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 1jhc_1_A DATA FIRST_RESID 75 DATA SEQUENCE GLPLVGRVAA GEPLLAQQHI EGHYQVDPSL FKPNADFLLR VSGMAMKDIG DATA SEQUENCE IMDGDLLAVH KTQDVRNGQV VVARIDDEVT VKRLKKQGNK VELLPENSEF DATA SEQUENCE KPIVVDLRQQ SFTIEGLAVG VIRNGDWLVP 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 75 G C 0.000 175.044 174.900 0.240 0.000 0.946 75 G CA 0.000 45.197 45.100 0.162 0.000 0.502 76 L N 2.541 123.894 121.223 0.216 0.000 2.453 76 L HA 0.298 4.639 4.340 0.002 0.000 0.272 76 L C -1.701 175.253 176.870 0.140 0.000 1.182 76 L CA -1.270 53.690 54.840 0.200 0.000 0.858 76 L CB 0.658 42.821 42.059 0.173 0.000 1.120 76 L HN 0.285 nan 8.230 nan 0.000 0.474 77 P HA 0.092 nan 4.420 nan 0.000 0.275 77 P C -0.944 176.321 177.300 -0.058 0.000 1.227 77 P CA -0.533 62.388 63.100 -0.299 0.000 0.781 77 P CB 1.582 33.160 31.700 -0.204 0.000 0.906 78 L N 4.968 126.134 121.223 -0.095 0.000 2.265 78 L HA 0.289 4.630 4.340 0.002 0.000 0.289 78 L C -0.781 176.108 176.870 0.031 0.000 1.033 78 L CA -0.561 54.320 54.840 0.069 0.000 0.814 78 L CB 0.923 43.095 42.059 0.189 0.000 1.203 78 L HN 0.048 nan 8.230 nan 0.000 0.423 79 V N 6.141 126.095 119.914 0.067 0.000 2.432 79 V HA 0.658 4.779 4.120 0.002 0.000 0.275 79 V C 1.010 177.107 176.094 0.005 0.000 1.043 79 V CA 0.114 62.429 62.300 0.025 0.000 0.925 79 V CB 0.545 32.371 31.823 0.005 0.000 0.985 79 V HN 0.939 nan 8.190 nan 0.000 0.466 80 G N 4.668 113.454 108.800 -0.024 0.000 2.630 80 G HA2 0.361 4.322 3.960 0.002 0.000 0.223 80 G HA3 0.361 4.322 3.960 0.002 0.000 0.223 80 G C 0.111 174.934 174.900 -0.130 0.000 1.434 80 G CA -0.980 44.081 45.100 -0.065 0.000 1.057 80 G HN 0.827 nan 8.290 nan 0.000 0.570 81 R N -0.667 119.747 120.500 -0.143 0.000 2.522 81 R HA 0.237 4.578 4.340 0.002 0.000 0.284 81 R C -0.987 175.136 176.300 -0.295 0.000 1.032 81 R CA -0.355 55.642 56.100 -0.172 0.000 1.049 81 R CB 0.456 30.677 30.300 -0.130 0.000 0.956 81 R HN 0.056 nan 8.270 nan 0.000 0.422 82 V N 3.081 122.761 119.914 -0.390 0.000 2.432 82 V HA 0.296 4.417 4.120 0.002 0.000 0.275 82 V C 0.763 176.691 176.094 -0.276 0.000 1.043 82 V CA -0.559 61.319 62.300 -0.704 0.000 0.925 82 V CB 1.114 32.626 31.823 -0.518 0.000 0.985 82 V HN 0.962 nan 8.190 nan 0.000 0.466 83 A N 4.695 127.512 122.820 -0.005 0.000 2.488 83 A HA 0.597 4.918 4.320 0.002 0.000 0.249 83 A C 0.961 178.577 177.584 0.053 0.000 1.083 83 A CA 0.231 52.335 52.037 0.111 0.000 0.768 83 A CB -0.036 19.094 19.000 0.216 0.000 1.017 83 A HN 1.538 nan 8.150 nan 0.000 0.496 84 A N 2.175 125.005 122.820 0.015 0.000 2.608 84 A HA 0.402 4.723 4.320 0.002 0.000 0.239 84 A C 1.873 179.466 177.584 0.016 0.000 1.018 84 A CA 1.107 53.147 52.037 0.006 0.000 0.766 84 A CB -0.850 18.152 19.000 0.003 0.000 0.928 84 A HN 2.797 nan 8.150 nan 0.000 0.512 85 G N 1.278 110.082 108.800 0.006 0.000 2.322 85 G HA2 -0.259 3.703 3.960 0.002 0.000 0.264 85 G HA3 -0.259 3.703 3.960 0.002 0.000 0.264 85 G C 0.207 175.116 174.900 0.016 0.000 0.992 85 G CA 0.764 45.868 45.100 0.006 0.000 0.624 85 G HN 0.907 nan 8.290 nan 0.000 0.543 86 E N 1.708 121.938 120.200 0.049 0.000 2.316 86 E HA 0.384 4.735 4.350 0.002 0.000 0.275 86 E C -2.105 174.560 176.600 0.108 0.000 1.029 86 E CA -2.087 54.359 56.400 0.076 0.000 0.871 86 E CB 0.594 30.368 29.700 0.124 0.000 1.022 86 E HN 0.190 nan 8.360 nan 0.000 0.418 87 P HA -0.076 nan 4.420 nan 0.000 0.265 87 P C 0.977 178.315 177.300 0.065 0.000 1.187 87 P CA -0.210 62.893 63.100 0.005 0.000 0.766 87 P CB 0.540 32.216 31.700 -0.040 0.000 0.820 88 L N 3.569 124.776 121.223 -0.026 0.000 1.997 88 L HA -0.195 4.146 4.340 0.002 0.000 0.216 88 L C 1.753 178.602 176.870 -0.035 0.000 1.074 88 L CA 1.969 56.763 54.840 -0.077 0.000 0.763 88 L CB -1.059 40.829 42.059 -0.286 0.000 0.890 88 L HN 0.428 nan 8.230 nan 0.000 0.434 89 L N -0.465 120.659 121.223 -0.165 0.000 2.682 89 L HA 0.179 4.520 4.340 0.002 0.000 0.240 89 L C 0.893 177.699 176.870 -0.106 0.000 1.178 89 L CA -0.533 54.210 54.840 -0.161 0.000 0.970 89 L CB -0.820 41.112 42.059 -0.212 0.000 1.179 89 L HN 0.159 nan 8.230 nan 0.000 0.435 90 A N -0.145 122.605 122.820 -0.118 0.000 2.511 90 A HA -0.035 4.286 4.320 0.002 0.000 0.242 90 A C 1.323 178.758 177.584 -0.248 0.000 1.069 90 A CA -0.172 51.715 52.037 -0.251 0.000 0.763 90 A CB 0.505 19.210 19.000 -0.493 0.000 1.001 90 A HN 0.332 nan 8.150 nan 0.000 0.498 91 Q N 1.131 120.828 119.800 -0.171 0.000 2.173 91 Q HA -0.278 4.063 4.340 0.002 0.000 0.208 91 Q C 2.171 178.100 176.000 -0.117 0.000 0.989 91 Q CA 2.774 58.512 55.803 -0.108 0.000 0.872 91 Q CB -0.426 28.267 28.738 -0.075 0.000 0.909 91 Q HN 0.962 nan 8.270 nan 0.000 0.420 92 Q N -2.053 117.628 119.800 -0.199 0.000 2.291 92 Q HA -0.194 4.147 4.340 0.002 0.000 0.206 92 Q C 1.358 177.328 176.000 -0.050 0.000 0.976 92 Q CA 1.803 57.520 55.803 -0.143 0.000 0.875 92 Q CB -0.451 28.181 28.738 -0.176 0.000 0.927 92 Q HN 0.684 nan 8.270 nan 0.000 0.450 93 H N 0.074 119.111 119.070 -0.056 0.000 2.482 93 H HA 0.117 4.674 4.556 0.002 0.000 0.286 93 H C 0.181 175.470 175.328 -0.065 0.000 1.017 93 H CA -0.699 55.310 56.048 -0.065 0.000 1.322 93 H CB 0.422 30.134 29.762 -0.084 0.000 1.426 93 H HN 0.177 nan 8.280 nan 0.000 0.546 94 I N 2.072 122.666 120.570 0.040 0.000 2.533 94 I HA -0.075 4.096 4.170 0.002 0.000 0.284 94 I C 0.836 176.945 176.117 -0.014 0.000 1.109 94 I CA 0.683 61.970 61.300 -0.022 0.000 1.412 94 I CB 0.703 38.672 38.000 -0.051 0.000 1.396 94 I HN 0.387 nan 8.210 nan 0.000 0.543 95 E N 3.576 123.764 120.200 -0.020 0.000 2.473 95 E HA 0.361 4.713 4.350 0.002 0.000 0.204 95 E C 0.797 177.396 176.600 -0.002 0.000 0.994 95 E CA -0.043 56.365 56.400 0.013 0.000 0.945 95 E CB 0.984 30.715 29.700 0.051 0.000 0.990 95 E HN 0.924 nan 8.360 nan 0.000 0.493 96 G N 0.059 108.805 108.800 -0.091 0.000 2.324 96 G HA2 0.137 4.099 3.960 0.002 0.000 0.293 96 G HA3 0.137 4.099 3.960 0.002 0.000 0.293 96 G C -1.758 172.912 174.900 -0.382 0.000 1.297 96 G CA -0.913 44.089 45.100 -0.163 0.000 0.853 96 G HN 0.072 nan 8.290 nan 0.000 0.535 97 H N -0.808 118.041 119.070 -0.369 0.000 2.771 97 H HA 0.525 5.082 4.556 0.002 0.000 0.361 97 H C -1.512 173.553 175.328 -0.438 0.000 1.108 97 H CA -0.247 55.660 56.048 -0.235 0.000 1.201 97 H CB 2.354 32.050 29.762 -0.111 0.000 1.681 97 H HN 0.456 nan 8.280 nan 0.000 0.534 98 Y N 1.169 121.553 120.300 0.141 0.000 2.373 98 Y HA 0.101 4.652 4.550 0.002 0.000 0.336 98 Y C 0.068 176.033 175.900 0.109 0.000 0.979 98 Y CA -1.009 57.156 58.100 0.109 0.000 1.080 98 Y CB 1.866 40.376 38.460 0.083 0.000 1.190 98 Y HN 0.395 nan 8.280 nan 0.000 0.446 99 Q N 3.157 123.098 119.800 0.235 0.000 2.281 99 Q HA 0.283 4.624 4.340 0.002 0.000 0.267 99 Q C -0.836 175.264 176.000 0.165 0.000 1.053 99 Q CA -0.054 55.848 55.803 0.165 0.000 0.905 99 Q CB 1.325 30.133 28.738 0.116 0.000 1.195 99 Q HN 0.450 nan 8.270 nan 0.000 0.398 100 V N 2.918 122.928 119.914 0.159 0.000 2.525 100 V HA 0.070 4.191 4.120 0.002 0.000 0.299 100 V C -0.058 176.106 176.094 0.117 0.000 1.034 100 V CA -1.076 61.317 62.300 0.155 0.000 0.863 100 V CB 2.060 34.026 31.823 0.239 0.000 0.999 100 V HN 0.641 nan 8.190 nan 0.000 0.423 101 D N 7.943 128.375 120.400 0.054 0.000 2.570 101 D HA 0.008 4.649 4.640 0.002 0.000 0.243 101 D C -0.963 175.346 176.300 0.015 0.000 1.171 101 D CA -1.019 52.990 54.000 0.016 0.000 0.879 101 D CB 1.678 42.459 40.800 -0.032 0.000 1.143 101 D HN 0.313 nan 8.370 nan 0.000 0.511 102 P HA -0.152 nan 4.420 nan 0.000 0.221 102 P C 0.984 178.300 177.300 0.026 0.000 1.145 102 P CA 0.759 63.904 63.100 0.075 0.000 0.795 102 P CB 0.073 31.818 31.700 0.075 0.000 0.775 103 S N -1.616 114.068 115.700 -0.026 0.000 2.561 103 S HA -0.020 4.451 4.470 0.002 0.000 0.225 103 S C 1.817 176.338 174.600 -0.132 0.000 0.977 103 S CA 0.031 58.199 58.200 -0.053 0.000 0.926 103 S CB -1.095 62.076 63.200 -0.047 0.000 0.769 103 S HN -0.050 nan 8.310 nan 0.000 0.533 104 L N 0.535 121.611 121.223 -0.246 0.000 2.056 104 L HA 0.364 4.705 4.340 0.002 0.000 0.207 104 L C 0.044 176.529 176.870 -0.641 0.000 1.078 104 L CA 1.294 55.803 54.840 -0.551 0.000 0.749 104 L CB -0.536 40.977 42.059 -0.910 0.000 0.901 104 L HN 0.354 nan 8.230 nan 0.000 0.433 105 F N -1.009 118.930 119.950 -0.019 0.000 2.538 105 F HA 0.501 5.029 4.527 0.001 0.000 0.325 105 F C 0.177 175.950 175.800 -0.046 0.000 1.066 105 F CA -0.863 57.118 58.000 -0.032 0.000 0.946 105 F CB 1.232 40.213 39.000 -0.033 0.000 1.199 105 F HN -0.338 nan 8.300 nan 0.000 0.473 106 K N 2.837 123.314 120.400 0.127 0.000 2.565 106 K HA 0.487 4.808 4.320 0.002 0.000 0.249 106 K C -2.924 173.648 176.600 -0.047 0.000 0.958 106 K CA -1.686 54.606 56.287 0.009 0.000 0.806 106 K CB 1.726 34.220 32.500 -0.009 0.000 1.194 106 K HN 0.311 nan 8.250 nan 0.000 0.434 107 P HA 0.087 nan 4.420 nan 0.000 0.270 107 P C -0.999 176.192 177.300 -0.182 0.000 1.227 107 P CA -0.385 62.505 63.100 -0.350 0.000 0.788 107 P CB 0.420 31.559 31.700 -0.934 0.000 0.926 108 N N -0.164 118.491 118.700 -0.074 0.000 2.492 108 N HA 0.306 5.047 4.740 0.002 0.000 0.260 108 N C -0.231 175.404 175.510 0.208 0.000 1.215 108 N CA 0.024 53.150 53.050 0.126 0.000 0.923 108 N CB -0.019 38.553 38.487 0.142 0.000 1.092 108 N HN 0.432 nan 8.380 nan 0.000 0.448 109 A N 1.242 124.150 122.820 0.148 0.000 2.450 109 A HA 0.146 4.467 4.320 0.002 0.000 0.255 109 A C 0.413 178.025 177.584 0.046 0.000 1.096 109 A CA -0.226 51.806 52.037 -0.008 0.000 0.778 109 A CB 0.227 19.123 19.000 -0.174 0.000 1.031 109 A HN 0.683 nan 8.150 nan 0.000 0.494 110 D N 0.640 121.031 120.400 -0.015 0.000 2.380 110 D HA 0.221 4.862 4.640 0.002 0.000 0.212 110 D C -0.113 176.313 176.300 0.210 0.000 1.021 110 D CA 1.214 55.274 54.000 0.100 0.000 0.884 110 D CB 0.286 41.159 40.800 0.122 0.000 1.001 110 D HN 0.609 nan 8.370 nan 0.000 0.506 111 F N -0.883 119.056 119.950 -0.017 0.000 2.741 111 F HA 0.522 5.050 4.527 0.002 0.000 0.313 111 F C -1.863 173.911 175.800 -0.045 0.000 1.153 111 F CA -1.374 56.614 58.000 -0.020 0.000 0.931 111 F CB 0.923 39.906 39.000 -0.028 0.000 1.335 111 F HN -0.409 nan 8.300 nan 0.000 0.460 112 L N 2.187 123.510 121.223 0.166 0.000 2.334 112 L HA 0.736 5.077 4.340 0.002 0.000 0.273 112 L C -1.392 175.584 176.870 0.178 0.000 1.013 112 L CA -1.165 53.697 54.840 0.037 0.000 0.816 112 L CB 1.959 44.054 42.059 0.060 0.000 1.278 112 L HN 0.706 nan 8.230 nan 0.000 0.431 113 L N 2.998 124.264 121.223 0.071 0.000 2.406 113 L HA 0.468 4.809 4.340 0.002 0.000 0.272 113 L C -0.314 176.577 176.870 0.035 0.000 0.980 113 L CA -0.260 54.647 54.840 0.111 0.000 0.831 113 L CB 1.717 43.865 42.059 0.149 0.000 1.253 113 L HN 0.513 nan 8.230 nan 0.000 0.406 114 R N 3.656 124.175 120.500 0.032 0.000 2.442 114 R HA 0.478 4.819 4.340 0.002 0.000 0.291 114 R C -1.118 175.183 176.300 0.001 0.000 1.069 114 R CA -0.412 55.701 56.100 0.021 0.000 1.022 114 R CB 0.716 31.027 30.300 0.018 0.000 0.976 114 R HN 0.587 nan 8.270 nan 0.000 0.443 115 V N 3.852 123.768 119.914 0.004 0.000 2.498 115 V HA 0.130 4.251 4.120 0.002 0.000 0.279 115 V C -0.011 176.082 176.094 -0.002 0.000 1.048 115 V CA -0.094 62.200 62.300 -0.010 0.000 0.967 115 V CB 1.602 33.414 31.823 -0.019 0.000 0.988 115 V HN 0.783 nan 8.190 nan 0.000 0.473 116 S N 3.497 119.189 115.700 -0.014 0.000 2.433 116 S HA 0.772 5.244 4.470 0.002 0.000 0.310 116 S C 0.431 175.033 174.600 0.005 0.000 1.097 116 S CA 0.247 58.446 58.200 -0.002 0.000 1.103 116 S CB 1.111 64.304 63.200 -0.012 0.000 0.992 116 S HN 1.565 nan 8.310 nan 0.000 0.469 117 G N 2.820 111.639 108.800 0.033 0.000 2.756 117 G HA2 -0.130 3.831 3.960 0.002 0.000 0.678 117 G HA3 -0.130 3.831 3.960 0.002 0.000 0.678 117 G C -0.098 174.791 174.900 -0.019 0.000 1.349 117 G CA -0.684 44.446 45.100 0.051 0.000 0.847 117 G HN 0.523 nan 8.290 nan 0.000 0.548 118 M N 0.944 120.538 119.600 -0.010 0.000 2.560 118 M HA 0.293 4.774 4.480 0.002 0.000 0.297 118 M C 2.252 178.319 176.300 -0.388 0.000 1.201 118 M CA 0.682 55.935 55.300 -0.078 0.000 0.973 118 M CB -0.241 32.416 32.600 0.094 0.000 1.401 118 M HN 1.105 nan 8.290 nan 0.000 0.497 119 A N 0.589 122.892 122.820 -0.862 0.000 2.076 119 A HA -0.065 4.256 4.320 0.002 0.000 0.220 119 A C 1.742 179.025 177.584 -0.502 0.000 1.160 119 A CA 1.272 52.545 52.037 -1.272 0.000 0.653 119 A CB -0.146 18.131 19.000 -1.204 0.000 0.801 119 A HN 0.423 nan 8.150 nan 0.000 0.455 120 M N -0.455 118.971 119.600 -0.291 0.000 2.484 120 M HA 0.095 4.576 4.480 0.002 0.000 0.307 120 M C 1.342 177.585 176.300 -0.095 0.000 1.149 120 M CA 0.336 55.543 55.300 -0.154 0.000 0.972 120 M CB -0.195 32.334 32.600 -0.118 0.000 1.400 120 M HN 0.667 nan 8.290 nan 0.000 0.508 121 K N 0.032 120.378 120.400 -0.090 0.000 2.160 121 K HA -0.176 4.145 4.320 0.002 0.000 0.206 121 K C 0.653 177.241 176.600 -0.020 0.000 1.047 121 K CA 1.816 58.080 56.287 -0.038 0.000 0.930 121 K CB -0.225 32.269 32.500 -0.011 0.000 0.720 121 K HN 0.072 nan 8.250 nan 0.000 0.450 122 D N 1.428 121.817 120.400 -0.018 0.000 2.309 122 D HA -0.097 4.544 4.640 0.002 0.000 0.212 122 D C 1.670 177.964 176.300 -0.010 0.000 0.968 122 D CA 1.188 55.184 54.000 -0.006 0.000 0.882 122 D CB -0.038 40.763 40.800 0.001 0.000 0.918 122 D HN 0.666 nan 8.370 nan 0.000 0.503 123 I N -4.711 115.848 120.570 -0.018 0.000 3.941 123 I HA 0.418 4.589 4.170 0.002 0.000 0.335 123 I C 1.063 177.171 176.117 -0.015 0.000 1.402 123 I CA 0.008 61.299 61.300 -0.015 0.000 1.112 123 I CB 0.327 38.316 38.000 -0.018 0.000 1.043 123 I HN -0.065 nan 8.210 nan 0.000 0.395 124 G N 2.322 111.113 108.800 -0.015 0.000 2.141 124 G HA2 -0.225 3.736 3.960 0.002 0.000 0.242 124 G HA3 -0.225 3.736 3.960 0.002 0.000 0.242 124 G C -0.011 174.879 174.900 -0.017 0.000 0.982 124 G CA 0.020 45.113 45.100 -0.012 0.000 0.662 124 G HN 0.479 nan 8.290 nan 0.000 0.527 125 I N 2.252 122.805 120.570 -0.028 0.000 2.291 125 I HA 0.365 4.536 4.170 0.002 0.000 0.290 125 I C 0.494 176.589 176.117 -0.036 0.000 1.050 125 I CA -0.564 60.715 61.300 -0.035 0.000 1.245 125 I CB 0.687 38.657 38.000 -0.049 0.000 1.405 125 I HN -0.007 nan 8.210 nan 0.000 0.478 126 M N 3.557 123.146 119.600 -0.019 0.000 2.573 126 M HA 0.294 4.775 4.480 0.002 0.000 0.309 126 M C -0.169 176.135 176.300 0.006 0.000 1.202 126 M CA -0.911 54.385 55.300 -0.007 0.000 0.975 126 M CB 0.738 33.341 32.600 0.004 0.000 1.600 126 M HN 0.348 nan 8.290 nan 0.000 0.479 127 D N 0.436 120.849 120.400 0.022 0.000 2.493 127 D HA 0.334 4.975 4.640 0.002 0.000 0.240 127 D C 1.204 177.553 176.300 0.082 0.000 1.142 127 D CA 2.088 56.117 54.000 0.049 0.000 0.872 127 D CB 0.450 41.293 40.800 0.072 0.000 1.173 127 D HN 0.829 nan 8.370 nan 0.000 0.467 128 G N 3.020 111.884 108.800 0.106 0.000 2.195 128 G HA2 -0.254 3.707 3.960 0.002 0.000 0.246 128 G HA3 -0.254 3.707 3.960 0.002 0.000 0.246 128 G C 0.201 175.170 174.900 0.114 0.000 0.984 128 G CA 0.127 45.334 45.100 0.179 0.000 0.633 128 G HN 0.646 nan 8.290 nan 0.000 0.525 129 D N 0.288 120.719 120.400 0.053 0.000 2.368 129 D HA 0.450 5.091 4.640 0.002 0.000 0.240 129 D C 1.031 177.339 176.300 0.013 0.000 1.169 129 D CA 0.156 54.168 54.000 0.021 0.000 0.906 129 D CB 0.545 41.344 40.800 -0.002 0.000 1.187 129 D HN 0.296 nan 8.370 nan 0.000 0.435 130 L N 2.284 123.501 121.223 -0.009 0.000 2.264 130 L HA 0.266 4.607 4.340 0.002 0.000 0.287 130 L C -0.170 176.660 176.870 -0.066 0.000 1.039 130 L CA -0.950 53.875 54.840 -0.024 0.000 0.829 130 L CB 0.766 42.803 42.059 -0.036 0.000 1.211 130 L HN 0.117 nan 8.230 nan 0.000 0.427 131 L N 3.730 124.904 121.223 -0.082 0.000 2.360 131 L HA 0.445 4.786 4.340 0.002 0.000 0.276 131 L C 0.469 177.189 176.870 -0.250 0.000 1.121 131 L CA 0.250 55.002 54.840 -0.146 0.000 0.845 131 L CB 1.155 43.140 42.059 -0.124 0.000 1.143 131 L HN 0.673 nan 8.230 nan 0.000 0.452 132 A N 5.668 128.263 122.820 -0.374 0.000 2.309 132 A HA 0.622 4.943 4.320 0.002 0.000 0.290 132 A C -0.754 176.516 177.584 -0.524 0.000 1.206 132 A CA -0.439 51.258 52.037 -0.565 0.000 0.850 132 A CB 0.273 18.606 19.000 -1.111 0.000 1.118 132 A HN 0.532 nan 8.150 nan 0.000 0.523 133 V N 3.287 122.818 119.914 -0.638 0.000 2.540 133 V HA 0.280 4.401 4.120 0.002 0.000 0.302 133 V C -0.382 175.394 176.094 -0.530 0.000 1.035 133 V CA -0.589 61.303 62.300 -0.681 0.000 0.873 133 V CB 1.566 32.682 31.823 -1.178 0.000 0.992 133 V HN 1.000 nan 8.190 nan 0.000 0.428 134 H N 3.976 122.849 119.070 -0.329 0.000 2.517 134 H HA 0.375 4.932 4.556 0.001 0.000 0.317 134 H C 0.086 175.369 175.328 -0.074 0.000 1.080 134 H CA -0.371 55.582 56.048 -0.158 0.000 1.301 134 H CB 0.980 30.689 29.762 -0.088 0.000 1.425 134 H HN 0.648 nan 8.280 nan 0.000 0.471 135 K N 4.893 125.024 120.400 -0.448 0.000 2.338 135 K HA 0.256 4.577 4.320 0.002 0.000 0.290 135 K C -0.895 175.501 176.600 -0.340 0.000 1.069 135 K CA 0.181 56.342 56.287 -0.211 0.000 0.941 135 K CB 0.063 32.533 32.500 -0.050 0.000 1.023 135 K HN 0.767 nan 8.250 nan 0.000 0.477 136 T N 2.430 116.909 114.554 -0.125 0.000 2.722 136 T HA 0.121 4.472 4.350 0.002 0.000 0.314 136 T C -0.758 173.946 174.700 0.007 0.000 1.675 136 T CA -0.517 61.559 62.100 -0.039 0.000 1.003 136 T CB 1.511 70.419 68.868 0.066 0.000 1.602 136 T HN 0.690 nan 8.240 nan 0.000 0.496 137 Q N 0.228 120.040 119.800 0.021 0.000 2.140 137 Q HA 0.185 4.526 4.340 0.002 0.000 0.227 137 Q C -0.743 175.282 176.000 0.042 0.000 0.798 137 Q CA -0.193 55.623 55.803 0.022 0.000 0.987 137 Q CB 0.688 29.433 28.738 0.011 0.000 1.161 137 Q HN 0.529 nan 8.270 nan 0.000 0.480 138 D N 1.995 122.426 120.400 0.052 0.000 2.608 138 D HA 0.091 4.732 4.640 0.002 0.000 0.224 138 D C -0.503 175.831 176.300 0.058 0.000 1.123 138 D CA -0.106 53.927 54.000 0.055 0.000 1.030 138 D CB 0.096 40.932 40.800 0.061 0.000 1.093 138 D HN -0.010 nan 8.370 nan 0.000 0.497 139 V N 0.299 120.246 119.914 0.056 0.000 2.769 139 V HA 0.733 4.854 4.120 0.002 0.000 0.312 139 V C -0.027 176.097 176.094 0.049 0.000 1.058 139 V CA -1.033 61.299 62.300 0.053 0.000 0.952 139 V CB 1.973 33.831 31.823 0.059 0.000 1.019 139 V HN 0.141 nan 8.190 nan 0.000 0.445 140 R N 1.649 122.172 120.500 0.039 0.000 2.854 140 R HA 0.510 4.851 4.340 0.002 0.000 0.271 140 R C -0.749 175.568 176.300 0.029 0.000 0.996 140 R CA -1.051 55.068 56.100 0.032 0.000 0.961 140 R CB 1.092 31.406 30.300 0.023 0.000 1.182 140 R HN 0.776 nan 8.270 nan 0.000 0.479 141 N N 0.603 119.317 118.700 0.023 0.000 2.356 141 N HA 0.013 4.754 4.740 0.002 0.000 0.252 141 N C 1.095 176.613 175.510 0.014 0.000 1.241 141 N CA 1.731 54.792 53.050 0.018 0.000 0.861 141 N CB 0.846 39.339 38.487 0.010 0.000 1.075 141 N HN 0.915 nan 8.380 nan 0.000 0.461 142 G N 1.125 109.933 108.800 0.014 0.000 2.258 142 G HA2 -0.252 3.709 3.960 0.002 0.000 0.233 142 G HA3 -0.252 3.709 3.960 0.002 0.000 0.233 142 G C 0.051 174.956 174.900 0.009 0.000 1.006 142 G CA -0.214 44.892 45.100 0.009 0.000 0.620 142 G HN 0.586 nan 8.290 nan 0.000 0.511 143 Q N 0.111 119.919 119.800 0.014 0.000 2.306 143 Q HA 0.564 4.905 4.340 0.002 0.000 0.241 143 Q C 0.027 176.033 176.000 0.010 0.000 0.948 143 Q CA -0.439 55.370 55.803 0.011 0.000 0.886 143 Q CB 2.200 30.947 28.738 0.015 0.000 1.227 143 Q HN 0.168 nan 8.270 nan 0.000 0.457 144 V N 2.923 122.836 119.914 -0.002 0.000 2.432 144 V HA 0.313 4.434 4.120 0.002 0.000 0.275 144 V C 0.078 176.167 176.094 -0.009 0.000 1.043 144 V CA -0.296 61.999 62.300 -0.009 0.000 0.925 144 V CB 0.934 32.743 31.823 -0.024 0.000 0.985 144 V HN 0.589 nan 8.190 nan 0.000 0.466 145 V N 3.603 123.518 119.914 0.002 0.000 3.126 145 V HA 0.759 4.880 4.120 0.002 0.000 0.314 145 V C -0.584 175.507 176.094 -0.007 0.000 1.138 145 V CA -0.852 61.449 62.300 0.002 0.000 1.034 145 V CB 2.277 34.119 31.823 0.032 0.000 1.075 145 V HN 0.386 nan 8.190 nan 0.000 0.442 146 V N 1.958 121.864 119.914 -0.013 0.000 2.370 146 V HA 0.861 4.982 4.120 0.002 0.000 0.279 146 V C 0.515 176.585 176.094 -0.039 0.000 1.029 146 V CA 0.460 62.754 62.300 -0.010 0.000 0.870 146 V CB 0.759 32.598 31.823 0.027 0.000 0.984 146 V HN 1.435 nan 8.190 nan 0.000 0.451 147 A N 5.508 128.296 122.820 -0.053 0.000 2.413 147 A HA 0.897 5.218 4.320 0.002 0.000 0.307 147 A C -0.527 176.972 177.584 -0.142 0.000 1.087 147 A CA -0.890 51.055 52.037 -0.154 0.000 0.750 147 A CB 1.697 20.654 19.000 -0.071 0.000 1.296 147 A HN 0.734 nan 8.150 nan 0.000 0.423 148 R N 1.651 122.002 120.500 -0.249 0.000 2.439 148 R HA 0.655 4.996 4.340 0.002 0.000 0.310 148 R C -1.800 174.437 176.300 -0.105 0.000 0.955 148 R CA -0.399 55.617 56.100 -0.139 0.000 0.853 148 R CB 0.772 30.996 30.300 -0.127 0.000 1.171 148 R HN 0.685 nan 8.270 nan 0.000 0.449 149 I N 4.778 125.358 120.570 0.017 0.000 2.411 149 I HA 0.183 4.354 4.170 0.002 0.000 0.284 149 I C -0.667 175.487 176.117 0.062 0.000 1.012 149 I CA -0.724 60.641 61.300 0.108 0.000 1.119 149 I CB 1.867 39.971 38.000 0.173 0.000 1.261 149 I HN 0.702 nan 8.210 nan 0.000 0.448 150 D N 5.076 125.509 120.400 0.054 0.000 2.737 150 D HA -0.212 4.429 4.640 0.002 0.000 0.238 150 D C 0.273 176.584 176.300 0.018 0.000 1.157 150 D CA 1.283 55.304 54.000 0.035 0.000 0.694 150 D CB -0.743 40.081 40.800 0.039 0.000 1.021 150 D HN 0.894 nan 8.370 nan 0.000 0.420 151 D N -1.778 118.625 120.400 0.004 0.000 2.229 151 D HA -0.240 4.401 4.640 0.002 0.000 0.162 151 D C 0.426 176.718 176.300 -0.013 0.000 1.436 151 D CA 1.833 55.830 54.000 -0.005 0.000 1.324 151 D CB -0.771 40.029 40.800 0.000 0.000 1.258 151 D HN 0.709 nan 8.370 nan 0.000 0.477 152 E N 0.987 121.186 120.200 -0.002 0.000 2.290 152 E HA 0.344 4.695 4.350 0.002 0.000 0.277 152 E C -0.743 175.849 176.600 -0.014 0.000 1.035 152 E CA -0.373 56.024 56.400 -0.005 0.000 0.873 152 E CB 0.815 30.523 29.700 0.014 0.000 1.029 152 E HN 0.024 nan 8.360 nan 0.000 0.419 153 V N 4.396 124.291 119.914 -0.031 0.000 2.439 153 V HA 0.336 4.457 4.120 0.002 0.000 0.282 153 V C 0.305 176.386 176.094 -0.021 0.000 1.039 153 V CA -0.315 61.962 62.300 -0.038 0.000 0.913 153 V CB 1.524 33.311 31.823 -0.061 0.000 0.983 153 V HN 0.763 nan 8.190 nan 0.000 0.460 154 T N 3.721 118.268 114.554 -0.012 0.000 2.896 154 T HA 0.665 5.016 4.350 0.002 0.000 0.297 154 T C -1.392 173.303 174.700 -0.009 0.000 1.108 154 T CA -0.366 61.732 62.100 -0.004 0.000 1.004 154 T CB 1.884 70.765 68.868 0.021 0.000 1.159 154 T HN 0.312 nan 8.240 nan 0.000 0.499 155 V N 5.221 125.120 119.914 -0.024 0.000 2.350 155 V HA 0.658 4.779 4.120 0.002 0.000 0.285 155 V C -0.341 175.730 176.094 -0.038 0.000 1.014 155 V CA -0.657 61.624 62.300 -0.031 0.000 0.831 155 V CB 1.211 33.005 31.823 -0.047 0.000 1.000 155 V HN 0.727 nan 8.190 nan 0.000 0.433 156 K N 2.920 123.312 120.400 -0.013 0.000 2.499 156 K HA 0.543 4.864 4.320 0.002 0.000 0.277 156 K C -0.827 175.776 176.600 0.004 0.000 1.025 156 K CA -1.069 55.211 56.287 -0.011 0.000 0.900 156 K CB 2.688 35.196 32.500 0.014 0.000 1.494 156 K HN 0.497 nan 8.250 nan 0.000 0.442 157 R N 1.448 121.950 120.500 0.003 0.000 2.265 157 R HA 0.232 4.573 4.340 0.002 0.000 0.314 157 R C -0.449 175.867 176.300 0.027 0.000 1.053 157 R CA -0.612 55.494 56.100 0.010 0.000 0.931 157 R CB 0.436 30.737 30.300 0.002 0.000 1.024 157 R HN 0.434 nan 8.270 nan 0.000 0.457 158 L N 4.008 125.254 121.223 0.038 0.000 2.380 158 L HA 0.241 4.582 4.340 0.002 0.000 0.273 158 L C -0.627 176.258 176.870 0.025 0.000 1.138 158 L CA 0.777 55.647 54.840 0.050 0.000 0.832 158 L CB 0.619 42.722 42.059 0.074 0.000 1.124 158 L HN 0.647 nan 8.230 nan 0.000 0.454 159 K N 5.133 125.539 120.400 0.009 0.000 2.832 159 K HA 0.274 4.595 4.320 0.002 0.000 0.243 159 K C -1.234 175.348 176.600 -0.031 0.000 1.117 159 K CA -0.599 55.684 56.287 -0.007 0.000 1.068 159 K CB 0.535 33.031 32.500 -0.007 0.000 1.286 159 K HN 0.722 nan 8.250 nan 0.000 0.553 160 K N 1.976 122.358 120.400 -0.030 0.000 2.098 160 K HA 0.315 4.636 4.320 0.002 0.000 0.258 160 K C -0.684 175.892 176.600 -0.041 0.000 0.973 160 K CA -0.799 55.454 56.287 -0.057 0.000 0.898 160 K CB 1.833 34.306 32.500 -0.045 0.000 1.057 160 K HN 0.367 nan 8.250 nan 0.000 0.447 161 Q N 1.176 120.945 119.800 -0.052 0.000 3.025 161 Q HA 0.243 4.585 4.340 0.002 0.000 0.216 161 Q C -0.293 175.683 176.000 -0.039 0.000 0.828 161 Q CA 0.307 56.088 55.803 -0.036 0.000 0.806 161 Q CB 0.869 29.587 28.738 -0.032 0.000 1.423 161 Q HN 1.103 nan 8.270 nan 0.000 0.455 162 G N 3.048 111.830 108.800 -0.031 0.000 2.536 162 G HA2 -0.342 3.619 3.960 0.002 0.000 0.280 162 G HA3 -0.342 3.619 3.960 0.002 0.000 0.280 162 G C 0.273 175.150 174.900 -0.039 0.000 1.152 162 G CA 0.191 45.275 45.100 -0.027 0.000 0.970 162 G HN 0.589 nan 8.290 nan 0.000 0.549 163 N N 1.757 120.434 118.700 -0.039 0.000 2.314 163 N HA 0.084 4.825 4.740 0.002 0.000 0.200 163 N C 0.384 175.848 175.510 -0.076 0.000 1.135 163 N CA 0.671 53.692 53.050 -0.047 0.000 0.835 163 N CB 0.315 38.784 38.487 -0.030 0.000 0.989 163 N HN 0.570 nan 8.380 nan 0.000 0.478 164 K N 0.975 121.323 120.400 -0.087 0.000 2.376 164 K HA 0.359 4.680 4.320 0.002 0.000 0.257 164 K C -1.326 175.183 176.600 -0.151 0.000 0.939 164 K CA -0.362 55.860 56.287 -0.109 0.000 0.809 164 K CB 1.665 34.122 32.500 -0.071 0.000 1.121 164 K HN -0.307 nan 8.250 nan 0.000 0.425 165 V N 3.984 123.757 119.914 -0.235 0.000 2.448 165 V HA 0.293 4.415 4.120 0.002 0.000 0.295 165 V C -0.636 175.337 176.094 -0.201 0.000 1.025 165 V CA -0.791 61.334 62.300 -0.292 0.000 0.859 165 V CB 1.618 33.046 31.823 -0.658 0.000 0.988 165 V HN 0.810 nan 8.190 nan 0.000 0.431 166 E N 4.044 124.175 120.200 -0.114 0.000 2.156 166 E HA 0.476 4.827 4.350 0.002 0.000 0.279 166 E C -1.391 175.196 176.600 -0.022 0.000 0.965 166 E CA -0.834 55.532 56.400 -0.056 0.000 0.789 166 E CB 1.898 31.579 29.700 -0.032 0.000 1.098 166 E HN 0.317 nan 8.360 nan 0.000 0.397 167 L N 4.689 125.917 121.223 0.008 0.000 2.283 167 L HA 0.313 4.654 4.340 0.002 0.000 0.281 167 L C -0.667 176.221 176.870 0.031 0.000 1.033 167 L CA -0.072 54.793 54.840 0.043 0.000 0.848 167 L CB 0.574 42.683 42.059 0.083 0.000 1.226 167 L HN 0.401 nan 8.230 nan 0.000 0.429 168 L N 6.127 127.362 121.223 0.021 0.000 2.312 168 L HA 0.575 4.916 4.340 0.002 0.000 0.281 168 L C -1.980 174.892 176.870 0.003 0.000 1.070 168 L CA -1.628 53.223 54.840 0.017 0.000 0.805 168 L CB 1.256 43.322 42.059 0.012 0.000 1.174 168 L HN 0.374 nan 8.230 nan 0.000 0.434 169 P HA 0.228 nan 4.420 nan 0.000 0.284 169 P C -0.952 176.332 177.300 -0.028 0.000 1.287 169 P CA -0.471 62.605 63.100 -0.040 0.000 0.824 169 P CB 1.480 33.173 31.700 -0.012 0.000 1.180 170 E N 0.849 121.013 120.200 -0.059 0.000 3.786 170 E HA 0.280 4.631 4.350 0.002 0.000 0.215 170 E C -0.695 175.890 176.600 -0.024 0.000 1.188 170 E CA -0.128 56.254 56.400 -0.030 0.000 1.248 170 E CB -0.179 29.499 29.700 -0.037 0.000 1.260 170 E HN 0.370 nan 8.360 nan 0.000 0.426 171 N N 0.380 119.095 118.700 0.025 0.000 2.999 171 N HA -0.067 4.674 4.740 0.002 0.000 0.244 171 N C 0.526 176.140 175.510 0.173 0.000 1.106 171 N CA 0.080 53.189 53.050 0.097 0.000 1.018 171 N CB 1.109 39.658 38.487 0.103 0.000 1.600 171 N HN 0.004 nan 8.380 nan 0.000 0.621 172 S N 2.041 117.814 115.700 0.122 0.000 2.469 172 S HA -0.079 4.392 4.470 0.002 0.000 0.238 172 S C 0.891 175.554 174.600 0.104 0.000 0.998 172 S CA 0.939 59.198 58.200 0.099 0.000 0.957 172 S CB -0.114 63.121 63.200 0.058 0.000 0.764 172 S HN 0.675 nan 8.310 nan 0.000 0.514 173 E N -0.170 120.118 120.200 0.148 0.000 2.511 173 E HA 0.198 4.549 4.350 0.002 0.000 0.196 173 E C -0.592 175.932 176.600 -0.127 0.000 1.066 173 E CA 0.146 56.554 56.400 0.014 0.000 0.871 173 E CB 0.078 29.767 29.700 -0.018 0.000 0.863 173 E HN 0.594 nan 8.360 nan 0.000 0.520 174 F N 0.462 120.416 119.950 0.006 0.000 2.523 174 F HA 0.390 4.918 4.527 0.002 0.000 0.329 174 F C 0.392 176.195 175.800 0.006 0.000 1.061 174 F CA -1.030 56.974 58.000 0.007 0.000 0.967 174 F CB 1.443 40.448 39.000 0.008 0.000 1.218 174 F HN -0.420 nan 8.300 nan 0.000 0.480 175 K N 1.299 121.809 120.400 0.183 0.000 2.267 175 K HA 0.511 4.832 4.320 0.002 0.000 0.246 175 K C -2.698 173.966 176.600 0.105 0.000 0.954 175 K CA -1.908 54.441 56.287 0.104 0.000 0.824 175 K CB 1.328 33.859 32.500 0.051 0.000 1.167 175 K HN 0.200 nan 8.250 nan 0.000 0.431 176 P HA 0.117 nan 4.420 nan 0.000 0.271 176 P C -0.809 176.519 177.300 0.046 0.000 1.218 176 P CA -0.019 63.111 63.100 0.050 0.000 0.780 176 P CB 0.456 32.174 31.700 0.030 0.000 0.901 177 I N 2.226 122.822 120.570 0.043 0.000 2.312 177 I HA 0.201 4.372 4.170 0.002 0.000 0.290 177 I C -0.321 175.802 176.117 0.011 0.000 1.008 177 I CA -0.815 60.508 61.300 0.039 0.000 1.226 177 I CB 1.302 39.337 38.000 0.059 0.000 1.371 177 I HN -0.033 nan 8.210 nan 0.000 0.468 178 V N 7.568 127.481 119.914 -0.001 0.000 2.439 178 V HA 0.391 4.512 4.120 0.002 0.000 0.282 178 V C 0.071 176.141 176.094 -0.040 0.000 1.039 178 V CA -0.582 61.700 62.300 -0.030 0.000 0.913 178 V CB 1.791 33.600 31.823 -0.024 0.000 0.983 178 V HN 0.390 nan 8.190 nan 0.000 0.460 179 V N 3.217 123.076 119.914 -0.092 0.000 2.604 179 V HA 0.453 4.574 4.120 0.002 0.000 0.305 179 V C -0.567 175.456 176.094 -0.119 0.000 1.043 179 V CA -0.651 61.587 62.300 -0.104 0.000 0.888 179 V CB 2.091 33.801 31.823 -0.189 0.000 0.995 179 V HN 0.868 nan 8.190 nan 0.000 0.429 180 D N 3.330 123.690 120.400 -0.066 0.000 2.412 180 D HA 0.363 5.005 4.640 0.002 0.000 0.224 180 D C 1.015 177.289 176.300 -0.043 0.000 1.093 180 D CA -0.277 53.690 54.000 -0.055 0.000 0.850 180 D CB 1.501 42.284 40.800 -0.028 0.000 1.046 180 D HN 0.432 nan 8.370 nan 0.000 0.507 181 L N 3.250 124.436 121.223 -0.062 0.000 2.129 181 L HA -0.192 4.149 4.340 0.002 0.000 0.212 181 L C 2.221 179.097 176.870 0.009 0.000 1.087 181 L CA 1.075 55.901 54.840 -0.023 0.000 0.757 181 L CB -0.202 41.837 42.059 -0.033 0.000 0.896 181 L HN 0.312 nan 8.230 nan 0.000 0.434 182 R N -0.637 119.862 120.500 -0.001 0.000 2.073 182 R HA -0.097 4.244 4.340 0.002 0.000 0.229 182 R C 2.316 178.622 176.300 0.011 0.000 1.120 182 R CA 0.821 56.924 56.100 0.006 0.000 0.967 182 R CB -0.211 30.088 30.300 -0.000 0.000 0.862 182 R HN 0.342 nan 8.270 nan 0.000 0.436 183 Q N 0.879 120.684 119.800 0.008 0.000 2.163 183 Q HA 0.007 4.348 4.340 0.002 0.000 0.198 183 Q C 0.379 176.393 176.000 0.022 0.000 0.954 183 Q CA 1.115 56.925 55.803 0.012 0.000 0.851 183 Q CB 0.296 29.037 28.738 0.006 0.000 0.928 183 Q HN 0.540 nan 8.270 nan 0.000 0.459 184 Q N -0.064 119.755 119.800 0.033 0.000 2.458 184 Q HA 0.558 4.899 4.340 0.002 0.000 0.282 184 Q C -0.749 175.301 176.000 0.083 0.000 1.106 184 Q CA -0.776 55.058 55.803 0.052 0.000 0.814 184 Q CB 1.521 30.292 28.738 0.055 0.000 1.425 184 Q HN -0.055 nan 8.270 nan 0.000 0.437 185 S N 0.733 116.484 115.700 0.084 0.000 2.474 185 S HA 0.530 5.001 4.470 0.002 0.000 0.276 185 S C -0.862 173.836 174.600 0.164 0.000 1.227 185 S CA -0.591 57.667 58.200 0.097 0.000 1.050 185 S CB 0.033 63.264 63.200 0.051 0.000 0.939 185 S HN 0.535 nan 8.310 nan 0.000 0.490 186 F N 2.236 122.189 119.950 0.004 0.000 2.539 186 F HA 0.601 5.128 4.527 0.001 0.000 0.318 186 F C -0.706 175.098 175.800 0.006 0.000 1.135 186 F CA -0.116 57.888 58.000 0.005 0.000 0.915 186 F CB 2.014 41.018 39.000 0.006 0.000 1.176 186 F HN 0.640 nan 8.300 nan 0.000 0.440 187 T N 7.081 121.216 114.554 -0.698 0.000 2.916 187 T HA 0.494 4.845 4.350 0.002 0.000 0.298 187 T C -0.602 173.703 174.700 -0.658 0.000 1.031 187 T CA -0.483 61.307 62.100 -0.516 0.000 0.993 187 T CB 1.601 70.331 68.868 -0.231 0.000 1.045 187 T HN 0.423 nan 8.240 nan 0.000 0.454 188 I N 3.270 123.586 120.570 -0.423 0.000 2.337 188 I HA 0.190 4.361 4.170 0.002 0.000 0.291 188 I C 1.415 177.451 176.117 -0.135 0.000 1.046 188 I CA -0.309 60.837 61.300 -0.257 0.000 1.324 188 I CB 0.996 38.941 38.000 -0.092 0.000 1.409 188 I HN 0.643 nan 8.210 nan 0.000 0.494 189 E N 4.464 124.606 120.200 -0.098 0.000 2.170 189 E HA 0.175 4.526 4.350 0.002 0.000 0.191 189 E C 0.900 177.539 176.600 0.065 0.000 0.981 189 E CA 0.309 56.702 56.400 -0.012 0.000 0.830 189 E CB 0.437 30.148 29.700 0.019 0.000 0.775 189 E HN 0.866 nan 8.360 nan 0.000 0.470 190 G N 0.220 109.043 108.800 0.038 0.000 2.342 190 G HA2 0.358 4.319 3.960 0.002 0.000 0.297 190 G HA3 0.358 4.319 3.960 0.002 0.000 0.297 190 G C -2.103 172.794 174.900 -0.006 0.000 1.313 190 G CA -0.816 44.300 45.100 0.026 0.000 0.830 190 G HN 0.027 nan 8.290 nan 0.000 0.506 191 L N 0.965 122.182 121.223 -0.010 0.000 2.307 191 L HA 0.853 5.194 4.340 0.002 0.000 0.284 191 L C 0.672 177.502 176.870 -0.067 0.000 1.023 191 L CA -0.549 54.288 54.840 -0.004 0.000 0.810 191 L CB 1.263 43.358 42.059 0.059 0.000 1.231 191 L HN 1.208 nan 8.230 nan 0.000 0.423 192 A N 4.393 127.167 122.820 -0.076 0.000 2.451 192 A HA 0.468 4.789 4.320 0.002 0.000 0.266 192 A C 0.687 178.207 177.584 -0.106 0.000 1.119 192 A CA 0.235 52.200 52.037 -0.119 0.000 0.786 192 A CB 0.088 19.032 19.000 -0.092 0.000 1.061 192 A HN 1.321 nan 8.150 nan 0.000 0.503 193 V N 0.507 120.320 119.914 -0.168 0.000 3.432 193 V HA 0.666 4.787 4.120 0.002 0.000 0.298 193 V C 0.571 176.598 176.094 -0.111 0.000 1.464 193 V CA 0.564 62.796 62.300 -0.113 0.000 1.046 193 V CB -0.555 31.213 31.823 -0.092 0.000 0.887 193 V HN 1.619 nan 8.190 nan 0.000 0.441 194 G N -0.623 108.032 108.800 -0.241 0.000 2.342 194 G HA2 0.552 4.513 3.960 0.002 0.000 0.297 194 G HA3 0.552 4.513 3.960 0.002 0.000 0.297 194 G C -1.896 172.897 174.900 -0.179 0.000 1.313 194 G CA 0.095 45.105 45.100 -0.149 0.000 0.830 194 G HN 0.596 nan 8.290 nan 0.000 0.506 195 V N 0.120 120.026 119.914 -0.013 0.000 2.932 195 V HA 0.628 4.749 4.120 0.002 0.000 0.307 195 V C -0.702 175.421 176.094 0.048 0.000 1.147 195 V CA -0.555 61.728 62.300 -0.027 0.000 0.951 195 V CB 1.975 33.794 31.823 -0.008 0.000 1.031 195 V HN 0.741 nan 8.190 nan 0.000 0.426 196 I N 3.552 124.127 120.570 0.009 0.000 2.447 196 I HA 0.555 4.726 4.170 0.002 0.000 0.287 196 I C -0.212 175.896 176.117 -0.014 0.000 1.023 196 I CA -0.513 60.801 61.300 0.024 0.000 1.083 196 I CB 1.950 39.960 38.000 0.017 0.000 1.245 196 I HN 0.566 nan 8.210 nan 0.000 0.434 197 R N 5.962 126.455 120.500 -0.011 0.000 2.295 197 R HA 0.540 4.881 4.340 0.002 0.000 0.324 197 R C -0.436 175.841 176.300 -0.039 0.000 0.968 197 R CA 0.041 56.129 56.100 -0.021 0.000 0.837 197 R CB 0.736 31.028 30.300 -0.013 0.000 1.133 197 R HN 0.810 nan 8.270 nan 0.000 0.450 198 N N 1.654 120.324 118.700 -0.050 0.000 2.804 198 N HA -0.062 4.679 4.740 0.002 0.000 0.333 198 N C -0.711 174.752 175.510 -0.080 0.000 1.183 198 N CA 0.812 53.820 53.050 -0.070 0.000 0.819 198 N CB -1.108 37.334 38.487 -0.075 0.000 1.887 198 N HN 0.647 nan 8.380 nan 0.000 0.301 199 G N 1.166 109.897 108.800 -0.115 0.000 2.246 199 G HA2 -0.218 3.743 3.960 0.002 0.000 0.273 199 G HA3 -0.218 3.743 3.960 0.002 0.000 0.273 199 G C -0.532 174.393 174.900 0.042 0.000 1.055 199 G CA 0.825 45.865 45.100 -0.100 0.000 0.851 199 G HN 0.729 nan 8.290 nan 0.000 0.500 200 D N -0.156 120.224 120.400 -0.034 0.000 2.434 200 D HA 0.141 4.782 4.640 0.002 0.000 0.252 200 D C 1.581 177.849 176.300 -0.054 0.000 1.185 200 D CA 0.094 54.004 54.000 -0.151 0.000 0.886 200 D CB 0.086 40.748 40.800 -0.229 0.000 1.148 200 D HN 0.563 nan 8.370 nan 0.000 0.483 201 W N 4.377 125.695 121.300 0.030 0.000 3.077 201 W HA 0.143 4.804 4.660 0.002 0.000 0.245 201 W C 0.746 177.283 176.519 0.030 0.000 1.316 201 W CA -0.216 57.152 57.345 0.038 0.000 1.537 201 W CB -0.403 29.078 29.460 0.036 0.000 1.131 201 W HN 0.290 nan 8.180 nan 0.000 0.695 202 L N 1.245 122.248 121.223 -0.366 0.000 2.357 202 L HA 0.138 4.479 4.340 0.002 0.000 0.211 202 L C 0.976 177.789 176.870 -0.095 0.000 1.075 202 L CA 0.023 54.735 54.840 -0.212 0.000 0.830 202 L CB -0.583 41.269 42.059 -0.346 0.000 0.996 202 L HN -0.077 nan 8.230 nan 0.000 0.467 203 V N -1.646 118.206 119.914 -0.104 0.000 2.509 203 V HA 0.477 4.598 4.120 0.002 0.000 0.284 203 V C -1.894 174.197 176.094 -0.004 0.000 1.047 203 V CA -1.624 60.645 62.300 -0.051 0.000 0.952 203 V CB 0.097 31.883 31.823 -0.062 0.000 0.988 203 V HN 0.001 nan 8.190 nan 0.000 0.469 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.115 63.100 0.025 0.000 0.800 204 P CB 0.000 31.712 31.700 0.020 0.000 0.726