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 1f3z_1_A DATA FIRST_RESID 19 DATA SEQUENCE TIEIIAPLSG EIVNIEDVPD VVFAEKIVGD GIAIKPTGNK MVAPVDGTIG DATA SEQUENCE KIFETNHAFS IESDSGVELF VHFGIDTVEL KGEGFKRIAE EGQRVKVGDT DATA SEQUENCE VIEFDLPLLE EKAKSTLTPV VISNMDEIKE LIKLSGSVTV GETPVIRIKK 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.706 174.700 0.010 0.000 1.109 19 T CA 0.000 62.105 62.100 0.009 0.000 1.349 19 T CB 0.000 68.873 68.868 0.008 0.000 0.612 20 I N 3.234 123.811 120.570 0.011 0.000 2.577 20 I HA 0.550 4.720 4.170 -0.001 0.000 0.305 20 I C 0.485 176.610 176.117 0.013 0.000 0.986 20 I CA -0.661 60.647 61.300 0.013 0.000 1.189 20 I CB 1.667 39.676 38.000 0.016 0.000 1.355 20 I HN 0.516 nan 8.210 nan 0.000 0.476 21 E N 4.932 125.141 120.200 0.015 0.000 2.145 21 E HA 0.474 4.823 4.350 -0.001 0.000 0.262 21 E C -1.242 175.368 176.600 0.018 0.000 0.883 21 E CA -0.602 55.807 56.400 0.015 0.000 0.748 21 E CB 1.216 30.924 29.700 0.014 0.000 1.140 21 E HN 0.407 nan 8.360 nan 0.000 0.417 22 I N 5.712 126.292 120.570 0.017 0.000 2.315 22 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 22 I C -0.187 175.942 176.117 0.020 0.000 1.006 22 I CA -0.223 61.089 61.300 0.020 0.000 1.265 22 I CB 0.848 38.858 38.000 0.016 0.000 1.387 22 I HN 0.418 nan 8.210 nan 0.000 0.475 23 I N 5.728 126.314 120.570 0.027 0.000 2.428 23 I HA 0.430 4.600 4.170 -0.001 0.000 0.296 23 I C 0.745 176.884 176.117 0.036 0.000 0.985 23 I CA -0.668 60.649 61.300 0.028 0.000 1.260 23 I CB 1.344 39.362 38.000 0.029 0.000 1.389 23 I HN 0.592 nan 8.210 nan 0.000 0.484 24 A N 7.469 130.310 122.820 0.033 0.000 2.580 24 A HA 0.121 4.441 4.320 -0.001 0.000 0.244 24 A C -1.737 175.887 177.584 0.067 0.000 1.045 24 A CA -0.414 51.647 52.037 0.041 0.000 0.761 24 A CB -0.472 18.550 19.000 0.037 0.000 0.962 24 A HN 0.603 nan 8.150 nan 0.000 0.512 25 P HA 0.148 nan 4.420 nan 0.000 0.234 25 P C 0.109 177.508 177.300 0.165 0.000 1.175 25 P CA 0.693 63.878 63.100 0.143 0.000 0.801 25 P CB -0.114 31.688 31.700 0.170 0.000 0.891 26 L N -5.476 115.832 121.223 0.142 0.000 2.568 26 L HA 0.679 5.019 4.340 -0.001 0.000 0.257 26 L C -0.847 176.101 176.870 0.130 0.000 1.024 26 L CA -1.042 53.908 54.840 0.183 0.000 0.854 26 L CB 1.714 43.966 42.059 0.322 0.000 1.460 26 L HN -0.487 nan 8.230 nan 0.000 0.409 27 S N -0.440 115.343 115.700 0.139 0.000 2.632 27 S HA 0.939 5.408 4.470 -0.001 0.000 0.271 27 S C 0.208 174.863 174.600 0.093 0.000 1.260 27 S CA 0.481 58.736 58.200 0.093 0.000 1.010 27 S CB 1.312 64.554 63.200 0.071 0.000 0.965 27 S HN 1.282 nan 8.310 nan 0.000 0.534 28 G N 1.532 110.366 108.800 0.056 0.000 2.302 28 G HA2 0.178 4.137 3.960 -0.001 0.000 0.264 28 G HA3 0.178 4.137 3.960 -0.001 0.000 0.264 28 G C -1.943 172.968 174.900 0.018 0.000 1.335 28 G CA -0.882 44.242 45.100 0.040 0.000 0.982 28 G HN 0.549 nan 8.290 nan 0.000 0.473 29 E N -0.327 119.876 120.200 0.004 0.000 2.179 29 E HA 0.609 4.959 4.350 -0.001 0.000 0.275 29 E C 0.105 176.694 176.600 -0.018 0.000 0.945 29 E CA -0.612 55.785 56.400 -0.005 0.000 0.792 29 E CB 1.906 31.602 29.700 -0.007 0.000 1.125 29 E HN 0.452 nan 8.360 nan 0.000 0.397 30 I N 3.822 124.382 120.570 -0.017 0.000 2.517 30 I HA 0.066 4.235 4.170 -0.001 0.000 0.285 30 I C -0.293 175.807 176.117 -0.029 0.000 1.106 30 I CA -0.055 61.230 61.300 -0.025 0.000 1.402 30 I CB 0.219 38.209 38.000 -0.017 0.000 1.399 30 I HN 0.207 nan 8.210 nan 0.000 0.535 31 V N 6.343 126.232 119.914 -0.042 0.000 3.177 31 V HA 0.337 4.456 4.120 -0.001 0.000 0.319 31 V C 0.129 176.200 176.094 -0.037 0.000 1.125 31 V CA -1.067 61.209 62.300 -0.040 0.000 1.029 31 V CB 2.017 33.808 31.823 -0.054 0.000 1.119 31 V HN 0.604 nan 8.190 nan 0.000 0.452 32 N N 0.911 119.594 118.700 -0.029 0.000 2.444 32 N HA 0.235 4.975 4.740 -0.001 0.000 0.271 32 N C 0.858 176.356 175.510 -0.019 0.000 1.069 32 N CA -0.253 52.785 53.050 -0.020 0.000 0.965 32 N CB 1.416 39.897 38.487 -0.011 0.000 1.092 32 N HN 0.675 nan 8.380 nan 0.000 0.476 33 I N 3.232 123.794 120.570 -0.013 0.000 2.181 33 I HA -0.328 3.841 4.170 -0.001 0.000 0.247 33 I C 1.510 177.640 176.117 0.022 0.000 1.081 33 I CA 1.731 63.031 61.300 0.001 0.000 1.340 33 I CB 0.024 38.037 38.000 0.023 0.000 1.036 33 I HN 0.550 nan 8.210 nan 0.000 0.417 34 E N 0.448 120.658 120.200 0.016 0.000 2.130 34 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 34 E C 1.345 177.953 176.600 0.013 0.000 0.998 34 E CA 1.626 58.036 56.400 0.017 0.000 0.806 34 E CB -0.426 29.280 29.700 0.009 0.000 0.738 34 E HN 0.608 nan 8.360 nan 0.000 0.459 35 D N 0.243 120.644 120.400 0.002 0.000 2.319 35 D HA 0.001 4.640 4.640 -0.001 0.000 0.230 35 D C -0.311 175.987 176.300 -0.004 0.000 1.094 35 D CA 0.097 54.095 54.000 -0.003 0.000 0.856 35 D CB 0.203 40.997 40.800 -0.010 0.000 0.915 35 D HN 0.000 nan 8.370 nan 0.000 0.517 36 V N 3.343 123.262 119.914 0.008 0.000 2.405 36 V HA 0.072 4.191 4.120 -0.001 0.000 0.264 36 V C -1.656 174.469 176.094 0.051 0.000 1.048 36 V CA -1.171 61.138 62.300 0.015 0.000 0.966 36 V CB 0.887 32.725 31.823 0.024 0.000 1.015 36 V HN -0.061 nan 8.190 nan 0.000 0.477 37 P HA 0.020 nan 4.420 nan 0.000 0.297 37 P C -0.291 177.047 177.300 0.063 0.000 1.544 37 P CA 0.734 63.857 63.100 0.037 0.000 0.798 37 P CB -0.176 31.537 31.700 0.023 0.000 1.757 38 D N -0.327 120.129 120.400 0.093 0.000 2.419 38 D HA 0.009 4.649 4.640 -0.001 0.000 0.219 38 D C 1.033 177.359 176.300 0.043 0.000 1.349 38 D CA -0.502 53.552 54.000 0.090 0.000 0.964 38 D CB 1.247 42.156 40.800 0.183 0.000 1.463 38 D HN -0.214 nan 8.370 nan 0.000 0.573 39 V N 2.113 122.018 119.914 -0.015 0.000 2.660 39 V HA -0.163 3.957 4.120 -0.001 0.000 0.257 39 V C 2.290 178.319 176.094 -0.108 0.000 1.088 39 V CA 1.420 63.696 62.300 -0.041 0.000 1.106 39 V CB -1.011 30.790 31.823 -0.036 0.000 0.686 39 V HN 0.459 nan 8.190 nan 0.000 0.481 40 V N -0.518 119.251 119.914 -0.242 0.000 2.515 40 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 40 V C 2.120 177.931 176.094 -0.471 0.000 1.058 40 V CA 2.012 64.067 62.300 -0.408 0.000 1.064 40 V CB -0.297 31.191 31.823 -0.559 0.000 0.675 40 V HN 0.464 nan 8.190 nan 0.000 0.461 41 F N 0.521 120.452 119.950 -0.032 0.000 2.222 41 F HA 0.305 4.831 4.527 -0.000 0.000 0.285 41 F C 2.503 178.286 175.800 -0.028 0.000 1.068 41 F CA 1.067 59.046 58.000 -0.034 0.000 1.265 41 F CB -1.539 37.424 39.000 -0.062 0.000 1.087 41 F HN 0.121 nan 8.300 nan 0.000 0.511 42 A N -0.124 122.787 122.820 0.152 0.000 1.986 42 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 42 A C 1.890 179.495 177.584 0.034 0.000 1.171 42 A CA 1.848 53.930 52.037 0.075 0.000 0.640 42 A CB -0.702 18.330 19.000 0.053 0.000 0.811 42 A HN 0.442 nan 8.150 nan 0.000 0.451 43 E N -0.851 119.352 120.200 0.006 0.000 2.479 43 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 43 E C -0.359 176.236 176.600 -0.008 0.000 1.049 43 E CA 0.158 56.553 56.400 -0.008 0.000 0.870 43 E CB 0.048 29.732 29.700 -0.026 0.000 0.944 43 E HN 0.634 nan 8.360 nan 0.000 0.492 44 K N 0.112 120.517 120.400 0.009 0.000 3.160 44 K HA -0.203 4.117 4.320 -0.001 0.000 0.280 44 K C 1.050 177.643 176.600 -0.012 0.000 1.154 44 K CA 0.393 56.690 56.287 0.016 0.000 0.822 44 K CB -1.368 31.145 32.500 0.021 0.000 1.239 44 K HN 0.164 nan 8.250 nan 0.000 0.489 45 I N 0.110 120.649 120.570 -0.050 0.000 2.127 45 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 45 I C 2.354 178.433 176.117 -0.064 0.000 1.075 45 I CA 2.026 63.285 61.300 -0.069 0.000 1.334 45 I CB -0.998 36.937 38.000 -0.108 0.000 1.040 45 I HN 0.138 nan 8.210 nan 0.000 0.405 46 V N -0.044 119.822 119.914 -0.080 0.000 2.407 46 V HA 0.116 4.236 4.120 -0.001 0.000 0.248 46 V C 1.216 177.316 176.094 0.010 0.000 1.055 46 V CA 1.329 63.600 62.300 -0.048 0.000 1.049 46 V CB -1.497 30.314 31.823 -0.020 0.000 0.662 46 V HN 0.652 nan 8.190 nan 0.000 0.455 47 G N -0.985 107.840 108.800 0.042 0.000 2.351 47 G HA2 0.289 4.249 3.960 -0.001 0.000 0.279 47 G HA3 0.289 4.249 3.960 -0.001 0.000 0.279 47 G C -2.289 172.648 174.900 0.062 0.000 1.297 47 G CA -0.071 45.056 45.100 0.045 0.000 0.886 47 G HN 0.134 nan 8.290 nan 0.000 0.493 48 D N -0.828 119.601 120.400 0.050 0.000 2.350 48 D HA 0.806 5.445 4.640 -0.001 0.000 0.238 48 D C 0.573 176.896 176.300 0.039 0.000 0.989 48 D CA 0.934 54.960 54.000 0.044 0.000 0.921 48 D CB 1.789 42.605 40.800 0.026 0.000 1.297 48 D HN 1.347 nan 8.370 nan 0.000 0.490 49 G N 0.109 108.925 108.800 0.027 0.000 2.452 49 G HA2 0.404 4.364 3.960 -0.001 0.000 0.224 49 G HA3 0.404 4.364 3.960 -0.001 0.000 0.224 49 G C -1.345 173.551 174.900 -0.007 0.000 1.208 49 G CA -0.023 45.081 45.100 0.007 0.000 0.946 49 G HN 0.614 nan 8.290 nan 0.000 0.481 50 I N -1.929 118.623 120.570 -0.030 0.000 3.445 50 I HA 1.018 5.188 4.170 -0.001 0.000 0.303 50 I C 0.091 176.159 176.117 -0.082 0.000 1.129 50 I CA -1.246 60.029 61.300 -0.042 0.000 0.989 50 I CB 1.669 39.648 38.000 -0.034 0.000 1.314 50 I HN 1.374 nan 8.210 nan 0.000 0.488 51 A N 1.401 124.167 122.820 -0.091 0.000 2.469 51 A HA 0.928 5.248 4.320 -0.001 0.000 0.299 51 A C -1.023 176.493 177.584 -0.113 0.000 1.098 51 A CA -0.645 51.309 52.037 -0.139 0.000 0.737 51 A CB 1.207 20.113 19.000 -0.157 0.000 1.312 51 A HN 0.679 nan 8.150 nan 0.000 0.414 52 I N 0.727 121.213 120.570 -0.139 0.000 2.498 52 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 52 I C -0.304 175.738 176.117 -0.126 0.000 1.032 52 I CA -0.744 60.496 61.300 -0.101 0.000 1.073 52 I CB 2.345 40.306 38.000 -0.065 0.000 1.251 52 I HN 0.735 nan 8.210 nan 0.000 0.426 53 K N 8.619 128.971 120.400 -0.080 0.000 2.244 53 K HA 0.385 4.705 4.320 -0.001 0.000 0.263 53 K C -2.493 174.094 176.600 -0.022 0.000 1.103 53 K CA -1.520 54.724 56.287 -0.072 0.000 0.966 53 K CB 0.555 33.024 32.500 -0.051 0.000 1.429 53 K HN 0.118 nan 8.250 nan 0.000 0.434 54 P HA -0.011 nan 4.420 nan 0.000 0.265 54 P C -0.314 177.070 177.300 0.141 0.000 1.187 54 P CA -0.066 63.096 63.100 0.104 0.000 0.766 54 P CB 1.314 33.115 31.700 0.168 0.000 0.820 55 T N 0.329 114.988 114.554 0.175 0.000 3.080 55 T HA 0.301 4.650 4.350 -0.001 0.000 0.280 55 T C 0.724 175.505 174.700 0.135 0.000 0.926 55 T CA 0.413 62.592 62.100 0.131 0.000 0.883 55 T CB 0.179 69.096 68.868 0.081 0.000 1.194 55 T HN 0.525 nan 8.240 nan 0.000 0.541 56 G N 1.768 110.682 108.800 0.190 0.000 3.019 56 G HA2 0.414 4.374 3.960 -0.001 0.000 0.152 56 G HA3 0.414 4.374 3.960 -0.001 0.000 0.152 56 G C 0.171 175.017 174.900 -0.091 0.000 1.320 56 G CA -0.053 45.086 45.100 0.064 0.000 1.013 56 G HN 0.450 nan 8.290 nan 0.000 0.593 57 N N -1.761 116.692 118.700 -0.411 0.000 2.142 57 N HA 0.202 4.942 4.740 -0.001 0.000 0.233 57 N C -0.255 174.527 175.510 -1.213 0.000 1.335 57 N CA -0.373 52.144 53.050 -0.889 0.000 0.837 57 N CB 0.634 38.867 38.487 -0.423 0.000 1.238 57 N HN 0.562 nan 8.380 nan 0.000 0.501 58 K N 0.067 119.945 120.400 -0.871 0.000 2.575 58 K HA 0.379 4.699 4.320 -0.001 0.000 0.279 58 K C -1.810 174.871 176.600 0.135 0.000 0.969 58 K CA -0.850 55.222 56.287 -0.359 0.000 0.868 58 K CB 1.510 33.891 32.500 -0.198 0.000 1.457 58 K HN -0.076 nan 8.250 nan 0.000 0.426 59 M N 2.445 122.187 119.600 0.237 0.000 2.167 59 M HA 0.359 4.838 4.480 -0.001 0.000 0.333 59 M C -1.060 175.312 176.300 0.119 0.000 1.030 59 M CA -1.001 54.477 55.300 0.297 0.000 0.963 59 M CB 2.061 34.920 32.600 0.431 0.000 1.589 59 M HN 0.454 nan 8.290 nan 0.000 0.431 60 V N 1.972 121.966 119.914 0.133 0.000 3.096 60 V HA 0.691 4.810 4.120 -0.001 0.000 0.319 60 V C -0.194 175.970 176.094 0.117 0.000 1.103 60 V CA -0.861 61.475 62.300 0.060 0.000 1.016 60 V CB 2.240 34.092 31.823 0.048 0.000 1.090 60 V HN 0.890 nan 8.190 nan 0.000 0.449 61 A N 3.732 126.590 122.820 0.065 0.000 2.444 61 A HA 0.453 4.772 4.320 -0.001 0.000 0.273 61 A C -1.582 176.071 177.584 0.115 0.000 1.136 61 A CA -0.949 51.159 52.037 0.120 0.000 0.799 61 A CB 0.029 19.066 19.000 0.063 0.000 1.081 61 A HN 0.665 nan 8.150 nan 0.000 0.509 62 P HA 0.008 nan 4.420 nan 0.000 0.229 62 P C 0.251 177.593 177.300 0.069 0.000 1.160 62 P CA 1.250 64.406 63.100 0.092 0.000 0.777 62 P CB -0.308 31.441 31.700 0.081 0.000 0.814 63 V N -4.771 115.189 119.914 0.077 0.000 3.182 63 V HA 0.560 4.680 4.120 -0.001 0.000 0.308 63 V C -1.102 175.025 176.094 0.056 0.000 1.240 63 V CA -1.214 61.121 62.300 0.058 0.000 1.063 63 V CB 1.774 33.630 31.823 0.056 0.000 1.076 63 V HN -0.312 nan 8.190 nan 0.000 0.446 64 D N 0.704 121.130 120.400 0.043 0.000 2.198 64 D HA 0.713 5.353 4.640 -0.001 0.000 0.245 64 D C 0.354 176.679 176.300 0.041 0.000 1.079 64 D CA 1.059 55.082 54.000 0.037 0.000 0.854 64 D CB 1.693 42.510 40.800 0.027 0.000 1.148 64 D HN 1.246 nan 8.370 nan 0.000 0.456 65 G N 1.379 110.205 108.800 0.042 0.000 2.564 65 G HA2 0.167 4.127 3.960 -0.001 0.000 0.139 65 G HA3 0.167 4.127 3.960 -0.001 0.000 0.139 65 G C -1.331 173.597 174.900 0.048 0.000 1.147 65 G CA -0.495 44.632 45.100 0.045 0.000 1.031 65 G HN 0.380 nan 8.290 nan 0.000 0.482 66 T N 0.988 115.577 114.554 0.058 0.000 2.881 66 T HA 0.561 4.910 4.350 -0.001 0.000 0.290 66 T C -0.304 174.447 174.700 0.085 0.000 1.000 66 T CA -0.370 61.766 62.100 0.059 0.000 0.978 66 T CB 1.929 70.826 68.868 0.049 0.000 0.997 66 T HN 0.517 nan 8.240 nan 0.000 0.443 67 I N 2.701 123.320 120.570 0.082 0.000 2.880 67 I HA 0.245 4.414 4.170 -0.001 0.000 0.296 67 I C 1.451 177.638 176.117 0.116 0.000 1.220 67 I CA 0.516 61.886 61.300 0.117 0.000 1.435 67 I CB 0.371 38.412 38.000 0.068 0.000 1.339 67 I HN 0.951 nan 8.210 nan 0.000 0.583 68 G N 4.878 113.771 108.800 0.155 0.000 2.865 68 G HA2 0.169 4.129 3.960 -0.001 0.000 0.204 68 G HA3 0.169 4.129 3.960 -0.001 0.000 0.204 68 G C 0.209 175.194 174.900 0.143 0.000 1.140 68 G CA 0.129 45.306 45.100 0.128 0.000 0.842 68 G HN 0.509 nan 8.290 nan 0.000 0.631 69 K N -0.379 120.144 120.400 0.205 0.000 2.508 69 K HA 0.655 4.975 4.320 -0.001 0.000 0.260 69 K C -1.772 175.013 176.600 0.309 0.000 0.949 69 K CA -0.718 55.709 56.287 0.233 0.000 0.834 69 K CB 1.973 34.628 32.500 0.259 0.000 1.365 69 K HN 0.037 nan 8.250 nan 0.000 0.437 70 I N 4.315 125.057 120.570 0.287 0.000 2.476 70 I HA 0.282 4.451 4.170 -0.001 0.000 0.281 70 I C -0.628 175.702 176.117 0.354 0.000 1.040 70 I CA -0.901 60.572 61.300 0.288 0.000 1.094 70 I CB 0.791 38.881 38.000 0.150 0.000 1.219 70 I HN 0.514 nan 8.210 nan 0.000 0.450 71 F N 3.607 123.565 119.950 0.014 0.000 2.642 71 F HA -0.014 4.513 4.527 -0.001 0.000 0.371 71 F C 2.015 177.811 175.800 -0.007 0.000 1.120 71 F CA 0.964 58.954 58.000 -0.018 0.000 1.331 71 F CB 0.129 39.044 39.000 -0.140 0.000 1.044 71 F HN 0.740 nan 8.300 nan 0.000 0.594 72 E N 1.380 121.656 120.200 0.127 0.000 2.068 72 E HA -0.283 4.067 4.350 -0.001 0.000 0.207 72 E C 1.844 178.517 176.600 0.122 0.000 1.032 72 E CA 2.483 58.937 56.400 0.090 0.000 0.839 72 E CB -1.558 28.170 29.700 0.046 0.000 0.758 72 E HN 0.687 nan 8.360 nan 0.000 0.457 73 T N -0.103 114.554 114.554 0.173 0.000 2.918 73 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 73 T C 0.906 175.662 174.700 0.094 0.000 1.104 73 T CA 0.897 63.111 62.100 0.189 0.000 1.114 73 T CB -0.267 68.795 68.868 0.324 0.000 0.855 73 T HN 0.558 nan 8.240 nan 0.000 0.518 74 N N 0.674 119.394 118.700 0.035 0.000 2.878 74 N HA -0.179 4.561 4.740 -0.001 0.000 0.247 74 N C 0.605 175.850 175.510 -0.440 0.000 1.021 74 N CA 1.348 54.348 53.050 -0.083 0.000 0.873 74 N CB -1.565 36.956 38.487 0.057 0.000 1.128 74 N HN 0.861 nan 8.380 nan 0.000 0.571 75 H N -1.279 117.366 119.070 -0.709 0.000 2.539 75 H HA 0.647 5.203 4.556 -0.001 0.000 0.269 75 H C 0.514 175.487 175.328 -0.592 0.000 0.980 75 H CA 0.766 56.168 56.048 -1.077 0.000 1.152 75 H CB 0.468 29.563 29.762 -1.111 0.000 1.407 75 H HN 0.332 nan 8.280 nan 0.000 0.564 76 A N 0.720 123.005 122.820 -0.892 0.000 2.594 76 A HA 0.580 4.899 4.320 -0.001 0.000 0.295 76 A C -1.627 175.699 177.584 -0.430 0.000 1.071 76 A CA -0.660 50.839 52.037 -0.898 0.000 0.685 76 A CB 1.597 19.638 19.000 -1.599 0.000 1.285 76 A HN 0.365 nan 8.150 nan 0.000 0.405 77 F N -0.964 118.732 119.950 -0.423 0.000 2.713 77 F HA 0.852 5.378 4.527 -0.001 0.000 0.311 77 F C -0.564 175.269 175.800 0.056 0.000 1.141 77 F CA -0.692 57.239 58.000 -0.114 0.000 0.939 77 F CB 1.052 40.014 39.000 -0.062 0.000 1.325 77 F HN 0.449 nan 8.300 nan 0.000 0.453 78 S N 1.950 117.811 115.700 0.270 0.000 2.578 78 S HA 0.841 5.311 4.470 -0.001 0.000 0.301 78 S C -1.282 173.474 174.600 0.259 0.000 1.091 78 S CA -0.764 57.562 58.200 0.210 0.000 1.032 78 S CB 1.479 64.806 63.200 0.211 0.000 1.064 78 S HN 0.743 nan 8.310 nan 0.000 0.508 79 I N 2.098 122.769 120.570 0.167 0.000 2.775 79 I HA 0.355 4.524 4.170 -0.001 0.000 0.295 79 I C -1.765 174.416 176.117 0.106 0.000 1.287 79 I CA -0.436 60.965 61.300 0.169 0.000 1.029 79 I CB 1.894 40.037 38.000 0.238 0.000 1.282 79 I HN 0.756 nan 8.210 nan 0.000 0.426 80 E N 5.894 126.149 120.200 0.092 0.000 2.255 80 E HA 0.391 4.740 4.350 -0.001 0.000 0.256 80 E C -1.101 175.533 176.600 0.057 0.000 0.887 80 E CA -0.586 55.853 56.400 0.065 0.000 0.782 80 E CB 1.776 31.507 29.700 0.052 0.000 1.214 80 E HN 0.563 nan 8.360 nan 0.000 0.417 81 S N 3.144 118.875 115.700 0.051 0.000 2.596 81 S HA 0.036 4.506 4.470 -0.001 0.000 0.260 81 S C 0.527 175.148 174.600 0.035 0.000 1.336 81 S CA -0.144 58.082 58.200 0.044 0.000 0.993 81 S CB 0.828 64.052 63.200 0.039 0.000 0.923 81 S HN 0.534 nan 8.310 nan 0.000 0.567 82 D N 0.849 121.267 120.400 0.030 0.000 2.264 82 D HA -0.036 4.604 4.640 -0.001 0.000 0.208 82 D C 2.009 178.322 176.300 0.021 0.000 0.966 82 D CA 1.496 55.511 54.000 0.025 0.000 0.864 82 D CB -0.511 40.302 40.800 0.022 0.000 0.933 82 D HN 0.678 nan 8.370 nan 0.000 0.499 83 S N -0.923 114.790 115.700 0.022 0.000 2.496 83 S HA 0.234 4.704 4.470 -0.001 0.000 0.224 83 S C 1.743 176.355 174.600 0.018 0.000 0.996 83 S CA 0.460 58.671 58.200 0.019 0.000 0.927 83 S CB 0.398 63.610 63.200 0.019 0.000 0.774 83 S HN 0.318 nan 8.310 nan 0.000 0.524 84 G N 0.407 109.220 108.800 0.021 0.000 2.135 84 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.183 84 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.183 84 G C -0.211 174.702 174.900 0.022 0.000 1.004 84 G CA -0.222 44.890 45.100 0.020 0.000 0.677 84 G HN 0.522 nan 8.290 nan 0.000 0.512 85 V N 0.394 120.324 119.914 0.026 0.000 2.427 85 V HA 0.567 4.687 4.120 -0.001 0.000 0.286 85 V C 0.259 176.374 176.094 0.035 0.000 1.034 85 V CA -0.591 61.726 62.300 0.028 0.000 0.893 85 V CB 1.766 33.605 31.823 0.027 0.000 0.982 85 V HN 0.350 nan 8.190 nan 0.000 0.452 86 E N 4.373 124.593 120.200 0.033 0.000 2.129 86 E HA 0.561 4.910 4.350 -0.001 0.000 0.268 86 E C -1.287 175.342 176.600 0.048 0.000 0.900 86 E CA -0.470 55.955 56.400 0.041 0.000 0.755 86 E CB 1.774 31.493 29.700 0.032 0.000 1.117 86 E HN 0.469 nan 8.360 nan 0.000 0.410 87 L N 2.810 124.066 121.223 0.054 0.000 2.334 87 L HA 0.532 4.871 4.340 -0.001 0.000 0.272 87 L C -0.782 176.134 176.870 0.076 0.000 1.020 87 L CA -0.832 54.036 54.840 0.047 0.000 0.812 87 L CB 0.940 43.005 42.059 0.010 0.000 1.264 87 L HN 0.452 nan 8.230 nan 0.000 0.439 88 F N 2.461 122.323 119.950 -0.147 0.000 2.577 88 F HA 0.594 5.121 4.527 -0.001 0.000 0.344 88 F C -0.966 174.644 175.800 -0.317 0.000 1.145 88 F CA -0.968 56.901 58.000 -0.219 0.000 0.996 88 F CB 1.111 40.059 39.000 -0.086 0.000 1.248 88 F HN 0.028 nan 8.300 nan 0.000 0.447 89 V N 6.361 125.759 119.914 -0.861 0.000 2.407 89 V HA 0.323 4.443 4.120 -0.001 0.000 0.278 89 V C -0.552 174.927 176.094 -1.025 0.000 1.037 89 V CA -0.506 61.243 62.300 -0.917 0.000 0.900 89 V CB 1.180 32.441 31.823 -0.936 0.000 0.983 89 V HN 0.735 nan 8.190 nan 0.000 0.459 90 H N 5.140 123.651 119.070 -0.932 0.000 3.013 90 H HA 0.310 4.866 4.556 -0.001 0.000 0.326 90 H C -1.493 173.571 175.328 -0.439 0.000 0.973 90 H CA -0.730 54.833 56.048 -0.808 0.000 1.369 90 H CB 1.344 30.523 29.762 -0.972 0.000 1.598 90 H HN 0.574 nan 8.280 nan 0.000 0.518 91 F N 4.907 124.569 119.950 -0.479 0.000 2.506 91 F HA 0.363 4.889 4.527 -0.001 0.000 0.371 91 F C 1.084 176.800 175.800 -0.139 0.000 1.078 91 F CA 1.743 59.584 58.000 -0.266 0.000 1.195 91 F CB 0.028 38.907 39.000 -0.203 0.000 1.099 91 F HN 0.921 nan 8.300 nan 0.000 0.548 92 G N 5.674 114.079 108.800 -0.659 0.000 2.806 92 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.236 92 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.236 92 G C -1.390 173.532 174.900 0.037 0.000 1.387 92 G CA -0.461 44.457 45.100 -0.304 0.000 0.884 92 G HN 0.676 nan 8.290 nan 0.000 0.560 93 I N 1.427 122.033 120.570 0.060 0.000 2.389 93 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 93 I C 0.715 176.913 176.117 0.135 0.000 0.999 93 I CA -0.046 61.340 61.300 0.144 0.000 1.129 93 I CB 1.050 39.099 38.000 0.082 0.000 1.288 93 I HN 0.803 nan 8.210 nan 0.000 0.444 94 D N 3.095 123.603 120.400 0.179 0.000 3.070 94 D HA -0.161 4.479 4.640 -0.001 0.000 0.210 94 D C 1.149 177.467 176.300 0.030 0.000 1.103 94 D CA 1.340 55.405 54.000 0.108 0.000 0.980 94 D CB -0.396 40.449 40.800 0.075 0.000 1.100 94 D HN 0.673 nan 8.370 nan 0.000 0.423 95 T N -0.723 113.809 114.554 -0.037 0.000 2.918 95 T HA -0.144 4.205 4.350 -0.001 0.000 0.271 95 T C 1.906 176.401 174.700 -0.341 0.000 1.104 95 T CA 1.085 63.074 62.100 -0.186 0.000 1.114 95 T CB 0.071 68.786 68.868 -0.254 0.000 0.855 95 T HN 0.258 nan 8.240 nan 0.000 0.518 96 V N 1.354 121.071 119.914 -0.328 0.000 2.594 96 V HA -0.141 3.979 4.120 -0.001 0.000 0.253 96 V C 2.443 178.529 176.094 -0.014 0.000 1.069 96 V CA 1.719 63.940 62.300 -0.132 0.000 1.082 96 V CB -0.485 31.380 31.823 0.071 0.000 0.680 96 V HN 0.256 nan 8.190 nan 0.000 0.469 97 E N 0.156 120.356 120.200 0.001 0.000 2.273 97 E HA -0.155 4.195 4.350 -0.001 0.000 0.198 97 E C 1.776 178.399 176.600 0.038 0.000 1.002 97 E CA 1.107 57.524 56.400 0.028 0.000 0.828 97 E CB -0.379 29.340 29.700 0.032 0.000 0.747 97 E HN 0.598 nan 8.360 nan 0.000 0.491 98 L N -0.584 120.666 121.223 0.046 0.000 2.591 98 L HA 0.046 4.386 4.340 -0.001 0.000 0.228 98 L C 1.210 178.133 176.870 0.089 0.000 1.133 98 L CA 0.496 55.381 54.840 0.076 0.000 0.880 98 L CB -0.647 41.486 42.059 0.123 0.000 1.033 98 L HN 0.090 nan 8.230 nan 0.000 0.450 99 K N 0.394 120.839 120.400 0.076 0.000 3.012 99 K HA -0.212 4.108 4.320 -0.001 0.000 0.259 99 K C 1.082 177.751 176.600 0.116 0.000 0.989 99 K CA 1.211 57.548 56.287 0.084 0.000 0.728 99 K CB -2.857 29.681 32.500 0.063 0.000 1.260 99 K HN 0.825 nan 8.250 nan 0.000 0.480 100 G N -1.557 107.345 108.800 0.170 0.000 2.143 100 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 100 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 100 G C -0.158 174.910 174.900 0.281 0.000 0.981 100 G CA 0.591 45.837 45.100 0.243 0.000 0.665 100 G HN 1.359 nan 8.290 nan 0.000 0.528 101 E N 0.322 120.652 120.200 0.217 0.000 1.996 101 E HA 0.469 4.819 4.350 -0.001 0.000 0.280 101 E C 1.224 177.804 176.600 -0.033 0.000 1.092 101 E CA 0.581 57.038 56.400 0.096 0.000 0.862 101 E CB -0.280 29.453 29.700 0.056 0.000 1.066 101 E HN 1.223 nan 8.360 nan 0.000 0.396 102 G N 4.207 112.912 108.800 -0.158 0.000 2.273 102 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.162 102 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.162 102 G C -0.448 174.024 174.900 -0.714 0.000 1.006 102 G CA -0.563 44.265 45.100 -0.453 0.000 0.704 102 G HN 0.420 nan 8.290 nan 0.000 0.487 103 F N 1.326 121.272 119.950 -0.007 0.000 2.493 103 F HA 0.737 5.264 4.527 -0.001 0.000 0.329 103 F C 0.343 176.147 175.800 0.007 0.000 1.126 103 F CA -0.350 57.653 58.000 0.005 0.000 0.937 103 F CB 2.044 41.051 39.000 0.011 0.000 1.146 103 F HN 0.211 nan 8.300 nan 0.000 0.442 104 K N 2.720 123.219 120.400 0.166 0.000 2.394 104 K HA 0.567 4.886 4.320 -0.001 0.000 0.260 104 K C -0.546 176.100 176.600 0.077 0.000 0.967 104 K CA -1.081 55.258 56.287 0.086 0.000 0.855 104 K CB 1.402 33.914 32.500 0.020 0.000 1.101 104 K HN 0.792 nan 8.250 nan 0.000 0.433 105 R N 3.603 124.140 120.500 0.063 0.000 2.248 105 R HA 0.204 4.543 4.340 -0.001 0.000 0.337 105 R C -0.188 176.110 176.300 -0.004 0.000 1.085 105 R CA -0.473 55.644 56.100 0.028 0.000 0.934 105 R CB 0.170 30.491 30.300 0.035 0.000 1.034 105 R HN 0.622 nan 8.270 nan 0.000 0.465 106 I N 3.446 123.997 120.570 -0.031 0.000 2.429 106 I HA 0.105 4.275 4.170 -0.001 0.000 0.247 106 I C 1.225 177.311 176.117 -0.051 0.000 1.099 106 I CA 0.824 62.098 61.300 -0.042 0.000 1.422 106 I CB -0.956 37.011 38.000 -0.054 0.000 1.112 106 I HN 0.683 nan 8.210 nan 0.000 0.430 107 A N 0.281 123.052 122.820 -0.081 0.000 2.239 107 A HA 0.718 5.038 4.320 -0.001 0.000 0.303 107 A C 0.155 177.709 177.584 -0.050 0.000 1.114 107 A CA 0.173 52.165 52.037 -0.076 0.000 0.871 107 A CB -0.001 18.931 19.000 -0.113 0.000 1.201 107 A HN 0.266 nan 8.150 nan 0.000 0.506 108 E N -0.191 119.989 120.200 -0.033 0.000 2.238 108 E HA 0.532 4.882 4.350 -0.001 0.000 0.267 108 E C -0.493 176.110 176.600 0.005 0.000 0.887 108 E CA -0.565 55.830 56.400 -0.009 0.000 0.769 108 E CB 0.765 30.464 29.700 -0.001 0.000 1.187 108 E HN 0.774 nan 8.360 nan 0.000 0.416 109 E N 0.241 120.455 120.200 0.024 0.000 2.694 109 E HA 0.272 4.621 4.350 -0.001 0.000 0.250 109 E C 1.243 177.866 176.600 0.038 0.000 0.963 109 E CA 2.118 58.544 56.400 0.045 0.000 0.949 109 E CB -0.180 29.552 29.700 0.052 0.000 0.911 109 E HN 1.315 nan 8.360 nan 0.000 0.500 110 G N 3.223 112.051 108.800 0.046 0.000 2.159 110 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.256 110 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.256 110 G C 0.178 175.095 174.900 0.029 0.000 0.977 110 G CA 0.416 45.540 45.100 0.039 0.000 0.652 110 G HN 0.620 nan 8.290 nan 0.000 0.531 111 Q N 0.136 119.950 119.800 0.022 0.000 2.340 111 Q HA 0.462 4.801 4.340 -0.001 0.000 0.249 111 Q C 0.384 176.393 176.000 0.016 0.000 0.957 111 Q CA -0.664 55.146 55.803 0.012 0.000 0.882 111 Q CB 0.465 29.202 28.738 -0.001 0.000 1.235 111 Q HN 0.305 nan 8.270 nan 0.000 0.439 112 R N 2.112 122.619 120.500 0.013 0.000 2.298 112 R HA 0.269 4.609 4.340 -0.001 0.000 0.310 112 R C -0.538 175.768 176.300 0.010 0.000 1.068 112 R CA -0.074 56.035 56.100 0.015 0.000 0.957 112 R CB 0.770 31.078 30.300 0.013 0.000 1.003 112 R HN 0.546 nan 8.270 nan 0.000 0.454 113 V N -1.428 118.495 119.914 0.016 0.000 3.040 113 V HA 0.902 5.021 4.120 -0.001 0.000 0.312 113 V C -0.505 175.600 176.094 0.019 0.000 1.115 113 V CA -1.102 61.205 62.300 0.011 0.000 0.998 113 V CB 1.702 33.528 31.823 0.005 0.000 1.042 113 V HN 0.709 nan 8.190 nan 0.000 0.433 114 K N 1.109 121.517 120.400 0.014 0.000 2.267 114 K HA 0.825 5.145 4.320 -0.001 0.000 0.246 114 K C -0.435 176.178 176.600 0.020 0.000 0.954 114 K CA -0.420 55.878 56.287 0.017 0.000 0.824 114 K CB 1.727 34.234 32.500 0.012 0.000 1.167 114 K HN 1.371 nan 8.250 nan 0.000 0.431 115 V N 1.843 121.772 119.914 0.026 0.000 2.625 115 V HA 0.307 4.426 4.120 -0.001 0.000 0.305 115 V C 1.784 177.892 176.094 0.023 0.000 1.055 115 V CA 2.383 64.701 62.300 0.031 0.000 1.209 115 V CB 0.119 31.960 31.823 0.029 0.000 0.877 115 V HN 1.703 nan 8.190 nan 0.000 0.489 116 G N 4.129 112.945 108.800 0.026 0.000 2.238 116 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 116 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 116 G C -0.112 174.788 174.900 -0.000 0.000 0.996 116 G CA -0.077 45.032 45.100 0.015 0.000 0.632 116 G HN 0.672 nan 8.290 nan 0.000 0.503 117 D N 2.281 122.677 120.400 -0.006 0.000 2.417 117 D HA 0.439 5.078 4.640 -0.001 0.000 0.250 117 D C 0.861 177.133 176.300 -0.047 0.000 1.166 117 D CA 0.597 54.582 54.000 -0.025 0.000 0.881 117 D CB 0.917 41.702 40.800 -0.025 0.000 1.164 117 D HN 0.119 nan 8.370 nan 0.000 0.467 118 T N 1.711 116.233 114.554 -0.053 0.000 2.908 118 T HA 0.094 4.443 4.350 -0.001 0.000 0.301 118 T C 1.475 176.103 174.700 -0.120 0.000 1.019 118 T CA -0.292 61.764 62.100 -0.072 0.000 1.152 118 T CB 0.969 69.799 68.868 -0.065 0.000 0.966 118 T HN 0.095 nan 8.240 nan 0.000 0.540 119 V N 3.618 123.423 119.914 -0.181 0.000 2.806 119 V HA 0.354 4.474 4.120 -0.001 0.000 0.239 119 V C 0.485 176.449 176.094 -0.216 0.000 1.113 119 V CA 0.643 62.753 62.300 -0.318 0.000 1.137 119 V CB 0.179 31.544 31.823 -0.763 0.000 0.865 119 V HN 0.710 nan 8.190 nan 0.000 0.482 120 I N -0.271 120.226 120.570 -0.122 0.000 2.769 120 I HA 0.458 4.628 4.170 -0.001 0.000 0.298 120 I C -1.062 175.091 176.117 0.060 0.000 1.128 120 I CA -0.511 60.799 61.300 0.017 0.000 1.031 120 I CB 2.709 40.770 38.000 0.101 0.000 1.235 120 I HN 0.088 nan 8.210 nan 0.000 0.423 121 E N 4.352 124.580 120.200 0.047 0.000 2.199 121 E HA 0.605 4.955 4.350 -0.001 0.000 0.269 121 E C -1.489 175.097 176.600 -0.025 0.000 0.899 121 E CA -0.616 55.737 56.400 -0.080 0.000 0.772 121 E CB 2.387 32.017 29.700 -0.118 0.000 1.155 121 E HN 0.414 nan 8.360 nan 0.000 0.408 122 F N -0.914 118.940 119.950 -0.160 0.000 2.664 122 F HA 0.550 5.076 4.527 -0.001 0.000 0.329 122 F C -0.435 175.183 175.800 -0.303 0.000 1.090 122 F CA -1.274 56.501 58.000 -0.376 0.000 0.978 122 F CB 1.151 39.765 39.000 -0.642 0.000 1.378 122 F HN 0.124 nan 8.300 nan 0.000 0.495 123 D N 2.045 122.397 120.400 -0.081 0.000 2.479 123 D HA 0.197 4.837 4.640 -0.001 0.000 0.247 123 D C 0.734 177.053 176.300 0.031 0.000 1.119 123 D CA -0.150 53.808 54.000 -0.070 0.000 0.922 123 D CB 1.275 41.992 40.800 -0.139 0.000 1.014 123 D HN 0.620 nan 8.370 nan 0.000 0.510 124 L N 5.969 127.302 121.223 0.184 0.000 1.971 124 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 124 L C -0.844 176.080 176.870 0.091 0.000 1.072 124 L CA 2.199 57.165 54.840 0.211 0.000 0.758 124 L CB -1.157 41.063 42.059 0.268 0.000 0.889 124 L HN 0.331 nan 8.230 nan 0.000 0.433 125 P HA -0.279 nan 4.420 nan 0.000 0.216 125 P C 2.145 179.453 177.300 0.013 0.000 1.167 125 P CA 1.895 65.011 63.100 0.026 0.000 0.933 125 P CB -0.232 31.472 31.700 0.007 0.000 0.793 126 L N -1.053 120.163 121.223 -0.012 0.000 1.963 126 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 126 L C 2.633 179.490 176.870 -0.021 0.000 1.076 126 L CA 1.909 56.731 54.840 -0.029 0.000 0.772 126 L CB -0.937 41.080 42.059 -0.069 0.000 0.892 126 L HN -0.126 nan 8.230 nan 0.000 0.435 127 L N -0.488 120.710 121.223 -0.041 0.000 2.043 127 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 127 L C 2.564 179.472 176.870 0.063 0.000 1.075 127 L CA 1.663 56.500 54.840 -0.005 0.000 0.752 127 L CB -0.859 41.161 42.059 -0.066 0.000 0.891 127 L HN 0.381 nan 8.230 nan 0.000 0.432 128 E N 0.052 120.291 120.200 0.065 0.000 2.118 128 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 128 E C 2.380 179.005 176.600 0.041 0.000 0.992 128 E CA 1.760 58.197 56.400 0.062 0.000 0.804 128 E CB -0.030 29.705 29.700 0.059 0.000 0.741 128 E HN 0.701 nan 8.360 nan 0.000 0.458 129 E N 1.907 122.124 120.200 0.029 0.000 2.021 129 E HA -0.109 4.241 4.350 -0.001 0.000 0.189 129 E C 1.778 178.391 176.600 0.023 0.000 0.980 129 E CA 0.854 57.266 56.400 0.021 0.000 0.803 129 E CB -0.447 29.261 29.700 0.013 0.000 0.766 129 E HN 0.041 nan 8.360 nan 0.000 0.449 130 K N 0.048 120.461 120.400 0.022 0.000 2.432 130 K HA 0.288 4.608 4.320 -0.001 0.000 0.196 130 K C 0.891 177.515 176.600 0.040 0.000 1.038 130 K CA 0.582 56.884 56.287 0.025 0.000 0.986 130 K CB 0.318 32.829 32.500 0.018 0.000 0.782 130 K HN 0.384 nan 8.250 nan 0.000 0.485 131 A N 1.319 124.171 122.820 0.053 0.000 2.303 131 A HA 0.148 4.468 4.320 -0.001 0.000 0.317 131 A C 1.317 178.932 177.584 0.052 0.000 1.149 131 A CA -0.489 51.591 52.037 0.072 0.000 0.822 131 A CB 1.491 20.566 19.000 0.126 0.000 1.131 131 A HN -0.032 nan 8.150 nan 0.000 0.493 132 K N 1.175 121.604 120.400 0.049 0.000 2.001 132 K HA -0.039 4.280 4.320 -0.001 0.000 0.214 132 K C 0.969 177.582 176.600 0.022 0.000 1.050 132 K CA 2.158 58.466 56.287 0.035 0.000 0.934 132 K CB -0.419 32.106 32.500 0.041 0.000 0.718 132 K HN 1.124 nan 8.250 nan 0.000 0.443 133 S N -2.989 112.719 115.700 0.014 0.000 2.556 133 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 133 S C 0.278 174.831 174.600 -0.078 0.000 1.135 133 S CA -0.182 58.001 58.200 -0.028 0.000 0.858 133 S CB 2.068 65.243 63.200 -0.042 0.000 1.114 133 S HN 0.381 nan 8.310 nan 0.000 0.468 134 T N 2.511 116.983 114.554 -0.136 0.000 3.015 134 T HA 0.331 4.681 4.350 -0.001 0.000 0.250 134 T C 0.401 174.786 174.700 -0.526 0.000 1.057 134 T CA 0.023 61.951 62.100 -0.287 0.000 1.066 134 T CB -0.298 68.507 68.868 -0.106 0.000 0.959 134 T HN 0.536 nan 8.240 nan 0.000 0.488 135 L N 2.505 123.532 121.223 -0.328 0.000 2.593 135 L HA 0.097 4.437 4.340 -0.001 0.000 0.287 135 L C 0.058 176.641 176.870 -0.479 0.000 1.243 135 L CA 0.349 54.989 54.840 -0.334 0.000 0.890 135 L CB -0.247 41.682 42.059 -0.216 0.000 1.134 135 L HN 0.021 nan 8.230 nan 0.000 0.502 136 T N 3.407 117.685 114.554 -0.460 0.000 2.864 136 T HA 0.357 4.707 4.350 -0.001 0.000 0.310 136 T C -2.457 172.001 174.700 -0.402 0.000 1.040 136 T CA -1.332 60.479 62.100 -0.482 0.000 0.977 136 T CB 1.519 70.105 68.868 -0.470 0.000 0.976 136 T HN 0.300 nan 8.240 nan 0.000 0.459 137 P HA 0.298 nan 4.420 nan 0.000 0.276 137 P C -0.782 176.273 177.300 -0.408 0.000 1.230 137 P CA -0.400 62.381 63.100 -0.532 0.000 0.776 137 P CB 0.707 31.789 31.700 -1.029 0.000 0.888 138 V N 4.868 124.632 119.914 -0.249 0.000 2.326 138 V HA 0.375 4.494 4.120 -0.001 0.000 0.281 138 V C 0.313 176.356 176.094 -0.086 0.000 1.015 138 V CA -0.565 61.627 62.300 -0.180 0.000 0.823 138 V CB 1.493 33.243 31.823 -0.122 0.000 1.009 138 V HN 0.428 nan 8.190 nan 0.000 0.436 139 V N 4.221 124.119 119.914 -0.028 0.000 2.914 139 V HA 0.720 4.839 4.120 -0.001 0.000 0.314 139 V C -0.675 175.464 176.094 0.075 0.000 1.084 139 V CA -0.918 61.419 62.300 0.062 0.000 0.963 139 V CB 2.252 34.166 31.823 0.152 0.000 1.025 139 V HN 0.579 nan 8.190 nan 0.000 0.432 140 I N 4.365 124.969 120.570 0.058 0.000 2.312 140 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 140 I C 1.499 177.646 176.117 0.050 0.000 1.031 140 I CA 0.685 62.013 61.300 0.047 0.000 1.293 140 I CB 1.945 39.964 38.000 0.030 0.000 1.403 140 I HN 0.904 nan 8.210 nan 0.000 0.484 141 S N 3.752 119.480 115.700 0.046 0.000 2.470 141 S HA -0.023 4.446 4.470 -0.001 0.000 0.225 141 S C 0.834 175.436 174.600 0.003 0.000 1.006 141 S CA 0.133 58.345 58.200 0.019 0.000 0.934 141 S CB -0.344 62.852 63.200 -0.007 0.000 0.778 141 S HN 0.740 nan 8.310 nan 0.000 0.517 142 N N 1.181 119.887 118.700 0.010 0.000 3.228 142 N HA 0.252 4.992 4.740 -0.001 0.000 0.289 142 N C 0.446 175.960 175.510 0.007 0.000 1.419 142 N CA -0.458 52.594 53.050 0.005 0.000 1.088 142 N CB 0.247 38.738 38.487 0.007 0.000 1.357 142 N HN 0.067 nan 8.380 nan 0.000 0.504 143 M N 0.357 119.961 119.600 0.006 0.000 2.213 143 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 143 M C 0.248 176.551 176.300 0.004 0.000 1.062 143 M CA 1.204 56.508 55.300 0.007 0.000 1.105 143 M CB -0.734 31.870 32.600 0.007 0.000 1.385 143 M HN 0.246 nan 8.290 nan 0.000 0.417 144 D N 0.160 120.560 120.400 0.001 0.000 2.263 144 D HA -0.152 4.487 4.640 -0.001 0.000 0.208 144 D C 1.334 177.635 176.300 0.002 0.000 0.971 144 D CA 0.922 54.922 54.000 0.000 0.000 0.867 144 D CB -0.192 40.606 40.800 -0.002 0.000 0.929 144 D HN 0.418 nan 8.370 nan 0.000 0.492 145 E N -0.638 119.565 120.200 0.004 0.000 2.465 145 E HA 0.152 4.502 4.350 -0.001 0.000 0.191 145 E C -0.277 176.327 176.600 0.007 0.000 1.053 145 E CA -0.154 56.250 56.400 0.005 0.000 0.869 145 E CB 0.385 30.089 29.700 0.007 0.000 0.977 145 E HN 0.192 nan 8.360 nan 0.000 0.483 146 I N 0.915 121.488 120.570 0.007 0.000 2.359 146 I HA 0.060 4.229 4.170 -0.001 0.000 0.294 146 I C 0.915 177.036 176.117 0.006 0.000 0.987 146 I CA -0.075 61.229 61.300 0.007 0.000 1.225 146 I CB 1.221 39.226 38.000 0.009 0.000 1.366 146 I HN -0.178 nan 8.210 nan 0.000 0.466 147 K N 3.835 124.239 120.400 0.006 0.000 2.063 147 K HA 0.148 4.467 4.320 -0.001 0.000 0.204 147 K C 0.169 176.772 176.600 0.005 0.000 1.039 147 K CA 0.704 56.994 56.287 0.005 0.000 0.957 147 K CB 0.195 32.698 32.500 0.005 0.000 0.764 147 K HN 0.557 nan 8.250 nan 0.000 0.447 148 E N 0.418 120.622 120.200 0.006 0.000 2.272 148 E HA 0.320 4.669 4.350 -0.001 0.000 0.269 148 E C -1.931 174.673 176.600 0.007 0.000 0.877 148 E CA -0.566 55.837 56.400 0.006 0.000 0.755 148 E CB 1.513 31.216 29.700 0.005 0.000 1.192 148 E HN -0.099 nan 8.360 nan 0.000 0.422 149 L N 5.640 126.867 121.223 0.006 0.000 2.372 149 L HA 0.528 4.868 4.340 -0.001 0.000 0.273 149 L C -1.758 175.116 176.870 0.006 0.000 0.989 149 L CA -0.308 54.536 54.840 0.007 0.000 0.841 149 L CB 1.312 43.376 42.059 0.008 0.000 1.225 149 L HN 0.557 nan 8.230 nan 0.000 0.414 150 I N 5.256 125.829 120.570 0.005 0.000 2.354 150 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 150 I C -0.172 175.947 176.117 0.003 0.000 1.007 150 I CA -0.346 60.956 61.300 0.004 0.000 1.167 150 I CB 1.000 39.002 38.000 0.004 0.000 1.320 150 I HN 0.459 nan 8.210 nan 0.000 0.458 151 K N 6.831 127.232 120.400 0.002 0.000 2.249 151 K HA 0.537 4.857 4.320 -0.001 0.000 0.280 151 K C -0.487 176.112 176.600 -0.001 0.000 1.033 151 K CA -0.469 55.818 56.287 -0.000 0.000 0.946 151 K CB 1.193 33.692 32.500 -0.002 0.000 1.005 151 K HN 0.446 nan 8.250 nan 0.000 0.469 152 L N 0.771 121.994 121.223 -0.001 0.000 2.635 152 L HA 0.425 4.764 4.340 -0.001 0.000 0.250 152 L C 0.495 177.363 176.870 -0.003 0.000 1.117 152 L CA -0.701 54.139 54.840 -0.001 0.000 0.834 152 L CB 1.213 43.273 42.059 0.001 0.000 1.544 152 L HN 0.798 nan 8.230 nan 0.000 0.511 153 S N -1.549 114.150 115.700 -0.002 0.000 2.607 153 S HA 0.921 5.390 4.470 -0.001 0.000 0.273 153 S C -0.437 174.162 174.600 -0.002 0.000 1.148 153 S CA -0.100 58.097 58.200 -0.004 0.000 0.833 153 S CB 2.024 65.222 63.200 -0.004 0.000 1.130 153 S HN 1.318 nan 8.310 nan 0.000 0.470 154 G N 0.868 109.666 108.800 -0.003 0.000 2.384 154 G HA2 0.167 4.127 3.960 -0.001 0.000 0.204 154 G HA3 0.167 4.127 3.960 -0.001 0.000 0.204 154 G C -0.757 174.143 174.900 0.000 0.000 1.237 154 G CA -0.413 44.687 45.100 -0.001 0.000 1.060 154 G HN 1.541 nan 8.290 nan 0.000 0.514 155 S N -0.094 115.608 115.700 0.003 0.000 2.508 155 S HA 0.721 5.190 4.470 -0.001 0.000 0.284 155 S C 0.417 175.023 174.600 0.009 0.000 1.192 155 S CA 0.034 58.238 58.200 0.007 0.000 1.070 155 S CB 1.391 64.595 63.200 0.008 0.000 1.004 155 S HN 1.801 nan 8.310 nan 0.000 0.493 156 V N 0.035 119.957 119.914 0.014 0.000 3.074 156 V HA 0.934 5.054 4.120 -0.001 0.000 0.314 156 V C -0.243 175.865 176.094 0.024 0.000 1.117 156 V CA -1.069 61.241 62.300 0.017 0.000 1.014 156 V CB 1.619 33.453 31.823 0.017 0.000 1.057 156 V HN 0.874 nan 8.190 nan 0.000 0.438 157 T N -1.078 113.490 114.554 0.024 0.000 2.841 157 T HA 0.668 5.017 4.350 -0.001 0.000 0.283 157 T C -0.241 174.477 174.700 0.030 0.000 1.000 157 T CA -0.739 61.377 62.100 0.026 0.000 0.977 157 T CB 1.273 70.152 68.868 0.018 0.000 0.979 157 T HN 1.353 nan 8.240 nan 0.000 0.446 158 V N 1.559 121.496 119.914 0.038 0.000 2.742 158 V HA 0.243 4.363 4.120 -0.001 0.000 0.302 158 V C 1.870 177.983 176.094 0.032 0.000 1.133 158 V CA 0.656 62.981 62.300 0.042 0.000 1.284 158 V CB -1.387 30.457 31.823 0.035 0.000 0.850 158 V HN 1.645 nan 8.190 nan 0.000 0.494 159 G N 2.558 111.381 108.800 0.039 0.000 2.244 159 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.274 159 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.274 159 G C 0.460 175.374 174.900 0.024 0.000 1.002 159 G CA 0.990 46.109 45.100 0.032 0.000 0.740 159 G HN 0.896 nan 8.290 nan 0.000 0.516 160 E N -1.538 118.676 120.200 0.023 0.000 2.629 160 E HA 0.074 4.423 4.350 -0.001 0.000 0.197 160 E C 0.547 177.157 176.600 0.017 0.000 0.955 160 E CA 0.424 56.835 56.400 0.017 0.000 1.191 160 E CB 0.347 30.055 29.700 0.014 0.000 1.175 160 E HN 0.326 nan 8.360 nan 0.000 0.501 161 T N 4.596 119.161 114.554 0.018 0.000 2.832 161 T HA 0.226 4.576 4.350 -0.001 0.000 0.296 161 T C -2.544 172.165 174.700 0.016 0.000 0.968 161 T CA -1.326 60.783 62.100 0.016 0.000 1.107 161 T CB 1.111 69.988 68.868 0.014 0.000 0.916 161 T HN -0.082 nan 8.240 nan 0.000 0.517 162 P HA 0.163 nan 4.420 nan 0.000 0.276 162 P C 0.837 178.143 177.300 0.010 0.000 1.230 162 P CA -0.370 62.738 63.100 0.012 0.000 0.776 162 P CB 0.827 32.533 31.700 0.010 0.000 0.888 163 V N 1.022 120.942 119.914 0.009 0.000 3.455 163 V HA 0.425 4.544 4.120 -0.001 0.000 0.250 163 V C 0.566 176.661 176.094 0.002 0.000 1.230 163 V CA 0.558 62.860 62.300 0.003 0.000 1.105 163 V CB -0.296 31.527 31.823 0.000 0.000 0.850 163 V HN 0.253 nan 8.190 nan 0.000 0.461 164 I N 0.386 120.959 120.570 0.005 0.000 2.827 164 I HA 0.617 4.786 4.170 -0.001 0.000 0.298 164 I C -0.954 175.168 176.117 0.007 0.000 1.235 164 I CA -0.715 60.588 61.300 0.005 0.000 1.021 164 I CB 2.580 40.583 38.000 0.004 0.000 1.259 164 I HN -0.095 nan 8.210 nan 0.000 0.427 165 R N 5.795 126.299 120.500 0.007 0.000 2.343 165 R HA 0.600 4.939 4.340 -0.001 0.000 0.320 165 R C -0.981 175.324 176.300 0.008 0.000 0.956 165 R CA -0.683 55.422 56.100 0.008 0.000 0.836 165 R CB 1.401 31.705 30.300 0.007 0.000 1.151 165 R HN 0.609 nan 8.270 nan 0.000 0.450 166 I N -0.704 119.871 120.570 0.010 0.000 2.603 166 I HA 0.574 4.743 4.170 -0.001 0.000 0.300 166 I C -0.882 175.241 176.117 0.009 0.000 1.017 166 I CA -0.858 60.448 61.300 0.010 0.000 1.098 166 I CB 2.437 40.444 38.000 0.011 0.000 1.279 166 I HN 0.287 nan 8.210 nan 0.000 0.437 167 K N 5.418 125.823 120.400 0.008 0.000 2.450 167 K HA 0.454 4.774 4.320 -0.001 0.000 0.257 167 K C -0.723 175.882 176.600 0.008 0.000 0.953 167 K CA -0.648 55.643 56.287 0.008 0.000 0.844 167 K CB 1.749 34.253 32.500 0.006 0.000 1.103 167 K HN 0.617 nan 8.250 nan 0.000 0.429 168 K N 0.000 120.405 120.400 0.008 0.000 2.780 168 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 168 K CA 0.000 56.292 56.287 0.008 0.000 0.838 168 K CB 0.000 32.506 32.500 0.010 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543