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 1zon_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 V 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 3.972 3.960 0.020 0.000 0.244 128 G C 0.000 175.040 174.900 0.233 0.000 0.946 128 G CA 0.000 45.204 45.100 0.173 0.000 0.502 129 N N -1.266 117.455 118.700 0.036 0.000 2.508 129 N HA 0.196 nan 4.740 nan 0.000 0.264 129 N C -0.947 174.392 175.510 -0.285 0.000 1.216 129 N CA -0.056 52.926 53.050 -0.114 0.000 0.943 129 N CB 0.984 39.402 38.487 -0.115 0.000 1.113 129 N HN 0.062 8.455 8.380 0.023 0.000 0.447 130 V N 2.654 122.265 119.914 -0.505 0.000 2.525 130 V HA 0.244 nan 4.120 nan 0.000 0.299 130 V C -1.808 173.952 176.094 -0.558 0.000 1.034 130 V CA -0.965 60.919 62.300 -0.693 0.000 0.863 130 V CB 2.679 33.715 31.823 -1.313 0.000 0.999 130 V HN -0.131 7.667 8.190 -0.476 0.107 0.423 131 D N 7.933 128.113 120.400 -0.368 0.000 2.373 131 D HA 0.644 nan 4.640 nan 0.000 0.227 131 D C -2.124 174.241 176.300 0.108 0.000 1.091 131 D CA -0.481 53.342 54.000 -0.295 0.000 0.840 131 D CB 1.193 41.701 40.800 -0.487 0.000 1.060 131 D HN 0.120 8.308 8.370 -0.303 0.000 0.502 132 L N 4.892 126.184 121.223 0.115 0.000 2.346 132 L HA 0.859 nan 4.340 nan 0.000 0.276 132 L C -2.544 174.342 176.870 0.026 0.000 1.006 132 L CA -1.138 53.763 54.840 0.102 0.000 0.817 132 L CB 3.367 45.432 42.059 0.011 0.000 1.272 132 L HN 0.433 8.679 8.230 0.026 0.000 0.421 133 V N 4.457 124.335 119.914 -0.059 0.000 2.495 133 V HA 0.571 nan 4.120 nan 0.000 0.298 133 V C -1.108 174.888 176.094 -0.164 0.000 1.031 133 V CA -1.653 60.515 62.300 -0.221 0.000 0.871 133 V CB 2.131 33.795 31.823 -0.265 0.000 0.988 133 V HN 0.749 8.991 8.190 0.087 0.000 0.432 134 F N 6.137 126.128 119.950 0.069 0.000 2.405 134 F HA 0.592 nan 4.527 nan 0.000 0.355 134 F C -1.643 174.298 175.800 0.236 0.000 1.121 134 F CA -1.307 56.798 58.000 0.175 0.000 1.112 134 F CB 1.326 40.408 39.000 0.138 0.000 1.126 134 F HN 0.484 8.804 8.300 0.032 0.000 0.481 135 L N 6.133 127.620 121.223 0.439 0.000 2.301 135 L HA 0.755 nan 4.340 nan 0.000 0.278 135 L C -2.478 174.740 176.870 0.579 0.000 1.022 135 L CA -1.357 53.714 54.840 0.386 0.000 0.854 135 L CB 1.610 43.779 42.059 0.182 0.000 1.226 135 L HN 0.807 9.289 8.230 0.420 0.000 0.429 136 F N 4.707 124.881 119.950 0.373 0.000 2.469 136 F HA 0.821 nan 4.527 nan 0.000 0.332 136 F C -1.987 173.782 175.800 -0.052 0.000 1.103 136 F CA -3.758 54.385 58.000 0.239 0.000 0.979 136 F CB 2.439 41.504 39.000 0.109 0.000 1.137 136 F HN 0.904 9.379 8.300 0.293 0.000 0.463 137 D N 3.517 123.822 120.400 -0.158 0.000 2.425 137 D HA -0.026 nan 4.640 nan 0.000 0.247 137 D C -0.051 176.134 176.300 -0.191 0.000 1.147 137 D CA 0.829 54.412 54.000 -0.696 0.000 0.879 137 D CB 0.651 41.339 40.800 -0.187 0.000 1.179 137 D HN -0.009 8.481 8.370 0.199 0.000 0.456 138 G N 4.593 113.215 108.800 -0.297 0.000 4.110 138 G HA2 0.236 nan 3.960 nan 0.000 0.292 138 G HA3 0.236 nan 3.960 nan 0.000 0.292 138 G C -0.910 174.037 174.900 0.078 0.000 1.020 138 G CA -0.479 44.630 45.100 0.015 0.000 0.808 138 G HN 0.551 8.469 8.290 -0.620 0.000 0.474 139 S N 1.519 117.217 115.700 -0.003 0.000 2.598 139 S HA 0.164 nan 4.470 nan 0.000 0.256 139 S C 1.447 176.065 174.600 0.030 0.000 1.350 139 S CA 1.262 59.459 58.200 -0.006 0.000 0.984 139 S CB 1.594 64.789 63.200 -0.007 0.000 0.930 139 S HN 0.212 8.842 8.310 -0.081 -0.369 0.577 140 M N -2.162 117.403 119.600 -0.059 0.000 2.557 140 M HA -0.038 nan 4.480 nan 0.000 0.259 140 M C 0.774 177.056 176.300 -0.030 0.000 1.086 140 M CA 2.613 57.854 55.300 -0.099 0.000 1.096 140 M CB -0.186 32.351 32.600 -0.104 0.000 1.424 140 M HN 0.515 8.684 8.290 -0.060 0.085 0.488 141 S N -0.784 114.922 115.700 0.010 0.000 2.527 141 S HA -0.057 nan 4.470 nan 0.000 0.222 141 S C 0.217 174.845 174.600 0.046 0.000 0.985 141 S CA 1.403 59.615 58.200 0.021 0.000 0.921 141 S CB 0.432 63.641 63.200 0.014 0.000 0.772 141 S HN -0.403 7.865 8.310 0.017 0.052 0.529 142 L N 1.984 123.258 121.223 0.085 0.000 2.326 142 L HA 0.068 nan 4.340 nan 0.000 0.278 142 L C -0.363 176.546 176.870 0.064 0.000 1.092 142 L CA 0.030 54.892 54.840 0.036 0.000 0.810 142 L CB 0.757 42.824 42.059 0.012 0.000 1.153 142 L HN -0.817 7.445 8.230 0.121 0.041 0.439 143 Q N 3.922 123.691 119.800 -0.053 0.000 2.306 143 Q HA 0.242 nan 4.340 nan 0.000 0.241 143 Q C -0.959 175.036 176.000 -0.007 0.000 0.948 143 Q CA -2.072 53.716 55.803 -0.025 0.000 0.886 143 Q CB 0.002 28.703 28.738 -0.063 0.000 1.227 143 Q HN 0.203 8.769 8.270 -0.149 -0.385 0.457 144 P HA -0.357 nan 4.420 nan 0.000 0.214 144 P C 0.730 178.056 177.300 0.043 0.000 1.169 144 P CA 3.652 66.803 63.100 0.085 0.000 0.908 144 P CB -0.066 31.667 31.700 0.056 0.000 0.791 145 D N -4.226 116.166 120.400 -0.014 0.000 2.182 145 D HA -0.303 nan 4.640 nan 0.000 0.201 145 D C 2.375 178.606 176.300 -0.116 0.000 0.986 145 D CA 3.294 57.270 54.000 -0.040 0.000 0.847 145 D CB -0.821 39.958 40.800 -0.034 0.000 0.942 145 D HN 0.542 8.904 8.370 -0.014 0.000 0.467 146 E N 0.226 120.275 120.200 -0.251 0.000 2.047 146 E HA -0.296 nan 4.350 nan 0.000 0.191 146 E C 2.245 178.571 176.600 -0.457 0.000 0.987 146 E CA 2.488 58.500 56.400 -0.647 0.000 0.799 146 E CB -0.134 28.907 29.700 -1.098 0.000 0.752 146 E HN -0.714 7.407 8.360 -0.204 0.117 0.449 147 F N 0.716 120.414 119.950 -0.419 0.000 2.171 147 F HA -0.399 nan 4.527 nan 0.000 0.300 147 F C 1.667 177.356 175.800 -0.185 0.000 1.090 147 F CA 3.118 60.917 58.000 -0.336 0.000 1.293 147 F CB 0.340 39.006 39.000 -0.556 0.000 1.013 147 F HN 0.003 8.232 8.300 -0.118 0.000 0.486 148 Q N -1.016 118.724 119.800 -0.101 0.000 2.124 148 Q HA -0.362 nan 4.340 nan 0.000 0.202 148 Q C 2.191 178.097 176.000 -0.156 0.000 0.977 148 Q CA 2.892 58.614 55.803 -0.135 0.000 0.850 148 Q CB -0.562 28.160 28.738 -0.027 0.000 0.901 148 Q HN 0.064 8.254 8.270 0.009 0.086 0.429 149 K N -1.157 119.191 120.400 -0.087 0.000 2.211 149 K HA -0.243 nan 4.320 nan 0.000 0.203 149 K C 2.323 178.937 176.600 0.024 0.000 1.050 149 K CA 3.108 59.403 56.287 0.013 0.000 0.945 149 K CB -0.316 32.254 32.500 0.117 0.000 0.732 149 K HN -0.386 7.699 8.250 -0.097 0.107 0.451 150 I N -0.208 120.319 120.570 -0.071 0.000 2.202 150 I HA -0.461 nan 4.170 nan 0.000 0.242 150 I C 1.531 177.462 176.117 -0.311 0.000 1.091 150 I CA 3.510 64.738 61.300 -0.120 0.000 1.368 150 I CB -0.237 37.645 38.000 -0.197 0.000 1.058 150 I HN -0.884 7.120 8.210 -0.136 0.125 0.410 151 L N -0.176 120.739 121.223 -0.512 0.000 2.012 151 L HA -0.556 nan 4.340 nan 0.000 0.210 151 L C 2.185 178.840 176.870 -0.357 0.000 1.073 151 L CA 3.625 58.143 54.840 -0.537 0.000 0.748 151 L CB -0.826 40.945 42.059 -0.481 0.000 0.891 151 L HN -0.583 7.309 8.230 -0.564 0.000 0.431 152 D N -1.224 119.046 120.400 -0.216 0.000 2.144 152 D HA -0.311 nan 4.640 nan 0.000 0.199 152 D C 2.399 178.605 176.300 -0.157 0.000 0.984 152 D CA 3.299 57.211 54.000 -0.147 0.000 0.834 152 D CB -0.491 40.282 40.800 -0.046 0.000 0.955 152 D HN -0.104 8.151 8.370 -0.191 0.000 0.465 153 F N 1.716 121.526 119.950 -0.233 0.000 2.102 153 F HA -0.362 nan 4.527 nan 0.000 0.298 153 F C 1.137 176.599 175.800 -0.563 0.000 1.105 153 F CA 3.409 61.258 58.000 -0.253 0.000 1.239 153 F CB 0.151 39.106 39.000 -0.074 0.000 0.991 153 F HN -0.613 7.607 8.300 0.051 0.110 0.474 154 M N -1.535 117.606 119.600 -0.766 0.000 2.108 154 M HA -0.589 nan 4.480 nan 0.000 0.261 154 M C 2.233 177.945 176.300 -0.979 0.000 1.066 154 M CA 4.335 58.854 55.300 -1.302 0.000 1.107 154 M CB -0.315 31.527 32.600 -1.264 0.000 1.356 154 M HN 0.037 8.068 8.290 -0.431 0.000 0.406 155 K N -0.582 119.432 120.400 -0.642 0.000 2.026 155 K HA -0.389 nan 4.320 nan 0.000 0.208 155 K C 2.365 178.673 176.600 -0.486 0.000 1.048 155 K CA 3.584 59.591 56.287 -0.466 0.000 0.929 155 K CB -0.353 31.956 32.500 -0.319 0.000 0.713 155 K HN -0.202 7.714 8.250 -0.558 0.000 0.439 156 D N 0.330 120.391 120.400 -0.564 0.000 2.104 156 D HA -0.241 nan 4.640 nan 0.000 0.194 156 D C 2.498 178.349 176.300 -0.749 0.000 0.994 156 D CA 3.503 57.143 54.000 -0.601 0.000 0.830 156 D CB -0.186 40.159 40.800 -0.757 0.000 0.959 156 D HN -0.086 7.956 8.370 -0.548 0.000 0.452 157 V N 0.615 119.894 119.914 -1.058 0.000 2.255 157 V HA -0.463 nan 4.120 nan 0.000 0.247 157 V C 2.125 177.902 176.094 -0.529 0.000 1.051 157 V CA 4.348 66.159 62.300 -0.814 0.000 1.018 157 V CB -0.534 30.806 31.823 -0.806 0.000 0.641 157 V HN -0.025 7.393 8.190 -1.287 0.000 0.445 158 M N -2.048 117.182 119.600 -0.617 0.000 2.080 158 M HA -0.504 nan 4.480 nan 0.000 0.260 158 M C 2.841 179.004 176.300 -0.229 0.000 1.068 158 M CA 4.030 58.975 55.300 -0.592 0.000 1.109 158 M CB -0.361 31.881 32.600 -0.596 0.000 1.342 158 M HN -0.273 7.597 8.290 -0.701 0.000 0.405 159 K N -0.407 119.856 120.400 -0.228 0.000 2.063 159 K HA -0.360 nan 4.320 nan 0.000 0.208 159 K C 2.248 178.796 176.600 -0.087 0.000 1.048 159 K CA 3.389 59.601 56.287 -0.126 0.000 0.928 159 K CB -0.308 32.108 32.500 -0.141 0.000 0.713 159 K HN 0.142 8.204 8.250 -0.314 0.000 0.442 160 K N -2.283 118.036 120.400 -0.135 0.000 2.283 160 K HA -0.192 nan 4.320 nan 0.000 0.202 160 K C 1.249 177.815 176.600 -0.056 0.000 1.048 160 K CA 2.440 58.676 56.287 -0.086 0.000 0.948 160 K CB -0.047 32.391 32.500 -0.102 0.000 0.742 160 K HN -0.276 7.841 8.250 -0.221 0.000 0.458 161 L N -1.720 119.476 121.223 -0.045 0.000 2.818 161 L HA 0.222 nan 4.340 nan 0.000 0.243 161 L C -0.775 176.198 176.870 0.172 0.000 1.185 161 L CA -1.792 53.056 54.840 0.013 0.000 0.988 161 L CB 0.150 42.178 42.059 -0.052 0.000 1.292 161 L HN -0.562 7.462 8.230 -0.077 0.160 0.519 162 S N 0.591 116.379 115.700 0.148 0.000 2.562 162 S HA -0.169 nan 4.470 nan 0.000 0.281 162 S C 0.235 174.926 174.600 0.153 0.000 1.333 162 S CA 1.292 59.611 58.200 0.197 0.000 1.052 162 S CB 0.433 63.699 63.200 0.110 0.000 0.884 162 S HN -0.497 7.686 8.310 0.073 0.171 0.506 163 N N 0.006 118.810 118.700 0.173 0.000 2.756 163 N HA -0.385 nan 4.740 nan 0.000 0.248 163 N C -1.381 174.205 175.510 0.125 0.000 1.062 163 N CA 0.905 54.029 53.050 0.124 0.000 0.696 163 N CB -1.921 36.613 38.487 0.079 0.000 0.946 163 N HN 0.626 9.142 8.380 0.228 0.000 0.548 164 T N -5.629 109.023 114.554 0.164 0.000 2.645 164 T HA 0.349 nan 4.350 nan 0.000 0.273 164 T C 0.512 175.307 174.700 0.158 0.000 0.960 164 T CA -1.543 60.659 62.100 0.170 0.000 1.051 164 T CB 2.272 71.272 68.868 0.221 0.000 1.366 164 T HN -0.465 7.896 8.240 0.203 0.000 0.536 165 S N -1.443 114.352 115.700 0.159 0.000 2.522 165 S HA 0.020 nan 4.470 nan 0.000 0.227 165 S C 0.400 174.950 174.600 -0.083 0.000 0.986 165 S CA 1.187 59.409 58.200 0.037 0.000 0.929 165 S CB 0.201 63.412 63.200 0.018 0.000 0.769 165 S HN 0.215 8.654 8.310 0.216 0.000 0.529 166 Y N 1.993 122.185 120.300 -0.180 0.000 2.359 166 Y HA -0.018 nan 4.550 nan 0.000 0.330 166 Y C -1.519 174.044 175.900 -0.563 0.000 1.143 166 Y CA 1.226 59.052 58.100 -0.457 0.000 1.318 166 Y CB 0.448 38.546 38.460 -0.604 0.000 1.234 166 Y HN -0.784 7.652 8.280 0.359 0.060 0.522 167 Q N 1.113 120.553 119.800 -0.600 0.000 2.372 167 Q HA 0.394 nan 4.340 nan 0.000 0.273 167 Q C -2.306 173.363 176.000 -0.553 0.000 1.078 167 Q CA -2.035 53.501 55.803 -0.444 0.000 0.806 167 Q CB 4.439 33.075 28.738 -0.171 0.000 1.332 167 Q HN 0.319 8.210 8.270 -0.631 0.000 0.435 168 F N 2.047 121.839 119.950 -0.262 0.000 2.598 168 F HA 0.915 nan 4.527 nan 0.000 0.327 168 F C -1.575 174.223 175.800 -0.004 0.000 1.057 168 F CA -2.049 55.924 58.000 -0.044 0.000 0.957 168 F CB 4.511 43.456 39.000 -0.092 0.000 1.278 168 F HN 0.251 8.127 8.300 -0.707 0.000 0.484 169 A N -2.470 120.227 122.820 -0.205 0.000 2.606 169 A HA 0.772 nan 4.320 nan 0.000 0.293 169 A C -2.750 174.386 177.584 -0.748 0.000 1.082 169 A CA -1.012 50.547 52.037 -0.797 0.000 0.685 169 A CB 4.046 22.202 19.000 -1.407 0.000 1.284 169 A HN 0.090 8.195 8.150 -0.075 0.000 0.408 170 A N -0.283 121.928 122.820 -1.015 0.000 2.459 170 A HA 0.902 nan 4.320 nan 0.000 0.296 170 A C -2.516 174.988 177.584 -0.133 0.000 1.039 170 A CA -0.764 51.049 52.037 -0.374 0.000 0.698 170 A CB 2.914 21.731 19.000 -0.304 0.000 1.261 170 A HN 0.444 7.851 8.150 -1.238 0.000 0.405 171 V N 1.932 121.895 119.914 0.082 0.000 2.588 171 V HA 0.580 nan 4.120 nan 0.000 0.304 171 V C -1.941 174.048 176.094 -0.174 0.000 1.042 171 V CA -1.214 61.109 62.300 0.040 0.000 0.877 171 V CB 3.379 35.277 31.823 0.124 0.000 0.996 171 V HN 1.138 9.341 8.190 0.199 0.106 0.425 172 Q N 5.699 125.261 119.800 -0.396 0.000 2.256 172 Q HA 0.874 nan 4.340 nan 0.000 0.257 172 Q C -2.006 173.845 176.000 -0.249 0.000 0.936 172 Q CA -1.873 53.425 55.803 -0.841 0.000 0.903 172 Q CB 3.304 31.611 28.738 -0.720 0.000 1.263 172 Q HN 0.849 8.902 8.270 -0.197 0.099 0.440 173 F N 2.981 122.760 119.950 -0.286 0.000 2.578 173 F HA 0.893 nan 4.527 nan 0.000 0.311 173 F C -2.579 173.186 175.800 -0.058 0.000 1.094 173 F CA -2.505 55.441 58.000 -0.090 0.000 0.923 173 F CB 2.840 41.880 39.000 0.068 0.000 1.230 173 F HN 0.710 8.677 8.300 -0.555 0.000 0.450 174 S N 0.541 116.199 115.700 -0.070 0.000 4.055 174 S HA 0.194 nan 4.470 nan 0.000 0.180 174 S C 1.204 175.804 174.600 -0.001 0.000 1.191 174 S CA 0.522 58.662 58.200 -0.100 0.000 1.195 174 S CB 0.696 63.809 63.200 -0.143 0.000 1.932 174 S HN 0.017 8.317 8.310 -0.017 0.000 0.781 175 T N 4.126 118.620 114.554 -0.099 0.000 2.851 175 T HA 0.098 nan 4.350 nan 0.000 0.262 175 T C 0.038 174.533 174.700 -0.341 0.000 1.043 175 T CA 2.312 64.340 62.100 -0.120 0.000 1.140 175 T CB 0.159 68.959 68.868 -0.114 0.000 0.872 175 T HN 0.218 8.381 8.240 -0.129 0.000 0.446 176 S N -0.309 115.108 115.700 -0.472 0.000 2.739 176 S HA 0.268 nan 4.470 nan 0.000 0.306 176 S C -1.706 172.316 174.600 -0.964 0.000 1.115 176 S CA -1.440 56.238 58.200 -0.871 0.000 0.985 176 S CB 2.347 65.264 63.200 -0.471 0.000 1.133 176 S HN -0.322 7.795 8.310 -0.321 0.000 0.541 177 Y N -1.983 118.151 120.300 -0.277 0.000 2.334 177 Y HA 0.465 nan 4.550 nan 0.000 0.336 177 Y C -1.033 174.584 175.900 -0.471 0.000 0.960 177 Y CA -1.664 56.141 58.100 -0.492 0.000 1.164 177 Y CB 0.641 38.471 38.460 -1.051 0.000 1.155 177 Y HN 0.072 7.648 8.280 -1.173 0.000 0.478 178 K N 4.796 125.086 120.400 -0.184 0.000 2.394 178 K HA 0.399 nan 4.320 nan 0.000 0.260 178 K C -1.027 175.592 176.600 0.032 0.000 0.967 178 K CA -1.880 54.370 56.287 -0.062 0.000 0.855 178 K CB 2.183 34.658 32.500 -0.042 0.000 1.101 178 K HN 0.829 8.991 8.250 -0.146 0.000 0.433 179 T N 11.021 125.659 114.554 0.140 0.000 2.743 179 T HA 0.068 nan 4.350 nan 0.000 0.290 179 T C 0.065 174.825 174.700 0.101 0.000 0.908 179 T CA 1.464 63.643 62.100 0.132 0.000 1.092 179 T CB -0.372 68.585 68.868 0.149 0.000 0.882 179 T HN 0.618 8.967 8.240 0.182 0.000 0.531 180 E N 6.468 126.722 120.200 0.090 0.000 2.106 180 E HA -0.115 nan 4.350 nan 0.000 0.192 180 E C 0.024 176.804 176.600 0.300 0.000 0.984 180 E CA 1.726 58.251 56.400 0.208 0.000 0.806 180 E CB 0.882 30.773 29.700 0.319 0.000 0.750 180 E HN 0.490 8.790 8.360 0.050 0.090 0.458 181 F N -7.705 112.316 119.950 0.118 0.000 2.654 181 F HA 0.227 nan 4.527 nan 0.000 0.314 181 F C -2.908 172.900 175.800 0.014 0.000 1.116 181 F CA -1.714 56.339 58.000 0.088 0.000 1.017 181 F CB 1.740 40.811 39.000 0.118 0.000 1.285 181 F HN -0.678 7.483 8.300 -0.232 0.000 0.448 182 D N 2.283 122.774 120.400 0.151 0.000 2.388 182 D HA 0.349 nan 4.640 nan 0.000 0.254 182 D C 1.425 177.805 176.300 0.134 0.000 1.111 182 D CA -0.463 53.521 54.000 -0.027 0.000 0.993 182 D CB 2.510 43.329 40.800 0.031 0.000 1.118 182 D HN 0.268 9.149 8.370 0.233 -0.372 0.502 183 F N 0.638 120.679 119.950 0.151 0.000 2.120 183 F HA -0.381 nan 4.527 nan 0.000 0.300 183 F C 2.066 178.013 175.800 0.244 0.000 1.095 183 F CA 4.163 62.278 58.000 0.191 0.000 1.249 183 F CB -0.172 38.867 39.000 0.066 0.000 0.995 183 F HN 0.331 8.484 8.300 -0.245 0.000 0.480 184 S N -1.923 113.984 115.700 0.345 0.000 2.423 184 S HA -0.352 nan 4.470 nan 0.000 0.231 184 S C 2.229 176.957 174.600 0.213 0.000 1.014 184 S CA 3.099 61.443 58.200 0.240 0.000 0.965 184 S CB -0.400 62.901 63.200 0.168 0.000 0.785 184 S HN -0.034 8.448 8.310 0.303 0.010 0.495 185 D N 3.212 123.759 120.400 0.246 0.000 2.149 185 D HA -0.170 nan 4.640 nan 0.000 0.201 185 D C 1.647 178.046 176.300 0.165 0.000 0.972 185 D CA 2.909 57.028 54.000 0.197 0.000 0.835 185 D CB -0.274 40.675 40.800 0.249 0.000 0.966 185 D HN -0.403 8.002 8.370 0.275 0.130 0.476 186 Y N 1.299 121.709 120.300 0.182 0.000 2.200 186 Y HA -0.364 nan 4.550 nan 0.000 0.290 186 Y C 2.219 178.191 175.900 0.121 0.000 1.137 186 Y CA 3.789 61.969 58.100 0.133 0.000 1.163 186 Y CB 0.276 38.940 38.460 0.339 0.000 0.988 186 Y HN -0.439 8.051 8.280 0.508 0.095 0.518 187 V N -1.119 118.925 119.914 0.216 0.000 2.343 187 V HA -0.488 nan 4.120 nan 0.000 0.247 187 V C 2.410 178.493 176.094 -0.019 0.000 1.051 187 V CA 3.920 66.279 62.300 0.097 0.000 1.036 187 V CB -0.902 31.023 31.823 0.170 0.000 0.654 187 V HN 0.014 8.429 8.190 0.375 0.000 0.451 188 K N -0.184 120.222 120.400 0.010 0.000 2.026 188 K HA -0.201 nan 4.320 nan 0.000 0.208 188 K C 0.633 177.190 176.600 -0.071 0.000 1.048 188 K CA 2.526 58.806 56.287 -0.012 0.000 0.929 188 K CB 0.568 33.079 32.500 0.019 0.000 0.713 188 K HN -0.327 7.962 8.250 0.066 0.000 0.439 189 R N -1.469 118.957 120.500 -0.123 0.000 2.467 189 R HA 0.251 nan 4.340 nan 0.000 0.299 189 R C -1.368 174.736 176.300 -0.326 0.000 1.120 189 R CA -1.536 54.460 56.100 -0.174 0.000 0.940 189 R CB 0.484 30.710 30.300 -0.122 0.000 1.161 189 R HN -0.211 7.995 8.270 -0.107 0.000 0.506 190 K N 4.877 125.035 120.400 -0.402 0.000 2.480 190 K HA -0.046 nan 4.320 nan 0.000 0.241 190 K C -1.128 175.282 176.600 -0.318 0.000 1.261 190 K CA 0.627 56.544 56.287 -0.617 0.000 1.193 190 K CB -1.341 30.845 32.500 -0.523 0.000 1.598 190 K HN 0.398 8.473 8.250 -0.291 0.000 0.278 191 D N 1.552 121.784 120.400 -0.279 0.000 2.402 191 D HA 0.387 nan 4.640 nan 0.000 0.252 191 D C -1.753 174.418 176.300 -0.217 0.000 1.294 191 D CA -3.088 50.796 54.000 -0.193 0.000 0.948 191 D CB 1.229 41.933 40.800 -0.161 0.000 1.202 191 D HN -0.276 7.839 8.370 -0.334 0.055 0.561 192 P HA -0.257 nan 4.420 nan 0.000 0.216 192 P C 0.830 178.001 177.300 -0.216 0.000 1.153 192 P CA 2.194 65.158 63.100 -0.227 0.000 0.858 192 P CB 0.370 31.943 31.700 -0.211 0.000 0.789 193 D N -3.579 116.716 120.400 -0.176 0.000 2.117 193 D HA -0.230 nan 4.640 nan 0.000 0.198 193 D C 0.960 177.167 176.300 -0.154 0.000 0.982 193 D CA 3.106 57.014 54.000 -0.153 0.000 0.828 193 D CB -0.373 40.352 40.800 -0.126 0.000 0.967 193 D HN -0.367 8.037 8.370 -0.162 -0.131 0.464 194 A N -1.316 121.410 122.820 -0.157 0.000 1.897 194 A HA -0.131 nan 4.320 nan 0.000 0.215 194 A C 2.701 180.192 177.584 -0.154 0.000 1.181 194 A CA 2.389 54.336 52.037 -0.149 0.000 0.620 194 A CB -0.186 18.738 19.000 -0.126 0.000 0.821 194 A HN -0.839 7.421 8.150 -0.158 -0.205 0.443 195 L N -2.669 118.423 121.223 -0.218 0.000 2.131 195 L HA -0.278 nan 4.340 nan 0.000 0.210 195 L C 1.424 178.264 176.870 -0.050 0.000 1.092 195 L CA 2.820 57.501 54.840 -0.266 0.000 0.759 195 L CB 0.108 41.684 42.059 -0.805 0.000 0.903 195 L HN -0.121 7.957 8.230 -0.253 0.000 0.435 196 L N -6.957 114.231 121.223 -0.060 0.000 2.640 196 L HA 0.172 nan 4.340 nan 0.000 0.230 196 L C 0.847 177.707 176.870 -0.017 0.000 1.123 196 L CA -0.508 54.353 54.840 0.035 0.000 0.900 196 L CB -0.416 41.624 42.059 -0.032 0.000 1.146 196 L HN -0.504 7.623 8.230 -0.142 0.018 0.484 197 K N 1.240 121.569 120.400 -0.117 0.000 2.127 197 K HA -0.403 nan 4.320 nan 0.000 0.208 197 K C 0.565 177.007 176.600 -0.262 0.000 1.047 197 K CA 2.820 58.958 56.287 -0.248 0.000 0.927 197 K CB -0.015 32.235 32.500 -0.417 0.000 0.716 197 K HN -0.750 7.242 8.250 -0.127 0.181 0.450 198 H N -4.349 114.765 119.070 0.073 0.000 2.505 198 H HA 0.191 nan 4.556 nan 0.000 0.286 198 H C 0.129 175.530 175.328 0.122 0.000 1.072 198 H CA -1.502 54.596 56.048 0.084 0.000 1.141 198 H CB 0.177 29.983 29.762 0.072 0.000 1.550 198 H HN -0.202 8.047 8.280 0.001 0.032 0.547 199 V N 2.846 122.902 119.914 0.237 0.000 2.585 199 V HA -0.217 nan 4.120 nan 0.000 0.296 199 V C -0.490 175.787 176.094 0.305 0.000 1.035 199 V CA 1.215 63.694 62.300 0.299 0.000 1.084 199 V CB -0.365 31.665 31.823 0.345 0.000 0.953 199 V HN -0.533 7.698 8.190 0.170 0.061 0.483 200 K N 4.482 125.042 120.400 0.266 0.000 2.376 200 K HA 0.186 nan 4.320 nan 0.000 0.257 200 K C -1.558 175.088 176.600 0.076 0.000 0.939 200 K CA -2.166 54.220 56.287 0.166 0.000 0.809 200 K CB 2.009 34.557 32.500 0.080 0.000 1.121 200 K HN 0.095 8.494 8.250 0.249 0.000 0.425 201 H N 3.964 122.834 119.070 -0.334 0.000 3.091 201 H HA -0.095 nan 4.556 nan 0.000 0.289 201 H C 0.067 175.129 175.328 -0.445 0.000 0.995 201 H CA 0.138 55.631 56.048 -0.924 0.000 1.461 201 H CB 0.416 29.442 29.762 -1.227 0.000 1.510 201 H HN 0.307 8.573 8.280 -0.023 0.000 0.546 202 M N 6.961 126.451 119.600 -0.182 0.000 2.117 202 M HA -0.307 nan 4.480 nan 0.000 0.262 202 M C 0.147 176.256 176.300 -0.318 0.000 1.065 202 M CA 1.991 57.171 55.300 -0.201 0.000 1.114 202 M CB 0.584 33.098 32.600 -0.145 0.000 1.361 202 M HN 0.735 8.970 8.290 -0.093 0.000 0.408 203 L N -5.092 115.837 121.223 -0.490 0.000 3.730 203 L HA -0.390 nan 4.340 nan 0.000 0.410 203 L C -1.238 175.482 176.870 -0.250 0.000 1.234 203 L CA 1.225 55.761 54.840 -0.507 0.000 0.911 203 L CB -2.749 38.991 42.059 -0.531 0.000 1.942 203 L HN -0.169 7.812 8.230 -0.415 0.000 0.860 204 L N -4.264 116.855 121.223 -0.173 0.000 2.876 204 L HA 0.513 nan 4.340 nan 0.000 0.227 204 L C -0.231 176.596 176.870 -0.071 0.000 2.036 204 L CA -1.398 53.373 54.840 -0.115 0.000 2.532 204 L CB 1.466 43.458 42.059 -0.112 0.000 2.567 204 L HN -0.384 7.747 8.230 -0.164 0.000 0.601 205 L N -3.225 117.973 121.223 -0.042 0.000 2.598 205 L HA 0.089 nan 4.340 nan 0.000 0.202 205 L C 0.048 176.943 176.870 0.042 0.000 1.190 205 L CA 0.687 55.530 54.840 0.006 0.000 0.869 205 L CB 0.664 42.739 42.059 0.027 0.000 1.529 205 L HN -0.244 7.954 8.230 -0.052 0.000 0.520 206 T N 0.502 115.127 114.554 0.117 0.000 3.504 206 T HA 0.249 nan 4.350 nan 0.000 0.286 206 T C -0.714 174.181 174.700 0.326 0.000 1.530 206 T CA -0.258 61.979 62.100 0.227 0.000 1.652 206 T CB -1.067 67.914 68.868 0.188 0.000 0.895 206 T HN 0.131 8.439 8.240 0.114 0.000 0.674 207 N N 6.720 125.639 118.700 0.365 0.000 3.050 207 N HA 0.264 nan 4.740 nan 0.000 0.289 207 N C 0.623 176.255 175.510 0.202 0.000 1.209 207 N CA -1.009 52.240 53.050 0.332 0.000 1.154 207 N CB -1.432 37.273 38.487 0.363 0.000 1.444 207 N HN 0.304 8.793 8.380 0.360 0.107 0.529 208 T N 3.572 118.122 114.554 -0.007 0.000 2.833 208 T HA -0.217 nan 4.350 nan 0.000 0.269 208 T C 1.728 176.083 174.700 -0.575 0.000 1.054 208 T CA 4.366 66.120 62.100 -0.578 0.000 1.135 208 T CB -0.408 67.984 68.868 -0.793 0.000 0.869 208 T HN 0.002 8.274 8.240 0.132 0.047 0.466 209 F N 1.144 121.002 119.950 -0.154 0.000 2.163 209 F HA -0.244 nan 4.527 nan 0.000 0.297 209 F C 1.803 177.507 175.800 -0.160 0.000 1.094 209 F CA 3.709 61.668 58.000 -0.067 0.000 1.290 209 F CB -0.413 38.632 39.000 0.074 0.000 1.017 209 F HN -0.187 8.631 8.300 0.221 -0.385 0.483 210 G N -1.814 106.997 108.800 0.018 0.000 2.422 210 G HA2 -0.412 nan 3.960 nan 0.000 0.218 210 G HA3 -0.412 nan 3.960 nan 0.000 0.218 210 G C 0.461 174.848 174.900 -0.855 0.000 1.146 210 G CA 1.767 46.709 45.100 -0.263 0.000 0.769 210 G HN 0.037 8.731 8.290 0.157 -0.309 0.547 211 A N 2.267 124.605 122.820 -0.802 0.000 1.858 211 A HA -0.248 nan 4.320 nan 0.000 0.216 211 A C 2.097 179.418 177.584 -0.437 0.000 1.190 211 A CA 2.925 54.513 52.037 -0.748 0.000 0.617 211 A CB -0.624 17.910 19.000 -0.777 0.000 0.827 211 A HN -0.164 7.710 8.150 -0.449 0.008 0.443 212 I N -2.349 117.973 120.570 -0.413 0.000 2.286 212 I HA -0.629 nan 4.170 nan 0.000 0.248 212 I C 2.054 178.109 176.117 -0.103 0.000 1.115 212 I CA 4.193 65.352 61.300 -0.236 0.000 1.392 212 I CB -0.504 37.345 38.000 -0.253 0.000 1.065 212 I HN -0.050 7.853 8.210 -0.513 0.000 0.418 213 N N 0.003 118.641 118.700 -0.103 0.000 2.120 213 N HA -0.331 nan 4.740 nan 0.000 0.188 213 N C 2.256 177.755 175.510 -0.018 0.000 1.024 213 N CA 3.651 56.680 53.050 -0.034 0.000 0.852 213 N CB -0.028 38.450 38.487 -0.014 0.000 1.003 213 N HN -0.522 7.767 8.380 -0.152 0.000 0.424 214 Y N 1.975 122.135 120.300 -0.234 0.000 2.181 214 Y HA -0.414 nan 4.550 nan 0.000 0.288 214 Y C 1.794 177.643 175.900 -0.086 0.000 1.146 214 Y CA 4.027 62.020 58.100 -0.178 0.000 1.164 214 Y CB 0.092 38.365 38.460 -0.310 0.000 0.982 214 Y HN -0.105 8.095 8.280 -0.133 0.000 0.515 215 V N -1.060 118.880 119.914 0.043 0.000 2.343 215 V HA -0.591 nan 4.120 nan 0.000 0.247 215 V C 1.617 177.757 176.094 0.077 0.000 1.051 215 V CA 4.226 66.528 62.300 0.003 0.000 1.036 215 V CB -1.373 30.488 31.823 0.063 0.000 0.654 215 V HN -0.314 7.838 8.190 0.074 0.082 0.451 216 A N -1.921 120.960 122.820 0.102 0.000 1.883 216 A HA -0.313 nan 4.320 nan 0.000 0.217 216 A C 1.602 179.237 177.584 0.085 0.000 1.186 216 A CA 3.596 55.712 52.037 0.132 0.000 0.624 216 A CB -0.393 18.636 19.000 0.048 0.000 0.822 216 A HN -0.195 7.915 8.150 0.054 0.073 0.444 217 T N -7.349 107.201 114.554 -0.006 0.000 3.031 217 T HA 0.113 nan 4.350 nan 0.000 0.254 217 T C 1.877 176.517 174.700 -0.100 0.000 1.060 217 T CA 1.806 63.886 62.100 -0.033 0.000 1.135 217 T CB 0.367 69.217 68.868 -0.031 0.000 0.896 217 T HN -0.366 7.855 8.240 -0.032 0.000 0.472 218 E N -0.555 119.485 120.200 -0.267 0.000 2.364 218 E HA 0.177 nan 4.350 nan 0.000 0.196 218 E C 1.623 178.019 176.600 -0.341 0.000 0.990 218 E CA 0.831 56.991 56.400 -0.400 0.000 0.886 218 E CB 0.505 29.677 29.700 -0.880 0.000 0.866 218 E HN 0.253 8.312 8.360 -0.320 0.109 0.493 219 V N -0.356 119.372 119.914 -0.309 0.000 2.581 219 V HA -0.008 nan 4.120 nan 0.000 0.240 219 V C 1.414 177.423 176.094 -0.142 0.000 1.054 219 V CA 2.574 64.694 62.300 -0.300 0.000 1.076 219 V CB 0.693 32.249 31.823 -0.445 0.000 0.748 219 V HN -0.626 7.397 8.190 -0.278 0.000 0.474 220 F N 0.465 120.453 119.950 0.064 0.000 2.678 220 F HA -0.039 nan 4.527 nan 0.000 0.358 220 F C -0.599 175.238 175.800 0.062 0.000 1.256 220 F CA 0.471 58.557 58.000 0.143 0.000 1.278 220 F CB -2.167 36.875 39.000 0.070 0.000 1.681 220 F HN -0.768 7.595 8.300 0.105 0.000 0.661 221 R N 1.193 121.815 120.500 0.202 0.000 2.628 221 R HA 0.346 nan 4.340 nan 0.000 0.288 221 R C 0.235 176.600 176.300 0.109 0.000 0.980 221 R CA -1.532 54.638 56.100 0.117 0.000 0.891 221 R CB 2.483 32.820 30.300 0.061 0.000 1.188 221 R HN -0.183 8.167 8.270 0.212 0.048 0.450 222 E N 4.828 125.069 120.200 0.068 0.000 2.085 222 E HA -0.420 nan 4.350 nan 0.000 0.194 222 E C 1.918 178.554 176.600 0.060 0.000 0.994 222 E CA 3.520 59.949 56.400 0.049 0.000 0.801 222 E CB -0.256 29.459 29.700 0.026 0.000 0.743 222 E HN 0.754 9.148 8.360 0.056 0.000 0.453 223 E N -1.722 118.511 120.200 0.054 0.000 2.171 223 E HA -0.257 nan 4.350 nan 0.000 0.197 223 E C 1.188 177.831 176.600 0.072 0.000 0.997 223 E CA 2.501 58.932 56.400 0.053 0.000 0.810 223 E CB -0.625 29.100 29.700 0.041 0.000 0.738 223 E HN 0.479 8.861 8.360 0.048 0.007 0.467 224 L N -3.299 117.980 121.223 0.093 0.000 2.629 224 L HA 0.039 nan 4.340 nan 0.000 0.230 224 L C -0.043 176.948 176.870 0.202 0.000 1.151 224 L CA -0.495 54.418 54.840 0.121 0.000 0.924 224 L CB -0.055 42.056 42.059 0.087 0.000 1.137 224 L HN -0.642 7.500 8.230 0.093 0.144 0.457 225 G N -2.523 106.380 108.800 0.172 0.000 2.179 225 G HA2 -0.384 nan 3.960 nan 0.000 0.220 225 G HA3 -0.384 nan 3.960 nan 0.000 0.220 225 G C -0.758 174.194 174.900 0.086 0.000 0.990 225 G CA -0.271 44.937 45.100 0.180 0.000 0.646 225 G HN 0.048 8.210 8.290 0.122 0.201 0.517 226 A N 0.585 123.446 122.820 0.069 0.000 2.440 226 A HA -0.050 nan 4.320 nan 0.000 0.251 226 A C -0.455 177.044 177.584 -0.141 0.000 1.089 226 A CA 0.058 51.982 52.037 -0.189 0.000 0.779 226 A CB 0.814 19.831 19.000 0.029 0.000 1.022 226 A HN -0.392 7.859 8.150 0.168 0.000 0.492 227 R N 3.691 124.055 120.500 -0.228 0.000 2.254 227 R HA 0.253 nan 4.340 nan 0.000 0.318 227 R C -0.694 175.537 176.300 -0.115 0.000 1.031 227 R CA -3.252 52.763 56.100 -0.142 0.000 0.905 227 R CB 0.075 30.280 30.300 -0.159 0.000 1.050 227 R HN 0.175 8.539 8.270 -0.390 -0.328 0.456 228 P HA -0.127 nan 4.420 nan 0.000 0.221 228 P C -0.890 176.369 177.300 -0.070 0.000 1.150 228 P CA 1.936 64.999 63.100 -0.063 0.000 0.800 228 P CB -0.149 31.526 31.700 -0.042 0.000 0.787 229 D N -3.469 116.890 120.400 -0.068 0.000 2.347 229 D HA -0.092 nan 4.640 nan 0.000 0.213 229 D C -0.357 175.901 176.300 -0.070 0.000 0.985 229 D CA -0.197 53.768 54.000 -0.059 0.000 0.879 229 D CB -0.575 40.197 40.800 -0.045 0.000 0.919 229 D HN 0.221 8.524 8.370 -0.069 0.026 0.526 230 A N -0.144 122.610 122.820 -0.109 0.000 2.351 230 A HA 0.073 nan 4.320 nan 0.000 0.257 230 A C 0.078 177.569 177.584 -0.154 0.000 1.087 230 A CA -0.072 51.877 52.037 -0.146 0.000 0.798 230 A CB 0.974 19.840 19.000 -0.223 0.000 1.033 230 A HN -0.745 7.164 8.150 -0.118 0.170 0.488 231 T N 4.106 118.555 114.554 -0.176 0.000 2.761 231 T HA -0.019 nan 4.350 nan 0.000 0.296 231 T C -0.277 174.284 174.700 -0.232 0.000 0.934 231 T CA 0.630 62.621 62.100 -0.182 0.000 1.091 231 T CB 0.215 68.953 68.868 -0.217 0.000 0.896 231 T HN 0.482 8.493 8.240 -0.202 0.108 0.515 232 K N 7.292 127.540 120.400 -0.255 0.000 2.312 232 K HA 0.396 nan 4.320 nan 0.000 0.287 232 K C -1.501 175.003 176.600 -0.161 0.000 1.062 232 K CA 0.418 56.503 56.287 -0.337 0.000 0.934 232 K CB 0.398 32.417 32.500 -0.801 0.000 1.027 232 K HN 0.393 8.492 8.250 -0.252 0.000 0.478 233 V N 5.115 125.062 119.914 0.055 0.000 2.735 233 V HA 0.825 nan 4.120 nan 0.000 0.310 233 V C -2.046 174.196 176.094 0.246 0.000 1.061 233 V CA -1.309 61.061 62.300 0.118 0.000 0.913 233 V CB 3.406 35.288 31.823 0.099 0.000 1.005 233 V HN 0.859 9.164 8.190 0.192 0.000 0.428 234 L N 6.135 127.487 121.223 0.216 0.000 2.381 234 L HA 0.891 nan 4.340 nan 0.000 0.274 234 L C -2.455 174.556 176.870 0.235 0.000 0.988 234 L CA -1.360 53.608 54.840 0.213 0.000 0.824 234 L CB 4.113 46.291 42.059 0.197 0.000 1.263 234 L HN 0.866 9.212 8.230 0.194 0.000 0.410 235 I N 7.155 127.855 120.570 0.217 0.000 2.354 235 I HA 0.442 nan 4.170 nan 0.000 0.286 235 I C -1.345 174.968 176.117 0.326 0.000 1.007 235 I CA -0.738 60.751 61.300 0.314 0.000 1.167 235 I CB 1.219 39.440 38.000 0.368 0.000 1.320 235 I HN 0.957 9.253 8.210 0.145 0.000 0.458 236 I N 8.026 128.759 120.570 0.272 0.000 2.336 236 I HA 0.529 nan 4.170 nan 0.000 0.292 236 I C -1.393 174.874 176.117 0.250 0.000 0.991 236 I CA -0.551 60.893 61.300 0.240 0.000 1.227 236 I CB 1.362 39.423 38.000 0.102 0.000 1.366 236 I HN 0.834 9.205 8.210 0.268 0.000 0.466 237 I N 7.510 128.267 120.570 0.313 0.000 2.433 237 I HA 0.696 nan 4.170 nan 0.000 0.292 237 I C -1.876 174.416 176.117 0.293 0.000 1.001 237 I CA -1.207 60.227 61.300 0.222 0.000 1.119 237 I CB 2.378 40.481 38.000 0.171 0.000 1.289 237 I HN 0.500 8.959 8.210 0.416 0.000 0.438 238 T N 6.101 120.800 114.554 0.242 0.000 2.749 238 T HA 0.419 nan 4.350 nan 0.000 0.310 238 T C -2.032 172.899 174.700 0.384 0.000 1.496 238 T CA -0.475 61.821 62.100 0.327 0.000 1.006 238 T CB 2.738 71.848 68.868 0.402 0.000 1.457 238 T HN 0.438 8.767 8.240 0.148 0.000 0.497 239 D N 0.824 121.480 120.400 0.426 0.000 2.469 239 D HA 0.395 nan 4.640 nan 0.000 0.213 239 D C -0.681 175.779 176.300 0.266 0.000 1.135 239 D CA -1.297 52.972 54.000 0.449 0.000 0.834 239 D CB 1.981 43.014 40.800 0.389 0.000 1.009 239 D HN -0.347 8.449 8.370 0.344 -0.219 0.507 240 G N -1.901 107.094 108.800 0.324 0.000 2.650 240 G HA2 0.104 nan 3.960 nan 0.000 0.310 240 G HA3 0.104 nan 3.960 nan 0.000 0.310 240 G C -2.435 172.644 174.900 0.297 0.000 1.270 240 G CA -0.124 44.962 45.100 -0.025 0.000 0.810 240 G HN -0.944 7.615 8.290 0.449 0.000 0.493 241 E N -0.573 119.651 120.200 0.040 0.000 2.318 241 E HA 0.061 nan 4.350 nan 0.000 0.265 241 E C -0.594 176.154 176.600 0.247 0.000 1.069 241 E CA -0.685 55.881 56.400 0.277 0.000 0.893 241 E CB 0.938 30.785 29.700 0.245 0.000 1.076 241 E HN 0.034 8.131 8.360 -0.438 0.000 0.414 242 A N 2.420 125.449 122.820 0.349 0.000 2.483 242 A HA 0.008 nan 4.320 nan 0.000 0.238 242 A C 0.274 178.022 177.584 0.275 0.000 1.070 242 A CA 0.574 52.805 52.037 0.324 0.000 0.770 242 A CB 0.564 19.838 19.000 0.456 0.000 1.008 242 A HN 0.037 8.461 8.150 0.457 0.000 0.497 243 T N -3.542 111.152 114.554 0.233 0.000 3.060 243 T HA 0.074 nan 4.350 nan 0.000 0.249 243 T C 0.035 174.844 174.700 0.183 0.000 1.079 243 T CA 0.027 62.229 62.100 0.170 0.000 1.013 243 T CB 0.057 68.997 68.868 0.121 0.000 0.975 243 T HN 0.472 8.738 8.240 0.242 0.119 0.518 244 D N 2.370 122.927 120.400 0.262 0.000 2.624 244 D HA 0.242 nan 4.640 nan 0.000 0.257 244 D C -1.153 175.281 176.300 0.222 0.000 1.167 244 D CA -1.678 52.458 54.000 0.227 0.000 1.086 244 D CB 1.711 42.652 40.800 0.235 0.000 1.210 244 D HN -0.460 8.067 8.370 0.332 0.043 0.631 245 S N -2.937 112.748 115.700 -0.024 0.000 2.643 245 S HA 0.080 nan 4.470 nan 0.000 0.270 245 S C -1.068 173.061 174.600 -0.784 0.000 1.166 245 S CA -0.686 57.168 58.200 -0.577 0.000 0.815 245 S CB 2.227 65.253 63.200 -0.289 0.000 1.139 245 S HN 0.001 8.319 8.310 0.013 0.000 0.472 246 G N -0.389 107.771 108.800 -1.066 0.000 2.295 246 G HA2 -0.142 nan 3.960 nan 0.000 0.155 246 G HA3 -0.142 nan 3.960 nan 0.000 0.155 246 G C -2.299 172.340 174.900 -0.436 0.000 1.307 246 G CA 0.009 44.786 45.100 -0.538 0.000 1.140 246 G HN 0.362 7.890 8.290 -1.270 0.000 0.470 247 N N -1.652 117.031 118.700 -0.027 0.000 2.610 247 N HA 0.097 nan 4.740 nan 0.000 0.264 247 N C -0.925 174.781 175.510 0.326 0.000 1.348 247 N CA -0.496 52.676 53.050 0.203 0.000 0.819 247 N CB 2.418 40.955 38.487 0.083 0.000 1.521 247 N HN -0.044 8.349 8.380 0.022 0.000 0.497 248 I N -6.589 114.158 120.570 0.295 0.000 3.569 248 I HA 0.364 nan 4.170 nan 0.000 0.334 248 I C 0.334 176.509 176.117 0.097 0.000 1.570 248 I CA -1.299 60.117 61.300 0.193 0.000 1.082 248 I CB 0.245 38.354 38.000 0.181 0.000 1.323 248 I HN 0.193 8.568 8.210 0.274 0.000 0.489 249 D N 4.522 124.969 120.400 0.079 0.000 2.182 249 D HA -0.296 nan 4.640 nan 0.000 0.201 249 D C 1.803 178.110 176.300 0.012 0.000 0.986 249 D CA 3.865 57.886 54.000 0.035 0.000 0.847 249 D CB -0.943 39.873 40.800 0.026 0.000 0.942 249 D HN 0.307 8.993 8.370 0.095 -0.260 0.467 250 A N -2.113 120.718 122.820 0.019 0.000 2.121 250 A HA -0.068 nan 4.320 nan 0.000 0.218 250 A C 0.428 178.005 177.584 -0.012 0.000 1.154 250 A CA 1.960 53.999 52.037 0.002 0.000 0.679 250 A CB -0.603 18.403 19.000 0.011 0.000 0.795 250 A HN 0.095 8.246 8.150 0.036 0.021 0.458 251 A N -4.184 118.632 122.820 -0.006 0.000 2.503 251 A HA 0.264 nan 4.320 nan 0.000 0.263 251 A C 0.856 178.409 177.584 -0.053 0.000 1.258 251 A CA -0.236 51.787 52.037 -0.025 0.000 0.936 251 A CB 0.448 19.450 19.000 0.004 0.000 1.070 251 A HN -0.293 7.691 8.150 0.012 0.173 0.522 252 K N -0.346 120.025 120.400 -0.050 0.000 2.365 252 K HA -0.253 nan 4.320 nan 0.000 0.199 252 K C 0.854 177.387 176.600 -0.110 0.000 1.045 252 K CA 2.727 58.971 56.287 -0.071 0.000 0.962 252 K CB -0.483 31.986 32.500 -0.050 0.000 0.759 252 K HN -0.463 7.599 8.250 -0.034 0.167 0.469 253 D N -3.091 117.238 120.400 -0.118 0.000 2.224 253 D HA -0.194 nan 4.640 nan 0.000 0.205 253 D C 0.301 176.491 176.300 -0.183 0.000 0.965 253 D CA 0.691 54.606 54.000 -0.141 0.000 0.852 253 D CB -0.688 40.029 40.800 -0.137 0.000 0.947 253 D HN 0.091 8.363 8.370 -0.106 0.034 0.494 254 I N 0.445 120.892 120.570 -0.204 0.000 2.634 254 I HA -0.192 nan 4.170 nan 0.000 0.284 254 I C 0.138 176.143 176.117 -0.186 0.000 1.124 254 I CA 0.292 61.453 61.300 -0.230 0.000 1.417 254 I CB 0.582 38.455 38.000 -0.213 0.000 1.396 254 I HN -0.814 7.260 8.210 -0.178 0.029 0.571 255 I N 6.542 127.014 120.570 -0.163 0.000 2.406 255 I HA -0.062 nan 4.170 nan 0.000 0.293 255 I C -1.201 174.846 176.117 -0.116 0.000 1.101 255 I CA -0.786 60.397 61.300 -0.196 0.000 1.334 255 I CB -2.349 35.614 38.000 -0.061 0.000 1.421 255 I HN 0.553 8.673 8.210 -0.149 0.000 0.513 256 R N 7.404 127.761 120.500 -0.238 0.000 2.265 256 R HA 0.513 nan 4.340 nan 0.000 0.328 256 R C -1.257 175.023 176.300 -0.033 0.000 0.969 256 R CA -1.269 54.789 56.100 -0.069 0.000 0.832 256 R CB 1.258 31.523 30.300 -0.059 0.000 1.139 256 R HN 0.547 8.563 8.270 -0.424 0.000 0.457 257 Y N 4.841 125.258 120.300 0.195 0.000 2.341 257 Y HA 0.655 nan 4.550 nan 0.000 0.337 257 Y C -1.588 174.418 175.900 0.176 0.000 1.014 257 Y CA -0.425 57.833 58.100 0.263 0.000 1.111 257 Y CB 3.083 41.701 38.460 0.263 0.000 1.194 257 Y HN 0.749 9.259 8.280 0.384 0.000 0.462 258 I N 3.185 123.931 120.570 0.294 0.000 2.498 258 I HA 0.706 nan 4.170 nan 0.000 0.290 258 I C -2.287 173.902 176.117 0.119 0.000 1.032 258 I CA -1.877 59.537 61.300 0.190 0.000 1.073 258 I CB 3.860 41.959 38.000 0.164 0.000 1.251 258 I HN 1.006 9.392 8.210 0.293 0.000 0.426 259 I N 8.764 129.373 120.570 0.066 0.000 2.371 259 I HA 0.469 nan 4.170 nan 0.000 0.282 259 I C -1.320 174.736 176.117 -0.101 0.000 1.031 259 I CA -1.409 59.866 61.300 -0.042 0.000 1.180 259 I CB 0.550 38.492 38.000 -0.098 0.000 1.336 259 I HN 0.933 9.203 8.210 0.100 0.000 0.467 260 G N 6.704 115.366 108.800 -0.231 0.000 2.338 260 G HA2 0.671 nan 3.960 nan 0.000 0.298 260 G HA3 0.671 nan 3.960 nan 0.000 0.298 260 G C -2.267 172.565 174.900 -0.114 0.000 1.140 260 G CA -1.444 43.413 45.100 -0.405 0.000 0.860 260 G HN 0.592 8.740 8.290 -0.236 0.000 0.470 261 I N 3.771 124.444 120.570 0.172 0.000 2.608 261 I HA 0.560 nan 4.170 nan 0.000 0.295 261 I C -0.430 175.837 176.117 0.250 0.000 1.049 261 I CA -1.330 59.982 61.300 0.021 0.000 1.063 261 I CB 3.134 40.748 38.000 -0.642 0.000 1.248 261 I HN 0.382 8.806 8.210 0.357 0.000 0.424 262 G N 4.210 113.121 108.800 0.184 0.000 2.610 262 G HA2 -0.206 nan 3.960 nan 0.000 0.304 262 G HA3 -0.206 nan 3.960 nan 0.000 0.304 262 G C 0.230 175.218 174.900 0.145 0.000 1.309 262 G CA -0.349 44.868 45.100 0.196 0.000 0.906 262 G HN 0.376 8.732 8.290 0.110 0.000 0.521 263 K N 1.311 121.772 120.400 0.102 0.000 2.211 263 K HA -0.364 nan 4.320 nan 0.000 0.204 263 K C 1.021 177.622 176.600 0.002 0.000 1.047 263 K CA 2.502 58.822 56.287 0.056 0.000 0.935 263 K CB -0.674 31.859 32.500 0.054 0.000 0.728 263 K HN 0.482 8.805 8.250 0.122 0.000 0.452 264 H N -0.020 118.932 119.070 -0.197 0.000 2.524 264 H HA -0.137 nan 4.556 nan 0.000 0.282 264 H C 0.112 175.155 175.328 -0.474 0.000 1.016 264 H CA 1.929 57.734 56.048 -0.404 0.000 1.270 264 H CB 0.146 29.524 29.762 -0.641 0.000 1.394 264 H HN 0.106 8.349 8.280 -0.005 0.033 0.568 265 F N -3.063 116.851 119.950 -0.061 0.000 2.850 265 F HA 0.303 nan 4.527 nan 0.000 0.306 265 F C 0.143 175.903 175.800 -0.065 0.000 1.162 265 F CA -1.352 56.584 58.000 -0.107 0.000 1.327 265 F CB -0.576 38.416 39.000 -0.013 0.000 0.953 265 F HN -0.542 7.685 8.300 -0.045 0.046 0.507 266 Q N -1.228 118.600 119.800 0.046 0.000 2.083 266 Q HA -0.146 nan 4.340 nan 0.000 0.198 266 Q C 0.906 176.923 176.000 0.028 0.000 0.969 266 Q CA 2.131 57.958 55.803 0.040 0.000 0.838 266 Q CB 0.581 29.330 28.738 0.018 0.000 0.900 266 Q HN -0.218 7.962 8.270 -0.034 0.069 0.436 267 T N -3.500 111.056 114.554 0.003 0.000 2.918 267 T HA 0.219 nan 4.350 nan 0.000 0.283 267 T C 0.884 175.590 174.700 0.009 0.000 1.001 267 T CA -1.817 60.284 62.100 0.002 0.000 1.041 267 T CB 1.951 70.812 68.868 -0.013 0.000 1.028 267 T HN -0.480 7.745 8.240 -0.025 0.000 0.511 268 K N 1.265 121.669 120.400 0.006 0.000 2.097 268 K HA -0.368 nan 4.320 nan 0.000 0.206 268 K C 2.156 178.739 176.600 -0.029 0.000 1.049 268 K CA 3.796 60.084 56.287 0.002 0.000 0.933 268 K CB -0.389 32.116 32.500 0.007 0.000 0.717 268 K HN 0.447 8.701 8.250 0.006 0.000 0.442 269 E N -1.711 118.472 120.200 -0.028 0.000 2.038 269 E HA -0.301 nan 4.350 nan 0.000 0.195 269 E C 2.012 178.586 176.600 -0.043 0.000 1.000 269 E CA 3.404 59.781 56.400 -0.039 0.000 0.803 269 E CB -0.243 29.443 29.700 -0.024 0.000 0.750 269 E HN 0.297 8.637 8.360 -0.017 0.010 0.448 270 S N -0.880 114.794 115.700 -0.042 0.000 2.382 270 S HA -0.325 nan 4.470 nan 0.000 0.228 270 S C 2.333 176.995 174.600 0.104 0.000 1.027 270 S CA 3.094 61.256 58.200 -0.062 0.000 0.991 270 S CB -0.548 62.496 63.200 -0.259 0.000 0.823 270 S HN -0.632 7.652 8.310 -0.044 0.000 0.469 271 Q N 2.217 122.074 119.800 0.094 0.000 2.167 271 Q HA -0.302 nan 4.340 nan 0.000 0.202 271 Q C 3.005 178.932 176.000 -0.122 0.000 0.970 271 Q CA 3.079 58.919 55.803 0.061 0.000 0.855 271 Q CB -0.249 28.514 28.738 0.041 0.000 0.911 271 Q HN -0.226 7.995 8.270 0.043 0.075 0.438 272 E N -1.222 118.803 120.200 -0.292 0.000 2.338 272 E HA -0.228 nan 4.350 nan 0.000 0.197 272 E C 2.250 178.594 176.600 -0.427 0.000 1.007 272 E CA 2.535 58.485 56.400 -0.750 0.000 0.849 272 E CB -0.240 29.150 29.700 -0.515 0.000 0.774 272 E HN 0.043 8.193 8.360 -0.177 0.103 0.506 273 T N -2.417 112.061 114.554 -0.126 0.000 3.007 273 T HA -0.120 nan 4.350 nan 0.000 0.270 273 T C 1.395 176.055 174.700 -0.067 0.000 1.107 273 T CA 3.017 65.098 62.100 -0.032 0.000 1.118 273 T CB -0.604 68.345 68.868 0.136 0.000 0.889 273 T HN -0.438 7.734 8.240 -0.049 0.039 0.506 274 L N 0.284 121.514 121.223 0.012 0.000 2.270 274 L HA -0.136 nan 4.340 nan 0.000 0.210 274 L C 2.083 179.000 176.870 0.079 0.000 1.104 274 L CA 2.375 57.266 54.840 0.086 0.000 0.804 274 L CB -0.430 41.663 42.059 0.058 0.000 0.937 274 L HN -0.478 7.609 8.230 0.001 0.144 0.450 275 H N -0.475 118.541 119.070 -0.090 0.000 2.357 275 H HA -0.346 nan 4.556 nan 0.000 0.296 275 H C 1.969 177.224 175.328 -0.121 0.000 1.108 275 H CA 3.020 59.024 56.048 -0.073 0.000 1.273 275 H CB -0.929 28.802 29.762 -0.053 0.000 1.367 275 H HN -0.409 7.773 8.280 0.100 0.158 0.498 276 K N -0.560 119.764 120.400 -0.126 0.000 2.280 276 K HA -0.254 nan 4.320 nan 0.000 0.202 276 K C 1.329 177.808 176.600 -0.201 0.000 1.047 276 K CA 2.451 58.608 56.287 -0.215 0.000 0.942 276 K CB -0.830 31.484 32.500 -0.310 0.000 0.739 276 K HN -0.147 7.976 8.250 -0.186 0.015 0.457 277 F N -2.921 117.008 119.950 -0.036 0.000 2.754 277 F HA -0.008 nan 4.527 nan 0.000 0.297 277 F C -0.495 175.264 175.800 -0.069 0.000 1.122 277 F CA -0.458 57.486 58.000 -0.094 0.000 1.400 277 F CB 0.345 39.266 39.000 -0.131 0.000 1.117 277 F HN -0.443 7.546 8.300 -0.271 0.148 0.587 278 A N -1.629 121.246 122.820 0.093 0.000 2.299 278 A HA 0.370 nan 4.320 nan 0.000 0.332 278 A C -0.632 176.871 177.584 -0.135 0.000 1.131 278 A CA -1.844 50.196 52.037 0.005 0.000 0.844 278 A CB 2.028 21.064 19.000 0.060 0.000 1.251 278 A HN -0.500 7.516 8.150 0.062 0.171 0.486 279 S N 1.303 116.789 115.700 -0.358 0.000 2.606 279 S HA -0.082 nan 4.470 nan 0.000 0.257 279 S C -1.215 173.153 174.600 -0.388 0.000 1.327 279 S CA 1.041 58.866 58.200 -0.625 0.000 0.984 279 S CB 0.739 63.052 63.200 -1.479 0.000 0.941 279 S HN 0.280 8.354 8.310 -0.392 0.000 0.576 280 K N -0.209 120.011 120.400 -0.300 0.000 2.207 280 K HA 0.482 nan 4.320 nan 0.000 0.255 280 K C -2.326 174.351 176.600 0.128 0.000 0.941 280 K CA -3.005 53.252 56.287 -0.049 0.000 0.825 280 K CB 0.929 33.392 32.500 -0.061 0.000 1.119 280 K HN 0.085 8.108 8.250 -0.378 0.000 0.430 281 P HA 0.239 nan 4.420 nan 0.000 0.278 281 P C -0.458 176.880 177.300 0.062 0.000 1.258 281 P CA -1.046 62.093 63.100 0.065 0.000 0.811 281 P CB 2.234 33.948 31.700 0.023 0.000 1.063 282 A N -0.199 122.542 122.820 -0.132 0.000 2.015 282 A HA -0.295 nan 4.320 nan 0.000 0.219 282 A C 1.752 179.227 177.584 -0.181 0.000 1.163 282 A CA 2.849 54.708 52.037 -0.297 0.000 0.646 282 A CB -0.420 17.966 19.000 -1.024 0.000 0.806 282 A HN 0.613 8.662 8.150 -0.167 0.000 0.448 283 S N -2.558 113.066 115.700 -0.127 0.000 2.440 283 S HA -0.324 nan 4.470 nan 0.000 0.238 283 S C 1.411 175.951 174.600 -0.101 0.000 1.010 283 S CA 2.506 60.657 58.200 -0.083 0.000 0.972 283 S CB -0.638 62.530 63.200 -0.053 0.000 0.774 283 S HN 0.018 8.239 8.310 -0.117 0.019 0.501 284 E N 0.853 120.955 120.200 -0.163 0.000 2.228 284 E HA -0.025 nan 4.350 nan 0.000 0.197 284 E C 1.446 177.776 176.600 -0.450 0.000 0.909 284 E CA 1.597 57.782 56.400 -0.358 0.000 0.911 284 E CB 0.684 30.016 29.700 -0.613 0.000 0.887 284 E HN -0.706 7.541 8.360 -0.111 0.047 0.481 285 F N -1.803 118.078 119.950 -0.115 0.000 2.743 285 F HA 0.015 nan 4.527 nan 0.000 0.297 285 F C -0.408 175.387 175.800 -0.010 0.000 1.131 285 F CA 2.561 60.447 58.000 -0.189 0.000 1.426 285 F CB 0.659 39.424 39.000 -0.392 0.000 1.116 285 F HN -0.683 7.570 8.300 -0.077 0.000 0.583 286 V N -0.395 119.568 119.914 0.082 0.000 2.347 286 V HA 0.272 nan 4.120 nan 0.000 0.280 286 V C -0.894 175.219 176.094 0.032 0.000 1.021 286 V CA -1.208 61.129 62.300 0.061 0.000 0.847 286 V CB -0.320 31.519 31.823 0.026 0.000 0.990 286 V HN -0.316 7.880 8.190 0.011 0.000 0.444 287 K N 7.619 128.038 120.400 0.032 0.000 2.307 287 K HA 0.400 nan 4.320 nan 0.000 0.263 287 K C -1.887 174.671 176.600 -0.071 0.000 0.973 287 K CA -2.436 53.847 56.287 -0.007 0.000 0.846 287 K CB 1.465 33.972 32.500 0.011 0.000 1.100 287 K HN 0.868 9.150 8.250 0.053 0.000 0.438 288 I N 3.661 124.190 120.570 -0.069 0.000 2.330 288 I HA 0.511 nan 4.170 nan 0.000 0.289 288 I C -0.551 175.533 176.117 -0.055 0.000 1.001 288 I CA -1.851 59.398 61.300 -0.085 0.000 1.193 288 I CB -0.386 37.588 38.000 -0.044 0.000 1.345 288 I HN 0.552 8.737 8.210 -0.041 0.000 0.461 289 L N 5.899 127.078 121.223 -0.073 0.000 2.334 289 L HA 0.399 nan 4.340 nan 0.000 0.276 289 L C -0.108 176.745 176.870 -0.028 0.000 1.014 289 L CA -1.293 53.501 54.840 -0.077 0.000 0.815 289 L CB 1.905 43.868 42.059 -0.160 0.000 1.268 289 L HN 0.596 8.772 8.230 -0.090 0.000 0.428 290 D N -0.963 119.433 120.400 -0.006 0.000 2.305 290 D HA -0.093 nan 4.640 nan 0.000 0.206 290 D C -0.884 175.443 176.300 0.045 0.000 0.974 290 D CA 1.306 55.327 54.000 0.034 0.000 0.871 290 D CB 0.302 41.123 40.800 0.035 0.000 0.947 290 D HN 0.169 8.529 8.370 -0.016 0.000 0.516 291 T N -7.198 107.364 114.554 0.014 0.000 2.896 291 T HA 0.238 nan 4.350 nan 0.000 0.297 291 T C 0.418 175.129 174.700 0.018 0.000 1.108 291 T CA -2.134 60.011 62.100 0.074 0.000 1.004 291 T CB 2.973 71.889 68.868 0.079 0.000 1.159 291 T HN -0.908 7.297 8.240 -0.022 0.022 0.499 292 F N 1.088 121.043 119.950 0.008 0.000 2.451 292 F HA -0.182 nan 4.527 nan 0.000 0.299 292 F C 1.772 177.560 175.800 -0.020 0.000 1.101 292 F CA 3.087 61.081 58.000 -0.011 0.000 1.436 292 F CB -0.347 38.652 39.000 -0.002 0.000 1.074 292 F HN 0.488 9.091 8.300 0.504 0.000 0.553 293 E N -0.349 119.932 120.200 0.135 0.000 2.268 293 E HA -0.225 nan 4.350 nan 0.000 0.195 293 E C 1.701 178.302 176.600 0.002 0.000 0.995 293 E CA 3.097 59.536 56.400 0.065 0.000 0.836 293 E CB -0.922 28.807 29.700 0.049 0.000 0.763 293 E HN 0.592 9.017 8.360 0.157 0.029 0.491 294 K N -0.673 119.709 120.400 -0.030 0.000 2.439 294 K HA -0.215 nan 4.320 nan 0.000 0.197 294 K C 1.127 177.657 176.600 -0.117 0.000 1.041 294 K CA 1.790 58.030 56.287 -0.078 0.000 0.970 294 K CB -0.336 32.113 32.500 -0.085 0.000 0.773 294 K HN -0.574 7.505 8.250 -0.019 0.160 0.479 295 L N -1.712 119.450 121.223 -0.101 0.000 2.083 295 L HA -0.345 nan 4.340 nan 0.000 0.209 295 L C 1.116 177.987 176.870 0.002 0.000 1.083 295 L CA 2.448 57.230 54.840 -0.096 0.000 0.752 295 L CB 0.007 42.011 42.059 -0.092 0.000 0.899 295 L HN -0.346 7.665 8.230 -0.064 0.181 0.433 296 K N -1.946 118.391 120.400 -0.105 0.000 2.026 296 K HA -0.255 nan 4.320 nan 0.000 0.208 296 K C 1.462 177.470 176.600 -0.987 0.000 1.048 296 K CA 2.470 58.444 56.287 -0.521 0.000 0.929 296 K CB -0.065 32.335 32.500 -0.168 0.000 0.713 296 K HN -0.836 7.390 8.250 -0.040 0.000 0.439 297 D N -0.948 119.177 120.400 -0.458 0.000 2.713 297 D HA 0.022 nan 4.640 nan 0.000 0.229 297 D C -0.688 175.450 176.300 -0.269 0.000 1.136 297 D CA 1.335 55.125 54.000 -0.350 0.000 1.010 297 D CB -0.927 39.760 40.800 -0.188 0.000 1.084 297 D HN -0.094 8.105 8.370 -0.286 0.000 0.495 298 L N -0.526 120.500 121.223 -0.328 0.000 3.927 298 L HA 0.125 nan 4.340 nan 0.000 0.388 298 L C 0.034 176.997 176.870 0.154 0.000 1.022 298 L CA 1.572 56.378 54.840 -0.057 0.000 1.497 298 L CB 0.964 43.023 42.059 -0.000 0.000 2.031 298 L HN -0.341 7.413 8.230 -0.682 0.068 0.625 299 F N -0.340 119.692 119.950 0.136 0.000 2.154 299 F HA -0.400 nan 4.527 nan 0.000 0.301 299 F C 1.738 177.544 175.800 0.010 0.000 1.087 299 F CA 1.820 59.864 58.000 0.073 0.000 1.274 299 F CB -1.777 37.218 39.000 -0.009 0.000 1.009 299 F HN -0.721 7.292 8.300 -0.478 0.000 0.485 300 T N -2.533 112.110 114.554 0.148 0.000 2.555 300 T HA -0.434 nan 4.350 nan 0.000 0.264 300 T C 1.762 176.490 174.700 0.047 0.000 1.083 300 T CA 3.404 65.547 62.100 0.072 0.000 1.179 300 T CB -0.535 68.347 68.868 0.023 0.000 0.863 300 T HN 0.183 8.452 8.240 0.079 0.019 0.412 301 E N 1.420 121.635 120.200 0.026 0.000 2.068 301 E HA -0.416 nan 4.350 nan 0.000 0.207 301 E C 2.214 178.805 176.600 -0.015 0.000 1.032 301 E CA 2.806 59.209 56.400 0.005 0.000 0.839 301 E CB -0.482 29.212 29.700 -0.009 0.000 0.758 301 E HN -0.064 8.308 8.360 0.020 0.000 0.457 302 L N -1.635 119.550 121.223 -0.063 0.000 1.957 302 L HA -0.490 nan 4.340 nan 0.000 0.228 302 L C 2.146 178.981 176.870 -0.057 0.000 1.086 302 L CA 3.054 57.776 54.840 -0.197 0.000 0.796 302 L CB -0.621 41.331 42.059 -0.179 0.000 0.900 302 L HN -0.788 7.430 8.230 -0.020 0.000 0.439 303 Q N -2.764 117.040 119.800 0.008 0.000 2.234 303 Q HA -0.382 nan 4.340 nan 0.000 0.206 303 Q C 2.248 178.316 176.000 0.114 0.000 0.980 303 Q CA 3.110 58.953 55.803 0.067 0.000 0.869 303 Q CB -0.169 28.570 28.738 0.003 0.000 0.912 303 Q HN -0.412 7.862 8.270 0.008 0.000 0.436 304 K N -1.939 118.510 120.400 0.083 0.000 2.057 304 K HA -0.204 nan 4.320 nan 0.000 0.206 304 K C 2.401 179.074 176.600 0.122 0.000 1.050 304 K CA 2.373 58.715 56.287 0.092 0.000 0.935 304 K CB -0.307 32.229 32.500 0.059 0.000 0.715 304 K HN -0.666 7.586 8.250 0.054 0.031 0.439 305 K N -2.501 117.974 120.400 0.126 0.000 2.361 305 K HA -0.076 nan 4.320 nan 0.000 0.196 305 K C 2.127 178.888 176.600 0.268 0.000 1.039 305 K CA 0.751 57.141 56.287 0.172 0.000 1.001 305 K CB -0.050 32.542 32.500 0.153 0.000 0.795 305 K HN -0.554 7.752 8.250 0.094 0.000 0.495 306 I N -1.341 119.392 120.570 0.272 0.000 2.700 306 I HA -0.355 nan 4.170 nan 0.000 0.261 306 I C 0.010 176.297 176.117 0.284 0.000 1.219 306 I CA 2.426 63.901 61.300 0.291 0.000 1.463 306 I CB 0.400 38.545 38.000 0.241 0.000 1.092 306 I HN -0.463 7.778 8.210 0.207 0.093 0.452 307 Y N -0.263 120.123 120.300 0.142 0.000 2.563 307 Y HA 0.072 nan 4.550 nan 0.000 0.351 307 Y C -1.528 174.414 175.900 0.069 0.000 1.087 307 Y CA -0.671 57.482 58.100 0.087 0.000 1.272 307 Y CB 0.838 39.339 38.460 0.068 0.000 1.095 307 Y HN -0.609 7.828 8.280 0.328 0.040 0.620 308 V N 0.000 120.034 119.914 0.200 0.000 2.409 308 V HA 0.000 nan 4.120 nan 0.000 0.244 308 V CA 0.000 62.348 62.300 0.080 0.000 1.235 308 V CB 0.000 31.875 31.823 0.087 0.000 1.184 308 V HN 0.000 8.349 8.190 0.265 0.000 0.556