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 3f1h_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 K N 0.661 121.016 120.400 -0.074 0.000 2.606 2 K HA 0.422 4.742 4.320 -0.000 0.000 0.259 2 K C -1.589 174.951 176.600 -0.099 0.000 1.001 2 K CA -0.365 55.845 56.287 -0.129 0.000 0.881 2 K CB 1.343 33.776 32.500 -0.110 0.000 1.288 2 K HN -0.065 nan 8.250 nan 0.000 0.452 3 K N 3.599 123.910 120.400 -0.148 0.000 2.262 3 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 3 K C -0.469 176.176 176.600 0.074 0.000 1.066 3 K CA -0.517 55.744 56.287 -0.044 0.000 0.901 3 K CB 1.305 33.783 32.500 -0.036 0.000 1.089 3 K HN 0.404 nan 8.250 nan 0.000 0.476 4 V N 2.227 122.254 119.914 0.187 0.000 3.177 4 V HA 0.398 4.518 4.120 -0.000 0.000 0.319 4 V C 0.912 177.113 176.094 0.178 0.000 1.125 4 V CA -0.710 61.789 62.300 0.332 0.000 1.029 4 V CB 1.930 33.906 31.823 0.254 0.000 1.119 4 V HN 0.533 nan 8.190 nan 0.000 0.452 5 V N -0.537 119.458 119.914 0.135 0.000 3.261 5 V HA 0.651 4.771 4.120 -0.000 0.000 0.212 5 V C 0.135 176.242 176.094 0.021 0.000 1.381 5 V CA 0.817 63.160 62.300 0.072 0.000 1.322 5 V CB 1.219 33.088 31.823 0.077 0.000 1.188 5 V HN 1.002 nan 8.190 nan 0.000 0.520 6 A N 0.132 122.951 122.820 -0.003 0.000 2.480 6 A HA 0.633 4.953 4.320 -0.000 0.000 0.289 6 A C -1.189 176.372 177.584 -0.039 0.000 1.044 6 A CA -0.147 51.868 52.037 -0.037 0.000 0.761 6 A CB 1.574 20.521 19.000 -0.089 0.000 1.289 6 A HN 0.428 nan 8.150 nan 0.000 0.401 7 V N 3.332 123.231 119.914 -0.026 0.000 2.637 7 V HA 0.610 4.729 4.120 -0.000 0.000 0.296 7 V C -0.248 175.839 176.094 -0.013 0.000 1.046 7 V CA 0.602 62.891 62.300 -0.018 0.000 1.066 7 V CB 1.246 33.062 31.823 -0.012 0.000 0.968 7 V HN 1.769 nan 8.190 nan 0.000 0.483 8 V N 7.532 127.450 119.914 0.007 0.000 2.532 8 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 8 V C -0.420 175.698 176.094 0.040 0.000 1.036 8 V CA -0.794 61.519 62.300 0.021 0.000 0.876 8 V CB 1.733 33.571 31.823 0.026 0.000 1.012 8 V HN 1.021 nan 8.190 nan 0.000 0.432 9 K N 7.594 128.013 120.400 0.031 0.000 2.258 9 K HA 0.722 5.042 4.320 -0.000 0.000 0.284 9 K C -1.141 175.481 176.600 0.036 0.000 1.051 9 K CA -0.504 55.802 56.287 0.032 0.000 0.923 9 K CB 1.184 33.696 32.500 0.021 0.000 1.046 9 K HN 0.431 nan 8.250 nan 0.000 0.474 10 L N 2.497 123.746 121.223 0.043 0.000 2.401 10 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 10 L C -0.466 176.424 176.870 0.034 0.000 0.991 10 L CA -0.719 54.144 54.840 0.038 0.000 0.818 10 L CB 1.654 43.740 42.059 0.045 0.000 1.321 10 L HN 0.662 nan 8.230 nan 0.000 0.413 11 Q N 3.114 122.929 119.800 0.024 0.000 2.312 11 Q HA 0.903 5.243 4.340 -0.000 0.000 0.263 11 Q C -0.864 175.149 176.000 0.021 0.000 0.995 11 Q CA -0.450 55.364 55.803 0.018 0.000 0.853 11 Q CB 3.040 31.786 28.738 0.013 0.000 1.300 11 Q HN 0.577 nan 8.270 nan 0.000 0.448 12 L N -1.534 119.703 121.223 0.023 0.000 2.838 12 L HA 0.780 5.120 4.340 -0.000 0.000 0.266 12 L C -2.933 173.962 176.870 0.042 0.000 1.040 12 L CA -2.785 52.076 54.840 0.036 0.000 0.906 12 L CB 1.541 43.630 42.059 0.049 0.000 1.501 12 L HN 0.287 nan 8.230 nan 0.000 0.407 13 P HA 0.291 nan 4.420 nan 0.000 0.276 13 P C -0.791 176.577 177.300 0.115 0.000 1.230 13 P CA -0.029 63.111 63.100 0.067 0.000 0.776 13 P CB 1.195 32.939 31.700 0.072 0.000 0.888 14 A N 3.305 126.165 122.820 0.067 0.000 2.396 14 A HA 0.495 4.815 4.320 -0.000 0.000 0.279 14 A C 1.412 179.011 177.584 0.026 0.000 1.165 14 A CA 0.496 52.567 52.037 0.056 0.000 0.824 14 A CB -1.296 17.694 19.000 -0.016 0.000 1.100 14 A HN 0.835 nan 8.150 nan 0.000 0.516 15 G N 2.038 110.835 108.800 -0.006 0.000 2.159 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 15 G C -0.017 174.995 174.900 0.187 0.000 0.977 15 G CA 0.638 45.681 45.100 -0.095 0.000 0.652 15 G HN 0.858 nan 8.290 nan 0.000 0.531 16 K N -0.389 120.194 120.400 0.306 0.000 2.581 16 K HA 0.742 5.062 4.320 -0.000 0.000 0.249 16 K C -0.204 176.499 176.600 0.171 0.000 0.966 16 K CA 0.008 56.419 56.287 0.207 0.000 0.811 16 K CB 2.224 34.791 32.500 0.111 0.000 1.223 16 K HN 1.297 nan 8.250 nan 0.000 0.438 17 A N 1.062 123.941 122.820 0.099 0.000 2.402 17 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 17 A C -1.202 176.351 177.584 -0.053 0.000 1.001 17 A CA -0.598 51.438 52.037 -0.003 0.000 0.592 17 A CB 1.022 19.987 19.000 -0.058 0.000 1.404 17 A HN 0.687 nan 8.150 nan 0.000 0.493 18 T N -2.986 111.521 114.554 -0.077 0.000 2.671 18 T HA 0.741 5.091 4.350 -0.000 0.000 0.300 18 T C -2.334 172.305 174.700 -0.102 0.000 1.238 18 T CA -0.469 61.580 62.100 -0.086 0.000 1.020 18 T CB 0.682 69.520 68.868 -0.050 0.000 1.503 18 T HN 0.328 nan 8.240 nan 0.000 0.497 19 P HA 0.095 nan 4.420 nan 0.000 0.214 19 P C 0.705 177.959 177.300 -0.077 0.000 1.163 19 P CA 1.648 64.689 63.100 -0.100 0.000 0.889 19 P CB -0.870 30.775 31.700 -0.092 0.000 0.790 20 A N 0.858 123.642 122.820 -0.060 0.000 2.219 20 A HA -0.127 4.193 4.320 -0.000 0.000 0.315 20 A C -1.718 175.841 177.584 -0.041 0.000 0.856 20 A CA -0.113 51.898 52.037 -0.044 0.000 1.357 20 A CB -1.490 17.490 19.000 -0.033 0.000 0.666 20 A HN 0.224 nan 8.150 nan 0.000 0.278 21 P HA 0.108 nan 4.420 nan 0.000 0.269 21 P C -2.001 175.286 177.300 -0.021 0.000 1.217 21 P CA -0.852 62.229 63.100 -0.031 0.000 0.783 21 P CB -0.215 31.469 31.700 -0.028 0.000 0.898 22 P HA 0.017 nan 4.420 nan 0.000 0.247 22 P C 1.198 178.487 177.300 -0.019 0.000 1.225 22 P CA 0.295 63.386 63.100 -0.015 0.000 0.768 22 P CB -0.176 31.522 31.700 -0.004 0.000 1.020 23 V N -0.163 119.735 119.914 -0.028 0.000 2.515 23 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 23 V C 2.563 178.622 176.094 -0.058 0.000 1.058 23 V CA 2.278 64.554 62.300 -0.040 0.000 1.064 23 V CB -1.554 30.236 31.823 -0.055 0.000 0.675 23 V HN 0.215 nan 8.190 nan 0.000 0.461 24 G N 0.738 109.501 108.800 -0.062 0.000 2.459 24 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 24 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 24 G C -0.161 174.688 174.900 -0.085 0.000 1.183 24 G CA 1.091 46.145 45.100 -0.075 0.000 0.776 24 G HN 0.503 nan 8.290 nan 0.000 0.552 25 P HA -0.097 nan 4.420 nan 0.000 0.213 25 P C 2.309 179.535 177.300 -0.124 0.000 1.170 25 P CA 2.197 65.241 63.100 -0.093 0.000 0.902 25 P CB -0.265 31.402 31.700 -0.055 0.000 0.789 26 A N 0.277 123.074 122.820 -0.037 0.000 1.862 26 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 26 A C 1.764 179.396 177.584 0.081 0.000 1.228 26 A CA 2.725 54.809 52.037 0.078 0.000 0.665 26 A CB -1.952 17.104 19.000 0.092 0.000 0.845 26 A HN 0.252 nan 8.150 nan 0.000 0.459 27 L N -1.139 120.089 121.223 0.008 0.000 2.675 27 L HA 0.315 4.655 4.340 -0.000 0.000 0.238 27 L C 1.757 178.554 176.870 -0.122 0.000 1.155 27 L CA 1.197 56.006 54.840 -0.052 0.000 0.881 27 L CB -1.585 40.383 42.059 -0.153 0.000 1.008 27 L HN 0.256 nan 8.230 nan 0.000 0.443 28 G N 0.252 108.965 108.800 -0.145 0.000 2.490 28 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.211 28 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.211 28 G C 1.344 176.129 174.900 -0.191 0.000 1.159 28 G CA 0.482 45.488 45.100 -0.157 0.000 0.819 28 G HN 0.620 nan 8.290 nan 0.000 0.539 29 Q N -0.484 119.127 119.800 -0.316 0.000 2.403 29 Q HA 0.154 4.494 4.340 -0.000 0.000 0.203 29 Q C 0.660 176.400 176.000 -0.435 0.000 0.932 29 Q CA 0.515 56.087 55.803 -0.385 0.000 0.945 29 Q CB -0.167 28.298 28.738 -0.456 0.000 1.045 29 Q HN 0.682 nan 8.270 nan 0.000 0.511 30 H N -0.368 118.669 119.070 -0.055 0.000 3.233 30 H HA 0.402 4.958 4.556 -0.000 0.000 0.263 30 H C 0.318 175.604 175.328 -0.069 0.000 1.168 30 H CA -0.194 55.827 56.048 -0.045 0.000 1.159 30 H CB 1.487 31.230 29.762 -0.032 0.000 1.593 30 H HN 0.409 nan 8.280 nan 0.000 0.580 31 G N 0.856 109.633 108.800 -0.037 0.000 2.758 31 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 31 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 31 G C -0.742 174.037 174.900 -0.202 0.000 1.389 31 G CA -0.523 44.515 45.100 -0.104 0.000 0.845 31 G HN 0.750 nan 8.290 nan 0.000 0.572 32 A N 0.363 122.999 122.820 -0.307 0.000 2.518 32 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 32 A C -0.068 177.154 177.584 -0.604 0.000 1.052 32 A CA 0.224 51.937 52.037 -0.540 0.000 0.824 32 A CB 1.326 20.070 19.000 -0.426 0.000 1.325 32 A HN 1.359 nan 8.150 nan 0.000 0.394 33 N N 3.498 121.570 118.700 -1.047 0.000 2.758 33 N HA 0.074 4.814 4.740 -0.000 0.000 0.293 33 N C 1.037 176.215 175.510 -0.553 0.000 1.273 33 N CA -0.040 52.596 53.050 -0.689 0.000 1.022 33 N CB -0.063 38.167 38.487 -0.429 0.000 1.334 33 N HN 0.804 nan 8.380 nan 0.000 0.519 34 I N -2.530 117.770 120.570 -0.451 0.000 3.055 34 I HA -0.215 3.955 4.170 -0.000 0.000 0.277 34 I C 2.156 178.255 176.117 -0.031 0.000 1.306 34 I CA 0.458 61.640 61.300 -0.198 0.000 1.426 34 I CB -0.342 37.532 38.000 -0.211 0.000 1.081 34 I HN 0.219 nan 8.210 nan 0.000 0.502 35 M N 1.964 121.551 119.600 -0.022 0.000 2.126 35 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 35 M C 2.128 178.489 176.300 0.101 0.000 1.073 35 M CA 2.221 57.541 55.300 0.033 0.000 1.103 35 M CB -0.484 32.129 32.600 0.022 0.000 1.284 35 M HN 0.321 nan 8.290 nan 0.000 0.420 36 E N -0.386 119.919 120.200 0.176 0.000 2.371 36 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 36 E C 1.552 178.274 176.600 0.203 0.000 1.012 36 E CA 0.735 57.245 56.400 0.183 0.000 0.860 36 E CB -0.297 29.508 29.700 0.176 0.000 0.811 36 E HN 0.417 nan 8.360 nan 0.000 0.502 37 F N -0.379 119.542 119.950 -0.049 0.000 2.128 37 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 37 F C 2.030 177.781 175.800 -0.080 0.000 1.100 37 F CA 0.855 58.792 58.000 -0.104 0.000 1.260 37 F CB -0.513 38.335 39.000 -0.254 0.000 1.009 37 F HN -0.077 nan 8.300 nan 0.000 0.476 38 V N -0.815 119.185 119.914 0.144 0.000 3.573 38 V HA -0.052 4.068 4.120 -0.000 0.000 0.270 38 V C 1.758 177.997 176.094 0.241 0.000 1.221 38 V CA 0.773 63.160 62.300 0.145 0.000 1.163 38 V CB -0.559 31.270 31.823 0.008 0.000 0.847 38 V HN 0.092 nan 8.190 nan 0.000 0.468 39 K N 1.316 121.810 120.400 0.156 0.000 2.211 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.201 39 K C 2.091 178.758 176.600 0.112 0.000 1.052 39 K CA 1.086 57.448 56.287 0.125 0.000 0.973 39 K CB -0.415 32.140 32.500 0.092 0.000 0.766 39 K HN 0.396 nan 8.250 nan 0.000 0.466 40 A N -0.450 122.429 122.820 0.098 0.000 2.123 40 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 40 A C 1.872 179.565 177.584 0.182 0.000 1.152 40 A CA 0.381 52.493 52.037 0.124 0.000 0.728 40 A CB -0.544 18.530 19.000 0.124 0.000 0.814 40 A HN 0.350 nan 8.150 nan 0.000 0.464 41 F N 1.071 121.043 119.950 0.036 0.000 2.234 41 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 41 F C 1.543 177.381 175.800 0.062 0.000 1.089 41 F CA 1.690 59.734 58.000 0.073 0.000 1.343 41 F CB -0.226 38.812 39.000 0.064 0.000 1.040 41 F HN 0.185 nan 8.300 nan 0.000 0.498 42 N N 0.658 119.271 118.700 -0.145 0.000 2.331 42 N HA -0.007 4.733 4.740 -0.000 0.000 0.180 42 N C 1.800 177.201 175.510 -0.182 0.000 1.019 42 N CA 1.228 54.120 53.050 -0.264 0.000 0.881 42 N CB -0.322 38.162 38.487 -0.005 0.000 0.972 42 N HN 0.442 nan 8.380 nan 0.000 0.435 43 A N 0.137 122.909 122.820 -0.080 0.000 1.975 43 A HA 0.303 4.623 4.320 -0.000 0.000 0.215 43 A C 2.038 179.586 177.584 -0.060 0.000 1.170 43 A CA 1.092 53.101 52.037 -0.047 0.000 0.656 43 A CB -0.502 18.500 19.000 0.004 0.000 0.821 43 A HN 0.244 nan 8.150 nan 0.000 0.449 44 A N -0.202 122.584 122.820 -0.057 0.000 2.209 44 A HA 0.160 4.479 4.320 -0.000 0.000 0.212 44 A C 1.490 178.996 177.584 -0.130 0.000 1.158 44 A CA 1.726 53.735 52.037 -0.047 0.000 0.742 44 A CB -0.680 18.348 19.000 0.048 0.000 0.790 44 A HN 0.816 nan 8.150 nan 0.000 0.472 45 T N -5.318 109.093 114.554 -0.238 0.000 3.571 45 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 45 T C 0.839 175.420 174.700 -0.199 0.000 0.994 45 T CA 0.439 62.383 62.100 -0.258 0.000 0.996 45 T CB 0.182 68.780 68.868 -0.451 0.000 1.185 45 T HN 0.308 nan 8.240 nan 0.000 0.482 46 A N 3.348 126.090 122.820 -0.130 0.000 1.831 46 A HA 0.056 4.376 4.320 -0.000 0.000 0.213 46 A C 2.228 179.777 177.584 -0.059 0.000 1.223 46 A CA 1.052 53.039 52.037 -0.084 0.000 0.604 46 A CB -0.531 18.436 19.000 -0.056 0.000 0.878 46 A HN 0.668 nan 8.150 nan 0.000 0.450 47 N N -0.284 118.388 118.700 -0.046 0.000 2.461 47 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 47 N C -0.042 175.448 175.510 -0.033 0.000 1.134 47 N CA 0.145 53.176 53.050 -0.032 0.000 0.878 47 N CB -0.135 38.338 38.487 -0.024 0.000 0.972 47 N HN 0.324 nan 8.380 nan 0.000 0.456 48 M N 1.446 121.018 119.600 -0.048 0.000 2.180 48 M HA 0.373 4.853 4.480 -0.000 0.000 0.358 48 M C 0.938 177.216 176.300 -0.038 0.000 1.233 48 M CA -0.614 54.659 55.300 -0.044 0.000 1.114 48 M CB 0.866 33.429 32.600 -0.061 0.000 1.594 48 M HN -0.077 nan 8.290 nan 0.000 0.467 49 G N 1.932 110.723 108.800 -0.015 0.000 2.621 49 G HA2 0.309 4.269 3.960 -0.000 0.000 0.271 49 G HA3 0.309 4.269 3.960 -0.000 0.000 0.271 49 G C -0.785 174.116 174.900 0.003 0.000 1.236 49 G CA -0.486 44.615 45.100 0.001 0.000 0.958 49 G HN 0.652 nan 8.290 nan 0.000 0.512 50 D N -0.693 119.721 120.400 0.024 0.000 2.344 50 D HA 0.584 5.224 4.640 -0.000 0.000 0.244 50 D C 0.641 176.965 176.300 0.039 0.000 1.134 50 D CA 1.381 55.399 54.000 0.031 0.000 0.930 50 D CB 1.456 42.285 40.800 0.048 0.000 1.175 50 D HN 0.689 nan 8.370 nan 0.000 0.437 51 A N 0.501 123.315 122.820 -0.011 0.000 2.696 51 A HA 0.296 4.615 4.320 -0.000 0.000 0.296 51 A C -1.374 176.095 177.584 -0.192 0.000 1.043 51 A CA -0.658 51.292 52.037 -0.145 0.000 0.574 51 A CB 0.294 19.011 19.000 -0.472 0.000 1.509 51 A HN 0.341 nan 8.150 nan 0.000 0.670 52 I N 1.542 121.857 120.570 -0.425 0.000 3.626 52 I HA 0.209 4.379 4.170 -0.000 0.000 0.345 52 I C 0.774 176.774 176.117 -0.195 0.000 1.502 52 I CA -0.036 61.144 61.300 -0.201 0.000 1.135 52 I CB -0.332 37.619 38.000 -0.081 0.000 1.456 52 I HN 0.457 nan 8.210 nan 0.000 0.460 53 V N 6.015 125.819 119.914 -0.183 0.000 2.555 53 V HA 0.008 4.128 4.120 -0.000 0.000 0.299 53 V C -2.022 174.048 176.094 -0.039 0.000 1.012 53 V CA -0.311 61.920 62.300 -0.114 0.000 1.180 53 V CB 0.441 32.230 31.823 -0.056 0.000 0.887 53 V HN 0.212 nan 8.190 nan 0.000 0.476 54 P HA 0.230 nan 4.420 nan 0.000 0.241 54 P C -0.557 176.751 177.300 0.013 0.000 1.780 54 P CA -0.167 62.931 63.100 -0.003 0.000 1.111 54 P CB 0.536 32.232 31.700 -0.007 0.000 1.852 55 V N 3.151 123.091 119.914 0.043 0.000 2.397 55 V HA 0.013 4.133 4.120 -0.000 0.000 0.262 55 V C 1.185 177.311 176.094 0.053 0.000 1.047 55 V CA -0.062 62.275 62.300 0.061 0.000 1.003 55 V CB -0.234 31.669 31.823 0.132 0.000 1.037 55 V HN 0.471 nan 8.190 nan 0.000 0.480 56 E N 5.561 125.771 120.200 0.016 0.000 1.833 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.258 56 E C -0.028 176.572 176.600 0.001 0.000 1.257 56 E CA -0.504 55.899 56.400 0.004 0.000 1.003 56 E CB 0.067 29.755 29.700 -0.019 0.000 1.068 56 E HN 0.484 nan 8.360 nan 0.000 0.422 57 I N 2.961 123.564 120.570 0.056 0.000 2.779 57 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 57 I C 0.395 176.530 176.117 0.029 0.000 1.134 57 I CA 0.234 61.596 61.300 0.102 0.000 1.398 57 I CB 1.197 39.347 38.000 0.250 0.000 1.404 57 I HN 0.358 nan 8.210 nan 0.000 0.587 58 T N 5.450 119.994 114.554 -0.016 0.000 3.509 58 T HA 0.420 4.770 4.350 -0.000 0.000 0.330 58 T C 0.073 174.687 174.700 -0.143 0.000 0.851 58 T CA -0.559 61.494 62.100 -0.079 0.000 1.057 58 T CB 0.372 69.170 68.868 -0.117 0.000 1.023 58 T HN 0.273 nan 8.240 nan 0.000 0.470 59 I N 2.615 123.170 120.570 -0.026 0.000 3.055 59 I HA -0.084 4.086 4.170 -0.000 0.000 0.308 59 I C 0.205 176.330 176.117 0.014 0.000 1.224 59 I CA 0.358 61.669 61.300 0.018 0.000 1.443 59 I CB 0.169 38.173 38.000 0.008 0.000 1.318 59 I HN 0.455 nan 8.210 nan 0.000 0.577 60 Y N 2.898 123.300 120.300 0.169 0.000 2.545 60 Y HA 0.420 4.970 4.550 -0.000 0.000 0.324 60 Y C 1.098 177.053 175.900 0.092 0.000 1.220 60 Y CA -0.894 57.278 58.100 0.121 0.000 1.290 60 Y CB 0.981 39.525 38.460 0.141 0.000 1.355 60 Y HN 0.584 nan 8.280 nan 0.000 0.516 61 A N -0.027 122.952 122.820 0.266 0.000 2.015 61 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 61 A C 1.342 179.006 177.584 0.133 0.000 1.163 61 A CA 1.609 53.732 52.037 0.143 0.000 0.646 61 A CB -0.747 18.302 19.000 0.082 0.000 0.806 61 A HN 0.781 nan 8.150 nan 0.000 0.448 62 D N -1.174 119.325 120.400 0.166 0.000 2.324 62 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 62 D C 0.345 176.765 176.300 0.200 0.000 1.095 62 D CA 0.141 54.235 54.000 0.158 0.000 0.871 62 D CB -0.417 40.473 40.800 0.150 0.000 0.906 62 D HN 0.430 nan 8.370 nan 0.000 0.522 63 R N -1.005 119.622 120.500 0.211 0.000 3.776 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.312 63 R C 0.622 177.085 176.300 0.271 0.000 1.181 63 R CA 0.807 57.019 56.100 0.186 0.000 0.836 63 R CB -2.649 27.719 30.300 0.113 0.000 1.324 63 R HN 0.256 nan 8.270 nan 0.000 0.501 64 S N -0.157 115.804 115.700 0.435 0.000 2.713 64 S HA 0.813 5.283 4.470 -0.000 0.000 0.213 64 S C -0.021 174.900 174.600 0.535 0.000 1.176 64 S CA 0.152 58.751 58.200 0.665 0.000 1.256 64 S CB 0.519 64.153 63.200 0.723 0.000 0.951 64 S HN 0.406 nan 8.310 nan 0.000 0.506 65 F N -0.995 118.910 119.950 -0.075 0.000 2.765 65 F HA 0.426 4.953 4.527 -0.000 0.000 0.313 65 F C -1.429 174.094 175.800 -0.462 0.000 1.136 65 F CA -1.078 56.727 58.000 -0.326 0.000 0.952 65 F CB 0.955 39.962 39.000 0.012 0.000 1.268 65 F HN 0.250 nan 8.300 nan 0.000 0.441 66 T N 3.539 117.673 114.554 -0.702 0.000 2.811 66 T HA 0.292 4.642 4.350 -0.000 0.000 0.309 66 T C -0.165 174.234 174.700 -0.502 0.000 1.005 66 T CA -0.429 61.308 62.100 -0.606 0.000 0.955 66 T CB -0.169 68.468 68.868 -0.385 0.000 0.970 66 T HN 0.478 nan 8.240 nan 0.000 0.496 67 F N 1.053 120.505 119.950 -0.831 0.000 2.949 67 F HA 0.389 4.916 4.527 -0.000 0.000 0.291 67 F C 0.185 175.842 175.800 -0.239 0.000 1.214 67 F CA -1.896 55.758 58.000 -0.578 0.000 1.381 67 F CB -1.422 37.135 39.000 -0.738 0.000 1.066 67 F HN 0.125 nan 8.300 nan 0.000 0.520 68 V N 0.542 120.291 119.914 -0.276 0.000 2.416 68 V HA -0.036 4.084 4.120 -0.000 0.000 0.267 68 V C 1.085 177.134 176.094 -0.075 0.000 1.007 68 V CA 0.104 62.284 62.300 -0.200 0.000 1.102 68 V CB -0.680 31.043 31.823 -0.167 0.000 1.035 68 V HN 0.612 nan 8.190 nan 0.000 0.473 69 T N 5.878 120.407 114.554 -0.041 0.000 2.930 69 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 69 T C -0.042 174.645 174.700 -0.022 0.000 1.045 69 T CA -0.238 61.864 62.100 0.003 0.000 1.134 69 T CB 0.137 69.019 68.868 0.023 0.000 0.961 69 T HN 0.707 nan 8.240 nan 0.000 0.545 70 K N 2.657 123.047 120.400 -0.017 0.000 2.433 70 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 70 K C -0.135 176.444 176.600 -0.035 0.000 1.015 70 K CA -0.779 55.493 56.287 -0.025 0.000 0.860 70 K CB 1.190 33.678 32.500 -0.020 0.000 1.359 70 K HN 0.801 nan 8.250 nan 0.000 0.452 71 T N -0.054 114.483 114.554 -0.029 0.000 2.853 71 T HA 0.212 4.562 4.350 -0.000 0.000 0.298 71 T C -2.400 172.263 174.700 -0.061 0.000 0.978 71 T CA -1.324 60.756 62.100 -0.034 0.000 1.152 71 T CB 0.021 68.893 68.868 0.006 0.000 0.914 71 T HN 0.104 nan 8.240 nan 0.000 0.539 72 P HA 0.128 nan 4.420 nan 0.000 0.264 72 P C -2.290 174.991 177.300 -0.031 0.000 1.179 72 P CA -0.906 62.012 63.100 -0.303 0.000 0.763 72 P CB -0.536 30.504 31.700 -1.099 0.000 0.806 73 P HA -0.062 nan 4.420 nan 0.000 0.270 73 P C 0.597 178.002 177.300 0.174 0.000 1.227 73 P CA 0.194 63.349 63.100 0.092 0.000 0.788 73 P CB 0.315 32.056 31.700 0.069 0.000 0.926 74 A N 1.760 124.648 122.820 0.113 0.000 1.917 74 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 74 A C 2.197 179.834 177.584 0.088 0.000 1.182 74 A CA 2.540 54.634 52.037 0.096 0.000 0.633 74 A CB -1.954 17.081 19.000 0.059 0.000 0.819 74 A HN 0.642 nan 8.150 nan 0.000 0.448 75 S N -1.148 114.605 115.700 0.089 0.000 2.400 75 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 75 S C 1.904 176.556 174.600 0.086 0.000 1.025 75 S CA 1.536 59.779 58.200 0.071 0.000 0.993 75 S CB -0.920 62.319 63.200 0.065 0.000 0.808 75 S HN 0.797 nan 8.310 nan 0.000 0.478 76 Y N 2.577 122.886 120.300 0.015 0.000 2.114 76 Y HA -0.029 4.521 4.550 -0.000 0.000 0.284 76 Y C 1.870 177.778 175.900 0.014 0.000 1.143 76 Y CA 1.332 59.441 58.100 0.015 0.000 1.135 76 Y CB -0.688 37.782 38.460 0.017 0.000 0.980 76 Y HN 0.177 nan 8.280 nan 0.000 0.499 77 L N 0.124 121.147 121.223 -0.333 0.000 2.042 77 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 77 L C 2.352 179.063 176.870 -0.265 0.000 1.076 77 L CA 1.458 56.036 54.840 -0.437 0.000 0.749 77 L CB -0.953 41.053 42.059 -0.087 0.000 0.893 77 L HN 0.267 nan 8.230 nan 0.000 0.432 78 I N -0.213 120.281 120.570 -0.127 0.000 2.179 78 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 78 I C 2.562 178.627 176.117 -0.086 0.000 1.088 78 I CA 1.410 62.666 61.300 -0.074 0.000 1.357 78 I CB -0.569 37.417 38.000 -0.023 0.000 1.051 78 I HN 0.309 nan 8.210 nan 0.000 0.409 79 R N 1.147 121.591 120.500 -0.094 0.000 2.323 79 R HA -0.070 4.270 4.340 -0.000 0.000 0.198 79 R C 1.821 178.054 176.300 -0.112 0.000 0.988 79 R CA 0.549 56.606 56.100 -0.072 0.000 1.041 79 R CB -0.611 29.671 30.300 -0.029 0.000 0.926 79 R HN 0.336 nan 8.270 nan 0.000 0.476 80 K N 1.516 121.792 120.400 -0.207 0.000 2.365 80 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 80 K C 1.373 177.904 176.600 -0.116 0.000 1.045 80 K CA 1.143 57.305 56.287 -0.208 0.000 0.962 80 K CB 0.120 32.407 32.500 -0.355 0.000 0.759 80 K HN 0.248 nan 8.250 nan 0.000 0.469 81 A N 1.119 123.883 122.820 -0.092 0.000 1.884 81 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 81 A C 2.254 179.818 177.584 -0.034 0.000 1.265 81 A CA 0.922 52.926 52.037 -0.054 0.000 0.626 81 A CB -0.663 18.311 19.000 -0.042 0.000 0.943 81 A HN 0.343 nan 8.150 nan 0.000 0.466 82 A N -1.317 121.486 122.820 -0.028 0.000 2.209 82 A HA 0.373 4.693 4.320 -0.000 0.000 0.212 82 A C 1.780 179.357 177.584 -0.012 0.000 1.158 82 A CA 1.356 53.385 52.037 -0.014 0.000 0.742 82 A CB -1.132 17.864 19.000 -0.006 0.000 0.790 82 A HN 2.006 nan 8.150 nan 0.000 0.472 83 G N -1.458 107.330 108.800 -0.020 0.000 2.176 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 83 G C 0.207 175.105 174.900 -0.003 0.000 1.024 83 G CA 0.667 45.759 45.100 -0.013 0.000 0.755 83 G HN 0.431 nan 8.290 nan 0.000 0.507 84 L N -1.018 120.203 121.223 -0.003 0.000 2.970 84 L HA 0.736 5.076 4.340 -0.000 0.000 0.214 84 L C 1.420 178.300 176.870 0.017 0.000 1.317 84 L CA -0.140 54.706 54.840 0.010 0.000 1.187 84 L CB 0.347 42.414 42.059 0.014 0.000 2.155 84 L HN 0.282 nan 8.230 nan 0.000 0.554 85 E N -0.361 119.856 120.200 0.027 0.000 2.904 85 E HA 0.150 4.500 4.350 -0.000 0.000 0.162 85 E C -0.878 175.746 176.600 0.040 0.000 0.909 85 E CA -0.216 56.207 56.400 0.038 0.000 1.368 85 E CB 0.414 30.137 29.700 0.039 0.000 1.007 85 E HN 0.747 nan 8.360 nan 0.000 0.451 86 K N -0.847 119.574 120.400 0.036 0.000 2.007 86 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 86 K C -0.213 176.406 176.600 0.033 0.000 0.799 86 K CA -0.765 55.543 56.287 0.036 0.000 0.656 86 K CB 0.906 33.435 32.500 0.047 0.000 1.646 86 K HN 0.045 nan 8.250 nan 0.000 0.479 87 G N -0.555 108.265 108.800 0.034 0.000 2.684 87 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 87 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 87 G C -1.493 173.443 174.900 0.060 0.000 1.425 87 G CA -0.663 44.458 45.100 0.035 0.000 0.822 87 G HN 0.691 nan 8.290 nan 0.000 0.482 88 A N -0.374 122.485 122.820 0.065 0.000 2.498 88 A HA 0.382 4.702 4.320 -0.000 0.000 0.239 88 A C 1.039 178.694 177.584 0.120 0.000 1.068 88 A CA 0.302 52.402 52.037 0.105 0.000 0.766 88 A CB -0.001 19.040 19.000 0.070 0.000 1.003 88 A HN 0.818 nan 8.150 nan 0.000 0.497 89 H N 0.707 119.782 119.070 0.009 0.000 2.387 89 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 89 H C 0.000 175.333 175.328 0.008 0.000 1.090 89 H CA 2.026 58.079 56.048 0.008 0.000 1.332 89 H CB 0.084 29.851 29.762 0.007 0.000 1.386 89 H HN 0.624 nan 8.280 nan 0.000 0.516 90 K N 0.086 120.564 120.400 0.130 0.000 2.756 90 K HA 0.235 4.555 4.320 -0.000 0.000 0.218 90 K C -2.869 173.760 176.600 0.049 0.000 1.057 90 K CA -1.693 54.637 56.287 0.071 0.000 1.056 90 K CB 2.291 34.831 32.500 0.066 0.000 1.235 90 K HN -0.089 nan 8.250 nan 0.000 0.547 91 P HA -0.045 nan 4.420 nan 0.000 0.257 91 P C 0.319 177.633 177.300 0.022 0.000 1.269 91 P CA 0.677 63.794 63.100 0.028 0.000 1.122 91 P CB 0.597 32.311 31.700 0.022 0.000 1.285 92 G N 3.769 112.582 108.800 0.021 0.000 3.979 92 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.113 92 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.113 92 G C 1.143 176.051 174.900 0.014 0.000 1.904 92 G CA -0.302 44.807 45.100 0.016 0.000 0.982 92 G HN 0.380 nan 8.290 nan 0.000 0.300 93 R N 2.273 122.782 120.500 0.015 0.000 2.057 93 R HA 0.073 4.413 4.340 -0.000 0.000 0.229 93 R C 0.943 177.249 176.300 0.010 0.000 1.136 93 R CA 1.706 57.812 56.100 0.011 0.000 0.952 93 R CB -1.362 28.944 30.300 0.010 0.000 0.848 93 R HN 0.621 nan 8.270 nan 0.000 0.430 94 E N 1.379 121.588 120.200 0.015 0.000 2.318 94 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 94 E C -0.710 175.901 176.600 0.018 0.000 1.069 94 E CA -0.803 55.606 56.400 0.014 0.000 0.893 94 E CB 1.115 30.824 29.700 0.015 0.000 1.076 94 E HN 0.123 nan 8.360 nan 0.000 0.414 95 K N 2.126 122.535 120.400 0.015 0.000 2.762 95 K HA 0.090 4.410 4.320 -0.000 0.000 0.272 95 K C 0.170 176.779 176.600 0.015 0.000 1.093 95 K CA -0.329 55.968 56.287 0.017 0.000 1.048 95 K CB 1.430 33.937 32.500 0.013 0.000 1.304 95 K HN 0.572 nan 8.250 nan 0.000 0.511 96 V N 0.627 120.553 119.914 0.020 0.000 2.407 96 V HA 0.179 4.299 4.120 -0.000 0.000 0.248 96 V C 0.797 176.899 176.094 0.013 0.000 1.055 96 V CA 1.473 63.783 62.300 0.018 0.000 1.049 96 V CB -0.571 31.268 31.823 0.027 0.000 0.662 96 V HN 0.599 nan 8.190 nan 0.000 0.455 97 G N -0.882 107.926 108.800 0.014 0.000 2.695 97 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 97 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 97 G C -1.585 173.323 174.900 0.013 0.000 1.410 97 G CA -0.901 44.205 45.100 0.011 0.000 0.844 97 G HN 0.181 nan 8.290 nan 0.000 0.478 98 R N 0.801 121.310 120.500 0.014 0.000 2.500 98 R HA 0.375 4.715 4.340 -0.000 0.000 0.299 98 R C -0.202 176.112 176.300 0.023 0.000 1.038 98 R CA -0.450 55.661 56.100 0.018 0.000 0.903 98 R CB 0.869 31.178 30.300 0.014 0.000 1.177 98 R HN 0.719 nan 8.270 nan 0.000 0.455 99 I N -0.382 120.206 120.570 0.030 0.000 3.830 99 I HA 0.629 4.799 4.170 -0.000 0.000 0.272 99 I C 0.278 176.434 176.117 0.064 0.000 1.333 99 I CA -0.901 60.422 61.300 0.037 0.000 1.006 99 I CB 1.504 39.522 38.000 0.029 0.000 1.472 99 I HN 0.388 nan 8.210 nan 0.000 0.604 100 T N -1.457 113.143 114.554 0.076 0.000 2.823 100 T HA 0.218 4.568 4.350 -0.000 0.000 0.279 100 T C 0.368 175.177 174.700 0.182 0.000 0.998 100 T CA -0.668 61.513 62.100 0.134 0.000 0.994 100 T CB 1.436 70.365 68.868 0.101 0.000 0.960 100 T HN 0.917 nan 8.240 nan 0.000 0.448 101 W N 3.663 124.960 121.300 -0.005 0.000 2.961 101 W HA 0.086 4.746 4.660 -0.000 0.000 0.240 101 W C 0.849 177.366 176.519 -0.004 0.000 1.305 101 W CA 0.439 57.782 57.345 -0.004 0.000 1.465 101 W CB -0.525 28.933 29.460 -0.002 0.000 1.135 101 W HN 1.012 nan 8.180 nan 0.000 0.688 102 E N 0.697 120.792 120.200 -0.174 0.000 2.075 102 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 102 E C 1.872 178.366 176.600 -0.176 0.000 0.969 102 E CA 0.650 56.874 56.400 -0.294 0.000 0.815 102 E CB -0.363 29.265 29.700 -0.120 0.000 0.776 102 E HN 0.010 nan 8.360 nan 0.000 0.457 103 Q N 0.763 120.517 119.800 -0.078 0.000 2.170 103 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 103 Q C 2.410 178.372 176.000 -0.064 0.000 0.976 103 Q CA 0.949 56.716 55.803 -0.059 0.000 0.858 103 Q CB -0.282 28.439 28.738 -0.029 0.000 0.907 103 Q HN 0.242 nan 8.270 nan 0.000 0.433 104 V N 1.392 121.273 119.914 -0.054 0.000 2.380 104 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 104 V C 2.338 178.390 176.094 -0.070 0.000 1.063 104 V CA 1.488 63.763 62.300 -0.041 0.000 1.055 104 V CB -0.639 31.182 31.823 -0.002 0.000 0.657 104 V HN 0.274 nan 8.190 nan 0.000 0.455 105 L N 0.351 121.497 121.223 -0.129 0.000 2.005 105 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 105 L C 2.649 179.464 176.870 -0.092 0.000 1.072 105 L CA 2.211 56.966 54.840 -0.142 0.000 0.744 105 L CB -0.982 40.937 42.059 -0.232 0.000 0.895 105 L HN 0.491 nan 8.230 nan 0.000 0.433 106 E N 0.126 120.275 120.200 -0.085 0.000 2.274 106 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 106 E C 2.058 178.636 176.600 -0.036 0.000 0.996 106 E CA 0.997 57.362 56.400 -0.058 0.000 0.840 106 E CB -0.197 29.470 29.700 -0.055 0.000 0.772 106 E HN 0.389 nan 8.360 nan 0.000 0.491 107 I N 1.356 121.905 120.570 -0.035 0.000 2.852 107 I HA 0.026 4.196 4.170 -0.000 0.000 0.264 107 I C 2.216 178.332 176.117 -0.001 0.000 1.179 107 I CA 0.546 61.836 61.300 -0.016 0.000 1.480 107 I CB 0.087 38.069 38.000 -0.031 0.000 1.111 107 I HN 0.167 nan 8.210 nan 0.000 0.441 108 A N -0.279 122.532 122.820 -0.015 0.000 2.016 108 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 108 A C 2.249 179.829 177.584 -0.007 0.000 1.162 108 A CA 1.083 53.116 52.037 -0.007 0.000 0.662 108 A CB -0.401 18.588 19.000 -0.018 0.000 0.812 108 A HN 0.319 nan 8.150 nan 0.000 0.450 109 K N -0.352 120.038 120.400 -0.018 0.000 2.148 109 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 109 K C 1.930 178.529 176.600 -0.003 0.000 1.050 109 K CA 1.100 57.378 56.287 -0.016 0.000 0.942 109 K CB -0.065 32.420 32.500 -0.025 0.000 0.724 109 K HN 0.419 nan 8.250 nan 0.000 0.446 110 Q N 0.517 120.321 119.800 0.007 0.000 2.291 110 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 110 Q C 1.606 177.622 176.000 0.027 0.000 0.970 110 Q CA 1.139 56.956 55.803 0.022 0.000 0.876 110 Q CB 0.145 28.909 28.738 0.044 0.000 0.935 110 Q HN 0.243 nan 8.270 nan 0.000 0.455 111 K N -0.185 120.230 120.400 0.025 0.000 2.334 111 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 111 K C 1.869 178.477 176.600 0.012 0.000 1.045 111 K CA -0.038 56.265 56.287 0.027 0.000 1.004 111 K CB 0.211 32.732 32.500 0.034 0.000 0.837 111 K HN 0.023 nan 8.250 nan 0.000 0.510 112 M N 1.463 121.066 119.600 0.005 0.000 2.394 112 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 112 M C -1.376 174.921 176.300 -0.004 0.000 1.073 112 M CA 0.713 56.013 55.300 -0.001 0.000 1.111 112 M CB -0.092 32.505 32.600 -0.005 0.000 1.401 112 M HN -0.109 nan 8.290 nan 0.000 0.448 113 P HA -0.068 nan 4.420 nan 0.000 0.242 113 P C -0.402 176.891 177.300 -0.013 0.000 1.198 113 P CA 1.201 64.296 63.100 -0.010 0.000 0.756 113 P CB -0.001 31.694 31.700 -0.009 0.000 0.911 114 D N -1.762 118.633 120.400 -0.009 0.000 2.135 114 D HA 0.081 4.721 4.640 -0.000 0.000 0.318 114 D C 0.953 177.248 176.300 -0.008 0.000 1.109 114 D CA -0.265 53.728 54.000 -0.012 0.000 0.952 114 D CB 0.099 40.892 40.800 -0.012 0.000 1.816 114 D HN 0.091 nan 8.370 nan 0.000 0.528 115 L N 2.997 124.219 121.223 -0.002 0.000 2.503 115 L HA -0.037 4.303 4.340 -0.000 0.000 0.287 115 L C 1.664 178.533 176.870 -0.002 0.000 1.252 115 L CA 0.150 54.990 54.840 0.001 0.000 0.835 115 L CB 0.633 42.696 42.059 0.006 0.000 1.099 115 L HN 0.095 nan 8.230 nan 0.000 0.516 116 N N 0.152 118.851 118.700 -0.001 0.000 2.405 116 N HA -0.059 4.681 4.740 -0.000 0.000 0.175 116 N C 0.316 175.826 175.510 -0.000 0.000 1.051 116 N CA 0.083 53.132 53.050 -0.002 0.000 0.899 116 N CB -0.371 38.115 38.487 -0.001 0.000 1.000 116 N HN 0.522 nan 8.380 nan 0.000 0.451 117 T N 1.772 116.328 114.554 0.003 0.000 2.891 117 T HA -0.026 4.324 4.350 -0.000 0.000 0.296 117 T C 1.468 176.170 174.700 0.002 0.000 1.025 117 T CA 0.910 63.013 62.100 0.004 0.000 1.149 117 T CB 0.900 69.773 68.868 0.007 0.000 1.007 117 T HN 0.504 nan 8.240 nan 0.000 0.528 118 T N 1.459 116.014 114.554 0.002 0.000 2.612 118 T HA -0.086 4.264 4.350 -0.000 0.000 0.259 118 T C 0.705 175.405 174.700 -0.001 0.000 1.065 118 T CA 0.964 63.064 62.100 0.001 0.000 1.167 118 T CB -0.252 68.617 68.868 0.002 0.000 0.863 118 T HN 0.754 nan 8.240 nan 0.000 0.407 119 D N 0.736 121.137 120.400 0.002 0.000 2.268 119 D HA 0.271 4.911 4.640 -0.000 0.000 0.249 119 D C 0.741 177.040 176.300 -0.002 0.000 1.008 119 D CA -1.063 52.937 54.000 -0.000 0.000 0.939 119 D CB 1.551 42.353 40.800 0.003 0.000 1.170 119 D HN 0.158 nan 8.370 nan 0.000 0.468 120 L N 0.077 121.294 121.223 -0.010 0.000 2.478 120 L HA 0.043 4.383 4.340 -0.000 0.000 0.223 120 L C 1.938 178.800 176.870 -0.014 0.000 1.140 120 L CA 1.164 55.993 54.840 -0.018 0.000 0.842 120 L CB -0.476 41.562 42.059 -0.036 0.000 0.953 120 L HN 0.603 nan 8.230 nan 0.000 0.452 121 E N -0.738 119.463 120.200 0.001 0.000 2.107 121 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 121 E C 2.052 178.676 176.600 0.040 0.000 0.982 121 E CA 0.850 57.264 56.400 0.024 0.000 0.809 121 E CB 0.032 29.751 29.700 0.032 0.000 0.756 121 E HN 0.582 nan 8.360 nan 0.000 0.459 122 A N 0.616 123.453 122.820 0.028 0.000 2.067 122 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 122 A C 2.093 179.694 177.584 0.029 0.000 1.156 122 A CA 0.999 53.054 52.037 0.030 0.000 0.683 122 A CB -0.123 18.890 19.000 0.022 0.000 0.808 122 A HN 0.292 nan 8.150 nan 0.000 0.455 123 A N -0.696 122.135 122.820 0.019 0.000 2.238 123 A HA 0.506 4.826 4.320 -0.000 0.000 0.208 123 A C 1.968 179.564 177.584 0.020 0.000 1.177 123 A CA 1.068 53.114 52.037 0.016 0.000 0.804 123 A CB -0.508 18.494 19.000 0.004 0.000 0.823 123 A HN 0.729 nan 8.150 nan 0.000 0.482 124 A N 0.187 123.029 122.820 0.036 0.000 1.911 124 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 124 A C 2.113 179.755 177.584 0.096 0.000 1.189 124 A CA 1.016 53.092 52.037 0.065 0.000 0.639 124 A CB -0.214 18.850 19.000 0.107 0.000 0.839 124 A HN 0.401 nan 8.150 nan 0.000 0.449 125 R N -0.539 120.012 120.500 0.085 0.000 2.115 125 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 125 R C 2.102 178.434 176.300 0.053 0.000 1.100 125 R CA 1.468 57.611 56.100 0.073 0.000 0.980 125 R CB -0.462 29.873 30.300 0.059 0.000 0.875 125 R HN 0.566 nan 8.270 nan 0.000 0.445 126 M N -0.297 119.330 119.600 0.044 0.000 2.099 126 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 126 M C 1.558 177.880 176.300 0.036 0.000 1.067 126 M CA 1.397 56.718 55.300 0.035 0.000 1.124 126 M CB -0.168 32.449 32.600 0.028 0.000 1.353 126 M HN 0.034 nan 8.290 nan 0.000 0.410 127 I N 0.219 120.812 120.570 0.038 0.000 2.353 127 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 127 I C 2.675 178.819 176.117 0.045 0.000 1.119 127 I CA 1.209 62.531 61.300 0.036 0.000 1.417 127 I CB -1.765 36.251 38.000 0.028 0.000 1.078 127 I HN 0.199 nan 8.210 nan 0.000 0.421 128 A N 1.259 124.116 122.820 0.062 0.000 1.898 128 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 128 A C 2.500 180.114 177.584 0.051 0.000 1.181 128 A CA 1.725 53.806 52.037 0.072 0.000 0.620 128 A CB -1.278 17.784 19.000 0.104 0.000 0.819 128 A HN 0.407 nan 8.150 nan 0.000 0.442 129 G N -0.047 108.780 108.800 0.045 0.000 2.422 129 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 129 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 129 G C 1.964 176.882 174.900 0.030 0.000 1.140 129 G CA 1.742 46.862 45.100 0.034 0.000 0.775 129 G HN 0.819 nan 8.290 nan 0.000 0.545 130 S N 1.143 116.862 115.700 0.031 0.000 2.368 130 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 130 S C 2.594 177.210 174.600 0.027 0.000 1.029 130 S CA 1.386 59.603 58.200 0.029 0.000 0.988 130 S CB -0.464 62.755 63.200 0.031 0.000 0.838 130 S HN 0.536 nan 8.310 nan 0.000 0.462 131 A N 2.223 125.061 122.820 0.030 0.000 2.015 131 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 131 A C 2.328 179.928 177.584 0.027 0.000 1.163 131 A CA 0.967 53.021 52.037 0.028 0.000 0.646 131 A CB -0.523 18.496 19.000 0.031 0.000 0.806 131 A HN 0.590 nan 8.150 nan 0.000 0.448 132 R N 0.127 120.643 120.500 0.027 0.000 2.082 132 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 132 R C 0.918 177.230 176.300 0.020 0.000 1.140 132 R CA 1.535 57.649 56.100 0.023 0.000 0.920 132 R CB -0.606 29.707 30.300 0.022 0.000 0.828 132 R HN 0.351 nan 8.270 nan 0.000 0.430 133 S N 1.283 116.995 115.700 0.020 0.000 3.864 133 S HA 0.096 4.566 4.470 -0.000 0.000 0.202 133 S C 0.810 175.420 174.600 0.018 0.000 1.402 133 S CA 0.142 58.352 58.200 0.018 0.000 1.072 133 S CB -0.135 63.074 63.200 0.016 0.000 1.383 133 S HN 0.396 nan 8.310 nan 0.000 0.458 134 M N -1.728 117.884 119.600 0.020 0.000 2.309 134 M HA 0.342 4.822 4.480 -0.000 0.000 0.438 134 M C 0.423 176.738 176.300 0.025 0.000 1.004 134 M CA 0.171 55.484 55.300 0.021 0.000 1.024 134 M CB 0.153 32.766 32.600 0.021 0.000 2.095 134 M HN 0.262 nan 8.290 nan 0.000 0.701 135 G N 1.659 110.474 108.800 0.026 0.000 2.356 135 G HA2 0.032 3.992 3.960 -0.000 0.000 0.233 135 G HA3 0.032 3.992 3.960 -0.000 0.000 0.233 135 G C -0.691 174.224 174.900 0.025 0.000 1.105 135 G CA 0.073 45.190 45.100 0.028 0.000 0.861 135 G HN 1.319 nan 8.290 nan 0.000 0.493 136 V N -1.091 118.837 119.914 0.022 0.000 2.809 136 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 136 V C -0.341 175.766 176.094 0.023 0.000 1.305 136 V CA -0.278 62.035 62.300 0.021 0.000 0.939 136 V CB 1.599 33.434 31.823 0.020 0.000 1.081 136 V HN 0.483 nan 8.190 nan 0.000 0.439 137 E N 3.355 123.567 120.200 0.021 0.000 2.601 137 E HA 0.869 5.219 4.350 -0.000 0.000 0.250 137 E C -0.435 176.183 176.600 0.030 0.000 1.099 137 E CA -0.117 56.295 56.400 0.022 0.000 0.968 137 E CB 2.118 31.825 29.700 0.011 0.000 1.290 137 E HN 0.947 nan 8.360 nan 0.000 0.505 138 V N -2.983 116.949 119.914 0.030 0.000 3.069 138 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 138 V C -1.110 174.997 176.094 0.022 0.000 1.369 138 V CA -0.961 61.370 62.300 0.051 0.000 1.047 138 V CB 1.482 33.367 31.823 0.104 0.000 1.098 138 V HN 0.491 nan 8.190 nan 0.000 0.473 139 V N -2.440 117.498 119.914 0.039 0.000 2.891 139 V HA 1.037 5.157 4.120 -0.000 0.000 0.304 139 V C -0.069 175.973 176.094 -0.087 0.000 1.171 139 V CA 0.298 62.582 62.300 -0.028 0.000 0.943 139 V CB 0.790 32.616 31.823 0.005 0.000 1.037 139 V HN 1.775 nan 8.190 nan 0.000 0.427 140 G N 0.745 109.343 108.800 -0.337 0.000 2.725 140 G HA2 0.934 4.894 3.960 -0.000 0.000 0.288 140 G HA3 0.934 4.894 3.960 -0.000 0.000 0.288 140 G C -0.108 174.565 174.900 -0.378 0.000 1.399 140 G CA 0.015 44.659 45.100 -0.759 0.000 0.859 140 G HN 1.514 nan 8.290 nan 0.000 0.479 141 A N -0.752 121.912 122.820 -0.260 0.000 1.704 141 A HA 0.490 4.810 4.320 -0.000 0.000 0.211 141 A C -0.281 177.278 177.584 -0.043 0.000 1.792 141 A CA 0.981 52.970 52.037 -0.081 0.000 1.264 141 A CB -0.747 18.274 19.000 0.036 0.000 1.235 141 A HN 0.482 nan 8.150 nan 0.000 0.440 142 P HA 0.172 nan 4.420 nan 0.000 0.212 142 P C 0.610 177.930 177.300 0.034 0.000 1.180 142 P CA 1.333 64.499 63.100 0.111 0.000 0.902 142 P CB 0.008 31.866 31.700 0.264 0.000 0.778 143 E N -2.012 118.202 120.200 0.023 0.000 3.304 143 E HA -0.271 4.079 4.350 -0.000 0.000 0.365 143 E C 1.226 177.852 176.600 0.044 0.000 1.512 143 E CA 1.535 57.909 56.400 -0.043 0.000 1.642 143 E CB -1.691 27.895 29.700 -0.190 0.000 1.738 143 E HN 0.031 nan 8.360 nan 0.000 0.483 144 V N 0.497 120.412 119.914 0.002 0.000 2.346 144 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 144 V C 1.897 178.004 176.094 0.021 0.000 1.037 144 V CA 3.054 65.364 62.300 0.016 0.000 1.029 144 V CB -0.275 31.548 31.823 -0.001 0.000 0.663 144 V HN 0.708 nan 8.190 nan 0.000 0.454 145 K N -0.923 119.484 120.400 0.011 0.000 8.366 145 K HA -0.296 4.024 4.320 -0.000 0.000 0.372 145 K C 0.579 177.183 176.600 0.007 0.000 0.837 145 K CA 1.677 57.971 56.287 0.013 0.000 1.334 145 K CB -1.916 30.598 32.500 0.023 0.000 0.741 145 K HN 0.649 nan 8.250 nan 0.000 0.960 146 D N -0.796 119.610 120.400 0.010 0.000 4.121 146 D HA -0.169 4.471 4.640 -0.000 0.000 0.291 146 D C -0.309 175.993 176.300 0.005 0.000 2.247 146 D CA 2.029 56.033 54.000 0.007 0.000 1.125 146 D CB -0.901 39.902 40.800 0.005 0.000 1.032 146 D HN 0.877 nan 8.370 nan 0.000 1.224 147 A N 0.000 122.822 122.820 0.003 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.038 52.037 0.002 0.000 0.836 147 A CB 0.000 19.001 19.000 0.002 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486