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 3cqr_1_B DATA FIRST_RESID 82 DATA SEQUENCE FPAPDPSVLV QNFNISDFNG KWYITSGLNP TFDAFDcQLH EFHTEGDNKL DATA SEQUENCE VGNISWRIKT LDSGFFTRSA VQKFVQDPNQ PGVLYNHDNE YLHYQDDWYI DATA SEQUENCE LSSKIENKPE DYIFVYYRGR NDAWDGYGGA VVYTRSSVLP NSIIPELEKA DATA SEQUENCE AKSIGRDFST FIRTDNTcGP 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 82 F HA 0.000 nan 4.527 nan 0.000 0.279 82 F C 0.000 175.836 175.800 0.061 0.000 0.967 82 F CA 0.000 58.026 58.000 0.043 0.000 1.383 82 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 83 P HA 0.399 nan 4.420 nan 0.000 0.274 83 P C 0.013 177.386 177.300 0.123 0.000 1.231 83 P CA -0.255 62.904 63.100 0.097 0.000 0.790 83 P CB 0.861 32.576 31.700 0.024 0.000 0.951 84 A N 3.583 126.417 122.820 0.023 0.000 2.511 84 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 84 A C -1.850 175.614 177.584 -0.200 0.000 1.069 84 A CA -0.721 51.225 52.037 -0.152 0.000 0.763 84 A CB -1.344 17.604 19.000 -0.086 0.000 1.001 84 A HN 0.435 nan 8.150 nan 0.000 0.498 85 P HA 0.120 nan 4.420 nan 0.000 0.274 85 P C -0.460 176.744 177.300 -0.160 0.000 1.231 85 P CA -0.509 62.419 63.100 -0.286 0.000 0.790 85 P CB 0.468 31.960 31.700 -0.348 0.000 0.951 86 D N 2.241 122.573 120.400 -0.114 0.000 2.493 86 D HA -0.025 4.615 4.640 -0.000 0.000 0.240 86 D C -1.360 174.920 176.300 -0.035 0.000 1.142 86 D CA -1.210 52.755 54.000 -0.058 0.000 0.872 86 D CB 0.554 41.321 40.800 -0.055 0.000 1.173 86 D HN 0.116 nan 8.370 nan 0.000 0.467 87 P HA -0.143 nan 4.420 nan 0.000 0.219 87 P C 1.289 178.597 177.300 0.013 0.000 1.146 87 P CA 1.125 64.243 63.100 0.029 0.000 0.808 87 P CB 0.065 31.791 31.700 0.044 0.000 0.779 88 S N -0.908 114.790 115.700 -0.003 0.000 2.481 88 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 88 S C 1.702 176.292 174.600 -0.017 0.000 0.996 88 S CA 0.998 59.194 58.200 -0.006 0.000 0.942 88 S CB -1.486 61.709 63.200 -0.008 0.000 0.768 88 S HN 0.161 nan 8.310 nan 0.000 0.520 89 V N -0.875 119.019 119.914 -0.034 0.000 3.608 89 V HA 0.445 4.565 4.120 -0.000 0.000 0.269 89 V C 0.563 176.627 176.094 -0.050 0.000 1.245 89 V CA -0.272 61.997 62.300 -0.052 0.000 1.138 89 V CB -0.891 30.878 31.823 -0.090 0.000 0.841 89 V HN 0.423 nan 8.190 nan 0.000 0.451 90 L N 1.687 122.894 121.223 -0.025 0.000 2.439 90 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 90 L C 0.516 177.378 176.870 -0.013 0.000 1.153 90 L CA -0.809 54.021 54.840 -0.017 0.000 0.808 90 L CB 1.392 43.465 42.059 0.024 0.000 1.126 90 L HN 0.218 nan 8.230 nan 0.000 0.460 91 V N -0.039 119.861 119.914 -0.024 0.000 2.694 91 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 91 V C 0.824 176.933 176.094 0.024 0.000 1.054 91 V CA -0.181 62.121 62.300 0.003 0.000 1.161 91 V CB 0.465 32.295 31.823 0.012 0.000 0.916 91 V HN 0.820 nan 8.190 nan 0.000 0.490 92 Q N 1.997 121.816 119.800 0.032 0.000 2.408 92 Q HA 0.248 4.587 4.340 -0.000 0.000 0.205 92 Q C -0.005 176.025 176.000 0.049 0.000 0.919 92 Q CA 0.521 56.344 55.803 0.035 0.000 0.932 92 Q CB 0.127 28.879 28.738 0.024 0.000 1.058 92 Q HN 0.904 nan 8.270 nan 0.000 0.517 93 N N -0.300 118.439 118.700 0.066 0.000 2.225 93 N HA 0.454 5.194 4.740 -0.000 0.000 0.298 93 N C -1.624 173.980 175.510 0.158 0.000 1.076 93 N CA -0.355 52.739 53.050 0.074 0.000 0.792 93 N CB 2.279 40.784 38.487 0.031 0.000 1.498 93 N HN -0.079 nan 8.380 nan 0.000 0.474 94 F N 1.548 121.469 119.950 -0.047 0.000 2.651 94 F HA 0.241 4.768 4.527 -0.000 0.000 0.327 94 F C -1.508 174.260 175.800 -0.053 0.000 1.133 94 F CA -0.750 57.210 58.000 -0.067 0.000 1.076 94 F CB 1.235 40.189 39.000 -0.076 0.000 1.315 94 F HN 0.266 nan 8.300 nan 0.000 0.499 95 N N 5.944 124.208 118.700 -0.726 0.000 2.457 95 N HA 0.265 5.005 4.740 -0.000 0.000 0.250 95 N C 0.982 176.086 175.510 -0.676 0.000 0.982 95 N CA -0.510 52.251 53.050 -0.482 0.000 0.941 95 N CB 0.878 39.162 38.487 -0.338 0.000 1.120 95 N HN 0.715 nan 8.380 nan 0.000 0.505 96 I N 0.976 121.399 120.570 -0.245 0.000 2.530 96 I HA -0.165 4.005 4.170 -0.000 0.000 0.257 96 I C 1.616 177.708 176.117 -0.042 0.000 1.179 96 I CA 0.916 62.207 61.300 -0.014 0.000 1.440 96 I CB -0.342 37.720 38.000 0.103 0.000 1.087 96 I HN 0.250 nan 8.210 nan 0.000 0.440 97 S N 0.993 116.630 115.700 -0.106 0.000 2.440 97 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 97 S C 1.494 176.076 174.600 -0.030 0.000 1.010 97 S CA 1.490 59.658 58.200 -0.053 0.000 0.972 97 S CB -0.502 62.658 63.200 -0.067 0.000 0.774 97 S HN 0.559 nan 8.310 nan 0.000 0.501 98 D N 0.319 120.622 120.400 -0.161 0.000 2.310 98 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 98 D C 1.050 177.427 176.300 0.129 0.000 0.965 98 D CA 0.517 54.460 54.000 -0.095 0.000 0.879 98 D CB -0.206 40.400 40.800 -0.324 0.000 0.921 98 D HN 0.326 nan 8.370 nan 0.000 0.510 99 F N 0.858 120.839 119.950 0.053 0.000 2.661 99 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 99 F C 0.971 177.019 175.800 0.413 0.000 1.137 99 F CA -0.229 57.818 58.000 0.079 0.000 1.454 99 F CB -0.538 38.318 39.000 -0.241 0.000 1.103 99 F HN -0.224 nan 8.300 nan 0.000 0.577 100 N N 0.280 119.267 118.700 0.478 0.000 2.395 100 N HA 0.361 5.101 4.740 -0.000 0.000 0.246 100 N C 0.576 176.335 175.510 0.414 0.000 1.246 100 N CA 1.481 54.764 53.050 0.388 0.000 0.879 100 N CB 0.303 38.906 38.487 0.192 0.000 1.098 100 N HN 0.404 nan 8.380 nan 0.000 0.444 101 G N 1.650 110.651 108.800 0.335 0.000 2.568 101 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 101 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 101 G C -1.082 173.913 174.900 0.158 0.000 1.321 101 G CA -0.490 44.713 45.100 0.170 0.000 0.893 101 G HN 0.666 nan 8.290 nan 0.000 0.569 102 K N -0.281 120.076 120.400 -0.070 0.000 2.258 102 K HA 0.496 4.816 4.320 -0.000 0.000 0.284 102 K C -1.057 175.377 176.600 -0.276 0.000 1.051 102 K CA 0.005 56.210 56.287 -0.136 0.000 0.923 102 K CB 1.085 33.479 32.500 -0.177 0.000 1.046 102 K HN 0.427 nan 8.250 nan 0.000 0.474 103 W N 1.970 123.280 121.300 0.017 0.000 3.022 103 W HA 0.319 4.979 4.660 -0.000 0.000 0.335 103 W C -0.868 175.690 176.519 0.066 0.000 1.133 103 W CA -0.646 56.821 57.345 0.203 0.000 1.219 103 W CB 1.137 30.902 29.460 0.508 0.000 1.409 103 W HN 0.417 nan 8.180 nan 0.000 0.507 104 Y N 2.742 123.388 120.300 0.577 0.000 2.360 104 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 104 Y C 0.437 176.571 175.900 0.390 0.000 1.039 104 Y CA -0.988 57.348 58.100 0.394 0.000 1.109 104 Y CB 1.025 39.628 38.460 0.238 0.000 1.201 104 Y HN 0.062 nan 8.280 nan 0.000 0.458 105 I N 3.180 123.998 120.570 0.414 0.000 2.322 105 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 105 I C 0.627 176.840 176.117 0.160 0.000 1.060 105 I CA 0.101 61.497 61.300 0.159 0.000 1.309 105 I CB 0.821 38.834 38.000 0.021 0.000 1.415 105 I HN 0.809 nan 8.210 nan 0.000 0.492 106 T N 0.001 114.640 114.554 0.142 0.000 3.044 106 T HA 0.190 4.540 4.350 -0.000 0.000 0.260 106 T C 0.415 175.169 174.700 0.090 0.000 1.019 106 T CA -0.367 61.803 62.100 0.118 0.000 0.921 106 T CB 0.369 69.317 68.868 0.132 0.000 1.053 106 T HN 0.450 nan 8.240 nan 0.000 0.533 107 S N -1.010 114.746 115.700 0.093 0.000 2.552 107 S HA 0.699 5.169 4.470 -0.000 0.000 0.272 107 S C -1.227 173.483 174.600 0.184 0.000 1.150 107 S CA -0.200 58.087 58.200 0.145 0.000 0.849 107 S CB 1.377 64.734 63.200 0.261 0.000 1.113 107 S HN 0.863 nan 8.310 nan 0.000 0.458 108 G N 1.522 110.431 108.800 0.182 0.000 2.742 108 G HA2 0.484 4.444 3.960 -0.000 0.000 0.296 108 G HA3 0.484 4.444 3.960 -0.000 0.000 0.296 108 G C -0.150 174.566 174.900 -0.307 0.000 1.436 108 G CA -0.543 44.584 45.100 0.046 0.000 0.928 108 G HN 0.786 nan 8.290 nan 0.000 0.520 109 L N 0.776 121.604 121.223 -0.659 0.000 2.095 109 L HA 0.358 4.698 4.340 -0.000 0.000 0.204 109 L C 0.843 177.510 176.870 -0.339 0.000 1.080 109 L CA 1.383 55.651 54.840 -0.954 0.000 0.759 109 L CB 0.036 41.594 42.059 -0.835 0.000 0.914 109 L HN 0.483 nan 8.230 nan 0.000 0.439 110 N N 0.493 119.091 118.700 -0.169 0.000 2.813 110 N HA 0.283 5.023 4.740 -0.000 0.000 0.282 110 N C -2.586 172.918 175.510 -0.010 0.000 1.748 110 N CA -1.654 51.375 53.050 -0.035 0.000 0.860 110 N CB 0.228 38.724 38.487 0.015 0.000 1.204 110 N HN 0.192 nan 8.380 nan 0.000 0.490 111 P HA 0.174 nan 4.420 nan 0.000 0.270 111 P C 0.051 177.331 177.300 -0.033 0.000 1.223 111 P CA -0.085 62.992 63.100 -0.039 0.000 0.785 111 P CB 0.843 32.503 31.700 -0.066 0.000 0.923 112 T N -2.317 112.194 114.554 -0.071 0.000 2.870 112 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 112 T C 1.009 175.648 174.700 -0.103 0.000 1.000 112 T CA -0.641 61.354 62.100 -0.174 0.000 0.982 112 T CB 0.351 69.046 68.868 -0.288 0.000 1.249 112 T HN 0.280 nan 8.240 nan 0.000 0.589 113 F N -0.706 119.265 119.950 0.034 0.000 2.802 113 F HA 0.350 4.877 4.527 -0.000 0.000 0.300 113 F C 0.812 176.642 175.800 0.050 0.000 1.168 113 F CA -0.590 57.438 58.000 0.045 0.000 1.433 113 F CB -1.042 37.982 39.000 0.041 0.000 1.115 113 F HN 0.301 nan 8.300 nan 0.000 0.582 114 D N 1.000 121.484 120.400 0.140 0.000 2.336 114 D HA 0.216 4.856 4.640 -0.000 0.000 0.228 114 D C 2.098 178.426 176.300 0.046 0.000 1.120 114 D CA 0.580 54.656 54.000 0.126 0.000 0.839 114 D CB 0.172 41.019 40.800 0.078 0.000 0.932 114 D HN 0.354 nan 8.370 nan 0.000 0.509 115 A N -0.139 122.672 122.820 -0.015 0.000 1.978 115 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 115 A C 1.366 178.719 177.584 -0.384 0.000 1.170 115 A CA 1.045 52.942 52.037 -0.234 0.000 0.636 115 A CB -0.555 18.220 19.000 -0.374 0.000 0.810 115 A HN 0.223 nan 8.150 nan 0.000 0.448 116 F N 0.226 120.219 119.950 0.072 0.000 2.664 116 F HA 0.188 4.715 4.527 -0.000 0.000 0.303 116 F C 0.187 176.021 175.800 0.058 0.000 1.092 116 F CA -0.923 57.114 58.000 0.061 0.000 1.305 116 F CB 0.089 39.119 39.000 0.050 0.000 1.054 116 F HN 0.021 nan 8.300 nan 0.000 0.565 117 D N -0.350 120.146 120.400 0.160 0.000 2.371 117 D HA -0.040 4.600 4.640 -0.000 0.000 0.242 117 D C 0.074 176.428 176.300 0.091 0.000 1.218 117 D CA -0.305 53.763 54.000 0.114 0.000 0.945 117 D CB 0.779 41.628 40.800 0.082 0.000 1.137 117 D HN 0.011 nan 8.370 nan 0.000 0.464 118 c N 1.527 120.171 118.600 0.074 0.000 2.517 118 c HA -0.043 4.527 4.570 -0.000 0.000 0.403 118 c C 1.030 175.141 174.090 0.036 0.000 1.467 118 c CA -0.008 56.367 56.329 0.075 0.000 1.542 118 c CB -0.923 41.620 42.510 0.056 0.000 2.482 118 c HN 0.295 nan 8.230 nan 0.000 0.610 119 Q N 3.833 123.690 119.800 0.096 0.000 2.201 119 Q HA 0.178 4.518 4.340 -0.000 0.000 0.217 119 Q C -0.067 175.962 176.000 0.048 0.000 0.860 119 Q CA -0.202 55.647 55.803 0.075 0.000 0.984 119 Q CB 0.261 29.095 28.738 0.161 0.000 1.095 119 Q HN 0.818 nan 8.270 nan 0.000 0.477 120 L N 2.141 123.326 121.223 -0.063 0.000 2.410 120 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 120 L C -0.617 176.008 176.870 -0.409 0.000 1.144 120 L CA 0.500 55.175 54.840 -0.275 0.000 0.863 120 L CB 0.196 42.096 42.059 -0.264 0.000 1.140 120 L HN 0.107 nan 8.230 nan 0.000 0.463 121 H N 4.321 123.314 119.070 -0.128 0.000 2.589 121 H HA 0.330 4.886 4.556 -0.000 0.000 0.351 121 H C -1.160 173.946 175.328 -0.371 0.000 1.074 121 H CA -0.661 55.219 56.048 -0.280 0.000 1.203 121 H CB 1.942 31.468 29.762 -0.392 0.000 1.558 121 H HN 0.636 nan 8.280 nan 0.000 0.522 122 E N 3.449 123.492 120.200 -0.262 0.000 2.145 122 E HA 0.331 4.681 4.350 -0.000 0.000 0.270 122 E C -1.192 175.311 176.600 -0.162 0.000 0.906 122 E CA -0.540 55.778 56.400 -0.137 0.000 0.761 122 E CB 0.802 30.474 29.700 -0.048 0.000 1.116 122 E HN 0.234 nan 8.360 nan 0.000 0.408 123 F N 2.137 122.227 119.950 0.233 0.000 2.483 123 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 123 F C 0.067 176.002 175.800 0.225 0.000 1.064 123 F CA -0.716 57.396 58.000 0.186 0.000 0.986 123 F CB 1.434 40.517 39.000 0.137 0.000 1.218 123 F HN 0.534 nan 8.300 nan 0.000 0.484 124 H N -0.829 118.408 119.070 0.278 0.000 2.679 124 H HA 0.419 4.975 4.556 -0.000 0.000 0.360 124 H C -0.906 174.504 175.328 0.137 0.000 1.105 124 H CA -0.456 55.695 56.048 0.172 0.000 1.196 124 H CB 1.559 31.389 29.762 0.113 0.000 1.636 124 H HN 0.577 nan 8.280 nan 0.000 0.531 125 T N 3.770 118.132 114.554 -0.321 0.000 2.907 125 T HA 0.114 4.464 4.350 -0.000 0.000 0.298 125 T C -0.325 174.126 174.700 -0.415 0.000 1.017 125 T CA -0.137 61.805 62.100 -0.262 0.000 1.118 125 T CB 0.325 69.094 68.868 -0.165 0.000 0.948 125 T HN 0.608 nan 8.240 nan 0.000 0.531 126 E N 2.055 122.179 120.200 -0.127 0.000 2.149 126 E HA 0.484 4.834 4.350 -0.000 0.000 0.255 126 E C 0.733 177.315 176.600 -0.030 0.000 0.888 126 E CA -0.330 56.049 56.400 -0.036 0.000 0.742 126 E CB 0.967 30.704 29.700 0.061 0.000 1.164 126 E HN 0.941 nan 8.360 nan 0.000 0.422 127 G N 3.956 112.734 108.800 -0.036 0.000 2.550 127 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.277 127 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.277 127 G C 0.634 175.516 174.900 -0.030 0.000 1.190 127 G CA 0.555 45.641 45.100 -0.023 0.000 0.971 127 G HN 0.650 nan 8.290 nan 0.000 0.559 128 D N 0.520 120.909 120.400 -0.019 0.000 2.162 128 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 128 D C 1.728 178.021 176.300 -0.012 0.000 0.964 128 D CA 1.703 55.693 54.000 -0.017 0.000 0.847 128 D CB -0.049 40.745 40.800 -0.011 0.000 0.988 128 D HN 0.560 nan 8.370 nan 0.000 0.480 129 N N -0.700 117.996 118.700 -0.007 0.000 2.240 129 N HA 0.118 4.858 4.740 -0.000 0.000 0.240 129 N C -0.861 174.651 175.510 0.004 0.000 1.277 129 N CA -0.264 52.788 53.050 0.004 0.000 0.873 129 N CB 0.394 38.886 38.487 0.007 0.000 1.222 129 N HN 0.018 nan 8.380 nan 0.000 0.507 130 K N 0.599 120.995 120.400 -0.006 0.000 2.371 130 K HA 0.467 4.786 4.320 -0.000 0.000 0.251 130 K C -1.647 174.947 176.600 -0.010 0.000 0.934 130 K CA -0.871 55.412 56.287 -0.007 0.000 0.798 130 K CB 2.691 35.185 32.500 -0.010 0.000 1.204 130 K HN -0.007 nan 8.250 nan 0.000 0.427 131 L N 2.952 124.168 121.223 -0.012 0.000 2.385 131 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 131 L C -1.138 175.754 176.870 0.036 0.000 0.990 131 L CA -0.721 54.101 54.840 -0.031 0.000 0.821 131 L CB 1.923 43.860 42.059 -0.203 0.000 1.279 131 L HN 0.477 nan 8.230 nan 0.000 0.412 132 V N 1.688 121.678 119.914 0.128 0.000 2.914 132 V HA 1.116 5.236 4.120 -0.000 0.000 0.314 132 V C -0.204 176.054 176.094 0.274 0.000 1.084 132 V CA 0.175 62.576 62.300 0.169 0.000 0.963 132 V CB 1.265 33.181 31.823 0.155 0.000 1.025 132 V HN 0.998 nan 8.190 nan 0.000 0.432 133 G N 1.492 110.430 108.800 0.231 0.000 2.682 133 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 133 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 133 G C -1.772 173.202 174.900 0.124 0.000 1.425 133 G CA -0.989 44.229 45.100 0.197 0.000 0.807 133 G HN 0.729 nan 8.290 nan 0.000 0.482 134 N N -0.172 118.580 118.700 0.087 0.000 2.456 134 N HA 0.657 5.397 4.740 -0.000 0.000 0.288 134 N C 0.032 175.605 175.510 0.106 0.000 1.059 134 N CA -0.351 52.746 53.050 0.078 0.000 0.946 134 N CB 1.731 40.246 38.487 0.047 0.000 1.150 134 N HN 0.705 nan 8.380 nan 0.000 0.479 135 I N -2.174 118.460 120.570 0.106 0.000 3.294 135 I HA 0.753 4.923 4.170 -0.000 0.000 0.311 135 I C -0.230 175.960 176.117 0.121 0.000 1.111 135 I CA -1.012 60.360 61.300 0.120 0.000 0.976 135 I CB 2.126 40.198 38.000 0.120 0.000 1.260 135 I HN 0.397 nan 8.210 nan 0.000 0.474 136 S N 0.042 115.818 115.700 0.128 0.000 2.570 136 S HA 0.650 5.120 4.470 -0.000 0.000 0.286 136 S C -1.685 173.043 174.600 0.214 0.000 1.099 136 S CA -0.565 57.735 58.200 0.167 0.000 0.913 136 S CB 1.610 64.885 63.200 0.126 0.000 1.085 136 S HN 0.943 nan 8.310 nan 0.000 0.480 137 W N 1.746 123.068 121.300 0.037 0.000 2.785 137 W HA 0.762 5.422 4.660 -0.000 0.000 0.333 137 W C -0.950 175.612 176.519 0.072 0.000 1.062 137 W CA -0.704 56.664 57.345 0.039 0.000 1.233 137 W CB 1.501 30.985 29.460 0.040 0.000 1.413 137 W HN 0.835 nan 8.180 nan 0.000 0.489 138 R N 6.247 126.485 120.500 -0.437 0.000 2.574 138 R HA 0.537 4.877 4.340 -0.000 0.000 0.288 138 R C -0.837 175.073 176.300 -0.650 0.000 1.004 138 R CA -0.878 55.011 56.100 -0.352 0.000 0.895 138 R CB 1.926 32.141 30.300 -0.142 0.000 1.191 138 R HN 0.600 nan 8.270 nan 0.000 0.444 139 I N -1.340 118.935 120.570 -0.492 0.000 2.530 139 I HA 0.584 4.754 4.170 -0.000 0.000 0.297 139 I C -0.870 175.255 176.117 0.013 0.000 1.011 139 I CA -0.958 60.180 61.300 -0.268 0.000 1.107 139 I CB 2.159 40.034 38.000 -0.210 0.000 1.285 139 I HN 0.269 nan 8.210 nan 0.000 0.436 140 K N 4.230 124.642 120.400 0.020 0.000 2.307 140 K HA 0.484 4.804 4.320 -0.000 0.000 0.263 140 K C -0.215 176.438 176.600 0.088 0.000 0.973 140 K CA -0.621 55.711 56.287 0.075 0.000 0.846 140 K CB 2.010 34.534 32.500 0.040 0.000 1.100 140 K HN 0.854 nan 8.250 nan 0.000 0.438 141 T N -0.954 113.672 114.554 0.120 0.000 2.910 141 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 141 T C 1.274 176.025 174.700 0.085 0.000 0.989 141 T CA -0.904 61.275 62.100 0.131 0.000 0.968 141 T CB 0.542 69.549 68.868 0.232 0.000 1.135 141 T HN 0.402 nan 8.240 nan 0.000 0.562 142 L N 0.532 121.801 121.223 0.078 0.000 2.376 142 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 142 L C 1.537 178.433 176.870 0.044 0.000 1.133 142 L CA 0.982 55.853 54.840 0.052 0.000 0.816 142 L CB -0.601 41.486 42.059 0.047 0.000 0.933 142 L HN 0.780 nan 8.230 nan 0.000 0.449 143 D N -1.834 118.596 120.400 0.050 0.000 2.328 143 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 143 D C 1.207 177.525 176.300 0.030 0.000 1.066 143 D CA 0.760 54.782 54.000 0.036 0.000 0.861 143 D CB 0.029 40.850 40.800 0.034 0.000 0.912 143 D HN 0.239 nan 8.370 nan 0.000 0.521 144 S N -3.102 112.621 115.700 0.038 0.000 3.084 144 S HA -0.171 4.299 4.470 -0.000 0.000 0.277 144 S C 0.963 175.599 174.600 0.060 0.000 1.295 144 S CA 0.647 58.872 58.200 0.042 0.000 1.170 144 S CB -2.287 60.930 63.200 0.029 0.000 1.412 144 S HN 0.728 nan 8.310 nan 0.000 0.669 145 G N 0.905 109.725 108.800 0.034 0.000 2.508 145 G HA2 0.710 4.670 3.960 -0.000 0.000 0.278 145 G HA3 0.710 4.670 3.960 -0.000 0.000 0.278 145 G C -0.296 174.629 174.900 0.042 0.000 1.389 145 G CA -0.483 44.607 45.100 -0.017 0.000 1.050 145 G HN 1.476 nan 8.290 nan 0.000 0.522 146 F N -3.460 116.302 119.950 -0.313 0.000 2.713 146 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 146 F C -2.036 173.378 175.800 -0.642 0.000 1.141 146 F CA -2.182 55.656 58.000 -0.271 0.000 0.939 146 F CB 1.387 40.297 39.000 -0.149 0.000 1.325 146 F HN 0.331 nan 8.300 nan 0.000 0.453 147 F N 0.272 120.314 119.950 0.154 0.000 2.565 147 F HA 0.734 5.261 4.527 -0.000 0.000 0.313 147 F C 0.050 176.127 175.800 0.462 0.000 1.091 147 F CA -0.764 57.349 58.000 0.189 0.000 0.915 147 F CB 2.417 41.563 39.000 0.244 0.000 1.208 147 F HN 0.837 nan 8.300 nan 0.000 0.453 148 T N 2.372 117.294 114.554 0.613 0.000 2.896 148 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 148 T C -1.524 173.471 174.700 0.493 0.000 1.108 148 T CA -0.607 61.855 62.100 0.604 0.000 1.004 148 T CB 1.820 70.948 68.868 0.433 0.000 1.159 148 T HN 0.785 nan 8.240 nan 0.000 0.499 149 R N 1.155 121.930 120.500 0.458 0.000 2.680 149 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 149 R C -1.112 175.294 176.300 0.177 0.000 1.026 149 R CA -0.580 55.635 56.100 0.192 0.000 0.889 149 R CB 2.055 32.310 30.300 -0.075 0.000 1.241 149 R HN 0.657 nan 8.270 nan 0.000 0.463 150 S N 0.653 116.408 115.700 0.091 0.000 2.601 150 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 150 S C -0.811 173.818 174.600 0.049 0.000 1.305 150 S CA 0.131 58.378 58.200 0.078 0.000 1.022 150 S CB 1.226 64.454 63.200 0.048 0.000 0.940 150 S HN 0.618 nan 8.310 nan 0.000 0.525 151 A N 2.753 125.614 122.820 0.068 0.000 2.567 151 A HA 0.795 5.115 4.320 -0.000 0.000 0.289 151 A C -1.544 176.075 177.584 0.059 0.000 1.177 151 A CA -0.588 51.478 52.037 0.048 0.000 0.694 151 A CB 1.162 20.200 19.000 0.064 0.000 1.292 151 A HN 0.674 nan 8.150 nan 0.000 0.425 152 V N 0.836 120.779 119.914 0.048 0.000 2.540 152 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 152 V C -0.341 175.774 176.094 0.035 0.000 1.035 152 V CA -0.397 61.930 62.300 0.045 0.000 0.873 152 V CB 1.566 33.405 31.823 0.026 0.000 0.992 152 V HN 0.873 nan 8.190 nan 0.000 0.428 153 Q N 4.119 123.944 119.800 0.041 0.000 2.322 153 Q HA 0.540 4.880 4.340 -0.000 0.000 0.265 153 Q C -1.155 174.794 176.000 -0.085 0.000 0.985 153 Q CA -0.714 55.072 55.803 -0.028 0.000 0.849 153 Q CB 1.502 30.262 28.738 0.036 0.000 1.274 153 Q HN 0.667 nan 8.270 nan 0.000 0.449 154 K N 3.657 123.918 120.400 -0.231 0.000 2.345 154 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 154 K C -1.260 175.101 176.600 -0.397 0.000 0.934 154 K CA -0.475 55.699 56.287 -0.188 0.000 0.801 154 K CB 1.513 33.943 32.500 -0.118 0.000 1.137 154 K HN 0.414 nan 8.250 nan 0.000 0.424 155 F N 1.167 120.941 119.950 -0.292 0.000 2.450 155 F HA 0.382 4.909 4.527 -0.000 0.000 0.332 155 F C 0.036 175.704 175.800 -0.221 0.000 1.093 155 F CA -0.986 56.806 58.000 -0.346 0.000 1.003 155 F CB 1.855 40.509 39.000 -0.576 0.000 1.151 155 F HN 0.108 nan 8.300 nan 0.000 0.474 156 V N 4.357 124.264 119.914 -0.011 0.000 2.495 156 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 156 V C -0.499 175.605 176.094 0.016 0.000 1.031 156 V CA -0.513 61.790 62.300 0.005 0.000 0.871 156 V CB 1.597 33.414 31.823 -0.010 0.000 0.988 156 V HN 0.838 nan 8.190 nan 0.000 0.432 157 Q N 4.373 124.177 119.800 0.008 0.000 2.364 157 Q HA 0.096 4.436 4.340 -0.000 0.000 0.267 157 Q C -0.078 175.934 176.000 0.021 0.000 0.999 157 Q CA -0.118 55.676 55.803 -0.015 0.000 0.886 157 Q CB 0.722 29.480 28.738 0.032 0.000 1.243 157 Q HN 0.853 nan 8.270 nan 0.000 0.415 158 D N 4.282 124.663 120.400 -0.030 0.000 2.390 158 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 158 D C -1.664 174.677 176.300 0.069 0.000 1.144 158 D CA -1.549 52.511 54.000 0.100 0.000 0.880 158 D CB 1.286 42.115 40.800 0.049 0.000 1.182 158 D HN 0.451 nan 8.370 nan 0.000 0.451 159 P HA -0.024 nan 4.420 nan 0.000 0.233 159 P C 0.398 177.725 177.300 0.045 0.000 1.167 159 P CA 0.564 63.693 63.100 0.049 0.000 0.770 159 P CB 0.567 32.291 31.700 0.039 0.000 0.837 160 N N -0.747 117.987 118.700 0.056 0.000 2.348 160 N HA 0.049 4.789 4.740 -0.000 0.000 0.183 160 N C 0.524 176.064 175.510 0.049 0.000 1.094 160 N CA 0.388 53.468 53.050 0.049 0.000 0.885 160 N CB 0.376 38.895 38.487 0.053 0.000 1.065 160 N HN 0.291 nan 8.380 nan 0.000 0.472 161 Q N 0.621 120.453 119.800 0.052 0.000 2.558 161 Q HA 0.293 4.633 4.340 -0.000 0.000 0.252 161 Q C -2.060 173.953 176.000 0.022 0.000 1.015 161 Q CA -1.647 54.182 55.803 0.043 0.000 0.720 161 Q CB 2.214 30.987 28.738 0.057 0.000 1.215 161 Q HN 0.006 nan 8.270 nan 0.000 0.500 162 P HA -0.124 nan 4.420 nan 0.000 0.222 162 P C 1.096 178.429 177.300 0.055 0.000 1.147 162 P CA 0.941 64.085 63.100 0.074 0.000 0.790 162 P CB 0.293 32.061 31.700 0.114 0.000 0.780 163 G N -1.032 107.761 108.800 -0.010 0.000 2.920 163 G HA2 0.115 4.074 3.960 -0.000 0.000 0.208 163 G HA3 0.115 4.074 3.960 -0.000 0.000 0.208 163 G C 0.082 174.885 174.900 -0.161 0.000 1.159 163 G CA 0.093 45.118 45.100 -0.125 0.000 0.784 163 G HN 0.165 nan 8.290 nan 0.000 0.535 164 V N 1.058 120.864 119.914 -0.180 0.000 2.417 164 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 164 V C -0.666 175.116 176.094 -0.521 0.000 1.024 164 V CA -0.726 61.337 62.300 -0.395 0.000 0.861 164 V CB 1.605 33.218 31.823 -0.349 0.000 0.985 164 V HN 0.051 nan 8.190 nan 0.000 0.436 165 L N 5.352 126.234 121.223 -0.568 0.000 2.381 165 L HA 0.646 4.985 4.340 -0.000 0.000 0.268 165 L C -1.114 175.506 176.870 -0.416 0.000 0.997 165 L CA -0.424 54.159 54.840 -0.429 0.000 0.818 165 L CB 1.865 43.817 42.059 -0.178 0.000 1.310 165 L HN 0.476 nan 8.230 nan 0.000 0.416 166 Y N 0.808 121.072 120.300 -0.059 0.000 2.393 166 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 166 Y C 0.194 175.860 175.900 -0.390 0.000 0.988 166 Y CA -0.809 57.145 58.100 -0.243 0.000 1.078 166 Y CB 1.755 39.864 38.460 -0.584 0.000 1.203 166 Y HN 0.576 nan 8.280 nan 0.000 0.453 167 N N 3.010 121.509 118.700 -0.336 0.000 2.682 167 N HA 0.225 4.965 4.740 -0.000 0.000 0.252 167 N C -0.721 174.661 175.510 -0.214 0.000 1.081 167 N CA -0.143 52.509 53.050 -0.662 0.000 0.844 167 N CB 0.500 38.033 38.487 -1.590 0.000 1.167 167 N HN 0.951 nan 8.380 nan 0.000 0.523 168 H N 1.846 120.702 119.070 -0.357 0.000 2.367 168 H HA 0.050 4.606 4.556 -0.000 0.000 0.304 168 H C 0.041 175.161 175.328 -0.348 0.000 1.023 168 H CA 0.031 55.894 56.048 -0.307 0.000 1.342 168 H CB 0.543 30.181 29.762 -0.208 0.000 1.486 168 H HN 0.523 nan 8.280 nan 0.000 0.596 169 D N -0.022 120.292 120.400 -0.144 0.000 2.930 169 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 169 D C 0.261 176.412 176.300 -0.248 0.000 1.130 169 D CA 1.794 55.664 54.000 -0.215 0.000 0.959 169 D CB -1.168 39.466 40.800 -0.276 0.000 1.034 169 D HN 0.500 nan 8.370 nan 0.000 0.373 170 N N -0.346 118.165 118.700 -0.316 0.000 2.235 170 N HA 0.225 4.965 4.740 -0.000 0.000 0.209 170 N C 0.712 176.085 175.510 -0.229 0.000 1.122 170 N CA 0.458 53.318 53.050 -0.317 0.000 0.845 170 N CB 0.616 38.721 38.487 -0.636 0.000 1.004 170 N HN 0.320 nan 8.380 nan 0.000 0.499 171 E N -0.206 119.841 120.200 -0.255 0.000 3.296 171 E HA -0.444 3.906 4.350 -0.000 0.000 0.422 171 E C 0.172 176.472 176.600 -0.500 0.000 1.557 171 E CA 1.989 58.189 56.400 -0.333 0.000 1.302 171 E CB -1.002 28.504 29.700 -0.323 0.000 1.497 171 E HN 0.315 nan 8.360 nan 0.000 0.467 172 Y N 0.155 120.269 120.300 -0.310 0.000 2.274 172 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 172 Y C 2.227 177.908 175.900 -0.365 0.000 1.145 172 Y CA 1.667 59.577 58.100 -0.317 0.000 1.203 172 Y CB -0.175 38.206 38.460 -0.132 0.000 0.984 172 Y HN 0.231 nan 8.280 nan 0.000 0.533 173 L N -1.734 119.474 121.223 -0.025 0.000 2.240 173 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 173 L C -0.028 177.013 176.870 0.284 0.000 1.106 173 L CA 0.563 55.535 54.840 0.220 0.000 0.793 173 L CB -0.873 41.438 42.059 0.420 0.000 0.927 173 L HN 0.316 nan 8.230 nan 0.000 0.446 174 H N -1.077 118.109 119.070 0.193 0.000 2.702 174 H HA -0.197 4.359 4.556 -0.000 0.000 0.328 174 H C -0.835 174.601 175.328 0.179 0.000 1.111 174 H CA 0.623 56.739 56.048 0.113 0.000 1.109 174 H CB -1.834 27.995 29.762 0.112 0.000 1.606 174 H HN 0.545 nan 8.280 nan 0.000 0.399 175 Y N -2.183 118.139 120.300 0.037 0.000 2.656 175 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 175 Y C -1.396 174.451 175.900 -0.089 0.000 1.179 175 Y CA -1.377 56.708 58.100 -0.025 0.000 1.050 175 Y CB 1.439 39.862 38.460 -0.062 0.000 1.308 175 Y HN 0.198 nan 8.280 nan 0.000 0.456 176 Q N 1.338 121.077 119.800 -0.103 0.000 2.356 176 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 176 Q C -2.046 173.978 176.000 0.039 0.000 1.058 176 Q CA -1.021 54.654 55.803 -0.213 0.000 0.802 176 Q CB 2.873 31.352 28.738 -0.431 0.000 1.303 176 Q HN 0.666 nan 8.270 nan 0.000 0.444 177 D N 1.379 121.817 120.400 0.065 0.000 2.757 177 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 177 D C -1.497 174.968 176.300 0.275 0.000 1.168 177 D CA -0.355 53.766 54.000 0.202 0.000 0.870 177 D CB 1.397 42.320 40.800 0.205 0.000 1.411 177 D HN 0.306 nan 8.370 nan 0.000 0.525 178 D N 2.641 123.260 120.400 0.365 0.000 2.362 178 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 178 D C -0.465 176.026 176.300 0.317 0.000 1.050 178 D CA -0.284 53.881 54.000 0.274 0.000 0.839 178 D CB 1.015 41.960 40.800 0.243 0.000 1.283 178 D HN 0.276 nan 8.370 nan 0.000 0.477 179 W N 1.567 122.717 121.300 -0.251 0.000 2.573 179 W HA 0.378 5.038 4.660 0.000 0.000 0.326 179 W C -0.690 175.464 176.519 -0.608 0.000 1.049 179 W CA -0.806 56.346 57.345 -0.322 0.000 1.220 179 W CB 0.588 29.777 29.460 -0.452 0.000 1.373 179 W HN 0.225 nan 8.180 nan 0.000 0.507 180 Y N 3.529 123.888 120.300 0.099 0.000 2.326 180 Y HA 0.442 4.992 4.550 -0.000 0.000 0.329 180 Y C 0.042 175.893 175.900 -0.082 0.000 0.973 180 Y CA -0.938 57.177 58.100 0.025 0.000 1.162 180 Y CB 1.036 39.584 38.460 0.147 0.000 1.147 180 Y HN 0.064 nan 8.280 nan 0.000 0.456 181 I N 4.771 125.290 120.570 -0.084 0.000 2.322 181 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 181 I C 0.785 176.816 176.117 -0.143 0.000 1.060 181 I CA 0.304 61.469 61.300 -0.225 0.000 1.309 181 I CB 0.737 38.392 38.000 -0.575 0.000 1.415 181 I HN 0.747 nan 8.210 nan 0.000 0.492 182 L N 3.652 124.780 121.223 -0.158 0.000 2.162 182 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 182 L C 0.932 177.766 176.870 -0.061 0.000 1.086 182 L CA 0.848 55.578 54.840 -0.183 0.000 0.778 182 L CB -0.139 41.635 42.059 -0.475 0.000 0.928 182 L HN 0.600 nan 8.230 nan 0.000 0.446 183 S N -1.571 114.149 115.700 0.035 0.000 2.543 183 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 183 S C -1.255 173.395 174.600 0.084 0.000 1.149 183 S CA -0.466 57.830 58.200 0.160 0.000 0.866 183 S CB 1.834 65.269 63.200 0.392 0.000 1.111 183 S HN 0.031 nan 8.310 nan 0.000 0.457 184 S N 2.253 117.863 115.700 -0.149 0.000 2.542 184 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 184 S C -2.073 172.178 174.600 -0.581 0.000 1.148 184 S CA -0.648 57.211 58.200 -0.569 0.000 0.886 184 S CB 1.476 64.559 63.200 -0.195 0.000 1.109 184 S HN 0.753 nan 8.310 nan 0.000 0.458 185 K N 4.116 124.007 120.400 -0.847 0.000 2.545 185 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 185 K C -1.548 174.959 176.600 -0.155 0.000 0.948 185 K CA -0.675 55.434 56.287 -0.296 0.000 0.827 185 K CB 0.775 33.243 32.500 -0.054 0.000 1.128 185 K HN 0.560 nan 8.250 nan 0.000 0.429 186 I N 4.717 125.241 120.570 -0.077 0.000 2.420 186 I HA 0.203 4.373 4.170 -0.000 0.000 0.282 186 I C -0.055 176.055 176.117 -0.012 0.000 1.019 186 I CA -0.209 61.080 61.300 -0.018 0.000 1.130 186 I CB 1.495 39.471 38.000 -0.038 0.000 1.262 186 I HN 0.820 nan 8.210 nan 0.000 0.454 187 E N 4.086 124.291 120.200 0.008 0.000 2.583 187 E HA 0.172 4.522 4.350 -0.000 0.000 0.213 187 E C -0.222 176.379 176.600 0.002 0.000 0.989 187 E CA -0.164 56.239 56.400 0.005 0.000 0.991 187 E CB 0.339 30.048 29.700 0.015 0.000 1.040 187 E HN 0.511 nan 8.360 nan 0.000 0.481 188 N N 1.888 120.589 118.700 0.001 0.000 2.725 188 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 188 N C -0.683 174.823 175.510 -0.007 0.000 1.031 188 N CA 1.134 54.178 53.050 -0.010 0.000 0.720 188 N CB -0.915 37.563 38.487 -0.014 0.000 0.930 188 N HN 0.257 nan 8.380 nan 0.000 0.543 189 K N -0.484 119.919 120.400 0.005 0.000 2.350 189 K HA 0.386 4.706 4.320 -0.000 0.000 0.241 189 K C -1.696 174.914 176.600 0.016 0.000 0.994 189 K CA -1.983 54.312 56.287 0.012 0.000 0.839 189 K CB 1.592 34.106 32.500 0.025 0.000 1.244 189 K HN -0.304 nan 8.250 nan 0.000 0.443 190 P HA -0.146 nan 4.420 nan 0.000 0.221 190 P C -0.287 177.045 177.300 0.054 0.000 1.145 190 P CA 1.250 64.363 63.100 0.023 0.000 0.795 190 P CB 0.294 32.005 31.700 0.020 0.000 0.775 191 E N -1.232 119.013 120.200 0.075 0.000 2.465 191 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 191 E C 0.004 176.732 176.600 0.214 0.000 1.053 191 E CA 0.022 56.494 56.400 0.121 0.000 0.869 191 E CB -0.628 29.129 29.700 0.096 0.000 0.977 191 E HN 0.275 nan 8.360 nan 0.000 0.483 192 D N 0.803 121.314 120.400 0.186 0.000 2.443 192 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 192 D C -0.270 176.314 176.300 0.473 0.000 1.136 192 D CA 0.493 54.639 54.000 0.244 0.000 0.879 192 D CB 0.300 41.200 40.800 0.168 0.000 1.195 192 D HN 0.106 nan 8.370 nan 0.000 0.443 193 Y N -1.115 119.383 120.300 0.330 0.000 2.638 193 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 193 Y C -1.600 174.356 175.900 0.093 0.000 1.155 193 Y CA -1.246 57.036 58.100 0.304 0.000 1.046 193 Y CB 1.073 39.618 38.460 0.142 0.000 1.303 193 Y HN 0.224 nan 8.280 nan 0.000 0.460 194 I N 3.365 123.931 120.570 -0.007 0.000 2.571 194 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 194 I C -1.715 174.531 176.117 0.216 0.000 1.115 194 I CA -0.657 60.532 61.300 -0.185 0.000 1.045 194 I CB 2.165 39.715 38.000 -0.750 0.000 1.238 194 I HN 0.583 nan 8.210 nan 0.000 0.424 195 F N 7.824 127.820 119.950 0.078 0.000 2.361 195 F HA 0.618 5.145 4.527 -0.000 0.000 0.364 195 F C -0.759 175.051 175.800 0.016 0.000 1.117 195 F CA -1.200 56.867 58.000 0.112 0.000 1.071 195 F CB 1.204 40.298 39.000 0.157 0.000 1.188 195 F HN 0.014 nan 8.300 nan 0.000 0.464 196 V N 7.862 127.953 119.914 0.295 0.000 2.459 196 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 196 V C -1.078 175.050 176.094 0.057 0.000 1.029 196 V CA -0.922 61.358 62.300 -0.034 0.000 0.874 196 V CB 1.535 33.135 31.823 -0.371 0.000 0.985 196 V HN 0.587 nan 8.190 nan 0.000 0.438 197 Y N 6.938 127.175 120.300 -0.104 0.000 2.330 197 Y HA 0.688 5.238 4.550 -0.000 0.000 0.336 197 Y C -0.645 175.337 175.900 0.136 0.000 1.036 197 Y CA -1.182 56.894 58.100 -0.040 0.000 1.125 197 Y CB 1.224 39.632 38.460 -0.086 0.000 1.194 197 Y HN 0.683 nan 8.280 nan 0.000 0.469 198 Y N 3.559 123.600 120.300 -0.431 0.000 2.536 198 Y HA 0.887 5.437 4.550 -0.000 0.000 0.347 198 Y C -1.312 174.355 175.900 -0.388 0.000 1.000 198 Y CA -1.573 56.404 58.100 -0.205 0.000 1.051 198 Y CB 1.592 40.042 38.460 -0.017 0.000 1.259 198 Y HN 0.586 nan 8.280 nan 0.000 0.468 199 R N 1.384 121.922 120.500 0.062 0.000 2.668 199 R HA 0.781 5.121 4.340 -0.000 0.000 0.272 199 R C -1.096 175.318 176.300 0.191 0.000 1.019 199 R CA -1.037 55.065 56.100 0.004 0.000 0.894 199 R CB 2.537 32.880 30.300 0.072 0.000 1.228 199 R HN 1.158 nan 8.270 nan 0.000 0.460 200 G N 0.999 109.890 108.800 0.152 0.000 2.660 200 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 200 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 200 G C -1.664 173.352 174.900 0.194 0.000 1.432 200 G CA -0.871 44.331 45.100 0.170 0.000 0.807 200 G HN 0.605 nan 8.290 nan 0.000 0.485 201 R N -0.354 120.239 120.500 0.155 0.000 2.663 201 R HA 0.669 5.009 4.340 -0.000 0.000 0.267 201 R C -1.354 175.060 176.300 0.189 0.000 1.038 201 R CA -0.941 55.290 56.100 0.219 0.000 0.886 201 R CB 1.816 32.172 30.300 0.094 0.000 1.249 201 R HN 0.766 nan 8.270 nan 0.000 0.463 202 N N 0.071 118.953 118.700 0.303 0.000 3.418 202 N HA 0.159 4.899 4.740 -0.000 0.000 0.316 202 N C -0.465 175.184 175.510 0.231 0.000 1.601 202 N CA -0.626 52.572 53.050 0.246 0.000 0.805 202 N CB 0.206 38.839 38.487 0.244 0.000 1.873 202 N HN 0.535 nan 8.380 nan 0.000 0.615 203 D N -0.096 120.418 120.400 0.191 0.000 2.182 203 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 203 D C 1.400 177.804 176.300 0.174 0.000 0.986 203 D CA 1.843 55.928 54.000 0.142 0.000 0.847 203 D CB -0.231 40.630 40.800 0.100 0.000 0.942 203 D HN 0.650 nan 8.370 nan 0.000 0.467 204 A N -1.118 121.845 122.820 0.239 0.000 2.021 204 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 204 A C 0.335 178.118 177.584 0.332 0.000 1.163 204 A CA 0.307 52.487 52.037 0.238 0.000 0.676 204 A CB 0.266 19.402 19.000 0.226 0.000 0.818 204 A HN 0.274 nan 8.150 nan 0.000 0.453 205 W N -0.418 120.957 121.300 0.126 0.000 3.464 205 W HA 0.420 5.080 4.660 -0.000 0.000 0.292 205 W C -1.792 174.787 176.519 0.099 0.000 1.262 205 W CA -0.653 56.699 57.345 0.011 0.000 1.202 205 W CB 0.915 30.224 29.460 -0.251 0.000 1.334 205 W HN 0.146 nan 8.180 nan 0.000 0.561 206 D N 0.418 120.597 120.400 -0.368 0.000 2.440 206 D HA 0.252 4.892 4.640 -0.000 0.000 0.216 206 D C 1.211 177.098 176.300 -0.688 0.000 1.150 206 D CA 0.256 54.060 54.000 -0.328 0.000 0.832 206 D CB 0.099 40.825 40.800 -0.124 0.000 0.992 206 D HN 0.481 nan 8.370 nan 0.000 0.502 207 G N -0.534 107.161 108.800 -1.841 0.000 3.088 207 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 207 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 207 G C -0.134 174.048 174.900 -1.197 0.000 1.159 207 G CA -0.408 43.637 45.100 -1.758 0.000 0.760 207 G HN 0.150 nan 8.290 nan 0.000 0.550 208 Y N 0.504 120.305 120.300 -0.832 0.000 2.497 208 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 208 Y C 1.095 176.791 175.900 -0.341 0.000 1.199 208 Y CA 0.966 58.902 58.100 -0.273 0.000 1.425 208 Y CB 1.185 39.641 38.460 -0.007 0.000 1.291 208 Y HN 0.221 nan 8.280 nan 0.000 0.562 209 G N -0.610 107.883 108.800 -0.512 0.000 2.320 209 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 209 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 209 G C -0.787 172.854 174.900 -2.099 0.000 1.306 209 G CA -0.066 44.168 45.100 -1.443 0.000 0.836 209 G HN 1.096 nan 8.290 nan 0.000 0.517 210 G N -1.788 105.593 108.800 -2.366 0.000 2.336 210 G HA2 0.796 4.756 3.960 -0.000 0.000 0.286 210 G HA3 0.796 4.756 3.960 -0.000 0.000 0.286 210 G C -1.215 173.144 174.900 -0.902 0.000 1.269 210 G CA 0.851 45.115 45.100 -1.393 0.000 0.873 210 G HN 2.381 nan 8.290 nan 0.000 0.494 211 A N -1.164 121.518 122.820 -0.229 0.000 2.517 211 A HA 0.931 5.251 4.320 -0.000 0.000 0.297 211 A C -0.638 177.154 177.584 0.348 0.000 1.050 211 A CA 0.061 52.225 52.037 0.212 0.000 0.694 211 A CB 1.511 20.805 19.000 0.492 0.000 1.277 211 A HN 2.301 nan 8.150 nan 0.000 0.400 212 V N -0.635 119.501 119.914 0.372 0.000 2.962 212 V HA 0.887 5.007 4.120 -0.000 0.000 0.313 212 V C -0.700 175.492 176.094 0.163 0.000 1.099 212 V CA -0.902 61.502 62.300 0.173 0.000 0.971 212 V CB 1.611 33.339 31.823 -0.158 0.000 1.028 212 V HN 0.836 nan 8.190 nan 0.000 0.430 213 V N 3.570 123.494 119.914 0.017 0.000 2.347 213 V HA 0.445 4.565 4.120 -0.000 0.000 0.280 213 V C -0.848 175.244 176.094 -0.004 0.000 1.021 213 V CA -0.344 61.942 62.300 -0.025 0.000 0.847 213 V CB 0.721 32.447 31.823 -0.161 0.000 0.990 213 V HN 0.816 nan 8.190 nan 0.000 0.444 214 Y N 3.043 123.453 120.300 0.184 0.000 2.316 214 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 214 Y C 1.003 177.197 175.900 0.490 0.000 1.083 214 Y CA -0.381 57.902 58.100 0.305 0.000 1.206 214 Y CB 1.576 40.096 38.460 0.100 0.000 1.195 214 Y HN 0.713 nan 8.280 nan 0.000 0.497 215 T N 0.344 115.375 114.554 0.794 0.000 2.893 215 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 215 T C 0.802 175.896 174.700 0.655 0.000 1.027 215 T CA -1.204 61.313 62.100 0.695 0.000 0.988 215 T CB 1.948 71.049 68.868 0.387 0.000 1.043 215 T HN 0.473 nan 8.240 nan 0.000 0.461 216 R N 0.926 121.605 120.500 0.299 0.000 2.096 216 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 216 R C 1.345 177.770 176.300 0.209 0.000 1.127 216 R CA 0.625 56.710 56.100 -0.024 0.000 0.968 216 R CB -0.774 29.402 30.300 -0.206 0.000 0.861 216 R HN 0.701 nan 8.270 nan 0.000 0.440 217 S N 0.286 116.098 115.700 0.186 0.000 2.580 217 S HA 0.061 4.531 4.470 -0.000 0.000 0.274 217 S C 1.248 175.826 174.600 -0.036 0.000 1.329 217 S CA -0.071 58.177 58.200 0.080 0.000 1.036 217 S CB 1.079 64.306 63.200 0.045 0.000 0.919 217 S HN 0.377 nan 8.310 nan 0.000 0.515 218 S N 2.744 118.184 115.700 -0.433 0.000 2.555 218 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 218 S C 0.270 174.723 174.600 -0.245 0.000 0.978 218 S CA -0.102 57.644 58.200 -0.757 0.000 0.934 218 S CB -0.265 62.389 63.200 -0.911 0.000 0.766 218 S HN 0.447 nan 8.310 nan 0.000 0.533 219 V N 2.108 121.955 119.914 -0.111 0.000 2.444 219 V HA 0.411 4.531 4.120 -0.000 0.000 0.294 219 V C -0.191 175.913 176.094 0.016 0.000 1.022 219 V CA -0.974 61.308 62.300 -0.030 0.000 0.850 219 V CB 1.624 33.430 31.823 -0.027 0.000 0.992 219 V HN 0.506 nan 8.190 nan 0.000 0.426 220 L N 8.333 129.580 121.223 0.040 0.000 2.559 220 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 220 L C -1.958 174.923 176.870 0.019 0.000 1.205 220 L CA -0.749 54.118 54.840 0.046 0.000 0.907 220 L CB 0.907 43.002 42.059 0.060 0.000 1.153 220 L HN 0.461 nan 8.230 nan 0.000 0.490 221 P HA 0.051 nan 4.420 nan 0.000 0.276 221 P C 0.118 177.398 177.300 -0.034 0.000 1.243 221 P CA -0.131 62.966 63.100 -0.004 0.000 0.768 221 P CB 0.632 32.338 31.700 0.010 0.000 0.856 222 N N 2.407 121.096 118.700 -0.018 0.000 2.132 222 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 222 N C 1.383 176.864 175.510 -0.049 0.000 1.015 222 N CA 2.071 55.107 53.050 -0.024 0.000 0.864 222 N CB 0.021 38.503 38.487 -0.009 0.000 1.006 222 N HN 0.462 nan 8.380 nan 0.000 0.430 223 S N 0.646 116.322 115.700 -0.041 0.000 2.469 223 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 223 S C 1.986 176.537 174.600 -0.082 0.000 0.998 223 S CA 0.868 59.043 58.200 -0.042 0.000 0.957 223 S CB -0.614 62.578 63.200 -0.012 0.000 0.764 223 S HN 0.580 nan 8.310 nan 0.000 0.514 224 I N -2.201 118.279 120.570 -0.150 0.000 3.860 224 I HA 0.314 4.484 4.170 -0.000 0.000 0.319 224 I C 1.757 177.630 176.117 -0.407 0.000 1.279 224 I CA -0.061 61.063 61.300 -0.293 0.000 1.220 224 I CB -0.342 37.376 38.000 -0.470 0.000 1.027 224 I HN 0.100 nan 8.210 nan 0.000 0.428 225 I N 2.189 122.573 120.570 -0.310 0.000 2.163 225 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 225 I C -0.209 175.724 176.117 -0.307 0.000 1.085 225 I CA 1.654 62.739 61.300 -0.358 0.000 1.347 225 I CB -1.763 36.154 38.000 -0.139 0.000 1.044 225 I HN 0.222 nan 8.210 nan 0.000 0.408 226 P HA -0.195 nan 4.420 nan 0.000 0.215 226 P C 1.465 178.678 177.300 -0.144 0.000 1.157 226 P CA 1.430 64.454 63.100 -0.126 0.000 0.874 226 P CB -0.043 31.613 31.700 -0.074 0.000 0.790 227 E N -1.001 119.102 120.200 -0.160 0.000 2.110 227 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 227 E C 1.956 178.452 176.600 -0.174 0.000 0.988 227 E CA 0.904 57.236 56.400 -0.113 0.000 0.804 227 E CB -0.836 28.846 29.700 -0.030 0.000 0.745 227 E HN 0.150 nan 8.360 nan 0.000 0.458 228 L N 1.386 122.349 121.223 -0.433 0.000 2.046 228 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 228 L C 2.118 178.752 176.870 -0.393 0.000 1.077 228 L CA 1.560 56.020 54.840 -0.633 0.000 0.747 228 L CB -0.921 40.249 42.059 -1.482 0.000 0.896 228 L HN 0.136 nan 8.230 nan 0.000 0.432 229 E N -0.651 119.351 120.200 -0.331 0.000 2.077 229 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 229 E C 2.170 178.752 176.600 -0.030 0.000 0.989 229 E CA 1.346 57.688 56.400 -0.095 0.000 0.800 229 E CB -0.086 29.586 29.700 -0.047 0.000 0.746 229 E HN 0.383 nan 8.360 nan 0.000 0.452 230 K N 0.793 121.168 120.400 -0.043 0.000 2.057 230 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 230 K C 2.137 178.739 176.600 0.003 0.000 1.049 230 K CA 1.201 57.480 56.287 -0.013 0.000 0.931 230 K CB -0.106 32.385 32.500 -0.015 0.000 0.714 230 K HN 0.085 nan 8.250 nan 0.000 0.440 231 A N 1.086 123.926 122.820 0.033 0.000 1.877 231 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 231 A C 2.367 179.950 177.584 -0.002 0.000 1.186 231 A CA 1.923 53.979 52.037 0.031 0.000 0.620 231 A CB -0.968 18.129 19.000 0.160 0.000 0.822 231 A HN 0.497 nan 8.150 nan 0.000 0.443 232 A N -0.401 122.498 122.820 0.130 0.000 1.902 232 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 232 A C 2.095 179.716 177.584 0.062 0.000 1.181 232 A CA 2.312 54.438 52.037 0.148 0.000 0.623 232 A CB -0.448 18.679 19.000 0.211 0.000 0.818 232 A HN 0.460 nan 8.150 nan 0.000 0.443 233 K N 0.538 120.963 120.400 0.040 0.000 2.097 233 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 233 K C 2.247 178.834 176.600 -0.022 0.000 1.049 233 K CA 1.600 57.897 56.287 0.016 0.000 0.933 233 K CB -0.290 32.217 32.500 0.013 0.000 0.717 233 K HN 0.612 nan 8.250 nan 0.000 0.442 234 S N 0.439 116.113 115.700 -0.044 0.000 2.442 234 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 234 S C 1.508 176.035 174.600 -0.121 0.000 1.007 234 S CA 1.175 59.330 58.200 -0.075 0.000 0.965 234 S CB -0.717 62.434 63.200 -0.081 0.000 0.773 234 S HN 0.480 nan 8.310 nan 0.000 0.504 235 I N -3.358 117.120 120.570 -0.153 0.000 3.877 235 I HA 0.649 4.819 4.170 -0.000 0.000 0.332 235 I C 1.091 177.128 176.117 -0.134 0.000 1.525 235 I CA -0.141 61.027 61.300 -0.221 0.000 1.146 235 I CB -0.132 37.601 38.000 -0.444 0.000 1.137 235 I HN 0.254 nan 8.210 nan 0.000 0.424 236 G N 1.617 110.376 108.800 -0.068 0.000 2.147 236 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 236 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 236 G C 0.184 175.090 174.900 0.011 0.000 1.005 236 G CA -0.164 44.918 45.100 -0.030 0.000 0.713 236 G HN 0.402 nan 8.290 nan 0.000 0.515 237 R N -0.150 120.382 120.500 0.052 0.000 2.893 237 R HA 0.741 5.081 4.340 -0.000 0.000 0.245 237 R C -0.927 175.473 176.300 0.166 0.000 1.192 237 R CA -0.799 55.389 56.100 0.147 0.000 1.077 237 R CB 0.921 31.388 30.300 0.279 0.000 1.253 237 R HN 0.305 nan 8.270 nan 0.000 0.505 238 D N -0.449 120.092 120.400 0.234 0.000 2.788 238 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 238 D C -0.001 176.436 176.300 0.227 0.000 1.236 238 D CA -0.550 53.559 54.000 0.182 0.000 0.898 238 D CB 0.765 41.636 40.800 0.119 0.000 1.401 238 D HN 0.301 nan 8.370 nan 0.000 0.549 239 F N 3.325 123.235 119.950 -0.066 0.000 2.269 239 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 239 F C 2.184 177.927 175.800 -0.095 0.000 1.082 239 F CA 1.855 59.636 58.000 -0.364 0.000 1.360 239 F CB -0.101 38.624 39.000 -0.459 0.000 1.041 239 F HN 0.441 nan 8.300 nan 0.000 0.512 240 S N -1.147 114.506 115.700 -0.079 0.000 2.469 240 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 240 S C 1.951 176.512 174.600 -0.064 0.000 0.998 240 S CA 1.308 59.443 58.200 -0.108 0.000 0.957 240 S CB -1.519 61.677 63.200 -0.007 0.000 0.764 240 S HN 0.578 nan 8.310 nan 0.000 0.514 241 T N -1.680 112.906 114.554 0.054 0.000 3.088 241 T HA 0.257 4.607 4.350 -0.000 0.000 0.259 241 T C 0.376 175.139 174.700 0.105 0.000 1.122 241 T CA -0.411 61.744 62.100 0.091 0.000 1.095 241 T CB -0.788 68.152 68.868 0.120 0.000 0.930 241 T HN 0.379 nan 8.240 nan 0.000 0.508 242 F N 1.113 120.898 119.950 -0.276 0.000 2.471 242 F HA 0.401 4.928 4.527 -0.000 0.000 0.353 242 F C 0.912 176.573 175.800 -0.232 0.000 1.113 242 F CA -1.495 56.347 58.000 -0.263 0.000 1.262 242 F CB 0.590 39.316 39.000 -0.457 0.000 1.146 242 F HN 0.072 nan 8.300 nan 0.000 0.578 243 I N 4.086 124.652 120.570 -0.007 0.000 2.696 243 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 243 I C -0.246 175.866 176.117 -0.008 0.000 1.129 243 I CA -0.312 60.980 61.300 -0.013 0.000 1.410 243 I CB 0.209 38.187 38.000 -0.038 0.000 1.399 243 I HN 0.481 nan 8.210 nan 0.000 0.579 244 R N 4.775 125.284 120.500 0.016 0.000 2.393 244 R HA 0.338 4.678 4.340 -0.000 0.000 0.315 244 R C -0.900 175.447 176.300 0.080 0.000 0.952 244 R CA -0.514 55.609 56.100 0.039 0.000 0.842 244 R CB 1.452 31.774 30.300 0.037 0.000 1.163 244 R HN 0.678 nan 8.270 nan 0.000 0.450 245 T N -1.005 113.577 114.554 0.047 0.000 3.141 245 T HA 0.312 4.662 4.350 -0.000 0.000 0.377 245 T C -0.477 174.282 174.700 0.098 0.000 1.258 245 T CA -0.957 61.175 62.100 0.053 0.000 1.263 245 T CB 0.643 69.389 68.868 -0.203 0.000 1.066 245 T HN 0.166 nan 8.240 nan 0.000 0.546 246 D N 2.549 123.025 120.400 0.127 0.000 2.225 246 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 246 D C 0.547 176.888 176.300 0.068 0.000 1.052 246 D CA -0.180 53.862 54.000 0.071 0.000 0.909 246 D CB 0.768 41.599 40.800 0.051 0.000 1.186 246 D HN 0.460 nan 8.370 nan 0.000 0.431 247 N N 0.401 119.097 118.700 -0.006 0.000 2.727 247 N HA -0.178 4.561 4.740 -0.000 0.000 0.249 247 N C 0.729 176.272 175.510 0.054 0.000 1.048 247 N CA 0.531 53.572 53.050 -0.015 0.000 0.714 247 N CB -1.382 37.101 38.487 -0.007 0.000 0.959 247 N HN 0.385 nan 8.380 nan 0.000 0.544 248 T N -1.861 112.747 114.554 0.090 0.000 3.035 248 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 248 T C 1.481 176.258 174.700 0.128 0.000 1.109 248 T CA 1.193 63.383 62.100 0.149 0.000 1.119 248 T CB 0.056 69.016 68.868 0.154 0.000 0.900 248 T HN 0.623 nan 8.240 nan 0.000 0.503 249 c N 0.882 119.553 118.600 0.117 0.000 2.906 249 c HA 0.575 5.145 4.570 -0.000 0.000 0.274 249 c C 1.524 175.658 174.090 0.073 0.000 1.257 249 c CA -1.185 55.211 56.329 0.111 0.000 1.695 249 c CB -0.916 41.695 42.510 0.169 0.000 1.958 249 c HN 0.533 nan 8.230 nan 0.000 0.619 250 G N 1.057 109.888 108.800 0.052 0.000 2.932 250 G HA2 0.755 4.715 3.960 -0.000 0.000 0.283 250 G HA3 0.755 4.715 3.960 -0.000 0.000 0.283 250 G C -2.579 172.328 174.900 0.012 0.000 1.336 250 G CA -0.466 44.645 45.100 0.019 0.000 1.056 250 G HN 0.188 nan 8.290 nan 0.000 0.522 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.100 63.100 0.000 0.000 0.800 251 P CB 0.000 31.699 31.700 -0.002 0.000 0.726