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 3p4s_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 E N 3.012 123.185 120.200 -0.044 0.000 2.176 2 E HA 0.766 5.115 4.350 -0.001 0.000 0.267 2 E C -1.276 175.273 176.600 -0.085 0.000 0.893 2 E CA -0.300 56.068 56.400 -0.053 0.000 0.761 2 E CB 1.067 30.743 29.700 -0.040 0.000 1.133 2 E HN 0.679 nan 8.360 nan 0.000 0.409 3 M N 2.795 122.328 119.600 -0.112 0.000 2.484 3 M HA 0.400 4.879 4.480 -0.001 0.000 0.289 3 M C -0.594 175.566 176.300 -0.234 0.000 1.206 3 M CA -0.845 54.341 55.300 -0.190 0.000 0.892 3 M CB 2.718 35.193 32.600 -0.209 0.000 1.712 3 M HN 0.114 nan 8.290 nan 0.000 0.462 4 K N 1.788 121.951 120.400 -0.394 0.000 2.185 4 K HA 0.449 4.768 4.320 -0.001 0.000 0.271 4 K C -0.985 175.212 176.600 -0.671 0.000 1.013 4 K CA -0.593 55.443 56.287 -0.418 0.000 0.943 4 K CB 0.627 32.907 32.500 -0.366 0.000 0.998 4 K HN 0.489 nan 8.250 nan 0.000 0.468 5 N N 2.519 121.238 118.700 0.031 0.000 2.480 5 N HA 0.176 4.915 4.740 -0.001 0.000 0.289 5 N C -1.385 174.426 175.510 0.502 0.000 1.073 5 N CA -0.722 52.589 53.050 0.434 0.000 0.885 5 N CB 1.311 39.904 38.487 0.178 0.000 1.421 5 N HN 0.316 nan 8.380 nan 0.000 0.503 6 L N 0.898 122.338 121.223 0.361 0.000 2.380 6 L HA 0.295 4.634 4.340 -0.001 0.000 0.273 6 L C 0.623 177.544 176.870 0.084 0.000 1.138 6 L CA -0.091 54.772 54.840 0.038 0.000 0.832 6 L CB 0.415 42.318 42.059 -0.261 0.000 1.124 6 L HN 0.415 nan 8.230 nan 0.000 0.454 7 K N 5.079 125.526 120.400 0.080 0.000 2.436 7 K HA 0.264 4.583 4.320 -0.001 0.000 0.282 7 K C -0.984 175.662 176.600 0.077 0.000 1.044 7 K CA 0.236 56.581 56.287 0.096 0.000 1.028 7 K CB 0.069 32.614 32.500 0.075 0.000 0.919 7 K HN 0.630 nan 8.250 nan 0.000 0.474 8 I N 3.662 124.299 120.570 0.113 0.000 2.406 8 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 8 I C -0.496 175.699 176.117 0.130 0.000 0.999 8 I CA -0.763 60.592 61.300 0.092 0.000 1.124 8 I CB 1.930 39.978 38.000 0.080 0.000 1.289 8 I HN 0.545 nan 8.210 nan 0.000 0.441 9 E N 5.082 125.334 120.200 0.088 0.000 2.133 9 E HA 0.510 4.859 4.350 -0.001 0.000 0.274 9 E C -1.379 175.271 176.600 0.083 0.000 0.930 9 E CA -0.420 56.036 56.400 0.092 0.000 0.770 9 E CB 1.592 31.334 29.700 0.070 0.000 1.104 9 E HN 0.300 nan 8.360 nan 0.000 0.403 10 V N 5.142 125.129 119.914 0.121 0.000 2.378 10 V HA 0.253 4.372 4.120 -0.001 0.000 0.288 10 V C -0.335 175.799 176.094 0.067 0.000 1.016 10 V CA -1.021 61.336 62.300 0.094 0.000 0.840 10 V CB 1.669 33.562 31.823 0.117 0.000 0.994 10 V HN 0.502 nan 8.190 nan 0.000 0.431 11 V N 6.632 126.566 119.914 0.034 0.000 2.485 11 V HA 0.251 4.370 4.120 -0.001 0.000 0.287 11 V C 0.618 176.711 176.094 -0.002 0.000 1.022 11 V CA 0.048 62.353 62.300 0.007 0.000 1.067 11 V CB 0.021 31.855 31.823 0.018 0.000 0.967 11 V HN 0.761 nan 8.190 nan 0.000 0.479 12 R N 3.616 124.064 120.500 -0.085 0.000 2.664 12 R HA 0.618 4.958 4.340 -0.001 0.000 0.286 12 R C -1.501 174.792 176.300 -0.012 0.000 0.967 12 R CA -0.804 55.255 56.100 -0.068 0.000 0.933 12 R CB 2.436 32.664 30.300 -0.119 0.000 1.146 12 R HN 0.704 nan 8.270 nan 0.000 0.468 13 Y N 1.503 121.768 120.300 -0.058 0.000 2.441 13 Y HA 0.322 4.871 4.550 -0.001 0.000 0.334 13 Y C -1.509 174.403 175.900 0.020 0.000 1.061 13 Y CA -0.887 57.211 58.100 -0.004 0.000 1.032 13 Y CB 1.861 40.329 38.460 0.013 0.000 1.266 13 Y HN 0.476 nan 8.280 nan 0.000 0.441 14 N N 7.491 125.855 118.700 -0.561 0.000 2.399 14 N HA 0.388 5.127 4.740 -0.001 0.000 0.280 14 N C -2.338 172.782 175.510 -0.650 0.000 1.008 14 N CA -2.410 50.384 53.050 -0.428 0.000 0.894 14 N CB 2.841 41.216 38.487 -0.187 0.000 1.273 14 N HN 0.401 nan 8.380 nan 0.000 0.486 15 P HA -0.077 nan 4.420 nan 0.000 0.220 15 P C 0.449 177.660 177.300 -0.148 0.000 1.148 15 P CA 1.224 64.176 63.100 -0.247 0.000 0.803 15 P CB 0.752 32.422 31.700 -0.050 0.000 0.782 16 E N -0.643 119.482 120.200 -0.126 0.000 2.072 16 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 16 E C 1.781 178.337 176.600 -0.074 0.000 0.982 16 E CA 0.942 57.297 56.400 -0.074 0.000 0.803 16 E CB 0.003 29.670 29.700 -0.055 0.000 0.755 16 E HN 0.112 nan 8.360 nan 0.000 0.453 17 V N 0.554 120.406 119.914 -0.104 0.000 3.250 17 V HA 0.009 4.128 4.120 -0.001 0.000 0.240 17 V C -0.414 175.636 176.094 -0.072 0.000 1.275 17 V CA 0.155 62.413 62.300 -0.068 0.000 1.206 17 V CB 0.508 32.305 31.823 -0.042 0.000 0.976 17 V HN 0.046 nan 8.190 nan 0.000 0.467 18 D N 1.641 121.949 120.400 -0.153 0.000 2.325 18 D HA 0.245 4.885 4.640 -0.001 0.000 0.251 18 D C 1.365 177.654 176.300 -0.018 0.000 1.196 18 D CA 0.587 54.531 54.000 -0.092 0.000 0.866 18 D CB 1.777 42.498 40.800 -0.132 0.000 1.101 18 D HN 0.413 nan 8.370 nan 0.000 0.476 19 T N -0.148 114.460 114.554 0.090 0.000 2.896 19 T HA 0.208 4.557 4.350 -0.001 0.000 0.263 19 T C 0.765 175.605 174.700 0.233 0.000 1.050 19 T CA 0.164 62.348 62.100 0.140 0.000 1.140 19 T CB 0.277 69.195 68.868 0.083 0.000 0.877 19 T HN 0.357 nan 8.240 nan 0.000 0.457 20 A N 2.422 125.385 122.820 0.238 0.000 2.398 20 A HA 0.672 4.991 4.320 -0.001 0.000 0.301 20 A C -2.978 174.793 177.584 0.312 0.000 1.041 20 A CA -1.958 50.222 52.037 0.238 0.000 0.711 20 A CB 1.183 20.267 19.000 0.139 0.000 1.240 20 A HN 0.194 nan 8.150 nan 0.000 0.420 21 P HA 0.150 nan 4.420 nan 0.000 0.265 21 P C -0.754 176.655 177.300 0.181 0.000 1.222 21 P CA 0.655 63.913 63.100 0.263 0.000 0.767 21 P CB 0.121 31.888 31.700 0.112 0.000 0.801 22 H N 0.105 119.248 119.070 0.122 0.000 2.567 22 H HA 0.451 5.006 4.556 -0.001 0.000 0.345 22 H C -0.598 174.779 175.328 0.083 0.000 1.169 22 H CA -0.980 55.120 56.048 0.087 0.000 1.227 22 H CB 0.892 30.698 29.762 0.073 0.000 1.607 22 H HN 0.177 nan 8.280 nan 0.000 0.534 23 S N 0.264 116.052 115.700 0.146 0.000 2.565 23 S HA 0.527 4.996 4.470 -0.001 0.000 0.276 23 S C -0.057 174.607 174.600 0.107 0.000 1.326 23 S CA -0.215 58.041 58.200 0.093 0.000 1.045 23 S CB 0.681 63.948 63.200 0.111 0.000 0.918 23 S HN 0.832 nan 8.310 nan 0.000 0.505 24 A N 2.784 125.615 122.820 0.019 0.000 2.375 24 A HA 0.689 5.009 4.320 -0.001 0.000 0.295 24 A C -0.653 176.685 177.584 -0.411 0.000 1.066 24 A CA -0.907 51.022 52.037 -0.181 0.000 0.722 24 A CB 0.536 19.481 19.000 -0.091 0.000 1.206 24 A HN 0.753 nan 8.150 nan 0.000 0.435 25 F N 0.965 120.542 119.950 -0.621 0.000 2.420 25 F HA 0.892 5.418 4.527 -0.001 0.000 0.342 25 F C -0.874 174.447 175.800 -0.798 0.000 1.113 25 F CA -0.902 56.790 58.000 -0.514 0.000 1.059 25 F CB 0.546 39.410 39.000 -0.227 0.000 1.128 25 F HN 0.483 nan 8.300 nan 0.000 0.475 26 Y N -0.118 120.272 120.300 0.150 0.000 2.644 26 Y HA 0.521 5.071 4.550 -0.001 0.000 0.338 26 Y C -0.823 175.158 175.900 0.135 0.000 1.119 26 Y CA -1.373 56.782 58.100 0.092 0.000 1.060 26 Y CB 1.910 40.388 38.460 0.031 0.000 1.294 26 Y HN 0.679 nan 8.280 nan 0.000 0.472 27 E N 1.038 121.421 120.200 0.304 0.000 2.256 27 E HA 0.706 5.055 4.350 -0.001 0.000 0.268 27 E C -2.137 174.602 176.600 0.231 0.000 0.877 27 E CA -0.629 55.909 56.400 0.230 0.000 0.757 27 E CB 2.247 32.062 29.700 0.193 0.000 1.183 27 E HN 0.465 nan 8.360 nan 0.000 0.418 28 V N 5.311 125.340 119.914 0.192 0.000 2.623 28 V HA 0.333 4.452 4.120 -0.001 0.000 0.304 28 V C -2.425 173.688 176.094 0.032 0.000 1.054 28 V CA -2.084 60.294 62.300 0.130 0.000 0.882 28 V CB 2.043 33.960 31.823 0.156 0.000 1.002 28 V HN 0.696 nan 8.190 nan 0.000 0.424 29 P HA 0.010 nan 4.420 nan 0.000 0.255 29 P C -1.202 176.054 177.300 -0.072 0.000 1.173 29 P CA 0.481 63.477 63.100 -0.173 0.000 0.780 29 P CB -0.405 31.101 31.700 -0.323 0.000 0.758 30 Y N 1.797 122.055 120.300 -0.070 0.000 2.331 30 Y HA 0.633 5.182 4.550 -0.001 0.000 0.338 30 Y C -0.125 175.762 175.900 -0.021 0.000 0.992 30 Y CA -1.426 56.654 58.100 -0.033 0.000 1.121 30 Y CB 0.972 39.434 38.460 0.004 0.000 1.184 30 Y HN 0.331 nan 8.280 nan 0.000 0.469 31 D N 2.159 122.613 120.400 0.090 0.000 2.566 31 D HA 0.705 5.344 4.640 -0.001 0.000 0.254 31 D C -1.025 175.337 176.300 0.103 0.000 1.090 31 D CA -1.172 52.855 54.000 0.045 0.000 1.034 31 D CB 1.575 42.364 40.800 -0.018 0.000 1.434 31 D HN 0.841 nan 8.370 nan 0.000 0.509 32 A N -0.055 122.798 122.820 0.055 0.000 2.425 32 A HA 0.523 4.842 4.320 -0.001 0.000 0.249 32 A C 1.128 178.722 177.584 0.016 0.000 1.084 32 A CA 0.626 52.676 52.037 0.021 0.000 0.781 32 A CB -0.392 18.590 19.000 -0.029 0.000 1.019 32 A HN 1.705 nan 8.150 nan 0.000 0.490 33 T N -1.526 113.019 114.554 -0.014 0.000 5.686 33 T HA -0.184 4.165 4.350 -0.001 0.000 0.270 33 T C 0.337 175.229 174.700 0.321 0.000 2.206 33 T CA 1.260 63.409 62.100 0.081 0.000 3.748 33 T CB -2.797 66.093 68.868 0.037 0.000 0.697 33 T HN 1.338 nan 8.240 nan 0.000 1.085 34 T N 3.275 118.019 114.554 0.316 0.000 2.779 34 T HA 0.553 4.902 4.350 -0.001 0.000 0.296 34 T C 0.495 175.312 174.700 0.196 0.000 0.938 34 T CA 0.147 62.376 62.100 0.216 0.000 1.119 34 T CB 1.295 70.245 68.868 0.137 0.000 0.891 34 T HN 0.555 nan 8.240 nan 0.000 0.526 35 S N 2.459 118.154 115.700 -0.008 0.000 2.669 35 S HA 0.297 4.766 4.470 -0.001 0.000 0.270 35 S C 1.385 175.865 174.600 -0.199 0.000 1.225 35 S CA -0.880 57.176 58.200 -0.240 0.000 0.991 35 S CB 0.874 63.949 63.200 -0.207 0.000 0.987 35 S HN 0.491 nan 8.310 nan 0.000 0.552 36 L N 1.518 122.588 121.223 -0.255 0.000 2.093 36 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 36 L C 2.162 178.869 176.870 -0.272 0.000 1.085 36 L CA 1.359 56.058 54.840 -0.234 0.000 0.755 36 L CB -0.732 41.177 42.059 -0.250 0.000 0.904 36 L HN 0.752 nan 8.230 nan 0.000 0.435 37 L N -3.792 117.260 121.223 -0.285 0.000 2.376 37 L HA -0.039 4.300 4.340 -0.001 0.000 0.219 37 L C 1.550 178.210 176.870 -0.350 0.000 1.133 37 L CA 1.094 55.713 54.840 -0.369 0.000 0.816 37 L CB -0.625 41.270 42.059 -0.273 0.000 0.933 37 L HN 0.108 nan 8.230 nan 0.000 0.449 38 D N 1.542 121.803 120.400 -0.231 0.000 2.137 38 D HA -0.010 4.629 4.640 -0.001 0.000 0.202 38 D C 2.467 178.707 176.300 -0.100 0.000 0.970 38 D CA 1.568 55.471 54.000 -0.160 0.000 0.837 38 D CB 0.064 40.811 40.800 -0.089 0.000 0.981 38 D HN 0.475 nan 8.370 nan 0.000 0.475 39 A N 0.316 123.076 122.820 -0.100 0.000 1.969 39 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 39 A C 2.226 179.805 177.584 -0.008 0.000 1.169 39 A CA 0.897 52.909 52.037 -0.042 0.000 0.635 39 A CB -0.526 18.442 19.000 -0.054 0.000 0.810 39 A HN 0.200 nan 8.150 nan 0.000 0.445 40 L N -1.366 119.762 121.223 -0.159 0.000 2.202 40 L HA 0.065 4.405 4.340 -0.001 0.000 0.205 40 L C 2.669 179.497 176.870 -0.070 0.000 1.083 40 L CA 0.671 55.378 54.840 -0.221 0.000 0.790 40 L CB -0.599 41.065 42.059 -0.659 0.000 0.942 40 L HN 0.447 nan 8.230 nan 0.000 0.452 41 G N -0.793 107.915 108.800 -0.154 0.000 2.527 41 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 41 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 41 G C 1.367 176.253 174.900 -0.024 0.000 1.117 41 G CA 0.679 45.674 45.100 -0.174 0.000 0.759 41 G HN 0.417 nan 8.290 nan 0.000 0.556 42 Y N 0.368 120.606 120.300 -0.103 0.000 2.396 42 Y HA 0.231 4.780 4.550 -0.001 0.000 0.292 42 Y C 2.437 178.306 175.900 -0.052 0.000 1.128 42 Y CA 0.100 58.162 58.100 -0.064 0.000 1.194 42 Y CB 0.068 38.493 38.460 -0.058 0.000 1.124 42 Y HN 0.052 nan 8.280 nan 0.000 0.543 43 I N 1.117 121.616 120.570 -0.120 0.000 2.151 43 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 43 I C 2.235 178.215 176.117 -0.227 0.000 1.080 43 I CA 1.924 63.089 61.300 -0.225 0.000 1.339 43 I CB -0.868 37.053 38.000 -0.131 0.000 1.039 43 I HN 0.230 nan 8.210 nan 0.000 0.409 44 K N 1.375 121.721 120.400 -0.089 0.000 2.152 44 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 44 K C 1.464 177.999 176.600 -0.108 0.000 1.048 44 K CA 1.729 57.982 56.287 -0.056 0.000 0.933 44 K CB -0.153 32.365 32.500 0.030 0.000 0.721 44 K HN 0.265 nan 8.250 nan 0.000 0.447 45 D N -0.838 119.469 120.400 -0.154 0.000 2.137 45 D HA -0.035 4.604 4.640 -0.001 0.000 0.202 45 D C 1.106 177.285 176.300 -0.200 0.000 0.970 45 D CA 1.127 55.039 54.000 -0.147 0.000 0.837 45 D CB -0.025 40.705 40.800 -0.117 0.000 0.981 45 D HN 0.243 nan 8.370 nan 0.000 0.475 46 N N -1.317 117.171 118.700 -0.352 0.000 2.460 46 N HA 0.235 4.974 4.740 -0.001 0.000 0.193 46 N C 1.351 176.710 175.510 -0.251 0.000 1.080 46 N CA 0.179 53.036 53.050 -0.321 0.000 0.869 46 N CB 0.776 38.983 38.487 -0.467 0.000 1.201 46 N HN 0.061 nan 8.380 nan 0.000 0.457 47 L N -0.972 120.073 121.223 -0.298 0.000 2.445 47 L HA 0.543 4.882 4.340 -0.001 0.000 0.207 47 L C 0.052 176.792 176.870 -0.216 0.000 1.053 47 L CA 0.063 54.767 54.840 -0.225 0.000 0.841 47 L CB 0.289 42.198 42.059 -0.249 0.000 1.074 47 L HN -0.025 nan 8.230 nan 0.000 0.479 48 A N -0.386 122.288 122.820 -0.243 0.000 2.569 48 A HA 0.555 4.874 4.320 -0.001 0.000 0.282 48 A C -2.314 175.194 177.584 -0.127 0.000 1.165 48 A CA -0.845 51.076 52.037 -0.193 0.000 0.747 48 A CB 0.667 19.494 19.000 -0.289 0.000 1.215 48 A HN -0.104 nan 8.150 nan 0.000 0.431 49 P HA -0.054 nan 4.420 nan 0.000 0.230 49 P C 0.465 177.734 177.300 -0.052 0.000 1.158 49 P CA 1.180 64.240 63.100 -0.066 0.000 0.769 49 P CB 0.222 31.890 31.700 -0.053 0.000 0.807 50 D N -1.688 118.682 120.400 -0.049 0.000 2.339 50 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 50 D C 0.573 176.859 176.300 -0.024 0.000 1.050 50 D CA -0.154 53.826 54.000 -0.034 0.000 0.856 50 D CB -0.662 40.124 40.800 -0.023 0.000 0.922 50 D HN 0.095 nan 8.370 nan 0.000 0.518 51 L N 0.933 122.143 121.223 -0.022 0.000 2.397 51 L HA 0.340 4.680 4.340 -0.001 0.000 0.271 51 L C -0.373 176.511 176.870 0.023 0.000 1.148 51 L CA 0.235 55.094 54.840 0.031 0.000 0.825 51 L CB 1.229 43.329 42.059 0.068 0.000 1.117 51 L HN -0.148 nan 8.230 nan 0.000 0.456 52 S N 3.830 119.575 115.700 0.075 0.000 2.538 52 S HA 0.834 5.303 4.470 -0.001 0.000 0.288 52 S C -1.554 173.134 174.600 0.147 0.000 1.108 52 S CA -0.405 57.790 58.200 -0.009 0.000 0.971 52 S CB 1.535 64.733 63.200 -0.004 0.000 1.041 52 S HN 0.592 nan 8.310 nan 0.000 0.483 53 Y N -0.958 119.386 120.300 0.073 0.000 2.732 53 Y HA 0.598 5.147 4.550 -0.001 0.000 0.342 53 Y C -1.490 174.497 175.900 0.145 0.000 1.203 53 Y CA -1.559 56.592 58.100 0.085 0.000 1.092 53 Y CB 0.694 39.198 38.460 0.074 0.000 1.345 53 Y HN 0.505 nan 8.280 nan 0.000 0.458 54 R N 2.297 122.969 120.500 0.287 0.000 2.393 54 R HA 0.590 4.929 4.340 -0.001 0.000 0.310 54 R C -1.536 174.969 176.300 0.341 0.000 0.968 54 R CA -0.576 55.617 56.100 0.156 0.000 0.867 54 R CB 1.989 32.307 30.300 0.029 0.000 1.124 54 R HN 0.934 nan 8.270 nan 0.000 0.450 55 W N 0.725 122.053 121.300 0.046 0.000 3.707 55 W HA 0.309 4.969 4.660 -0.001 0.000 0.294 55 W C -1.137 175.392 176.519 0.016 0.000 1.248 55 W CA -0.952 56.427 57.345 0.057 0.000 1.217 55 W CB 0.949 30.493 29.460 0.140 0.000 1.306 55 W HN 0.634 nan 8.180 nan 0.000 0.532 56 S N 1.039 116.795 115.700 0.094 0.000 3.448 56 S HA -0.004 4.465 4.470 -0.001 0.000 0.254 56 S C 1.422 176.064 174.600 0.070 0.000 1.102 56 S CA 1.420 59.577 58.200 -0.071 0.000 0.797 56 S CB -0.534 62.613 63.200 -0.088 0.000 0.891 56 S HN 0.841 nan 8.310 nan 0.000 0.474 57 C N 1.626 120.996 119.300 0.117 0.000 2.611 57 C HA 0.587 5.046 4.460 -0.001 0.000 0.282 57 C C 1.559 176.634 174.990 0.143 0.000 1.321 57 C CA 0.558 59.638 59.018 0.103 0.000 1.747 57 C CB -1.129 26.649 27.740 0.063 0.000 2.124 57 C HN 0.738 nan 8.230 nan 0.000 0.531 58 R N 0.139 120.749 120.500 0.184 0.000 3.922 58 R HA -0.234 4.105 4.340 -0.001 0.000 0.447 58 R C 0.593 176.941 176.300 0.080 0.000 1.035 58 R CA 1.722 57.906 56.100 0.140 0.000 1.289 58 R CB -2.206 28.181 30.300 0.144 0.000 1.906 58 R HN 0.850 nan 8.270 nan 0.000 0.540 59 M N -3.240 116.404 119.600 0.073 0.000 2.875 59 M HA 0.582 5.061 4.480 -0.001 0.000 0.403 59 M C 0.328 176.656 176.300 0.045 0.000 1.304 59 M CA 0.265 55.601 55.300 0.060 0.000 0.854 59 M CB 1.614 34.251 32.600 0.062 0.000 1.415 59 M HN 0.116 nan 8.290 nan 0.000 0.505 60 A N 0.818 123.657 122.820 0.031 0.000 2.610 60 A HA -0.176 4.144 4.320 -0.001 0.000 0.299 60 A C 0.487 178.082 177.584 0.018 0.000 1.487 60 A CA 1.478 53.524 52.037 0.014 0.000 0.743 60 A CB -1.886 17.118 19.000 0.007 0.000 1.070 60 A HN 0.894 nan 8.150 nan 0.000 0.439 61 I N -1.667 118.917 120.570 0.023 0.000 4.738 61 I HA 0.042 4.212 4.170 -0.001 0.000 0.315 61 I C 2.008 178.134 176.117 0.016 0.000 1.214 61 I CA 1.328 62.641 61.300 0.022 0.000 1.337 61 I CB 0.418 38.435 38.000 0.028 0.000 1.433 61 I HN 0.942 nan 8.210 nan 0.000 0.472 62 C N 0.964 120.274 119.300 0.017 0.000 2.457 62 C HA 0.518 4.977 4.460 -0.001 0.000 0.278 62 C C 1.988 176.973 174.990 -0.009 0.000 1.309 62 C CA 0.449 59.470 59.018 0.006 0.000 1.735 62 C CB -1.065 26.678 27.740 0.006 0.000 1.992 62 C HN 0.903 nan 8.230 nan 0.000 0.493 63 G N 0.227 109.019 108.800 -0.012 0.000 2.134 63 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.209 63 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.209 63 G C 0.809 175.672 174.900 -0.061 0.000 0.993 63 G CA 0.599 45.674 45.100 -0.043 0.000 0.669 63 G HN 0.549 nan 8.290 nan 0.000 0.519 64 S N -0.601 115.087 115.700 -0.020 0.000 2.371 64 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 64 S C 2.351 176.959 174.600 0.014 0.000 1.029 64 S CA 1.532 59.729 58.200 -0.006 0.000 0.978 64 S CB -0.252 62.972 63.200 0.041 0.000 0.833 64 S HN 1.484 nan 8.310 nan 0.000 0.466 65 C N 2.559 121.880 119.300 0.035 0.000 2.396 65 C HA 0.613 5.073 4.460 -0.001 0.000 0.334 65 C C 1.229 176.202 174.990 -0.028 0.000 1.313 65 C CA -1.676 57.365 59.018 0.038 0.000 1.719 65 C CB -1.911 25.855 27.740 0.044 0.000 1.893 65 C HN 0.320 nan 8.230 nan 0.000 0.589 66 G N 2.083 110.850 108.800 -0.055 0.000 2.340 66 G HA2 0.459 4.418 3.960 -0.001 0.000 0.245 66 G HA3 0.459 4.418 3.960 -0.001 0.000 0.245 66 G C -0.499 174.370 174.900 -0.052 0.000 1.294 66 G CA 0.387 45.444 45.100 -0.070 0.000 0.896 66 G HN 0.975 nan 8.290 nan 0.000 0.522 67 M N 1.483 121.060 119.600 -0.038 0.000 3.012 67 M HA 0.542 5.022 4.480 -0.001 0.000 0.272 67 M C -1.381 174.912 176.300 -0.012 0.000 1.187 67 M CA -1.164 54.123 55.300 -0.022 0.000 0.813 67 M CB 1.603 34.176 32.600 -0.045 0.000 1.626 67 M HN 0.208 nan 8.290 nan 0.000 0.507 68 M N 2.470 122.070 119.600 0.000 0.000 2.209 68 M HA 0.612 5.091 4.480 -0.001 0.000 0.355 68 M C -1.064 175.214 176.300 -0.036 0.000 1.171 68 M CA -0.713 54.594 55.300 0.011 0.000 1.069 68 M CB 1.078 33.703 32.600 0.043 0.000 1.622 68 M HN 0.575 nan 8.290 nan 0.000 0.459 69 V N 4.436 124.323 119.914 -0.046 0.000 2.409 69 V HA 0.333 4.452 4.120 -0.001 0.000 0.290 69 V C 0.067 176.146 176.094 -0.026 0.000 1.017 69 V CA -0.876 61.347 62.300 -0.129 0.000 0.841 69 V CB 1.302 32.939 31.823 -0.310 0.000 1.003 69 V HN 0.936 nan 8.190 nan 0.000 0.426 70 N N 4.541 123.238 118.700 -0.005 0.000 2.725 70 N HA -0.202 4.537 4.740 -0.001 0.000 0.251 70 N C 0.554 176.112 175.510 0.081 0.000 1.031 70 N CA 1.090 54.181 53.050 0.069 0.000 0.720 70 N CB -1.008 37.575 38.487 0.161 0.000 0.930 70 N HN 0.908 nan 8.380 nan 0.000 0.543 71 N N -3.392 115.346 118.700 0.063 0.000 2.741 71 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 71 N C -0.820 174.762 175.510 0.120 0.000 1.112 71 N CA 1.194 54.291 53.050 0.079 0.000 0.750 71 N CB -1.218 37.308 38.487 0.066 0.000 1.119 71 N HN 0.320 nan 8.380 nan 0.000 0.561 72 V N 0.705 120.691 119.914 0.120 0.000 2.448 72 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 72 V C -2.176 173.980 176.094 0.105 0.000 1.025 72 V CA -1.535 60.860 62.300 0.158 0.000 0.859 72 V CB 2.212 34.141 31.823 0.177 0.000 0.988 72 V HN -0.164 nan 8.190 nan 0.000 0.431 73 P HA 0.393 nan 4.420 nan 0.000 0.279 73 P C -0.718 176.589 177.300 0.012 0.000 1.318 73 P CA -0.104 63.030 63.100 0.056 0.000 0.819 73 P CB 0.323 32.061 31.700 0.063 0.000 0.927 74 K N 2.425 122.821 120.400 -0.006 0.000 2.477 74 K HA 0.468 4.787 4.320 -0.001 0.000 0.255 74 K C -0.597 175.967 176.600 -0.059 0.000 0.952 74 K CA -1.031 55.239 56.287 -0.028 0.000 0.826 74 K CB 2.158 34.650 32.500 -0.013 0.000 1.331 74 K HN 0.271 nan 8.250 nan 0.000 0.437 75 L N 2.600 123.781 121.223 -0.070 0.000 2.361 75 L HA 0.107 4.447 4.340 -0.001 0.000 0.278 75 L C 1.488 178.280 176.870 -0.131 0.000 1.113 75 L CA -0.027 54.761 54.840 -0.086 0.000 0.849 75 L CB 1.066 43.082 42.059 -0.072 0.000 1.155 75 L HN 0.925 nan 8.230 nan 0.000 0.452 76 A N 3.345 126.084 122.820 -0.136 0.000 1.884 76 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 76 A C 2.299 179.743 177.584 -0.234 0.000 1.197 76 A CA 2.318 54.241 52.037 -0.190 0.000 0.637 76 A CB -1.129 17.757 19.000 -0.191 0.000 0.827 76 A HN 1.033 nan 8.150 nan 0.000 0.450 77 C N -1.753 117.442 119.300 -0.175 0.000 2.409 77 C HA 0.085 4.544 4.460 -0.001 0.000 0.284 77 C C 2.095 176.907 174.990 -0.296 0.000 1.354 77 C CA 1.351 60.261 59.018 -0.180 0.000 1.787 77 C CB -1.195 26.506 27.740 -0.064 0.000 1.900 77 C HN 0.548 nan 8.230 nan 0.000 0.520 78 K N 0.622 120.840 120.400 -0.304 0.000 2.373 78 K HA 0.155 4.474 4.320 -0.001 0.000 0.202 78 K C -0.337 175.934 176.600 -0.548 0.000 1.025 78 K CA 0.031 56.106 56.287 -0.352 0.000 1.115 78 K CB 0.350 32.788 32.500 -0.104 0.000 0.858 78 K HN 0.488 nan 8.250 nan 0.000 0.525 79 T N 0.709 114.901 114.554 -0.602 0.000 2.771 79 T HA 0.423 4.772 4.350 -0.001 0.000 0.281 79 T C -0.698 173.669 174.700 -0.555 0.000 0.982 79 T CA -0.379 61.481 62.100 -0.401 0.000 0.978 79 T CB 0.653 69.399 68.868 -0.204 0.000 0.930 79 T HN -0.088 nan 8.240 nan 0.000 0.447 80 F N 1.674 121.686 119.950 0.102 0.000 2.495 80 F HA 0.428 4.955 4.527 -0.001 0.000 0.327 80 F C 0.874 176.757 175.800 0.137 0.000 1.103 80 F CA -1.262 56.789 58.000 0.085 0.000 0.949 80 F CB 1.182 40.221 39.000 0.065 0.000 1.142 80 F HN 0.320 nan 8.300 nan 0.000 0.457 81 L N 2.200 123.572 121.223 0.247 0.000 2.456 81 L HA -0.068 4.271 4.340 -0.001 0.000 0.224 81 L C 2.504 179.422 176.870 0.080 0.000 1.148 81 L CA 0.990 55.907 54.840 0.128 0.000 0.825 81 L CB -0.762 41.312 42.059 0.026 0.000 0.937 81 L HN 0.595 nan 8.230 nan 0.000 0.450 82 R N -0.776 119.812 120.500 0.148 0.000 2.152 82 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 82 R C 0.885 177.203 176.300 0.029 0.000 1.117 82 R CA 1.645 57.796 56.100 0.086 0.000 0.981 82 R CB -0.513 29.837 30.300 0.084 0.000 0.870 82 R HN 0.300 nan 8.270 nan 0.000 0.451 83 D N -0.433 119.993 120.400 0.044 0.000 2.366 83 D HA -0.019 4.620 4.640 -0.001 0.000 0.205 83 D C 0.340 176.463 176.300 -0.296 0.000 1.022 83 D CA 0.703 54.625 54.000 -0.130 0.000 0.868 83 D CB 0.217 40.908 40.800 -0.182 0.000 0.953 83 D HN 0.346 nan 8.370 nan 0.000 0.514 84 Y N 0.765 121.042 120.300 -0.039 0.000 2.681 84 Y HA 0.042 4.591 4.550 -0.001 0.000 0.267 84 Y C 2.038 177.881 175.900 -0.096 0.000 1.166 84 Y CA -0.181 57.886 58.100 -0.054 0.000 1.209 84 Y CB 0.124 38.555 38.460 -0.049 0.000 1.161 84 Y HN -0.102 nan 8.280 nan 0.000 0.534 85 T N -3.235 111.298 114.554 -0.034 0.000 2.802 85 T HA -0.248 4.101 4.350 -0.001 0.000 0.269 85 T C 1.112 175.786 174.700 -0.043 0.000 1.062 85 T CA 2.136 64.178 62.100 -0.097 0.000 1.133 85 T CB -0.157 68.662 68.868 -0.082 0.000 0.852 85 T HN 0.267 nan 8.240 nan 0.000 0.485 86 D N 1.735 122.130 120.400 -0.009 0.000 2.075 86 D HA 0.340 4.979 4.640 -0.001 0.000 0.196 86 D C 1.170 177.480 176.300 0.018 0.000 0.985 86 D CA 1.682 55.684 54.000 0.004 0.000 0.834 86 D CB -0.371 40.433 40.800 0.006 0.000 0.987 86 D HN 0.715 nan 8.370 nan 0.000 0.452 87 G N -1.046 107.783 108.800 0.048 0.000 2.703 87 G HA2 0.525 4.484 3.960 -0.001 0.000 0.294 87 G HA3 0.525 4.484 3.960 -0.001 0.000 0.294 87 G C -1.749 173.199 174.900 0.080 0.000 1.451 87 G CA -0.763 44.366 45.100 0.048 0.000 0.869 87 G HN 0.020 nan 8.290 nan 0.000 0.516 88 M N 1.897 121.516 119.600 0.031 0.000 2.090 88 M HA 0.394 4.873 4.480 -0.001 0.000 0.277 88 M C -1.190 175.092 176.300 -0.029 0.000 0.935 88 M CA -0.838 54.447 55.300 -0.025 0.000 0.966 88 M CB 1.558 34.103 32.600 -0.092 0.000 1.635 88 M HN 0.196 nan 8.290 nan 0.000 0.446 89 K N 4.024 124.408 120.400 -0.027 0.000 2.263 89 K HA 0.512 4.831 4.320 -0.001 0.000 0.272 89 K C -1.095 175.480 176.600 -0.042 0.000 1.033 89 K CA -0.421 55.857 56.287 -0.014 0.000 0.884 89 K CB 1.805 34.311 32.500 0.009 0.000 1.107 89 K HN 0.471 nan 8.250 nan 0.000 0.460 90 V N 3.228 123.120 119.914 -0.036 0.000 2.398 90 V HA 0.360 4.480 4.120 -0.001 0.000 0.286 90 V C 0.051 176.134 176.094 -0.018 0.000 1.026 90 V CA -0.654 61.615 62.300 -0.052 0.000 0.868 90 V CB 1.373 33.154 31.823 -0.071 0.000 0.982 90 V HN 0.675 nan 8.190 nan 0.000 0.443 91 E N 1.885 122.076 120.200 -0.014 0.000 2.416 91 E HA 0.758 5.107 4.350 -0.001 0.000 0.273 91 E C -0.527 176.083 176.600 0.016 0.000 0.935 91 E CA -0.900 55.505 56.400 0.009 0.000 0.784 91 E CB 2.294 32.005 29.700 0.019 0.000 1.301 91 E HN 0.817 nan 8.360 nan 0.000 0.454 92 A N 1.189 124.028 122.820 0.032 0.000 2.406 92 A HA 0.228 4.547 4.320 -0.001 0.000 0.243 92 A C -0.258 177.370 177.584 0.073 0.000 1.082 92 A CA -0.326 51.738 52.037 0.045 0.000 0.786 92 A CB 0.136 19.169 19.000 0.056 0.000 1.029 92 A HN 0.526 nan 8.150 nan 0.000 0.495 93 L N 1.552 122.823 121.223 0.081 0.000 2.628 93 L HA 0.247 4.586 4.340 -0.001 0.000 0.274 93 L C 1.002 178.031 176.870 0.264 0.000 1.209 93 L CA 1.000 55.929 54.840 0.149 0.000 0.930 93 L CB -0.469 41.648 42.059 0.096 0.000 1.183 93 L HN 0.833 nan 8.230 nan 0.000 0.492 94 A N 4.393 127.355 122.820 0.237 0.000 2.466 94 A HA 0.208 4.527 4.320 -0.001 0.000 0.238 94 A C 0.889 178.618 177.584 0.242 0.000 1.074 94 A CA 0.480 52.639 52.037 0.203 0.000 0.774 94 A CB -0.348 18.746 19.000 0.157 0.000 1.015 94 A HN 1.007 nan 8.150 nan 0.000 0.498 95 N N -1.782 116.974 118.700 0.092 0.000 2.747 95 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 95 N C -1.295 174.027 175.510 -0.313 0.000 1.107 95 N CA 1.001 53.994 53.050 -0.095 0.000 0.707 95 N CB -1.409 37.051 38.487 -0.045 0.000 1.054 95 N HN 0.487 nan 8.380 nan 0.000 0.555 96 F N -0.466 119.548 119.950 0.106 0.000 2.581 96 F HA 0.447 4.973 4.527 -0.002 0.000 0.311 96 F C -2.209 173.615 175.800 0.041 0.000 1.113 96 F CA -2.044 56.016 58.000 0.101 0.000 0.935 96 F CB 1.451 40.525 39.000 0.123 0.000 1.232 96 F HN -0.295 nan 8.300 nan 0.000 0.445 97 P HA 0.236 nan 4.420 nan 0.000 0.267 97 P C -0.491 176.875 177.300 0.109 0.000 1.205 97 P CA 0.083 63.250 63.100 0.112 0.000 0.765 97 P CB 0.480 32.239 31.700 0.098 0.000 0.828 98 I N 3.497 124.095 120.570 0.046 0.000 2.294 98 I HA 0.041 4.210 4.170 -0.001 0.000 0.295 98 I C 1.584 177.764 176.117 0.105 0.000 1.098 98 I CA -0.106 61.222 61.300 0.047 0.000 1.277 98 I CB 0.561 38.538 38.000 -0.038 0.000 1.434 98 I HN 0.379 nan 8.210 nan 0.000 0.498 99 E N 4.654 124.933 120.200 0.131 0.000 2.047 99 E HA -0.001 4.348 4.350 -0.001 0.000 0.191 99 E C 0.757 177.491 176.600 0.223 0.000 0.987 99 E CA 1.043 57.538 56.400 0.158 0.000 0.799 99 E CB 0.320 30.079 29.700 0.098 0.000 0.752 99 E HN 0.398 nan 8.360 nan 0.000 0.449 100 R N 0.199 120.816 120.500 0.195 0.000 2.633 100 R HA 0.043 4.382 4.340 -0.001 0.000 0.255 100 R C -0.554 175.838 176.300 0.152 0.000 1.106 100 R CA -0.120 56.090 56.100 0.182 0.000 0.959 100 R CB 0.773 31.123 30.300 0.083 0.000 1.259 100 R HN -0.126 nan 8.270 nan 0.000 0.453 101 D N 1.732 122.230 120.400 0.164 0.000 4.266 101 D HA -0.322 4.317 4.640 -0.001 0.000 0.296 101 D C 1.004 177.367 176.300 0.104 0.000 0.601 101 D CA 2.475 56.547 54.000 0.121 0.000 0.963 101 D CB -0.437 40.420 40.800 0.096 0.000 0.415 101 D HN 0.600 nan 8.370 nan 0.000 0.337 102 L N 0.364 121.649 121.223 0.105 0.000 2.769 102 L HA 0.249 4.588 4.340 -0.001 0.000 0.240 102 L C -0.109 176.811 176.870 0.083 0.000 1.163 102 L CA -0.245 54.648 54.840 0.088 0.000 0.962 102 L CB 0.678 42.788 42.059 0.086 0.000 1.258 102 L HN -0.059 nan 8.230 nan 0.000 0.513 103 V N 1.056 121.018 119.914 0.080 0.000 2.439 103 V HA 0.372 4.491 4.120 -0.001 0.000 0.282 103 V C 0.394 176.511 176.094 0.040 0.000 1.039 103 V CA -0.735 61.595 62.300 0.049 0.000 0.913 103 V CB 1.669 33.518 31.823 0.043 0.000 0.983 103 V HN 0.064 nan 8.190 nan 0.000 0.460 104 V N 0.574 120.486 119.914 -0.004 0.000 3.177 104 V HA 0.657 4.776 4.120 -0.001 0.000 0.319 104 V C -0.365 175.728 176.094 -0.002 0.000 1.125 104 V CA -0.821 61.483 62.300 0.006 0.000 1.029 104 V CB 2.107 33.903 31.823 -0.046 0.000 1.119 104 V HN 0.713 nan 8.190 nan 0.000 0.452 105 D N 1.743 122.188 120.400 0.074 0.000 2.456 105 D HA 0.327 4.966 4.640 -0.001 0.000 0.219 105 D C 0.673 177.042 176.300 0.114 0.000 1.126 105 D CA -0.327 53.733 54.000 0.100 0.000 0.890 105 D CB 1.240 42.130 40.800 0.151 0.000 1.025 105 D HN 0.528 nan 8.370 nan 0.000 0.511 106 M N 1.756 121.343 119.600 -0.022 0.000 2.618 106 M HA -0.046 4.433 4.480 -0.001 0.000 0.240 106 M C 1.602 177.982 176.300 0.133 0.000 1.123 106 M CA 0.357 55.614 55.300 -0.071 0.000 1.060 106 M CB -0.484 31.990 32.600 -0.209 0.000 1.535 106 M HN 0.220 nan 8.290 nan 0.000 0.507 107 T N -0.569 114.073 114.554 0.148 0.000 2.653 107 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 107 T C 1.695 176.510 174.700 0.192 0.000 1.035 107 T CA 2.131 64.319 62.100 0.146 0.000 1.154 107 T CB -0.545 68.399 68.868 0.126 0.000 0.862 107 T HN 0.493 nan 8.240 nan 0.000 0.441 108 H N 0.208 119.403 119.070 0.208 0.000 2.352 108 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 108 H C 1.911 177.347 175.328 0.179 0.000 1.097 108 H CA 1.592 57.772 56.048 0.221 0.000 1.311 108 H CB -0.523 29.430 29.762 0.318 0.000 1.377 108 H HN 0.385 nan 8.280 nan 0.000 0.504 109 F N 0.596 120.583 119.950 0.061 0.000 2.095 109 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 109 F C 1.978 177.656 175.800 -0.205 0.000 1.104 109 F CA 1.481 59.349 58.000 -0.221 0.000 1.232 109 F CB -0.232 38.604 39.000 -0.274 0.000 0.987 109 F HN 0.156 nan 8.300 nan 0.000 0.475 110 I N 0.631 121.253 120.570 0.086 0.000 2.163 110 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 110 I C 2.286 178.340 176.117 -0.104 0.000 1.085 110 I CA 1.604 62.906 61.300 0.003 0.000 1.347 110 I CB -1.685 36.352 38.000 0.062 0.000 1.044 110 I HN 0.304 nan 8.210 nan 0.000 0.408 111 E N 0.881 121.026 120.200 -0.092 0.000 2.058 111 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 111 E C 2.357 178.842 176.600 -0.192 0.000 0.997 111 E CA 1.747 58.081 56.400 -0.109 0.000 0.801 111 E CB -0.069 29.592 29.700 -0.065 0.000 0.746 111 E HN 0.371 nan 8.360 nan 0.000 0.450 112 S N 0.843 116.345 115.700 -0.330 0.000 2.370 112 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 112 S C 1.904 176.328 174.600 -0.293 0.000 1.033 112 S CA 0.871 58.865 58.200 -0.343 0.000 1.011 112 S CB -0.160 62.772 63.200 -0.447 0.000 0.852 112 S HN 0.084 nan 8.310 nan 0.000 0.457 113 L N 1.524 122.534 121.223 -0.356 0.000 2.141 113 L HA -0.022 4.317 4.340 -0.001 0.000 0.209 113 L C 2.371 179.141 176.870 -0.166 0.000 1.094 113 L CA 1.461 56.129 54.840 -0.287 0.000 0.763 113 L CB -0.572 41.283 42.059 -0.339 0.000 0.908 113 L HN 0.290 nan 8.230 nan 0.000 0.437 114 E N -0.671 119.450 120.200 -0.132 0.000 2.028 114 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 114 E C 2.208 178.763 176.600 -0.074 0.000 0.988 114 E CA 1.068 57.426 56.400 -0.071 0.000 0.799 114 E CB -0.223 29.450 29.700 -0.044 0.000 0.755 114 E HN 0.479 nan 8.360 nan 0.000 0.447 115 A N 1.225 123.990 122.820 -0.091 0.000 2.125 115 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 115 A C 1.958 179.478 177.584 -0.105 0.000 1.156 115 A CA 0.734 52.723 52.037 -0.079 0.000 0.671 115 A CB -0.384 18.573 19.000 -0.071 0.000 0.794 115 A HN 0.138 nan 8.150 nan 0.000 0.459 116 I N -0.844 119.642 120.570 -0.140 0.000 2.394 116 I HA -0.141 4.028 4.170 -0.001 0.000 0.251 116 I C 0.673 176.640 176.117 -0.250 0.000 1.136 116 I CA 1.100 62.298 61.300 -0.170 0.000 1.425 116 I CB -1.200 36.698 38.000 -0.170 0.000 1.079 116 I HN 0.400 nan 8.210 nan 0.000 0.425 117 K N 0.142 120.368 120.400 -0.290 0.000 3.393 117 K HA -0.129 4.190 4.320 -0.001 0.000 0.272 117 K C -2.190 173.822 176.600 -0.981 0.000 1.004 117 K CA -0.049 55.871 56.287 -0.612 0.000 0.764 117 K CB -1.381 30.783 32.500 -0.561 0.000 1.373 117 K HN 0.269 nan 8.250 nan 0.000 0.458 118 P HA 0.074 nan 4.420 nan 0.000 0.247 118 P C -1.178 175.513 177.300 -1.015 0.000 1.756 118 P CA 0.200 62.832 63.100 -0.781 0.000 1.117 118 P CB -0.325 31.242 31.700 -0.221 0.000 1.869 119 Y N 0.491 120.127 120.300 -1.107 0.000 2.656 119 Y HA 0.476 5.025 4.550 -0.001 0.000 0.334 119 Y C -0.522 175.107 175.900 -0.451 0.000 1.179 119 Y CA -2.092 55.581 58.100 -0.712 0.000 1.050 119 Y CB 0.379 38.677 38.460 -0.271 0.000 1.308 119 Y HN -0.157 nan 8.280 nan 0.000 0.456 120 I N 3.416 124.082 120.570 0.160 0.000 2.556 120 I HA 0.305 4.474 4.170 -0.001 0.000 0.284 120 I C -0.075 176.136 176.117 0.155 0.000 1.114 120 I CA -0.170 61.240 61.300 0.182 0.000 1.418 120 I CB -0.196 37.915 38.000 0.185 0.000 1.394 120 I HN 0.597 nan 8.210 nan 0.000 0.552 121 I N 3.023 123.660 120.570 0.112 0.000 2.894 121 I HA 0.619 4.788 4.170 -0.001 0.000 0.302 121 I C 0.654 176.819 176.117 0.080 0.000 1.188 121 I CA -0.604 60.754 61.300 0.097 0.000 1.014 121 I CB 2.106 40.166 38.000 0.099 0.000 1.242 121 I HN 0.649 nan 8.210 nan 0.000 0.430 122 G N 2.572 111.403 108.800 0.052 0.000 2.218 122 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 122 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 122 G C -0.252 174.608 174.900 -0.067 0.000 0.994 122 G CA -0.321 44.796 45.100 0.028 0.000 0.637 122 G HN 0.596 nan 8.290 nan 0.000 0.505 123 N N 0.577 119.257 118.700 -0.033 0.000 2.442 123 N HA 0.519 5.258 4.740 -0.001 0.000 0.274 123 N C 0.014 175.504 175.510 -0.033 0.000 1.002 123 N CA 0.246 53.262 53.050 -0.058 0.000 0.910 123 N CB 1.652 40.123 38.487 -0.026 0.000 1.244 123 N HN 0.064 nan 8.380 nan 0.000 0.492 124 S N 3.231 118.904 115.700 -0.044 0.000 3.864 124 S HA 0.176 4.645 4.470 -0.001 0.000 0.202 124 S C 0.252 174.838 174.600 -0.022 0.000 1.402 124 S CA -0.369 57.813 58.200 -0.029 0.000 1.072 124 S CB -0.614 62.566 63.200 -0.032 0.000 1.383 124 S HN 0.422 nan 8.310 nan 0.000 0.458 125 R N 2.087 122.578 120.500 -0.015 0.000 2.265 125 R HA 0.338 4.677 4.340 -0.001 0.000 0.328 125 R C 0.409 176.706 176.300 -0.004 0.000 0.969 125 R CA -0.315 55.780 56.100 -0.008 0.000 0.832 125 R CB 0.871 31.169 30.300 -0.002 0.000 1.139 125 R HN 0.532 nan 8.270 nan 0.000 0.457 126 T N 0.615 115.166 114.554 -0.005 0.000 2.824 126 T HA 0.321 4.670 4.350 -0.001 0.000 0.277 126 T C 1.385 176.084 174.700 -0.001 0.000 0.975 126 T CA -0.312 61.785 62.100 -0.005 0.000 0.966 126 T CB 1.564 70.427 68.868 -0.007 0.000 1.054 126 T HN 0.567 nan 8.240 nan 0.000 0.533 127 A N 0.818 123.637 122.820 -0.001 0.000 1.969 127 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 127 A C 2.012 179.596 177.584 0.001 0.000 1.169 127 A CA 1.438 53.475 52.037 0.001 0.000 0.635 127 A CB -0.891 18.109 19.000 -0.000 0.000 0.810 127 A HN 0.960 nan 8.150 nan 0.000 0.445 128 D N -0.348 120.052 120.400 -0.001 0.000 2.269 128 D HA -0.173 4.466 4.640 -0.001 0.000 0.208 128 D C 1.740 178.040 176.300 0.001 0.000 0.963 128 D CA 0.963 54.963 54.000 -0.000 0.000 0.864 128 D CB -0.520 40.279 40.800 -0.002 0.000 0.936 128 D HN 0.633 nan 8.370 nan 0.000 0.505 129 Q N 0.782 120.582 119.800 0.001 0.000 2.020 129 Q HA 0.152 4.491 4.340 -0.001 0.000 0.202 129 Q C 1.230 177.232 176.000 0.004 0.000 0.982 129 Q CA 1.478 57.282 55.803 0.001 0.000 0.838 129 Q CB 0.027 28.765 28.738 0.000 0.000 0.899 129 Q HN 0.453 nan 8.270 nan 0.000 0.423 130 G N -0.332 108.471 108.800 0.005 0.000 2.293 130 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.282 130 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.282 130 G C -0.618 174.288 174.900 0.010 0.000 1.299 130 G CA -0.481 44.623 45.100 0.007 0.000 1.018 130 G HN 0.247 nan 8.290 nan 0.000 0.478 131 T N -0.494 114.067 114.554 0.012 0.000 2.898 131 T HA 0.485 4.834 4.350 -0.001 0.000 0.301 131 T C 0.323 175.034 174.700 0.017 0.000 1.049 131 T CA -0.035 62.074 62.100 0.015 0.000 1.095 131 T CB 1.349 70.226 68.868 0.015 0.000 0.976 131 T HN 0.741 nan 8.240 nan 0.000 0.539 132 N N 1.422 120.135 118.700 0.022 0.000 2.443 132 N HA 0.210 4.950 4.740 -0.001 0.000 0.295 132 N C -0.383 175.143 175.510 0.028 0.000 1.076 132 N CA -0.751 52.315 53.050 0.025 0.000 0.919 132 N CB 0.873 39.378 38.487 0.029 0.000 1.176 132 N HN 0.525 nan 8.380 nan 0.000 0.487 133 I N 2.855 123.441 120.570 0.028 0.000 2.293 133 I HA 0.097 4.267 4.170 -0.001 0.000 0.299 133 I C 0.460 176.598 176.117 0.036 0.000 1.153 133 I CA 0.245 61.562 61.300 0.029 0.000 1.302 133 I CB -0.669 37.346 38.000 0.025 0.000 1.460 133 I HN 0.427 nan 8.210 nan 0.000 0.552 134 Q N 4.935 124.759 119.800 0.040 0.000 2.413 134 Q HA 0.303 4.642 4.340 -0.001 0.000 0.258 134 Q C -0.414 175.615 176.000 0.047 0.000 1.037 134 Q CA -0.453 55.382 55.803 0.052 0.000 0.764 134 Q CB 1.169 29.948 28.738 0.069 0.000 1.217 134 Q HN 0.636 nan 8.270 nan 0.000 0.490 135 T N 4.487 119.067 114.554 0.043 0.000 2.906 135 T HA 0.029 4.378 4.350 -0.001 0.000 0.320 135 T C -1.623 173.100 174.700 0.039 0.000 1.088 135 T CA -1.047 61.075 62.100 0.036 0.000 1.120 135 T CB 0.282 69.169 68.868 0.032 0.000 1.000 135 T HN 0.508 nan 8.240 nan 0.000 0.550 136 P HA -0.183 nan 4.420 nan 0.000 0.216 136 P C 1.441 178.756 177.300 0.025 0.000 1.150 136 P CA 1.350 64.463 63.100 0.022 0.000 0.843 136 P CB -0.184 31.523 31.700 0.012 0.000 0.787 137 A N 0.213 123.050 122.820 0.028 0.000 1.933 137 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 137 A C 2.218 179.835 177.584 0.054 0.000 1.175 137 A CA 1.480 53.537 52.037 0.033 0.000 0.628 137 A CB -1.267 17.750 19.000 0.029 0.000 0.814 137 A HN 0.266 nan 8.150 nan 0.000 0.444 138 Q N -1.419 118.422 119.800 0.068 0.000 2.435 138 Q HA 0.134 4.473 4.340 -0.001 0.000 0.207 138 Q C 1.755 177.864 176.000 0.183 0.000 0.956 138 Q CA 0.760 56.626 55.803 0.105 0.000 0.917 138 Q CB -0.041 28.750 28.738 0.088 0.000 0.997 138 Q HN 0.714 nan 8.270 nan 0.000 0.497 139 M N -0.951 118.718 119.600 0.115 0.000 2.545 139 M HA 0.105 4.585 4.480 -0.001 0.000 0.264 139 M C 2.047 178.284 176.300 -0.105 0.000 1.155 139 M CA 0.426 55.744 55.300 0.030 0.000 1.162 139 M CB 0.239 32.832 32.600 -0.012 0.000 1.330 139 M HN 0.172 nan 8.290 nan 0.000 0.479 140 A N 0.612 123.424 122.820 -0.013 0.000 2.067 140 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 140 A C 1.988 179.583 177.584 0.018 0.000 1.158 140 A CA 1.228 53.250 52.037 -0.025 0.000 0.661 140 A CB -0.373 18.616 19.000 -0.018 0.000 0.801 140 A HN 0.270 nan 8.150 nan 0.000 0.452 141 K N -0.866 119.595 120.400 0.102 0.000 2.103 141 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 141 K C 1.470 178.241 176.600 0.286 0.000 1.048 141 K CA 2.050 58.446 56.287 0.181 0.000 0.930 141 K CB -0.443 32.171 32.500 0.189 0.000 0.716 141 K HN 0.949 nan 8.250 nan 0.000 0.444 142 Y N -3.692 116.676 120.300 0.113 0.000 2.448 142 Y HA 0.262 4.811 4.550 -0.001 0.000 0.257 142 Y C 2.020 178.018 175.900 0.164 0.000 1.089 142 Y CA -0.392 57.815 58.100 0.178 0.000 1.245 142 Y CB -0.398 38.068 38.460 0.011 0.000 1.282 142 Y HN -0.042 nan 8.280 nan 0.000 0.529 143 H N 1.989 120.748 119.070 -0.518 0.000 2.289 143 H HA -0.226 4.330 4.556 -0.001 0.000 0.294 143 H C 1.920 177.097 175.328 -0.253 0.000 1.095 143 H CA 2.572 58.340 56.048 -0.467 0.000 1.256 143 H CB -0.228 29.309 29.762 -0.376 0.000 1.359 143 H HN 0.620 nan 8.280 nan 0.000 0.487 144 Q N -0.565 119.191 119.800 -0.073 0.000 2.077 144 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 144 Q C 2.294 178.166 176.000 -0.214 0.000 0.989 144 Q CA 2.087 57.741 55.803 -0.247 0.000 0.853 144 Q CB -0.180 28.223 28.738 -0.558 0.000 0.907 144 Q HN 0.444 nan 8.270 nan 0.000 0.418 145 F N 0.124 120.121 119.950 0.078 0.000 2.407 145 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 145 F C 2.566 178.403 175.800 0.062 0.000 1.097 145 F CA 0.963 59.011 58.000 0.079 0.000 1.422 145 F CB -0.463 38.593 39.000 0.093 0.000 1.067 145 F HN 0.100 nan 8.300 nan 0.000 0.539 146 S N -0.386 115.424 115.700 0.184 0.000 2.595 146 S HA 0.045 4.515 4.470 -0.001 0.000 0.235 146 S C 1.766 176.391 174.600 0.041 0.000 0.974 146 S CA 0.625 58.875 58.200 0.084 0.000 0.942 146 S CB -0.769 62.420 63.200 -0.019 0.000 0.766 146 S HN 0.309 nan 8.310 nan 0.000 0.536 147 G N 0.133 108.976 108.800 0.072 0.000 3.605 147 G HA2 0.237 4.196 3.960 -0.001 0.000 0.277 147 G HA3 0.237 4.196 3.960 -0.001 0.000 0.277 147 G C 0.030 174.976 174.900 0.077 0.000 1.093 147 G CA -0.440 44.698 45.100 0.064 0.000 0.821 147 G HN 0.534 nan 8.290 nan 0.000 0.532 148 C N 1.806 121.166 119.300 0.101 0.000 2.627 148 C HA 0.330 4.789 4.460 -0.001 0.000 0.404 148 C C 1.691 176.742 174.990 0.101 0.000 1.340 148 C CA -0.746 58.339 59.018 0.113 0.000 1.758 148 C CB -1.278 26.549 27.740 0.144 0.000 2.501 148 C HN 0.555 nan 8.230 nan 0.000 0.588 149 I N 2.885 123.505 120.570 0.084 0.000 3.858 149 I HA 0.342 4.511 4.170 -0.001 0.000 0.325 149 I C 0.714 176.870 176.117 0.065 0.000 1.403 149 I CA 0.190 61.528 61.300 0.063 0.000 1.169 149 I CB -0.849 37.171 38.000 0.033 0.000 1.077 149 I HN 0.655 nan 8.210 nan 0.000 0.403 150 N N 0.433 119.215 118.700 0.137 0.000 2.708 150 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 150 N C 1.279 176.717 175.510 -0.119 0.000 1.097 150 N CA 1.222 54.397 53.050 0.207 0.000 0.710 150 N CB -2.014 36.624 38.487 0.252 0.000 1.032 150 N HN 0.903 nan 8.380 nan 0.000 0.551 151 C N -2.363 116.873 119.300 -0.106 0.000 2.475 151 C HA 0.355 4.814 4.460 -0.001 0.000 0.279 151 C C 1.908 176.676 174.990 -0.370 0.000 1.322 151 C CA 0.771 59.663 59.018 -0.209 0.000 1.734 151 C CB -0.936 26.748 27.740 -0.093 0.000 2.005 151 C HN 0.956 nan 8.230 nan 0.000 0.495 152 G N 1.261 109.925 108.800 -0.227 0.000 2.273 152 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.280 152 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.280 152 G C 0.419 175.385 174.900 0.110 0.000 1.047 152 G CA 0.596 45.662 45.100 -0.057 0.000 0.869 152 G HN 0.672 nan 8.290 nan 0.000 0.502 153 L N -0.411 120.859 121.223 0.078 0.000 2.217 153 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 153 L C 3.288 180.236 176.870 0.130 0.000 1.107 153 L CA 1.717 56.605 54.840 0.080 0.000 0.783 153 L CB -0.596 41.467 42.059 0.007 0.000 0.919 153 L HN 0.766 nan 8.230 nan 0.000 0.442 154 C N -2.244 117.151 119.300 0.158 0.000 2.425 154 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 154 C C 2.485 177.554 174.990 0.133 0.000 1.280 154 C CA -0.080 59.003 59.018 0.110 0.000 1.744 154 C CB -1.482 26.307 27.740 0.080 0.000 1.989 154 C HN 0.410 nan 8.230 nan 0.000 0.491 155 Y N 2.241 122.613 120.300 0.121 0.000 2.242 155 Y HA 0.067 4.616 4.550 -0.001 0.000 0.291 155 Y C 2.879 178.939 175.900 0.267 0.000 1.137 155 Y CA 1.569 59.711 58.100 0.070 0.000 1.181 155 Y CB -0.772 37.721 38.460 0.056 0.000 0.989 155 Y HN 0.356 nan 8.280 nan 0.000 0.527 156 A N -0.409 122.691 122.820 0.467 0.000 1.968 156 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 156 A C 2.364 180.122 177.584 0.290 0.000 1.169 156 A CA 1.407 53.666 52.037 0.371 0.000 0.638 156 A CB -0.940 18.258 19.000 0.330 0.000 0.812 156 A HN 0.367 nan 8.150 nan 0.000 0.446 157 A N -1.148 121.824 122.820 0.252 0.000 1.898 157 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 157 A C 1.515 179.319 177.584 0.367 0.000 1.183 157 A CA 0.962 53.177 52.037 0.296 0.000 0.622 157 A CB -1.095 17.926 19.000 0.035 0.000 0.824 157 A HN 0.708 nan 8.150 nan 0.000 0.444 158 C N 1.807 121.264 119.300 0.262 0.000 2.632 158 C HA 0.408 4.867 4.460 -0.001 0.000 0.415 158 C C -0.504 174.627 174.990 0.234 0.000 1.332 158 C CA -1.119 58.045 59.018 0.243 0.000 1.874 158 C CB 0.507 28.373 27.740 0.210 0.000 2.596 158 C HN 0.469 nan 8.230 nan 0.000 0.590 159 P HA -0.092 nan 4.420 nan 0.000 0.224 159 P C 1.263 178.618 177.300 0.092 0.000 1.157 159 P CA 1.329 64.494 63.100 0.109 0.000 0.799 159 P CB 0.039 31.776 31.700 0.061 0.000 0.809 160 Q N -0.740 119.117 119.800 0.094 0.000 2.061 160 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 160 Q C 2.096 178.182 176.000 0.143 0.000 0.984 160 Q CA 1.233 57.049 55.803 0.022 0.000 0.846 160 Q CB -1.211 27.440 28.738 -0.145 0.000 0.902 160 Q HN 0.268 nan 8.270 nan 0.000 0.421 161 F N 1.186 121.251 119.950 0.192 0.000 2.102 161 F HA -0.082 4.444 4.527 -0.002 0.000 0.298 161 F C 2.170 178.019 175.800 0.082 0.000 1.105 161 F CA 1.738 59.897 58.000 0.264 0.000 1.239 161 F CB -0.763 38.364 39.000 0.212 0.000 0.991 161 F HN 0.103 nan 8.300 nan 0.000 0.474 162 G N 0.192 108.966 108.800 -0.042 0.000 2.479 162 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 162 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 162 G C 1.683 176.483 174.900 -0.168 0.000 1.115 162 G CA 1.207 46.201 45.100 -0.176 0.000 0.757 162 G HN 0.465 nan 8.290 nan 0.000 0.560 163 L N -0.894 120.271 121.223 -0.097 0.000 2.357 163 L HA 0.254 4.594 4.340 -0.001 0.000 0.211 163 L C 0.689 177.506 176.870 -0.088 0.000 1.075 163 L CA 0.112 54.903 54.840 -0.081 0.000 0.830 163 L CB 0.279 42.311 42.059 -0.044 0.000 0.996 163 L HN 0.090 nan 8.230 nan 0.000 0.467 164 N N -0.383 118.276 118.700 -0.068 0.000 2.696 164 N HA 0.208 4.947 4.740 -0.001 0.000 0.246 164 N C -2.129 173.360 175.510 -0.035 0.000 1.057 164 N CA -2.038 51.001 53.050 -0.018 0.000 0.867 164 N CB 1.390 39.904 38.487 0.045 0.000 1.141 164 N HN -0.223 nan 8.380 nan 0.000 0.517 165 P HA -0.110 nan 4.420 nan 0.000 0.215 165 P C 0.431 177.715 177.300 -0.025 0.000 1.153 165 P CA 1.243 64.107 63.100 -0.393 0.000 0.853 165 P CB 0.333 31.813 31.700 -0.367 0.000 0.788 166 E N -1.794 118.478 120.200 0.121 0.000 2.472 166 E HA -0.115 4.235 4.350 -0.001 0.000 0.200 166 E C 0.352 177.195 176.600 0.405 0.000 1.046 166 E CA -0.119 56.447 56.400 0.276 0.000 0.871 166 E CB -0.471 29.335 29.700 0.177 0.000 0.806 166 E HN 0.205 nan 8.360 nan 0.000 0.533 167 F N 2.088 122.209 119.950 0.286 0.000 2.541 167 F HA -0.005 4.521 4.527 -0.001 0.000 0.378 167 F C 1.258 177.282 175.800 0.374 0.000 1.068 167 F CA -0.876 57.295 58.000 0.286 0.000 1.199 167 F CB 0.289 39.447 39.000 0.263 0.000 1.091 167 F HN -0.125 nan 8.300 nan 0.000 0.555 168 I N 3.537 124.028 120.570 -0.131 0.000 2.335 168 I HA 0.132 4.301 4.170 -0.001 0.000 0.251 168 I C 1.118 176.919 176.117 -0.526 0.000 1.129 168 I CA 0.788 61.938 61.300 -0.251 0.000 1.402 168 I CB -1.260 36.639 38.000 -0.168 0.000 1.069 168 I HN 0.838 nan 8.210 nan 0.000 0.424 169 G N 1.073 108.998 108.800 -1.460 0.000 2.690 169 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 169 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 169 G C -1.929 172.380 174.900 -0.984 0.000 1.277 169 G CA -0.373 43.751 45.100 -1.627 0.000 0.799 169 G HN 0.100 nan 8.290 nan 0.000 0.613 170 P HA -0.230 nan 4.420 nan 0.000 0.214 170 P C 2.156 179.353 177.300 -0.171 0.000 1.172 170 P CA 3.284 66.170 63.100 -0.357 0.000 0.925 170 P CB -0.223 31.304 31.700 -0.288 0.000 0.793 171 A N 0.117 122.935 122.820 -0.004 0.000 1.902 171 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 171 A C 2.528 180.119 177.584 0.012 0.000 1.181 171 A CA 2.510 54.632 52.037 0.142 0.000 0.623 171 A CB -1.614 17.614 19.000 0.379 0.000 0.818 171 A HN 0.246 nan 8.150 nan 0.000 0.443 172 A N 0.058 122.845 122.820 -0.054 0.000 1.908 172 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 172 A C 2.109 179.619 177.584 -0.124 0.000 1.181 172 A CA 1.630 53.573 52.037 -0.156 0.000 0.627 172 A CB -0.669 18.203 19.000 -0.214 0.000 0.818 172 A HN 0.520 nan 8.150 nan 0.000 0.445 173 I N -0.344 120.139 120.570 -0.145 0.000 2.226 173 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 173 I C 2.546 178.610 176.117 -0.088 0.000 1.100 173 I CA 1.725 62.948 61.300 -0.129 0.000 1.374 173 I CB -0.741 37.164 38.000 -0.158 0.000 1.057 173 I HN 0.263 nan 8.210 nan 0.000 0.413 174 T N 1.193 115.710 114.554 -0.061 0.000 2.708 174 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 174 T C 1.911 176.634 174.700 0.039 0.000 1.037 174 T CA 1.119 63.212 62.100 -0.012 0.000 1.146 174 T CB -0.410 68.503 68.868 0.075 0.000 0.865 174 T HN 0.147 nan 8.240 nan 0.000 0.435 175 L N 0.963 122.213 121.223 0.044 0.000 2.127 175 L HA -0.019 4.320 4.340 -0.001 0.000 0.211 175 L C 2.541 179.481 176.870 0.116 0.000 1.089 175 L CA 1.446 56.336 54.840 0.083 0.000 0.757 175 L CB -0.719 41.366 42.059 0.044 0.000 0.899 175 L HN 0.264 nan 8.230 nan 0.000 0.434 176 A N -1.605 121.240 122.820 0.041 0.000 1.854 176 A HA -0.260 4.059 4.320 -0.001 0.000 0.214 176 A C 2.237 179.857 177.584 0.061 0.000 1.192 176 A CA 1.431 53.489 52.037 0.034 0.000 0.611 176 A CB -0.968 18.011 19.000 -0.034 0.000 0.832 176 A HN 0.568 nan 8.150 nan 0.000 0.442 177 H N 0.072 119.077 119.070 -0.107 0.000 2.489 177 H HA -0.112 4.443 4.556 -0.001 0.000 0.295 177 H C 2.087 177.334 175.328 -0.134 0.000 1.082 177 H CA 1.733 57.676 56.048 -0.175 0.000 1.295 177 H CB -0.172 29.387 29.762 -0.337 0.000 1.380 177 H HN 0.460 nan 8.280 nan 0.000 0.548 178 R N -0.617 119.834 120.500 -0.081 0.000 2.088 178 R HA -0.193 4.146 4.340 -0.001 0.000 0.232 178 R C 1.606 177.761 176.300 -0.241 0.000 1.136 178 R CA 2.004 58.060 56.100 -0.074 0.000 0.926 178 R CB -0.723 29.574 30.300 -0.005 0.000 0.837 178 R HN 0.411 nan 8.270 nan 0.000 0.429 179 Y N 1.392 121.599 120.300 -0.155 0.000 2.293 179 Y HA -0.148 4.402 4.550 -0.001 0.000 0.291 179 Y C 2.330 178.103 175.900 -0.212 0.000 1.137 179 Y CA 1.476 59.458 58.100 -0.197 0.000 1.202 179 Y CB -0.246 38.126 38.460 -0.148 0.000 0.990 179 Y HN 0.283 nan 8.280 nan 0.000 0.537 180 N N 0.111 118.785 118.700 -0.042 0.000 2.058 180 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 180 N C 1.553 176.978 175.510 -0.143 0.000 1.037 180 N CA 1.448 54.456 53.050 -0.070 0.000 0.848 180 N CB -0.447 38.030 38.487 -0.016 0.000 1.021 180 N HN 0.332 nan 8.380 nan 0.000 0.422 181 E N 0.877 120.926 120.200 -0.251 0.000 2.418 181 E HA -0.046 4.303 4.350 -0.001 0.000 0.197 181 E C -0.107 176.351 176.600 -0.236 0.000 1.026 181 E CA 0.082 56.349 56.400 -0.222 0.000 0.862 181 E CB -0.243 29.295 29.700 -0.270 0.000 0.799 181 E HN 0.336 nan 8.360 nan 0.000 0.518 182 D N 0.414 120.569 120.400 -0.408 0.000 2.443 182 D HA -0.046 4.593 4.640 -0.001 0.000 0.239 182 D C 0.622 176.766 176.300 -0.259 0.000 1.136 182 D CA 0.302 53.945 54.000 -0.595 0.000 0.879 182 D CB 1.178 41.550 40.800 -0.714 0.000 1.195 182 D HN -0.161 nan 8.370 nan 0.000 0.443 183 S N 2.387 117.981 115.700 -0.177 0.000 2.631 183 S HA 0.067 4.536 4.470 -0.001 0.000 0.217 183 S C 1.303 175.894 174.600 -0.015 0.000 0.958 183 S CA 0.211 58.378 58.200 -0.054 0.000 0.920 183 S CB 0.066 63.269 63.200 0.005 0.000 0.776 183 S HN 0.394 nan 8.310 nan 0.000 0.517 184 R N 0.201 120.675 120.500 -0.043 0.000 2.419 184 R HA 0.283 4.623 4.340 -0.001 0.000 0.235 184 R C -0.507 175.823 176.300 0.050 0.000 0.899 184 R CA -0.039 56.070 56.100 0.016 0.000 1.048 184 R CB 0.365 30.669 30.300 0.007 0.000 1.182 184 R HN 0.139 nan 8.270 nan 0.000 0.544 185 D N -0.337 120.080 120.400 0.028 0.000 2.317 185 D HA 0.042 4.682 4.640 -0.001 0.000 0.234 185 D C 0.441 176.783 176.300 0.069 0.000 1.112 185 D CA -0.187 53.856 54.000 0.072 0.000 0.840 185 D CB 0.966 41.820 40.800 0.089 0.000 1.078 185 D HN 0.026 nan 8.370 nan 0.000 0.486 186 H N 2.192 121.261 119.070 -0.002 0.000 2.363 186 H HA 0.218 4.773 4.556 -0.001 0.000 0.301 186 H C 0.685 176.008 175.328 -0.008 0.000 1.074 186 H CA 1.561 57.606 56.048 -0.005 0.000 1.354 186 H CB 0.356 30.119 29.762 0.001 0.000 1.397 186 H HN 0.411 nan 8.280 nan 0.000 0.516 187 G N -1.149 107.682 108.800 0.052 0.000 2.542 187 G HA2 0.317 4.276 3.960 -0.001 0.000 0.311 187 G HA3 0.317 4.276 3.960 -0.001 0.000 0.311 187 G C -0.057 174.837 174.900 -0.010 0.000 1.298 187 G CA -0.682 44.418 45.100 -0.000 0.000 0.973 187 G HN 0.251 nan 8.290 nan 0.000 0.487 188 K N 1.117 121.505 120.400 -0.020 0.000 2.217 188 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 188 K C 1.967 178.556 176.600 -0.018 0.000 1.051 188 K CA 0.562 56.838 56.287 -0.018 0.000 0.952 188 K CB 0.079 32.576 32.500 -0.006 0.000 0.736 188 K HN 0.331 nan 8.250 nan 0.000 0.453 189 K N 1.260 121.655 120.400 -0.008 0.000 2.450 189 K HA -0.305 4.014 4.320 -0.001 0.000 0.211 189 K C 1.716 178.307 176.600 -0.015 0.000 0.957 189 K CA 1.995 58.280 56.287 -0.004 0.000 0.914 189 K CB -0.652 31.852 32.500 0.006 0.000 1.105 189 K HN 0.309 nan 8.250 nan 0.000 0.505 190 E N 0.146 120.324 120.200 -0.036 0.000 2.112 190 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 190 E C 2.120 178.680 176.600 -0.067 0.000 0.979 190 E CA 0.903 57.269 56.400 -0.056 0.000 0.814 190 E CB -0.052 29.592 29.700 -0.094 0.000 0.762 190 E HN 0.398 nan 8.360 nan 0.000 0.460 191 R N -0.482 119.975 120.500 -0.072 0.000 2.254 191 R HA 0.155 4.495 4.340 -0.001 0.000 0.195 191 R C 2.091 178.372 176.300 -0.030 0.000 0.957 191 R CA 0.143 56.202 56.100 -0.070 0.000 1.024 191 R CB 0.015 30.263 30.300 -0.087 0.000 0.952 191 R HN 0.048 nan 8.270 nan 0.000 0.484 192 M N 0.737 120.330 119.600 -0.011 0.000 2.108 192 M HA -0.060 4.419 4.480 -0.001 0.000 0.261 192 M C 2.368 178.689 176.300 0.035 0.000 1.066 192 M CA 1.623 56.933 55.300 0.018 0.000 1.107 192 M CB -1.096 31.520 32.600 0.026 0.000 1.356 192 M HN 0.194 nan 8.290 nan 0.000 0.406 193 A N -0.325 122.508 122.820 0.023 0.000 1.917 193 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 193 A C 2.148 179.757 177.584 0.041 0.000 1.182 193 A CA 1.515 53.571 52.037 0.031 0.000 0.633 193 A CB -0.541 18.468 19.000 0.017 0.000 0.819 193 A HN 0.557 nan 8.150 nan 0.000 0.448 194 Q N -1.038 118.776 119.800 0.023 0.000 2.398 194 Q HA 0.186 4.525 4.340 -0.001 0.000 0.204 194 Q C 2.003 178.028 176.000 0.041 0.000 0.932 194 Q CA 0.427 56.246 55.803 0.027 0.000 0.916 194 Q CB 0.054 28.788 28.738 -0.006 0.000 1.024 194 Q HN 0.720 nan 8.270 nan 0.000 0.504 195 L N 0.511 121.754 121.223 0.034 0.000 2.145 195 L HA -0.062 4.278 4.340 -0.001 0.000 0.201 195 L C 1.509 178.437 176.870 0.098 0.000 1.075 195 L CA 0.559 55.414 54.840 0.026 0.000 0.773 195 L CB -0.264 41.785 42.059 -0.016 0.000 0.936 195 L HN 0.118 nan 8.230 nan 0.000 0.451 196 N N 0.008 118.804 118.700 0.160 0.000 2.519 196 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 196 N C 0.953 176.654 175.510 0.318 0.000 1.062 196 N CA 0.341 53.573 53.050 0.303 0.000 0.910 196 N CB -0.356 38.275 38.487 0.241 0.000 0.958 196 N HN 0.124 nan 8.380 nan 0.000 0.445 197 S N 0.173 116.000 115.700 0.211 0.000 2.569 197 S HA -0.059 4.410 4.470 -0.001 0.000 0.274 197 S C 1.398 176.139 174.600 0.235 0.000 1.353 197 S CA -0.315 57.996 58.200 0.184 0.000 1.023 197 S CB 0.989 64.270 63.200 0.135 0.000 0.876 197 S HN 0.177 nan 8.310 nan 0.000 0.540 198 Q N 2.066 121.977 119.800 0.185 0.000 2.170 198 Q HA -0.020 4.319 4.340 -0.001 0.000 0.203 198 Q C 1.300 177.410 176.000 0.183 0.000 0.976 198 Q CA 1.788 57.696 55.803 0.175 0.000 0.858 198 Q CB -0.120 28.684 28.738 0.111 0.000 0.907 198 Q HN 0.720 nan 8.270 nan 0.000 0.433 199 N N -0.296 118.524 118.700 0.201 0.000 2.521 199 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 199 N C 0.393 176.131 175.510 0.379 0.000 1.146 199 N CA 0.775 53.998 53.050 0.288 0.000 0.893 199 N CB 0.311 38.940 38.487 0.237 0.000 0.975 199 N HN 0.285 nan 8.380 nan 0.000 0.451 200 G N 0.060 109.022 108.800 0.270 0.000 2.882 200 G HA2 0.181 4.140 3.960 -0.001 0.000 0.164 200 G HA3 0.181 4.140 3.960 -0.001 0.000 0.164 200 G C 1.293 176.299 174.900 0.177 0.000 1.429 200 G CA 0.212 45.435 45.100 0.207 0.000 1.059 200 G HN 0.036 nan 8.290 nan 0.000 0.581 201 V N -2.843 117.024 119.914 -0.079 0.000 2.688 201 V HA -0.092 4.027 4.120 -0.001 0.000 0.256 201 V C 1.744 177.552 176.094 -0.476 0.000 1.084 201 V CA 1.425 63.511 62.300 -0.356 0.000 1.103 201 V CB -0.913 30.512 31.823 -0.664 0.000 0.688 201 V HN 0.547 nan 8.190 nan 0.000 0.480 202 W N -0.034 121.260 121.300 -0.010 0.000 3.447 202 W HA 0.490 5.149 4.660 -0.002 0.000 0.348 202 W C 2.214 178.668 176.519 -0.108 0.000 1.220 202 W CA 0.337 57.649 57.345 -0.055 0.000 1.809 202 W CB -0.048 29.389 29.460 -0.038 0.000 1.040 202 W HN 0.160 nan 8.180 nan 0.000 0.735 203 S N -0.739 114.906 115.700 -0.092 0.000 2.540 203 S HA 0.058 4.528 4.470 -0.001 0.000 0.222 203 S C 0.460 174.735 174.600 -0.543 0.000 1.008 203 S CA -0.430 57.554 58.200 -0.359 0.000 0.939 203 S CB -0.189 62.650 63.200 -0.603 0.000 0.865 203 S HN 0.170 nan 8.310 nan 0.000 0.499 204 C N 3.431 122.511 119.300 -0.367 0.000 2.394 204 C HA 0.571 5.030 4.460 -0.001 0.000 0.362 204 C C 1.816 176.754 174.990 -0.088 0.000 1.268 204 C CA 0.112 58.993 59.018 -0.229 0.000 1.828 204 C CB -0.059 27.588 27.740 -0.155 0.000 2.442 204 C HN 0.607 nan 8.230 nan 0.000 0.549 205 T N 2.438 116.978 114.554 -0.024 0.000 3.163 205 T HA 0.192 4.541 4.350 -0.001 0.000 0.252 205 T C 0.631 175.441 174.700 0.184 0.000 1.056 205 T CA -0.218 61.919 62.100 0.061 0.000 0.947 205 T CB -0.640 68.247 68.868 0.032 0.000 1.016 205 T HN 1.052 nan 8.240 nan 0.000 0.554 206 F N 0.913 120.853 119.950 -0.017 0.000 2.983 206 F HA -0.303 4.224 4.527 -0.001 0.000 0.288 206 F C 0.601 176.415 175.800 0.022 0.000 0.980 206 F CA -0.595 57.407 58.000 0.003 0.000 0.965 206 F CB -1.386 37.614 39.000 -0.000 0.000 0.967 206 F HN 0.102 nan 8.300 nan 0.000 0.800 207 V N 0.367 120.450 119.914 0.282 0.000 2.358 207 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 207 V C 2.161 178.401 176.094 0.242 0.000 1.047 207 V CA 2.209 64.622 62.300 0.188 0.000 1.035 207 V CB -0.650 31.259 31.823 0.144 0.000 0.658 207 V HN 1.143 nan 8.190 nan 0.000 0.452 208 G N -1.535 107.464 108.800 0.331 0.000 2.179 208 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.260 208 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.260 208 G C 0.708 175.773 174.900 0.275 0.000 0.977 208 G CA 0.572 45.873 45.100 0.334 0.000 0.641 208 G HN 0.468 nan 8.290 nan 0.000 0.533 209 Y N 1.505 121.875 120.300 0.117 0.000 2.497 209 Y HA -0.052 4.497 4.550 -0.001 0.000 0.292 209 Y C 2.917 178.873 175.900 0.094 0.000 1.137 209 Y CA 1.463 59.620 58.100 0.095 0.000 1.285 209 Y CB -0.614 37.896 38.460 0.084 0.000 0.991 209 Y HN 0.699 nan 8.280 nan 0.000 0.556 210 C N -2.247 117.113 119.300 0.099 0.000 2.432 210 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 210 C C 2.745 177.734 174.990 -0.002 0.000 1.249 210 C CA 1.134 60.163 59.018 0.020 0.000 1.725 210 C CB -1.367 26.399 27.740 0.043 0.000 2.028 210 C HN 0.445 nan 8.230 nan 0.000 0.477 211 S N 1.053 116.785 115.700 0.053 0.000 2.453 211 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 211 S C 1.837 176.455 174.600 0.031 0.000 1.005 211 S CA 1.549 59.788 58.200 0.065 0.000 0.949 211 S CB -0.391 62.880 63.200 0.119 0.000 0.774 211 S HN 0.744 nan 8.310 nan 0.000 0.510 212 E N 1.818 122.013 120.200 -0.008 0.000 2.047 212 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 212 E C 1.884 178.407 176.600 -0.128 0.000 0.987 212 E CA 1.540 57.920 56.400 -0.034 0.000 0.799 212 E CB -0.211 29.501 29.700 0.020 0.000 0.752 212 E HN 0.407 nan 8.360 nan 0.000 0.449 213 V N -1.174 118.575 119.914 -0.275 0.000 3.541 213 V HA 0.172 4.291 4.120 -0.001 0.000 0.267 213 V C 1.313 177.326 176.094 -0.134 0.000 1.213 213 V CA 0.078 62.237 62.300 -0.234 0.000 1.149 213 V CB -1.107 30.513 31.823 -0.339 0.000 0.822 213 V HN 0.329 nan 8.190 nan 0.000 0.462 214 C N 5.110 124.347 119.300 -0.105 0.000 2.601 214 C HA 0.260 4.719 4.460 -0.001 0.000 0.405 214 C C 0.346 175.234 174.990 -0.170 0.000 1.441 214 C CA -0.342 58.624 59.018 -0.085 0.000 1.555 214 C CB 0.246 27.966 27.740 -0.033 0.000 2.450 214 C HN 0.574 nan 8.230 nan 0.000 0.614 215 P HA -0.017 nan 4.420 nan 0.000 0.233 215 P C 0.690 177.823 177.300 -0.278 0.000 1.167 215 P CA 1.263 64.246 63.100 -0.194 0.000 0.770 215 P CB 0.069 31.710 31.700 -0.100 0.000 0.837 216 K N -1.004 119.268 120.400 -0.214 0.000 2.387 216 K HA 0.095 4.415 4.320 -0.001 0.000 0.203 216 K C -0.213 176.351 176.600 -0.059 0.000 1.030 216 K CA -0.316 55.897 56.287 -0.125 0.000 1.099 216 K CB -0.601 31.891 32.500 -0.014 0.000 0.863 216 K HN 0.252 nan 8.250 nan 0.000 0.529 217 H N -1.076 117.996 119.070 0.004 0.000 2.692 217 H HA -0.126 4.429 4.556 -0.001 0.000 0.316 217 H C 1.093 176.407 175.328 -0.023 0.000 1.176 217 H CA 0.288 56.330 56.048 -0.010 0.000 1.142 217 H CB -2.281 27.465 29.762 -0.026 0.000 1.475 217 H HN -0.096 nan 8.280 nan 0.000 0.423 218 V N -0.305 119.652 119.914 0.071 0.000 2.515 218 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 218 V C 1.512 177.660 176.094 0.090 0.000 1.058 218 V CA 1.510 63.856 62.300 0.076 0.000 1.064 218 V CB -0.254 31.642 31.823 0.122 0.000 0.675 218 V HN 0.893 nan 8.190 nan 0.000 0.461 219 D N -0.649 119.817 120.400 0.110 0.000 2.828 219 D HA -0.138 4.502 4.640 -0.001 0.000 0.241 219 D C -1.126 175.319 176.300 0.243 0.000 1.142 219 D CA 0.756 54.844 54.000 0.146 0.000 0.755 219 D CB -0.273 40.590 40.800 0.106 0.000 1.014 219 D HN 0.307 nan 8.370 nan 0.000 0.420 220 P HA -0.197 nan 4.420 nan 0.000 0.215 220 P C 1.441 178.770 177.300 0.047 0.000 1.157 220 P CA 2.067 65.246 63.100 0.133 0.000 0.868 220 P CB -0.164 31.574 31.700 0.063 0.000 0.788 221 A N 0.446 123.281 122.820 0.026 0.000 1.997 221 A HA -0.180 4.139 4.320 -0.001 0.000 0.221 221 A C 2.471 179.941 177.584 -0.190 0.000 1.172 221 A CA 2.454 54.434 52.037 -0.095 0.000 0.645 221 A CB -1.522 17.490 19.000 0.019 0.000 0.813 221 A HN 0.272 nan 8.150 nan 0.000 0.454 222 A N -0.298 122.531 122.820 0.015 0.000 1.873 222 A HA 0.209 4.528 4.320 -0.001 0.000 0.215 222 A C 2.532 180.076 177.584 -0.067 0.000 1.186 222 A CA 1.966 54.039 52.037 0.060 0.000 0.616 222 A CB -1.065 18.104 19.000 0.282 0.000 0.823 222 A HN 1.102 nan 8.150 nan 0.000 0.442 223 A N 0.159 122.916 122.820 -0.106 0.000 1.908 223 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 223 A C 2.070 179.336 177.584 -0.530 0.000 1.181 223 A CA 1.603 53.349 52.037 -0.484 0.000 0.627 223 A CB -0.713 17.977 19.000 -0.518 0.000 0.818 223 A HN 0.519 nan 8.150 nan 0.000 0.445 224 I N -0.381 119.969 120.570 -0.367 0.000 2.361 224 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 224 I C 2.429 178.271 176.117 -0.458 0.000 1.133 224 I CA 1.060 62.130 61.300 -0.382 0.000 1.413 224 I CB -0.294 37.529 38.000 -0.294 0.000 1.073 224 I HN 0.319 nan 8.210 nan 0.000 0.424 225 Q N 0.318 119.846 119.800 -0.455 0.000 2.163 225 Q HA -0.117 4.223 4.340 -0.001 0.000 0.198 225 Q C 2.138 177.959 176.000 -0.298 0.000 0.954 225 Q CA 1.105 56.668 55.803 -0.400 0.000 0.851 225 Q CB -0.416 28.081 28.738 -0.402 0.000 0.928 225 Q HN 0.506 nan 8.270 nan 0.000 0.459 226 Q N 0.175 119.785 119.800 -0.318 0.000 2.170 226 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 226 Q C 1.994 177.752 176.000 -0.404 0.000 0.976 226 Q CA 1.519 57.142 55.803 -0.301 0.000 0.858 226 Q CB -0.406 28.155 28.738 -0.295 0.000 0.907 226 Q HN 0.530 nan 8.270 nan 0.000 0.433 227 G N 0.401 108.866 108.800 -0.558 0.000 2.403 227 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 227 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 227 G C 1.179 175.861 174.900 -0.363 0.000 1.154 227 G CA 0.377 45.204 45.100 -0.455 0.000 0.784 227 G HN 0.194 nan 8.290 nan 0.000 0.538 228 K N -0.003 120.120 120.400 -0.462 0.000 2.103 228 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 228 K C 2.564 179.083 176.600 -0.136 0.000 1.048 228 K CA 1.043 56.983 56.287 -0.578 0.000 0.930 228 K CB -0.197 31.912 32.500 -0.652 0.000 0.716 228 K HN 0.214 nan 8.250 nan 0.000 0.444 229 V N 1.757 121.618 119.914 -0.088 0.000 2.295 229 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 229 V C 2.126 178.252 176.094 0.053 0.000 1.049 229 V CA 1.713 64.024 62.300 0.020 0.000 1.024 229 V CB -0.363 31.460 31.823 0.001 0.000 0.648 229 V HN 0.287 nan 8.190 nan 0.000 0.447 230 E N -0.008 120.196 120.200 0.007 0.000 2.072 230 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 230 E C 2.461 179.119 176.600 0.096 0.000 0.985 230 E CA 1.541 57.965 56.400 0.040 0.000 0.801 230 E CB -0.668 29.039 29.700 0.013 0.000 0.750 230 E HN 0.539 nan 8.360 nan 0.000 0.452 231 S N 0.500 116.270 115.700 0.117 0.000 2.399 231 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 231 S C 2.112 176.940 174.600 0.380 0.000 1.022 231 S CA 1.415 59.779 58.200 0.272 0.000 0.983 231 S CB -0.032 63.380 63.200 0.354 0.000 0.803 231 S HN 0.136 nan 8.310 nan 0.000 0.480 232 S N 1.245 117.165 115.700 0.367 0.000 2.368 232 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 232 S C 1.960 176.686 174.600 0.210 0.000 1.029 232 S CA 0.770 59.136 58.200 0.277 0.000 0.988 232 S CB -0.209 63.131 63.200 0.235 0.000 0.838 232 S HN 0.428 nan 8.310 nan 0.000 0.462 233 K N 1.407 121.904 120.400 0.161 0.000 2.097 233 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 233 K C 1.736 178.410 176.600 0.124 0.000 1.049 233 K CA 1.012 57.370 56.287 0.120 0.000 0.933 233 K CB -0.635 31.915 32.500 0.084 0.000 0.717 233 K HN 0.279 nan 8.250 nan 0.000 0.442 234 D N 0.057 120.543 120.400 0.143 0.000 2.144 234 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 234 D C 1.786 178.160 176.300 0.124 0.000 0.978 234 D CA 0.545 54.616 54.000 0.117 0.000 0.833 234 D CB -0.057 40.816 40.800 0.121 0.000 0.961 234 D HN 0.071 nan 8.370 nan 0.000 0.470 235 F N 0.719 120.696 119.950 0.046 0.000 2.113 235 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 235 F C 2.349 178.150 175.800 0.002 0.000 1.103 235 F CA 0.869 58.876 58.000 0.012 0.000 1.248 235 F CB -0.241 38.749 39.000 -0.017 0.000 0.999 235 F HN -0.068 nan 8.300 nan 0.000 0.475 236 L N -0.425 120.950 121.223 0.254 0.000 2.017 236 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 236 L C 2.196 179.094 176.870 0.047 0.000 1.073 236 L CA 1.422 56.350 54.840 0.148 0.000 0.745 236 L CB -0.420 41.714 42.059 0.125 0.000 0.894 236 L HN 0.129 nan 8.230 nan 0.000 0.432 237 I N 0.019 120.610 120.570 0.035 0.000 2.202 237 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 237 I C 2.521 178.617 176.117 -0.036 0.000 1.091 237 I CA 1.521 62.824 61.300 0.005 0.000 1.368 237 I CB -0.606 37.403 38.000 0.016 0.000 1.058 237 I HN 0.256 nan 8.210 nan 0.000 0.410 238 A N -1.030 121.745 122.820 -0.076 0.000 2.209 238 A HA -0.106 4.213 4.320 -0.001 0.000 0.212 238 A C 2.251 179.731 177.584 -0.173 0.000 1.158 238 A CA 1.783 53.744 52.037 -0.128 0.000 0.742 238 A CB -0.914 17.986 19.000 -0.167 0.000 0.790 238 A HN 0.421 nan 8.150 nan 0.000 0.472 239 T N 0.307 114.759 114.554 -0.170 0.000 2.978 239 T HA 0.067 4.416 4.350 -0.001 0.000 0.262 239 T C 1.121 175.778 174.700 -0.072 0.000 1.063 239 T CA 1.241 63.253 62.100 -0.147 0.000 1.140 239 T CB -0.263 68.543 68.868 -0.104 0.000 0.886 239 T HN 0.548 nan 8.240 nan 0.000 0.470 240 L N -0.176 121.020 121.223 -0.046 0.000 2.984 240 L HA 0.618 4.958 4.340 -0.001 0.000 0.246 240 L C 1.386 178.240 176.870 -0.026 0.000 1.268 240 L CA -0.350 54.474 54.840 -0.027 0.000 1.054 240 L CB 0.022 42.075 42.059 -0.010 0.000 1.393 240 L HN -0.062 nan 8.230 nan 0.000 0.532 241 K N 1.587 121.964 120.400 -0.039 0.000 2.240 241 K HA 0.263 4.582 4.320 -0.001 0.000 0.202 241 K C -0.475 176.107 176.600 -0.031 0.000 1.053 241 K CA 0.443 56.711 56.287 -0.032 0.000 0.973 241 K CB -0.843 31.635 32.500 -0.037 0.000 0.924 241 K HN 0.125 nan 8.250 nan 0.000 0.477 242 P HA -0.086 nan 4.420 nan 0.000 0.215 242 P C -0.672 176.613 177.300 -0.025 0.000 1.157 242 P CA 0.953 64.033 63.100 -0.033 0.000 0.863 242 P CB 0.050 31.726 31.700 -0.041 0.000 0.787 243 R N 0.000 120.485 120.500 -0.025 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 243 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535