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 2r10_1_B DATA FIRST_RESID 18 DATA SEQUENCE RPKYLPGXHP KNQEKTPHVD YNAPLNPKSE LFLDDWHIPK FNRFISFTLD DATA SEQUENCE VLIDKYKDIF KDFIKLPSRK FHPQYYYKIQ QPMSINEIKS RDYEYEDGPS DATA SEQUENCE NFLLDVELLT KNCQAYNEYD SLIVKNSMQV VMLIEFEVLK AKNLKRNYLI DATA SEQUENCE NSEVKAKLLH YLNKLVDATE KKINQALLGA SSPKNLDDKV KLSEPFMELV DATA SEQUENCE DKDELPEYYE IVHSPMALSI VKQNLEIGQY SKIYDFIIDM LLVFQNAHIF DATA SEQUENCE NDPSALIYKD ATTLTNYFNY LIQKEFFPEL QDLNERGEIN LEFDKFEF 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.322 176.300 0.037 0.000 0.893 18 R CA 0.000 56.118 56.100 0.029 0.000 0.921 18 R CB 0.000 30.311 30.300 0.019 0.000 0.687 19 P HA 0.274 nan 4.420 nan 0.000 0.277 19 P C -0.021 177.298 177.300 0.032 0.000 1.240 19 P CA -0.551 62.591 63.100 0.070 0.000 0.798 19 P CB 1.406 33.165 31.700 0.098 0.000 0.979 20 K N 0.501 120.914 120.400 0.022 0.000 2.062 20 K HA 0.004 4.322 4.320 -0.002 0.000 0.205 20 K C 0.192 176.626 176.600 -0.277 0.000 1.051 20 K CA 1.244 57.442 56.287 -0.148 0.000 0.941 20 K CB -0.495 31.884 32.500 -0.202 0.000 0.719 20 K HN 0.467 nan 8.250 nan 0.000 0.440 21 Y N 0.738 121.051 120.300 0.022 0.000 2.385 21 Y HA 0.300 4.849 4.550 -0.002 0.000 0.341 21 Y C -0.168 175.756 175.900 0.039 0.000 0.965 21 Y CA -0.796 57.307 58.100 0.005 0.000 1.180 21 Y CB 0.633 39.097 38.460 0.006 0.000 1.139 21 Y HN -0.175 nan 8.280 nan 0.000 0.502 22 L N 6.666 127.979 121.223 0.149 0.000 2.371 22 L HA 0.369 4.708 4.340 -0.002 0.000 0.272 22 L C -1.823 175.215 176.870 0.279 0.000 1.124 22 L CA -1.983 52.968 54.840 0.186 0.000 0.816 22 L CB 0.584 42.750 42.059 0.177 0.000 1.129 22 L HN 0.404 nan 8.230 nan 0.000 0.448 23 P HA 0.306 nan 4.420 nan 0.000 0.275 23 P C 0.059 177.406 177.300 0.078 0.000 1.266 23 P CA 0.147 63.330 63.100 0.138 0.000 0.793 23 P CB 0.868 32.608 31.700 0.067 0.000 1.074 27 P HA -0.034 nan 4.420 nan 0.000 0.266 27 P C -0.167 176.985 177.300 -0.246 0.000 1.193 27 P CA 0.111 62.926 63.100 -0.474 0.000 0.770 27 P CB 1.254 32.674 31.700 -0.467 0.000 0.836 28 K N 1.934 122.169 120.400 -0.275 0.000 2.326 28 K HA 0.053 4.372 4.320 -0.002 0.000 0.275 28 K C 0.723 177.266 176.600 -0.094 0.000 1.018 28 K CA -0.048 56.163 56.287 -0.127 0.000 0.962 28 K CB -0.030 32.411 32.500 -0.098 0.000 0.953 28 K HN 0.389 nan 8.250 nan 0.000 0.475 29 N N 2.849 121.523 118.700 -0.043 0.000 3.103 29 N HA -0.046 4.692 4.740 -0.002 0.000 0.305 29 N C -1.122 174.383 175.510 -0.009 0.000 1.232 29 N CA 0.044 53.083 53.050 -0.018 0.000 1.190 29 N CB 0.228 38.712 38.487 -0.005 0.000 1.461 29 N HN 0.329 nan 8.380 nan 0.000 0.538 30 Q N 0.081 119.876 119.800 -0.009 0.000 2.305 30 Q HA 0.161 4.499 4.340 -0.002 0.000 0.271 30 Q C 0.012 176.029 176.000 0.028 0.000 1.046 30 Q CA -0.646 55.160 55.803 0.005 0.000 0.798 30 Q CB 1.928 30.664 28.738 -0.003 0.000 1.286 30 Q HN 0.347 nan 8.270 nan 0.000 0.435 31 E N 1.402 121.622 120.200 0.033 0.000 2.004 31 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 31 E C -0.193 176.443 176.600 0.061 0.000 0.987 31 E CA 0.889 57.318 56.400 0.048 0.000 0.822 31 E CB 0.410 30.128 29.700 0.031 0.000 0.779 31 E HN 0.271 nan 8.360 nan 0.000 0.458 32 K N 1.435 121.862 120.400 0.044 0.000 2.249 32 K HA 0.182 4.500 4.320 -0.002 0.000 0.280 32 K C -0.097 176.530 176.600 0.046 0.000 1.033 32 K CA 0.084 56.401 56.287 0.049 0.000 0.946 32 K CB 1.593 34.114 32.500 0.035 0.000 1.005 32 K HN 0.017 nan 8.250 nan 0.000 0.469 33 T N 3.002 117.590 114.554 0.056 0.000 2.952 33 T HA 0.411 4.760 4.350 -0.002 0.000 0.286 33 T C -2.265 172.464 174.700 0.048 0.000 1.024 33 T CA -1.610 60.517 62.100 0.045 0.000 1.029 33 T CB 0.994 69.892 68.868 0.049 0.000 1.094 33 T HN 0.404 nan 8.240 nan 0.000 0.515 34 P HA 0.133 nan 4.420 nan 0.000 0.271 34 P C -0.804 176.543 177.300 0.078 0.000 1.216 34 P CA -0.227 62.908 63.100 0.058 0.000 0.771 34 P CB 0.170 31.892 31.700 0.037 0.000 0.864 35 H N 2.167 121.243 119.070 0.009 0.000 3.070 35 H HA 0.149 4.703 4.556 -0.002 0.000 0.313 35 H C -0.644 174.694 175.328 0.018 0.000 0.997 35 H CA 0.042 56.098 56.048 0.014 0.000 1.438 35 H CB 0.117 29.887 29.762 0.013 0.000 1.455 35 H HN 0.036 nan 8.280 nan 0.000 0.575 36 V N 6.067 125.735 119.914 -0.411 0.000 2.406 36 V HA 0.038 4.157 4.120 -0.002 0.000 0.272 36 V C 0.196 175.962 176.094 -0.546 0.000 1.043 36 V CA -0.559 61.544 62.300 -0.329 0.000 0.915 36 V CB 1.040 32.779 31.823 -0.140 0.000 0.988 36 V HN 0.853 nan 8.190 nan 0.000 0.466 37 D N 3.445 123.651 120.400 -0.323 0.000 2.365 37 D HA 0.076 4.714 4.640 -0.002 0.000 0.237 37 D C 0.579 176.870 176.300 -0.016 0.000 1.190 37 D CA -0.266 53.658 54.000 -0.127 0.000 0.867 37 D CB 0.676 41.501 40.800 0.042 0.000 1.050 37 D HN 0.532 nan 8.370 nan 0.000 0.491 38 Y N 4.752 125.011 120.300 -0.067 0.000 2.224 38 Y HA -0.168 4.380 4.550 -0.002 0.000 0.289 38 Y C 1.331 177.234 175.900 0.005 0.000 1.146 38 Y CA 1.662 59.751 58.100 -0.019 0.000 1.182 38 Y CB 0.102 38.568 38.460 0.011 0.000 0.983 38 Y HN 0.422 nan 8.280 nan 0.000 0.524 39 N N 0.274 118.921 118.700 -0.089 0.000 2.415 39 N HA 0.101 4.840 4.740 -0.002 0.000 0.176 39 N C 0.195 175.595 175.510 -0.183 0.000 1.042 39 N CA 0.799 53.758 53.050 -0.151 0.000 0.902 39 N CB -0.189 38.315 38.487 0.028 0.000 0.986 39 N HN 0.241 nan 8.380 nan 0.000 0.447 40 A N 2.877 125.606 122.820 -0.152 0.000 2.347 40 A HA 0.393 4.712 4.320 -0.002 0.000 0.287 40 A C -2.213 175.207 177.584 -0.273 0.000 1.199 40 A CA -1.114 50.819 52.037 -0.172 0.000 0.851 40 A CB 0.076 19.019 19.000 -0.096 0.000 1.118 40 A HN -0.038 nan 8.150 nan 0.000 0.525 41 P HA 0.090 nan 4.420 nan 0.000 0.269 41 P C 0.948 178.054 177.300 -0.322 0.000 1.215 41 P CA -0.284 62.441 63.100 -0.625 0.000 0.780 41 P CB 0.551 31.509 31.700 -1.236 0.000 0.898 42 L N 0.549 121.644 121.223 -0.214 0.000 2.046 42 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 42 L C 1.101 177.918 176.870 -0.088 0.000 1.077 42 L CA 1.551 56.326 54.840 -0.108 0.000 0.747 42 L CB -0.380 41.645 42.059 -0.056 0.000 0.896 42 L HN 0.463 nan 8.230 nan 0.000 0.432 43 N N -0.688 117.963 118.700 -0.082 0.000 2.696 43 N HA 0.185 4.924 4.740 -0.002 0.000 0.246 43 N C -2.046 173.431 175.510 -0.055 0.000 1.057 43 N CA -2.040 50.992 53.050 -0.031 0.000 0.867 43 N CB 1.302 39.816 38.487 0.046 0.000 1.141 43 N HN -0.222 nan 8.380 nan 0.000 0.517 44 P HA -0.116 nan 4.420 nan 0.000 0.219 44 P C 0.172 177.482 177.300 0.016 0.000 1.146 44 P CA 1.349 64.394 63.100 -0.092 0.000 0.808 44 P CB 0.159 31.815 31.700 -0.073 0.000 0.779 45 K N -0.931 119.496 120.400 0.045 0.000 2.458 45 K HA 0.166 4.485 4.320 -0.002 0.000 0.194 45 K C 0.757 177.429 176.600 0.120 0.000 1.024 45 K CA -0.083 56.251 56.287 0.079 0.000 1.108 45 K CB -0.190 32.349 32.500 0.065 0.000 0.846 45 K HN -0.089 nan 8.250 nan 0.000 0.518 46 S N 2.292 118.092 115.700 0.167 0.000 2.549 46 S HA -0.038 4.431 4.470 -0.002 0.000 0.283 46 S C 1.198 175.921 174.600 0.206 0.000 1.320 46 S CA -0.535 57.790 58.200 0.209 0.000 1.058 46 S CB 0.817 64.197 63.200 0.301 0.000 0.882 46 S HN 0.525 nan 8.310 nan 0.000 0.498 47 E N 4.830 125.109 120.200 0.131 0.000 2.268 47 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 47 E C 1.533 178.173 176.600 0.068 0.000 0.995 47 E CA 0.871 57.323 56.400 0.087 0.000 0.836 47 E CB -0.375 29.346 29.700 0.035 0.000 0.763 47 E HN 0.768 nan 8.360 nan 0.000 0.491 48 L N -0.418 120.820 121.223 0.025 0.000 2.191 48 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 48 L C 1.736 178.605 176.870 -0.001 0.000 1.103 48 L CA 1.086 55.894 54.840 -0.053 0.000 0.769 48 L CB -0.325 41.633 42.059 -0.168 0.000 0.908 48 L HN 0.149 nan 8.230 nan 0.000 0.438 49 F N -1.171 118.891 119.950 0.186 0.000 2.500 49 F HA 0.072 4.598 4.527 -0.002 0.000 0.285 49 F C 2.095 177.967 175.800 0.120 0.000 1.088 49 F CA 0.281 58.372 58.000 0.151 0.000 1.432 49 F CB -0.065 38.987 39.000 0.086 0.000 1.131 49 F HN -0.170 nan 8.300 nan 0.000 0.582 50 L N -0.702 120.681 121.223 0.266 0.000 2.179 50 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 50 L C -0.041 176.912 176.870 0.137 0.000 1.096 50 L CA 0.632 55.574 54.840 0.170 0.000 0.779 50 L CB -0.387 41.751 42.059 0.133 0.000 0.922 50 L HN -0.084 nan 8.230 nan 0.000 0.443 51 D N 0.365 120.864 120.400 0.165 0.000 2.255 51 D HA 0.101 4.740 4.640 -0.002 0.000 0.249 51 D C -0.500 175.919 176.300 0.199 0.000 1.078 51 D CA -0.200 53.897 54.000 0.161 0.000 0.896 51 D CB 1.312 42.198 40.800 0.143 0.000 1.194 51 D HN -0.076 nan 8.370 nan 0.000 0.429 52 D N 2.886 123.343 120.400 0.095 0.000 2.365 52 D HA 0.156 4.794 4.640 -0.002 0.000 0.237 52 D C -0.753 175.585 176.300 0.064 0.000 1.190 52 D CA -0.647 53.353 54.000 0.001 0.000 0.867 52 D CB 0.213 41.000 40.800 -0.022 0.000 1.050 52 D HN 0.287 nan 8.370 nan 0.000 0.491 53 W N 4.566 125.809 121.300 -0.094 0.000 3.029 53 W HA 0.561 5.219 4.660 -0.003 0.000 0.339 53 W C -1.199 175.265 176.519 -0.092 0.000 1.198 53 W CA -0.965 56.311 57.345 -0.116 0.000 1.148 53 W CB 0.653 30.003 29.460 -0.184 0.000 1.451 53 W HN 0.455 nan 8.180 nan 0.000 0.564 54 H N -0.296 118.717 119.070 -0.094 0.000 3.094 54 H HA 0.545 5.099 4.556 -0.002 0.000 0.346 54 H C -2.157 173.099 175.328 -0.121 0.000 1.238 54 H CA -0.873 54.978 56.048 -0.328 0.000 1.209 54 H CB 1.293 30.755 29.762 -0.499 0.000 1.911 54 H HN 0.437 nan 8.280 nan 0.000 0.540 55 I N 3.535 123.875 120.570 -0.383 0.000 2.437 55 I HA 0.315 4.483 4.170 -0.002 0.000 0.298 55 I C -2.061 173.933 176.117 -0.205 0.000 0.984 55 I CA -1.969 59.112 61.300 -0.365 0.000 1.214 55 I CB 1.899 39.585 38.000 -0.523 0.000 1.365 55 I HN 0.381 nan 8.210 nan 0.000 0.469 56 P HA 0.056 nan 4.420 nan 0.000 0.271 56 P C -0.877 176.459 177.300 0.059 0.000 1.218 56 P CA -0.360 62.757 63.100 0.029 0.000 0.780 56 P CB 0.482 32.212 31.700 0.051 0.000 0.901 57 K N 0.782 121.248 120.400 0.110 0.000 3.257 57 K HA -0.216 4.103 4.320 -0.002 0.000 0.270 57 K C 0.503 177.209 176.600 0.177 0.000 0.984 57 K CA 0.038 56.397 56.287 0.120 0.000 0.739 57 K CB -1.762 30.786 32.500 0.081 0.000 1.351 57 K HN 0.392 nan 8.250 nan 0.000 0.463 58 F N 1.723 121.681 119.950 0.013 0.000 2.161 58 F HA -0.183 4.342 4.527 -0.002 0.000 0.300 58 F C 1.811 177.654 175.800 0.070 0.000 1.089 58 F CA 1.743 59.744 58.000 0.003 0.000 1.282 58 F CB -0.092 38.881 39.000 -0.046 0.000 1.010 58 F HN 0.241 nan 8.300 nan 0.000 0.485 59 N N 0.511 119.237 118.700 0.043 0.000 2.069 59 N HA -0.163 4.575 4.740 -0.002 0.000 0.191 59 N C 2.083 177.592 175.510 -0.002 0.000 1.031 59 N CA 1.359 54.395 53.050 -0.024 0.000 0.852 59 N CB -0.474 38.044 38.487 0.052 0.000 1.018 59 N HN 0.339 nan 8.380 nan 0.000 0.423 60 R N -0.157 120.376 120.500 0.056 0.000 2.073 60 R HA -0.092 4.247 4.340 -0.002 0.000 0.234 60 R C 2.128 178.477 176.300 0.082 0.000 1.134 60 R CA 1.063 57.202 56.100 0.064 0.000 0.952 60 R CB -0.649 29.688 30.300 0.062 0.000 0.850 60 R HN 0.243 nan 8.270 nan 0.000 0.433 61 F N 1.628 121.548 119.950 -0.049 0.000 2.154 61 F HA -0.233 4.293 4.527 -0.002 0.000 0.301 61 F C 1.982 177.759 175.800 -0.038 0.000 1.087 61 F CA 1.463 59.438 58.000 -0.042 0.000 1.274 61 F CB -0.161 38.800 39.000 -0.065 0.000 1.009 61 F HN -0.068 nan 8.300 nan 0.000 0.485 62 I N -0.789 119.687 120.570 -0.157 0.000 2.202 62 I HA -0.299 3.869 4.170 -0.002 0.000 0.242 62 I C 2.527 178.550 176.117 -0.155 0.000 1.091 62 I CA 1.477 62.589 61.300 -0.313 0.000 1.368 62 I CB -0.650 37.062 38.000 -0.481 0.000 1.058 62 I HN 0.076 nan 8.210 nan 0.000 0.410 63 S N 0.546 116.211 115.700 -0.059 0.000 2.355 63 S HA -0.192 4.277 4.470 -0.002 0.000 0.222 63 S C 1.877 176.467 174.600 -0.017 0.000 1.031 63 S CA 1.384 59.581 58.200 -0.004 0.000 0.993 63 S CB -0.430 62.791 63.200 0.035 0.000 0.859 63 S HN 0.426 nan 8.310 nan 0.000 0.453 64 F N 2.552 122.414 119.950 -0.146 0.000 2.095 64 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 64 F C 2.381 178.051 175.800 -0.216 0.000 1.104 64 F CA 1.792 59.700 58.000 -0.153 0.000 1.232 64 F CB -0.949 37.967 39.000 -0.139 0.000 0.987 64 F HN 0.106 nan 8.300 nan 0.000 0.475 65 T N 1.841 116.201 114.554 -0.324 0.000 2.674 65 T HA -0.169 4.180 4.350 -0.002 0.000 0.265 65 T C 2.141 176.659 174.700 -0.303 0.000 1.039 65 T CA 1.834 63.673 62.100 -0.435 0.000 1.150 65 T CB -0.627 67.844 68.868 -0.661 0.000 0.864 65 T HN 0.254 nan 8.240 nan 0.000 0.427 66 L N 0.951 122.068 121.223 -0.176 0.000 2.042 66 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 66 L C 2.506 179.280 176.870 -0.160 0.000 1.076 66 L CA 1.241 56.036 54.840 -0.074 0.000 0.749 66 L CB -0.686 41.402 42.059 0.049 0.000 0.893 66 L HN 0.182 nan 8.230 nan 0.000 0.432 67 D N -0.271 120.007 120.400 -0.203 0.000 2.117 67 D HA -0.144 4.494 4.640 -0.002 0.000 0.197 67 D C 2.356 178.472 176.300 -0.307 0.000 0.987 67 D CA 1.039 54.908 54.000 -0.218 0.000 0.829 67 D CB -0.224 40.460 40.800 -0.193 0.000 0.961 67 D HN 0.059 nan 8.370 nan 0.000 0.460 68 V N 0.970 120.615 119.914 -0.450 0.000 2.287 68 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 68 V C 2.611 178.495 176.094 -0.349 0.000 1.053 68 V CA 1.268 63.310 62.300 -0.430 0.000 1.027 68 V CB -0.414 31.078 31.823 -0.552 0.000 0.646 68 V HN 0.213 nan 8.190 nan 0.000 0.447 69 L N -0.966 120.037 121.223 -0.366 0.000 2.056 69 L HA -0.136 4.202 4.340 -0.002 0.000 0.207 69 L C 2.335 178.731 176.870 -0.790 0.000 1.078 69 L CA 1.511 56.067 54.840 -0.474 0.000 0.749 69 L CB -0.457 41.305 42.059 -0.496 0.000 0.901 69 L HN 0.257 nan 8.230 nan 0.000 0.433 70 I N 0.182 120.350 120.570 -0.671 0.000 2.264 70 I HA -0.331 3.837 4.170 -0.002 0.000 0.248 70 I C 2.131 178.101 176.117 -0.244 0.000 1.111 70 I CA 1.670 62.730 61.300 -0.400 0.000 1.382 70 I CB -0.273 37.644 38.000 -0.138 0.000 1.060 70 I HN 0.320 nan 8.210 nan 0.000 0.418 71 D N 0.650 120.901 120.400 -0.247 0.000 2.183 71 D HA -0.214 4.425 4.640 -0.002 0.000 0.203 71 D C 2.191 178.355 176.300 -0.226 0.000 0.969 71 D CA 1.189 55.073 54.000 -0.194 0.000 0.842 71 D CB 0.101 40.791 40.800 -0.183 0.000 0.957 71 D HN 0.124 nan 8.370 nan 0.000 0.484 72 K N -1.416 118.782 120.400 -0.336 0.000 2.242 72 K HA -0.023 4.296 4.320 -0.002 0.000 0.200 72 K C -0.051 176.164 176.600 -0.641 0.000 1.050 72 K CA 0.415 56.404 56.287 -0.497 0.000 0.981 72 K CB 0.221 32.352 32.500 -0.614 0.000 0.795 72 K HN 0.149 nan 8.250 nan 0.000 0.477 73 Y N 1.109 121.297 120.300 -0.187 0.000 2.557 73 Y HA 0.296 4.845 4.550 -0.002 0.000 0.352 73 Y C 0.584 176.498 175.900 0.022 0.000 0.918 73 Y CA -0.772 57.294 58.100 -0.057 0.000 1.232 73 Y CB 0.795 39.278 38.460 0.039 0.000 1.235 73 Y HN -0.111 nan 8.280 nan 0.000 0.596 74 K N -0.039 120.396 120.400 0.057 0.000 2.044 74 K HA -0.204 4.114 4.320 -0.002 0.000 0.210 74 K C 0.831 177.500 176.600 0.115 0.000 1.049 74 K CA 2.087 58.416 56.287 0.069 0.000 0.927 74 K CB 0.076 32.578 32.500 0.005 0.000 0.713 74 K HN 0.406 nan 8.250 nan 0.000 0.443 75 D N 0.662 121.104 120.400 0.070 0.000 2.178 75 D HA -0.128 4.510 4.640 -0.002 0.000 0.202 75 D C 1.880 178.205 176.300 0.041 0.000 0.974 75 D CA 1.096 55.110 54.000 0.022 0.000 0.841 75 D CB -0.170 40.601 40.800 -0.048 0.000 0.953 75 D HN 0.430 nan 8.370 nan 0.000 0.478 76 I N -3.211 117.418 120.570 0.099 0.000 2.584 76 I HA -0.006 4.163 4.170 -0.002 0.000 0.255 76 I C 1.689 177.939 176.117 0.223 0.000 1.145 76 I CA 0.595 61.964 61.300 0.115 0.000 1.462 76 I CB -0.380 37.642 38.000 0.037 0.000 1.102 76 I HN -0.258 nan 8.210 nan 0.000 0.433 77 F N 2.638 122.671 119.950 0.137 0.000 2.293 77 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 77 F C 2.563 178.472 175.800 0.182 0.000 1.089 77 F CA 1.527 59.641 58.000 0.191 0.000 1.377 77 F CB -0.430 38.639 39.000 0.114 0.000 1.051 77 F HN 0.104 nan 8.300 nan 0.000 0.511 78 K N 0.150 120.681 120.400 0.217 0.000 2.113 78 K HA -0.216 4.102 4.320 -0.002 0.000 0.208 78 K C 1.247 177.804 176.600 -0.071 0.000 1.047 78 K CA 2.252 58.581 56.287 0.069 0.000 0.928 78 K CB -0.501 32.014 32.500 0.025 0.000 0.716 78 K HN 0.070 nan 8.250 nan 0.000 0.446 79 D N -0.527 119.731 120.400 -0.237 0.000 2.347 79 D HA -0.039 4.599 4.640 -0.002 0.000 0.215 79 D C 0.501 176.266 176.300 -0.892 0.000 0.976 79 D CA 0.781 54.406 54.000 -0.625 0.000 0.884 79 D CB 0.095 40.386 40.800 -0.848 0.000 0.915 79 D HN 0.350 nan 8.370 nan 0.000 0.526 80 F N -0.484 119.417 119.950 -0.081 0.000 2.682 80 F HA 0.320 4.845 4.527 -0.002 0.000 0.308 80 F C 1.917 177.699 175.800 -0.030 0.000 1.093 80 F CA -0.346 57.600 58.000 -0.090 0.000 1.244 80 F CB 0.188 39.092 39.000 -0.160 0.000 1.052 80 F HN -0.141 nan 8.300 nan 0.000 0.573 81 I N -0.029 120.590 120.570 0.083 0.000 2.193 81 I HA -0.127 4.042 4.170 -0.002 0.000 0.240 81 I C 0.963 177.111 176.117 0.051 0.000 1.084 81 I CA 1.264 62.620 61.300 0.093 0.000 1.365 81 I CB -0.102 37.948 38.000 0.083 0.000 1.064 81 I HN -0.058 nan 8.210 nan 0.000 0.410 82 K N 0.643 121.044 120.400 0.001 0.000 2.168 82 K HA 0.519 4.838 4.320 -0.002 0.000 0.239 82 K C -0.616 175.966 176.600 -0.030 0.000 0.999 82 K CA -0.812 55.474 56.287 -0.001 0.000 0.900 82 K CB 1.503 33.998 32.500 -0.008 0.000 1.111 82 K HN -0.035 nan 8.250 nan 0.000 0.452 83 L N 2.124 123.348 121.223 0.001 0.000 2.467 83 L HA 0.155 4.493 4.340 -0.002 0.000 0.270 83 L C -2.001 174.814 176.870 -0.091 0.000 1.205 83 L CA -1.784 53.050 54.840 -0.011 0.000 0.828 83 L CB -0.110 42.020 42.059 0.118 0.000 1.101 83 L HN 0.327 nan 8.230 nan 0.000 0.479 84 P HA -0.042 nan 4.420 nan 0.000 0.265 84 P C -0.464 176.834 177.300 -0.003 0.000 1.193 84 P CA 0.009 62.889 63.100 -0.368 0.000 0.765 84 P CB 0.578 31.652 31.700 -1.043 0.000 0.823 85 S N 2.564 118.337 115.700 0.122 0.000 2.544 85 S HA -0.024 4.445 4.470 -0.002 0.000 0.290 85 S C 1.375 176.142 174.600 0.279 0.000 1.276 85 S CA -0.320 58.008 58.200 0.213 0.000 1.075 85 S CB 0.051 63.413 63.200 0.270 0.000 0.849 85 S HN 0.447 nan 8.310 nan 0.000 0.494 86 R N 3.866 124.506 120.500 0.234 0.000 2.276 86 R HA 0.189 4.528 4.340 -0.002 0.000 0.196 86 R C 1.871 178.221 176.300 0.084 0.000 0.961 86 R CA 0.576 56.806 56.100 0.217 0.000 1.024 86 R CB -0.086 30.212 30.300 -0.003 0.000 0.940 86 R HN 0.569 nan 8.270 nan 0.000 0.480 87 K N 0.586 121.010 120.400 0.040 0.000 2.062 87 K HA 0.000 4.319 4.320 -0.002 0.000 0.205 87 K C 1.025 177.478 176.600 -0.244 0.000 1.051 87 K CA 1.268 57.489 56.287 -0.110 0.000 0.941 87 K CB -0.000 32.407 32.500 -0.155 0.000 0.719 87 K HN 0.159 nan 8.250 nan 0.000 0.440 88 F N -0.600 119.247 119.950 -0.172 0.000 2.387 88 F HA 0.046 4.572 4.527 -0.002 0.000 0.294 88 F C 0.499 175.961 175.800 -0.563 0.000 1.093 88 F CA 0.574 58.328 58.000 -0.410 0.000 1.420 88 F CB 0.326 38.962 39.000 -0.607 0.000 1.086 88 F HN 0.052 nan 8.300 nan 0.000 0.531 89 H N -0.628 118.555 119.070 0.188 0.000 2.439 89 H HA 0.194 4.749 4.556 -0.002 0.000 0.230 89 H C -1.936 173.467 175.328 0.125 0.000 1.420 89 H CA -1.696 54.426 56.048 0.123 0.000 1.305 89 H CB 0.099 29.875 29.762 0.023 0.000 1.667 89 H HN -0.098 nan 8.280 nan 0.000 0.515 90 P HA -0.202 nan 4.420 nan 0.000 0.221 90 P C 1.443 178.757 177.300 0.023 0.000 1.150 90 P CA 0.996 64.204 63.100 0.179 0.000 0.800 90 P CB 0.537 32.320 31.700 0.138 0.000 0.787 91 Q N -0.732 119.012 119.800 -0.092 0.000 2.291 91 Q HA -0.197 4.141 4.340 -0.002 0.000 0.205 91 Q C 2.003 177.620 176.000 -0.638 0.000 0.970 91 Q CA 1.087 56.518 55.803 -0.621 0.000 0.876 91 Q CB -1.553 27.163 28.738 -0.037 0.000 0.935 91 Q HN 0.244 nan 8.270 nan 0.000 0.455 92 Y N 1.141 121.187 120.300 -0.423 0.000 2.207 92 Y HA -0.261 4.288 4.550 -0.002 0.000 0.287 92 Y C 1.209 176.720 175.900 -0.648 0.000 1.156 92 Y CA 1.667 59.333 58.100 -0.724 0.000 1.182 92 Y CB -0.277 37.609 38.460 -0.956 0.000 0.979 92 Y HN 0.062 nan 8.280 nan 0.000 0.521 93 Y N -1.314 118.852 120.300 -0.223 0.000 2.529 93 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 93 Y C 0.880 176.739 175.900 -0.068 0.000 1.177 93 Y CA 0.778 58.817 58.100 -0.103 0.000 1.305 93 Y CB -0.380 38.091 38.460 0.018 0.000 1.047 93 Y HN 0.411 nan 8.280 nan 0.000 0.522 94 Y N -3.795 116.550 120.300 0.075 0.000 2.527 94 Y HA 0.404 4.953 4.550 -0.002 0.000 0.247 94 Y C 1.410 177.309 175.900 -0.001 0.000 1.138 94 Y CA -0.737 57.391 58.100 0.046 0.000 1.228 94 Y CB -0.232 38.270 38.460 0.071 0.000 1.252 94 Y HN -0.237 nan 8.280 nan 0.000 0.531 95 K N 0.542 120.923 120.400 -0.031 0.000 2.262 95 K HA 0.154 4.473 4.320 -0.002 0.000 0.200 95 K C -0.140 176.376 176.600 -0.140 0.000 1.049 95 K CA 0.527 56.802 56.287 -0.020 0.000 0.979 95 K CB 0.548 33.065 32.500 0.028 0.000 0.773 95 K HN 0.168 nan 8.250 nan 0.000 0.474 96 I N 1.468 121.844 120.570 -0.324 0.000 2.418 96 I HA 0.123 4.292 4.170 -0.002 0.000 0.287 96 I C 0.699 176.706 176.117 -0.183 0.000 1.008 96 I CA -0.049 61.037 61.300 -0.357 0.000 1.104 96 I CB 1.679 39.198 38.000 -0.801 0.000 1.264 96 I HN 0.050 nan 8.210 nan 0.000 0.438 97 Q N 3.542 123.293 119.800 -0.081 0.000 2.352 97 Q HA 0.195 4.533 4.340 -0.002 0.000 0.212 97 Q C -0.036 175.964 176.000 0.001 0.000 0.888 97 Q CA 0.392 56.188 55.803 -0.011 0.000 0.934 97 Q CB 0.971 29.717 28.738 0.015 0.000 1.093 97 Q HN 0.562 nan 8.270 nan 0.000 0.523 98 Q N 1.310 121.102 119.800 -0.014 0.000 2.788 98 Q HA 0.290 4.629 4.340 -0.002 0.000 0.261 98 Q C -2.502 173.524 176.000 0.042 0.000 1.029 98 Q CA -1.748 54.058 55.803 0.005 0.000 0.848 98 Q CB 1.574 30.295 28.738 -0.028 0.000 1.185 98 Q HN 0.049 nan 8.270 nan 0.000 0.482 99 P HA 0.038 nan 4.420 nan 0.000 0.266 99 P C -0.620 176.757 177.300 0.129 0.000 1.195 99 P CA 0.062 63.249 63.100 0.146 0.000 0.768 99 P CB 0.514 32.360 31.700 0.243 0.000 0.838 100 M N 2.397 122.071 119.600 0.125 0.000 2.531 100 M HA 0.592 5.071 4.480 -0.002 0.000 0.286 100 M C -1.035 175.328 176.300 0.104 0.000 1.232 100 M CA -0.323 55.045 55.300 0.114 0.000 0.877 100 M CB 2.024 34.692 32.600 0.114 0.000 1.726 100 M HN 0.428 nan 8.290 nan 0.000 0.463 101 S N 2.417 118.179 115.700 0.105 0.000 2.638 101 S HA 0.607 5.076 4.470 -0.002 0.000 0.274 101 S C 0.513 175.183 174.600 0.115 0.000 1.157 101 S CA -0.865 57.397 58.200 0.103 0.000 0.826 101 S CB 0.655 63.900 63.200 0.076 0.000 1.139 101 S HN 0.739 nan 8.310 nan 0.000 0.474 102 I N 1.462 122.109 120.570 0.127 0.000 2.315 102 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 102 I C 2.346 178.541 176.117 0.130 0.000 1.117 102 I CA 1.237 62.621 61.300 0.140 0.000 1.404 102 I CB -0.588 37.521 38.000 0.181 0.000 1.071 102 I HN 0.713 nan 8.210 nan 0.000 0.419 103 N N 0.262 119.026 118.700 0.106 0.000 2.120 103 N HA -0.237 4.502 4.740 -0.002 0.000 0.188 103 N C 1.821 177.389 175.510 0.098 0.000 1.024 103 N CA 0.888 53.992 53.050 0.090 0.000 0.852 103 N CB -0.018 38.509 38.487 0.067 0.000 1.003 103 N HN 0.220 nan 8.380 nan 0.000 0.424 104 E N 1.602 121.864 120.200 0.103 0.000 2.058 104 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 104 E C 1.739 178.432 176.600 0.154 0.000 0.997 104 E CA 1.171 57.638 56.400 0.111 0.000 0.801 104 E CB -0.226 29.539 29.700 0.108 0.000 0.746 104 E HN 0.339 nan 8.360 nan 0.000 0.450 105 I N 0.402 121.094 120.570 0.202 0.000 2.226 105 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 105 I C 2.297 178.611 176.117 0.328 0.000 1.100 105 I CA 1.285 62.782 61.300 0.328 0.000 1.374 105 I CB -0.267 37.902 38.000 0.280 0.000 1.057 105 I HN 0.062 nan 8.210 nan 0.000 0.413 106 K N 0.303 120.828 120.400 0.209 0.000 2.280 106 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 106 K C 1.805 178.476 176.600 0.119 0.000 1.047 106 K CA 1.171 57.551 56.287 0.154 0.000 0.942 106 K CB -0.097 32.466 32.500 0.105 0.000 0.739 106 K HN 0.236 nan 8.250 nan 0.000 0.457 107 S N 0.419 116.183 115.700 0.107 0.000 2.575 107 S HA 0.101 4.570 4.470 -0.002 0.000 0.215 107 S C 0.323 174.940 174.600 0.028 0.000 0.966 107 S CA 0.027 58.263 58.200 0.062 0.000 0.911 107 S CB 0.204 63.435 63.200 0.051 0.000 0.780 107 S HN 0.201 nan 8.310 nan 0.000 0.514 108 R N 1.425 121.938 120.500 0.022 0.000 2.720 108 R HA 0.429 4.767 4.340 -0.002 0.000 0.272 108 R C -1.008 175.140 176.300 -0.253 0.000 0.991 108 R CA -0.738 55.267 56.100 -0.157 0.000 1.010 108 R CB 0.740 30.859 30.300 -0.300 0.000 1.141 108 R HN 0.049 nan 8.270 nan 0.000 0.494 109 D N 0.225 120.462 120.400 -0.272 0.000 2.210 109 D HA 0.106 4.744 4.640 -0.002 0.000 0.249 109 D C -0.732 175.455 176.300 -0.188 0.000 1.078 109 D CA -0.070 53.855 54.000 -0.126 0.000 0.875 109 D CB 0.628 41.431 40.800 0.006 0.000 1.175 109 D HN 0.435 nan 8.370 nan 0.000 0.440 110 Y N 0.907 121.317 120.300 0.183 0.000 2.675 110 Y HA 0.228 4.777 4.550 -0.002 0.000 0.248 110 Y C 0.106 175.990 175.900 -0.027 0.000 1.161 110 Y CA -0.411 57.736 58.100 0.078 0.000 1.203 110 Y CB 0.572 39.037 38.460 0.009 0.000 1.262 110 Y HN 0.431 nan 8.280 nan 0.000 0.544 111 E N 1.736 122.085 120.200 0.247 0.000 2.122 111 E HA 0.196 4.544 4.350 -0.002 0.000 0.288 111 E C -1.165 175.548 176.600 0.188 0.000 1.260 111 E CA -0.231 56.280 56.400 0.185 0.000 1.344 111 E CB -0.201 29.611 29.700 0.187 0.000 1.337 111 E HN 0.437 nan 8.360 nan 0.000 0.484 112 Y N -2.993 117.351 120.300 0.073 0.000 2.725 112 Y HA 0.322 4.871 4.550 -0.002 0.000 0.333 112 Y C 0.992 176.882 175.900 -0.016 0.000 1.242 112 Y CA -1.271 56.840 58.100 0.018 0.000 1.059 112 Y CB 0.602 39.081 38.460 0.032 0.000 1.306 112 Y HN -0.161 nan 8.280 nan 0.000 0.454 113 E N 0.770 121.051 120.200 0.134 0.000 2.048 113 E HA -0.191 4.158 4.350 -0.002 0.000 0.202 113 E C 0.654 177.208 176.600 -0.076 0.000 1.021 113 E CA 2.625 59.021 56.400 -0.007 0.000 0.825 113 E CB -0.284 29.440 29.700 0.040 0.000 0.756 113 E HN 0.772 nan 8.360 nan 0.000 0.454 114 D N -0.784 119.654 120.400 0.064 0.000 2.319 114 D HA 0.095 4.734 4.640 -0.002 0.000 0.230 114 D C 1.400 177.640 176.300 -0.100 0.000 1.094 114 D CA 0.699 54.718 54.000 0.031 0.000 0.856 114 D CB 0.024 40.933 40.800 0.182 0.000 0.915 114 D HN 0.340 nan 8.370 nan 0.000 0.517 115 G N 2.515 110.971 108.800 -0.574 0.000 2.459 115 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 115 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 115 G C -0.637 174.230 174.900 -0.055 0.000 1.183 115 G CA 0.462 45.137 45.100 -0.709 0.000 0.776 115 G HN 0.279 nan 8.290 nan 0.000 0.552 116 P HA -0.132 nan 4.420 nan 0.000 0.216 116 P C 2.307 179.598 177.300 -0.014 0.000 1.153 116 P CA 2.066 65.005 63.100 -0.269 0.000 0.858 116 P CB -0.130 30.877 31.700 -1.155 0.000 0.789 117 S N -1.400 114.255 115.700 -0.074 0.000 2.383 117 S HA -0.129 4.339 4.470 -0.002 0.000 0.227 117 S C 1.904 176.619 174.600 0.193 0.000 1.026 117 S CA 1.308 59.536 58.200 0.046 0.000 0.981 117 S CB -1.056 62.203 63.200 0.099 0.000 0.818 117 S HN -0.004 nan 8.310 nan 0.000 0.472 118 N N 0.912 119.762 118.700 0.249 0.000 2.120 118 N HA -0.034 4.705 4.740 -0.002 0.000 0.188 118 N C 1.329 177.066 175.510 0.378 0.000 1.024 118 N CA 1.312 54.601 53.050 0.397 0.000 0.852 118 N CB -0.834 37.985 38.487 0.553 0.000 1.003 118 N HN 0.544 nan 8.380 nan 0.000 0.424 119 F N 1.729 121.691 119.950 0.020 0.000 2.065 119 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 119 F C 1.956 177.711 175.800 -0.075 0.000 1.112 119 F CA 1.360 59.110 58.000 -0.417 0.000 1.212 119 F CB -0.573 38.084 39.000 -0.572 0.000 0.975 119 F HN -0.039 nan 8.300 nan 0.000 0.476 120 L N -0.097 121.080 121.223 -0.076 0.000 2.012 120 L HA -0.263 4.075 4.340 -0.002 0.000 0.210 120 L C 2.585 179.435 176.870 -0.033 0.000 1.073 120 L CA 1.478 56.236 54.840 -0.137 0.000 0.748 120 L CB -0.933 41.086 42.059 -0.067 0.000 0.891 120 L HN 0.248 nan 8.230 nan 0.000 0.431 121 L N -0.589 120.683 121.223 0.082 0.000 2.131 121 L HA -0.221 4.117 4.340 -0.002 0.000 0.210 121 L C 2.171 179.046 176.870 0.008 0.000 1.092 121 L CA 0.924 55.738 54.840 -0.044 0.000 0.759 121 L CB -0.581 41.286 42.059 -0.319 0.000 0.903 121 L HN 0.281 nan 8.230 nan 0.000 0.435 122 D N -0.422 120.045 120.400 0.112 0.000 2.117 122 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 122 D C 2.352 178.645 176.300 -0.011 0.000 0.982 122 D CA 0.976 55.081 54.000 0.176 0.000 0.828 122 D CB -0.110 40.838 40.800 0.247 0.000 0.967 122 D HN 0.040 nan 8.370 nan 0.000 0.464 123 V N 1.315 121.091 119.914 -0.229 0.000 2.332 123 V HA -0.226 3.892 4.120 -0.002 0.000 0.248 123 V C 2.122 178.120 176.094 -0.161 0.000 1.055 123 V CA 1.683 63.818 62.300 -0.275 0.000 1.038 123 V CB -0.435 31.087 31.823 -0.503 0.000 0.651 123 V HN 0.252 nan 8.190 nan 0.000 0.450 124 E N -0.398 119.736 120.200 -0.109 0.000 2.268 124 E HA -0.184 4.164 4.350 -0.002 0.000 0.195 124 E C 2.072 178.643 176.600 -0.049 0.000 0.995 124 E CA 0.604 56.958 56.400 -0.078 0.000 0.836 124 E CB -0.149 29.523 29.700 -0.047 0.000 0.763 124 E HN 0.331 nan 8.360 nan 0.000 0.491 125 L N 0.910 122.134 121.223 0.002 0.000 2.079 125 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 125 L C 2.072 178.959 176.870 0.028 0.000 1.081 125 L CA 1.417 56.290 54.840 0.055 0.000 0.752 125 L CB -0.494 41.648 42.059 0.138 0.000 0.896 125 L HN 0.184 nan 8.230 nan 0.000 0.433 126 L N -1.673 119.540 121.223 -0.017 0.000 2.089 126 L HA -0.289 4.049 4.340 -0.002 0.000 0.213 126 L C 2.379 179.193 176.870 -0.094 0.000 1.079 126 L CA 2.025 56.836 54.840 -0.048 0.000 0.758 126 L CB -0.855 41.098 42.059 -0.178 0.000 0.891 126 L HN 0.329 nan 8.230 nan 0.000 0.433 127 T N -1.477 113.003 114.554 -0.124 0.000 3.023 127 T HA 0.004 4.353 4.350 -0.002 0.000 0.249 127 T C 1.831 176.521 174.700 -0.017 0.000 1.050 127 T CA 0.341 62.376 62.100 -0.107 0.000 1.088 127 T CB 0.259 69.029 68.868 -0.164 0.000 0.946 127 T HN 0.174 nan 8.240 nan 0.000 0.480 128 K N 1.090 121.485 120.400 -0.007 0.000 2.025 128 K HA -0.010 4.309 4.320 -0.002 0.000 0.207 128 K C 2.174 178.796 176.600 0.037 0.000 1.049 128 K CA 1.441 57.735 56.287 0.012 0.000 0.933 128 K CB -0.052 32.446 32.500 -0.004 0.000 0.714 128 K HN 0.166 nan 8.250 nan 0.000 0.438 129 N N 0.752 119.484 118.700 0.053 0.000 2.084 129 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 129 N C 1.889 177.487 175.510 0.146 0.000 1.030 129 N CA 0.977 54.073 53.050 0.077 0.000 0.849 129 N CB -0.792 37.763 38.487 0.114 0.000 1.012 129 N HN 0.203 nan 8.380 nan 0.000 0.423 130 C N 1.352 120.754 119.300 0.171 0.000 2.429 130 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 130 C C 2.512 177.611 174.990 0.182 0.000 1.262 130 C CA 0.793 59.942 59.018 0.219 0.000 1.733 130 C CB -0.998 26.881 27.740 0.230 0.000 2.010 130 C HN 0.470 nan 8.230 nan 0.000 0.483 131 Q N 0.056 119.933 119.800 0.129 0.000 2.170 131 Q HA -0.098 4.241 4.340 -0.002 0.000 0.203 131 Q C 2.353 178.427 176.000 0.123 0.000 0.976 131 Q CA 1.641 57.528 55.803 0.140 0.000 0.858 131 Q CB -0.242 28.583 28.738 0.145 0.000 0.907 131 Q HN 0.806 nan 8.270 nan 0.000 0.433 132 A N -0.394 122.487 122.820 0.102 0.000 2.016 132 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 132 A C 1.685 179.330 177.584 0.101 0.000 1.162 132 A CA 0.794 52.875 52.037 0.074 0.000 0.662 132 A CB -0.321 18.700 19.000 0.035 0.000 0.812 132 A HN 0.445 nan 8.150 nan 0.000 0.450 133 Y N 0.673 120.974 120.300 0.002 0.000 2.343 133 Y HA 0.182 4.730 4.550 -0.002 0.000 0.294 133 Y C 0.660 176.588 175.900 0.047 0.000 1.122 133 Y CA 0.334 58.432 58.100 -0.002 0.000 1.173 133 Y CB 0.181 38.658 38.460 0.028 0.000 1.077 133 Y HN 0.216 nan 8.280 nan 0.000 0.542 134 N N 1.272 120.014 118.700 0.069 0.000 2.477 134 N HA 0.075 4.814 4.740 -0.002 0.000 0.284 134 N C -0.834 174.700 175.510 0.041 0.000 1.182 134 N CA -0.510 52.551 53.050 0.019 0.000 0.949 134 N CB 0.762 39.330 38.487 0.136 0.000 1.204 134 N HN 0.148 nan 8.380 nan 0.000 0.526 135 E N 0.715 120.944 120.200 0.048 0.000 2.442 135 E HA -0.124 4.225 4.350 -0.002 0.000 0.262 135 E C 0.485 177.141 176.600 0.094 0.000 1.004 135 E CA 0.231 56.670 56.400 0.064 0.000 0.928 135 E CB 0.636 30.361 29.700 0.041 0.000 0.937 135 E HN 0.593 nan 8.360 nan 0.000 0.446 136 Y N 2.382 122.679 120.300 -0.005 0.000 2.163 136 Y HA -0.205 4.344 4.550 -0.002 0.000 0.288 136 Y C 1.263 177.155 175.900 -0.013 0.000 1.136 136 Y CA 1.746 59.840 58.100 -0.011 0.000 1.147 136 Y CB 0.200 38.642 38.460 -0.029 0.000 0.987 136 Y HN 0.422 nan 8.280 nan 0.000 0.509 137 D N 1.178 121.597 120.400 0.033 0.000 2.767 137 D HA 0.129 4.767 4.640 -0.002 0.000 0.231 137 D C -0.907 175.426 176.300 0.054 0.000 1.105 137 D CA 0.158 54.157 54.000 -0.001 0.000 1.024 137 D CB -0.574 40.277 40.800 0.085 0.000 1.123 137 D HN 0.282 nan 8.370 nan 0.000 0.470 138 S N -0.068 115.601 115.700 -0.052 0.000 2.595 138 S HA 0.283 4.751 4.470 -0.002 0.000 0.281 138 S C 0.665 175.216 174.600 -0.082 0.000 1.117 138 S CA -0.935 57.275 58.200 0.018 0.000 0.873 138 S CB 1.531 64.761 63.200 0.049 0.000 1.108 138 S HN 0.071 nan 8.310 nan 0.000 0.477 139 L N 1.817 123.039 121.223 -0.002 0.000 2.046 139 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 139 L C 2.034 178.929 176.870 0.042 0.000 1.077 139 L CA 1.628 56.447 54.840 -0.035 0.000 0.747 139 L CB -0.712 41.400 42.059 0.088 0.000 0.896 139 L HN 0.922 nan 8.230 nan 0.000 0.432 140 I N -1.599 119.036 120.570 0.110 0.000 2.163 140 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 140 I C 2.196 178.405 176.117 0.154 0.000 1.085 140 I CA 1.440 62.825 61.300 0.141 0.000 1.347 140 I CB 0.020 38.084 38.000 0.107 0.000 1.044 140 I HN 0.115 nan 8.210 nan 0.000 0.408 141 V N 1.342 121.289 119.914 0.055 0.000 2.295 141 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 141 V C 2.487 178.505 176.094 -0.127 0.000 1.049 141 V CA 1.683 63.964 62.300 -0.032 0.000 1.024 141 V CB -0.817 30.938 31.823 -0.113 0.000 0.648 141 V HN 0.366 nan 8.190 nan 0.000 0.447 142 K N 0.275 120.568 120.400 -0.179 0.000 2.211 142 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 142 K C 1.857 178.375 176.600 -0.137 0.000 1.050 142 K CA 0.874 57.037 56.287 -0.206 0.000 0.945 142 K CB -0.770 31.563 32.500 -0.278 0.000 0.732 142 K HN 0.431 nan 8.250 nan 0.000 0.451 143 N N 0.845 119.518 118.700 -0.045 0.000 2.106 143 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 143 N C 1.738 177.080 175.510 -0.280 0.000 1.029 143 N CA 1.645 54.686 53.050 -0.015 0.000 0.848 143 N CB -0.481 38.113 38.487 0.178 0.000 1.007 143 N HN 0.279 nan 8.380 nan 0.000 0.423 144 S N 0.625 116.105 115.700 -0.367 0.000 2.387 144 S HA -0.169 4.300 4.470 -0.002 0.000 0.230 144 S C 1.984 176.259 174.600 -0.541 0.000 1.035 144 S CA 1.150 58.859 58.200 -0.818 0.000 1.014 144 S CB -0.419 62.497 63.200 -0.472 0.000 0.836 144 S HN 0.252 nan 8.310 nan 0.000 0.466 145 M N 0.979 120.383 119.600 -0.326 0.000 2.175 145 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 145 M C 2.716 178.847 176.300 -0.283 0.000 1.063 145 M CA 1.546 56.697 55.300 -0.247 0.000 1.119 145 M CB -0.467 32.037 32.600 -0.160 0.000 1.377 145 M HN 0.438 nan 8.290 nan 0.000 0.415 146 Q N -0.320 119.307 119.800 -0.288 0.000 2.083 146 Q HA -0.106 4.233 4.340 -0.002 0.000 0.198 146 Q C 2.219 177.988 176.000 -0.386 0.000 0.969 146 Q CA 1.228 56.861 55.803 -0.285 0.000 0.838 146 Q CB -0.236 28.396 28.738 -0.176 0.000 0.900 146 Q HN 0.324 nan 8.270 nan 0.000 0.436 147 V N 0.571 120.143 119.914 -0.570 0.000 2.231 147 V HA -0.304 3.814 4.120 -0.002 0.000 0.250 147 V C 2.259 178.057 176.094 -0.493 0.000 1.058 147 V CA 1.869 63.660 62.300 -0.848 0.000 1.022 147 V CB -0.603 30.472 31.823 -1.247 0.000 0.640 147 V HN 0.211 nan 8.190 nan 0.000 0.445 148 V N -0.454 119.202 119.914 -0.430 0.000 2.295 148 V HA -0.371 3.748 4.120 -0.002 0.000 0.246 148 V C 2.325 178.256 176.094 -0.273 0.000 1.049 148 V CA 2.634 64.757 62.300 -0.295 0.000 1.024 148 V CB -0.648 31.023 31.823 -0.254 0.000 0.648 148 V HN 0.618 nan 8.190 nan 0.000 0.447 149 M N -0.542 118.847 119.600 -0.351 0.000 2.080 149 M HA -0.200 4.278 4.480 -0.002 0.000 0.260 149 M C 2.111 178.000 176.300 -0.686 0.000 1.068 149 M CA 2.104 57.077 55.300 -0.546 0.000 1.109 149 M CB -0.193 32.070 32.600 -0.562 0.000 1.342 149 M HN 0.274 nan 8.290 nan 0.000 0.405 150 L N 0.064 121.044 121.223 -0.405 0.000 2.109 150 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 150 L C 2.391 179.277 176.870 0.027 0.000 1.086 150 L CA 0.931 55.662 54.840 -0.182 0.000 0.760 150 L CB -0.573 41.412 42.059 -0.124 0.000 0.910 150 L HN 0.374 nan 8.230 nan 0.000 0.437 151 I N -0.120 120.478 120.570 0.047 0.000 2.142 151 I HA -0.290 3.878 4.170 -0.002 0.000 0.240 151 I C 2.468 178.656 176.117 0.118 0.000 1.078 151 I CA 1.478 62.848 61.300 0.116 0.000 1.343 151 I CB -0.347 37.705 38.000 0.087 0.000 1.046 151 I HN 0.260 nan 8.210 nan 0.000 0.405 152 E N 0.411 120.622 120.200 0.018 0.000 2.118 152 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 152 E C 2.218 178.922 176.600 0.174 0.000 0.992 152 E CA 1.202 57.636 56.400 0.056 0.000 0.804 152 E CB -0.154 29.537 29.700 -0.014 0.000 0.741 152 E HN 0.333 nan 8.360 nan 0.000 0.458 153 F N 1.800 121.780 119.950 0.050 0.000 2.091 153 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 153 F C 2.383 178.226 175.800 0.071 0.000 1.103 153 F CA 1.118 59.151 58.000 0.055 0.000 1.228 153 F CB -0.768 38.261 39.000 0.049 0.000 0.984 153 F HN -0.019 nan 8.300 nan 0.000 0.477 154 E N 0.169 120.548 120.200 0.297 0.000 2.077 154 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 154 E C 2.600 179.366 176.600 0.277 0.000 0.989 154 E CA 1.049 57.597 56.400 0.247 0.000 0.800 154 E CB -0.910 28.907 29.700 0.196 0.000 0.746 154 E HN 0.218 nan 8.360 nan 0.000 0.452 155 V N 1.577 121.648 119.914 0.261 0.000 2.295 155 V HA -0.245 3.873 4.120 -0.002 0.000 0.246 155 V C 2.520 178.506 176.094 -0.180 0.000 1.049 155 V CA 1.525 63.894 62.300 0.113 0.000 1.024 155 V CB -0.606 31.280 31.823 0.105 0.000 0.648 155 V HN 0.160 nan 8.190 nan 0.000 0.447 156 L N -0.003 121.158 121.223 -0.103 0.000 2.042 156 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 156 L C 2.391 179.083 176.870 -0.297 0.000 1.076 156 L CA 2.051 56.782 54.840 -0.181 0.000 0.749 156 L CB -0.623 41.456 42.059 0.034 0.000 0.893 156 L HN 0.212 nan 8.230 nan 0.000 0.432 157 K N -0.941 119.369 120.400 -0.150 0.000 2.002 157 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 157 K C 2.118 178.607 176.600 -0.185 0.000 1.048 157 K CA 1.501 57.676 56.287 -0.187 0.000 0.930 157 K CB -0.468 32.049 32.500 0.029 0.000 0.714 157 K HN 0.466 nan 8.250 nan 0.000 0.438 158 A N 1.563 124.351 122.820 -0.053 0.000 1.908 158 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 158 A C 2.032 179.526 177.584 -0.150 0.000 1.181 158 A CA 1.874 53.910 52.037 -0.000 0.000 0.627 158 A CB -0.491 18.391 19.000 -0.196 0.000 0.818 158 A HN 0.278 nan 8.150 nan 0.000 0.445 159 K N -0.335 119.829 120.400 -0.394 0.000 2.063 159 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 159 K C 0.529 176.884 176.600 -0.409 0.000 1.048 159 K CA 1.614 57.616 56.287 -0.474 0.000 0.928 159 K CB -0.187 31.837 32.500 -0.794 0.000 0.713 159 K HN 0.438 nan 8.250 nan 0.000 0.442 160 N N 1.534 119.921 118.700 -0.522 0.000 2.295 160 N HA -0.029 4.710 4.740 -0.002 0.000 0.221 160 N C 1.159 176.332 175.510 -0.561 0.000 1.129 160 N CA -0.005 52.675 53.050 -0.618 0.000 0.836 160 N CB 0.421 38.282 38.487 -1.044 0.000 1.040 160 N HN 0.159 nan 8.380 nan 0.000 0.494 161 L N 1.537 122.488 121.223 -0.454 0.000 1.997 161 L HA -0.218 4.120 4.340 -0.002 0.000 0.216 161 L C 1.718 178.081 176.870 -0.845 0.000 1.074 161 L CA 1.937 56.480 54.840 -0.494 0.000 0.763 161 L CB -0.158 41.581 42.059 -0.533 0.000 0.890 161 L HN -0.004 nan 8.230 nan 0.000 0.434 162 K N -0.505 119.321 120.400 -0.957 0.000 2.504 162 K HA -0.071 4.248 4.320 -0.002 0.000 0.195 162 K C 1.135 177.127 176.600 -1.013 0.000 1.036 162 K CA 1.024 56.485 56.287 -1.378 0.000 0.984 162 K CB -0.032 31.993 32.500 -0.792 0.000 0.788 162 K HN 0.557 nan 8.250 nan 0.000 0.488 163 R N -0.714 119.285 120.500 -0.835 0.000 2.596 163 R HA 0.148 4.487 4.340 -0.002 0.000 0.369 163 R C 0.145 176.010 176.300 -0.726 0.000 1.042 163 R CA -0.296 55.219 56.100 -0.974 0.000 1.120 163 R CB -0.113 29.731 30.300 -0.760 0.000 1.353 163 R HN -0.152 nan 8.270 nan 0.000 0.564 164 N N 1.533 119.962 118.700 -0.452 0.000 3.298 164 N HA 0.053 4.792 4.740 -0.002 0.000 0.292 164 N C -1.170 174.402 175.510 0.103 0.000 1.271 164 N CA -0.393 52.658 53.050 0.003 0.000 1.184 164 N CB -0.178 38.322 38.487 0.021 0.000 1.452 164 N HN 0.135 nan 8.380 nan 0.000 0.534 165 Y N 0.318 120.811 120.300 0.321 0.000 2.457 165 Y HA 0.142 4.691 4.550 -0.002 0.000 0.341 165 Y C 0.764 176.791 175.900 0.211 0.000 1.240 165 Y CA -0.620 57.641 58.100 0.267 0.000 1.437 165 Y CB 0.356 38.954 38.460 0.229 0.000 1.328 165 Y HN 0.137 nan 8.280 nan 0.000 0.588 166 L N 2.799 124.227 121.223 0.342 0.000 2.453 166 L HA 0.060 4.398 4.340 -0.002 0.000 0.272 166 L C 0.089 177.075 176.870 0.192 0.000 1.182 166 L CA 0.452 55.422 54.840 0.218 0.000 0.858 166 L CB -0.035 42.116 42.059 0.153 0.000 1.120 166 L HN 0.465 nan 8.230 nan 0.000 0.474 167 I N 4.592 125.256 120.570 0.158 0.000 2.227 167 I HA 0.044 4.213 4.170 -0.002 0.000 0.297 167 I C 0.356 176.523 176.117 0.084 0.000 1.173 167 I CA -0.551 60.822 61.300 0.123 0.000 1.356 167 I CB -0.652 37.416 38.000 0.114 0.000 1.485 167 I HN 0.717 nan 8.210 nan 0.000 0.604 168 N N 2.751 121.494 118.700 0.071 0.000 2.262 168 N HA -0.054 4.684 4.740 -0.002 0.000 0.260 168 N C 1.293 176.822 175.510 0.032 0.000 1.305 168 N CA 0.072 53.148 53.050 0.042 0.000 0.913 168 N CB 0.155 38.659 38.487 0.028 0.000 1.116 168 N HN 0.345 nan 8.380 nan 0.000 0.512 169 S N -1.702 114.009 115.700 0.018 0.000 2.453 169 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 169 S C 1.093 175.699 174.600 0.009 0.000 1.005 169 S CA 0.651 58.858 58.200 0.011 0.000 0.949 169 S CB -0.564 62.639 63.200 0.005 0.000 0.774 169 S HN 0.659 nan 8.310 nan 0.000 0.510 170 E N 1.035 121.240 120.200 0.009 0.000 2.250 170 E HA 0.077 4.425 4.350 -0.002 0.000 0.192 170 E C 2.099 178.717 176.600 0.030 0.000 0.986 170 E CA 0.602 57.006 56.400 0.008 0.000 0.849 170 E CB -0.856 28.840 29.700 -0.007 0.000 0.797 170 E HN 0.475 nan 8.360 nan 0.000 0.482 171 V N 2.071 122.012 119.914 0.045 0.000 2.358 171 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 171 V C 2.654 178.795 176.094 0.078 0.000 1.047 171 V CA 2.169 64.529 62.300 0.100 0.000 1.035 171 V CB -0.605 31.292 31.823 0.124 0.000 0.658 171 V HN 0.217 nan 8.190 nan 0.000 0.452 172 K N 0.586 121.003 120.400 0.027 0.000 2.020 172 K HA -0.227 4.092 4.320 -0.002 0.000 0.212 172 K C 2.174 178.758 176.600 -0.028 0.000 1.050 172 K CA 1.889 58.163 56.287 -0.021 0.000 0.929 172 K CB -0.523 31.974 32.500 -0.005 0.000 0.714 172 K HN 0.401 nan 8.250 nan 0.000 0.443 173 A N 1.192 124.013 122.820 0.002 0.000 1.908 173 A HA -0.200 4.118 4.320 -0.002 0.000 0.218 173 A C 1.906 179.510 177.584 0.032 0.000 1.181 173 A CA 1.791 53.832 52.037 0.007 0.000 0.627 173 A CB -0.441 18.560 19.000 0.001 0.000 0.818 173 A HN 0.226 nan 8.150 nan 0.000 0.445 174 K N -0.203 120.250 120.400 0.089 0.000 2.062 174 K HA 0.046 4.364 4.320 -0.002 0.000 0.205 174 K C 1.916 178.652 176.600 0.228 0.000 1.051 174 K CA 0.973 57.394 56.287 0.223 0.000 0.941 174 K CB -0.760 31.973 32.500 0.389 0.000 0.719 174 K HN 0.552 nan 8.250 nan 0.000 0.440 175 L N 0.752 121.963 121.223 -0.021 0.000 2.083 175 L HA -0.156 4.182 4.340 -0.002 0.000 0.209 175 L C 2.431 179.130 176.870 -0.285 0.000 1.083 175 L CA 0.899 55.485 54.840 -0.425 0.000 0.752 175 L CB -0.459 41.103 42.059 -0.828 0.000 0.899 175 L HN 0.089 nan 8.230 nan 0.000 0.433 176 L N -1.027 120.108 121.223 -0.146 0.000 2.083 176 L HA -0.262 4.076 4.340 -0.002 0.000 0.209 176 L C 2.638 179.502 176.870 -0.011 0.000 1.083 176 L CA 1.307 56.113 54.840 -0.056 0.000 0.752 176 L CB -0.622 41.422 42.059 -0.026 0.000 0.899 176 L HN 0.345 nan 8.230 nan 0.000 0.433 177 H N -1.022 117.979 119.070 -0.115 0.000 2.357 177 H HA -0.200 4.355 4.556 -0.002 0.000 0.301 177 H C 2.033 177.208 175.328 -0.254 0.000 1.082 177 H CA 1.893 57.816 56.048 -0.208 0.000 1.342 177 H CB -0.072 29.493 29.762 -0.329 0.000 1.389 177 H HN 0.229 nan 8.280 nan 0.000 0.511 178 Y N -0.540 119.729 120.300 -0.052 0.000 2.263 178 Y HA -0.080 4.468 4.550 -0.002 0.000 0.292 178 Y C 2.388 178.294 175.900 0.010 0.000 1.130 178 Y CA 0.864 58.916 58.100 -0.081 0.000 1.179 178 Y CB -0.489 37.926 38.460 -0.075 0.000 0.998 178 Y HN 0.280 nan 8.280 nan 0.000 0.532 179 L N 0.762 122.112 121.223 0.211 0.000 2.012 179 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 179 L C 1.902 178.847 176.870 0.124 0.000 1.073 179 L CA 2.127 57.114 54.840 0.246 0.000 0.748 179 L CB -1.139 41.087 42.059 0.279 0.000 0.891 179 L HN 0.190 nan 8.230 nan 0.000 0.431 180 N N -0.484 118.231 118.700 0.024 0.000 2.166 180 N HA -0.245 4.494 4.740 -0.002 0.000 0.186 180 N C 1.949 177.446 175.510 -0.021 0.000 1.019 180 N CA 1.549 54.592 53.050 -0.011 0.000 0.856 180 N CB -0.166 38.289 38.487 -0.054 0.000 0.993 180 N HN 0.407 nan 8.380 nan 0.000 0.426 181 K N 0.108 120.450 120.400 -0.098 0.000 2.026 181 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 181 K C 2.033 178.745 176.600 0.187 0.000 1.048 181 K CA 1.114 57.394 56.287 -0.012 0.000 0.929 181 K CB -0.287 32.169 32.500 -0.074 0.000 0.713 181 K HN 0.254 nan 8.250 nan 0.000 0.439 182 L N 0.564 121.929 121.223 0.235 0.000 2.012 182 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 182 L C 2.003 179.008 176.870 0.224 0.000 1.073 182 L CA 1.285 56.323 54.840 0.330 0.000 0.748 182 L CB -0.232 42.026 42.059 0.331 0.000 0.891 182 L HN 0.000 nan 8.230 nan 0.000 0.431 183 V N 0.014 120.023 119.914 0.159 0.000 2.332 183 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 183 V C 1.797 177.946 176.094 0.093 0.000 1.055 183 V CA 2.134 64.506 62.300 0.120 0.000 1.038 183 V CB -0.716 31.162 31.823 0.092 0.000 0.651 183 V HN 0.514 nan 8.190 nan 0.000 0.450 184 D N 0.066 120.513 120.400 0.077 0.000 2.363 184 D HA 0.163 4.801 4.640 -0.002 0.000 0.226 184 D C 0.781 177.104 176.300 0.038 0.000 1.020 184 D CA 0.629 54.659 54.000 0.050 0.000 0.892 184 D CB -0.134 40.687 40.800 0.035 0.000 0.900 184 D HN 0.476 nan 8.370 nan 0.000 0.531 185 A N 0.702 123.550 122.820 0.047 0.000 2.401 185 A HA 0.465 4.784 4.320 -0.002 0.000 0.259 185 A C 0.870 178.411 177.584 -0.072 0.000 1.103 185 A CA -0.257 51.756 52.037 -0.041 0.000 0.789 185 A CB 0.313 19.244 19.000 -0.114 0.000 1.035 185 A HN 0.159 nan 8.150 nan 0.000 0.491 186 T N -1.066 113.423 114.554 -0.108 0.000 2.938 186 T HA 0.424 4.773 4.350 -0.002 0.000 0.285 186 T C 0.920 175.547 174.700 -0.121 0.000 1.028 186 T CA 0.015 62.066 62.100 -0.083 0.000 1.005 186 T CB 1.239 70.076 68.868 -0.051 0.000 1.157 186 T HN 0.698 nan 8.240 nan 0.000 0.550 187 E N 0.450 120.602 120.200 -0.081 0.000 2.070 187 E HA -0.267 4.081 4.350 -0.002 0.000 0.197 187 E C 1.970 178.511 176.600 -0.098 0.000 1.004 187 E CA 1.648 57.998 56.400 -0.082 0.000 0.805 187 E CB -0.093 29.579 29.700 -0.046 0.000 0.744 187 E HN 0.711 nan 8.360 nan 0.000 0.451 188 K N 0.547 120.900 120.400 -0.078 0.000 2.026 188 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 188 K C 2.183 178.724 176.600 -0.098 0.000 1.048 188 K CA 1.650 57.895 56.287 -0.071 0.000 0.929 188 K CB 0.030 32.502 32.500 -0.046 0.000 0.713 188 K HN -0.039 nan 8.250 nan 0.000 0.439 189 K N 0.318 120.647 120.400 -0.118 0.000 2.103 189 K HA -0.117 4.201 4.320 -0.002 0.000 0.207 189 K C 2.095 178.544 176.600 -0.251 0.000 1.048 189 K CA 1.618 57.821 56.287 -0.140 0.000 0.930 189 K CB -0.094 32.329 32.500 -0.129 0.000 0.716 189 K HN 0.207 nan 8.250 nan 0.000 0.444 190 I N 1.121 121.467 120.570 -0.374 0.000 2.193 190 I HA -0.264 3.904 4.170 -0.002 0.000 0.240 190 I C 2.024 177.979 176.117 -0.269 0.000 1.084 190 I CA 0.948 61.927 61.300 -0.534 0.000 1.365 190 I CB -0.304 37.376 38.000 -0.533 0.000 1.064 190 I HN 0.212 nan 8.210 nan 0.000 0.410 191 N N 0.550 119.143 118.700 -0.179 0.000 2.149 191 N HA -0.271 4.467 4.740 -0.002 0.000 0.188 191 N C 1.886 177.335 175.510 -0.102 0.000 1.019 191 N CA 1.442 54.422 53.050 -0.115 0.000 0.857 191 N CB -0.195 38.243 38.487 -0.081 0.000 0.997 191 N HN 0.336 nan 8.380 nan 0.000 0.426 192 Q N 1.254 120.996 119.800 -0.098 0.000 2.084 192 Q HA -0.001 4.338 4.340 -0.002 0.000 0.202 192 Q C 1.851 177.801 176.000 -0.083 0.000 0.978 192 Q CA 1.767 57.529 55.803 -0.068 0.000 0.844 192 Q CB -0.398 28.314 28.738 -0.044 0.000 0.898 192 Q HN 0.328 nan 8.270 nan 0.000 0.426 193 A N 0.033 122.774 122.820 -0.131 0.000 1.873 193 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 193 A C 2.071 179.406 177.584 -0.416 0.000 1.186 193 A CA 1.519 53.407 52.037 -0.248 0.000 0.616 193 A CB -0.688 18.194 19.000 -0.198 0.000 0.823 193 A HN 0.441 nan 8.150 nan 0.000 0.442 194 L N -1.365 119.673 121.223 -0.309 0.000 2.270 194 L HA 0.063 4.401 4.340 -0.002 0.000 0.210 194 L C 2.012 178.821 176.870 -0.102 0.000 1.104 194 L CA 0.607 55.314 54.840 -0.222 0.000 0.804 194 L CB -0.218 41.769 42.059 -0.122 0.000 0.937 194 L HN 0.313 nan 8.230 nan 0.000 0.450 195 L N -1.610 119.564 121.223 -0.082 0.000 2.672 195 L HA 0.317 4.656 4.340 -0.002 0.000 0.236 195 L C 1.525 178.381 176.870 -0.024 0.000 1.092 195 L CA 0.333 55.150 54.840 -0.039 0.000 0.887 195 L CB 0.102 42.140 42.059 -0.035 0.000 1.168 195 L HN 0.350 nan 8.230 nan 0.000 0.502 196 G N 1.314 110.096 108.800 -0.029 0.000 2.611 196 G HA2 -0.464 3.494 3.960 -0.002 0.000 0.301 196 G HA3 -0.464 3.494 3.960 -0.002 0.000 0.301 196 G C 0.991 175.889 174.900 -0.003 0.000 1.233 196 G CA 0.595 45.691 45.100 -0.006 0.000 0.993 196 G HN 0.341 nan 8.290 nan 0.000 0.553 197 A N -0.791 122.032 122.820 0.006 0.000 2.125 197 A HA 0.289 4.608 4.320 -0.002 0.000 0.219 197 A C 2.445 180.029 177.584 0.001 0.000 1.156 197 A CA 2.624 54.664 52.037 0.005 0.000 0.671 197 A CB -0.386 18.620 19.000 0.010 0.000 0.794 197 A HN 1.301 nan 8.150 nan 0.000 0.459 198 S N -0.420 115.279 115.700 -0.002 0.000 2.575 198 S HA 0.119 4.587 4.470 -0.002 0.000 0.215 198 S C 0.915 175.509 174.600 -0.009 0.000 0.966 198 S CA 0.229 58.427 58.200 -0.004 0.000 0.911 198 S CB -0.140 63.059 63.200 -0.002 0.000 0.780 198 S HN 0.517 nan 8.310 nan 0.000 0.514 199 S N 3.023 118.714 115.700 -0.015 0.000 2.562 199 S HA 0.241 4.709 4.470 -0.002 0.000 0.281 199 S C -2.404 172.186 174.600 -0.016 0.000 1.333 199 S CA -1.192 56.995 58.200 -0.021 0.000 1.052 199 S CB 0.157 63.339 63.200 -0.030 0.000 0.884 199 S HN 0.045 nan 8.310 nan 0.000 0.506 200 P HA 0.233 nan 4.420 nan 0.000 0.272 200 P C -0.495 176.797 177.300 -0.014 0.000 1.230 200 P CA -0.302 62.790 63.100 -0.014 0.000 0.788 200 P CB 0.442 32.133 31.700 -0.014 0.000 0.949 201 K N 1.179 121.573 120.400 -0.011 0.000 2.090 201 K HA 0.217 4.536 4.320 -0.002 0.000 0.250 201 K C 0.281 176.874 176.600 -0.010 0.000 1.004 201 K CA -0.373 55.908 56.287 -0.010 0.000 0.919 201 K CB 0.252 32.748 32.500 -0.006 0.000 1.045 201 K HN 0.434 nan 8.250 nan 0.000 0.471 202 N N -0.568 118.126 118.700 -0.010 0.000 2.925 202 N HA -0.177 4.562 4.740 -0.002 0.000 0.244 202 N C -0.787 174.716 175.510 -0.011 0.000 1.000 202 N CA 0.094 53.139 53.050 -0.009 0.000 0.895 202 N CB -1.255 37.228 38.487 -0.007 0.000 1.119 202 N HN 0.357 nan 8.380 nan 0.000 0.569 203 L N 0.770 121.984 121.223 -0.016 0.000 2.464 203 L HA 0.137 4.476 4.340 -0.002 0.000 0.264 203 L C 0.891 177.749 176.870 -0.020 0.000 1.199 203 L CA -0.032 54.796 54.840 -0.020 0.000 0.818 203 L CB 0.258 42.299 42.059 -0.029 0.000 1.102 203 L HN 0.139 nan 8.230 nan 0.000 0.473 204 D N 0.292 120.681 120.400 -0.019 0.000 2.450 204 D HA -0.055 4.584 4.640 -0.002 0.000 0.247 204 D C -0.053 176.233 176.300 -0.022 0.000 1.162 204 D CA 0.219 54.209 54.000 -0.017 0.000 0.879 204 D CB 0.606 41.398 40.800 -0.012 0.000 1.163 204 D HN 0.393 nan 8.370 nan 0.000 0.472 205 D N 2.311 122.701 120.400 -0.017 0.000 2.559 205 D HA 0.151 4.790 4.640 -0.002 0.000 0.234 205 D C 0.154 176.447 176.300 -0.011 0.000 1.226 205 D CA -0.006 53.983 54.000 -0.018 0.000 0.830 205 D CB 0.327 41.118 40.800 -0.015 0.000 1.028 205 D HN 0.283 nan 8.370 nan 0.000 0.492 206 K N -1.319 119.076 120.400 -0.008 0.000 2.412 206 K HA 0.245 4.564 4.320 -0.002 0.000 0.201 206 K C 0.353 176.954 176.600 0.003 0.000 1.275 206 K CA 0.146 56.432 56.287 -0.001 0.000 0.910 206 K CB 0.727 33.227 32.500 0.000 0.000 1.346 206 K HN -0.150 nan 8.250 nan 0.000 0.490 207 V N 3.602 123.518 119.914 0.003 0.000 2.530 207 V HA 0.141 4.259 4.120 -0.002 0.000 0.282 207 V C -0.217 175.886 176.094 0.014 0.000 1.048 207 V CA -0.579 61.728 62.300 0.011 0.000 0.997 207 V CB 1.019 32.850 31.823 0.014 0.000 0.987 207 V HN 0.153 nan 8.190 nan 0.000 0.477 208 K N 4.523 124.939 120.400 0.027 0.000 2.276 208 K HA 0.274 4.592 4.320 -0.002 0.000 0.285 208 K C 0.386 177.027 176.600 0.068 0.000 1.062 208 K CA -0.614 55.697 56.287 0.039 0.000 0.918 208 K CB 1.212 33.742 32.500 0.049 0.000 1.055 208 K HN 0.360 nan 8.250 nan 0.000 0.477 209 L N 2.292 123.554 121.223 0.064 0.000 2.187 209 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 209 L C 2.354 179.371 176.870 0.244 0.000 1.100 209 L CA 1.695 56.604 54.840 0.115 0.000 0.765 209 L CB -0.805 41.278 42.059 0.040 0.000 0.904 209 L HN 0.748 nan 8.230 nan 0.000 0.437 210 S N -1.419 114.404 115.700 0.205 0.000 2.440 210 S HA -0.244 4.225 4.470 -0.002 0.000 0.238 210 S C 1.863 176.669 174.600 0.343 0.000 1.010 210 S CA 0.993 59.375 58.200 0.303 0.000 0.972 210 S CB -0.396 62.918 63.200 0.190 0.000 0.774 210 S HN 0.425 nan 8.310 nan 0.000 0.501 211 E N 3.100 123.421 120.200 0.201 0.000 2.095 211 E HA -0.147 4.202 4.350 -0.002 0.000 0.212 211 E C -0.844 175.770 176.600 0.023 0.000 1.044 211 E CA 2.248 58.705 56.400 0.095 0.000 0.857 211 E CB -1.017 28.715 29.700 0.053 0.000 0.764 211 E HN 0.584 nan 8.360 nan 0.000 0.462 212 P HA 0.018 nan 4.420 nan 0.000 0.255 212 P C -0.172 176.815 177.300 -0.523 0.000 1.301 212 P CA 0.578 63.485 63.100 -0.323 0.000 0.817 212 P CB -0.147 31.296 31.700 -0.428 0.000 1.259 213 F N -1.833 118.121 119.950 0.008 0.000 2.661 213 F HA 0.286 4.812 4.527 -0.002 0.000 0.306 213 F C 2.132 177.913 175.800 -0.032 0.000 1.094 213 F CA -0.092 57.905 58.000 -0.004 0.000 1.254 213 F CB -0.105 38.940 39.000 0.075 0.000 1.040 213 F HN -0.245 nan 8.300 nan 0.000 0.562 214 M N -0.431 119.223 119.600 0.091 0.000 2.248 214 M HA 0.092 4.571 4.480 -0.002 0.000 0.265 214 M C 0.385 176.692 176.300 0.012 0.000 1.079 214 M CA 1.350 56.684 55.300 0.057 0.000 1.150 214 M CB -0.356 32.272 32.600 0.047 0.000 1.366 214 M HN -0.109 nan 8.290 nan 0.000 0.433 215 E N 0.286 120.472 120.200 -0.023 0.000 2.343 215 E HA 0.468 4.817 4.350 -0.002 0.000 0.270 215 E C -0.879 175.675 176.600 -0.078 0.000 0.895 215 E CA -0.610 55.768 56.400 -0.037 0.000 0.767 215 E CB 2.227 31.905 29.700 -0.037 0.000 1.248 215 E HN 0.157 nan 8.360 nan 0.000 0.440 216 L N 1.136 122.324 121.223 -0.058 0.000 2.456 216 L HA 0.129 4.468 4.340 -0.002 0.000 0.272 216 L C 0.794 177.588 176.870 -0.126 0.000 1.189 216 L CA -0.424 54.365 54.840 -0.086 0.000 0.846 216 L CB 0.619 42.706 42.059 0.047 0.000 1.111 216 L HN 0.248 nan 8.230 nan 0.000 0.475 217 V N 2.772 122.516 119.914 -0.284 0.000 2.811 217 V HA -0.005 4.113 4.120 -0.002 0.000 0.302 217 V C 0.320 176.391 176.094 -0.039 0.000 1.063 217 V CA -0.330 61.820 62.300 -0.249 0.000 1.088 217 V CB 1.377 32.909 31.823 -0.485 0.000 0.982 217 V HN 0.732 nan 8.190 nan 0.000 0.485 218 D N 4.544 124.923 120.400 -0.034 0.000 2.493 218 D HA 0.037 4.676 4.640 -0.002 0.000 0.240 218 D C 1.036 177.368 176.300 0.054 0.000 1.142 218 D CA 0.459 54.458 54.000 -0.002 0.000 0.872 218 D CB 0.977 41.765 40.800 -0.019 0.000 1.173 218 D HN 0.595 nan 8.370 nan 0.000 0.467 219 K N 2.359 122.749 120.400 -0.016 0.000 2.148 219 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 219 K C 0.862 177.474 176.600 0.019 0.000 1.050 219 K CA 0.914 57.166 56.287 -0.057 0.000 0.942 219 K CB 0.232 32.543 32.500 -0.316 0.000 0.724 219 K HN 0.540 nan 8.250 nan 0.000 0.446 220 D N 0.259 120.657 120.400 -0.003 0.000 2.249 220 D HA -0.127 4.512 4.640 -0.002 0.000 0.205 220 D C 1.754 178.071 176.300 0.029 0.000 0.962 220 D CA 0.721 54.727 54.000 0.010 0.000 0.860 220 D CB 0.201 40.997 40.800 -0.006 0.000 0.955 220 D HN 0.401 nan 8.370 nan 0.000 0.505 221 E N 0.124 120.341 120.200 0.028 0.000 2.112 221 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 221 E C 0.387 177.020 176.600 0.054 0.000 0.979 221 E CA 0.458 56.875 56.400 0.029 0.000 0.814 221 E CB 0.325 30.030 29.700 0.008 0.000 0.762 221 E HN -0.010 nan 8.360 nan 0.000 0.460 222 L N 1.355 122.627 121.223 0.082 0.000 2.502 222 L HA 0.319 4.658 4.340 -0.002 0.000 0.249 222 L C -2.324 174.677 176.870 0.219 0.000 1.446 222 L CA -1.792 53.124 54.840 0.126 0.000 0.887 222 L CB 1.745 43.842 42.059 0.063 0.000 1.126 222 L HN -0.101 nan 8.230 nan 0.000 0.509 223 P HA -0.193 nan 4.420 nan 0.000 0.218 223 P C 0.957 178.436 177.300 0.298 0.000 1.149 223 P CA 1.213 64.457 63.100 0.241 0.000 0.817 223 P CB 0.192 31.981 31.700 0.147 0.000 0.785 224 E N -0.577 119.797 120.200 0.290 0.000 2.268 224 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 224 E C 1.930 178.742 176.600 0.353 0.000 0.995 224 E CA 0.616 57.230 56.400 0.355 0.000 0.836 224 E CB -1.209 28.744 29.700 0.422 0.000 0.763 224 E HN 0.221 nan 8.360 nan 0.000 0.491 225 Y N 1.131 121.489 120.300 0.098 0.000 2.151 225 Y HA -0.289 4.259 4.550 -0.002 0.000 0.284 225 Y C 1.437 177.107 175.900 -0.383 0.000 1.166 225 Y CA 2.062 59.937 58.100 -0.375 0.000 1.163 225 Y CB -0.358 37.594 38.460 -0.846 0.000 0.974 225 Y HN -0.009 nan 8.280 nan 0.000 0.511 226 Y N -0.116 120.217 120.300 0.055 0.000 2.546 226 Y HA 0.000 4.549 4.550 -0.002 0.000 0.287 226 Y C 2.067 177.945 175.900 -0.036 0.000 1.158 226 Y CA 0.765 58.862 58.100 -0.005 0.000 1.307 226 Y CB -0.147 38.362 38.460 0.082 0.000 1.036 226 Y HN 0.217 nan 8.280 nan 0.000 0.532 227 E N -0.337 119.923 120.200 0.100 0.000 2.158 227 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 227 E C 1.532 178.031 176.600 -0.170 0.000 0.982 227 E CA 0.809 57.253 56.400 0.073 0.000 0.823 227 E CB 0.120 29.934 29.700 0.191 0.000 0.766 227 E HN 0.374 nan 8.360 nan 0.000 0.468 228 I N 0.396 120.764 120.570 -0.337 0.000 2.628 228 I HA -0.012 4.157 4.170 -0.002 0.000 0.255 228 I C 0.866 176.548 176.117 -0.725 0.000 1.119 228 I CA 0.579 61.580 61.300 -0.499 0.000 1.448 228 I CB 0.176 37.956 38.000 -0.367 0.000 1.133 228 I HN -0.187 nan 8.210 nan 0.000 0.438 229 V N 3.011 122.486 119.914 -0.732 0.000 2.334 229 V HA 0.137 4.256 4.120 -0.002 0.000 0.267 229 V C 1.295 177.097 176.094 -0.485 0.000 1.040 229 V CA -0.337 61.565 62.300 -0.664 0.000 0.866 229 V CB 0.547 31.786 31.823 -0.972 0.000 1.019 229 V HN 0.290 nan 8.190 nan 0.000 0.468 230 H N 2.051 121.062 119.070 -0.097 0.000 2.482 230 H HA 0.083 4.638 4.556 -0.002 0.000 0.286 230 H C 0.875 176.242 175.328 0.065 0.000 1.017 230 H CA 0.820 56.874 56.048 0.010 0.000 1.322 230 H CB 0.558 30.345 29.762 0.041 0.000 1.426 230 H HN 0.612 nan 8.280 nan 0.000 0.546 231 S N 2.024 117.796 115.700 0.119 0.000 2.269 231 S HA 0.334 4.802 4.470 -0.002 0.000 0.194 231 S C -2.851 171.792 174.600 0.072 0.000 1.547 231 S CA -1.524 56.753 58.200 0.129 0.000 1.186 231 S CB 1.619 64.922 63.200 0.172 0.000 1.069 231 S HN -0.034 nan 8.310 nan 0.000 0.473 232 P HA 0.392 nan 4.420 nan 0.000 0.265 232 P C -0.565 176.787 177.300 0.087 0.000 1.193 232 P CA -0.153 63.008 63.100 0.101 0.000 0.765 232 P CB 0.342 32.184 31.700 0.236 0.000 0.823 233 M N 2.852 122.481 119.600 0.048 0.000 2.413 233 M HA 0.691 5.170 4.480 -0.002 0.000 0.287 233 M C -1.854 174.430 176.300 -0.026 0.000 1.186 233 M CA -0.898 54.405 55.300 0.004 0.000 0.927 233 M CB 1.830 34.406 32.600 -0.041 0.000 1.715 233 M HN 0.414 nan 8.290 nan 0.000 0.478 234 A N 3.739 126.541 122.820 -0.029 0.000 2.532 234 A HA 0.761 5.079 4.320 -0.002 0.000 0.290 234 A C -0.102 177.455 177.584 -0.046 0.000 1.143 234 A CA -0.694 51.322 52.037 -0.034 0.000 0.728 234 A CB 1.020 20.014 19.000 -0.011 0.000 1.317 234 A HN 0.962 nan 8.150 nan 0.000 0.414 235 L N 0.763 121.967 121.223 -0.031 0.000 2.141 235 L HA -0.126 4.212 4.340 -0.002 0.000 0.209 235 L C 2.801 179.680 176.870 0.016 0.000 1.094 235 L CA 1.896 56.718 54.840 -0.030 0.000 0.763 235 L CB -0.364 41.700 42.059 0.008 0.000 0.908 235 L HN 0.939 nan 8.230 nan 0.000 0.437 236 S N 0.295 116.008 115.700 0.022 0.000 2.382 236 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 236 S C 1.886 176.502 174.600 0.026 0.000 1.027 236 S CA 0.993 59.209 58.200 0.026 0.000 0.991 236 S CB -0.631 62.579 63.200 0.017 0.000 0.823 236 S HN 0.392 nan 8.310 nan 0.000 0.469 237 I N 1.319 121.901 120.570 0.021 0.000 2.315 237 I HA -0.087 4.082 4.170 -0.002 0.000 0.248 237 I C 2.438 178.585 176.117 0.051 0.000 1.117 237 I CA 0.792 62.106 61.300 0.023 0.000 1.404 237 I CB -0.510 37.502 38.000 0.021 0.000 1.071 237 I HN 0.201 nan 8.210 nan 0.000 0.419 238 V N 1.310 121.270 119.914 0.077 0.000 2.343 238 V HA -0.317 3.802 4.120 -0.002 0.000 0.247 238 V C 2.572 178.818 176.094 0.253 0.000 1.051 238 V CA 2.103 64.522 62.300 0.199 0.000 1.036 238 V CB -0.735 31.135 31.823 0.079 0.000 0.654 238 V HN 0.431 nan 8.190 nan 0.000 0.451 239 K N -0.067 120.426 120.400 0.155 0.000 2.032 239 K HA -0.284 4.035 4.320 -0.002 0.000 0.209 239 K C 2.321 178.959 176.600 0.063 0.000 1.048 239 K CA 2.094 58.454 56.287 0.120 0.000 0.927 239 K CB -0.249 32.298 32.500 0.078 0.000 0.712 239 K HN 0.485 nan 8.250 nan 0.000 0.441 240 Q N 0.161 119.980 119.800 0.031 0.000 2.061 240 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 240 Q C 1.846 177.815 176.000 -0.051 0.000 0.984 240 Q CA 1.948 57.747 55.803 -0.007 0.000 0.846 240 Q CB -0.045 28.687 28.738 -0.011 0.000 0.902 240 Q HN 0.385 nan 8.270 nan 0.000 0.421 241 N N 0.369 119.014 118.700 -0.093 0.000 2.043 241 N HA -0.178 4.561 4.740 -0.002 0.000 0.193 241 N C 1.703 177.015 175.510 -0.331 0.000 1.037 241 N CA 0.926 53.790 53.050 -0.310 0.000 0.851 241 N CB -0.552 37.592 38.487 -0.573 0.000 1.027 241 N HN 0.173 nan 8.380 nan 0.000 0.422 242 L N 2.028 123.202 121.223 -0.083 0.000 1.990 242 L HA -0.179 4.160 4.340 -0.002 0.000 0.213 242 L C 1.994 178.859 176.870 -0.008 0.000 1.072 242 L CA 1.782 56.672 54.840 0.082 0.000 0.755 242 L CB -0.771 41.401 42.059 0.187 0.000 0.889 242 L HN 0.221 nan 8.230 nan 0.000 0.432 243 E N -0.531 119.662 120.200 -0.012 0.000 2.058 243 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 243 E C 2.159 178.741 176.600 -0.030 0.000 0.997 243 E CA 1.860 58.250 56.400 -0.017 0.000 0.801 243 E CB -0.338 29.356 29.700 -0.010 0.000 0.746 243 E HN 0.762 nan 8.360 nan 0.000 0.450 244 I N -3.195 117.344 120.570 -0.052 0.000 2.928 244 I HA 0.155 4.324 4.170 -0.002 0.000 0.266 244 I C 1.180 177.265 176.117 -0.055 0.000 1.234 244 I CA 0.945 62.215 61.300 -0.052 0.000 1.483 244 I CB -0.040 37.925 38.000 -0.058 0.000 1.097 244 I HN 0.164 nan 8.210 nan 0.000 0.455 245 G N 2.489 111.247 108.800 -0.070 0.000 2.164 245 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.212 245 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.212 245 G C 0.550 175.408 174.900 -0.071 0.000 1.031 245 G CA 0.455 45.528 45.100 -0.045 0.000 0.730 245 G HN 0.661 nan 8.290 nan 0.000 0.501 246 Q N -0.884 118.805 119.800 -0.185 0.000 2.389 246 Q HA 0.209 4.548 4.340 -0.002 0.000 0.204 246 Q C 0.268 176.165 176.000 -0.171 0.000 0.944 246 Q CA 0.531 56.201 55.803 -0.221 0.000 0.908 246 Q CB 0.082 28.633 28.738 -0.312 0.000 1.002 246 Q HN 0.542 nan 8.270 nan 0.000 0.493 247 Y N 0.897 121.231 120.300 0.056 0.000 2.367 247 Y HA 0.256 4.804 4.550 -0.002 0.000 0.342 247 Y C 1.092 177.033 175.900 0.069 0.000 0.979 247 Y CA -0.935 57.210 58.100 0.075 0.000 1.161 247 Y CB 1.472 39.999 38.460 0.111 0.000 1.155 247 Y HN 0.171 nan 8.280 nan 0.000 0.503 248 S N 1.357 117.190 115.700 0.222 0.000 2.458 248 S HA 0.193 4.662 4.470 -0.002 0.000 0.223 248 S C 0.297 174.999 174.600 0.170 0.000 1.019 248 S CA 0.069 58.363 58.200 0.157 0.000 0.937 248 S CB 0.213 63.483 63.200 0.117 0.000 0.788 248 S HN 0.492 nan 8.310 nan 0.000 0.511 249 K N 0.078 120.594 120.400 0.193 0.000 2.375 249 K HA 0.540 4.859 4.320 -0.002 0.000 0.249 249 K C 0.361 177.081 176.600 0.200 0.000 0.942 249 K CA -0.623 55.785 56.287 0.203 0.000 0.806 249 K CB 1.783 34.400 32.500 0.196 0.000 1.227 249 K HN -0.074 nan 8.250 nan 0.000 0.430 250 I N 0.915 121.617 120.570 0.219 0.000 2.143 250 I HA -0.371 3.798 4.170 -0.002 0.000 0.245 250 I C 1.443 177.578 176.117 0.029 0.000 1.068 250 I CA 1.887 63.275 61.300 0.146 0.000 1.326 250 I CB -0.216 37.914 38.000 0.215 0.000 1.028 250 I HN 0.628 nan 8.210 nan 0.000 0.412 251 Y N 0.843 121.195 120.300 0.086 0.000 2.509 251 Y HA -0.173 4.376 4.550 -0.002 0.000 0.293 251 Y C 2.184 178.037 175.900 -0.077 0.000 1.133 251 Y CA 0.834 58.941 58.100 0.011 0.000 1.283 251 Y CB -0.457 38.007 38.460 0.007 0.000 1.001 251 Y HN 0.229 nan 8.280 nan 0.000 0.555 252 D N -0.265 120.170 120.400 0.059 0.000 2.133 252 D HA -0.243 4.396 4.640 -0.002 0.000 0.195 252 D C 1.953 177.970 176.300 -0.472 0.000 0.997 252 D CA 1.400 55.367 54.000 -0.056 0.000 0.840 252 D CB -0.724 40.162 40.800 0.142 0.000 0.947 252 D HN 0.354 nan 8.370 nan 0.000 0.452 253 F N 1.231 120.767 119.950 -0.690 0.000 2.113 253 F HA -0.050 4.475 4.527 -0.002 0.000 0.297 253 F C 2.202 177.658 175.800 -0.573 0.000 1.103 253 F CA 0.917 58.341 58.000 -0.961 0.000 1.248 253 F CB -0.336 38.349 39.000 -0.526 0.000 0.999 253 F HN -0.161 nan 8.300 nan 0.000 0.475 254 I N 0.161 120.441 120.570 -0.482 0.000 2.163 254 I HA -0.336 3.833 4.170 -0.002 0.000 0.243 254 I C 2.296 178.113 176.117 -0.500 0.000 1.085 254 I CA 0.900 61.946 61.300 -0.422 0.000 1.347 254 I CB -0.503 37.275 38.000 -0.369 0.000 1.044 254 I HN 0.181 nan 8.210 nan 0.000 0.408 255 I N 0.613 120.878 120.570 -0.507 0.000 2.179 255 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 255 I C 2.163 177.847 176.117 -0.721 0.000 1.088 255 I CA 1.673 62.525 61.300 -0.747 0.000 1.357 255 I CB -1.361 36.254 38.000 -0.642 0.000 1.051 255 I HN 0.217 nan 8.210 nan 0.000 0.409 256 D N -0.004 120.049 120.400 -0.579 0.000 2.149 256 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 256 D C 2.330 178.292 176.300 -0.564 0.000 0.990 256 D CA 0.919 54.649 54.000 -0.450 0.000 0.839 256 D CB -0.051 40.562 40.800 -0.311 0.000 0.948 256 D HN 0.130 nan 8.370 nan 0.000 0.460 257 M N -0.201 118.908 119.600 -0.818 0.000 2.086 257 M HA -0.082 4.396 4.480 -0.002 0.000 0.261 257 M C 2.363 178.138 176.300 -0.876 0.000 1.067 257 M CA 0.978 55.652 55.300 -1.044 0.000 1.116 257 M CB -0.958 30.687 32.600 -1.592 0.000 1.348 257 M HN 0.097 nan 8.290 nan 0.000 0.407 258 L N -0.405 120.503 121.223 -0.525 0.000 2.131 258 L HA -0.212 4.126 4.340 -0.002 0.000 0.210 258 L C 2.497 179.365 176.870 -0.003 0.000 1.092 258 L CA 0.479 55.246 54.840 -0.122 0.000 0.759 258 L CB -0.816 41.279 42.059 0.062 0.000 0.903 258 L HN 0.229 nan 8.230 nan 0.000 0.435 259 L N -0.301 120.883 121.223 -0.065 0.000 2.012 259 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 259 L C 2.457 179.245 176.870 -0.137 0.000 1.073 259 L CA 1.631 56.494 54.840 0.039 0.000 0.748 259 L CB -0.463 41.600 42.059 0.007 0.000 0.891 259 L HN -0.093 nan 8.230 nan 0.000 0.431 260 V N -0.230 119.456 119.914 -0.380 0.000 2.231 260 V HA -0.364 3.755 4.120 -0.002 0.000 0.250 260 V C 2.357 178.252 176.094 -0.332 0.000 1.058 260 V CA 2.515 64.547 62.300 -0.446 0.000 1.022 260 V CB -0.830 30.495 31.823 -0.831 0.000 0.640 260 V HN 0.379 nan 8.190 nan 0.000 0.445 261 F N -0.225 119.607 119.950 -0.197 0.000 2.206 261 F HA -0.091 4.434 4.527 -0.002 0.000 0.298 261 F C 2.512 178.127 175.800 -0.310 0.000 1.090 261 F CA 1.412 59.223 58.000 -0.315 0.000 1.323 261 F CB -1.107 37.654 39.000 -0.398 0.000 1.028 261 F HN 0.125 nan 8.300 nan 0.000 0.492 262 Q N 0.892 120.696 119.800 0.006 0.000 2.124 262 Q HA -0.182 4.156 4.340 -0.002 0.000 0.202 262 Q C 1.708 177.714 176.000 0.010 0.000 0.977 262 Q CA 1.953 57.775 55.803 0.032 0.000 0.850 262 Q CB -0.553 28.234 28.738 0.082 0.000 0.901 262 Q HN 0.495 nan 8.270 nan 0.000 0.429 263 N N -0.780 117.921 118.700 0.001 0.000 2.149 263 N HA -0.190 4.548 4.740 -0.002 0.000 0.188 263 N C 1.569 177.129 175.510 0.083 0.000 1.019 263 N CA 0.795 53.846 53.050 0.002 0.000 0.857 263 N CB -0.191 38.291 38.487 -0.007 0.000 0.997 263 N HN 0.352 nan 8.380 nan 0.000 0.426 264 A N 1.007 123.897 122.820 0.116 0.000 1.930 264 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 264 A C 1.620 179.294 177.584 0.151 0.000 1.175 264 A CA 1.236 53.386 52.037 0.189 0.000 0.627 264 A CB -0.553 18.639 19.000 0.319 0.000 0.815 264 A HN 0.311 nan 8.150 nan 0.000 0.443 265 H N -0.325 118.747 119.070 0.004 0.000 2.423 265 H HA 0.028 4.583 4.556 -0.002 0.000 0.297 265 H C 1.986 177.400 175.328 0.145 0.000 1.075 265 H CA 1.354 57.326 56.048 -0.127 0.000 1.342 265 H CB -0.267 29.345 29.762 -0.250 0.000 1.395 265 H HN 0.523 nan 8.280 nan 0.000 0.530 266 I N -0.658 120.023 120.570 0.186 0.000 2.233 266 I HA -0.221 3.947 4.170 -0.002 0.000 0.243 266 I C 2.221 178.371 176.117 0.055 0.000 1.093 266 I CA 0.902 62.244 61.300 0.070 0.000 1.380 266 I CB -0.209 37.772 38.000 -0.032 0.000 1.067 266 I HN 0.031 nan 8.210 nan 0.000 0.413 267 F N 1.245 121.173 119.950 -0.037 0.000 2.234 267 F HA 0.080 4.605 4.527 -0.002 0.000 0.296 267 F C 1.179 177.031 175.800 0.086 0.000 1.089 267 F CA 0.702 58.673 58.000 -0.048 0.000 1.343 267 F CB 0.065 39.040 39.000 -0.041 0.000 1.040 267 F HN -0.022 nan 8.300 nan 0.000 0.498 268 N N 1.096 119.938 118.700 0.237 0.000 2.456 268 N HA 0.061 4.800 4.740 -0.002 0.000 0.296 268 N C -1.312 174.353 175.510 0.259 0.000 1.102 268 N CA -0.412 52.776 53.050 0.231 0.000 0.924 268 N CB 1.139 39.863 38.487 0.396 0.000 1.186 268 N HN 0.088 nan 8.380 nan 0.000 0.492 269 D N 0.958 121.425 120.400 0.112 0.000 2.424 269 D HA 0.089 4.728 4.640 -0.002 0.000 0.244 269 D C -1.477 174.697 176.300 -0.209 0.000 1.134 269 D CA -1.277 52.734 54.000 0.019 0.000 0.881 269 D CB 1.099 41.885 40.800 -0.025 0.000 1.191 269 D HN 0.212 nan 8.370 nan 0.000 0.445 270 P HA -0.177 nan 4.420 nan 0.000 0.219 270 P C 0.772 177.711 177.300 -0.601 0.000 1.144 270 P CA 1.085 63.404 63.100 -1.302 0.000 0.806 270 P CB 0.047 31.230 31.700 -0.863 0.000 0.771 271 S N -2.175 113.347 115.700 -0.297 0.000 2.558 271 S HA 0.269 4.738 4.470 -0.002 0.000 0.217 271 S C 1.058 175.635 174.600 -0.040 0.000 0.975 271 S CA -0.133 57.984 58.200 -0.139 0.000 0.912 271 S CB -0.678 62.456 63.200 -0.111 0.000 0.776 271 S HN 0.093 nan 8.310 nan 0.000 0.526 272 A N 1.918 124.740 122.820 0.004 0.000 2.462 272 A HA 0.475 4.794 4.320 -0.002 0.000 0.243 272 A C 1.210 178.880 177.584 0.143 0.000 1.076 272 A CA -0.461 51.629 52.037 0.088 0.000 0.773 272 A CB -0.080 19.005 19.000 0.141 0.000 1.010 272 A HN 0.489 nan 8.150 nan 0.000 0.493 273 L N 2.279 123.571 121.223 0.114 0.000 2.043 273 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 273 L C 2.240 179.217 176.870 0.179 0.000 1.075 273 L CA 2.203 57.118 54.840 0.124 0.000 0.752 273 L CB -0.231 41.878 42.059 0.084 0.000 0.891 273 L HN 0.946 nan 8.230 nan 0.000 0.432 274 I N -1.510 119.170 120.570 0.183 0.000 2.361 274 I HA -0.376 3.792 4.170 -0.002 0.000 0.251 274 I C 2.359 178.681 176.117 0.343 0.000 1.133 274 I CA 1.295 62.723 61.300 0.213 0.000 1.413 274 I CB -0.110 37.951 38.000 0.101 0.000 1.073 274 I HN 0.271 nan 8.210 nan 0.000 0.424 275 Y N 1.534 121.967 120.300 0.222 0.000 2.224 275 Y HA -0.303 4.246 4.550 -0.002 0.000 0.289 275 Y C 2.271 178.341 175.900 0.283 0.000 1.146 275 Y CA 1.741 60.017 58.100 0.293 0.000 1.182 275 Y CB 0.021 38.627 38.460 0.243 0.000 0.983 275 Y HN 0.039 nan 8.280 nan 0.000 0.524 276 K N 0.341 120.992 120.400 0.419 0.000 2.057 276 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 276 K C 1.593 178.295 176.600 0.170 0.000 1.050 276 K CA 1.610 58.063 56.287 0.278 0.000 0.935 276 K CB -0.367 32.244 32.500 0.185 0.000 0.715 276 K HN 0.253 nan 8.250 nan 0.000 0.439 277 D N 0.447 120.951 120.400 0.173 0.000 2.149 277 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 277 D C 1.760 178.039 176.300 -0.034 0.000 0.990 277 D CA 1.514 55.587 54.000 0.121 0.000 0.839 277 D CB -0.276 40.679 40.800 0.258 0.000 0.948 277 D HN 0.221 nan 8.370 nan 0.000 0.460 278 A N 0.208 123.033 122.820 0.008 0.000 1.877 278 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 278 A C 2.373 179.764 177.584 -0.321 0.000 1.186 278 A CA 2.229 54.063 52.037 -0.339 0.000 0.620 278 A CB -0.947 17.823 19.000 -0.382 0.000 0.822 278 A HN 0.238 nan 8.150 nan 0.000 0.443 279 T N -0.104 114.461 114.554 0.018 0.000 2.684 279 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 279 T C 2.028 176.701 174.700 -0.046 0.000 1.036 279 T CA 2.000 64.157 62.100 0.097 0.000 1.148 279 T CB -0.709 68.240 68.868 0.134 0.000 0.863 279 T HN 0.555 nan 8.240 nan 0.000 0.436 280 T N 2.511 117.026 114.554 -0.064 0.000 2.652 280 T HA -0.025 4.323 4.350 -0.002 0.000 0.267 280 T C 2.003 176.612 174.700 -0.152 0.000 1.039 280 T CA 1.064 63.117 62.100 -0.079 0.000 1.153 280 T CB -0.570 68.260 68.868 -0.062 0.000 0.863 280 T HN 0.237 nan 8.240 nan 0.000 0.428 281 L N 0.645 121.651 121.223 -0.362 0.000 2.083 281 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 281 L C 2.921 179.380 176.870 -0.684 0.000 1.083 281 L CA 1.157 55.629 54.840 -0.613 0.000 0.752 281 L CB -1.056 40.293 42.059 -1.184 0.000 0.899 281 L HN 0.310 nan 8.230 nan 0.000 0.433 282 T N -0.378 113.791 114.554 -0.641 0.000 2.652 282 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 282 T C 1.697 176.411 174.700 0.023 0.000 1.039 282 T CA 1.630 63.606 62.100 -0.206 0.000 1.153 282 T CB -0.298 68.557 68.868 -0.022 0.000 0.863 282 T HN 0.323 nan 8.240 nan 0.000 0.428 283 N N 0.496 119.208 118.700 0.020 0.000 2.084 283 N HA -0.099 4.639 4.740 -0.002 0.000 0.190 283 N C 1.619 177.223 175.510 0.157 0.000 1.030 283 N CA 1.101 54.204 53.050 0.088 0.000 0.849 283 N CB -0.697 37.831 38.487 0.069 0.000 1.012 283 N HN 0.401 nan 8.380 nan 0.000 0.423 284 Y N 0.959 121.262 120.300 0.005 0.000 2.128 284 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 284 Y C 2.294 178.293 175.900 0.165 0.000 1.154 284 Y CA 1.100 59.239 58.100 0.066 0.000 1.149 284 Y CB -0.865 37.597 38.460 0.004 0.000 0.976 284 Y HN 0.003 nan 8.280 nan 0.000 0.505 285 F N 1.020 120.918 119.950 -0.086 0.000 2.126 285 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 285 F C 1.901 177.641 175.800 -0.100 0.000 1.096 285 F CA 2.377 60.304 58.000 -0.122 0.000 1.255 285 F CB -0.814 38.178 39.000 -0.012 0.000 0.997 285 F HN 0.114 nan 8.300 nan 0.000 0.479 286 N N -1.497 117.163 118.700 -0.066 0.000 2.244 286 N HA -0.216 4.523 4.740 -0.002 0.000 0.183 286 N C 1.705 177.130 175.510 -0.142 0.000 1.016 286 N CA 1.122 54.091 53.050 -0.135 0.000 0.866 286 N CB -0.500 38.013 38.487 0.043 0.000 0.980 286 N HN 0.428 nan 8.380 nan 0.000 0.430 287 Y N 1.774 121.975 120.300 -0.164 0.000 2.070 287 Y HA -0.216 4.333 4.550 -0.002 0.000 0.280 287 Y C 1.848 177.598 175.900 -0.251 0.000 1.148 287 Y CA 1.505 59.514 58.100 -0.151 0.000 1.125 287 Y CB -0.492 37.921 38.460 -0.077 0.000 0.975 287 Y HN 0.000 nan 8.280 nan 0.000 0.492 288 L N -0.382 120.543 121.223 -0.496 0.000 2.013 288 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 288 L C 2.447 178.928 176.870 -0.649 0.000 1.073 288 L CA 1.349 55.839 54.840 -0.583 0.000 0.753 288 L CB -0.699 41.091 42.059 -0.450 0.000 0.890 288 L HN 0.335 nan 8.230 nan 0.000 0.432 289 I N -0.571 119.618 120.570 -0.636 0.000 2.142 289 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 289 I C 2.664 178.691 176.117 -0.151 0.000 1.078 289 I CA 1.504 62.519 61.300 -0.475 0.000 1.343 289 I CB -1.154 36.504 38.000 -0.570 0.000 1.046 289 I HN 0.403 nan 8.210 nan 0.000 0.405 290 Q N 0.617 120.325 119.800 -0.153 0.000 2.137 290 Q HA -0.085 4.254 4.340 -0.002 0.000 0.198 290 Q C 2.042 177.970 176.000 -0.120 0.000 0.960 290 Q CA 1.108 56.892 55.803 -0.032 0.000 0.847 290 Q CB -0.057 28.655 28.738 -0.043 0.000 0.915 290 Q HN 0.493 nan 8.270 nan 0.000 0.448 291 K N -0.039 120.160 120.400 -0.334 0.000 2.348 291 K HA 0.140 4.459 4.320 -0.002 0.000 0.194 291 K C 1.481 177.886 176.600 -0.324 0.000 1.052 291 K CA 0.365 56.438 56.287 -0.357 0.000 1.004 291 K CB 0.820 32.966 32.500 -0.591 0.000 0.873 291 K HN 0.240 nan 8.250 nan 0.000 0.523 292 E N -0.416 119.542 120.200 -0.403 0.000 2.279 292 E HA 0.056 4.404 4.350 -0.002 0.000 0.199 292 E C 1.592 178.030 176.600 -0.271 0.000 0.893 292 E CA 0.001 56.250 56.400 -0.251 0.000 0.978 292 E CB -0.067 29.543 29.700 -0.151 0.000 0.964 292 E HN 0.026 nan 8.360 nan 0.000 0.486 293 F N 1.216 120.725 119.950 -0.736 0.000 2.060 293 F HA -0.139 4.386 4.527 -0.002 0.000 0.295 293 F C 1.889 177.467 175.800 -0.370 0.000 1.120 293 F CA 1.381 58.922 58.000 -0.765 0.000 1.205 293 F CB -0.264 38.106 39.000 -1.050 0.000 0.986 293 F HN -0.097 nan 8.300 nan 0.000 0.470 294 F N 0.847 120.583 119.950 -0.357 0.000 2.102 294 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 294 F C -0.388 175.257 175.800 -0.259 0.000 1.105 294 F CA 1.409 59.194 58.000 -0.358 0.000 1.239 294 F CB -2.360 36.553 39.000 -0.146 0.000 0.991 294 F HN 0.030 nan 8.300 nan 0.000 0.474 295 P HA -0.206 nan 4.420 nan 0.000 0.216 295 P C 1.518 178.783 177.300 -0.059 0.000 1.150 295 P CA 1.751 64.833 63.100 -0.029 0.000 0.837 295 P CB -0.092 31.588 31.700 -0.034 0.000 0.786 296 E N -0.143 120.001 120.200 -0.093 0.000 2.031 296 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 296 E C 1.949 178.476 176.600 -0.121 0.000 0.994 296 E CA 1.029 57.384 56.400 -0.076 0.000 0.800 296 E CB -0.619 29.073 29.700 -0.013 0.000 0.752 296 E HN 0.111 nan 8.360 nan 0.000 0.447 297 L N 0.716 121.797 121.223 -0.236 0.000 2.042 297 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 297 L C 2.958 179.751 176.870 -0.128 0.000 1.076 297 L CA 1.622 56.325 54.840 -0.229 0.000 0.749 297 L CB -0.541 41.289 42.059 -0.381 0.000 0.893 297 L HN 0.369 nan 8.230 nan 0.000 0.432 298 Q N 0.227 119.982 119.800 -0.075 0.000 2.084 298 Q HA -0.279 4.059 4.340 -0.002 0.000 0.202 298 Q C 1.796 177.771 176.000 -0.042 0.000 0.978 298 Q CA 2.234 58.017 55.803 -0.035 0.000 0.844 298 Q CB -0.001 28.737 28.738 0.001 0.000 0.898 298 Q HN 0.480 nan 8.270 nan 0.000 0.426 299 D N -0.032 120.342 120.400 -0.043 0.000 2.097 299 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 299 D C 1.988 178.263 176.300 -0.042 0.000 0.989 299 D CA 1.261 55.240 54.000 -0.035 0.000 0.827 299 D CB -0.198 40.586 40.800 -0.028 0.000 0.966 299 D HN 0.337 nan 8.370 nan 0.000 0.456 300 L N -0.062 121.128 121.223 -0.056 0.000 2.083 300 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 300 L C 2.317 179.150 176.870 -0.061 0.000 1.083 300 L CA 1.068 55.874 54.840 -0.057 0.000 0.752 300 L CB -0.607 41.412 42.059 -0.066 0.000 0.899 300 L HN 0.155 nan 8.230 nan 0.000 0.433 301 N N 0.318 118.972 118.700 -0.075 0.000 2.142 301 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 301 N C 1.754 177.232 175.510 -0.054 0.000 1.023 301 N CA 1.434 54.436 53.050 -0.080 0.000 0.852 301 N CB 0.080 38.502 38.487 -0.108 0.000 0.998 301 N HN 0.270 nan 8.380 nan 0.000 0.424 302 E N -0.167 120.008 120.200 -0.042 0.000 2.051 302 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 302 E C 1.095 177.679 176.600 -0.027 0.000 0.991 302 E CA 0.680 57.063 56.400 -0.029 0.000 0.799 302 E CB 0.040 29.726 29.700 -0.022 0.000 0.748 302 E HN 0.283 nan 8.360 nan 0.000 0.449 303 R N -0.804 119.678 120.500 -0.028 0.000 3.495 303 R HA -0.008 4.331 4.340 -0.002 0.000 0.243 303 R C 0.969 177.250 176.300 -0.031 0.000 0.964 303 R CA 0.926 57.010 56.100 -0.027 0.000 1.135 303 R CB -0.003 30.280 30.300 -0.029 0.000 0.939 303 R HN 0.217 nan 8.270 nan 0.000 0.467 304 G N -0.483 108.299 108.800 -0.030 0.000 4.547 304 G HA2 0.140 4.099 3.960 -0.002 0.000 0.301 304 G HA3 0.140 4.099 3.960 -0.002 0.000 0.301 304 G C -0.102 174.777 174.900 -0.036 0.000 1.240 304 G CA -0.230 44.851 45.100 -0.033 0.000 0.970 304 G HN 0.472 nan 8.290 nan 0.000 0.574 305 E N -0.065 120.110 120.200 -0.042 0.000 2.498 305 E HA 0.417 4.765 4.350 -0.002 0.000 0.203 305 E C -0.037 176.534 176.600 -0.047 0.000 1.013 305 E CA -0.002 56.374 56.400 -0.040 0.000 0.927 305 E CB 0.774 30.451 29.700 -0.038 0.000 1.012 305 E HN 0.436 nan 8.360 nan 0.000 0.482 306 I N 0.384 120.918 120.570 -0.060 0.000 2.743 306 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 306 I C -1.782 174.281 176.117 -0.090 0.000 1.343 306 I CA -0.898 60.359 61.300 -0.072 0.000 1.038 306 I CB 1.660 39.608 38.000 -0.085 0.000 1.311 306 I HN -0.193 nan 8.210 nan 0.000 0.426 307 N N 7.663 126.314 118.700 -0.080 0.000 2.422 307 N HA 0.508 5.247 4.740 -0.002 0.000 0.264 307 N C -1.316 174.110 175.510 -0.140 0.000 1.063 307 N CA -0.068 52.928 53.050 -0.091 0.000 0.959 307 N CB 1.243 39.697 38.487 -0.055 0.000 1.087 307 N HN 0.406 nan 8.380 nan 0.000 0.483 308 L N 2.835 123.927 121.223 -0.217 0.000 2.316 308 L HA 0.398 4.737 4.340 -0.002 0.000 0.280 308 L C -0.085 176.670 176.870 -0.192 0.000 1.006 308 L CA -0.684 53.896 54.840 -0.434 0.000 0.836 308 L CB 0.868 42.397 42.059 -0.884 0.000 1.221 308 L HN 0.494 nan 8.230 nan 0.000 0.418 309 E N 4.251 124.465 120.200 0.023 0.000 2.256 309 E HA 0.425 4.773 4.350 -0.002 0.000 0.268 309 E C -1.284 175.523 176.600 0.346 0.000 0.877 309 E CA -0.683 55.793 56.400 0.126 0.000 0.757 309 E CB 2.416 32.118 29.700 0.004 0.000 1.183 309 E HN 0.317 nan 8.360 nan 0.000 0.418 310 F N -0.227 119.881 119.950 0.263 0.000 2.509 310 F HA 0.558 5.084 4.527 -0.001 0.000 0.334 310 F C -0.037 175.801 175.800 0.065 0.000 1.060 310 F CA -1.492 56.599 58.000 0.151 0.000 0.997 310 F CB 0.811 39.838 39.000 0.044 0.000 1.271 310 F HN 0.255 nan 8.300 nan 0.000 0.488 311 D N 1.275 121.783 120.400 0.180 0.000 2.374 311 D HA 0.151 4.790 4.640 -0.002 0.000 0.240 311 D C 0.348 176.691 176.300 0.071 0.000 1.229 311 D CA -0.043 53.991 54.000 0.057 0.000 0.895 311 D CB 0.860 41.698 40.800 0.062 0.000 1.046 311 D HN 0.641 nan 8.370 nan 0.000 0.498 312 K N 2.601 122.946 120.400 -0.091 0.000 2.365 312 K HA -0.038 4.281 4.320 -0.002 0.000 0.199 312 K C 0.891 177.554 176.600 0.105 0.000 1.045 312 K CA 0.454 56.727 56.287 -0.024 0.000 0.962 312 K CB 0.055 32.459 32.500 -0.160 0.000 0.759 312 K HN 0.514 nan 8.250 nan 0.000 0.469 313 F N 0.932 120.869 119.950 -0.021 0.000 2.983 313 F HA 0.189 4.715 4.527 -0.001 0.000 0.307 313 F C 1.164 176.994 175.800 0.050 0.000 1.218 313 F CA -0.515 57.492 58.000 0.011 0.000 1.323 313 F CB 0.204 39.210 39.000 0.009 0.000 0.989 313 F HN -0.071 nan 8.300 nan 0.000 0.509 314 E N 1.393 121.505 120.200 -0.147 0.000 2.028 314 E HA -0.056 4.292 4.350 -0.002 0.000 0.190 314 E C 0.805 177.439 176.600 0.057 0.000 0.984 314 E CA 0.595 56.907 56.400 -0.147 0.000 0.800 314 E CB 0.031 29.721 29.700 -0.016 0.000 0.758 314 E HN 0.471 nan 8.360 nan 0.000 0.448 315 F N 0.000 119.938 119.950 -0.020 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 315 F CA 0.000 58.011 58.000 0.019 0.000 1.383 315 F CB 0.000 39.028 39.000 0.047 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574