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 3f9n_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXGEVQLA VNRVTEEAVA VKIVDMKXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE GNIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPLK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.513 176.600 -0.145 0.000 1.382 7 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 7 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 8 D N -0.065 120.215 120.400 -0.200 0.000 10.535 8 D HA -0.019 4.348 4.640 -0.456 0.000 0.281 8 D C -1.858 174.300 176.300 -0.237 0.000 2.991 8 D CA 0.150 54.091 54.000 -0.098 0.000 2.873 8 D CB -0.468 40.311 40.800 -0.035 0.000 1.509 8 D HN 0.314 nan 8.370 nan 0.000 0.887 9 W N 1.759 123.049 121.300 -0.017 0.000 2.417 9 W HA 0.459 4.879 4.660 -0.400 0.000 0.317 9 W C 0.380 176.898 176.519 -0.001 0.000 1.121 9 W CA -0.277 57.068 57.345 -0.000 0.000 1.208 9 W CB 0.797 30.279 29.460 0.037 0.000 1.253 9 W HN 0.022 nan 8.180 nan 0.000 0.533 10 D N 2.225 122.728 120.400 0.172 0.000 2.192 10 D HA 0.262 4.629 4.640 -0.456 0.000 0.246 10 D C -0.866 175.503 176.300 0.116 0.000 1.042 10 D CA -0.705 53.357 54.000 0.104 0.000 0.847 10 D CB 2.167 42.989 40.800 0.036 0.000 1.186 10 D HN 0.048 nan 8.370 nan 0.000 0.461 11 L N 2.882 124.156 121.223 0.085 0.000 2.356 11 L HA 0.050 4.117 4.340 -0.456 0.000 0.282 11 L C 1.416 178.307 176.870 0.034 0.000 1.132 11 L CA 0.094 54.971 54.840 0.061 0.000 0.923 11 L CB 0.801 42.892 42.059 0.054 0.000 1.278 11 L HN 0.303 nan 8.230 nan 0.000 0.436 12 V N 3.715 123.641 119.914 0.021 0.000 2.667 12 V HA -0.024 3.822 4.120 -0.456 0.000 0.252 12 V C 0.555 176.650 176.094 0.003 0.000 1.065 12 V CA 1.715 64.018 62.300 0.005 0.000 1.083 12 V CB -0.189 31.629 31.823 -0.010 0.000 0.692 12 V HN 0.979 nan 8.190 nan 0.000 0.468 13 Q N -1.927 117.873 119.800 0.000 0.000 2.900 13 Q HA 0.297 4.364 4.340 -0.456 0.000 0.297 13 Q C -1.085 174.921 176.000 0.010 0.000 0.889 13 Q CA -0.567 55.240 55.803 0.007 0.000 0.777 13 Q CB 0.736 29.480 28.738 0.010 0.000 1.518 13 Q HN 0.031 nan 8.270 nan 0.000 0.430 14 T N 1.973 116.537 114.554 0.017 0.000 2.749 14 T HA 0.343 4.420 4.350 -0.456 0.000 0.295 14 T C 0.739 175.458 174.700 0.030 0.000 0.936 14 T CA -0.399 61.712 62.100 0.019 0.000 1.060 14 T CB 0.329 69.206 68.868 0.014 0.000 0.904 14 T HN 0.499 nan 8.240 nan 0.000 0.500 15 L N 2.268 123.514 121.223 0.038 0.000 2.162 15 L HA 0.354 4.421 4.340 -0.456 0.000 0.205 15 L C 1.435 178.328 176.870 0.039 0.000 1.086 15 L CA 0.259 55.138 54.840 0.064 0.000 0.778 15 L CB -0.169 41.950 42.059 0.100 0.000 0.928 15 L HN 0.774 nan 8.230 nan 0.000 0.446 22 E N -2.062 118.112 120.200 -0.043 0.000 2.460 22 E HA 0.711 4.787 4.350 -0.456 0.000 0.277 22 E C -1.763 174.820 176.600 -0.027 0.000 1.010 22 E CA -1.045 55.338 56.400 -0.028 0.000 0.838 22 E CB 2.417 32.106 29.700 -0.018 0.000 1.448 22 E HN 0.530 nan 8.360 nan 0.000 0.462 23 V N 0.906 120.812 119.914 -0.013 0.000 2.482 23 V HA 0.330 4.177 4.120 -0.456 0.000 0.295 23 V C -0.808 175.288 176.094 0.003 0.000 1.026 23 V CA -0.571 61.725 62.300 -0.008 0.000 0.856 23 V CB 1.285 33.114 31.823 0.008 0.000 1.001 23 V HN 0.608 nan 8.190 nan 0.000 0.424 24 Q N 2.356 122.151 119.800 -0.008 0.000 2.248 24 Q HA 0.661 4.727 4.340 -0.456 0.000 0.263 24 Q C -1.033 174.957 176.000 -0.017 0.000 1.007 24 Q CA -0.860 54.941 55.803 -0.003 0.000 0.877 24 Q CB 2.178 30.919 28.738 0.005 0.000 1.315 24 Q HN 0.640 nan 8.270 nan 0.000 0.454 25 L N 2.202 123.407 121.223 -0.029 0.000 2.260 25 L HA 0.659 4.725 4.340 -0.456 0.000 0.289 25 L C -1.278 175.570 176.870 -0.038 0.000 1.057 25 L CA 0.054 54.836 54.840 -0.096 0.000 0.811 25 L CB 0.585 42.530 42.059 -0.190 0.000 1.184 25 L HN 0.624 nan 8.230 nan 0.000 0.429 26 A N 5.236 128.066 122.820 0.016 0.000 2.317 26 A HA 0.801 4.847 4.320 -0.456 0.000 0.327 26 A C -1.076 176.714 177.584 0.342 0.000 1.178 26 A CA -0.535 51.613 52.037 0.185 0.000 0.817 26 A CB 1.259 20.376 19.000 0.196 0.000 1.189 26 A HN 0.555 nan 8.150 nan 0.000 0.489 27 V N 3.292 123.404 119.914 0.330 0.000 2.588 27 V HA 0.278 4.125 4.120 -0.456 0.000 0.304 27 V C 0.020 176.037 176.094 -0.129 0.000 1.042 27 V CA -1.098 61.294 62.300 0.152 0.000 0.877 27 V CB 1.831 33.660 31.823 0.011 0.000 0.996 27 V HN 0.968 nan 8.190 nan 0.000 0.425 28 N N 3.918 122.221 118.700 -0.663 0.000 2.483 28 N HA 0.070 4.537 4.740 -0.456 0.000 0.264 28 N C 1.398 176.600 175.510 -0.514 0.000 1.197 28 N CA -0.123 52.243 53.050 -1.140 0.000 0.927 28 N CB 1.094 38.742 38.487 -1.399 0.000 1.065 28 N HN 0.822 nan 8.380 nan 0.000 0.461 29 R N 3.184 123.434 120.500 -0.417 0.000 2.148 29 R HA -0.056 4.010 4.340 -0.456 0.000 0.227 29 R C 0.629 176.809 176.300 -0.201 0.000 1.103 29 R CA 1.178 57.140 56.100 -0.229 0.000 0.983 29 R CB -0.108 30.094 30.300 -0.164 0.000 0.874 29 R HN 0.394 nan 8.270 nan 0.000 0.451 30 V N 1.113 120.879 119.914 -0.246 0.000 2.326 30 V HA -0.137 3.710 4.120 -0.456 0.000 0.238 30 V C 2.541 178.534 176.094 -0.169 0.000 1.038 30 V CA 2.057 64.249 62.300 -0.181 0.000 1.032 30 V CB -0.121 31.600 31.823 -0.170 0.000 0.675 30 V HN 0.642 nan 8.190 nan 0.000 0.467 31 T N -2.446 111.978 114.554 -0.218 0.000 3.023 31 T HA -0.066 4.011 4.350 -0.456 0.000 0.266 31 T C 0.868 175.481 174.700 -0.145 0.000 1.093 31 T CA 1.010 63.010 62.100 -0.166 0.000 1.129 31 T CB -0.220 68.546 68.868 -0.171 0.000 0.899 31 T HN 0.657 nan 8.240 nan 0.000 0.491 32 E N 0.204 120.290 120.200 -0.191 0.000 3.286 32 E HA -0.166 3.910 4.350 -0.456 0.000 0.292 32 E C -0.335 176.213 176.600 -0.086 0.000 0.928 32 E CA 0.553 56.876 56.400 -0.129 0.000 0.982 32 E CB -1.984 27.673 29.700 -0.071 0.000 1.500 32 E HN 0.741 nan 8.360 nan 0.000 0.441 33 E N 0.166 120.290 120.200 -0.127 0.000 2.373 33 E HA 0.455 4.532 4.350 -0.456 0.000 0.263 33 E C -0.085 176.603 176.600 0.147 0.000 1.073 33 E CA 0.317 56.726 56.400 0.014 0.000 0.894 33 E CB 0.947 30.669 29.700 0.036 0.000 1.008 33 E HN 0.295 nan 8.360 nan 0.000 0.420 34 A N 1.778 124.754 122.820 0.261 0.000 2.354 34 A HA 0.725 4.772 4.320 -0.456 0.000 0.321 34 A C -0.920 176.875 177.584 0.351 0.000 1.125 34 A CA -0.643 51.564 52.037 0.283 0.000 0.799 34 A CB 1.407 20.413 19.000 0.009 0.000 1.293 34 A HN 0.433 nan 8.150 nan 0.000 0.452 35 V N -1.935 118.130 119.914 0.251 0.000 3.000 35 V HA 0.853 4.700 4.120 -0.456 0.000 0.300 35 V C -0.265 175.898 176.094 0.115 0.000 1.251 35 V CA -0.332 62.102 62.300 0.223 0.000 0.972 35 V CB 1.106 32.971 31.823 0.071 0.000 1.065 35 V HN 2.057 nan 8.190 nan 0.000 0.431 36 A N 3.516 126.440 122.820 0.174 0.000 2.328 36 A HA 0.811 4.857 4.320 -0.456 0.000 0.284 36 A C -0.264 177.276 177.584 -0.073 0.000 1.160 36 A CA -0.485 51.602 52.037 0.083 0.000 0.818 36 A CB 0.979 20.080 19.000 0.169 0.000 1.087 36 A HN 1.654 nan 8.150 nan 0.000 0.504 37 V N 3.567 123.379 119.914 -0.171 0.000 2.378 37 V HA 0.327 4.174 4.120 -0.456 0.000 0.288 37 V C 0.212 176.203 176.094 -0.172 0.000 1.016 37 V CA -0.662 61.414 62.300 -0.374 0.000 0.840 37 V CB 1.365 32.889 31.823 -0.499 0.000 0.994 37 V HN 0.891 nan 8.190 nan 0.000 0.431 38 K N 4.705 125.021 120.400 -0.140 0.000 2.253 38 K HA 0.545 4.592 4.320 -0.456 0.000 0.277 38 K C -1.039 175.502 176.600 -0.099 0.000 1.053 38 K CA -0.650 55.596 56.287 -0.068 0.000 0.892 38 K CB 0.834 33.326 32.500 -0.013 0.000 1.102 38 K HN 0.574 nan 8.250 nan 0.000 0.469 39 I N 5.137 125.634 120.570 -0.122 0.000 2.291 39 I HA 0.068 3.964 4.170 -0.456 0.000 0.292 39 I C -0.515 175.487 176.117 -0.192 0.000 1.064 39 I CA -0.394 60.759 61.300 -0.245 0.000 1.269 39 I CB 1.391 39.271 38.000 -0.201 0.000 1.418 39 I HN 0.207 nan 8.210 nan 0.000 0.485 40 V N 5.464 125.255 119.914 -0.205 0.000 2.288 40 V HA 0.160 4.007 4.120 -0.456 0.000 0.266 40 V C 0.305 176.322 176.094 -0.128 0.000 1.048 40 V CA -0.682 61.543 62.300 -0.124 0.000 0.842 40 V CB 0.635 32.414 31.823 -0.073 0.000 1.064 40 V HN 0.556 nan 8.190 nan 0.000 0.472 41 D N 4.714 125.049 120.400 -0.107 0.000 2.482 41 D HA 0.083 4.450 4.640 -0.456 0.000 0.244 41 D C 1.254 177.521 176.300 -0.054 0.000 1.242 41 D CA 0.247 54.197 54.000 -0.083 0.000 1.097 41 D CB 0.729 41.491 40.800 -0.063 0.000 1.109 41 D HN 0.498 nan 8.370 nan 0.000 0.510 42 M N 1.297 120.867 119.600 -0.049 0.000 2.419 42 M HA -0.208 3.998 4.480 -0.456 0.000 0.260 42 M C 1.088 177.375 176.300 -0.021 0.000 1.073 42 M CA 1.382 56.664 55.300 -0.029 0.000 1.056 42 M CB 0.187 32.777 32.600 -0.017 0.000 1.394 42 M HN 0.045 nan 8.290 nan 0.000 0.444 52 I N 3.067 123.619 120.570 -0.031 0.000 2.145 52 I HA -0.197 3.700 4.170 -0.456 0.000 0.244 52 I C 2.285 178.374 176.117 -0.047 0.000 1.075 52 I CA 1.947 63.229 61.300 -0.031 0.000 1.332 52 I CB -0.545 37.443 38.000 -0.020 0.000 1.033 52 I HN 0.491 nan 8.210 nan 0.000 0.410 53 K N 0.508 120.884 120.400 -0.041 0.000 2.025 53 K HA -0.172 3.875 4.320 -0.456 0.000 0.207 53 K C 2.252 178.806 176.600 -0.077 0.000 1.049 53 K CA 1.646 57.902 56.287 -0.052 0.000 0.933 53 K CB -0.337 32.143 32.500 -0.033 0.000 0.714 53 K HN 0.208 nan 8.250 nan 0.000 0.438 54 K N 0.303 120.665 120.400 -0.064 0.000 2.097 54 K HA -0.173 3.873 4.320 -0.456 0.000 0.205 54 K C 2.044 178.591 176.600 -0.088 0.000 1.050 54 K CA 1.607 57.853 56.287 -0.069 0.000 0.938 54 K CB -0.027 32.445 32.500 -0.047 0.000 0.718 54 K HN 0.304 nan 8.250 nan 0.000 0.442 55 E N 0.648 120.802 120.200 -0.077 0.000 2.077 55 E HA -0.193 3.883 4.350 -0.456 0.000 0.193 55 E C 1.884 178.363 176.600 -0.202 0.000 0.989 55 E CA 1.162 57.514 56.400 -0.080 0.000 0.800 55 E CB -0.010 29.667 29.700 -0.039 0.000 0.746 55 E HN 0.289 nan 8.360 nan 0.000 0.452 56 I N 0.386 120.816 120.570 -0.234 0.000 2.286 56 I HA -0.254 3.642 4.170 -0.456 0.000 0.245 56 I C 2.759 178.620 176.117 -0.426 0.000 1.104 56 I CA 0.558 61.615 61.300 -0.405 0.000 1.397 56 I CB -0.273 37.493 38.000 -0.391 0.000 1.072 56 I HN 0.398 nan 8.210 nan 0.000 0.417 57 C N 1.390 120.535 119.300 -0.259 0.000 2.413 57 C HA -0.179 4.008 4.460 -0.456 0.000 0.277 57 C C 2.755 177.618 174.990 -0.212 0.000 1.228 57 C CA 0.978 59.883 59.018 -0.189 0.000 1.731 57 C CB -0.844 26.824 27.740 -0.119 0.000 2.042 57 C HN 0.412 nan 8.230 nan 0.000 0.468 58 I N 1.265 121.710 120.570 -0.208 0.000 2.163 58 I HA -0.206 3.691 4.170 -0.456 0.000 0.243 58 I C 2.439 178.336 176.117 -0.366 0.000 1.085 58 I CA 1.756 62.922 61.300 -0.223 0.000 1.347 58 I CB -0.701 37.209 38.000 -0.150 0.000 1.044 58 I HN 0.488 nan 8.210 nan 0.000 0.408 59 N N 0.752 119.144 118.700 -0.513 0.000 2.205 59 N HA -0.182 4.285 4.740 -0.456 0.000 0.186 59 N C 1.746 176.904 175.510 -0.587 0.000 1.015 59 N CA 1.108 53.727 53.050 -0.718 0.000 0.862 59 N CB -0.069 37.709 38.487 -1.182 0.000 0.986 59 N HN 0.245 nan 8.380 nan 0.000 0.429 60 K N 0.820 120.933 120.400 -0.479 0.000 2.209 60 K HA 0.007 4.053 4.320 -0.456 0.000 0.204 60 K C 1.831 178.408 176.600 -0.039 0.000 1.048 60 K CA 0.705 56.917 56.287 -0.124 0.000 0.940 60 K CB -0.209 32.260 32.500 -0.051 0.000 0.729 60 K HN 0.381 nan 8.250 nan 0.000 0.451 61 M N 0.353 119.896 119.600 -0.096 0.000 2.558 61 M HA 0.041 4.248 4.480 -0.456 0.000 0.255 61 M C 0.451 176.760 176.300 0.016 0.000 1.113 61 M CA 0.472 55.751 55.300 -0.036 0.000 1.097 61 M CB -0.014 32.548 32.600 -0.064 0.000 1.426 61 M HN -0.140 nan 8.290 nan 0.000 0.488 62 L N 1.330 122.538 121.223 -0.025 0.000 2.326 62 L HA 0.320 4.387 4.340 -0.456 0.000 0.278 62 L C -0.195 176.731 176.870 0.093 0.000 1.092 62 L CA -0.396 54.484 54.840 0.066 0.000 0.810 62 L CB 0.396 42.384 42.059 -0.119 0.000 1.153 62 L HN 0.131 nan 8.230 nan 0.000 0.439 63 N N 2.223 120.990 118.700 0.111 0.000 2.932 63 N HA 0.261 4.728 4.740 -0.456 0.000 0.242 63 N C -1.448 173.924 175.510 -0.230 0.000 1.351 63 N CA -0.382 52.660 53.050 -0.013 0.000 0.785 63 N CB 0.607 39.121 38.487 0.045 0.000 1.501 63 N HN 0.652 nan 8.380 nan 0.000 0.584 64 H N 1.722 120.558 119.070 -0.390 0.000 3.079 64 H HA 0.163 4.445 4.556 -0.457 0.000 0.356 64 H C 0.219 175.411 175.328 -0.227 0.000 1.221 64 H CA -0.380 55.363 56.048 -0.508 0.000 1.185 64 H CB 1.749 30.856 29.762 -1.093 0.000 1.882 64 H HN 0.521 nan 8.280 nan 0.000 0.543 65 E N 2.562 122.402 120.200 -0.600 0.000 2.333 65 E HA -0.148 3.929 4.350 -0.456 0.000 0.198 65 E C -0.188 176.368 176.600 -0.074 0.000 1.007 65 E CA 1.150 57.380 56.400 -0.283 0.000 0.845 65 E CB -0.121 29.400 29.700 -0.298 0.000 0.766 65 E HN 0.494 nan 8.360 nan 0.000 0.507 66 N N 0.182 118.959 118.700 0.129 0.000 2.321 66 N HA 0.183 4.649 4.740 -0.456 0.000 0.242 66 N C -1.232 174.401 175.510 0.205 0.000 1.141 66 N CA -0.136 53.037 53.050 0.204 0.000 0.864 66 N CB 1.457 40.088 38.487 0.239 0.000 1.100 66 N HN -0.115 nan 8.380 nan 0.000 0.510 67 V N 0.869 120.892 119.914 0.182 0.000 2.638 67 V HA 0.266 4.112 4.120 -0.456 0.000 0.306 67 V C 0.189 176.376 176.094 0.154 0.000 1.052 67 V CA -1.034 61.393 62.300 0.212 0.000 0.885 67 V CB 2.291 34.250 31.823 0.228 0.000 0.999 67 V HN -0.165 nan 8.190 nan 0.000 0.424 68 V N 4.494 124.523 119.914 0.192 0.000 2.539 68 V HA -0.019 3.828 4.120 -0.456 0.000 0.300 68 V C 0.725 176.864 176.094 0.075 0.000 1.019 68 V CA 0.253 62.628 62.300 0.126 0.000 1.160 68 V CB 0.273 32.186 31.823 0.149 0.000 0.901 68 V HN 0.817 nan 8.190 nan 0.000 0.481 69 K N 4.125 124.508 120.400 -0.028 0.000 2.436 69 K HA 0.177 4.224 4.320 -0.456 0.000 0.275 69 K C -0.528 175.929 176.600 -0.237 0.000 0.999 69 K CA -0.013 56.191 56.287 -0.138 0.000 0.980 69 K CB 0.311 32.677 32.500 -0.224 0.000 0.919 69 K HN 0.508 nan 8.250 nan 0.000 0.484 70 F N 4.810 124.587 119.950 -0.289 0.000 2.388 70 F HA 0.239 4.523 4.527 -0.406 0.000 0.358 70 F C -0.361 175.332 175.800 -0.178 0.000 1.122 70 F CA -0.537 57.335 58.000 -0.213 0.000 1.056 70 F CB 0.493 39.445 39.000 -0.080 0.000 1.155 70 F HN 0.593 nan 8.300 nan 0.000 0.461 71 Y N 3.910 123.971 120.300 -0.398 0.000 2.301 71 Y HA 0.483 4.750 4.550 -0.473 0.000 0.295 71 Y C 1.508 177.063 175.900 -0.575 0.000 1.119 71 Y CA 0.218 58.114 58.100 -0.341 0.000 1.162 71 Y CB -0.458 37.898 38.460 -0.174 0.000 1.046 71 Y HN 0.662 nan 8.280 nan 0.000 0.538 72 G N -1.504 106.786 108.800 -0.850 0.000 2.324 72 G HA2 0.378 4.064 3.960 -0.456 0.000 0.293 72 G HA3 0.378 4.064 3.960 -0.456 0.000 0.293 72 G C -1.808 173.004 174.900 -0.148 0.000 1.297 72 G CA -0.590 44.161 45.100 -0.583 0.000 0.853 72 G HN 0.402 nan 8.290 nan 0.000 0.535 73 H N -1.527 117.578 119.070 0.058 0.000 2.908 73 H HA 0.918 5.219 4.556 -0.424 0.000 0.350 73 H C -0.419 175.034 175.328 0.209 0.000 1.217 73 H CA -1.201 55.006 56.048 0.264 0.000 1.168 73 H CB 2.312 32.285 29.762 0.352 0.000 1.891 73 H HN 0.585 nan 8.280 nan 0.000 0.566 74 R N 0.547 121.190 120.500 0.239 0.000 2.658 74 R HA 0.175 4.242 4.340 -0.456 0.000 0.287 74 R C 0.199 176.668 176.300 0.283 0.000 1.209 74 R CA -0.545 55.635 56.100 0.133 0.000 1.046 74 R CB 1.220 31.611 30.300 0.152 0.000 1.247 74 R HN 0.918 nan 8.270 nan 0.000 0.405 75 R N 1.506 122.110 120.500 0.173 0.000 2.064 75 R HA -0.067 4.000 4.340 -0.456 0.000 0.228 75 R C -0.163 176.276 176.300 0.232 0.000 1.144 75 R CA 0.729 56.942 56.100 0.190 0.000 0.932 75 R CB -0.112 30.261 30.300 0.121 0.000 0.833 75 R HN 0.656 nan 8.270 nan 0.000 0.429 76 E N 0.896 121.196 120.200 0.168 0.000 2.222 76 E HA -0.261 3.815 4.350 -0.456 0.000 0.189 76 E C 0.247 176.944 176.600 0.162 0.000 1.415 76 E CA 0.281 56.778 56.400 0.161 0.000 0.689 76 E CB -1.229 28.585 29.700 0.189 0.000 1.107 76 E HN 0.688 nan 8.360 nan 0.000 0.350 77 G N 1.178 110.040 108.800 0.103 0.000 2.669 77 G HA2 -0.367 3.320 3.960 -0.456 0.000 0.250 77 G HA3 -0.367 3.320 3.960 -0.456 0.000 0.250 77 G C 0.420 175.356 174.900 0.061 0.000 1.247 77 G CA 0.298 45.444 45.100 0.077 0.000 0.958 77 G HN 0.383 nan 8.290 nan 0.000 0.559 78 N N 0.264 118.991 118.700 0.046 0.000 2.414 78 N HA 0.310 4.777 4.740 -0.456 0.000 0.177 78 N C 0.854 176.352 175.510 -0.020 0.000 1.062 78 N CA 0.363 53.422 53.050 0.016 0.000 0.890 78 N CB 0.361 38.853 38.487 0.009 0.000 1.070 78 N HN 0.542 nan 8.380 nan 0.000 0.454 79 I N 1.679 122.225 120.570 -0.039 0.000 2.363 79 I HA 0.069 3.966 4.170 -0.456 0.000 0.292 79 I C 0.157 176.082 176.117 -0.320 0.000 1.075 79 I CA -0.380 60.790 61.300 -0.216 0.000 1.333 79 I CB 0.661 38.488 38.000 -0.289 0.000 1.415 79 I HN 0.079 nan 8.210 nan 0.000 0.502 80 Q N 6.117 125.762 119.800 -0.259 0.000 2.288 80 Q HA 0.265 4.331 4.340 -0.456 0.000 0.254 80 Q C -1.716 174.114 176.000 -0.284 0.000 0.932 80 Q CA 0.087 55.818 55.803 -0.120 0.000 0.902 80 Q CB 0.756 29.492 28.738 -0.003 0.000 1.203 80 Q HN 0.417 nan 8.270 nan 0.000 0.415 81 Y N 3.641 124.011 120.300 0.115 0.000 2.328 81 Y HA 0.429 4.713 4.550 -0.443 0.000 0.333 81 Y C -0.998 174.994 175.900 0.153 0.000 0.958 81 Y CA -0.919 57.221 58.100 0.068 0.000 1.167 81 Y CB 1.078 39.602 38.460 0.106 0.000 1.151 81 Y HN 0.478 nan 8.280 nan 0.000 0.470 82 L N 4.242 125.562 121.223 0.162 0.000 2.295 82 L HA 0.456 4.523 4.340 -0.456 0.000 0.285 82 L C -1.043 175.842 176.870 0.026 0.000 1.035 82 L CA -0.515 54.478 54.840 0.254 0.000 0.806 82 L CB 0.463 42.674 42.059 0.253 0.000 1.214 82 L HN 0.424 nan 8.230 nan 0.000 0.426 83 F N 4.743 124.719 119.950 0.043 0.000 2.361 83 F HA 0.588 5.040 4.527 -0.125 0.000 0.364 83 F C -0.161 175.634 175.800 -0.009 0.000 1.117 83 F CA -0.319 57.679 58.000 -0.003 0.000 1.071 83 F CB 0.765 39.718 39.000 -0.079 0.000 1.188 83 F HN 0.165 nan 8.300 nan 0.000 0.464 84 L N 1.872 123.178 121.223 0.138 0.000 2.354 84 L HA 0.435 4.502 4.340 -0.456 0.000 0.264 84 L C -0.030 176.879 176.870 0.064 0.000 1.008 84 L CA -1.221 53.631 54.840 0.019 0.000 0.819 84 L CB 1.909 44.028 42.059 0.099 0.000 1.339 84 L HN 0.466 nan 8.230 nan 0.000 0.420 85 E N 1.185 121.307 120.200 -0.130 0.000 2.529 85 E HA -0.115 3.962 4.350 -0.456 0.000 0.259 85 E C -1.451 175.282 176.600 0.221 0.000 0.966 85 E CA -0.106 56.353 56.400 0.098 0.000 0.937 85 E CB 0.513 30.209 29.700 -0.007 0.000 0.923 85 E HN 0.423 nan 8.360 nan 0.000 0.468 86 Y N 4.915 125.325 120.300 0.183 0.000 2.336 86 Y HA 0.281 4.557 4.550 -0.457 0.000 0.335 86 Y C -0.945 175.019 175.900 0.108 0.000 1.046 86 Y CA -1.289 56.891 58.100 0.133 0.000 1.198 86 Y CB 0.767 39.315 38.460 0.147 0.000 1.182 86 Y HN 0.515 nan 8.280 nan 0.000 0.502 87 C N 6.276 125.248 119.300 -0.546 0.000 2.242 87 C HA 0.185 4.372 4.460 -0.456 0.000 0.317 87 C C 1.584 176.118 174.990 -0.758 0.000 1.087 87 C CA -0.030 58.707 59.018 -0.467 0.000 1.535 87 C CB -0.919 26.712 27.740 -0.183 0.000 1.893 87 C HN 1.013 nan 8.230 nan 0.000 0.426 88 S N 2.130 117.335 115.700 -0.824 0.000 2.442 88 S HA -0.089 4.108 4.470 -0.456 0.000 0.236 88 S C 1.792 176.287 174.600 -0.175 0.000 1.007 88 S CA 1.755 59.646 58.200 -0.516 0.000 0.965 88 S CB -0.198 62.918 63.200 -0.139 0.000 0.773 88 S HN 0.899 nan 8.310 nan 0.000 0.504 89 G N 0.246 108.963 108.800 -0.140 0.000 2.650 89 G HA2 0.434 4.120 3.960 -0.456 0.000 0.214 89 G HA3 0.434 4.120 3.960 -0.456 0.000 0.214 89 G C 0.975 175.848 174.900 -0.044 0.000 1.136 89 G CA 0.227 45.296 45.100 -0.052 0.000 0.789 89 G HN 1.297 nan 8.290 nan 0.000 0.536 90 G N -0.283 108.473 108.800 -0.072 0.000 2.568 90 G HA2 -0.179 3.507 3.960 -0.456 0.000 0.222 90 G HA3 -0.179 3.507 3.960 -0.456 0.000 0.222 90 G C -0.467 174.408 174.900 -0.042 0.000 1.321 90 G CA -0.289 44.791 45.100 -0.033 0.000 0.893 90 G HN 0.455 nan 8.290 nan 0.000 0.569 91 E N -0.230 119.962 120.200 -0.014 0.000 2.266 91 E HA 0.449 4.525 4.350 -0.456 0.000 0.277 91 E C 1.342 177.917 176.600 -0.042 0.000 1.018 91 E CA -0.529 55.862 56.400 -0.016 0.000 0.840 91 E CB 1.898 31.623 29.700 0.040 0.000 1.082 91 E HN 0.552 nan 8.360 nan 0.000 0.395 92 L N 3.624 124.778 121.223 -0.115 0.000 2.127 92 L HA -0.171 3.896 4.340 -0.456 0.000 0.211 92 L C 1.792 178.605 176.870 -0.095 0.000 1.089 92 L CA 1.623 56.325 54.840 -0.229 0.000 0.757 92 L CB -0.470 41.403 42.059 -0.309 0.000 0.899 92 L HN 0.712 nan 8.230 nan 0.000 0.434 93 F N 0.621 120.488 119.950 -0.138 0.000 2.147 93 F HA -0.294 3.960 4.527 -0.455 0.000 0.301 93 F C 1.961 177.718 175.800 -0.071 0.000 1.084 93 F CA 2.155 60.102 58.000 -0.089 0.000 1.268 93 F CB -0.304 38.654 39.000 -0.070 0.000 1.009 93 F HN 0.246 nan 8.300 nan 0.000 0.486 94 D N -0.201 120.247 120.400 0.079 0.000 2.363 94 D HA -0.031 4.336 4.640 -0.456 0.000 0.226 94 D C 1.635 177.891 176.300 -0.073 0.000 1.020 94 D CA 0.344 54.343 54.000 -0.002 0.000 0.892 94 D CB -0.086 40.765 40.800 0.084 0.000 0.900 94 D HN 0.348 nan 8.370 nan 0.000 0.531 95 R N 0.093 120.532 120.500 -0.102 0.000 2.362 95 R HA 0.259 4.325 4.340 -0.456 0.000 0.227 95 R C 0.594 176.841 176.300 -0.088 0.000 0.905 95 R CA -0.173 55.886 56.100 -0.069 0.000 1.067 95 R CB 0.719 30.987 30.300 -0.054 0.000 1.078 95 R HN 0.191 nan 8.270 nan 0.000 0.516 96 I N 2.249 122.715 120.570 -0.175 0.000 2.304 96 I HA 0.085 3.981 4.170 -0.456 0.000 0.291 96 I C 0.269 176.261 176.117 -0.208 0.000 1.018 96 I CA -0.782 60.404 61.300 -0.190 0.000 1.260 96 I CB 1.253 39.099 38.000 -0.256 0.000 1.390 96 I HN -0.128 nan 8.210 nan 0.000 0.475 97 E N 9.696 129.812 120.200 -0.140 0.000 2.223 97 E HA 0.276 4.352 4.350 -0.456 0.000 0.282 97 E C -2.428 174.087 176.600 -0.142 0.000 1.046 97 E CA -1.790 54.534 56.400 -0.126 0.000 0.857 97 E CB 0.793 30.444 29.700 -0.082 0.000 1.055 97 E HN 0.188 nan 8.360 nan 0.000 0.409 98 P HA 0.019 nan 4.420 nan 0.000 0.262 98 P C -0.430 176.800 177.300 -0.118 0.000 1.182 98 P CA 0.652 63.667 63.100 -0.142 0.000 0.761 98 P CB 0.469 32.098 31.700 -0.118 0.000 0.795 99 D N 1.302 121.623 120.400 -0.131 0.000 2.837 99 D HA -0.203 4.164 4.640 -0.456 0.000 0.195 99 D C 0.508 176.739 176.300 -0.115 0.000 1.033 99 D CA 1.503 55.430 54.000 -0.122 0.000 1.021 99 D CB -1.340 39.403 40.800 -0.094 0.000 1.101 99 D HN 0.343 nan 8.370 nan 0.000 0.431 100 I N -1.940 118.564 120.570 -0.111 0.000 3.570 100 I HA 0.473 4.369 4.170 -0.456 0.000 0.270 100 I C 1.910 177.966 176.117 -0.100 0.000 1.162 100 I CA 0.676 61.920 61.300 -0.094 0.000 1.413 100 I CB 0.369 38.327 38.000 -0.071 0.000 1.437 100 I HN 0.293 nan 8.210 nan 0.000 0.457 101 G N 2.014 110.750 108.800 -0.107 0.000 2.709 101 G HA2 -0.144 3.542 3.960 -0.456 0.000 0.228 101 G HA3 -0.144 3.542 3.960 -0.456 0.000 0.228 101 G C -0.289 174.577 174.900 -0.057 0.000 1.215 101 G CA 0.035 45.076 45.100 -0.097 0.000 1.003 101 G HN 0.363 nan 8.290 nan 0.000 0.584 102 M N -1.861 117.725 119.600 -0.024 0.000 2.773 102 M HA 0.688 4.895 4.480 -0.456 0.000 0.270 102 M C -3.274 173.037 176.300 0.018 0.000 1.238 102 M CA -1.690 53.617 55.300 0.013 0.000 0.832 102 M CB 1.374 34.015 32.600 0.068 0.000 1.672 102 M HN 0.374 nan 8.290 nan 0.000 0.480 103 P HA 0.121 nan 4.420 nan 0.000 0.268 103 P C -0.059 177.262 177.300 0.034 0.000 1.204 103 P CA 0.107 63.217 63.100 0.016 0.000 0.768 103 P CB 0.649 32.351 31.700 0.004 0.000 0.842 104 E N 4.229 124.460 120.200 0.052 0.000 2.097 104 E HA -0.217 3.860 4.350 -0.456 0.000 0.196 104 E C -0.810 175.852 176.600 0.103 0.000 1.000 104 E CA 1.743 58.216 56.400 0.121 0.000 0.804 104 E CB -1.021 28.777 29.700 0.164 0.000 0.740 104 E HN 0.422 nan 8.360 nan 0.000 0.454 105 P HA -0.118 nan 4.420 nan 0.000 0.217 105 P C 0.532 177.751 177.300 -0.134 0.000 1.150 105 P CA 1.382 64.439 63.100 -0.073 0.000 0.832 105 P CB 0.019 31.678 31.700 -0.069 0.000 0.787 106 D N -0.626 119.706 120.400 -0.113 0.000 2.117 106 D HA -0.091 4.276 4.640 -0.456 0.000 0.198 106 D C 2.012 178.197 176.300 -0.191 0.000 0.982 106 D CA 1.444 55.302 54.000 -0.238 0.000 0.828 106 D CB -0.785 39.945 40.800 -0.118 0.000 0.967 106 D HN 0.042 nan 8.370 nan 0.000 0.464 107 A N 0.950 123.804 122.820 0.057 0.000 1.902 107 A HA -0.241 3.806 4.320 -0.456 0.000 0.217 107 A C 2.148 179.849 177.584 0.194 0.000 1.181 107 A CA 1.685 53.854 52.037 0.221 0.000 0.623 107 A CB -0.718 18.401 19.000 0.199 0.000 0.818 107 A HN 0.210 nan 8.150 nan 0.000 0.443 108 Q N -0.575 119.257 119.800 0.054 0.000 2.084 108 Q HA -0.232 3.835 4.340 -0.456 0.000 0.202 108 Q C 2.371 178.045 176.000 -0.542 0.000 0.978 108 Q CA 1.803 57.417 55.803 -0.315 0.000 0.844 108 Q CB -0.159 28.124 28.738 -0.757 0.000 0.898 108 Q HN 0.712 nan 8.270 nan 0.000 0.426 109 R N -0.695 119.560 120.500 -0.409 0.000 2.081 109 R HA -0.146 3.921 4.340 -0.456 0.000 0.235 109 R C 1.967 178.179 176.300 -0.147 0.000 1.131 109 R CA 1.504 57.409 56.100 -0.326 0.000 0.960 109 R CB -0.260 29.826 30.300 -0.357 0.000 0.856 109 R HN 0.202 nan 8.270 nan 0.000 0.436 110 F N -0.039 119.915 119.950 0.008 0.000 2.171 110 F HA -0.107 4.146 4.527 -0.456 0.000 0.300 110 F C 2.048 177.912 175.800 0.106 0.000 1.090 110 F CA 0.874 58.908 58.000 0.058 0.000 1.293 110 F CB -0.852 38.189 39.000 0.069 0.000 1.013 110 F HN 0.023 nan 8.300 nan 0.000 0.486 111 F N 0.239 120.293 119.950 0.172 0.000 2.186 111 F HA -0.173 4.082 4.527 -0.455 0.000 0.299 111 F C 2.602 178.533 175.800 0.218 0.000 1.090 111 F CA 1.707 59.816 58.000 0.181 0.000 1.307 111 F CB -0.805 38.325 39.000 0.217 0.000 1.019 111 F HN 0.066 nan 8.300 nan 0.000 0.489 112 H N -0.848 118.256 119.070 0.055 0.000 2.352 112 H HA -0.189 4.093 4.556 -0.456 0.000 0.299 112 H C 2.213 177.555 175.328 0.025 0.000 1.097 112 H CA 1.507 57.537 56.048 -0.030 0.000 1.311 112 H CB -0.094 29.580 29.762 -0.146 0.000 1.377 112 H HN 0.386 nan 8.280 nan 0.000 0.504 113 Q N 0.091 119.997 119.800 0.177 0.000 2.119 113 Q HA -0.124 3.943 4.340 -0.456 0.000 0.201 113 Q C 2.332 178.385 176.000 0.089 0.000 0.972 113 Q CA 0.858 56.746 55.803 0.142 0.000 0.847 113 Q CB -0.012 28.827 28.738 0.168 0.000 0.903 113 Q HN 0.301 nan 8.270 nan 0.000 0.433 114 L N 0.252 121.498 121.223 0.037 0.000 2.046 114 L HA -0.188 3.879 4.340 -0.456 0.000 0.208 114 L C 2.051 178.850 176.870 -0.118 0.000 1.077 114 L CA 1.732 56.541 54.840 -0.052 0.000 0.747 114 L CB -0.322 41.681 42.059 -0.093 0.000 0.896 114 L HN 0.227 nan 8.230 nan 0.000 0.432 115 M N -0.719 118.773 119.600 -0.179 0.000 2.175 115 M HA -0.097 4.110 4.480 -0.456 0.000 0.264 115 M C 2.417 178.693 176.300 -0.040 0.000 1.063 115 M CA 1.620 56.833 55.300 -0.145 0.000 1.119 115 M CB -1.578 30.964 32.600 -0.097 0.000 1.377 115 M HN 0.457 nan 8.290 nan 0.000 0.415 116 A N 0.395 123.237 122.820 0.038 0.000 1.883 116 A HA -0.057 3.990 4.320 -0.456 0.000 0.217 116 A C 2.432 180.010 177.584 -0.010 0.000 1.186 116 A CA 2.113 54.201 52.037 0.085 0.000 0.624 116 A CB -1.459 17.653 19.000 0.187 0.000 0.822 116 A HN 0.508 nan 8.150 nan 0.000 0.444 117 G N -0.791 108.011 108.800 0.004 0.000 2.402 117 G HA2 -0.073 3.614 3.960 -0.456 0.000 0.216 117 G HA3 -0.073 3.614 3.960 -0.456 0.000 0.216 117 G C 1.499 176.363 174.900 -0.060 0.000 1.162 117 G CA 1.205 46.273 45.100 -0.053 0.000 0.777 117 G HN 0.326 nan 8.290 nan 0.000 0.539 118 V N 0.526 120.376 119.914 -0.106 0.000 2.358 118 V HA -0.151 3.696 4.120 -0.456 0.000 0.246 118 V C 3.017 178.937 176.094 -0.290 0.000 1.047 118 V CA 1.311 63.465 62.300 -0.244 0.000 1.035 118 V CB -0.320 31.326 31.823 -0.295 0.000 0.658 118 V HN 0.233 nan 8.190 nan 0.000 0.452 119 V N -0.525 119.303 119.914 -0.144 0.000 2.287 119 V HA -0.332 3.515 4.120 -0.456 0.000 0.248 119 V C 2.239 178.320 176.094 -0.022 0.000 1.053 119 V CA 2.696 64.967 62.300 -0.047 0.000 1.027 119 V CB -0.809 31.014 31.823 0.001 0.000 0.646 119 V HN 0.697 nan 8.190 nan 0.000 0.447 120 Y N 0.366 120.551 120.300 -0.191 0.000 2.145 120 Y HA -0.226 4.050 4.550 -0.457 0.000 0.286 120 Y C 2.216 178.079 175.900 -0.063 0.000 1.145 120 Y CA 1.725 59.702 58.100 -0.205 0.000 1.148 120 Y CB -0.365 37.729 38.460 -0.610 0.000 0.981 120 Y HN 0.137 nan 8.280 nan 0.000 0.507 121 L N -0.613 120.522 121.223 -0.148 0.000 1.989 121 L HA -0.300 3.767 4.340 -0.456 0.000 0.211 121 L C 2.517 179.443 176.870 0.094 0.000 1.071 121 L CA 2.048 56.852 54.840 -0.060 0.000 0.749 121 L CB -0.872 41.294 42.059 0.177 0.000 0.890 121 L HN 0.383 nan 8.230 nan 0.000 0.431 122 H N -1.127 118.001 119.070 0.097 0.000 2.421 122 H HA -0.108 4.174 4.556 -0.456 0.000 0.298 122 H C 2.247 177.635 175.328 0.099 0.000 1.087 122 H CA 0.428 56.636 56.048 0.267 0.000 1.330 122 H CB -0.081 29.826 29.762 0.242 0.000 1.388 122 H HN 0.431 nan 8.280 nan 0.000 0.526 123 G N 1.491 110.333 108.800 0.070 0.000 2.432 123 G HA2 -0.210 3.476 3.960 -0.456 0.000 0.219 123 G HA3 -0.210 3.476 3.960 -0.456 0.000 0.219 123 G C 1.530 176.347 174.900 -0.137 0.000 1.135 123 G CA 1.065 46.143 45.100 -0.037 0.000 0.767 123 G HN 0.569 nan 8.290 nan 0.000 0.550 124 I N -3.189 117.238 120.570 -0.238 0.000 3.928 124 I HA 0.531 4.428 4.170 -0.456 0.000 0.335 124 I C 1.323 177.296 176.117 -0.239 0.000 1.325 124 I CA 0.265 61.414 61.300 -0.252 0.000 1.107 124 I CB 0.156 37.953 38.000 -0.338 0.000 1.014 124 I HN 0.146 nan 8.210 nan 0.000 0.400 125 G N 2.250 110.876 108.800 -0.290 0.000 2.137 125 G HA2 -0.219 3.467 3.960 -0.456 0.000 0.237 125 G HA3 -0.219 3.467 3.960 -0.456 0.000 0.237 125 G C -0.092 174.503 174.900 -0.508 0.000 1.002 125 G CA 0.133 44.807 45.100 -0.710 0.000 0.702 125 G HN 0.487 nan 8.290 nan 0.000 0.515 126 I N 0.636 121.222 120.570 0.028 0.000 2.412 126 I HA 0.548 4.445 4.170 -0.456 0.000 0.296 126 I C 0.413 176.890 176.117 0.600 0.000 0.987 126 I CA -0.645 60.810 61.300 0.258 0.000 1.180 126 I CB 2.157 40.238 38.000 0.135 0.000 1.340 126 I HN 0.117 nan 8.210 nan 0.000 0.455 127 T N 3.470 118.351 114.554 0.546 0.000 2.823 127 T HA 0.224 4.301 4.350 -0.456 0.000 0.279 127 T C 0.730 175.632 174.700 0.337 0.000 0.998 127 T CA -0.323 62.033 62.100 0.426 0.000 0.994 127 T CB 0.957 69.944 68.868 0.198 0.000 0.960 127 T HN 0.630 nan 8.240 nan 0.000 0.448 128 H N 4.619 123.824 119.070 0.226 0.000 2.372 128 H HA 0.123 4.405 4.556 -0.456 0.000 0.301 128 H C 1.222 176.576 175.328 0.044 0.000 1.065 128 H CA 1.733 57.841 56.048 0.099 0.000 1.364 128 H CB 0.212 29.966 29.762 -0.013 0.000 1.406 128 H HN 0.835 nan 8.280 nan 0.000 0.521 129 R N -0.532 120.107 120.500 0.232 0.000 3.922 129 R HA -0.179 3.888 4.340 -0.456 0.000 0.447 129 R C -0.496 175.899 176.300 0.157 0.000 1.035 129 R CA 1.234 57.426 56.100 0.154 0.000 1.289 129 R CB -1.723 28.627 30.300 0.084 0.000 1.906 129 R HN 0.333 nan 8.270 nan 0.000 0.540 130 D N 0.346 120.941 120.400 0.325 0.000 3.078 130 D HA 0.293 4.660 4.640 -0.456 0.000 0.363 130 D C -0.376 175.971 176.300 0.078 0.000 1.391 130 D CA -0.277 53.823 54.000 0.167 0.000 0.754 130 D CB 0.267 41.109 40.800 0.070 0.000 1.238 130 D HN 0.153 nan 8.370 nan 0.000 0.500 131 I N 2.135 122.691 120.570 -0.023 0.000 2.598 131 I HA 0.123 4.019 4.170 -0.456 0.000 0.284 131 I C 0.532 176.459 176.117 -0.316 0.000 1.140 131 I CA 0.627 61.768 61.300 -0.266 0.000 1.420 131 I CB 0.244 38.137 38.000 -0.178 0.000 1.387 131 I HN 0.076 nan 8.210 nan 0.000 0.553 132 K N 5.173 125.325 120.400 -0.413 0.000 2.658 132 K HA 0.397 4.444 4.320 -0.456 0.000 0.293 132 K C -2.882 173.526 176.600 -0.321 0.000 1.026 132 K CA -1.394 54.496 56.287 -0.661 0.000 0.871 132 K CB 1.013 32.801 32.500 -1.186 0.000 1.524 132 K HN -0.080 nan 8.250 nan 0.000 0.400 133 P HA -0.098 nan 4.420 nan 0.000 0.222 133 P C 0.217 177.513 177.300 -0.008 0.000 1.147 133 P CA 1.111 64.200 63.100 -0.017 0.000 0.790 133 P CB 0.164 31.945 31.700 0.135 0.000 0.780 134 E N -0.842 119.309 120.200 -0.082 0.000 2.204 134 E HA -0.090 3.986 4.350 -0.456 0.000 0.194 134 E C 1.181 177.703 176.600 -0.130 0.000 0.989 134 E CA 0.802 57.111 56.400 -0.152 0.000 0.824 134 E CB -0.579 28.961 29.700 -0.266 0.000 0.756 134 E HN 0.220 nan 8.360 nan 0.000 0.477 135 N N -0.104 118.504 118.700 -0.154 0.000 2.270 135 N HA 0.114 4.581 4.740 -0.456 0.000 0.198 135 N C -0.697 174.719 175.510 -0.157 0.000 1.117 135 N CA 0.203 53.165 53.050 -0.147 0.000 0.845 135 N CB 0.603 38.994 38.487 -0.161 0.000 0.980 135 N HN 0.111 nan 8.380 nan 0.000 0.486 136 L N 1.565 122.705 121.223 -0.139 0.000 2.324 136 L HA 0.445 4.512 4.340 -0.456 0.000 0.274 136 L C -0.252 176.550 176.870 -0.113 0.000 1.012 136 L CA -0.340 54.422 54.840 -0.130 0.000 0.859 136 L CB 1.237 43.209 42.059 -0.144 0.000 1.224 136 L HN -0.224 nan 8.230 nan 0.000 0.429 137 L N 3.499 124.674 121.223 -0.080 0.000 2.387 137 L HA 0.601 4.667 4.340 -0.456 0.000 0.266 137 L C -0.382 176.446 176.870 -0.070 0.000 1.059 137 L CA -0.779 54.018 54.840 -0.072 0.000 0.801 137 L CB 1.565 43.594 42.059 -0.050 0.000 1.223 137 L HN 0.421 nan 8.230 nan 0.000 0.456 138 L N 0.771 121.951 121.223 -0.072 0.000 2.362 138 L HA 0.362 4.428 4.340 -0.456 0.000 0.275 138 L C -0.571 176.269 176.870 -0.049 0.000 0.998 138 L CA -0.884 53.934 54.840 -0.037 0.000 0.820 138 L CB 1.898 43.939 42.059 -0.030 0.000 1.270 138 L HN 0.630 nan 8.230 nan 0.000 0.415 139 D N 1.603 121.994 120.400 -0.016 0.000 2.478 139 D HA 0.027 4.394 4.640 -0.456 0.000 0.274 139 D C 0.962 177.251 176.300 -0.017 0.000 1.234 139 D CA -0.384 53.593 54.000 -0.038 0.000 1.069 139 D CB 0.474 41.272 40.800 -0.004 0.000 1.113 139 D HN 0.557 nan 8.370 nan 0.000 0.571 140 E N 0.337 120.532 120.200 -0.008 0.000 2.118 140 E HA -0.250 3.827 4.350 -0.456 0.000 0.195 140 E C 1.319 177.936 176.600 0.028 0.000 0.992 140 E CA 1.088 57.497 56.400 0.014 0.000 0.804 140 E CB -0.540 29.179 29.700 0.031 0.000 0.741 140 E HN 0.500 nan 8.360 nan 0.000 0.458 141 R N 0.887 121.406 120.500 0.032 0.000 2.449 141 R HA 0.067 4.134 4.340 -0.456 0.000 0.262 141 R C -0.455 175.879 176.300 0.055 0.000 1.006 141 R CA 0.240 56.361 56.100 0.035 0.000 1.104 141 R CB 0.051 30.366 30.300 0.026 0.000 1.206 141 R HN -0.046 nan 8.270 nan 0.000 0.538 142 D N 0.316 120.764 120.400 0.080 0.000 2.837 142 D HA -0.189 4.178 4.640 -0.456 0.000 0.230 142 D C -1.100 175.330 176.300 0.217 0.000 1.152 142 D CA 0.995 55.093 54.000 0.163 0.000 0.736 142 D CB -1.345 39.566 40.800 0.185 0.000 1.084 142 D HN 0.402 nan 8.370 nan 0.000 0.429 143 N N 0.132 118.911 118.700 0.133 0.000 2.472 143 N HA 0.388 4.855 4.740 -0.456 0.000 0.277 143 N C 0.165 175.757 175.510 0.136 0.000 1.081 143 N CA -0.591 52.537 53.050 0.129 0.000 0.973 143 N CB 1.232 39.759 38.487 0.068 0.000 1.105 143 N HN 0.218 nan 8.380 nan 0.000 0.470 144 L N 2.382 123.712 121.223 0.178 0.000 2.380 144 L HA 0.286 4.352 4.340 -0.456 0.000 0.273 144 L C -0.639 176.273 176.870 0.071 0.000 1.138 144 L CA -0.036 54.870 54.840 0.110 0.000 0.832 144 L CB 0.270 42.420 42.059 0.152 0.000 1.124 144 L HN 0.402 nan 8.230 nan 0.000 0.454 145 K N 6.931 127.350 120.400 0.032 0.000 2.471 145 K HA 0.423 4.469 4.320 -0.456 0.000 0.252 145 K C -0.916 175.701 176.600 0.028 0.000 0.938 145 K CA -0.527 55.790 56.287 0.050 0.000 0.796 145 K CB 2.164 34.692 32.500 0.046 0.000 1.161 145 K HN 0.598 nan 8.250 nan 0.000 0.425 146 I N 1.743 122.348 120.570 0.059 0.000 2.533 146 I HA 0.002 3.899 4.170 -0.456 0.000 0.284 146 I C 0.796 176.940 176.117 0.046 0.000 1.109 146 I CA 0.314 61.610 61.300 -0.006 0.000 1.412 146 I CB 0.857 38.873 38.000 0.028 0.000 1.396 146 I HN 0.468 nan 8.210 nan 0.000 0.543 147 S N 4.882 120.541 115.700 -0.069 0.000 2.566 147 S HA 0.425 4.622 4.470 -0.456 0.000 0.298 147 S C -0.766 173.768 174.600 -0.110 0.000 1.083 147 S CA -0.405 57.780 58.200 -0.025 0.000 0.978 147 S CB 1.147 64.339 63.200 -0.013 0.000 1.073 147 S HN 0.755 nan 8.310 nan 0.000 0.491 148 D N 1.304 121.649 120.400 -0.091 0.000 4.520 148 D HA -0.162 4.205 4.640 -0.456 0.000 0.245 148 D C -0.852 175.185 176.300 -0.438 0.000 1.068 148 D CA 0.432 54.349 54.000 -0.138 0.000 1.211 148 D CB -1.346 39.401 40.800 -0.090 0.000 0.818 148 D HN 0.468 nan 8.370 nan 0.000 0.392 149 F N 1.100 120.992 119.950 -0.098 0.000 2.730 149 F HA 0.373 4.627 4.527 -0.456 0.000 0.295 149 F C 2.197 177.896 175.800 -0.169 0.000 1.143 149 F CA 0.165 58.055 58.000 -0.183 0.000 1.367 149 F CB 0.636 39.565 39.000 -0.119 0.000 0.970 149 F HN 0.391 nan 8.300 nan 0.000 0.514 150 G N 0.070 108.824 108.800 -0.077 0.000 2.443 150 G HA2 -0.129 3.558 3.960 -0.456 0.000 0.219 150 G HA3 -0.129 3.558 3.960 -0.456 0.000 0.219 150 G C 1.410 176.264 174.900 -0.077 0.000 1.131 150 G CA 0.537 45.601 45.100 -0.060 0.000 0.775 150 G HN 0.384 nan 8.290 nan 0.000 0.547 151 L N 0.285 121.424 121.223 -0.140 0.000 2.640 151 L HA 0.380 4.447 4.340 -0.456 0.000 0.230 151 L C 1.524 178.344 176.870 -0.084 0.000 1.123 151 L CA -0.339 54.439 54.840 -0.105 0.000 0.900 151 L CB -0.009 41.983 42.059 -0.111 0.000 1.146 151 L HN 0.196 nan 8.230 nan 0.000 0.484 152 A N 0.194 122.962 122.820 -0.086 0.000 2.366 152 A HA 0.480 4.527 4.320 -0.456 0.000 0.249 152 A C 0.184 177.806 177.584 0.063 0.000 1.084 152 A CA 0.423 52.474 52.037 0.023 0.000 0.794 152 A CB 0.790 19.916 19.000 0.210 0.000 1.034 152 A HN 0.126 nan 8.150 nan 0.000 0.491 153 T N -0.400 114.220 114.554 0.110 0.000 2.792 153 T HA 0.461 4.537 4.350 -0.456 0.000 0.303 153 T C -1.230 173.547 174.700 0.128 0.000 1.310 153 T CA -0.382 61.770 62.100 0.087 0.000 1.007 153 T CB 1.126 70.030 68.868 0.060 0.000 1.335 153 T HN 0.651 nan 8.240 nan 0.000 0.504 154 V N 4.271 124.223 119.914 0.063 0.000 2.461 154 V HA 0.379 4.226 4.120 -0.456 0.000 0.275 154 V C 0.562 176.701 176.094 0.075 0.000 1.047 154 V CA -0.029 62.288 62.300 0.029 0.000 0.955 154 V CB 0.638 32.447 31.823 -0.023 0.000 0.988 154 V HN 0.853 nan 8.190 nan 0.000 0.471 155 F N 2.953 122.916 119.950 0.022 0.000 2.728 155 F HA 0.544 4.797 4.527 -0.456 0.000 0.314 155 F C 0.603 176.416 175.800 0.021 0.000 1.094 155 F CA -0.459 57.544 58.000 0.005 0.000 1.217 155 F CB 0.295 39.292 39.000 -0.006 0.000 1.056 155 F HN 0.317 nan 8.300 nan 0.000 0.577 156 R N 0.733 120.912 120.500 -0.534 0.000 2.533 156 R HA 0.411 4.477 4.340 -0.456 0.000 0.288 156 R C -2.499 173.726 176.300 -0.126 0.000 1.039 156 R CA -0.635 55.253 56.100 -0.352 0.000 0.909 156 R CB 1.908 31.873 30.300 -0.558 0.000 1.195 156 R HN 0.260 nan 8.270 nan 0.000 0.438 157 Y N 3.444 123.644 120.300 -0.166 0.000 2.441 157 Y HA 0.194 4.470 4.550 -0.457 0.000 0.334 157 Y C -0.413 175.436 175.900 -0.084 0.000 1.061 157 Y CA -0.495 57.531 58.100 -0.123 0.000 1.032 157 Y CB 1.662 40.064 38.460 -0.098 0.000 1.266 157 Y HN 0.949 nan 8.280 nan 0.000 0.441 158 N N 4.219 122.647 118.700 -0.453 0.000 2.721 158 N HA -0.332 4.135 4.740 -0.456 0.000 0.249 158 N C -0.084 175.353 175.510 -0.120 0.000 1.072 158 N CA 0.919 53.816 53.050 -0.254 0.000 0.710 158 N CB -0.763 37.651 38.487 -0.122 0.000 0.993 158 N HN 0.758 nan 8.380 nan 0.000 0.547 159 N N -0.787 117.837 118.700 -0.127 0.000 2.753 159 N HA -0.212 4.255 4.740 -0.456 0.000 0.251 159 N C -1.244 174.248 175.510 -0.031 0.000 1.097 159 N CA 1.208 54.213 53.050 -0.075 0.000 0.786 159 N CB -0.176 38.274 38.487 -0.061 0.000 1.137 159 N HN 0.354 nan 8.380 nan 0.000 0.566 160 R N 1.065 121.557 120.500 -0.014 0.000 2.437 160 R HA 0.269 4.335 4.340 -0.456 0.000 0.310 160 R C -0.481 175.838 176.300 0.033 0.000 0.955 160 R CA -0.501 55.610 56.100 0.019 0.000 0.851 160 R CB 1.317 31.634 30.300 0.029 0.000 1.161 160 R HN 0.381 nan 8.270 nan 0.000 0.446 161 E N 3.463 123.700 120.200 0.062 0.000 2.283 161 E HA 0.154 4.231 4.350 -0.456 0.000 0.278 161 E C -0.567 176.085 176.600 0.088 0.000 1.027 161 E CA -0.595 55.874 56.400 0.115 0.000 0.843 161 E CB 0.905 30.725 29.700 0.200 0.000 1.062 161 E HN 0.446 nan 8.360 nan 0.000 0.401 162 R N 4.485 125.042 120.500 0.095 0.000 2.393 162 R HA 0.402 4.468 4.340 -0.456 0.000 0.310 162 R C -0.538 175.757 176.300 -0.008 0.000 0.968 162 R CA -0.777 55.338 56.100 0.025 0.000 0.867 162 R CB 0.791 31.095 30.300 0.007 0.000 1.124 162 R HN 0.359 nan 8.270 nan 0.000 0.450 163 L N 3.903 125.055 121.223 -0.117 0.000 2.439 163 L HA 0.239 4.305 4.340 -0.456 0.000 0.269 163 L C 0.255 176.949 176.870 -0.295 0.000 1.179 163 L CA -0.440 54.250 54.840 -0.251 0.000 0.828 163 L CB 0.321 42.185 42.059 -0.323 0.000 1.106 163 L HN 0.491 nan 8.230 nan 0.000 0.467 164 L N 2.003 122.935 121.223 -0.485 0.000 2.387 164 L HA 0.340 4.406 4.340 -0.456 0.000 0.266 164 L C 0.325 176.629 176.870 -0.944 0.000 1.059 164 L CA -0.305 54.196 54.840 -0.564 0.000 0.801 164 L CB 1.297 43.089 42.059 -0.446 0.000 1.223 164 L HN 0.776 nan 8.230 nan 0.000 0.456 165 N N -1.311 117.052 118.700 -0.562 0.000 2.008 165 N HA 0.011 4.478 4.740 -0.456 0.000 0.228 165 N C -0.152 175.343 175.510 -0.025 0.000 1.375 165 N CA -0.478 52.355 53.050 -0.362 0.000 0.856 165 N CB 0.300 38.666 38.487 -0.202 0.000 1.096 165 N HN 0.383 nan 8.380 nan 0.000 0.489 166 K N 1.197 121.601 120.400 0.007 0.000 2.298 166 K HA 0.157 4.204 4.320 -0.456 0.000 0.280 166 K C -0.335 176.369 176.600 0.174 0.000 1.032 166 K CA -0.432 55.901 56.287 0.076 0.000 0.958 166 K CB 0.439 32.960 32.500 0.035 0.000 0.978 166 K HN -0.014 nan 8.250 nan 0.000 0.472 167 M N 4.531 124.199 119.600 0.112 0.000 2.266 167 M HA 0.122 4.328 4.480 -0.456 0.000 0.340 167 M C -0.657 175.676 176.300 0.054 0.000 1.486 167 M CA -0.129 55.218 55.300 0.079 0.000 1.209 167 M CB -0.462 32.160 32.600 0.036 0.000 1.714 167 M HN 0.566 nan 8.290 nan 0.000 0.459 168 C N 1.572 120.906 119.300 0.056 0.000 2.898 168 C HA 0.964 5.151 4.460 -0.456 0.000 0.304 168 C C 0.650 175.658 174.990 0.029 0.000 1.237 168 C CA 0.063 59.104 59.018 0.039 0.000 1.529 168 C CB 1.625 29.397 27.740 0.054 0.000 2.021 168 C HN 1.081 nan 8.230 nan 0.000 0.474 169 G N 1.693 110.509 108.800 0.026 0.000 2.318 169 G HA2 0.259 3.945 3.960 -0.456 0.000 0.367 169 G HA3 0.259 3.945 3.960 -0.456 0.000 0.367 169 G C -1.034 173.895 174.900 0.049 0.000 1.260 169 G CA -0.237 44.888 45.100 0.042 0.000 1.055 169 G HN 0.801 nan 8.290 nan 0.000 0.484 170 T N 1.292 115.906 114.554 0.099 0.000 2.881 170 T HA 0.513 4.590 4.350 -0.456 0.000 0.291 170 T C 1.741 176.558 174.700 0.195 0.000 0.990 170 T CA -0.280 61.906 62.100 0.143 0.000 0.976 170 T CB 1.601 70.574 68.868 0.175 0.000 0.970 170 T HN 0.633 nan 8.240 nan 0.000 0.438 171 L N 3.193 124.486 121.223 0.117 0.000 2.010 171 L HA -0.149 3.918 4.340 -0.456 0.000 0.219 171 L C -0.626 176.311 176.870 0.111 0.000 1.077 171 L CA 1.985 56.875 54.840 0.083 0.000 0.773 171 L CB -1.209 40.877 42.059 0.045 0.000 0.892 171 L HN 0.474 nan 8.230 nan 0.000 0.436 172 P HA -0.170 nan 4.420 nan 0.000 0.220 172 P C 0.766 177.988 177.300 -0.130 0.000 1.148 172 P CA 1.485 64.534 63.100 -0.085 0.000 0.803 172 P CB -0.016 31.464 31.700 -0.366 0.000 0.782 173 Y N -2.494 117.901 120.300 0.158 0.000 2.458 173 Y HA 0.166 4.444 4.550 -0.454 0.000 0.254 173 Y C 1.225 177.306 175.900 0.301 0.000 1.120 173 Y CA -0.276 57.952 58.100 0.213 0.000 1.282 173 Y CB -0.151 38.380 38.460 0.119 0.000 1.109 173 Y HN -0.270 nan 8.280 nan 0.000 0.526 174 V N 1.351 121.436 119.914 0.285 0.000 2.686 174 V HA 0.511 4.357 4.120 -0.456 0.000 0.295 174 V C 0.394 176.318 176.094 -0.283 0.000 1.055 174 V CA -0.884 61.446 62.300 0.050 0.000 1.050 174 V CB 0.704 32.507 31.823 -0.032 0.000 0.984 174 V HN 0.241 nan 8.190 nan 0.000 0.482 175 A N 8.330 130.801 122.820 -0.581 0.000 2.407 175 A HA 0.476 4.522 4.320 -0.456 0.000 0.248 175 A C -1.183 175.829 177.584 -0.953 0.000 1.082 175 A CA -0.908 50.376 52.037 -1.255 0.000 0.785 175 A CB 0.082 18.654 19.000 -0.713 0.000 1.020 175 A HN 0.762 nan 8.150 nan 0.000 0.489 176 P HA -0.196 nan 4.420 nan 0.000 0.218 176 P C 1.041 178.075 177.300 -0.444 0.000 1.149 176 P CA 1.466 64.168 63.100 -0.662 0.000 0.817 176 P CB 0.059 31.428 31.700 -0.552 0.000 0.785 177 E N 0.679 120.623 120.200 -0.427 0.000 2.204 177 E HA -0.171 3.905 4.350 -0.456 0.000 0.195 177 E C 2.148 178.502 176.600 -0.410 0.000 0.990 177 E CA 0.746 56.965 56.400 -0.302 0.000 0.821 177 E CB -1.382 28.204 29.700 -0.190 0.000 0.750 177 E HN 0.286 nan 8.360 nan 0.000 0.477 178 L N 0.454 121.284 121.223 -0.655 0.000 2.141 178 L HA -0.057 4.009 4.340 -0.456 0.000 0.209 178 L C 2.380 179.048 176.870 -0.336 0.000 1.094 178 L CA 0.848 55.218 54.840 -0.785 0.000 0.763 178 L CB -0.019 41.571 42.059 -0.781 0.000 0.908 178 L HN 0.077 nan 8.230 nan 0.000 0.437 179 L N -0.331 120.724 121.223 -0.280 0.000 2.509 179 L HA -0.037 4.030 4.340 -0.456 0.000 0.222 179 L C 2.150 178.951 176.870 -0.115 0.000 1.123 179 L CA 0.607 55.346 54.840 -0.170 0.000 0.856 179 L CB -0.290 41.657 42.059 -0.186 0.000 0.985 179 L HN 0.366 nan 8.230 nan 0.000 0.456 180 K N -1.499 118.831 120.400 -0.117 0.000 2.464 180 K HA 0.200 4.247 4.320 -0.456 0.000 0.206 180 K C 0.460 177.051 176.600 -0.016 0.000 1.186 180 K CA -0.394 55.855 56.287 -0.063 0.000 0.990 180 K CB 0.788 33.246 32.500 -0.071 0.000 1.003 180 K HN -0.020 nan 8.250 nan 0.000 0.562 181 R N 1.521 122.030 120.500 0.016 0.000 2.711 181 R HA 0.288 4.355 4.340 -0.456 0.000 0.284 181 R C 0.538 176.925 176.300 0.144 0.000 0.968 181 R CA -0.596 55.554 56.100 0.083 0.000 0.924 181 R CB 1.503 31.880 30.300 0.129 0.000 1.162 181 R HN 0.097 nan 8.270 nan 0.000 0.465 182 R N 0.689 121.241 120.500 0.086 0.000 2.115 182 R HA 0.013 4.079 4.340 -0.456 0.000 0.226 182 R C -0.339 175.970 176.300 0.014 0.000 1.100 182 R CA 1.348 57.481 56.100 0.056 0.000 0.980 182 R CB 0.558 30.861 30.300 0.006 0.000 0.875 182 R HN 0.562 nan 8.270 nan 0.000 0.445 183 E N -0.678 119.514 120.200 -0.012 0.000 2.317 183 E HA 0.330 4.407 4.350 -0.456 0.000 0.270 183 E C -1.483 175.036 176.600 -0.136 0.000 0.885 183 E CA -0.811 55.446 56.400 -0.239 0.000 0.760 183 E CB 2.034 31.608 29.700 -0.209 0.000 1.227 183 E HN 0.070 nan 8.360 nan 0.000 0.434 184 F N -2.034 117.849 119.950 -0.111 0.000 2.693 184 F HA 0.392 4.646 4.527 -0.456 0.000 0.309 184 F C -0.511 175.209 175.800 -0.134 0.000 1.129 184 F CA -1.220 56.717 58.000 -0.104 0.000 0.948 184 F CB 0.713 39.680 39.000 -0.055 0.000 1.315 184 F HN 0.293 nan 8.300 nan 0.000 0.447 185 H N 1.261 120.409 119.070 0.130 0.000 2.764 185 H HA 0.393 4.676 4.556 -0.456 0.000 0.341 185 H C 0.739 176.080 175.328 0.022 0.000 1.072 185 H CA 0.677 56.740 56.048 0.024 0.000 1.444 185 H CB 1.937 31.702 29.762 0.006 0.000 1.458 185 H HN 0.955 nan 8.280 nan 0.000 0.572 186 A N 3.883 126.670 122.820 -0.055 0.000 1.873 186 A HA -0.150 3.896 4.320 -0.456 0.000 0.215 186 A C 2.129 179.516 177.584 -0.328 0.000 1.186 186 A CA 1.357 53.267 52.037 -0.211 0.000 0.616 186 A CB -0.247 18.427 19.000 -0.544 0.000 0.823 186 A HN 0.812 nan 8.150 nan 0.000 0.442 187 E N -0.346 119.513 120.200 -0.569 0.000 2.085 187 E HA -0.155 3.921 4.350 -0.456 0.000 0.194 187 E C -0.697 175.862 176.600 -0.067 0.000 0.994 187 E CA 1.520 57.614 56.400 -0.511 0.000 0.801 187 E CB -0.922 28.448 29.700 -0.550 0.000 0.743 187 E HN 0.481 nan 8.360 nan 0.000 0.453 188 P HA -0.087 nan 4.420 nan 0.000 0.226 188 P C 1.195 178.594 177.300 0.164 0.000 1.153 188 P CA 0.731 63.899 63.100 0.113 0.000 0.777 188 P CB 0.163 31.928 31.700 0.109 0.000 0.794 189 V N 0.235 120.212 119.914 0.105 0.000 2.379 189 V HA -0.196 3.651 4.120 -0.456 0.000 0.245 189 V C 1.946 178.159 176.094 0.198 0.000 1.044 189 V CA 1.988 64.347 62.300 0.098 0.000 1.036 189 V CB -1.030 30.805 31.823 0.020 0.000 0.664 189 V HN 0.102 nan 8.190 nan 0.000 0.453 190 D N -0.072 120.448 120.400 0.199 0.000 2.178 190 D HA -0.097 4.270 4.640 -0.456 0.000 0.202 190 D C 2.185 178.634 176.300 0.248 0.000 0.974 190 D CA 0.961 55.105 54.000 0.240 0.000 0.841 190 D CB -0.111 40.888 40.800 0.333 0.000 0.953 190 D HN 0.283 nan 8.370 nan 0.000 0.478 191 V N 0.942 121.017 119.914 0.268 0.000 2.295 191 V HA -0.211 3.636 4.120 -0.456 0.000 0.246 191 V C 2.215 178.490 176.094 0.303 0.000 1.049 191 V CA 1.396 63.849 62.300 0.257 0.000 1.024 191 V CB -0.454 31.512 31.823 0.238 0.000 0.648 191 V HN 0.402 nan 8.190 nan 0.000 0.447 192 W N 1.628 123.017 121.300 0.149 0.000 2.333 192 W HA -0.279 4.107 4.660 -0.456 0.000 0.316 192 W C 2.832 179.453 176.519 0.171 0.000 1.215 192 W CA 2.869 60.310 57.345 0.160 0.000 1.278 192 W CB -0.686 28.855 29.460 0.135 0.000 1.154 192 W HN 0.519 nan 8.180 nan 0.000 0.486 193 S N 0.201 116.195 115.700 0.491 0.000 2.383 193 S HA -0.249 3.948 4.470 -0.456 0.000 0.229 193 S C 1.985 176.732 174.600 0.244 0.000 1.030 193 S CA 1.666 60.096 58.200 0.384 0.000 1.002 193 S CB -1.363 62.023 63.200 0.309 0.000 0.829 193 S HN 0.296 nan 8.310 nan 0.000 0.467 194 C N 1.911 121.339 119.300 0.213 0.000 2.425 194 C HA 0.131 4.318 4.460 -0.456 0.000 0.277 194 C C 3.072 178.233 174.990 0.285 0.000 1.280 194 C CA 0.358 59.519 59.018 0.238 0.000 1.744 194 C CB -1.935 25.938 27.740 0.222 0.000 1.989 194 C HN 0.783 nan 8.230 nan 0.000 0.491 195 G N 0.751 109.642 108.800 0.153 0.000 2.422 195 G HA2 -0.121 3.565 3.960 -0.456 0.000 0.218 195 G HA3 -0.121 3.565 3.960 -0.456 0.000 0.218 195 G C 1.384 176.201 174.900 -0.137 0.000 1.146 195 G CA 0.655 45.740 45.100 -0.026 0.000 0.769 195 G HN 0.408 nan 8.290 nan 0.000 0.547 196 I N 0.934 121.422 120.570 -0.136 0.000 2.315 196 I HA -0.079 3.818 4.170 -0.456 0.000 0.248 196 I C 2.890 178.987 176.117 -0.033 0.000 1.117 196 I CA 0.607 61.801 61.300 -0.177 0.000 1.404 196 I CB -1.048 36.880 38.000 -0.119 0.000 1.071 196 I HN 0.024 nan 8.210 nan 0.000 0.419 197 V N 1.030 121.022 119.914 0.131 0.000 2.343 197 V HA -0.260 3.586 4.120 -0.456 0.000 0.247 197 V C 2.573 178.705 176.094 0.063 0.000 1.051 197 V CA 1.469 63.857 62.300 0.145 0.000 1.036 197 V CB -0.641 31.276 31.823 0.157 0.000 0.654 197 V HN 0.314 nan 8.190 nan 0.000 0.451 198 L N 0.140 121.396 121.223 0.055 0.000 2.012 198 L HA -0.168 3.899 4.340 -0.456 0.000 0.210 198 L C 2.468 179.232 176.870 -0.178 0.000 1.073 198 L CA 2.603 57.397 54.840 -0.077 0.000 0.748 198 L CB -1.170 40.698 42.059 -0.319 0.000 0.891 198 L HN 0.377 nan 8.230 nan 0.000 0.431 199 T N 0.113 114.534 114.554 -0.222 0.000 2.665 199 T HA -0.241 3.836 4.350 -0.456 0.000 0.268 199 T C 1.909 176.432 174.700 -0.295 0.000 1.035 199 T CA 1.685 63.601 62.100 -0.308 0.000 1.151 199 T CB -0.728 67.883 68.868 -0.428 0.000 0.862 199 T HN 0.554 nan 8.240 nan 0.000 0.438 200 A N 1.349 124.031 122.820 -0.229 0.000 1.933 200 A HA -0.048 3.999 4.320 -0.456 0.000 0.218 200 A C 2.371 179.868 177.584 -0.145 0.000 1.175 200 A CA 1.550 53.474 52.037 -0.190 0.000 0.628 200 A CB -0.689 18.252 19.000 -0.099 0.000 0.814 200 A HN 0.478 nan 8.150 nan 0.000 0.444 201 M N -0.894 118.652 119.600 -0.089 0.000 2.159 201 M HA -0.051 4.156 4.480 -0.456 0.000 0.263 201 M C 1.727 177.983 176.300 -0.072 0.000 1.063 201 M CA 1.286 56.560 55.300 -0.043 0.000 1.110 201 M CB -0.372 32.261 32.600 0.055 0.000 1.374 201 M HN 0.336 nan 8.290 nan 0.000 0.411 202 L N -1.143 120.002 121.223 -0.130 0.000 2.529 202 L HA 0.115 4.182 4.340 -0.456 0.000 0.223 202 L C 1.870 178.641 176.870 -0.166 0.000 1.113 202 L CA 0.100 54.854 54.840 -0.144 0.000 0.861 202 L CB -0.155 41.778 42.059 -0.210 0.000 1.012 202 L HN 0.220 nan 8.230 nan 0.000 0.461 203 A N -1.257 121.440 122.820 -0.206 0.000 2.548 203 A HA 0.440 4.486 4.320 -0.456 0.000 0.236 203 A C 1.495 178.948 177.584 -0.217 0.000 1.246 203 A CA 0.483 52.381 52.037 -0.232 0.000 0.993 203 A CB 0.310 19.108 19.000 -0.336 0.000 1.209 203 A HN 0.282 nan 8.150 nan 0.000 0.570 204 G N -0.076 108.604 108.800 -0.200 0.000 2.283 204 G HA2 -0.248 3.439 3.960 -0.456 0.000 0.280 204 G HA3 -0.248 3.439 3.960 -0.456 0.000 0.280 204 G C -0.098 174.673 174.900 -0.215 0.000 1.029 204 G CA 1.056 46.040 45.100 -0.194 0.000 0.840 204 G HN 0.891 nan 8.290 nan 0.000 0.505 205 E N -1.114 118.928 120.200 -0.263 0.000 2.352 205 E HA 0.531 4.607 4.350 -0.456 0.000 0.280 205 E C -0.196 176.172 176.600 -0.387 0.000 0.930 205 E CA -1.018 55.206 56.400 -0.295 0.000 0.765 205 E CB 1.130 30.637 29.700 -0.322 0.000 1.219 205 E HN 0.181 nan 8.360 nan 0.000 0.434 206 L N 4.911 125.909 121.223 -0.375 0.000 2.334 206 L HA 0.382 4.448 4.340 -0.456 0.000 0.277 206 L C -1.418 175.091 176.870 -0.602 0.000 1.075 206 L CA -1.607 52.932 54.840 -0.501 0.000 0.804 206 L CB 1.021 42.815 42.059 -0.442 0.000 1.174 206 L HN 0.553 nan 8.230 nan 0.000 0.438 207 P HA -0.051 nan 4.420 nan 0.000 0.222 207 P C -0.854 176.196 177.300 -0.416 0.000 1.153 207 P CA 0.958 63.505 63.100 -0.921 0.000 0.798 207 P CB 0.181 30.998 31.700 -1.473 0.000 0.796 208 W N -2.615 118.634 121.300 -0.086 0.000 3.146 208 W HA 0.399 4.785 4.660 -0.456 0.000 0.319 208 W C -0.001 176.485 176.519 -0.055 0.000 1.258 208 W CA -0.836 56.501 57.345 -0.014 0.000 1.189 208 W CB -0.490 29.030 29.460 0.100 0.000 1.412 208 W HN -0.443 nan 8.180 nan 0.000 0.567 209 D N 0.609 121.144 120.400 0.226 0.000 2.144 209 D HA -0.099 4.267 4.640 -0.456 0.000 0.199 209 D C 0.429 176.824 176.300 0.158 0.000 0.984 209 D CA 2.013 56.085 54.000 0.120 0.000 0.834 209 D CB 0.328 41.181 40.800 0.088 0.000 0.955 209 D HN 0.520 nan 8.370 nan 0.000 0.465 210 Q N -1.792 118.144 119.800 0.227 0.000 2.647 210 Q HA 0.335 4.401 4.340 -0.456 0.000 0.283 210 Q C -3.048 172.855 176.000 -0.162 0.000 0.943 210 Q CA -1.550 54.318 55.803 0.109 0.000 0.813 210 Q CB 2.168 30.902 28.738 -0.005 0.000 1.477 210 Q HN -0.192 nan 8.270 nan 0.000 0.393 211 P HA 0.080 nan 4.420 nan 0.000 0.225 211 P C -0.967 175.706 177.300 -1.045 0.000 1.830 211 P CA 0.085 62.392 63.100 -1.321 0.000 1.051 211 P CB 0.131 31.183 31.700 -1.079 0.000 1.929 212 S N 0.233 115.596 115.700 -0.562 0.000 2.548 212 S HA 0.360 4.556 4.470 -0.456 0.000 0.286 212 S C 0.659 175.296 174.600 0.060 0.000 1.098 212 S CA -0.694 57.391 58.200 -0.192 0.000 0.930 212 S CB 1.472 64.597 63.200 -0.124 0.000 1.070 212 S HN -0.021 nan 8.310 nan 0.000 0.480 213 D N 1.814 122.277 120.400 0.105 0.000 2.263 213 D HA -0.097 4.270 4.640 -0.456 0.000 0.208 213 D C 1.905 178.246 176.300 0.070 0.000 0.971 213 D CA 1.681 55.748 54.000 0.112 0.000 0.867 213 D CB -0.231 40.605 40.800 0.060 0.000 0.929 213 D HN 0.713 nan 8.370 nan 0.000 0.492 214 S N -0.662 115.064 115.700 0.043 0.000 2.561 214 S HA -0.064 4.133 4.470 -0.456 0.000 0.225 214 S C 1.090 175.720 174.600 0.051 0.000 0.977 214 S CA -0.366 57.855 58.200 0.035 0.000 0.926 214 S CB -0.356 62.855 63.200 0.017 0.000 0.769 214 S HN 0.225 nan 8.310 nan 0.000 0.533 215 C N 2.627 121.969 119.300 0.071 0.000 2.246 215 C HA 0.483 4.670 4.460 -0.456 0.000 0.329 215 C C 1.777 176.849 174.990 0.137 0.000 1.221 215 C CA -0.616 58.462 59.018 0.100 0.000 1.697 215 C CB 0.147 27.947 27.740 0.100 0.000 2.312 215 C HN 0.684 nan 8.230 nan 0.000 0.509 216 Q N 3.163 123.035 119.800 0.119 0.000 2.077 216 Q HA -0.203 3.864 4.340 -0.456 0.000 0.206 216 Q C 1.690 177.791 176.000 0.169 0.000 0.989 216 Q CA 2.496 58.370 55.803 0.118 0.000 0.853 216 Q CB 0.016 28.812 28.738 0.096 0.000 0.907 216 Q HN 0.887 nan 8.270 nan 0.000 0.418 217 E N -1.201 119.138 120.200 0.232 0.000 2.110 217 E HA -0.173 3.903 4.350 -0.456 0.000 0.193 217 E C 1.594 178.482 176.600 0.481 0.000 0.988 217 E CA 1.281 57.890 56.400 0.348 0.000 0.804 217 E CB -0.430 29.498 29.700 0.379 0.000 0.745 217 E HN 0.498 nan 8.360 nan 0.000 0.458 218 Y N 0.836 121.258 120.300 0.202 0.000 2.242 218 Y HA -0.156 4.121 4.550 -0.455 0.000 0.291 218 Y C 2.206 178.117 175.900 0.019 0.000 1.137 218 Y CA 1.396 59.424 58.100 -0.120 0.000 1.181 218 Y CB -0.288 37.856 38.460 -0.526 0.000 0.989 218 Y HN -0.062 nan 8.280 nan 0.000 0.527 219 S N 0.237 115.937 115.700 0.001 0.000 2.368 219 S HA -0.186 4.010 4.470 -0.456 0.000 0.225 219 S C 1.550 176.126 174.600 -0.041 0.000 1.030 219 S CA 1.423 59.577 58.200 -0.077 0.000 0.999 219 S CB -0.387 62.815 63.200 0.004 0.000 0.844 219 S HN 0.526 nan 8.310 nan 0.000 0.459 220 D N 0.518 120.961 120.400 0.071 0.000 2.123 220 D HA -0.127 4.239 4.640 -0.456 0.000 0.196 220 D C 1.471 177.826 176.300 0.092 0.000 0.992 220 D CA 0.710 54.761 54.000 0.084 0.000 0.833 220 D CB -0.345 40.539 40.800 0.140 0.000 0.954 220 D HN 0.566 nan 8.370 nan 0.000 0.455 221 W N 2.015 123.299 121.300 -0.027 0.000 2.355 221 W HA -0.181 4.206 4.660 -0.455 0.000 0.309 221 W C 1.576 177.953 176.519 -0.236 0.000 1.206 221 W CA 0.970 58.238 57.345 -0.127 0.000 1.284 221 W CB -0.013 29.490 29.460 0.073 0.000 1.145 221 W HN -0.042 nan 8.180 nan 0.000 0.502 222 K N 0.365 120.564 120.400 -0.335 0.000 2.280 222 K HA -0.165 3.882 4.320 -0.456 0.000 0.202 222 K C 1.330 177.730 176.600 -0.334 0.000 1.047 222 K CA 1.416 57.433 56.287 -0.451 0.000 0.942 222 K CB -0.272 31.983 32.500 -0.408 0.000 0.739 222 K HN 0.329 nan 8.250 nan 0.000 0.457 223 E N 0.927 120.989 120.200 -0.230 0.000 2.437 223 E HA 0.010 4.086 4.350 -0.456 0.000 0.189 223 E C -0.515 175.982 176.600 -0.172 0.000 1.054 223 E CA -0.074 56.230 56.400 -0.160 0.000 0.874 223 E CB 0.236 29.888 29.700 -0.080 0.000 1.011 223 E HN 0.124 nan 8.360 nan 0.000 0.474 224 K N 0.488 120.717 120.400 -0.285 0.000 3.129 224 K HA -0.214 3.832 4.320 -0.456 0.000 0.273 224 K C -0.638 175.877 176.600 -0.141 0.000 1.123 224 K CA 0.749 56.875 56.287 -0.268 0.000 0.800 224 K CB -1.988 30.366 32.500 -0.243 0.000 1.238 224 K HN 0.215 nan 8.250 nan 0.000 0.492 225 K N 1.724 122.029 120.400 -0.159 0.000 2.480 225 K HA 0.045 4.092 4.320 -0.456 0.000 0.241 225 K C 1.345 177.734 176.600 -0.352 0.000 1.261 225 K CA 0.502 56.559 56.287 -0.383 0.000 1.193 225 K CB -0.072 32.169 32.500 -0.432 0.000 1.598 225 K HN 0.314 nan 8.250 nan 0.000 0.278 226 T N -2.551 111.937 114.554 -0.111 0.000 3.160 226 T HA -0.103 3.973 4.350 -0.456 0.000 0.257 226 T C 1.437 176.233 174.700 0.159 0.000 1.147 226 T CA 0.226 62.404 62.100 0.129 0.000 1.064 226 T CB -0.468 68.508 68.868 0.181 0.000 0.949 226 T HN 0.545 nan 8.240 nan 0.000 0.526 227 Y N 0.457 120.866 120.300 0.180 0.000 2.546 227 Y HA 0.551 4.828 4.550 -0.455 0.000 0.287 227 Y C 0.579 176.556 175.900 0.128 0.000 1.158 227 Y CA -1.202 56.974 58.100 0.127 0.000 1.307 227 Y CB -0.701 37.808 38.460 0.082 0.000 1.036 227 Y HN 0.155 nan 8.280 nan 0.000 0.532 228 L N 1.072 122.263 121.223 -0.054 0.000 2.387 228 L HA 0.293 4.360 4.340 -0.456 0.000 0.266 228 L C 0.075 176.955 176.870 0.017 0.000 1.059 228 L CA -1.021 53.834 54.840 0.025 0.000 0.801 228 L CB 0.499 42.548 42.059 -0.017 0.000 1.223 228 L HN 0.089 nan 8.230 nan 0.000 0.456 229 N N 1.903 120.560 118.700 -0.072 0.000 2.482 229 N HA 0.124 4.591 4.740 -0.456 0.000 0.260 229 N C -1.724 173.496 175.510 -0.483 0.000 1.236 229 N CA -1.165 51.746 53.050 -0.231 0.000 0.938 229 N CB 0.809 39.189 38.487 -0.180 0.000 1.128 229 N HN 0.388 nan 8.380 nan 0.000 0.448 230 P HA 0.020 nan 4.420 nan 0.000 0.245 230 P C 0.692 177.600 177.300 -0.653 0.000 1.206 230 P CA 0.586 63.236 63.100 -0.750 0.000 0.781 230 P CB 0.057 31.221 31.700 -0.894 0.000 0.994 231 W N 2.945 124.164 121.300 -0.135 0.000 2.342 231 W HA -0.167 4.220 4.660 -0.456 0.000 0.297 231 W C 2.294 178.778 176.519 -0.057 0.000 1.213 231 W CA 1.183 58.471 57.345 -0.096 0.000 1.251 231 W CB -1.099 28.362 29.460 0.001 0.000 1.136 231 W HN 0.066 nan 8.180 nan 0.000 0.526 232 K N 1.060 121.510 120.400 0.083 0.000 2.280 232 K HA -0.063 3.984 4.320 -0.456 0.000 0.202 232 K C 1.388 177.996 176.600 0.012 0.000 1.047 232 K CA 1.385 57.716 56.287 0.073 0.000 0.942 232 K CB -0.435 32.110 32.500 0.074 0.000 0.739 232 K HN 0.113 nan 8.250 nan 0.000 0.457 233 K N 0.714 121.082 120.400 -0.053 0.000 2.487 233 K HA 0.175 4.222 4.320 -0.456 0.000 0.192 233 K C 0.080 176.638 176.600 -0.069 0.000 1.027 233 K CA 0.187 56.431 56.287 -0.071 0.000 1.054 233 K CB 0.118 32.546 32.500 -0.120 0.000 0.824 233 K HN 0.186 nan 8.250 nan 0.000 0.510 234 I N 1.401 121.941 120.570 -0.050 0.000 2.377 234 I HA 0.072 3.969 4.170 -0.456 0.000 0.293 234 I C 0.011 176.101 176.117 -0.045 0.000 0.987 234 I CA -1.003 60.254 61.300 -0.071 0.000 1.185 234 I CB 1.374 39.323 38.000 -0.084 0.000 1.341 234 I HN -0.014 nan 8.210 nan 0.000 0.455 235 D N 3.222 123.576 120.400 -0.075 0.000 2.390 235 D HA -0.057 4.310 4.640 -0.456 0.000 0.236 235 D C 1.411 177.683 176.300 -0.046 0.000 1.189 235 D CA 0.380 54.355 54.000 -0.042 0.000 0.887 235 D CB 1.069 41.853 40.800 -0.026 0.000 1.198 235 D HN 0.602 nan 8.370 nan 0.000 0.444 236 S N 2.093 117.796 115.700 0.005 0.000 2.382 236 S HA -0.220 3.976 4.470 -0.456 0.000 0.228 236 S C 1.953 176.562 174.600 0.014 0.000 1.027 236 S CA 1.021 59.237 58.200 0.027 0.000 0.991 236 S CB -0.576 62.653 63.200 0.047 0.000 0.823 236 S HN 0.543 nan 8.310 nan 0.000 0.469 237 A N 3.274 126.104 122.820 0.017 0.000 1.855 237 A HA 0.112 4.159 4.320 -0.456 0.000 0.215 237 A C 0.405 177.929 177.584 -0.101 0.000 1.191 237 A CA 1.318 53.398 52.037 0.072 0.000 0.613 237 A CB -1.627 17.525 19.000 0.252 0.000 0.829 237 A HN 0.616 nan 8.150 nan 0.000 0.442 238 P HA -0.095 nan 4.420 nan 0.000 0.221 238 P C 1.572 178.610 177.300 -0.437 0.000 1.150 238 P CA 0.760 63.285 63.100 -0.958 0.000 0.800 238 P CB -0.123 30.613 31.700 -1.607 0.000 0.787 239 L N 0.335 121.417 121.223 -0.236 0.000 2.093 239 L HA -0.019 4.048 4.340 -0.456 0.000 0.208 239 L C 2.421 179.297 176.870 0.011 0.000 1.085 239 L CA 1.767 56.550 54.840 -0.095 0.000 0.755 239 L CB -1.487 40.577 42.059 0.008 0.000 0.904 239 L HN -0.110 nan 8.230 nan 0.000 0.435 240 A N -0.645 122.218 122.820 0.072 0.000 1.933 240 A HA -0.190 3.857 4.320 -0.456 0.000 0.218 240 A C 2.200 179.856 177.584 0.120 0.000 1.175 240 A CA 1.845 53.974 52.037 0.153 0.000 0.628 240 A CB -0.929 18.136 19.000 0.108 0.000 0.814 240 A HN 0.490 nan 8.150 nan 0.000 0.444 241 L N -0.344 120.910 121.223 0.052 0.000 2.056 241 L HA -0.032 4.035 4.340 -0.456 0.000 0.207 241 L C 2.168 179.056 176.870 0.029 0.000 1.078 241 L CA 1.595 56.477 54.840 0.070 0.000 0.749 241 L CB -0.610 41.494 42.059 0.076 0.000 0.901 241 L HN 0.369 nan 8.230 nan 0.000 0.433 242 L N -1.009 120.176 121.223 -0.063 0.000 2.131 242 L HA -0.252 3.814 4.340 -0.456 0.000 0.210 242 L C 2.453 179.359 176.870 0.059 0.000 1.092 242 L CA 1.398 56.181 54.840 -0.096 0.000 0.759 242 L CB -0.637 41.303 42.059 -0.198 0.000 0.903 242 L HN 0.423 nan 8.230 nan 0.000 0.435 243 H N -0.397 118.759 119.070 0.143 0.000 2.421 243 H HA -0.130 4.153 4.556 -0.455 0.000 0.298 243 H C 2.113 177.486 175.328 0.074 0.000 1.087 243 H CA 1.213 57.323 56.048 0.104 0.000 1.330 243 H CB 0.246 29.966 29.762 -0.070 0.000 1.388 243 H HN 0.221 nan 8.280 nan 0.000 0.526 244 K N -0.199 120.311 120.400 0.183 0.000 2.243 244 K HA 0.024 4.071 4.320 -0.456 0.000 0.201 244 K C 1.731 178.418 176.600 0.145 0.000 1.051 244 K CA 0.692 57.062 56.287 0.139 0.000 0.970 244 K CB 0.413 32.985 32.500 0.119 0.000 0.755 244 K HN 0.279 nan 8.250 nan 0.000 0.465 245 I N 0.915 121.559 120.570 0.124 0.000 2.339 245 I HA -0.138 3.759 4.170 -0.456 0.000 0.245 245 I C 0.998 177.160 176.117 0.075 0.000 1.096 245 I CA 0.782 62.146 61.300 0.107 0.000 1.408 245 I CB 0.123 38.156 38.000 0.055 0.000 1.092 245 I HN 0.003 nan 8.210 nan 0.000 0.423 246 L N 2.342 123.558 121.223 -0.012 0.000 2.727 246 L HA 0.192 4.259 4.340 -0.456 0.000 0.237 246 L C -0.578 176.526 176.870 0.391 0.000 1.370 246 L CA -0.287 54.428 54.840 -0.209 0.000 1.248 246 L CB -0.277 41.561 42.059 -0.369 0.000 1.556 246 L HN -0.043 nan 8.230 nan 0.000 0.420 247 V N 0.538 120.719 119.914 0.445 0.000 2.394 247 V HA 0.059 3.906 4.120 -0.456 0.000 0.282 247 V C 1.293 177.696 176.094 0.515 0.000 1.031 247 V CA -0.318 62.215 62.300 0.388 0.000 0.881 247 V CB 1.921 33.886 31.823 0.237 0.000 0.982 247 V HN 0.538 nan 8.190 nan 0.000 0.451 248 E N 4.345 124.787 120.200 0.404 0.000 2.070 248 E HA -0.224 3.853 4.350 -0.456 0.000 0.197 248 E C 1.155 177.847 176.600 0.154 0.000 1.004 248 E CA 1.210 57.786 56.400 0.294 0.000 0.805 248 E CB 0.056 29.880 29.700 0.206 0.000 0.744 248 E HN 0.793 nan 8.360 nan 0.000 0.451 249 N N 0.736 119.514 118.700 0.130 0.000 2.416 249 N HA 0.012 4.478 4.740 -0.456 0.000 0.265 249 N C -1.845 173.731 175.510 0.111 0.000 1.195 249 N CA -1.217 51.887 53.050 0.090 0.000 0.943 249 N CB 1.042 39.570 38.487 0.068 0.000 1.115 249 N HN 0.022 nan 8.380 nan 0.000 0.481 250 P HA -0.064 nan 4.420 nan 0.000 0.223 250 P C 0.643 177.996 177.300 0.087 0.000 1.151 250 P CA 0.873 64.040 63.100 0.111 0.000 0.787 250 P CB 0.318 32.079 31.700 0.102 0.000 0.788 251 S N -0.224 115.519 115.700 0.071 0.000 2.461 251 S HA 0.075 4.272 4.470 -0.456 0.000 0.228 251 S C 1.974 176.599 174.600 0.042 0.000 1.005 251 S CA 0.969 59.192 58.200 0.038 0.000 0.942 251 S CB -0.410 62.814 63.200 0.041 0.000 0.776 251 S HN 0.207 nan 8.310 nan 0.000 0.514 252 A N 0.973 123.831 122.820 0.062 0.000 2.220 252 A HA 0.247 4.294 4.320 -0.456 0.000 0.211 252 A C 1.075 178.709 177.584 0.084 0.000 1.176 252 A CA -0.199 51.874 52.037 0.061 0.000 0.834 252 A CB -0.068 18.966 19.000 0.057 0.000 0.868 252 A HN 0.342 nan 8.150 nan 0.000 0.488 253 R N 0.378 120.947 120.500 0.114 0.000 2.679 253 R HA 0.274 4.341 4.340 -0.456 0.000 0.268 253 R C -0.050 176.321 176.300 0.118 0.000 1.044 253 R CA -0.238 55.951 56.100 0.149 0.000 1.105 253 R CB 0.193 30.619 30.300 0.210 0.000 0.989 253 R HN 0.423 nan 8.270 nan 0.000 0.447 254 I N 3.050 123.695 120.570 0.125 0.000 2.813 254 I HA -0.039 3.858 4.170 -0.456 0.000 0.287 254 I C 0.372 176.552 176.117 0.106 0.000 1.196 254 I CA 0.456 61.819 61.300 0.105 0.000 1.421 254 I CB 0.843 38.911 38.000 0.113 0.000 1.365 254 I HN 0.825 nan 8.210 nan 0.000 0.591 255 T N 4.302 118.904 114.554 0.080 0.000 2.912 255 T HA 0.379 4.456 4.350 -0.456 0.000 0.280 255 T C 1.429 176.173 174.700 0.073 0.000 0.989 255 T CA -0.748 61.398 62.100 0.077 0.000 0.995 255 T CB 1.413 70.312 68.868 0.053 0.000 1.077 255 T HN 0.523 nan 8.240 nan 0.000 0.531 256 I N 0.812 121.429 120.570 0.079 0.000 2.163 256 I HA -0.079 3.818 4.170 -0.456 0.000 0.243 256 I C -0.682 175.428 176.117 -0.011 0.000 1.085 256 I CA 1.169 62.495 61.300 0.042 0.000 1.347 256 I CB -1.553 36.478 38.000 0.053 0.000 1.044 256 I HN 0.498 nan 8.210 nan 0.000 0.408 257 P HA -0.153 nan 4.420 nan 0.000 0.216 257 P C 1.060 178.343 177.300 -0.028 0.000 1.150 257 P CA 1.513 64.605 63.100 -0.013 0.000 0.837 257 P CB -0.027 31.680 31.700 0.012 0.000 0.786 258 D N -1.226 119.172 120.400 -0.003 0.000 2.149 258 D HA -0.037 4.330 4.640 -0.456 0.000 0.201 258 D C 1.995 178.293 176.300 -0.004 0.000 0.972 258 D CA 0.715 54.719 54.000 0.007 0.000 0.835 258 D CB -0.523 40.297 40.800 0.033 0.000 0.966 258 D HN 0.164 nan 8.370 nan 0.000 0.476 259 I N 0.938 121.502 120.570 -0.010 0.000 2.208 259 I HA -0.265 3.632 4.170 -0.456 0.000 0.245 259 I C 2.088 178.036 176.117 -0.281 0.000 1.097 259 I CA 1.166 62.459 61.300 -0.011 0.000 1.363 259 I CB -0.119 37.922 38.000 0.067 0.000 1.051 259 I HN -0.087 nan 8.210 nan 0.000 0.413 260 K N 0.738 120.881 120.400 -0.428 0.000 2.442 260 K HA -0.139 3.907 4.320 -0.456 0.000 0.198 260 K C 1.393 177.850 176.600 -0.238 0.000 1.044 260 K CA 0.939 56.820 56.287 -0.675 0.000 0.948 260 K CB 0.005 32.289 32.500 -0.359 0.000 0.762 260 K HN 0.368 nan 8.250 nan 0.000 0.472 261 K N 0.572 120.919 120.400 -0.088 0.000 2.358 261 K HA 0.026 4.073 4.320 -0.456 0.000 0.200 261 K C -0.158 176.493 176.600 0.085 0.000 1.030 261 K CA -0.175 56.126 56.287 0.023 0.000 1.097 261 K CB 0.386 32.898 32.500 0.020 0.000 0.862 261 K HN 0.112 nan 8.250 nan 0.000 0.534 262 D N 1.080 121.551 120.400 0.119 0.000 2.382 262 D HA -0.037 4.329 4.640 -0.456 0.000 0.240 262 D C 1.240 177.684 176.300 0.240 0.000 1.146 262 D CA -0.023 54.094 54.000 0.195 0.000 0.897 262 D CB 1.022 41.981 40.800 0.265 0.000 1.197 262 D HN -0.039 nan 8.370 nan 0.000 0.432 263 R N 2.462 123.090 120.500 0.213 0.000 2.073 263 R HA -0.152 3.914 4.340 -0.456 0.000 0.234 263 R C 1.783 178.225 176.300 0.237 0.000 1.134 263 R CA 1.472 57.688 56.100 0.194 0.000 0.952 263 R CB -0.420 29.977 30.300 0.162 0.000 0.850 263 R HN 0.787 nan 8.270 nan 0.000 0.433 264 W N 0.264 121.637 121.300 0.123 0.000 2.388 264 W HA -0.206 4.180 4.660 -0.456 0.000 0.294 264 W C 1.796 178.406 176.519 0.151 0.000 1.212 264 W CA 1.375 58.779 57.345 0.098 0.000 1.271 264 W CB -0.546 28.945 29.460 0.052 0.000 1.126 264 W HN 0.178 nan 8.180 nan 0.000 0.535 265 Y N 1.449 121.839 120.300 0.150 0.000 2.207 265 Y HA -0.248 4.028 4.550 -0.456 0.000 0.287 265 Y C 1.760 177.679 175.900 0.032 0.000 1.156 265 Y CA 2.282 60.431 58.100 0.082 0.000 1.182 265 Y CB -0.510 38.127 38.460 0.295 0.000 0.979 265 Y HN -0.098 nan 8.280 nan 0.000 0.521 266 N N 0.637 119.431 118.700 0.157 0.000 2.268 266 N HA 0.015 4.481 4.740 -0.456 0.000 0.204 266 N C -0.372 175.118 175.510 -0.033 0.000 1.124 266 N CA 0.099 53.192 53.050 0.072 0.000 0.838 266 N CB 0.139 38.701 38.487 0.125 0.000 0.994 266 N HN 0.283 nan 8.380 nan 0.000 0.489 267 K N 2.169 122.484 120.400 -0.141 0.000 2.276 267 K HA 0.260 4.306 4.320 -0.456 0.000 0.283 267 K C -2.621 173.892 176.600 -0.146 0.000 1.044 267 K CA -1.411 54.802 56.287 -0.123 0.000 0.944 267 K CB 0.891 33.311 32.500 -0.133 0.000 1.012 267 K HN -0.192 nan 8.250 nan 0.000 0.472 268 P HA 0.166 nan 4.420 nan 0.000 0.276 268 P C -1.156 176.096 177.300 -0.080 0.000 1.243 268 P CA -0.065 62.990 63.100 -0.075 0.000 0.768 268 P CB 0.624 32.299 31.700 -0.042 0.000 0.856 269 L N 2.775 123.938 121.223 -0.100 0.000 2.388 269 L HA 0.600 4.667 4.340 -0.456 0.000 0.264 269 L C 0.238 177.065 176.870 -0.071 0.000 0.998 269 L CA -0.769 54.021 54.840 -0.084 0.000 0.817 269 L CB 2.653 44.639 42.059 -0.121 0.000 1.338 269 L HN 0.251 nan 8.230 nan 0.000 0.414 270 K N 0.000 120.371 120.400 -0.048 0.000 2.780 270 K HA 0.000 4.047 4.320 -0.456 0.000 0.191 270 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 270 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543