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 1rd4_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 VIEG 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 4.299 3.960 0.566 0.000 0.244 128 G C 0.000 174.828 174.900 -0.119 0.000 0.946 128 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 129 N N -0.716 117.902 118.700 -0.137 0.000 2.493 129 N HA 0.596 5.675 4.740 0.566 0.000 0.275 129 N C -0.743 174.598 175.510 -0.281 0.000 1.186 129 N CA -0.117 52.817 53.050 -0.193 0.000 0.978 129 N CB 2.013 40.410 38.487 -0.150 0.000 1.184 129 N HN 0.349 nan 8.380 nan 0.000 0.487 130 V N 1.005 120.667 119.914 -0.420 0.000 2.569 130 V HA 0.204 4.663 4.120 0.566 0.000 0.301 130 V C -0.970 174.893 176.094 -0.386 0.000 1.044 130 V CA -0.907 61.107 62.300 -0.476 0.000 0.874 130 V CB 1.970 33.271 31.823 -0.871 0.000 1.002 130 V HN 0.477 nan 8.190 nan 0.000 0.424 131 D N 4.645 124.908 120.400 -0.228 0.000 2.373 131 D HA 0.462 5.441 4.640 0.566 0.000 0.227 131 D C -0.512 175.885 176.300 0.162 0.000 1.091 131 D CA 0.041 53.943 54.000 -0.164 0.000 0.840 131 D CB 2.373 42.963 40.800 -0.349 0.000 1.060 131 D HN 0.449 nan 8.370 nan 0.000 0.502 132 L N 2.593 123.899 121.223 0.137 0.000 2.313 132 L HA 0.485 5.165 4.340 0.566 0.000 0.283 132 L C -1.203 175.727 176.870 0.099 0.000 1.013 132 L CA -0.669 54.254 54.840 0.138 0.000 0.816 132 L CB 1.491 43.576 42.059 0.043 0.000 1.236 132 L HN 0.000 nan 8.230 nan 0.000 0.419 133 V N 5.049 124.977 119.914 0.024 0.000 2.459 133 V HA 0.395 4.854 4.120 0.566 0.000 0.295 133 V C -0.523 175.483 176.094 -0.146 0.000 1.029 133 V CA -0.322 61.898 62.300 -0.133 0.000 0.874 133 V CB 1.611 33.305 31.823 -0.215 0.000 0.985 133 V HN 0.508 nan 8.190 nan 0.000 0.438 134 F N 5.108 125.103 119.950 0.075 0.000 2.391 134 F HA 0.514 5.216 4.527 0.292 0.000 0.359 134 F C -0.070 175.870 175.800 0.234 0.000 1.122 134 F CA -0.409 57.690 58.000 0.165 0.000 1.120 134 F CB 1.473 40.547 39.000 0.123 0.000 1.142 134 F HN 0.299 nan 8.300 nan 0.000 0.483 135 L N 7.711 129.175 121.223 0.401 0.000 2.335 135 L HA 0.470 5.149 4.340 0.566 0.000 0.268 135 L C -0.937 176.246 176.870 0.522 0.000 1.037 135 L CA -0.695 54.339 54.840 0.323 0.000 0.895 135 L CB -0.400 41.701 42.059 0.069 0.000 1.266 135 L HN 0.375 nan 8.230 nan 0.000 0.439 136 F N 0.760 120.948 119.950 0.395 0.000 2.422 136 F HA 0.549 5.316 4.527 0.400 0.000 0.333 136 F C 0.335 176.284 175.800 0.249 0.000 1.095 136 F CA -0.987 57.221 58.000 0.347 0.000 1.038 136 F CB 0.585 39.683 39.000 0.163 0.000 1.156 136 F HN 0.375 nan 8.300 nan 0.000 0.483 137 D N 1.753 122.238 120.400 0.142 0.000 2.425 137 D HA 0.201 5.181 4.640 0.566 0.000 0.247 137 D C 0.455 176.710 176.300 -0.075 0.000 1.147 137 D CA 0.286 54.032 54.000 -0.423 0.000 0.879 137 D CB 1.644 42.397 40.800 -0.078 0.000 1.179 137 D HN 0.938 nan 8.370 nan 0.000 0.456 138 G N 1.846 110.500 108.800 -0.243 0.000 4.100 138 G HA2 0.105 4.405 3.960 0.566 0.000 0.294 138 G HA3 0.105 4.405 3.960 0.566 0.000 0.294 138 G C 0.388 175.318 174.900 0.049 0.000 1.040 138 G CA -0.063 45.070 45.100 0.055 0.000 0.829 138 G HN 0.505 nan 8.290 nan 0.000 0.505 139 S N 0.023 115.705 115.700 -0.032 0.000 2.580 139 S HA 0.161 4.971 4.470 0.566 0.000 0.266 139 S C 1.888 176.470 174.600 -0.030 0.000 1.354 139 S CA 0.186 58.353 58.200 -0.056 0.000 1.008 139 S CB 0.759 63.920 63.200 -0.065 0.000 0.898 139 S HN 0.394 nan 8.310 nan 0.000 0.555 140 M N 0.914 120.441 119.600 -0.121 0.000 2.460 140 M HA -0.046 4.773 4.480 0.566 0.000 0.263 140 M C 1.876 178.141 176.300 -0.059 0.000 1.071 140 M CA 1.466 56.667 55.300 -0.164 0.000 1.096 140 M CB -1.060 31.456 32.600 -0.142 0.000 1.408 140 M HN 0.748 nan 8.290 nan 0.000 0.463 141 S N 1.615 117.319 115.700 0.007 0.000 2.382 141 S HA 0.026 4.835 4.470 0.566 0.000 0.228 141 S C 0.976 175.643 174.600 0.111 0.000 1.027 141 S CA 0.322 58.566 58.200 0.073 0.000 0.991 141 S CB -1.024 62.235 63.200 0.097 0.000 0.823 141 S HN 0.567 nan 8.310 nan 0.000 0.469 142 L N 2.830 124.143 121.223 0.151 0.000 2.534 142 L HA 0.135 4.814 4.340 0.566 0.000 0.271 142 L C 0.703 177.657 176.870 0.141 0.000 1.178 142 L CA -0.170 54.764 54.840 0.157 0.000 0.907 142 L CB 0.250 42.437 42.059 0.212 0.000 1.164 142 L HN 0.314 nan 8.230 nan 0.000 0.482 143 Q N 4.746 124.549 119.800 0.006 0.000 2.354 143 Q HA 0.126 4.806 4.340 0.566 0.000 0.244 143 Q C -1.463 174.546 176.000 0.015 0.000 0.969 143 Q CA -1.607 54.194 55.803 -0.004 0.000 0.885 143 Q CB 1.008 29.711 28.738 -0.058 0.000 1.241 143 Q HN 0.319 nan 8.270 nan 0.000 0.461 144 P HA -0.239 nan 4.420 nan 0.000 0.215 144 P C 0.815 178.138 177.300 0.038 0.000 1.163 144 P CA 1.893 65.038 63.100 0.076 0.000 0.894 144 P CB 0.115 31.844 31.700 0.049 0.000 0.791 145 D N 0.025 120.409 120.400 -0.025 0.000 2.144 145 D HA -0.208 4.771 4.640 0.566 0.000 0.199 145 D C 1.493 177.709 176.300 -0.141 0.000 0.984 145 D CA 1.470 55.432 54.000 -0.062 0.000 0.834 145 D CB -0.962 39.802 40.800 -0.060 0.000 0.955 145 D HN 0.307 nan 8.370 nan 0.000 0.465 146 E N -0.543 119.497 120.200 -0.267 0.000 2.106 146 E HA -0.110 4.579 4.350 0.566 0.000 0.192 146 E C 1.943 178.335 176.600 -0.346 0.000 0.984 146 E CA 0.593 56.622 56.400 -0.619 0.000 0.806 146 E CB -0.406 28.565 29.700 -1.215 0.000 0.750 146 E HN 0.254 nan 8.360 nan 0.000 0.458 147 F N 2.215 121.967 119.950 -0.331 0.000 2.102 147 F HA -0.213 4.656 4.527 0.571 0.000 0.298 147 F C 2.444 178.130 175.800 -0.189 0.000 1.105 147 F CA 1.621 59.452 58.000 -0.281 0.000 1.239 147 F CB -0.203 38.517 39.000 -0.466 0.000 0.991 147 F HN -0.109 nan 8.300 nan 0.000 0.474 148 Q N 0.739 120.447 119.800 -0.152 0.000 2.135 148 Q HA -0.193 4.486 4.340 0.566 0.000 0.204 148 Q C 2.105 177.976 176.000 -0.215 0.000 0.981 148 Q CA 1.899 57.578 55.803 -0.206 0.000 0.856 148 Q CB -0.246 28.442 28.738 -0.084 0.000 0.902 148 Q HN 0.399 nan 8.270 nan 0.000 0.425 149 K N -0.590 119.722 120.400 -0.146 0.000 2.211 149 K HA -0.039 4.620 4.320 0.566 0.000 0.203 149 K C 1.892 178.456 176.600 -0.060 0.000 1.050 149 K CA 0.996 57.239 56.287 -0.072 0.000 0.945 149 K CB -0.042 32.462 32.500 0.008 0.000 0.732 149 K HN 0.248 nan 8.250 nan 0.000 0.451 150 I N 0.848 121.354 120.570 -0.108 0.000 2.315 150 I HA -0.258 4.251 4.170 0.566 0.000 0.248 150 I C 1.971 177.909 176.117 -0.299 0.000 1.117 150 I CA 1.086 62.322 61.300 -0.106 0.000 1.404 150 I CB -0.114 37.843 38.000 -0.073 0.000 1.071 150 I HN 0.123 nan 8.210 nan 0.000 0.419 151 L N 0.076 121.004 121.223 -0.490 0.000 2.056 151 L HA -0.201 4.478 4.340 0.566 0.000 0.207 151 L C 2.090 178.709 176.870 -0.418 0.000 1.078 151 L CA 1.156 55.651 54.840 -0.575 0.000 0.749 151 L CB -0.689 41.019 42.059 -0.586 0.000 0.901 151 L HN 0.210 nan 8.230 nan 0.000 0.433 152 D N -0.134 120.086 120.400 -0.300 0.000 2.144 152 D HA -0.217 4.762 4.640 0.566 0.000 0.199 152 D C 1.859 177.968 176.300 -0.317 0.000 0.984 152 D CA 1.125 54.964 54.000 -0.269 0.000 0.834 152 D CB -0.203 40.488 40.800 -0.182 0.000 0.955 152 D HN 0.189 nan 8.370 nan 0.000 0.465 153 F N 0.972 120.701 119.950 -0.368 0.000 2.102 153 F HA -0.177 4.655 4.527 0.509 0.000 0.298 153 F C 2.293 177.788 175.800 -0.509 0.000 1.105 153 F CA 1.358 59.122 58.000 -0.392 0.000 1.239 153 F CB -0.342 38.512 39.000 -0.242 0.000 0.991 153 F HN -0.150 nan 8.300 nan 0.000 0.474 154 M N 0.358 119.558 119.600 -0.665 0.000 2.080 154 M HA -0.257 4.562 4.480 0.566 0.000 0.260 154 M C 2.118 177.840 176.300 -0.963 0.000 1.068 154 M CA 2.026 56.642 55.300 -1.139 0.000 1.109 154 M CB -0.470 31.394 32.600 -1.227 0.000 1.342 154 M HN 0.039 nan 8.290 nan 0.000 0.405 155 K N 0.044 120.036 120.400 -0.680 0.000 2.026 155 K HA -0.164 4.495 4.320 0.566 0.000 0.208 155 K C 1.636 177.916 176.600 -0.533 0.000 1.048 155 K CA 1.394 57.369 56.287 -0.520 0.000 0.929 155 K CB -0.335 31.933 32.500 -0.386 0.000 0.713 155 K HN 0.338 nan 8.250 nan 0.000 0.439 156 D N 0.599 120.598 120.400 -0.667 0.000 2.144 156 D HA -0.128 4.851 4.640 0.566 0.000 0.199 156 D C 2.011 177.894 176.300 -0.695 0.000 0.984 156 D CA 1.012 54.538 54.000 -0.789 0.000 0.834 156 D CB -0.095 39.901 40.800 -1.340 0.000 0.955 156 D HN -0.044 nan 8.370 nan 0.000 0.465 157 V N 1.079 120.528 119.914 -0.774 0.000 2.295 157 V HA -0.257 4.202 4.120 0.566 0.000 0.246 157 V C 2.595 178.515 176.094 -0.290 0.000 1.049 157 V CA 1.397 63.471 62.300 -0.378 0.000 1.024 157 V CB -0.409 31.203 31.823 -0.352 0.000 0.648 157 V HN 0.177 nan 8.190 nan 0.000 0.447 158 M N -0.584 118.711 119.600 -0.508 0.000 2.086 158 M HA -0.204 4.615 4.480 0.566 0.000 0.261 158 M C 2.318 178.473 176.300 -0.242 0.000 1.067 158 M CA 1.937 56.843 55.300 -0.657 0.000 1.116 158 M CB -0.480 31.675 32.600 -0.741 0.000 1.348 158 M HN 0.237 nan 8.290 nan 0.000 0.407 159 K N 0.030 120.309 120.400 -0.202 0.000 2.032 159 K HA -0.223 4.436 4.320 0.566 0.000 0.209 159 K C 2.037 178.632 176.600 -0.008 0.000 1.048 159 K CA 1.388 57.625 56.287 -0.084 0.000 0.927 159 K CB -0.315 32.117 32.500 -0.113 0.000 0.712 159 K HN 0.037 nan 8.250 nan 0.000 0.441 160 K N 1.480 121.889 120.400 0.014 0.000 2.097 160 K HA -0.055 4.604 4.320 0.566 0.000 0.206 160 K C 1.376 178.001 176.600 0.042 0.000 1.049 160 K CA 1.157 57.482 56.287 0.063 0.000 0.933 160 K CB 0.027 32.617 32.500 0.150 0.000 0.717 160 K HN 0.078 nan 8.250 nan 0.000 0.442 161 L N 1.410 122.659 121.223 0.044 0.000 2.728 161 L HA 0.185 4.864 4.340 0.566 0.000 0.235 161 L C 0.139 177.145 176.870 0.227 0.000 1.197 161 L CA -0.438 54.446 54.840 0.073 0.000 0.992 161 L CB -0.136 41.906 42.059 -0.028 0.000 1.263 161 L HN 0.112 nan 8.230 nan 0.000 0.484 162 S N -1.221 114.600 115.700 0.201 0.000 2.593 162 S HA 0.145 4.954 4.470 0.566 0.000 0.269 162 S C 0.716 175.439 174.600 0.204 0.000 1.334 162 S CA -0.197 58.161 58.200 0.264 0.000 1.015 162 S CB 0.690 63.987 63.200 0.162 0.000 0.912 162 S HN 0.575 nan 8.310 nan 0.000 0.541 163 N N -0.800 118.025 118.700 0.209 0.000 2.741 163 N HA -0.199 4.880 4.740 0.566 0.000 0.251 163 N C 0.128 175.732 175.510 0.156 0.000 1.112 163 N CA 1.075 54.212 53.050 0.145 0.000 0.750 163 N CB -1.885 36.657 38.487 0.092 0.000 1.119 163 N HN 1.010 nan 8.380 nan 0.000 0.561 164 T N -5.167 109.519 114.554 0.219 0.000 2.819 164 T HA 0.494 5.183 4.350 0.566 0.000 0.271 164 T C 0.945 175.773 174.700 0.214 0.000 0.986 164 T CA -0.346 61.887 62.100 0.222 0.000 0.989 164 T CB 1.343 70.389 68.868 0.297 0.000 1.396 164 T HN -0.083 nan 8.240 nan 0.000 0.597 165 S N -0.275 115.536 115.700 0.185 0.000 2.671 165 S HA 0.230 5.040 4.470 0.566 0.000 0.220 165 S C -0.526 174.050 174.600 -0.040 0.000 0.951 165 S CA -0.314 57.918 58.200 0.053 0.000 0.932 165 S CB -0.808 62.379 63.200 -0.023 0.000 0.777 165 S HN 0.524 nan 8.310 nan 0.000 0.508 166 Y N 2.220 122.488 120.300 -0.052 0.000 2.301 166 Y HA 0.473 5.357 4.550 0.556 0.000 0.325 166 Y C 0.826 176.520 175.900 -0.344 0.000 1.203 166 Y CA -0.477 57.460 58.100 -0.271 0.000 1.255 166 Y CB 0.611 38.834 38.460 -0.395 0.000 1.232 166 Y HN 0.083 nan 8.280 nan 0.000 0.501 167 Q N 2.240 121.780 119.800 -0.432 0.000 2.389 167 Q HA 0.531 5.211 4.340 0.566 0.000 0.277 167 Q C -1.731 173.984 176.000 -0.476 0.000 1.082 167 Q CA -0.795 54.842 55.803 -0.276 0.000 0.810 167 Q CB 2.612 31.382 28.738 0.052 0.000 1.374 167 Q HN 0.556 nan 8.270 nan 0.000 0.422 168 F N 0.121 119.993 119.950 -0.131 0.000 2.631 168 F HA 0.892 5.742 4.527 0.539 0.000 0.328 168 F C -0.212 175.551 175.800 -0.060 0.000 1.067 168 F CA -0.951 57.058 58.000 0.015 0.000 0.969 168 F CB 1.985 40.969 39.000 -0.027 0.000 1.332 168 F HN 0.563 nan 8.300 nan 0.000 0.490 169 A N 0.613 123.309 122.820 -0.208 0.000 2.566 169 A HA 0.872 5.531 4.320 0.566 0.000 0.297 169 A C -1.871 175.292 177.584 -0.701 0.000 1.059 169 A CA -0.530 50.997 52.037 -0.851 0.000 0.691 169 A CB 1.207 19.378 19.000 -1.382 0.000 1.282 169 A HN 1.250 nan 8.150 nan 0.000 0.401 170 A N 0.958 123.145 122.820 -1.055 0.000 2.371 170 A HA 0.777 5.437 4.320 0.566 0.000 0.311 170 A C -1.107 176.430 177.584 -0.077 0.000 1.068 170 A CA -0.540 51.308 52.037 -0.316 0.000 0.744 170 A CB 1.448 20.319 19.000 -0.216 0.000 1.239 170 A HN 1.529 nan 8.150 nan 0.000 0.435 171 V N 2.594 122.590 119.914 0.137 0.000 2.577 171 V HA 0.424 4.883 4.120 0.566 0.000 0.303 171 V C -0.122 175.848 176.094 -0.207 0.000 1.042 171 V CA -0.500 61.829 62.300 0.047 0.000 0.872 171 V CB 1.600 33.465 31.823 0.070 0.000 0.998 171 V HN 1.019 nan 8.190 nan 0.000 0.423 172 Q N 4.519 124.065 119.800 -0.424 0.000 2.241 172 Q HA 0.688 5.367 4.340 0.566 0.000 0.254 172 Q C -1.408 174.498 176.000 -0.156 0.000 0.917 172 Q CA -0.511 54.783 55.803 -0.848 0.000 0.919 172 Q CB 1.614 29.952 28.738 -0.667 0.000 1.237 172 Q HN 0.728 nan 8.270 nan 0.000 0.434 173 F N 1.176 120.979 119.950 -0.245 0.000 2.576 173 F HA 0.802 5.632 4.527 0.505 0.000 0.313 173 F C -0.844 174.945 175.800 -0.019 0.000 1.078 173 F CA -0.578 57.409 58.000 -0.022 0.000 0.921 173 F CB 1.802 40.880 39.000 0.129 0.000 1.232 173 F HN 0.541 nan 8.300 nan 0.000 0.459 174 S N 0.800 116.452 115.700 -0.080 0.000 4.340 174 S HA 0.178 4.988 4.470 0.566 0.000 0.177 174 S C 0.891 175.461 174.600 -0.050 0.000 1.243 174 S CA 0.287 58.392 58.200 -0.158 0.000 1.127 174 S CB 0.545 63.644 63.200 -0.169 0.000 2.035 174 S HN 0.727 nan 8.310 nan 0.000 0.741 175 T N 1.747 116.224 114.554 -0.127 0.000 2.851 175 T HA 0.214 4.903 4.350 0.566 0.000 0.262 175 T C 1.035 175.540 174.700 -0.324 0.000 1.043 175 T CA 1.233 63.252 62.100 -0.135 0.000 1.140 175 T CB -0.049 68.744 68.868 -0.124 0.000 0.872 175 T HN 0.303 nan 8.240 nan 0.000 0.446 176 S N -1.002 114.418 115.700 -0.467 0.000 2.753 176 S HA 0.696 5.505 4.470 0.566 0.000 0.302 176 S C -1.714 172.272 174.600 -1.024 0.000 1.104 176 S CA -0.914 56.726 58.200 -0.933 0.000 0.968 176 S CB 0.536 63.413 63.200 -0.538 0.000 1.278 176 S HN 0.313 nan 8.310 nan 0.000 0.549 177 Y N 0.227 120.375 120.300 -0.254 0.000 2.576 177 Y HA 0.717 5.604 4.550 0.562 0.000 0.346 177 Y C -0.250 175.451 175.900 -0.330 0.000 1.018 177 Y CA -1.010 56.888 58.100 -0.337 0.000 1.050 177 Y CB 1.490 39.559 38.460 -0.651 0.000 1.280 177 Y HN 0.574 nan 8.280 nan 0.000 0.474 178 K N 0.454 120.838 120.400 -0.028 0.000 2.571 178 K HA 0.346 5.005 4.320 0.566 0.000 0.252 178 K C -1.708 174.962 176.600 0.117 0.000 0.956 178 K CA -0.490 55.822 56.287 0.041 0.000 0.822 178 K CB 1.693 34.208 32.500 0.024 0.000 1.286 178 K HN 0.786 nan 8.250 nan 0.000 0.439 179 T N 4.211 118.873 114.554 0.181 0.000 2.776 179 T HA 0.052 4.741 4.350 0.566 0.000 0.292 179 T C 1.021 175.781 174.700 0.100 0.000 0.921 179 T CA -0.383 61.784 62.100 0.112 0.000 1.038 179 T CB 0.834 69.753 68.868 0.085 0.000 0.910 179 T HN 0.486 nan 8.240 nan 0.000 0.536 180 E N 2.300 122.565 120.200 0.110 0.000 2.110 180 E HA -0.032 4.657 4.350 0.566 0.000 0.193 180 E C 0.423 177.200 176.600 0.295 0.000 0.988 180 E CA 1.104 57.635 56.400 0.218 0.000 0.804 180 E CB -0.005 29.890 29.700 0.325 0.000 0.745 180 E HN 0.824 nan 8.360 nan 0.000 0.458 181 F N -0.460 119.553 119.950 0.105 0.000 2.708 181 F HA 0.357 5.243 4.527 0.597 0.000 0.309 181 F C -1.447 174.349 175.800 -0.007 0.000 1.120 181 F CA -1.596 56.448 58.000 0.073 0.000 0.978 181 F CB 0.973 40.032 39.000 0.097 0.000 1.283 181 F HN -0.266 nan 8.300 nan 0.000 0.439 182 D N 1.944 122.434 120.400 0.150 0.000 2.569 182 D HA 0.386 5.365 4.640 0.566 0.000 0.266 182 D C 0.630 176.983 176.300 0.089 0.000 1.164 182 D CA -0.727 53.208 54.000 -0.109 0.000 1.071 182 D CB 0.416 41.174 40.800 -0.070 0.000 1.183 182 D HN 0.456 nan 8.370 nan 0.000 0.613 183 F N -0.231 119.824 119.950 0.175 0.000 2.120 183 F HA -0.185 4.685 4.527 0.572 0.000 0.300 183 F C 2.684 178.640 175.800 0.260 0.000 1.095 183 F CA 1.450 59.584 58.000 0.224 0.000 1.249 183 F CB -0.457 38.603 39.000 0.101 0.000 0.995 183 F HN 0.190 nan 8.300 nan 0.000 0.480 184 S N -0.304 115.610 115.700 0.356 0.000 2.382 184 S HA -0.189 4.620 4.470 0.566 0.000 0.228 184 S C 1.653 176.388 174.600 0.224 0.000 1.027 184 S CA 1.439 59.787 58.200 0.247 0.000 0.991 184 S CB -0.353 62.953 63.200 0.176 0.000 0.823 184 S HN 0.361 nan 8.310 nan 0.000 0.469 185 D N -0.119 120.433 120.400 0.254 0.000 2.117 185 D HA -0.095 4.885 4.640 0.566 0.000 0.198 185 D C 1.637 178.045 176.300 0.181 0.000 0.982 185 D CA 0.943 55.068 54.000 0.208 0.000 0.828 185 D CB -0.322 40.635 40.800 0.261 0.000 0.967 185 D HN 0.474 nan 8.370 nan 0.000 0.464 186 Y N 1.984 122.393 120.300 0.181 0.000 2.145 186 Y HA -0.227 4.673 4.550 0.582 0.000 0.286 186 Y C 2.256 178.230 175.900 0.125 0.000 1.145 186 Y CA 1.106 59.285 58.100 0.131 0.000 1.148 186 Y CB -0.422 38.250 38.460 0.354 0.000 0.981 186 Y HN -0.231 nan 8.280 nan 0.000 0.507 187 V N 0.967 120.989 119.914 0.180 0.000 2.332 187 V HA -0.330 4.129 4.120 0.566 0.000 0.248 187 V C 2.438 178.508 176.094 -0.041 0.000 1.055 187 V CA 2.449 64.779 62.300 0.051 0.000 1.038 187 V CB -0.704 31.208 31.823 0.150 0.000 0.651 187 V HN 0.357 nan 8.190 nan 0.000 0.450 188 K N -0.657 119.744 120.400 0.001 0.000 2.167 188 K HA -0.131 4.528 4.320 0.566 0.000 0.203 188 K C 2.325 178.888 176.600 -0.062 0.000 1.052 188 K CA 1.186 57.464 56.287 -0.016 0.000 0.956 188 K CB 0.147 32.660 32.500 0.020 0.000 0.735 188 K HN 0.219 nan 8.250 nan 0.000 0.451 189 R N -0.240 120.198 120.500 -0.103 0.000 2.142 189 R HA 0.071 4.750 4.340 0.566 0.000 0.204 189 R C 0.553 176.721 176.300 -0.219 0.000 1.059 189 R CA 1.165 57.187 56.100 -0.131 0.000 1.055 189 R CB 0.370 30.602 30.300 -0.113 0.000 0.976 189 R HN 0.031 nan 8.270 nan 0.000 0.483 190 K N -0.813 119.354 120.400 -0.389 0.000 6.796 190 K HA -0.249 4.410 4.320 0.566 0.000 0.469 190 K C -0.156 176.270 176.600 -0.289 0.000 0.368 190 K CA 1.854 57.797 56.287 -0.572 0.000 1.945 190 K CB -1.788 30.479 32.500 -0.387 0.000 0.693 190 K HN 0.294 nan 8.250 nan 0.000 0.773 191 D N 1.851 122.134 120.400 -0.195 0.000 2.536 191 D HA 0.009 4.988 4.640 0.566 0.000 0.260 191 D C -1.615 174.582 176.300 -0.172 0.000 1.270 191 D CA -1.138 52.775 54.000 -0.146 0.000 0.934 191 D CB 0.796 41.522 40.800 -0.124 0.000 1.129 191 D HN 0.055 nan 8.370 nan 0.000 0.533 192 P HA -0.108 nan 4.420 nan 0.000 0.215 192 P C 0.672 177.840 177.300 -0.220 0.000 1.153 192 P CA 1.060 64.040 63.100 -0.199 0.000 0.853 192 P CB 0.258 31.842 31.700 -0.193 0.000 0.788 193 D N -0.882 119.406 120.400 -0.186 0.000 2.144 193 D HA -0.134 4.845 4.640 0.566 0.000 0.199 193 D C 1.982 178.170 176.300 -0.186 0.000 0.984 193 D CA 1.470 55.363 54.000 -0.178 0.000 0.834 193 D CB -0.519 40.194 40.800 -0.145 0.000 0.955 193 D HN 0.073 nan 8.370 nan 0.000 0.465 194 A N -0.016 122.698 122.820 -0.177 0.000 1.970 194 A HA -0.007 4.652 4.320 0.566 0.000 0.216 194 A C 2.055 179.523 177.584 -0.193 0.000 1.170 194 A CA 0.567 52.502 52.037 -0.170 0.000 0.645 194 A CB -0.507 18.424 19.000 -0.114 0.000 0.816 194 A HN 0.176 nan 8.150 nan 0.000 0.447 195 L N -0.989 120.082 121.223 -0.253 0.000 2.201 195 L HA -0.008 4.671 4.340 0.566 0.000 0.212 195 L C 1.008 177.822 176.870 -0.093 0.000 1.105 195 L CA 0.739 55.382 54.840 -0.329 0.000 0.775 195 L CB -0.206 41.267 42.059 -0.978 0.000 0.913 195 L HN 0.290 nan 8.230 nan 0.000 0.440 196 L N -0.455 120.697 121.223 -0.119 0.000 3.094 196 L HA 0.139 4.818 4.340 0.566 0.000 0.254 196 L C 1.250 178.036 176.870 -0.140 0.000 1.298 196 L CA -0.208 54.605 54.840 -0.045 0.000 1.050 196 L CB 0.326 42.329 42.059 -0.093 0.000 1.420 196 L HN -0.051 nan 8.230 nan 0.000 0.548 197 K N -0.258 119.973 120.400 -0.282 0.000 2.334 197 K HA 0.080 4.739 4.320 0.566 0.000 0.195 197 K C 1.165 177.520 176.600 -0.408 0.000 1.045 197 K CA 0.959 57.000 56.287 -0.410 0.000 1.004 197 K CB 0.288 32.439 32.500 -0.582 0.000 0.837 197 K HN 0.267 nan 8.250 nan 0.000 0.510 198 H N 0.020 119.131 119.070 0.068 0.000 2.524 198 H HA 0.261 5.157 4.556 0.566 0.000 0.297 198 H C -0.644 174.760 175.328 0.126 0.000 1.115 198 H CA -0.407 55.691 56.048 0.085 0.000 1.027 198 H CB -0.210 29.596 29.762 0.074 0.000 1.591 198 H HN -0.184 nan 8.280 nan 0.000 0.543 199 V N 1.873 121.906 119.914 0.200 0.000 2.461 199 V HA 0.121 4.580 4.120 0.566 0.000 0.275 199 V C 0.423 176.693 176.094 0.292 0.000 1.047 199 V CA -0.396 62.068 62.300 0.274 0.000 0.955 199 V CB 1.221 33.228 31.823 0.307 0.000 0.988 199 V HN 0.250 nan 8.190 nan 0.000 0.471 200 K N 3.427 123.981 120.400 0.256 0.000 2.265 200 K HA 0.359 5.018 4.320 0.566 0.000 0.267 200 K C -0.118 176.575 176.600 0.154 0.000 0.994 200 K CA -0.555 55.841 56.287 0.181 0.000 0.860 200 K CB 1.116 33.677 32.500 0.102 0.000 1.099 200 K HN 0.789 nan 8.250 nan 0.000 0.448 201 H N 4.260 123.244 119.070 -0.144 0.000 3.138 201 H HA -0.024 4.875 4.556 0.571 0.000 0.275 201 H C 0.828 175.958 175.328 -0.330 0.000 0.997 201 H CA -0.191 55.501 56.048 -0.594 0.000 1.460 201 H CB 0.573 29.731 29.762 -1.007 0.000 1.524 201 H HN 0.603 nan 8.280 nan 0.000 0.532 202 M N 4.601 124.142 119.600 -0.097 0.000 2.213 202 M HA -0.155 4.664 4.480 0.566 0.000 0.263 202 M C 1.166 177.297 176.300 -0.281 0.000 1.062 202 M CA 1.029 56.234 55.300 -0.157 0.000 1.105 202 M CB 0.061 32.591 32.600 -0.117 0.000 1.385 202 M HN 0.745 nan 8.290 nan 0.000 0.417 203 L N 0.262 121.198 121.223 -0.478 0.000 3.717 203 L HA -0.275 4.405 4.340 0.566 0.000 0.414 203 L C -0.029 176.683 176.870 -0.263 0.000 1.228 203 L CA -0.117 54.417 54.840 -0.509 0.000 0.918 203 L CB -2.003 39.742 42.059 -0.524 0.000 1.865 203 L HN 0.328 nan 8.230 nan 0.000 0.922 204 L N -1.884 119.221 121.223 -0.196 0.000 2.808 204 L HA 0.536 5.216 4.340 0.566 0.000 0.222 204 L C 0.902 177.707 176.870 -0.109 0.000 2.023 204 L CA -1.037 53.720 54.840 -0.139 0.000 2.647 204 L CB 0.162 42.143 42.059 -0.130 0.000 2.689 204 L HN -0.040 nan 8.230 nan 0.000 0.616 205 L N -0.771 120.402 121.223 -0.082 0.000 2.855 205 L HA 0.346 5.025 4.340 0.566 0.000 0.204 205 L C -0.251 176.601 176.870 -0.031 0.000 1.206 205 L CA -0.223 54.589 54.840 -0.046 0.000 0.942 205 L CB 0.439 42.488 42.059 -0.017 0.000 1.832 205 L HN 0.451 nan 8.230 nan 0.000 0.522 206 T N 0.340 114.919 114.554 0.042 0.000 3.410 206 T HA 0.213 4.903 4.350 0.566 0.000 0.328 206 T C -0.296 174.576 174.700 0.287 0.000 1.567 206 T CA -0.485 61.694 62.100 0.131 0.000 1.626 206 T CB -0.370 68.560 68.868 0.104 0.000 0.939 206 T HN 0.295 nan 8.240 nan 0.000 0.656 207 N N 1.963 120.862 118.700 0.331 0.000 3.050 207 N HA 0.087 5.166 4.740 0.566 0.000 0.289 207 N C 1.336 177.054 175.510 0.347 0.000 1.209 207 N CA -0.031 53.224 53.050 0.342 0.000 1.154 207 N CB 0.756 39.422 38.487 0.299 0.000 1.444 207 N HN 0.366 nan 8.380 nan 0.000 0.529 208 T N 0.021 114.697 114.554 0.203 0.000 2.665 208 T HA -0.138 4.551 4.350 0.566 0.000 0.268 208 T C 1.522 175.960 174.700 -0.437 0.000 1.035 208 T CA 1.260 63.160 62.100 -0.332 0.000 1.151 208 T CB -0.253 68.270 68.868 -0.575 0.000 0.862 208 T HN 0.337 nan 8.240 nan 0.000 0.438 209 F N 1.458 121.341 119.950 -0.111 0.000 2.046 209 F HA -0.034 4.841 4.527 0.580 0.000 0.297 209 F C 2.810 178.566 175.800 -0.073 0.000 1.123 209 F CA 1.441 59.441 58.000 0.002 0.000 1.199 209 F CB -1.019 38.070 39.000 0.149 0.000 0.972 209 F HN 0.245 nan 8.300 nan 0.000 0.474 210 G N -0.878 108.037 108.800 0.192 0.000 2.432 210 G HA2 -0.188 4.112 3.960 0.566 0.000 0.219 210 G HA3 -0.188 4.112 3.960 0.566 0.000 0.219 210 G C 1.805 176.397 174.900 -0.514 0.000 1.135 210 G CA 0.811 45.938 45.100 0.045 0.000 0.767 210 G HN 0.495 nan 8.290 nan 0.000 0.550 211 A N 0.847 123.318 122.820 -0.582 0.000 1.873 211 A HA 0.061 4.720 4.320 0.566 0.000 0.215 211 A C 2.386 179.668 177.584 -0.504 0.000 1.186 211 A CA 1.242 52.767 52.037 -0.854 0.000 0.616 211 A CB -0.343 18.241 19.000 -0.692 0.000 0.823 211 A HN 0.363 nan 8.150 nan 0.000 0.442 212 I N -0.127 120.197 120.570 -0.411 0.000 2.179 212 I HA -0.307 4.202 4.170 0.566 0.000 0.242 212 I C 2.267 178.306 176.117 -0.129 0.000 1.088 212 I CA 1.793 62.943 61.300 -0.250 0.000 1.357 212 I CB -0.604 37.251 38.000 -0.242 0.000 1.051 212 I HN 0.416 nan 8.210 nan 0.000 0.409 213 N N -0.151 118.487 118.700 -0.104 0.000 2.104 213 N HA -0.273 4.807 4.740 0.566 0.000 0.190 213 N C 1.914 177.399 175.510 -0.042 0.000 1.024 213 N CA 1.298 54.328 53.050 -0.034 0.000 0.853 213 N CB -0.272 38.224 38.487 0.014 0.000 1.008 213 N HN 0.311 nan 8.380 nan 0.000 0.424 214 Y N 1.238 121.380 120.300 -0.262 0.000 2.181 214 Y HA -0.176 4.703 4.550 0.549 0.000 0.288 214 Y C 2.007 177.831 175.900 -0.126 0.000 1.146 214 Y CA 1.051 59.014 58.100 -0.228 0.000 1.164 214 Y CB -0.356 37.818 38.460 -0.476 0.000 0.982 214 Y HN -0.149 nan 8.280 nan 0.000 0.515 215 V N 0.158 120.013 119.914 -0.099 0.000 2.358 215 V HA -0.295 4.164 4.120 0.566 0.000 0.246 215 V C 2.589 178.706 176.094 0.038 0.000 1.047 215 V CA 1.844 64.094 62.300 -0.083 0.000 1.035 215 V CB -1.449 30.371 31.823 -0.005 0.000 0.658 215 V HN 0.541 nan 8.190 nan 0.000 0.452 216 A N 0.111 122.975 122.820 0.072 0.000 2.119 216 A HA -0.114 4.546 4.320 0.566 0.000 0.217 216 A C 2.248 179.868 177.584 0.060 0.000 1.153 216 A CA 1.958 54.071 52.037 0.126 0.000 0.692 216 A CB -0.459 18.565 19.000 0.041 0.000 0.799 216 A HN 0.641 nan 8.150 nan 0.000 0.458 217 T N -5.253 109.284 114.554 -0.028 0.000 3.003 217 T HA 0.223 4.912 4.350 0.566 0.000 0.261 217 T C 0.755 175.386 174.700 -0.115 0.000 1.003 217 T CA 0.416 62.490 62.100 -0.044 0.000 0.917 217 T CB 0.312 69.162 68.868 -0.029 0.000 1.084 217 T HN 0.254 nan 8.240 nan 0.000 0.522 218 E N 0.416 120.456 120.200 -0.266 0.000 2.606 218 E HA 0.311 5.001 4.350 0.566 0.000 0.224 218 E C 1.273 177.671 176.600 -0.337 0.000 0.930 218 E CA 0.216 56.385 56.400 -0.384 0.000 1.125 218 E CB 1.300 30.499 29.700 -0.835 0.000 1.123 218 E HN 0.410 nan 8.360 nan 0.000 0.522 219 V N -0.393 119.363 119.914 -0.263 0.000 2.948 219 V HA 0.169 4.629 4.120 0.566 0.000 0.234 219 V C 0.667 176.710 176.094 -0.085 0.000 1.205 219 V CA 0.259 62.413 62.300 -0.243 0.000 1.234 219 V CB -0.011 31.585 31.823 -0.378 0.000 1.020 219 V HN 0.033 nan 8.190 nan 0.000 0.491 220 F N 3.427 123.420 119.950 0.071 0.000 2.685 220 F HA 0.365 5.227 4.527 0.558 0.000 0.349 220 F C 0.799 176.631 175.800 0.054 0.000 1.294 220 F CA 0.376 58.454 58.000 0.129 0.000 1.201 220 F CB -0.446 38.584 39.000 0.050 0.000 1.615 220 F HN 0.058 nan 8.300 nan 0.000 0.674 221 R N 1.095 121.715 120.500 0.201 0.000 2.651 221 R HA 0.208 4.887 4.340 0.566 0.000 0.278 221 R C 0.676 177.038 176.300 0.103 0.000 1.010 221 R CA -0.874 55.296 56.100 0.116 0.000 0.896 221 R CB 1.670 32.011 30.300 0.069 0.000 1.211 221 R HN 0.362 nan 8.270 nan 0.000 0.456 222 E N 1.362 121.601 120.200 0.064 0.000 2.118 222 E HA -0.233 4.456 4.350 0.566 0.000 0.195 222 E C 0.617 177.255 176.600 0.064 0.000 0.992 222 E CA 1.569 57.999 56.400 0.050 0.000 0.804 222 E CB 0.223 29.940 29.700 0.028 0.000 0.741 222 E HN 0.491 nan 8.360 nan 0.000 0.458 223 E N 0.292 120.528 120.200 0.060 0.000 2.267 223 E HA -0.131 4.558 4.350 0.566 0.000 0.197 223 E C 1.215 177.863 176.600 0.080 0.000 0.998 223 E CA 0.756 57.191 56.400 0.059 0.000 0.830 223 E CB 0.036 29.764 29.700 0.047 0.000 0.751 223 E HN 0.255 nan 8.360 nan 0.000 0.491 224 L N -1.132 120.155 121.223 0.108 0.000 2.872 224 L HA 0.357 5.037 4.340 0.566 0.000 0.245 224 L C 0.968 177.982 176.870 0.240 0.000 1.211 224 L CA 0.103 55.031 54.840 0.146 0.000 1.013 224 L CB 0.105 42.234 42.059 0.117 0.000 1.326 224 L HN 0.276 nan 8.230 nan 0.000 0.525 225 G N 0.405 109.318 108.800 0.188 0.000 2.159 225 G HA2 -0.279 4.021 3.960 0.566 0.000 0.256 225 G HA3 -0.279 4.021 3.960 0.566 0.000 0.256 225 G C 0.435 175.397 174.900 0.103 0.000 0.977 225 G CA 0.067 45.282 45.100 0.192 0.000 0.652 225 G HN 0.530 nan 8.290 nan 0.000 0.531 226 A N 0.085 122.940 122.820 0.059 0.000 2.425 226 A HA 0.701 5.361 4.320 0.566 0.000 0.249 226 A C 0.735 178.222 177.584 -0.161 0.000 1.084 226 A CA 0.090 51.976 52.037 -0.252 0.000 0.781 226 A CB 0.278 19.254 19.000 -0.041 0.000 1.019 226 A HN 0.510 nan 8.150 nan 0.000 0.490 227 R N 2.896 123.256 120.500 -0.234 0.000 2.265 227 R HA 0.299 4.979 4.340 0.566 0.000 0.319 227 R C -1.971 174.264 176.300 -0.110 0.000 1.006 227 R CA -1.615 54.404 56.100 -0.136 0.000 0.880 227 R CB 0.896 31.111 30.300 -0.142 0.000 1.077 227 R HN 0.481 nan 8.270 nan 0.000 0.454 228 P HA -0.236 nan 4.420 nan 0.000 0.216 228 P C 0.509 177.764 177.300 -0.075 0.000 1.150 228 P CA 1.311 64.374 63.100 -0.061 0.000 0.843 228 P CB 0.197 31.872 31.700 -0.042 0.000 0.787 229 D N -0.575 119.779 120.400 -0.077 0.000 2.277 229 D HA -0.014 4.966 4.640 0.566 0.000 0.208 229 D C 0.832 177.071 176.300 -0.103 0.000 0.962 229 D CA 0.195 54.148 54.000 -0.080 0.000 0.865 229 D CB -0.773 39.987 40.800 -0.067 0.000 0.939 229 D HN 0.055 nan 8.370 nan 0.000 0.510 230 A N 0.845 123.589 122.820 -0.127 0.000 2.520 230 A HA 0.248 4.907 4.320 0.566 0.000 0.235 230 A C 0.342 177.833 177.584 -0.155 0.000 1.065 230 A CA 0.104 52.046 52.037 -0.157 0.000 0.764 230 A CB 0.033 18.913 19.000 -0.201 0.000 1.002 230 A HN 0.131 nan 8.150 nan 0.000 0.502 231 T N 3.333 117.792 114.554 -0.159 0.000 2.749 231 T HA 0.244 4.934 4.350 0.566 0.000 0.295 231 T C 0.159 174.771 174.700 -0.147 0.000 0.936 231 T CA -0.046 61.969 62.100 -0.143 0.000 1.060 231 T CB 0.207 69.006 68.868 -0.116 0.000 0.904 231 T HN 0.546 nan 8.240 nan 0.000 0.500 232 K N 2.664 122.936 120.400 -0.212 0.000 2.322 232 K HA 0.491 5.150 4.320 0.566 0.000 0.283 232 K C -0.679 175.845 176.600 -0.126 0.000 1.042 232 K CA -0.451 55.650 56.287 -0.309 0.000 0.958 232 K CB 0.869 32.872 32.500 -0.829 0.000 0.984 232 K HN 0.281 nan 8.250 nan 0.000 0.473 233 V N 4.132 124.108 119.914 0.104 0.000 2.841 233 V HA 0.412 4.872 4.120 0.566 0.000 0.310 233 V C -1.215 175.049 176.094 0.284 0.000 1.090 233 V CA -1.059 61.349 62.300 0.180 0.000 0.930 233 V CB 1.847 33.789 31.823 0.198 0.000 1.014 233 V HN 0.546 nan 8.190 nan 0.000 0.425 234 L N 5.547 126.912 121.223 0.236 0.000 2.409 234 L HA 0.703 5.382 4.340 0.566 0.000 0.272 234 L C -1.070 175.929 176.870 0.214 0.000 0.980 234 L CA -0.005 54.959 54.840 0.207 0.000 0.826 234 L CB 1.672 43.843 42.059 0.186 0.000 1.268 234 L HN 0.599 nan 8.230 nan 0.000 0.407 235 I N 6.606 127.264 120.570 0.147 0.000 2.359 235 I HA 0.394 4.903 4.170 0.566 0.000 0.284 235 I C -0.482 175.792 176.117 0.262 0.000 1.018 235 I CA -0.346 61.088 61.300 0.224 0.000 1.173 235 I CB 1.077 39.164 38.000 0.146 0.000 1.326 235 I HN 0.481 nan 8.210 nan 0.000 0.462 236 I N 6.982 127.691 120.570 0.232 0.000 2.365 236 I HA 0.408 4.917 4.170 0.566 0.000 0.291 236 I C -0.198 176.075 176.117 0.260 0.000 1.004 236 I CA -0.419 61.003 61.300 0.204 0.000 1.311 236 I CB 1.141 39.180 38.000 0.065 0.000 1.401 236 I HN 0.396 nan 8.210 nan 0.000 0.491 237 I N 5.259 126.037 120.570 0.346 0.000 2.439 237 I HA 0.347 4.856 4.170 0.566 0.000 0.283 237 I C -0.169 176.162 176.117 0.355 0.000 1.023 237 I CA -0.166 61.317 61.300 0.305 0.000 1.100 237 I CB 1.916 40.099 38.000 0.306 0.000 1.238 237 I HN 0.534 nan 8.210 nan 0.000 0.445 238 T N 2.674 117.411 114.554 0.305 0.000 2.901 238 T HA 0.287 4.976 4.350 0.566 0.000 0.293 238 T C -0.188 174.739 174.700 0.378 0.000 1.084 238 T CA -0.430 61.881 62.100 0.353 0.000 1.008 238 T CB 1.707 70.837 68.868 0.436 0.000 1.170 238 T HN 0.760 nan 8.240 nan 0.000 0.509 239 D N 0.528 121.143 120.400 0.358 0.000 2.469 239 D HA 0.317 5.297 4.640 0.566 0.000 0.215 239 D C 0.489 176.894 176.300 0.176 0.000 1.154 239 D CA -0.212 54.007 54.000 0.365 0.000 0.832 239 D CB 0.337 41.392 40.800 0.424 0.000 1.008 239 D HN 0.731 nan 8.370 nan 0.000 0.506 240 G N -0.336 108.529 108.800 0.108 0.000 2.623 240 G HA2 0.351 4.650 3.960 0.566 0.000 0.290 240 G HA3 0.351 4.650 3.960 0.566 0.000 0.290 240 G C -1.336 173.558 174.900 -0.009 0.000 1.437 240 G CA -0.824 44.134 45.100 -0.236 0.000 0.798 240 G HN 0.010 nan 8.290 nan 0.000 0.488 241 E N -0.086 120.052 120.200 -0.103 0.000 2.398 241 E HA 0.446 5.135 4.350 0.566 0.000 0.263 241 E C 0.866 177.576 176.600 0.184 0.000 1.046 241 E CA 0.066 56.550 56.400 0.139 0.000 0.908 241 E CB 1.172 30.922 29.700 0.083 0.000 0.963 241 E HN 0.723 nan 8.360 nan 0.000 0.431 242 A N 1.762 124.771 122.820 0.315 0.000 2.520 242 A HA 0.024 4.683 4.320 0.566 0.000 0.235 242 A C 0.950 178.683 177.584 0.248 0.000 1.065 242 A CA 0.380 52.613 52.037 0.326 0.000 0.764 242 A CB 0.082 19.389 19.000 0.512 0.000 1.002 242 A HN 0.756 nan 8.150 nan 0.000 0.502 243 T N -1.607 113.075 114.554 0.213 0.000 3.092 243 T HA 0.274 4.964 4.350 0.566 0.000 0.258 243 T C 0.017 174.809 174.700 0.154 0.000 1.031 243 T CA 0.325 62.511 62.100 0.144 0.000 0.925 243 T CB -0.412 68.511 68.868 0.092 0.000 1.036 243 T HN 0.807 nan 8.240 nan 0.000 0.544 244 D N 0.245 120.784 120.400 0.231 0.000 2.585 244 D HA 0.692 5.671 4.640 0.566 0.000 0.254 244 D C -0.877 175.521 176.300 0.163 0.000 1.067 244 D CA -0.875 53.238 54.000 0.187 0.000 1.090 244 D CB 1.658 42.591 40.800 0.222 0.000 1.408 244 D HN 0.062 nan 8.370 nan 0.000 0.554 245 S N -2.413 113.239 115.700 -0.080 0.000 2.685 245 S HA 0.849 5.659 4.470 0.566 0.000 0.282 245 S C -0.234 173.911 174.600 -0.757 0.000 1.159 245 S CA 0.308 58.208 58.200 -0.501 0.000 0.833 245 S CB 1.186 64.233 63.200 -0.255 0.000 1.151 245 S HN 1.305 nan 8.310 nan 0.000 0.485 246 G N 1.968 110.127 108.800 -1.069 0.000 2.295 246 G HA2 0.165 4.465 3.960 0.566 0.000 0.155 246 G HA3 0.165 4.465 3.960 0.566 0.000 0.155 246 G C -1.811 172.804 174.900 -0.476 0.000 1.307 246 G CA 0.027 44.774 45.100 -0.588 0.000 1.140 246 G HN 1.428 nan 8.290 nan 0.000 0.470 247 N N -0.447 118.266 118.700 0.021 0.000 2.591 247 N HA 0.521 5.601 4.740 0.566 0.000 0.263 247 N C -0.205 175.546 175.510 0.401 0.000 1.308 247 N CA -0.307 52.925 53.050 0.303 0.000 0.837 247 N CB 1.701 40.259 38.487 0.119 0.000 1.548 247 N HN 1.390 nan 8.380 nan 0.000 0.493 248 I N -2.547 118.215 120.570 0.320 0.000 3.531 248 I HA 0.388 4.897 4.170 0.566 0.000 0.341 248 I C -0.057 176.111 176.117 0.084 0.000 1.550 248 I CA -0.516 60.894 61.300 0.183 0.000 1.087 248 I CB 0.163 38.240 38.000 0.128 0.000 1.408 248 I HN 0.188 nan 8.210 nan 0.000 0.484 249 D N 2.746 123.191 120.400 0.075 0.000 2.149 249 D HA -0.185 4.794 4.640 0.566 0.000 0.198 249 D C 2.248 178.553 176.300 0.008 0.000 0.990 249 D CA 1.803 55.821 54.000 0.030 0.000 0.839 249 D CB 0.307 41.122 40.800 0.026 0.000 0.948 249 D HN 0.639 nan 8.370 nan 0.000 0.460 250 A N 0.462 123.292 122.820 0.017 0.000 2.131 250 A HA 0.017 4.677 4.320 0.566 0.000 0.220 250 A C 1.931 179.502 177.584 -0.021 0.000 1.158 250 A CA 1.654 53.691 52.037 0.000 0.000 0.665 250 A CB -0.110 18.897 19.000 0.012 0.000 0.795 250 A HN 0.215 nan 8.150 nan 0.000 0.460 251 A N -1.073 121.732 122.820 -0.024 0.000 2.503 251 A HA 0.341 5.000 4.320 0.566 0.000 0.263 251 A C 1.480 179.013 177.584 -0.085 0.000 1.258 251 A CA 0.200 52.204 52.037 -0.056 0.000 0.936 251 A CB -0.071 18.907 19.000 -0.036 0.000 1.070 251 A HN 0.436 nan 8.150 nan 0.000 0.522 252 K N 0.690 121.046 120.400 -0.073 0.000 2.074 252 K HA -0.163 4.497 4.320 0.566 0.000 0.209 252 K C 0.346 176.873 176.600 -0.123 0.000 1.048 252 K CA 1.586 57.819 56.287 -0.090 0.000 0.926 252 K CB -0.122 32.337 32.500 -0.068 0.000 0.713 252 K HN 0.396 nan 8.250 nan 0.000 0.444 253 D N 0.612 120.935 120.400 -0.128 0.000 2.371 253 D HA 0.015 4.994 4.640 0.566 0.000 0.234 253 D C 0.244 176.423 176.300 -0.201 0.000 1.049 253 D CA 0.717 54.626 54.000 -0.152 0.000 0.907 253 D CB 0.005 40.718 40.800 -0.145 0.000 0.891 253 D HN 0.233 nan 8.370 nan 0.000 0.531 254 I N 1.265 121.711 120.570 -0.206 0.000 2.377 254 I HA 0.224 4.733 4.170 0.566 0.000 0.293 254 I C 0.468 176.471 176.117 -0.189 0.000 0.987 254 I CA -0.831 60.331 61.300 -0.231 0.000 1.185 254 I CB 2.232 40.094 38.000 -0.230 0.000 1.341 254 I HN -0.346 nan 8.210 nan 0.000 0.455 255 I N 6.522 127.000 120.570 -0.153 0.000 2.505 255 I HA 0.137 4.647 4.170 0.566 0.000 0.287 255 I C 0.212 176.253 176.117 -0.126 0.000 1.104 255 I CA 0.149 61.345 61.300 -0.174 0.000 1.387 255 I CB 0.068 38.068 38.000 -0.000 0.000 1.404 255 I HN 0.468 nan 8.210 nan 0.000 0.528 256 R N 5.966 126.282 120.500 -0.307 0.000 2.437 256 R HA 0.528 5.207 4.340 0.566 0.000 0.310 256 R C -1.448 174.773 176.300 -0.131 0.000 0.955 256 R CA -0.622 55.394 56.100 -0.139 0.000 0.851 256 R CB 1.604 31.826 30.300 -0.129 0.000 1.161 256 R HN 0.385 nan 8.270 nan 0.000 0.446 257 Y N 2.261 122.660 120.300 0.165 0.000 2.446 257 Y HA 0.583 5.462 4.550 0.548 0.000 0.338 257 Y C -0.061 175.928 175.900 0.148 0.000 1.055 257 Y CA -0.951 57.288 58.100 0.231 0.000 1.101 257 Y CB 1.904 40.505 38.460 0.235 0.000 1.221 257 Y HN 0.429 nan 8.280 nan 0.000 0.460 258 I N 3.650 124.386 120.570 0.278 0.000 2.607 258 I HA 0.527 5.036 4.170 0.566 0.000 0.290 258 I C -1.769 174.415 176.117 0.111 0.000 1.129 258 I CA -0.608 60.798 61.300 0.176 0.000 1.042 258 I CB 1.307 39.391 38.000 0.140 0.000 1.242 258 I HN 0.531 nan 8.210 nan 0.000 0.421 259 I N 6.879 127.495 120.570 0.078 0.000 2.389 259 I HA 0.530 5.040 4.170 0.566 0.000 0.288 259 I C 0.306 176.382 176.117 -0.069 0.000 0.999 259 I CA -0.558 60.732 61.300 -0.017 0.000 1.129 259 I CB 1.806 39.781 38.000 -0.041 0.000 1.288 259 I HN 0.643 nan 8.210 nan 0.000 0.444 260 G N 7.211 115.878 108.800 -0.222 0.000 2.368 260 G HA2 0.796 5.095 3.960 0.566 0.000 0.320 260 G HA3 0.796 5.095 3.960 0.566 0.000 0.320 260 G C -0.794 174.010 174.900 -0.161 0.000 1.158 260 G CA -0.373 44.484 45.100 -0.406 0.000 0.912 260 G HN 0.488 nan 8.290 nan 0.000 0.456 261 I N 1.160 121.771 120.570 0.067 0.000 2.689 261 I HA 0.806 5.315 4.170 0.566 0.000 0.299 261 I C 0.600 176.711 176.117 -0.010 0.000 1.059 261 I CA -0.488 60.713 61.300 -0.166 0.000 1.055 261 I CB 2.301 39.879 38.000 -0.703 0.000 1.243 261 I HN 0.987 nan 8.210 nan 0.000 0.425 262 G N 3.864 112.613 108.800 -0.086 0.000 2.655 262 G HA2 -0.172 4.127 3.960 0.566 0.000 0.680 262 G HA3 -0.172 4.127 3.960 0.566 0.000 0.680 262 G C 0.119 175.076 174.900 0.095 0.000 1.302 262 G CA -0.076 45.061 45.100 0.061 0.000 0.872 262 G HN 0.914 nan 8.290 nan 0.000 0.540 263 K N -0.962 119.452 120.400 0.023 0.000 2.365 263 K HA 0.006 4.666 4.320 0.566 0.000 0.199 263 K C 1.451 177.978 176.600 -0.122 0.000 1.045 263 K CA 1.554 57.808 56.287 -0.054 0.000 0.962 263 K CB -0.051 32.381 32.500 -0.113 0.000 0.759 263 K HN 0.570 nan 8.250 nan 0.000 0.469 264 H N -0.207 118.810 119.070 -0.087 0.000 2.561 264 H HA 0.004 4.899 4.556 0.565 0.000 0.278 264 H C -0.028 175.047 175.328 -0.422 0.000 1.014 264 H CA 0.737 56.623 56.048 -0.269 0.000 1.211 264 H CB -0.016 29.512 29.762 -0.389 0.000 1.365 264 H HN 0.257 nan 8.280 nan 0.000 0.594 265 F N 0.250 120.273 119.950 0.122 0.000 2.928 265 F HA 0.137 5.001 4.527 0.562 0.000 0.337 265 F C 1.842 177.672 175.800 0.049 0.000 1.259 265 F CA -0.350 57.702 58.000 0.087 0.000 1.267 265 F CB 0.685 39.730 39.000 0.076 0.000 0.986 265 F HN -0.025 nan 8.300 nan 0.000 0.507 266 Q N 0.723 120.609 119.800 0.143 0.000 2.049 266 Q HA -0.065 4.614 4.340 0.566 0.000 0.198 266 Q C 1.334 177.389 176.000 0.092 0.000 0.971 266 Q CA 1.429 57.287 55.803 0.092 0.000 0.833 266 Q CB 0.118 28.879 28.738 0.038 0.000 0.896 266 Q HN 0.394 nan 8.270 nan 0.000 0.434 267 T N -2.111 112.498 114.554 0.092 0.000 2.882 267 T HA 0.232 4.922 4.350 0.566 0.000 0.287 267 T C 0.611 175.369 174.700 0.097 0.000 1.014 267 T CA -0.617 61.530 62.100 0.078 0.000 1.049 267 T CB 1.152 70.056 68.868 0.060 0.000 1.001 267 T HN 0.174 nan 8.240 nan 0.000 0.525 268 K N 0.354 120.794 120.400 0.067 0.000 2.097 268 K HA -0.124 4.535 4.320 0.566 0.000 0.205 268 K C 2.250 178.878 176.600 0.045 0.000 1.050 268 K CA 1.555 57.876 56.287 0.057 0.000 0.938 268 K CB -0.128 32.393 32.500 0.035 0.000 0.718 268 K HN 0.864 nan 8.250 nan 0.000 0.442 269 E N 0.984 121.210 120.200 0.042 0.000 2.110 269 E HA -0.185 4.504 4.350 0.566 0.000 0.193 269 E C 1.906 178.546 176.600 0.067 0.000 0.988 269 E CA 1.675 58.093 56.400 0.030 0.000 0.804 269 E CB 0.080 29.797 29.700 0.028 0.000 0.745 269 E HN 0.279 nan 8.360 nan 0.000 0.458 270 S N -0.149 115.627 115.700 0.127 0.000 2.383 270 S HA -0.210 4.599 4.470 0.566 0.000 0.227 270 S C 1.993 176.820 174.600 0.378 0.000 1.026 270 S CA 1.075 59.407 58.200 0.221 0.000 0.981 270 S CB -0.316 63.001 63.200 0.195 0.000 0.818 270 S HN 0.333 nan 8.310 nan 0.000 0.472 271 Q N 0.793 120.775 119.800 0.304 0.000 2.084 271 Q HA -0.061 4.618 4.340 0.566 0.000 0.202 271 Q C 2.306 178.335 176.000 0.050 0.000 0.978 271 Q CA 1.408 57.317 55.803 0.177 0.000 0.844 271 Q CB -0.197 28.608 28.738 0.111 0.000 0.898 271 Q HN 0.555 nan 8.270 nan 0.000 0.426 272 E N 0.114 120.244 120.200 -0.116 0.000 2.160 272 E HA -0.165 4.525 4.350 0.566 0.000 0.195 272 E C 2.167 178.607 176.600 -0.266 0.000 0.991 272 E CA 1.734 57.825 56.400 -0.515 0.000 0.810 272 E CB -0.265 29.211 29.700 -0.373 0.000 0.742 272 E HN 0.547 nan 8.360 nan 0.000 0.466 273 T N -1.016 113.525 114.554 -0.021 0.000 2.946 273 T HA -0.089 4.600 4.350 0.566 0.000 0.271 273 T C 1.936 176.666 174.700 0.050 0.000 1.104 273 T CA 0.683 62.805 62.100 0.037 0.000 1.114 273 T CB -0.261 68.695 68.868 0.148 0.000 0.867 273 T HN 0.103 nan 8.240 nan 0.000 0.513 274 L N -0.651 120.668 121.223 0.160 0.000 2.446 274 L HA 0.181 4.861 4.340 0.566 0.000 0.219 274 L C 2.581 179.566 176.870 0.192 0.000 1.116 274 L CA 0.405 55.390 54.840 0.242 0.000 0.844 274 L CB -0.584 41.588 42.059 0.187 0.000 0.970 274 L HN 0.215 nan 8.230 nan 0.000 0.457 275 H N 1.479 120.519 119.070 -0.049 0.000 2.390 275 H HA -0.189 4.706 4.556 0.565 0.000 0.298 275 H C 2.085 177.338 175.328 -0.126 0.000 1.106 275 H CA 1.422 57.437 56.048 -0.056 0.000 1.297 275 H CB -0.247 29.491 29.762 -0.041 0.000 1.375 275 H HN 0.399 nan 8.280 nan 0.000 0.509 276 K N -0.080 120.235 120.400 -0.142 0.000 2.362 276 K HA -0.079 4.581 4.320 0.566 0.000 0.200 276 K C 0.893 177.301 176.600 -0.319 0.000 1.046 276 K CA 1.239 57.360 56.287 -0.276 0.000 0.952 276 K CB -0.104 32.169 32.500 -0.378 0.000 0.753 276 K HN 0.151 nan 8.250 nan 0.000 0.466 277 F N 1.701 121.599 119.950 -0.087 0.000 2.530 277 F HA 0.293 5.173 4.527 0.587 0.000 0.292 277 F C 1.446 177.167 175.800 -0.131 0.000 1.109 277 F CA -0.397 57.508 58.000 -0.158 0.000 1.450 277 F CB -0.222 38.671 39.000 -0.179 0.000 1.114 277 F HN 0.026 nan 8.300 nan 0.000 0.560 278 A N -0.236 122.622 122.820 0.063 0.000 2.264 278 A HA 0.596 5.255 4.320 0.566 0.000 0.304 278 A C 0.588 178.042 177.584 -0.217 0.000 1.100 278 A CA -0.416 51.588 52.037 -0.053 0.000 0.839 278 A CB 0.153 19.161 19.000 0.013 0.000 1.121 278 A HN 0.086 nan 8.150 nan 0.000 0.496 279 S N 0.136 115.519 115.700 -0.529 0.000 2.634 279 S HA 0.298 5.108 4.470 0.566 0.000 0.261 279 S C 0.055 174.354 174.600 -0.502 0.000 1.271 279 S CA -0.446 57.281 58.200 -0.789 0.000 0.985 279 S CB 0.334 62.550 63.200 -1.640 0.000 0.968 279 S HN 0.575 nan 8.310 nan 0.000 0.568 280 K N 1.774 121.983 120.400 -0.317 0.000 2.156 280 K HA 0.455 5.114 4.320 0.566 0.000 0.250 280 K C -2.489 174.234 176.600 0.205 0.000 0.955 280 K CA -1.983 54.301 56.287 -0.006 0.000 0.855 280 K CB 1.048 33.530 32.500 -0.031 0.000 1.101 280 K HN 0.435 nan 8.250 nan 0.000 0.434 281 P HA 0.097 nan 4.420 nan 0.000 0.274 281 P C 0.057 177.424 177.300 0.111 0.000 1.237 281 P CA -0.152 63.015 63.100 0.111 0.000 0.793 281 P CB 0.974 32.707 31.700 0.055 0.000 0.977 282 A N 1.922 124.722 122.820 -0.033 0.000 1.972 282 A HA -0.114 4.545 4.320 0.566 0.000 0.219 282 A C 2.299 179.796 177.584 -0.146 0.000 1.169 282 A CA 1.682 53.591 52.037 -0.214 0.000 0.635 282 A CB -1.436 17.204 19.000 -0.600 0.000 0.810 282 A HN 0.576 nan 8.150 nan 0.000 0.446 283 S N -1.093 114.561 115.700 -0.077 0.000 2.469 283 S HA -0.120 4.689 4.470 0.566 0.000 0.238 283 S C 1.778 176.328 174.600 -0.083 0.000 0.998 283 S CA 1.394 59.559 58.200 -0.058 0.000 0.957 283 S CB -0.077 63.105 63.200 -0.031 0.000 0.764 283 S HN 0.797 nan 8.310 nan 0.000 0.514 284 E N -0.671 119.450 120.200 -0.132 0.000 2.330 284 E HA 0.105 4.795 4.350 0.566 0.000 0.200 284 E C 0.437 176.772 176.600 -0.442 0.000 0.922 284 E CA 0.278 56.487 56.400 -0.317 0.000 0.935 284 E CB 0.150 29.538 29.700 -0.520 0.000 0.917 284 E HN 0.521 nan 8.360 nan 0.000 0.491 285 F N 0.614 120.507 119.950 -0.096 0.000 2.653 285 F HA 0.276 5.135 4.527 0.553 0.000 0.304 285 F C -0.219 175.555 175.800 -0.043 0.000 1.092 285 F CA -0.273 57.639 58.000 -0.146 0.000 1.279 285 F CB 1.558 40.351 39.000 -0.345 0.000 1.044 285 F HN -0.201 nan 8.300 nan 0.000 0.564 286 V N 1.374 121.320 119.914 0.054 0.000 2.409 286 V HA 0.359 4.818 4.120 0.566 0.000 0.290 286 V C -0.397 175.691 176.094 -0.010 0.000 1.017 286 V CA -0.882 61.417 62.300 -0.001 0.000 0.841 286 V CB 1.752 33.485 31.823 -0.149 0.000 1.003 286 V HN -0.143 nan 8.190 nan 0.000 0.426 287 K N 4.858 125.260 120.400 0.003 0.000 2.274 287 K HA 0.586 5.245 4.320 0.566 0.000 0.262 287 K C -1.119 175.431 176.600 -0.083 0.000 0.961 287 K CA -0.648 55.624 56.287 -0.026 0.000 0.833 287 K CB 1.879 34.374 32.500 -0.008 0.000 1.102 287 K HN 0.430 nan 8.250 nan 0.000 0.436 288 I N 6.023 126.545 120.570 -0.080 0.000 2.355 288 I HA 0.331 4.841 4.170 0.566 0.000 0.288 288 I C -0.037 176.033 176.117 -0.078 0.000 0.999 288 I CA -0.688 60.547 61.300 -0.109 0.000 1.163 288 I CB 0.890 38.851 38.000 -0.065 0.000 1.316 288 I HN 0.325 nan 8.210 nan 0.000 0.454 289 L N 5.803 126.964 121.223 -0.104 0.000 2.313 289 L HA 0.357 5.036 4.340 0.566 0.000 0.283 289 L C 1.201 178.023 176.870 -0.080 0.000 1.013 289 L CA -0.672 54.106 54.840 -0.103 0.000 0.816 289 L CB 1.936 43.894 42.059 -0.169 0.000 1.236 289 L HN 0.531 nan 8.230 nan 0.000 0.419 290 D N 0.352 120.728 120.400 -0.040 0.000 2.277 290 D HA -0.055 4.924 4.640 0.566 0.000 0.208 290 D C 0.651 176.938 176.300 -0.022 0.000 0.962 290 D CA 0.581 54.576 54.000 -0.009 0.000 0.865 290 D CB 0.220 41.028 40.800 0.013 0.000 0.939 290 D HN 0.571 nan 8.370 nan 0.000 0.510 291 T N -4.224 110.300 114.554 -0.050 0.000 2.883 291 T HA 0.424 5.113 4.350 0.566 0.000 0.301 291 T C 0.223 174.885 174.700 -0.063 0.000 1.158 291 T CA -0.858 61.243 62.100 0.001 0.000 1.007 291 T CB 0.677 69.590 68.868 0.074 0.000 1.186 291 T HN -0.199 nan 8.240 nan 0.000 0.499 292 F N 0.300 120.261 119.950 0.018 0.000 2.365 292 F HA 0.158 5.017 4.527 0.553 0.000 0.300 292 F C 2.427 178.218 175.800 -0.015 0.000 1.090 292 F CA 0.593 58.591 58.000 -0.003 0.000 1.408 292 F CB -0.379 38.625 39.000 0.006 0.000 1.060 292 F HN 0.618 nan 8.300 nan 0.000 0.534 293 E N 0.515 120.813 120.200 0.162 0.000 2.204 293 E HA -0.131 4.558 4.350 0.566 0.000 0.195 293 E C 1.832 178.464 176.600 0.053 0.000 0.990 293 E CA 0.814 57.271 56.400 0.095 0.000 0.821 293 E CB -0.121 29.626 29.700 0.077 0.000 0.750 293 E HN 0.005 nan 8.360 nan 0.000 0.477 294 K N -0.054 120.357 120.400 0.018 0.000 2.504 294 K HA -0.020 4.640 4.320 0.566 0.000 0.195 294 K C 1.785 178.369 176.600 -0.027 0.000 1.036 294 K CA 0.236 56.519 56.287 -0.007 0.000 0.984 294 K CB -0.084 32.396 32.500 -0.034 0.000 0.788 294 K HN 0.292 nan 8.250 nan 0.000 0.488 295 L N 0.848 122.042 121.223 -0.047 0.000 2.131 295 L HA -0.212 4.467 4.340 0.566 0.000 0.210 295 L C 2.098 179.020 176.870 0.087 0.000 1.092 295 L CA 1.424 56.194 54.840 -0.118 0.000 0.759 295 L CB -0.203 41.768 42.059 -0.147 0.000 0.903 295 L HN 0.181 nan 8.230 nan 0.000 0.435 296 K N -0.167 120.306 120.400 0.122 0.000 2.097 296 K HA -0.153 4.506 4.320 0.566 0.000 0.205 296 K C 1.531 178.243 176.600 0.186 0.000 1.050 296 K CA 1.647 58.051 56.287 0.195 0.000 0.938 296 K CB -0.266 32.312 32.500 0.129 0.000 0.718 296 K HN 0.302 nan 8.250 nan 0.000 0.442 297 D N 1.229 121.691 120.400 0.104 0.000 2.144 297 D HA -0.153 4.827 4.640 0.566 0.000 0.200 297 D C 1.721 178.073 176.300 0.086 0.000 0.978 297 D CA 0.602 54.644 54.000 0.071 0.000 0.833 297 D CB -0.112 40.709 40.800 0.035 0.000 0.961 297 D HN -0.013 nan 8.370 nan 0.000 0.470 298 L N -0.252 121.032 121.223 0.101 0.000 2.056 298 L HA -0.048 4.631 4.340 0.566 0.000 0.207 298 L C 1.857 178.894 176.870 0.278 0.000 1.078 298 L CA 1.358 56.273 54.840 0.125 0.000 0.749 298 L CB -0.611 41.461 42.059 0.021 0.000 0.901 298 L HN -0.010 nan 8.230 nan 0.000 0.433 299 F N 0.408 120.499 119.950 0.235 0.000 2.171 299 F HA -0.221 4.647 4.527 0.568 0.000 0.300 299 F C 2.601 178.442 175.800 0.069 0.000 1.090 299 F CA 1.955 60.077 58.000 0.203 0.000 1.293 299 F CB -0.968 38.137 39.000 0.175 0.000 1.013 299 F HN 0.363 nan 8.300 nan 0.000 0.486 300 T N -2.407 112.130 114.554 -0.028 0.000 2.857 300 T HA -0.195 4.494 4.350 0.566 0.000 0.266 300 T C 1.932 176.555 174.700 -0.129 0.000 1.048 300 T CA 1.346 63.345 62.100 -0.170 0.000 1.139 300 T CB -0.714 68.118 68.868 -0.060 0.000 0.874 300 T HN 0.549 nan 8.240 nan 0.000 0.455 301 E N 0.500 120.677 120.200 -0.038 0.000 2.106 301 E HA -0.044 4.646 4.350 0.566 0.000 0.192 301 E C 2.229 178.808 176.600 -0.034 0.000 0.984 301 E CA 0.560 56.945 56.400 -0.026 0.000 0.806 301 E CB -0.200 29.505 29.700 0.008 0.000 0.750 301 E HN 0.534 nan 8.360 nan 0.000 0.458 302 L N 0.671 121.885 121.223 -0.015 0.000 2.056 302 L HA -0.209 4.470 4.340 0.566 0.000 0.207 302 L C 2.424 179.239 176.870 -0.092 0.000 1.078 302 L CA 1.464 56.299 54.840 -0.008 0.000 0.749 302 L CB -0.191 41.930 42.059 0.102 0.000 0.901 302 L HN 0.266 nan 8.230 nan 0.000 0.433 303 Q N -0.478 119.187 119.800 -0.225 0.000 2.170 303 Q HA -0.199 4.481 4.340 0.566 0.000 0.203 303 Q C 1.789 177.659 176.000 -0.217 0.000 0.976 303 Q CA 1.106 56.745 55.803 -0.274 0.000 0.858 303 Q CB 0.082 28.555 28.738 -0.442 0.000 0.907 303 Q HN 0.270 nan 8.270 nan 0.000 0.433 304 K N 0.765 121.062 120.400 -0.173 0.000 2.519 304 K HA -0.099 4.561 4.320 0.566 0.000 0.196 304 K C 0.915 177.428 176.600 -0.145 0.000 1.041 304 K CA 0.978 57.169 56.287 -0.160 0.000 0.954 304 K CB 0.073 32.522 32.500 -0.085 0.000 0.774 304 K HN 0.225 nan 8.250 nan 0.000 0.480 305 K N 0.251 120.612 120.400 -0.065 0.000 2.397 305 K HA 0.251 4.911 4.320 0.566 0.000 0.202 305 K C 0.199 176.879 176.600 0.134 0.000 1.022 305 K CA -0.122 56.249 56.287 0.139 0.000 1.141 305 K CB 0.527 33.103 32.500 0.126 0.000 0.857 305 K HN 0.014 nan 8.250 nan 0.000 0.514 306 I N 1.703 122.175 120.570 -0.164 0.000 2.342 306 I HA 0.173 4.682 4.170 0.566 0.000 0.291 306 I C -0.765 175.189 176.117 -0.271 0.000 1.010 306 I CA -0.502 60.739 61.300 -0.098 0.000 1.308 306 I CB 0.418 38.343 38.000 -0.126 0.000 1.400 306 I HN -0.039 nan 8.210 nan 0.000 0.488 307 Y N 4.035 124.345 120.300 0.017 0.000 2.588 307 Y HA 0.394 5.282 4.550 0.563 0.000 0.343 307 Y C -0.291 175.627 175.900 0.031 0.000 1.065 307 Y CA -1.018 57.093 58.100 0.018 0.000 1.038 307 Y CB 1.662 40.132 38.460 0.017 0.000 1.297 307 Y HN 0.037 nan 8.280 nan 0.000 0.467 308 V N 4.970 125.004 119.914 0.201 0.000 2.322 308 V HA 0.309 4.768 4.120 0.566 0.000 0.258 308 V C -0.185 175.977 176.094 0.113 0.000 1.074 308 V CA -0.341 62.034 62.300 0.126 0.000 0.909 308 V CB -0.631 31.242 31.823 0.084 0.000 1.090 308 V HN 0.540 nan 8.190 nan 0.000 0.486 309 I N 1.778 122.406 120.570 0.097 0.000 2.433 309 I HA 0.638 5.148 4.170 0.566 0.000 0.292 309 I C 0.725 176.866 176.117 0.041 0.000 1.001 309 I CA -0.486 60.848 61.300 0.056 0.000 1.119 309 I CB 2.004 40.024 38.000 0.033 0.000 1.289 309 I HN 0.634 nan 8.210 nan 0.000 0.438 310 E N 4.365 124.582 120.200 0.027 0.000 2.391 310 E HA 0.425 5.114 4.350 0.566 0.000 0.206 310 E C 0.668 177.273 176.600 0.009 0.000 0.851 310 E CA -0.080 56.332 56.400 0.020 0.000 1.059 310 E CB 0.896 30.608 29.700 0.020 0.000 1.065 310 E HN 0.782 nan 8.360 nan 0.000 0.512 311 G N 0.000 108.803 108.800 0.005 0.000 5.446 311 G HA2 0.000 4.299 3.960 0.566 0.000 0.244 311 G HA3 0.000 4.299 3.960 0.566 0.000 0.244 311 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925