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 2nwi_1_F DATA FIRST_RESID 2 DATA SEQUENCE NAIHRILMTT DGSITAIIEA VTQKKVEVET LEQKIIRADR ELAELLEIDE DATA SEQUENCE GDEVNYRVVY LRANGEIYAK AISFTPLKRL ENSFREDLMR ADIPIGKIMR DATA SEQUENCE KHNIEARREI RWSRVEEADL ALAKELGIAD RRVISRNYNI IHRGKVLINI DATA SEQUENCE TEFFPMERF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.013 0.000 1.280 2 N CA 0.000 53.101 53.050 0.085 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 3 A N 0.548 123.358 122.820 -0.018 0.000 1.948 3 A HA -0.129 4.188 4.320 -0.006 0.000 0.220 3 A C 1.760 179.308 177.584 -0.059 0.000 1.177 3 A CA 1.907 53.929 52.037 -0.024 0.000 0.636 3 A CB -0.931 18.056 19.000 -0.022 0.000 0.815 3 A HN 0.631 nan 8.150 nan 0.000 0.449 4 I N -0.319 120.179 120.570 -0.121 0.000 2.179 4 I HA -0.244 3.922 4.170 -0.006 0.000 0.242 4 I C 2.204 178.209 176.117 -0.187 0.000 1.088 4 I CA 1.880 63.082 61.300 -0.163 0.000 1.357 4 I CB -2.155 35.755 38.000 -0.151 0.000 1.051 4 I HN 0.498 nan 8.210 nan 0.000 0.409 5 H N 0.640 119.670 119.070 -0.067 0.000 2.319 5 H HA -0.152 4.397 4.556 -0.012 0.000 0.297 5 H C 2.524 177.813 175.328 -0.066 0.000 1.097 5 H CA 1.667 57.669 56.048 -0.076 0.000 1.285 5 H CB -0.084 29.683 29.762 0.008 0.000 1.368 5 H HN 0.275 nan 8.280 nan 0.000 0.495 6 R N 0.166 120.712 120.500 0.076 0.000 2.092 6 R HA -0.071 4.265 4.340 -0.006 0.000 0.231 6 R C 2.368 178.663 176.300 -0.008 0.000 1.119 6 R CA 1.217 57.340 56.100 0.039 0.000 0.970 6 R CB -0.178 30.143 30.300 0.036 0.000 0.864 6 R HN 0.304 nan 8.270 nan 0.000 0.440 7 I N 1.071 121.614 120.570 -0.046 0.000 2.127 7 I HA -0.327 3.839 4.170 -0.006 0.000 0.241 7 I C 2.271 178.326 176.117 -0.103 0.000 1.075 7 I CA 1.447 62.703 61.300 -0.075 0.000 1.334 7 I CB -0.282 37.662 38.000 -0.094 0.000 1.040 7 I HN 0.138 nan 8.210 nan 0.000 0.405 8 L N -0.347 120.774 121.223 -0.170 0.000 2.081 8 L HA -0.273 4.063 4.340 -0.006 0.000 0.212 8 L C 2.603 179.463 176.870 -0.016 0.000 1.080 8 L CA 1.491 56.187 54.840 -0.239 0.000 0.754 8 L CB -0.424 41.337 42.059 -0.497 0.000 0.893 8 L HN 0.335 nan 8.230 nan 0.000 0.433 9 M N -1.137 118.481 119.600 0.029 0.000 2.296 9 M HA -0.112 4.364 4.480 -0.006 0.000 0.265 9 M C 1.853 178.174 176.300 0.035 0.000 1.064 9 M CA 2.007 57.352 55.300 0.075 0.000 1.109 9 M CB -0.410 32.232 32.600 0.070 0.000 1.396 9 M HN 0.404 nan 8.290 nan 0.000 0.430 10 T N -5.127 109.425 114.554 -0.005 0.000 3.003 10 T HA 0.077 4.423 4.350 -0.006 0.000 0.261 10 T C 0.796 175.458 174.700 -0.062 0.000 1.003 10 T CA -0.174 61.910 62.100 -0.027 0.000 0.917 10 T CB -0.154 68.703 68.868 -0.018 0.000 1.084 10 T HN 0.166 nan 8.240 nan 0.000 0.522 11 T N 3.433 117.943 114.554 -0.073 0.000 2.916 11 T HA 0.163 4.509 4.350 -0.006 0.000 0.303 11 T C 0.492 175.104 174.700 -0.147 0.000 1.025 11 T CA 0.098 62.140 62.100 -0.096 0.000 1.142 11 T CB 0.370 69.179 68.868 -0.098 0.000 0.947 11 T HN 0.425 nan 8.240 nan 0.000 0.544 12 D N 2.571 122.887 120.400 -0.139 0.000 2.402 12 D HA 0.243 4.879 4.640 -0.006 0.000 0.216 12 D C 0.900 177.125 176.300 -0.125 0.000 1.128 12 D CA -0.426 53.466 54.000 -0.180 0.000 0.833 12 D CB -0.108 40.605 40.800 -0.144 0.000 0.971 12 D HN 0.573 nan 8.370 nan 0.000 0.503 13 G N -0.306 108.439 108.800 -0.092 0.000 2.613 13 G HA2 0.363 4.319 3.960 -0.006 0.000 0.303 13 G HA3 0.363 4.319 3.960 -0.006 0.000 0.303 13 G C -0.589 174.288 174.900 -0.039 0.000 1.312 13 G CA -0.768 44.299 45.100 -0.055 0.000 1.036 13 G HN 0.101 nan 8.290 nan 0.000 0.513 14 S N -0.396 115.295 115.700 -0.016 0.000 2.509 14 S HA 0.018 4.485 4.470 -0.006 0.000 0.287 14 S C 1.634 176.235 174.600 0.002 0.000 1.248 14 S CA -0.749 57.456 58.200 0.007 0.000 1.089 14 S CB -0.115 63.090 63.200 0.008 0.000 0.900 14 S HN 0.325 nan 8.310 nan 0.000 0.496 15 I N 5.427 126.019 120.570 0.037 0.000 2.315 15 I HA -0.094 4.072 4.170 -0.006 0.000 0.248 15 I C 2.513 178.651 176.117 0.035 0.000 1.117 15 I CA 1.216 62.534 61.300 0.031 0.000 1.404 15 I CB -2.030 36.065 38.000 0.157 0.000 1.071 15 I HN 0.618 nan 8.210 nan 0.000 0.419 16 T N 1.589 116.176 114.554 0.056 0.000 2.635 16 T HA -0.208 4.138 4.350 -0.006 0.000 0.267 16 T C 2.049 176.752 174.700 0.005 0.000 1.040 16 T CA 1.985 64.108 62.100 0.040 0.000 1.156 16 T CB -0.341 68.549 68.868 0.038 0.000 0.863 16 T HN 0.468 nan 8.240 nan 0.000 0.430 17 A N 0.780 123.599 122.820 -0.003 0.000 1.940 17 A HA -0.050 4.266 4.320 -0.006 0.000 0.219 17 A C 2.302 179.870 177.584 -0.027 0.000 1.176 17 A CA 1.323 53.350 52.037 -0.017 0.000 0.631 17 A CB -0.809 18.182 19.000 -0.016 0.000 0.814 17 A HN 0.554 nan 8.150 nan 0.000 0.446 18 I N -0.427 120.123 120.570 -0.033 0.000 2.179 18 I HA -0.279 3.887 4.170 -0.006 0.000 0.242 18 I C 2.318 178.427 176.117 -0.014 0.000 1.088 18 I CA 1.503 62.776 61.300 -0.044 0.000 1.357 18 I CB -0.317 37.623 38.000 -0.100 0.000 1.051 18 I HN 0.319 nan 8.210 nan 0.000 0.409 19 I N 0.393 120.965 120.570 0.003 0.000 2.252 19 I HA -0.263 3.904 4.170 -0.006 0.000 0.245 19 I C 2.459 178.499 176.117 -0.127 0.000 1.102 19 I CA 1.416 62.707 61.300 -0.016 0.000 1.385 19 I CB -0.443 37.549 38.000 -0.013 0.000 1.064 19 I HN 0.237 nan 8.210 nan 0.000 0.414 20 E N 1.050 121.196 120.200 -0.090 0.000 2.085 20 E HA -0.246 4.101 4.350 -0.006 0.000 0.194 20 E C 2.365 178.919 176.600 -0.077 0.000 0.994 20 E CA 1.394 57.740 56.400 -0.091 0.000 0.801 20 E CB -0.221 29.445 29.700 -0.056 0.000 0.743 20 E HN 0.532 nan 8.360 nan 0.000 0.453 21 A N 0.940 123.727 122.820 -0.054 0.000 1.902 21 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 21 A C 2.495 180.054 177.584 -0.042 0.000 1.181 21 A CA 1.287 53.299 52.037 -0.042 0.000 0.623 21 A CB -0.571 18.410 19.000 -0.032 0.000 0.818 21 A HN 0.120 nan 8.150 nan 0.000 0.443 22 V N 0.199 120.090 119.914 -0.039 0.000 2.379 22 V HA -0.167 3.949 4.120 -0.006 0.000 0.245 22 V C 2.918 178.967 176.094 -0.074 0.000 1.044 22 V CA 2.317 64.603 62.300 -0.024 0.000 1.036 22 V CB -0.980 30.881 31.823 0.063 0.000 0.664 22 V HN 0.841 nan 8.190 nan 0.000 0.453 23 T N -3.283 111.179 114.554 -0.154 0.000 3.054 23 T HA -0.061 4.285 4.350 -0.006 0.000 0.259 23 T C 1.085 175.718 174.700 -0.110 0.000 1.092 23 T CA 0.631 62.622 62.100 -0.181 0.000 1.121 23 T CB -0.137 68.517 68.868 -0.357 0.000 0.912 23 T HN 0.503 nan 8.240 nan 0.000 0.489 24 Q N 0.331 120.076 119.800 -0.092 0.000 2.494 24 Q HA -0.132 4.204 4.340 -0.006 0.000 0.266 24 Q C -0.768 175.193 176.000 -0.065 0.000 1.053 24 Q CA 0.632 56.396 55.803 -0.064 0.000 1.029 24 Q CB -0.779 27.932 28.738 -0.045 0.000 1.423 24 Q HN 0.527 nan 8.270 nan 0.000 0.516 25 K N 0.410 120.756 120.400 -0.089 0.000 2.400 25 K HA 0.504 4.821 4.320 -0.006 0.000 0.246 25 K C -0.388 176.166 176.600 -0.077 0.000 0.995 25 K CA -0.875 55.365 56.287 -0.077 0.000 0.840 25 K CB 1.540 33.988 32.500 -0.086 0.000 1.293 25 K HN -0.011 nan 8.250 nan 0.000 0.445 26 K N 1.420 121.788 120.400 -0.052 0.000 2.205 26 K HA 0.213 4.529 4.320 -0.006 0.000 0.279 26 K C -0.131 176.446 176.600 -0.037 0.000 1.027 26 K CA -0.544 55.720 56.287 -0.039 0.000 0.932 26 K CB 1.113 33.599 32.500 -0.024 0.000 1.032 26 K HN 0.465 nan 8.250 nan 0.000 0.466 27 V N 2.072 121.968 119.914 -0.029 0.000 2.607 27 V HA 0.369 4.485 4.120 -0.006 0.000 0.289 27 V C -0.675 175.429 176.094 0.016 0.000 1.053 27 V CA -0.373 61.922 62.300 -0.007 0.000 0.996 27 V CB 1.436 33.262 31.823 0.006 0.000 0.995 27 V HN 0.742 nan 8.190 nan 0.000 0.476 28 E N 4.457 124.679 120.200 0.036 0.000 2.113 28 E HA 0.413 4.759 4.350 -0.006 0.000 0.273 28 E C -0.815 175.826 176.600 0.069 0.000 0.924 28 E CA -0.557 55.869 56.400 0.043 0.000 0.764 28 E CB 1.880 31.606 29.700 0.043 0.000 1.104 28 E HN 0.660 nan 8.360 nan 0.000 0.406 29 V N 2.940 122.887 119.914 0.054 0.000 2.432 29 V HA 0.090 4.207 4.120 -0.006 0.000 0.271 29 V C 0.596 176.717 176.094 0.044 0.000 1.046 29 V CA -0.293 62.043 62.300 0.059 0.000 0.945 29 V CB 0.811 32.655 31.823 0.034 0.000 0.992 29 V HN 0.569 nan 8.190 nan 0.000 0.471 30 E N 3.337 123.575 120.200 0.063 0.000 2.134 30 E HA 0.286 4.632 4.350 -0.006 0.000 0.278 30 E C -0.545 176.023 176.600 -0.053 0.000 0.959 30 E CA -0.563 55.852 56.400 0.025 0.000 0.783 30 E CB 1.034 30.781 29.700 0.078 0.000 1.095 30 E HN 0.698 nan 8.360 nan 0.000 0.399 31 T N 6.229 120.742 114.554 -0.069 0.000 2.752 31 T HA 0.084 4.430 4.350 -0.006 0.000 0.295 31 T C 1.138 175.756 174.700 -0.137 0.000 0.923 31 T CA -0.472 61.559 62.100 -0.115 0.000 1.112 31 T CB 0.572 69.385 68.868 -0.091 0.000 0.884 31 T HN 0.451 nan 8.240 nan 0.000 0.525 32 L N 2.053 123.147 121.223 -0.216 0.000 2.307 32 L HA 0.320 4.656 4.340 -0.006 0.000 0.211 32 L C 1.041 177.831 176.870 -0.134 0.000 1.099 32 L CA 1.221 55.936 54.840 -0.208 0.000 0.816 32 L CB -0.407 41.447 42.059 -0.342 0.000 0.952 32 L HN 0.754 nan 8.230 nan 0.000 0.455 33 E N -0.292 119.823 120.200 -0.143 0.000 2.481 33 E HA 0.231 4.577 4.350 -0.006 0.000 0.301 33 E C -1.215 175.311 176.600 -0.123 0.000 0.948 33 E CA -0.320 56.023 56.400 -0.094 0.000 0.804 33 E CB 1.419 31.084 29.700 -0.059 0.000 1.265 33 E HN 0.061 nan 8.360 nan 0.000 0.406 34 Q N 4.282 124.046 119.800 -0.061 0.000 2.275 34 Q HA 0.422 4.758 4.340 -0.006 0.000 0.266 34 Q C -1.645 174.368 176.000 0.022 0.000 1.002 34 Q CA -0.684 55.089 55.803 -0.051 0.000 0.761 34 Q CB 1.320 30.021 28.738 -0.062 0.000 1.255 34 Q HN 0.421 nan 8.270 nan 0.000 0.446 35 K N 3.521 123.972 120.400 0.086 0.000 2.375 35 K HA 0.510 4.826 4.320 -0.006 0.000 0.249 35 K C -0.860 175.800 176.600 0.101 0.000 0.942 35 K CA -1.106 55.244 56.287 0.105 0.000 0.806 35 K CB 1.706 34.296 32.500 0.151 0.000 1.227 35 K HN 0.502 nan 8.250 nan 0.000 0.430 36 I N 3.899 124.510 120.570 0.068 0.000 2.353 36 I HA 0.386 4.552 4.170 -0.006 0.000 0.293 36 I C 0.427 176.579 176.117 0.059 0.000 0.992 36 I CA -0.752 60.588 61.300 0.067 0.000 1.268 36 I CB 0.492 38.520 38.000 0.047 0.000 1.387 36 I HN 0.574 nan 8.210 nan 0.000 0.478 37 I N 4.322 124.935 120.570 0.073 0.000 2.892 37 I HA 0.675 4.841 4.170 -0.006 0.000 0.306 37 I C -0.578 175.570 176.117 0.052 0.000 1.078 37 I CA -1.097 60.234 61.300 0.051 0.000 1.032 37 I CB 2.280 40.306 38.000 0.043 0.000 1.229 37 I HN 0.319 nan 8.210 nan 0.000 0.435 38 R N 3.393 123.912 120.500 0.031 0.000 2.255 38 R HA 0.559 4.895 4.340 -0.006 0.000 0.326 38 R C -0.361 175.951 176.300 0.021 0.000 0.986 38 R CA -0.814 55.302 56.100 0.026 0.000 0.847 38 R CB 1.168 31.477 30.300 0.015 0.000 1.111 38 R HN 0.853 nan 8.270 nan 0.000 0.452 39 A N 3.600 126.433 122.820 0.022 0.000 2.561 39 A HA 0.010 4.326 4.320 -0.006 0.000 0.251 39 A C 0.321 177.900 177.584 -0.010 0.000 1.062 39 A CA -0.119 51.921 52.037 0.004 0.000 0.761 39 A CB -0.384 18.615 19.000 -0.002 0.000 0.986 39 A HN 0.745 nan 8.150 nan 0.000 0.510 40 D N 1.943 122.331 120.400 -0.021 0.000 2.380 40 D HA 0.093 4.729 4.640 -0.006 0.000 0.254 40 D C 1.434 177.717 176.300 -0.029 0.000 1.288 40 D CA 0.040 54.026 54.000 -0.023 0.000 1.008 40 D CB 0.248 41.033 40.800 -0.026 0.000 1.099 40 D HN 0.602 nan 8.370 nan 0.000 0.537 41 R N -0.329 120.156 120.500 -0.025 0.000 2.092 41 R HA -0.187 4.149 4.340 -0.006 0.000 0.231 41 R C 1.853 178.134 176.300 -0.032 0.000 1.119 41 R CA 1.678 57.763 56.100 -0.024 0.000 0.970 41 R CB -0.712 29.577 30.300 -0.018 0.000 0.864 41 R HN 0.703 nan 8.270 nan 0.000 0.440 42 E N 1.188 121.365 120.200 -0.038 0.000 2.051 42 E HA -0.229 4.117 4.350 -0.006 0.000 0.192 42 E C 2.064 178.621 176.600 -0.071 0.000 0.991 42 E CA 1.217 57.589 56.400 -0.047 0.000 0.799 42 E CB -0.386 29.287 29.700 -0.045 0.000 0.748 42 E HN 0.321 nan 8.360 nan 0.000 0.449 43 L N 0.945 122.111 121.223 -0.096 0.000 2.056 43 L HA 0.015 4.352 4.340 -0.006 0.000 0.207 43 L C 2.476 179.289 176.870 -0.095 0.000 1.078 43 L CA 2.085 56.838 54.840 -0.146 0.000 0.749 43 L CB -0.857 41.096 42.059 -0.177 0.000 0.901 43 L HN 0.318 nan 8.230 nan 0.000 0.433 44 A N -0.211 122.575 122.820 -0.057 0.000 1.933 44 A HA -0.234 4.082 4.320 -0.006 0.000 0.218 44 A C 2.068 179.633 177.584 -0.032 0.000 1.175 44 A CA 1.688 53.705 52.037 -0.034 0.000 0.628 44 A CB -0.651 18.336 19.000 -0.022 0.000 0.814 44 A HN 0.706 nan 8.150 nan 0.000 0.444 45 E N -0.313 119.867 120.200 -0.034 0.000 2.072 45 E HA -0.189 4.157 4.350 -0.006 0.000 0.191 45 E C 1.885 178.466 176.600 -0.031 0.000 0.985 45 E CA 1.245 57.629 56.400 -0.027 0.000 0.801 45 E CB -0.541 29.145 29.700 -0.023 0.000 0.750 45 E HN 0.448 nan 8.360 nan 0.000 0.452 46 L N 1.021 122.215 121.223 -0.049 0.000 2.079 46 L HA -0.100 4.236 4.340 -0.006 0.000 0.210 46 L C 2.010 178.853 176.870 -0.045 0.000 1.081 46 L CA 1.634 56.441 54.840 -0.055 0.000 0.752 46 L CB -0.074 41.923 42.059 -0.103 0.000 0.896 46 L HN 0.140 nan 8.230 nan 0.000 0.433 47 L N -1.088 120.108 121.223 -0.045 0.000 2.607 47 L HA 0.162 4.498 4.340 -0.006 0.000 0.228 47 L C 0.435 177.298 176.870 -0.011 0.000 1.123 47 L CA 0.009 54.835 54.840 -0.023 0.000 0.890 47 L CB -0.225 41.825 42.059 -0.015 0.000 1.103 47 L HN 0.248 nan 8.230 nan 0.000 0.468 48 E N 1.237 121.429 120.200 -0.014 0.000 2.416 48 E HA -0.217 4.129 4.350 -0.006 0.000 0.249 48 E C -0.142 176.452 176.600 -0.008 0.000 1.124 48 E CA 0.563 56.957 56.400 -0.010 0.000 0.732 48 E CB -1.401 28.295 29.700 -0.007 0.000 1.286 48 E HN 0.672 nan 8.360 nan 0.000 0.394 49 I N -3.825 116.740 120.570 -0.009 0.000 3.445 49 I HA 0.551 4.717 4.170 -0.006 0.000 0.303 49 I C -0.054 176.059 176.117 -0.007 0.000 1.129 49 I CA -1.169 60.128 61.300 -0.005 0.000 0.989 49 I CB 1.716 39.717 38.000 0.000 0.000 1.314 49 I HN -0.311 nan 8.210 nan 0.000 0.488 50 D N 1.598 121.996 120.400 -0.004 0.000 2.253 50 D HA 0.185 4.821 4.640 -0.006 0.000 0.249 50 D C -0.544 175.754 176.300 -0.004 0.000 1.049 50 D CA -0.148 53.849 54.000 -0.005 0.000 0.929 50 D CB 1.446 42.245 40.800 -0.003 0.000 1.176 50 D HN 0.531 nan 8.370 nan 0.000 0.437 51 E N -0.315 119.881 120.200 -0.006 0.000 2.415 51 E HA 0.217 4.563 4.350 -0.006 0.000 0.263 51 E C 0.861 177.460 176.600 -0.002 0.000 0.995 51 E CA 0.431 56.827 56.400 -0.006 0.000 0.915 51 E CB 0.268 29.964 29.700 -0.008 0.000 0.951 51 E HN 0.683 nan 8.360 nan 0.000 0.449 52 G N 3.989 112.790 108.800 0.000 0.000 2.217 52 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.246 52 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.246 52 G C -0.078 174.828 174.900 0.010 0.000 0.990 52 G CA 0.114 45.217 45.100 0.005 0.000 0.627 52 G HN 0.629 nan 8.290 nan 0.000 0.522 53 D N 2.050 122.456 120.400 0.011 0.000 2.382 53 D HA 0.397 5.033 4.640 -0.006 0.000 0.240 53 D C 0.827 177.143 176.300 0.027 0.000 1.146 53 D CA 0.127 54.137 54.000 0.016 0.000 0.897 53 D CB 0.527 41.334 40.800 0.013 0.000 1.197 53 D HN 0.456 nan 8.370 nan 0.000 0.432 54 E N 0.355 120.573 120.200 0.031 0.000 2.354 54 E HA 0.304 4.650 4.350 -0.006 0.000 0.269 54 E C -0.532 176.104 176.600 0.061 0.000 1.036 54 E CA -0.315 56.110 56.400 0.043 0.000 0.876 54 E CB 1.452 31.175 29.700 0.038 0.000 1.009 54 E HN 0.046 nan 8.360 nan 0.000 0.416 55 V N 2.754 122.720 119.914 0.087 0.000 2.668 55 V HA 0.111 4.227 4.120 -0.006 0.000 0.304 55 V C -0.302 175.876 176.094 0.139 0.000 1.071 55 V CA -1.052 61.325 62.300 0.129 0.000 0.894 55 V CB 2.030 33.966 31.823 0.188 0.000 1.008 55 V HN 0.593 nan 8.190 nan 0.000 0.425 56 N N 2.921 121.691 118.700 0.117 0.000 2.442 56 N HA 0.244 4.980 4.740 -0.006 0.000 0.265 56 N C -1.156 174.401 175.510 0.078 0.000 1.138 56 N CA -0.062 53.039 53.050 0.086 0.000 0.956 56 N CB 0.469 38.987 38.487 0.052 0.000 1.067 56 N HN 0.679 nan 8.380 nan 0.000 0.474 57 Y N 4.030 124.270 120.300 -0.101 0.000 2.334 57 Y HA 0.442 4.989 4.550 -0.005 0.000 0.336 57 Y C -0.594 175.162 175.900 -0.239 0.000 0.960 57 Y CA -0.950 56.981 58.100 -0.281 0.000 1.164 57 Y CB 0.577 38.892 38.460 -0.241 0.000 1.155 57 Y HN 0.467 nan 8.280 nan 0.000 0.478 58 R N 5.385 125.444 120.500 -0.733 0.000 2.599 58 R HA 0.760 5.096 4.340 -0.006 0.000 0.295 58 R C -2.024 173.854 176.300 -0.702 0.000 0.963 58 R CA -0.789 54.966 56.100 -0.576 0.000 0.883 58 R CB 1.619 31.735 30.300 -0.305 0.000 1.171 58 R HN 0.594 nan 8.270 nan 0.000 0.450 59 V N 5.157 124.746 119.914 -0.541 0.000 2.495 59 V HA 0.523 4.639 4.120 -0.006 0.000 0.298 59 V C -0.271 175.639 176.094 -0.308 0.000 1.031 59 V CA -0.686 61.374 62.300 -0.399 0.000 0.871 59 V CB 1.530 33.150 31.823 -0.338 0.000 0.988 59 V HN 0.630 nan 8.190 nan 0.000 0.432 60 V N 2.151 121.917 119.914 -0.246 0.000 3.078 60 V HA 0.694 4.811 4.120 -0.006 0.000 0.311 60 V C -1.666 174.361 176.094 -0.112 0.000 1.138 60 V CA -0.845 61.335 62.300 -0.200 0.000 1.007 60 V CB 2.211 33.983 31.823 -0.086 0.000 1.045 60 V HN 0.701 nan 8.190 nan 0.000 0.432 61 Y N 2.302 122.622 120.300 0.034 0.000 2.377 61 Y HA 0.677 5.234 4.550 0.011 0.000 0.339 61 Y C 0.031 175.985 175.900 0.089 0.000 1.011 61 Y CA -1.195 56.948 58.100 0.073 0.000 1.093 61 Y CB 2.200 40.698 38.460 0.064 0.000 1.201 61 Y HN 0.504 nan 8.280 nan 0.000 0.455 62 L N 5.087 126.499 121.223 0.314 0.000 2.257 62 L HA 0.506 4.842 4.340 -0.006 0.000 0.290 62 L C -0.207 176.814 176.870 0.250 0.000 1.044 62 L CA -0.452 54.534 54.840 0.242 0.000 0.810 62 L CB 0.766 42.972 42.059 0.245 0.000 1.193 62 L HN 0.603 nan 8.230 nan 0.000 0.425 63 R N 2.694 123.308 120.500 0.190 0.000 2.460 63 R HA 0.796 5.133 4.340 -0.006 0.000 0.303 63 R C -0.707 175.668 176.300 0.125 0.000 0.968 63 R CA -0.607 55.602 56.100 0.182 0.000 0.889 63 R CB 2.343 32.722 30.300 0.132 0.000 1.123 63 R HN 0.702 nan 8.270 nan 0.000 0.455 64 A N 3.431 126.346 122.820 0.157 0.000 2.374 64 A HA 0.509 4.825 4.320 -0.006 0.000 0.305 64 A C -0.370 177.269 177.584 0.092 0.000 1.053 64 A CA -0.732 51.295 52.037 -0.017 0.000 0.726 64 A CB 0.838 19.611 19.000 -0.379 0.000 1.229 64 A HN 0.931 nan 8.150 nan 0.000 0.431 65 N N 0.676 119.397 118.700 0.036 0.000 1.243 65 N HA -0.218 4.518 4.740 -0.006 0.000 0.121 65 N C 0.822 176.366 175.510 0.057 0.000 0.850 65 N CA 1.476 54.555 53.050 0.049 0.000 0.883 65 N CB -1.119 37.410 38.487 0.070 0.000 1.027 65 N HN 1.439 nan 8.380 nan 0.000 0.616 66 G N 0.657 109.486 108.800 0.049 0.000 3.820 66 G HA2 0.353 4.309 3.960 -0.006 0.000 0.293 66 G HA3 0.353 4.309 3.960 -0.006 0.000 0.293 66 G C -0.214 174.701 174.900 0.024 0.000 1.152 66 G CA -0.059 45.063 45.100 0.037 0.000 0.921 66 G HN 0.360 nan 8.290 nan 0.000 0.544 67 E N 0.117 120.353 120.200 0.060 0.000 2.191 67 E HA 0.376 4.722 4.350 -0.006 0.000 0.274 67 E C -0.449 176.159 176.600 0.013 0.000 0.948 67 E CA -0.736 55.654 56.400 -0.017 0.000 0.802 67 E CB 2.332 31.974 29.700 -0.097 0.000 1.137 67 E HN 0.106 nan 8.360 nan 0.000 0.397 68 I N 3.461 123.955 120.570 -0.126 0.000 2.363 68 I HA -0.007 4.159 4.170 -0.006 0.000 0.292 68 I C 0.063 176.126 176.117 -0.091 0.000 1.075 68 I CA 0.246 61.490 61.300 -0.092 0.000 1.333 68 I CB 0.175 38.000 38.000 -0.292 0.000 1.415 68 I HN 0.641 nan 8.210 nan 0.000 0.502 69 Y N 5.149 125.486 120.300 0.062 0.000 2.478 69 Y HA 0.464 4.965 4.550 -0.081 0.000 0.261 69 Y C 0.978 177.135 175.900 0.427 0.000 1.127 69 Y CA -0.061 58.126 58.100 0.146 0.000 1.288 69 Y CB 0.512 39.001 38.460 0.048 0.000 1.084 69 Y HN 0.611 nan 8.280 nan 0.000 0.530 70 A N 0.080 123.184 122.820 0.475 0.000 2.577 70 A HA 0.518 4.834 4.320 -0.006 0.000 0.297 70 A C -1.404 176.411 177.584 0.385 0.000 1.060 70 A CA -0.968 51.373 52.037 0.507 0.000 0.697 70 A CB 1.262 20.642 19.000 0.633 0.000 1.281 70 A HN 0.003 nan 8.150 nan 0.000 0.402 71 K N 1.354 121.970 120.400 0.361 0.000 2.244 71 K HA 0.792 5.108 4.320 -0.006 0.000 0.260 71 K C -0.610 176.139 176.600 0.248 0.000 0.951 71 K CA -0.251 56.268 56.287 0.386 0.000 0.826 71 K CB 1.628 34.388 32.500 0.432 0.000 1.108 71 K HN 1.251 nan 8.250 nan 0.000 0.433 72 A N 4.995 127.898 122.820 0.138 0.000 2.393 72 A HA 0.652 4.969 4.320 -0.006 0.000 0.306 72 A C -1.136 176.408 177.584 -0.067 0.000 1.050 72 A CA -0.876 51.172 52.037 0.018 0.000 0.724 72 A CB 0.743 19.746 19.000 0.005 0.000 1.248 72 A HN 0.725 nan 8.150 nan 0.000 0.424 73 I N 2.144 122.651 120.570 -0.105 0.000 2.447 73 I HA 0.471 4.637 4.170 -0.006 0.000 0.287 73 I C 0.148 176.110 176.117 -0.258 0.000 1.023 73 I CA -0.405 60.758 61.300 -0.229 0.000 1.083 73 I CB 2.290 40.240 38.000 -0.083 0.000 1.245 73 I HN 0.661 nan 8.210 nan 0.000 0.434 74 S N 5.022 120.486 115.700 -0.392 0.000 2.513 74 S HA 0.767 5.233 4.470 -0.006 0.000 0.299 74 S C -1.011 173.354 174.600 -0.392 0.000 1.087 74 S CA -0.675 57.369 58.200 -0.260 0.000 1.012 74 S CB 1.519 64.612 63.200 -0.177 0.000 1.044 74 S HN 0.310 nan 8.310 nan 0.000 0.485 75 F N 0.813 120.750 119.950 -0.021 0.000 2.467 75 F HA 0.555 5.079 4.527 -0.005 0.000 0.336 75 F C 0.300 176.107 175.800 0.012 0.000 1.123 75 F CA -0.463 57.562 58.000 0.040 0.000 0.964 75 F CB 2.532 41.571 39.000 0.064 0.000 1.136 75 F HN 0.571 nan 8.300 nan 0.000 0.447 76 T N 4.703 119.360 114.554 0.173 0.000 2.864 76 T HA 0.325 4.671 4.350 -0.006 0.000 0.299 76 T C -2.843 171.919 174.700 0.102 0.000 1.011 76 T CA -1.629 60.539 62.100 0.113 0.000 0.975 76 T CB 1.482 70.411 68.868 0.101 0.000 0.962 76 T HN 0.150 nan 8.240 nan 0.000 0.448 77 P HA 0.126 nan 4.420 nan 0.000 0.267 77 P C 0.463 177.781 177.300 0.029 0.000 1.205 77 P CA -0.419 62.712 63.100 0.051 0.000 0.765 77 P CB 0.882 32.600 31.700 0.029 0.000 0.828 78 L N 4.209 125.453 121.223 0.035 0.000 2.109 78 L HA -0.128 4.209 4.340 -0.006 0.000 0.207 78 L C 2.384 179.257 176.870 0.005 0.000 1.086 78 L CA 1.871 56.727 54.840 0.027 0.000 0.760 78 L CB -1.143 40.937 42.059 0.036 0.000 0.910 78 L HN 0.436 nan 8.230 nan 0.000 0.437 79 K N -0.569 119.833 120.400 0.004 0.000 2.574 79 K HA -0.164 4.153 4.320 -0.006 0.000 0.193 79 K C 1.955 178.544 176.600 -0.019 0.000 1.035 79 K CA 1.051 57.336 56.287 -0.004 0.000 0.982 79 K CB -0.104 32.396 32.500 0.000 0.000 0.795 79 K HN 0.131 nan 8.250 nan 0.000 0.491 80 R N 0.099 120.579 120.500 -0.034 0.000 2.312 80 R HA 0.204 4.540 4.340 -0.006 0.000 0.205 80 R C -0.488 175.745 176.300 -0.111 0.000 0.904 80 R CA -0.172 55.895 56.100 -0.054 0.000 1.052 80 R CB 0.339 30.609 30.300 -0.050 0.000 1.014 80 R HN 0.056 nan 8.270 nan 0.000 0.503 81 L N 1.249 122.397 121.223 -0.124 0.000 2.309 81 L HA 0.264 4.600 4.340 -0.006 0.000 0.282 81 L C 0.217 177.022 176.870 -0.108 0.000 1.036 81 L CA -0.465 54.249 54.840 -0.210 0.000 0.806 81 L CB 1.390 43.376 42.059 -0.122 0.000 1.220 81 L HN 0.063 nan 8.230 nan 0.000 0.429 82 E N 1.852 121.977 120.200 -0.125 0.000 2.408 82 E HA -0.053 4.293 4.350 -0.006 0.000 0.259 82 E C 0.356 176.973 176.600 0.028 0.000 1.110 82 E CA -0.105 56.279 56.400 -0.025 0.000 0.929 82 E CB 0.820 30.516 29.700 -0.006 0.000 0.971 82 E HN 0.512 nan 8.360 nan 0.000 0.438 83 N N 1.250 119.978 118.700 0.045 0.000 2.036 83 N HA -0.200 4.537 4.740 -0.006 0.000 0.195 83 N C 1.737 177.294 175.510 0.079 0.000 1.037 83 N CA 2.257 55.341 53.050 0.056 0.000 0.855 83 N CB -0.412 38.105 38.487 0.050 0.000 1.033 83 N HN 0.549 nan 8.380 nan 0.000 0.423 84 S N -0.555 115.210 115.700 0.108 0.000 2.406 84 S HA -0.048 4.418 4.470 -0.006 0.000 0.228 84 S C 2.054 176.728 174.600 0.122 0.000 1.020 84 S CA 0.282 58.575 58.200 0.154 0.000 0.965 84 S CB -0.815 62.528 63.200 0.239 0.000 0.798 84 S HN 0.385 nan 8.310 nan 0.000 0.488 85 F N 2.979 122.763 119.950 -0.277 0.000 2.069 85 F HA -0.071 4.452 4.527 -0.006 0.000 0.298 85 F C 2.803 178.481 175.800 -0.204 0.000 1.113 85 F CA 1.782 59.442 58.000 -0.567 0.000 1.214 85 F CB -0.210 38.410 39.000 -0.632 0.000 0.978 85 F HN 0.122 nan 8.300 nan 0.000 0.474 86 R N 0.578 121.225 120.500 0.245 0.000 2.091 86 R HA -0.205 4.132 4.340 -0.006 0.000 0.238 86 R C 2.091 178.430 176.300 0.065 0.000 1.136 86 R CA 2.159 58.360 56.100 0.167 0.000 0.959 86 R CB -0.438 29.925 30.300 0.104 0.000 0.856 86 R HN 0.423 nan 8.270 nan 0.000 0.437 87 E N 0.156 120.384 120.200 0.048 0.000 2.058 87 E HA -0.199 4.147 4.350 -0.006 0.000 0.194 87 E C 1.715 178.313 176.600 -0.002 0.000 0.997 87 E CA 1.502 57.918 56.400 0.027 0.000 0.801 87 E CB -0.098 29.625 29.700 0.039 0.000 0.746 87 E HN 0.400 nan 8.360 nan 0.000 0.450 88 D N 0.593 120.979 120.400 -0.024 0.000 2.123 88 D HA -0.158 4.479 4.640 -0.006 0.000 0.196 88 D C 1.940 178.176 176.300 -0.108 0.000 0.992 88 D CA 0.668 54.628 54.000 -0.066 0.000 0.833 88 D CB -0.208 40.543 40.800 -0.083 0.000 0.954 88 D HN 0.044 nan 8.370 nan 0.000 0.455 89 L N 0.291 121.434 121.223 -0.133 0.000 2.046 89 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 89 L C 2.077 178.921 176.870 -0.043 0.000 1.077 89 L CA 1.335 56.116 54.840 -0.098 0.000 0.747 89 L CB -0.355 41.689 42.059 -0.025 0.000 0.896 89 L HN -0.045 nan 8.230 nan 0.000 0.432 90 M N -0.898 118.692 119.600 -0.016 0.000 2.279 90 M HA -0.176 4.300 4.480 -0.006 0.000 0.264 90 M C 2.316 178.607 176.300 -0.016 0.000 1.062 90 M CA 1.375 56.671 55.300 -0.006 0.000 1.099 90 M CB -1.160 31.444 32.600 0.008 0.000 1.394 90 M HN 0.280 nan 8.290 nan 0.000 0.426 91 R N -0.056 120.430 120.500 -0.024 0.000 2.120 91 R HA -0.024 4.312 4.340 -0.006 0.000 0.234 91 R C 1.505 177.787 176.300 -0.031 0.000 1.123 91 R CA 1.208 57.294 56.100 -0.024 0.000 0.975 91 R CB -0.288 29.995 30.300 -0.027 0.000 0.866 91 R HN 0.477 nan 8.270 nan 0.000 0.446 92 A N 1.440 124.235 122.820 -0.042 0.000 3.396 92 A HA -0.232 4.084 4.320 -0.006 0.000 0.267 92 A C 0.868 178.422 177.584 -0.050 0.000 1.139 92 A CA 1.724 53.731 52.037 -0.051 0.000 1.115 92 A CB -1.904 17.068 19.000 -0.046 0.000 1.133 92 A HN 0.635 nan 8.150 nan 0.000 0.920 93 D N -0.782 119.593 120.400 -0.043 0.000 2.395 93 D HA 0.400 5.037 4.640 -0.006 0.000 0.213 93 D C 0.220 176.497 176.300 -0.038 0.000 1.110 93 D CA 0.160 54.138 54.000 -0.036 0.000 0.835 93 D CB -0.313 40.471 40.800 -0.026 0.000 0.965 93 D HN 0.598 nan 8.370 nan 0.000 0.505 94 I N 1.191 121.730 120.570 -0.052 0.000 2.362 94 I HA 0.331 4.497 4.170 -0.006 0.000 0.289 94 I C -2.380 173.696 176.117 -0.067 0.000 0.994 94 I CA -2.397 58.868 61.300 -0.058 0.000 1.158 94 I CB 1.822 39.780 38.000 -0.069 0.000 1.315 94 I HN -0.342 nan 8.210 nan 0.000 0.451 95 P HA 0.179 nan 4.420 nan 0.000 0.269 95 P C 0.957 178.224 177.300 -0.055 0.000 1.209 95 P CA -0.073 63.003 63.100 -0.040 0.000 0.776 95 P CB 0.886 32.578 31.700 -0.013 0.000 0.876 96 I N 1.598 122.138 120.570 -0.050 0.000 2.194 96 I HA -0.274 3.892 4.170 -0.006 0.000 0.246 96 I C 2.391 178.497 176.117 -0.019 0.000 1.093 96 I CA 2.136 63.406 61.300 -0.050 0.000 1.355 96 I CB -0.821 37.171 38.000 -0.014 0.000 1.046 96 I HN 0.556 nan 8.210 nan 0.000 0.413 97 G N 0.447 109.253 108.800 0.010 0.000 2.440 97 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.218 97 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.218 97 G C 1.746 176.652 174.900 0.011 0.000 1.154 97 G CA 0.642 45.760 45.100 0.029 0.000 0.767 97 G HN 0.320 nan 8.290 nan 0.000 0.552 98 K N -0.212 120.181 120.400 -0.012 0.000 2.097 98 K HA 0.090 4.407 4.320 -0.006 0.000 0.205 98 K C 2.454 179.034 176.600 -0.032 0.000 1.050 98 K CA 0.680 56.954 56.287 -0.021 0.000 0.938 98 K CB -0.181 32.301 32.500 -0.030 0.000 0.718 98 K HN 0.357 nan 8.250 nan 0.000 0.442 99 I N 0.839 121.363 120.570 -0.077 0.000 2.179 99 I HA -0.300 3.866 4.170 -0.006 0.000 0.242 99 I C 2.382 178.502 176.117 0.005 0.000 1.088 99 I CA 0.948 62.168 61.300 -0.133 0.000 1.357 99 I CB -0.296 37.407 38.000 -0.496 0.000 1.051 99 I HN 0.161 nan 8.210 nan 0.000 0.409 100 M N 0.389 120.013 119.600 0.040 0.000 2.082 100 M HA -0.231 4.246 4.480 -0.006 0.000 0.258 100 M C 2.472 178.847 176.300 0.124 0.000 1.069 100 M CA 1.935 57.328 55.300 0.156 0.000 1.102 100 M CB -1.240 31.433 32.600 0.121 0.000 1.336 100 M HN 0.230 nan 8.290 nan 0.000 0.404 101 R N -0.168 120.372 120.500 0.066 0.000 2.075 101 R HA -0.130 4.207 4.340 -0.006 0.000 0.232 101 R C 2.318 178.631 176.300 0.022 0.000 1.126 101 R CA 1.272 57.396 56.100 0.039 0.000 0.963 101 R CB -0.291 30.018 30.300 0.015 0.000 0.858 101 R HN 0.367 nan 8.270 nan 0.000 0.435 102 K N 0.061 120.459 120.400 -0.003 0.000 2.097 102 K HA -0.128 4.188 4.320 -0.006 0.000 0.205 102 K C 1.151 177.637 176.600 -0.190 0.000 1.050 102 K CA 1.242 57.459 56.287 -0.117 0.000 0.938 102 K CB 0.124 32.515 32.500 -0.182 0.000 0.718 102 K HN 0.349 nan 8.250 nan 0.000 0.442 103 H N 0.217 119.305 119.070 0.030 0.000 2.517 103 H HA 0.136 4.688 4.556 -0.007 0.000 0.282 103 H C -0.418 174.949 175.328 0.065 0.000 1.023 103 H CA 0.069 56.161 56.048 0.073 0.000 1.169 103 H CB -0.130 29.737 29.762 0.175 0.000 1.454 103 H HN 0.344 nan 8.280 nan 0.000 0.556 104 N N 1.202 119.972 118.700 0.116 0.000 2.714 104 N HA -0.182 4.554 4.740 -0.006 0.000 0.252 104 N C -0.633 174.932 175.510 0.091 0.000 1.014 104 N CA -0.136 52.964 53.050 0.083 0.000 0.735 104 N CB -1.028 37.494 38.487 0.059 0.000 0.924 104 N HN 0.351 nan 8.380 nan 0.000 0.540 105 I N 1.234 121.859 120.570 0.091 0.000 2.533 105 I HA -0.015 4.151 4.170 -0.006 0.000 0.284 105 I C 0.853 177.009 176.117 0.065 0.000 1.109 105 I CA 0.423 61.738 61.300 0.026 0.000 1.412 105 I CB 0.462 38.419 38.000 -0.072 0.000 1.396 105 I HN 0.102 nan 8.210 nan 0.000 0.543 106 E N 6.343 126.621 120.200 0.130 0.000 2.152 106 E HA 0.584 4.930 4.350 -0.006 0.000 0.285 106 E C -0.511 176.215 176.600 0.209 0.000 1.043 106 E CA -0.395 56.091 56.400 0.144 0.000 0.839 106 E CB 1.279 31.057 29.700 0.130 0.000 1.069 106 E HN 0.694 nan 8.360 nan 0.000 0.399 107 A N 3.708 126.606 122.820 0.130 0.000 2.569 107 A HA 0.718 5.035 4.320 -0.006 0.000 0.290 107 A C -0.709 176.920 177.584 0.074 0.000 1.136 107 A CA -0.952 51.161 52.037 0.126 0.000 0.710 107 A CB 1.522 20.588 19.000 0.111 0.000 1.303 107 A HN 0.705 nan 8.150 nan 0.000 0.413 108 R N -0.071 120.467 120.500 0.064 0.000 3.018 108 R HA 0.890 5.226 4.340 -0.006 0.000 0.243 108 R C -0.584 175.745 176.300 0.049 0.000 1.315 108 R CA -0.915 55.209 56.100 0.040 0.000 1.039 108 R CB 1.388 31.704 30.300 0.027 0.000 1.315 108 R HN 0.680 nan 8.270 nan 0.000 0.492 109 R N -0.004 120.513 120.500 0.028 0.000 2.686 109 R HA 0.269 4.605 4.340 -0.006 0.000 0.283 109 R C -1.298 175.020 176.300 0.030 0.000 0.978 109 R CA -0.534 55.589 56.100 0.038 0.000 0.897 109 R CB 2.374 32.649 30.300 -0.042 0.000 1.192 109 R HN 0.718 nan 8.270 nan 0.000 0.457 110 E N 4.304 124.543 120.200 0.064 0.000 2.182 110 E HA 0.260 4.606 4.350 -0.006 0.000 0.258 110 E C -0.386 176.257 176.600 0.071 0.000 0.879 110 E CA -0.696 55.733 56.400 0.049 0.000 0.754 110 E CB 1.648 31.376 29.700 0.046 0.000 1.162 110 E HN 0.386 nan 8.360 nan 0.000 0.419 111 I N 3.577 124.169 120.570 0.036 0.000 2.618 111 I HA -0.006 4.161 4.170 -0.006 0.000 0.284 111 I C 1.447 177.590 176.117 0.045 0.000 1.146 111 I CA 0.830 62.151 61.300 0.036 0.000 1.425 111 I CB 0.540 38.542 38.000 0.003 0.000 1.383 111 I HN 0.560 nan 8.210 nan 0.000 0.562 112 R N 4.907 125.420 120.500 0.022 0.000 2.167 112 R HA 0.072 4.408 4.340 -0.006 0.000 0.201 112 R C -0.723 175.715 176.300 0.231 0.000 1.024 112 R CA 0.476 56.629 56.100 0.088 0.000 1.053 112 R CB 0.453 30.791 30.300 0.064 0.000 0.987 112 R HN 0.745 nan 8.270 nan 0.000 0.493 113 W N -1.410 119.910 121.300 0.033 0.000 3.275 113 W HA 0.582 5.237 4.660 -0.009 0.000 0.306 113 W C -1.697 174.834 176.519 0.019 0.000 1.259 113 W CA -1.113 56.244 57.345 0.019 0.000 1.194 113 W CB 0.932 30.397 29.460 0.008 0.000 1.375 113 W HN -0.266 nan 8.180 nan 0.000 0.564 114 S N 2.287 118.185 115.700 0.330 0.000 2.652 114 S HA 0.755 5.221 4.470 -0.006 0.000 0.273 114 S C -1.123 173.616 174.600 0.231 0.000 1.172 114 S CA -0.846 57.479 58.200 0.209 0.000 1.009 114 S CB 0.387 63.645 63.200 0.096 0.000 1.094 114 S HN 0.922 nan 8.310 nan 0.000 0.471 115 R N 1.332 121.976 120.500 0.240 0.000 2.734 115 R HA 0.765 5.101 4.340 -0.006 0.000 0.271 115 R C -1.893 174.489 176.300 0.137 0.000 1.021 115 R CA -1.027 55.170 56.100 0.163 0.000 0.893 115 R CB 0.778 31.162 30.300 0.139 0.000 1.244 115 R HN 0.270 nan 8.270 nan 0.000 0.464 116 V N 1.545 121.515 119.914 0.093 0.000 2.439 116 V HA 0.388 4.504 4.120 -0.006 0.000 0.282 116 V C -0.187 175.947 176.094 0.068 0.000 1.039 116 V CA -0.160 62.186 62.300 0.076 0.000 0.913 116 V CB 1.045 32.890 31.823 0.036 0.000 0.983 116 V HN 0.905 nan 8.190 nan 0.000 0.460 117 E N 2.719 122.968 120.200 0.082 0.000 2.413 117 E HA 0.507 4.853 4.350 -0.006 0.000 0.277 117 E C -0.975 175.661 176.600 0.059 0.000 0.958 117 E CA -0.983 55.456 56.400 0.065 0.000 0.779 117 E CB 2.073 31.820 29.700 0.078 0.000 1.278 117 E HN 0.571 nan 8.360 nan 0.000 0.456 118 E N 1.230 121.452 120.200 0.036 0.000 2.257 118 E HA 0.349 4.695 4.350 -0.006 0.000 0.278 118 E C -0.601 176.012 176.600 0.023 0.000 1.049 118 E CA -0.372 56.042 56.400 0.024 0.000 0.876 118 E CB 0.796 30.502 29.700 0.011 0.000 1.035 118 E HN 0.574 nan 8.360 nan 0.000 0.419 119 A N 4.665 127.495 122.820 0.017 0.000 2.445 119 A HA 0.076 4.392 4.320 -0.006 0.000 0.242 119 A C -0.108 177.459 177.584 -0.028 0.000 1.075 119 A CA -0.348 51.680 52.037 -0.016 0.000 0.777 119 A CB 0.239 19.220 19.000 -0.032 0.000 1.013 119 A HN 0.829 nan 8.150 nan 0.000 0.493 120 D N 1.160 121.532 120.400 -0.047 0.000 2.360 120 D HA 0.093 4.730 4.640 -0.006 0.000 0.242 120 D C 0.892 177.168 176.300 -0.040 0.000 1.184 120 D CA -0.519 53.458 54.000 -0.038 0.000 0.930 120 D CB 0.353 41.131 40.800 -0.038 0.000 1.161 120 D HN 0.264 nan 8.370 nan 0.000 0.447 121 L N 1.104 122.310 121.223 -0.028 0.000 2.043 121 L HA -0.185 4.152 4.340 -0.006 0.000 0.212 121 L C 2.289 179.141 176.870 -0.029 0.000 1.075 121 L CA 2.556 57.381 54.840 -0.025 0.000 0.752 121 L CB -0.773 41.276 42.059 -0.017 0.000 0.891 121 L HN 0.650 nan 8.230 nan 0.000 0.432 122 A N -1.196 121.605 122.820 -0.031 0.000 1.930 122 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 122 A C 2.168 179.728 177.584 -0.041 0.000 1.175 122 A CA 1.727 53.747 52.037 -0.028 0.000 0.627 122 A CB -0.794 18.193 19.000 -0.022 0.000 0.815 122 A HN 0.435 nan 8.150 nan 0.000 0.443 123 L N -0.394 120.787 121.223 -0.071 0.000 2.072 123 L HA 0.066 4.402 4.340 -0.006 0.000 0.205 123 L C 2.661 179.483 176.870 -0.079 0.000 1.079 123 L CA 1.941 56.718 54.840 -0.106 0.000 0.752 123 L CB -0.720 41.214 42.059 -0.208 0.000 0.906 123 L HN 0.321 nan 8.230 nan 0.000 0.436 124 A N -0.372 122.411 122.820 -0.061 0.000 1.908 124 A HA -0.244 4.073 4.320 -0.006 0.000 0.218 124 A C 2.308 179.866 177.584 -0.044 0.000 1.181 124 A CA 2.046 54.056 52.037 -0.045 0.000 0.627 124 A CB -0.514 18.466 19.000 -0.032 0.000 0.818 124 A HN 0.505 nan 8.150 nan 0.000 0.445 125 K N -0.692 119.686 120.400 -0.037 0.000 2.002 125 K HA -0.191 4.125 4.320 -0.006 0.000 0.209 125 K C 2.173 178.750 176.600 -0.039 0.000 1.048 125 K CA 1.489 57.757 56.287 -0.032 0.000 0.930 125 K CB -0.247 32.241 32.500 -0.020 0.000 0.714 125 K HN 0.707 nan 8.250 nan 0.000 0.438 126 E N 1.276 121.456 120.200 -0.033 0.000 2.058 126 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 126 E C 1.919 178.456 176.600 -0.106 0.000 0.997 126 E CA 1.100 57.484 56.400 -0.028 0.000 0.801 126 E CB -0.006 29.707 29.700 0.021 0.000 0.746 126 E HN 0.229 nan 8.360 nan 0.000 0.450 127 L N -0.385 120.773 121.223 -0.108 0.000 2.478 127 L HA 0.071 4.407 4.340 -0.006 0.000 0.223 127 L C 1.426 178.218 176.870 -0.131 0.000 1.140 127 L CA 0.440 55.192 54.840 -0.146 0.000 0.842 127 L CB -0.261 41.748 42.059 -0.084 0.000 0.953 127 L HN 0.439 nan 8.230 nan 0.000 0.452 128 G N 1.943 110.687 108.800 -0.095 0.000 2.273 128 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.280 128 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.280 128 G C 0.189 175.048 174.900 -0.069 0.000 1.047 128 G CA 0.550 45.603 45.100 -0.078 0.000 0.869 128 G HN 0.522 nan 8.290 nan 0.000 0.502 129 I N -3.322 117.215 120.570 -0.056 0.000 2.437 129 I HA 0.834 5.001 4.170 -0.006 0.000 0.298 129 I C 1.023 177.123 176.117 -0.028 0.000 0.984 129 I CA -0.739 60.535 61.300 -0.042 0.000 1.214 129 I CB 1.649 39.632 38.000 -0.029 0.000 1.365 129 I HN 0.055 nan 8.210 nan 0.000 0.469 130 A N 3.651 126.458 122.820 -0.022 0.000 1.850 130 A HA -0.051 4.265 4.320 -0.006 0.000 0.212 130 A C 0.992 178.572 177.584 -0.006 0.000 1.208 130 A CA 0.854 52.883 52.037 -0.013 0.000 0.609 130 A CB -0.428 18.565 19.000 -0.012 0.000 0.860 130 A HN 0.859 nan 8.150 nan 0.000 0.448 131 D N 0.019 120.419 120.400 0.000 0.000 2.346 131 D HA 0.151 4.788 4.640 -0.006 0.000 0.260 131 D C 0.854 177.160 176.300 0.009 0.000 1.252 131 D CA 0.043 54.048 54.000 0.007 0.000 0.895 131 D CB 0.380 41.190 40.800 0.016 0.000 1.097 131 D HN 0.227 nan 8.370 nan 0.000 0.489 132 R N 2.579 123.083 120.500 0.007 0.000 2.339 132 R HA 0.062 4.399 4.340 -0.006 0.000 0.199 132 R C 0.552 176.865 176.300 0.022 0.000 1.018 132 R CA 0.123 56.228 56.100 0.008 0.000 1.036 132 R CB 0.216 30.517 30.300 0.000 0.000 0.899 132 R HN 0.241 nan 8.270 nan 0.000 0.473 133 R N 1.217 121.732 120.500 0.024 0.000 2.449 133 R HA 0.081 4.418 4.340 -0.006 0.000 0.296 133 R C -0.243 176.096 176.300 0.065 0.000 1.047 133 R CA 0.002 56.121 56.100 0.032 0.000 1.018 133 R CB 0.860 31.161 30.300 0.002 0.000 0.962 133 R HN -0.052 nan 8.270 nan 0.000 0.428 134 V N 1.139 121.114 119.914 0.103 0.000 2.823 134 V HA 0.535 4.651 4.120 -0.006 0.000 0.312 134 V C 0.042 176.245 176.094 0.180 0.000 1.072 134 V CA -1.172 61.233 62.300 0.175 0.000 0.937 134 V CB 1.909 33.876 31.823 0.240 0.000 1.013 134 V HN 0.560 nan 8.190 nan 0.000 0.430 135 I N 3.538 124.235 120.570 0.213 0.000 2.416 135 I HA 0.440 4.606 4.170 -0.006 0.000 0.288 135 I C 0.571 176.743 176.117 0.092 0.000 1.051 135 I CA 0.511 61.925 61.300 0.191 0.000 1.375 135 I CB 1.440 39.621 38.000 0.301 0.000 1.407 135 I HN 0.867 nan 8.210 nan 0.000 0.516 136 S N 7.313 123.072 115.700 0.098 0.000 2.519 136 S HA 0.780 5.246 4.470 -0.006 0.000 0.309 136 S C -0.652 173.956 174.600 0.013 0.000 1.100 136 S CA -0.822 57.367 58.200 -0.017 0.000 1.059 136 S CB 0.805 64.182 63.200 0.295 0.000 1.008 136 S HN 0.688 nan 8.310 nan 0.000 0.478 137 R N 2.850 123.139 120.500 -0.352 0.000 2.774 137 R HA 0.621 4.958 4.340 -0.006 0.000 0.272 137 R C -1.278 174.458 176.300 -0.941 0.000 1.000 137 R CA -1.057 54.728 56.100 -0.526 0.000 0.906 137 R CB 1.023 31.194 30.300 -0.215 0.000 1.227 137 R HN 0.514 nan 8.270 nan 0.000 0.468 138 N N 1.137 119.061 118.700 -1.292 0.000 2.310 138 N HA 0.347 5.083 4.740 -0.006 0.000 0.292 138 N C -1.713 173.494 175.510 -0.505 0.000 1.049 138 N CA -0.496 51.883 53.050 -1.120 0.000 0.849 138 N CB 2.134 39.446 38.487 -1.958 0.000 1.532 138 N HN 0.700 nan 8.380 nan 0.000 0.479 139 Y N 0.488 120.567 120.300 -0.368 0.000 2.588 139 Y HA 0.566 5.111 4.550 -0.009 0.000 0.343 139 Y C -1.336 174.492 175.900 -0.120 0.000 1.065 139 Y CA -1.129 56.851 58.100 -0.200 0.000 1.038 139 Y CB 0.807 39.180 38.460 -0.145 0.000 1.297 139 Y HN 0.220 nan 8.280 nan 0.000 0.467 140 N N 1.889 120.634 118.700 0.074 0.000 2.443 140 N HA 0.471 5.207 4.740 -0.006 0.000 0.295 140 N C -1.109 174.497 175.510 0.159 0.000 1.076 140 N CA -0.494 52.582 53.050 0.043 0.000 0.919 140 N CB 2.000 40.504 38.487 0.028 0.000 1.176 140 N HN 0.727 nan 8.380 nan 0.000 0.487 141 I N 2.836 123.476 120.570 0.117 0.000 2.331 141 I HA 0.294 4.460 4.170 -0.006 0.000 0.292 141 I C -0.037 176.134 176.117 0.090 0.000 0.998 141 I CA -0.552 60.830 61.300 0.136 0.000 1.267 141 I CB 0.899 38.981 38.000 0.138 0.000 1.386 141 I HN 0.178 nan 8.210 nan 0.000 0.476 142 I N 6.020 126.644 120.570 0.091 0.000 2.354 142 I HA 0.340 4.506 4.170 -0.006 0.000 0.292 142 I C -0.503 175.688 176.117 0.123 0.000 0.989 142 I CA -0.441 60.906 61.300 0.079 0.000 1.188 142 I CB 1.080 39.111 38.000 0.052 0.000 1.342 142 I HN 0.592 nan 8.210 nan 0.000 0.457 143 H N 6.225 125.287 119.070 -0.014 0.000 2.771 143 H HA 0.452 5.005 4.556 -0.006 0.000 0.361 143 H C -0.265 175.044 175.328 -0.032 0.000 1.108 143 H CA -0.566 55.466 56.048 -0.026 0.000 1.201 143 H CB 1.266 30.997 29.762 -0.052 0.000 1.681 143 H HN 0.503 nan 8.280 nan 0.000 0.534 144 R N 3.398 123.603 120.500 -0.491 0.000 3.405 144 R HA -0.212 4.124 4.340 -0.006 0.000 0.258 144 R C 0.840 177.052 176.300 -0.148 0.000 1.030 144 R CA 0.983 56.880 56.100 -0.338 0.000 0.691 144 R CB -2.120 27.952 30.300 -0.380 0.000 1.093 144 R HN 1.228 nan 8.270 nan 0.000 0.448 145 G N -0.598 108.147 108.800 -0.091 0.000 2.168 145 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.263 145 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.263 145 G C 0.058 174.941 174.900 -0.028 0.000 0.977 145 G CA 1.177 46.249 45.100 -0.046 0.000 0.659 145 G HN 0.422 nan 8.290 nan 0.000 0.533 146 K N -0.332 120.053 120.400 -0.025 0.000 2.395 146 K HA 0.601 4.918 4.320 -0.006 0.000 0.247 146 K C 0.097 176.705 176.600 0.014 0.000 0.973 146 K CA -1.034 55.249 56.287 -0.008 0.000 0.828 146 K CB 2.709 35.200 32.500 -0.016 0.000 1.272 146 K HN 0.030 nan 8.250 nan 0.000 0.439 147 V N 3.023 122.945 119.914 0.013 0.000 2.540 147 V HA -0.084 4.033 4.120 -0.006 0.000 0.297 147 V C 1.244 177.351 176.094 0.023 0.000 1.024 147 V CA 0.323 62.636 62.300 0.021 0.000 1.105 147 V CB 0.304 32.134 31.823 0.011 0.000 0.938 147 V HN 0.658 nan 8.190 nan 0.000 0.482 148 L N 6.500 127.742 121.223 0.033 0.000 2.286 148 L HA 0.477 4.813 4.340 -0.006 0.000 0.203 148 L C 0.449 177.328 176.870 0.015 0.000 1.068 148 L CA 1.523 56.367 54.840 0.008 0.000 0.811 148 L CB 0.393 42.449 42.059 -0.005 0.000 0.989 148 L HN 0.554 nan 8.230 nan 0.000 0.467 149 I N 0.106 120.694 120.570 0.029 0.000 2.644 149 I HA 0.227 4.393 4.170 -0.006 0.000 0.291 149 I C -1.053 175.059 176.117 -0.009 0.000 1.180 149 I CA -0.557 60.760 61.300 0.029 0.000 1.040 149 I CB 1.775 39.792 38.000 0.029 0.000 1.255 149 I HN -0.021 nan 8.210 nan 0.000 0.422 150 N N 6.677 125.385 118.700 0.013 0.000 2.419 150 N HA 0.576 5.312 4.740 -0.006 0.000 0.277 150 N C -1.476 173.968 175.510 -0.111 0.000 1.006 150 N CA -0.296 52.719 53.050 -0.057 0.000 0.923 150 N CB 1.402 39.892 38.487 0.005 0.000 1.140 150 N HN 0.525 nan 8.380 nan 0.000 0.488 151 I N 2.084 122.404 120.570 -0.415 0.000 2.406 151 I HA 0.185 4.352 4.170 -0.006 0.000 0.290 151 I C -0.161 175.632 176.117 -0.540 0.000 0.999 151 I CA -0.490 60.507 61.300 -0.505 0.000 1.124 151 I CB 2.113 39.671 38.000 -0.736 0.000 1.289 151 I HN 0.316 nan 8.210 nan 0.000 0.441 152 T N 5.335 119.686 114.554 -0.338 0.000 2.771 152 T HA 0.453 4.799 4.350 -0.006 0.000 0.281 152 T C -0.538 173.906 174.700 -0.427 0.000 0.982 152 T CA -0.644 61.214 62.100 -0.403 0.000 0.978 152 T CB 1.050 69.818 68.868 -0.166 0.000 0.930 152 T HN 0.469 nan 8.240 nan 0.000 0.447 153 E N 1.633 121.453 120.200 -0.634 0.000 2.248 153 E HA 0.519 4.865 4.350 -0.006 0.000 0.267 153 E C -1.337 174.648 176.600 -1.026 0.000 0.877 153 E CA -0.670 55.342 56.400 -0.648 0.000 0.759 153 E CB 1.734 31.075 29.700 -0.600 0.000 1.182 153 E HN 0.445 nan 8.360 nan 0.000 0.418 154 F N 2.285 122.002 119.950 -0.387 0.000 2.477 154 F HA 0.444 4.964 4.527 -0.011 0.000 0.335 154 F C -0.738 174.934 175.800 -0.214 0.000 1.130 154 F CA -0.795 57.041 58.000 -0.272 0.000 0.948 154 F CB 0.788 39.766 39.000 -0.037 0.000 1.154 154 F HN 0.325 nan 8.300 nan 0.000 0.439 155 F N 4.346 124.463 119.950 0.278 0.000 2.375 155 F HA 0.418 4.939 4.527 -0.011 0.000 0.361 155 F C -2.293 173.676 175.800 0.282 0.000 1.117 155 F CA -3.754 54.410 58.000 0.273 0.000 1.037 155 F CB 0.931 39.996 39.000 0.107 0.000 1.192 155 F HN 0.177 nan 8.300 nan 0.000 0.452 156 P HA 0.095 nan 4.420 nan 0.000 0.269 156 P C 0.746 178.269 177.300 0.371 0.000 1.252 156 P CA 0.124 63.394 63.100 0.284 0.000 0.780 156 P CB 0.695 32.469 31.700 0.125 0.000 0.829 157 M N 2.763 122.528 119.600 0.275 0.000 2.149 157 M HA -0.216 4.260 4.480 -0.006 0.000 0.261 157 M C 1.908 178.443 176.300 0.392 0.000 1.064 157 M CA 2.214 57.680 55.300 0.276 0.000 1.102 157 M CB -0.579 31.970 32.600 -0.086 0.000 1.369 157 M HN 0.415 nan 8.290 nan 0.000 0.408 158 E N 0.030 120.346 120.200 0.193 0.000 2.338 158 E HA -0.165 4.181 4.350 -0.006 0.000 0.197 158 E C 1.686 178.320 176.600 0.056 0.000 1.007 158 E CA 0.744 57.219 56.400 0.126 0.000 0.849 158 E CB -0.279 29.448 29.700 0.046 0.000 0.774 158 E HN 0.482 nan 8.360 nan 0.000 0.506 159 R N -0.475 120.011 120.500 -0.024 0.000 2.307 159 R HA 0.135 4.471 4.340 -0.006 0.000 0.199 159 R C -0.210 175.897 176.300 -0.321 0.000 1.000 159 R CA 0.386 56.282 56.100 -0.340 0.000 1.023 159 R CB 0.072 29.861 30.300 -0.851 0.000 0.908 159 R HN 0.117 nan 8.270 nan 0.000 0.473 160 F N 0.000 120.033 119.950 0.138 0.000 2.286 160 F HA 0.000 4.572 4.527 0.076 0.000 0.279 160 F CA 0.000 58.040 58.000 0.067 0.000 1.383 160 F CB 0.000 39.024 39.000 0.040 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574