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 3lil_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYG 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.254 176.300 -0.076 0.000 1.140 105 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 105 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 106 G N 3.636 112.385 108.800 -0.085 0.000 2.516 106 G HA2 0.680 4.666 3.960 0.043 0.000 0.276 106 G HA3 0.680 4.666 3.960 0.043 0.000 0.276 106 G C -2.725 172.106 174.900 -0.116 0.000 1.390 106 G CA -0.843 44.203 45.100 -0.091 0.000 1.050 106 G HN 0.498 nan 8.290 nan 0.000 0.519 107 P HA 0.291 nan 4.420 nan 0.000 0.269 107 P C -0.272 176.908 177.300 -0.200 0.000 1.209 107 P CA -0.033 62.967 63.100 -0.168 0.000 0.776 107 P CB 1.235 32.817 31.700 -0.197 0.000 0.876 108 V N -1.539 118.255 119.914 -0.200 0.000 3.078 108 V HA 0.547 4.693 4.120 0.043 0.000 0.311 108 V C -0.962 175.081 176.094 -0.084 0.000 1.138 108 V CA -1.413 60.800 62.300 -0.146 0.000 1.007 108 V CB 1.413 33.094 31.823 -0.237 0.000 1.045 108 V HN 0.402 nan 8.190 nan 0.000 0.432 109 W N 1.589 123.064 121.300 0.293 0.000 2.253 109 W HA 0.516 5.209 4.660 0.054 0.000 0.322 109 W C 1.436 178.093 176.519 0.230 0.000 1.342 109 W CA -0.494 56.989 57.345 0.229 0.000 1.218 109 W CB 0.594 30.178 29.460 0.208 0.000 1.205 109 W HN 0.461 nan 8.180 nan 0.000 0.551 110 R N 2.223 122.929 120.500 0.344 0.000 2.310 110 R HA 0.026 4.392 4.340 0.043 0.000 0.202 110 R C 0.074 176.458 176.300 0.141 0.000 0.933 110 R CA 0.339 56.554 56.100 0.192 0.000 1.054 110 R CB -0.307 30.059 30.300 0.110 0.000 0.985 110 R HN 0.556 nan 8.270 nan 0.000 0.489 111 K N -1.310 119.216 120.400 0.211 0.000 2.443 111 K HA 0.355 4.700 4.320 0.043 0.000 0.251 111 K C -0.159 176.546 176.600 0.174 0.000 0.972 111 K CA -0.860 55.481 56.287 0.090 0.000 0.833 111 K CB 1.321 33.883 32.500 0.105 0.000 1.317 111 K HN -0.215 nan 8.250 nan 0.000 0.441 112 H N -0.292 118.808 119.070 0.049 0.000 2.622 112 H HA 0.094 4.680 4.556 0.050 0.000 0.269 112 H C -0.969 174.298 175.328 -0.103 0.000 0.977 112 H CA -0.129 55.896 56.048 -0.038 0.000 1.179 112 H CB 0.007 29.765 29.762 -0.007 0.000 1.458 112 H HN 0.577 nan 8.280 nan 0.000 0.531 113 Y N 1.095 121.352 120.300 -0.072 0.000 2.353 113 Y HA 0.456 5.015 4.550 0.015 0.000 0.340 113 Y C -0.896 174.876 175.900 -0.214 0.000 0.972 113 Y CA -0.732 57.271 58.100 -0.161 0.000 1.157 113 Y CB 0.287 38.689 38.460 -0.098 0.000 1.157 113 Y HN -0.136 nan 8.280 nan 0.000 0.495 114 I N 6.177 126.294 120.570 -0.755 0.000 2.466 114 I HA 0.292 4.488 4.170 0.043 0.000 0.289 114 I C -0.358 175.376 176.117 -0.639 0.000 1.026 114 I CA -0.779 60.109 61.300 -0.687 0.000 1.078 114 I CB 2.352 39.997 38.000 -0.592 0.000 1.249 114 I HN 0.601 nan 8.210 nan 0.000 0.429 115 T N 2.603 116.816 114.554 -0.569 0.000 2.928 115 T HA 0.654 5.030 4.350 0.043 0.000 0.284 115 T C -0.678 173.898 174.700 -0.206 0.000 1.008 115 T CA -0.524 61.330 62.100 -0.410 0.000 1.057 115 T CB 1.366 70.026 68.868 -0.347 0.000 1.018 115 T HN 0.503 nan 8.240 nan 0.000 0.493 116 Y N -0.411 119.701 120.300 -0.314 0.000 2.576 116 Y HA 0.833 5.400 4.550 0.029 0.000 0.346 116 Y C -0.545 175.283 175.900 -0.120 0.000 1.018 116 Y CA -1.652 56.319 58.100 -0.216 0.000 1.050 116 Y CB 1.771 40.041 38.460 -0.316 0.000 1.280 116 Y HN 0.945 nan 8.280 nan 0.000 0.474 117 R N 2.678 123.219 120.500 0.069 0.000 2.621 117 R HA 0.607 4.973 4.340 0.043 0.000 0.284 117 R C -2.010 174.350 176.300 0.099 0.000 0.998 117 R CA -0.735 55.362 56.100 -0.005 0.000 0.895 117 R CB 1.571 31.863 30.300 -0.013 0.000 1.195 117 R HN 0.948 nan 8.270 nan 0.000 0.450 118 I N 4.718 125.322 120.570 0.056 0.000 2.281 118 I HA 0.053 4.249 4.170 0.043 0.000 0.293 118 I C 1.035 177.118 176.117 -0.056 0.000 1.085 118 I CA -0.266 61.013 61.300 -0.035 0.000 1.257 118 I CB 1.077 38.967 38.000 -0.183 0.000 1.430 118 I HN 0.778 nan 8.210 nan 0.000 0.489 119 N N 5.644 124.339 118.700 -0.009 0.000 2.120 119 N HA -0.154 4.611 4.740 0.043 0.000 0.188 119 N C 0.203 175.742 175.510 0.047 0.000 1.024 119 N CA 1.335 54.405 53.050 0.033 0.000 0.852 119 N CB 0.277 38.795 38.487 0.052 0.000 1.003 119 N HN 0.785 nan 8.380 nan 0.000 0.424 120 N N -2.297 116.411 118.700 0.013 0.000 2.823 120 N HA 0.073 4.839 4.740 0.043 0.000 0.251 120 N C -1.906 173.600 175.510 -0.008 0.000 1.392 120 N CA -0.585 52.519 53.050 0.090 0.000 0.864 120 N CB 0.495 39.068 38.487 0.143 0.000 1.481 120 N HN -0.012 nan 8.380 nan 0.000 0.508 121 Y N -0.260 120.071 120.300 0.052 0.000 2.364 121 Y HA 0.346 4.921 4.550 0.042 0.000 0.340 121 Y C 1.016 176.704 175.900 -0.353 0.000 0.975 121 Y CA -0.675 57.345 58.100 -0.134 0.000 1.089 121 Y CB 2.026 40.431 38.460 -0.093 0.000 1.192 121 Y HN 0.579 nan 8.280 nan 0.000 0.454 122 T N 5.230 119.292 114.554 -0.820 0.000 2.928 122 T HA 0.052 4.428 4.350 0.043 0.000 0.305 122 T C -1.406 173.158 174.700 -0.226 0.000 1.035 122 T CA -1.247 60.468 62.100 -0.642 0.000 1.145 122 T CB 0.583 68.865 68.868 -0.976 0.000 0.963 122 T HN 0.513 nan 8.240 nan 0.000 0.545 123 P HA 0.073 nan 4.420 nan 0.000 0.242 123 P C 0.434 177.742 177.300 0.012 0.000 1.197 123 P CA 0.359 63.451 63.100 -0.013 0.000 0.765 123 P CB 0.276 31.993 31.700 0.029 0.000 0.936 124 D N -0.369 120.026 120.400 -0.007 0.000 2.224 124 D HA 0.016 4.682 4.640 0.043 0.000 0.205 124 D C 1.153 177.399 176.300 -0.089 0.000 0.965 124 D CA 1.149 55.149 54.000 -0.000 0.000 0.852 124 D CB -0.045 40.638 40.800 -0.195 0.000 0.947 124 D HN 0.299 nan 8.370 nan 0.000 0.494 125 M N 0.223 119.767 119.600 -0.092 0.000 2.690 125 M HA 0.211 4.717 4.480 0.043 0.000 0.302 125 M C -0.140 176.136 176.300 -0.040 0.000 1.234 125 M CA -0.876 54.382 55.300 -0.070 0.000 0.853 125 M CB 2.656 35.216 32.600 -0.067 0.000 1.748 125 M HN -0.168 nan 8.290 nan 0.000 0.469 126 N N 0.851 119.534 118.700 -0.028 0.000 2.503 126 N HA 0.225 4.991 4.740 0.043 0.000 0.267 126 N C 0.097 175.586 175.510 -0.035 0.000 1.214 126 N CA -0.536 52.491 53.050 -0.038 0.000 0.959 126 N CB 1.351 39.816 38.487 -0.037 0.000 1.142 126 N HN 0.653 nan 8.380 nan 0.000 0.455 127 R N 0.543 120.980 120.500 -0.105 0.000 2.103 127 R HA -0.182 4.184 4.340 0.043 0.000 0.242 127 R C 1.942 178.229 176.300 -0.022 0.000 1.142 127 R CA 2.090 58.073 56.100 -0.196 0.000 0.960 127 R CB -0.224 29.792 30.300 -0.474 0.000 0.858 127 R HN 0.775 nan 8.270 nan 0.000 0.439 128 E N 0.487 120.676 120.200 -0.018 0.000 2.153 128 E HA -0.198 4.178 4.350 0.043 0.000 0.194 128 E C 0.930 177.593 176.600 0.105 0.000 0.988 128 E CA 1.228 57.653 56.400 0.042 0.000 0.811 128 E CB -0.218 29.485 29.700 0.004 0.000 0.746 128 E HN 0.307 nan 8.360 nan 0.000 0.466 129 D N 1.171 121.619 120.400 0.079 0.000 2.149 129 D HA -0.054 4.612 4.640 0.043 0.000 0.201 129 D C 2.247 178.650 176.300 0.172 0.000 0.972 129 D CA 0.781 54.851 54.000 0.117 0.000 0.835 129 D CB -0.042 40.793 40.800 0.058 0.000 0.966 129 D HN 0.077 nan 8.370 nan 0.000 0.476 130 V N 1.624 121.635 119.914 0.161 0.000 2.295 130 V HA -0.216 3.930 4.120 0.043 0.000 0.246 130 V C 1.908 178.130 176.094 0.213 0.000 1.049 130 V CA 1.687 64.092 62.300 0.174 0.000 1.024 130 V CB -0.403 31.570 31.823 0.250 0.000 0.648 130 V HN 0.056 nan 8.190 nan 0.000 0.447 131 D N -0.991 119.584 120.400 0.291 0.000 2.116 131 D HA -0.233 4.433 4.640 0.043 0.000 0.193 131 D C 1.927 178.372 176.300 0.241 0.000 0.998 131 D CA 1.848 56.016 54.000 0.280 0.000 0.836 131 D CB -0.347 40.611 40.800 0.264 0.000 0.951 131 D HN 0.606 nan 8.370 nan 0.000 0.449 132 Y N 1.199 121.569 120.300 0.118 0.000 2.200 132 Y HA -0.149 4.430 4.550 0.050 0.000 0.290 132 Y C 2.292 178.247 175.900 0.092 0.000 1.137 132 Y CA 1.836 59.990 58.100 0.090 0.000 1.163 132 Y CB -0.173 38.319 38.460 0.053 0.000 0.988 132 Y HN -0.047 nan 8.280 nan 0.000 0.518 133 A N 0.399 123.297 122.820 0.131 0.000 1.902 133 A HA -0.158 4.188 4.320 0.043 0.000 0.217 133 A C 2.081 179.699 177.584 0.056 0.000 1.181 133 A CA 1.836 53.933 52.037 0.101 0.000 0.623 133 A CB -0.851 18.247 19.000 0.164 0.000 0.818 133 A HN 0.497 nan 8.150 nan 0.000 0.443 134 I N -0.383 120.197 120.570 0.016 0.000 2.202 134 I HA -0.164 4.032 4.170 0.043 0.000 0.242 134 I C 2.503 178.633 176.117 0.021 0.000 1.091 134 I CA 1.648 62.922 61.300 -0.044 0.000 1.368 134 I CB -1.311 36.693 38.000 0.006 0.000 1.058 134 I HN 0.447 nan 8.210 nan 0.000 0.410 135 R N 1.202 121.755 120.500 0.088 0.000 2.083 135 R HA -0.188 4.178 4.340 0.043 0.000 0.237 135 R C 2.245 178.563 176.300 0.029 0.000 1.137 135 R CA 1.489 57.659 56.100 0.117 0.000 0.951 135 R CB 0.035 30.399 30.300 0.106 0.000 0.851 135 R HN 0.149 nan 8.270 nan 0.000 0.434 136 K N 0.105 120.428 120.400 -0.128 0.000 2.148 136 K HA -0.062 4.284 4.320 0.043 0.000 0.204 136 K C 1.964 178.667 176.600 0.172 0.000 1.050 136 K CA 1.251 57.480 56.287 -0.096 0.000 0.942 136 K CB -0.288 31.961 32.500 -0.418 0.000 0.724 136 K HN 0.305 nan 8.250 nan 0.000 0.446 137 A N 0.454 123.349 122.820 0.124 0.000 1.930 137 A HA -0.096 4.250 4.320 0.043 0.000 0.217 137 A C 2.092 179.535 177.584 -0.236 0.000 1.175 137 A CA 1.077 53.018 52.037 -0.161 0.000 0.627 137 A CB -0.682 18.087 19.000 -0.384 0.000 0.815 137 A HN 0.200 nan 8.150 nan 0.000 0.443 138 F N -0.245 119.577 119.950 -0.212 0.000 2.186 138 F HA -0.165 4.383 4.527 0.036 0.000 0.299 138 F C 2.652 178.429 175.800 -0.038 0.000 1.090 138 F CA 1.697 59.492 58.000 -0.342 0.000 1.307 138 F CB -0.131 38.511 39.000 -0.596 0.000 1.019 138 F HN 0.330 nan 8.300 nan 0.000 0.489 139 Q N 0.314 120.230 119.800 0.193 0.000 2.170 139 Q HA -0.164 4.202 4.340 0.043 0.000 0.203 139 Q C 2.174 178.246 176.000 0.120 0.000 0.976 139 Q CA 1.412 57.325 55.803 0.183 0.000 0.858 139 Q CB -0.102 28.704 28.738 0.113 0.000 0.907 139 Q HN 0.289 nan 8.270 nan 0.000 0.433 140 V N -0.151 119.775 119.914 0.020 0.000 2.332 140 V HA -0.275 3.871 4.120 0.043 0.000 0.248 140 V C 1.558 177.542 176.094 -0.184 0.000 1.055 140 V CA 2.131 64.351 62.300 -0.134 0.000 1.038 140 V CB -0.611 31.012 31.823 -0.334 0.000 0.651 140 V HN 0.524 nan 8.190 nan 0.000 0.450 141 W N 0.262 121.616 121.300 0.090 0.000 2.453 141 W HA -0.088 4.587 4.660 0.024 0.000 0.289 141 W C 2.868 179.511 176.519 0.207 0.000 1.215 141 W CA 1.014 58.436 57.345 0.129 0.000 1.297 141 W CB -0.627 28.890 29.460 0.093 0.000 1.113 141 W HN 0.298 nan 8.180 nan 0.000 0.551 142 S N 0.082 116.091 115.700 0.515 0.000 2.419 142 S HA -0.201 4.295 4.470 0.043 0.000 0.233 142 S C 1.295 176.003 174.600 0.179 0.000 1.016 142 S CA 1.415 59.816 58.200 0.335 0.000 0.974 142 S CB -1.058 62.351 63.200 0.347 0.000 0.786 142 S HN 0.419 nan 8.310 nan 0.000 0.492 143 N N 1.077 119.869 118.700 0.153 0.000 2.348 143 N HA -0.057 4.709 4.740 0.043 0.000 0.185 143 N C 1.169 176.725 175.510 0.076 0.000 1.019 143 N CA 1.319 54.421 53.050 0.087 0.000 0.880 143 N CB -0.083 38.435 38.487 0.051 0.000 0.965 143 N HN 0.609 nan 8.380 nan 0.000 0.437 144 V N -3.253 116.728 119.914 0.110 0.000 3.253 144 V HA 0.311 4.457 4.120 0.043 0.000 0.320 144 V C 0.193 176.361 176.094 0.123 0.000 1.442 144 V CA -0.273 62.090 62.300 0.105 0.000 1.097 144 V CB 0.034 31.921 31.823 0.105 0.000 1.008 144 V HN 0.097 nan 8.190 nan 0.000 0.463 145 T N -3.308 111.311 114.554 0.107 0.000 2.812 145 T HA 0.609 4.985 4.350 0.043 0.000 0.294 145 T C -2.624 172.053 174.700 -0.038 0.000 1.159 145 T CA -0.883 61.252 62.100 0.059 0.000 1.008 145 T CB 1.602 70.508 68.868 0.063 0.000 1.289 145 T HN -0.004 nan 8.240 nan 0.000 0.514 146 P HA 0.275 nan 4.420 nan 0.000 0.253 146 P C 0.084 177.195 177.300 -0.314 0.000 1.260 146 P CA -0.142 62.815 63.100 -0.238 0.000 0.800 146 P CB -0.061 31.408 31.700 -0.385 0.000 1.162 147 L N 0.364 121.387 121.223 -0.334 0.000 2.397 147 L HA 0.236 4.602 4.340 0.043 0.000 0.271 147 L C 0.862 177.441 176.870 -0.485 0.000 1.148 147 L CA 0.044 54.598 54.840 -0.478 0.000 0.825 147 L CB 0.354 42.025 42.059 -0.648 0.000 1.117 147 L HN -0.167 nan 8.230 nan 0.000 0.456 148 K N 2.767 122.832 120.400 -0.559 0.000 2.316 148 K HA 0.619 4.965 4.320 0.043 0.000 0.251 148 K C -1.528 174.669 176.600 -0.671 0.000 0.934 148 K CA -0.603 55.439 56.287 -0.408 0.000 0.802 148 K CB 2.314 34.779 32.500 -0.058 0.000 1.171 148 K HN 0.174 nan 8.250 nan 0.000 0.426 149 F N 0.361 120.276 119.950 -0.058 0.000 2.518 149 F HA 0.357 4.912 4.527 0.046 0.000 0.323 149 F C 0.013 175.749 175.800 -0.107 0.000 1.129 149 F CA -0.642 57.236 58.000 -0.204 0.000 0.920 149 F CB 2.319 41.117 39.000 -0.337 0.000 1.160 149 F HN 0.254 nan 8.300 nan 0.000 0.440 150 S N 2.251 117.916 115.700 -0.058 0.000 2.521 150 S HA 0.388 4.884 4.470 0.043 0.000 0.295 150 S C -0.752 173.583 174.600 -0.442 0.000 1.098 150 S CA -0.982 57.157 58.200 -0.102 0.000 0.999 150 S CB 1.805 65.022 63.200 0.028 0.000 1.034 150 S HN 0.549 nan 8.310 nan 0.000 0.483 151 K N 3.891 123.918 120.400 -0.621 0.000 2.297 151 K HA 0.497 4.843 4.320 0.043 0.000 0.286 151 K C -0.371 175.966 176.600 -0.438 0.000 1.053 151 K CA -0.329 55.372 56.287 -0.977 0.000 0.940 151 K CB 0.187 32.229 32.500 -0.762 0.000 1.019 151 K HN 0.711 nan 8.250 nan 0.000 0.475 152 I N 0.609 120.954 120.570 -0.375 0.000 3.108 152 I HA 0.362 4.558 4.170 0.043 0.000 0.312 152 I C -0.460 175.582 176.117 -0.124 0.000 1.095 152 I CA -0.982 60.210 61.300 -0.180 0.000 1.000 152 I CB 2.318 40.241 38.000 -0.129 0.000 1.229 152 I HN 0.648 nan 8.210 nan 0.000 0.454 153 N N 0.224 118.888 118.700 -0.059 0.000 2.197 153 N HA 0.161 4.927 4.740 0.043 0.000 0.201 153 N C -0.100 175.408 175.510 -0.003 0.000 1.148 153 N CA 0.056 53.095 53.050 -0.018 0.000 0.883 153 N CB 0.992 39.481 38.487 0.004 0.000 1.012 153 N HN 0.750 nan 8.380 nan 0.000 0.507 154 T N -1.472 113.074 114.554 -0.013 0.000 2.661 154 T HA 0.559 4.935 4.350 0.043 0.000 0.305 154 T C -0.487 174.208 174.700 -0.008 0.000 1.441 154 T CA 0.274 62.373 62.100 -0.002 0.000 0.999 154 T CB 1.070 69.942 68.868 0.007 0.000 1.650 154 T HN 0.292 nan 8.240 nan 0.000 0.489 155 G N 1.487 110.287 108.800 0.001 0.000 2.508 155 G HA2 -0.099 3.887 3.960 0.043 0.000 0.220 155 G HA3 -0.099 3.887 3.960 0.043 0.000 0.220 155 G C -0.132 174.768 174.900 0.000 0.000 1.287 155 G CA 0.012 45.113 45.100 0.001 0.000 0.916 155 G HN 0.805 nan 8.290 nan 0.000 0.574 156 M N 1.911 121.510 119.600 -0.001 0.000 3.586 156 M HA 0.498 5.004 4.480 0.043 0.000 0.225 156 M C 0.993 177.279 176.300 -0.024 0.000 1.428 156 M CA 0.108 55.409 55.300 0.001 0.000 1.613 156 M CB -0.587 32.020 32.600 0.012 0.000 1.063 156 M HN 1.072 nan 8.290 nan 0.000 0.593 157 A N 1.102 123.906 122.820 -0.026 0.000 2.454 157 A HA 0.188 4.534 4.320 0.043 0.000 0.260 157 A C 0.917 178.481 177.584 -0.033 0.000 1.106 157 A CA -0.335 51.671 52.037 -0.053 0.000 0.780 157 A CB 0.360 19.340 19.000 -0.032 0.000 1.044 157 A HN 0.586 nan 8.150 nan 0.000 0.498 158 D N 1.763 122.098 120.400 -0.108 0.000 2.091 158 D HA -0.025 4.641 4.640 0.043 0.000 0.199 158 D C 0.293 176.601 176.300 0.013 0.000 0.980 158 D CA 1.560 55.483 54.000 -0.128 0.000 0.831 158 D CB 0.092 40.561 40.800 -0.551 0.000 0.987 158 D HN 0.595 nan 8.370 nan 0.000 0.460 159 I N 2.043 122.619 120.570 0.011 0.000 2.359 159 I HA 0.159 4.355 4.170 0.043 0.000 0.284 159 I C -0.264 175.955 176.117 0.169 0.000 1.018 159 I CA -0.382 61.006 61.300 0.147 0.000 1.173 159 I CB 1.641 39.766 38.000 0.208 0.000 1.326 159 I HN -0.240 nan 8.210 nan 0.000 0.462 160 L N 6.913 128.230 121.223 0.156 0.000 2.305 160 L HA 0.409 4.775 4.340 0.043 0.000 0.281 160 L C -0.289 176.684 176.870 0.172 0.000 1.085 160 L CA -0.649 54.282 54.840 0.152 0.000 0.813 160 L CB 1.461 43.607 42.059 0.145 0.000 1.157 160 L HN 0.280 nan 8.230 nan 0.000 0.436 161 V N 4.902 124.905 119.914 0.148 0.000 2.370 161 V HA 0.432 4.578 4.120 0.043 0.000 0.279 161 V C 0.006 176.116 176.094 0.028 0.000 1.029 161 V CA -0.467 61.896 62.300 0.105 0.000 0.870 161 V CB 1.951 33.802 31.823 0.047 0.000 0.984 161 V HN 0.436 nan 8.190 nan 0.000 0.451 162 V N 5.428 125.358 119.914 0.027 0.000 2.709 162 V HA 0.540 4.686 4.120 0.043 0.000 0.308 162 V C -0.958 175.039 176.094 -0.162 0.000 1.062 162 V CA -0.642 61.643 62.300 -0.026 0.000 0.901 162 V CB 2.073 33.860 31.823 -0.060 0.000 1.003 162 V HN 0.663 nan 8.190 nan 0.000 0.425 163 F N 3.019 122.977 119.950 0.013 0.000 2.427 163 F HA 0.861 5.413 4.527 0.042 0.000 0.346 163 F C 0.494 176.320 175.800 0.044 0.000 1.120 163 F CA -0.140 57.877 58.000 0.029 0.000 1.033 163 F CB 1.893 40.869 39.000 -0.039 0.000 1.126 163 F HN 0.669 nan 8.300 nan 0.000 0.462 164 A N 3.879 126.835 122.820 0.226 0.000 2.599 164 A HA 0.884 5.230 4.320 0.043 0.000 0.290 164 A C -1.301 176.444 177.584 0.269 0.000 1.101 164 A CA -1.036 51.102 52.037 0.169 0.000 0.674 164 A CB 2.098 21.096 19.000 -0.003 0.000 1.277 164 A HN 0.792 nan 8.150 nan 0.000 0.419 165 R N 0.159 120.827 120.500 0.280 0.000 2.807 165 R HA 0.701 5.067 4.340 0.043 0.000 0.276 165 R C 0.571 177.106 176.300 0.390 0.000 0.979 165 R CA 0.217 56.521 56.100 0.340 0.000 0.928 165 R CB 1.233 31.668 30.300 0.224 0.000 1.191 165 R HN 2.514 nan 8.270 nan 0.000 0.471 166 G N 1.560 110.614 108.800 0.425 0.000 2.652 166 G HA2 -0.354 3.632 3.960 0.043 0.000 0.318 166 G HA3 -0.354 3.632 3.960 0.043 0.000 0.318 166 G C -0.048 175.047 174.900 0.326 0.000 1.295 166 G CA 0.314 45.610 45.100 0.327 0.000 0.999 166 G HN 1.131 nan 8.290 nan 0.000 0.548 167 A N 1.434 124.358 122.820 0.173 0.000 2.396 167 A HA 0.563 4.909 4.320 0.043 0.000 0.279 167 A C 0.763 178.404 177.584 0.093 0.000 1.165 167 A CA 0.961 53.032 52.037 0.057 0.000 0.824 167 A CB -0.290 18.720 19.000 0.017 0.000 1.100 167 A HN 1.674 nan 8.150 nan 0.000 0.516 168 H N 1.999 121.079 119.070 0.016 0.000 2.637 168 H HA 0.401 4.983 4.556 0.043 0.000 0.245 168 H C 0.695 176.036 175.328 0.022 0.000 1.190 168 H CA 0.199 56.262 56.048 0.026 0.000 0.934 168 H CB -0.272 29.508 29.762 0.030 0.000 1.950 168 H HN 1.364 nan 8.280 nan 0.000 0.614 169 G N 1.470 110.183 108.800 -0.145 0.000 2.179 169 G HA2 -0.260 3.726 3.960 0.043 0.000 0.220 169 G HA3 -0.260 3.726 3.960 0.043 0.000 0.220 169 G C -0.343 174.526 174.900 -0.051 0.000 0.990 169 G CA 0.240 45.307 45.100 -0.055 0.000 0.646 169 G HN 0.743 nan 8.290 nan 0.000 0.517 170 D N -1.069 119.256 120.400 -0.126 0.000 2.758 170 D HA 0.557 5.223 4.640 0.043 0.000 0.279 170 D C -0.206 176.071 176.300 -0.039 0.000 1.111 170 D CA -0.632 53.387 54.000 0.031 0.000 1.109 170 D CB 0.164 41.158 40.800 0.322 0.000 1.428 170 D HN -0.164 nan 8.370 nan 0.000 0.586 171 D N -1.153 119.282 120.400 0.059 0.000 2.460 171 D HA 0.080 4.746 4.640 0.043 0.000 0.229 171 D C -0.305 175.739 176.300 -0.425 0.000 1.170 171 D CA 0.122 54.027 54.000 -0.158 0.000 0.827 171 D CB -0.070 40.636 40.800 -0.158 0.000 0.973 171 D HN 0.344 nan 8.370 nan 0.000 0.496 172 H N 0.236 119.130 119.070 -0.294 0.000 2.439 172 H HA 0.393 4.976 4.556 0.045 0.000 0.230 172 H C 0.077 175.117 175.328 -0.481 0.000 1.420 172 H CA -0.491 55.266 56.048 -0.485 0.000 1.305 172 H CB 0.635 29.790 29.762 -1.011 0.000 1.667 172 H HN 0.010 nan 8.280 nan 0.000 0.515 173 A N 1.515 124.188 122.820 -0.245 0.000 2.498 173 A HA 0.261 4.607 4.320 0.043 0.000 0.239 173 A C 0.057 177.641 177.584 -0.001 0.000 1.068 173 A CA 0.125 52.076 52.037 -0.143 0.000 0.766 173 A CB 0.050 19.014 19.000 -0.060 0.000 1.003 173 A HN 0.430 nan 8.150 nan 0.000 0.497 174 F N 0.053 120.163 119.950 0.267 0.000 2.368 174 F HA 0.310 4.862 4.527 0.042 0.000 0.308 174 F C 1.103 176.976 175.800 0.121 0.000 1.198 174 F CA -0.080 58.036 58.000 0.194 0.000 1.130 174 F CB 0.989 40.112 39.000 0.206 0.000 1.300 174 F HN 0.696 nan 8.300 nan 0.000 0.537 175 D N -0.680 119.917 120.400 0.328 0.000 2.673 175 D HA 0.337 5.003 4.640 0.043 0.000 0.278 175 D C 0.384 176.755 176.300 0.117 0.000 1.393 175 D CA 0.117 54.221 54.000 0.174 0.000 0.805 175 D CB 0.118 40.997 40.800 0.132 0.000 1.110 175 D HN 0.786 nan 8.370 nan 0.000 0.476 176 G N 1.106 109.982 108.800 0.126 0.000 2.750 176 G HA2 -0.283 3.703 3.960 0.043 0.000 0.228 176 G HA3 -0.283 3.703 3.960 0.043 0.000 0.228 176 G C -0.397 174.516 174.900 0.021 0.000 1.367 176 G CA -0.443 44.700 45.100 0.071 0.000 0.871 176 G HN 0.513 nan 8.290 nan 0.000 0.560 177 K N 0.801 121.199 120.400 -0.003 0.000 2.451 177 K HA 0.483 4.828 4.320 0.043 0.000 0.280 177 K C 1.089 177.661 176.600 -0.047 0.000 1.020 177 K CA 1.329 57.588 56.287 -0.045 0.000 1.008 177 K CB -0.210 32.262 32.500 -0.046 0.000 0.917 177 K HN 2.513 nan 8.250 nan 0.000 0.478 178 G N 2.259 111.010 108.800 -0.082 0.000 2.660 178 G HA2 0.117 4.102 3.960 0.043 0.000 0.247 178 G HA3 0.117 4.102 3.960 0.043 0.000 0.247 178 G C 0.432 175.308 174.900 -0.040 0.000 1.328 178 G CA -0.443 44.618 45.100 -0.065 0.000 0.884 178 G HN 1.305 nan 8.290 nan 0.000 0.531 179 G N -0.656 108.133 108.800 -0.018 0.000 2.622 179 G HA2 -0.137 3.849 3.960 0.043 0.000 0.307 179 G HA3 -0.137 3.849 3.960 0.043 0.000 0.307 179 G C 0.773 175.680 174.900 0.013 0.000 1.226 179 G CA 0.793 45.898 45.100 0.009 0.000 0.997 179 G HN 1.792 nan 8.290 nan 0.000 0.551 180 I N 2.129 122.735 120.570 0.060 0.000 2.668 180 I HA 0.101 4.297 4.170 0.043 0.000 0.285 180 I C 1.694 177.829 176.117 0.030 0.000 1.168 180 I CA 0.120 61.482 61.300 0.102 0.000 1.424 180 I CB 0.624 38.770 38.000 0.242 0.000 1.377 180 I HN 0.410 nan 8.210 nan 0.000 0.560 181 L N 6.412 127.648 121.223 0.022 0.000 2.357 181 L HA 0.408 4.774 4.340 0.043 0.000 0.211 181 L C 0.788 177.699 176.870 0.068 0.000 1.075 181 L CA 0.207 55.044 54.840 -0.005 0.000 0.830 181 L CB -0.114 41.945 42.059 -0.000 0.000 0.996 181 L HN 0.778 nan 8.230 nan 0.000 0.467 182 A N -0.902 121.972 122.820 0.091 0.000 2.566 182 A HA 0.624 4.970 4.320 0.043 0.000 0.290 182 A C -1.692 176.011 177.584 0.198 0.000 1.071 182 A CA -0.497 51.547 52.037 0.012 0.000 0.658 182 A CB 1.012 19.803 19.000 -0.348 0.000 1.285 182 A HN 0.394 nan 8.150 nan 0.000 0.427 183 H N -1.590 117.465 119.070 -0.024 0.000 3.014 183 H HA 0.918 5.501 4.556 0.045 0.000 0.337 183 H C -0.880 174.212 175.328 -0.392 0.000 1.320 183 H CA -0.363 55.580 56.048 -0.175 0.000 1.128 183 H CB 1.378 31.021 29.762 -0.198 0.000 1.862 183 H HN 1.829 nan 8.280 nan 0.000 0.536 184 A N 1.308 123.799 122.820 -0.547 0.000 2.572 184 A HA 0.603 4.949 4.320 0.043 0.000 0.295 184 A C -1.833 175.400 177.584 -0.584 0.000 1.072 184 A CA -0.841 50.856 52.037 -0.568 0.000 0.691 184 A CB 1.053 19.888 19.000 -0.274 0.000 1.291 184 A HN 0.446 nan 8.150 nan 0.000 0.404 185 F N 1.096 120.877 119.950 -0.281 0.000 2.385 185 F HA 0.548 5.100 4.527 0.041 0.000 0.336 185 F C 1.413 177.127 175.800 -0.142 0.000 1.100 185 F CA 0.389 58.265 58.000 -0.206 0.000 1.116 185 F CB 1.518 40.416 39.000 -0.172 0.000 1.166 185 F HN 0.762 nan 8.300 nan 0.000 0.511 186 G N 1.724 110.529 108.800 0.007 0.000 2.684 186 G HA2 0.357 4.343 3.960 0.043 0.000 0.255 186 G HA3 0.357 4.343 3.960 0.043 0.000 0.255 186 G C -2.760 172.039 174.900 -0.168 0.000 1.219 186 G CA -1.379 43.675 45.100 -0.076 0.000 0.901 186 G HN 0.329 nan 8.290 nan 0.000 0.548 187 P HA 0.347 nan 4.420 nan 0.000 0.264 187 P C 0.452 177.329 177.300 -0.705 0.000 1.183 187 P CA 0.915 63.376 63.100 -1.065 0.000 0.763 187 P CB 0.980 31.866 31.700 -1.356 0.000 0.807 188 G N 0.830 109.198 108.800 -0.720 0.000 2.321 188 G HA2 0.388 4.373 3.960 0.043 0.000 0.298 188 G HA3 0.388 4.373 3.960 0.043 0.000 0.298 188 G C -0.860 173.989 174.900 -0.084 0.000 1.385 188 G CA -0.413 44.511 45.100 -0.293 0.000 0.856 188 G HN 0.531 nan 8.290 nan 0.000 0.584 189 S N -0.528 115.163 115.700 -0.016 0.000 2.645 189 S HA 0.774 5.270 4.470 0.043 0.000 0.266 189 S C 1.489 176.099 174.600 0.017 0.000 1.258 189 S CA 0.925 59.157 58.200 0.053 0.000 0.990 189 S CB 1.113 64.335 63.200 0.036 0.000 0.967 189 S HN 2.841 nan 8.310 nan 0.000 0.556 190 G N 1.370 110.190 108.800 0.033 0.000 2.596 190 G HA2 -0.337 3.649 3.960 0.043 0.000 0.304 190 G HA3 -0.337 3.649 3.960 0.043 0.000 0.304 190 G C 0.678 175.557 174.900 -0.035 0.000 1.189 190 G CA 0.408 45.504 45.100 -0.006 0.000 0.986 190 G HN 1.180 nan 8.290 nan 0.000 0.548 191 I N 3.274 123.758 120.570 -0.144 0.000 2.756 191 I HA 0.171 4.367 4.170 0.043 0.000 0.262 191 I C 2.045 177.995 176.117 -0.278 0.000 1.225 191 I CA 1.070 62.196 61.300 -0.290 0.000 1.472 191 I CB -0.777 36.863 38.000 -0.600 0.000 1.094 191 I HN 0.755 nan 8.210 nan 0.000 0.454 192 G N 0.123 108.833 108.800 -0.150 0.000 2.287 192 G HA2 0.239 4.225 3.960 0.043 0.000 0.235 192 G HA3 0.239 4.225 3.960 0.043 0.000 0.235 192 G C 1.071 176.069 174.900 0.162 0.000 1.258 192 G CA 0.206 45.289 45.100 -0.028 0.000 0.884 192 G HN 0.674 nan 8.290 nan 0.000 0.518 193 G N 1.974 110.908 108.800 0.223 0.000 2.234 193 G HA2 -0.276 3.710 3.960 0.043 0.000 0.260 193 G HA3 -0.276 3.710 3.960 0.043 0.000 0.260 193 G C 0.305 175.359 174.900 0.257 0.000 0.987 193 G CA 0.543 45.890 45.100 0.412 0.000 0.625 193 G HN 0.830 nan 8.290 nan 0.000 0.532 194 D N 1.086 121.596 120.400 0.183 0.000 2.372 194 D HA 0.596 5.262 4.640 0.043 0.000 0.243 194 D C 0.487 176.741 176.300 -0.077 0.000 1.121 194 D CA 1.039 55.097 54.000 0.097 0.000 0.898 194 D CB 1.359 42.214 40.800 0.093 0.000 1.202 194 D HN 0.832 nan 8.370 nan 0.000 0.428 195 A N 2.589 125.361 122.820 -0.082 0.000 2.319 195 A HA 0.454 4.800 4.320 0.043 0.000 0.310 195 A C -0.947 176.510 177.584 -0.212 0.000 1.152 195 A CA -0.624 51.249 52.037 -0.273 0.000 0.783 195 A CB 0.495 19.398 19.000 -0.161 0.000 1.184 195 A HN 0.665 nan 8.150 nan 0.000 0.474 196 H N 1.019 119.747 119.070 -0.570 0.000 2.466 196 H HA 0.551 5.133 4.556 0.043 0.000 0.338 196 H C -1.482 173.552 175.328 -0.490 0.000 1.091 196 H CA -0.451 55.375 56.048 -0.371 0.000 1.207 196 H CB 1.752 31.364 29.762 -0.250 0.000 1.466 196 H HN 0.599 nan 8.280 nan 0.000 0.493 197 F N 1.007 120.849 119.950 -0.180 0.000 2.482 197 F HA 0.092 4.643 4.527 0.040 0.000 0.331 197 F C 0.321 176.005 175.800 -0.193 0.000 1.115 197 F CA -0.994 56.799 58.000 -0.345 0.000 0.955 197 F CB 1.393 39.737 39.000 -1.094 0.000 1.136 197 F HN 0.514 nan 8.300 nan 0.000 0.452 198 D N 2.603 122.852 120.400 -0.252 0.000 2.342 198 D HA -0.010 4.656 4.640 0.043 0.000 0.260 198 D C 1.032 177.483 176.300 0.252 0.000 1.278 198 D CA 0.288 53.917 54.000 -0.619 0.000 0.910 198 D CB 0.929 41.171 40.800 -0.931 0.000 1.079 198 D HN 0.580 nan 8.370 nan 0.000 0.496 199 E N 2.505 122.886 120.200 0.302 0.000 2.333 199 E HA -0.146 4.230 4.350 0.043 0.000 0.198 199 E C 0.636 177.380 176.600 0.239 0.000 1.007 199 E CA 0.899 57.545 56.400 0.410 0.000 0.845 199 E CB 0.150 30.032 29.700 0.303 0.000 0.766 199 E HN 0.421 nan 8.360 nan 0.000 0.507 200 D N 0.578 121.051 120.400 0.121 0.000 2.371 200 D HA -0.056 4.610 4.640 0.043 0.000 0.221 200 D C 0.036 176.313 176.300 -0.039 0.000 0.986 200 D CA 0.451 54.481 54.000 0.051 0.000 0.899 200 D CB 0.056 40.883 40.800 0.045 0.000 0.902 200 D HN 0.231 nan 8.370 nan 0.000 0.530 201 E N -0.031 120.086 120.200 -0.138 0.000 2.345 201 E HA 0.131 4.506 4.350 0.043 0.000 0.259 201 E C -0.343 176.009 176.600 -0.413 0.000 1.117 201 E CA -0.576 55.563 56.400 -0.434 0.000 0.913 201 E CB 0.759 29.877 29.700 -0.970 0.000 1.057 201 E HN -0.046 nan 8.360 nan 0.000 0.432 202 F N 1.758 121.371 119.950 -0.562 0.000 2.293 202 F HA 0.259 4.814 4.527 0.046 0.000 0.370 202 F C -0.929 174.626 175.800 -0.409 0.000 1.090 202 F CA -1.277 56.506 58.000 -0.363 0.000 1.133 202 F CB 0.200 39.083 39.000 -0.196 0.000 1.360 202 F HN 0.305 nan 8.300 nan 0.000 0.489 203 W N 5.060 126.108 121.300 -0.419 0.000 2.253 203 W HA 0.427 5.114 4.660 0.046 0.000 0.322 203 W C 0.388 176.594 176.519 -0.521 0.000 1.342 203 W CA -0.140 57.003 57.345 -0.337 0.000 1.218 203 W CB 0.984 30.330 29.460 -0.190 0.000 1.205 203 W HN 0.586 nan 8.180 nan 0.000 0.551 204 T N -2.230 112.298 114.554 -0.044 0.000 2.865 204 T HA 0.378 4.754 4.350 0.043 0.000 0.294 204 T C 0.690 175.468 174.700 0.129 0.000 1.119 204 T CA -0.343 61.722 62.100 -0.059 0.000 1.007 204 T CB 1.507 70.344 68.868 -0.051 0.000 1.225 204 T HN 0.415 nan 8.240 nan 0.000 0.515 205 T N -2.171 112.467 114.554 0.140 0.000 3.100 205 T HA 0.256 4.632 4.350 0.043 0.000 0.253 205 T C 0.469 175.509 174.700 0.566 0.000 1.118 205 T CA 0.656 62.920 62.100 0.272 0.000 1.058 205 T CB -0.369 68.594 68.868 0.157 0.000 0.953 205 T HN 0.739 nan 8.240 nan 0.000 0.515 206 H N 0.495 119.633 119.070 0.114 0.000 4.181 206 H HA 0.544 5.126 4.556 0.043 0.000 0.406 206 H C 1.641 176.894 175.328 -0.125 0.000 1.526 206 H CA -0.113 55.997 56.048 0.103 0.000 1.012 206 H CB 0.626 30.412 29.762 0.039 0.000 1.221 206 H HN 0.098 nan 8.280 nan 0.000 0.765 207 S N -0.459 115.016 115.700 -0.374 0.000 2.470 207 S HA 0.152 4.648 4.470 0.043 0.000 0.225 207 S C 1.223 175.649 174.600 -0.290 0.000 1.006 207 S CA 0.342 58.004 58.200 -0.897 0.000 0.934 207 S CB -0.540 62.015 63.200 -1.076 0.000 0.778 207 S HN 0.648 nan 8.310 nan 0.000 0.517 208 G N 0.674 109.418 108.800 -0.093 0.000 2.664 208 G HA2 0.438 4.424 3.960 0.043 0.000 0.242 208 G HA3 0.438 4.424 3.960 0.043 0.000 0.242 208 G C 0.931 175.859 174.900 0.046 0.000 1.225 208 G CA -0.150 44.958 45.100 0.014 0.000 0.849 208 G HN 1.096 nan 8.290 nan 0.000 0.581 209 G N -0.354 108.501 108.800 0.093 0.000 2.632 209 G HA2 -0.156 3.830 3.960 0.043 0.000 0.322 209 G HA3 -0.156 3.830 3.960 0.043 0.000 0.322 209 G C 0.276 175.110 174.900 -0.109 0.000 1.326 209 G CA 0.817 45.947 45.100 0.050 0.000 0.986 209 G HN 1.427 nan 8.290 nan 0.000 0.541 210 T N 1.466 115.858 114.554 -0.270 0.000 2.786 210 T HA 0.441 4.817 4.350 0.043 0.000 0.283 210 T C 0.232 174.937 174.700 0.008 0.000 0.992 210 T CA -0.444 61.431 62.100 -0.376 0.000 0.954 210 T CB 1.299 69.657 68.868 -0.849 0.000 0.934 210 T HN 0.702 nan 8.240 nan 0.000 0.440 211 N N 3.300 122.180 118.700 0.300 0.000 2.438 211 N HA 0.000 4.766 4.740 0.043 0.000 0.267 211 N C 0.963 176.763 175.510 0.482 0.000 1.222 211 N CA -0.330 52.988 53.050 0.448 0.000 0.930 211 N CB 0.717 39.576 38.487 0.621 0.000 1.083 211 N HN 0.445 nan 8.380 nan 0.000 0.476 212 L N 6.828 128.317 121.223 0.442 0.000 2.046 212 L HA -0.079 4.287 4.340 0.043 0.000 0.208 212 L C 1.899 178.863 176.870 0.156 0.000 1.077 212 L CA 1.641 56.660 54.840 0.297 0.000 0.747 212 L CB -0.993 41.133 42.059 0.110 0.000 0.896 212 L HN 0.689 nan 8.230 nan 0.000 0.432 213 F N -0.270 119.710 119.950 0.050 0.000 2.065 213 F HA -0.306 4.242 4.527 0.034 0.000 0.298 213 F C 2.073 177.813 175.800 -0.101 0.000 1.112 213 F CA 2.189 60.153 58.000 -0.061 0.000 1.212 213 F CB -0.296 38.663 39.000 -0.069 0.000 0.975 213 F HN 0.067 nan 8.300 nan 0.000 0.476 214 L N -0.300 120.752 121.223 -0.285 0.000 2.056 214 L HA -0.211 4.155 4.340 0.043 0.000 0.207 214 L C 2.388 179.165 176.870 -0.154 0.000 1.078 214 L CA 1.764 56.318 54.840 -0.476 0.000 0.749 214 L CB -1.087 40.879 42.059 -0.155 0.000 0.901 214 L HN 0.215 nan 8.230 nan 0.000 0.433 215 T N -0.127 114.518 114.554 0.152 0.000 2.746 215 T HA -0.155 4.221 4.350 0.043 0.000 0.267 215 T C 2.011 176.845 174.700 0.223 0.000 1.039 215 T CA 1.269 63.542 62.100 0.289 0.000 1.142 215 T CB -0.233 68.953 68.868 0.529 0.000 0.866 215 T HN 0.439 nan 8.240 nan 0.000 0.444 216 A N 1.008 123.891 122.820 0.106 0.000 1.933 216 A HA -0.033 4.312 4.320 0.043 0.000 0.218 216 A C 2.579 180.071 177.584 -0.152 0.000 1.175 216 A CA 1.198 53.247 52.037 0.020 0.000 0.628 216 A CB -0.999 17.883 19.000 -0.197 0.000 0.814 216 A HN 0.352 nan 8.150 nan 0.000 0.444 217 V N -0.496 119.229 119.914 -0.316 0.000 2.287 217 V HA -0.319 3.827 4.120 0.043 0.000 0.248 217 V C 2.456 178.633 176.094 0.139 0.000 1.053 217 V CA 2.574 64.737 62.300 -0.228 0.000 1.027 217 V CB -1.015 30.426 31.823 -0.637 0.000 0.646 217 V HN 0.865 nan 8.190 nan 0.000 0.447 218 H N 0.130 119.188 119.070 -0.019 0.000 2.319 218 H HA -0.159 4.423 4.556 0.044 0.000 0.299 218 H C 2.337 177.603 175.328 -0.103 0.000 1.092 218 H CA 2.025 58.080 56.048 0.012 0.000 1.302 218 H CB 0.143 29.933 29.762 0.046 0.000 1.373 218 H HN 0.320 nan 8.280 nan 0.000 0.497 219 E N 0.339 120.576 120.200 0.063 0.000 2.106 219 E HA -0.103 4.273 4.350 0.043 0.000 0.192 219 E C 2.532 179.034 176.600 -0.163 0.000 0.984 219 E CA 0.957 57.335 56.400 -0.037 0.000 0.806 219 E CB -0.159 29.440 29.700 -0.168 0.000 0.750 219 E HN 0.616 nan 8.360 nan 0.000 0.458 220 I N 0.768 121.208 120.570 -0.217 0.000 2.361 220 I HA -0.174 4.022 4.170 0.043 0.000 0.251 220 I C 2.396 178.214 176.117 -0.497 0.000 1.133 220 I CA 1.102 62.181 61.300 -0.367 0.000 1.413 220 I CB -0.488 37.156 38.000 -0.594 0.000 1.073 220 I HN 0.104 nan 8.210 nan 0.000 0.424 221 G N 0.313 108.779 108.800 -0.558 0.000 2.446 221 G HA2 -0.269 3.717 3.960 0.043 0.000 0.217 221 G HA3 -0.269 3.717 3.960 0.043 0.000 0.217 221 G C 1.514 176.090 174.900 -0.539 0.000 1.168 221 G CA 0.805 45.379 45.100 -0.877 0.000 0.771 221 G HN 0.353 nan 8.290 nan 0.000 0.551 222 H N 0.795 119.653 119.070 -0.352 0.000 2.353 222 H HA -0.005 4.578 4.556 0.044 0.000 0.300 222 H C 3.008 178.226 175.328 -0.182 0.000 1.090 222 H CA 1.405 57.287 56.048 -0.276 0.000 1.327 222 H CB -0.480 29.117 29.762 -0.275 0.000 1.383 222 H HN 0.291 nan 8.280 nan 0.000 0.508 223 S N 0.452 116.140 115.700 -0.019 0.000 2.442 223 S HA -0.040 4.456 4.470 0.043 0.000 0.236 223 S C 2.186 176.942 174.600 0.260 0.000 1.007 223 S CA 0.560 58.825 58.200 0.109 0.000 0.965 223 S CB -0.071 63.199 63.200 0.118 0.000 0.773 223 S HN 0.290 nan 8.310 nan 0.000 0.504 224 L N -0.018 121.268 121.223 0.104 0.000 2.567 224 L HA 0.278 4.644 4.340 0.043 0.000 0.225 224 L C 1.680 178.650 176.870 0.167 0.000 1.119 224 L CA 0.472 55.463 54.840 0.251 0.000 0.871 224 L CB -0.084 41.997 42.059 0.036 0.000 1.036 224 L HN 0.495 nan 8.230 nan 0.000 0.459 225 G N -0.117 108.680 108.800 -0.005 0.000 2.205 225 G HA2 -0.173 3.813 3.960 0.043 0.000 0.180 225 G HA3 -0.173 3.813 3.960 0.043 0.000 0.180 225 G C 0.098 174.952 174.900 -0.076 0.000 1.004 225 G CA -0.643 44.424 45.100 -0.055 0.000 0.670 225 G HN 0.090 nan 8.290 nan 0.000 0.496 226 L N 1.284 122.435 121.223 -0.120 0.000 2.397 226 L HA 0.593 4.959 4.340 0.043 0.000 0.271 226 L C 1.413 178.252 176.870 -0.053 0.000 1.148 226 L CA 0.134 54.897 54.840 -0.129 0.000 0.825 226 L CB 0.975 42.886 42.059 -0.247 0.000 1.117 226 L HN 0.221 nan 8.230 nan 0.000 0.456 227 G N 0.333 109.110 108.800 -0.038 0.000 2.568 227 G HA2 0.336 4.322 3.960 0.043 0.000 0.293 227 G HA3 0.336 4.322 3.960 0.043 0.000 0.293 227 G C -0.674 174.232 174.900 0.009 0.000 1.347 227 G CA -0.584 44.501 45.100 -0.025 0.000 1.039 227 G HN 0.644 nan 8.290 nan 0.000 0.523 228 H N -1.064 118.077 119.070 0.119 0.000 2.771 228 H HA 0.354 4.936 4.556 0.043 0.000 0.364 228 H C 0.398 175.768 175.328 0.070 0.000 1.133 228 H CA 0.379 56.483 56.048 0.093 0.000 1.423 228 H CB 1.120 30.931 29.762 0.082 0.000 1.425 228 H HN 0.381 nan 8.280 nan 0.000 0.606 229 S N 0.341 116.197 115.700 0.259 0.000 2.549 229 S HA 0.121 4.617 4.470 0.043 0.000 0.297 229 S C 0.913 175.673 174.600 0.267 0.000 1.115 229 S CA -0.467 57.867 58.200 0.224 0.000 1.059 229 S CB 0.888 64.228 63.200 0.235 0.000 1.046 229 S HN 0.730 nan 8.310 nan 0.000 0.506 230 S N 2.079 117.920 115.700 0.235 0.000 2.575 230 S HA 0.119 4.615 4.470 0.043 0.000 0.215 230 S C 0.115 174.943 174.600 0.380 0.000 0.966 230 S CA -0.254 58.122 58.200 0.293 0.000 0.911 230 S CB -0.189 63.113 63.200 0.169 0.000 0.780 230 S HN 0.711 nan 8.310 nan 0.000 0.514 231 D N 3.297 123.870 120.400 0.288 0.000 2.339 231 D HA 0.257 4.923 4.640 0.043 0.000 0.241 231 D C -1.569 174.673 176.300 -0.097 0.000 1.183 231 D CA -2.338 51.720 54.000 0.098 0.000 0.859 231 D CB 1.701 42.543 40.800 0.071 0.000 1.067 231 D HN 0.055 nan 8.370 nan 0.000 0.484 232 P HA -0.121 nan 4.420 nan 0.000 0.228 232 P C 0.830 177.831 177.300 -0.498 0.000 1.151 232 P CA 0.566 63.017 63.100 -1.082 0.000 0.770 232 P CB 0.486 31.715 31.700 -0.785 0.000 0.786 233 K N -0.407 119.848 120.400 -0.241 0.000 2.365 233 K HA 0.151 4.497 4.320 0.043 0.000 0.197 233 K C 1.193 177.755 176.600 -0.063 0.000 1.042 233 K CA 0.096 56.301 56.287 -0.137 0.000 0.987 233 K CB -0.063 32.376 32.500 -0.102 0.000 0.779 233 K HN 0.087 nan 8.250 nan 0.000 0.484 234 A N 1.011 123.832 122.820 0.002 0.000 2.327 234 A HA 0.163 4.509 4.320 0.043 0.000 0.283 234 A C 1.324 179.021 177.584 0.188 0.000 1.127 234 A CA -0.290 51.806 52.037 0.098 0.000 0.810 234 A CB 1.092 20.182 19.000 0.150 0.000 1.066 234 A HN -0.024 nan 8.150 nan 0.000 0.492 235 V N 2.632 122.672 119.914 0.210 0.000 2.720 235 V HA -0.138 4.008 4.120 0.043 0.000 0.256 235 V C 1.533 177.859 176.094 0.388 0.000 1.082 235 V CA 1.807 64.284 62.300 0.296 0.000 1.101 235 V CB -0.455 31.563 31.823 0.325 0.000 0.693 235 V HN 0.786 nan 8.190 nan 0.000 0.479 236 M N -0.911 118.875 119.600 0.310 0.000 2.618 236 M HA 0.169 4.675 4.480 0.043 0.000 0.240 236 M C 0.611 177.151 176.300 0.400 0.000 1.123 236 M CA -0.419 55.026 55.300 0.240 0.000 1.060 236 M CB -1.213 31.442 32.600 0.093 0.000 1.535 236 M HN 0.319 nan 8.290 nan 0.000 0.507 237 F N 2.558 122.631 119.950 0.205 0.000 2.595 237 F HA 0.063 4.615 4.527 0.042 0.000 0.359 237 F C -1.373 174.453 175.800 0.045 0.000 1.147 237 F CA -1.229 56.834 58.000 0.105 0.000 1.341 237 F CB 0.474 39.509 39.000 0.058 0.000 1.104 237 F HN -0.013 nan 8.300 nan 0.000 0.603 238 P HA -0.056 nan 4.420 nan 0.000 0.218 238 P C -0.385 176.713 177.300 -0.337 0.000 1.149 238 P CA 1.331 64.005 63.100 -0.710 0.000 0.817 238 P CB -0.126 31.090 31.700 -0.805 0.000 0.785 239 T N -3.216 111.239 114.554 -0.165 0.000 2.795 239 T HA 0.302 4.678 4.350 0.043 0.000 0.282 239 T C -0.542 174.248 174.700 0.150 0.000 0.980 239 T CA -0.930 61.195 62.100 0.041 0.000 1.012 239 T CB 0.516 69.450 68.868 0.110 0.000 0.936 239 T HN -0.051 nan 8.240 nan 0.000 0.457 240 Y N 3.349 123.647 120.300 -0.003 0.000 2.497 240 Y HA 0.360 4.935 4.550 0.042 0.000 0.334 240 Y C 0.338 176.282 175.900 0.073 0.000 1.199 240 Y CA 0.113 58.226 58.100 0.022 0.000 1.425 240 Y CB 0.532 38.995 38.460 0.006 0.000 1.291 240 Y HN 0.946 nan 8.280 nan 0.000 0.562 241 K N 5.328 125.366 120.400 -0.604 0.000 2.527 241 K HA 0.295 4.641 4.320 0.043 0.000 0.260 241 K C -2.234 173.963 176.600 -0.671 0.000 0.937 241 K CA -1.035 54.948 56.287 -0.506 0.000 0.826 241 K CB 1.237 33.651 32.500 -0.144 0.000 1.359 241 K HN 0.634 nan 8.250 nan 0.000 0.434 242 Y N 2.128 122.151 120.300 -0.462 0.000 2.309 242 Y HA 0.500 5.077 4.550 0.044 0.000 0.327 242 Y C -0.960 174.879 175.900 -0.102 0.000 1.172 242 Y CA -0.027 57.926 58.100 -0.246 0.000 1.280 242 Y CB 1.383 39.830 38.460 -0.021 0.000 1.234 242 Y HN 0.483 nan 8.280 nan 0.000 0.512 243 V N 5.951 125.242 119.914 -1.038 0.000 2.969 243 V HA 0.271 4.417 4.120 0.043 0.000 0.304 243 V C -1.289 174.221 176.094 -0.973 0.000 1.192 243 V CA -0.893 60.961 62.300 -0.743 0.000 0.962 243 V CB 1.961 33.642 31.823 -0.237 0.000 1.045 243 V HN 0.914 nan 8.190 nan 0.000 0.428 244 D N 3.126 123.210 120.400 -0.528 0.000 2.472 244 D HA 0.058 4.724 4.640 0.043 0.000 0.237 244 D C 1.260 177.471 176.300 -0.148 0.000 1.141 244 D CA 0.966 54.802 54.000 -0.272 0.000 0.875 244 D CB 0.995 41.751 40.800 -0.073 0.000 1.192 244 D HN 0.608 nan 8.370 nan 0.000 0.450 245 I N 3.232 123.720 120.570 -0.138 0.000 2.264 245 I HA -0.281 3.915 4.170 0.043 0.000 0.248 245 I C 1.253 177.340 176.117 -0.050 0.000 1.111 245 I CA 1.113 62.330 61.300 -0.139 0.000 1.382 245 I CB -0.019 37.729 38.000 -0.420 0.000 1.060 245 I HN 0.434 nan 8.210 nan 0.000 0.418 246 N N 0.082 118.752 118.700 -0.050 0.000 2.459 246 N HA -0.089 4.677 4.740 0.043 0.000 0.181 246 N C 1.434 176.943 175.510 -0.001 0.000 1.046 246 N CA 1.619 54.657 53.050 -0.019 0.000 0.904 246 N CB -0.034 38.445 38.487 -0.014 0.000 0.964 246 N HN 0.426 nan 8.380 nan 0.000 0.444 247 T N -0.101 114.455 114.554 0.003 0.000 3.015 247 T HA 0.090 4.466 4.350 0.043 0.000 0.250 247 T C 0.397 175.099 174.700 0.005 0.000 1.057 247 T CA -0.497 61.598 62.100 -0.009 0.000 1.066 247 T CB 0.048 68.900 68.868 -0.027 0.000 0.959 247 T HN 0.093 nan 8.240 nan 0.000 0.488 248 F N 4.170 124.078 119.950 -0.071 0.000 2.607 248 F HA 0.283 4.831 4.527 0.036 0.000 0.374 248 F C 0.287 176.060 175.800 -0.046 0.000 1.104 248 F CA -0.202 57.769 58.000 -0.047 0.000 1.296 248 F CB 0.380 39.413 39.000 0.055 0.000 1.085 248 F HN -0.214 nan 8.300 nan 0.000 0.584 249 R N 6.771 126.638 120.500 -1.056 0.000 2.621 249 R HA 0.368 4.734 4.340 0.043 0.000 0.284 249 R C -1.031 174.562 176.300 -1.179 0.000 0.998 249 R CA -1.097 54.474 56.100 -0.881 0.000 0.895 249 R CB 1.628 31.678 30.300 -0.417 0.000 1.195 249 R HN 0.753 nan 8.270 nan 0.000 0.450 250 L N 2.023 122.748 121.223 -0.831 0.000 2.543 250 L HA -0.016 4.350 4.340 0.043 0.000 0.285 250 L C 1.221 177.898 176.870 -0.323 0.000 1.236 250 L CA 0.503 55.042 54.840 -0.500 0.000 0.871 250 L CB 0.271 42.122 42.059 -0.346 0.000 1.121 250 L HN 0.755 nan 8.230 nan 0.000 0.501 251 S N 2.044 117.627 115.700 -0.196 0.000 2.645 251 S HA 0.333 4.829 4.470 0.043 0.000 0.266 251 S C 1.041 175.607 174.600 -0.058 0.000 1.258 251 S CA -0.248 57.882 58.200 -0.116 0.000 0.990 251 S CB 1.575 64.736 63.200 -0.065 0.000 0.967 251 S HN 0.686 nan 8.310 nan 0.000 0.556 252 A N 0.428 123.223 122.820 -0.041 0.000 1.972 252 A HA -0.090 4.256 4.320 0.043 0.000 0.219 252 A C 1.762 179.358 177.584 0.020 0.000 1.169 252 A CA 1.992 54.021 52.037 -0.012 0.000 0.635 252 A CB -1.305 17.686 19.000 -0.014 0.000 0.810 252 A HN 0.992 nan 8.150 nan 0.000 0.446 253 D N -0.267 120.149 120.400 0.027 0.000 2.123 253 D HA -0.132 4.534 4.640 0.043 0.000 0.200 253 D C 1.350 177.706 176.300 0.094 0.000 0.976 253 D CA 1.379 55.413 54.000 0.056 0.000 0.831 253 D CB -0.103 40.733 40.800 0.061 0.000 0.974 253 D HN 0.379 nan 8.370 nan 0.000 0.469 254 D N -0.076 120.391 120.400 0.110 0.000 2.117 254 D HA -0.132 4.534 4.640 0.043 0.000 0.197 254 D C 2.274 178.721 176.300 0.245 0.000 0.987 254 D CA 0.763 54.889 54.000 0.211 0.000 0.829 254 D CB -0.149 40.764 40.800 0.190 0.000 0.961 254 D HN 0.375 nan 8.370 nan 0.000 0.460 255 I N 0.855 121.510 120.570 0.142 0.000 2.252 255 I HA -0.214 3.981 4.170 0.043 0.000 0.245 255 I C 2.696 178.889 176.117 0.128 0.000 1.102 255 I CA 0.722 62.105 61.300 0.139 0.000 1.385 255 I CB -0.181 37.856 38.000 0.062 0.000 1.064 255 I HN -0.086 nan 8.210 nan 0.000 0.414 256 R N 1.241 121.796 120.500 0.091 0.000 2.096 256 R HA -0.191 4.175 4.340 0.043 0.000 0.240 256 R C 2.275 178.625 176.300 0.083 0.000 1.139 256 R CA 2.055 58.199 56.100 0.074 0.000 0.952 256 R CB -0.791 29.541 30.300 0.054 0.000 0.854 256 R HN 0.431 nan 8.270 nan 0.000 0.436 257 G N 1.106 109.966 108.800 0.099 0.000 2.446 257 G HA2 -0.282 3.704 3.960 0.043 0.000 0.217 257 G HA3 -0.282 3.704 3.960 0.043 0.000 0.217 257 G C 1.378 176.331 174.900 0.088 0.000 1.168 257 G CA 0.831 45.979 45.100 0.080 0.000 0.771 257 G HN 0.371 nan 8.290 nan 0.000 0.551 258 I N 0.460 121.129 120.570 0.165 0.000 2.353 258 I HA -0.048 4.148 4.170 0.043 0.000 0.248 258 I C 2.800 179.051 176.117 0.223 0.000 1.119 258 I CA 1.089 62.515 61.300 0.210 0.000 1.417 258 I CB -0.169 38.033 38.000 0.336 0.000 1.078 258 I HN 0.220 nan 8.210 nan 0.000 0.421 259 Q N -0.537 119.369 119.800 0.175 0.000 2.291 259 Q HA -0.123 4.243 4.340 0.043 0.000 0.205 259 Q C 2.205 178.252 176.000 0.077 0.000 0.970 259 Q CA 1.480 57.364 55.803 0.134 0.000 0.876 259 Q CB -0.130 28.672 28.738 0.106 0.000 0.935 259 Q HN 0.461 nan 8.270 nan 0.000 0.455 260 S N 0.806 116.535 115.700 0.048 0.000 2.428 260 S HA -0.022 4.474 4.470 0.043 0.000 0.230 260 S C 1.871 176.435 174.600 -0.060 0.000 1.014 260 S CA 0.728 58.929 58.200 0.002 0.000 0.957 260 S CB 0.030 63.230 63.200 -0.001 0.000 0.784 260 S HN 0.300 nan 8.310 nan 0.000 0.499 261 L N -1.371 119.785 121.223 -0.111 0.000 2.249 261 L HA 0.118 4.484 4.340 0.043 0.000 0.207 261 L C 1.388 177.907 176.870 -0.584 0.000 1.090 261 L CA 1.055 55.665 54.840 -0.383 0.000 0.802 261 L CB -0.161 41.593 42.059 -0.509 0.000 0.947 261 L HN 0.316 nan 8.230 nan 0.000 0.453 262 Y N -0.939 119.396 120.300 0.059 0.000 2.437 262 Y HA 0.453 5.039 4.550 0.060 0.000 0.266 262 Y C 1.193 177.112 175.900 0.032 0.000 1.077 262 Y CA 0.095 58.232 58.100 0.061 0.000 1.235 262 Y CB 0.596 39.074 38.460 0.030 0.000 1.303 262 Y HN 0.103 nan 8.280 nan 0.000 0.536 263 G N 0.000 108.892 108.800 0.153 0.000 5.446 263 G HA2 0.000 3.986 3.960 0.043 0.000 0.244 263 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 263 G CA 0.000 45.161 45.100 0.102 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925