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_D 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 0.027 nan 4.420 nan 0.000 0.265 5 P C -1.245 176.107 177.300 0.086 0.000 1.193 5 P CA -0.005 63.155 63.100 0.100 0.000 0.765 5 P CB 0.669 32.430 31.700 0.101 0.000 0.823 6 K N 2.958 123.369 120.400 0.018 0.000 2.307 6 K HA 0.404 4.723 4.320 -0.001 0.000 0.263 6 K C -1.205 175.304 176.600 -0.151 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 5.013 126.098 121.223 -0.229 0.000 2.272 7 L HA 0.287 4.627 4.340 -0.001 0.000 0.289 7 L C -0.255 176.408 176.870 -0.345 0.000 1.032 7 L CA -0.246 54.467 54.840 -0.212 0.000 0.810 7 L CB 1.054 43.006 42.059 -0.178 0.000 1.205 7 L HN 0.563 nan 8.230 nan 0.000 0.422 8 H N 4.365 123.471 119.070 0.060 0.000 2.519 8 H HA 0.513 5.068 4.556 -0.001 0.000 0.316 8 H C -1.237 174.298 175.328 0.345 0.000 1.065 8 H CA -0.270 55.861 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 2.143 122.602 120.300 0.265 0.000 2.879 9 Y HA 0.054 4.603 4.550 -0.001 0.000 0.385 9 Y C -2.781 173.377 175.900 0.430 0.000 1.153 9 Y CA -1.537 56.752 58.100 0.315 0.000 1.245 9 Y CB 1.104 39.735 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 0.280 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 0.894 119.530 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.123 4.740 -0.001 0.000 0.242 11 N C -0.226 175.209 175.510 -0.126 0.000 1.100 11 N CA 0.320 52.980 53.050 -0.650 0.000 0.946 11 N CB -0.772 36.888 38.487 -1.380 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.222 111.032 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.110 3.960 -0.001 0.000 0.294 12 G HA3 0.150 4.110 3.960 -0.001 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 -0.284 0.000 0.811 12 G HN 0.389 nan 8.290 nan 0.000 0.519 13 R N -0.488 119.894 120.500 -0.197 0.000 2.082 13 R HA 0.225 4.564 4.340 -0.001 0.000 0.228 13 R C 2.222 178.641 176.300 0.199 0.000 1.140 13 R CA 2.314 58.431 56.100 0.028 0.000 0.920 13 R CB -0.901 29.391 30.300 -0.013 0.000 0.828 13 R HN 1.534 nan 8.270 nan 0.000 0.430 14 G N 0.183 109.150 108.800 0.277 0.000 2.627 14 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.312 14 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.312 14 G C 0.444 175.485 174.900 0.236 0.000 1.299 14 G CA 0.843 46.227 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.758 119.857 120.500 0.190 0.000 2.254 15 R HA 0.215 4.555 4.340 -0.001 0.000 0.195 15 R C 2.537 178.727 176.300 -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 30.180 30.300 0.014 0.000 0.952 15 R HN 0.418 nan 8.270 nan 0.000 0.484 16 M N 1.423 120.726 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 16 M C 1.664 177.863 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.438 55.300 -0.499 0.000 1.096 16 M CB 0.013 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 -0.277 119.910 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 17 E C 1.745 178.492 176.600 0.246 0.000 1.000 17 E CA 2.059 58.557 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 -0.731 115.035 115.700 0.110 0.000 2.442 18 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 18 S C 2.048 176.669 174.600 0.035 0.000 1.007 18 S CA 0.997 59.243 58.200 0.078 0.000 0.965 18 S CB -0.183 62.994 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.355 122.240 119.914 -0.048 0.000 2.323 19 V HA -0.135 3.985 4.120 -0.001 0.000 0.244 19 V C 2.545 178.514 176.094 -0.208 0.000 1.041 19 V CA 1.541 63.758 62.300 -0.138 0.000 1.025 19 V CB -0.679 31.022 31.823 -0.204 0.000 0.656 19 V HN 0.386 nan 8.190 nan 0.000 0.451 20 R N -1.127 119.253 120.500 -0.200 0.000 2.103 20 R HA -0.237 4.103 4.340 -0.001 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 0.419 121.502 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.439 4.660 -0.001 0.000 0.318 21 W C 2.278 178.533 176.519 -0.440 0.000 1.227 21 W CA 1.311 58.311 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 0.318 120.219 119.914 -0.023 0.000 2.358 22 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 22 V C 2.140 178.142 176.094 -0.154 0.000 1.047 22 V CA 1.631 63.881 62.300 -0.083 0.000 1.035 22 V CB -1.082 30.690 31.823 -0.086 0.000 0.658 22 V HN 0.186 nan 8.190 nan 0.000 0.452 23 L N 0.085 121.213 121.223 -0.159 0.000 1.990 23 L HA -0.250 4.089 4.340 -0.001 0.000 0.213 23 L C 2.774 179.610 176.870 -0.057 0.000 1.072 23 L CA 1.888 56.669 54.840 -0.099 0.000 0.755 23 L CB -0.837 41.205 42.059 -0.029 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 A N -0.172 122.589 122.820 -0.099 0.000 1.883 24 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.038 53.968 52.037 -0.177 0.000 0.624 24 A CB -0.831 17.811 19.000 -0.596 0.000 0.822 24 A HN 0.459 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 0.207 4.527 4.320 -0.001 0.000 0.218 25 A C 2.338 179.876 177.584 -0.078 0.000 1.175 25 A CA 1.847 53.826 52.037 -0.097 0.000 0.628 25 A CB -0.858 18.119 19.000 -0.039 0.000 0.814 25 A HN 1.166 nan 8.150 nan 0.000 0.444 26 A N -1.332 121.412 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.693 4.320 -0.001 0.000 0.209 26 A C 1.790 179.327 177.584 -0.078 0.000 1.171 26 A CA 1.194 53.137 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 1.908 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 3.776 3.960 -0.001 0.000 0.273 27 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.358 45.445 45.100 -0.022 0.000 0.824 27 G HN 0.826 nan 8.290 nan 0.000 0.504 28 V N 0.136 120.046 119.914 -0.006 0.000 2.370 28 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 28 V C 0.678 176.822 176.094 0.083 0.000 1.029 28 V CA -0.668 61.660 62.300 0.047 0.000 0.870 28 V CB 1.631 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 3.935 124.151 120.200 0.026 0.000 2.343 29 E HA 0.602 4.952 4.350 -0.001 0.000 0.269 29 E C -0.930 175.686 176.600 0.027 0.000 1.047 29 E CA -0.160 56.189 56.400 -0.084 0.000 0.874 29 E CB 1.160 30.801 29.700 -0.099 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.517 119.421 119.950 -0.020 0.000 2.745 30 F HA 0.525 5.051 4.527 -0.001 0.000 0.316 30 F C -1.072 174.699 175.800 -0.048 0.000 1.155 30 F CA -1.152 56.830 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 -0.195 120.361 120.400 0.260 0.000 2.497 31 D HA 0.465 5.105 4.640 -0.001 0.000 0.243 31 D C -1.446 174.896 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.584 43.367 40.800 -0.029 0.000 1.344 31 D HN 0.673 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 4.659 4.350 -0.001 0.000 0.272 32 E C -1.089 175.139 176.600 -0.620 0.000 0.881 32 E CA -0.567 55.586 56.400 -0.412 0.000 0.754 32 E CB 2.914 32.262 29.700 -0.587 0.000 1.201 32 E HN 0.253 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 4.585 4.350 -0.001 0.000 0.255 33 E C -1.243 175.213 176.600 -0.240 0.000 0.881 33 E CA -0.578 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 0.265 nan 8.360 nan 0.000 0.421 34 F N 3.352 123.341 119.950 0.065 0.000 2.427 34 F HA 0.251 4.778 4.527 -0.001 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.517 57.537 58.000 0.091 0.000 1.191 34 F CB 0.449 39.498 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.991 125.405 121.223 0.317 0.000 2.349 35 L HA 0.285 4.625 4.340 -0.001 0.000 0.275 35 L C 0.533 177.444 176.870 0.068 0.000 1.115 35 L CA 0.124 55.042 54.840 0.129 0.000 0.820 35 L CB 0.834 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 4.510 4.350 -0.001 0.000 0.220 36 E C -0.490 176.061 176.600 -0.082 0.000 0.876 36 E CA -0.026 56.359 56.400 -0.024 0.000 1.190 36 E CB 1.114 30.821 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 4.551 4.350 -0.001 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 2.620 71.440 68.868 -0.080 0.000 1.156 37 T HN -0.108 nan 8.240 nan 0.000 0.490 38 K N 1.072 121.291 120.400 -0.300 0.000 2.044 38 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 38 K C 2.042 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.852 57.858 56.287 -0.468 0.000 0.927 38 K CB 0.046 32.332 32.500 -0.357 0.000 0.713 38 K HN 0.698 nan 8.250 nan 0.000 0.443 39 E N 0.622 120.717 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 39 E C 1.913 178.525 176.600 0.019 0.000 0.991 39 E CA 1.721 58.137 56.400 0.026 0.000 0.799 39 E CB -0.053 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 0.301 120.083 119.800 -0.031 0.000 2.181 40 Q HA -0.190 4.149 4.340 -0.001 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.165 56.968 55.803 0.000 0.000 0.862 40 Q CB -0.299 28.442 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 4.168 4.340 -0.001 0.000 0.208 41 L C 1.964 178.822 176.870 -0.019 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 2.114 42 Y HA -0.297 4.252 4.550 -0.001 0.000 0.282 42 Y C 2.478 178.388 175.900 0.017 0.000 1.165 42 Y CA 1.993 60.093 58.100 -0.000 0.000 1.148 42 Y CB -0.877 37.579 38.460 -0.007 0.000 0.972 42 Y HN 0.345 nan 8.280 nan 0.000 0.504 43 K N -0.976 119.544 120.400 0.201 0.000 2.211 43 K HA -0.141 4.178 4.320 -0.001 0.000 0.203 43 K C 1.939 178.640 176.600 0.169 0.000 1.050 43 K CA 1.153 57.527 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 2.403 123.720 121.223 0.156 0.000 2.027 44 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 44 L C 2.376 179.367 176.870 0.202 0.000 1.074 44 L CA 1.739 56.698 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 -1.409 118.473 119.800 0.138 0.000 2.083 45 Q HA -0.235 4.104 4.340 -0.001 0.000 0.198 45 Q C 1.785 177.808 176.000 0.038 0.000 0.969 45 Q CA 1.615 57.477 55.803 0.098 0.000 0.838 45 Q CB -0.721 28.104 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 4.496 4.640 -0.001 0.000 0.195 46 D C 1.959 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.742 55.744 54.000 0.004 0.000 0.840 46 D CB -0.486 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 -1.109 107.622 108.800 -0.116 0.000 2.679 47 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G C 0.374 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.597 45.462 45.100 -0.393 0.000 0.787 47 G HN 0.308 nan 8.290 nan 0.000 0.534 48 N N -0.560 117.866 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.623 4.740 -0.001 0.000 0.247 48 N C 0.524 175.810 175.510 -0.373 0.000 1.117 48 N CA 0.727 53.577 53.050 -0.333 0.000 0.703 48 N CB -1.561 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 -0.635 118.401 119.070 -0.056 0.000 2.486 49 H HA 0.236 4.791 4.556 -0.001 0.000 0.287 49 H C 0.774 176.050 175.328 -0.086 0.000 1.010 49 H CA 0.427 56.425 56.048 -0.084 0.000 1.324 49 H CB 0.645 30.334 29.762 -0.123 0.000 1.446 49 H HN 0.229 nan 8.280 nan 0.000 0.537 50 L N 2.554 123.812 121.223 0.058 0.000 2.270 50 L HA 0.061 4.400 4.340 -0.001 0.000 0.286 50 L C 1.446 178.295 176.870 -0.035 0.000 1.059 50 L CA -0.396 54.462 54.840 0.031 0.000 0.839 50 L CB 1.450 43.553 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.698 124.845 121.223 -0.127 0.000 2.085 51 L HA -0.227 4.112 4.340 -0.001 0.000 0.218 51 L C 1.015 177.632 176.870 -0.422 0.000 1.080 51 L CA 2.390 57.019 54.840 -0.351 0.000 0.776 51 L CB -0.252 41.480 42.059 -0.545 0.000 0.891 51 L HN 0.474 nan 8.230 nan 0.000 0.437 52 F N -1.246 118.720 119.950 0.026 0.000 2.814 52 F HA 0.330 4.856 4.527 -0.001 0.000 0.326 52 F C 0.752 176.575 175.800 0.039 0.000 1.159 52 F CA -0.553 57.463 58.000 0.027 0.000 1.234 52 F CB 0.142 39.155 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.305 119.600 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.232 53 Q C -0.432 175.664 176.000 0.160 0.000 0.724 53 Q CA 0.864 56.756 55.803 0.149 0.000 1.287 53 Q CB -1.989 26.839 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.056 118.844 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.148 4.340 -0.001 0.000 0.293 54 Q C -0.129 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.128 55.803 0.171 0.000 0.777 54 Q CB 2.277 31.094 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 4.761 4.120 -0.001 0.000 0.310 55 V C -2.539 173.735 176.094 0.300 0.000 1.053 55 V CA -2.505 59.971 62.300 0.292 0.000 0.957 55 V CB 0.733 32.812 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 -0.634 176.754 177.300 0.147 0.000 1.205 56 P CA 0.134 63.337 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 3.326 123.034 119.600 0.181 0.000 2.393 57 M HA 0.424 4.903 4.480 -0.001 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 -0.001 nan 8.290 nan 0.000 0.445 58 V N 4.281 124.252 119.914 0.094 0.000 2.623 58 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 58 V C -0.696 175.430 176.094 0.054 0.000 1.054 58 V CA -0.761 61.581 62.300 0.069 0.000 0.882 58 V CB 2.294 34.112 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.685 125.935 120.200 0.084 0.000 2.105 59 E HA 0.544 4.893 4.350 -0.001 0.000 0.285 59 E C -0.809 175.814 176.600 0.038 0.000 1.055 59 E CA -0.132 56.302 56.400 0.057 0.000 0.843 59 E CB 1.978 31.729 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 4.230 4.170 -0.001 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 5.376 125.826 120.400 0.083 0.000 2.751 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 61 D C 0.971 177.287 176.300 0.027 0.000 1.149 61 D CA 1.704 55.754 54.000 0.084 0.000 0.682 61 D CB -1.235 39.676 40.800 0.186 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.294 107.518 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.257 62 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.257 62 G C 0.300 175.189 174.900 -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 -1.145 118.428 119.600 -0.045 0.000 2.724 63 M HA 0.574 5.053 4.480 -0.001 0.000 0.310 63 M C 0.114 176.382 176.300 -0.054 0.000 1.217 63 M CA -0.712 54.542 55.300 -0.076 0.000 0.894 63 M CB 1.954 34.456 32.600 -0.163 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.562 122.930 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.807 4.320 -0.001 0.000 0.226 64 K C -1.418 175.156 176.600 -0.043 0.000 1.031 64 K CA -0.228 56.044 56.287 -0.026 0.000 1.026 64 K CB 0.281 32.780 32.500 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.535 123.727 121.223 -0.052 0.000 2.397 65 L HA 0.344 4.684 4.340 -0.001 0.000 0.271 65 L C 0.466 177.334 176.870 -0.003 0.000 1.148 65 L CA -0.788 54.021 54.840 -0.052 0.000 0.825 65 L CB 0.457 42.462 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.129 119.791 119.914 0.011 0.000 3.001 66 V HA 0.623 4.742 4.120 -0.001 0.000 0.314 66 V C -0.949 175.190 176.094 0.076 0.000 1.099 66 V CA -0.783 61.551 62.300 0.057 0.000 0.989 66 V CB 1.870 33.743 31.823 0.083 0.000 1.040 66 V HN 0.839 nan 8.190 nan 0.000 0.434 67 Q N 1.110 120.957 119.800 0.079 0.000 2.238 67 Q HA -0.119 4.220 4.340 -0.001 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.639 55.803 0.053 0.000 0.653 67 Q CB -1.773 27.012 28.738 0.079 0.000 0.781 67 Q HN 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.215 115.755 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.946 64.009 62.100 -0.062 0.000 1.159 68 T CB -0.033 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 -0.046 4.293 4.340 -0.001 0.000 0.239 69 R C 2.971 178.958 176.300 -0.521 0.000 1.135 69 R CA 1.498 57.402 56.100 -0.327 0.000 0.967 69 R CB -0.560 29.593 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.043 116.617 115.700 -0.210 0.000 2.368 70 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 70 S C 2.005 176.618 174.600 0.021 0.000 1.030 70 S CA 1.139 59.305 58.200 -0.056 0.000 0.999 70 S CB -0.146 63.078 63.200 0.039 0.000 0.844 70 S HN 0.199 nan 8.310 nan 0.000 0.459 71 I N 1.321 121.888 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 71 I C 2.031 178.202 176.117 0.091 0.000 1.081 71 I CA 1.058 62.391 61.300 0.055 0.000 1.353 71 I CB -0.403 37.597 38.000 -0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.226 120.986 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 72 L C 2.529 179.469 176.870 0.116 0.000 1.081 72 L CA 1.682 56.519 54.840 -0.007 0.000 0.752 72 L CB -1.083 40.928 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 4.336 4.556 -0.001 0.000 0.299 73 H C 2.080 177.584 175.328 0.294 0.000 1.090 73 H CA 1.383 57.608 56.048 0.296 0.000 1.332 73 H CB -0.049 29.941 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.682 122.129 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.301 4.550 -0.002 0.000 0.279 74 Y C 2.298 178.305 175.900 0.178 0.000 1.134 74 Y CA 1.564 59.771 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 0.463 121.106 120.570 0.121 0.000 2.194 75 I HA -0.413 3.756 4.170 -0.001 0.000 0.246 75 I C 2.678 178.833 176.117 0.062 0.000 1.093 75 I CA 1.413 62.735 61.300 0.036 0.000 1.355 75 I CB -0.956 37.069 38.000 0.042 0.000 1.046 75 I HN 0.399 nan 8.210 nan 0.000 0.413 76 A N 0.402 123.259 122.820 0.063 0.000 1.883 76 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.235 54.305 52.037 0.055 0.000 0.624 76 A CB -0.629 18.327 19.000 -0.073 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.600 119.902 120.400 0.170 0.000 2.178 77 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 77 D C 1.650 177.907 176.300 -0.071 0.000 0.974 77 D CA 0.832 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 0.152 nan 8.370 nan 0.000 0.478 78 K N 0.070 120.359 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.271 4.320 -0.001 0.000 0.199 78 K C 0.316 176.723 176.600 -0.322 0.000 1.045 78 K CA 0.619 56.729 56.287 -0.295 0.000 0.962 78 K CB -0.090 32.170 32.500 -0.400 0.000 0.759 78 K HN 0.331 nan 8.250 nan 0.000 0.469 79 H N -0.643 118.372 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.783 4.556 -0.001 0.000 0.235 79 H C -0.457 174.845 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.524 56.048 -0.059 0.000 0.957 79 H CB -0.183 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 1.324 120.061 118.700 0.062 0.000 2.735 80 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 80 N C -0.236 175.289 175.510 0.025 0.000 1.083 80 N CA 0.240 53.312 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 4.530 4.340 -0.001 0.000 0.235 81 L C 0.755 177.592 176.870 -0.055 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 1.122 121.063 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.008 4.527 0.000 0.000 0.300 82 F C 1.279 177.057 175.800 -0.036 0.000 1.106 82 F CA -0.291 57.696 58.000 -0.022 0.000 1.313 82 F CB -0.050 38.932 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.249 110.151 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G C 0.504 175.435 174.900 0.051 0.000 1.353 83 G CA -0.154 45.005 45.100 0.098 0.000 0.872 83 G HN 0.207 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 4.524 4.320 -0.001 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 33.422 32.500 -0.009 0.000 0.932 84 K HN 0.951 nan 8.250 nan 0.000 0.571 85 N N -1.581 117.109 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.763 4.740 -0.001 0.000 0.248 85 N C 0.160 175.641 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.285 53.050 -0.034 0.000 0.884 85 N CB 0.210 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 0.123 121.311 121.223 -0.057 0.000 2.012 86 L HA 0.057 4.397 4.340 -0.001 0.000 0.210 86 L C 1.695 178.533 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 54.840 -0.071 0.000 0.748 86 L CB -0.762 41.258 42.059 -0.065 0.000 0.891 86 L HN 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.056 120.435 120.400 -0.034 0.000 2.032 87 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 87 K C 2.007 178.594 176.600 -0.021 0.000 1.048 87 K CA 1.587 57.860 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 4.141 4.350 -0.001 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 0.224 120.741 120.500 0.028 0.000 2.134 89 R HA -0.196 4.144 4.340 -0.001 0.000 0.248 89 R C 2.405 178.730 176.300 0.042 0.000 1.143 89 R CA 2.242 58.374 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 1.229 115.759 114.554 -0.040 0.000 2.720 90 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 90 T C 1.757 176.393 174.700 -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 0.387 121.499 121.223 -0.185 0.000 2.005 91 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 91 L C 2.568 179.008 176.870 -0.716 0.000 1.072 91 L CA 1.097 55.630 54.840 -0.513 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 0.091 120.489 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.819 4.170 -0.001 0.000 0.246 92 I C 2.319 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.697 62.939 61.300 -0.097 0.000 1.355 92 I CB -0.706 37.329 38.000 0.058 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.210 121.656 120.400 0.077 0.000 2.087 93 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.742 55.826 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 0.195 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 4.275 4.480 -0.001 0.000 0.261 94 M C 2.129 178.594 176.300 0.274 0.000 1.066 94 M CA 1.092 56.448 55.300 0.092 0.000 1.107 94 M CB -0.323 32.306 32.600 0.049 0.000 1.356 94 M HN 0.132 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 -0.171 4.379 4.550 -0.000 0.000 0.286 95 Y C 2.545 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.831 59.104 58.100 0.288 0.000 1.164 95 Y CB -1.592 37.040 38.460 0.287 0.000 0.978 95 Y HN 0.001 nan 8.280 nan 0.000 0.513 96 V N 0.165 120.259 119.914 0.299 0.000 2.261 96 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 96 V C 2.378 178.558 176.094 0.144 0.000 1.047 96 V CA 2.053 64.450 62.300 0.161 0.000 1.015 96 V CB -0.510 31.369 31.823 0.093 0.000 0.642 96 V HN 0.248 nan 8.190 nan 0.000 0.446 97 E N 0.767 121.067 120.200 0.165 0.000 2.058 97 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 97 E C 2.368 179.050 176.600 0.137 0.000 0.997 97 E CA 1.639 58.121 56.400 0.136 0.000 0.801 97 E CB -1.089 28.695 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.554 109.484 108.800 0.216 0.000 2.446 98 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 98 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.710 46.977 45.100 0.279 0.000 0.771 98 G HN 0.289 nan 8.290 nan 0.000 0.551 99 T N 1.419 116.030 114.554 0.094 0.000 2.746 99 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.754 62.800 62.100 -0.089 0.000 1.142 99 T CB -0.222 68.637 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 -0.063 0.000 2.129 100 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 100 L C 2.315 179.142 176.870 -0.071 0.000 1.087 100 L CA 1.305 56.110 54.840 -0.058 0.000 0.757 100 L CB -0.609 41.441 42.059 -0.015 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.434 101 D N -0.334 120.023 120.400 -0.071 0.000 2.178 101 D HA -0.164 4.475 4.640 -0.001 0.000 0.202 101 D C 1.971 178.193 176.300 -0.130 0.000 0.974 101 D CA 0.912 54.879 54.000 -0.054 0.000 0.841 101 D CB 0.018 40.839 40.800 0.036 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.227 121.257 121.223 -0.321 0.000 2.095 102 L HA 0.009 4.348 4.340 -0.001 0.000 0.204 102 L C 1.947 178.706 176.870 -0.184 0.000 1.080 102 L CA 1.009 55.642 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 0.061 121.185 121.223 -0.164 0.000 2.189 103 L HA -0.223 4.116 4.340 -0.001 0.000 0.214 103 L C 2.378 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.873 56.655 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 -0.368 119.809 120.200 -0.039 0.000 2.085 104 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.596 57.997 56.400 0.001 0.000 0.801 104 E CB -0.389 29.308 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.124 121.109 121.223 0.018 0.000 2.127 105 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 105 L C 2.451 179.376 176.870 0.091 0.000 1.089 105 L CA 0.941 55.812 54.840 0.052 0.000 0.757 105 L CB -0.503 41.566 42.059 0.016 0.000 0.899 105 L HN 0.239 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 4.151 4.340 -0.001 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.062 55.937 54.840 0.059 0.000 0.747 106 L CB -0.281 41.782 42.059 0.007 0.000 0.903 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 I N -0.264 120.379 120.570 0.121 0.000 2.264 107 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 107 I C 2.387 178.650 176.117 0.244 0.000 1.111 107 I CA 1.642 63.041 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 -1.178 118.547 119.600 0.207 0.000 2.447 108 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 108 M C 2.286 178.765 176.300 0.297 0.000 1.095 108 M CA 0.795 56.236 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 2.296 121.459 119.070 0.155 0.000 2.267 109 H HA -0.166 4.390 4.556 -0.001 0.000 0.291 109 H C -0.870 174.503 175.328 0.075 0.000 1.094 109 H CA 2.776 58.884 56.048 0.100 0.000 1.227 109 H CB -1.278 28.519 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 0.627 177.664 177.300 -0.438 0.000 1.144 110 P CA 1.337 64.274 63.100 -0.271 0.000 0.800 110 P CB -0.536 30.922 31.700 -0.404 0.000 0.772 111 F N -1.250 118.692 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.738 4.527 -0.001 0.000 0.297 111 F C 1.237 177.052 175.800 0.026 0.000 1.132 111 F CA -0.287 57.733 58.000 0.034 0.000 1.372 111 F CB -0.294 38.708 39.000 0.003 0.000 1.003 111 F HN -0.197 nan 8.300 nan 0.000 0.524 112 L N 0.473 121.715 121.223 0.033 0.000 2.399 112 L HA 0.367 4.706 4.340 -0.001 0.000 0.265 112 L C 0.053 176.913 176.870 -0.018 0.000 1.089 112 L CA -1.224 53.609 54.840 -0.011 0.000 0.802 112 L CB 1.088 43.061 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.749 123.149 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.466 4.320 -0.001 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.765 54.521 56.287 -0.001 0.000 0.934 113 K CB -0.037 32.468 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 1.877 64.961 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 -0.847 119.553 120.400 -0.001 0.000 2.117 115 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 115 D C 1.321 177.630 176.300 0.015 0.000 0.982 115 D CA 1.572 55.578 54.000 0.009 0.000 0.828 115 D CB -0.857 39.948 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.105 120.299 120.400 0.008 0.000 2.277 116 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 116 D C 2.086 178.400 176.300 0.023 0.000 0.962 116 D CA 0.375 54.384 54.000 0.016 0.000 0.865 116 D CB -0.233 40.574 40.800 0.011 0.000 0.939 116 D HN 0.463 nan 8.370 nan 0.000 0.510 117 Q N 0.122 119.914 119.800 -0.012 0.000 2.135 117 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 117 Q C 1.974 178.093 176.000 0.199 0.000 0.981 117 Q CA 1.220 57.021 55.803 -0.004 0.000 0.856 117 Q CB -0.056 28.617 28.738 -0.107 0.000 0.902 117 Q HN 0.214 nan 8.270 nan 0.000 0.425 118 Q N 0.908 120.774 119.800 0.111 0.000 2.049 118 Q HA -0.137 4.203 4.340 -0.001 0.000 0.198 118 Q C 1.977 178.029 176.000 0.087 0.000 0.971 118 Q CA 1.206 57.071 55.803 0.103 0.000 0.833 118 Q CB -0.032 28.746 28.738 0.067 0.000 0.896 118 Q HN -0.005 nan 8.270 nan 0.000 0.434 119 K N 0.504 120.946 120.400 0.069 0.000 2.074 119 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 119 K C 1.658 178.298 176.600 0.067 0.000 1.048 119 K CA 1.635 57.955 56.287 0.056 0.000 0.926 119 K CB -0.116 32.411 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.443 120.702 120.200 0.098 0.000 2.153 120 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 120 E C 2.141 178.799 176.600 0.096 0.000 0.988 120 E CA 0.818 57.292 56.400 0.122 0.000 0.811 120 E CB -0.214 29.600 29.700 0.189 0.000 0.746 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.757 120.723 119.914 0.087 0.000 2.307 121 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 121 V C 2.582 178.682 176.094 0.009 0.000 1.045 121 V CA 1.253 63.556 62.300 0.006 0.000 1.024 121 V CB -0.561 31.265 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.708 120.638 119.914 0.028 0.000 2.324 122 V HA -0.353 3.766 4.120 -0.001 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 -1.004 30.836 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.214 118.501 118.700 0.025 0.000 2.120 123 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 123 N C 1.813 177.326 175.510 0.005 0.000 1.024 123 N CA 1.871 54.933 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 -0.226 119.371 119.600 -0.006 0.000 2.080 124 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 124 M C 2.312 178.576 176.300 -0.059 0.000 1.068 124 M CA 1.729 57.006 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 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.644 123.444 122.820 -0.034 0.000 1.892 125 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.960 53.983 52.037 -0.023 0.000 0.631 125 A CB -0.854 18.153 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 4.198 4.340 -0.001 0.000 0.200 126 Q C 2.050 178.032 176.000 -0.029 0.000 0.975 126 Q CA 1.327 57.126 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 0.535 nan 8.270 nan 0.000 0.428 127 K N 0.811 121.197 120.400 -0.024 0.000 2.057 127 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 127 K C 2.146 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.181 57.469 56.287 0.001 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 1.971 124.680 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 128 A C 2.163 179.390 177.584 -0.595 0.000 1.191 128 A CA 1.321 53.005 52.037 -0.588 0.000 0.623 128 A CB -0.421 18.056 19.000 -0.870 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.354 120.067 120.570 -0.248 0.000 2.252 129 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 129 I C 2.332 178.510 176.117 0.101 0.000 1.102 129 I CA 1.319 62.662 61.300 0.071 0.000 1.385 129 I CB -0.959 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 -0.472 120.093 120.570 -0.010 0.000 2.556 130 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 130 I C 2.706 178.750 176.117 -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 -0.338 120.022 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.291 4.340 -0.001 0.000 0.220 131 R C 2.085 177.963 176.300 -0.703 0.000 1.118 131 R CA 1.314 57.115 56.100 -0.497 0.000 0.986 131 R CB 0.011 29.911 30.300 -0.667 0.000 0.884 131 R HN 0.168 nan 8.270 nan 0.000 0.439 132 Y N -1.253 118.925 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.619 4.550 -0.001 0.000 0.285 132 Y C 1.916 177.752 175.900 -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 0.603 120.492 119.950 -0.103 0.000 2.106 133 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 133 F C -0.621 174.965 175.800 -0.357 0.000 1.082 133 F CA 1.254 59.011 58.000 -0.405 0.000 1.244 133 F CB -2.495 35.812 39.000 -1.156 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 0.100 0.000 0.832 134 P CB -0.049 31.715 31.700 0.108 0.000 0.787 135 V N -1.132 118.618 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.880 4.120 -0.001 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 -1.474 29.901 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.633 120.467 119.950 -0.194 0.000 2.102 136 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 136 F C 2.465 178.089 175.800 -0.293 0.000 1.105 136 F CA 1.618 59.439 58.000 -0.298 0.000 1.239 136 F CB -0.968 37.846 39.000 -0.309 0.000 0.991 136 F HN 0.168 nan 8.300 nan 0.000 0.474 137 E N 0.887 121.079 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.063 4.350 -0.001 0.000 0.198 137 E C 2.249 178.712 176.600 -0.228 0.000 1.007 137 E CA 2.012 58.393 56.400 -0.033 0.000 0.809 137 E CB -0.217 29.617 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 4.118 4.320 -0.001 0.000 0.212 138 K C 2.170 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.989 58.142 56.287 -0.224 0.000 0.929 138 K CB -0.362 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 -0.241 0.000 2.118 139 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 139 I C 2.284 178.092 176.117 -0.515 0.000 1.070 139 I CA 1.391 62.547 61.300 -0.240 0.000 1.327 139 I CB -0.220 37.701 38.000 -0.131 0.000 1.034 139 I HN 0.255 nan 8.210 nan 0.000 0.405 140 L N -0.081 120.830 121.223 -0.521 0.000 2.046 140 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.367 55.823 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 0.264 120.238 120.500 -0.878 0.000 2.120 141 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 141 R C 1.930 177.915 176.300 -0.524 0.000 1.123 141 R CA 1.363 56.766 56.100 -1.162 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 -1.088 107.466 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.209 142 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.209 142 G C 0.449 175.300 174.900 -0.083 0.000 1.165 142 G CA 0.453 45.430 45.100 -0.205 0.000 0.776 142 G HN 0.658 nan 8.290 nan 0.000 0.541 143 H N -4.168 114.879 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.831 4.556 -0.001 0.000 0.260 143 H C 1.706 177.060 175.328 0.042 0.000 1.183 143 H CA -0.241 55.816 56.048 0.016 0.000 1.159 143 H CB -0.314 29.471 29.762 0.039 0.000 1.567 143 H HN 0.202 nan 8.280 nan 0.000 0.648 144 G N 0.964 109.891 108.800 0.211 0.000 2.196 144 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.268 144 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.268 144 G C 0.211 175.314 174.900 0.337 0.000 0.975 144 G CA 0.745 45.992 45.100 0.244 0.000 0.648 144 G HN 0.735 nan 8.290 nan 0.000 0.538 145 Q N 0.059 120.248 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.969 4.340 -0.001 0.000 0.222 145 Q C 1.101 177.263 176.000 0.270 0.000 1.003 145 Q CA 0.111 56.102 55.803 0.313 0.000 0.936 145 Q CB 0.712 29.491 28.738 0.069 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.413 115.288 115.700 0.002 0.000 2.631 146 S HA 0.197 4.666 4.470 -0.001 0.000 0.217 146 S C -0.593 173.554 174.600 -0.756 0.000 0.958 146 S CA 0.009 58.007 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.775 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.260 119.878 119.950 0.315 0.000 2.588 147 F HA 0.487 5.014 4.527 -0.001 0.000 0.314 147 F C 0.868 176.872 175.800 0.341 0.000 1.069 147 F CA -1.315 56.872 58.000 0.311 0.000 0.931 147 F CB 0.991 40.075 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.733 122.267 121.223 0.519 0.000 2.056 148 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 148 L C -0.087 177.046 176.870 0.437 0.000 1.078 148 L CA 1.099 56.172 54.840 0.389 0.000 0.749 148 L CB -0.105 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 -1.023 119.099 119.914 0.347 0.000 2.638 149 V HA 0.476 4.596 4.120 -0.001 0.000 0.306 149 V C 0.578 176.743 176.094 0.118 0.000 1.052 149 V CA -0.339 62.097 62.300 0.227 0.000 0.885 149 V CB 1.334 33.284 31.823 0.213 0.000 0.999 149 V HN 0.407 nan 8.190 nan 0.000 0.424 150 G N 4.393 113.222 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.287 150 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.287 150 G C 0.642 175.535 174.900 -0.012 0.000 1.018 150 G CA 0.914 46.017 45.100 0.004 0.000 0.855 150 G HN 1.251 nan 8.290 nan 0.000 0.507 151 N N -1.473 117.250 118.700 0.039 0.000 2.681 151 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 151 N C 0.344 175.809 175.510 -0.076 0.000 1.133 151 N CA 2.374 55.512 53.050 0.146 0.000 0.732 151 N CB -0.719 37.823 38.487 0.090 0.000 1.107 151 N HN 1.357 nan 8.380 nan 0.000 0.559 152 Q N -0.693 118.876 119.800 -0.386 0.000 2.416 152 Q HA 0.446 4.785 4.340 -0.001 0.000 0.281 152 Q C -0.938 174.395 176.000 -1.111 0.000 1.067 152 Q CA -0.969 54.262 55.803 -0.952 0.000 0.809 152 Q CB 1.113 29.601 28.738 -0.416 0.000 1.418 152 Q HN 0.122 nan 8.270 nan 0.000 0.411 153 L N 2.815 123.253 121.223 -1.309 0.000 2.525 153 L HA 0.246 4.585 4.340 -0.001 0.000 0.278 153 L C -0.531 176.226 176.870 -0.187 0.000 1.218 153 L CA 1.252 55.822 54.840 -0.451 0.000 0.878 153 L CB 0.799 42.745 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.521 119.200 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.872 4.470 -0.001 0.000 0.289 154 S C 0.448 175.021 174.600 -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 1.493 122.635 121.223 -0.134 0.000 2.083 155 L HA 0.158 4.498 4.340 -0.001 0.000 0.209 155 L C 2.674 179.489 176.870 -0.091 0.000 1.083 155 L CA 2.561 57.304 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 -0.744 122.057 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.075 4.320 -0.001 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 4.536 4.640 -0.001 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.657 55.732 54.000 0.125 0.000 0.828 157 D CB -0.439 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 1.874 121.761 119.914 -0.044 0.000 2.358 158 V HA -0.195 3.924 4.120 -0.001 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 0.152 nan 8.190 nan 0.000 0.452 159 I N -0.321 120.123 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.397 62.544 61.300 -0.254 0.000 1.385 159 I CB -1.138 36.771 38.000 -0.151 0.000 1.064 159 I HN 0.326 nan 8.210 nan 0.000 0.414 160 L N 0.919 122.003 121.223 -0.231 0.000 2.012 160 L HA -0.209 4.131 4.340 -0.001 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 -0.212 120.868 121.223 -0.238 0.000 1.989 161 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 161 L C 2.659 179.249 176.870 -0.468 0.000 1.071 161 L CA 2.457 57.125 54.840 -0.287 0.000 0.749 161 L CB -1.090 40.797 42.059 -0.287 0.000 0.890 161 L HN 0.658 nan 8.230 nan 0.000 0.431 162 Q N -1.344 117.942 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.067 4.340 -0.001 0.000 0.209 162 Q C 1.879 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.094 58.239 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 1.135 115.500 114.554 -0.316 0.000 2.737 163 T HA -0.082 4.267 4.350 -0.001 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.403 63.412 62.100 -0.151 0.000 1.144 163 T CB -0.238 68.553 68.868 -0.128 0.000 0.866 163 T HN 0.289 nan 8.240 nan 0.000 0.434 164 I N 0.929 121.479 120.570 -0.033 0.000 2.208 164 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 164 I C 2.212 178.349 176.117 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 0.200 121.416 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 165 L C 2.857 179.755 176.870 0.047 0.000 1.078 165 L CA 1.246 56.108 54.840 0.036 0.000 0.749 165 L CB -0.882 41.229 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.260 123.096 122.820 0.027 0.000 1.940 166 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 166 A C 2.297 179.889 177.584 0.012 0.000 1.176 166 A CA 1.519 53.571 52.037 0.025 0.000 0.631 166 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.746 120.491 121.223 0.023 0.000 2.056 167 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 167 L C 2.536 179.431 176.870 0.042 0.000 1.078 167 L CA 1.380 56.236 54.840 0.028 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 4.113 4.350 -0.001 0.000 0.196 168 E C 1.873 178.496 176.600 0.038 0.000 0.996 168 E CA 0.942 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 0.583 nan 8.360 nan 0.000 0.491 169 E N 0.759 120.976 120.200 0.029 0.000 2.150 169 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 169 E C 1.784 178.386 176.600 0.003 0.000 0.985 169 E CA 0.850 57.261 56.400 0.018 0.000 0.814 169 E CB 0.087 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 4.479 4.320 -0.001 0.000 0.200 170 K C 0.543 177.139 176.600 -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 33.240 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 4.309 4.170 -0.001 0.000 0.276 171 I C -2.270 173.883 176.117 0.060 0.000 1.196 171 I CA -1.888 59.434 61.300 0.037 0.000 1.068 171 I CB 1.876 39.902 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 0.217 172 P C 0.681 178.018 177.300 0.062 0.000 1.148 172 P CA 1.507 64.636 63.100 0.049 0.000 0.828 172 P CB -0.024 31.696 31.700 0.035 0.000 0.783 173 N N -1.289 117.454 118.700 0.072 0.000 2.203 173 N HA 0.044 4.783 4.740 -0.001 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 37.658 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 3.947 4.170 -0.001 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 -0.277 121.111 121.223 0.276 0.000 2.313 175 L HA -0.142 4.197 4.340 -0.001 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 0.264 0.000 0.809 175 L CB -0.696 41.405 42.059 0.070 0.000 0.933 175 L HN 0.477 nan 8.230 nan 0.000 0.449 176 S N 1.307 117.112 115.700 0.176 0.000 2.451 176 S HA -0.396 4.073 4.470 -0.001 0.000 0.272 176 S C 1.836 176.425 174.600 -0.018 0.000 1.136 176 S CA 1.707 59.949 58.200 0.070 0.000 1.209 176 S CB -0.916 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 0.033 122.771 122.820 -0.136 0.000 2.261 177 A HA 0.495 4.814 4.320 -0.001 0.000 0.208 177 A C 0.313 177.422 177.584 -0.791 0.000 1.223 177 A CA -0.075 51.654 52.037 -0.513 0.000 0.833 177 A CB -0.681 17.911 19.000 -0.679 0.000 0.830 177 A HN 0.569 nan 8.150 nan 0.000 0.483 178 F N -0.683 119.288 119.950 0.035 0.000 2.564 178 F HA 0.287 4.813 4.527 -0.001 0.000 0.329 178 F C -1.692 174.113 175.800 0.007 0.000 1.458 178 F CA -2.120 55.899 58.000 0.033 0.000 1.117 178 F CB 0.958 39.949 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 1.637 178.867 177.300 -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 -0.577 119.391 119.950 0.030 0.000 2.075 180 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 180 F C 2.750 178.550 175.800 0.001 0.000 1.113 180 F CA 1.199 59.201 58.000 0.004 0.000 1.218 180 F CB -1.426 37.558 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.254 121.083 121.223 0.189 0.000 2.081 181 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 181 L C 2.446 179.349 176.870 0.056 0.000 1.080 181 L CA 1.481 56.334 54.840 0.021 0.000 0.754 181 L CB -0.773 41.170 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.525 119.303 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 182 Q C 2.068 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.535 57.349 55.803 0.018 0.000 0.840 182 Q CB -0.225 28.516 28.738 0.005 0.000 0.898 182 Q HN 0.519 nan 8.270 nan 0.000 0.424 183 E N 0.350 120.551 120.200 0.002 0.000 2.031 183 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 183 E C 1.870 178.494 176.600 0.040 0.000 0.994 183 E CA 1.068 57.463 56.400 -0.009 0.000 0.800 183 E CB -0.188 29.473 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 4.209 4.550 -0.001 0.000 0.276 184 Y C 2.428 178.274 175.900 -0.091 0.000 1.189 184 Y CA 2.491 60.540 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 -0.169 114.404 114.554 0.031 0.000 2.720 185 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.795 63.849 62.100 -0.076 0.000 1.144 185 T CB -0.792 68.074 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.768 121.649 119.914 -0.056 0.000 2.237 186 V HA -0.211 3.909 4.120 -0.001 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 -0.519 31.283 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 -0.201 4.118 4.320 -0.001 0.000 0.210 187 K C 2.154 178.674 176.600 -0.133 0.000 1.049 187 K CA 1.653 57.871 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 1.421 122.504 121.223 -0.232 0.000 2.013 188 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 188 L C 2.391 179.228 176.870 -0.055 0.000 1.073 188 L CA 1.476 56.200 54.840 -0.193 0.000 0.753 188 L CB -0.681 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 -0.332 115.344 115.700 -0.040 0.000 2.500 189 S HA -0.091 4.378 4.470 -0.001 0.000 0.239 189 S C 1.439 176.056 174.600 0.027 0.000 0.989 189 S CA 0.796 59.017 58.200 0.034 0.000 0.951 189 S CB -0.427 62.805 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.209 119.908 118.700 -0.001 0.000 2.446 190 N HA 0.136 4.876 4.740 -0.001 0.000 0.179 190 N C 0.272 175.791 175.510 0.016 0.000 1.054 190 N CA 0.275 53.328 53.050 0.004 0.000 0.905 190 N CB 0.014 38.499 38.487 -0.004 0.000 0.973 190 N HN 0.432 nan 8.380 nan 0.000 0.448 191 I N 3.513 124.098 120.570 0.024 0.000 2.742 191 I HA -0.049 4.120 4.170 -0.001 0.000 0.287 191 I C -1.145 174.993 176.117 0.036 0.000 1.186 191 I CA -1.084 60.240 61.300 0.040 0.000 1.417 191 I CB 0.279 38.314 38.000 0.060 0.000 1.377 191 I HN -0.155 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 2.227 65.339 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 -1.608 112.957 114.554 0.018 0.000 2.635 193 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.633 63.739 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 1.656 122.248 120.570 0.037 0.000 2.142 194 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.762 63.105 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 4.087 4.320 -0.001 0.000 0.209 195 K C 2.290 178.901 176.600 0.018 0.000 1.048 195 K CA 1.667 57.975 56.287 0.035 0.000 0.926 195 K CB -0.036 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 -0.568 119.945 120.500 0.021 0.000 2.066 196 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 196 R C 2.340 178.634 176.300 -0.011 0.000 1.131 196 R CA 1.493 57.594 56.100 0.001 0.000 0.955 196 R CB -0.572 29.727 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 4.369 4.527 -0.001 0.000 0.301 197 F C 1.792 177.451 175.800 -0.235 0.000 1.087 197 F CA 1.414 59.270 58.000 -0.240 0.000 1.274 197 F CB -0.086 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 4.295 4.340 -0.001 0.000 0.211 198 L C 1.283 178.065 176.870 -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 0.002 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.106 120.239 120.200 -0.111 0.000 0.000 199 E HA 0.090 4.439 4.350 -0.001 0.000 0.000 199 E C -2.138 174.382 176.600 -0.133 0.000 0.000 199 E CA -1.576 54.768 56.400 -0.094 0.000 0.000 199 E CB -0.006 29.658 29.700 -0.061 0.000 0.000 199 E HN -0.043 nan 8.360 nan 0.000 0.000 200 P HA 0.132 nan 4.420 nan 0.000 0.279 200 P C -0.289 176.948 177.300 -0.104 0.000 1.252 200 P CA 0.123 63.161 63.100 -0.105 0.000 0.811 200 P CB 0.773 32.429 31.700 -0.074 0.000 1.035 201 G N 0.407 109.143 108.800 -0.106 0.000 2.221 201 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G C 0.214 175.041 174.900 -0.121 0.000 1.041 201 G CA 0.356 45.399 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.423 114.169 115.700 -0.180 0.000 2.713 202 S HA 0.678 5.148 4.470 -0.001 0.000 0.283 202 S C 0.994 175.476 174.600 -0.196 0.000 1.161 202 S CA -0.429 57.636 58.200 -0.224 0.000 0.999 202 S CB 1.762 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 4.392 4.320 -0.001 0.000 0.192 203 K C 0.377 177.018 176.600 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 4.264 4.320 -0.001 0.000 0.280 204 K C -0.273 176.193 176.600 -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 4.963 125.338 120.400 -0.042 0.000 2.126 205 K HA 0.343 4.663 4.320 -0.001 0.000 0.257 205 K C -2.290 174.282 176.600 -0.048 0.000 1.007 205 K CA -1.818 54.450 56.287 -0.032 0.000 0.928 205 K CB 0.779 33.285 32.500 0.009 0.000 1.013 205 K HN 0.533 nan 8.250 nan 0.000 0.473 206 P HA 0.397 nan 4.420 nan 0.000 0.286 206 P C -2.698 174.558 177.300 -0.074 0.000 1.292 206 P CA -2.263 60.799 63.100 -0.063 0.000 0.842 206 P CB -0.145 31.514 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 63.222 63.100 -0.152 0.000 0.765 208 P CB 0.233 31.856 31.700 -0.129 0.000 0.823 209 D N -0.376 120.031 120.400 0.012 0.000 2.392 209 D HA 0.150 4.789 4.640 -0.001 0.000 0.246 209 D C 1.044 177.376 176.300 0.053 0.000 1.013 209 D CA -0.812 53.203 54.000 0.025 0.000 0.993 209 D CB 0.567 41.380 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 4.120 4.350 -0.001 0.000 0.199 210 E C 1.757 178.389 176.600 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 0.306 120.912 120.570 0.059 0.000 2.113 211 I HA -0.281 3.889 4.170 -0.001 0.000 0.238 211 I C 2.477 178.647 176.117 0.089 0.000 1.070 211 I CA 1.407 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 1.075 121.362 120.300 -0.022 0.000 2.102 212 Y HA -0.321 4.228 4.550 -0.001 0.000 0.280 212 Y C 2.508 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.022 60.111 58.100 -0.020 0.000 1.146 212 Y CB -0.695 37.746 38.460 -0.031 0.000 0.968 212 Y HN -0.014 nan 8.280 nan 0.000 0.504 213 V N 0.534 120.428 119.914 -0.033 0.000 2.255 213 V HA -0.339 3.780 4.120 -0.001 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.286 64.489 62.300 -0.162 0.000 1.018 213 V CB -0.790 30.952 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 4.159 4.340 -0.001 0.000 0.239 214 R C 2.398 178.768 176.300 0.116 0.000 1.133 214 R CA 2.629 58.845 56.100 0.193 0.000 0.935 214 R CB -1.533 28.822 30.300 0.092 0.000 0.853 214 R HN 0.548 nan 8.270 nan 0.000 0.433 215 T N -0.028 114.528 114.554 0.002 0.000 2.699 215 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 215 T C 1.836 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.590 63.656 62.100 -0.057 0.000 1.147 215 T CB -0.339 68.472 68.868 -0.094 0.000 0.862 215 T HN 0.027 nan 8.240 nan 0.000 0.446 216 V N 0.053 119.852 119.914 -0.192 0.000 2.358 216 V HA -0.146 3.974 4.120 -0.001 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 -0.361 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.014 121.365 120.300 0.084 0.000 2.274 217 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.686 59.837 58.100 0.085 0.000 1.203 217 Y CB -0.840 37.665 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.180 118.597 118.700 0.128 0.000 2.135 218 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 218 N C 1.649 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.250 54.305 53.050 0.008 0.000 0.849 218 N CB -0.221 38.260 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 4.016 4.170 -0.001 0.000 0.254 219 I C 0.029 175.642 176.117 -0.840 0.000 1.156 219 I CA 1.088 61.987 61.300 -0.669 0.000 1.433 219 I CB -0.240 37.115 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 4.526 4.527 -0.001 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