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 1lfa_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VIE 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 128 G C 0.000 174.819 174.900 -0.135 0.000 0.946 128 G CA 0.000 45.049 45.100 -0.084 0.000 0.502 129 N N 1.439 120.053 118.700 -0.142 0.000 2.530 129 N HA 0.111 nan 4.740 nan 0.000 0.273 129 N C -1.278 174.070 175.510 -0.270 0.000 1.173 129 N CA -0.071 52.865 53.050 -0.189 0.000 0.967 129 N CB 0.869 39.267 38.487 -0.148 0.000 1.109 129 N HN -0.128 8.182 8.380 -0.117 0.000 0.453 130 V N 2.617 122.295 119.914 -0.393 0.000 2.483 130 V HA 0.311 nan 4.120 nan 0.000 0.297 130 V C -1.756 174.121 176.094 -0.361 0.000 1.027 130 V CA -0.943 61.087 62.300 -0.450 0.000 0.855 130 V CB 2.391 33.700 31.823 -0.855 0.000 0.995 130 V HN -0.014 7.933 8.190 -0.405 0.000 0.424 131 D N 7.580 127.842 120.400 -0.231 0.000 2.373 131 D HA 0.647 nan 4.640 nan 0.000 0.227 131 D C -2.252 174.161 176.300 0.188 0.000 1.091 131 D CA -0.526 53.372 54.000 -0.170 0.000 0.840 131 D CB 1.517 42.135 40.800 -0.302 0.000 1.060 131 D HN 0.424 8.677 8.370 -0.195 0.000 0.502 132 L N 5.200 126.526 121.223 0.171 0.000 2.333 132 L HA 0.818 nan 4.340 nan 0.000 0.280 132 L C -2.493 174.429 176.870 0.086 0.000 1.004 132 L CA -1.044 53.887 54.840 0.152 0.000 0.820 132 L CB 3.230 45.299 42.059 0.017 0.000 1.247 132 L HN 0.542 8.807 8.230 0.059 0.000 0.416 133 V N 5.664 125.585 119.914 0.012 0.000 2.459 133 V HA 0.589 nan 4.120 nan 0.000 0.295 133 V C -1.051 174.975 176.094 -0.113 0.000 1.029 133 V CA -1.472 60.727 62.300 -0.167 0.000 0.874 133 V CB 1.895 33.531 31.823 -0.312 0.000 0.985 133 V HN 0.795 9.086 8.190 0.168 0.000 0.438 134 F N 6.804 126.793 119.950 0.064 0.000 2.391 134 F HA 0.487 nan 4.527 nan 0.000 0.359 134 F C -1.677 174.246 175.800 0.205 0.000 1.122 134 F CA -1.229 56.859 58.000 0.147 0.000 1.120 134 F CB 1.193 40.249 39.000 0.095 0.000 1.142 134 F HN 0.656 9.015 8.300 0.098 0.000 0.483 135 L N 6.326 127.787 121.223 0.398 0.000 2.277 135 L HA 0.724 nan 4.340 nan 0.000 0.284 135 L C -2.402 174.804 176.870 0.559 0.000 1.028 135 L CA -1.443 53.604 54.840 0.345 0.000 0.835 135 L CB 1.478 43.594 42.059 0.095 0.000 1.215 135 L HN 0.668 9.015 8.230 0.373 0.107 0.425 136 F N 5.063 125.249 119.950 0.392 0.000 2.469 136 F HA 0.822 nan 4.527 nan 0.000 0.332 136 F C -1.832 174.059 175.800 0.151 0.000 1.103 136 F CA -3.816 54.373 58.000 0.315 0.000 0.979 136 F CB 2.320 41.401 39.000 0.136 0.000 1.137 136 F HN 0.968 9.551 8.300 0.472 0.000 0.463 137 D N 4.250 124.653 120.400 0.006 0.000 2.434 137 D HA -0.102 nan 4.640 nan 0.000 0.252 137 D C -0.149 176.076 176.300 -0.125 0.000 1.185 137 D CA 1.234 54.922 54.000 -0.519 0.000 0.886 137 D CB 0.438 41.154 40.800 -0.139 0.000 1.148 137 D HN 0.238 8.789 8.370 0.302 0.000 0.483 138 G N 5.533 114.166 108.800 -0.279 0.000 4.144 138 G HA2 0.255 nan 3.960 nan 0.000 0.297 138 G HA3 0.255 nan 3.960 nan 0.000 0.297 138 G C -0.796 174.105 174.900 0.001 0.000 1.090 138 G CA -0.689 44.398 45.100 -0.022 0.000 0.870 138 G HN 0.608 8.532 8.290 -0.610 0.000 0.532 139 S N 1.321 116.983 115.700 -0.063 0.000 2.587 139 S HA 0.169 nan 4.470 nan 0.000 0.260 139 S C 1.540 176.110 174.600 -0.050 0.000 1.353 139 S CA 1.054 59.205 58.200 -0.082 0.000 0.995 139 S CB 1.571 64.716 63.200 -0.093 0.000 0.912 139 S HN 0.348 8.893 8.310 -0.114 -0.304 0.568 140 M N -0.770 118.755 119.600 -0.126 0.000 2.296 140 M HA -0.270 nan 4.480 nan 0.000 0.265 140 M C 0.820 177.081 176.300 -0.066 0.000 1.064 140 M CA 3.293 58.499 55.300 -0.156 0.000 1.109 140 M CB -0.324 32.196 32.600 -0.134 0.000 1.396 140 M HN 0.526 8.744 8.290 -0.120 0.000 0.430 141 S N 0.312 116.004 115.700 -0.014 0.000 2.399 141 S HA -0.188 nan 4.470 nan 0.000 0.231 141 S C 0.539 175.181 174.600 0.070 0.000 1.022 141 S CA 1.577 59.804 58.200 0.045 0.000 0.983 141 S CB -0.293 62.944 63.200 0.062 0.000 0.803 141 S HN -0.112 8.150 8.310 -0.033 0.028 0.480 142 L N 1.740 123.016 121.223 0.089 0.000 2.499 142 L HA -0.230 nan 4.340 nan 0.000 0.273 142 L C -0.360 176.539 176.870 0.048 0.000 1.195 142 L CA 0.278 55.143 54.840 0.041 0.000 0.882 142 L CB -0.052 42.026 42.059 0.031 0.000 1.133 142 L HN -0.868 7.398 8.230 0.106 0.027 0.483 143 Q N 3.035 122.795 119.800 -0.067 0.000 2.312 143 Q HA 0.270 nan 4.340 nan 0.000 0.236 143 Q C -0.627 175.353 176.000 -0.032 0.000 0.965 143 Q CA -2.479 53.300 55.803 -0.040 0.000 0.894 143 Q CB 0.063 28.760 28.738 -0.068 0.000 1.225 143 Q HN 0.028 8.561 8.270 -0.168 -0.364 0.478 144 P HA -0.267 nan 4.420 nan 0.000 0.216 144 P C 0.307 177.618 177.300 0.019 0.000 1.153 144 P CA 3.328 66.457 63.100 0.048 0.000 0.858 144 P CB -0.149 31.577 31.700 0.043 0.000 0.789 145 D N -4.636 115.744 120.400 -0.034 0.000 2.224 145 D HA -0.290 nan 4.640 nan 0.000 0.205 145 D C 1.839 178.062 176.300 -0.129 0.000 0.965 145 D CA 2.987 56.952 54.000 -0.059 0.000 0.852 145 D CB -1.125 39.648 40.800 -0.046 0.000 0.947 145 D HN 0.586 8.935 8.370 -0.036 0.000 0.494 146 E N 0.245 120.294 120.200 -0.252 0.000 2.072 146 E HA -0.252 nan 4.350 nan 0.000 0.190 146 E C 2.175 178.563 176.600 -0.353 0.000 0.982 146 E CA 2.273 58.311 56.400 -0.603 0.000 0.803 146 E CB -0.225 28.793 29.700 -1.138 0.000 0.755 146 E HN -0.889 7.230 8.360 -0.212 0.114 0.453 147 F N 1.211 120.940 119.950 -0.368 0.000 2.134 147 F HA -0.356 nan 4.527 nan 0.000 0.299 147 F C 1.636 177.323 175.800 -0.189 0.000 1.097 147 F CA 2.883 60.704 58.000 -0.297 0.000 1.264 147 F CB 0.266 38.987 39.000 -0.464 0.000 1.001 147 F HN 0.120 8.376 8.300 -0.073 0.000 0.479 148 Q N -1.075 118.651 119.800 -0.125 0.000 2.135 148 Q HA -0.394 nan 4.340 nan 0.000 0.204 148 Q C 2.301 178.186 176.000 -0.191 0.000 0.981 148 Q CA 3.139 58.830 55.803 -0.186 0.000 0.856 148 Q CB -0.518 28.167 28.738 -0.087 0.000 0.902 148 Q HN 0.163 8.361 8.270 -0.012 0.065 0.425 149 K N -0.270 120.059 120.400 -0.118 0.000 2.097 149 K HA -0.278 nan 4.320 nan 0.000 0.206 149 K C 2.692 179.266 176.600 -0.042 0.000 1.049 149 K CA 3.311 59.572 56.287 -0.044 0.000 0.933 149 K CB -0.291 32.243 32.500 0.057 0.000 0.717 149 K HN -0.454 7.644 8.250 -0.112 0.085 0.442 150 I N 0.247 120.771 120.570 -0.076 0.000 2.202 150 I HA -0.489 nan 4.170 nan 0.000 0.242 150 I C 1.625 177.572 176.117 -0.282 0.000 1.091 150 I CA 3.973 65.220 61.300 -0.087 0.000 1.368 150 I CB -0.088 37.881 38.000 -0.052 0.000 1.058 150 I HN -0.588 7.465 8.210 -0.098 0.099 0.410 151 L N -0.702 120.230 121.223 -0.485 0.000 2.046 151 L HA -0.511 nan 4.340 nan 0.000 0.208 151 L C 2.191 178.807 176.870 -0.424 0.000 1.077 151 L CA 3.457 57.947 54.840 -0.583 0.000 0.747 151 L CB -0.755 40.943 42.059 -0.602 0.000 0.896 151 L HN -0.256 7.666 8.230 -0.514 0.000 0.432 152 D N -0.374 119.848 120.400 -0.297 0.000 2.117 152 D HA -0.282 nan 4.640 nan 0.000 0.197 152 D C 2.387 178.506 176.300 -0.301 0.000 0.987 152 D CA 3.333 57.177 54.000 -0.259 0.000 0.829 152 D CB -0.464 40.235 40.800 -0.169 0.000 0.961 152 D HN 0.210 8.246 8.370 -0.261 0.177 0.460 153 F N 1.697 121.426 119.950 -0.369 0.000 2.095 153 F HA -0.391 nan 4.527 nan 0.000 0.298 153 F C 1.239 176.718 175.800 -0.534 0.000 1.104 153 F CA 3.489 61.249 58.000 -0.398 0.000 1.232 153 F CB 0.128 38.986 39.000 -0.236 0.000 0.987 153 F HN -0.279 7.993 8.300 -0.046 0.000 0.475 154 M N -1.453 117.750 119.600 -0.660 0.000 2.108 154 M HA -0.616 nan 4.480 nan 0.000 0.261 154 M C 2.127 177.860 176.300 -0.945 0.000 1.066 154 M CA 4.438 59.041 55.300 -1.162 0.000 1.107 154 M CB -0.203 31.675 32.600 -1.203 0.000 1.356 154 M HN -0.275 7.778 8.290 -0.396 0.000 0.406 155 K N -0.858 119.145 120.400 -0.662 0.000 2.057 155 K HA -0.389 nan 4.320 nan 0.000 0.207 155 K C 2.419 178.703 176.600 -0.527 0.000 1.049 155 K CA 3.558 59.543 56.287 -0.503 0.000 0.931 155 K CB -0.372 31.904 32.500 -0.375 0.000 0.714 155 K HN -0.190 7.633 8.250 -0.592 0.072 0.440 156 D N 0.496 120.483 120.400 -0.688 0.000 2.097 156 D HA -0.218 nan 4.640 nan 0.000 0.195 156 D C 2.456 178.277 176.300 -0.798 0.000 0.989 156 D CA 3.393 56.856 54.000 -0.895 0.000 0.827 156 D CB -0.256 39.565 40.800 -1.632 0.000 0.966 156 D HN -0.095 7.854 8.370 -0.702 0.000 0.456 157 V N 0.560 119.966 119.914 -0.848 0.000 2.287 157 V HA -0.445 nan 4.120 nan 0.000 0.248 157 V C 2.094 178.001 176.094 -0.311 0.000 1.053 157 V CA 4.517 66.578 62.300 -0.398 0.000 1.027 157 V CB -0.567 31.037 31.823 -0.365 0.000 0.646 157 V HN 0.020 7.562 8.190 -1.079 0.000 0.447 158 M N -1.943 117.355 119.600 -0.503 0.000 2.086 158 M HA -0.474 nan 4.480 nan 0.000 0.261 158 M C 2.037 178.206 176.300 -0.218 0.000 1.067 158 M CA 4.052 58.990 55.300 -0.604 0.000 1.116 158 M CB -0.093 32.148 32.600 -0.599 0.000 1.348 158 M HN -0.179 7.763 8.290 -0.581 0.000 0.407 159 K N -3.012 117.276 120.400 -0.186 0.000 2.057 159 K HA -0.308 nan 4.320 nan 0.000 0.207 159 K C 2.238 178.835 176.600 -0.005 0.000 1.049 159 K CA 2.991 59.232 56.287 -0.077 0.000 0.931 159 K CB -0.020 32.418 32.500 -0.104 0.000 0.714 159 K HN -0.071 8.012 8.250 -0.278 0.000 0.440 160 K N 0.409 120.820 120.400 0.018 0.000 2.097 160 K HA -0.196 nan 4.320 nan 0.000 0.206 160 K C 1.454 178.080 176.600 0.043 0.000 1.049 160 K CA 2.327 58.656 56.287 0.070 0.000 0.933 160 K CB -0.135 32.469 32.500 0.174 0.000 0.717 160 K HN -0.412 7.826 8.250 -0.020 0.000 0.442 161 L N -1.293 119.957 121.223 0.044 0.000 2.728 161 L HA 0.238 nan 4.340 nan 0.000 0.235 161 L C -0.958 176.058 176.870 0.243 0.000 1.197 161 L CA -1.364 53.529 54.840 0.087 0.000 0.992 161 L CB -0.644 41.409 42.059 -0.010 0.000 1.263 161 L HN -0.342 7.816 8.230 0.011 0.078 0.484 162 S N 0.345 116.164 115.700 0.199 0.000 2.585 162 S HA -0.138 nan 4.470 nan 0.000 0.273 162 S C 0.389 175.106 174.600 0.195 0.000 1.339 162 S CA 0.991 59.337 58.200 0.243 0.000 1.028 162 S CB 0.588 63.874 63.200 0.143 0.000 0.906 162 S HN -0.555 7.747 8.310 0.124 0.082 0.528 163 N N -1.842 116.978 118.700 0.200 0.000 2.725 163 N HA -0.362 nan 4.740 nan 0.000 0.249 163 N C -1.028 174.572 175.510 0.151 0.000 1.103 163 N CA 1.024 54.160 53.050 0.143 0.000 0.707 163 N CB -1.739 36.801 38.487 0.090 0.000 1.043 163 N HN 0.600 9.125 8.380 0.242 0.000 0.553 164 T N -4.760 109.919 114.554 0.209 0.000 2.768 164 T HA 0.325 nan 4.350 nan 0.000 0.268 164 T C 0.233 175.050 174.700 0.194 0.000 0.969 164 T CA -1.499 60.727 62.100 0.210 0.000 1.008 164 T CB 1.987 71.033 68.868 0.297 0.000 1.371 164 T HN -0.679 7.701 8.240 0.268 0.021 0.587 165 S N -0.723 115.073 115.700 0.160 0.000 2.603 165 S HA 0.210 nan 4.470 nan 0.000 0.220 165 S C -0.377 174.188 174.600 -0.059 0.000 0.967 165 S CA 1.510 59.727 58.200 0.027 0.000 0.920 165 S CB 0.160 63.328 63.200 -0.054 0.000 0.773 165 S HN 0.300 8.726 8.310 0.195 0.000 0.529 166 Y N 1.163 121.418 120.300 -0.075 0.000 2.309 166 Y HA 0.019 nan 4.550 nan 0.000 0.327 166 Y C -0.662 174.994 175.900 -0.407 0.000 1.172 166 Y CA 1.169 59.083 58.100 -0.311 0.000 1.280 166 Y CB 0.565 38.786 38.460 -0.398 0.000 1.234 166 Y HN -0.748 7.686 8.280 0.389 0.079 0.512 167 Q N 0.273 119.801 119.800 -0.452 0.000 2.372 167 Q HA 0.356 nan 4.340 nan 0.000 0.273 167 Q C -1.791 173.911 176.000 -0.496 0.000 1.078 167 Q CA -1.735 53.890 55.803 -0.297 0.000 0.806 167 Q CB 4.611 33.394 28.738 0.074 0.000 1.332 167 Q HN 0.386 8.375 8.270 -0.468 0.000 0.435 168 F N 0.276 120.090 119.950 -0.227 0.000 2.579 168 F HA 0.870 nan 4.527 nan 0.000 0.324 168 F C -1.582 174.221 175.800 0.004 0.000 1.058 168 F CA -2.010 55.975 58.000 -0.025 0.000 0.944 168 F CB 4.248 43.195 39.000 -0.088 0.000 1.245 168 F HN 0.223 8.073 8.300 -0.750 0.000 0.477 169 A N -2.074 120.617 122.820 -0.214 0.000 2.520 169 A HA 0.718 nan 4.320 nan 0.000 0.298 169 A C -2.804 174.325 177.584 -0.758 0.000 1.051 169 A CA -1.232 50.310 52.037 -0.825 0.000 0.690 169 A CB 3.937 22.104 19.000 -1.388 0.000 1.281 169 A HN 0.278 8.391 8.150 -0.062 0.000 0.402 170 A N 1.707 123.831 122.820 -1.160 0.000 2.343 170 A HA 0.975 nan 4.320 nan 0.000 0.316 170 A C -2.286 175.231 177.584 -0.112 0.000 1.104 170 A CA -1.671 50.106 52.037 -0.433 0.000 0.768 170 A CB 2.461 21.223 19.000 -0.397 0.000 1.213 170 A HN 0.450 7.599 8.150 -1.669 0.000 0.456 171 V N 2.419 122.417 119.914 0.140 0.000 2.483 171 V HA 0.486 nan 4.120 nan 0.000 0.297 171 V C -1.896 174.170 176.094 -0.047 0.000 1.027 171 V CA -1.055 61.302 62.300 0.095 0.000 0.855 171 V CB 2.794 34.668 31.823 0.084 0.000 0.995 171 V HN 0.978 9.330 8.190 0.269 0.000 0.424 172 Q N 7.123 126.741 119.800 -0.303 0.000 2.243 172 Q HA 0.758 nan 4.340 nan 0.000 0.252 172 Q C -1.961 173.935 176.000 -0.173 0.000 0.909 172 Q CA -1.530 53.789 55.803 -0.806 0.000 0.922 172 Q CB 2.867 31.201 28.738 -0.672 0.000 1.215 172 Q HN 0.562 8.770 8.270 -0.103 0.000 0.427 173 F N 3.133 122.926 119.950 -0.262 0.000 2.576 173 F HA 0.939 nan 4.527 nan 0.000 0.313 173 F C -2.439 173.333 175.800 -0.046 0.000 1.078 173 F CA -2.704 55.273 58.000 -0.037 0.000 0.921 173 F CB 2.935 41.997 39.000 0.103 0.000 1.232 173 F HN 0.619 8.713 8.300 -0.343 0.000 0.459 174 S N 0.886 116.546 115.700 -0.067 0.000 4.340 174 S HA 0.158 nan 4.470 nan 0.000 0.177 174 S C 0.809 175.394 174.600 -0.025 0.000 1.243 174 S CA 0.587 58.691 58.200 -0.159 0.000 1.127 174 S CB 0.515 63.605 63.200 -0.184 0.000 2.035 174 S HN 0.320 8.673 8.310 0.071 0.000 0.741 175 T N 4.982 119.474 114.554 -0.104 0.000 2.851 175 T HA 0.020 nan 4.350 nan 0.000 0.262 175 T C 0.171 174.712 174.700 -0.265 0.000 1.043 175 T CA 2.840 64.875 62.100 -0.107 0.000 1.140 175 T CB 0.120 68.918 68.868 -0.116 0.000 0.872 175 T HN 0.351 8.508 8.240 -0.139 0.000 0.446 176 S N -1.823 113.622 115.700 -0.426 0.000 2.837 176 S HA 0.386 nan 4.470 nan 0.000 0.314 176 S C -2.049 172.000 174.600 -0.918 0.000 1.098 176 S CA -1.816 55.812 58.200 -0.954 0.000 0.903 176 S CB 1.474 64.298 63.200 -0.627 0.000 1.310 176 S HN -0.317 7.813 8.310 -0.299 0.000 0.581 177 Y N -2.567 117.577 120.300 -0.261 0.000 2.570 177 Y HA 0.705 nan 4.550 nan 0.000 0.345 177 Y C -1.263 174.451 175.900 -0.310 0.000 1.014 177 Y CA -1.950 55.946 58.100 -0.341 0.000 1.063 177 Y CB 2.087 40.121 38.460 -0.711 0.000 1.272 177 Y HN -0.108 7.494 8.280 -1.130 0.000 0.477 178 K N 1.475 121.852 120.400 -0.037 0.000 2.615 178 K HA 0.285 nan 4.320 nan 0.000 0.249 178 K C -1.560 175.090 176.600 0.082 0.000 0.977 178 K CA -1.290 55.004 56.287 0.012 0.000 0.833 178 K CB 3.223 35.727 32.500 0.006 0.000 1.208 178 K HN 0.587 8.846 8.250 0.014 0.000 0.443 179 T N 9.378 124.016 114.554 0.141 0.000 2.775 179 T HA 0.093 nan 4.350 nan 0.000 0.287 179 T C 0.377 175.130 174.700 0.089 0.000 0.909 179 T CA 1.304 63.462 62.100 0.097 0.000 1.081 179 T CB -0.754 68.169 68.868 0.093 0.000 0.891 179 T HN 0.694 9.041 8.240 0.178 0.000 0.544 180 E N 5.986 126.246 120.200 0.101 0.000 2.150 180 E HA -0.156 nan 4.350 nan 0.000 0.193 180 E C -0.190 176.583 176.600 0.289 0.000 0.985 180 E CA 1.927 58.451 56.400 0.207 0.000 0.814 180 E CB 0.899 30.789 29.700 0.316 0.000 0.752 180 E HN 0.357 8.767 8.360 0.083 0.000 0.466 181 F N -8.112 111.906 119.950 0.113 0.000 2.654 181 F HA 0.333 nan 4.527 nan 0.000 0.314 181 F C -3.091 172.718 175.800 0.015 0.000 1.116 181 F CA -2.284 55.769 58.000 0.088 0.000 1.017 181 F CB 2.127 41.199 39.000 0.120 0.000 1.285 181 F HN -0.774 7.407 8.300 -0.173 0.015 0.448 182 D N 0.936 121.448 120.400 0.186 0.000 2.549 182 D HA 0.468 nan 4.640 nan 0.000 0.270 182 D C 1.066 177.452 176.300 0.143 0.000 1.181 182 D CA -1.913 52.061 54.000 -0.043 0.000 1.070 182 D CB 1.603 42.388 40.800 -0.025 0.000 1.154 182 D HN 0.324 9.204 8.370 0.267 -0.349 0.602 183 F N -1.468 118.600 119.950 0.196 0.000 2.126 183 F HA -0.329 nan 4.527 nan 0.000 0.299 183 F C 2.211 178.174 175.800 0.272 0.000 1.096 183 F CA 4.313 62.457 58.000 0.239 0.000 1.255 183 F CB -0.328 38.748 39.000 0.126 0.000 0.997 183 F HN 0.037 8.183 8.300 -0.257 0.000 0.479 184 S N -0.194 115.724 115.700 0.364 0.000 2.368 184 S HA -0.348 nan 4.470 nan 0.000 0.225 184 S C 2.346 177.083 174.600 0.228 0.000 1.030 184 S CA 4.044 62.394 58.200 0.251 0.000 0.999 184 S CB -0.653 62.656 63.200 0.180 0.000 0.844 184 S HN -0.300 8.293 8.310 0.325 -0.087 0.459 185 D N 2.162 122.715 120.400 0.256 0.000 2.117 185 D HA -0.249 nan 4.640 nan 0.000 0.197 185 D C 2.182 178.599 176.300 0.195 0.000 0.987 185 D CA 3.340 57.471 54.000 0.218 0.000 0.829 185 D CB -0.434 40.540 40.800 0.289 0.000 0.961 185 D HN -0.069 8.716 8.370 0.270 -0.253 0.460 186 Y N 0.319 120.743 120.300 0.206 0.000 2.145 186 Y HA -0.411 nan 4.550 nan 0.000 0.286 186 Y C 1.908 177.889 175.900 0.136 0.000 1.145 186 Y CA 3.348 61.541 58.100 0.155 0.000 1.148 186 Y CB 0.166 38.850 38.460 0.374 0.000 0.981 186 Y HN -0.211 8.325 8.280 0.544 0.070 0.507 187 V N -1.029 118.983 119.914 0.163 0.000 2.343 187 V HA -0.480 nan 4.120 nan 0.000 0.247 187 V C 1.661 177.735 176.094 -0.033 0.000 1.051 187 V CA 4.038 66.364 62.300 0.043 0.000 1.036 187 V CB -0.415 31.494 31.823 0.144 0.000 0.654 187 V HN 0.130 8.536 8.190 0.360 0.000 0.451 188 K N -0.245 120.162 120.400 0.011 0.000 2.097 188 K HA -0.192 nan 4.320 nan 0.000 0.205 188 K C 0.684 177.252 176.600 -0.053 0.000 1.050 188 K CA 2.547 58.831 56.287 -0.005 0.000 0.938 188 K CB 0.573 33.090 32.500 0.029 0.000 0.718 188 K HN -0.109 8.183 8.250 0.068 0.000 0.442 189 R N -1.169 119.273 120.500 -0.097 0.000 2.531 189 R HA 0.153 nan 4.340 nan 0.000 0.293 189 R C -1.426 174.721 176.300 -0.256 0.000 1.124 189 R CA -0.012 56.007 56.100 -0.136 0.000 0.945 189 R CB 1.109 31.358 30.300 -0.084 0.000 1.195 189 R HN -0.120 8.099 8.270 -0.086 0.000 0.433 190 K N 2.754 122.961 120.400 -0.322 0.000 2.365 190 K HA -0.106 nan 4.320 nan 0.000 0.197 190 K C -0.905 175.556 176.600 -0.232 0.000 1.042 190 K CA 0.866 56.867 56.287 -0.476 0.000 0.987 190 K CB 0.001 32.240 32.500 -0.434 0.000 0.779 190 K HN 0.130 8.236 8.250 -0.240 0.000 0.484 191 D N -0.761 119.534 120.400 -0.175 0.000 2.426 191 D HA 0.037 nan 4.640 nan 0.000 0.261 191 D C -0.533 175.663 176.300 -0.172 0.000 1.245 191 D CA -2.201 51.716 54.000 -0.138 0.000 0.917 191 D CB 0.275 41.007 40.800 -0.114 0.000 1.123 191 D HN -0.492 7.734 8.370 -0.170 0.042 0.508 192 P HA -0.253 nan 4.420 nan 0.000 0.215 192 P C 1.013 178.189 177.300 -0.207 0.000 1.153 192 P CA 2.373 65.344 63.100 -0.215 0.000 0.853 192 P CB 0.203 31.780 31.700 -0.206 0.000 0.788 193 D N -2.961 117.338 120.400 -0.169 0.000 2.104 193 D HA -0.302 nan 4.640 nan 0.000 0.194 193 D C 1.574 177.786 176.300 -0.147 0.000 0.994 193 D CA 3.080 56.989 54.000 -0.151 0.000 0.830 193 D CB -0.750 39.974 40.800 -0.127 0.000 0.959 193 D HN -0.440 7.980 8.370 -0.153 -0.142 0.452 194 A N -1.294 121.444 122.820 -0.137 0.000 1.902 194 A HA -0.190 nan 4.320 nan 0.000 0.217 194 A C 2.886 180.405 177.584 -0.107 0.000 1.181 194 A CA 2.597 54.564 52.037 -0.117 0.000 0.623 194 A CB -0.459 18.487 19.000 -0.090 0.000 0.818 194 A HN -0.557 7.757 8.150 -0.134 -0.244 0.443 195 L N -3.120 117.997 121.223 -0.176 0.000 2.131 195 L HA -0.264 nan 4.340 nan 0.000 0.210 195 L C 1.375 178.244 176.870 -0.002 0.000 1.092 195 L CA 2.721 57.424 54.840 -0.228 0.000 0.759 195 L CB 0.111 41.694 42.059 -0.794 0.000 0.903 195 L HN -0.215 7.885 8.230 -0.218 0.000 0.435 196 L N -5.953 115.250 121.223 -0.033 0.000 2.693 196 L HA 0.183 nan 4.340 nan 0.000 0.235 196 L C 0.883 177.739 176.870 -0.024 0.000 1.127 196 L CA -0.154 54.713 54.840 0.045 0.000 0.914 196 L CB 0.123 42.157 42.059 -0.042 0.000 1.193 196 L HN -0.334 7.798 8.230 -0.123 0.024 0.502 197 K N -0.017 120.305 120.400 -0.130 0.000 2.360 197 K HA -0.266 nan 4.320 nan 0.000 0.201 197 K C 0.593 177.016 176.600 -0.295 0.000 1.046 197 K CA 2.452 58.587 56.287 -0.254 0.000 0.945 197 K CB -0.449 31.831 32.500 -0.367 0.000 0.750 197 K HN -0.572 7.436 8.250 -0.132 0.163 0.464 198 H N -2.809 116.306 119.070 0.074 0.000 2.586 198 H HA 0.186 nan 4.556 nan 0.000 0.273 198 H C -0.162 175.240 175.328 0.124 0.000 0.997 198 H CA -0.381 55.720 56.048 0.087 0.000 1.177 198 H CB -0.020 29.791 29.762 0.082 0.000 1.471 198 H HN -0.287 7.963 8.280 0.026 0.046 0.538 199 V N 1.602 121.655 119.914 0.231 0.000 2.557 199 V HA -0.265 nan 4.120 nan 0.000 0.301 199 V C -0.225 176.041 176.094 0.287 0.000 1.026 199 V CA 1.455 63.929 62.300 0.290 0.000 1.137 199 V CB -0.736 31.281 31.823 0.324 0.000 0.917 199 V HN -0.750 7.484 8.190 0.171 0.058 0.484 200 K N 5.697 126.252 120.400 0.260 0.000 2.394 200 K HA 0.219 nan 4.320 nan 0.000 0.260 200 K C -1.433 175.261 176.600 0.157 0.000 0.967 200 K CA -2.140 54.258 56.287 0.185 0.000 0.855 200 K CB 0.969 33.532 32.500 0.104 0.000 1.101 200 K HN 0.348 8.746 8.250 0.246 0.000 0.433 201 H N 4.719 123.731 119.070 -0.098 0.000 3.157 201 H HA -0.139 nan 4.556 nan 0.000 0.299 201 H C 0.394 175.533 175.328 -0.315 0.000 0.961 201 H CA 0.297 56.022 56.048 -0.539 0.000 1.428 201 H CB 0.759 30.008 29.762 -0.855 0.000 1.459 201 H HN 0.280 8.657 8.280 0.162 0.000 0.566 202 M N 6.547 126.062 119.600 -0.142 0.000 2.132 202 M HA -0.273 nan 4.480 nan 0.000 0.263 202 M C 0.332 176.429 176.300 -0.339 0.000 1.065 202 M CA 1.952 57.133 55.300 -0.199 0.000 1.122 202 M CB 0.561 33.070 32.600 -0.151 0.000 1.365 202 M HN 0.419 8.689 8.290 -0.033 0.000 0.411 203 L N -4.630 116.264 121.223 -0.547 0.000 3.548 203 L HA -0.456 nan 4.340 nan 0.000 0.443 203 L C -1.123 175.574 176.870 -0.288 0.000 1.286 203 L CA 0.826 55.328 54.840 -0.563 0.000 0.863 203 L CB -2.032 39.666 42.059 -0.600 0.000 1.734 203 L HN -0.221 7.702 8.230 -0.510 0.000 0.873 204 L N -4.459 116.635 121.223 -0.216 0.000 2.961 204 L HA 0.584 nan 4.340 nan 0.000 0.229 204 L C -0.417 176.384 176.870 -0.116 0.000 2.040 204 L CA -1.674 53.076 54.840 -0.150 0.000 2.399 204 L CB 1.925 43.902 42.059 -0.137 0.000 2.432 204 L HN -0.457 7.643 8.230 -0.217 0.000 0.587 205 L N -3.373 117.799 121.223 -0.085 0.000 2.859 205 L HA 0.159 nan 4.340 nan 0.000 0.181 205 L C 0.025 176.877 176.870 -0.030 0.000 1.196 205 L CA 0.550 55.363 54.840 -0.046 0.000 1.062 205 L CB 0.739 42.791 42.059 -0.012 0.000 1.961 205 L HN -0.087 8.093 8.230 -0.084 0.000 0.507 206 T N -0.001 114.583 114.554 0.049 0.000 3.542 206 T HA 0.243 nan 4.350 nan 0.000 0.276 206 T C -0.734 174.140 174.700 0.290 0.000 1.412 206 T CA -0.194 61.992 62.100 0.143 0.000 1.664 206 T CB -1.056 67.878 68.868 0.109 0.000 0.863 206 T HN 0.073 8.350 8.240 0.062 0.000 0.661 207 N N 6.790 125.689 118.700 0.331 0.000 3.050 207 N HA 0.304 nan 4.740 nan 0.000 0.289 207 N C 0.648 176.336 175.510 0.296 0.000 1.209 207 N CA -1.112 52.133 53.050 0.324 0.000 1.154 207 N CB -1.346 37.314 38.487 0.289 0.000 1.444 207 N HN 0.334 8.897 8.380 0.305 0.000 0.529 208 T N 4.019 118.661 114.554 0.148 0.000 2.720 208 T HA -0.285 nan 4.350 nan 0.000 0.268 208 T C 1.698 176.161 174.700 -0.395 0.000 1.037 208 T CA 4.744 66.618 62.100 -0.377 0.000 1.144 208 T CB -0.306 68.166 68.868 -0.661 0.000 0.864 208 T HN 0.027 8.356 8.240 0.233 0.051 0.444 209 F N 1.073 120.972 119.950 -0.086 0.000 2.102 209 F HA -0.376 nan 4.527 nan 0.000 0.298 209 F C 1.789 177.566 175.800 -0.040 0.000 1.105 209 F CA 3.837 61.863 58.000 0.043 0.000 1.239 209 F CB -0.431 38.669 39.000 0.167 0.000 0.991 209 F HN -0.407 8.482 8.300 0.372 -0.366 0.474 210 G N -2.284 106.639 108.800 0.205 0.000 2.418 210 G HA2 -0.443 nan 3.960 nan 0.000 0.217 210 G HA3 -0.443 nan 3.960 nan 0.000 0.217 210 G C 0.575 175.251 174.900 -0.372 0.000 1.158 210 G CA 1.856 47.011 45.100 0.092 0.000 0.771 210 G HN 0.261 9.078 8.290 0.291 -0.353 0.545 211 A N 2.083 124.622 122.820 -0.468 0.000 1.902 211 A HA -0.244 nan 4.320 nan 0.000 0.217 211 A C 2.098 179.400 177.584 -0.470 0.000 1.181 211 A CA 2.864 54.449 52.037 -0.754 0.000 0.623 211 A CB -0.668 17.927 19.000 -0.675 0.000 0.818 211 A HN -0.241 7.810 8.150 -0.164 0.000 0.443 212 I N -1.861 118.487 120.570 -0.371 0.000 2.252 212 I HA -0.630 nan 4.170 nan 0.000 0.245 212 I C 1.834 177.888 176.117 -0.105 0.000 1.102 212 I CA 4.372 65.542 61.300 -0.218 0.000 1.385 212 I CB -0.400 37.481 38.000 -0.198 0.000 1.064 212 I HN -0.138 7.829 8.210 -0.404 0.000 0.414 213 N N -0.025 118.627 118.700 -0.079 0.000 2.166 213 N HA -0.328 nan 4.740 nan 0.000 0.186 213 N C 2.344 177.826 175.510 -0.046 0.000 1.019 213 N CA 3.307 56.345 53.050 -0.021 0.000 0.856 213 N CB -0.308 38.197 38.487 0.030 0.000 0.993 213 N HN -0.440 7.888 8.380 -0.088 0.000 0.426 214 Y N 2.161 122.296 120.300 -0.274 0.000 2.181 214 Y HA -0.394 nan 4.550 nan 0.000 0.288 214 Y C 1.811 177.620 175.900 -0.152 0.000 1.146 214 Y CA 4.121 62.062 58.100 -0.266 0.000 1.164 214 Y CB 0.100 38.205 38.460 -0.591 0.000 0.982 214 Y HN 0.005 8.088 8.280 -0.184 0.087 0.515 215 V N -0.782 119.077 119.914 -0.092 0.000 2.295 215 V HA -0.596 nan 4.120 nan 0.000 0.246 215 V C 1.681 177.771 176.094 -0.006 0.000 1.049 215 V CA 4.379 66.619 62.300 -0.100 0.000 1.024 215 V CB -1.247 30.551 31.823 -0.041 0.000 0.648 215 V HN -0.131 7.939 8.190 -0.069 0.078 0.447 216 A N -2.019 120.842 122.820 0.069 0.000 1.933 216 A HA -0.280 nan 4.320 nan 0.000 0.218 216 A C 1.667 179.292 177.584 0.067 0.000 1.175 216 A CA 3.316 55.437 52.037 0.141 0.000 0.628 216 A CB -0.230 18.808 19.000 0.062 0.000 0.814 216 A HN 0.050 8.212 8.150 0.020 0.000 0.444 217 T N -8.075 106.453 114.554 -0.042 0.000 2.990 217 T HA 0.222 nan 4.350 nan 0.000 0.250 217 T C 1.364 175.974 174.700 -0.151 0.000 1.041 217 T CA 0.814 62.873 62.100 -0.067 0.000 1.010 217 T CB 0.774 69.610 68.868 -0.053 0.000 1.003 217 T HN -0.327 7.843 8.240 -0.086 0.018 0.499 218 E N -1.266 118.731 120.200 -0.339 0.000 2.539 218 E HA 0.323 nan 4.350 nan 0.000 0.215 218 E C 0.626 177.011 176.600 -0.359 0.000 0.965 218 E CA 0.356 56.477 56.400 -0.465 0.000 1.019 218 E CB 1.575 30.630 29.700 -1.074 0.000 1.059 218 E HN 0.181 8.210 8.360 -0.388 0.098 0.496 219 V N -1.677 118.067 119.914 -0.283 0.000 2.911 219 V HA 0.116 nan 4.120 nan 0.000 0.237 219 V C 0.873 176.921 176.094 -0.077 0.000 1.156 219 V CA 1.986 64.142 62.300 -0.240 0.000 1.180 219 V CB 1.345 32.943 31.823 -0.376 0.000 0.932 219 V HN -0.473 7.566 8.190 -0.251 0.000 0.483 220 F N 2.338 122.330 119.950 0.068 0.000 2.652 220 F HA -0.030 nan 4.527 nan 0.000 0.352 220 F C -0.350 175.487 175.800 0.062 0.000 1.259 220 F CA 0.448 58.533 58.000 0.142 0.000 1.249 220 F CB -1.461 37.578 39.000 0.066 0.000 1.628 220 F HN -0.470 7.881 8.300 0.085 0.000 0.654 221 R N 1.932 122.576 120.500 0.239 0.000 2.604 221 R HA 0.207 nan 4.340 nan 0.000 0.281 221 R C -0.260 176.115 176.300 0.125 0.000 1.020 221 R CA -1.538 54.642 56.100 0.134 0.000 0.899 221 R CB 2.997 33.343 30.300 0.075 0.000 1.205 221 R HN -0.290 8.113 8.270 0.281 0.036 0.450 222 E N 3.952 124.198 120.200 0.076 0.000 2.160 222 E HA -0.397 nan 4.350 nan 0.000 0.195 222 E C 2.023 178.666 176.600 0.072 0.000 0.991 222 E CA 3.159 59.594 56.400 0.058 0.000 0.810 222 E CB -0.110 29.608 29.700 0.031 0.000 0.742 222 E HN 0.610 9.005 8.360 0.059 0.000 0.466 223 E N -0.638 119.602 120.200 0.067 0.000 2.209 223 E HA -0.228 nan 4.350 nan 0.000 0.196 223 E C 0.569 177.220 176.600 0.085 0.000 0.993 223 E CA 2.419 58.858 56.400 0.063 0.000 0.819 223 E CB -0.512 29.217 29.700 0.049 0.000 0.745 223 E HN 0.573 8.945 8.360 0.060 0.024 0.477 224 L N -4.404 116.889 121.223 0.117 0.000 2.769 224 L HA 0.327 nan 4.340 nan 0.000 0.240 224 L C -0.113 176.902 176.870 0.242 0.000 1.163 224 L CA -0.635 54.295 54.840 0.150 0.000 0.962 224 L CB -0.069 42.062 42.059 0.121 0.000 1.258 224 L HN -0.387 7.747 8.230 0.123 0.170 0.513 225 G N -2.190 106.734 108.800 0.207 0.000 2.179 225 G HA2 -0.385 nan 3.960 nan 0.000 0.220 225 G HA3 -0.385 nan 3.960 nan 0.000 0.220 225 G C -0.700 174.267 174.900 0.113 0.000 0.990 225 G CA -0.217 45.013 45.100 0.217 0.000 0.646 225 G HN -0.129 8.071 8.290 0.148 0.180 0.517 226 A N 0.669 123.542 122.820 0.088 0.000 2.477 226 A HA -0.077 nan 4.320 nan 0.000 0.246 226 A C -0.274 177.226 177.584 -0.140 0.000 1.078 226 A CA 0.115 52.018 52.037 -0.222 0.000 0.770 226 A CB 0.751 19.763 19.000 0.021 0.000 1.011 226 A HN -0.516 7.765 8.150 0.217 0.000 0.494 227 R N 4.059 124.429 120.500 -0.217 0.000 2.234 227 R HA 0.235 nan 4.340 nan 0.000 0.324 227 R C -1.038 175.193 176.300 -0.115 0.000 1.054 227 R CA -2.537 53.482 56.100 -0.134 0.000 0.912 227 R CB -0.362 29.851 30.300 -0.146 0.000 1.030 227 R HN 0.160 8.554 8.270 -0.357 -0.339 0.455 228 P HA -0.341 nan 4.420 nan 0.000 0.219 228 P C -0.151 177.096 177.300 -0.088 0.000 1.159 228 P CA 2.580 65.640 63.100 -0.067 0.000 0.944 228 P CB 0.098 31.769 31.700 -0.048 0.000 0.792 229 D N -4.825 115.523 120.400 -0.088 0.000 2.491 229 D HA 0.086 nan 4.640 nan 0.000 0.228 229 D C -0.779 175.451 176.300 -0.116 0.000 1.183 229 D CA -0.707 53.236 54.000 -0.095 0.000 0.827 229 D CB -0.560 40.196 40.800 -0.074 0.000 0.989 229 D HN -0.049 8.274 8.370 -0.078 0.000 0.494 230 A N -0.066 122.669 122.820 -0.142 0.000 2.366 230 A HA 0.158 nan 4.320 nan 0.000 0.249 230 A C 0.324 177.799 177.584 -0.182 0.000 1.084 230 A CA -0.090 51.846 52.037 -0.168 0.000 0.794 230 A CB 1.064 19.942 19.000 -0.203 0.000 1.034 230 A HN -0.570 7.421 8.150 -0.144 0.073 0.491 231 T N 3.318 117.764 114.554 -0.179 0.000 2.814 231 T HA -0.018 nan 4.350 nan 0.000 0.297 231 T C -0.481 174.106 174.700 -0.188 0.000 0.956 231 T CA 0.948 62.948 62.100 -0.166 0.000 1.123 231 T CB 0.222 69.011 68.868 -0.132 0.000 0.902 231 T HN 0.149 8.277 8.240 -0.185 0.000 0.528 232 K N 6.085 126.334 120.400 -0.251 0.000 2.201 232 K HA 0.692 nan 4.320 nan 0.000 0.278 232 K C -1.517 175.004 176.600 -0.132 0.000 1.027 232 K CA -0.223 55.852 56.287 -0.353 0.000 0.909 232 K CB 1.082 33.038 32.500 -0.908 0.000 1.062 232 K HN 0.300 8.399 8.250 -0.252 0.000 0.465 233 V N 3.795 123.769 119.914 0.101 0.000 2.789 233 V HA 0.847 nan 4.120 nan 0.000 0.311 233 V C -2.127 174.149 176.094 0.302 0.000 1.073 233 V CA -1.251 61.165 62.300 0.193 0.000 0.921 233 V CB 3.570 35.528 31.823 0.225 0.000 1.009 233 V HN 0.631 8.965 8.190 0.240 0.000 0.426 234 L N 4.987 126.367 121.223 0.262 0.000 2.385 234 L HA 0.918 nan 4.340 nan 0.000 0.273 234 L C -2.377 174.649 176.870 0.261 0.000 0.990 234 L CA -1.453 53.528 54.840 0.234 0.000 0.821 234 L CB 4.336 46.516 42.059 0.200 0.000 1.279 234 L HN 0.837 9.215 8.230 0.248 0.000 0.412 235 I N 7.064 127.768 120.570 0.223 0.000 2.405 235 I HA 0.368 nan 4.170 nan 0.000 0.280 235 I C -1.190 175.120 176.117 0.322 0.000 1.027 235 I CA -0.807 60.683 61.300 0.316 0.000 1.161 235 I CB 1.017 39.220 38.000 0.339 0.000 1.300 235 I HN 0.878 9.178 8.210 0.150 0.000 0.463 236 I N 8.062 128.788 120.570 0.260 0.000 2.342 236 I HA 0.415 nan 4.170 nan 0.000 0.291 236 I C -1.388 174.882 176.117 0.255 0.000 1.010 236 I CA -0.049 61.382 61.300 0.218 0.000 1.308 236 I CB 1.095 39.134 38.000 0.064 0.000 1.400 236 I HN 0.939 9.199 8.210 0.257 0.105 0.488 237 I N 7.578 128.349 120.570 0.335 0.000 2.436 237 I HA 0.647 nan 4.170 nan 0.000 0.289 237 I C -1.985 174.330 176.117 0.330 0.000 1.010 237 I CA -1.196 60.271 61.300 0.279 0.000 1.098 237 I CB 2.139 40.304 38.000 0.276 0.000 1.266 237 I HN 0.595 9.061 8.210 0.427 0.000 0.434 238 T N 7.184 121.896 114.554 0.263 0.000 2.868 238 T HA 0.499 nan 4.350 nan 0.000 0.306 238 T C -2.394 172.531 174.700 0.374 0.000 1.224 238 T CA -0.983 61.307 62.100 0.318 0.000 1.012 238 T CB 2.879 71.978 68.868 0.385 0.000 1.221 238 T HN 0.707 9.053 8.240 0.177 0.000 0.499 239 D N 2.350 122.990 120.400 0.400 0.000 2.571 239 D HA 0.363 nan 4.640 nan 0.000 0.239 239 D C -1.315 175.117 176.300 0.220 0.000 1.267 239 D CA -1.491 52.779 54.000 0.450 0.000 0.823 239 D CB 1.451 42.548 40.800 0.496 0.000 1.056 239 D HN -0.171 8.674 8.370 0.292 -0.300 0.494 240 G N -2.014 106.914 108.800 0.213 0.000 2.601 240 G HA2 0.115 nan 3.960 nan 0.000 0.291 240 G HA3 0.115 nan 3.960 nan 0.000 0.291 240 G C -2.742 172.234 174.900 0.126 0.000 1.456 240 G CA 0.104 45.092 45.100 -0.188 0.000 0.804 240 G HN -0.953 7.627 8.290 0.483 0.000 0.499 241 E N -0.799 119.408 120.200 0.010 0.000 2.390 241 E HA -0.029 nan 4.350 nan 0.000 0.261 241 E C -0.243 176.489 176.600 0.220 0.000 1.076 241 E CA 0.093 56.627 56.400 0.222 0.000 0.905 241 E CB 0.622 30.417 29.700 0.158 0.000 0.984 241 E HN 0.131 8.382 8.360 -0.181 0.000 0.427 242 A N 3.132 126.142 122.820 0.316 0.000 2.498 242 A HA -0.012 nan 4.320 nan 0.000 0.239 242 A C 0.461 178.202 177.584 0.261 0.000 1.068 242 A CA 0.760 52.985 52.037 0.313 0.000 0.766 242 A CB 0.450 19.736 19.000 0.477 0.000 1.003 242 A HN 0.081 8.476 8.150 0.409 0.000 0.497 243 T N -3.328 111.357 114.554 0.218 0.000 3.086 243 T HA 0.093 nan 4.350 nan 0.000 0.250 243 T C -0.244 174.554 174.700 0.162 0.000 1.074 243 T CA -0.110 62.082 62.100 0.153 0.000 0.988 243 T CB -0.083 68.845 68.868 0.100 0.000 0.988 243 T HN 0.565 8.822 8.240 0.229 0.121 0.530 244 D N 1.646 122.192 120.400 0.242 0.000 2.687 244 D HA 0.225 nan 4.640 nan 0.000 0.264 244 D C -1.656 174.745 176.300 0.169 0.000 1.091 244 D CA -1.606 52.509 54.000 0.193 0.000 1.123 244 D CB 2.073 43.001 40.800 0.213 0.000 1.407 244 D HN -0.443 8.068 8.370 0.332 0.059 0.591 245 S N -2.975 112.634 115.700 -0.152 0.000 2.688 245 S HA 0.168 nan 4.470 nan 0.000 0.275 245 S C -0.998 173.020 174.600 -0.971 0.000 1.175 245 S CA -0.831 56.915 58.200 -0.757 0.000 0.818 245 S CB 2.854 65.843 63.200 -0.352 0.000 1.157 245 S HN 0.021 8.270 8.310 -0.102 0.000 0.482 246 G N -0.564 107.532 108.800 -1.174 0.000 2.233 246 G HA2 -0.128 nan 3.960 nan 0.000 0.162 246 G HA3 -0.128 nan 3.960 nan 0.000 0.162 246 G C -2.176 172.505 174.900 -0.366 0.000 1.327 246 G CA -0.133 44.634 45.100 -0.556 0.000 1.187 246 G HN 0.262 7.790 8.290 -1.270 0.000 0.479 247 N N -1.912 116.819 118.700 0.052 0.000 2.525 247 N HA 0.100 nan 4.740 nan 0.000 0.270 247 N C -0.885 174.835 175.510 0.350 0.000 1.321 247 N CA -0.498 52.717 53.050 0.274 0.000 0.797 247 N CB 2.599 41.154 38.487 0.113 0.000 1.529 247 N HN -0.029 8.387 8.380 0.060 0.000 0.491 248 I N -6.481 114.253 120.570 0.273 0.000 3.654 248 I HA 0.362 nan 4.170 nan 0.000 0.337 248 I C 0.274 176.439 176.117 0.081 0.000 1.568 248 I CA -1.344 60.059 61.300 0.172 0.000 1.115 248 I CB -0.078 38.007 38.000 0.142 0.000 1.300 248 I HN 0.131 8.484 8.210 0.239 0.000 0.471 249 D N 4.648 125.089 120.400 0.069 0.000 2.158 249 D HA -0.322 nan 4.640 nan 0.000 0.197 249 D C 1.877 178.184 176.300 0.012 0.000 0.995 249 D CA 3.985 58.002 54.000 0.028 0.000 0.846 249 D CB -0.843 39.971 40.800 0.024 0.000 0.941 249 D HN 0.303 8.994 8.370 0.090 -0.267 0.456 250 A N -2.299 120.534 122.820 0.022 0.000 2.131 250 A HA -0.120 nan 4.320 nan 0.000 0.220 250 A C 0.503 178.085 177.584 -0.003 0.000 1.158 250 A CA 2.105 54.147 52.037 0.009 0.000 0.665 250 A CB -0.609 18.402 19.000 0.018 0.000 0.795 250 A HN 0.199 8.364 8.150 0.040 0.009 0.460 251 A N -4.212 118.608 122.820 -0.001 0.000 2.431 251 A HA 0.253 nan 4.320 nan 0.000 0.239 251 A C 0.920 178.473 177.584 -0.052 0.000 1.230 251 A CA -0.247 51.780 52.037 -0.016 0.000 0.928 251 A CB 0.405 19.410 19.000 0.008 0.000 1.006 251 A HN -0.194 7.786 8.150 0.014 0.178 0.520 252 K N -0.188 120.181 120.400 -0.052 0.000 2.218 252 K HA -0.364 nan 4.320 nan 0.000 0.205 252 K C 0.536 177.069 176.600 -0.112 0.000 1.046 252 K CA 3.317 59.557 56.287 -0.078 0.000 0.933 252 K CB -0.227 32.237 32.500 -0.061 0.000 0.728 252 K HN -0.461 7.653 8.250 -0.034 0.115 0.454 253 D N -4.369 115.961 120.400 -0.117 0.000 2.328 253 D HA -0.070 nan 4.640 nan 0.000 0.226 253 D C -0.350 175.839 176.300 -0.184 0.000 1.066 253 D CA -0.650 53.265 54.000 -0.141 0.000 0.861 253 D CB -0.970 39.751 40.800 -0.131 0.000 0.912 253 D HN 0.081 8.361 8.370 -0.104 0.027 0.521 254 I N 0.057 120.517 120.570 -0.184 0.000 2.385 254 I HA 0.115 nan 4.170 nan 0.000 0.294 254 I C -0.634 175.381 176.117 -0.169 0.000 0.988 254 I CA -0.818 60.362 61.300 -0.199 0.000 1.265 254 I CB 1.622 39.534 38.000 -0.147 0.000 1.388 254 I HN -0.500 7.433 8.210 -0.151 0.186 0.480 255 I N 7.675 128.160 120.570 -0.141 0.000 2.494 255 I HA -0.094 nan 4.170 nan 0.000 0.289 255 I C -1.290 174.737 176.117 -0.150 0.000 1.106 255 I CA 0.638 61.824 61.300 -0.190 0.000 1.369 255 I CB -0.797 37.185 38.000 -0.029 0.000 1.410 255 I HN 0.572 8.712 8.210 -0.116 0.000 0.523 256 R N 6.710 127.018 120.500 -0.320 0.000 2.255 256 R HA 0.542 nan 4.340 nan 0.000 0.326 256 R C -1.165 175.034 176.300 -0.167 0.000 0.986 256 R CA -1.229 54.778 56.100 -0.154 0.000 0.847 256 R CB 1.263 31.493 30.300 -0.117 0.000 1.111 256 R HN 0.701 8.668 8.270 -0.505 0.000 0.452 257 Y N 4.175 124.583 120.300 0.180 0.000 2.409 257 Y HA 0.763 nan 4.550 nan 0.000 0.339 257 Y C -1.485 174.515 175.900 0.167 0.000 1.033 257 Y CA -0.872 57.380 58.100 0.254 0.000 1.094 257 Y CB 3.628 42.248 38.460 0.266 0.000 1.210 257 Y HN 0.857 9.343 8.280 0.343 0.000 0.456 258 I N 1.767 122.514 120.570 0.294 0.000 2.569 258 I HA 0.708 nan 4.170 nan 0.000 0.290 258 I C -2.357 173.828 176.117 0.113 0.000 1.088 258 I CA -1.531 59.876 61.300 0.178 0.000 1.047 258 I CB 3.857 41.937 38.000 0.134 0.000 1.237 258 I HN 0.864 9.264 8.210 0.316 0.000 0.421 259 I N 8.126 128.737 120.570 0.067 0.000 2.382 259 I HA 0.568 nan 4.170 nan 0.000 0.285 259 I C -1.482 174.576 176.117 -0.098 0.000 1.007 259 I CA -1.489 59.793 61.300 -0.030 0.000 1.142 259 I CB 1.649 39.613 38.000 -0.060 0.000 1.289 259 I HN 0.940 9.213 8.210 0.105 0.000 0.453 260 G N 6.676 115.321 108.800 -0.258 0.000 2.335 260 G HA2 0.760 nan 3.960 nan 0.000 0.316 260 G HA3 0.760 nan 3.960 nan 0.000 0.316 260 G C -2.336 172.417 174.900 -0.245 0.000 1.129 260 G CA -1.577 43.209 45.100 -0.522 0.000 0.899 260 G HN 0.867 9.011 8.290 -0.243 0.000 0.448 261 I N 3.470 124.044 120.570 0.007 0.000 2.646 261 I HA 0.615 nan 4.170 nan 0.000 0.299 261 I C -0.342 175.773 176.117 -0.003 0.000 1.036 261 I CA -1.472 59.736 61.300 -0.154 0.000 1.074 261 I CB 2.945 40.561 38.000 -0.639 0.000 1.258 261 I HN 0.580 8.904 8.210 0.190 0.000 0.430 262 G N 3.367 112.090 108.800 -0.127 0.000 2.681 262 G HA2 -0.285 nan 3.960 nan 0.000 0.220 262 G HA3 -0.285 nan 3.960 nan 0.000 0.220 262 G C 0.469 175.421 174.900 0.086 0.000 1.353 262 G CA -0.154 44.945 45.100 -0.002 0.000 0.872 262 G HN 0.397 8.578 8.290 -0.183 0.000 0.557 263 K N 1.528 121.950 120.400 0.035 0.000 2.113 263 K HA -0.410 nan 4.320 nan 0.000 0.208 263 K C 1.512 178.003 176.600 -0.182 0.000 1.047 263 K CA 2.754 58.992 56.287 -0.082 0.000 0.928 263 K CB -0.410 31.995 32.500 -0.158 0.000 0.716 263 K HN 0.582 8.879 8.250 0.078 0.000 0.446 264 H N -2.222 116.766 119.070 -0.137 0.000 2.559 264 H HA -0.137 nan 4.556 nan 0.000 0.273 264 H C 0.443 175.445 175.328 -0.543 0.000 1.000 264 H CA 1.911 57.748 56.048 -0.352 0.000 1.195 264 H CB -0.195 29.277 29.762 -0.484 0.000 1.368 264 H HN 0.092 8.337 8.280 -0.012 0.028 0.592 265 F N -2.297 117.720 119.950 0.111 0.000 2.908 265 F HA 0.189 nan 4.527 nan 0.000 0.328 265 F C -0.759 175.065 175.800 0.040 0.000 1.211 265 F CA -1.339 56.708 58.000 0.078 0.000 1.291 265 F CB -0.718 38.324 39.000 0.071 0.000 0.962 265 F HN -0.508 7.772 8.300 0.067 0.060 0.505 266 Q N -0.353 119.511 119.800 0.108 0.000 2.016 266 Q HA -0.122 nan 4.340 nan 0.000 0.200 266 Q C 0.426 176.471 176.000 0.074 0.000 0.978 266 Q CA 1.660 57.502 55.803 0.065 0.000 0.833 266 Q CB 0.380 29.124 28.738 0.010 0.000 0.895 266 Q HN -0.487 7.725 8.270 0.037 0.080 0.427 267 T N -3.732 110.866 114.554 0.073 0.000 2.868 267 T HA 0.102 nan 4.350 nan 0.000 0.292 267 T C 1.229 175.983 174.700 0.090 0.000 1.028 267 T CA -1.486 60.653 62.100 0.066 0.000 1.059 267 T CB 1.536 70.434 68.868 0.050 0.000 0.991 267 T HN -0.353 7.926 8.240 0.065 0.000 0.531 268 K N 1.427 121.866 120.400 0.064 0.000 2.217 268 K HA -0.245 nan 4.320 nan 0.000 0.202 268 K C 2.261 178.889 176.600 0.046 0.000 1.051 268 K CA 2.742 59.063 56.287 0.057 0.000 0.952 268 K CB -0.439 32.083 32.500 0.037 0.000 0.736 268 K HN 0.395 8.675 8.250 0.049 0.000 0.453 269 E N -0.487 119.740 120.200 0.044 0.000 2.058 269 E HA -0.278 nan 4.350 nan 0.000 0.194 269 E C 2.085 178.728 176.600 0.071 0.000 0.997 269 E CA 3.333 59.754 56.400 0.036 0.000 0.801 269 E CB -0.214 29.507 29.700 0.035 0.000 0.746 269 E HN 0.302 8.672 8.360 0.044 0.017 0.450 270 S N -0.969 114.808 115.700 0.128 0.000 2.368 270 S HA -0.297 nan 4.470 nan 0.000 0.224 270 S C 2.476 177.303 174.600 0.378 0.000 1.029 270 S CA 3.456 61.795 58.200 0.231 0.000 0.988 270 S CB -0.350 62.969 63.200 0.197 0.000 0.838 270 S HN -0.308 8.069 8.310 0.112 0.000 0.462 271 Q N 2.204 122.184 119.800 0.300 0.000 2.124 271 Q HA -0.299 nan 4.340 nan 0.000 0.202 271 Q C 2.807 178.843 176.000 0.059 0.000 0.977 271 Q CA 2.971 58.886 55.803 0.187 0.000 0.850 271 Q CB -0.263 28.555 28.738 0.133 0.000 0.901 271 Q HN -0.606 7.810 8.270 0.243 0.000 0.429 272 E N -0.785 119.361 120.200 -0.089 0.000 2.204 272 E HA -0.199 nan 4.350 nan 0.000 0.194 272 E C 2.001 178.444 176.600 -0.262 0.000 0.989 272 E CA 2.632 58.765 56.400 -0.445 0.000 0.824 272 E CB -0.155 29.361 29.700 -0.308 0.000 0.756 272 E HN -0.192 8.145 8.360 -0.016 0.014 0.477 273 T N -2.872 111.673 114.554 -0.014 0.000 3.007 273 T HA -0.117 nan 4.350 nan 0.000 0.270 273 T C 1.632 176.368 174.700 0.060 0.000 1.107 273 T CA 2.862 64.989 62.100 0.046 0.000 1.118 273 T CB -0.728 68.238 68.868 0.163 0.000 0.889 273 T HN -0.408 7.737 8.240 0.060 0.131 0.506 274 L N -0.353 120.969 121.223 0.165 0.000 2.446 274 L HA -0.039 nan 4.340 nan 0.000 0.219 274 L C 2.281 179.280 176.870 0.215 0.000 1.116 274 L CA 1.826 56.831 54.840 0.275 0.000 0.844 274 L CB -0.618 41.562 42.059 0.201 0.000 0.970 274 L HN -0.596 7.572 8.230 0.154 0.155 0.457 275 H N 0.178 119.224 119.070 -0.040 0.000 2.352 275 H HA -0.296 nan 4.556 nan 0.000 0.299 275 H C 2.012 177.261 175.328 -0.132 0.000 1.097 275 H CA 3.118 59.135 56.048 -0.052 0.000 1.311 275 H CB -0.795 28.945 29.762 -0.037 0.000 1.377 275 H HN -0.383 7.890 8.280 0.255 0.160 0.504 276 K N -0.536 119.772 120.400 -0.152 0.000 2.281 276 K HA -0.300 nan 4.320 nan 0.000 0.203 276 K C 1.203 177.586 176.600 -0.361 0.000 1.046 276 K CA 2.364 58.464 56.287 -0.312 0.000 0.938 276 K CB -0.958 31.263 32.500 -0.466 0.000 0.737 276 K HN -0.083 8.065 8.250 -0.170 0.000 0.458 277 F N -3.167 116.722 119.950 -0.101 0.000 2.569 277 F HA -0.075 nan 4.527 nan 0.000 0.295 277 F C -0.195 175.528 175.800 -0.129 0.000 1.115 277 F CA 0.721 58.624 58.000 -0.162 0.000 1.450 277 F CB 0.358 39.242 39.000 -0.192 0.000 1.107 277 F HN -0.678 7.284 8.300 -0.314 0.150 0.563 278 A N -2.366 120.483 122.820 0.047 0.000 2.256 278 A HA 0.327 nan 4.320 nan 0.000 0.318 278 A C -0.510 176.938 177.584 -0.226 0.000 1.103 278 A CA -1.620 50.380 52.037 -0.062 0.000 0.860 278 A CB 1.580 20.589 19.000 0.015 0.000 1.182 278 A HN -0.656 7.415 8.150 0.043 0.104 0.501 279 S N -0.166 115.211 115.700 -0.537 0.000 2.608 279 S HA -0.068 nan 4.470 nan 0.000 0.261 279 S C -0.519 173.773 174.600 -0.513 0.000 1.314 279 S CA 0.757 58.456 58.200 -0.834 0.000 0.992 279 S CB 0.718 62.826 63.200 -1.820 0.000 0.935 279 S HN 0.272 8.106 8.310 -0.625 0.101 0.564 280 K N -0.100 120.114 120.400 -0.309 0.000 2.123 280 K HA 0.309 nan 4.320 nan 0.000 0.259 280 K C -2.016 174.733 176.600 0.248 0.000 0.960 280 K CA -3.034 53.257 56.287 0.007 0.000 0.872 280 K CB 0.477 32.961 32.500 -0.028 0.000 1.079 280 K HN -0.027 7.999 8.250 -0.373 0.000 0.440 281 P HA 0.154 nan 4.420 nan 0.000 0.277 281 P C -0.466 176.908 177.300 0.124 0.000 1.240 281 P CA -0.941 62.233 63.100 0.123 0.000 0.798 281 P CB 2.006 33.742 31.700 0.061 0.000 0.979 282 A N 2.212 125.013 122.820 -0.031 0.000 1.972 282 A HA -0.367 nan 4.320 nan 0.000 0.219 282 A C 1.700 179.206 177.584 -0.131 0.000 1.169 282 A CA 3.043 54.956 52.037 -0.205 0.000 0.635 282 A CB -0.456 18.145 19.000 -0.664 0.000 0.810 282 A HN 0.615 8.739 8.150 -0.044 0.000 0.446 283 S N -2.320 113.337 115.700 -0.071 0.000 2.440 283 S HA -0.385 nan 4.470 nan 0.000 0.238 283 S C 1.508 176.068 174.600 -0.067 0.000 1.010 283 S CA 2.936 61.108 58.200 -0.047 0.000 0.972 283 S CB -0.710 62.477 63.200 -0.022 0.000 0.774 283 S HN 0.015 8.281 8.310 -0.048 0.015 0.501 284 E N 0.846 120.978 120.200 -0.113 0.000 2.175 284 E HA -0.075 nan 4.350 nan 0.000 0.195 284 E C 1.596 178.009 176.600 -0.313 0.000 0.934 284 E CA 1.432 57.671 56.400 -0.269 0.000 0.870 284 E CB 0.604 30.015 29.700 -0.482 0.000 0.838 284 E HN -0.484 7.663 8.360 -0.071 0.170 0.474 285 F N -2.280 117.654 119.950 -0.028 0.000 2.743 285 F HA -0.022 nan 4.527 nan 0.000 0.297 285 F C -0.495 175.329 175.800 0.040 0.000 1.131 285 F CA 2.507 60.477 58.000 -0.050 0.000 1.426 285 F CB 0.956 39.776 39.000 -0.300 0.000 1.116 285 F HN -0.540 7.768 8.300 0.013 0.000 0.583 286 V N -0.579 119.391 119.914 0.093 0.000 2.370 286 V HA 0.270 nan 4.120 nan 0.000 0.283 286 V C -0.803 175.306 176.094 0.026 0.000 1.023 286 V CA -1.067 61.256 62.300 0.040 0.000 0.857 286 V CB -0.268 31.508 31.823 -0.078 0.000 0.985 286 V HN -0.284 7.921 8.190 0.026 0.000 0.443 287 K N 7.447 127.862 120.400 0.025 0.000 2.358 287 K HA 0.430 nan 4.320 nan 0.000 0.260 287 K C -1.967 174.592 176.600 -0.068 0.000 0.956 287 K CA -2.611 53.669 56.287 -0.012 0.000 0.834 287 K CB 1.832 34.327 32.500 -0.009 0.000 1.102 287 K HN 0.909 9.184 8.250 0.041 0.000 0.431 288 I N 3.820 124.353 120.570 -0.062 0.000 2.355 288 I HA 0.593 nan 4.170 nan 0.000 0.288 288 I C -0.906 175.170 176.117 -0.068 0.000 0.999 288 I CA -1.849 59.399 61.300 -0.087 0.000 1.163 288 I CB 0.121 38.099 38.000 -0.036 0.000 1.316 288 I HN 0.609 8.798 8.210 -0.035 0.000 0.454 289 L N 6.943 128.108 121.223 -0.098 0.000 2.341 289 L HA 0.383 nan 4.340 nan 0.000 0.278 289 L C -0.045 176.771 176.870 -0.090 0.000 1.005 289 L CA -1.250 53.528 54.840 -0.104 0.000 0.818 289 L CB 1.991 43.949 42.059 -0.168 0.000 1.259 289 L HN 0.856 9.010 8.230 -0.126 0.000 0.418 290 D N 1.129 121.496 120.400 -0.056 0.000 2.234 290 D HA -0.163 nan 4.640 nan 0.000 0.205 290 D C -0.520 175.742 176.300 -0.062 0.000 0.962 290 D CA 1.944 55.925 54.000 -0.031 0.000 0.855 290 D CB 0.397 41.195 40.800 -0.004 0.000 0.951 290 D HN 0.367 8.711 8.370 -0.045 0.000 0.500 291 T N -6.173 108.325 114.554 -0.094 0.000 2.896 291 T HA 0.177 nan 4.350 nan 0.000 0.297 291 T C -0.338 174.272 174.700 -0.151 0.000 1.108 291 T CA -1.544 60.515 62.100 -0.068 0.000 1.004 291 T CB 2.703 71.589 68.868 0.030 0.000 1.159 291 T HN -0.701 7.486 8.240 -0.089 0.000 0.499 292 F N 0.029 119.991 119.950 0.020 0.000 2.407 292 F HA -0.133 nan 4.527 nan 0.000 0.299 292 F C 1.935 177.727 175.800 -0.013 0.000 1.097 292 F CA 2.826 60.826 58.000 0.001 0.000 1.422 292 F CB -0.066 38.942 39.000 0.014 0.000 1.067 292 F HN 0.192 8.679 8.300 0.311 0.000 0.539 293 E N 0.959 121.246 120.200 0.145 0.000 2.150 293 E HA -0.267 nan 4.350 nan 0.000 0.193 293 E C 2.137 178.763 176.600 0.044 0.000 0.985 293 E CA 3.003 59.455 56.400 0.086 0.000 0.814 293 E CB -0.996 28.748 29.700 0.072 0.000 0.752 293 E HN 0.528 8.948 8.360 0.158 0.035 0.466 294 K N -0.990 119.414 120.400 0.008 0.000 2.442 294 K HA -0.198 nan 4.320 nan 0.000 0.198 294 K C 2.197 178.774 176.600 -0.038 0.000 1.044 294 K CA 1.779 58.054 56.287 -0.020 0.000 0.948 294 K CB -0.563 31.905 32.500 -0.053 0.000 0.762 294 K HN -0.599 7.531 8.250 0.003 0.122 0.472 295 L N -0.817 120.372 121.223 -0.055 0.000 2.191 295 L HA -0.363 nan 4.340 nan 0.000 0.212 295 L C 1.439 178.361 176.870 0.086 0.000 1.103 295 L CA 2.670 57.437 54.840 -0.121 0.000 0.769 295 L CB -0.429 41.535 42.059 -0.158 0.000 0.908 295 L HN -0.363 7.674 8.230 -0.028 0.177 0.438 296 K N -0.167 120.301 120.400 0.113 0.000 2.057 296 K HA -0.395 nan 4.320 nan 0.000 0.206 296 K C 1.909 178.618 176.600 0.182 0.000 1.050 296 K CA 3.884 60.278 56.287 0.178 0.000 0.935 296 K CB -0.247 32.321 32.500 0.113 0.000 0.715 296 K HN -0.218 8.048 8.250 0.069 0.026 0.439 297 D N -0.119 120.341 120.400 0.099 0.000 2.144 297 D HA -0.260 nan 4.640 nan 0.000 0.200 297 D C 2.332 178.679 176.300 0.078 0.000 0.978 297 D CA 3.709 57.748 54.000 0.066 0.000 0.833 297 D CB -0.253 40.565 40.800 0.030 0.000 0.961 297 D HN -0.397 8.014 8.370 0.068 0.000 0.470 298 L N -0.047 121.231 121.223 0.091 0.000 2.046 298 L HA -0.290 nan 4.340 nan 0.000 0.208 298 L C 1.017 178.047 176.870 0.268 0.000 1.077 298 L CA 3.043 57.949 54.840 0.110 0.000 0.747 298 L CB -0.308 41.750 42.059 -0.002 0.000 0.896 298 L HN -0.344 7.921 8.230 0.059 0.000 0.432 299 F N -0.886 119.203 119.950 0.232 0.000 2.134 299 F HA -0.362 nan 4.527 nan 0.000 0.299 299 F C 1.409 177.245 175.800 0.060 0.000 1.097 299 F CA 3.327 61.449 58.000 0.203 0.000 1.264 299 F CB -0.446 38.654 39.000 0.167 0.000 1.001 299 F HN -0.075 8.437 8.300 0.481 0.077 0.479 300 T N 1.775 116.298 114.554 -0.052 0.000 2.720 300 T HA -0.433 nan 4.350 nan 0.000 0.268 300 T C 2.271 176.878 174.700 -0.156 0.000 1.037 300 T CA 4.853 66.848 62.100 -0.174 0.000 1.144 300 T CB -0.600 68.236 68.868 -0.053 0.000 0.864 300 T HN -0.238 8.003 8.240 0.131 0.078 0.444 301 E N 1.142 121.303 120.200 -0.064 0.000 2.028 301 E HA -0.290 nan 4.350 nan 0.000 0.191 301 E C 2.732 179.286 176.600 -0.077 0.000 0.988 301 E CA 2.780 59.149 56.400 -0.053 0.000 0.799 301 E CB -0.175 29.518 29.700 -0.011 0.000 0.755 301 E HN -0.135 8.139 8.360 -0.008 0.082 0.447 302 L N -2.257 118.934 121.223 -0.053 0.000 2.079 302 L HA -0.276 nan 4.340 nan 0.000 0.210 302 L C 2.282 179.059 176.870 -0.155 0.000 1.081 302 L CA 3.216 58.019 54.840 -0.061 0.000 0.752 302 L CB -0.907 41.172 42.059 0.033 0.000 0.896 302 L HN 0.070 8.301 8.230 0.003 0.000 0.433 303 Q N -1.004 118.629 119.800 -0.279 0.000 2.226 303 Q HA -0.292 nan 4.340 nan 0.000 0.204 303 Q C 2.495 178.330 176.000 -0.276 0.000 0.975 303 Q CA 2.929 58.530 55.803 -0.336 0.000 0.866 303 Q CB -0.439 27.998 28.738 -0.501 0.000 0.915 303 Q HN -0.056 7.999 8.270 -0.337 0.013 0.440 304 K N -1.836 118.430 120.400 -0.224 0.000 2.439 304 K HA -0.178 nan 4.320 nan 0.000 0.197 304 K C 0.926 177.369 176.600 -0.261 0.000 1.041 304 K CA 1.432 57.595 56.287 -0.205 0.000 0.970 304 K CB -0.213 32.215 32.500 -0.120 0.000 0.773 304 K HN -0.506 7.485 8.250 -0.199 0.140 0.479 305 K N -3.002 117.260 120.400 -0.230 0.000 2.397 305 K HA 0.032 nan 4.320 nan 0.000 0.202 305 K C -0.240 176.176 176.600 -0.307 0.000 1.022 305 K CA -0.918 55.268 56.287 -0.169 0.000 1.141 305 K CB 0.207 32.703 32.500 -0.006 0.000 0.857 305 K HN -0.405 7.532 8.250 -0.194 0.197 0.514 306 I N 2.329 122.614 120.570 -0.474 0.000 2.352 306 I HA -0.111 nan 4.170 nan 0.000 0.290 306 I C -0.674 175.105 176.117 -0.563 0.000 1.036 306 I CA 0.763 61.856 61.300 -0.346 0.000 1.336 306 I CB 0.278 38.142 38.000 -0.226 0.000 1.407 306 I HN -0.656 7.106 8.210 -0.467 0.168 0.497 307 Y N 5.414 125.728 120.300 0.023 0.000 2.553 307 Y HA 0.126 nan 4.550 nan 0.000 0.347 307 Y C -0.501 175.420 175.900 0.036 0.000 1.019 307 Y CA -1.138 56.976 58.100 0.023 0.000 1.032 307 Y CB 2.028 40.501 38.460 0.021 0.000 1.284 307 Y HN 0.012 8.356 8.280 0.107 0.000 0.466 308 V N 4.328 124.365 119.914 0.206 0.000 2.353 308 V HA 0.124 nan 4.120 nan 0.000 0.264 308 V C -0.537 175.628 176.094 0.118 0.000 1.049 308 V CA -0.388 61.989 62.300 0.129 0.000 0.896 308 V CB -0.708 31.169 31.823 0.089 0.000 1.025 308 V HN 0.154 8.478 8.190 0.223 0.000 0.475 309 I N 7.111 127.744 120.570 0.106 0.000 2.471 309 I HA 0.077 nan 4.170 nan 0.000 0.286 309 I C 0.222 176.363 176.117 0.040 0.000 1.079 309 I CA -0.231 61.109 61.300 0.066 0.000 1.398 309 I CB 0.005 38.044 38.000 0.065 0.000 1.403 309 I HN 0.178 8.457 8.210 0.115 0.000 0.530 310 E N 0.000 120.213 120.200 0.021 0.000 2.725 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E CA 0.000 56.407 56.400 0.012 0.000 0.976 310 E CB 0.000 29.702 29.700 0.004 0.000 0.812 310 E HN 0.000 8.367 8.360 0.011 0.000 0.440