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 2wmc_1_E DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPAXXXX XXAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDARKXXXX AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.136 177.300 -0.274 0.000 1.155 52 P CA 0.000 62.966 63.100 -0.223 0.000 0.800 52 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 53 H N 0.078 119.195 119.070 0.079 0.000 2.638 53 H HA 0.420 4.976 4.556 0.000 0.000 0.303 53 H C 0.182 175.566 175.328 0.092 0.000 1.034 53 H CA -0.699 55.394 56.048 0.074 0.000 1.225 53 H CB 1.084 30.887 29.762 0.068 0.000 1.394 53 H HN 0.117 nan 8.280 nan 0.000 0.477 54 L N 4.626 125.959 121.223 0.182 0.000 2.499 54 L HA 0.042 4.382 4.340 0.000 0.000 0.273 54 L C 0.019 176.977 176.870 0.147 0.000 1.195 54 L CA 0.040 54.967 54.840 0.145 0.000 0.882 54 L CB 0.368 42.487 42.059 0.101 0.000 1.133 54 L HN 0.506 nan 8.230 nan 0.000 0.483 55 L N 3.666 124.988 121.223 0.165 0.000 2.436 55 L HA 0.100 4.440 4.340 0.000 0.000 0.265 55 L C 1.513 178.462 176.870 0.131 0.000 1.168 55 L CA -0.487 54.454 54.840 0.169 0.000 0.815 55 L CB 0.550 42.767 42.059 0.263 0.000 1.109 55 L HN 0.611 nan 8.230 nan 0.000 0.462 56 E N 0.860 121.135 120.200 0.124 0.000 2.204 56 E HA -0.042 4.308 4.350 0.000 0.000 0.194 56 E C -0.079 176.554 176.600 0.056 0.000 0.989 56 E CA 0.951 57.400 56.400 0.083 0.000 0.824 56 E CB 0.144 29.892 29.700 0.081 0.000 0.756 56 E HN 0.498 nan 8.360 nan 0.000 0.477 57 N N -0.451 118.308 118.700 0.099 0.000 2.262 57 N HA 0.195 4.935 4.740 0.000 0.000 0.295 57 N C -1.089 174.343 175.510 -0.131 0.000 1.161 57 N CA -0.294 52.699 53.050 -0.096 0.000 0.767 57 N CB 2.174 40.467 38.487 -0.325 0.000 1.499 57 N HN -0.217 nan 8.380 nan 0.000 0.476 58 S N 0.422 115.933 115.700 -0.315 0.000 2.616 58 S HA 0.572 5.042 4.470 0.000 0.000 0.277 58 S C -0.972 173.210 174.600 -0.696 0.000 1.234 58 S CA -0.390 57.605 58.200 -0.342 0.000 1.028 58 S CB 0.712 63.734 63.200 -0.298 0.000 0.988 58 S HN 0.364 nan 8.310 nan 0.000 0.522 59 W N 0.184 121.096 121.300 -0.646 0.000 3.022 59 W HA 0.453 5.113 4.660 -0.000 0.000 0.335 59 W C -0.686 175.424 176.519 -0.682 0.000 1.133 59 W CA -0.602 56.333 57.345 -0.684 0.000 1.219 59 W CB 1.338 30.255 29.460 -0.904 0.000 1.409 59 W HN 0.349 nan 8.180 nan 0.000 0.507 60 T N 2.726 117.290 114.554 0.017 0.000 2.792 60 T HA 0.468 4.818 4.350 0.000 0.000 0.280 60 T C -0.986 173.879 174.700 0.275 0.000 0.990 60 T CA -0.589 61.573 62.100 0.104 0.000 0.960 60 T CB 0.567 69.512 68.868 0.129 0.000 0.939 60 T HN -0.023 nan 8.240 nan 0.000 0.439 61 F N 2.758 122.934 119.950 0.377 0.000 2.438 61 F HA 0.504 5.031 4.527 0.000 0.000 0.356 61 F C -0.276 175.691 175.800 0.279 0.000 1.099 61 F CA -0.834 57.388 58.000 0.369 0.000 1.185 61 F CB 0.450 39.715 39.000 0.441 0.000 1.115 61 F HN 0.517 nan 8.300 nan 0.000 0.526 62 W N 4.111 125.644 121.300 0.388 0.000 2.736 62 W HA 0.630 5.290 4.660 0.000 0.000 0.355 62 W C -1.211 175.654 176.519 0.576 0.000 1.102 62 W CA -1.284 56.269 57.345 0.346 0.000 1.164 62 W CB 0.930 30.427 29.460 0.062 0.000 1.422 62 W HN 0.217 nan 8.180 nan 0.000 0.572 63 F N 1.984 122.292 119.950 0.598 0.000 2.569 63 F HA 0.447 4.974 4.527 0.000 0.000 0.312 63 F C -1.214 174.780 175.800 0.323 0.000 1.109 63 F CA -0.918 57.401 58.000 0.531 0.000 0.919 63 F CB 1.472 40.742 39.000 0.450 0.000 1.211 63 F HN 0.172 nan 8.300 nan 0.000 0.446 64 D N 2.690 122.748 120.400 -0.571 0.000 2.646 64 D HA 0.433 5.073 4.640 0.000 0.000 0.245 64 D C -0.861 174.888 176.300 -0.918 0.000 1.099 64 D CA 0.068 53.738 54.000 -0.551 0.000 0.849 64 D CB 2.264 42.905 40.800 -0.265 0.000 1.448 64 D HN 0.654 nan 8.370 nan 0.000 0.489 65 T N 0.238 114.470 114.554 -0.536 0.000 2.950 65 T HA 0.533 4.883 4.350 0.000 0.000 0.288 65 T C -1.759 172.839 174.700 -0.169 0.000 1.035 65 T CA -1.663 60.248 62.100 -0.315 0.000 1.028 65 T CB 1.717 70.551 68.868 -0.057 0.000 1.109 65 T HN 0.011 nan 8.240 nan 0.000 0.514 66 P HA -0.103 nan 4.420 nan 0.000 0.217 66 P C 1.038 178.308 177.300 -0.050 0.000 1.162 66 P CA 1.790 64.861 63.100 -0.049 0.000 0.901 66 P CB -0.637 31.054 31.700 -0.016 0.000 0.793 75 W N 1.554 122.805 121.300 -0.082 0.000 2.311 75 W HA 0.440 5.100 4.660 0.000 0.000 0.310 75 W C 0.930 177.361 176.519 -0.147 0.000 1.274 75 W CA 1.600 58.868 57.345 -0.129 0.000 1.215 75 W CB 0.945 30.293 29.460 -0.187 0.000 1.227 75 W HN 2.182 nan 8.180 nan 0.000 0.523 76 G N 3.005 111.222 108.800 -0.971 0.000 2.143 76 G HA2 -0.340 3.620 3.960 0.000 0.000 0.248 76 G HA3 -0.340 3.620 3.960 0.000 0.000 0.248 76 G C 0.960 175.638 174.900 -0.369 0.000 0.991 76 G CA 0.481 45.099 45.100 -0.804 0.000 0.689 76 G HN 0.532 nan 8.290 nan 0.000 0.522 77 S N 0.252 115.795 115.700 -0.262 0.000 2.442 77 S HA -0.081 4.389 4.470 0.000 0.000 0.236 77 S C 2.561 177.085 174.600 -0.126 0.000 1.007 77 S CA 1.852 59.970 58.200 -0.138 0.000 0.965 77 S CB -0.175 62.969 63.200 -0.094 0.000 0.773 77 S HN 1.121 nan 8.310 nan 0.000 0.504 78 S N 1.299 116.881 115.700 -0.196 0.000 2.362 78 S HA 0.122 4.592 4.470 0.000 0.000 0.221 78 S C 0.864 175.405 174.600 -0.097 0.000 1.032 78 S CA 0.184 58.292 58.200 -0.154 0.000 0.973 78 S CB -0.537 62.525 63.200 -0.231 0.000 0.849 78 S HN 0.356 nan 8.310 nan 0.000 0.465 79 M N 2.247 121.753 119.600 -0.157 0.000 2.243 79 M HA 0.019 4.499 4.480 0.000 0.000 0.365 79 M C 0.285 176.696 176.300 0.185 0.000 1.327 79 M CA 0.670 55.962 55.300 -0.013 0.000 0.918 79 M CB 0.136 32.629 32.600 -0.179 0.000 1.894 79 M HN 0.347 nan 8.290 nan 0.000 0.473 80 R N 6.096 126.769 120.500 0.288 0.000 2.651 80 R HA 0.586 4.926 4.340 0.000 0.000 0.278 80 R C -2.844 173.431 176.300 -0.043 0.000 1.010 80 R CA -1.605 54.584 56.100 0.148 0.000 0.896 80 R CB 2.083 32.439 30.300 0.092 0.000 1.211 80 R HN 0.280 nan 8.270 nan 0.000 0.456 81 P HA 0.158 nan 4.420 nan 0.000 0.287 81 P C 0.188 177.335 177.300 -0.254 0.000 1.281 81 P CA -0.404 62.201 63.100 -0.824 0.000 0.781 81 P CB 1.084 32.071 31.700 -1.189 0.000 0.903 82 I N 2.195 122.739 120.570 -0.044 0.000 2.385 82 I HA 0.082 4.252 4.170 0.000 0.000 0.244 82 I C 0.570 176.821 176.117 0.223 0.000 1.089 82 I CA 1.175 62.565 61.300 0.149 0.000 1.410 82 I CB -0.625 37.556 38.000 0.302 0.000 1.117 82 I HN 0.350 nan 8.210 nan 0.000 0.429 83 Y N -0.143 120.232 120.300 0.125 0.000 2.480 83 Y HA 0.318 4.868 4.550 0.000 0.000 0.329 83 Y C -0.806 175.196 175.900 0.171 0.000 1.127 83 Y CA -0.717 57.486 58.100 0.172 0.000 1.037 83 Y CB 1.575 40.210 38.460 0.290 0.000 1.320 83 Y HN -0.235 nan 8.280 nan 0.000 0.446 84 T N 7.066 121.454 114.554 -0.276 0.000 2.771 84 T HA 0.551 4.901 4.350 0.000 0.000 0.281 84 T C -1.148 173.457 174.700 -0.157 0.000 0.982 84 T CA -0.350 61.611 62.100 -0.231 0.000 0.978 84 T CB 0.023 68.647 68.868 -0.407 0.000 0.930 84 T HN 0.406 nan 8.240 nan 0.000 0.447 85 F N 0.397 120.442 119.950 0.159 0.000 2.561 85 F HA 0.749 5.276 4.527 0.000 0.000 0.321 85 F C 0.632 176.540 175.800 0.179 0.000 1.065 85 F CA -1.252 56.917 58.000 0.282 0.000 0.934 85 F CB 1.467 40.735 39.000 0.447 0.000 1.215 85 F HN 0.430 nan 8.300 nan 0.000 0.471 86 S N -1.255 114.655 115.700 0.350 0.000 2.787 86 S HA 0.255 4.725 4.470 0.000 0.000 0.255 86 S C 0.154 174.928 174.600 0.289 0.000 1.051 86 S CA 0.355 58.690 58.200 0.226 0.000 1.124 86 S CB -0.436 62.809 63.200 0.076 0.000 1.104 86 S HN 1.016 nan 8.310 nan 0.000 0.623 87 T N -1.674 113.101 114.554 0.369 0.000 2.916 87 T HA 0.656 5.006 4.350 0.000 0.000 0.292 87 T C 1.052 175.946 174.700 0.324 0.000 1.064 87 T CA -0.552 61.724 62.100 0.293 0.000 1.011 87 T CB 1.407 70.403 68.868 0.213 0.000 1.152 87 T HN -0.167 nan 8.240 nan 0.000 0.510 88 V N 1.054 121.136 119.914 0.280 0.000 2.358 88 V HA -0.076 4.044 4.120 0.000 0.000 0.246 88 V C 2.635 178.972 176.094 0.405 0.000 1.047 88 V CA 1.925 64.405 62.300 0.301 0.000 1.035 88 V CB -0.995 31.014 31.823 0.309 0.000 0.658 88 V HN 0.899 nan 8.190 nan 0.000 0.452 89 E N -0.016 120.375 120.200 0.319 0.000 2.106 89 E HA -0.195 4.155 4.350 0.000 0.000 0.192 89 E C 2.210 178.953 176.600 0.238 0.000 0.984 89 E CA 1.172 57.740 56.400 0.279 0.000 0.806 89 E CB -0.182 29.608 29.700 0.151 0.000 0.750 89 E HN 0.666 nan 8.360 nan 0.000 0.458 90 E N -0.697 119.629 120.200 0.211 0.000 2.158 90 E HA -0.135 4.215 4.350 0.000 0.000 0.191 90 E C 1.659 178.269 176.600 0.016 0.000 0.982 90 E CA 0.352 56.852 56.400 0.167 0.000 0.823 90 E CB -0.068 29.812 29.700 0.300 0.000 0.766 90 E HN 0.260 nan 8.360 nan 0.000 0.468 91 F N 0.036 119.845 119.950 -0.235 0.000 2.069 91 F HA -0.202 4.325 4.527 0.000 0.000 0.298 91 F C 1.493 177.069 175.800 -0.373 0.000 1.113 91 F CA 1.755 59.326 58.000 -0.715 0.000 1.214 91 F CB -0.709 37.806 39.000 -0.808 0.000 0.978 91 F HN 0.067 nan 8.300 nan 0.000 0.474 92 W N 0.469 121.579 121.300 -0.317 0.000 2.392 92 W HA -0.126 4.534 4.660 0.000 0.000 0.279 92 W C 2.807 179.189 176.519 -0.228 0.000 1.225 92 W CA 1.375 58.532 57.345 -0.313 0.000 1.233 92 W CB -0.711 28.729 29.460 -0.034 0.000 1.122 92 W HN -0.039 nan 8.180 nan 0.000 0.561 93 S N 0.581 116.286 115.700 0.008 0.000 2.345 93 S HA -0.171 4.299 4.470 0.000 0.000 0.220 93 S C 1.606 176.117 174.600 -0.147 0.000 1.031 93 S CA 1.775 59.951 58.200 -0.040 0.000 0.996 93 S CB -0.383 62.796 63.200 -0.035 0.000 0.882 93 S HN 0.243 nan 8.310 nan 0.000 0.445 94 I N -0.577 119.850 120.570 -0.238 0.000 2.716 94 I HA 0.074 4.244 4.170 0.000 0.000 0.259 94 I C 1.994 177.969 176.117 -0.236 0.000 1.172 94 I CA 0.822 61.973 61.300 -0.248 0.000 1.478 94 I CB -0.913 36.957 38.000 -0.218 0.000 1.104 94 I HN 0.192 nan 8.210 nan 0.000 0.439 95 Y N 2.066 122.091 120.300 -0.458 0.000 2.333 95 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 95 Y C 2.280 178.118 175.900 -0.103 0.000 1.144 95 Y CA 1.731 59.550 58.100 -0.468 0.000 1.228 95 Y CB -0.358 37.452 38.460 -1.083 0.000 0.985 95 Y HN 0.313 nan 8.280 nan 0.000 0.542 96 N N -0.670 117.965 118.700 -0.110 0.000 2.424 96 N HA -0.117 4.623 4.740 0.000 0.000 0.178 96 N C 0.699 176.085 175.510 -0.207 0.000 1.060 96 N CA 0.485 53.503 53.050 -0.053 0.000 0.901 96 N CB -0.008 38.528 38.487 0.081 0.000 0.979 96 N HN 0.387 nan 8.380 nan 0.000 0.451 97 N N 0.293 118.847 118.700 -0.243 0.000 2.236 97 N HA 0.130 4.870 4.740 0.000 0.000 0.196 97 N C -0.185 175.099 175.510 -0.376 0.000 1.114 97 N CA -0.020 52.867 53.050 -0.272 0.000 0.859 97 N CB 1.158 39.520 38.487 -0.209 0.000 0.982 97 N HN 0.194 nan 8.380 nan 0.000 0.493 98 I N 0.948 121.258 120.570 -0.433 0.000 2.664 98 I HA 0.140 4.310 4.170 0.000 0.000 0.308 98 I C 0.605 176.349 176.117 -0.621 0.000 0.984 98 I CA -0.618 60.365 61.300 -0.529 0.000 1.213 98 I CB 0.650 38.358 38.000 -0.485 0.000 1.379 98 I HN -0.046 nan 8.210 nan 0.000 0.501 99 H N 3.250 121.999 119.070 -0.535 0.000 2.964 99 H HA 0.088 4.644 4.556 0.000 0.000 0.328 99 H C -0.322 174.793 175.328 -0.355 0.000 1.030 99 H CA 0.396 56.151 56.048 -0.489 0.000 1.445 99 H CB 0.120 29.609 29.762 -0.455 0.000 1.449 99 H HN 0.446 nan 8.280 nan 0.000 0.581 100 H N 4.271 123.247 119.070 -0.156 0.000 2.488 100 H HA 0.040 4.596 4.556 0.000 0.000 0.347 100 H C -1.319 173.968 175.328 -0.069 0.000 1.174 100 H CA -2.676 53.322 56.048 -0.083 0.000 1.307 100 H CB 1.066 30.809 29.762 -0.032 0.000 1.517 100 H HN 0.594 nan 8.280 nan 0.000 0.554 101 P HA -0.148 nan 4.420 nan 0.000 0.218 101 P C 1.431 178.727 177.300 -0.008 0.000 1.146 101 P CA 1.354 64.433 63.100 -0.034 0.000 0.813 101 P CB -0.088 31.556 31.700 -0.095 0.000 0.778 102 G N -1.076 107.743 108.800 0.031 0.000 2.848 102 G HA2 -0.138 3.822 3.960 0.000 0.000 0.208 102 G HA3 -0.138 3.822 3.960 0.000 0.000 0.208 102 G C 1.340 176.230 174.900 -0.016 0.000 1.152 102 G CA 0.357 45.468 45.100 0.019 0.000 0.789 102 G HN 0.215 nan 8.290 nan 0.000 0.531 103 K N -0.592 119.780 120.400 -0.047 0.000 2.483 103 K HA 0.411 4.732 4.320 0.000 0.000 0.206 103 K C 0.166 176.626 176.600 -0.233 0.000 1.086 103 K CA -0.218 56.001 56.287 -0.113 0.000 1.052 103 K CB 0.433 32.880 32.500 -0.088 0.000 0.904 103 K HN 0.134 nan 8.250 nan 0.000 0.557 104 L N 1.104 122.230 121.223 -0.161 0.000 2.334 104 L HA 0.496 4.836 4.340 0.000 0.000 0.277 104 L C 0.262 177.080 176.870 -0.088 0.000 1.075 104 L CA -1.004 53.742 54.840 -0.157 0.000 0.804 104 L CB 1.352 43.382 42.059 -0.048 0.000 1.174 104 L HN 0.093 nan 8.230 nan 0.000 0.438 105 A N 3.043 125.824 122.820 -0.065 0.000 2.448 105 A HA 0.249 4.569 4.320 0.000 0.000 0.239 105 A C -0.007 177.577 177.584 -0.000 0.000 1.080 105 A CA -0.384 51.637 52.037 -0.028 0.000 0.779 105 A CB 0.219 19.216 19.000 -0.005 0.000 1.026 105 A HN 0.438 nan 8.150 nan 0.000 0.499 106 V N 1.632 121.546 119.914 -0.000 0.000 2.493 106 V HA 0.410 4.530 4.120 0.000 0.000 0.292 106 V C 1.507 177.608 176.094 0.011 0.000 1.016 106 V CA 1.874 64.180 62.300 0.010 0.000 1.097 106 V CB -0.121 31.709 31.823 0.011 0.000 0.947 106 V HN 1.902 nan 8.190 nan 0.000 0.479 107 G N 3.930 112.738 108.800 0.013 0.000 2.184 107 G HA2 -0.066 3.894 3.960 0.000 0.000 0.206 107 G HA3 -0.066 3.894 3.960 0.000 0.000 0.206 107 G C 0.358 175.243 174.900 -0.025 0.000 0.995 107 G CA -0.002 45.102 45.100 0.006 0.000 0.651 107 G HN 1.414 nan 8.290 nan 0.000 0.511 108 A N 0.417 123.227 122.820 -0.017 0.000 2.440 108 A HA 0.573 4.893 4.320 0.000 0.000 0.251 108 A C -0.262 177.288 177.584 -0.056 0.000 1.089 108 A CA 0.323 52.328 52.037 -0.053 0.000 0.779 108 A CB 0.395 19.472 19.000 0.128 0.000 1.022 108 A HN 0.219 nan 8.150 nan 0.000 0.492 109 D N 0.866 121.169 120.400 -0.161 0.000 2.505 109 D HA 0.502 5.142 4.640 0.000 0.000 0.249 109 D C -1.570 174.749 176.300 0.031 0.000 1.082 109 D CA 0.158 54.084 54.000 -0.124 0.000 0.839 109 D CB 1.665 42.388 40.800 -0.129 0.000 1.317 109 D HN 0.303 nan 8.370 nan 0.000 0.497 110 F N 2.696 122.555 119.950 -0.152 0.000 2.507 110 F HA 0.392 4.919 4.527 0.000 0.000 0.328 110 F C -1.480 174.377 175.800 0.094 0.000 1.136 110 F CA -0.873 57.224 58.000 0.163 0.000 0.930 110 F CB 0.718 39.841 39.000 0.206 0.000 1.166 110 F HN 0.162 nan 8.300 nan 0.000 0.436 111 Y N 3.909 124.230 120.300 0.035 0.000 2.420 111 Y HA 0.537 5.087 4.550 0.000 0.000 0.334 111 Y C -0.197 175.915 175.900 0.353 0.000 1.094 111 Y CA -0.883 57.328 58.100 0.186 0.000 1.126 111 Y CB 1.776 40.215 38.460 -0.035 0.000 1.217 111 Y HN 0.643 nan 8.280 nan 0.000 0.462 112 C N 5.063 124.790 119.300 0.711 0.000 2.407 112 C HA 0.702 5.162 4.460 0.000 0.000 0.328 112 C C -1.485 173.889 174.990 0.640 0.000 1.137 112 C CA -0.844 58.486 59.018 0.521 0.000 1.390 112 C CB -1.725 26.140 27.740 0.208 0.000 1.989 112 C HN 0.654 nan 8.230 nan 0.000 0.432 113 F N 3.663 123.841 119.950 0.379 0.000 2.563 113 F HA 0.507 5.034 4.527 0.000 0.000 0.316 113 F C 0.585 176.491 175.800 0.176 0.000 1.076 113 F CA -0.788 57.392 58.000 0.300 0.000 0.921 113 F CB 1.459 40.516 39.000 0.095 0.000 1.209 113 F HN 0.386 nan 8.300 nan 0.000 0.462 114 K N 1.852 122.198 120.400 -0.090 0.000 2.550 114 K HA -0.109 4.212 4.320 0.000 0.000 0.280 114 K C 0.267 176.785 176.600 -0.138 0.000 0.987 114 K CA 0.294 56.258 56.287 -0.538 0.000 1.048 114 K CB 0.070 32.218 32.500 -0.587 0.000 0.879 114 K HN 0.694 nan 8.250 nan 0.000 0.491 115 H N 3.542 122.421 119.070 -0.318 0.000 3.125 115 H HA -0.111 4.445 4.556 0.000 0.000 0.310 115 H C 0.173 175.464 175.328 -0.060 0.000 0.980 115 H CA 1.338 57.298 56.048 -0.147 0.000 1.422 115 H CB 0.244 29.887 29.762 -0.199 0.000 1.432 115 H HN 0.631 nan 8.280 nan 0.000 0.577 116 K N 2.589 122.756 120.400 -0.389 0.000 3.548 116 K HA -0.161 4.160 4.320 0.000 0.000 0.296 116 K C -0.497 176.065 176.600 -0.063 0.000 1.324 116 K CA 0.874 56.978 56.287 -0.304 0.000 0.976 116 K CB -0.989 31.260 32.500 -0.419 0.000 1.294 116 K HN 0.533 nan 8.250 nan 0.000 0.464 117 I N 2.345 122.932 120.570 0.027 0.000 2.304 117 I HA 0.101 4.271 4.170 0.000 0.000 0.291 117 I C 0.482 176.609 176.117 0.016 0.000 1.018 117 I CA -0.398 60.945 61.300 0.071 0.000 1.260 117 I CB 1.133 39.219 38.000 0.142 0.000 1.390 117 I HN 0.032 nan 8.210 nan 0.000 0.475 118 E N 8.355 128.479 120.200 -0.127 0.000 2.290 118 E HA 0.155 4.506 4.350 0.000 0.000 0.277 118 E C -2.090 174.097 176.600 -0.689 0.000 1.035 118 E CA -1.609 54.489 56.400 -0.502 0.000 0.873 118 E CB 0.710 30.221 29.700 -0.316 0.000 1.029 118 E HN 0.310 nan 8.360 nan 0.000 0.419 119 P HA 0.141 nan 4.420 nan 0.000 0.231 119 P C -1.189 175.521 177.300 -0.984 0.000 1.811 119 P CA -0.006 62.077 63.100 -1.694 0.000 1.051 119 P CB 0.081 29.985 31.700 -2.994 0.000 1.951 120 K N 0.875 121.068 120.400 -0.345 0.000 2.498 120 K HA 0.265 4.585 4.320 0.000 0.000 0.254 120 K C 0.311 177.030 176.600 0.199 0.000 0.933 120 K CA -0.738 55.519 56.287 -0.049 0.000 0.806 120 K CB 1.389 33.850 32.500 -0.066 0.000 1.301 120 K HN 0.015 nan 8.250 nan 0.000 0.432 121 W N 2.083 123.400 121.300 0.029 0.000 2.387 121 W HA -0.121 4.539 4.660 0.000 0.000 0.272 121 W C 1.227 177.697 176.519 -0.081 0.000 1.224 121 W CA 0.959 58.164 57.345 -0.233 0.000 1.210 121 W CB -0.311 28.912 29.460 -0.395 0.000 1.125 121 W HN 0.671 nan 8.180 nan 0.000 0.572 122 E N -0.062 120.234 120.200 0.160 0.000 2.435 122 E HA -0.068 4.282 4.350 0.000 0.000 0.195 122 E C 0.270 176.916 176.600 0.077 0.000 1.029 122 E CA 0.310 56.775 56.400 0.107 0.000 0.865 122 E CB -0.511 29.236 29.700 0.079 0.000 0.833 122 E HN 0.075 nan 8.360 nan 0.000 0.510 123 D N 2.510 122.957 120.400 0.079 0.000 2.401 123 D HA 0.015 4.655 4.640 0.000 0.000 0.254 123 D C -1.577 174.773 176.300 0.084 0.000 1.192 123 D CA -2.095 51.942 54.000 0.062 0.000 0.885 123 D CB 1.571 42.405 40.800 0.056 0.000 1.147 123 D HN -0.190 nan 8.370 nan 0.000 0.478 124 P HA -0.121 nan 4.420 nan 0.000 0.217 124 P C 1.566 178.904 177.300 0.063 0.000 1.148 124 P CA 0.967 64.098 63.100 0.053 0.000 0.828 124 P CB 0.231 31.951 31.700 0.034 0.000 0.783 125 I N -1.862 118.750 120.570 0.071 0.000 2.546 125 I HA -0.197 3.973 4.170 0.000 0.000 0.255 125 I C 1.833 178.024 176.117 0.122 0.000 1.163 125 I CA 1.123 62.470 61.300 0.077 0.000 1.457 125 I CB -0.377 37.665 38.000 0.069 0.000 1.092 125 I HN 0.023 nan 8.210 nan 0.000 0.434 126 C N 0.234 119.637 119.300 0.172 0.000 2.634 126 C HA 0.262 4.722 4.460 0.000 0.000 0.268 126 C C 2.986 178.129 174.990 0.255 0.000 1.322 126 C CA 0.284 59.469 59.018 0.279 0.000 1.737 126 C CB -0.735 27.245 27.740 0.401 0.000 1.976 126 C HN 0.535 nan 8.230 nan 0.000 0.547 127 A N 2.736 125.648 122.820 0.153 0.000 1.877 127 A HA -0.188 4.132 4.320 0.000 0.000 0.216 127 A C 1.841 179.459 177.584 0.057 0.000 1.186 127 A CA 2.126 54.227 52.037 0.107 0.000 0.620 127 A CB -0.580 18.460 19.000 0.066 0.000 0.822 127 A HN 0.695 nan 8.150 nan 0.000 0.443 128 N N 0.396 119.111 118.700 0.026 0.000 2.362 128 N HA 0.202 4.942 4.740 0.000 0.000 0.204 128 N C 0.552 175.988 175.510 -0.123 0.000 1.166 128 N CA 0.816 53.842 53.050 -0.039 0.000 0.831 128 N CB -0.395 38.077 38.487 -0.024 0.000 1.008 128 N HN 0.325 nan 8.380 nan 0.000 0.472 129 G N -1.655 107.077 108.800 -0.113 0.000 2.828 129 G HA2 0.730 4.690 3.960 0.000 0.000 0.244 129 G HA3 0.730 4.690 3.960 0.000 0.000 0.244 129 G C -0.391 174.032 174.900 -0.794 0.000 1.365 129 G CA -0.309 44.629 45.100 -0.269 0.000 1.041 129 G HN 0.441 nan 8.290 nan 0.000 0.560 130 G N -1.411 106.769 108.800 -1.033 0.000 2.561 130 G HA2 0.598 4.559 3.960 0.000 0.000 0.310 130 G HA3 0.598 4.559 3.960 0.000 0.000 0.310 130 G C -1.549 172.533 174.900 -1.364 0.000 1.292 130 G CA -0.401 43.629 45.100 -1.783 0.000 0.811 130 G HN 0.854 nan 8.290 nan 0.000 0.482 131 K N -0.999 118.575 120.400 -1.377 0.000 2.464 131 K HA 0.540 4.860 4.320 0.000 0.000 0.253 131 K C -1.773 174.583 176.600 -0.406 0.000 0.933 131 K CA -0.987 54.959 56.287 -0.568 0.000 0.801 131 K CB 2.225 34.557 32.500 -0.281 0.000 1.271 131 K HN 0.473 nan 8.250 nan 0.000 0.430 132 W N 1.710 123.147 121.300 0.229 0.000 2.315 132 W HA 0.326 4.986 4.660 0.000 0.000 0.316 132 W C -0.360 176.443 176.519 0.472 0.000 1.211 132 W CA -0.142 57.460 57.345 0.428 0.000 1.201 132 W CB 2.084 31.896 29.460 0.587 0.000 1.184 132 W HN 0.419 nan 8.180 nan 0.000 0.544 133 T N 2.504 117.438 114.554 0.632 0.000 2.848 133 T HA 0.682 5.032 4.350 0.000 0.000 0.285 133 T C -0.669 174.165 174.700 0.224 0.000 0.995 133 T CA -0.632 61.739 62.100 0.452 0.000 0.970 133 T CB 1.348 70.387 68.868 0.285 0.000 0.976 133 T HN 0.464 nan 8.240 nan 0.000 0.441 134 A N 3.646 126.508 122.820 0.070 0.000 2.342 134 A HA 0.790 5.110 4.320 0.000 0.000 0.323 134 A C -0.387 177.111 177.584 -0.143 0.000 1.125 134 A CA -0.889 50.900 52.037 -0.413 0.000 0.785 134 A CB 0.805 19.215 19.000 -0.984 0.000 1.221 134 A HN 0.747 nan 8.150 nan 0.000 0.463 135 N N 0.730 119.313 118.700 -0.196 0.000 2.362 135 N HA 0.577 5.318 4.740 0.000 0.000 0.298 135 N C -1.774 173.489 175.510 -0.412 0.000 1.048 135 N CA 0.100 53.090 53.050 -0.101 0.000 0.858 135 N CB 1.627 40.134 38.487 0.033 0.000 1.218 135 N HN 0.598 nan 8.380 nan 0.000 0.488 136 Y N 0.293 120.688 120.300 0.159 0.000 2.536 136 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 136 Y C -2.059 173.898 175.900 0.094 0.000 1.000 136 Y CA -2.050 56.130 58.100 0.133 0.000 1.051 136 Y CB 1.541 40.078 38.460 0.128 0.000 1.259 136 Y HN 0.378 nan 8.280 nan 0.000 0.468 137 P HA 0.041 nan 4.420 nan 0.000 0.271 137 P C -0.854 176.535 177.300 0.148 0.000 1.218 137 P CA -0.543 62.648 63.100 0.151 0.000 0.780 137 P CB 0.604 32.376 31.700 0.120 0.000 0.901 138 K N 2.182 122.643 120.400 0.101 0.000 2.477 138 K HA 0.120 4.440 4.320 0.000 0.000 0.275 138 K C 1.319 177.961 176.600 0.069 0.000 1.054 138 K CA 1.745 58.078 56.287 0.076 0.000 1.135 138 K CB -1.293 31.238 32.500 0.053 0.000 0.854 138 K HN 0.744 nan 8.250 nan 0.000 0.484 139 G N 3.815 112.652 108.800 0.061 0.000 2.184 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 139 G C 0.448 175.380 174.900 0.054 0.000 0.975 139 G CA 0.459 45.588 45.100 0.048 0.000 0.642 139 G HN 0.579 nan 8.290 nan 0.000 0.536 140 K N 0.375 120.819 120.400 0.074 0.000 2.455 140 K HA 0.312 4.632 4.320 0.000 0.000 0.206 140 K C 1.695 178.295 176.600 -0.001 0.000 1.027 140 K CA 0.766 57.099 56.287 0.076 0.000 1.113 140 K CB 0.803 33.383 32.500 0.134 0.000 0.850 140 K HN 0.619 nan 8.250 nan 0.000 0.503 141 S N -1.002 114.643 115.700 -0.092 0.000 2.603 141 S HA 0.052 4.522 4.470 0.000 0.000 0.232 141 S C 0.869 175.362 174.600 -0.177 0.000 1.016 141 S CA -0.173 57.781 58.200 -0.411 0.000 0.976 141 S CB 0.348 63.314 63.200 -0.390 0.000 0.921 141 S HN -0.023 nan 8.310 nan 0.000 0.516 142 D N 3.332 123.726 120.400 -0.010 0.000 2.205 142 D HA -0.134 4.506 4.640 0.000 0.000 0.190 142 D C 1.800 178.186 176.300 0.143 0.000 1.002 142 D CA 2.404 56.481 54.000 0.127 0.000 0.848 142 D CB -1.028 39.852 40.800 0.135 0.000 0.975 142 D HN 0.485 nan 8.370 nan 0.000 0.449 143 T N 0.294 114.862 114.554 0.024 0.000 2.778 143 T HA -0.120 4.230 4.350 0.000 0.000 0.269 143 T C 2.131 176.742 174.700 -0.149 0.000 1.050 143 T CA 1.490 63.540 62.100 -0.083 0.000 1.137 143 T CB -0.270 68.464 68.868 -0.223 0.000 0.860 143 T HN 0.023 nan 8.240 nan 0.000 0.468 144 S N -0.197 115.435 115.700 -0.113 0.000 2.406 144 S HA -0.023 4.447 4.470 0.000 0.000 0.228 144 S C 1.519 176.275 174.600 0.259 0.000 1.020 144 S CA 0.392 58.580 58.200 -0.020 0.000 0.965 144 S CB -0.326 62.729 63.200 -0.241 0.000 0.798 144 S HN 0.693 nan 8.310 nan 0.000 0.488 145 W N 1.875 123.206 121.300 0.051 0.000 2.409 145 W HA -0.107 4.553 4.660 0.000 0.000 0.299 145 W C 1.813 178.439 176.519 0.178 0.000 1.203 145 W CA 0.547 57.995 57.345 0.172 0.000 1.298 145 W CB -0.240 29.328 29.460 0.179 0.000 1.127 145 W HN 0.304 nan 8.180 nan 0.000 0.528 146 L N 0.827 122.096 121.223 0.077 0.000 2.017 146 L HA -0.244 4.096 4.340 0.000 0.000 0.208 146 L C 2.286 179.142 176.870 -0.023 0.000 1.073 146 L CA 2.025 56.771 54.840 -0.156 0.000 0.745 146 L CB -1.667 40.381 42.059 -0.018 0.000 0.894 146 L HN -0.040 nan 8.230 nan 0.000 0.432 147 Y N -0.112 120.151 120.300 -0.061 0.000 2.403 147 Y HA -0.136 4.415 4.550 0.000 0.000 0.291 147 Y C 2.594 178.491 175.900 -0.006 0.000 1.143 147 Y CA 1.367 59.452 58.100 -0.026 0.000 1.257 147 Y CB -1.286 37.224 38.460 0.084 0.000 0.984 147 Y HN 0.264 nan 8.280 nan 0.000 0.550 148 T N -0.278 114.403 114.554 0.211 0.000 2.937 148 T HA -0.021 4.329 4.350 0.000 0.000 0.260 148 T C 2.178 176.797 174.700 -0.135 0.000 1.051 148 T CA 0.622 62.864 62.100 0.237 0.000 1.141 148 T CB -0.300 68.838 68.868 0.450 0.000 0.879 148 T HN 0.177 nan 8.240 nan 0.000 0.459 149 L N 0.599 121.596 121.223 -0.376 0.000 2.027 149 L HA -0.011 4.329 4.340 0.000 0.000 0.206 149 L C 2.450 178.897 176.870 -0.704 0.000 1.074 149 L CA 1.154 55.622 54.840 -0.619 0.000 0.745 149 L CB -0.566 41.074 42.059 -0.698 0.000 0.898 149 L HN 0.245 nan 8.230 nan 0.000 0.433 150 L N -0.400 120.453 121.223 -0.617 0.000 1.994 150 L HA -0.203 4.137 4.340 0.000 0.000 0.208 150 L C 2.928 179.488 176.870 -0.518 0.000 1.071 150 L CA 1.229 55.698 54.840 -0.619 0.000 0.745 150 L CB -0.801 40.978 42.059 -0.465 0.000 0.892 150 L HN 0.244 nan 8.230 nan 0.000 0.431 151 A N -0.363 122.183 122.820 -0.456 0.000 1.958 151 A HA -0.283 4.037 4.320 0.000 0.000 0.221 151 A C 2.305 179.709 177.584 -0.300 0.000 1.178 151 A CA 2.171 53.891 52.037 -0.529 0.000 0.642 151 A CB -0.488 18.221 19.000 -0.485 0.000 0.816 151 A HN 0.383 nan 8.150 nan 0.000 0.453 152 M N -0.806 118.654 119.600 -0.233 0.000 2.160 152 M HA 0.006 4.486 4.480 0.000 0.000 0.264 152 M C 2.246 178.327 176.300 -0.366 0.000 1.073 152 M CA 1.702 56.886 55.300 -0.194 0.000 1.142 152 M CB -0.391 31.922 32.600 -0.478 0.000 1.358 152 M HN 0.679 nan 8.290 nan 0.000 0.422 153 I N -2.877 117.292 120.570 -0.668 0.000 2.761 153 I HA 0.091 4.261 4.170 0.000 0.000 0.261 153 I C 1.787 177.769 176.117 -0.225 0.000 1.198 153 I CA 1.256 62.184 61.300 -0.620 0.000 1.482 153 I CB -0.818 36.678 38.000 -0.839 0.000 1.100 153 I HN 0.155 nan 8.210 nan 0.000 0.445 154 G N 0.500 109.139 108.800 -0.268 0.000 2.985 154 G HA2 0.036 3.996 3.960 0.000 0.000 0.209 154 G HA3 0.036 3.996 3.960 0.000 0.000 0.209 154 G C 0.428 175.263 174.900 -0.109 0.000 1.165 154 G CA -0.129 44.858 45.100 -0.189 0.000 0.776 154 G HN 0.481 nan 8.290 nan 0.000 0.541 155 E N -0.248 119.933 120.200 -0.031 0.000 2.269 155 E HA -0.247 4.103 4.350 0.000 0.000 0.223 155 E C 0.889 177.491 176.600 0.003 0.000 1.244 155 E CA 0.698 57.137 56.400 0.065 0.000 0.713 155 E CB -1.716 28.032 29.700 0.080 0.000 1.178 155 E HN 0.671 nan 8.360 nan 0.000 0.370 156 Q N -1.179 118.547 119.800 -0.123 0.000 2.444 156 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 156 Q C 0.136 176.053 176.000 -0.139 0.000 0.948 156 Q CA 0.353 56.004 55.803 -0.255 0.000 0.946 156 Q CB 0.219 28.562 28.738 -0.659 0.000 1.027 156 Q HN 0.202 nan 8.270 nan 0.000 0.513 157 F N 0.590 120.616 119.950 0.127 0.000 2.411 157 F HA 0.099 4.626 4.527 0.000 0.000 0.350 157 F C 1.009 176.870 175.800 0.102 0.000 1.114 157 F CA -0.786 57.319 58.000 0.175 0.000 1.135 157 F CB 1.067 40.160 39.000 0.154 0.000 1.120 157 F HN -0.110 nan 8.300 nan 0.000 0.495 158 D N 0.460 121.020 120.400 0.268 0.000 2.158 158 D HA -0.197 4.443 4.640 0.000 0.000 0.197 158 D C 0.969 177.270 176.300 0.001 0.000 0.995 158 D CA 1.866 55.934 54.000 0.113 0.000 0.846 158 D CB -0.190 40.684 40.800 0.122 0.000 0.941 158 D HN 0.590 nan 8.370 nan 0.000 0.456 159 H N -1.210 117.945 119.070 0.142 0.000 2.507 159 H HA 0.385 4.941 4.556 0.000 0.000 0.281 159 H C 1.608 176.983 175.328 0.079 0.000 1.160 159 H CA -0.146 55.950 56.048 0.080 0.000 0.981 159 H CB 0.415 30.200 29.762 0.038 0.000 1.665 159 H HN 0.036 nan 8.280 nan 0.000 0.554 160 G N -0.157 108.754 108.800 0.184 0.000 2.470 160 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 160 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 160 G C 1.282 176.240 174.900 0.098 0.000 1.121 160 G CA 0.530 45.733 45.100 0.173 0.000 0.766 160 G HN 0.349 nan 8.290 nan 0.000 0.553 161 D N 0.699 121.141 120.400 0.071 0.000 2.190 161 D HA -0.077 4.563 4.640 0.000 0.000 0.200 161 D C 2.248 178.569 176.300 0.036 0.000 0.992 161 D CA 0.764 54.789 54.000 0.041 0.000 0.854 161 D CB 0.073 40.892 40.800 0.032 0.000 0.936 161 D HN 0.263 nan 8.370 nan 0.000 0.462 162 E N -0.095 120.134 120.200 0.050 0.000 2.435 162 E HA 0.051 4.401 4.350 0.000 0.000 0.195 162 E C 0.826 177.440 176.600 0.023 0.000 1.029 162 E CA -0.071 56.351 56.400 0.037 0.000 0.865 162 E CB 0.526 30.250 29.700 0.040 0.000 0.833 162 E HN 0.382 nan 8.360 nan 0.000 0.510 163 I N 0.909 121.481 120.570 0.003 0.000 2.471 163 I HA -0.064 4.106 4.170 0.000 0.000 0.286 163 I C 1.064 177.169 176.117 -0.020 0.000 1.079 163 I CA -0.275 61.012 61.300 -0.023 0.000 1.398 163 I CB 0.931 38.901 38.000 -0.051 0.000 1.403 163 I HN 0.045 nan 8.210 nan 0.000 0.530 164 C N 4.503 123.775 119.300 -0.047 0.000 2.513 164 C HA 0.442 4.902 4.460 0.000 0.000 0.292 164 C C 1.146 175.846 174.990 -0.483 0.000 1.359 164 C CA 0.532 59.470 59.018 -0.134 0.000 1.778 164 C CB 0.041 27.815 27.740 0.056 0.000 2.180 164 C HN 1.008 nan 8.230 nan 0.000 0.509 165 G N -0.823 107.574 108.800 -0.672 0.000 2.323 165 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 165 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 165 G C -2.082 172.513 174.900 -0.508 0.000 1.278 165 G CA 0.327 44.906 45.100 -0.868 0.000 0.860 165 G HN 0.683 nan 8.290 nan 0.000 0.504 166 A N -1.748 120.974 122.820 -0.163 0.000 2.566 166 A HA 1.010 5.330 4.320 0.000 0.000 0.292 166 A C -1.277 176.590 177.584 0.471 0.000 1.112 166 A CA -0.245 51.912 52.037 0.200 0.000 0.707 166 A CB 1.907 21.025 19.000 0.196 0.000 1.302 166 A HN 2.192 nan 8.150 nan 0.000 0.409 167 V N 0.028 120.187 119.914 0.408 0.000 3.087 167 V HA 0.733 4.853 4.120 0.000 0.000 0.306 167 V C -1.551 174.516 176.094 -0.046 0.000 1.187 167 V CA -0.489 61.859 62.300 0.079 0.000 0.999 167 V CB 2.032 33.645 31.823 -0.351 0.000 1.049 167 V HN 1.544 nan 8.190 nan 0.000 0.431 168 V N 5.548 125.190 119.914 -0.452 0.000 2.409 168 V HA 0.649 4.769 4.120 0.000 0.000 0.291 168 V C -0.565 175.398 176.094 -0.218 0.000 1.020 168 V CA -0.377 61.667 62.300 -0.427 0.000 0.848 168 V CB 1.694 32.937 31.823 -0.966 0.000 0.990 168 V HN 1.055 nan 8.190 nan 0.000 0.430 169 N N 5.005 123.664 118.700 -0.069 0.000 2.424 169 N HA 0.586 5.326 4.740 0.000 0.000 0.271 169 N C -1.042 174.479 175.510 0.018 0.000 0.985 169 N CA -0.535 52.506 53.050 -0.015 0.000 0.921 169 N CB 2.152 40.670 38.487 0.051 0.000 1.149 169 N HN 0.436 nan 8.380 nan 0.000 0.492 170 V N 3.110 123.030 119.914 0.010 0.000 2.370 170 V HA 0.479 4.599 4.120 0.000 0.000 0.279 170 V C 0.370 176.483 176.094 0.033 0.000 1.029 170 V CA -0.497 61.817 62.300 0.023 0.000 0.870 170 V CB 0.458 32.286 31.823 0.009 0.000 0.984 170 V HN 0.663 nan 8.190 nan 0.000 0.451 171 R N 2.744 123.272 120.500 0.046 0.000 3.328 171 R HA 0.589 4.929 4.340 0.000 0.000 0.232 171 R C 1.427 177.752 176.300 0.041 0.000 1.606 171 R CA -0.083 56.045 56.100 0.046 0.000 1.025 171 R CB 0.001 30.335 30.300 0.058 0.000 1.701 171 R HN 0.622 nan 8.270 nan 0.000 0.526 172 G N 0.198 109.023 108.800 0.041 0.000 2.705 172 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 172 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 172 G C 1.224 176.146 174.900 0.037 0.000 1.321 172 G CA 1.612 46.733 45.100 0.035 0.000 0.826 172 G HN 0.516 nan 8.290 nan 0.000 0.595 173 R N -0.373 120.152 120.500 0.041 0.000 2.393 173 R HA 0.788 5.129 4.340 0.000 0.000 0.244 173 R C 0.596 176.930 176.300 0.056 0.000 0.920 173 R CA 1.124 57.249 56.100 0.043 0.000 1.076 173 R CB -0.447 29.875 30.300 0.037 0.000 1.119 173 R HN 1.122 nan 8.270 nan 0.000 0.524 174 A N -0.561 122.298 122.820 0.065 0.000 2.602 174 A HA 0.754 5.075 4.320 0.000 0.000 0.290 174 A C -1.584 176.060 177.584 0.100 0.000 1.114 174 A CA -0.666 51.424 52.037 0.088 0.000 0.683 174 A CB 1.244 20.296 19.000 0.086 0.000 1.281 174 A HN 0.313 nan 8.150 nan 0.000 0.416 175 E N 0.216 120.501 120.200 0.143 0.000 2.317 175 E HA 0.520 4.870 4.350 0.000 0.000 0.270 175 E C -1.167 175.569 176.600 0.227 0.000 0.885 175 E CA -0.827 55.667 56.400 0.156 0.000 0.760 175 E CB 2.608 32.395 29.700 0.144 0.000 1.227 175 E HN 0.634 nan 8.360 nan 0.000 0.434 176 K N 1.730 122.251 120.400 0.202 0.000 2.443 176 K HA 0.692 5.012 4.320 0.000 0.000 0.251 176 K C -0.997 175.769 176.600 0.276 0.000 0.972 176 K CA -0.803 55.642 56.287 0.263 0.000 0.833 176 K CB 1.725 34.351 32.500 0.210 0.000 1.317 176 K HN 0.372 nan 8.250 nan 0.000 0.441 177 I N 1.025 121.835 120.570 0.399 0.000 2.545 177 I HA 0.271 4.441 4.170 0.000 0.000 0.292 177 I C -0.931 175.572 176.117 0.644 0.000 1.040 177 I CA -0.732 60.865 61.300 0.495 0.000 1.068 177 I CB 2.438 40.847 38.000 0.681 0.000 1.251 177 I HN 0.630 nan 8.210 nan 0.000 0.424 178 S N 5.937 121.987 115.700 0.583 0.000 2.536 178 S HA 0.626 5.096 4.470 0.000 0.000 0.287 178 S C -0.535 174.312 174.600 0.411 0.000 1.101 178 S CA -0.558 57.995 58.200 0.588 0.000 0.950 178 S CB 1.937 65.491 63.200 0.590 0.000 1.056 178 S HN 0.353 nan 8.310 nan 0.000 0.481 179 I N 2.653 123.322 120.570 0.164 0.000 2.307 179 I HA 0.261 4.431 4.170 0.000 0.000 0.289 179 I C -0.997 175.327 176.117 0.346 0.000 1.021 179 I CA -0.451 60.870 61.300 0.034 0.000 1.224 179 I CB 0.647 38.362 38.000 -0.475 0.000 1.376 179 I HN 0.561 nan 8.210 nan 0.000 0.470 180 W N 6.093 127.426 121.300 0.055 0.000 2.304 180 W HA 0.299 4.959 4.660 0.000 0.000 0.313 180 W C 0.937 177.474 176.519 0.030 0.000 1.323 180 W CA -0.458 56.963 57.345 0.125 0.000 1.223 180 W CB 0.648 30.285 29.460 0.295 0.000 1.237 180 W HN 0.436 nan 8.180 nan 0.000 0.535 181 T N -0.653 114.034 114.554 0.223 0.000 2.883 181 T HA 0.478 4.828 4.350 0.000 0.000 0.284 181 T C 0.647 175.410 174.700 0.104 0.000 1.041 181 T CA -0.813 61.375 62.100 0.146 0.000 1.007 181 T CB 2.521 71.486 68.868 0.162 0.000 1.220 181 T HN 0.391 nan 8.240 nan 0.000 0.552 182 K N -0.396 120.043 120.400 0.064 0.000 2.190 182 K HA 0.245 4.565 4.320 0.000 0.000 0.202 182 K C 0.099 176.696 176.600 -0.005 0.000 1.045 182 K CA 0.061 56.377 56.287 0.048 0.000 0.976 182 K CB 0.342 32.867 32.500 0.041 0.000 0.849 182 K HN 0.510 nan 8.250 nan 0.000 0.468 183 N N 0.829 119.510 118.700 -0.033 0.000 2.776 183 N HA 0.172 4.912 4.740 0.000 0.000 0.245 183 N C -0.353 175.072 175.510 -0.141 0.000 1.121 183 N CA 0.005 53.012 53.050 -0.071 0.000 0.852 183 N CB 1.821 40.285 38.487 -0.038 0.000 1.142 183 N HN 0.163 nan 8.380 nan 0.000 0.514 184 A N 1.138 123.799 122.820 -0.264 0.000 2.019 184 A HA -0.160 4.160 4.320 0.000 0.000 0.219 184 A C 2.051 179.429 177.584 -0.344 0.000 1.164 184 A CA 1.892 53.642 52.037 -0.478 0.000 0.644 184 A CB -0.134 18.102 19.000 -1.273 0.000 0.805 184 A HN 0.535 nan 8.150 nan 0.000 0.449 185 S N -0.359 115.245 115.700 -0.161 0.000 2.562 185 S HA -0.017 4.453 4.470 0.000 0.000 0.221 185 S C 0.876 175.508 174.600 0.054 0.000 0.975 185 S CA 0.385 58.635 58.200 0.083 0.000 0.918 185 S CB -0.474 62.787 63.200 0.100 0.000 0.772 185 S HN 0.434 nan 8.310 nan 0.000 0.531 186 N N 2.754 121.433 118.700 -0.034 0.000 3.103 186 N HA 0.081 4.821 4.740 0.000 0.000 0.305 186 N C 0.860 176.278 175.510 -0.153 0.000 1.232 186 N CA 0.079 53.087 53.050 -0.069 0.000 1.190 186 N CB -0.209 38.238 38.487 -0.068 0.000 1.461 186 N HN 0.652 nan 8.380 nan 0.000 0.538 187 E N 1.720 121.845 120.200 -0.125 0.000 2.095 187 E HA -0.337 4.013 4.350 0.000 0.000 0.212 187 E C 1.442 177.791 176.600 -0.419 0.000 1.044 187 E CA 2.118 58.320 56.400 -0.331 0.000 0.857 187 E CB -0.000 29.590 29.700 -0.183 0.000 0.764 187 E HN 0.619 nan 8.360 nan 0.000 0.462 188 A N 1.026 123.680 122.820 -0.277 0.000 1.859 188 A HA -0.212 4.108 4.320 0.000 0.000 0.217 188 A C 2.491 179.812 177.584 -0.438 0.000 1.198 188 A CA 2.674 54.545 52.037 -0.277 0.000 0.629 188 A CB -1.272 17.621 19.000 -0.178 0.000 0.830 188 A HN 0.503 nan 8.150 nan 0.000 0.446 189 A N -1.300 121.186 122.820 -0.557 0.000 1.940 189 A HA -0.294 4.026 4.320 0.000 0.000 0.221 189 A C 2.115 179.440 177.584 -0.431 0.000 1.190 189 A CA 2.143 53.700 52.037 -0.800 0.000 0.647 189 A CB -0.545 18.256 19.000 -0.332 0.000 0.821 189 A HN 0.588 nan 8.150 nan 0.000 0.457 190 Q N -0.899 118.700 119.800 -0.336 0.000 2.163 190 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 190 Q C 2.340 178.367 176.000 0.046 0.000 0.954 190 Q CA 1.346 57.025 55.803 -0.207 0.000 0.851 190 Q CB -0.702 27.676 28.738 -0.599 0.000 0.928 190 Q HN 0.504 nan 8.270 nan 0.000 0.459 191 V N 1.069 120.894 119.914 -0.147 0.000 2.427 191 V HA -0.192 3.928 4.120 0.000 0.000 0.248 191 V C 2.527 178.530 176.094 -0.151 0.000 1.051 191 V CA 1.772 64.031 62.300 -0.068 0.000 1.048 191 V CB -0.635 31.097 31.823 -0.151 0.000 0.666 191 V HN 0.352 nan 8.190 nan 0.000 0.456 192 S N -0.054 115.548 115.700 -0.163 0.000 2.374 192 S HA -0.206 4.264 4.470 0.000 0.000 0.227 192 S C 1.947 176.511 174.600 -0.060 0.000 1.037 192 S CA 1.909 60.052 58.200 -0.094 0.000 1.024 192 S CB -0.364 62.806 63.200 -0.050 0.000 0.861 192 S HN 0.533 nan 8.310 nan 0.000 0.456 193 I N 0.952 121.478 120.570 -0.072 0.000 2.315 193 I HA -0.060 4.110 4.170 0.000 0.000 0.248 193 I C 2.657 178.660 176.117 -0.191 0.000 1.117 193 I CA 1.169 62.453 61.300 -0.027 0.000 1.404 193 I CB -0.796 37.160 38.000 -0.072 0.000 1.071 193 I HN 0.483 nan 8.210 nan 0.000 0.419 194 G N 0.513 108.933 108.800 -0.633 0.000 2.430 194 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 194 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 194 G C 1.770 176.370 174.900 -0.501 0.000 1.146 194 G CA 0.200 44.581 45.100 -1.198 0.000 0.793 194 G HN 0.275 nan 8.290 nan 0.000 0.537 195 K N -0.121 120.079 120.400 -0.333 0.000 2.067 195 K HA 0.043 4.363 4.320 0.000 0.000 0.203 195 K C 2.562 179.044 176.600 -0.198 0.000 1.048 195 K CA 0.557 56.718 56.287 -0.209 0.000 0.954 195 K CB -0.171 32.236 32.500 -0.155 0.000 0.737 195 K HN 0.234 nan 8.250 nan 0.000 0.444 196 Q N -0.322 119.355 119.800 -0.205 0.000 2.135 196 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 196 Q C 1.836 177.513 176.000 -0.539 0.000 0.981 196 Q CA 1.549 57.076 55.803 -0.459 0.000 0.856 196 Q CB -0.105 28.442 28.738 -0.318 0.000 0.902 196 Q HN 0.388 nan 8.270 nan 0.000 0.425 197 W N 1.363 122.544 121.300 -0.198 0.000 2.409 197 W HA -0.073 4.587 4.660 0.000 0.000 0.299 197 W C 1.613 178.144 176.519 0.020 0.000 1.203 197 W CA 1.023 58.417 57.345 0.083 0.000 1.298 197 W CB -0.115 29.461 29.460 0.193 0.000 1.127 197 W HN -0.082 nan 8.180 nan 0.000 0.528 198 K N 0.067 120.407 120.400 -0.100 0.000 2.211 198 K HA -0.240 4.081 4.320 0.000 0.000 0.204 198 K C 2.013 178.587 176.600 -0.043 0.000 1.047 198 K CA 1.783 57.995 56.287 -0.124 0.000 0.935 198 K CB -0.291 32.178 32.500 -0.052 0.000 0.728 198 K HN 0.373 nan 8.250 nan 0.000 0.452 199 E N 0.274 120.408 120.200 -0.109 0.000 2.033 199 E HA -0.146 4.204 4.350 0.000 0.000 0.189 199 E C 1.639 178.267 176.600 0.047 0.000 0.979 199 E CA 0.786 57.125 56.400 -0.102 0.000 0.802 199 E CB -0.063 29.480 29.700 -0.263 0.000 0.763 199 E HN 0.113 nan 8.360 nan 0.000 0.449 200 F N 1.248 121.254 119.950 0.093 0.000 2.202 200 F HA -0.095 4.432 4.527 0.000 0.000 0.301 200 F C 2.243 178.168 175.800 0.208 0.000 1.082 200 F CA 0.864 58.938 58.000 0.124 0.000 1.313 200 F CB -0.400 38.692 39.000 0.153 0.000 1.024 200 F HN 0.114 nan 8.300 nan 0.000 0.495 201 L N -1.319 120.081 121.223 0.295 0.000 2.354 201 L HA -0.017 4.323 4.340 0.000 0.000 0.212 201 L C 0.633 177.626 176.870 0.205 0.000 1.091 201 L CA 0.557 55.526 54.840 0.215 0.000 0.828 201 L CB -0.124 41.905 42.059 -0.050 0.000 0.973 201 L HN 0.080 nan 8.230 nan 0.000 0.461 202 D N -0.434 120.064 120.400 0.164 0.000 2.800 202 D HA -0.260 4.380 4.640 0.000 0.000 0.232 202 D C -0.365 176.009 176.300 0.123 0.000 1.137 202 D CA 0.466 54.540 54.000 0.124 0.000 0.718 202 D CB -0.750 40.127 40.800 0.129 0.000 1.084 202 D HN 0.184 nan 8.370 nan 0.000 0.432 203 Y N 1.126 121.406 120.300 -0.033 0.000 2.402 203 Y HA 0.200 4.750 4.550 0.000 0.000 0.333 203 Y C 1.349 177.209 175.900 -0.068 0.000 1.076 203 Y CA 0.244 58.299 58.100 -0.075 0.000 1.299 203 Y CB 0.466 38.821 38.460 -0.175 0.000 1.197 203 Y HN -0.057 nan 8.280 nan 0.000 0.517 204 N N 4.206 122.614 118.700 -0.487 0.000 2.187 204 N HA 0.083 4.823 4.740 0.000 0.000 0.212 204 N C -0.683 174.610 175.510 -0.361 0.000 1.152 204 N CA 0.204 53.071 53.050 -0.305 0.000 0.872 204 N CB 0.590 38.952 38.487 -0.208 0.000 1.025 204 N HN 0.736 nan 8.380 nan 0.000 0.514 205 E N -0.509 119.314 120.200 -0.629 0.000 2.370 205 E HA 0.320 4.671 4.350 0.000 0.000 0.259 205 E C -0.266 176.293 176.600 -0.069 0.000 0.947 205 E CA -0.803 55.385 56.400 -0.353 0.000 0.809 205 E CB 1.007 30.471 29.700 -0.393 0.000 1.300 205 E HN 0.017 nan 8.360 nan 0.000 0.419 206 T N -0.909 113.680 114.554 0.059 0.000 2.897 206 T HA 0.540 4.890 4.350 0.000 0.000 0.294 206 T C 0.062 174.934 174.700 0.286 0.000 1.004 206 T CA -0.747 61.450 62.100 0.162 0.000 1.106 206 T CB 0.254 69.195 68.868 0.121 0.000 0.949 206 T HN 0.483 nan 8.240 nan 0.000 0.520 207 M N 1.159 120.947 119.600 0.313 0.000 2.465 207 M HA 0.777 5.257 4.480 0.000 0.000 0.316 207 M C -0.220 176.391 176.300 0.519 0.000 1.121 207 M CA -0.972 54.544 55.300 0.360 0.000 0.934 207 M CB 2.104 34.862 32.600 0.262 0.000 1.692 207 M HN 0.729 nan 8.290 nan 0.000 0.444 208 G N 1.793 110.851 108.800 0.429 0.000 2.400 208 G HA2 0.646 4.606 3.960 0.000 0.000 0.333 208 G HA3 0.646 4.606 3.960 0.000 0.000 0.333 208 G C -2.076 172.908 174.900 0.141 0.000 1.143 208 G CA -0.529 44.760 45.100 0.315 0.000 0.914 208 G HN 0.709 nan 8.290 nan 0.000 0.480 209 F N 2.059 121.716 119.950 -0.488 0.000 2.404 209 F HA 0.590 5.117 4.527 0.000 0.000 0.354 209 F C 0.005 175.543 175.800 -0.436 0.000 1.122 209 F CA -1.166 56.316 58.000 -0.862 0.000 1.080 209 F CB 0.947 39.079 39.000 -1.446 0.000 1.131 209 F HN 0.164 nan 8.300 nan 0.000 0.471 210 I N 7.149 127.271 120.570 -0.748 0.000 2.330 210 I HA 0.174 4.344 4.170 0.000 0.000 0.289 210 I C -0.623 175.046 176.117 -0.747 0.000 1.001 210 I CA -0.773 60.200 61.300 -0.544 0.000 1.193 210 I CB 0.618 38.409 38.000 -0.347 0.000 1.345 210 I HN 0.338 nan 8.210 nan 0.000 0.461 211 F N 5.351 124.844 119.950 -0.761 0.000 2.572 211 F HA 0.023 4.550 4.527 0.000 0.000 0.370 211 F C 1.840 177.245 175.800 -0.659 0.000 1.103 211 F CA 0.194 57.793 58.000 -0.669 0.000 1.286 211 F CB 0.014 38.767 39.000 -0.413 0.000 1.105 211 F HN 0.458 nan 8.300 nan 0.000 0.583 212 H N 1.178 119.904 119.070 -0.574 0.000 2.387 212 H HA -0.155 4.401 4.556 0.000 0.000 0.299 212 H C 1.844 176.701 175.328 -0.784 0.000 1.090 212 H CA 1.778 57.288 56.048 -0.897 0.000 1.332 212 H CB -0.348 28.925 29.762 -0.816 0.000 1.386 212 H HN 0.652 nan 8.280 nan 0.000 0.516 213 D N 0.468 120.695 120.400 -0.289 0.000 2.106 213 D HA -0.147 4.494 4.640 0.000 0.000 0.191 213 D C 1.557 177.695 176.300 -0.271 0.000 0.997 213 D CA 1.556 55.426 54.000 -0.218 0.000 0.834 213 D CB -0.051 40.709 40.800 -0.066 0.000 0.956 213 D HN 0.221 nan 8.370 nan 0.000 0.448 214 D N -0.643 119.610 120.400 -0.244 0.000 2.219 214 D HA -0.060 4.580 4.640 0.000 0.000 0.205 214 D C 1.843 177.955 176.300 -0.313 0.000 0.970 214 D CA 1.069 54.916 54.000 -0.255 0.000 0.851 214 D CB -0.328 40.316 40.800 -0.260 0.000 0.943 214 D HN 0.313 nan 8.370 nan 0.000 0.488 215 A N 1.620 124.158 122.820 -0.471 0.000 1.872 215 A HA -0.160 4.160 4.320 0.000 0.000 0.214 215 A C 2.166 179.382 177.584 -0.614 0.000 1.187 215 A CA 1.328 53.029 52.037 -0.559 0.000 0.614 215 A CB -0.401 18.122 19.000 -0.795 0.000 0.826 215 A HN 0.266 nan 8.150 nan 0.000 0.442 216 R N 0.257 120.249 120.500 -0.846 0.000 2.115 216 R HA -0.021 4.319 4.340 0.000 0.000 0.230 216 R C 0.349 176.541 176.300 -0.180 0.000 1.111 216 R CA 1.059 56.891 56.100 -0.447 0.000 0.976 216 R CB -0.355 29.750 30.300 -0.325 0.000 0.870 216 R HN 0.422 nan 8.270 nan 0.000 0.445 223 K N 1.430 121.741 120.400 -0.149 0.000 2.185 223 K HA 0.802 5.122 4.320 0.000 0.000 0.240 223 K C -0.169 176.328 176.600 -0.171 0.000 0.983 223 K CA -0.357 55.849 56.287 -0.134 0.000 0.873 223 K CB 0.587 33.013 32.500 -0.123 0.000 1.118 223 K HN 0.869 nan 8.250 nan 0.000 0.441 224 N N 1.013 119.640 118.700 -0.121 0.000 2.442 224 N HA 0.170 4.910 4.740 0.000 0.000 0.265 224 N C 0.403 175.821 175.510 -0.154 0.000 1.138 224 N CA -0.292 52.690 53.050 -0.114 0.000 0.956 224 N CB 1.296 39.776 38.487 -0.012 0.000 1.067 224 N HN 0.640 nan 8.380 nan 0.000 0.474 225 K N 1.781 122.017 120.400 -0.273 0.000 2.137 225 K HA 0.080 4.400 4.320 0.000 0.000 0.202 225 K C -0.576 175.901 176.600 -0.206 0.000 1.052 225 K CA 1.041 57.070 56.287 -0.430 0.000 0.961 225 K CB 0.258 32.227 32.500 -0.885 0.000 0.741 225 K HN 0.457 nan 8.250 nan 0.000 0.452 226 Y N -0.910 119.421 120.300 0.052 0.000 2.468 226 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 226 Y C -0.599 175.412 175.900 0.186 0.000 1.021 226 Y CA -1.872 56.289 58.100 0.102 0.000 1.079 226 Y CB 1.680 40.180 38.460 0.066 0.000 1.226 226 Y HN -0.428 nan 8.280 nan 0.000 0.460 227 V N 3.287 123.478 119.914 0.461 0.000 2.733 227 V HA 0.709 4.829 4.120 0.000 0.000 0.306 227 V C -0.544 175.778 176.094 0.381 0.000 1.084 227 V CA -0.877 61.678 62.300 0.425 0.000 0.905 227 V CB 1.802 33.769 31.823 0.241 0.000 1.010 227 V HN 0.706 nan 8.190 nan 0.000 0.424 228 V N 0.000 120.132 119.914 0.364 0.000 2.409 228 V HA 0.000 4.120 4.120 0.000 0.000 0.244 228 V CA 0.000 62.391 62.300 0.151 0.000 1.235 228 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556