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 2in9_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVDGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAIVWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRYSVIR EVLPTRRART FDLEVEELHT LVAEGVVVHN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.077 174.990 0.145 0.000 1.270 1 C CA 0.000 59.230 59.018 0.354 0.000 1.963 1 C CB 0.000 27.844 27.740 0.173 0.000 2.134 2 L N 2.245 123.532 121.223 0.106 0.000 2.309 2 L HA 0.709 5.110 4.340 0.102 0.000 0.282 2 L C 0.740 177.743 176.870 0.222 0.000 1.036 2 L CA -0.144 54.729 54.840 0.054 0.000 0.806 2 L CB 1.294 43.376 42.059 0.037 0.000 1.220 2 L HN 0.919 nan 8.230 nan 0.000 0.429 3 A N 2.381 125.325 122.820 0.206 0.000 2.386 3 A HA 0.162 4.543 4.320 0.102 0.000 0.248 3 A C 0.192 177.938 177.584 0.270 0.000 1.082 3 A CA -0.294 51.879 52.037 0.227 0.000 0.789 3 A CB 0.258 19.378 19.000 0.200 0.000 1.025 3 A HN 0.809 nan 8.150 nan 0.000 0.490 4 E N 0.542 120.924 120.200 0.303 0.000 2.442 4 E HA 0.314 4.726 4.350 0.102 0.000 0.262 4 E C 1.108 177.769 176.600 0.102 0.000 1.004 4 E CA 0.782 57.348 56.400 0.277 0.000 0.928 4 E CB 0.055 29.929 29.700 0.291 0.000 0.937 4 E HN 1.582 nan 8.360 nan 0.000 0.446 5 G N 3.058 111.893 108.800 0.058 0.000 2.213 5 G HA2 -0.250 3.771 3.960 0.102 0.000 0.236 5 G HA3 -0.250 3.771 3.960 0.102 0.000 0.236 5 G C 0.266 175.214 174.900 0.079 0.000 0.991 5 G CA 0.185 45.311 45.100 0.043 0.000 0.629 5 G HN 0.646 nan 8.290 nan 0.000 0.517 6 T N 2.451 117.067 114.554 0.103 0.000 2.793 6 T HA 0.408 4.819 4.350 0.102 0.000 0.289 6 T C 0.751 175.506 174.700 0.091 0.000 0.956 6 T CA 0.209 62.382 62.100 0.121 0.000 1.177 6 T CB 0.537 69.481 68.868 0.128 0.000 0.897 6 T HN 0.415 nan 8.240 nan 0.000 0.533 7 R N 3.114 123.674 120.500 0.100 0.000 2.265 7 R HA 0.456 4.857 4.340 0.102 0.000 0.314 7 R C -0.219 176.156 176.300 0.125 0.000 1.053 7 R CA -0.213 55.948 56.100 0.101 0.000 0.931 7 R CB 0.561 30.915 30.300 0.091 0.000 1.024 7 R HN 0.591 nan 8.270 nan 0.000 0.457 8 I N 3.996 124.656 120.570 0.150 0.000 2.410 8 I HA 0.184 4.415 4.170 0.102 0.000 0.286 8 I C -0.580 175.683 176.117 0.244 0.000 1.009 8 I CA -0.812 60.594 61.300 0.176 0.000 1.111 8 I CB 1.108 39.188 38.000 0.135 0.000 1.262 8 I HN 0.445 nan 8.210 nan 0.000 0.443 9 F N 6.503 126.507 119.950 0.089 0.000 2.467 9 F HA 0.202 4.790 4.527 0.101 0.000 0.362 9 F C 0.399 176.266 175.800 0.112 0.000 1.090 9 F CA -0.206 57.846 58.000 0.085 0.000 1.202 9 F CB 0.484 39.513 39.000 0.049 0.000 1.113 9 F HN 0.398 nan 8.300 nan 0.000 0.541 10 D N 8.825 128.892 120.400 -0.556 0.000 2.359 10 D HA 0.221 4.922 4.640 0.102 0.000 0.230 10 D C -1.845 173.909 176.300 -0.911 0.000 1.118 10 D CA -2.223 51.514 54.000 -0.437 0.000 0.844 10 D CB 1.906 42.648 40.800 -0.095 0.000 1.059 10 D HN 0.303 nan 8.370 nan 0.000 0.493 11 P HA -0.089 nan 4.420 nan 0.000 0.223 11 P C 1.411 178.577 177.300 -0.224 0.000 1.151 11 P CA 0.277 63.147 63.100 -0.384 0.000 0.787 11 P CB 0.777 32.441 31.700 -0.060 0.000 0.788 12 V N 0.925 120.710 119.914 -0.216 0.000 2.346 12 V HA -0.123 4.058 4.120 0.102 0.000 0.244 12 V C 2.858 178.871 176.094 -0.135 0.000 1.037 12 V CA 2.662 64.844 62.300 -0.196 0.000 1.029 12 V CB -1.744 29.879 31.823 -0.333 0.000 0.663 12 V HN 0.287 nan 8.190 nan 0.000 0.454 13 T N -2.952 111.528 114.554 -0.124 0.000 3.051 13 T HA 0.262 4.673 4.350 0.102 0.000 0.255 13 T C 1.627 176.280 174.700 -0.078 0.000 1.085 13 T CA 1.123 63.182 62.100 -0.068 0.000 1.109 13 T CB 0.609 69.471 68.868 -0.009 0.000 0.921 13 T HN 0.990 nan 8.240 nan 0.000 0.488 14 G N 0.948 109.633 108.800 -0.192 0.000 2.176 14 G HA2 -0.224 3.797 3.960 0.102 0.000 0.253 14 G HA3 -0.224 3.797 3.960 0.102 0.000 0.253 14 G C 0.183 175.074 174.900 -0.014 0.000 0.979 14 G CA 0.254 45.299 45.100 -0.093 0.000 0.641 14 G HN 0.758 nan 8.290 nan 0.000 0.530 15 T N 1.363 115.852 114.554 -0.108 0.000 2.909 15 T HA 0.574 4.986 4.350 0.102 0.000 0.289 15 T C 0.206 174.847 174.700 -0.099 0.000 1.005 15 T CA 0.481 62.522 62.100 -0.098 0.000 1.084 15 T CB 1.641 70.412 68.868 -0.161 0.000 0.975 15 T HN 0.162 nan 8.240 nan 0.000 0.509 16 T N 3.192 117.689 114.554 -0.094 0.000 2.770 16 T HA 0.430 4.841 4.350 0.102 0.000 0.283 16 T C -0.682 173.918 174.700 -0.167 0.000 0.988 16 T CA -0.595 61.521 62.100 0.027 0.000 0.957 16 T CB 0.332 69.284 68.868 0.139 0.000 0.930 16 T HN 0.533 nan 8.240 nan 0.000 0.443 17 H N 0.981 120.078 119.070 0.044 0.000 2.573 17 H HA 0.546 5.168 4.556 0.109 0.000 0.351 17 H C 0.222 175.555 175.328 0.009 0.000 1.163 17 H CA -0.877 55.180 56.048 0.015 0.000 1.205 17 H CB 1.022 30.784 29.762 -0.001 0.000 1.605 17 H HN 0.297 nan 8.280 nan 0.000 0.525 18 R N 1.548 122.110 120.500 0.103 0.000 2.308 18 R HA 0.148 4.549 4.340 0.102 0.000 0.305 18 R C 1.124 177.409 176.300 -0.025 0.000 1.053 18 R CA -0.292 55.827 56.100 0.031 0.000 0.957 18 R CB 1.127 31.426 30.300 -0.001 0.000 1.022 18 R HN 0.676 nan 8.270 nan 0.000 0.461 19 I N 3.000 123.530 120.570 -0.068 0.000 2.335 19 I HA -0.303 3.928 4.170 0.102 0.000 0.251 19 I C 2.254 178.065 176.117 -0.511 0.000 1.129 19 I CA 1.589 62.778 61.300 -0.185 0.000 1.402 19 I CB 0.062 37.992 38.000 -0.115 0.000 1.069 19 I HN 0.705 nan 8.210 nan 0.000 0.424 20 E N 0.254 120.084 120.200 -0.618 0.000 2.204 20 E HA -0.251 4.160 4.350 0.102 0.000 0.194 20 E C 1.197 177.578 176.600 -0.365 0.000 0.989 20 E CA 1.299 57.200 56.400 -0.831 0.000 0.824 20 E CB -0.523 28.955 29.700 -0.370 0.000 0.756 20 E HN 0.529 nan 8.360 nan 0.000 0.477 21 D N 1.164 121.443 120.400 -0.203 0.000 2.162 21 D HA -0.046 4.655 4.640 0.102 0.000 0.203 21 D C 2.248 178.469 176.300 -0.132 0.000 0.967 21 D CA 0.834 54.765 54.000 -0.114 0.000 0.840 21 D CB 0.005 40.783 40.800 -0.037 0.000 0.972 21 D HN 0.088 nan 8.370 nan 0.000 0.482 22 V N 0.901 120.737 119.914 -0.130 0.000 2.295 22 V HA -0.198 3.984 4.120 0.102 0.000 0.246 22 V C 2.620 178.622 176.094 -0.154 0.000 1.049 22 V CA 1.090 63.323 62.300 -0.113 0.000 1.024 22 V CB -0.391 31.410 31.823 -0.036 0.000 0.648 22 V HN 0.043 nan 8.190 nan 0.000 0.447 23 V N 0.054 119.888 119.914 -0.133 0.000 2.255 23 V HA -0.196 3.985 4.120 0.102 0.000 0.243 23 V C 2.254 178.261 176.094 -0.144 0.000 1.038 23 V CA 2.096 64.368 62.300 -0.046 0.000 1.008 23 V CB -0.729 31.143 31.823 0.082 0.000 0.645 23 V HN 0.499 nan 8.190 nan 0.000 0.449 24 D N 0.797 121.136 120.400 -0.102 0.000 2.221 24 D HA -0.113 4.589 4.640 0.102 0.000 0.204 24 D C 1.872 178.073 176.300 -0.166 0.000 0.982 24 D CA 1.639 55.593 54.000 -0.076 0.000 0.857 24 D CB -0.307 40.474 40.800 -0.032 0.000 0.934 24 D HN 0.523 nan 8.370 nan 0.000 0.475 25 G N -0.817 107.840 108.800 -0.238 0.000 3.277 25 G HA2 0.002 4.023 3.960 0.102 0.000 0.243 25 G HA3 0.002 4.023 3.960 0.102 0.000 0.243 25 G C 0.228 174.842 174.900 -0.475 0.000 1.107 25 G CA -0.496 44.440 45.100 -0.274 0.000 0.771 25 G HN 0.073 nan 8.290 nan 0.000 0.544 26 R N 0.261 120.281 120.500 -0.800 0.000 3.158 26 R HA -0.155 4.246 4.340 0.102 0.000 0.244 26 R C -0.486 175.132 176.300 -1.136 0.000 0.900 26 R CA 0.658 55.732 56.100 -1.710 0.000 0.618 26 R CB -1.231 28.167 30.300 -1.503 0.000 1.061 26 R HN 0.399 nan 8.270 nan 0.000 0.471 27 K N 1.824 121.874 120.400 -0.582 0.000 2.276 27 K HA 0.161 4.542 4.320 0.102 0.000 0.285 27 K C -1.676 175.006 176.600 0.136 0.000 1.062 27 K CA -1.597 54.579 56.287 -0.185 0.000 0.918 27 K CB 1.008 33.401 32.500 -0.178 0.000 1.055 27 K HN 0.036 nan 8.250 nan 0.000 0.477 28 P HA 0.011 nan 4.420 nan 0.000 0.225 28 P C -0.061 177.226 177.300 -0.022 0.000 1.768 28 P CA -0.103 63.102 63.100 0.174 0.000 0.943 28 P CB -0.614 31.167 31.700 0.134 0.000 1.936 29 I N -1.756 118.774 120.570 -0.065 0.000 3.269 29 I HA 0.314 4.545 4.170 0.102 0.000 0.287 29 I C -0.013 176.005 176.117 -0.164 0.000 1.152 29 I CA -0.518 60.712 61.300 -0.117 0.000 1.263 29 I CB 0.180 38.017 38.000 -0.273 0.000 1.439 29 I HN -0.014 nan 8.210 nan 0.000 0.637 30 H N 0.933 119.954 119.070 -0.083 0.000 2.533 30 H HA 0.720 5.341 4.556 0.108 0.000 0.343 30 H C -0.237 175.046 175.328 -0.074 0.000 1.160 30 H CA -0.366 55.639 56.048 -0.072 0.000 1.218 30 H CB 1.911 31.634 29.762 -0.066 0.000 1.566 30 H HN 0.631 nan 8.280 nan 0.000 0.522 31 V N -0.586 119.365 119.914 0.061 0.000 3.155 31 V HA 0.627 4.809 4.120 0.102 0.000 0.313 31 V C -0.735 175.407 176.094 0.080 0.000 1.162 31 V CA -1.004 61.325 62.300 0.049 0.000 1.048 31 V CB 1.876 33.720 31.823 0.036 0.000 1.092 31 V HN 0.453 nan 8.190 nan 0.000 0.447 32 V N 1.935 121.917 119.914 0.112 0.000 2.364 32 V HA 0.782 4.964 4.120 0.102 0.000 0.272 32 V C 0.649 176.818 176.094 0.126 0.000 1.036 32 V CA 0.482 62.862 62.300 0.133 0.000 0.880 32 V CB 0.511 32.440 31.823 0.176 0.000 0.991 32 V HN 1.351 nan 8.190 nan 0.000 0.460 33 A N 4.488 127.388 122.820 0.133 0.000 2.330 33 A HA 0.963 5.345 4.320 0.102 0.000 0.329 33 A C -0.028 177.675 177.584 0.197 0.000 1.135 33 A CA -0.420 51.701 52.037 0.141 0.000 0.817 33 A CB 1.529 20.585 19.000 0.093 0.000 1.269 33 A HN 1.160 nan 8.150 nan 0.000 0.469 34 A N 0.344 123.297 122.820 0.221 0.000 2.317 34 A HA 0.776 5.157 4.320 0.102 0.000 0.327 34 A C 0.273 178.017 177.584 0.266 0.000 1.178 34 A CA 0.115 52.306 52.037 0.256 0.000 0.817 34 A CB 0.741 19.904 19.000 0.271 0.000 1.189 34 A HN 2.073 nan 8.150 nan 0.000 0.489 35 A N 1.282 124.268 122.820 0.277 0.000 2.261 35 A HA 0.586 4.967 4.320 0.102 0.000 0.323 35 A C 1.246 178.956 177.584 0.211 0.000 1.107 35 A CA -0.180 51.977 52.037 0.200 0.000 0.883 35 A CB 0.553 19.660 19.000 0.177 0.000 1.251 35 A HN 0.959 nan 8.150 nan 0.000 0.502 36 K N -0.302 120.198 120.400 0.166 0.000 2.103 36 K HA -0.190 4.191 4.320 0.102 0.000 0.207 36 K C 0.221 176.913 176.600 0.153 0.000 1.048 36 K CA 2.028 58.417 56.287 0.170 0.000 0.930 36 K CB -0.212 32.361 32.500 0.121 0.000 0.716 36 K HN 0.820 nan 8.250 nan 0.000 0.444 37 D N -0.887 119.595 120.400 0.137 0.000 2.519 37 D HA 0.120 4.821 4.640 0.102 0.000 0.238 37 D C 0.628 176.999 176.300 0.117 0.000 1.192 37 D CA 0.396 54.466 54.000 0.116 0.000 0.835 37 D CB -0.008 40.851 40.800 0.099 0.000 0.975 37 D HN 0.344 nan 8.370 nan 0.000 0.490 38 G N 0.309 109.190 108.800 0.134 0.000 2.179 38 G HA2 -0.267 3.754 3.960 0.102 0.000 0.257 38 G HA3 -0.267 3.754 3.960 0.102 0.000 0.257 38 G C 0.340 175.294 174.900 0.089 0.000 1.010 38 G CA 0.645 45.814 45.100 0.115 0.000 0.736 38 G HN 0.808 nan 8.290 nan 0.000 0.513 39 T N -1.597 113.031 114.554 0.123 0.000 2.855 39 T HA 0.758 5.169 4.350 0.102 0.000 0.281 39 T C 0.089 174.810 174.700 0.036 0.000 1.007 39 T CA -1.030 61.101 62.100 0.052 0.000 1.009 39 T CB 2.554 71.473 68.868 0.085 0.000 0.983 39 T HN 0.423 nan 8.240 nan 0.000 0.455 40 L N 2.679 123.804 121.223 -0.162 0.000 2.322 40 L HA 0.650 5.051 4.340 0.102 0.000 0.279 40 L C -0.349 176.296 176.870 -0.376 0.000 1.036 40 L CA -0.942 53.844 54.840 -0.091 0.000 0.807 40 L CB 1.142 43.178 42.059 -0.038 0.000 1.226 40 L HN 0.806 nan 8.230 nan 0.000 0.433 41 H N 0.241 119.344 119.070 0.056 0.000 2.985 41 H HA 0.631 5.247 4.556 0.100 0.000 0.360 41 H C -0.649 174.709 175.328 0.050 0.000 1.221 41 H CA -0.722 55.354 56.048 0.047 0.000 1.121 41 H CB 1.646 31.432 29.762 0.039 0.000 1.854 41 H HN 0.662 nan 8.280 nan 0.000 0.551 42 A N 1.889 124.811 122.820 0.170 0.000 2.328 42 A HA 0.706 5.088 4.320 0.102 0.000 0.284 42 A C -0.318 177.359 177.584 0.155 0.000 1.160 42 A CA -0.518 51.595 52.037 0.125 0.000 0.818 42 A CB 0.177 19.207 19.000 0.051 0.000 1.087 42 A HN 0.472 nan 8.150 nan 0.000 0.504 43 R N 2.439 123.027 120.500 0.147 0.000 2.604 43 R HA 0.495 4.896 4.340 0.102 0.000 0.281 43 R C -3.193 173.089 176.300 -0.029 0.000 1.020 43 R CA -1.938 54.207 56.100 0.074 0.000 0.899 43 R CB 2.344 32.636 30.300 -0.013 0.000 1.205 43 R HN 0.566 nan 8.270 nan 0.000 0.450 44 P HA 0.164 nan 4.420 nan 0.000 0.277 44 P C -0.314 176.776 177.300 -0.350 0.000 1.240 44 P CA -0.385 62.403 63.100 -0.520 0.000 0.798 44 P CB 1.063 32.437 31.700 -0.544 0.000 0.979 45 V N 3.604 123.303 119.914 -0.358 0.000 2.406 45 V HA 0.061 4.242 4.120 0.102 0.000 0.272 45 V C 1.588 177.371 176.094 -0.518 0.000 1.043 45 V CA -0.029 62.042 62.300 -0.381 0.000 0.915 45 V CB 1.093 32.735 31.823 -0.301 0.000 0.988 45 V HN 0.508 nan 8.190 nan 0.000 0.466 46 V N 1.669 121.228 119.914 -0.591 0.000 3.661 46 V HA 0.417 4.598 4.120 0.102 0.000 0.271 46 V C 0.594 176.098 176.094 -0.984 0.000 1.315 46 V CA 0.367 62.295 62.300 -0.619 0.000 1.072 46 V CB 0.457 32.078 31.823 -0.337 0.000 0.830 46 V HN 0.649 nan 8.190 nan 0.000 0.443 47 S N -0.313 114.674 115.700 -1.187 0.000 2.564 47 S HA 0.719 5.250 4.470 0.102 0.000 0.274 47 S C -1.689 172.097 174.600 -1.357 0.000 1.124 47 S CA -0.578 56.916 58.200 -1.176 0.000 0.869 47 S CB 1.811 64.636 63.200 -0.624 0.000 1.105 47 S HN 0.493 nan 8.310 nan 0.000 0.472 48 W N 1.591 122.512 121.300 -0.632 0.000 2.839 48 W HA 0.553 5.163 4.660 -0.084 0.000 0.334 48 W C -1.879 174.252 176.519 -0.647 0.000 1.064 48 W CA -0.753 56.319 57.345 -0.455 0.000 1.236 48 W CB 1.084 30.416 29.460 -0.213 0.000 1.405 48 W HN 0.508 nan 8.180 nan 0.000 0.478 49 F N 1.732 121.855 119.950 0.289 0.000 2.507 49 F HA 0.158 4.739 4.527 0.090 0.000 0.328 49 F C 0.312 176.271 175.800 0.265 0.000 1.136 49 F CA -0.765 57.369 58.000 0.222 0.000 0.930 49 F CB 1.459 40.544 39.000 0.140 0.000 1.166 49 F HN 0.064 nan 8.300 nan 0.000 0.436 50 D N 3.200 123.805 120.400 0.341 0.000 2.313 50 D HA 0.104 4.805 4.640 0.102 0.000 0.239 50 D C 0.201 176.509 176.300 0.013 0.000 1.142 50 D CA -0.056 54.037 54.000 0.156 0.000 0.847 50 D CB 1.264 42.150 40.800 0.143 0.000 1.082 50 D HN 0.524 nan 8.370 nan 0.000 0.480 51 Q N 2.546 122.250 119.800 -0.159 0.000 2.280 51 Q HA 0.239 4.640 4.340 0.102 0.000 0.201 51 Q C 1.111 177.029 176.000 -0.137 0.000 0.890 51 Q CA -0.010 55.734 55.803 -0.097 0.000 0.947 51 Q CB 0.482 29.186 28.738 -0.057 0.000 1.081 51 Q HN 0.805 nan 8.270 nan 0.000 0.502 52 G N 0.917 109.596 108.800 -0.200 0.000 2.750 52 G HA2 -0.243 3.778 3.960 0.102 0.000 0.228 52 G HA3 -0.243 3.778 3.960 0.102 0.000 0.228 52 G C -0.368 174.442 174.900 -0.151 0.000 1.367 52 G CA -0.281 44.734 45.100 -0.142 0.000 0.871 52 G HN 0.188 nan 8.290 nan 0.000 0.560 53 T N 1.690 116.192 114.554 -0.087 0.000 2.832 53 T HA 0.651 5.062 4.350 0.102 0.000 0.296 53 T C 0.684 175.360 174.700 -0.040 0.000 0.968 53 T CA 0.340 62.402 62.100 -0.064 0.000 1.107 53 T CB 0.733 69.578 68.868 -0.039 0.000 0.916 53 T HN 0.710 nan 8.240 nan 0.000 0.517 54 R N 1.315 121.798 120.500 -0.028 0.000 2.752 54 R HA 0.339 4.740 4.340 0.102 0.000 0.271 54 R C -1.394 174.917 176.300 0.019 0.000 1.026 54 R CA -1.087 55.012 56.100 -0.001 0.000 0.901 54 R CB 1.317 31.620 30.300 0.005 0.000 1.243 54 R HN 0.512 nan 8.270 nan 0.000 0.463 55 D N 1.868 122.289 120.400 0.036 0.000 2.304 55 D HA 0.268 4.970 4.640 0.102 0.000 0.250 55 D C -0.441 175.915 176.300 0.093 0.000 1.107 55 D CA 0.082 54.117 54.000 0.058 0.000 0.885 55 D CB 1.791 42.626 40.800 0.058 0.000 1.192 55 D HN 0.238 nan 8.370 nan 0.000 0.436 56 V N 0.256 120.251 119.914 0.135 0.000 2.588 56 V HA 0.595 4.777 4.120 0.102 0.000 0.304 56 V C 0.075 176.368 176.094 0.332 0.000 1.042 56 V CA -1.047 61.382 62.300 0.216 0.000 0.877 56 V CB 1.410 33.382 31.823 0.247 0.000 0.996 56 V HN 0.460 nan 8.190 nan 0.000 0.425 57 I N 1.753 122.480 120.570 0.261 0.000 2.797 57 I HA 0.980 5.211 4.170 0.102 0.000 0.310 57 I C 0.494 176.641 176.117 0.049 0.000 0.990 57 I CA -0.507 60.915 61.300 0.204 0.000 1.228 57 I CB 1.661 39.712 38.000 0.085 0.000 1.406 57 I HN 0.826 nan 8.210 nan 0.000 0.534 58 G N 4.449 113.042 108.800 -0.345 0.000 2.461 58 G HA2 0.638 4.659 3.960 0.102 0.000 0.323 58 G HA3 0.638 4.659 3.960 0.102 0.000 0.323 58 G C -0.996 173.558 174.900 -0.577 0.000 1.229 58 G CA -0.781 43.674 45.100 -1.075 0.000 0.941 58 G HN 0.588 nan 8.290 nan 0.000 0.477 59 L N 2.333 123.261 121.223 -0.492 0.000 2.295 59 L HA 0.466 4.867 4.340 0.102 0.000 0.281 59 L C 0.556 177.268 176.870 -0.263 0.000 1.018 59 L CA -0.777 53.899 54.840 -0.274 0.000 0.841 59 L CB 1.553 43.513 42.059 -0.164 0.000 1.218 59 L HN 0.474 nan 8.230 nan 0.000 0.424 60 R N 3.939 124.313 120.500 -0.210 0.000 2.216 60 R HA 0.475 4.876 4.340 0.102 0.000 0.332 60 R C -0.530 175.712 176.300 -0.097 0.000 1.056 60 R CA -0.494 55.516 56.100 -0.149 0.000 0.901 60 R CB 0.585 30.818 30.300 -0.111 0.000 1.039 60 R HN 0.422 nan 8.270 nan 0.000 0.456 61 I N 2.875 123.395 120.570 -0.083 0.000 2.676 61 I HA 0.316 4.547 4.170 0.102 0.000 0.309 61 I C 0.603 176.692 176.117 -0.047 0.000 0.990 61 I CA -1.228 60.035 61.300 -0.062 0.000 1.168 61 I CB 1.184 39.146 38.000 -0.063 0.000 1.343 61 I HN 0.726 nan 8.210 nan 0.000 0.482 62 A N 2.557 125.353 122.820 -0.039 0.000 2.546 62 A HA 0.440 4.821 4.320 0.102 0.000 0.243 62 A C 1.128 178.692 177.584 -0.033 0.000 1.063 62 A CA 0.878 52.897 52.037 -0.031 0.000 0.757 62 A CB -0.536 18.448 19.000 -0.027 0.000 0.991 62 A HN 1.407 nan 8.150 nan 0.000 0.503 63 G N 0.853 109.636 108.800 -0.028 0.000 2.278 63 G HA2 0.220 4.241 3.960 0.102 0.000 0.210 63 G HA3 0.220 4.241 3.960 0.102 0.000 0.210 63 G C 1.477 176.363 174.900 -0.023 0.000 1.000 63 G CA 0.893 45.977 45.100 -0.028 0.000 0.635 63 G HN 2.704 nan 8.290 nan 0.000 0.495 64 G N -0.243 108.543 108.800 -0.024 0.000 2.307 64 G HA2 0.297 4.318 3.960 0.102 0.000 0.210 64 G HA3 0.297 4.318 3.960 0.102 0.000 0.210 64 G C 1.058 175.947 174.900 -0.018 0.000 1.005 64 G CA 1.144 46.235 45.100 -0.016 0.000 0.634 64 G HN 2.262 nan 8.290 nan 0.000 0.496 65 A N 0.468 123.272 122.820 -0.026 0.000 2.561 65 A HA 0.523 4.904 4.320 0.102 0.000 0.234 65 A C 0.245 177.797 177.584 -0.054 0.000 1.055 65 A CA 0.936 52.957 52.037 -0.027 0.000 0.756 65 A CB -0.035 18.944 19.000 -0.034 0.000 0.986 65 A HN 0.995 nan 8.150 nan 0.000 0.505 66 I N 2.542 123.080 120.570 -0.053 0.000 2.512 66 I HA 0.301 4.532 4.170 0.102 0.000 0.287 66 I C -0.592 175.416 176.117 -0.183 0.000 1.069 66 I CA -0.611 60.587 61.300 -0.170 0.000 1.056 66 I CB 1.926 39.824 38.000 -0.169 0.000 1.229 66 I HN 0.443 nan 8.210 nan 0.000 0.429 67 V N 6.918 126.680 119.914 -0.253 0.000 2.398 67 V HA 0.461 4.642 4.120 0.102 0.000 0.286 67 V C -1.450 174.488 176.094 -0.259 0.000 1.026 67 V CA -0.267 61.951 62.300 -0.136 0.000 0.868 67 V CB 1.347 33.134 31.823 -0.059 0.000 0.982 67 V HN 0.663 nan 8.190 nan 0.000 0.443 68 W N 5.436 126.746 121.300 0.016 0.000 2.376 68 W HA 0.806 5.523 4.660 0.094 0.000 0.312 68 W C 0.114 176.635 176.519 0.003 0.000 1.060 68 W CA -0.013 57.344 57.345 0.020 0.000 1.221 68 W CB 1.798 31.276 29.460 0.031 0.000 1.281 68 W HN 0.859 nan 8.180 nan 0.000 0.456 69 A N 1.325 124.265 122.820 0.199 0.000 2.602 69 A HA 0.766 5.147 4.320 0.102 0.000 0.290 69 A C -0.203 177.473 177.584 0.153 0.000 1.114 69 A CA -0.876 51.227 52.037 0.109 0.000 0.683 69 A CB 0.618 19.600 19.000 -0.030 0.000 1.281 69 A HN 0.459 nan 8.150 nan 0.000 0.416 70 T N 0.037 114.686 114.554 0.159 0.000 2.918 70 T HA 0.394 4.805 4.350 0.102 0.000 0.302 70 T C -1.423 173.372 174.700 0.158 0.000 1.045 70 T CA -0.667 61.525 62.100 0.153 0.000 1.114 70 T CB 0.703 69.659 68.868 0.146 0.000 0.965 70 T HN 0.419 nan 8.240 nan 0.000 0.540 71 P HA -0.152 nan 4.420 nan 0.000 0.220 71 P C 0.954 178.314 177.300 0.101 0.000 1.144 71 P CA 1.220 64.380 63.100 0.100 0.000 0.800 71 P CB 0.078 31.822 31.700 0.075 0.000 0.772 72 D N -1.871 118.590 120.400 0.101 0.000 2.348 72 D HA -0.120 4.581 4.640 0.102 0.000 0.211 72 D C 0.543 176.893 176.300 0.082 0.000 0.998 72 D CA -0.139 53.904 54.000 0.070 0.000 0.873 72 D CB -1.298 39.524 40.800 0.038 0.000 0.925 72 D HN 0.215 nan 8.370 nan 0.000 0.524 73 H N 1.165 120.281 119.070 0.077 0.000 2.964 73 H HA 0.148 4.762 4.556 0.097 0.000 0.328 73 H C -0.234 175.174 175.328 0.133 0.000 1.030 73 H CA 0.217 56.330 56.048 0.108 0.000 1.445 73 H CB 0.595 30.439 29.762 0.136 0.000 1.449 73 H HN -0.295 nan 8.280 nan 0.000 0.581 74 K N 3.361 123.714 120.400 -0.078 0.000 2.322 74 K HA 0.269 4.650 4.320 0.102 0.000 0.283 74 K C -1.035 175.854 176.600 0.482 0.000 1.042 74 K CA -0.258 56.136 56.287 0.179 0.000 0.958 74 K CB 0.962 33.489 32.500 0.046 0.000 0.984 74 K HN 0.300 nan 8.250 nan 0.000 0.473 75 V N 3.810 123.985 119.914 0.435 0.000 2.735 75 V HA 0.330 4.511 4.120 0.102 0.000 0.310 75 V C -0.896 175.184 176.094 -0.023 0.000 1.061 75 V CA -1.241 61.231 62.300 0.287 0.000 0.913 75 V CB 1.845 33.761 31.823 0.154 0.000 1.005 75 V HN 0.526 nan 8.190 nan 0.000 0.428 76 L N 5.201 126.112 121.223 -0.520 0.000 2.313 76 L HA 0.635 5.036 4.340 0.102 0.000 0.282 76 L C 0.480 177.132 176.870 -0.363 0.000 1.092 76 L CA 0.929 55.167 54.840 -1.004 0.000 0.831 76 L CB 0.828 42.090 42.059 -1.329 0.000 1.159 76 L HN 1.007 nan 8.230 nan 0.000 0.442 77 T N 0.298 114.711 114.554 -0.235 0.000 2.883 77 T HA 0.392 4.804 4.350 0.102 0.000 0.284 77 T C 0.811 175.447 174.700 -0.106 0.000 1.041 77 T CA -0.054 62.002 62.100 -0.072 0.000 1.007 77 T CB 0.954 69.784 68.868 -0.064 0.000 1.220 77 T HN 0.696 nan 8.240 nan 0.000 0.552 78 E N -0.288 119.721 120.200 -0.318 0.000 2.265 78 E HA -0.170 4.242 4.350 0.102 0.000 0.196 78 E C 0.071 176.381 176.600 -0.483 0.000 0.996 78 E CA 1.202 57.199 56.400 -0.671 0.000 0.832 78 E CB -0.512 28.667 29.700 -0.868 0.000 0.756 78 E HN 0.707 nan 8.360 nan 0.000 0.491 79 Y N 0.784 121.015 120.300 -0.115 0.000 2.720 79 Y HA 0.443 5.054 4.550 0.102 0.000 0.277 79 Y C 1.046 176.918 175.900 -0.046 0.000 1.144 79 Y CA -0.181 57.874 58.100 -0.074 0.000 1.221 79 Y CB 0.793 39.225 38.460 -0.047 0.000 1.163 79 Y HN 0.235 nan 8.280 nan 0.000 0.537 80 G N -0.786 108.028 108.800 0.024 0.000 2.582 80 G HA2 -0.225 3.797 3.960 0.102 0.000 0.222 80 G HA3 -0.225 3.797 3.960 0.102 0.000 0.222 80 G C -1.068 173.791 174.900 -0.068 0.000 1.311 80 G CA -1.254 43.846 45.100 0.000 0.000 0.915 80 G HN 0.165 nan 8.290 nan 0.000 0.528 81 W N 1.261 122.608 121.300 0.079 0.000 2.304 81 W HA 0.692 5.411 4.660 0.099 0.000 0.313 81 W C 1.136 177.683 176.519 0.048 0.000 1.323 81 W CA -0.119 57.264 57.345 0.063 0.000 1.223 81 W CB 0.713 30.197 29.460 0.040 0.000 1.237 81 W HN 0.551 nan 8.180 nan 0.000 0.535 82 R N 2.321 122.965 120.500 0.239 0.000 2.725 82 R HA 0.685 5.086 4.340 0.102 0.000 0.277 82 R C -0.523 175.868 176.300 0.150 0.000 0.987 82 R CA -1.331 54.865 56.100 0.160 0.000 0.901 82 R CB 1.694 32.064 30.300 0.116 0.000 1.207 82 R HN 0.511 nan 8.270 nan 0.000 0.463 83 A N 1.262 124.146 122.820 0.107 0.000 2.511 83 A HA 0.352 4.733 4.320 0.102 0.000 0.242 83 A C 1.318 178.965 177.584 0.104 0.000 1.069 83 A CA 0.515 52.611 52.037 0.097 0.000 0.763 83 A CB 0.370 19.407 19.000 0.063 0.000 1.001 83 A HN 0.955 nan 8.150 nan 0.000 0.498 84 A N 2.904 125.801 122.820 0.129 0.000 1.948 84 A HA -0.042 4.340 4.320 0.102 0.000 0.220 84 A C 2.202 179.829 177.584 0.070 0.000 1.177 84 A CA 2.357 54.457 52.037 0.105 0.000 0.636 84 A CB -1.158 17.917 19.000 0.126 0.000 0.815 84 A HN 1.523 nan 8.150 nan 0.000 0.449 85 G N -0.979 107.864 108.800 0.071 0.000 2.498 85 G HA2 -0.132 3.889 3.960 0.102 0.000 0.219 85 G HA3 -0.132 3.889 3.960 0.102 0.000 0.219 85 G C 1.286 176.212 174.900 0.044 0.000 1.119 85 G CA 0.885 46.017 45.100 0.054 0.000 0.766 85 G HN 0.699 nan 8.290 nan 0.000 0.552 86 E N -0.558 119.671 120.200 0.049 0.000 2.442 86 E HA 0.181 4.592 4.350 0.102 0.000 0.195 86 E C 0.562 177.188 176.600 0.043 0.000 1.030 86 E CA -0.397 56.030 56.400 0.044 0.000 0.869 86 E CB 0.165 29.895 29.700 0.049 0.000 0.857 86 E HN 0.338 nan 8.360 nan 0.000 0.505 87 L N 1.841 123.089 121.223 0.042 0.000 2.417 87 L HA 0.265 4.666 4.340 0.102 0.000 0.268 87 L C 0.570 177.452 176.870 0.020 0.000 1.158 87 L CA -0.095 54.765 54.840 0.034 0.000 0.819 87 L CB 0.366 42.441 42.059 0.026 0.000 1.112 87 L HN -0.036 nan 8.230 nan 0.000 0.458 88 R N 1.171 121.683 120.500 0.019 0.000 2.799 88 R HA 0.310 4.711 4.340 0.102 0.000 0.270 88 R C -0.918 175.384 176.300 0.003 0.000 1.010 88 R CA -1.173 54.934 56.100 0.011 0.000 0.916 88 R CB 1.586 31.897 30.300 0.018 0.000 1.228 88 R HN 0.456 nan 8.270 nan 0.000 0.469 89 K N 0.413 120.811 120.400 -0.003 0.000 2.511 89 K HA 0.068 4.449 4.320 0.102 0.000 0.280 89 K C 0.675 177.275 176.600 -0.000 0.000 1.008 89 K CA 1.716 57.998 56.287 -0.008 0.000 1.050 89 K CB -0.001 32.495 32.500 -0.008 0.000 0.889 89 K HN 0.750 nan 8.250 nan 0.000 0.484 90 G N 3.346 112.142 108.800 -0.006 0.000 2.313 90 G HA2 -0.198 3.823 3.960 0.102 0.000 0.215 90 G HA3 -0.198 3.823 3.960 0.102 0.000 0.215 90 G C -0.371 174.526 174.900 -0.005 0.000 1.023 90 G CA 0.011 45.110 45.100 -0.001 0.000 0.626 90 G HN 0.709 nan 8.290 nan 0.000 0.503 91 D N 1.355 121.754 120.400 -0.001 0.000 2.399 91 D HA 0.476 5.177 4.640 0.102 0.000 0.241 91 D C 0.812 177.083 176.300 -0.049 0.000 1.133 91 D CA 0.269 54.259 54.000 -0.017 0.000 0.890 91 D CB 0.595 41.403 40.800 0.012 0.000 1.201 91 D HN 0.389 nan 8.370 nan 0.000 0.432 92 R N 0.581 121.021 120.500 -0.101 0.000 2.393 92 R HA 0.485 4.886 4.340 0.102 0.000 0.310 92 R C -0.307 175.996 176.300 0.004 0.000 0.968 92 R CA -0.902 55.166 56.100 -0.054 0.000 0.867 92 R CB 1.707 31.960 30.300 -0.078 0.000 1.124 92 R HN 0.277 nan 8.270 nan 0.000 0.450 93 V N -0.549 119.386 119.914 0.034 0.000 2.881 93 V HA 0.823 5.004 4.120 0.102 0.000 0.316 93 V C 0.082 176.126 176.094 -0.084 0.000 1.070 93 V CA -1.166 61.140 62.300 0.010 0.000 0.976 93 V CB 1.767 33.560 31.823 -0.050 0.000 1.038 93 V HN 0.834 nan 8.190 nan 0.000 0.446 94 A N 2.661 125.306 122.820 -0.292 0.000 2.409 94 A HA 0.706 5.087 4.320 0.102 0.000 0.262 94 A C 0.064 177.408 177.584 -0.400 0.000 1.113 94 A CA 0.256 51.851 52.037 -0.737 0.000 0.790 94 A CB 0.060 18.670 19.000 -0.650 0.000 1.046 94 A HN 2.201 nan 8.150 nan 0.000 0.496 95 V N 0.587 120.265 119.914 -0.393 0.000 3.040 95 V HA 0.776 4.957 4.120 0.102 0.000 0.312 95 V C -0.251 175.732 176.094 -0.184 0.000 1.115 95 V CA -1.209 60.963 62.300 -0.213 0.000 0.998 95 V CB 1.768 33.498 31.823 -0.154 0.000 1.042 95 V HN 0.990 nan 8.190 nan 0.000 0.433 96 R N 1.490 121.919 120.500 -0.117 0.000 2.255 96 R HA 0.386 4.788 4.340 0.102 0.000 0.326 96 R C -0.560 175.678 176.300 -0.102 0.000 0.986 96 R CA -0.376 55.667 56.100 -0.095 0.000 0.847 96 R CB 0.969 31.237 30.300 -0.053 0.000 1.111 96 R HN 1.015 nan 8.270 nan 0.000 0.452 97 D N 3.292 123.635 120.400 -0.095 0.000 2.434 97 D HA -0.048 4.653 4.640 0.102 0.000 0.252 97 D C 1.260 177.492 176.300 -0.113 0.000 1.185 97 D CA 0.016 53.962 54.000 -0.090 0.000 0.886 97 D CB 1.245 42.003 40.800 -0.070 0.000 1.148 97 D HN 0.359 nan 8.370 nan 0.000 0.483 98 V N 3.628 123.467 119.914 -0.125 0.000 2.380 98 V HA -0.261 3.920 4.120 0.102 0.000 0.251 98 V C 1.821 177.821 176.094 -0.157 0.000 1.063 98 V CA 1.912 64.110 62.300 -0.170 0.000 1.055 98 V CB -0.737 31.002 31.823 -0.140 0.000 0.657 98 V HN 0.633 nan 8.190 nan 0.000 0.455 99 E N 0.621 120.759 120.200 -0.103 0.000 2.045 99 E HA -0.086 4.325 4.350 0.102 0.000 0.195 99 E C 2.353 178.916 176.600 -0.061 0.000 0.953 99 E CA 1.163 57.517 56.400 -0.077 0.000 0.859 99 E CB -0.611 29.056 29.700 -0.054 0.000 0.854 99 E HN 0.664 nan 8.360 nan 0.000 0.471 100 T N -1.260 113.264 114.554 -0.050 0.000 2.897 100 T HA -0.087 4.324 4.350 0.102 0.000 0.271 100 T C 1.711 176.389 174.700 -0.036 0.000 1.084 100 T CA 1.146 63.224 62.100 -0.037 0.000 1.123 100 T CB -0.524 68.324 68.868 -0.033 0.000 0.865 100 T HN 0.497 nan 8.240 nan 0.000 0.496 101 G N 1.136 109.905 108.800 -0.051 0.000 2.189 101 G HA2 -0.274 3.747 3.960 0.102 0.000 0.267 101 G HA3 -0.274 3.747 3.960 0.102 0.000 0.267 101 G C -0.068 174.810 174.900 -0.036 0.000 0.975 101 G CA 0.507 45.584 45.100 -0.037 0.000 0.644 101 G HN 0.723 nan 8.290 nan 0.000 0.537 405 R N 2.401 122.775 120.500 -0.211 0.000 2.906 405 R HA 0.670 5.071 4.340 0.102 0.000 0.258 405 R C -1.811 174.273 176.300 -0.359 0.000 1.156 405 R CA -0.799 55.222 56.100 -0.131 0.000 0.996 405 R CB 1.394 31.653 30.300 -0.068 0.000 1.259 405 R HN 0.514 nan 8.270 nan 0.000 0.462 406 Y N -0.379 119.877 120.300 -0.074 0.000 2.442 406 Y HA 0.480 5.092 4.550 0.104 0.000 0.344 406 Y C -0.655 175.195 175.900 -0.083 0.000 0.976 406 Y CA -0.481 57.563 58.100 -0.093 0.000 1.040 406 Y CB 3.142 41.532 38.460 -0.116 0.000 1.228 406 Y HN 0.584 nan 8.280 nan 0.000 0.451 407 S N 1.443 117.155 115.700 0.020 0.000 2.542 407 S HA 0.566 5.098 4.470 0.102 0.000 0.293 407 S C -0.905 173.689 174.600 -0.010 0.000 1.089 407 S CA -0.867 57.328 58.200 -0.007 0.000 0.961 407 S CB 1.829 65.004 63.200 -0.041 0.000 1.062 407 S HN 0.330 nan 8.310 nan 0.000 0.483 408 V N 2.902 122.806 119.914 -0.017 0.000 2.614 408 V HA 0.214 4.396 4.120 0.102 0.000 0.291 408 V C 0.128 176.203 176.094 -0.031 0.000 1.049 408 V CA -0.252 62.033 62.300 -0.024 0.000 1.038 408 V CB 0.460 32.270 31.823 -0.022 0.000 0.980 408 V HN 0.721 nan 8.190 nan 0.000 0.481 409 I N 6.506 127.056 120.570 -0.033 0.000 2.436 409 I HA 0.194 4.425 4.170 0.102 0.000 0.289 409 I C 1.442 177.538 176.117 -0.035 0.000 1.083 409 I CA -0.128 61.148 61.300 -0.040 0.000 1.372 409 I CB 0.557 38.535 38.000 -0.038 0.000 1.408 409 I HN 0.655 nan 8.210 nan 0.000 0.516 410 R N 4.536 125.013 120.500 -0.040 0.000 2.140 410 R HA 0.146 4.547 4.340 0.102 0.000 0.213 410 R C 0.407 176.688 176.300 -0.031 0.000 1.059 410 R CA 0.556 56.637 56.100 -0.031 0.000 1.000 410 R CB 0.161 30.443 30.300 -0.030 0.000 0.910 410 R HN 0.666 nan 8.270 nan 0.000 0.455 411 E N -0.012 120.161 120.200 -0.046 0.000 2.375 411 E HA 0.234 4.645 4.350 0.102 0.000 0.280 411 E C -1.726 174.831 176.600 -0.071 0.000 0.972 411 E CA -0.442 55.931 56.400 -0.045 0.000 0.782 411 E CB 2.371 32.049 29.700 -0.036 0.000 1.229 411 E HN -0.215 nan 8.360 nan 0.000 0.439 412 V N 4.427 124.308 119.914 -0.055 0.000 2.357 412 V HA 0.339 4.520 4.120 0.102 0.000 0.284 412 V C -0.124 175.937 176.094 -0.055 0.000 1.018 412 V CA -0.818 61.441 62.300 -0.069 0.000 0.841 412 V CB 1.006 32.808 31.823 -0.036 0.000 0.991 412 V HN 0.566 nan 8.190 nan 0.000 0.437 413 L N 6.207 127.371 121.223 -0.100 0.000 2.399 413 L HA 0.535 4.937 4.340 0.102 0.000 0.266 413 L C -2.083 174.824 176.870 0.061 0.000 1.114 413 L CA -1.758 53.069 54.840 -0.022 0.000 0.804 413 L CB 0.873 42.900 42.059 -0.054 0.000 1.146 413 L HN 0.383 nan 8.230 nan 0.000 0.451 414 P HA 0.078 nan 4.420 nan 0.000 0.270 414 P C -0.174 177.247 177.300 0.202 0.000 1.223 414 P CA -0.239 62.936 63.100 0.125 0.000 0.785 414 P CB 0.340 32.102 31.700 0.103 0.000 0.923 415 T N -0.120 114.528 114.554 0.157 0.000 2.855 415 T HA 0.366 4.777 4.350 0.102 0.000 0.314 415 T C 0.108 174.892 174.700 0.141 0.000 1.077 415 T CA -0.440 61.765 62.100 0.175 0.000 1.095 415 T CB 0.302 69.237 68.868 0.111 0.000 0.987 415 T HN 0.639 nan 8.240 nan 0.000 0.546 416 R N 0.132 120.695 120.500 0.106 0.000 2.707 416 R HA 0.555 4.956 4.340 0.102 0.000 0.272 416 R C -0.994 175.293 176.300 -0.022 0.000 1.011 416 R CA -1.324 54.774 56.100 -0.003 0.000 0.893 416 R CB 1.267 31.486 30.300 -0.133 0.000 1.233 416 R HN 0.414 nan 8.270 nan 0.000 0.464 417 R N 1.010 121.488 120.500 -0.038 0.000 2.441 417 R HA 0.704 5.106 4.340 0.102 0.000 0.284 417 R C -0.528 175.739 176.300 -0.055 0.000 1.070 417 R CA -0.164 55.918 56.100 -0.031 0.000 1.047 417 R CB 1.354 31.639 30.300 -0.024 0.000 1.016 417 R HN 0.847 nan 8.270 nan 0.000 0.477 418 A N 2.407 125.205 122.820 -0.036 0.000 2.583 418 A HA 0.362 4.743 4.320 0.102 0.000 0.292 418 A C -0.735 176.831 177.584 -0.029 0.000 1.045 418 A CA -0.855 51.162 52.037 -0.033 0.000 0.672 418 A CB 1.147 20.118 19.000 -0.049 0.000 1.283 418 A HN 0.590 nan 8.150 nan 0.000 0.419 419 R N 0.567 121.055 120.500 -0.020 0.000 2.643 419 R HA 0.444 4.846 4.340 0.102 0.000 0.270 419 R C 0.173 176.339 176.300 -0.224 0.000 1.061 419 R CA 0.966 56.982 56.100 -0.140 0.000 1.107 419 R CB 0.528 30.787 30.300 -0.068 0.000 0.999 419 R HN 0.902 nan 8.270 nan 0.000 0.460 420 T N -0.616 113.646 114.554 -0.487 0.000 2.924 420 T HA 0.741 5.152 4.350 0.102 0.000 0.291 420 T C -0.554 173.725 174.700 -0.701 0.000 1.045 420 T CA -0.748 61.155 62.100 -0.327 0.000 1.015 420 T CB 1.214 70.033 68.868 -0.080 0.000 1.103 420 T HN 0.352 nan 8.240 nan 0.000 0.496 421 F N -0.858 119.166 119.950 0.124 0.000 2.685 421 F HA 0.714 5.363 4.527 0.204 0.000 0.315 421 F C -0.375 175.544 175.800 0.198 0.000 1.126 421 F CA -1.009 57.090 58.000 0.164 0.000 0.950 421 F CB 2.077 41.168 39.000 0.152 0.000 1.360 421 F HN 0.594 nan 8.300 nan 0.000 0.469 422 D N 0.955 121.642 120.400 0.477 0.000 2.602 422 D HA 0.695 5.396 4.640 0.102 0.000 0.236 422 D C -1.324 175.251 176.300 0.458 0.000 1.209 422 D CA -0.295 53.949 54.000 0.406 0.000 0.831 422 D CB 3.160 44.146 40.800 0.310 0.000 1.478 422 D HN 0.298 nan 8.370 nan 0.000 0.438 423 L N 0.213 121.623 121.223 0.311 0.000 2.303 423 L HA 0.464 4.865 4.340 0.102 0.000 0.256 423 L C -0.209 176.743 176.870 0.138 0.000 1.034 423 L CA -0.814 54.111 54.840 0.142 0.000 0.832 423 L CB 2.493 44.552 42.059 -0.001 0.000 1.403 423 L HN 0.238 nan 8.230 nan 0.000 0.419 424 E N 0.978 121.152 120.200 -0.044 0.000 2.102 424 E HA 0.379 4.790 4.350 0.102 0.000 0.263 424 E C -1.622 174.836 176.600 -0.237 0.000 0.894 424 E CA -0.489 55.903 56.400 -0.013 0.000 0.746 424 E CB 1.806 31.532 29.700 0.042 0.000 1.129 424 E HN 0.270 nan 8.360 nan 0.000 0.416 425 V N 4.862 124.605 119.914 -0.286 0.000 2.383 425 V HA 0.083 4.264 4.120 0.102 0.000 0.275 425 V C 0.393 176.164 176.094 -0.539 0.000 1.036 425 V CA -0.488 61.609 62.300 -0.337 0.000 0.889 425 V CB 1.207 32.893 31.823 -0.228 0.000 0.985 425 V HN 0.720 nan 8.190 nan 0.000 0.459 426 E N 4.549 124.517 120.200 -0.386 0.000 2.529 426 E HA -0.078 4.334 4.350 0.102 0.000 0.259 426 E C 1.136 177.546 176.600 -0.317 0.000 0.966 426 E CA 1.127 57.323 56.400 -0.340 0.000 0.937 426 E CB 0.231 29.810 29.700 -0.202 0.000 0.923 426 E HN 0.863 nan 8.360 nan 0.000 0.468 427 E N 2.142 122.175 120.200 -0.277 0.000 4.609 427 E HA -0.346 4.065 4.350 0.102 0.000 0.178 427 E C 0.748 177.310 176.600 -0.064 0.000 1.274 427 E CA 2.090 58.423 56.400 -0.113 0.000 2.344 427 E CB -1.301 28.349 29.700 -0.083 0.000 1.833 427 E HN 0.711 nan 8.360 nan 0.000 0.404 428 L N 0.669 121.815 121.223 -0.128 0.000 2.509 428 L HA 0.094 4.495 4.340 0.102 0.000 0.222 428 L C 0.647 177.509 176.870 -0.013 0.000 1.123 428 L CA 0.682 55.499 54.840 -0.038 0.000 0.856 428 L CB -0.229 41.820 42.059 -0.016 0.000 0.985 428 L HN 0.330 nan 8.230 nan 0.000 0.456 429 H N 1.388 120.395 119.070 -0.105 0.000 2.594 429 H HA -0.157 4.457 4.556 0.097 0.000 0.316 429 H C 0.333 175.491 175.328 -0.284 0.000 1.107 429 H CA 1.103 57.027 56.048 -0.206 0.000 1.133 429 H CB -1.640 27.996 29.762 -0.211 0.000 1.459 429 H HN 0.512 nan 8.280 nan 0.000 0.411 430 T N -2.101 112.413 114.554 -0.066 0.000 2.816 430 T HA 0.789 5.200 4.350 0.102 0.000 0.299 430 T C 0.023 174.772 174.700 0.081 0.000 1.230 430 T CA -0.582 61.542 62.100 0.040 0.000 1.007 430 T CB 3.288 72.280 68.868 0.207 0.000 1.289 430 T HN 0.396 nan 8.240 nan 0.000 0.508 431 L N -1.913 119.402 121.223 0.153 0.000 2.838 431 L HA 0.898 5.299 4.340 0.102 0.000 0.266 431 L C -1.904 175.060 176.870 0.156 0.000 1.040 431 L CA -1.496 53.422 54.840 0.131 0.000 0.906 431 L CB 1.440 43.555 42.059 0.094 0.000 1.501 431 L HN 0.535 nan 8.230 nan 0.000 0.407 432 V N 1.566 121.562 119.914 0.137 0.000 2.350 432 V HA 0.789 4.970 4.120 0.102 0.000 0.276 432 V C 0.386 176.553 176.094 0.122 0.000 1.028 432 V CA 0.127 62.500 62.300 0.122 0.000 0.860 432 V CB 1.011 32.904 31.823 0.118 0.000 0.990 432 V HN 0.873 nan 8.190 nan 0.000 0.453 433 A N 3.929 126.810 122.820 0.102 0.000 2.304 433 A HA 0.735 5.116 4.320 0.102 0.000 0.314 433 A C 0.497 178.123 177.584 0.069 0.000 1.187 433 A CA -0.393 51.700 52.037 0.094 0.000 0.810 433 A CB 0.534 19.586 19.000 0.087 0.000 1.183 433 A HN 0.823 nan 8.150 nan 0.000 0.487 434 E N 1.315 121.559 120.200 0.073 0.000 2.440 434 E HA -0.276 4.135 4.350 0.102 0.000 0.246 434 E C 1.067 177.676 176.600 0.015 0.000 1.165 434 E CA 1.856 58.285 56.400 0.049 0.000 0.726 434 E CB -1.747 27.983 29.700 0.050 0.000 1.271 434 E HN 2.235 nan 8.360 nan 0.000 0.397 435 G N -2.060 106.749 108.800 0.016 0.000 2.205 435 G HA2 -0.372 3.650 3.960 0.102 0.000 0.261 435 G HA3 -0.372 3.650 3.960 0.102 0.000 0.261 435 G C 0.407 175.289 174.900 -0.029 0.000 0.980 435 G CA 0.344 45.432 45.100 -0.020 0.000 0.632 435 G HN 0.387 nan 8.290 nan 0.000 0.533 436 V N 1.109 121.017 119.914 -0.009 0.000 2.532 436 V HA 0.602 4.783 4.120 0.102 0.000 0.295 436 V C 0.872 176.977 176.094 0.019 0.000 1.041 436 V CA -0.874 61.412 62.300 -0.022 0.000 0.926 436 V CB 1.945 33.757 31.823 -0.018 0.000 0.992 436 V HN 0.245 nan 8.190 nan 0.000 0.457 437 V N 5.756 125.662 119.914 -0.014 0.000 2.455 437 V HA 0.475 4.656 4.120 0.102 0.000 0.273 437 V C 0.156 176.346 176.094 0.159 0.000 1.045 437 V CA 0.093 62.428 62.300 0.057 0.000 0.976 437 V CB 1.037 32.838 31.823 -0.037 0.000 0.993 437 V HN 0.792 nan 8.190 nan 0.000 0.475 438 V N 1.768 121.888 119.914 0.343 0.000 3.182 438 V HA 0.620 4.802 4.120 0.102 0.000 0.308 438 V C -0.487 175.972 176.094 0.609 0.000 1.240 438 V CA -1.173 61.458 62.300 0.553 0.000 1.063 438 V CB 1.785 33.866 31.823 0.431 0.000 1.076 438 V HN 0.786 nan 8.190 nan 0.000 0.446 439 H N 2.280 121.621 119.070 0.453 0.000 2.690 439 H HA 0.369 4.988 4.556 0.106 0.000 0.365 439 H C 0.864 176.335 175.328 0.237 0.000 1.142 439 H CA 0.886 56.990 56.048 0.093 0.000 1.417 439 H CB 0.700 30.335 29.762 -0.212 0.000 1.446 439 H HN 1.030 nan 8.280 nan 0.000 0.599 440 N N 0.000 118.459 118.700 -0.401 0.000 1.763 440 N HA 0.000 4.801 4.740 0.102 0.000 0.220 440 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 440 N CB 0.000 38.396 38.487 -0.151 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667