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 1gum_1_C DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.349 176.300 0.082 0.000 0.893 4 R CA 0.000 56.141 56.100 0.069 0.000 0.921 4 R CB 0.000 30.325 30.300 0.042 0.000 0.687 5 P HA 0.026 nan 4.420 nan 0.000 0.265 5 P C -1.244 176.108 177.300 0.086 0.000 1.193 5 P CA -0.003 63.157 63.100 0.100 0.000 0.765 5 P CB 0.668 32.429 31.700 0.101 0.000 0.823 6 K N 2.957 123.367 120.400 0.018 0.000 2.307 6 K HA 0.404 4.725 4.320 0.002 0.000 0.263 6 K C -1.206 175.303 176.600 -0.152 0.000 0.973 6 K CA -0.780 55.464 56.287 -0.072 0.000 0.846 6 K CB 0.546 32.985 32.500 -0.101 0.000 1.100 6 K HN 0.221 nan 8.250 nan 0.000 0.438 7 L N 5.012 126.098 121.223 -0.229 0.000 2.272 7 L HA 0.288 4.629 4.340 0.002 0.000 0.289 7 L C -0.256 176.406 176.870 -0.345 0.000 1.032 7 L CA -0.247 54.465 54.840 -0.212 0.000 0.810 7 L CB 1.055 43.007 42.059 -0.178 0.000 1.205 7 L HN 0.563 nan 8.230 nan 0.000 0.422 8 H N 4.364 123.470 119.070 0.060 0.000 2.519 8 H HA 0.513 5.070 4.556 0.002 0.000 0.316 8 H C -1.237 174.298 175.328 0.345 0.000 1.065 8 H CA -0.269 55.862 56.048 0.138 0.000 1.264 8 H CB 1.437 31.261 29.762 0.102 0.000 1.413 8 H HN 0.517 nan 8.280 nan 0.000 0.465 9 Y N 2.144 122.603 120.300 0.265 0.000 2.879 9 Y HA 0.054 4.606 4.550 0.003 0.000 0.385 9 Y C -2.780 173.378 175.900 0.430 0.000 1.153 9 Y CA -1.538 56.751 58.100 0.315 0.000 1.245 9 Y CB 1.106 39.736 38.460 0.284 0.000 1.472 9 Y HN 0.397 nan 8.280 nan 0.000 0.490 10 P HA 0.069 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.279 0.000 1.233 10 P CA 0.083 63.269 63.100 0.144 0.000 0.789 10 P CB 0.462 32.148 31.700 -0.023 0.000 0.951 11 N N 0.891 119.527 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.125 4.740 0.002 0.000 0.242 11 N C -0.226 175.209 175.510 -0.125 0.000 1.100 11 N CA 0.320 52.980 53.050 -0.650 0.000 0.946 11 N CB -0.773 36.886 38.487 -1.380 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.220 111.030 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.112 3.960 0.002 0.000 0.294 12 G HA3 0.150 4.112 3.960 0.002 0.000 0.294 12 G C 0.295 175.177 174.900 -0.030 0.000 1.380 12 G CA -0.656 44.274 45.100 -0.283 0.000 0.811 12 G HN 0.389 nan 8.290 nan 0.000 0.519 13 R N -0.489 119.893 120.500 -0.197 0.000 2.082 13 R HA 0.226 4.567 4.340 0.002 0.000 0.228 13 R C 2.222 178.641 176.300 0.199 0.000 1.140 13 R CA 2.315 58.431 56.100 0.028 0.000 0.920 13 R CB -0.900 29.392 30.300 -0.013 0.000 0.828 13 R HN 1.535 nan 8.270 nan 0.000 0.430 14 G N 0.183 109.149 108.800 0.278 0.000 2.627 14 G HA2 -0.402 3.559 3.960 0.002 0.000 0.312 14 G HA3 -0.402 3.559 3.960 0.002 0.000 0.312 14 G C 0.443 175.485 174.900 0.236 0.000 1.299 14 G CA 0.842 46.226 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.757 119.857 120.500 0.190 0.000 2.254 15 R HA 0.216 4.557 4.340 0.002 0.000 0.195 15 R C 2.536 178.726 176.300 -0.183 0.000 0.957 15 R CA 0.971 57.070 56.100 -0.001 0.000 1.024 15 R CB -0.128 30.181 30.300 0.014 0.000 0.952 15 R HN 0.418 nan 8.270 nan 0.000 0.484 16 M N 1.422 120.725 119.600 -0.496 0.000 2.460 16 M HA -0.075 4.407 4.480 0.002 0.000 0.263 16 M C 1.663 177.863 176.300 -0.167 0.000 1.071 16 M CA 1.437 56.437 55.300 -0.500 0.000 1.096 16 M CB 0.014 32.063 32.600 -0.917 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.276 119.911 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.188 4.350 0.002 0.000 0.196 17 E C 1.745 178.493 176.600 0.246 0.000 1.000 17 E CA 2.061 58.559 56.400 0.163 0.000 0.804 17 E CB -0.239 29.606 29.700 0.241 0.000 0.740 17 E HN 0.629 nan 8.360 nan 0.000 0.454 18 S N -0.729 115.037 115.700 0.110 0.000 2.442 18 S HA -0.114 4.357 4.470 0.002 0.000 0.236 18 S C 2.049 176.671 174.600 0.035 0.000 1.007 18 S CA 0.999 59.246 58.200 0.078 0.000 0.965 18 S CB -0.186 62.991 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.358 122.243 119.914 -0.048 0.000 2.323 19 V HA -0.136 3.986 4.120 0.002 0.000 0.244 19 V C 2.546 178.515 176.094 -0.208 0.000 1.041 19 V CA 1.545 63.762 62.300 -0.138 0.000 1.025 19 V CB -0.680 31.020 31.823 -0.203 0.000 0.656 19 V HN 0.387 nan 8.190 nan 0.000 0.451 20 R N -1.128 119.252 120.500 -0.200 0.000 2.103 20 R HA -0.236 4.105 4.340 0.002 0.000 0.242 20 R C 2.149 178.272 176.300 -0.294 0.000 1.142 20 R CA 2.294 58.276 56.100 -0.197 0.000 0.960 20 R CB -0.526 29.865 30.300 0.151 0.000 0.858 20 R HN 0.517 nan 8.270 nan 0.000 0.439 21 W N 0.420 121.503 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.441 4.660 0.001 0.000 0.318 21 W C 2.278 178.534 176.519 -0.440 0.000 1.227 21 W CA 1.310 58.310 57.345 -0.575 0.000 1.269 21 W CB -0.557 28.736 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.320 120.220 119.914 -0.023 0.000 2.358 22 V HA -0.307 3.815 4.120 0.002 0.000 0.246 22 V C 2.140 178.141 176.094 -0.154 0.000 1.047 22 V CA 1.631 63.881 62.300 -0.083 0.000 1.035 22 V CB -1.081 30.690 31.823 -0.087 0.000 0.658 22 V HN 0.187 nan 8.190 nan 0.000 0.452 23 L N 0.083 121.210 121.223 -0.159 0.000 1.990 23 L HA -0.250 4.092 4.340 0.002 0.000 0.213 23 L C 2.774 179.610 176.870 -0.057 0.000 1.072 23 L CA 1.886 56.667 54.840 -0.099 0.000 0.755 23 L CB -0.836 41.206 42.059 -0.029 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 A N -0.171 122.589 122.820 -0.099 0.000 1.883 24 A HA -0.244 4.077 4.320 0.002 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.034 53.965 52.037 -0.177 0.000 0.624 24 A CB -0.830 17.813 19.000 -0.596 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.390 122.312 122.820 -0.196 0.000 1.933 25 A HA 0.208 4.529 4.320 0.002 0.000 0.218 25 A C 2.337 179.875 177.584 -0.078 0.000 1.175 25 A CA 1.844 53.823 52.037 -0.097 0.000 0.628 25 A CB -0.857 18.120 19.000 -0.039 0.000 0.814 25 A HN 1.165 nan 8.150 nan 0.000 0.444 26 A N -1.330 121.414 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.695 4.320 0.002 0.000 0.209 26 A C 1.790 179.327 177.584 -0.078 0.000 1.171 26 A CA 1.193 53.136 52.037 -0.157 0.000 0.768 26 A CB -1.227 17.508 19.000 -0.442 0.000 0.790 26 A HN 1.907 nan 8.150 nan 0.000 0.478 27 G N -1.058 107.707 108.800 -0.058 0.000 2.249 27 G HA2 -0.184 3.778 3.960 0.002 0.000 0.273 27 G HA3 -0.184 3.778 3.960 0.002 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.359 45.446 45.100 -0.022 0.000 0.824 27 G HN 0.826 nan 8.290 nan 0.000 0.504 28 V N 0.135 120.046 119.914 -0.006 0.000 2.370 28 V HA 0.384 4.505 4.120 0.002 0.000 0.279 28 V C 0.677 176.821 176.094 0.083 0.000 1.029 28 V CA -0.669 61.659 62.300 0.047 0.000 0.870 28 V CB 1.632 33.472 31.823 0.030 0.000 0.984 28 V HN 0.444 nan 8.190 nan 0.000 0.451 29 E N 3.934 124.149 120.200 0.026 0.000 2.343 29 E HA 0.602 4.953 4.350 0.002 0.000 0.269 29 E C -0.930 175.687 176.600 0.028 0.000 1.047 29 E CA -0.160 56.189 56.400 -0.084 0.000 0.874 29 E CB 1.159 30.800 29.700 -0.098 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.514 119.424 119.950 -0.020 0.000 2.745 30 F HA 0.526 5.054 4.527 0.002 0.000 0.316 30 F C -1.068 174.703 175.800 -0.048 0.000 1.155 30 F CA -1.151 56.831 58.000 -0.030 0.000 0.937 30 F CB 1.149 40.130 39.000 -0.031 0.000 1.361 30 F HN 0.185 nan 8.300 nan 0.000 0.472 31 D N -0.200 120.357 120.400 0.260 0.000 2.497 31 D HA 0.465 5.107 4.640 0.002 0.000 0.243 31 D C -1.447 174.895 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.585 43.367 40.800 -0.029 0.000 1.344 31 D HN 0.672 nan 8.370 nan 0.000 0.553 32 E N 0.304 120.417 120.200 -0.145 0.000 2.292 32 E HA 0.309 4.661 4.350 0.002 0.000 0.272 32 E C -1.090 175.138 176.600 -0.620 0.000 0.881 32 E CA -0.567 55.586 56.400 -0.412 0.000 0.754 32 E CB 2.915 32.263 29.700 -0.587 0.000 1.201 32 E HN 0.252 nan 8.360 nan 0.000 0.425 33 E N 2.827 122.655 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.587 4.350 0.002 0.000 0.255 33 E C -1.243 175.213 176.600 -0.240 0.000 0.881 33 E CA -0.577 55.574 56.400 -0.414 0.000 0.752 33 E CB 0.786 30.296 29.700 -0.316 0.000 1.176 33 E HN 0.264 nan 8.360 nan 0.000 0.421 34 F N 3.349 123.338 119.950 0.065 0.000 2.427 34 F HA 0.252 4.780 4.527 0.002 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.519 57.536 58.000 0.091 0.000 1.191 34 F CB 0.450 39.499 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.986 125.400 121.223 0.317 0.000 2.349 35 L HA 0.285 4.627 4.340 0.002 0.000 0.275 35 L C 0.532 177.443 176.870 0.068 0.000 1.115 35 L CA 0.124 55.042 54.840 0.129 0.000 0.820 35 L CB 0.835 42.910 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.001 120.209 120.200 0.013 0.000 2.536 36 E HA 0.161 4.512 4.350 0.002 0.000 0.220 36 E C -0.491 176.060 176.600 -0.082 0.000 0.876 36 E CA -0.027 56.359 56.400 -0.024 0.000 1.190 36 E CB 1.115 30.822 29.700 0.012 0.000 1.191 36 E HN 0.608 nan 8.360 nan 0.000 0.557 37 T N 0.011 114.497 114.554 -0.114 0.000 2.900 37 T HA 0.202 4.553 4.350 0.002 0.000 0.303 37 T C 0.318 174.865 174.700 -0.255 0.000 1.142 37 T CA -0.879 61.131 62.100 -0.151 0.000 1.007 37 T CB 2.619 71.439 68.868 -0.080 0.000 1.156 37 T HN -0.108 nan 8.240 nan 0.000 0.490 38 K N 1.071 121.291 120.400 -0.300 0.000 2.074 38 K HA -0.206 4.115 4.320 0.002 0.000 0.209 38 K C 2.041 178.354 176.600 -0.479 0.000 1.048 38 K CA 1.848 57.855 56.287 -0.468 0.000 0.926 38 K CB 0.048 32.334 32.500 -0.357 0.000 0.713 38 K HN 0.698 nan 8.250 nan 0.000 0.444 39 E N 0.624 120.719 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.094 4.350 0.002 0.000 0.192 39 E C 1.912 178.524 176.600 0.019 0.000 0.991 39 E CA 1.717 58.133 56.400 0.026 0.000 0.799 39 E CB -0.052 29.704 29.700 0.095 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 Q N 0.303 120.085 119.800 -0.031 0.000 2.181 40 Q HA -0.191 4.151 4.340 0.002 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.168 56.971 55.803 0.000 0.000 0.862 40 Q CB -0.300 28.440 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.035 121.119 121.223 -0.116 0.000 2.017 41 L HA -0.171 4.170 4.340 0.002 0.000 0.208 41 L C 1.964 178.823 176.870 -0.018 0.000 1.073 41 L CA 1.797 56.555 54.840 -0.137 0.000 0.745 41 L CB -0.851 40.988 42.059 -0.367 0.000 0.894 41 L HN 0.094 nan 8.230 nan 0.000 0.432 42 Y N 0.954 121.243 120.300 -0.019 0.000 2.151 42 Y HA -0.297 4.254 4.550 0.002 0.000 0.284 42 Y C 2.478 178.388 175.900 0.017 0.000 1.166 42 Y CA 1.992 60.092 58.100 -0.000 0.000 1.163 42 Y CB -0.876 37.580 38.460 -0.007 0.000 0.974 42 Y HN 0.345 nan 8.280 nan 0.000 0.511 43 K N -0.977 119.543 120.400 0.200 0.000 2.211 43 K HA -0.141 4.181 4.320 0.002 0.000 0.203 43 K C 1.939 178.640 176.600 0.169 0.000 1.050 43 K CA 1.152 57.526 56.287 0.145 0.000 0.945 43 K CB -0.440 32.127 32.500 0.111 0.000 0.732 43 K HN 0.148 nan 8.250 nan 0.000 0.451 44 L N 2.404 123.720 121.223 0.156 0.000 2.027 44 L HA -0.168 4.173 4.340 0.002 0.000 0.206 44 L C 2.376 179.367 176.870 0.202 0.000 1.074 44 L CA 1.739 56.697 54.840 0.198 0.000 0.745 44 L CB -0.614 41.485 42.059 0.066 0.000 0.898 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 Q N -1.408 118.474 119.800 0.137 0.000 2.083 45 Q HA -0.236 4.106 4.340 0.002 0.000 0.198 45 Q C 1.785 177.808 176.000 0.038 0.000 0.969 45 Q CA 1.616 57.477 55.803 0.098 0.000 0.838 45 Q CB -0.721 28.103 28.738 0.144 0.000 0.900 45 Q HN 0.486 nan 8.270 nan 0.000 0.436 46 D N 1.350 121.790 120.400 0.067 0.000 2.133 46 D HA -0.143 4.498 4.640 0.002 0.000 0.195 46 D C 1.959 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.743 55.745 54.000 0.004 0.000 0.840 46 D CB -0.487 40.326 40.800 0.021 0.000 0.947 46 D HN 0.382 nan 8.370 nan 0.000 0.452 47 G N -1.108 107.623 108.800 -0.116 0.000 2.679 47 G HA2 -0.203 3.759 3.960 0.002 0.000 0.212 47 G HA3 -0.203 3.759 3.960 0.002 0.000 0.212 47 G C 0.375 174.851 174.900 -0.708 0.000 1.137 47 G CA 0.599 45.463 45.100 -0.393 0.000 0.787 47 G HN 0.309 nan 8.290 nan 0.000 0.534 48 N N -0.561 117.866 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.625 4.740 0.002 0.000 0.247 48 N C 0.525 175.812 175.510 -0.372 0.000 1.117 48 N CA 0.729 53.579 53.050 -0.333 0.000 0.703 48 N CB -1.560 36.785 38.487 -0.236 0.000 1.052 48 N HN 0.539 nan 8.380 nan 0.000 0.555 49 H N -0.635 118.402 119.070 -0.056 0.000 2.486 49 H HA 0.235 4.793 4.556 0.002 0.000 0.287 49 H C 0.775 176.051 175.328 -0.086 0.000 1.010 49 H CA 0.427 56.425 56.048 -0.084 0.000 1.324 49 H CB 0.643 30.331 29.762 -0.123 0.000 1.446 49 H HN 0.230 nan 8.280 nan 0.000 0.537 50 L N 2.558 123.816 121.223 0.058 0.000 2.270 50 L HA 0.060 4.402 4.340 0.002 0.000 0.286 50 L C 1.448 178.297 176.870 -0.034 0.000 1.059 50 L CA -0.395 54.463 54.840 0.031 0.000 0.839 50 L CB 1.444 43.547 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.697 124.844 121.223 -0.126 0.000 2.064 51 L HA -0.227 4.114 4.340 0.002 0.000 0.216 51 L C 1.017 177.634 176.870 -0.422 0.000 1.077 51 L CA 2.389 57.019 54.840 -0.351 0.000 0.766 51 L CB -0.252 41.481 42.059 -0.545 0.000 0.890 51 L HN 0.473 nan 8.230 nan 0.000 0.435 52 F N -1.243 118.723 119.950 0.026 0.000 2.814 52 F HA 0.330 4.858 4.527 0.002 0.000 0.326 52 F C 0.753 176.576 175.800 0.039 0.000 1.159 52 F CA -0.551 57.465 58.000 0.027 0.000 1.234 52 F CB 0.143 39.156 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.306 119.599 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.142 4.340 0.002 0.000 0.232 53 Q C -0.433 175.663 176.000 0.160 0.000 0.724 53 Q CA 0.863 56.755 55.803 0.149 0.000 1.287 53 Q CB -1.987 26.840 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.054 118.846 119.800 0.167 0.000 2.553 54 Q HA 0.808 5.150 4.340 0.002 0.000 0.293 54 Q C -0.128 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.128 55.803 0.171 0.000 0.777 54 Q CB 2.278 31.096 28.738 0.132 0.000 1.487 54 Q HN 0.071 nan 8.270 nan 0.000 0.426 55 V N -2.614 117.433 119.914 0.222 0.000 2.732 55 V HA 0.642 4.763 4.120 0.002 0.000 0.310 55 V C -2.538 173.736 176.094 0.300 0.000 1.053 55 V CA -2.504 59.971 62.300 0.292 0.000 0.957 55 V CB 0.731 32.810 31.823 0.427 0.000 1.018 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 P HA 0.274 nan 4.420 nan 0.000 0.268 56 P C -0.634 176.755 177.300 0.147 0.000 1.205 56 P CA 0.135 63.338 63.100 0.172 0.000 0.771 56 P CB 0.342 32.028 31.700 -0.024 0.000 0.858 57 M N 3.328 123.037 119.600 0.181 0.000 2.393 57 M HA 0.424 4.906 4.480 0.002 0.000 0.299 57 M C -1.883 174.514 176.300 0.162 0.000 1.103 57 M CA -0.888 54.496 55.300 0.141 0.000 0.910 57 M CB 2.276 34.941 32.600 0.108 0.000 1.659 57 M HN -0.000 nan 8.290 nan 0.000 0.445 58 V N 4.277 124.248 119.914 0.094 0.000 2.623 58 V HA 0.359 4.480 4.120 0.002 0.000 0.304 58 V C -0.698 175.429 176.094 0.054 0.000 1.054 58 V CA -0.761 61.581 62.300 0.069 0.000 0.882 58 V CB 2.296 34.114 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.682 125.933 120.200 0.084 0.000 2.105 59 E HA 0.544 4.895 4.350 0.002 0.000 0.285 59 E C -0.810 175.813 176.600 0.038 0.000 1.055 59 E CA -0.133 56.301 56.400 0.057 0.000 0.843 59 E CB 1.979 31.730 29.700 0.085 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.613 123.191 120.570 0.013 0.000 2.722 60 I HA 0.060 4.232 4.170 0.002 0.000 0.292 60 I C -1.132 175.000 176.117 0.025 0.000 1.267 60 I CA -0.433 60.894 61.300 0.046 0.000 1.036 60 I CB 1.934 39.980 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.374 125.824 120.400 0.083 0.000 2.751 61 D HA -0.185 4.456 4.640 0.002 0.000 0.233 61 D C 0.970 177.287 176.300 0.027 0.000 1.149 61 D CA 1.703 55.753 54.000 0.084 0.000 0.682 61 D CB -1.236 39.675 40.800 0.185 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.289 107.523 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.617 3.960 0.002 0.000 0.257 62 G HA3 -0.344 3.617 3.960 0.002 0.000 0.257 62 G C 0.299 175.188 174.900 -0.018 0.000 1.010 62 G CA 0.940 46.044 45.100 0.007 0.000 0.736 62 G HN 0.466 nan 8.290 nan 0.000 0.513 63 M N -1.146 118.427 119.600 -0.045 0.000 2.724 63 M HA 0.574 5.055 4.480 0.002 0.000 0.310 63 M C 0.114 176.381 176.300 -0.054 0.000 1.217 63 M CA -0.712 54.542 55.300 -0.076 0.000 0.894 63 M CB 1.956 34.458 32.600 -0.163 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.564 122.932 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.809 4.320 0.002 0.000 0.226 64 K C -1.418 175.156 176.600 -0.043 0.000 1.031 64 K CA -0.228 56.043 56.287 -0.026 0.000 1.026 64 K CB 0.283 32.782 32.500 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.540 123.732 121.223 -0.052 0.000 2.397 65 L HA 0.344 4.685 4.340 0.002 0.000 0.271 65 L C 0.466 177.335 176.870 -0.003 0.000 1.148 65 L CA -0.787 54.022 54.840 -0.052 0.000 0.825 65 L CB 0.455 42.461 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.128 119.792 119.914 0.011 0.000 3.001 66 V HA 0.622 4.744 4.120 0.002 0.000 0.314 66 V C -0.949 175.191 176.094 0.076 0.000 1.099 66 V CA -0.784 61.550 62.300 0.057 0.000 0.989 66 V CB 1.869 33.742 31.823 0.083 0.000 1.040 66 V HN 0.839 nan 8.190 nan 0.000 0.434 67 Q N 1.106 120.954 119.800 0.079 0.000 2.238 67 Q HA -0.120 4.222 4.340 0.002 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.640 55.803 0.053 0.000 0.653 67 Q CB -1.773 27.013 28.738 0.079 0.000 0.781 67 Q HN 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.219 115.759 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.099 4.350 0.002 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.946 64.008 62.100 -0.062 0.000 1.159 68 T CB -0.032 68.800 68.868 -0.059 0.000 0.863 68 T HN 0.503 nan 8.240 nan 0.000 0.434 69 R N 1.045 121.458 120.500 -0.145 0.000 2.105 69 R HA -0.045 4.296 4.340 0.002 0.000 0.239 69 R C 2.971 178.958 176.300 -0.521 0.000 1.135 69 R CA 1.495 57.399 56.100 -0.327 0.000 0.967 69 R CB -0.558 29.595 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.045 116.619 115.700 -0.210 0.000 2.356 70 S HA -0.100 4.371 4.470 0.002 0.000 0.223 70 S C 2.005 176.618 174.600 0.021 0.000 1.032 70 S CA 1.140 59.306 58.200 -0.056 0.000 1.005 70 S CB -0.146 63.078 63.200 0.039 0.000 0.867 70 S HN 0.199 nan 8.310 nan 0.000 0.449 71 I N 1.319 121.887 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.996 4.170 0.002 0.000 0.240 71 I C 2.030 178.201 176.117 0.090 0.000 1.081 71 I CA 1.057 62.390 61.300 0.055 0.000 1.353 71 I CB -0.401 37.599 38.000 -0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.229 120.984 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.078 4.340 0.002 0.000 0.210 72 L C 2.528 179.468 176.870 0.116 0.000 1.081 72 L CA 1.680 56.516 54.840 -0.007 0.000 0.752 72 L CB -1.081 40.930 42.059 -0.081 0.000 0.896 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 H N -2.319 116.841 119.070 0.150 0.000 2.387 73 H HA -0.219 4.338 4.556 0.002 0.000 0.299 73 H C 2.079 177.583 175.328 0.294 0.000 1.090 73 H CA 1.382 57.607 56.048 0.295 0.000 1.332 73 H CB -0.047 29.943 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.680 122.128 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.304 4.550 0.004 0.000 0.279 74 Y C 2.298 178.305 175.900 0.178 0.000 1.134 74 Y CA 1.563 59.769 58.100 0.178 0.000 1.113 74 Y CB -0.599 37.928 38.460 0.113 0.000 0.981 74 Y HN 0.033 nan 8.280 nan 0.000 0.487 75 I N 0.466 121.108 120.570 0.121 0.000 2.194 75 I HA -0.413 3.758 4.170 0.002 0.000 0.246 75 I C 2.678 178.832 176.117 0.062 0.000 1.093 75 I CA 1.415 62.737 61.300 0.036 0.000 1.355 75 I CB -0.955 37.070 38.000 0.042 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.397 123.255 122.820 0.063 0.000 1.883 76 A HA -0.270 4.051 4.320 0.002 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.232 54.302 52.037 0.055 0.000 0.624 76 A CB -0.628 18.328 19.000 -0.074 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.598 119.904 120.400 0.170 0.000 2.178 77 D HA -0.073 4.569 4.640 0.002 0.000 0.202 77 D C 1.649 177.907 176.300 -0.071 0.000 0.974 77 D CA 0.831 54.883 54.000 0.086 0.000 0.841 77 D CB -0.069 40.771 40.800 0.067 0.000 0.953 77 D HN 0.151 nan 8.370 nan 0.000 0.478 78 K N 0.072 120.361 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.273 4.320 0.002 0.000 0.199 78 K C 0.317 176.724 176.600 -0.322 0.000 1.045 78 K CA 0.620 56.729 56.287 -0.295 0.000 0.962 78 K CB -0.091 32.169 32.500 -0.400 0.000 0.759 78 K HN 0.331 nan 8.250 nan 0.000 0.469 79 H N -0.643 118.373 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.785 4.556 0.002 0.000 0.235 79 H C -0.458 174.844 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.523 56.048 -0.059 0.000 0.957 79 H CB -0.184 29.547 29.762 -0.053 0.000 2.117 79 H HN 0.125 nan 8.280 nan 0.000 0.602 80 N N 1.325 120.062 118.700 0.062 0.000 2.735 80 N HA -0.186 4.555 4.740 0.002 0.000 0.248 80 N C -0.236 175.289 175.510 0.025 0.000 1.083 80 N CA 0.239 53.311 53.050 0.037 0.000 0.703 80 N CB -0.573 37.918 38.487 0.006 0.000 1.005 80 N HN 0.466 nan 8.380 nan 0.000 0.550 81 L N -0.603 120.642 121.223 0.036 0.000 2.693 81 L HA 0.190 4.532 4.340 0.002 0.000 0.235 81 L C 0.753 177.590 176.870 -0.056 0.000 1.127 81 L CA -0.078 54.743 54.840 -0.031 0.000 0.914 81 L CB 0.097 42.117 42.059 -0.065 0.000 1.193 81 L HN 0.099 nan 8.230 nan 0.000 0.502 82 F N 1.124 121.065 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.009 4.527 0.001 0.000 0.300 82 F C 1.278 177.056 175.800 -0.036 0.000 1.106 82 F CA -0.293 57.694 58.000 -0.022 0.000 1.313 82 F CB -0.051 38.931 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.253 110.155 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 83 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 83 G C 0.506 175.436 174.900 0.051 0.000 1.353 83 G CA -0.153 45.006 45.100 0.098 0.000 0.872 83 G HN 0.208 nan 8.290 nan 0.000 0.557 84 K N 0.318 120.731 120.400 0.020 0.000 2.520 84 K HA 0.204 4.525 4.320 0.002 0.000 0.206 84 K C 0.449 177.040 176.600 -0.015 0.000 1.122 84 K CA 0.559 56.844 56.287 -0.003 0.000 1.045 84 K CB 0.928 33.423 32.500 -0.009 0.000 0.932 84 K HN 0.951 nan 8.250 nan 0.000 0.571 85 N N -1.579 117.111 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.765 4.740 0.002 0.000 0.248 85 N C 0.161 175.641 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.286 53.050 -0.034 0.000 0.884 85 N CB 0.211 38.683 38.487 -0.024 0.000 1.428 85 N HN -0.180 nan 8.380 nan 0.000 0.517 86 L N 0.123 121.312 121.223 -0.057 0.000 2.012 86 L HA 0.057 4.399 4.340 0.002 0.000 0.210 86 L C 1.694 178.532 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 54.840 -0.071 0.000 0.748 86 L CB -0.761 41.259 42.059 -0.065 0.000 0.891 86 L HN 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.056 120.436 120.400 -0.034 0.000 2.032 87 K HA -0.160 4.162 4.320 0.002 0.000 0.209 87 K C 2.007 178.594 176.600 -0.021 0.000 1.048 87 K CA 1.588 57.861 56.287 -0.024 0.000 0.927 87 K CB -0.526 31.968 32.500 -0.010 0.000 0.712 87 K HN 0.512 nan 8.250 nan 0.000 0.441 88 E N 0.391 120.587 120.200 -0.007 0.000 2.012 88 E HA -0.208 4.143 4.350 0.002 0.000 0.197 88 E C 2.291 178.903 176.600 0.021 0.000 1.007 88 E CA 1.134 57.542 56.400 0.013 0.000 0.816 88 E CB -0.181 29.536 29.700 0.029 0.000 0.762 88 E HN 0.208 nan 8.360 nan 0.000 0.451 89 R N 0.225 120.741 120.500 0.028 0.000 2.134 89 R HA -0.196 4.146 4.340 0.002 0.000 0.248 89 R C 2.405 178.730 176.300 0.041 0.000 1.143 89 R CA 2.242 58.373 56.100 0.052 0.000 0.957 89 R CB -0.380 29.827 30.300 -0.156 0.000 0.867 89 R HN 0.166 nan 8.270 nan 0.000 0.441 90 T N 1.228 115.758 114.554 -0.040 0.000 2.720 90 T HA -0.146 4.206 4.350 0.002 0.000 0.268 90 T C 1.757 176.392 174.700 -0.107 0.000 1.037 90 T CA 1.466 63.532 62.100 -0.057 0.000 1.144 90 T CB -0.115 68.718 68.868 -0.058 0.000 0.864 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 L N 0.386 121.498 121.223 -0.185 0.000 2.005 91 L HA -0.012 4.329 4.340 0.002 0.000 0.207 91 L C 2.568 179.008 176.870 -0.716 0.000 1.072 91 L CA 1.097 55.629 54.840 -0.514 0.000 0.744 91 L CB -0.625 41.173 42.059 -0.436 0.000 0.895 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 I N 0.092 120.490 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.821 4.170 0.002 0.000 0.246 92 I C 2.320 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.698 62.940 61.300 -0.097 0.000 1.355 92 I CB -0.705 37.330 38.000 0.059 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.208 121.655 120.400 0.077 0.000 2.087 93 D HA -0.205 4.436 4.640 0.002 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.743 55.827 54.000 0.140 0.000 0.828 93 D CB -0.133 40.754 40.800 0.145 0.000 0.968 93 D HN 0.194 nan 8.370 nan 0.000 0.448 94 M N -0.788 118.818 119.600 0.010 0.000 2.108 94 M HA -0.204 4.277 4.480 0.002 0.000 0.261 94 M C 2.130 178.594 176.300 0.275 0.000 1.066 94 M CA 1.092 56.448 55.300 0.093 0.000 1.107 94 M CB -0.323 32.306 32.600 0.049 0.000 1.356 94 M HN 0.133 nan 8.290 nan 0.000 0.406 95 Y N -0.229 120.187 120.300 0.193 0.000 2.165 95 Y HA -0.172 4.379 4.550 0.002 0.000 0.286 95 Y C 2.545 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.833 59.106 58.100 0.288 0.000 1.164 95 Y CB -1.593 37.039 38.460 0.287 0.000 0.978 95 Y HN 0.002 nan 8.280 nan 0.000 0.513 96 V N 0.166 120.260 119.914 0.299 0.000 2.261 96 V HA -0.249 3.872 4.120 0.002 0.000 0.246 96 V C 2.377 178.558 176.094 0.144 0.000 1.047 96 V CA 2.052 64.449 62.300 0.162 0.000 1.015 96 V CB -0.510 31.369 31.823 0.094 0.000 0.642 96 V HN 0.248 nan 8.190 nan 0.000 0.446 97 E N 0.769 121.068 120.200 0.166 0.000 2.058 97 E HA -0.184 4.167 4.350 0.002 0.000 0.194 97 E C 2.368 179.051 176.600 0.137 0.000 0.997 97 E CA 1.640 58.122 56.400 0.136 0.000 0.801 97 E CB -1.089 28.694 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.555 109.485 108.800 0.217 0.000 2.446 98 G HA2 -0.288 3.674 3.960 0.002 0.000 0.217 98 G HA3 -0.288 3.674 3.960 0.002 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.710 46.978 45.100 0.279 0.000 0.771 98 G HN 0.289 nan 8.290 nan 0.000 0.551 99 T N 1.417 116.027 114.554 0.094 0.000 2.746 99 T HA -0.017 4.335 4.350 0.002 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.750 62.796 62.100 -0.090 0.000 1.142 99 T CB -0.221 68.638 68.868 -0.014 0.000 0.866 99 T HN 0.126 nan 8.240 nan 0.000 0.444 100 L N 0.993 122.178 121.223 -0.062 0.000 2.129 100 L HA -0.176 4.166 4.340 0.002 0.000 0.212 100 L C 2.313 179.141 176.870 -0.071 0.000 1.087 100 L CA 1.303 56.108 54.840 -0.058 0.000 0.757 100 L CB -0.608 41.442 42.059 -0.015 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.434 101 D N -0.333 120.024 120.400 -0.071 0.000 2.178 101 D HA -0.165 4.477 4.640 0.002 0.000 0.202 101 D C 1.971 178.193 176.300 -0.130 0.000 0.974 101 D CA 0.913 54.880 54.000 -0.054 0.000 0.841 101 D CB 0.019 40.840 40.800 0.036 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.226 121.256 121.223 -0.321 0.000 2.095 102 L HA 0.010 4.351 4.340 0.002 0.000 0.204 102 L C 1.947 178.706 176.870 -0.184 0.000 1.080 102 L CA 1.008 55.641 54.840 -0.345 0.000 0.759 102 L CB -0.570 41.073 42.059 -0.693 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.063 121.187 121.223 -0.164 0.000 2.189 103 L HA -0.223 4.118 4.340 0.002 0.000 0.214 103 L C 2.379 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.874 56.656 54.840 -0.097 0.000 0.764 103 L CB -0.775 41.228 42.059 -0.093 0.000 0.900 103 L HN 0.458 nan 8.230 nan 0.000 0.436 104 E N -0.366 119.811 120.200 -0.039 0.000 2.085 104 E HA -0.222 4.130 4.350 0.002 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.600 58.001 56.400 0.001 0.000 0.801 104 E CB -0.390 29.307 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.124 121.110 121.223 0.018 0.000 2.127 105 L HA -0.208 4.133 4.340 0.002 0.000 0.211 105 L C 2.451 179.376 176.870 0.091 0.000 1.089 105 L CA 0.938 55.809 54.840 0.052 0.000 0.757 105 L CB -0.502 41.566 42.059 0.016 0.000 0.899 105 L HN 0.238 nan 8.230 nan 0.000 0.434 106 L N -0.520 120.732 121.223 0.048 0.000 2.044 106 L HA -0.189 4.153 4.340 0.002 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.063 55.938 54.840 0.059 0.000 0.747 106 L CB -0.282 41.782 42.059 0.007 0.000 0.903 106 L HN 0.193 nan 8.230 nan 0.000 0.435 107 I N -0.263 120.379 120.570 0.121 0.000 2.264 107 I HA -0.323 3.849 4.170 0.002 0.000 0.248 107 I C 2.387 178.650 176.117 0.244 0.000 1.111 107 I CA 1.642 63.042 61.300 0.166 0.000 1.382 107 I CB -0.292 37.774 38.000 0.109 0.000 1.060 107 I HN 0.368 nan 8.210 nan 0.000 0.418 108 M N -1.178 118.546 119.600 0.207 0.000 2.447 108 M HA -0.094 4.387 4.480 0.002 0.000 0.264 108 M C 2.285 178.763 176.300 0.297 0.000 1.095 108 M CA 0.793 56.234 55.300 0.235 0.000 1.125 108 M CB -0.801 31.881 32.600 0.137 0.000 1.389 108 M HN 0.241 nan 8.290 nan 0.000 0.459 109 H N 2.299 121.462 119.070 0.155 0.000 2.267 109 H HA -0.166 4.391 4.556 0.002 0.000 0.291 109 H C -0.870 174.503 175.328 0.075 0.000 1.094 109 H CA 2.779 58.888 56.048 0.100 0.000 1.227 109 H CB -1.280 28.517 29.762 0.059 0.000 1.351 109 H HN 0.125 nan 8.280 nan 0.000 0.483 110 P HA -0.144 nan 4.420 nan 0.000 0.220 110 P C 0.626 177.664 177.300 -0.438 0.000 1.144 110 P CA 1.339 64.276 63.100 -0.271 0.000 0.800 110 P CB -0.535 30.922 31.700 -0.404 0.000 0.772 111 F N -1.253 118.689 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.740 4.527 0.002 0.000 0.297 111 F C 1.237 177.052 175.800 0.026 0.000 1.132 111 F CA -0.289 57.732 58.000 0.034 0.000 1.372 111 F CB -0.292 38.710 39.000 0.003 0.000 1.003 111 F HN -0.197 nan 8.300 nan 0.000 0.524 112 L N 0.472 121.715 121.223 0.033 0.000 2.399 112 L HA 0.366 4.708 4.340 0.002 0.000 0.265 112 L C 0.054 176.914 176.870 -0.018 0.000 1.089 112 L CA -1.223 53.611 54.840 -0.011 0.000 0.802 112 L CB 1.086 43.059 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.746 123.145 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.469 4.320 0.002 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.765 54.522 56.287 -0.001 0.000 0.934 113 K CB -0.036 32.469 32.500 0.009 0.000 1.093 113 K HN 0.207 nan 8.250 nan 0.000 0.459 114 P HA -0.398 nan 4.420 nan 0.000 0.235 114 P C 0.793 178.088 177.300 -0.007 0.000 1.143 114 P CA 1.878 64.962 63.100 -0.026 0.000 0.925 114 P CB 0.247 31.940 31.700 -0.012 0.000 0.765 115 D N -0.846 119.553 120.400 -0.001 0.000 2.117 115 D HA -0.165 4.477 4.640 0.002 0.000 0.198 115 D C 1.322 177.631 176.300 0.015 0.000 0.982 115 D CA 1.575 55.581 54.000 0.009 0.000 0.828 115 D CB -0.858 39.947 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.104 120.301 120.400 0.008 0.000 2.277 116 D HA -0.068 4.573 4.640 0.002 0.000 0.208 116 D C 2.087 178.401 176.300 0.023 0.000 0.962 116 D CA 0.376 54.385 54.000 0.016 0.000 0.865 116 D CB -0.235 40.572 40.800 0.011 0.000 0.939 116 D HN 0.464 nan 8.370 nan 0.000 0.510 117 Q N 0.123 119.915 119.800 -0.012 0.000 2.135 117 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 117 Q C 1.976 178.096 176.000 0.199 0.000 0.981 117 Q CA 1.226 57.026 55.803 -0.004 0.000 0.856 117 Q CB -0.058 28.615 28.738 -0.108 0.000 0.902 117 Q HN 0.215 nan 8.270 nan 0.000 0.425 118 Q N 0.906 120.772 119.800 0.110 0.000 2.046 118 Q HA -0.137 4.205 4.340 0.002 0.000 0.200 118 Q C 1.977 178.029 176.000 0.087 0.000 0.975 118 Q CA 1.206 57.071 55.803 0.103 0.000 0.836 118 Q CB -0.033 28.746 28.738 0.067 0.000 0.896 118 Q HN -0.005 nan 8.270 nan 0.000 0.428 119 K N 0.505 120.946 120.400 0.069 0.000 2.044 119 K HA -0.211 4.110 4.320 0.002 0.000 0.210 119 K C 1.659 178.299 176.600 0.067 0.000 1.049 119 K CA 1.636 57.956 56.287 0.056 0.000 0.927 119 K CB -0.116 32.410 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.443 120 E N 0.444 120.703 120.200 0.098 0.000 2.160 120 E HA -0.121 4.231 4.350 0.002 0.000 0.195 120 E C 2.142 178.799 176.600 0.096 0.000 0.991 120 E CA 0.821 57.294 56.400 0.122 0.000 0.810 120 E CB -0.215 29.598 29.700 0.189 0.000 0.742 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.759 120.726 119.914 0.087 0.000 2.307 121 V HA -0.214 3.907 4.120 0.002 0.000 0.245 121 V C 2.583 178.682 176.094 0.009 0.000 1.045 121 V CA 1.258 63.561 62.300 0.006 0.000 1.024 121 V CB -0.564 31.263 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.706 120.637 119.914 0.028 0.000 2.324 122 V HA -0.353 3.768 4.120 0.002 0.000 0.250 122 V C 2.336 178.441 176.094 0.018 0.000 1.060 122 V CA 2.687 65.001 62.300 0.023 0.000 1.042 122 V CB -1.005 30.835 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.215 118.499 118.700 0.025 0.000 2.120 123 N HA -0.187 4.554 4.740 0.002 0.000 0.188 123 N C 1.812 177.325 175.510 0.005 0.000 1.024 123 N CA 1.870 54.932 53.050 0.020 0.000 0.852 123 N CB -0.215 38.290 38.487 0.029 0.000 1.003 123 N HN 0.476 nan 8.380 nan 0.000 0.424 124 M N -0.226 119.370 119.600 -0.006 0.000 2.080 124 M HA -0.147 4.335 4.480 0.002 0.000 0.260 124 M C 2.312 178.577 176.300 -0.059 0.000 1.068 124 M CA 1.727 57.005 55.300 -0.037 0.000 1.109 124 M CB -0.645 31.920 32.600 -0.058 0.000 1.342 124 M HN 0.245 nan 8.290 nan 0.000 0.405 125 A N 0.647 123.447 122.820 -0.034 0.000 1.892 125 A HA -0.238 4.083 4.320 0.002 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.963 53.986 52.037 -0.023 0.000 0.631 125 A CB -0.856 18.151 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.511 119.283 119.800 -0.011 0.000 2.046 126 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 126 Q C 2.050 178.033 176.000 -0.029 0.000 0.975 126 Q CA 1.329 57.128 55.803 -0.007 0.000 0.836 126 Q CB -0.246 28.494 28.738 0.003 0.000 0.896 126 Q HN 0.536 nan 8.270 nan 0.000 0.428 127 K N 0.810 121.196 120.400 -0.024 0.000 2.057 127 K HA -0.104 4.217 4.320 0.002 0.000 0.207 127 K C 2.145 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.181 57.469 56.287 0.002 0.000 0.931 127 K CB -0.323 32.234 32.500 0.095 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.440 128 A N 1.972 124.681 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.156 4.320 0.002 0.000 0.217 128 A C 2.163 179.390 177.584 -0.594 0.000 1.191 128 A CA 1.319 53.004 52.037 -0.587 0.000 0.623 128 A CB -0.421 18.057 19.000 -0.870 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.352 120.069 120.570 -0.247 0.000 2.252 129 I HA -0.177 3.994 4.170 0.002 0.000 0.245 129 I C 2.332 178.510 176.117 0.101 0.000 1.102 129 I CA 1.322 62.664 61.300 0.072 0.000 1.385 129 I CB -0.960 37.135 38.000 0.158 0.000 1.064 129 I HN 0.319 nan 8.210 nan 0.000 0.414 130 I N -0.473 120.091 120.570 -0.010 0.000 2.556 130 I HA -0.143 4.028 4.170 0.002 0.000 0.251 130 I C 2.706 178.751 176.117 -0.121 0.000 1.105 130 I CA 0.576 61.861 61.300 -0.025 0.000 1.436 130 I CB -0.134 37.846 38.000 -0.033 0.000 1.139 130 I HN 0.059 nan 8.210 nan 0.000 0.438 131 R N -0.338 120.023 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.293 4.340 0.002 0.000 0.220 131 R C 2.085 177.964 176.300 -0.703 0.000 1.118 131 R CA 1.314 57.116 56.100 -0.497 0.000 0.986 131 R CB 0.011 29.911 30.300 -0.668 0.000 0.884 131 R HN 0.168 nan 8.270 nan 0.000 0.439 132 Y N -1.252 118.925 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.621 4.550 0.002 0.000 0.285 132 Y C 1.917 177.752 175.900 -0.108 0.000 1.130 132 Y CA 0.333 58.310 58.100 -0.205 0.000 1.144 132 Y CB -0.728 37.679 38.460 -0.089 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.603 120.491 119.950 -0.102 0.000 2.106 133 F HA -0.208 4.321 4.527 0.003 0.000 0.299 133 F C -0.622 174.964 175.800 -0.357 0.000 1.082 133 F CA 1.252 59.009 58.000 -0.405 0.000 1.244 133 F CB -2.495 35.812 39.000 -1.155 0.000 0.997 133 F HN 0.125 nan 8.300 nan 0.000 0.486 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 2.181 179.434 177.300 -0.078 0.000 1.150 134 P CA 1.250 64.410 63.100 0.099 0.000 0.832 134 P CB -0.049 31.716 31.700 0.108 0.000 0.787 135 V N -1.130 118.620 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.882 4.120 0.002 0.000 0.246 135 V C 2.233 178.083 176.094 -0.406 0.000 1.049 135 V CA 1.872 63.910 62.300 -0.437 0.000 1.024 135 V CB -1.475 29.900 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.634 120.468 119.950 -0.194 0.000 2.102 136 F HA -0.116 4.412 4.527 0.002 0.000 0.298 136 F C 2.465 178.089 175.800 -0.293 0.000 1.105 136 F CA 1.620 59.441 58.000 -0.298 0.000 1.239 136 F CB -0.969 37.845 39.000 -0.309 0.000 0.991 136 F HN 0.168 nan 8.300 nan 0.000 0.474 137 E N 0.886 121.078 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.065 4.350 0.002 0.000 0.198 137 E C 2.249 178.712 176.600 -0.228 0.000 1.007 137 E CA 2.013 58.393 56.400 -0.032 0.000 0.809 137 E CB -0.217 29.616 29.700 0.223 0.000 0.749 137 E HN 0.294 nan 8.360 nan 0.000 0.450 138 K N 0.089 120.385 120.400 -0.173 0.000 2.020 138 K HA -0.202 4.119 4.320 0.002 0.000 0.212 138 K C 2.170 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.991 58.144 56.287 -0.224 0.000 0.929 138 K CB -0.363 32.050 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.005 121.431 120.570 -0.240 0.000 2.118 139 I HA -0.348 3.824 4.170 0.002 0.000 0.241 139 I C 2.285 178.093 176.117 -0.515 0.000 1.070 139 I CA 1.394 62.549 61.300 -0.240 0.000 1.327 139 I CB -0.221 37.700 38.000 -0.131 0.000 1.034 139 I HN 0.256 nan 8.210 nan 0.000 0.405 140 L N -0.082 120.829 121.223 -0.520 0.000 2.046 140 L HA -0.230 4.111 4.340 0.002 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.365 55.821 54.840 -0.640 0.000 0.747 140 L CB -0.570 41.288 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.265 120.238 120.500 -0.877 0.000 2.120 141 R HA -0.117 4.224 4.340 0.002 0.000 0.234 141 R C 1.929 177.915 176.300 -0.524 0.000 1.123 141 R CA 1.364 56.767 56.100 -1.161 0.000 0.975 141 R CB -0.279 29.275 30.300 -1.244 0.000 0.866 141 R HN 0.355 nan 8.270 nan 0.000 0.446 142 G N -1.089 107.465 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.855 3.960 0.002 0.000 0.209 142 G HA3 -0.107 3.855 3.960 0.002 0.000 0.209 142 G C 0.448 175.299 174.900 -0.083 0.000 1.165 142 G CA 0.452 45.429 45.100 -0.205 0.000 0.776 142 G HN 0.658 nan 8.290 nan 0.000 0.541 143 H N -4.167 114.880 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.833 4.556 0.004 0.000 0.260 143 H C 1.706 177.059 175.328 0.042 0.000 1.183 143 H CA -0.244 55.813 56.048 0.016 0.000 1.159 143 H CB -0.315 29.470 29.762 0.039 0.000 1.567 143 H HN 0.201 nan 8.280 nan 0.000 0.648 144 G N 0.966 109.892 108.800 0.211 0.000 2.196 144 G HA2 -0.380 3.581 3.960 0.002 0.000 0.268 144 G HA3 -0.380 3.581 3.960 0.002 0.000 0.268 144 G C 0.211 175.314 174.900 0.337 0.000 0.975 144 G CA 0.747 45.993 45.100 0.244 0.000 0.648 144 G HN 0.736 nan 8.290 nan 0.000 0.538 145 Q N 0.058 120.247 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.971 4.340 0.002 0.000 0.222 145 Q C 1.099 177.261 176.000 0.270 0.000 1.003 145 Q CA 0.111 56.101 55.803 0.313 0.000 0.936 145 Q CB 0.713 29.492 28.738 0.068 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.410 115.291 115.700 0.002 0.000 2.631 146 S HA 0.197 4.669 4.470 0.002 0.000 0.217 146 S C -0.594 173.552 174.600 -0.756 0.000 0.958 146 S CA 0.007 58.006 58.200 -0.335 0.000 0.920 146 S CB -0.112 62.773 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.260 119.879 119.950 0.315 0.000 2.588 147 F HA 0.487 5.015 4.527 0.002 0.000 0.314 147 F C 0.868 176.872 175.800 0.341 0.000 1.069 147 F CA -1.316 56.871 58.000 0.311 0.000 0.931 147 F CB 0.991 40.076 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.734 122.268 121.223 0.519 0.000 2.056 148 L HA 0.018 4.360 4.340 0.002 0.000 0.207 148 L C -0.087 177.046 176.870 0.438 0.000 1.078 148 L CA 1.099 56.172 54.840 0.389 0.000 0.749 148 L CB -0.104 42.116 42.059 0.269 0.000 0.901 148 L HN 0.271 nan 8.230 nan 0.000 0.433 149 V N -1.024 119.098 119.914 0.348 0.000 2.638 149 V HA 0.476 4.598 4.120 0.002 0.000 0.306 149 V C 0.578 176.743 176.094 0.118 0.000 1.052 149 V CA -0.338 62.098 62.300 0.227 0.000 0.885 149 V CB 1.335 33.285 31.823 0.213 0.000 0.999 149 V HN 0.407 nan 8.190 nan 0.000 0.424 150 G N 4.392 113.221 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.629 3.960 0.002 0.000 0.287 150 G HA3 -0.332 3.629 3.960 0.002 0.000 0.287 150 G C 0.642 175.536 174.900 -0.012 0.000 1.018 150 G CA 0.915 46.017 45.100 0.004 0.000 0.855 150 G HN 1.252 nan 8.290 nan 0.000 0.507 151 N N -1.472 117.251 118.700 0.039 0.000 2.681 151 N HA -0.193 4.549 4.740 0.002 0.000 0.250 151 N C 0.343 175.808 175.510 -0.076 0.000 1.133 151 N CA 2.374 55.512 53.050 0.147 0.000 0.732 151 N CB -0.719 37.822 38.487 0.090 0.000 1.107 151 N HN 1.358 nan 8.380 nan 0.000 0.559 152 Q N -0.694 118.874 119.800 -0.386 0.000 2.416 152 Q HA 0.445 4.787 4.340 0.002 0.000 0.281 152 Q C -0.939 174.394 176.000 -1.111 0.000 1.067 152 Q CA -0.970 54.262 55.803 -0.953 0.000 0.809 152 Q CB 1.111 29.599 28.738 -0.416 0.000 1.418 152 Q HN 0.122 nan 8.270 nan 0.000 0.411 153 L N 2.817 123.254 121.223 -1.309 0.000 2.525 153 L HA 0.245 4.587 4.340 0.002 0.000 0.278 153 L C -0.531 176.227 176.870 -0.187 0.000 1.218 153 L CA 1.252 55.822 54.840 -0.451 0.000 0.878 153 L CB 0.797 42.744 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.524 119.202 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.874 4.470 0.002 0.000 0.289 154 S C 0.449 175.021 174.600 -0.046 0.000 1.149 154 S CA -0.543 57.633 58.200 -0.039 0.000 0.850 154 S CB 0.804 64.008 63.200 0.007 0.000 1.151 154 S HN 0.619 nan 8.310 nan 0.000 0.491 155 L N 1.490 122.633 121.223 -0.134 0.000 2.083 155 L HA 0.159 4.500 4.340 0.002 0.000 0.209 155 L C 2.674 179.489 176.870 -0.091 0.000 1.083 155 L CA 2.559 57.302 54.840 -0.162 0.000 0.752 155 L CB -1.360 40.492 42.059 -0.345 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.743 122.057 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.077 4.320 0.002 0.000 0.219 156 A C 1.994 179.583 177.584 0.009 0.000 1.176 156 A CA 2.010 54.075 52.037 0.047 0.000 0.631 156 A CB -0.797 18.339 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.133 120.314 120.400 0.078 0.000 2.117 157 D HA -0.103 4.538 4.640 0.002 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.658 55.733 54.000 0.125 0.000 0.828 157 D CB -0.440 40.495 40.800 0.224 0.000 0.967 157 D HN 0.289 nan 8.370 nan 0.000 0.464 158 V N 1.873 121.760 119.914 -0.044 0.000 2.358 158 V HA -0.195 3.927 4.120 0.002 0.000 0.246 158 V C 2.505 178.434 176.094 -0.274 0.000 1.047 158 V CA 0.939 63.174 62.300 -0.108 0.000 1.035 158 V CB -0.271 31.533 31.823 -0.033 0.000 0.658 158 V HN 0.151 nan 8.190 nan 0.000 0.452 159 I N -0.320 120.123 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.014 4.170 0.002 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.397 62.545 61.300 -0.255 0.000 1.385 159 I CB -1.139 36.770 38.000 -0.151 0.000 1.064 159 I HN 0.325 nan 8.210 nan 0.000 0.414 160 L N 0.918 122.002 121.223 -0.231 0.000 2.012 160 L HA -0.209 4.133 4.340 0.002 0.000 0.210 160 L C 2.405 179.146 176.870 -0.216 0.000 1.073 160 L CA 1.677 56.371 54.840 -0.243 0.000 0.748 160 L CB -1.001 40.853 42.059 -0.341 0.000 0.891 160 L HN 0.141 nan 8.230 nan 0.000 0.431 161 L N -0.213 120.867 121.223 -0.238 0.000 1.989 161 L HA -0.281 4.061 4.340 0.002 0.000 0.211 161 L C 2.659 179.248 176.870 -0.468 0.000 1.071 161 L CA 2.457 57.125 54.840 -0.286 0.000 0.749 161 L CB -1.090 40.797 42.059 -0.287 0.000 0.890 161 L HN 0.657 nan 8.230 nan 0.000 0.431 162 Q N -1.343 117.944 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.070 4.340 0.002 0.000 0.209 162 Q C 1.879 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.093 58.238 55.803 -1.096 0.000 0.859 162 Q CB -0.356 27.610 28.738 -1.286 0.000 0.920 162 Q HN 0.605 nan 8.270 nan 0.000 0.415 163 T N 1.138 115.502 114.554 -0.316 0.000 2.737 163 T HA -0.083 4.268 4.350 0.002 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.405 63.415 62.100 -0.151 0.000 1.144 163 T CB -0.239 68.552 68.868 -0.128 0.000 0.866 163 T HN 0.289 nan 8.240 nan 0.000 0.434 164 I N 0.928 121.478 120.570 -0.033 0.000 2.208 164 I HA -0.177 3.994 4.170 0.002 0.000 0.245 164 I C 2.213 178.350 176.117 0.033 0.000 1.097 164 I CA 1.269 62.602 61.300 0.054 0.000 1.363 164 I CB -0.377 37.597 38.000 -0.043 0.000 1.051 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 L N 0.199 121.415 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.165 4.340 0.002 0.000 0.207 165 L C 2.856 179.755 176.870 0.047 0.000 1.078 165 L CA 1.245 56.107 54.840 0.036 0.000 0.749 165 L CB -0.881 41.230 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.258 123.094 122.820 0.027 0.000 1.940 166 A HA -0.172 4.149 4.320 0.002 0.000 0.219 166 A C 2.297 179.888 177.584 0.012 0.000 1.176 166 A CA 1.516 53.568 52.037 0.025 0.000 0.631 166 A CB -0.663 18.336 19.000 -0.002 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.745 120.492 121.223 0.023 0.000 2.056 167 L HA -0.159 4.182 4.340 0.002 0.000 0.207 167 L C 2.535 179.431 176.870 0.042 0.000 1.078 167 L CA 1.380 56.236 54.840 0.027 0.000 0.749 167 L CB -0.450 41.657 42.059 0.079 0.000 0.901 167 L HN 0.460 nan 8.230 nan 0.000 0.433 168 E N -0.066 120.172 120.200 0.063 0.000 2.265 168 E HA -0.237 4.115 4.350 0.002 0.000 0.196 168 E C 1.873 178.496 176.600 0.038 0.000 0.996 168 E CA 0.941 57.377 56.400 0.060 0.000 0.832 168 E CB -0.034 29.701 29.700 0.058 0.000 0.756 168 E HN 0.584 nan 8.360 nan 0.000 0.491 169 E N 0.761 120.978 120.200 0.028 0.000 2.150 169 E HA -0.147 4.204 4.350 0.002 0.000 0.193 169 E C 1.785 178.387 176.600 0.003 0.000 0.985 169 E CA 0.852 57.262 56.400 0.018 0.000 0.814 169 E CB 0.086 29.796 29.700 0.015 0.000 0.752 169 E HN 0.178 nan 8.360 nan 0.000 0.466 170 K N -0.007 120.386 120.400 -0.012 0.000 2.242 170 K HA 0.159 4.481 4.320 0.002 0.000 0.200 170 K C 0.542 177.139 176.600 -0.006 0.000 1.050 170 K CA 0.535 56.803 56.287 -0.031 0.000 0.981 170 K CB 0.797 33.239 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.949 122.528 120.570 0.015 0.000 2.714 171 I HA 0.139 4.311 4.170 0.002 0.000 0.276 171 I C -2.270 173.883 176.117 0.060 0.000 1.196 171 I CA -1.889 59.434 61.300 0.037 0.000 1.068 171 I CB 1.877 39.903 38.000 0.043 0.000 1.291 171 I HN -0.199 nan 8.210 nan 0.000 0.530 172 P HA -0.172 nan 4.420 nan 0.000 0.218 172 P C 0.681 178.018 177.300 0.062 0.000 1.146 172 P CA 1.506 64.635 63.100 0.049 0.000 0.813 172 P CB -0.024 31.697 31.700 0.035 0.000 0.778 173 N N -1.289 117.454 118.700 0.072 0.000 2.203 173 N HA 0.044 4.785 4.740 0.002 0.000 0.207 173 N C 1.389 176.980 175.510 0.135 0.000 1.130 173 N CA -0.306 52.795 53.050 0.085 0.000 0.861 173 N CB -0.868 37.659 38.487 0.066 0.000 1.005 173 N HN 0.101 nan 8.380 nan 0.000 0.507 174 I N 1.111 121.782 120.570 0.168 0.000 2.300 174 I HA -0.222 3.949 4.170 0.002 0.000 0.252 174 I C 1.871 178.230 176.117 0.402 0.000 1.119 174 I CA 1.233 62.697 61.300 0.273 0.000 1.384 174 I CB 0.118 38.286 38.000 0.279 0.000 1.062 174 I HN 0.123 nan 8.210 nan 0.000 0.426 175 L N -0.278 121.110 121.223 0.276 0.000 2.313 175 L HA -0.142 4.200 4.340 0.002 0.000 0.214 175 L C 2.578 179.627 176.870 0.299 0.000 1.119 175 L CA 1.066 56.065 54.840 0.265 0.000 0.809 175 L CB -0.695 41.406 42.059 0.070 0.000 0.933 175 L HN 0.477 nan 8.230 nan 0.000 0.449 176 S N 1.306 117.111 115.700 0.176 0.000 2.451 176 S HA -0.396 4.075 4.470 0.002 0.000 0.272 176 S C 1.835 176.424 174.600 -0.018 0.000 1.136 176 S CA 1.707 59.949 58.200 0.070 0.000 1.209 176 S CB -0.915 62.316 63.200 0.052 0.000 1.130 176 S HN 0.436 nan 8.310 nan 0.000 0.440 177 A N 0.032 122.770 122.820 -0.136 0.000 2.261 177 A HA 0.495 4.817 4.320 0.002 0.000 0.208 177 A C 0.313 177.422 177.584 -0.791 0.000 1.223 177 A CA -0.076 51.653 52.037 -0.513 0.000 0.833 177 A CB -0.680 17.913 19.000 -0.680 0.000 0.830 177 A HN 0.568 nan 8.150 nan 0.000 0.483 178 F N -0.682 119.289 119.950 0.035 0.000 2.564 178 F HA 0.287 4.815 4.527 0.002 0.000 0.329 178 F C -1.692 174.113 175.800 0.007 0.000 1.458 178 F CA -2.120 55.900 58.000 0.033 0.000 1.117 178 F CB 0.957 39.948 39.000 -0.015 0.000 1.383 178 F HN 0.012 nan 8.300 nan 0.000 0.571 179 P HA -0.276 nan 4.420 nan 0.000 0.218 179 P C 1.638 178.867 177.300 -0.117 0.000 1.154 179 P CA 1.889 64.960 63.100 -0.048 0.000 0.872 179 P CB 0.128 31.749 31.700 -0.131 0.000 0.790 180 F N -0.576 119.392 119.950 0.030 0.000 2.075 180 F HA -0.115 4.413 4.527 0.001 0.000 0.297 180 F C 2.750 178.551 175.800 0.001 0.000 1.113 180 F CA 1.199 59.202 58.000 0.004 0.000 1.218 180 F CB -1.426 37.557 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.253 121.083 121.223 0.190 0.000 2.081 181 L HA -0.303 4.038 4.340 0.002 0.000 0.212 181 L C 2.447 179.350 176.870 0.056 0.000 1.080 181 L CA 1.482 56.335 54.840 0.021 0.000 0.754 181 L CB -0.774 41.169 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.525 119.304 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.085 4.340 0.002 0.000 0.202 182 Q C 2.068 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.537 57.351 55.803 0.018 0.000 0.840 182 Q CB -0.225 28.515 28.738 0.005 0.000 0.898 182 Q HN 0.519 nan 8.270 nan 0.000 0.424 183 E N 0.351 120.552 120.200 0.001 0.000 2.031 183 E HA -0.239 4.112 4.350 0.002 0.000 0.193 183 E C 1.871 178.494 176.600 0.039 0.000 0.994 183 E CA 1.070 57.464 56.400 -0.009 0.000 0.800 183 E CB -0.189 29.472 29.700 -0.065 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.447 184 Y N 1.516 121.780 120.300 -0.061 0.000 2.062 184 Y HA -0.340 4.211 4.550 0.002 0.000 0.276 184 Y C 2.428 178.274 175.900 -0.091 0.000 1.189 184 Y CA 2.492 60.541 58.100 -0.085 0.000 1.130 184 Y CB -0.798 37.620 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.169 114.403 114.554 0.031 0.000 2.720 185 T HA -0.212 4.139 4.350 0.002 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.793 63.847 62.100 -0.076 0.000 1.144 185 T CB -0.791 68.075 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.770 121.651 119.914 -0.056 0.000 2.237 186 V HA -0.211 3.910 4.120 0.002 0.000 0.245 186 V C 2.466 178.518 176.094 -0.070 0.000 1.046 186 V CA 1.670 63.942 62.300 -0.048 0.000 1.007 186 V CB -0.520 31.282 31.823 -0.035 0.000 0.638 186 V HN 0.521 nan 8.190 nan 0.000 0.445 187 K N 0.041 120.382 120.400 -0.099 0.000 2.044 187 K HA -0.202 4.120 4.320 0.002 0.000 0.210 187 K C 2.154 178.674 176.600 -0.133 0.000 1.049 187 K CA 1.654 57.872 56.287 -0.115 0.000 0.927 187 K CB -0.575 31.836 32.500 -0.148 0.000 0.713 187 K HN 0.342 nan 8.250 nan 0.000 0.443 188 L N 1.420 122.504 121.223 -0.232 0.000 2.013 188 L HA -0.210 4.131 4.340 0.002 0.000 0.212 188 L C 2.391 179.228 176.870 -0.055 0.000 1.073 188 L CA 1.475 56.199 54.840 -0.193 0.000 0.753 188 L CB -0.680 41.176 42.059 -0.338 0.000 0.890 188 L HN 0.204 nan 8.230 nan 0.000 0.432 189 S N -0.330 115.346 115.700 -0.040 0.000 2.500 189 S HA -0.091 4.380 4.470 0.002 0.000 0.239 189 S C 1.440 176.056 174.600 0.027 0.000 0.989 189 S CA 0.797 59.018 58.200 0.034 0.000 0.951 189 S CB -0.427 62.804 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.210 119.909 118.700 -0.001 0.000 2.416 190 N HA 0.136 4.877 4.740 0.002 0.000 0.177 190 N C 0.273 175.792 175.510 0.016 0.000 1.036 190 N CA 0.276 53.329 53.050 0.004 0.000 0.901 190 N CB 0.013 38.498 38.487 -0.004 0.000 0.976 190 N HN 0.432 nan 8.380 nan 0.000 0.444 191 I N 3.513 124.097 120.570 0.024 0.000 2.742 191 I HA -0.049 4.122 4.170 0.002 0.000 0.287 191 I C -1.146 174.993 176.117 0.036 0.000 1.186 191 I CA -1.084 60.240 61.300 0.040 0.000 1.417 191 I CB 0.277 38.313 38.000 0.060 0.000 1.377 191 I HN -0.154 nan 8.210 nan 0.000 0.556 192 P HA -0.272 nan 4.420 nan 0.000 0.217 192 P C 1.593 178.905 177.300 0.020 0.000 1.162 192 P CA 2.228 65.341 63.100 0.020 0.000 0.901 192 P CB -0.293 31.417 31.700 0.016 0.000 0.793 193 T N -1.612 112.953 114.554 0.018 0.000 2.635 193 T HA -0.210 4.141 4.350 0.002 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.632 63.738 62.100 0.010 0.000 1.156 193 T CB -1.519 67.346 68.868 -0.005 0.000 0.863 193 T HN 0.056 nan 8.240 nan 0.000 0.430 194 I N 1.655 122.247 120.570 0.037 0.000 2.142 194 I HA -0.175 3.996 4.170 0.002 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.761 63.104 61.300 0.072 0.000 1.343 194 I CB -0.500 37.568 38.000 0.113 0.000 1.046 194 I HN 0.287 nan 8.210 nan 0.000 0.405 195 K N 1.425 121.858 120.400 0.054 0.000 2.074 195 K HA -0.233 4.089 4.320 0.002 0.000 0.209 195 K C 2.290 178.900 176.600 0.018 0.000 1.048 195 K CA 1.665 57.973 56.287 0.034 0.000 0.926 195 K CB -0.035 32.477 32.500 0.021 0.000 0.713 195 K HN 0.284 nan 8.250 nan 0.000 0.444 196 R N -0.565 119.947 120.500 0.021 0.000 2.066 196 R HA -0.117 4.224 4.340 0.002 0.000 0.232 196 R C 2.340 178.634 176.300 -0.011 0.000 1.131 196 R CA 1.496 57.596 56.100 0.001 0.000 0.955 196 R CB -0.574 29.726 30.300 -0.001 0.000 0.851 196 R HN 0.212 nan 8.270 nan 0.000 0.432 197 F N 1.846 121.704 119.950 -0.153 0.000 2.154 197 F HA -0.158 4.371 4.527 0.003 0.000 0.301 197 F C 1.793 177.452 175.800 -0.235 0.000 1.087 197 F CA 1.415 59.271 58.000 -0.240 0.000 1.274 197 F CB -0.087 38.681 39.000 -0.387 0.000 1.009 197 F HN -0.089 nan 8.300 nan 0.000 0.485 198 L N -0.576 120.583 121.223 -0.107 0.000 2.240 198 L HA -0.045 4.297 4.340 0.002 0.000 0.211 198 L C 1.284 178.066 176.870 -0.147 0.000 1.106 198 L CA 0.406 55.161 54.840 -0.142 0.000 0.793 198 L CB -0.627 41.433 42.059 0.001 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.104 120.237 120.200 -0.112 0.000 2.585 199 E HA 0.090 4.441 4.350 0.002 0.000 0.256 199 E C -2.138 174.382 176.600 -0.133 0.000 1.383 199 E CA -1.575 54.768 56.400 -0.094 0.000 1.029 199 E CB -0.005 29.659 29.700 -0.061 0.000 1.044 199 E HN -0.043 nan 8.360 nan 0.000 0.595 200 P HA 0.133 nan 4.420 nan 0.000 0.279 200 P C -0.293 176.945 177.300 -0.104 0.000 1.252 200 P CA 0.123 63.160 63.100 -0.105 0.000 0.811 200 P CB 0.777 32.432 31.700 -0.074 0.000 1.035 201 G N 0.405 109.141 108.800 -0.106 0.000 2.221 201 G HA2 -0.176 3.785 3.960 0.002 0.000 0.265 201 G HA3 -0.176 3.785 3.960 0.002 0.000 0.265 201 G C 0.214 175.041 174.900 -0.121 0.000 1.041 201 G CA 0.356 45.398 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.422 114.170 115.700 -0.180 0.000 2.713 202 S HA 0.678 5.150 4.470 0.002 0.000 0.283 202 S C 0.994 175.476 174.600 -0.196 0.000 1.161 202 S CA -0.430 57.636 58.200 -0.224 0.000 0.999 202 S CB 1.763 64.718 63.200 -0.408 0.000 1.039 202 S HN 0.233 nan 8.310 nan 0.000 0.548 203 K N -0.036 120.304 120.400 -0.101 0.000 2.487 203 K HA 0.073 4.394 4.320 0.002 0.000 0.192 203 K C 0.376 177.018 176.600 0.070 0.000 1.027 203 K CA 0.038 56.357 56.287 0.053 0.000 1.054 203 K CB -0.122 32.436 32.500 0.096 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.665 122.865 120.400 -0.334 0.000 2.430 204 K HA -0.055 4.267 4.320 0.002 0.000 0.280 204 K C -0.274 176.193 176.600 -0.222 0.000 1.063 204 K CA 0.279 56.218 56.287 -0.580 0.000 1.071 204 K CB 0.437 31.969 32.500 -1.613 0.000 0.899 204 K HN -0.218 nan 8.250 nan 0.000 0.473 205 K N 4.964 125.339 120.400 -0.042 0.000 2.126 205 K HA 0.344 4.665 4.320 0.002 0.000 0.257 205 K C -2.290 174.281 176.600 -0.048 0.000 1.007 205 K CA -1.818 54.449 56.287 -0.032 0.000 0.928 205 K CB 0.781 33.286 32.500 0.009 0.000 1.013 205 K HN 0.533 nan 8.250 nan 0.000 0.473 206 P HA 0.396 nan 4.420 nan 0.000 0.286 206 P C -2.697 174.559 177.300 -0.074 0.000 1.292 206 P CA -2.261 60.801 63.100 -0.063 0.000 0.842 206 P CB -0.149 31.510 31.700 -0.069 0.000 1.207 207 P HA 0.238 nan 4.420 nan 0.000 0.271 207 P C -2.263 174.988 177.300 -0.082 0.000 1.220 207 P CA -1.099 61.973 63.100 -0.047 0.000 0.768 207 P CB -1.300 30.391 31.700 -0.015 0.000 0.848 208 P HA 0.061 nan 4.420 nan 0.000 0.265 208 P C -0.703 176.577 177.300 -0.033 0.000 1.193 208 P CA 0.213 63.221 63.100 -0.153 0.000 0.765 208 P CB 0.235 31.857 31.700 -0.130 0.000 0.823 209 D N -0.381 120.027 120.400 0.012 0.000 2.392 209 D HA 0.150 4.791 4.640 0.002 0.000 0.246 209 D C 1.044 177.375 176.300 0.053 0.000 1.013 209 D CA -0.813 53.203 54.000 0.025 0.000 0.993 209 D CB 0.566 41.379 40.800 0.020 0.000 1.219 209 D HN 0.225 nan 8.370 nan 0.000 0.538 210 E N 0.002 120.218 120.200 0.028 0.000 2.114 210 E HA -0.230 4.122 4.350 0.002 0.000 0.199 210 E C 1.757 178.388 176.600 0.052 0.000 1.008 210 E CA 1.325 57.742 56.400 0.028 0.000 0.810 210 E CB -0.105 29.607 29.700 0.020 0.000 0.739 210 E HN 0.584 nan 8.360 nan 0.000 0.456 211 I N 0.306 120.911 120.570 0.059 0.000 2.113 211 I HA -0.281 3.891 4.170 0.002 0.000 0.238 211 I C 2.477 178.647 176.117 0.089 0.000 1.070 211 I CA 1.406 62.745 61.300 0.064 0.000 1.332 211 I CB -1.151 36.882 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.074 121.360 120.300 -0.022 0.000 2.102 212 Y HA -0.320 4.231 4.550 0.002 0.000 0.280 212 Y C 2.507 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.020 60.108 58.100 -0.020 0.000 1.146 212 Y CB -0.693 37.748 38.460 -0.031 0.000 0.968 212 Y HN -0.015 nan 8.280 nan 0.000 0.504 213 V N 0.533 120.427 119.914 -0.034 0.000 2.255 213 V HA -0.339 3.783 4.120 0.002 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.285 64.488 62.300 -0.162 0.000 1.018 213 V CB -0.789 30.953 31.823 -0.135 0.000 0.641 213 V HN 0.263 nan 8.190 nan 0.000 0.445 214 R N 0.588 121.175 120.500 0.144 0.000 2.115 214 R HA -0.181 4.161 4.340 0.002 0.000 0.239 214 R C 2.398 178.767 176.300 0.116 0.000 1.133 214 R CA 2.629 58.844 56.100 0.193 0.000 0.935 214 R CB -1.532 28.823 30.300 0.092 0.000 0.853 214 R HN 0.548 nan 8.270 nan 0.000 0.433 215 T N -0.030 114.526 114.554 0.002 0.000 2.699 215 T HA -0.134 4.218 4.350 0.002 0.000 0.268 215 T C 1.836 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.589 63.655 62.100 -0.057 0.000 1.147 215 T CB -0.339 68.473 68.868 -0.094 0.000 0.862 215 T HN 0.027 nan 8.240 nan 0.000 0.446 216 V N 0.054 119.853 119.914 -0.192 0.000 2.358 216 V HA -0.146 3.976 4.120 0.002 0.000 0.246 216 V C 2.103 178.236 176.094 0.065 0.000 1.047 216 V CA 1.498 63.713 62.300 -0.142 0.000 1.035 216 V CB -0.656 30.950 31.823 -0.362 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.014 121.364 120.300 0.084 0.000 2.274 217 Y HA -0.174 4.377 4.550 0.003 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.684 59.836 58.100 0.085 0.000 1.203 217 Y CB -0.839 37.666 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.178 118.599 118.700 0.129 0.000 2.135 218 N HA -0.125 4.616 4.740 0.002 0.000 0.186 218 N C 1.649 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.254 54.309 53.050 0.008 0.000 0.849 218 N CB -0.222 38.259 38.487 -0.010 0.000 1.002 218 N HN 0.209 nan 8.380 nan 0.000 0.425 219 I N 0.229 120.633 120.570 -0.276 0.000 2.454 219 I HA -0.154 4.017 4.170 0.002 0.000 0.254 219 I C 0.030 175.643 176.117 -0.840 0.000 1.156 219 I CA 1.089 61.988 61.300 -0.668 0.000 1.433 219 I CB -0.242 37.113 38.000 -1.075 0.000 1.082 219 I HN 0.013 nan 8.210 nan 0.000 0.432 220 F N 0.000 119.891 119.950 -0.099 0.000 2.286 220 F HA 0.000 4.528 4.527 0.002 0.000 0.279 220 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 220 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574