 4.340 125.608 121.223 0.074 0.000 2.418 374 L HA 0.574 4.915 4.340 0.000 0.000 0.274 374 L C -0.203 176.755 176.870 0.146 0.000 1.135 374 L CA 1.099 56.017 54.840 0.131 0.000 0.870 374 L CB 0.444 42.607 42.059 0.174 0.000 1.154 374 L HN 0.472 nan 8.230 nan 0.000 0.462 375 T N 2.675 117.331 114.554 0.171 0.000 2.912 375 T HA 0.796 5.146 4.350 0.000 0.000 0.299 375 T C -0.835 173.990 174.700 0.209 0.000 1.052 375 T CA -0.497 61.654 62.100 0.084 0.000 0.996 375 T CB 1.601 70.498 68.868 0.048 0.000 1.070 375 T HN 0.748 nan 8.240 nan 0.000 0.465 376 Y N -1.011 119.322 120.300 0.054 0.000 2.810 376 Y HA 0.735 5.285 4.550 0.000 0.000 0.355 376 Y C -1.884 174.047 175.900 0.053 0.000 1.211 376 Y CA -1.287 56.849 58.100 0.059 0.000 1.112 376 Y CB 1.148 39.640 38.460 0.054 0.000 1.383 376 Y HN 0.766 nan 8.280 nan 0.000 0.458 377 Q N 1.567 121.511 119.800 0.241 0.000 2.275 377 Q HA 0.607 4.947 4.340 0.000 0.000 0.266 377 Q C -1.908 174.231 176.000 0.232 0.000 1.002 377 Q CA -0.754 55.132 55.803 0.138 0.000 0.761 377 Q CB 2.159 30.938 28.738 0.068 0.000 1.255 377 Q HN 0.784 nan 8.270 nan 0.000 0.446 378 V N 6.466 126.530 119.914 0.250 0.000 2.585 378 V HA 0.040 4.160 4.120 0.000 0.000 0.296 378 V C 1.075 177.244 176.094 0.126 0.000 1.035 378 V CA 0.547 62.969 62.300 0.203 0.000 1.084 378 V CB 0.495 32.435 31.823 0.195 0.000 0.953 378 V HN 0.882 nan 8.190 nan 0.000 0.483 379 L N 2.952 124.241 121.223 0.111 0.000 2.388 379 L HA 0.347 4.687 4.340 0.000 0.000 0.209 379 L C 0.393 177.302 176.870 0.066 0.000 1.061 379 L CA 0.449 55.339 54.840 0.083 0.000 0.834 379 L CB 0.206 42.316 42.059 0.085 0.000 1.029 379 L HN 0.921 nan 8.230 nan 0.000 0.473 380 D N -1.606 118.835 120.400 0.068 0.000 2.706 380 D HA 0.366 5.006 4.640 0.000 0.000 0.225 380 D C -1.238 175.085 176.300 0.038 0.000 1.241 380 D CA -0.472 53.554 54.000 0.043 0.000 0.784 380 D CB 2.046 42.864 40.800 0.031 0.000 1.521 380 D HN -0.264 nan 8.370 nan 0.000 0.461 381 V N 2.118 122.036 119.914 0.008 0.000 2.376 381 V HA 0.418 4.538 4.120 0.000 0.000 0.287 381 V C -0.542 175.494 176.094 -0.097 0.000 1.015 381 V CA -0.734 61.562 62.300 -0.007 0.000 0.834 381 V CB 1.277 33.115 31.823 0.026 0.000 1.001 381 V HN 0.548 nan 8.190 nan 0.000 0.428 382 Q N 4.475 124.166 119.800 -0.182 0.000 2.274 382 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 382 Q C -0.368 175.336 176.000 -0.494 0.000 0.927 382 Q CA -0.492 55.042 55.803 -0.448 0.000 0.939 382 Q CB 1.922 30.215 28.738 -0.741 0.000 1.201 382 Q HN 0.461 nan 8.270 nan 0.000 0.426 383 R N 3.482 123.707 120.500 -0.457 0.000 2.522 383 R HA 0.273 4.613 4.340 0.000 0.000 0.290 383 R C -0.471 175.605 176.300 -0.374 0.000 1.216 383 R CA -0.306 55.598 56.100 -0.326 0.000 1.250 383 R CB -0.264 29.925 30.300 -0.185 0.000 1.143 383 R HN 0.535 nan 8.270 nan 0.000 0.553 384 Y N 1.670 121.764 120.300 -0.343 0.000 2.295 384 Y HA 0.119 4.669 4.550 0.000 0.000 0.331 384 Y C -0.892 174.877 175.900 -0.218 0.000 1.311 384 Y CA -1.995 55.893 58.100 -0.354 0.000 1.430 384 Y CB 0.381 38.416 38.460 -0.709 0.000 1.339 384 Y HN 0.269 nan 8.280 nan 0.000 0.552 385 P HA -0.172 nan 4.420 nan 0.000 0.215 385 P C 0.778 178.108 177.300 0.051 0.000 1.153 385 P CA 1.747 64.867 63.100 0.033 0.000 0.853 385 P CB 0.206 31.930 31.700 0.039 0.000 0.788 386 L N -3.642 117.679 121.223 0.162 0.000 2.640 386 L HA 0.219 4.559 4.340 0.000 0.000 0.230 386 L C 0.172 177.391 176.870 0.581 0.000 1.123 386 L CA -0.367 54.670 54.840 0.328 0.000 0.900 386 L CB -0.154 42.151 42.059 0.411 0.000 1.146 386 L HN 0.095 nan 8.230 nan 0.000 0.484 387 Y N -4.665 115.736 120.300 0.167 0.000 2.732 387 Y HA 0.420 4.971 4.550 0.000 0.000 0.342 387 Y C -0.996 174.934 175.900 0.051 0.000 1.203 387 Y CA -1.300 56.855 58.100 0.091 0.000 1.092 387 Y CB 0.665 39.168 38.460 0.072 0.000 1.345 387 Y HN -0.347 nan 8.280 nan 0.000 0.458 388 T N 2.935 117.474 114.554 -0.025 0.000 2.758 388 T HA 0.302 4.652 4.350 0.000 0.000 0.285 388 T C -1.047 173.705 174.700 0.088 0.000 0.981 388 T CA -0.552 61.491 62.100 -0.095 0.000 0.965 388 T CB 1.148 69.919 68.868 -0.162 0.000 0.927 388 T HN 0.643 nan 8.240 nan 0.000 0.448 389 Q N 3.999 123.832 119.800 0.056 0.000 2.325 389 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 389 Q C -1.093 174.969 176.000 0.105 0.000 0.968 389 Q CA -0.595 55.302 55.803 0.157 0.000 0.877 389 Q CB 0.616 29.509 28.738 0.260 0.000 1.253 389 Q HN 0.649 nan 8.270 nan 0.000 0.448 390 I N 4.033 124.684 120.570 0.135 0.000 2.330 390 I HA 0.219 4.389 4.170 0.000 0.000 0.286 390 I C -0.325 175.864 176.117 0.120 0.000 1.025 390 I CA -0.493 60.879 61.300 0.119 0.000 1.197 390 I CB 1.626 39.700 38.000 0.123 0.000 1.358 390 I HN 0.536 nan 8.210 nan 0.000 0.467 391 T N 6.066 120.691 114.554 0.118 0.000 2.749 391 T HA 0.383 4.734 4.350 0.000 0.000 0.295 391 T C -0.313 174.460 174.700 0.123 0.000 0.936 391 T CA -0.229 61.951 62.100 0.134 0.000 1.060 391 T CB 1.570 70.516 68.868 0.131 0.000 0.904 391 T HN 0.328 nan 8.240 nan 0.000 0.500 392 V N 3.043 123.032 119.914 0.124 0.000 2.925 392 V HA 0.516 4.636 4.120 0.000 0.000 0.311 392 V C -1.481 174.696 176.094 0.138 0.000 1.104 392 V CA -1.017 61.363 62.300 0.133 0.000 0.954 392 V CB 2.393 34.273 31.823 0.094 0.000 1.022 392 V HN 0.813 nan 8.190 nan 0.000 0.427 393 D N 4.643 125.142 120.400 0.164 0.000 2.396 393 D HA 0.312 4.952 4.640 0.000 0.000 0.225 393 D C 0.757 177.172 176.300 0.192 0.000 1.121 393 D CA -0.225 53.869 54.000 0.156 0.000 0.853 393 D CB 1.172 42.052 40.800 0.133 0.000 1.043 393 D HN 0.640 nan 8.370 nan 0.000 0.500 394 I N 1.060 121.738 120.570 0.180 0.000 3.956 394 I HA 0.461 4.631 4.170 0.000 0.000 0.333 394 I C 1.045 177.335 176.117 0.288 0.000 1.302 394 I CA -0.259 61.164 61.300 0.205 0.000 1.122 394 I CB 0.024 38.082 38.000 0.097 0.000 1.013 394 I HN 0.444 nan 8.210 nan 0.000 0.405 395 G N 1.942 110.891 108.800 0.248 0.000 2.568 395 G HA2 -0.133 3.827 3.960 0.000 0.000 0.222 395 G HA3 -0.133 3.827 3.960 0.000 0.000 0.222 395 G C -0.126 174.889 174.900 0.190 0.000 1.321 395 G CA -0.077 45.156 45.100 0.221 0.000 0.893 395 G HN 0.785 nan 8.290 nan 0.000 0.569 396 T N -1.355 113.170 114.554 -0.049 0.000 2.883 396 T HA 0.806 5.156 4.350 0.000 0.000 0.296 396 T C -2.937 171.215 174.700 -0.913 0.000 1.117 396 T CA -0.521 61.269 62.100 -0.517 0.000 1.006 396 T CB 2.496 71.195 68.868 -0.281 0.000 1.191 396 T HN 0.888 nan 8.240 nan 0.000 0.508 397 P HA 0.235 nan 4.420 nan 0.000 0.271 397 P C 0.363 177.397 177.300 -0.442 0.000 1.218 397 P CA -0.167 62.232 63.100 -1.167 0.000 0.780 397 P CB 0.847 31.771 31.700 -1.294 0.000 0.901 398 S N 0.000 115.571 115.700 -0.215 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 398 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517