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 3leo_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHHKDEV ALLAAVTLLG VLLQAYFSLQ VISARQAFRV SPPLTTGPPE DATA SEQUENCE FERVYRAQVN CSEYFPLFLA TLWVAGIFFH EGAAALCGLV YLFARLRYFQ DATA SEQUENCE GYARSAQLRL APLYASARAL WLLVALAALG LLAHFLPAAL RAALLGRLRT 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.020 175.328 -0.514 0.000 0.993 -4 H CA 0.000 55.899 56.048 -0.248 0.000 1.023 -4 H CB 0.000 29.608 29.762 -0.256 0.000 1.292 -3 H N 3.591 122.237 119.070 -0.707 0.000 4.331 -3 H HA -0.127 4.429 4.556 0.001 0.000 0.283 -3 H C -0.396 174.622 175.328 -0.518 0.000 0.655 -3 H CA 0.703 56.449 56.048 -0.504 0.000 0.789 -3 H CB -0.843 28.584 29.762 -0.557 0.000 1.167 -3 H HN 0.839 nan 8.280 nan 0.000 0.316 -2 H N 2.897 121.911 119.070 -0.094 0.000 2.488 -2 H HA 0.089 4.645 4.556 0.001 0.000 0.294 -2 H C 0.993 176.307 175.328 -0.022 0.000 1.088 -2 H CA 0.411 56.447 56.048 -0.020 0.000 1.086 -2 H CB 0.478 30.271 29.762 0.052 0.000 1.569 -2 H HN 0.671 nan 8.280 nan 0.000 0.548 -1 H N -1.589 117.356 119.070 -0.209 0.000 3.037 -1 H HA 0.327 4.883 4.556 0.001 0.000 0.355 -1 H C -1.378 173.599 175.328 -0.585 0.000 1.263 -1 H CA -0.754 55.114 56.048 -0.301 0.000 1.129 -1 H CB 1.510 31.163 29.762 -0.180 0.000 1.861 -1 H HN 0.136 nan 8.280 nan 0.000 0.546 0 H N 1.507 120.538 119.070 -0.066 0.000 2.600 0 H HA 0.199 4.756 4.556 0.001 0.000 0.357 0 H C -0.012 175.233 175.328 -0.139 0.000 1.106 0 H CA -0.669 55.332 56.048 -0.078 0.000 1.193 0 H CB 2.048 31.795 29.762 -0.025 0.000 1.594 0 H HN 0.738 nan 8.280 nan 0.000 0.526 1 H N 1.309 120.463 119.070 0.141 0.000 2.517 1 H HA 0.079 4.636 4.556 0.001 0.000 0.282 1 H C 1.231 176.613 175.328 0.090 0.000 1.023 1 H CA -0.041 56.068 56.048 0.102 0.000 1.169 1 H CB 0.806 30.604 29.762 0.061 0.000 1.454 1 H HN 0.576 nan 8.280 nan 0.000 0.556 2 K N 0.896 121.397 120.400 0.168 0.000 2.074 2 K HA -0.152 4.169 4.320 0.001 0.000 0.209 2 K C 1.377 178.025 176.600 0.080 0.000 1.048 2 K CA 1.900 58.260 56.287 0.122 0.000 0.926 2 K CB 0.087 32.640 32.500 0.088 0.000 0.713 2 K HN 0.392 nan 8.250 nan 0.000 0.444 3 D N 0.265 120.698 120.400 0.056 0.000 2.378 3 D HA -0.135 4.506 4.640 0.001 0.000 0.222 3 D C 0.847 177.153 176.300 0.011 0.000 0.980 3 D CA 0.872 54.884 54.000 0.021 0.000 0.907 3 D CB -0.207 40.597 40.800 0.005 0.000 0.899 3 D HN 0.336 nan 8.370 nan 0.000 0.527 4 E N -0.312 119.912 120.200 0.040 0.000 2.472 4 E HA 0.065 4.416 4.350 0.001 0.000 0.196 4 E C 1.072 177.663 176.600 -0.015 0.000 1.033 4 E CA 0.356 56.765 56.400 0.014 0.000 0.886 4 E CB 0.821 30.559 29.700 0.063 0.000 0.944 4 E HN 0.383 nan 8.360 nan 0.000 0.492 5 V N -4.558 115.364 119.914 0.014 0.000 3.372 5 V HA 0.444 4.564 4.120 0.001 0.000 0.304 5 V C 1.541 177.601 176.094 -0.056 0.000 1.530 5 V CA 0.273 62.553 62.300 -0.034 0.000 1.080 5 V CB 0.436 32.386 31.823 0.211 0.000 0.929 5 V HN 0.075 nan 8.190 nan 0.000 0.455 6 A N 1.460 124.271 122.820 -0.016 0.000 1.933 6 A HA 0.058 4.378 4.320 0.001 0.000 0.218 6 A C 1.993 179.553 177.584 -0.040 0.000 1.175 6 A CA 2.131 54.169 52.037 0.001 0.000 0.628 6 A CB -0.439 18.565 19.000 0.007 0.000 0.814 6 A HN 0.581 nan 8.150 nan 0.000 0.444 7 L N -0.631 120.541 121.223 -0.085 0.000 2.056 7 L HA -0.144 4.197 4.340 0.001 0.000 0.207 7 L C 2.468 179.243 176.870 -0.159 0.000 1.078 7 L CA 0.896 55.681 54.840 -0.092 0.000 0.749 7 L CB -0.648 41.359 42.059 -0.086 0.000 0.901 7 L HN 0.352 nan 8.230 nan 0.000 0.433 8 L N -0.086 120.937 121.223 -0.333 0.000 2.046 8 L HA -0.179 4.161 4.340 0.001 0.000 0.208 8 L C 2.922 179.567 176.870 -0.376 0.000 1.077 8 L CA 1.176 55.639 54.840 -0.630 0.000 0.747 8 L CB -0.875 40.343 42.059 -1.401 0.000 0.896 8 L HN 0.239 nan 8.230 nan 0.000 0.432 9 A N 0.171 122.923 122.820 -0.115 0.000 1.898 9 A HA -0.101 4.220 4.320 0.001 0.000 0.216 9 A C 2.561 180.224 177.584 0.132 0.000 1.181 9 A CA 1.623 53.785 52.037 0.208 0.000 0.620 9 A CB -0.623 18.526 19.000 0.249 0.000 0.819 9 A HN 0.386 nan 8.150 nan 0.000 0.442 10 A N -0.585 122.270 122.820 0.058 0.000 1.898 10 A HA 0.013 4.334 4.320 0.001 0.000 0.216 10 A C 2.202 179.838 177.584 0.087 0.000 1.181 10 A CA 1.751 53.825 52.037 0.062 0.000 0.620 10 A CB -0.872 18.146 19.000 0.030 0.000 0.819 10 A HN 0.380 nan 8.150 nan 0.000 0.442 11 V N -0.268 119.689 119.914 0.073 0.000 2.427 11 V HA -0.199 3.922 4.120 0.001 0.000 0.248 11 V C 2.709 178.959 176.094 0.260 0.000 1.051 11 V CA 2.345 64.734 62.300 0.148 0.000 1.048 11 V CB -1.180 30.718 31.823 0.125 0.000 0.666 11 V HN 0.601 nan 8.190 nan 0.000 0.456 12 T N 0.559 115.243 114.554 0.217 0.000 2.684 12 T HA -0.214 4.136 4.350 0.001 0.000 0.267 12 T C 1.895 176.797 174.700 0.336 0.000 1.036 12 T CA 1.969 64.261 62.100 0.320 0.000 1.148 12 T CB -0.344 68.752 68.868 0.380 0.000 0.863 12 T HN 0.310 nan 8.240 nan 0.000 0.436 13 L N 0.879 122.242 121.223 0.233 0.000 2.093 13 L HA 0.080 4.421 4.340 0.001 0.000 0.208 13 L C 2.134 179.093 176.870 0.149 0.000 1.085 13 L CA 1.328 56.273 54.840 0.176 0.000 0.755 13 L CB -0.745 41.387 42.059 0.121 0.000 0.904 13 L HN 0.164 nan 8.230 nan 0.000 0.435 14 L N -0.248 121.064 121.223 0.147 0.000 2.083 14 L HA -0.028 4.313 4.340 0.001 0.000 0.209 14 L C 2.319 179.262 176.870 0.121 0.000 1.083 14 L CA 2.063 56.965 54.840 0.103 0.000 0.752 14 L CB -1.415 40.703 42.059 0.097 0.000 0.899 14 L HN 0.301 nan 8.230 nan 0.000 0.433 15 G N -1.138 107.834 108.800 0.288 0.000 2.446 15 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 15 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 15 G C 1.549 176.540 174.900 0.152 0.000 1.168 15 G CA 1.099 46.453 45.100 0.423 0.000 0.771 15 G HN 0.329 nan 8.290 nan 0.000 0.551 16 V N 0.986 121.016 119.914 0.193 0.000 2.287 16 V HA -0.157 3.963 4.120 0.001 0.000 0.248 16 V C 2.943 178.964 176.094 -0.120 0.000 1.053 16 V CA 1.615 63.899 62.300 -0.027 0.000 1.027 16 V CB -0.476 31.410 31.823 0.104 0.000 0.646 16 V HN 0.350 nan 8.190 nan 0.000 0.447 17 L N -0.953 120.232 121.223 -0.063 0.000 2.046 17 L HA -0.197 4.144 4.340 0.001 0.000 0.208 17 L C 2.445 179.195 176.870 -0.201 0.000 1.077 17 L CA 1.240 56.021 54.840 -0.098 0.000 0.747 17 L CB -0.591 41.432 42.059 -0.060 0.000 0.896 17 L HN 0.328 nan 8.230 nan 0.000 0.432 18 L N -0.584 120.472 121.223 -0.277 0.000 2.046 18 L HA -0.221 4.120 4.340 0.001 0.000 0.208 18 L C 2.686 179.011 176.870 -0.909 0.000 1.077 18 L CA 1.735 56.243 54.840 -0.553 0.000 0.747 18 L CB -0.573 41.207 42.059 -0.464 0.000 0.896 18 L HN 0.242 nan 8.230 nan 0.000 0.432 19 Q N -0.425 119.002 119.800 -0.621 0.000 2.124 19 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 19 Q C 2.322 178.134 176.000 -0.314 0.000 0.977 19 Q CA 1.577 57.094 55.803 -0.476 0.000 0.850 19 Q CB -0.652 27.780 28.738 -0.510 0.000 0.901 19 Q HN 0.662 nan 8.270 nan 0.000 0.429 20 A N 0.388 123.057 122.820 -0.252 0.000 1.883 20 A HA -0.241 4.080 4.320 0.001 0.000 0.217 20 A C 2.028 179.532 177.584 -0.134 0.000 1.186 20 A CA 1.601 53.553 52.037 -0.142 0.000 0.624 20 A CB -1.049 17.898 19.000 -0.090 0.000 0.822 20 A HN 0.431 nan 8.150 nan 0.000 0.444 21 Y N -0.084 120.024 120.300 -0.319 0.000 2.114 21 Y HA -0.278 4.272 4.550 0.001 0.000 0.282 21 Y C 1.956 177.703 175.900 -0.255 0.000 1.165 21 Y CA 2.013 59.934 58.100 -0.298 0.000 1.148 21 Y CB -0.562 37.665 38.460 -0.388 0.000 0.972 21 Y HN 0.278 nan 8.280 nan 0.000 0.504 22 F N -0.102 119.528 119.950 -0.534 0.000 2.126 22 F HA -0.211 4.316 4.527 0.001 0.000 0.299 22 F C 2.735 178.290 175.800 -0.408 0.000 1.096 22 F CA 1.477 58.985 58.000 -0.820 0.000 1.255 22 F CB -1.521 37.102 39.000 -0.628 0.000 0.997 22 F HN -0.004 nan 8.300 nan 0.000 0.479 23 S N 0.483 116.149 115.700 -0.056 0.000 2.356 23 S HA -0.151 4.319 4.470 0.001 0.000 0.223 23 S C 2.263 176.844 174.600 -0.030 0.000 1.032 23 S CA 1.086 59.274 58.200 -0.019 0.000 1.005 23 S CB -0.659 62.530 63.200 -0.018 0.000 0.867 23 S HN 0.286 nan 8.310 nan 0.000 0.449 24 L N 1.364 122.535 121.223 -0.086 0.000 2.083 24 L HA -0.146 4.195 4.340 0.001 0.000 0.209 24 L C 2.767 179.595 176.870 -0.070 0.000 1.083 24 L CA 0.939 55.739 54.840 -0.065 0.000 0.752 24 L CB -0.501 41.516 42.059 -0.069 0.000 0.899 24 L HN 0.285 nan 8.230 nan 0.000 0.433 25 Q N -0.439 119.262 119.800 -0.165 0.000 2.119 25 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 25 Q C 2.464 178.522 176.000 0.097 0.000 0.972 25 Q CA 1.220 56.993 55.803 -0.049 0.000 0.847 25 Q CB -0.392 28.313 28.738 -0.054 0.000 0.903 25 Q HN 0.399 nan 8.270 nan 0.000 0.433 26 V N 1.399 121.377 119.914 0.107 0.000 2.295 26 V HA -0.253 3.867 4.120 0.001 0.000 0.246 26 V C 2.363 178.575 176.094 0.198 0.000 1.049 26 V CA 1.501 63.888 62.300 0.145 0.000 1.024 26 V CB -0.599 31.307 31.823 0.139 0.000 0.648 26 V HN 0.259 nan 8.190 nan 0.000 0.447 27 I N 0.104 120.755 120.570 0.135 0.000 2.208 27 I HA -0.276 3.895 4.170 0.001 0.000 0.245 27 I C 2.726 178.920 176.117 0.128 0.000 1.097 27 I CA 1.920 63.294 61.300 0.123 0.000 1.363 27 I CB -0.468 37.576 38.000 0.073 0.000 1.051 27 I HN 0.341 nan 8.210 nan 0.000 0.413 28 S N 0.467 116.234 115.700 0.112 0.000 2.368 28 S HA -0.165 4.305 4.470 0.001 0.000 0.225 28 S C 2.215 176.924 174.600 0.180 0.000 1.030 28 S CA 1.386 59.653 58.200 0.111 0.000 0.999 28 S CB -0.209 63.040 63.200 0.081 0.000 0.844 28 S HN 0.472 nan 8.310 nan 0.000 0.459 29 A N 1.695 124.674 122.820 0.266 0.000 1.933 29 A HA -0.045 4.276 4.320 0.001 0.000 0.218 29 A C 2.218 180.136 177.584 0.556 0.000 1.175 29 A CA 1.280 53.602 52.037 0.475 0.000 0.628 29 A CB -0.599 18.654 19.000 0.422 0.000 0.814 29 A HN 0.607 nan 8.150 nan 0.000 0.444 30 R N -0.626 120.127 120.500 0.422 0.000 2.083 30 R HA -0.209 4.131 4.340 0.001 0.000 0.237 30 R C 2.500 178.844 176.300 0.072 0.000 1.137 30 R CA 1.978 58.175 56.100 0.163 0.000 0.951 30 R CB -0.383 29.998 30.300 0.135 0.000 0.851 30 R HN 0.703 nan 8.270 nan 0.000 0.434 31 Q N -0.082 119.770 119.800 0.087 0.000 1.993 31 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 31 Q C 2.271 178.268 176.000 -0.004 0.000 0.984 31 Q CA 1.793 57.615 55.803 0.031 0.000 0.837 31 Q CB -0.238 28.519 28.738 0.031 0.000 0.902 31 Q HN 0.382 nan 8.270 nan 0.000 0.423 32 A N 0.149 122.968 122.820 -0.002 0.000 1.908 32 A HA -0.162 4.158 4.320 0.001 0.000 0.218 32 A C 1.504 178.879 177.584 -0.348 0.000 1.181 32 A CA 1.428 53.351 52.037 -0.189 0.000 0.627 32 A CB -0.571 18.276 19.000 -0.255 0.000 0.818 32 A HN 0.387 nan 8.150 nan 0.000 0.445 33 F N -1.404 118.537 119.950 -0.016 0.000 2.695 33 F HA 0.276 4.804 4.527 0.001 0.000 0.303 33 F C 0.703 176.418 175.800 -0.141 0.000 1.091 33 F CA -0.125 57.837 58.000 -0.063 0.000 1.300 33 F CB 0.418 39.394 39.000 -0.041 0.000 1.071 33 F HN 0.040 nan 8.300 nan 0.000 0.578 34 R N 0.351 120.842 120.500 -0.014 0.000 3.333 34 R HA -0.147 4.193 4.340 0.001 0.000 0.256 34 R C -1.073 175.148 176.300 -0.133 0.000 1.010 34 R CA 0.219 56.280 56.100 -0.064 0.000 0.680 34 R CB -2.624 27.645 30.300 -0.051 0.000 1.102 34 R HN 0.073 nan 8.270 nan 0.000 0.440 35 V N 1.512 121.273 119.914 -0.256 0.000 2.304 35 V HA 0.178 4.299 4.120 0.001 0.000 0.269 35 V C 0.699 176.625 176.094 -0.280 0.000 1.036 35 V CA -0.312 61.740 62.300 -0.414 0.000 0.840 35 V CB 1.787 32.983 31.823 -1.045 0.000 1.036 35 V HN 0.238 nan 8.190 nan 0.000 0.466 36 S N 6.861 122.461 115.700 -0.166 0.000 2.562 36 S HA 0.472 4.943 4.470 0.001 0.000 0.275 36 S C -2.370 172.183 174.600 -0.079 0.000 1.281 36 S CA -1.040 57.103 58.200 -0.095 0.000 1.045 36 S CB 1.082 64.245 63.200 -0.063 0.000 0.962 36 S HN 0.508 nan 8.310 nan 0.000 0.503 37 P HA 0.101 nan 4.420 nan 0.000 0.266 37 P C -1.640 175.646 177.300 -0.024 0.000 1.193 37 P CA -0.823 62.265 63.100 -0.019 0.000 0.770 37 P CB -0.040 31.666 31.700 0.010 0.000 0.836 38 P HA 0.091 nan 4.420 nan 0.000 0.253 38 P C -0.156 177.120 177.300 -0.040 0.000 1.260 38 P CA 0.297 63.387 63.100 -0.017 0.000 0.800 38 P CB 0.372 32.066 31.700 -0.009 0.000 1.162 39 L N 1.046 122.229 121.223 -0.067 0.000 2.453 39 L HA 0.109 4.450 4.340 0.001 0.000 0.272 39 L C 1.411 178.204 176.870 -0.128 0.000 1.182 39 L CA 0.461 55.242 54.840 -0.098 0.000 0.858 39 L CB 0.520 42.504 42.059 -0.125 0.000 1.120 39 L HN 0.012 nan 8.230 nan 0.000 0.474 40 T N -3.088 111.367 114.554 -0.166 0.000 3.200 40 T HA 0.152 4.503 4.350 0.001 0.000 0.284 40 T C 0.303 174.898 174.700 -0.174 0.000 1.009 40 T CA -0.201 61.693 62.100 -0.344 0.000 0.907 40 T CB -0.013 68.407 68.868 -0.747 0.000 1.120 40 T HN 0.645 nan 8.240 nan 0.000 0.534 41 T N -1.773 112.747 114.554 -0.056 0.000 2.924 41 T HA 0.876 5.226 4.350 0.001 0.000 0.291 41 T C 0.215 174.911 174.700 -0.007 0.000 1.045 41 T CA -0.340 61.763 62.100 0.006 0.000 1.015 41 T CB 2.048 70.902 68.868 -0.024 0.000 1.103 41 T HN 0.636 nan 8.240 nan 0.000 0.496 42 G N 0.683 109.504 108.800 0.035 0.000 2.392 42 G HA2 0.554 4.515 3.960 0.001 0.000 0.260 42 G HA3 0.554 4.515 3.960 0.001 0.000 0.260 42 G C -3.152 171.751 174.900 0.005 0.000 1.226 42 G CA -0.836 44.248 45.100 -0.027 0.000 0.913 42 G HN 0.772 nan 8.290 nan 0.000 0.483 43 P HA 0.264 nan 4.420 nan 0.000 0.269 43 P C -2.095 175.151 177.300 -0.090 0.000 1.215 43 P CA -0.863 62.216 63.100 -0.035 0.000 0.780 43 P CB 0.798 32.495 31.700 -0.006 0.000 0.898 44 P HA -0.216 nan 4.420 nan 0.000 0.216 44 P C 1.516 178.703 177.300 -0.189 0.000 1.154 44 P CA 1.626 64.669 63.100 -0.094 0.000 0.865 44 P CB -0.012 31.656 31.700 -0.053 0.000 0.789 45 E N -1.773 118.286 120.200 -0.235 0.000 2.153 45 E HA -0.209 4.141 4.350 0.001 0.000 0.194 45 E C 1.747 177.983 176.600 -0.608 0.000 0.988 45 E CA 0.749 56.942 56.400 -0.344 0.000 0.811 45 E CB -0.520 29.076 29.700 -0.174 0.000 0.746 45 E HN 0.161 nan 8.360 nan 0.000 0.466 46 F N 1.554 120.940 119.950 -0.941 0.000 2.128 46 F HA -0.021 4.506 4.527 0.001 0.000 0.295 46 F C 1.864 177.449 175.800 -0.358 0.000 1.100 46 F CA 1.456 59.002 58.000 -0.756 0.000 1.260 46 F CB -0.073 38.523 39.000 -0.672 0.000 1.009 46 F HN -0.024 nan 8.300 nan 0.000 0.476 47 E N 0.236 120.199 120.200 -0.395 0.000 2.118 47 E HA -0.226 4.125 4.350 0.001 0.000 0.195 47 E C 2.293 178.640 176.600 -0.422 0.000 0.992 47 E CA 1.234 57.440 56.400 -0.324 0.000 0.804 47 E CB -0.239 29.405 29.700 -0.092 0.000 0.741 47 E HN 0.471 nan 8.360 nan 0.000 0.458 48 R N 0.462 120.678 120.500 -0.474 0.000 2.081 48 R HA -0.119 4.221 4.340 0.001 0.000 0.235 48 R C 2.459 178.190 176.300 -0.947 0.000 1.131 48 R CA 1.184 56.843 56.100 -0.736 0.000 0.960 48 R CB -0.371 29.622 30.300 -0.512 0.000 0.856 48 R HN 0.076 nan 8.270 nan 0.000 0.436 49 V N 0.263 119.732 119.914 -0.742 0.000 2.307 49 V HA -0.267 3.854 4.120 0.001 0.000 0.245 49 V C 2.000 177.768 176.094 -0.543 0.000 1.045 49 V CA 1.715 63.604 62.300 -0.685 0.000 1.024 49 V CB -0.699 30.855 31.823 -0.449 0.000 0.651 49 V HN 0.282 nan 8.190 nan 0.000 0.449 50 Y N 1.459 121.315 120.300 -0.740 0.000 2.097 50 Y HA -0.242 4.308 4.550 0.001 0.000 0.282 50 Y C 2.742 178.435 175.900 -0.345 0.000 1.152 50 Y CA 1.829 59.608 58.100 -0.536 0.000 1.136 50 Y CB -0.225 37.820 38.460 -0.691 0.000 0.975 50 Y HN 0.012 nan 8.280 nan 0.000 0.498 51 R N 0.489 120.680 120.500 -0.515 0.000 2.092 51 R HA -0.057 4.284 4.340 0.001 0.000 0.231 51 R C 2.487 178.564 176.300 -0.372 0.000 1.119 51 R CA 1.096 56.935 56.100 -0.435 0.000 0.970 51 R CB -1.440 28.713 30.300 -0.244 0.000 0.864 51 R HN 0.528 nan 8.270 nan 0.000 0.440 52 A N 1.229 123.658 122.820 -0.652 0.000 1.902 52 A HA -0.200 4.121 4.320 0.001 0.000 0.217 52 A C 2.178 179.748 177.584 -0.024 0.000 1.181 52 A CA 1.426 53.265 52.037 -0.329 0.000 0.623 52 A CB -0.439 18.081 19.000 -0.799 0.000 0.818 52 A HN 0.287 nan 8.150 nan 0.000 0.443 53 Q N 0.136 119.896 119.800 -0.066 0.000 2.046 53 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 53 Q C 2.085 178.046 176.000 -0.064 0.000 0.975 53 Q CA 2.142 57.936 55.803 -0.016 0.000 0.836 53 Q CB -0.345 28.407 28.738 0.023 0.000 0.896 53 Q HN 0.392 nan 8.270 nan 0.000 0.428 54 V N 1.812 121.589 119.914 -0.227 0.000 2.343 54 V HA -0.257 3.864 4.120 0.001 0.000 0.247 54 V C 2.273 178.367 176.094 -0.000 0.000 1.051 54 V CA 2.046 64.231 62.300 -0.191 0.000 1.036 54 V CB -0.915 30.660 31.823 -0.414 0.000 0.654 54 V HN 0.466 nan 8.190 nan 0.000 0.451 55 N N -0.589 118.153 118.700 0.070 0.000 2.084 55 N HA -0.194 4.546 4.740 0.001 0.000 0.190 55 N C 1.833 177.487 175.510 0.240 0.000 1.030 55 N CA 2.154 55.328 53.050 0.206 0.000 0.849 55 N CB -0.328 38.337 38.487 0.295 0.000 1.012 55 N HN 0.468 nan 8.380 nan 0.000 0.423 56 C N -0.507 118.886 119.300 0.155 0.000 2.413 56 C HA -0.064 4.396 4.460 0.001 0.000 0.276 56 C C 2.888 178.062 174.990 0.308 0.000 1.236 56 C CA 0.891 60.025 59.018 0.193 0.000 1.735 56 C CB -1.293 26.541 27.740 0.157 0.000 2.031 56 C HN 0.487 nan 8.230 nan 0.000 0.474 57 S N 0.223 116.056 115.700 0.222 0.000 2.370 57 S HA -0.192 4.278 4.470 0.001 0.000 0.226 57 S C 1.728 176.468 174.600 0.232 0.000 1.033 57 S CA 1.436 59.758 58.200 0.205 0.000 1.011 57 S CB -0.372 62.889 63.200 0.103 0.000 0.852 57 S HN 0.687 nan 8.310 nan 0.000 0.457 58 E N -0.348 119.960 120.200 0.179 0.000 2.077 58 E HA -0.144 4.207 4.350 0.001 0.000 0.193 58 E C 1.505 178.128 176.600 0.037 0.000 0.989 58 E CA 1.200 57.642 56.400 0.070 0.000 0.800 58 E CB -0.167 29.519 29.700 -0.023 0.000 0.746 58 E HN 0.630 nan 8.360 nan 0.000 0.452 59 Y N -1.081 119.300 120.300 0.136 0.000 2.519 59 Y HA -0.069 4.482 4.550 0.001 0.000 0.287 59 Y C 1.820 177.861 175.900 0.235 0.000 1.128 59 Y CA 0.121 58.307 58.100 0.143 0.000 1.282 59 Y CB 0.021 38.568 38.460 0.145 0.000 1.027 59 Y HN 0.059 nan 8.280 nan 0.000 0.551 60 F N 2.253 122.393 119.950 0.316 0.000 2.091 60 F HA -0.150 4.377 4.527 0.001 0.000 0.299 60 F C -0.880 175.082 175.800 0.270 0.000 1.103 60 F CA 1.117 59.322 58.000 0.342 0.000 1.228 60 F CB -1.378 37.791 39.000 0.282 0.000 0.984 60 F HN -0.020 nan 8.300 nan 0.000 0.477 61 P HA -0.119 nan 4.420 nan 0.000 0.221 61 P C 1.962 179.201 177.300 -0.102 0.000 1.150 61 P CA 1.436 64.498 63.100 -0.064 0.000 0.800 61 P CB -0.153 31.553 31.700 0.010 0.000 0.787 62 L N -2.139 119.057 121.223 -0.046 0.000 2.027 62 L HA -0.124 4.216 4.340 0.001 0.000 0.206 62 L C 2.435 179.235 176.870 -0.116 0.000 1.074 62 L CA 1.340 56.133 54.840 -0.078 0.000 0.745 62 L CB -1.194 40.827 42.059 -0.062 0.000 0.898 62 L HN -0.045 nan 8.230 nan 0.000 0.433 63 F N 1.380 121.167 119.950 -0.270 0.000 2.065 63 F HA -0.258 4.270 4.527 0.001 0.000 0.298 63 F C 2.235 177.867 175.800 -0.281 0.000 1.112 63 F CA 1.635 59.389 58.000 -0.409 0.000 1.212 63 F CB -0.459 38.239 39.000 -0.503 0.000 0.975 63 F HN -0.136 nan 8.300 nan 0.000 0.476 64 L N 0.087 120.883 121.223 -0.711 0.000 2.017 64 L HA -0.209 4.131 4.340 0.001 0.000 0.208 64 L C 2.886 179.615 176.870 -0.234 0.000 1.073 64 L CA 1.306 55.783 54.840 -0.604 0.000 0.745 64 L CB -1.405 40.400 42.059 -0.423 0.000 0.894 64 L HN 0.319 nan 8.230 nan 0.000 0.432 65 A N 0.300 123.008 122.820 -0.188 0.000 1.883 65 A HA -0.260 4.060 4.320 0.001 0.000 0.217 65 A C 2.436 179.990 177.584 -0.049 0.000 1.186 65 A CA 2.670 54.657 52.037 -0.084 0.000 0.624 65 A CB -1.031 17.917 19.000 -0.087 0.000 0.822 65 A HN 0.551 nan 8.150 nan 0.000 0.444 66 T N -2.455 112.024 114.554 -0.124 0.000 2.942 66 T HA -0.023 4.328 4.350 0.001 0.000 0.265 66 T C 1.789 176.423 174.700 -0.109 0.000 1.062 66 T CA 1.164 63.209 62.100 -0.091 0.000 1.139 66 T CB -0.463 68.342 68.868 -0.105 0.000 0.883 66 T HN 0.241 nan 8.240 nan 0.000 0.468 67 L N -0.042 121.027 121.223 -0.258 0.000 1.990 67 L HA 0.061 4.401 4.340 0.001 0.000 0.213 67 L C 2.272 178.991 176.870 -0.252 0.000 1.072 67 L CA 1.814 56.457 54.840 -0.328 0.000 0.755 67 L CB -0.928 40.725 42.059 -0.678 0.000 0.889 67 L HN 0.357 nan 8.230 nan 0.000 0.432 68 W N -1.093 120.100 121.300 -0.178 0.000 2.381 68 W HA -0.096 4.565 4.660 0.001 0.000 0.301 68 W C 2.536 179.058 176.519 0.006 0.000 1.205 68 W CA 1.615 58.909 57.345 -0.086 0.000 1.285 68 W CB -0.789 28.612 29.460 -0.098 0.000 1.133 68 W HN -0.066 nan 8.180 nan 0.000 0.521 69 V N 0.554 120.609 119.914 0.235 0.000 2.295 69 V HA -0.302 3.818 4.120 0.001 0.000 0.246 69 V C 2.312 178.567 176.094 0.267 0.000 1.049 69 V CA 2.088 64.547 62.300 0.265 0.000 1.024 69 V CB -1.633 30.271 31.823 0.136 0.000 0.648 69 V HN 0.221 nan 8.190 nan 0.000 0.447 70 A N 0.537 123.444 122.820 0.144 0.000 1.933 70 A HA -0.065 4.255 4.320 0.001 0.000 0.218 70 A C 2.403 180.094 177.584 0.177 0.000 1.175 70 A CA 1.859 53.994 52.037 0.164 0.000 0.628 70 A CB -1.171 17.868 19.000 0.064 0.000 0.814 70 A HN 0.534 nan 8.150 nan 0.000 0.444 71 G N -0.251 108.579 108.800 0.049 0.000 2.422 71 G HA2 -0.124 3.837 3.960 0.001 0.000 0.218 71 G HA3 -0.124 3.837 3.960 0.001 0.000 0.218 71 G C 1.475 176.360 174.900 -0.026 0.000 1.140 71 G CA 1.136 46.215 45.100 -0.035 0.000 0.775 71 G HN 0.484 nan 8.290 nan 0.000 0.545 72 I N -1.189 119.392 120.570 0.019 0.000 2.480 72 I HA 0.128 4.299 4.170 0.001 0.000 0.251 72 I C 1.948 177.910 176.117 -0.258 0.000 1.124 72 I CA 0.603 61.830 61.300 -0.122 0.000 1.444 72 I CB 0.050 37.977 38.000 -0.122 0.000 1.098 72 I HN 0.077 nan 8.210 nan 0.000 0.428 73 F N -1.453 118.524 119.950 0.046 0.000 2.678 73 F HA 0.099 4.626 4.527 0.001 0.000 0.291 73 F C 1.730 177.599 175.800 0.116 0.000 1.123 73 F CA 0.416 58.447 58.000 0.050 0.000 1.395 73 F CB 0.121 39.150 39.000 0.048 0.000 1.121 73 F HN -0.069 nan 8.300 nan 0.000 0.592 74 F N -1.308 118.742 119.950 0.166 0.000 2.485 74 F HA 0.297 4.824 4.527 0.001 0.000 0.274 74 F C 0.233 176.127 175.800 0.157 0.000 0.963 74 F CA 0.497 58.585 58.000 0.146 0.000 1.169 74 F CB 0.492 39.575 39.000 0.137 0.000 1.145 74 F HN -0.232 nan 8.300 nan 0.000 0.682 75 H N 0.387 119.566 119.070 0.182 0.000 3.155 75 H HA 0.126 4.682 4.556 0.001 0.000 0.328 75 H C 0.159 175.541 175.328 0.091 0.000 1.059 75 H CA -0.122 55.955 56.048 0.048 0.000 1.378 75 H CB 1.421 31.209 29.762 0.044 0.000 1.998 75 H HN 0.410 nan 8.280 nan 0.000 0.480 76 E N 2.843 122.857 120.200 -0.309 0.000 2.051 76 E HA -0.100 4.251 4.350 0.001 0.000 0.192 76 E C 1.661 178.209 176.600 -0.087 0.000 0.991 76 E CA 1.463 57.743 56.400 -0.199 0.000 0.799 76 E CB -0.070 29.486 29.700 -0.241 0.000 0.748 76 E HN 0.828 nan 8.360 nan 0.000 0.449 77 G N 0.677 109.426 108.800 -0.085 0.000 2.402 77 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 77 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 77 G C 1.649 176.695 174.900 0.243 0.000 1.162 77 G CA 0.975 46.153 45.100 0.130 0.000 0.777 77 G HN 0.402 nan 8.290 nan 0.000 0.539 78 A N 1.197 124.305 122.820 0.480 0.000 1.902 78 A HA 0.248 4.569 4.320 0.001 0.000 0.217 78 A C 2.814 180.503 177.584 0.175 0.000 1.181 78 A CA 2.314 54.520 52.037 0.282 0.000 0.623 78 A CB -0.794 18.403 19.000 0.328 0.000 0.818 78 A HN 0.769 nan 8.150 nan 0.000 0.443 79 A N -0.168 122.751 122.820 0.164 0.000 1.902 79 A HA 0.175 4.496 4.320 0.001 0.000 0.217 79 A C 2.520 180.122 177.584 0.031 0.000 1.181 79 A CA 2.089 54.162 52.037 0.061 0.000 0.623 79 A CB -1.049 17.954 19.000 0.006 0.000 0.818 79 A HN 1.064 nan 8.150 nan 0.000 0.443 80 A N -0.435 122.392 122.820 0.012 0.000 1.902 80 A HA -0.056 4.265 4.320 0.001 0.000 0.217 80 A C 2.220 179.847 177.584 0.073 0.000 1.181 80 A CA 1.494 53.537 52.037 0.011 0.000 0.623 80 A CB -0.592 18.395 19.000 -0.021 0.000 0.818 80 A HN 0.476 nan 8.150 nan 0.000 0.443 81 L N -0.576 120.696 121.223 0.082 0.000 1.994 81 L HA -0.260 4.080 4.340 0.001 0.000 0.208 81 L C 2.745 179.682 176.870 0.112 0.000 1.071 81 L CA 1.678 56.572 54.840 0.090 0.000 0.745 81 L CB -0.498 41.611 42.059 0.085 0.000 0.892 81 L HN 0.546 nan 8.230 nan 0.000 0.431 82 C N -0.378 118.990 119.300 0.114 0.000 2.413 82 C HA -0.136 4.325 4.460 0.001 0.000 0.277 82 C C 2.785 177.901 174.990 0.210 0.000 1.265 82 C CA 0.673 59.773 59.018 0.137 0.000 1.752 82 C CB -1.827 25.976 27.740 0.106 0.000 1.998 82 C HN 0.731 nan 8.230 nan 0.000 0.489 83 G N 0.444 109.385 108.800 0.237 0.000 2.418 83 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 83 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 83 G C 1.578 176.674 174.900 0.326 0.000 1.158 83 G CA 0.520 45.877 45.100 0.427 0.000 0.771 83 G HN 0.529 nan 8.290 nan 0.000 0.545 84 L N 0.185 121.536 121.223 0.212 0.000 2.017 84 L HA -0.109 4.231 4.340 0.001 0.000 0.208 84 L C 3.037 180.006 176.870 0.166 0.000 1.073 84 L CA 0.647 55.580 54.840 0.155 0.000 0.745 84 L CB -0.506 41.612 42.059 0.098 0.000 0.894 84 L HN 0.102 nan 8.230 nan 0.000 0.432 85 V N -0.834 119.185 119.914 0.174 0.000 2.287 85 V HA -0.355 3.766 4.120 0.001 0.000 0.248 85 V C 2.223 178.417 176.094 0.167 0.000 1.053 85 V CA 2.037 64.450 62.300 0.188 0.000 1.027 85 V CB -0.725 31.195 31.823 0.162 0.000 0.646 85 V HN 0.425 nan 8.190 nan 0.000 0.447 86 Y N 0.532 120.859 120.300 0.046 0.000 2.114 86 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 86 Y C 2.205 178.039 175.900 -0.110 0.000 1.165 86 Y CA 1.868 59.938 58.100 -0.049 0.000 1.148 86 Y CB -0.284 38.125 38.460 -0.085 0.000 0.972 86 Y HN 0.154 nan 8.280 nan 0.000 0.504 87 L N -1.447 119.702 121.223 -0.124 0.000 2.093 87 L HA -0.174 4.167 4.340 0.001 0.000 0.208 87 L C 2.291 179.145 176.870 -0.026 0.000 1.085 87 L CA 1.155 55.897 54.840 -0.164 0.000 0.755 87 L CB -0.692 41.347 42.059 -0.033 0.000 0.904 87 L HN 0.275 nan 8.230 nan 0.000 0.435 88 F N 1.101 120.997 119.950 -0.090 0.000 2.146 88 F HA -0.139 4.389 4.527 0.001 0.000 0.298 88 F C 2.429 178.197 175.800 -0.054 0.000 1.096 88 F CA 0.922 58.893 58.000 -0.048 0.000 1.275 88 F CB -0.453 38.535 39.000 -0.020 0.000 1.008 88 F HN -0.013 nan 8.300 nan 0.000 0.480 89 A N 0.901 123.585 122.820 -0.228 0.000 1.908 89 A HA -0.190 4.131 4.320 0.001 0.000 0.218 89 A C 2.387 179.803 177.584 -0.280 0.000 1.181 89 A CA 1.489 53.339 52.037 -0.310 0.000 0.627 89 A CB -0.607 18.259 19.000 -0.223 0.000 0.818 89 A HN 0.298 nan 8.150 nan 0.000 0.445 90 R N -0.605 119.697 120.500 -0.331 0.000 2.073 90 R HA -0.053 4.288 4.340 0.001 0.000 0.234 90 R C 2.175 178.568 176.300 0.155 0.000 1.134 90 R CA 1.123 57.117 56.100 -0.175 0.000 0.952 90 R CB -1.233 28.903 30.300 -0.275 0.000 0.850 90 R HN 0.627 nan 8.270 nan 0.000 0.433 91 L N 0.927 122.268 121.223 0.196 0.000 2.021 91 L HA -0.263 4.078 4.340 0.001 0.000 0.215 91 L C 2.565 179.533 176.870 0.164 0.000 1.074 91 L CA 1.767 56.790 54.840 0.304 0.000 0.760 91 L CB -0.197 41.958 42.059 0.160 0.000 0.889 91 L HN 0.215 nan 8.230 nan 0.000 0.433 92 R N -1.563 118.885 120.500 -0.086 0.000 2.096 92 R HA -0.232 4.109 4.340 0.001 0.000 0.235 92 R C 2.177 178.450 176.300 -0.044 0.000 1.127 92 R CA 1.755 57.774 56.100 -0.134 0.000 0.968 92 R CB -0.604 29.498 30.300 -0.329 0.000 0.861 92 R HN 0.429 nan 8.270 nan 0.000 0.440 93 Y N 0.666 120.879 120.300 -0.144 0.000 2.145 93 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 93 Y C 2.060 177.912 175.900 -0.078 0.000 1.145 93 Y CA 1.575 59.588 58.100 -0.144 0.000 1.148 93 Y CB -0.436 37.910 38.460 -0.190 0.000 0.981 93 Y HN -0.016 nan 8.280 nan 0.000 0.507 94 F N 1.141 121.004 119.950 -0.145 0.000 2.102 94 F HA -0.228 4.300 4.527 0.001 0.000 0.298 94 F C 2.338 178.012 175.800 -0.211 0.000 1.105 94 F CA 2.194 59.997 58.000 -0.328 0.000 1.239 94 F CB -0.564 38.068 39.000 -0.614 0.000 0.991 94 F HN 0.118 nan 8.300 nan 0.000 0.474 95 Q N -0.037 119.817 119.800 0.090 0.000 2.084 95 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 95 Q C 2.495 178.416 176.000 -0.132 0.000 0.978 95 Q CA 1.421 57.236 55.803 0.019 0.000 0.844 95 Q CB -0.804 28.009 28.738 0.126 0.000 0.898 95 Q HN 0.615 nan 8.270 nan 0.000 0.426 96 G N 0.008 108.714 108.800 -0.157 0.000 2.414 96 G HA2 -0.281 3.679 3.960 0.001 0.000 0.215 96 G HA3 -0.281 3.679 3.960 0.001 0.000 0.215 96 G C 1.160 175.936 174.900 -0.208 0.000 1.188 96 G CA 0.490 45.485 45.100 -0.174 0.000 0.783 96 G HN 0.413 nan 8.290 nan 0.000 0.537 97 Y N 1.644 121.630 120.300 -0.523 0.000 2.151 97 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 97 Y C 3.094 178.703 175.900 -0.484 0.000 1.166 97 Y CA 0.978 58.733 58.100 -0.575 0.000 1.163 97 Y CB 0.008 37.943 38.460 -0.875 0.000 0.974 97 Y HN 0.302 nan 8.280 nan 0.000 0.511 98 A N 0.681 123.221 122.820 -0.466 0.000 1.940 98 A HA -0.241 4.079 4.320 0.001 0.000 0.219 98 A C 2.143 179.582 177.584 -0.241 0.000 1.176 98 A CA 1.898 53.653 52.037 -0.471 0.000 0.631 98 A CB -0.581 18.090 19.000 -0.548 0.000 0.814 98 A HN 0.531 nan 8.150 nan 0.000 0.446 99 R N -1.314 119.085 120.500 -0.168 0.000 2.090 99 R HA 0.114 4.454 4.340 0.001 0.000 0.228 99 R C 0.360 176.614 176.300 -0.078 0.000 1.110 99 R CA 1.072 57.115 56.100 -0.095 0.000 0.973 99 R CB -0.054 30.204 30.300 -0.070 0.000 0.869 99 R HN 0.409 nan 8.270 nan 0.000 0.440 100 S N -2.193 113.459 115.700 -0.079 0.000 2.560 100 S HA 0.401 4.872 4.470 0.001 0.000 0.283 100 S C 0.001 174.570 174.600 -0.050 0.000 1.141 100 S CA -0.205 57.960 58.200 -0.057 0.000 0.902 100 S CB 1.552 64.714 63.200 -0.064 0.000 1.104 100 S HN 0.160 nan 8.310 nan 0.000 0.454 101 A N 3.390 126.193 122.820 -0.028 0.000 1.908 101 A HA -0.134 4.186 4.320 0.001 0.000 0.218 101 A C 1.970 179.410 177.584 -0.239 0.000 1.181 101 A CA 1.937 53.903 52.037 -0.120 0.000 0.627 101 A CB -0.755 18.200 19.000 -0.074 0.000 0.818 101 A HN 0.827 nan 8.150 nan 0.000 0.445 102 Q N -0.766 118.944 119.800 -0.150 0.000 2.170 102 Q HA -0.122 4.218 4.340 0.001 0.000 0.203 102 Q C 1.617 177.514 176.000 -0.171 0.000 0.976 102 Q CA 1.105 56.822 55.803 -0.143 0.000 0.858 102 Q CB -0.239 28.448 28.738 -0.085 0.000 0.907 102 Q HN 0.464 nan 8.270 nan 0.000 0.433 103 L N 1.503 122.626 121.223 -0.166 0.000 2.465 103 L HA -0.093 4.247 4.340 0.001 0.000 0.224 103 L C 2.393 179.117 176.870 -0.243 0.000 1.145 103 L CA 1.293 56.033 54.840 -0.167 0.000 0.834 103 L CB -0.799 41.182 42.059 -0.130 0.000 0.944 103 L HN 0.323 nan 8.230 nan 0.000 0.451 104 R N -1.023 119.260 120.500 -0.361 0.000 2.189 104 R HA -0.094 4.247 4.340 0.001 0.000 0.223 104 R C 1.835 177.936 176.300 -0.332 0.000 1.092 104 R CA 0.979 56.777 56.100 -0.504 0.000 0.989 104 R CB -0.418 29.318 30.300 -0.941 0.000 0.876 104 R HN 0.310 nan 8.270 nan 0.000 0.457 105 L N 0.918 121.920 121.223 -0.369 0.000 2.023 105 L HA 0.003 4.344 4.340 0.001 0.000 0.205 105 L C 2.935 179.321 176.870 -0.805 0.000 1.073 105 L CA 1.231 55.718 54.840 -0.587 0.000 0.745 105 L CB -0.629 41.170 42.059 -0.435 0.000 0.900 105 L HN 0.310 nan 8.230 nan 0.000 0.435 106 A N 0.863 123.451 122.820 -0.386 0.000 1.851 106 A HA -0.146 4.174 4.320 0.001 0.000 0.216 106 A C -0.046 177.446 177.584 -0.154 0.000 1.195 106 A CA 2.068 53.997 52.037 -0.180 0.000 0.622 106 A CB -2.014 16.953 19.000 -0.055 0.000 0.831 106 A HN 0.307 nan 8.150 nan 0.000 0.444 107 P HA -0.097 nan 4.420 nan 0.000 0.221 107 P C 1.624 178.862 177.300 -0.103 0.000 1.150 107 P CA 0.866 63.902 63.100 -0.106 0.000 0.800 107 P CB -0.176 31.468 31.700 -0.092 0.000 0.787 108 L N -0.606 120.548 121.223 -0.115 0.000 2.012 108 L HA -0.189 4.152 4.340 0.001 0.000 0.210 108 L C 2.431 179.233 176.870 -0.113 0.000 1.073 108 L CA 2.039 56.759 54.840 -0.200 0.000 0.748 108 L CB -1.606 40.327 42.059 -0.210 0.000 0.891 108 L HN -0.152 nan 8.230 nan 0.000 0.431 109 Y N 0.001 120.286 120.300 -0.024 0.000 2.181 109 Y HA -0.089 4.462 4.550 0.001 0.000 0.288 109 Y C 2.648 178.558 175.900 0.017 0.000 1.146 109 Y CA 0.734 58.838 58.100 0.007 0.000 1.164 109 Y CB -1.693 36.776 38.460 0.015 0.000 0.982 109 Y HN 0.301 nan 8.280 nan 0.000 0.515 110 A N 0.092 122.994 122.820 0.137 0.000 1.902 110 A HA -0.215 4.105 4.320 0.001 0.000 0.217 110 A C 2.533 180.151 177.584 0.057 0.000 1.181 110 A CA 2.342 54.428 52.037 0.082 0.000 0.623 110 A CB -1.144 17.872 19.000 0.026 0.000 0.818 110 A HN 0.507 nan 8.150 nan 0.000 0.443 111 S N 0.137 115.818 115.700 -0.031 0.000 2.383 111 S HA 0.047 4.517 4.470 0.001 0.000 0.227 111 S C 2.107 176.777 174.600 0.117 0.000 1.026 111 S CA 1.355 59.523 58.200 -0.054 0.000 0.981 111 S CB -0.680 62.303 63.200 -0.362 0.000 0.818 111 S HN 0.914 nan 8.310 nan 0.000 0.472 112 A N 2.436 125.299 122.820 0.071 0.000 1.902 112 A HA -0.022 4.298 4.320 0.001 0.000 0.217 112 A C 2.418 180.154 177.584 0.253 0.000 1.181 112 A CA 1.316 53.420 52.037 0.112 0.000 0.623 112 A CB -0.646 18.477 19.000 0.205 0.000 0.818 112 A HN 0.584 nan 8.150 nan 0.000 0.443 113 R N -0.600 120.054 120.500 0.257 0.000 2.081 113 R HA -0.109 4.231 4.340 0.001 0.000 0.235 113 R C 2.476 178.909 176.300 0.222 0.000 1.131 113 R CA 1.293 57.545 56.100 0.254 0.000 0.960 113 R CB -0.467 29.935 30.300 0.170 0.000 0.856 113 R HN 0.518 nan 8.270 nan 0.000 0.436 114 A N 0.945 123.882 122.820 0.195 0.000 1.930 114 A HA -0.131 4.190 4.320 0.001 0.000 0.217 114 A C 2.042 179.723 177.584 0.162 0.000 1.175 114 A CA 0.929 53.082 52.037 0.193 0.000 0.627 114 A CB -0.329 18.817 19.000 0.243 0.000 0.815 114 A HN 0.186 nan 8.150 nan 0.000 0.443 115 L N -1.650 119.649 121.223 0.126 0.000 2.072 115 L HA -0.007 4.334 4.340 0.001 0.000 0.205 115 L C 2.147 178.991 176.870 -0.043 0.000 1.079 115 L CA 1.537 56.340 54.840 -0.062 0.000 0.752 115 L CB -0.791 41.149 42.059 -0.199 0.000 0.906 115 L HN 0.607 nan 8.230 nan 0.000 0.436 116 W N -1.261 120.068 121.300 0.048 0.000 2.363 116 W HA -0.232 4.428 4.660 0.001 0.000 0.296 116 W C 2.362 178.880 176.519 -0.002 0.000 1.212 116 W CA 0.510 57.870 57.345 0.024 0.000 1.260 116 W CB -0.258 29.217 29.460 0.026 0.000 1.131 116 W HN 0.175 nan 8.180 nan 0.000 0.530 117 L N 0.300 121.664 121.223 0.235 0.000 2.046 117 L HA -0.174 4.166 4.340 0.001 0.000 0.208 117 L C 2.108 178.999 176.870 0.035 0.000 1.077 117 L CA 1.830 56.731 54.840 0.103 0.000 0.747 117 L CB -1.129 40.975 42.059 0.074 0.000 0.896 117 L HN 0.022 nan 8.230 nan 0.000 0.432 118 L N -1.844 119.401 121.223 0.037 0.000 2.042 118 L HA -0.241 4.100 4.340 0.001 0.000 0.210 118 L C 2.445 179.315 176.870 -0.001 0.000 1.076 118 L CA 1.155 55.991 54.840 -0.006 0.000 0.749 118 L CB -0.628 41.418 42.059 -0.021 0.000 0.893 118 L HN 0.118 nan 8.230 nan 0.000 0.432 119 V N 0.026 119.964 119.914 0.040 0.000 2.287 119 V HA -0.333 3.788 4.120 0.001 0.000 0.248 119 V C 2.720 178.862 176.094 0.081 0.000 1.053 119 V CA 1.960 64.306 62.300 0.077 0.000 1.027 119 V CB -0.883 31.041 31.823 0.169 0.000 0.646 119 V HN 0.512 nan 8.190 nan 0.000 0.447 120 A N -0.442 122.426 122.820 0.080 0.000 1.930 120 A HA -0.107 4.214 4.320 0.001 0.000 0.217 120 A C 2.193 179.735 177.584 -0.070 0.000 1.175 120 A CA 1.591 53.640 52.037 0.020 0.000 0.627 120 A CB -0.463 18.538 19.000 0.003 0.000 0.815 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 L N -0.836 120.283 121.223 -0.174 0.000 2.056 121 L HA -0.177 4.164 4.340 0.001 0.000 0.207 121 L C 3.110 179.953 176.870 -0.046 0.000 1.078 121 L CA 1.051 55.663 54.840 -0.381 0.000 0.749 121 L CB -0.716 41.007 42.059 -0.559 0.000 0.901 121 L HN 0.435 nan 8.230 nan 0.000 0.433 122 A N 0.331 123.164 122.820 0.022 0.000 1.908 122 A HA -0.198 4.123 4.320 0.001 0.000 0.218 122 A C 2.550 180.185 177.584 0.084 0.000 1.181 122 A CA 1.918 54.009 52.037 0.089 0.000 0.627 122 A CB -0.695 18.335 19.000 0.050 0.000 0.818 122 A HN 0.409 nan 8.150 nan 0.000 0.445 123 A N -0.406 122.451 122.820 0.062 0.000 1.898 123 A HA -0.006 4.315 4.320 0.001 0.000 0.216 123 A C 2.182 179.828 177.584 0.104 0.000 1.181 123 A CA 1.464 53.541 52.037 0.066 0.000 0.620 123 A CB -0.586 18.449 19.000 0.058 0.000 0.819 123 A HN 0.469 nan 8.150 nan 0.000 0.442 124 L N -0.749 120.546 121.223 0.121 0.000 2.056 124 L HA -0.106 4.235 4.340 0.001 0.000 0.207 124 L C 2.839 179.877 176.870 0.280 0.000 1.078 124 L CA 1.079 56.033 54.840 0.189 0.000 0.749 124 L CB -0.788 41.392 42.059 0.203 0.000 0.901 124 L HN 0.490 nan 8.230 nan 0.000 0.433 125 G N 0.041 109.056 108.800 0.359 0.000 2.418 125 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 125 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 125 G C 1.635 176.704 174.900 0.280 0.000 1.158 125 G CA 0.483 45.809 45.100 0.377 0.000 0.771 125 G HN 0.212 nan 8.290 nan 0.000 0.545 126 L N -0.086 121.220 121.223 0.139 0.000 2.083 126 L HA 0.009 4.350 4.340 0.001 0.000 0.209 126 L C 2.901 179.932 176.870 0.268 0.000 1.083 126 L CA 0.434 55.321 54.840 0.078 0.000 0.752 126 L CB -0.346 41.715 42.059 0.003 0.000 0.899 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 L N -0.408 120.940 121.223 0.209 0.000 2.017 127 L HA -0.230 4.110 4.340 0.001 0.000 0.208 127 L C 2.858 179.838 176.870 0.183 0.000 1.073 127 L CA 1.353 56.309 54.840 0.194 0.000 0.745 127 L CB -0.655 41.486 42.059 0.137 0.000 0.894 127 L HN 0.277 nan 8.230 nan 0.000 0.432 128 A N -0.946 121.980 122.820 0.176 0.000 1.972 128 A HA -0.295 4.025 4.320 0.001 0.000 0.219 128 A C 2.032 179.686 177.584 0.117 0.000 1.169 128 A CA 1.890 54.008 52.037 0.135 0.000 0.635 128 A CB -0.759 18.323 19.000 0.136 0.000 0.810 128 A HN 0.536 nan 8.150 nan 0.000 0.446 129 H N -1.883 117.218 119.070 0.051 0.000 2.326 129 H HA -0.049 4.508 4.556 0.001 0.000 0.301 129 H C 1.435 176.661 175.328 -0.170 0.000 1.081 129 H CA 2.261 58.257 56.048 -0.087 0.000 1.334 129 H CB -0.187 29.460 29.762 -0.191 0.000 1.385 129 H HN 0.450 nan 8.280 nan 0.000 0.504 130 F N -1.275 118.691 119.950 0.028 0.000 2.374 130 F HA 0.058 4.586 4.527 0.001 0.000 0.291 130 F C 2.091 177.872 175.800 -0.031 0.000 1.084 130 F CA 0.141 58.124 58.000 -0.028 0.000 1.413 130 F CB -0.377 38.649 39.000 0.044 0.000 1.099 130 F HN 0.161 nan 8.300 nan 0.000 0.534 131 L N 1.306 122.634 121.223 0.174 0.000 2.017 131 L HA -0.069 4.272 4.340 0.001 0.000 0.208 131 L C -0.713 176.190 176.870 0.055 0.000 1.073 131 L CA 2.251 57.153 54.840 0.103 0.000 0.745 131 L CB -1.775 40.337 42.059 0.088 0.000 0.894 131 L HN -0.078 nan 8.230 nan 0.000 0.432 132 P HA -0.137 nan 4.420 nan 0.000 0.215 132 P C 1.591 178.892 177.300 0.001 0.000 1.157 132 P CA 1.997 65.101 63.100 0.006 0.000 0.863 132 P CB -0.188 31.504 31.700 -0.013 0.000 0.787 133 A N -0.029 122.784 122.820 -0.013 0.000 1.908 133 A HA -0.152 4.168 4.320 0.001 0.000 0.218 133 A C 2.330 179.928 177.584 0.024 0.000 1.181 133 A CA 2.255 54.290 52.037 -0.004 0.000 0.627 133 A CB -1.655 17.332 19.000 -0.021 0.000 0.818 133 A HN 0.197 nan 8.150 nan 0.000 0.445 134 A N -0.285 122.563 122.820 0.047 0.000 1.877 134 A HA -0.029 4.292 4.320 0.001 0.000 0.216 134 A C 2.177 179.777 177.584 0.026 0.000 1.186 134 A CA 1.492 53.555 52.037 0.042 0.000 0.620 134 A CB -0.598 18.433 19.000 0.053 0.000 0.822 134 A HN 0.474 nan 8.150 nan 0.000 0.443 135 L N -1.241 119.996 121.223 0.024 0.000 2.056 135 L HA -0.161 4.180 4.340 0.001 0.000 0.207 135 L C 2.782 179.659 176.870 0.011 0.000 1.078 135 L CA 1.672 56.522 54.840 0.017 0.000 0.749 135 L CB -0.481 41.588 42.059 0.017 0.000 0.901 135 L HN 0.458 nan 8.230 nan 0.000 0.433 136 R N 0.429 120.935 120.500 0.010 0.000 2.083 136 R HA -0.200 4.141 4.340 0.001 0.000 0.237 136 R C 2.344 178.648 176.300 0.007 0.000 1.137 136 R CA 1.634 57.738 56.100 0.006 0.000 0.951 136 R CB -0.271 30.031 30.300 0.002 0.000 0.851 136 R HN 0.340 nan 8.270 nan 0.000 0.434 137 A N 0.459 123.284 122.820 0.010 0.000 1.933 137 A HA -0.085 4.235 4.320 0.001 0.000 0.218 137 A C 2.326 179.915 177.584 0.008 0.000 1.175 137 A CA 1.624 53.667 52.037 0.010 0.000 0.628 137 A CB -0.729 18.279 19.000 0.014 0.000 0.814 137 A HN 0.557 nan 8.150 nan 0.000 0.444 138 A N -0.326 122.499 122.820 0.009 0.000 1.877 138 A HA -0.027 4.294 4.320 0.001 0.000 0.216 138 A C 2.183 179.770 177.584 0.005 0.000 1.186 138 A CA 1.485 53.526 52.037 0.006 0.000 0.620 138 A CB -0.609 18.395 19.000 0.007 0.000 0.822 138 A HN 0.451 nan 8.150 nan 0.000 0.443 139 L N -0.488 120.738 121.223 0.005 0.000 2.017 139 L HA -0.201 4.140 4.340 0.001 0.000 0.208 139 L C 2.601 179.473 176.870 0.003 0.000 1.073 139 L CA 1.293 56.136 54.840 0.004 0.000 0.745 139 L CB -0.503 41.559 42.059 0.004 0.000 0.894 139 L HN 0.395 nan 8.230 nan 0.000 0.432 140 L N -0.708 120.517 121.223 0.004 0.000 2.043 140 L HA -0.230 4.111 4.340 0.001 0.000 0.212 140 L C 2.635 179.506 176.870 0.003 0.000 1.075 140 L CA 1.527 56.369 54.840 0.003 0.000 0.752 140 L CB -1.377 40.684 42.059 0.004 0.000 0.891 140 L HN 0.401 nan 8.230 nan 0.000 0.432 141 G N -0.378 108.424 108.800 0.003 0.000 2.440 141 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 141 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 141 G C 1.629 176.531 174.900 0.002 0.000 1.154 141 G CA 0.331 45.433 45.100 0.003 0.000 0.767 141 G HN 0.185 nan 8.290 nan 0.000 0.552 142 R N -0.267 120.235 120.500 0.002 0.000 2.323 142 R HA 0.193 4.533 4.340 0.001 0.000 0.198 142 R C 2.178 178.479 176.300 0.002 0.000 0.988 142 R CA -0.007 56.094 56.100 0.002 0.000 1.041 142 R CB -0.475 29.826 30.300 0.002 0.000 0.926 142 R HN 0.404 nan 8.270 nan 0.000 0.476 143 L N 1.243 122.467 121.223 0.002 0.000 2.072 143 L HA -0.118 4.222 4.340 0.001 0.000 0.205 143 L C 2.340 179.211 176.870 0.001 0.000 1.079 143 L CA 1.446 56.287 54.840 0.002 0.000 0.752 143 L CB -0.125 41.935 42.059 0.002 0.000 0.906 143 L HN 0.046 nan 8.230 nan 0.000 0.436 144 R N -0.914 119.587 120.500 0.001 0.000 2.091 144 R HA -0.106 4.235 4.340 0.001 0.000 0.238 144 R C 1.339 177.639 176.300 0.001 0.000 1.136 144 R CA 1.360 57.461 56.100 0.001 0.000 0.959 144 R CB -2.013 28.287 30.300 0.001 0.000 0.856 144 R HN 0.510 nan 8.270 nan 0.000 0.437 145 T N 0.000 114.555 114.554 0.001 0.000 3.816 145 T HA 0.000 4.351 4.350 0.001 0.000 0.228 145 T CA 0.000 62.100 62.100 0.001 0.000 1.349 145 T CB 0.000 68.868 68.868 0.001 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658