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 1h0m_1_B DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDXXX XIDAVAAAAT DATA SEQUENCE IGQIHARISF LRTTPTAEDA AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.237 176.000 0.394 0.000 1.003 2 Q CA 0.000 55.950 55.803 0.245 0.000 1.022 2 Q CB 0.000 28.867 28.738 0.215 0.000 1.108 3 H N 0.751 119.919 119.070 0.163 0.000 2.508 3 H HA 0.216 4.772 4.556 -0.000 0.000 0.344 3 H C 0.341 175.565 175.328 -0.173 0.000 1.192 3 H CA -0.311 55.756 56.048 0.031 0.000 1.290 3 H CB 0.750 30.428 29.762 -0.140 0.000 1.571 3 H HN 0.897 nan 8.280 nan 0.000 0.555 4 W N 2.962 123.716 121.300 -0.910 0.000 2.467 4 W HA -0.041 4.619 4.660 0.000 0.000 0.275 4 W C 1.129 177.559 176.519 -0.149 0.000 1.239 4 W CA 0.006 56.856 57.345 -0.825 0.000 1.266 4 W CB -1.038 27.757 29.460 -1.108 0.000 1.112 4 W HN 0.390 nan 8.180 nan 0.000 0.576 5 L N 1.126 122.151 121.223 -0.330 0.000 2.083 5 L HA -0.202 4.138 4.340 0.000 0.000 0.209 5 L C 2.467 179.240 176.870 -0.161 0.000 1.083 5 L CA 1.625 56.251 54.840 -0.357 0.000 0.752 5 L CB -0.807 40.919 42.059 -0.556 0.000 0.899 5 L HN -0.157 nan 8.230 nan 0.000 0.433 6 D N 0.387 120.736 120.400 -0.086 0.000 2.092 6 D HA -0.184 4.456 4.640 0.000 0.000 0.193 6 D C 2.150 178.447 176.300 -0.004 0.000 0.994 6 D CA 1.280 55.257 54.000 -0.039 0.000 0.828 6 D CB -0.119 40.691 40.800 0.017 0.000 0.963 6 D HN 0.268 nan 8.370 nan 0.000 0.450 7 K N -0.032 120.399 120.400 0.052 0.000 2.147 7 K HA -0.102 4.218 4.320 0.000 0.000 0.205 7 K C 2.004 178.621 176.600 0.028 0.000 1.049 7 K CA 0.267 56.600 56.287 0.077 0.000 0.936 7 K CB -0.086 32.532 32.500 0.197 0.000 0.722 7 K HN 0.032 nan 8.250 nan 0.000 0.446 8 L N 1.199 122.423 121.223 0.001 0.000 2.093 8 L HA -0.120 4.220 4.340 0.000 0.000 0.208 8 L C 2.073 178.883 176.870 -0.101 0.000 1.085 8 L CA 1.843 56.643 54.840 -0.066 0.000 0.755 8 L CB -0.850 41.145 42.059 -0.106 0.000 0.904 8 L HN 0.112 nan 8.230 nan 0.000 0.435 9 T N -0.558 113.940 114.554 -0.093 0.000 2.720 9 T HA -0.172 4.178 4.350 0.000 0.000 0.268 9 T C 1.477 176.139 174.700 -0.064 0.000 1.037 9 T CA 1.582 63.630 62.100 -0.088 0.000 1.144 9 T CB -0.219 68.600 68.868 -0.083 0.000 0.864 9 T HN 0.355 nan 8.240 nan 0.000 0.444 10 D N 1.000 121.373 120.400 -0.044 0.000 2.084 10 D HA -0.054 4.586 4.640 0.000 0.000 0.194 10 D C 2.112 178.391 176.300 -0.036 0.000 0.990 10 D CA 0.692 54.674 54.000 -0.031 0.000 0.826 10 D CB -0.602 40.190 40.800 -0.014 0.000 0.971 10 D HN 0.176 nan 8.370 nan 0.000 0.453 11 L N 1.262 122.463 121.223 -0.037 0.000 2.137 11 L HA -0.189 4.151 4.340 0.000 0.000 0.213 11 L C 2.076 178.910 176.870 -0.060 0.000 1.085 11 L CA 1.763 56.576 54.840 -0.045 0.000 0.760 11 L CB -0.678 41.349 42.059 -0.054 0.000 0.893 11 L HN -0.021 nan 8.230 nan 0.000 0.434 12 A N -0.895 121.881 122.820 -0.073 0.000 2.024 12 A HA -0.048 4.272 4.320 0.000 0.000 0.220 12 A C 2.347 179.898 177.584 -0.055 0.000 1.164 12 A CA 1.645 53.636 52.037 -0.076 0.000 0.643 12 A CB -0.872 18.078 19.000 -0.083 0.000 0.806 12 A HN 0.597 nan 8.150 nan 0.000 0.451 13 A N -0.912 121.881 122.820 -0.044 0.000 2.095 13 A HA 0.352 4.672 4.320 0.000 0.000 0.212 13 A C 1.051 178.620 177.584 -0.025 0.000 1.162 13 A CA -0.147 51.870 52.037 -0.033 0.000 0.753 13 A CB -0.361 18.621 19.000 -0.030 0.000 0.840 13 A HN 0.525 nan 8.150 nan 0.000 0.468 14 I N 0.668 121.223 120.570 -0.026 0.000 3.115 14 I HA -0.130 4.040 4.170 0.000 0.000 0.315 14 I C 0.352 176.460 176.117 -0.014 0.000 1.211 14 I CA 0.757 62.046 61.300 -0.019 0.000 1.453 14 I CB 0.402 38.390 38.000 -0.021 0.000 1.307 14 I HN 0.450 nan 8.210 nan 0.000 0.568 15 E N 4.714 124.909 120.200 -0.008 0.000 2.248 15 E HA 0.510 4.860 4.350 0.000 0.000 0.267 15 E C -0.169 176.429 176.600 -0.003 0.000 0.877 15 E CA -0.139 56.258 56.400 -0.004 0.000 0.759 15 E CB 1.862 31.561 29.700 -0.002 0.000 1.182 15 E HN 0.799 nan 8.360 nan 0.000 0.418 16 G N 3.657 112.456 108.800 -0.002 0.000 2.509 16 G HA2 -0.058 3.902 3.960 0.000 0.000 0.175 16 G HA3 -0.058 3.902 3.960 0.000 0.000 0.175 16 G C 0.003 174.901 174.900 -0.004 0.000 1.539 16 G CA -0.104 44.995 45.100 -0.003 0.000 0.665 16 G HN 0.595 nan 8.290 nan 0.000 1.105 17 D N 1.104 121.503 120.400 -0.002 0.000 2.455 17 D HA 0.108 4.748 4.640 0.000 0.000 0.241 17 D C 1.530 177.830 176.300 -0.001 0.000 1.138 17 D CA 0.258 54.258 54.000 -0.002 0.000 0.877 17 D CB 1.079 41.880 40.800 0.002 0.000 1.187 17 D HN 0.318 nan 8.370 nan 0.000 0.451 18 E N 2.189 122.388 120.200 -0.002 0.000 2.068 18 E HA -0.328 4.022 4.350 0.000 0.000 0.207 18 E C 1.637 178.245 176.600 0.014 0.000 1.032 18 E CA 2.223 58.624 56.400 0.002 0.000 0.839 18 E CB -0.180 29.522 29.700 0.003 0.000 0.758 18 E HN 0.740 nan 8.360 nan 0.000 0.457 19 C N 0.445 119.757 119.300 0.019 0.000 2.413 19 C HA -0.134 4.326 4.460 0.000 0.000 0.276 19 C C 2.621 177.628 174.990 0.028 0.000 1.248 19 C CA 0.655 59.690 59.018 0.029 0.000 1.742 19 C CB -1.136 26.620 27.740 0.026 0.000 2.017 19 C HN 0.494 nan 8.230 nan 0.000 0.481 20 I N 0.529 121.110 120.570 0.018 0.000 2.194 20 I HA -0.237 3.933 4.170 0.000 0.000 0.246 20 I C 2.575 178.699 176.117 0.012 0.000 1.093 20 I CA 1.348 62.657 61.300 0.015 0.000 1.355 20 I CB -0.534 37.470 38.000 0.007 0.000 1.046 20 I HN 0.295 nan 8.210 nan 0.000 0.413 21 L N 1.132 122.358 121.223 0.005 0.000 1.961 21 L HA -0.207 4.133 4.340 0.000 0.000 0.210 21 L C 2.484 179.355 176.870 0.003 0.000 1.072 21 L CA 1.918 56.753 54.840 -0.008 0.000 0.749 21 L CB -0.765 41.282 42.059 -0.020 0.000 0.889 21 L HN 0.083 nan 8.230 nan 0.000 0.432 22 K N -1.156 119.265 120.400 0.036 0.000 2.089 22 K HA -0.207 4.113 4.320 0.000 0.000 0.210 22 K C 1.892 178.551 176.600 0.098 0.000 1.048 22 K CA 2.075 58.416 56.287 0.091 0.000 0.926 22 K CB -0.759 31.813 32.500 0.119 0.000 0.714 22 K HN 0.454 nan 8.250 nan 0.000 0.448 23 T N 0.563 115.161 114.554 0.073 0.000 2.674 23 T HA -0.125 4.225 4.350 0.000 0.000 0.265 23 T C 2.035 176.772 174.700 0.061 0.000 1.039 23 T CA 1.611 63.757 62.100 0.077 0.000 1.150 23 T CB -0.692 68.211 68.868 0.057 0.000 0.864 23 T HN 0.526 nan 8.240 nan 0.000 0.427 24 G N 1.335 110.152 108.800 0.028 0.000 2.469 24 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 24 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 24 G C 1.517 176.408 174.900 -0.015 0.000 1.136 24 G CA 0.668 45.776 45.100 0.012 0.000 0.759 24 G HN 0.436 nan 8.290 nan 0.000 0.562 25 L N 0.390 121.558 121.223 -0.091 0.000 2.017 25 L HA -0.063 4.277 4.340 0.000 0.000 0.208 25 L C 3.437 180.184 176.870 -0.205 0.000 1.073 25 L CA 1.128 55.765 54.840 -0.338 0.000 0.745 25 L CB -0.425 41.200 42.059 -0.723 0.000 0.894 25 L HN 0.326 nan 8.230 nan 0.000 0.432 26 A N -0.335 122.548 122.820 0.104 0.000 1.873 26 A HA -0.232 4.088 4.320 0.000 0.000 0.215 26 A C 1.948 179.666 177.584 0.224 0.000 1.186 26 A CA 1.831 54.053 52.037 0.308 0.000 0.616 26 A CB -0.600 18.575 19.000 0.292 0.000 0.823 26 A HN 0.374 nan 8.150 nan 0.000 0.442 27 D N 0.166 120.661 120.400 0.158 0.000 2.158 27 D HA -0.173 4.467 4.640 0.000 0.000 0.197 27 D C 1.857 178.294 176.300 0.229 0.000 0.995 27 D CA 1.513 55.609 54.000 0.160 0.000 0.846 27 D CB -0.307 40.560 40.800 0.111 0.000 0.941 27 D HN 0.576 nan 8.370 nan 0.000 0.456 28 I N 0.995 121.706 120.570 0.235 0.000 2.286 28 I HA -0.194 3.976 4.170 0.000 0.000 0.245 28 I C 2.609 179.039 176.117 0.521 0.000 1.104 28 I CA 0.745 62.273 61.300 0.380 0.000 1.397 28 I CB -0.279 37.891 38.000 0.283 0.000 1.072 28 I HN -0.096 nan 8.210 nan 0.000 0.417 29 A N 0.979 124.035 122.820 0.394 0.000 1.858 29 A HA -0.230 4.090 4.320 0.000 0.000 0.216 29 A C 2.010 179.846 177.584 0.420 0.000 1.190 29 A CA 2.029 54.337 52.037 0.451 0.000 0.617 29 A CB -0.632 18.622 19.000 0.423 0.000 0.827 29 A HN 0.334 nan 8.150 nan 0.000 0.443 30 D N -1.196 119.383 120.400 0.298 0.000 2.087 30 D HA -0.201 4.439 4.640 0.000 0.000 0.192 30 D C 1.731 178.100 176.300 0.115 0.000 0.993 30 D CA 1.939 56.045 54.000 0.178 0.000 0.828 30 D CB -0.757 40.126 40.800 0.138 0.000 0.968 30 D HN 0.726 nan 8.370 nan 0.000 0.448 31 H N -0.739 118.372 119.070 0.070 0.000 2.431 31 H HA -0.168 4.388 4.556 0.000 0.000 0.297 31 H C 1.456 176.588 175.328 -0.327 0.000 1.115 31 H CA 1.541 57.512 56.048 -0.129 0.000 1.277 31 H CB -0.221 29.440 29.762 -0.168 0.000 1.372 31 H HN 0.089 nan 8.280 nan 0.000 0.516 32 F N -1.073 118.915 119.950 0.064 0.000 2.749 32 F HA 0.275 4.801 4.527 -0.000 0.000 0.300 32 F C 1.552 177.120 175.800 -0.387 0.000 1.103 32 F CA 0.556 58.498 58.000 -0.096 0.000 1.342 32 F CB 0.826 39.862 39.000 0.060 0.000 1.098 32 F HN 0.301 nan 8.300 nan 0.000 0.586 33 G N 0.911 109.606 108.800 -0.175 0.000 2.520 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 33 G C -0.540 174.107 174.900 -0.422 0.000 1.140 33 G CA -0.691 44.241 45.100 -0.279 0.000 1.012 33 G HN 0.219 nan 8.290 nan 0.000 0.511 34 F N -0.256 119.698 119.950 0.007 0.000 2.507 34 F HA 0.463 4.990 4.527 -0.000 0.000 0.325 34 F C 1.782 177.589 175.800 0.013 0.000 1.116 34 F CA -0.328 57.659 58.000 -0.022 0.000 0.930 34 F CB 1.960 40.931 39.000 -0.048 0.000 1.146 34 F HN 0.042 nan 8.300 nan 0.000 0.447 35 T N 1.466 116.135 114.554 0.191 0.000 2.822 35 T HA 0.104 4.454 4.350 0.000 0.000 0.270 35 T C 0.688 175.476 174.700 0.146 0.000 1.064 35 T CA 1.474 63.636 62.100 0.103 0.000 1.131 35 T CB -0.264 68.618 68.868 0.022 0.000 0.858 35 T HN 0.909 nan 8.240 nan 0.000 0.483 36 G N -0.326 108.611 108.800 0.229 0.000 2.320 36 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 36 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 36 G C -2.138 172.913 174.900 0.253 0.000 1.306 36 G CA -0.769 44.494 45.100 0.272 0.000 0.836 36 G HN 0.306 nan 8.290 nan 0.000 0.517 37 Y N -1.449 118.911 120.300 0.100 0.000 2.545 37 Y HA 0.902 5.452 4.550 0.000 0.000 0.348 37 Y C -0.300 175.305 175.900 -0.491 0.000 1.002 37 Y CA -1.351 56.611 58.100 -0.229 0.000 1.039 37 Y CB 1.957 40.306 38.460 -0.186 0.000 1.271 37 Y HN 1.434 nan 8.280 nan 0.000 0.467 38 A N 2.970 125.326 122.820 -0.773 0.000 2.427 38 A HA 0.596 4.916 4.320 0.000 0.000 0.298 38 A C -2.529 174.785 177.584 -0.450 0.000 1.036 38 A CA -0.694 50.848 52.037 -0.825 0.000 0.701 38 A CB 0.851 19.158 19.000 -1.156 0.000 1.250 38 A HN 0.985 nan 8.150 nan 0.000 0.412 39 Y N 3.233 123.385 120.300 -0.246 0.000 2.331 39 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 39 Y C -1.496 174.422 175.900 0.031 0.000 0.960 39 Y CA -0.818 57.298 58.100 0.028 0.000 1.130 39 Y CB 1.107 39.757 38.460 0.317 0.000 1.164 39 Y HN 0.618 nan 8.280 nan 0.000 0.458 40 L N 6.211 127.112 121.223 -0.537 0.000 2.346 40 L HA 0.369 4.709 4.340 0.000 0.000 0.276 40 L C -1.308 175.234 176.870 -0.547 0.000 1.006 40 L CA -1.067 53.515 54.840 -0.429 0.000 0.817 40 L CB 1.747 43.669 42.059 -0.228 0.000 1.272 40 L HN 0.714 nan 8.230 nan 0.000 0.421 41 H N 4.277 123.105 119.070 -0.404 0.000 2.786 41 H HA 0.385 4.941 4.556 0.000 0.000 0.284 41 H C -0.755 174.481 175.328 -0.152 0.000 1.104 41 H CA -0.651 55.264 56.048 -0.222 0.000 1.339 41 H CB 0.476 30.234 29.762 -0.007 0.000 1.427 41 H HN 0.243 nan 8.280 nan 0.000 0.497 42 I N 4.674 124.980 120.570 -0.441 0.000 2.379 42 I HA 0.081 4.251 4.170 0.000 0.000 0.290 42 I C 1.039 176.866 176.117 -0.483 0.000 1.063 42 I CA 0.238 61.329 61.300 -0.349 0.000 1.351 42 I CB 0.909 38.805 38.000 -0.174 0.000 1.410 42 I HN 0.788 nan 8.210 nan 0.000 0.505 43 Q N 4.274 123.793 119.800 -0.469 0.000 2.093 43 Q HA 0.015 4.355 4.340 0.000 0.000 0.234 43 Q C 1.133 176.896 176.000 -0.395 0.000 0.988 43 Q CA 0.395 55.785 55.803 -0.688 0.000 0.855 43 Q CB 0.359 28.837 28.738 -0.434 0.000 1.026 43 Q HN 0.719 nan 8.270 nan 0.000 0.506 44 H N -0.771 118.159 119.070 -0.233 0.000 2.923 44 H HA 0.339 4.895 4.556 0.000 0.000 0.290 44 H C 0.983 176.307 175.328 -0.007 0.000 1.365 44 H CA 0.997 57.026 56.048 -0.032 0.000 1.982 44 H CB 0.471 30.268 29.762 0.058 0.000 1.551 44 H HN 0.042 nan 8.280 nan 0.000 0.591 45 R N 0.113 120.571 120.500 -0.070 0.000 2.365 45 R HA 0.049 4.389 4.340 0.000 0.000 0.223 45 R C 0.064 176.369 176.300 0.008 0.000 0.899 45 R CA -0.150 55.880 56.100 -0.115 0.000 1.059 45 R CB -0.036 30.193 30.300 -0.118 0.000 1.086 45 R HN 0.484 nan 8.270 nan 0.000 0.522 46 H N 1.236 120.290 119.070 -0.028 0.000 2.690 46 H HA 0.313 4.869 4.556 -0.000 0.000 0.314 46 H C -0.717 174.578 175.328 -0.055 0.000 1.069 46 H CA 0.155 56.186 56.048 -0.029 0.000 1.436 46 H CB 0.519 30.277 29.762 -0.007 0.000 1.462 46 H HN -0.067 nan 8.280 nan 0.000 0.511 47 I N 4.040 124.341 120.570 -0.449 0.000 2.608 47 I HA 0.142 4.312 4.170 0.000 0.000 0.295 47 I C -0.194 175.675 176.117 -0.414 0.000 1.049 47 I CA -0.605 60.469 61.300 -0.376 0.000 1.063 47 I CB 2.454 40.442 38.000 -0.020 0.000 1.248 47 I HN 0.532 nan 8.210 nan 0.000 0.424 48 T N 4.196 118.603 114.554 -0.245 0.000 2.861 48 T HA 0.765 5.115 4.350 0.000 0.000 0.287 48 T C -0.841 173.894 174.700 0.058 0.000 1.003 48 T CA -0.440 61.612 62.100 -0.080 0.000 0.977 48 T CB 1.748 70.620 68.868 0.008 0.000 0.996 48 T HN 0.678 nan 8.240 nan 0.000 0.448 49 A N 2.379 125.265 122.820 0.110 0.000 2.423 49 A HA 0.884 5.204 4.320 0.000 0.000 0.304 49 A C -1.296 176.393 177.584 0.176 0.000 1.104 49 A CA -0.622 51.500 52.037 0.141 0.000 0.757 49 A CB 1.692 20.769 19.000 0.129 0.000 1.313 49 A HN 0.642 nan 8.150 nan 0.000 0.423 50 V N 2.122 122.164 119.914 0.215 0.000 2.445 50 V HA 0.550 4.670 4.120 0.000 0.000 0.283 50 V C -0.488 175.656 176.094 0.082 0.000 1.014 50 V CA -0.207 62.218 62.300 0.208 0.000 0.852 50 V CB 1.240 33.242 31.823 0.298 0.000 1.021 50 V HN 1.094 nan 8.190 nan 0.000 0.435 51 T N 0.825 115.325 114.554 -0.089 0.000 2.901 51 T HA 0.378 4.728 4.350 0.000 0.000 0.293 51 T C 0.692 175.182 174.700 -0.349 0.000 1.084 51 T CA -0.639 61.199 62.100 -0.436 0.000 1.008 51 T CB 2.525 71.112 68.868 -0.468 0.000 1.170 51 T HN 0.455 nan 8.240 nan 0.000 0.509 52 N N -0.900 117.419 118.700 -0.635 0.000 2.415 52 N HA -0.005 4.735 4.740 0.000 0.000 0.174 52 N C -0.411 175.112 175.510 0.022 0.000 1.048 52 N CA -0.095 52.812 53.050 -0.238 0.000 0.895 52 N CB 0.133 38.425 38.487 -0.326 0.000 1.036 52 N HN 0.443 nan 8.380 nan 0.000 0.449 53 Y N 2.231 122.406 120.300 -0.208 0.000 2.960 53 Y HA -0.151 4.399 4.550 0.000 0.000 0.345 53 Y C 1.097 177.023 175.900 0.043 0.000 1.277 53 Y CA -0.157 57.916 58.100 -0.046 0.000 1.508 53 Y CB -0.344 38.097 38.460 -0.031 0.000 1.317 53 Y HN 0.151 nan 8.280 nan 0.000 0.639 54 H N 5.139 124.295 119.070 0.143 0.000 3.094 54 H HA -0.067 4.489 4.556 0.000 0.000 0.320 54 H C 1.508 176.914 175.328 0.130 0.000 1.000 54 H CA 0.792 56.930 56.048 0.151 0.000 1.413 54 H CB 0.574 30.500 29.762 0.273 0.000 1.405 54 H HN 0.767 nan 8.280 nan 0.000 0.586 55 R N 3.093 123.760 120.500 0.280 0.000 2.153 55 R HA -0.278 4.062 4.340 0.000 0.000 0.252 55 R C 1.479 177.983 176.300 0.341 0.000 1.158 55 R CA 1.936 58.197 56.100 0.269 0.000 0.975 55 R CB -0.221 30.185 30.300 0.177 0.000 0.871 55 R HN 0.486 nan 8.270 nan 0.000 0.450 56 Q N 0.402 120.533 119.800 0.551 0.000 1.994 56 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 56 Q C 1.764 177.831 176.000 0.113 0.000 0.976 56 Q CA 1.971 57.946 55.803 0.287 0.000 0.828 56 Q CB -0.679 28.258 28.738 0.331 0.000 0.894 56 Q HN 0.548 nan 8.270 nan 0.000 0.432 57 W N 1.054 122.021 121.300 -0.555 0.000 2.290 57 W HA -0.378 4.282 4.660 -0.000 0.000 0.323 57 W C 1.815 178.210 176.519 -0.207 0.000 1.260 57 W CA 1.718 58.674 57.345 -0.648 0.000 1.266 57 W CB -0.077 28.884 29.460 -0.832 0.000 1.149 57 W HN 0.332 nan 8.180 nan 0.000 0.482 58 Q N 0.095 119.897 119.800 0.004 0.000 1.900 58 Q HA -0.318 4.022 4.340 0.000 0.000 0.219 58 Q C 2.410 178.390 176.000 -0.032 0.000 1.012 58 Q CA 3.137 58.899 55.803 -0.069 0.000 0.876 58 Q CB -0.987 27.791 28.738 0.066 0.000 0.952 58 Q HN 0.314 nan 8.270 nan 0.000 0.419 59 S N 0.540 116.285 115.700 0.074 0.000 2.390 59 S HA -0.319 4.151 4.470 0.000 0.000 0.234 59 S C 2.173 176.783 174.600 0.017 0.000 1.063 59 S CA 2.389 60.644 58.200 0.092 0.000 1.108 59 S CB -1.640 61.622 63.200 0.103 0.000 0.975 59 S HN 0.694 nan 8.310 nan 0.000 0.442 60 T N -0.730 113.799 114.554 -0.042 0.000 2.674 60 T HA -0.220 4.130 4.350 0.000 0.000 0.265 60 T C 1.626 176.053 174.700 -0.455 0.000 1.039 60 T CA 1.376 63.387 62.100 -0.149 0.000 1.150 60 T CB -1.196 67.664 68.868 -0.012 0.000 0.864 60 T HN 0.407 nan 8.240 nan 0.000 0.427 61 Y N 1.056 120.868 120.300 -0.813 0.000 2.172 61 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 61 Y C 1.840 177.198 175.900 -0.903 0.000 1.209 61 Y CA 2.020 59.475 58.100 -1.074 0.000 1.171 61 Y CB -0.553 37.194 38.460 -1.188 0.000 0.965 61 Y HN 0.308 nan 8.280 nan 0.000 0.520 62 F N -0.219 119.606 119.950 -0.209 0.000 2.220 62 F HA -0.082 4.445 4.527 -0.000 0.000 0.290 62 F C 2.276 177.934 175.800 -0.237 0.000 1.080 62 F CA 1.201 59.101 58.000 -0.166 0.000 1.318 62 F CB -0.822 38.139 39.000 -0.064 0.000 1.063 62 F HN -0.020 nan 8.300 nan 0.000 0.498 63 D N 0.408 120.782 120.400 -0.044 0.000 2.104 63 D HA -0.162 4.478 4.640 0.000 0.000 0.194 63 D C 1.888 178.062 176.300 -0.210 0.000 0.994 63 D CA 1.160 55.109 54.000 -0.084 0.000 0.830 63 D CB -0.306 40.457 40.800 -0.061 0.000 0.959 63 D HN 0.142 nan 8.370 nan 0.000 0.452 64 K N 0.666 120.790 120.400 -0.460 0.000 2.525 64 K HA -0.004 4.316 4.320 0.000 0.000 0.192 64 K C 0.208 176.429 176.600 -0.632 0.000 1.029 64 K CA 0.051 55.952 56.287 -0.644 0.000 1.029 64 K CB 0.149 31.896 32.500 -1.255 0.000 0.814 64 K HN 0.234 nan 8.250 nan 0.000 0.503 65 K N 0.114 120.212 120.400 -0.503 0.000 3.257 65 K HA -0.178 4.142 4.320 0.000 0.000 0.270 65 K C 0.299 176.703 176.600 -0.325 0.000 0.984 65 K CA 0.263 56.367 56.287 -0.305 0.000 0.739 65 K CB -2.112 30.301 32.500 -0.145 0.000 1.351 65 K HN 0.211 nan 8.250 nan 0.000 0.463 66 F N 0.269 119.826 119.950 -0.655 0.000 2.802 66 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 66 F C 1.925 177.223 175.800 -0.838 0.000 1.168 66 F CA -0.022 57.436 58.000 -0.903 0.000 1.433 66 F CB 0.032 38.230 39.000 -1.336 0.000 1.115 66 F HN 0.286 nan 8.300 nan 0.000 0.582 67 E N 1.160 121.137 120.200 -0.373 0.000 2.085 67 E HA -0.238 4.112 4.350 0.000 0.000 0.194 67 E C 2.276 178.789 176.600 -0.145 0.000 0.994 67 E CA 1.394 57.723 56.400 -0.117 0.000 0.801 67 E CB -0.238 29.465 29.700 0.005 0.000 0.743 67 E HN 0.378 nan 8.360 nan 0.000 0.453 68 A N 0.308 123.035 122.820 -0.155 0.000 2.169 68 A HA 0.017 4.337 4.320 0.000 0.000 0.212 68 A C 1.851 179.319 177.584 -0.194 0.000 1.153 68 A CA 0.446 52.397 52.037 -0.142 0.000 0.756 68 A CB 0.090 19.026 19.000 -0.106 0.000 0.813 68 A HN 0.138 nan 8.150 nan 0.000 0.471 69 L N -0.718 120.330 121.223 -0.291 0.000 2.347 69 L HA 0.145 4.485 4.340 0.000 0.000 0.196 69 L C 0.075 176.537 176.870 -0.681 0.000 1.072 69 L CA 0.797 55.379 54.840 -0.430 0.000 0.817 69 L CB -0.958 40.841 42.059 -0.433 0.000 1.029 69 L HN 0.312 nan 8.230 nan 0.000 0.478 70 D N 1.610 121.439 120.400 -0.951 0.000 2.793 70 D HA -0.111 4.529 4.640 0.000 0.000 0.230 70 D C -1.723 174.321 176.300 -0.427 0.000 1.139 70 D CA -0.627 52.800 54.000 -0.954 0.000 0.838 70 D CB 1.300 41.865 40.800 -0.391 0.000 1.149 70 D HN 0.090 nan 8.370 nan 0.000 0.526 71 P HA -0.073 nan 4.420 nan 0.000 0.230 71 P C 1.337 178.635 177.300 -0.004 0.000 1.158 71 P CA 0.204 63.215 63.100 -0.149 0.000 0.769 71 P CB 0.445 32.069 31.700 -0.127 0.000 0.807 72 V N -1.088 118.833 119.914 0.012 0.000 2.379 72 V HA -0.130 3.990 4.120 0.000 0.000 0.243 72 V C 2.339 178.516 176.094 0.139 0.000 1.035 72 V CA 1.366 63.718 62.300 0.087 0.000 1.035 72 V CB -0.909 30.741 31.823 -0.290 0.000 0.673 72 V HN -0.048 nan 8.190 nan 0.000 0.457 73 V N 0.267 120.198 119.914 0.029 0.000 2.261 73 V HA -0.306 3.814 4.120 0.000 0.000 0.246 73 V C 2.448 178.551 176.094 0.014 0.000 1.047 73 V CA 2.500 64.820 62.300 0.032 0.000 1.015 73 V CB -0.633 31.191 31.823 0.001 0.000 0.642 73 V HN 0.560 nan 8.190 nan 0.000 0.446 74 K N 0.147 120.522 120.400 -0.042 0.000 2.020 74 K HA -0.304 4.016 4.320 0.000 0.000 0.212 74 K C 2.341 178.906 176.600 -0.058 0.000 1.050 74 K CA 2.340 58.590 56.287 -0.061 0.000 0.929 74 K CB -0.226 32.217 32.500 -0.096 0.000 0.714 74 K HN 0.288 nan 8.250 nan 0.000 0.443 75 R N 0.107 120.561 120.500 -0.078 0.000 2.091 75 R HA -0.116 4.224 4.340 0.000 0.000 0.238 75 R C 2.083 178.288 176.300 -0.159 0.000 1.136 75 R CA 1.603 57.577 56.100 -0.209 0.000 0.959 75 R CB -0.442 29.595 30.300 -0.439 0.000 0.856 75 R HN 0.335 nan 8.270 nan 0.000 0.437 76 A N 0.770 123.632 122.820 0.069 0.000 1.972 76 A HA -0.139 4.181 4.320 0.000 0.000 0.219 76 A C 2.067 179.707 177.584 0.093 0.000 1.169 76 A CA 1.324 53.491 52.037 0.216 0.000 0.635 76 A CB -0.440 18.736 19.000 0.294 0.000 0.810 76 A HN 0.325 nan 8.150 nan 0.000 0.446 77 R N -0.290 120.232 120.500 0.036 0.000 2.075 77 R HA -0.029 4.311 4.340 0.000 0.000 0.232 77 R C 1.403 177.708 176.300 0.008 0.000 1.126 77 R CA 1.545 57.655 56.100 0.017 0.000 0.963 77 R CB -0.350 29.947 30.300 -0.005 0.000 0.858 77 R HN 0.435 nan 8.270 nan 0.000 0.435 78 S N 0.091 115.781 115.700 -0.017 0.000 2.597 78 S HA 0.122 4.592 4.470 0.000 0.000 0.224 78 S C 0.199 174.786 174.600 -0.022 0.000 0.955 78 S CA -0.228 57.958 58.200 -0.023 0.000 0.933 78 S CB 0.105 63.279 63.200 -0.043 0.000 0.788 78 S HN 0.196 nan 8.310 nan 0.000 0.488 79 R N 0.792 121.291 120.500 -0.000 0.000 2.535 79 R HA 0.357 4.697 4.340 0.000 0.000 0.274 79 R C -1.914 174.460 176.300 0.123 0.000 1.090 79 R CA -0.461 55.657 56.100 0.030 0.000 0.930 79 R CB 0.673 30.934 30.300 -0.064 0.000 1.223 79 R HN -0.199 nan 8.270 nan 0.000 0.441 80 K N 2.718 123.210 120.400 0.152 0.000 3.205 80 K HA 0.280 4.600 4.320 0.000 0.000 0.202 80 K C -1.318 175.417 176.600 0.225 0.000 1.160 80 K CA -0.436 55.954 56.287 0.171 0.000 0.995 80 K CB 0.380 32.945 32.500 0.108 0.000 1.041 80 K HN 0.424 nan 8.250 nan 0.000 0.507 81 H N -0.108 119.066 119.070 0.174 0.000 2.930 81 H HA 0.313 4.869 4.556 0.000 0.000 0.371 81 H C -0.909 174.582 175.328 0.272 0.000 1.169 81 H CA -0.931 55.218 56.048 0.167 0.000 1.157 81 H CB 1.388 31.225 29.762 0.126 0.000 1.789 81 H HN 0.229 nan 8.280 nan 0.000 0.547 82 I N 5.013 125.800 120.570 0.362 0.000 2.710 82 I HA 0.078 4.248 4.170 0.000 0.000 0.286 82 I C -0.906 175.534 176.117 0.538 0.000 1.181 82 I CA 0.316 61.829 61.300 0.356 0.000 1.430 82 I CB -0.369 37.733 38.000 0.170 0.000 1.367 82 I HN 0.452 nan 8.210 nan 0.000 0.577 83 F N 4.083 124.196 119.950 0.270 0.000 2.654 83 F HA 0.613 5.140 4.527 -0.000 0.000 0.308 83 F C -0.871 175.079 175.800 0.251 0.000 1.108 83 F CA -0.790 57.354 58.000 0.240 0.000 0.957 83 F CB 1.020 40.152 39.000 0.219 0.000 1.309 83 F HN 0.441 nan 8.300 nan 0.000 0.446 84 T N 0.160 114.919 114.554 0.342 0.000 2.867 84 T HA 0.616 4.966 4.350 0.000 0.000 0.282 84 T C -1.209 173.686 174.700 0.325 0.000 1.000 84 T CA -0.508 61.671 62.100 0.132 0.000 1.042 84 T CB 1.372 70.270 68.868 0.050 0.000 0.973 84 T HN 0.947 nan 8.240 nan 0.000 0.465 85 W N 1.721 123.125 121.300 0.174 0.000 2.600 85 W HA 0.603 5.263 4.660 0.000 0.000 0.325 85 W C 0.464 177.017 176.519 0.057 0.000 1.034 85 W CA -1.337 56.131 57.345 0.205 0.000 1.226 85 W CB 1.343 30.973 29.460 0.282 0.000 1.379 85 W HN 0.705 nan 8.180 nan 0.000 0.466 86 S N 2.397 118.197 115.700 0.167 0.000 2.404 86 S HA 0.204 4.674 4.470 0.000 0.000 0.223 86 S C 1.873 176.468 174.600 -0.008 0.000 1.040 86 S CA 1.921 60.104 58.200 -0.028 0.000 0.957 86 S CB -0.560 62.586 63.200 -0.090 0.000 0.826 86 S HN 1.328 nan 8.310 nan 0.000 0.491 87 G N 0.871 109.731 108.800 0.100 0.000 2.396 87 G HA2 -0.362 3.598 3.960 0.000 0.000 0.242 87 G HA3 -0.362 3.598 3.960 0.000 0.000 0.242 87 G C 0.875 175.891 174.900 0.192 0.000 1.069 87 G CA 0.848 45.868 45.100 -0.133 0.000 0.633 87 G HN 0.578 nan 8.290 nan 0.000 0.517 88 E N -0.336 119.933 120.200 0.116 0.000 2.045 88 E HA 0.101 4.451 4.350 0.000 0.000 0.190 88 E C 1.954 178.708 176.600 0.256 0.000 0.968 88 E CA 0.350 56.840 56.400 0.150 0.000 0.813 88 E CB -0.003 29.743 29.700 0.076 0.000 0.780 88 E HN 0.735 nan 8.360 nan 0.000 0.455 89 H N 0.096 119.230 119.070 0.106 0.000 2.489 89 H HA -0.054 4.502 4.556 -0.000 0.000 0.295 89 H C 1.340 176.751 175.328 0.140 0.000 1.082 89 H CA 0.937 57.048 56.048 0.105 0.000 1.295 89 H CB 0.326 30.145 29.762 0.095 0.000 1.380 89 H HN 0.269 nan 8.280 nan 0.000 0.548 90 E N 0.339 120.741 120.200 0.338 0.000 2.478 90 E HA -0.044 4.306 4.350 0.000 0.000 0.194 90 E C 1.930 178.675 176.600 0.241 0.000 1.045 90 E CA -0.179 56.409 56.400 0.313 0.000 0.868 90 E CB 0.250 30.241 29.700 0.483 0.000 0.885 90 E HN 0.356 nan 8.360 nan 0.000 0.505 91 R N 0.786 121.427 120.500 0.234 0.000 2.090 91 R HA -0.058 4.282 4.340 0.000 0.000 0.228 91 R C -0.605 175.755 176.300 0.099 0.000 1.110 91 R CA 0.976 57.174 56.100 0.164 0.000 0.973 91 R CB -0.536 29.861 30.300 0.162 0.000 0.869 91 R HN 0.071 nan 8.270 nan 0.000 0.440 92 P HA -0.091 nan 4.420 nan 0.000 0.214 92 P C 0.228 177.554 177.300 0.042 0.000 1.163 92 P CA 1.275 64.406 63.100 0.053 0.000 0.883 92 P CB -0.087 31.635 31.700 0.038 0.000 0.788 93 T N 0.988 115.573 114.554 0.052 0.000 2.640 93 T HA 0.112 4.462 4.350 0.000 0.000 0.316 93 T C 0.721 175.434 174.700 0.022 0.000 1.036 93 T CA -0.462 61.660 62.100 0.036 0.000 1.009 93 T CB -0.414 68.483 68.868 0.048 0.000 1.017 93 T HN 0.071 nan 8.240 nan 0.000 0.530 94 L N -0.020 121.205 121.223 0.004 0.000 2.605 94 L HA 0.283 4.623 4.340 0.000 0.000 0.296 94 L C -0.235 176.617 176.870 -0.029 0.000 1.255 94 L CA -0.211 54.620 54.840 -0.015 0.000 0.879 94 L CB -0.195 41.847 42.059 -0.028 0.000 1.124 94 L HN 0.770 nan 8.230 nan 0.000 0.507 95 S N 0.900 116.578 115.700 -0.036 0.000 2.194 95 S HA 0.285 4.755 4.470 0.000 0.000 0.249 95 S C -0.289 174.287 174.600 -0.040 0.000 0.777 95 S CA -1.080 57.086 58.200 -0.056 0.000 0.947 95 S CB 0.732 63.908 63.200 -0.039 0.000 1.282 95 S HN 0.786 nan 8.310 nan 0.000 0.383 96 K N 1.835 122.205 120.400 -0.050 0.000 2.165 96 K HA 0.184 4.504 4.320 0.000 0.000 0.213 96 K C 0.561 177.146 176.600 -0.025 0.000 1.036 96 K CA 0.712 56.980 56.287 -0.031 0.000 0.981 96 K CB -0.569 31.912 32.500 -0.032 0.000 1.059 96 K HN 0.562 nan 8.250 nan 0.000 0.457 97 D N 1.649 122.029 120.400 -0.033 0.000 2.363 97 D HA -0.031 4.609 4.640 0.000 0.000 0.226 97 D C 1.542 177.817 176.300 -0.042 0.000 1.020 97 D CA 0.437 54.428 54.000 -0.014 0.000 0.892 97 D CB 0.061 40.858 40.800 -0.004 0.000 0.900 97 D HN 0.338 nan 8.370 nan 0.000 0.531 98 E N 0.760 120.903 120.200 -0.096 0.000 2.072 98 E HA -0.148 4.202 4.350 0.000 0.000 0.191 98 E C 2.059 178.593 176.600 -0.110 0.000 0.985 98 E CA 0.467 56.762 56.400 -0.175 0.000 0.801 98 E CB 0.050 29.614 29.700 -0.226 0.000 0.750 98 E HN 0.159 nan 8.360 nan 0.000 0.452 99 R N 0.728 121.203 120.500 -0.041 0.000 2.120 99 R HA -0.120 4.220 4.340 0.000 0.000 0.234 99 R C 2.185 178.526 176.300 0.068 0.000 1.123 99 R CA 1.181 57.298 56.100 0.027 0.000 0.975 99 R CB -0.111 30.208 30.300 0.032 0.000 0.866 99 R HN 0.122 nan 8.270 nan 0.000 0.446 100 A N 0.536 123.391 122.820 0.058 0.000 1.898 100 A HA -0.162 4.158 4.320 0.000 0.000 0.216 100 A C 1.895 179.546 177.584 0.111 0.000 1.181 100 A CA 1.070 53.156 52.037 0.083 0.000 0.620 100 A CB -0.741 18.309 19.000 0.084 0.000 0.819 100 A HN 0.488 nan 8.150 nan 0.000 0.442 101 F N -0.304 119.591 119.950 -0.092 0.000 2.025 101 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 101 F C 2.268 178.126 175.800 0.097 0.000 1.132 101 F CA 2.006 59.904 58.000 -0.170 0.000 1.191 101 F CB -0.814 37.945 39.000 -0.401 0.000 0.963 101 F HN 0.375 nan 8.300 nan 0.000 0.481 102 Y N 0.154 120.439 120.300 -0.024 0.000 2.241 102 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 102 Y C 2.248 178.075 175.900 -0.122 0.000 1.166 102 Y CA 0.798 58.849 58.100 -0.082 0.000 1.203 102 Y CB -0.393 38.132 38.460 0.107 0.000 0.977 102 Y HN 0.213 nan 8.280 nan 0.000 0.529 103 D N -1.219 119.243 120.400 0.103 0.000 2.085 103 D HA -0.183 4.457 4.640 0.000 0.000 0.199 103 D C 2.068 178.364 176.300 -0.007 0.000 0.981 103 D CA 1.259 55.280 54.000 0.036 0.000 0.834 103 D CB -0.465 40.363 40.800 0.047 0.000 0.992 103 D HN 0.192 nan 8.370 nan 0.000 0.457 104 H N 0.563 119.564 119.070 -0.113 0.000 2.426 104 H HA -0.014 4.542 4.556 0.000 0.000 0.298 104 H C 1.730 176.832 175.328 -0.377 0.000 1.107 104 H CA 1.702 57.679 56.048 -0.118 0.000 1.298 104 H CB -0.334 29.456 29.762 0.045 0.000 1.377 104 H HN 0.109 nan 8.280 nan 0.000 0.519 105 A N -0.851 121.653 122.820 -0.526 0.000 1.968 105 A HA -0.078 4.242 4.320 0.000 0.000 0.217 105 A C 2.748 180.040 177.584 -0.486 0.000 1.169 105 A CA 1.340 52.754 52.037 -1.039 0.000 0.638 105 A CB -0.782 17.714 19.000 -0.840 0.000 0.812 105 A HN 0.437 nan 8.150 nan 0.000 0.446 106 S N -0.068 115.479 115.700 -0.254 0.000 2.442 106 S HA -0.136 4.334 4.470 0.000 0.000 0.236 106 S C 1.118 175.614 174.600 -0.174 0.000 1.007 106 S CA 1.158 59.256 58.200 -0.169 0.000 0.965 106 S CB -0.540 62.596 63.200 -0.107 0.000 0.773 106 S HN 0.532 nan 8.310 nan 0.000 0.504 107 D N 0.078 120.370 120.400 -0.180 0.000 2.392 107 D HA 0.019 4.659 4.640 0.000 0.000 0.228 107 D C -0.207 175.691 176.300 -0.670 0.000 1.003 107 D CA 0.635 54.411 54.000 -0.372 0.000 0.917 107 D CB -0.014 40.539 40.800 -0.412 0.000 0.890 107 D HN 0.486 nan 8.370 nan 0.000 0.532 108 F N -1.434 118.311 119.950 -0.341 0.000 2.811 108 F HA 0.293 4.820 4.527 -0.000 0.000 0.342 108 F C 1.602 177.250 175.800 -0.252 0.000 1.203 108 F CA -0.357 57.466 58.000 -0.295 0.000 1.173 108 F CB 0.822 39.577 39.000 -0.408 0.000 1.094 108 F HN -0.084 nan 8.300 nan 0.000 0.510 109 G N 0.954 109.703 108.800 -0.086 0.000 2.205 109 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 109 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 109 G C 0.337 175.170 174.900 -0.110 0.000 0.980 109 G CA 0.112 45.161 45.100 -0.085 0.000 0.632 109 G HN 0.346 nan 8.290 nan 0.000 0.533 110 I N 1.068 121.533 120.570 -0.176 0.000 2.243 110 I HA 0.376 4.546 4.170 0.000 0.000 0.297 110 I C 1.392 177.481 176.117 -0.047 0.000 1.161 110 I CA -0.191 61.028 61.300 -0.136 0.000 1.298 110 I CB 0.651 38.461 38.000 -0.317 0.000 1.475 110 I HN 0.165 nan 8.210 nan 0.000 0.561 111 R N 2.994 123.463 120.500 -0.051 0.000 2.009 111 R HA 0.149 4.489 4.340 0.000 0.000 0.206 111 R C 1.081 177.298 176.300 -0.138 0.000 1.356 111 R CA 0.686 56.734 56.100 -0.086 0.000 1.088 111 R CB 0.307 30.536 30.300 -0.118 0.000 0.959 111 R HN 0.682 nan 8.270 nan 0.000 0.469 112 S N -1.541 113.929 115.700 -0.382 0.000 2.768 112 S HA 0.865 5.335 4.470 0.000 0.000 0.300 112 S C -0.017 173.633 174.600 -1.583 0.000 1.122 112 S CA -0.284 57.421 58.200 -0.825 0.000 0.995 112 S CB 2.034 64.941 63.200 -0.488 0.000 1.195 112 S HN 0.479 nan 8.310 nan 0.000 0.547 113 G N -0.802 106.895 108.800 -1.839 0.000 2.338 113 G HA2 0.455 4.415 3.960 0.000 0.000 0.295 113 G HA3 0.455 4.415 3.960 0.000 0.000 0.295 113 G C -1.971 172.335 174.900 -0.989 0.000 1.461 113 G CA -0.963 43.258 45.100 -1.465 0.000 0.817 113 G HN 0.806 nan 8.290 nan 0.000 0.556 114 I N 1.020 121.361 120.570 -0.381 0.000 2.389 114 I HA 0.474 4.644 4.170 0.000 0.000 0.288 114 I C -0.235 175.879 176.117 -0.006 0.000 0.999 114 I CA -0.574 60.647 61.300 -0.132 0.000 1.129 114 I CB 2.258 40.278 38.000 0.034 0.000 1.288 114 I HN 0.326 nan 8.210 nan 0.000 0.444 115 T N 7.003 121.456 114.554 -0.169 0.000 2.829 115 T HA 0.623 4.973 4.350 0.000 0.000 0.280 115 T C -0.239 174.348 174.700 -0.187 0.000 0.999 115 T CA -0.371 61.587 62.100 -0.237 0.000 0.983 115 T CB 1.598 70.154 68.868 -0.520 0.000 0.968 115 T HN 0.294 nan 8.240 nan 0.000 0.446 116 I N 5.379 125.993 120.570 0.074 0.000 2.411 116 I HA 0.343 4.513 4.170 0.000 0.000 0.284 116 I C -2.530 173.698 176.117 0.184 0.000 1.012 116 I CA -2.394 59.002 61.300 0.161 0.000 1.119 116 I CB 2.268 40.393 38.000 0.208 0.000 1.261 116 I HN 0.325 nan 8.210 nan 0.000 0.448 117 P HA 0.585 nan 4.420 nan 0.000 0.296 117 P C -0.981 176.392 177.300 0.121 0.000 1.301 117 P CA -0.593 62.609 63.100 0.170 0.000 0.862 117 P CB 1.938 33.771 31.700 0.221 0.000 1.046 118 I N 1.496 122.115 120.570 0.081 0.000 2.730 118 I HA 0.329 4.499 4.170 0.000 0.000 0.298 118 I C -0.068 176.058 176.117 0.014 0.000 1.089 118 I CA -0.921 60.405 61.300 0.043 0.000 1.041 118 I CB 2.201 40.221 38.000 0.033 0.000 1.235 118 I HN 0.099 nan 8.210 nan 0.000 0.423 119 K N 3.332 123.741 120.400 0.015 0.000 2.258 119 K HA 0.523 4.843 4.320 0.000 0.000 0.284 119 K C -0.072 176.532 176.600 0.007 0.000 1.051 119 K CA -0.328 55.970 56.287 0.017 0.000 0.923 119 K CB 1.131 33.642 32.500 0.020 0.000 1.046 119 K HN 0.795 nan 8.250 nan 0.000 0.474 120 T N -1.162 113.417 114.554 0.042 0.000 2.844 120 T HA 0.587 4.937 4.350 0.000 0.000 0.274 120 T C 0.245 175.039 174.700 0.156 0.000 0.991 120 T CA -0.935 61.222 62.100 0.096 0.000 0.983 120 T CB 1.102 70.041 68.868 0.120 0.000 1.310 120 T HN 0.516 nan 8.240 nan 0.000 0.596 121 A N 0.525 123.486 122.820 0.234 0.000 2.547 121 A HA 0.287 4.607 4.320 0.000 0.000 0.233 121 A C 0.740 178.349 177.584 0.041 0.000 1.067 121 A CA 0.429 52.558 52.037 0.153 0.000 0.763 121 A CB -1.466 17.655 19.000 0.202 0.000 1.007 121 A HN 1.156 nan 8.150 nan 0.000 0.506 122 N N -0.279 118.358 118.700 -0.105 0.000 2.727 122 N HA -0.164 4.576 4.740 0.000 0.000 0.249 122 N C 0.751 175.818 175.510 -0.738 0.000 1.048 122 N CA 1.469 54.304 53.050 -0.358 0.000 0.714 122 N CB -1.470 36.825 38.487 -0.320 0.000 0.959 122 N HN 2.079 nan 8.380 nan 0.000 0.544 123 G N -2.165 106.399 108.800 -0.394 0.000 2.203 123 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 123 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 123 G C 0.079 174.805 174.900 -0.290 0.000 1.012 123 G CA 0.614 45.522 45.100 -0.320 0.000 0.749 123 G HN 0.431 nan 8.290 nan 0.000 0.512 132 S N -0.155 115.573 115.700 0.046 0.000 2.607 132 S HA 0.562 5.032 4.470 0.000 0.000 0.303 132 S C 0.282 174.849 174.600 -0.056 0.000 1.086 132 S CA 0.166 58.407 58.200 0.068 0.000 0.995 132 S CB 1.731 64.954 63.200 0.039 0.000 1.084 132 S HN 0.794 nan 8.310 nan 0.000 0.507 133 D N 1.676 122.039 120.400 -0.061 0.000 2.354 133 D HA 0.082 4.722 4.640 0.000 0.000 0.209 133 D C -0.034 176.209 176.300 -0.094 0.000 1.015 133 D CA 0.289 54.241 54.000 -0.079 0.000 0.867 133 D CB 0.237 40.996 40.800 -0.068 0.000 0.933 133 D HN 0.477 nan 8.370 nan 0.000 0.520 134 K N 1.598 121.936 120.400 -0.103 0.000 2.336 134 K HA 0.023 4.343 4.320 0.000 0.000 0.262 134 K C -1.369 175.160 176.600 -0.119 0.000 0.992 134 K CA -0.912 55.312 56.287 -0.104 0.000 0.927 134 K CB 0.566 33.002 32.500 -0.107 0.000 0.956 134 K HN 0.017 nan 8.250 nan 0.000 0.495 135 P HA -0.153 nan 4.420 nan 0.000 0.215 135 P C 0.424 177.626 177.300 -0.164 0.000 1.153 135 P CA 1.504 64.539 63.100 -0.109 0.000 0.853 135 P CB 0.082 31.735 31.700 -0.079 0.000 0.788 136 V N -2.964 116.843 119.914 -0.178 0.000 3.112 136 V HA 0.705 4.825 4.120 0.000 0.000 0.310 136 V C -0.811 175.181 176.094 -0.170 0.000 1.364 136 V CA -1.548 60.617 62.300 -0.224 0.000 1.058 136 V CB 2.027 33.676 31.823 -0.291 0.000 1.079 136 V HN 0.026 nan 8.190 nan 0.000 0.463 137 I N -1.348 119.131 120.570 -0.150 0.000 2.894 137 I HA 0.858 5.028 4.170 0.000 0.000 0.302 137 I C -1.273 174.824 176.117 -0.033 0.000 1.188 137 I CA -0.367 60.883 61.300 -0.085 0.000 1.014 137 I CB 2.298 40.250 38.000 -0.081 0.000 1.242 137 I HN 0.815 nan 8.210 nan 0.000 0.430 144 D N 2.841 123.174 120.400 -0.111 0.000 2.358 144 D HA 0.394 5.034 4.640 0.000 0.000 0.258 144 D C 0.827 177.058 176.300 -0.114 0.000 1.223 144 D CA 0.397 54.340 54.000 -0.095 0.000 0.886 144 D CB 1.892 42.620 40.800 -0.120 0.000 1.120 144 D HN 0.639 nan 8.370 nan 0.000 0.482 145 A N 3.628 126.380 122.820 -0.113 0.000 1.930 145 A HA -0.098 4.222 4.320 0.000 0.000 0.217 145 A C 2.262 179.721 177.584 -0.208 0.000 1.175 145 A CA 1.036 52.929 52.037 -0.239 0.000 0.627 145 A CB -0.385 18.253 19.000 -0.603 0.000 0.815 145 A HN 0.521 nan 8.150 nan 0.000 0.443 146 V N -0.166 119.658 119.914 -0.150 0.000 2.295 146 V HA -0.242 3.878 4.120 0.000 0.000 0.246 146 V C 3.076 179.104 176.094 -0.110 0.000 1.049 146 V CA 1.955 64.188 62.300 -0.111 0.000 1.024 146 V CB -1.178 30.599 31.823 -0.077 0.000 0.648 146 V HN 0.608 nan 8.190 nan 0.000 0.447 147 A N -0.012 122.733 122.820 -0.125 0.000 1.902 147 A HA -0.152 4.168 4.320 0.000 0.000 0.217 147 A C 2.435 179.921 177.584 -0.164 0.000 1.181 147 A CA 2.183 54.132 52.037 -0.146 0.000 0.623 147 A CB -0.887 18.005 19.000 -0.181 0.000 0.818 147 A HN 0.588 nan 8.150 nan 0.000 0.443 148 A N -0.208 122.509 122.820 -0.172 0.000 1.940 148 A HA 0.097 4.417 4.320 0.000 0.000 0.219 148 A C 2.485 180.010 177.584 -0.099 0.000 1.176 148 A CA 2.289 54.231 52.037 -0.158 0.000 0.631 148 A CB -0.957 17.973 19.000 -0.117 0.000 0.814 148 A HN 1.076 nan 8.150 nan 0.000 0.446 149 A N -0.300 122.468 122.820 -0.086 0.000 1.897 149 A HA 0.235 4.555 4.320 0.000 0.000 0.215 149 A C 2.514 180.071 177.584 -0.045 0.000 1.181 149 A CA 1.868 53.876 52.037 -0.049 0.000 0.620 149 A CB -1.036 17.931 19.000 -0.055 0.000 0.821 149 A HN 1.080 nan 8.150 nan 0.000 0.443 150 A N -0.749 122.031 122.820 -0.066 0.000 1.908 150 A HA -0.124 4.196 4.320 0.000 0.000 0.218 150 A C 2.310 179.854 177.584 -0.067 0.000 1.181 150 A CA 2.467 54.467 52.037 -0.061 0.000 0.627 150 A CB -1.251 17.705 19.000 -0.073 0.000 0.818 150 A HN 0.445 nan 8.150 nan 0.000 0.445 151 T N 0.538 115.035 114.554 -0.096 0.000 2.668 151 T HA -0.077 4.273 4.350 0.000 0.000 0.262 151 T C 1.808 176.446 174.700 -0.104 0.000 1.045 151 T CA 1.390 63.419 62.100 -0.118 0.000 1.152 151 T CB -0.324 68.441 68.868 -0.171 0.000 0.864 151 T HN 0.317 nan 8.240 nan 0.000 0.419 152 I N 1.898 122.419 120.570 -0.082 0.000 2.315 152 I HA -0.137 4.033 4.170 0.000 0.000 0.251 152 I C 2.820 178.969 176.117 0.052 0.000 1.125 152 I CA 1.392 62.675 61.300 -0.028 0.000 1.392 152 I CB -1.970 36.067 38.000 0.062 0.000 1.065 152 I HN 0.332 nan 8.210 nan 0.000 0.424 153 G N 0.521 109.345 108.800 0.039 0.000 2.418 153 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 153 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 153 G C 1.556 176.500 174.900 0.074 0.000 1.158 153 G CA 0.334 45.481 45.100 0.079 0.000 0.771 153 G HN 0.475 nan 8.290 nan 0.000 0.545 154 Q N -0.259 119.543 119.800 0.003 0.000 2.079 154 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 154 Q C 2.610 178.588 176.000 -0.037 0.000 0.974 154 Q CA 0.765 56.551 55.803 -0.028 0.000 0.840 154 Q CB -0.175 28.528 28.738 -0.058 0.000 0.898 154 Q HN 0.369 nan 8.270 nan 0.000 0.430 155 I N 0.581 121.113 120.570 -0.063 0.000 2.226 155 I HA -0.244 3.926 4.170 0.000 0.000 0.245 155 I C 2.401 178.490 176.117 -0.047 0.000 1.100 155 I CA 1.693 62.927 61.300 -0.110 0.000 1.374 155 I CB -1.138 36.721 38.000 -0.235 0.000 1.057 155 I HN 0.304 nan 8.210 nan 0.000 0.413 156 H N 1.602 120.672 119.070 -0.001 0.000 2.353 156 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 156 H C 2.172 177.521 175.328 0.034 0.000 1.090 156 H CA 2.107 58.211 56.048 0.093 0.000 1.327 156 H CB 0.043 29.947 29.762 0.237 0.000 1.383 156 H HN 0.241 nan 8.280 nan 0.000 0.508 157 A N 1.291 124.089 122.820 -0.037 0.000 1.883 157 A HA -0.192 4.128 4.320 0.000 0.000 0.217 157 A C 2.487 180.021 177.584 -0.082 0.000 1.186 157 A CA 1.687 53.663 52.037 -0.101 0.000 0.624 157 A CB -0.629 18.344 19.000 -0.045 0.000 0.822 157 A HN 0.387 nan 8.150 nan 0.000 0.444 158 R N -0.128 120.326 120.500 -0.076 0.000 2.075 158 R HA -0.029 4.311 4.340 0.000 0.000 0.232 158 R C 1.967 178.211 176.300 -0.094 0.000 1.126 158 R CA 1.595 57.660 56.100 -0.059 0.000 0.963 158 R CB -0.602 29.656 30.300 -0.070 0.000 0.858 158 R HN 0.641 nan 8.270 nan 0.000 0.435 159 I N -0.330 120.129 120.570 -0.186 0.000 2.162 159 I HA -0.239 3.931 4.170 0.000 0.000 0.238 159 I C 2.566 178.567 176.117 -0.194 0.000 1.076 159 I CA 1.286 62.442 61.300 -0.239 0.000 1.353 159 I CB -0.475 37.215 38.000 -0.516 0.000 1.063 159 I HN 0.165 nan 8.210 nan 0.000 0.408 160 S N 0.834 116.369 115.700 -0.275 0.000 2.353 160 S HA -0.253 4.217 4.470 0.000 0.000 0.222 160 S C 2.116 176.647 174.600 -0.115 0.000 1.035 160 S CA 1.592 59.633 58.200 -0.264 0.000 1.025 160 S CB -0.513 62.305 63.200 -0.636 0.000 0.902 160 S HN 0.377 nan 8.310 nan 0.000 0.440 161 F N 1.673 121.496 119.950 -0.212 0.000 2.216 161 F HA 0.155 4.682 4.527 0.000 0.000 0.300 161 F C 1.356 177.104 175.800 -0.087 0.000 1.085 161 F CA 1.131 59.056 58.000 -0.125 0.000 1.326 161 F CB -0.159 38.780 39.000 -0.102 0.000 1.027 161 F HN 0.191 nan 8.300 nan 0.000 0.497 162 L N 0.372 121.556 121.223 -0.066 0.000 2.715 162 L HA 0.169 4.509 4.340 0.000 0.000 0.238 162 L C 0.543 177.332 176.870 -0.136 0.000 1.212 162 L CA 0.039 54.806 54.840 -0.122 0.000 1.017 162 L CB -0.642 41.402 42.059 -0.024 0.000 1.269 162 L HN 0.035 nan 8.230 nan 0.000 0.452 163 R N -0.508 119.895 120.500 -0.162 0.000 3.502 163 R HA -0.187 4.153 4.340 0.000 0.000 0.266 163 R C 0.701 176.962 176.300 -0.065 0.000 1.077 163 R CA 0.906 56.937 56.100 -0.115 0.000 0.718 163 R CB -2.196 28.027 30.300 -0.129 0.000 1.120 163 R HN 0.479 nan 8.270 nan 0.000 0.457 164 T N -0.727 113.794 114.554 -0.055 0.000 2.946 164 T HA 0.109 4.459 4.350 0.000 0.000 0.311 164 T C 0.801 175.500 174.700 -0.001 0.000 1.063 164 T CA 0.331 62.414 62.100 -0.028 0.000 1.139 164 T CB 0.952 69.802 68.868 -0.030 0.000 0.994 164 T HN 0.329 nan 8.240 nan 0.000 0.547 165 T N 3.927 118.487 114.554 0.010 0.000 2.889 165 T HA 0.517 4.867 4.350 0.000 0.000 0.291 165 T C -2.340 172.389 174.700 0.048 0.000 0.995 165 T CA -1.739 60.376 62.100 0.026 0.000 1.092 165 T CB 0.890 69.769 68.868 0.018 0.000 0.954 165 T HN 0.649 nan 8.240 nan 0.000 0.506 166 P HA 0.122 nan 4.420 nan 0.000 0.269 166 P C 0.773 178.113 177.300 0.065 0.000 1.215 166 P CA -0.213 62.934 63.100 0.078 0.000 0.780 166 P CB 0.609 32.349 31.700 0.066 0.000 0.898 167 T N -1.999 112.602 114.554 0.080 0.000 3.122 167 T HA 0.539 4.889 4.350 0.000 0.000 0.250 167 T C 0.393 175.140 174.700 0.078 0.000 1.067 167 T CA 0.123 62.266 62.100 0.071 0.000 0.966 167 T CB -0.375 68.534 68.868 0.068 0.000 1.002 167 T HN 0.764 nan 8.240 nan 0.000 0.542 168 A N 1.076 123.937 122.820 0.069 0.000 2.519 168 A HA 0.580 4.900 4.320 0.000 0.000 0.298 168 A C -1.530 175.957 177.584 -0.162 0.000 0.963 168 A CA -0.845 51.227 52.037 0.058 0.000 0.624 168 A CB 0.471 19.648 19.000 0.295 0.000 1.356 168 A HN 0.689 nan 8.150 nan 0.000 0.441 169 E N 0.823 120.605 120.200 -0.696 0.000 2.389 169 E HA 0.397 4.747 4.350 0.000 0.000 0.281 169 E C -1.566 174.126 176.600 -1.513 0.000 1.072 169 E CA -0.576 55.129 56.400 -1.157 0.000 0.845 169 E CB 0.873 30.340 29.700 -0.388 0.000 1.239 169 E HN 0.835 nan 8.360 nan 0.000 0.434 170 D N 1.382 120.993 120.400 -1.314 0.000 2.533 170 D HA 0.154 4.794 4.640 0.000 0.000 0.236 170 D C 0.028 176.178 176.300 -0.251 0.000 1.137 170 D CA 0.213 53.921 54.000 -0.487 0.000 0.867 170 D CB 0.804 41.550 40.800 -0.090 0.000 1.170 170 D HN 0.600 nan 8.370 nan 0.000 0.474 171 A N 1.690 124.444 122.820 -0.111 0.000 2.351 171 A HA 0.615 4.935 4.320 0.000 0.000 0.257 171 A C 0.003 177.598 177.584 0.019 0.000 1.087 171 A CA 0.121 52.148 52.037 -0.016 0.000 0.798 171 A CB 0.640 19.668 19.000 0.046 0.000 1.033 171 A HN 1.057 nan 8.150 nan 0.000 0.488 172 A N 1.023 123.881 122.820 0.064 0.000 2.608 172 A HA 0.770 5.090 4.320 0.000 0.000 0.292 172 A C -1.038 176.606 177.584 0.101 0.000 1.066 172 A CA -0.392 51.612 52.037 -0.054 0.000 0.676 172 A CB 0.864 19.863 19.000 -0.002 0.000 1.277 172 A HN 1.765 nan 8.150 nan 0.000 0.413 173 W N -0.018 121.310 121.300 0.047 0.000 3.042 173 W HA 0.773 5.433 4.660 0.000 0.000 0.342 173 W C -2.449 174.165 176.519 0.159 0.000 1.240 173 W CA -0.973 56.422 57.345 0.082 0.000 1.166 173 W CB 1.094 30.557 29.460 0.006 0.000 1.469 173 W HN 0.681 nan 8.180 nan 0.000 0.579 174 L N 2.123 123.617 121.223 0.451 0.000 2.431 174 L HA 0.232 4.572 4.340 0.000 0.000 0.266 174 L C -0.511 176.576 176.870 0.363 0.000 0.978 174 L CA -0.666 54.372 54.840 0.330 0.000 0.822 174 L CB 2.372 44.521 42.059 0.149 0.000 1.310 174 L HN 0.504 nan 8.230 nan 0.000 0.409 175 D N 2.752 123.351 120.400 0.332 0.000 2.294 175 D HA 0.319 4.959 4.640 0.000 0.000 0.250 175 D C -1.803 174.524 176.300 0.046 0.000 1.058 175 D CA -1.703 52.398 54.000 0.168 0.000 0.950 175 D CB 0.900 41.789 40.800 0.147 0.000 1.158 175 D HN 0.182 nan 8.370 nan 0.000 0.453 176 P HA -0.308 nan 4.420 nan 0.000 0.217 176 P C 1.015 178.235 177.300 -0.132 0.000 1.158 176 P CA 1.467 64.536 63.100 -0.051 0.000 0.887 176 P CB 0.157 31.831 31.700 -0.044 0.000 0.792 177 K N 0.421 120.712 120.400 -0.183 0.000 1.991 177 K HA -0.154 4.166 4.320 0.000 0.000 0.212 177 K C 2.227 178.462 176.600 -0.608 0.000 1.049 177 K CA 1.534 57.556 56.287 -0.443 0.000 0.932 177 K CB -0.841 31.458 32.500 -0.334 0.000 0.717 177 K HN 0.343 nan 8.250 nan 0.000 0.441 178 E N 0.655 120.687 120.200 -0.279 0.000 2.048 178 E HA -0.226 4.124 4.350 0.000 0.000 0.202 178 E C 2.055 178.599 176.600 -0.093 0.000 1.021 178 E CA 1.470 57.791 56.400 -0.131 0.000 0.825 178 E CB -0.311 29.397 29.700 0.013 0.000 0.756 178 E HN 0.342 nan 8.360 nan 0.000 0.454 179 A N 0.878 123.661 122.820 -0.062 0.000 1.986 179 A HA -0.236 4.084 4.320 0.000 0.000 0.220 179 A C 2.365 179.923 177.584 -0.043 0.000 1.171 179 A CA 2.165 54.179 52.037 -0.039 0.000 0.640 179 A CB -0.890 18.094 19.000 -0.026 0.000 0.811 179 A HN 0.224 nan 8.150 nan 0.000 0.451 180 T N -1.409 113.093 114.554 -0.087 0.000 2.851 180 T HA -0.048 4.302 4.350 0.000 0.000 0.262 180 T C 1.752 176.601 174.700 0.247 0.000 1.043 180 T CA 1.407 63.510 62.100 0.004 0.000 1.140 180 T CB -0.346 68.524 68.868 0.004 0.000 0.872 180 T HN 0.545 nan 8.240 nan 0.000 0.446 181 Y N 0.918 121.304 120.300 0.142 0.000 2.200 181 Y HA 0.110 4.660 4.550 -0.000 0.000 0.290 181 Y C 2.170 178.162 175.900 0.152 0.000 1.137 181 Y CA -0.428 57.788 58.100 0.193 0.000 1.163 181 Y CB -1.277 37.245 38.460 0.103 0.000 0.988 181 Y HN 0.106 nan 8.280 nan 0.000 0.518 182 L N 0.447 121.802 121.223 0.220 0.000 2.131 182 L HA -0.142 4.198 4.340 0.000 0.000 0.210 182 L C 2.360 179.282 176.870 0.087 0.000 1.092 182 L CA 1.558 56.466 54.840 0.114 0.000 0.759 182 L CB -0.509 41.567 42.059 0.028 0.000 0.903 182 L HN 0.031 nan 8.230 nan 0.000 0.435 183 R N -2.083 118.449 120.500 0.053 0.000 2.115 183 R HA -0.192 4.148 4.340 0.000 0.000 0.230 183 R C 2.120 178.417 176.300 -0.006 0.000 1.111 183 R CA 1.910 57.990 56.100 -0.034 0.000 0.976 183 R CB -0.421 29.799 30.300 -0.135 0.000 0.870 183 R HN 0.459 nan 8.270 nan 0.000 0.445 184 W N 0.529 121.861 121.300 0.053 0.000 2.407 184 W HA -0.110 4.550 4.660 -0.000 0.000 0.305 184 W C 1.988 178.522 176.519 0.024 0.000 1.196 184 W CA 0.014 57.383 57.345 0.040 0.000 1.311 184 W CB -0.079 29.410 29.460 0.049 0.000 1.135 184 W HN -0.037 nan 8.180 nan 0.000 0.514 185 I N 0.688 121.429 120.570 0.286 0.000 2.185 185 I HA -0.321 3.849 4.170 0.000 0.000 0.246 185 I C 2.317 178.500 176.117 0.111 0.000 1.088 185 I CA 1.879 63.273 61.300 0.157 0.000 1.347 185 I CB -1.981 36.084 38.000 0.109 0.000 1.041 185 I HN -0.013 nan 8.210 nan 0.000 0.415 186 A N -0.214 122.658 122.820 0.086 0.000 2.248 186 A HA 0.052 4.372 4.320 0.000 0.000 0.210 186 A C 1.566 179.179 177.584 0.049 0.000 1.174 186 A CA 0.676 52.739 52.037 0.042 0.000 0.750 186 A CB -0.481 18.523 19.000 0.007 0.000 0.780 186 A HN 0.278 nan 8.150 nan 0.000 0.478 187 V N -1.359 118.613 119.914 0.096 0.000 2.909 187 V HA 0.393 4.513 4.120 0.000 0.000 0.362 187 V C 1.388 177.555 176.094 0.123 0.000 1.356 187 V CA 0.275 62.638 62.300 0.104 0.000 1.195 187 V CB -0.453 31.446 31.823 0.126 0.000 1.256 187 V HN 0.880 nan 8.190 nan 0.000 0.567 188 G N 0.950 109.807 108.800 0.095 0.000 2.166 188 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 188 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 188 G C 0.404 175.349 174.900 0.075 0.000 0.986 188 G CA 0.371 45.516 45.100 0.074 0.000 0.683 188 G HN 0.407 nan 8.290 nan 0.000 0.527 189 K N 1.085 121.551 120.400 0.110 0.000 2.258 189 K HA 0.456 4.776 4.320 0.000 0.000 0.264 189 K C 1.240 177.849 176.600 0.015 0.000 1.007 189 K CA 0.535 56.851 56.287 0.048 0.000 0.941 189 K CB 0.779 33.305 32.500 0.043 0.000 0.966 189 K HN 0.536 nan 8.250 nan 0.000 0.480 193 E N 1.238 121.379 120.200 -0.099 0.000 2.051 193 E HA -0.145 4.205 4.350 0.000 0.000 0.192 193 E C 2.026 178.426 176.600 -0.333 0.000 0.991 193 E CA 1.445 57.731 56.400 -0.191 0.000 0.799 193 E CB 0.096 29.685 29.700 -0.185 0.000 0.748 193 E HN 0.318 nan 8.360 nan 0.000 0.449 194 I N 1.375 121.725 120.570 -0.367 0.000 2.099 194 I HA -0.315 3.855 4.170 0.000 0.000 0.239 194 I C 2.666 178.530 176.117 -0.423 0.000 1.066 194 I CA 1.141 62.120 61.300 -0.536 0.000 1.324 194 I CB -0.471 37.288 38.000 -0.403 0.000 1.037 194 I HN 0.088 nan 8.210 nan 0.000 0.401 195 A N 0.203 122.838 122.820 -0.310 0.000 1.948 195 A HA -0.352 3.968 4.320 0.000 0.000 0.220 195 A C 1.948 179.437 177.584 -0.158 0.000 1.177 195 A CA 2.623 54.525 52.037 -0.226 0.000 0.636 195 A CB -0.890 18.039 19.000 -0.118 0.000 0.815 195 A HN 0.517 nan 8.150 nan 0.000 0.449 196 D N -1.039 119.265 120.400 -0.160 0.000 2.117 196 D HA -0.089 4.551 4.640 0.000 0.000 0.198 196 D C 1.845 178.062 176.300 -0.139 0.000 0.982 196 D CA 1.430 55.354 54.000 -0.126 0.000 0.828 196 D CB 0.039 40.767 40.800 -0.120 0.000 0.967 196 D HN 0.175 nan 8.370 nan 0.000 0.464 197 V N 0.740 120.512 119.914 -0.236 0.000 2.307 197 V HA -0.115 4.005 4.120 0.000 0.000 0.245 197 V C 1.996 178.051 176.094 -0.064 0.000 1.045 197 V CA 1.447 63.621 62.300 -0.209 0.000 1.024 197 V CB -0.463 31.058 31.823 -0.502 0.000 0.651 197 V HN 0.216 nan 8.190 nan 0.000 0.449 198 E N 0.328 120.489 120.200 -0.064 0.000 2.511 198 E HA 0.104 4.454 4.350 0.000 0.000 0.196 198 E C 1.562 178.188 176.600 0.044 0.000 1.066 198 E CA 0.731 57.178 56.400 0.079 0.000 0.871 198 E CB -0.214 29.583 29.700 0.161 0.000 0.863 198 E HN 0.677 nan 8.360 nan 0.000 0.520 199 G N 1.511 110.304 108.800 -0.012 0.000 2.333 199 G HA2 -0.244 3.716 3.960 0.000 0.000 0.296 199 G HA3 -0.244 3.716 3.960 0.000 0.000 0.296 199 G C 0.334 175.236 174.900 0.003 0.000 1.059 199 G CA 0.584 45.682 45.100 -0.004 0.000 1.050 199 G HN 0.245 nan 8.290 nan 0.000 0.508 200 V N -4.484 115.416 119.914 -0.022 0.000 3.156 200 V HA 0.873 4.993 4.120 0.000 0.000 0.310 200 V C 0.112 176.193 176.094 -0.021 0.000 1.234 200 V CA -2.028 60.266 62.300 -0.009 0.000 1.065 200 V CB 1.702 33.529 31.823 0.007 0.000 1.088 200 V HN 0.150 nan 8.190 nan 0.000 0.451 201 K N 0.719 121.118 120.400 -0.002 0.000 2.350 201 K HA 0.178 4.498 4.320 0.000 0.000 0.279 201 K C 0.522 177.128 176.600 0.011 0.000 1.027 201 K CA 0.106 56.406 56.287 0.021 0.000 0.969 201 K CB 0.546 33.066 32.500 0.034 0.000 0.954 201 K HN 0.942 nan 8.250 nan 0.000 0.474 202 Y N 4.420 124.681 120.300 -0.066 0.000 2.069 202 Y HA -0.387 4.163 4.550 -0.000 0.000 0.278 202 Y C 1.385 177.249 175.900 -0.061 0.000 1.175 202 Y CA 2.115 60.168 58.100 -0.079 0.000 1.134 202 Y CB -0.092 38.332 38.460 -0.060 0.000 0.965 202 Y HN 0.619 nan 8.280 nan 0.000 0.498 203 N N 0.191 118.899 118.700 0.014 0.000 2.348 203 N HA -0.171 4.569 4.740 0.000 0.000 0.185 203 N C 2.005 177.457 175.510 -0.096 0.000 1.019 203 N CA 1.433 54.445 53.050 -0.064 0.000 0.880 203 N CB -0.449 38.083 38.487 0.076 0.000 0.965 203 N HN 0.644 nan 8.380 nan 0.000 0.437 204 S N 0.181 115.838 115.700 -0.072 0.000 2.345 204 S HA -0.035 4.435 4.470 0.000 0.000 0.219 204 S C 2.233 176.822 174.600 -0.020 0.000 1.031 204 S CA 0.810 59.005 58.200 -0.008 0.000 0.984 204 S CB -0.770 62.451 63.200 0.035 0.000 0.874 204 S HN 0.001 nan 8.310 nan 0.000 0.451 205 V N 2.594 122.386 119.914 -0.203 0.000 2.287 205 V HA -0.171 3.949 4.120 0.000 0.000 0.248 205 V C 3.011 178.991 176.094 -0.190 0.000 1.053 205 V CA 2.105 64.211 62.300 -0.322 0.000 1.027 205 V CB -0.908 30.566 31.823 -0.581 0.000 0.646 205 V HN 0.456 nan 8.190 nan 0.000 0.447 206 R N -0.035 120.245 120.500 -0.367 0.000 2.113 206 R HA -0.189 4.151 4.340 0.000 0.000 0.231 206 R C 2.287 178.522 176.300 -0.108 0.000 1.129 206 R CA 2.384 58.295 56.100 -0.316 0.000 0.915 206 R CB -0.741 29.284 30.300 -0.459 0.000 0.837 206 R HN 0.415 nan 8.270 nan 0.000 0.430 207 V N 1.508 121.382 119.914 -0.067 0.000 2.324 207 V HA -0.293 3.827 4.120 0.000 0.000 0.250 207 V C 2.399 178.515 176.094 0.037 0.000 1.060 207 V CA 2.082 64.381 62.300 -0.002 0.000 1.042 207 V CB -0.519 31.312 31.823 0.013 0.000 0.650 207 V HN 0.303 nan 8.190 nan 0.000 0.450 208 K N 0.144 120.591 120.400 0.079 0.000 1.969 208 K HA -0.116 4.204 4.320 0.000 0.000 0.216 208 K C 1.990 178.653 176.600 0.104 0.000 1.048 208 K CA 1.730 58.092 56.287 0.124 0.000 0.948 208 K CB -0.779 31.873 32.500 0.253 0.000 0.726 208 K HN 0.327 nan 8.250 nan 0.000 0.442 209 L N 0.750 122.049 121.223 0.128 0.000 2.042 209 L HA -0.224 4.116 4.340 0.000 0.000 0.210 209 L C 2.705 179.604 176.870 0.049 0.000 1.076 209 L CA 1.623 56.517 54.840 0.091 0.000 0.749 209 L CB -0.533 41.577 42.059 0.086 0.000 0.893 209 L HN 0.328 nan 8.230 nan 0.000 0.432 210 R N 0.530 121.048 120.500 0.029 0.000 2.103 210 R HA -0.255 4.085 4.340 0.000 0.000 0.242 210 R C 2.007 178.322 176.300 0.025 0.000 1.142 210 R CA 2.046 58.158 56.100 0.019 0.000 0.960 210 R CB -0.165 30.140 30.300 0.008 0.000 0.858 210 R HN 0.262 nan 8.270 nan 0.000 0.439 211 E N 0.746 120.965 120.200 0.032 0.000 2.047 211 E HA 0.022 4.372 4.350 0.000 0.000 0.191 211 E C 0.677 177.286 176.600 0.015 0.000 0.987 211 E CA 1.206 57.621 56.400 0.025 0.000 0.799 211 E CB -0.340 29.384 29.700 0.040 0.000 0.752 211 E HN 0.503 nan 8.360 nan 0.000 0.449 215 R N 0.171 120.602 120.500 -0.115 0.000 2.073 215 R HA 0.006 4.346 4.340 0.000 0.000 0.234 215 R C 1.334 177.390 176.300 -0.407 0.000 1.134 215 R CA 2.128 58.039 56.100 -0.315 0.000 0.952 215 R CB -0.190 29.786 30.300 -0.540 0.000 0.850 215 R HN 0.137 nan 8.270 nan 0.000 0.433 216 F N 0.446 120.288 119.950 -0.180 0.000 2.710 216 F HA 0.093 4.620 4.527 0.000 0.000 0.298 216 F C 0.135 175.891 175.800 -0.075 0.000 1.137 216 F CA 0.633 58.539 58.000 -0.157 0.000 1.444 216 F CB 0.033 38.907 39.000 -0.210 0.000 1.111 216 F HN 0.128 nan 8.300 nan 0.000 0.580 217 D N 0.777 121.225 120.400 0.081 0.000 3.187 217 D HA -0.127 4.513 4.640 0.000 0.000 0.244 217 D C -0.934 175.389 176.300 0.039 0.000 1.114 217 D CA 0.626 54.679 54.000 0.088 0.000 0.920 217 D CB -0.759 40.130 40.800 0.148 0.000 0.970 217 D HN 0.155 nan 8.370 nan 0.000 0.418 218 V N -0.237 119.651 119.914 -0.043 0.000 3.007 218 V HA 0.686 4.806 4.120 0.000 0.000 0.311 218 V C 0.984 177.077 176.094 -0.001 0.000 1.120 218 V CA -0.936 61.280 62.300 -0.139 0.000 0.980 218 V CB 2.159 33.714 31.823 -0.447 0.000 1.033 218 V HN 0.160 nan 8.190 nan 0.000 0.429 219 R N 1.442 121.985 120.500 0.071 0.000 2.334 219 R HA 0.349 4.689 4.340 0.000 0.000 0.216 219 R C 0.328 176.664 176.300 0.059 0.000 0.905 219 R CA 0.769 56.906 56.100 0.061 0.000 1.064 219 R CB 0.578 30.916 30.300 0.063 0.000 1.046 219 R HN 0.976 nan 8.270 nan 0.000 0.508 220 S N -0.701 115.044 115.700 0.076 0.000 2.533 220 S HA 0.169 4.639 4.470 0.000 0.000 0.271 220 S C 0.567 175.199 174.600 0.053 0.000 1.143 220 S CA -1.065 57.172 58.200 0.061 0.000 0.891 220 S CB 2.276 65.512 63.200 0.059 0.000 1.105 220 S HN 0.183 nan 8.310 nan 0.000 0.468 221 K N 1.962 122.382 120.400 0.033 0.000 2.059 221 K HA -0.190 4.130 4.320 0.000 0.000 0.212 221 K C 2.047 178.661 176.600 0.023 0.000 1.050 221 K CA 1.898 58.197 56.287 0.021 0.000 0.927 221 K CB -1.094 31.421 32.500 0.025 0.000 0.714 221 K HN 0.712 nan 8.250 nan 0.000 0.447 222 A N 1.916 124.756 122.820 0.034 0.000 1.873 222 A HA -0.283 4.037 4.320 0.000 0.000 0.218 222 A C 2.295 179.914 177.584 0.058 0.000 1.193 222 A CA 2.054 54.109 52.037 0.030 0.000 0.629 222 A CB -1.200 17.812 19.000 0.019 0.000 0.826 222 A HN 0.620 nan 8.150 nan 0.000 0.447 223 H N -0.284 118.757 119.070 -0.048 0.000 2.289 223 H HA -0.163 4.393 4.556 0.000 0.000 0.296 223 H C 1.943 177.199 175.328 -0.120 0.000 1.091 223 H CA 2.042 58.048 56.048 -0.070 0.000 1.274 223 H CB -0.673 29.050 29.762 -0.066 0.000 1.364 223 H HN 0.331 nan 8.280 nan 0.000 0.490 224 L N 0.380 121.584 121.223 -0.033 0.000 2.012 224 L HA -0.168 4.172 4.340 0.000 0.000 0.210 224 L C 2.836 179.588 176.870 -0.197 0.000 1.073 224 L CA 2.903 57.620 54.840 -0.205 0.000 0.748 224 L CB -1.375 40.594 42.059 -0.150 0.000 0.891 224 L HN 0.564 nan 8.230 nan 0.000 0.431 225 T N -2.313 112.184 114.554 -0.094 0.000 2.821 225 T HA -0.095 4.255 4.350 0.000 0.000 0.267 225 T C 1.920 176.568 174.700 -0.087 0.000 1.046 225 T CA 1.242 63.290 62.100 -0.087 0.000 1.139 225 T CB -0.631 68.216 68.868 -0.036 0.000 0.871 225 T HN 0.418 nan 8.240 nan 0.000 0.454 226 A N 1.477 124.271 122.820 -0.043 0.000 1.883 226 A HA 0.069 4.389 4.320 0.000 0.000 0.217 226 A C 2.354 179.893 177.584 -0.076 0.000 1.186 226 A CA 1.774 53.794 52.037 -0.029 0.000 0.624 226 A CB -1.078 17.935 19.000 0.021 0.000 0.822 226 A HN 0.505 nan 8.150 nan 0.000 0.444 227 L N -0.397 120.754 121.223 -0.120 0.000 1.994 227 L HA -0.066 4.274 4.340 0.000 0.000 0.208 227 L C 2.862 179.545 176.870 -0.312 0.000 1.071 227 L CA 2.163 56.852 54.840 -0.251 0.000 0.745 227 L CB -1.023 40.801 42.059 -0.391 0.000 0.892 227 L HN 0.384 nan 8.230 nan 0.000 0.431 228 A N -0.216 122.400 122.820 -0.339 0.000 1.873 228 A HA -0.261 4.059 4.320 0.000 0.000 0.218 228 A C 2.287 179.768 177.584 -0.173 0.000 1.193 228 A CA 2.429 54.296 52.037 -0.284 0.000 0.629 228 A CB -1.058 17.796 19.000 -0.244 0.000 0.826 228 A HN 0.492 nan 8.150 nan 0.000 0.447 229 I N -1.200 119.290 120.570 -0.133 0.000 2.335 229 I HA -0.273 3.897 4.170 0.000 0.000 0.251 229 I C 2.785 178.850 176.117 -0.087 0.000 1.129 229 I CA 1.476 62.721 61.300 -0.092 0.000 1.402 229 I CB -0.328 37.630 38.000 -0.071 0.000 1.069 229 I HN 0.313 nan 8.210 nan 0.000 0.424 230 R N 0.568 121.004 120.500 -0.106 0.000 2.119 230 R HA 0.005 4.345 4.340 0.000 0.000 0.222 230 R C 1.503 177.744 176.300 -0.098 0.000 1.088 230 R CA 0.735 56.781 56.100 -0.090 0.000 0.984 230 R CB -0.033 30.213 30.300 -0.090 0.000 0.884 230 R HN 0.323 nan 8.270 nan 0.000 0.447 231 R N 1.082 121.490 120.500 -0.152 0.000 2.555 231 R HA 0.138 4.478 4.340 0.000 0.000 0.272 231 R C -0.165 176.097 176.300 -0.064 0.000 1.089 231 R CA -0.067 55.963 56.100 -0.116 0.000 1.126 231 R CB 0.175 30.365 30.300 -0.184 0.000 1.250 231 R HN 0.062 nan 8.270 nan 0.000 0.551 232 K N 0.587 120.950 120.400 -0.060 0.000 2.914 232 K HA -0.212 4.108 4.320 0.000 0.000 0.253 232 K C 0.612 177.191 176.600 -0.035 0.000 0.986 232 K CA 0.559 56.820 56.287 -0.042 0.000 0.730 232 K CB -1.295 31.191 32.500 -0.024 0.000 1.228 232 K HN 0.395 nan 8.250 nan 0.000 0.483 233 L N 0.210 121.403 121.223 -0.050 0.000 2.622 233 L HA 0.073 4.413 4.340 0.000 0.000 0.233 233 L C 1.350 178.202 176.870 -0.030 0.000 1.156 233 L CA 0.706 55.532 54.840 -0.024 0.000 0.866 233 L CB -0.440 41.597 42.059 -0.037 0.000 0.980 233 L HN 0.379 nan 8.230 nan 0.000 0.448 234 I N 0.000 120.541 120.570 -0.048 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 234 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494