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 1kn9_1_B DATA FIRST_RESID 78 DATA SEQUENCE SFIYEPFQIP SGSMMPTLLI GDFILVEKFA XXXXXXXXXX XXXXXXHPKR DATA SEQUENCE GDIVVFKYPE DPKLDYIKRA VGLPGDKVTY DPVSKELTIQ PGcSSGQAcE DATA SEQUENCE NALPVTYSNV EPSDFVQTFS RRNGGEATSG FFEVPKNETK ENGIRLSERK DATA SEQUENCE ETLGDVTHRI LTVPIAQDQV GMYYQQPGQQ LATWIVPPGQ YFMMGDNRDN DATA SEQUENCE SADSRYWGFV PEANLVGRAT AIWMSFDXXX XXXXXGLRLS RIGGIH 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.560 174.600 -0.067 0.000 1.055 78 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 78 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 79 F N 3.032 122.935 119.950 -0.079 0.000 2.496 79 F HA 0.847 5.374 4.527 -0.001 0.000 0.341 79 F C -0.308 175.399 175.800 -0.154 0.000 1.134 79 F CA -1.236 56.681 58.000 -0.138 0.000 0.968 79 F CB 0.153 39.050 39.000 -0.171 0.000 1.205 79 F HN 0.898 nan 8.300 nan 0.000 0.436 80 I N 2.860 123.336 120.570 -0.158 0.000 2.440 80 I HA 0.552 4.721 4.170 -0.001 0.000 0.294 80 I C -0.940 175.035 176.117 -0.236 0.000 0.995 80 I CA -0.815 60.410 61.300 -0.125 0.000 1.306 80 I CB 1.441 39.395 38.000 -0.077 0.000 1.407 80 I HN 0.669 nan 8.210 nan 0.000 0.501 81 Y N 6.141 126.229 120.300 -0.355 0.000 2.650 81 Y HA 0.195 4.745 4.550 -0.001 0.000 0.343 81 Y C 0.357 176.111 175.900 -0.244 0.000 1.078 81 Y CA -0.723 57.013 58.100 -0.606 0.000 1.356 81 Y CB 0.100 37.795 38.460 -1.274 0.000 1.204 81 Y HN 0.486 nan 8.280 nan 0.000 0.508 82 E N 5.514 125.735 120.200 0.035 0.000 2.558 82 E HA -0.076 4.274 4.350 -0.001 0.000 0.255 82 E C -1.630 175.045 176.600 0.125 0.000 0.968 82 E CA -1.253 55.030 56.400 -0.195 0.000 0.939 82 E CB 0.644 29.901 29.700 -0.738 0.000 0.921 82 E HN 0.432 nan 8.360 nan 0.000 0.477 83 P HA -0.028 nan 4.420 nan 0.000 0.245 83 P C 0.081 177.587 177.300 0.343 0.000 1.206 83 P CA 0.322 63.603 63.100 0.303 0.000 0.781 83 P CB 0.061 31.873 31.700 0.186 0.000 0.994 84 F N -0.348 119.767 119.950 0.275 0.000 2.399 84 F HA 0.586 5.113 4.527 -0.001 0.000 0.328 84 F C 0.278 175.948 175.800 -0.218 0.000 1.084 84 F CA -1.982 56.053 58.000 0.060 0.000 1.053 84 F CB -0.042 38.959 39.000 0.001 0.000 1.209 84 F HN -0.280 nan 8.300 nan 0.000 0.502 85 Q N 2.124 121.845 119.800 -0.131 0.000 2.259 85 Q HA 0.376 4.715 4.340 -0.001 0.000 0.246 85 Q C -0.397 175.524 176.000 -0.133 0.000 0.920 85 Q CA -1.030 54.471 55.803 -0.504 0.000 0.895 85 Q CB 1.763 30.173 28.738 -0.545 0.000 1.220 85 Q HN 0.501 nan 8.270 nan 0.000 0.439 86 I N 4.704 125.173 120.570 -0.167 0.000 2.662 86 I HA -0.065 4.105 4.170 -0.001 0.000 0.285 86 I C -1.198 174.814 176.117 -0.175 0.000 1.161 86 I CA -1.279 59.948 61.300 -0.123 0.000 1.415 86 I CB 0.238 38.163 38.000 -0.125 0.000 1.385 86 I HN 0.562 nan 8.210 nan 0.000 0.552 87 P HA -0.020 nan 4.420 nan 0.000 0.230 87 P C 0.360 177.547 177.300 -0.188 0.000 1.168 87 P CA 0.483 63.459 63.100 -0.206 0.000 0.793 87 P CB 0.611 32.159 31.700 -0.254 0.000 0.851 88 S N -1.490 114.092 115.700 -0.198 0.000 2.715 88 S HA 0.661 5.130 4.470 -0.001 0.000 0.307 88 S C 0.853 175.372 174.600 -0.136 0.000 1.119 88 S CA -0.209 57.901 58.200 -0.150 0.000 0.937 88 S CB 1.241 64.333 63.200 -0.179 0.000 1.150 88 S HN -0.006 nan 8.310 nan 0.000 0.521 89 G N 0.228 108.975 108.800 -0.087 0.000 3.502 89 G HA2 0.213 4.173 3.960 -0.001 0.000 0.267 89 G HA3 0.213 4.173 3.960 -0.001 0.000 0.267 89 G C 0.955 175.688 174.900 -0.279 0.000 1.090 89 G CA 0.276 45.228 45.100 -0.248 0.000 0.795 89 G HN 0.967 nan 8.290 nan 0.000 0.535 90 S N -0.226 115.390 115.700 -0.141 0.000 2.507 90 S HA 0.039 4.508 4.470 -0.001 0.000 0.235 90 S C 1.729 176.266 174.600 -0.105 0.000 0.988 90 S CA 0.562 58.708 58.200 -0.090 0.000 0.944 90 S CB -0.108 63.083 63.200 -0.016 0.000 0.762 90 S HN 0.131 nan 8.310 nan 0.000 0.526 91 M N 0.773 120.286 119.600 -0.146 0.000 2.405 91 M HA 0.451 4.930 4.480 -0.001 0.000 0.292 91 M C -0.040 176.152 176.300 -0.180 0.000 1.111 91 M CA -0.046 55.177 55.300 -0.128 0.000 0.979 91 M CB -0.573 31.970 32.600 -0.096 0.000 1.426 91 M HN 0.381 nan 8.290 nan 0.000 0.509 92 M N 2.341 121.768 119.600 -0.288 0.000 2.252 92 M HA 0.040 4.520 4.480 -0.001 0.000 0.333 92 M C -1.184 174.977 176.300 -0.232 0.000 1.111 92 M CA -0.414 54.654 55.300 -0.387 0.000 1.140 92 M CB 0.380 32.550 32.600 -0.718 0.000 1.538 92 M HN -0.140 nan 8.290 nan 0.000 0.448 93 P HA 0.090 nan 4.420 nan 0.000 0.261 93 P C 0.616 177.867 177.300 -0.083 0.000 1.268 93 P CA 0.489 63.483 63.100 -0.176 0.000 0.833 93 P CB 0.064 31.799 31.700 0.058 0.000 1.231 94 T N 0.433 114.942 114.554 -0.075 0.000 2.684 94 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 94 T C 0.719 175.378 174.700 -0.069 0.000 1.036 94 T CA 1.155 63.218 62.100 -0.063 0.000 1.148 94 T CB -0.270 68.548 68.868 -0.083 0.000 0.863 94 T HN 0.015 nan 8.240 nan 0.000 0.436 95 L N 0.811 121.970 121.223 -0.106 0.000 2.362 95 L HA 0.547 4.886 4.340 -0.001 0.000 0.275 95 L C -0.739 176.029 176.870 -0.170 0.000 0.998 95 L CA -0.517 54.259 54.840 -0.106 0.000 0.820 95 L CB 1.697 43.702 42.059 -0.089 0.000 1.270 95 L HN 0.138 nan 8.230 nan 0.000 0.415 96 L N 3.555 124.686 121.223 -0.153 0.000 2.330 96 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 96 L C -0.045 176.721 176.870 -0.173 0.000 1.013 96 L CA -1.008 53.712 54.840 -0.199 0.000 0.816 96 L CB 1.923 43.898 42.059 -0.140 0.000 1.287 96 L HN 0.387 nan 8.230 nan 0.000 0.435 97 I N 1.931 122.391 120.570 -0.183 0.000 2.742 97 I HA 0.027 4.197 4.170 -0.001 0.000 0.287 97 I C 1.177 177.191 176.117 -0.170 0.000 1.186 97 I CA 1.264 62.464 61.300 -0.166 0.000 1.417 97 I CB 0.241 38.156 38.000 -0.141 0.000 1.377 97 I HN 0.996 nan 8.210 nan 0.000 0.556 98 G N 3.942 112.621 108.800 -0.202 0.000 2.184 98 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.206 98 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.206 98 G C -0.064 174.675 174.900 -0.268 0.000 0.995 98 G CA -0.584 44.383 45.100 -0.221 0.000 0.651 98 G HN 0.559 nan 8.290 nan 0.000 0.511 99 D N 0.070 120.328 120.400 -0.236 0.000 2.304 99 D HA 0.586 5.225 4.640 -0.001 0.000 0.247 99 D C -0.058 176.035 176.300 -0.345 0.000 1.089 99 D CA 0.273 54.165 54.000 -0.180 0.000 0.910 99 D CB 0.647 41.390 40.800 -0.095 0.000 1.199 99 D HN 0.066 nan 8.370 nan 0.000 0.426 100 F N 1.155 120.949 119.950 -0.260 0.000 2.436 100 F HA 0.411 4.938 4.527 -0.001 0.000 0.340 100 F C 0.634 176.306 175.800 -0.213 0.000 1.113 100 F CA -0.989 56.784 58.000 -0.378 0.000 1.022 100 F CB 1.022 39.398 39.000 -1.040 0.000 1.128 100 F HN 0.122 nan 8.300 nan 0.000 0.466 101 I N 2.185 122.868 120.570 0.188 0.000 2.693 101 I HA 0.530 4.700 4.170 -0.001 0.000 0.303 101 I C -1.487 174.805 176.117 0.292 0.000 1.025 101 I CA -1.040 60.399 61.300 0.231 0.000 1.086 101 I CB 2.136 40.198 38.000 0.103 0.000 1.268 101 I HN 0.369 nan 8.210 nan 0.000 0.440 102 L N 6.202 127.506 121.223 0.136 0.000 2.257 102 L HA 0.543 4.882 4.340 -0.001 0.000 0.290 102 L C -0.896 175.895 176.870 -0.133 0.000 1.044 102 L CA -0.383 54.360 54.840 -0.161 0.000 0.810 102 L CB 1.356 43.236 42.059 -0.297 0.000 1.193 102 L HN 0.550 nan 8.230 nan 0.000 0.425 103 V N 5.738 125.558 119.914 -0.157 0.000 2.409 103 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 103 V C -0.004 175.985 176.094 -0.174 0.000 1.020 103 V CA -0.760 61.459 62.300 -0.135 0.000 0.848 103 V CB 1.798 33.571 31.823 -0.083 0.000 0.990 103 V HN 0.811 nan 8.190 nan 0.000 0.430 104 E N 3.393 123.474 120.200 -0.199 0.000 2.109 104 E HA 0.656 5.006 4.350 -0.001 0.000 0.278 104 E C -0.033 176.395 176.600 -0.287 0.000 0.954 104 E CA -0.714 55.569 56.400 -0.196 0.000 0.779 104 E CB 1.253 30.862 29.700 -0.153 0.000 1.093 104 E HN 0.573 nan 8.360 nan 0.000 0.401 105 K N 2.891 123.161 120.400 -0.216 0.000 2.414 105 K HA 0.056 4.375 4.320 -0.001 0.000 0.272 105 K C -0.059 176.421 176.600 -0.200 0.000 0.993 105 K CA -0.016 56.134 56.287 -0.229 0.000 0.964 105 K CB -0.260 32.190 32.500 -0.083 0.000 0.925 105 K HN 0.549 nan 8.250 nan 0.000 0.487 106 F N 0.282 120.234 119.950 0.004 0.000 2.558 106 F HA 0.262 4.789 4.527 -0.001 0.000 0.298 106 F C 1.409 177.213 175.800 0.007 0.000 1.119 106 F CA 0.954 58.955 58.000 0.002 0.000 1.451 106 F CB -0.116 38.881 39.000 -0.004 0.000 1.091 106 F HN 0.739 nan 8.300 nan 0.000 0.563 125 P HA 0.324 nan 4.420 nan 0.000 0.272 125 P C -0.717 176.541 177.300 -0.071 0.000 1.230 125 P CA -0.110 62.745 63.100 -0.409 0.000 0.788 125 P CB 1.101 32.511 31.700 -0.483 0.000 0.949 126 K N 1.016 121.436 120.400 0.033 0.000 2.221 126 K HA 0.391 4.710 4.320 -0.001 0.000 0.243 126 K C 0.343 176.996 176.600 0.088 0.000 0.968 126 K CA -0.902 55.427 56.287 0.069 0.000 0.846 126 K CB 1.619 34.163 32.500 0.073 0.000 1.141 126 K HN 0.307 nan 8.250 nan 0.000 0.434 127 R N 0.329 120.885 120.500 0.093 0.000 2.538 127 R HA -0.021 4.319 4.340 -0.001 0.000 0.282 127 R C 0.858 177.215 176.300 0.095 0.000 1.009 127 R CA 1.446 57.605 56.100 0.099 0.000 1.063 127 R CB 0.028 30.381 30.300 0.088 0.000 0.945 127 R HN 1.050 nan 8.270 nan 0.000 0.414 128 G N 2.341 111.197 108.800 0.093 0.000 2.195 128 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.246 128 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.246 128 G C -0.213 174.724 174.900 0.062 0.000 0.984 128 G CA -0.085 45.067 45.100 0.087 0.000 0.633 128 G HN 0.595 nan 8.290 nan 0.000 0.525 129 D N 0.571 121.017 120.400 0.076 0.000 2.389 129 D HA 0.398 5.037 4.640 -0.001 0.000 0.247 129 D C 1.076 177.415 176.300 0.065 0.000 1.128 129 D CA 0.007 54.060 54.000 0.088 0.000 0.884 129 D CB 0.682 41.564 40.800 0.137 0.000 1.194 129 D HN 0.341 nan 8.370 nan 0.000 0.441 130 I N 2.564 123.167 120.570 0.054 0.000 2.347 130 I HA 0.062 4.231 4.170 -0.001 0.000 0.294 130 I C -0.122 176.052 176.117 0.096 0.000 1.090 130 I CA -0.399 60.927 61.300 0.045 0.000 1.314 130 I CB 0.478 38.487 38.000 0.015 0.000 1.423 130 I HN -0.118 nan 8.210 nan 0.000 0.503 131 V N 7.485 127.488 119.914 0.149 0.000 2.483 131 V HA 0.338 4.457 4.120 -0.001 0.000 0.295 131 V C 0.188 176.474 176.094 0.320 0.000 1.035 131 V CA -0.759 61.673 62.300 0.219 0.000 0.896 131 V CB 2.059 34.011 31.823 0.215 0.000 0.986 131 V HN 0.342 nan 8.190 nan 0.000 0.447 132 V N 6.070 126.128 119.914 0.240 0.000 2.439 132 V HA 0.625 4.745 4.120 -0.001 0.000 0.282 132 V C -0.264 176.022 176.094 0.321 0.000 1.039 132 V CA -0.167 62.257 62.300 0.206 0.000 0.913 132 V CB 0.781 32.669 31.823 0.108 0.000 0.983 132 V HN 0.824 nan 8.190 nan 0.000 0.460 133 F N 2.058 122.068 119.950 0.099 0.000 2.754 133 F HA 0.742 5.269 4.527 -0.001 0.000 0.320 133 F C -0.761 175.082 175.800 0.072 0.000 1.156 133 F CA -1.826 56.224 58.000 0.082 0.000 0.950 133 F CB 1.566 40.609 39.000 0.070 0.000 1.388 133 F HN 0.170 nan 8.300 nan 0.000 0.485 134 K N 1.131 121.650 120.400 0.198 0.000 2.240 134 K HA 0.235 4.554 4.320 -0.001 0.000 0.271 134 K C -1.498 175.155 176.600 0.088 0.000 1.018 134 K CA -0.795 55.530 56.287 0.064 0.000 0.874 134 K CB 1.036 33.576 32.500 0.067 0.000 1.098 134 K HN 0.622 nan 8.250 nan 0.000 0.458 135 Y N 5.394 125.518 120.300 -0.294 0.000 2.815 135 Y HA -0.050 4.499 4.550 -0.001 0.000 0.346 135 Y C -1.820 173.864 175.900 -0.360 0.000 1.267 135 Y CA -1.666 56.096 58.100 -0.564 0.000 1.604 135 Y CB 0.295 38.259 38.460 -0.826 0.000 1.218 135 Y HN 0.598 nan 8.280 nan 0.000 0.527 136 P HA -0.259 nan 4.420 nan 0.000 0.217 136 P C 1.060 178.030 177.300 -0.549 0.000 1.162 136 P CA 2.731 65.557 63.100 -0.456 0.000 0.901 136 P CB 0.247 31.709 31.700 -0.398 0.000 0.793 137 E N -1.442 118.182 120.200 -0.961 0.000 2.110 137 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 137 E C 0.694 177.048 176.600 -0.411 0.000 0.988 137 E CA 0.861 56.859 56.400 -0.671 0.000 0.804 137 E CB -0.219 29.006 29.700 -0.792 0.000 0.745 137 E HN 0.246 nan 8.360 nan 0.000 0.458 138 D N -0.686 119.473 120.400 -0.402 0.000 2.405 138 D HA 0.068 4.707 4.640 -0.001 0.000 0.264 138 D C -2.135 174.160 176.300 -0.008 0.000 1.240 138 D CA -1.840 52.125 54.000 -0.057 0.000 0.893 138 D CB 1.014 41.898 40.800 0.140 0.000 1.198 138 D HN -0.134 nan 8.370 nan 0.000 0.514 139 P HA -0.130 nan 4.420 nan 0.000 0.234 139 P C 0.858 178.161 177.300 0.004 0.000 1.162 139 P CA 0.399 63.485 63.100 -0.023 0.000 0.759 139 P CB 0.520 32.202 31.700 -0.030 0.000 0.813 140 K N -1.022 119.384 120.400 0.010 0.000 2.362 140 K HA 0.041 4.361 4.320 -0.001 0.000 0.200 140 K C 1.005 177.601 176.600 -0.006 0.000 1.046 140 K CA 0.694 56.983 56.287 0.003 0.000 0.952 140 K CB -0.242 32.259 32.500 0.001 0.000 0.753 140 K HN 0.185 nan 8.250 nan 0.000 0.466 141 L N 0.729 121.962 121.223 0.017 0.000 2.334 141 L HA 0.354 4.694 4.340 -0.001 0.000 0.272 141 L C -0.562 176.303 176.870 -0.008 0.000 1.020 141 L CA -0.540 54.293 54.840 -0.013 0.000 0.812 141 L CB 1.471 43.554 42.059 0.041 0.000 1.264 141 L HN -0.059 nan 8.230 nan 0.000 0.439 142 D N 1.115 121.436 120.400 -0.132 0.000 2.344 142 D HA 0.403 5.043 4.640 -0.001 0.000 0.239 142 D C -0.677 175.455 176.300 -0.280 0.000 1.064 142 D CA -0.023 53.869 54.000 -0.181 0.000 0.829 142 D CB 1.378 42.054 40.800 -0.207 0.000 1.129 142 D HN 0.155 nan 8.370 nan 0.000 0.506 143 Y N 1.107 120.962 120.300 -0.742 0.000 2.534 143 Y HA 0.561 5.110 4.550 -0.001 0.000 0.329 143 Y C 0.179 175.696 175.900 -0.638 0.000 1.154 143 Y CA -1.035 56.590 58.100 -0.791 0.000 1.192 143 Y CB 1.085 38.911 38.460 -1.057 0.000 1.275 143 Y HN 0.151 nan 8.280 nan 0.000 0.491 144 I N 2.571 123.067 120.570 -0.123 0.000 2.468 144 I HA 0.414 4.583 4.170 -0.001 0.000 0.285 144 I C -0.639 175.603 176.117 0.209 0.000 1.039 144 I CA -0.653 60.690 61.300 0.071 0.000 1.074 144 I CB 1.146 39.151 38.000 0.010 0.000 1.228 144 I HN 0.328 nan 8.210 nan 0.000 0.436 145 K N 3.936 124.555 120.400 0.365 0.000 2.469 145 K HA 0.567 4.886 4.320 -0.001 0.000 0.268 145 K C -0.893 175.788 176.600 0.135 0.000 1.027 145 K CA -1.054 55.388 56.287 0.258 0.000 0.893 145 K CB 2.243 34.960 32.500 0.361 0.000 1.460 145 K HN 0.411 nan 8.250 nan 0.000 0.449 146 R N 0.506 121.029 120.500 0.039 0.000 2.294 146 R HA 0.455 4.794 4.340 -0.001 0.000 0.319 146 R C -0.648 175.662 176.300 0.017 0.000 0.984 146 R CA -0.329 55.767 56.100 -0.007 0.000 0.861 146 R CB 1.088 31.325 30.300 -0.105 0.000 1.104 146 R HN 0.715 nan 8.270 nan 0.000 0.451 147 A N 4.450 127.291 122.820 0.036 0.000 2.475 147 A HA 0.128 4.448 4.320 -0.001 0.000 0.293 147 A C 0.696 178.345 177.584 0.109 0.000 1.252 147 A CA -0.345 51.731 52.037 0.065 0.000 0.920 147 A CB 0.591 19.621 19.000 0.050 0.000 1.125 147 A HN 0.691 nan 8.150 nan 0.000 0.528 148 V N 2.782 122.782 119.914 0.143 0.000 2.825 148 V HA 0.198 4.318 4.120 -0.001 0.000 0.246 148 V C 1.413 177.608 176.094 0.169 0.000 1.068 148 V CA 1.660 64.058 62.300 0.162 0.000 1.088 148 V CB 0.314 32.250 31.823 0.187 0.000 0.733 148 V HN 0.910 nan 8.190 nan 0.000 0.468 149 G N -0.071 108.863 108.800 0.223 0.000 2.590 149 G HA2 0.656 4.615 3.960 -0.001 0.000 0.310 149 G HA3 0.656 4.615 3.960 -0.001 0.000 0.310 149 G C -1.145 173.854 174.900 0.164 0.000 1.347 149 G CA -0.426 44.777 45.100 0.172 0.000 0.963 149 G HN 0.142 nan 8.290 nan 0.000 0.494 150 L N 1.670 122.934 121.223 0.067 0.000 2.365 150 L HA 0.461 4.800 4.340 -0.001 0.000 0.267 150 L C -2.146 174.621 176.870 -0.171 0.000 1.033 150 L CA -2.379 52.429 54.840 -0.052 0.000 0.802 150 L CB 2.129 44.194 42.059 0.009 0.000 1.267 150 L HN 0.233 nan 8.230 nan 0.000 0.457 151 P HA -0.028 nan 4.420 nan 0.000 0.260 151 P C 0.647 177.852 177.300 -0.158 0.000 1.172 151 P CA 1.322 64.254 63.100 -0.281 0.000 0.760 151 P CB 0.398 31.917 31.700 -0.302 0.000 0.773 152 G N 2.564 111.281 108.800 -0.138 0.000 2.284 152 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.230 152 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.230 152 G C 0.007 174.875 174.900 -0.053 0.000 1.021 152 G CA -0.275 44.773 45.100 -0.086 0.000 0.619 152 G HN 0.496 nan 8.290 nan 0.000 0.510 153 D N 1.192 121.566 120.400 -0.043 0.000 2.455 153 D HA 0.370 5.009 4.640 -0.001 0.000 0.241 153 D C 0.549 176.850 176.300 0.002 0.000 1.138 153 D CA 0.461 54.455 54.000 -0.010 0.000 0.877 153 D CB 1.018 41.824 40.800 0.010 0.000 1.187 153 D HN 0.489 nan 8.370 nan 0.000 0.451 154 K N 2.092 122.496 120.400 0.006 0.000 2.264 154 K HA 0.347 4.666 4.320 -0.001 0.000 0.277 154 K C -1.316 175.292 176.600 0.012 0.000 1.067 154 K CA -0.600 55.695 56.287 0.013 0.000 0.900 154 K CB 0.646 33.147 32.500 0.000 0.000 1.124 154 K HN 0.105 nan 8.250 nan 0.000 0.469 155 V N 3.924 123.844 119.914 0.010 0.000 2.398 155 V HA 0.303 4.423 4.120 -0.001 0.000 0.286 155 V C -0.315 175.818 176.094 0.066 0.000 1.026 155 V CA -0.569 61.717 62.300 -0.023 0.000 0.868 155 V CB 1.697 33.345 31.823 -0.292 0.000 0.982 155 V HN 0.813 nan 8.190 nan 0.000 0.443 156 T N 4.776 119.383 114.554 0.088 0.000 2.824 156 T HA 0.482 4.831 4.350 -0.001 0.000 0.282 156 T C -1.348 173.498 174.700 0.243 0.000 0.993 156 T CA -0.323 61.837 62.100 0.099 0.000 0.967 156 T CB 1.090 69.972 68.868 0.023 0.000 0.960 156 T HN 0.510 nan 8.240 nan 0.000 0.441 157 Y N 2.928 123.328 120.300 0.166 0.000 2.328 157 Y HA 0.434 4.983 4.550 -0.001 0.000 0.337 157 Y C -0.470 175.516 175.900 0.143 0.000 0.966 157 Y CA -1.550 56.670 58.100 0.200 0.000 1.136 157 Y CB 1.069 39.724 38.460 0.325 0.000 1.170 157 Y HN 0.497 nan 8.280 nan 0.000 0.470 158 D N 8.426 128.622 120.400 -0.340 0.000 2.380 158 D HA 0.261 4.901 4.640 -0.001 0.000 0.230 158 D C -2.085 173.880 176.300 -0.558 0.000 1.154 158 D CA -2.465 51.347 54.000 -0.314 0.000 0.859 158 D CB 1.905 42.569 40.800 -0.225 0.000 1.045 158 D HN 0.341 nan 8.370 nan 0.000 0.495 159 P HA -0.144 nan 4.420 nan 0.000 0.216 159 P C 1.429 178.655 177.300 -0.122 0.000 1.150 159 P CA 0.585 63.606 63.100 -0.132 0.000 0.837 159 P CB 0.425 32.130 31.700 0.009 0.000 0.786 160 V N -0.057 119.780 119.914 -0.128 0.000 2.407 160 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 160 V C 2.347 178.371 176.094 -0.116 0.000 1.041 160 V CA 2.355 64.600 62.300 -0.092 0.000 1.040 160 V CB -1.542 30.236 31.823 -0.075 0.000 0.671 160 V HN 0.250 nan 8.190 nan 0.000 0.455 161 S N -1.306 114.289 115.700 -0.175 0.000 2.524 161 S HA 0.053 4.523 4.470 -0.001 0.000 0.216 161 S C 0.856 175.304 174.600 -0.252 0.000 0.987 161 S CA 0.063 58.148 58.200 -0.191 0.000 0.909 161 S CB -0.260 62.820 63.200 -0.199 0.000 0.781 161 S HN 0.579 nan 8.310 nan 0.000 0.521 162 K N 1.089 121.289 120.400 -0.333 0.000 3.162 162 K HA -0.137 4.182 4.320 -0.001 0.000 0.268 162 K C -0.982 175.421 176.600 -0.328 0.000 1.062 162 K CA 0.775 56.862 56.287 -0.333 0.000 0.769 162 K CB -1.726 30.761 32.500 -0.022 0.000 1.274 162 K HN 0.670 nan 8.250 nan 0.000 0.478 163 E N 0.269 120.195 120.200 -0.457 0.000 2.288 163 E HA 0.497 4.847 4.350 -0.001 0.000 0.268 163 E C -0.384 176.248 176.600 0.053 0.000 0.885 163 E CA -0.975 55.241 56.400 -0.307 0.000 0.767 163 E CB 1.830 31.247 29.700 -0.472 0.000 1.220 163 E HN 0.071 nan 8.360 nan 0.000 0.427 164 L N 0.978 122.440 121.223 0.398 0.000 2.344 164 L HA 0.508 4.847 4.340 -0.001 0.000 0.272 164 L C -0.132 176.890 176.870 0.254 0.000 1.035 164 L CA -0.326 54.736 54.840 0.371 0.000 0.807 164 L CB 1.884 44.175 42.059 0.385 0.000 1.237 164 L HN 0.450 nan 8.230 nan 0.000 0.442 165 T N 3.145 117.804 114.554 0.174 0.000 2.879 165 T HA 0.601 4.951 4.350 -0.001 0.000 0.290 165 T C -0.631 174.120 174.700 0.085 0.000 0.993 165 T CA -0.284 61.884 62.100 0.113 0.000 0.975 165 T CB 1.067 69.980 68.868 0.075 0.000 0.981 165 T HN 0.250 nan 8.240 nan 0.000 0.439 166 I N 3.461 124.071 120.570 0.067 0.000 2.418 166 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 166 I C -0.303 175.833 176.117 0.032 0.000 1.008 166 I CA -0.699 60.630 61.300 0.048 0.000 1.104 166 I CB 1.981 40.013 38.000 0.054 0.000 1.264 166 I HN 0.432 nan 8.210 nan 0.000 0.438 167 Q N 7.473 127.285 119.800 0.021 0.000 2.454 167 Q HA 0.378 4.717 4.340 -0.001 0.000 0.255 167 Q C -2.501 173.502 176.000 0.005 0.000 1.034 167 Q CA -1.836 53.974 55.803 0.012 0.000 0.736 167 Q CB 1.874 30.616 28.738 0.006 0.000 1.210 167 Q HN 0.294 nan 8.270 nan 0.000 0.500 168 P HA -0.032 nan 4.420 nan 0.000 0.270 168 P C 0.347 177.641 177.300 -0.009 0.000 1.227 168 P CA 0.350 63.450 63.100 -0.002 0.000 0.788 168 P CB 0.469 32.171 31.700 0.003 0.000 0.926 169 G N -0.532 108.258 108.800 -0.017 0.000 2.372 169 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.297 169 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.297 169 G C -0.032 174.855 174.900 -0.021 0.000 1.005 169 G CA -0.176 44.911 45.100 -0.021 0.000 1.173 169 G HN 0.650 nan 8.290 nan 0.000 0.511 170 c N -0.982 117.602 118.600 -0.026 0.000 3.157 170 c HA 1.158 5.728 4.570 -0.001 0.000 0.368 170 c C 1.107 175.177 174.090 -0.032 0.000 1.623 170 c CA 0.993 57.308 56.329 -0.025 0.000 1.530 170 c CB 1.292 43.791 42.510 -0.017 0.000 2.152 170 c HN 2.294 nan 8.230 nan 0.000 0.456 171 S N -0.702 114.982 115.700 -0.027 0.000 3.846 171 S HA 0.331 4.801 4.470 -0.001 0.000 0.419 171 S C 0.247 174.833 174.600 -0.023 0.000 1.275 171 S CA 0.466 58.648 58.200 -0.030 0.000 2.286 171 S CB -1.814 nan 63.200 nan 0.000 1.069 171 S HN 2.245 nan 8.310 nan 0.000 0.329 172 S N 0.991 116.677 115.700 -0.024 0.000 2.898 172 S HA 0.589 5.058 4.470 -0.001 0.000 0.324 172 S C 1.156 175.745 174.600 -0.017 0.000 1.171 172 S CA 1.453 59.642 58.200 -0.019 0.000 1.288 172 S CB -1.293 nan 63.200 nan 0.000 1.490 172 S HN 2.406 nan 8.310 nan 0.000 0.570 173 G N -0.210 108.581 108.800 -0.016 0.000 2.450 173 G HA2 0.764 4.724 3.960 -0.001 0.000 0.273 173 G HA3 0.764 4.724 3.960 -0.001 0.000 0.273 173 G C -1.087 173.804 174.900 -0.015 0.000 1.221 173 G CA 0.594 45.685 45.100 -0.015 0.000 0.900 173 G HN 1.391 nan 8.290 nan 0.000 0.483 174 Q N -1.875 117.917 119.800 -0.014 0.000 3.550 174 Q HA 0.910 5.250 4.340 -0.001 0.000 0.206 174 Q C -0.093 175.899 176.000 -0.013 0.000 0.891 174 Q CA 0.922 56.717 55.803 -0.014 0.000 0.737 174 Q CB 0.524 nan 28.738 nan 0.000 1.417 174 Q HN 2.523 nan 8.270 nan 0.000 0.460 175 A N -1.054 121.758 122.820 -0.014 0.000 2.486 175 A HA 0.488 4.807 4.320 -0.001 0.000 0.120 175 A C 0.898 178.475 177.584 -0.012 0.000 1.491 175 A CA 0.839 52.869 52.037 -0.012 0.000 2.442 175 A CB -0.605 nan 19.000 nan 0.000 2.498 175 A HN 1.830 nan 8.150 nan 0.000 1.090 176 c N 0.926 119.519 118.600 -0.011 0.000 4.274 176 c HA -0.066 4.504 4.570 -0.001 0.000 0.297 176 c C 1.944 176.030 174.090 -0.007 0.000 1.446 176 c CA 2.044 58.367 56.329 -0.010 0.000 2.016 176 c CB -2.972 39.531 42.510 -0.012 0.000 1.273 176 c HN 1.260 nan 8.230 nan 0.000 0.782 177 E N 0.437 120.633 120.200 -0.006 0.000 2.006 177 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 177 E C 0.796 177.397 176.600 0.000 0.000 0.993 177 E CA 1.319 57.717 56.400 -0.003 0.000 0.808 177 E CB -0.316 nan 29.700 nan 0.000 0.764 177 E HN 0.823 nan 8.360 nan 0.000 0.449 178 N N 1.081 119.782 118.700 0.000 0.000 2.357 178 N HA 0.388 5.128 4.740 -0.001 0.000 0.257 178 N C -0.403 175.111 175.510 0.007 0.000 1.250 178 N CA 0.775 53.827 53.050 0.003 0.000 0.862 178 N CB 1.155 39.644 38.487 0.002 0.000 1.066 178 N HN 0.644 nan 8.380 nan 0.000 0.468 179 A N 1.658 124.484 122.820 0.010 0.000 2.384 179 A HA 0.607 4.927 4.320 -0.001 0.000 0.312 179 A C -0.740 176.855 177.584 0.018 0.000 1.113 179 A CA -0.675 51.372 52.037 0.016 0.000 0.779 179 A CB 1.006 20.018 19.000 0.020 0.000 1.307 179 A HN 0.509 nan 8.150 nan 0.000 0.436 180 L N 3.254 124.491 121.223 0.023 0.000 2.259 180 L HA 0.405 4.744 4.340 -0.001 0.000 0.288 180 L C -1.927 174.957 176.870 0.024 0.000 1.051 180 L CA -1.792 53.061 54.840 0.022 0.000 0.824 180 L CB 0.863 42.938 42.059 0.028 0.000 1.206 180 L HN 0.489 nan 8.230 nan 0.000 0.429 181 P HA -0.016 nan 4.420 nan 0.000 0.262 181 P C -1.001 176.298 177.300 -0.002 0.000 1.182 181 P CA 0.110 63.219 63.100 0.014 0.000 0.761 181 P CB 0.741 32.447 31.700 0.009 0.000 0.795 182 V N 4.166 124.080 119.914 -0.001 0.000 2.349 182 V HA 0.280 4.400 4.120 -0.001 0.000 0.284 182 V C 0.699 176.712 176.094 -0.136 0.000 1.014 182 V CA -0.433 61.818 62.300 -0.080 0.000 0.826 182 V CB 1.275 33.093 31.823 -0.008 0.000 1.009 182 V HN 0.695 nan 8.190 nan 0.000 0.431 183 T N 1.618 116.039 114.554 -0.223 0.000 2.867 183 T HA 0.751 5.101 4.350 -0.001 0.000 0.282 183 T C -0.956 173.540 174.700 -0.340 0.000 1.000 183 T CA -0.554 61.453 62.100 -0.154 0.000 1.042 183 T CB 1.221 70.052 68.868 -0.063 0.000 0.973 183 T HN 0.330 nan 8.240 nan 0.000 0.465 184 Y N 1.263 121.564 120.300 0.003 0.000 2.364 184 Y HA 0.523 5.073 4.550 -0.001 0.000 0.340 184 Y C 1.124 177.024 175.900 -0.000 0.000 0.975 184 Y CA -0.899 57.200 58.100 -0.003 0.000 1.089 184 Y CB 1.969 40.433 38.460 0.006 0.000 1.192 184 Y HN 1.008 nan 8.280 nan 0.000 0.454 185 S N 1.910 117.687 115.700 0.128 0.000 2.652 185 S HA 0.316 4.785 4.470 -0.001 0.000 0.267 185 S C -0.038 174.618 174.600 0.093 0.000 1.201 185 S CA -0.987 57.263 58.200 0.083 0.000 0.996 185 S CB 0.428 63.658 63.200 0.049 0.000 1.054 185 S HN 0.637 nan 8.310 nan 0.000 0.561 186 N N 0.187 118.925 118.700 0.063 0.000 2.479 186 N HA 0.192 4.931 4.740 -0.001 0.000 0.257 186 N C -0.700 174.843 175.510 0.055 0.000 1.232 186 N CA -0.194 52.888 53.050 0.053 0.000 0.920 186 N CB 0.652 39.163 38.487 0.039 0.000 1.105 186 N HN 0.469 nan 8.380 nan 0.000 0.444 187 V N 2.033 121.975 119.914 0.047 0.000 2.470 187 V HA 0.070 4.189 4.120 -0.001 0.000 0.276 187 V C 0.595 176.715 176.094 0.045 0.000 1.040 187 V CA 0.045 62.374 62.300 0.048 0.000 1.008 187 V CB 0.020 31.866 31.823 0.039 0.000 0.990 187 V HN 0.697 nan 8.190 nan 0.000 0.477 188 E N 7.042 127.272 120.200 0.051 0.000 2.312 188 E HA 0.622 4.972 4.350 -0.001 0.000 0.267 188 E C -2.985 173.646 176.600 0.053 0.000 0.894 188 E CA -2.572 53.855 56.400 0.045 0.000 0.773 188 E CB 2.469 32.194 29.700 0.041 0.000 1.241 188 E HN 0.366 nan 8.360 nan 0.000 0.432 189 P HA -0.054 nan 4.420 nan 0.000 0.271 189 P C -0.107 177.228 177.300 0.058 0.000 1.216 189 P CA -0.060 63.072 63.100 0.055 0.000 0.776 189 P CB 1.219 32.944 31.700 0.042 0.000 0.881 190 S N 1.281 117.031 115.700 0.084 0.000 2.671 190 S HA 0.204 4.673 4.470 -0.001 0.000 0.272 190 S C 0.704 175.315 174.600 0.019 0.000 1.174 190 S CA -0.447 57.812 58.200 0.098 0.000 1.004 190 S CB 0.339 63.664 63.200 0.207 0.000 1.077 190 S HN 0.367 nan 8.310 nan 0.000 0.553 191 D N -0.210 120.129 120.400 -0.101 0.000 2.328 191 D HA 0.244 4.883 4.640 -0.001 0.000 0.226 191 D C -0.755 175.179 176.300 -0.609 0.000 1.066 191 D CA 0.483 54.249 54.000 -0.389 0.000 0.861 191 D CB -0.195 40.236 40.800 -0.615 0.000 0.912 191 D HN 0.391 nan 8.370 nan 0.000 0.521 192 F N 0.113 120.101 119.950 0.064 0.000 2.532 192 F HA 0.387 4.913 4.527 -0.001 0.000 0.321 192 F C 0.187 176.076 175.800 0.147 0.000 1.089 192 F CA -1.091 56.972 58.000 0.105 0.000 0.926 192 F CB 1.932 40.977 39.000 0.075 0.000 1.168 192 F HN -0.416 nan 8.300 nan 0.000 0.459 193 V N 2.230 122.377 119.914 0.388 0.000 2.555 193 V HA 0.411 4.530 4.120 -0.001 0.000 0.302 193 V C -0.709 175.607 176.094 0.370 0.000 1.038 193 V CA -0.803 61.675 62.300 0.296 0.000 0.887 193 V CB 1.748 33.678 31.823 0.179 0.000 0.991 193 V HN 0.770 nan 8.190 nan 0.000 0.434 194 Q N 2.305 122.257 119.800 0.254 0.000 2.293 194 Q HA 0.578 4.917 4.340 -0.001 0.000 0.261 194 Q C -0.986 174.957 176.000 -0.095 0.000 0.960 194 Q CA -0.364 55.463 55.803 0.040 0.000 0.882 194 Q CB 1.761 30.498 28.738 -0.001 0.000 1.275 194 Q HN 0.806 nan 8.270 nan 0.000 0.445 195 T N 4.037 118.471 114.554 -0.199 0.000 2.829 195 T HA 0.515 4.865 4.350 -0.001 0.000 0.280 195 T C -0.976 173.514 174.700 -0.351 0.000 0.999 195 T CA -0.321 61.701 62.100 -0.130 0.000 0.983 195 T CB 0.405 69.256 68.868 -0.029 0.000 0.968 195 T HN 0.358 nan 8.240 nan 0.000 0.446 196 F N 1.132 121.070 119.950 -0.019 0.000 2.440 196 F HA 0.734 5.260 4.527 -0.001 0.000 0.328 196 F C 0.930 176.716 175.800 -0.023 0.000 1.070 196 F CA -0.589 57.391 58.000 -0.033 0.000 1.011 196 F CB 1.789 40.773 39.000 -0.026 0.000 1.226 196 F HN 0.440 nan 8.300 nan 0.000 0.491 197 S N -0.569 115.222 115.700 0.151 0.000 2.607 197 S HA 0.820 5.290 4.470 -0.001 0.000 0.273 197 S C -0.368 174.276 174.600 0.073 0.000 1.148 197 S CA -0.991 57.257 58.200 0.080 0.000 0.833 197 S CB 1.719 64.937 63.200 0.031 0.000 1.130 197 S HN 0.798 nan 8.310 nan 0.000 0.470 198 R N 0.014 120.541 120.500 0.045 0.000 2.490 198 R HA 0.849 5.189 4.340 -0.001 0.000 0.278 198 R C 0.358 176.671 176.300 0.021 0.000 1.069 198 R CA 0.312 56.431 56.100 0.032 0.000 1.080 198 R CB -0.627 29.685 30.300 0.021 0.000 1.030 198 R HN 1.013 nan 8.270 nan 0.000 0.491 199 R N -0.033 120.478 120.500 0.018 0.000 3.237 199 R HA 0.792 5.132 4.340 -0.001 0.000 0.193 199 R C 0.707 177.011 176.300 0.007 0.000 1.551 199 R CA 0.390 56.496 56.100 0.010 0.000 0.855 199 R CB -0.565 nan 30.300 nan 0.000 2.062 199 R HN 1.565 nan 8.270 nan 0.000 0.507 200 N N -0.557 118.146 118.700 0.005 0.000 2.487 200 N HA 0.492 5.231 4.740 -0.001 0.000 0.292 200 N C 0.962 176.476 175.510 0.006 0.000 1.108 200 N CA -0.197 52.855 53.050 0.005 0.000 0.956 200 N CB 1.233 nan 38.487 nan 0.000 1.176 200 N HN 2.051 nan 8.380 nan 0.000 0.484 201 G N -0.669 108.134 108.800 0.006 0.000 2.137 201 G HA2 0.309 4.269 3.960 -0.001 0.000 0.241 201 G HA3 0.309 4.269 3.960 -0.001 0.000 0.241 201 G C 1.470 176.374 174.900 0.007 0.000 0.689 201 G CA 1.467 46.571 45.100 0.007 0.000 1.099 201 G HN 2.518 nan 8.290 nan 0.000 0.332 202 G N -0.486 108.318 108.800 0.006 0.000 2.268 202 G HA2 0.327 4.286 3.960 -0.001 0.000 0.240 202 G HA3 0.327 4.286 3.960 -0.001 0.000 0.240 202 G C 1.317 176.221 174.900 0.008 0.000 1.010 202 G CA 1.379 46.482 45.100 0.006 0.000 0.618 202 G HN 2.890 nan 8.290 nan 0.000 0.516 203 E N -0.542 119.664 120.200 0.011 0.000 3.675 203 E HA 0.344 4.693 4.350 -0.001 0.000 0.252 203 E C 0.930 177.545 176.600 0.025 0.000 1.502 203 E CA 2.563 58.973 56.400 0.016 0.000 2.293 203 E CB -1.643 nan 29.700 nan 0.000 2.078 203 E HN 2.958 nan 8.360 nan 0.000 0.461 204 A N -1.641 121.204 122.820 0.043 0.000 2.441 204 A HA 0.573 4.892 4.320 -0.001 0.000 0.666 204 A C 0.219 177.852 177.584 0.082 0.000 0.212 204 A CA 1.264 53.347 52.037 0.076 0.000 0.178 204 A CB -1.186 nan 19.000 nan 0.000 3.848 204 A HN 2.427 nan 8.150 nan 0.000 0.538 205 T N 0.606 115.222 114.554 0.103 0.000 2.821 205 T HA 1.001 5.350 4.350 -0.001 0.000 0.306 205 T C -0.360 174.311 174.700 -0.047 0.000 1.313 205 T CA 0.756 62.867 62.100 0.018 0.000 1.012 205 T CB 1.480 70.337 68.868 -0.019 0.000 1.298 205 T HN 2.486 nan 8.240 nan 0.000 0.502 206 S N 0.420 115.978 115.700 -0.236 0.000 2.611 206 S HA 0.844 5.314 4.470 -0.001 0.000 0.268 206 S C -0.505 173.759 174.600 -0.561 0.000 1.156 206 S CA -0.443 57.459 58.200 -0.498 0.000 0.817 206 S CB 1.252 63.828 63.200 -1.039 0.000 1.122 206 S HN 1.234 nan 8.310 nan 0.000 0.466 207 G N -0.104 108.346 108.800 -0.583 0.000 2.533 207 G HA2 0.729 4.689 3.960 -0.001 0.000 0.304 207 G HA3 0.729 4.689 3.960 -0.001 0.000 0.304 207 G C -1.816 172.627 174.900 -0.761 0.000 1.263 207 G CA -0.783 43.952 45.100 -0.608 0.000 0.964 207 G HN 0.446 nan 8.290 nan 0.000 0.479 208 F N -0.101 119.582 119.950 -0.446 0.000 2.469 208 F HA 0.705 5.232 4.527 -0.001 0.000 0.332 208 F C -0.622 174.907 175.800 -0.452 0.000 1.103 208 F CA -0.842 57.005 58.000 -0.254 0.000 0.979 208 F CB 2.194 41.060 39.000 -0.223 0.000 1.137 208 F HN 0.186 nan 8.300 nan 0.000 0.463 209 F N 0.571 120.693 119.950 0.287 0.000 2.539 209 F HA 0.295 4.822 4.527 -0.001 0.000 0.318 209 F C -0.006 175.925 175.800 0.219 0.000 1.135 209 F CA -1.138 56.981 58.000 0.198 0.000 0.915 209 F CB 1.723 40.769 39.000 0.078 0.000 1.176 209 F HN 0.403 nan 8.300 nan 0.000 0.440 210 E N 3.009 123.368 120.200 0.265 0.000 2.104 210 E HA 0.419 4.768 4.350 -0.001 0.000 0.278 210 E C -1.306 175.262 176.600 -0.053 0.000 1.127 210 E CA -0.162 56.182 56.400 -0.093 0.000 0.897 210 E CB 0.635 30.260 29.700 -0.125 0.000 1.043 210 E HN 0.438 nan 8.360 nan 0.000 0.410 211 V N 7.744 127.604 119.914 -0.089 0.000 2.448 211 V HA 0.333 4.453 4.120 -0.001 0.000 0.295 211 V C -2.001 174.041 176.094 -0.086 0.000 1.025 211 V CA -1.960 60.314 62.300 -0.043 0.000 0.859 211 V CB 1.440 33.266 31.823 0.004 0.000 0.988 211 V HN 0.720 nan 8.190 nan 0.000 0.431 212 P HA 0.080 nan 4.420 nan 0.000 0.265 212 P C 0.432 177.704 177.300 -0.047 0.000 1.187 212 P CA 0.014 63.076 63.100 -0.063 0.000 0.766 212 P CB 1.035 32.711 31.700 -0.041 0.000 0.820 213 K N 2.296 122.670 120.400 -0.044 0.000 2.103 213 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 213 K C 1.809 178.401 176.600 -0.013 0.000 1.048 213 K CA 2.205 58.477 56.287 -0.024 0.000 0.930 213 K CB -0.409 32.080 32.500 -0.019 0.000 0.716 213 K HN 0.649 nan 8.250 nan 0.000 0.444 214 N N 0.474 119.166 118.700 -0.014 0.000 2.396 214 N HA -0.099 4.641 4.740 -0.001 0.000 0.180 214 N C 0.294 175.799 175.510 -0.008 0.000 1.028 214 N CA 0.233 53.278 53.050 -0.008 0.000 0.893 214 N CB 0.128 38.610 38.487 -0.008 0.000 0.967 214 N HN 0.198 nan 8.380 nan 0.000 0.440 215 E N 0.486 120.678 120.200 -0.012 0.000 2.302 215 E HA 0.282 4.631 4.350 -0.001 0.000 0.255 215 E C -0.503 176.091 176.600 -0.010 0.000 1.099 215 E CA -0.643 55.749 56.400 -0.012 0.000 0.929 215 E CB 1.543 31.234 29.700 -0.016 0.000 1.203 215 E HN 0.247 nan 8.360 nan 0.000 0.459 216 T N -1.616 112.930 114.554 -0.012 0.000 3.032 216 T HA 0.344 4.693 4.350 -0.001 0.000 0.312 216 T C -0.918 173.767 174.700 -0.025 0.000 1.078 216 T CA -1.072 61.021 62.100 -0.011 0.000 1.028 216 T CB 1.385 70.249 68.868 -0.006 0.000 1.091 216 T HN 0.348 nan 8.240 nan 0.000 0.457 217 K N 2.080 122.460 120.400 -0.033 0.000 2.227 217 K HA 0.338 4.658 4.320 -0.001 0.000 0.280 217 K C -0.009 176.549 176.600 -0.070 0.000 1.041 217 K CA -0.467 55.777 56.287 -0.072 0.000 0.905 217 K CB 0.960 33.391 32.500 -0.116 0.000 1.068 217 K HN 0.728 nan 8.250 nan 0.000 0.470 218 E N 4.462 124.618 120.200 -0.074 0.000 2.480 218 E HA -0.058 4.292 4.350 -0.001 0.000 0.258 218 E C -1.097 175.457 176.600 -0.076 0.000 0.984 218 E CA 0.663 57.028 56.400 -0.059 0.000 0.930 218 E CB 0.093 29.759 29.700 -0.057 0.000 0.936 218 E HN 0.656 nan 8.360 nan 0.000 0.466 219 N N 2.467 121.140 118.700 -0.045 0.000 4.111 219 N HA -0.046 4.693 4.740 -0.001 0.000 0.311 219 N C -0.271 175.217 175.510 -0.037 0.000 2.201 219 N CA 1.342 54.371 53.050 -0.035 0.000 2.853 219 N CB -1.157 37.297 38.487 -0.055 0.000 0.348 219 N HN 1.048 nan 8.380 nan 0.000 0.660 220 G N 0.122 108.940 108.800 0.029 0.000 2.392 220 G HA2 0.226 4.185 3.960 -0.001 0.000 0.677 220 G HA3 0.226 4.185 3.960 -0.001 0.000 0.677 220 G C -1.256 173.708 174.900 0.107 0.000 1.334 220 G CA -0.489 44.654 45.100 0.070 0.000 0.961 220 G HN 0.874 nan 8.290 nan 0.000 0.616 221 I N -0.143 120.526 120.570 0.164 0.000 2.465 221 I HA 0.724 4.894 4.170 -0.001 0.000 0.291 221 I C 0.366 176.582 176.117 0.164 0.000 1.014 221 I CA -1.320 60.076 61.300 0.161 0.000 1.093 221 I CB 1.455 39.578 38.000 0.205 0.000 1.267 221 I HN 0.750 nan 8.210 nan 0.000 0.431 222 R N 7.479 128.056 120.500 0.129 0.000 2.347 222 R HA 0.413 4.753 4.340 -0.001 0.000 0.304 222 R C -1.493 174.897 176.300 0.150 0.000 1.072 222 R CA 0.008 56.187 56.100 0.132 0.000 0.980 222 R CB 0.322 30.675 30.300 0.088 0.000 0.986 222 R HN 0.621 nan 8.270 nan 0.000 0.448 223 L N 3.064 124.399 121.223 0.187 0.000 2.375 223 L HA 0.358 4.698 4.340 -0.001 0.000 0.271 223 L C 0.287 177.244 176.870 0.146 0.000 1.107 223 L CA -0.626 54.322 54.840 0.180 0.000 0.806 223 L CB 1.624 43.809 42.059 0.210 0.000 1.146 223 L HN 0.698 nan 8.230 nan 0.000 0.447 224 S N 0.680 116.454 115.700 0.124 0.000 2.672 224 S HA 0.436 4.905 4.470 -0.001 0.000 0.276 224 S C -0.431 174.233 174.600 0.107 0.000 1.207 224 S CA -0.730 57.532 58.200 0.102 0.000 1.002 224 S CB 1.623 64.873 63.200 0.083 0.000 0.998 224 S HN 0.693 nan 8.310 nan 0.000 0.542 225 E N 0.696 120.954 120.200 0.096 0.000 2.416 225 E HA 0.751 5.100 4.350 -0.001 0.000 0.273 225 E C -1.017 175.635 176.600 0.085 0.000 0.935 225 E CA -1.164 55.294 56.400 0.097 0.000 0.784 225 E CB 1.826 31.589 29.700 0.106 0.000 1.301 225 E HN 0.738 nan 8.360 nan 0.000 0.454 226 R N 0.607 121.159 120.500 0.088 0.000 2.728 226 R HA 0.463 4.802 4.340 -0.001 0.000 0.274 226 R C -1.594 174.742 176.300 0.060 0.000 1.030 226 R CA -1.169 54.983 56.100 0.085 0.000 0.876 226 R CB 1.032 31.403 30.300 0.117 0.000 1.259 226 R HN 0.392 nan 8.270 nan 0.000 0.468 227 K N 0.678 121.098 120.400 0.033 0.000 2.130 227 K HA 0.238 4.557 4.320 -0.001 0.000 0.268 227 K C -1.026 175.502 176.600 -0.119 0.000 0.983 227 K CA -0.482 55.773 56.287 -0.054 0.000 0.893 227 K CB 1.630 34.108 32.500 -0.036 0.000 1.066 227 K HN 0.532 nan 8.250 nan 0.000 0.450 228 E N 1.654 121.653 120.200 -0.335 0.000 2.199 228 E HA 0.239 4.589 4.350 -0.001 0.000 0.265 228 E C -1.293 175.038 176.600 -0.448 0.000 0.882 228 E CA -0.607 55.487 56.400 -0.511 0.000 0.759 228 E CB 1.403 30.815 29.700 -0.480 0.000 1.148 228 E HN 0.435 nan 8.360 nan 0.000 0.412 229 T N 5.339 119.677 114.554 -0.361 0.000 2.788 229 T HA 0.370 4.720 4.350 -0.001 0.000 0.296 229 T C -0.277 174.340 174.700 -0.139 0.000 1.009 229 T CA -0.442 61.552 62.100 -0.178 0.000 0.949 229 T CB 0.227 69.026 68.868 -0.115 0.000 0.946 229 T HN 0.370 nan 8.240 nan 0.000 0.453 230 L N 3.297 124.499 121.223 -0.036 0.000 2.287 230 L HA 0.566 4.906 4.340 -0.001 0.000 0.287 230 L C 1.439 178.328 176.870 0.032 0.000 1.022 230 L CA -0.214 54.634 54.840 0.012 0.000 0.814 230 L CB 0.985 43.094 42.059 0.083 0.000 1.217 230 L HN 0.906 nan 8.230 nan 0.000 0.420 231 G N 2.856 111.669 108.800 0.022 0.000 2.698 231 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.337 231 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.337 231 G C 0.514 175.428 174.900 0.023 0.000 1.196 231 G CA 0.680 45.796 45.100 0.027 0.000 0.965 231 G HN 0.869 nan 8.290 nan 0.000 0.550 232 D N -0.004 120.418 120.400 0.036 0.000 2.513 232 D HA 0.346 4.986 4.640 -0.001 0.000 0.222 232 D C 0.428 176.760 176.300 0.053 0.000 1.210 232 D CA 0.495 54.515 54.000 0.033 0.000 0.825 232 D CB 0.403 41.220 40.800 0.028 0.000 1.037 232 D HN 0.755 nan 8.370 nan 0.000 0.506 233 V N 0.748 120.709 119.914 0.078 0.000 2.398 233 V HA 0.479 4.599 4.120 -0.001 0.000 0.286 233 V C -0.816 175.364 176.094 0.144 0.000 1.026 233 V CA 0.178 62.560 62.300 0.136 0.000 0.868 233 V CB 1.692 33.615 31.823 0.166 0.000 0.982 233 V HN 0.096 nan 8.190 nan 0.000 0.443 234 T N 6.612 121.275 114.554 0.183 0.000 2.829 234 T HA 0.756 5.105 4.350 -0.001 0.000 0.280 234 T C -1.013 173.776 174.700 0.150 0.000 0.999 234 T CA -0.186 61.971 62.100 0.095 0.000 0.983 234 T CB 0.999 69.906 68.868 0.065 0.000 0.968 234 T HN 1.113 nan 8.240 nan 0.000 0.446 235 H N 0.129 119.198 119.070 -0.003 0.000 2.948 235 H HA 0.725 5.281 4.556 -0.001 0.000 0.315 235 H C -0.930 174.381 175.328 -0.029 0.000 1.360 235 H CA -1.236 54.762 56.048 -0.083 0.000 1.125 235 H CB 1.035 30.728 29.762 -0.115 0.000 1.844 235 H HN 0.369 nan 8.280 nan 0.000 0.529 236 R N 0.139 120.685 120.500 0.078 0.000 2.607 236 R HA 0.699 5.038 4.340 -0.001 0.000 0.261 236 R C -0.369 176.046 176.300 0.192 0.000 1.051 236 R CA -0.716 55.418 56.100 0.057 0.000 1.110 236 R CB 1.410 31.749 30.300 0.066 0.000 1.158 236 R HN 0.727 nan 8.270 nan 0.000 0.543 237 I N -2.147 118.498 120.570 0.126 0.000 3.006 237 I HA 0.487 4.657 4.170 -0.001 0.000 0.306 237 I C -1.340 174.840 176.117 0.106 0.000 1.250 237 I CA -1.183 60.206 61.300 0.148 0.000 0.996 237 I CB 1.968 40.087 38.000 0.198 0.000 1.261 237 I HN 0.309 nan 8.210 nan 0.000 0.442 238 L N 2.464 123.735 121.223 0.080 0.000 2.342 238 L HA 0.781 5.120 4.340 -0.001 0.000 0.271 238 L C -0.291 176.640 176.870 0.101 0.000 1.008 238 L CA -0.549 54.337 54.840 0.076 0.000 0.818 238 L CB 2.323 44.391 42.059 0.015 0.000 1.296 238 L HN 0.881 nan 8.230 nan 0.000 0.427 239 T N -1.196 113.428 114.554 0.116 0.000 2.903 239 T HA 0.646 4.996 4.350 -0.001 0.000 0.299 239 T C -0.735 174.049 174.700 0.139 0.000 1.093 239 T CA -0.730 61.448 62.100 0.129 0.000 1.002 239 T CB 2.009 70.945 68.868 0.113 0.000 1.127 239 T HN 0.147 nan 8.240 nan 0.000 0.488 240 V N 4.025 124.031 119.914 0.153 0.000 2.328 240 V HA 0.304 4.424 4.120 -0.001 0.000 0.278 240 V C -1.507 174.661 176.094 0.123 0.000 1.021 240 V CA -1.866 60.533 62.300 0.165 0.000 0.838 240 V CB 0.956 32.905 31.823 0.210 0.000 0.999 240 V HN 0.749 nan 8.190 nan 0.000 0.447 241 P HA -0.218 nan 4.420 nan 0.000 0.218 241 P C 1.430 178.765 177.300 0.058 0.000 1.154 241 P CA 1.713 64.857 63.100 0.073 0.000 0.872 241 P CB 0.104 31.845 31.700 0.070 0.000 0.790 242 I N -5.693 114.912 120.570 0.058 0.000 3.793 242 I HA 0.348 4.517 4.170 -0.001 0.000 0.315 242 I C 0.672 176.807 176.117 0.030 0.000 1.275 242 I CA -0.294 61.025 61.300 0.031 0.000 1.214 242 I CB -0.272 37.734 38.000 0.010 0.000 1.018 242 I HN -0.235 nan 8.210 nan 0.000 0.439 243 A N 1.425 124.281 122.820 0.060 0.000 2.306 243 A HA 0.702 5.021 4.320 -0.001 0.000 0.330 243 A C -0.470 177.163 177.584 0.083 0.000 1.146 243 A CA -0.388 51.691 52.037 0.071 0.000 0.827 243 A CB 1.242 20.307 19.000 0.109 0.000 1.178 243 A HN 0.505 nan 8.150 nan 0.000 0.490 244 Q N 1.097 120.948 119.800 0.085 0.000 2.295 244 Q HA 0.299 4.639 4.340 -0.001 0.000 0.268 244 Q C -1.653 174.419 176.000 0.119 0.000 1.010 244 Q CA -0.748 55.111 55.803 0.094 0.000 0.856 244 Q CB 1.552 30.319 28.738 0.047 0.000 1.349 244 Q HN 0.787 nan 8.270 nan 0.000 0.412 245 D N 2.724 123.237 120.400 0.189 0.000 2.449 245 D HA -0.019 4.621 4.640 -0.001 0.000 0.236 245 D C -0.491 175.834 176.300 0.042 0.000 1.149 245 D CA 0.797 54.926 54.000 0.216 0.000 0.878 245 D CB 0.667 41.696 40.800 0.381 0.000 1.198 245 D HN 0.346 nan 8.370 nan 0.000 0.446 246 Q N 1.478 121.288 119.800 0.016 0.000 2.465 246 Q HA 0.172 4.511 4.340 -0.001 0.000 0.237 246 Q C 1.011 176.856 176.000 -0.258 0.000 1.051 246 Q CA -0.499 55.263 55.803 -0.068 0.000 0.874 246 Q CB 1.567 30.311 28.738 0.011 0.000 1.207 246 Q HN 0.248 nan 8.270 nan 0.000 0.508 247 V N 2.616 122.296 119.914 -0.390 0.000 2.311 247 V HA -0.342 3.777 4.120 -0.001 0.000 0.256 247 V C 1.966 177.872 176.094 -0.314 0.000 1.077 247 V CA 2.602 64.562 62.300 -0.566 0.000 1.067 247 V CB -0.584 31.070 31.823 -0.282 0.000 0.659 247 V HN 1.045 nan 8.190 nan 0.000 0.451 248 G N -1.613 107.107 108.800 -0.134 0.000 2.535 248 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 248 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 248 G C 1.267 176.198 174.900 0.052 0.000 1.122 248 G CA 0.602 45.685 45.100 -0.028 0.000 0.769 248 G HN 0.423 nan 8.290 nan 0.000 0.549 249 M N -0.324 119.326 119.600 0.082 0.000 2.502 249 M HA 0.303 4.783 4.480 -0.001 0.000 0.243 249 M C 0.083 176.647 176.300 0.441 0.000 1.130 249 M CA -0.553 54.898 55.300 0.251 0.000 1.055 249 M CB -0.381 32.403 32.600 0.307 0.000 1.457 249 M HN 0.045 nan 8.290 nan 0.000 0.488 250 Y N 0.361 120.775 120.300 0.189 0.000 2.385 250 Y HA 0.011 4.560 4.550 -0.001 0.000 0.346 250 Y C 0.357 176.379 175.900 0.203 0.000 1.270 250 Y CA -1.338 56.836 58.100 0.123 0.000 1.472 250 Y CB -0.346 38.209 38.460 0.158 0.000 1.354 250 Y HN 0.129 nan 8.280 nan 0.000 0.611 251 Y N 2.713 123.183 120.300 0.284 0.000 2.436 251 Y HA 0.252 4.801 4.550 -0.001 0.000 0.336 251 Y C -0.108 176.006 175.900 0.357 0.000 1.049 251 Y CA -0.962 57.278 58.100 0.234 0.000 1.294 251 Y CB 0.366 38.878 38.460 0.086 0.000 1.179 251 Y HN 0.570 nan 8.280 nan 0.000 0.520 252 Q N 6.342 125.919 119.800 -0.371 0.000 2.340 252 Q HA 0.227 4.567 4.340 -0.001 0.000 0.259 252 Q C -0.929 174.658 176.000 -0.689 0.000 0.964 252 Q CA -0.729 54.826 55.803 -0.414 0.000 0.900 252 Q CB 0.934 29.579 28.738 -0.156 0.000 1.228 252 Q HN 0.859 nan 8.270 nan 0.000 0.449 253 Q N 5.950 125.393 119.800 -0.595 0.000 2.286 253 Q HA 0.220 4.559 4.340 -0.001 0.000 0.267 253 Q C -1.997 173.955 176.000 -0.080 0.000 1.028 253 Q CA -1.909 53.772 55.803 -0.203 0.000 0.901 253 Q CB 0.707 29.558 28.738 0.188 0.000 1.183 253 Q HN 0.481 nan 8.270 nan 0.000 0.392 254 P HA -0.064 nan 4.420 nan 0.000 0.262 254 P C 0.384 177.687 177.300 0.006 0.000 1.182 254 P CA 1.317 64.424 63.100 0.013 0.000 0.761 254 P CB 0.639 32.372 31.700 0.056 0.000 0.795 255 G N 1.705 110.494 108.800 -0.019 0.000 2.217 255 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.246 255 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.246 255 G C 0.045 174.916 174.900 -0.048 0.000 0.990 255 G CA -0.233 44.853 45.100 -0.023 0.000 0.627 255 G HN 0.586 nan 8.290 nan 0.000 0.522 256 Q N 0.419 120.173 119.800 -0.077 0.000 2.306 256 Q HA 0.707 5.046 4.340 -0.001 0.000 0.265 256 Q C 0.442 176.338 176.000 -0.172 0.000 1.022 256 Q CA 0.280 56.006 55.803 -0.128 0.000 0.853 256 Q CB 1.177 29.817 28.738 -0.163 0.000 1.327 256 Q HN 0.922 nan 8.270 nan 0.000 0.449 257 Q N 1.379 121.070 119.800 -0.182 0.000 2.417 257 Q HA 0.374 4.713 4.340 -0.001 0.000 0.241 257 Q C 0.109 175.949 176.000 -0.267 0.000 1.008 257 Q CA -0.218 55.477 55.803 -0.179 0.000 0.901 257 Q CB -0.011 28.640 28.738 -0.145 0.000 1.259 257 Q HN 0.625 nan 8.270 nan 0.000 0.489 258 L N 1.039 122.141 121.223 -0.203 0.000 2.525 258 L HA 0.284 4.624 4.340 -0.001 0.000 0.278 258 L C 1.436 178.150 176.870 -0.260 0.000 1.218 258 L CA 1.257 55.981 54.840 -0.194 0.000 0.878 258 L CB 0.209 42.209 42.059 -0.098 0.000 1.127 258 L HN 1.351 nan 8.230 nan 0.000 0.492 259 A N 1.899 124.487 122.820 -0.387 0.000 3.384 259 A HA -0.154 4.165 4.320 -0.001 0.000 0.260 259 A C 0.511 177.499 177.584 -0.992 0.000 1.168 259 A CA 1.076 52.833 52.037 -0.467 0.000 1.253 259 A CB -1.995 17.018 19.000 0.023 0.000 1.122 259 A HN 0.652 nan 8.150 nan 0.000 0.934 260 T N 0.532 114.360 114.554 -1.211 0.000 2.861 260 T HA 0.608 4.957 4.350 -0.001 0.000 0.287 260 T C -0.746 173.428 174.700 -0.877 0.000 1.003 260 T CA -0.277 61.362 62.100 -0.769 0.000 0.977 260 T CB 1.273 69.930 68.868 -0.353 0.000 0.996 260 T HN 0.569 nan 8.240 nan 0.000 0.448 261 W N 2.402 123.641 121.300 -0.101 0.000 3.127 261 W HA 0.574 5.234 4.660 -0.001 0.000 0.330 261 W C -1.162 175.383 176.519 0.043 0.000 1.187 261 W CA -0.997 56.363 57.345 0.024 0.000 1.198 261 W CB 1.476 30.949 29.460 0.021 0.000 1.408 261 W HN 0.386 nan 8.180 nan 0.000 0.529 262 I N 2.587 123.359 120.570 0.337 0.000 2.382 262 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 262 I C 0.166 176.289 176.117 0.009 0.000 1.007 262 I CA -0.907 60.471 61.300 0.131 0.000 1.142 262 I CB 1.557 39.585 38.000 0.046 0.000 1.289 262 I HN -0.092 nan 8.210 nan 0.000 0.453 263 V N 9.452 129.334 119.914 -0.054 0.000 2.434 263 V HA 0.054 4.174 4.120 -0.001 0.000 0.281 263 V C -1.640 174.193 176.094 -0.435 0.000 1.005 263 V CA -0.996 61.094 62.300 -0.351 0.000 1.089 263 V CB -0.443 31.310 31.823 -0.116 0.000 0.978 263 V HN 0.574 nan 8.190 nan 0.000 0.474 264 P HA 0.224 nan 4.420 nan 0.000 0.272 264 P C -2.711 174.405 177.300 -0.306 0.000 1.240 264 P CA -1.798 61.070 63.100 -0.387 0.000 0.791 264 P CB -0.118 31.353 31.700 -0.381 0.000 0.978 265 P HA 0.037 nan 4.420 nan 0.000 0.265 265 P C 0.942 178.134 177.300 -0.179 0.000 1.193 265 P CA 1.360 64.355 63.100 -0.175 0.000 0.765 265 P CB -0.299 31.331 31.700 -0.115 0.000 0.823 266 G N 1.294 109.974 108.800 -0.200 0.000 2.179 266 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 266 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 266 G C -0.043 174.758 174.900 -0.166 0.000 1.010 266 G CA -0.025 44.984 45.100 -0.151 0.000 0.736 266 G HN 0.592 nan 8.290 nan 0.000 0.513 267 Q N -1.894 117.692 119.800 -0.356 0.000 2.528 267 Q HA 0.763 5.103 4.340 -0.001 0.000 0.289 267 Q C -1.240 174.447 176.000 -0.523 0.000 1.091 267 Q CA -0.974 54.687 55.803 -0.237 0.000 0.797 267 Q CB 1.815 30.457 28.738 -0.160 0.000 1.466 267 Q HN 0.290 nan 8.270 nan 0.000 0.436 268 Y N -0.382 119.943 120.300 0.043 0.000 2.534 268 Y HA 0.456 5.005 4.550 -0.001 0.000 0.345 268 Y C -1.225 174.778 175.900 0.172 0.000 1.031 268 Y CA -0.846 57.299 58.100 0.076 0.000 1.022 268 Y CB 1.442 39.881 38.460 -0.033 0.000 1.292 268 Y HN 0.531 nan 8.280 nan 0.000 0.459 269 F N 4.620 124.685 119.950 0.192 0.000 2.405 269 F HA 0.580 5.107 4.527 -0.001 0.000 0.355 269 F C -0.796 174.944 175.800 -0.100 0.000 1.121 269 F CA -0.746 57.258 58.000 0.008 0.000 1.112 269 F CB 0.542 39.539 39.000 -0.005 0.000 1.126 269 F HN 0.274 nan 8.300 nan 0.000 0.481 270 M N 7.419 126.690 119.600 -0.549 0.000 2.436 270 M HA 0.503 4.983 4.480 -0.001 0.000 0.331 270 M C -0.868 175.163 176.300 -0.449 0.000 1.135 270 M CA -0.351 54.734 55.300 -0.357 0.000 0.987 270 M CB 1.965 34.392 32.600 -0.290 0.000 1.687 270 M HN 0.609 nan 8.290 nan 0.000 0.445 271 M N 0.666 120.153 119.600 -0.188 0.000 2.484 271 M HA 0.575 5.055 4.480 -0.001 0.000 0.289 271 M C 0.019 176.285 176.300 -0.056 0.000 1.206 271 M CA -0.655 54.544 55.300 -0.169 0.000 0.892 271 M CB 2.928 35.456 32.600 -0.121 0.000 1.712 271 M HN 0.828 nan 8.290 nan 0.000 0.462 272 G N 0.274 109.051 108.800 -0.039 0.000 2.400 272 G HA2 0.307 4.267 3.960 -0.001 0.000 0.301 272 G HA3 0.307 4.267 3.960 -0.001 0.000 0.301 272 G C -0.055 174.843 174.900 -0.004 0.000 1.154 272 G CA -0.444 44.651 45.100 -0.008 0.000 0.852 272 G HN 0.778 nan 8.290 nan 0.000 0.511 273 D N 0.110 120.498 120.400 -0.021 0.000 2.178 273 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 273 D C 1.042 177.357 176.300 0.025 0.000 0.980 273 D CA 0.785 54.802 54.000 0.029 0.000 0.842 273 D CB 0.185 40.984 40.800 -0.001 0.000 0.948 273 D HN 0.331 nan 8.370 nan 0.000 0.472 274 N N 1.594 120.270 118.700 -0.041 0.000 2.895 274 N HA -0.012 4.727 4.740 -0.001 0.000 0.277 274 N C 0.924 176.450 175.510 0.026 0.000 1.185 274 N CA -0.102 52.913 53.050 -0.059 0.000 1.106 274 N CB 0.066 38.445 38.487 -0.180 0.000 1.422 274 N HN -0.090 nan 8.380 nan 0.000 0.521 275 R N 0.631 121.177 120.500 0.077 0.000 2.154 275 R HA -0.130 4.210 4.340 -0.001 0.000 0.248 275 R C 0.106 176.496 176.300 0.150 0.000 1.155 275 R CA 1.228 57.397 56.100 0.115 0.000 0.979 275 R CB 0.024 30.433 30.300 0.182 0.000 0.869 275 R HN 0.539 nan 8.270 nan 0.000 0.452 276 D N -0.371 120.126 120.400 0.163 0.000 2.369 276 D HA 0.047 4.687 4.640 -0.001 0.000 0.211 276 D C 0.007 176.419 176.300 0.187 0.000 1.077 276 D CA 0.155 54.271 54.000 0.195 0.000 0.842 276 D CB 0.251 41.171 40.800 0.199 0.000 0.947 276 D HN 0.102 nan 8.370 nan 0.000 0.509 277 N N 0.460 119.254 118.700 0.157 0.000 2.610 277 N HA 0.037 4.777 4.740 -0.001 0.000 0.307 277 N C -1.037 174.535 175.510 0.103 0.000 1.813 277 N CA 0.034 53.182 53.050 0.163 0.000 0.901 277 N CB 1.378 40.017 38.487 0.254 0.000 1.354 277 N HN -0.164 nan 8.380 nan 0.000 0.491 278 S N 0.124 115.883 115.700 0.099 0.000 2.750 278 S HA 0.589 5.058 4.470 -0.001 0.000 0.276 278 S C -0.972 173.697 174.600 0.114 0.000 1.165 278 S CA -0.494 57.757 58.200 0.085 0.000 1.047 278 S CB 0.805 64.036 63.200 0.051 0.000 1.056 278 S HN 0.255 nan 8.310 nan 0.000 0.481 279 A N 4.648 127.549 122.820 0.136 0.000 2.666 279 A HA 0.577 4.897 4.320 -0.001 0.000 0.312 279 A C 0.077 177.801 177.584 0.232 0.000 1.471 279 A CA -0.322 51.825 52.037 0.183 0.000 1.134 279 A CB -0.566 18.569 19.000 0.225 0.000 1.129 279 A HN 0.908 nan 8.150 nan 0.000 0.539 280 D N 0.405 120.690 120.400 -0.191 0.000 2.726 280 D HA 0.360 4.999 4.640 -0.001 0.000 0.241 280 D C 1.068 176.186 176.300 -1.971 0.000 1.150 280 D CA 0.039 53.516 54.000 -0.872 0.000 1.089 280 D CB -0.185 40.310 40.800 -0.508 0.000 1.260 280 D HN 0.059 nan 8.370 nan 0.000 0.637 281 S N -1.139 113.340 115.700 -2.035 0.000 2.420 281 S HA -0.190 4.279 4.470 -0.001 0.000 0.237 281 S C 1.716 175.300 174.600 -1.694 0.000 1.023 281 S CA 1.109 58.064 58.200 -2.076 0.000 0.991 281 S CB -0.467 61.152 63.200 -2.634 0.000 0.792 281 S HN 0.325 nan 8.310 nan 0.000 0.488 282 R N -0.656 118.962 120.500 -1.469 0.000 2.159 282 R HA -0.114 4.226 4.340 -0.001 0.000 0.237 282 R C 1.403 177.056 176.300 -1.077 0.000 1.131 282 R CA 1.466 56.743 56.100 -1.370 0.000 0.982 282 R CB -0.210 29.244 30.300 -1.410 0.000 0.868 282 R HN 0.512 nan 8.270 nan 0.000 0.453 283 Y N -1.966 117.997 120.300 -0.561 0.000 2.558 283 Y HA 0.041 4.590 4.550 -0.001 0.000 0.273 283 Y C 1.596 177.465 175.900 -0.052 0.000 1.100 283 Y CA -0.052 57.944 58.100 -0.172 0.000 1.276 283 Y CB 0.285 38.694 38.460 -0.084 0.000 1.196 283 Y HN 0.179 nan 8.280 nan 0.000 0.527 284 W N -0.321 120.946 121.300 -0.055 0.000 2.684 284 W HA 0.677 5.337 4.660 -0.001 0.000 0.381 284 W C 0.346 176.549 176.519 -0.527 0.000 0.975 284 W CA 0.022 57.257 57.345 -0.184 0.000 1.789 284 W CB -0.144 29.267 29.460 -0.081 0.000 1.161 284 W HN 0.172 nan 8.180 nan 0.000 0.564 285 G N 2.149 110.563 108.800 -0.642 0.000 2.627 285 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.214 285 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.214 285 G C -0.939 173.510 174.900 -0.752 0.000 1.331 285 G CA -0.727 43.754 45.100 -1.031 0.000 0.891 285 G HN 0.081 nan 8.290 nan 0.000 0.539 286 F N -0.727 119.108 119.950 -0.192 0.000 2.370 286 F HA 0.623 5.150 4.527 -0.001 0.000 0.319 286 F C 0.987 176.762 175.800 -0.042 0.000 1.129 286 F CA -0.840 57.098 58.000 -0.103 0.000 1.109 286 F CB 1.402 40.391 39.000 -0.020 0.000 1.262 286 F HN 0.285 nan 8.300 nan 0.000 0.534 287 V N 3.160 123.166 119.914 0.153 0.000 2.347 287 V HA 0.304 4.423 4.120 -0.001 0.000 0.280 287 V C -2.140 174.029 176.094 0.125 0.000 1.021 287 V CA -1.969 60.348 62.300 0.029 0.000 0.847 287 V CB 1.053 32.710 31.823 -0.276 0.000 0.990 287 V HN 0.499 nan 8.190 nan 0.000 0.444 288 P HA 0.090 nan 4.420 nan 0.000 0.271 288 P C 0.606 177.987 177.300 0.135 0.000 1.216 288 P CA 0.007 63.166 63.100 0.098 0.000 0.776 288 P CB 1.412 33.141 31.700 0.047 0.000 0.881 289 E N 3.611 123.916 120.200 0.175 0.000 2.208 289 E HA -0.256 4.094 4.350 -0.001 0.000 0.202 289 E C 1.855 178.513 176.600 0.096 0.000 1.014 289 E CA 2.339 58.846 56.400 0.178 0.000 0.819 289 E CB -0.852 28.937 29.700 0.150 0.000 0.735 289 E HN 0.517 nan 8.360 nan 0.000 0.469 290 A N 0.223 123.090 122.820 0.078 0.000 1.929 290 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 290 A C 1.849 179.481 177.584 0.082 0.000 1.176 290 A CA 1.508 53.586 52.037 0.068 0.000 0.628 290 A CB -0.506 18.521 19.000 0.047 0.000 0.816 290 A HN 0.322 nan 8.150 nan 0.000 0.444 291 N N -0.031 118.723 118.700 0.089 0.000 2.550 291 N HA 0.080 4.820 4.740 -0.001 0.000 0.186 291 N C 0.172 175.794 175.510 0.186 0.000 1.110 291 N CA 0.197 53.320 53.050 0.122 0.000 0.912 291 N CB -0.448 38.118 38.487 0.130 0.000 0.968 291 N HN 0.485 nan 8.380 nan 0.000 0.448 292 L N 0.063 121.387 121.223 0.168 0.000 2.461 292 L HA 0.034 4.373 4.340 -0.001 0.000 0.272 292 L C 1.160 178.170 176.870 0.232 0.000 1.197 292 L CA -0.242 54.737 54.840 0.233 0.000 0.836 292 L CB 0.810 42.987 42.059 0.197 0.000 1.105 292 L HN -0.068 nan 8.230 nan 0.000 0.477 293 V N 0.959 121.005 119.914 0.221 0.000 2.854 293 V HA 0.465 4.585 4.120 -0.001 0.000 0.236 293 V C 0.751 176.830 176.094 -0.025 0.000 1.157 293 V CA 0.883 63.249 62.300 0.110 0.000 1.187 293 V CB 0.745 32.622 31.823 0.090 0.000 0.949 293 V HN 0.990 nan 8.190 nan 0.000 0.488 294 G N -0.408 108.293 108.800 -0.165 0.000 2.427 294 G HA2 0.466 4.426 3.960 -0.001 0.000 0.306 294 G HA3 0.466 4.426 3.960 -0.001 0.000 0.306 294 G C -1.683 172.828 174.900 -0.648 0.000 1.280 294 G CA -0.746 43.930 45.100 -0.706 0.000 0.837 294 G HN 0.103 nan 8.290 nan 0.000 0.482 295 R N -0.103 119.990 120.500 -0.679 0.000 2.445 295 R HA 0.668 5.007 4.340 -0.001 0.000 0.308 295 R C -0.125 176.094 176.300 -0.136 0.000 0.961 295 R CA -0.384 55.554 56.100 -0.270 0.000 0.862 295 R CB 1.541 31.733 30.300 -0.179 0.000 1.144 295 R HN 0.831 nan 8.270 nan 0.000 0.447 296 A N 2.701 125.498 122.820 -0.039 0.000 2.310 296 A HA 0.184 4.503 4.320 -0.001 0.000 0.300 296 A C 0.942 178.523 177.584 -0.004 0.000 1.269 296 A CA -0.318 51.710 52.037 -0.015 0.000 0.909 296 A CB 0.378 19.390 19.000 0.021 0.000 1.144 296 A HN 0.927 nan 8.150 nan 0.000 0.540 297 T N -0.696 113.845 114.554 -0.021 0.000 3.014 297 T HA 0.570 4.919 4.350 -0.001 0.000 0.250 297 T C 0.579 175.292 174.700 0.021 0.000 1.060 297 T CA 0.754 62.853 62.100 -0.001 0.000 1.040 297 T CB -0.004 68.846 68.868 -0.030 0.000 0.971 297 T HN 1.718 nan 8.240 nan 0.000 0.497 298 A N 0.324 123.157 122.820 0.022 0.000 2.511 298 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 298 A C -1.937 175.708 177.584 0.101 0.000 1.098 298 A CA -1.041 51.031 52.037 0.058 0.000 0.643 298 A CB 0.554 19.583 19.000 0.049 0.000 1.302 298 A HN 0.326 nan 8.150 nan 0.000 0.446 299 I N 1.808 122.450 120.570 0.120 0.000 2.382 299 I HA 0.262 4.432 4.170 -0.001 0.000 0.286 299 I C 0.510 176.748 176.117 0.201 0.000 1.002 299 I CA -0.363 61.013 61.300 0.127 0.000 1.135 299 I CB 1.291 39.331 38.000 0.066 0.000 1.288 299 I HN 0.918 nan 8.210 nan 0.000 0.448 300 W N 6.307 127.665 121.300 0.098 0.000 3.220 300 W HA 0.488 5.148 4.660 -0.000 0.000 0.328 300 W C -0.581 175.999 176.519 0.102 0.000 1.205 300 W CA -0.399 57.019 57.345 0.122 0.000 1.773 300 W CB 0.235 29.833 29.460 0.229 0.000 1.086 300 W HN 0.516 nan 8.180 nan 0.000 0.622 301 M N 1.677 121.106 119.600 -0.284 0.000 2.751 301 M HA 0.349 4.828 4.480 -0.001 0.000 0.276 301 M C -2.019 174.293 176.300 0.021 0.000 1.002 301 M CA -0.427 54.691 55.300 -0.302 0.000 0.828 301 M CB 1.659 33.696 32.600 -0.939 0.000 1.752 301 M HN -0.130 nan 8.290 nan 0.000 0.556 302 S N 3.254 119.020 115.700 0.112 0.000 2.575 302 S HA 0.916 5.386 4.470 -0.001 0.000 0.278 302 S C -2.054 172.698 174.600 0.253 0.000 1.139 302 S CA -0.422 57.875 58.200 0.162 0.000 0.954 302 S CB 0.886 64.125 63.200 0.065 0.000 1.054 302 S HN 0.857 nan 8.310 nan 0.000 0.483 303 F N 3.750 123.740 119.950 0.067 0.000 2.631 303 F HA 0.801 5.328 4.527 -0.001 0.000 0.308 303 F C -1.001 174.797 175.800 -0.005 0.000 1.097 303 F CA -0.332 57.700 58.000 0.053 0.000 0.952 303 F CB 1.936 41.015 39.000 0.131 0.000 1.307 303 F HN 0.701 nan 8.300 nan 0.000 0.450 314 L N 1.780 123.133 121.223 0.216 0.000 2.326 314 L HA 0.668 5.008 4.340 -0.001 0.000 0.278 314 L C 0.430 177.363 176.870 0.105 0.000 1.092 314 L CA -0.313 54.659 54.840 0.221 0.000 0.810 314 L CB 0.806 42.964 42.059 0.165 0.000 1.153 314 L HN 0.087 nan 8.230 nan 0.000 0.439 315 R N 5.623 126.180 120.500 0.095 0.000 2.868 315 R HA 0.262 4.601 4.340 -0.001 0.000 0.289 315 R C 0.736 177.070 176.300 0.057 0.000 1.443 315 R CA -0.231 55.904 56.100 0.058 0.000 1.651 315 R CB 0.282 30.608 30.300 0.043 0.000 1.242 315 R HN 0.705 nan 8.270 nan 0.000 0.621 316 L N 0.213 121.468 121.223 0.053 0.000 2.353 316 L HA -0.169 4.171 4.340 -0.001 0.000 0.220 316 L C 2.131 179.028 176.870 0.045 0.000 1.133 316 L CA 1.372 56.239 54.840 0.046 0.000 0.798 316 L CB -0.274 41.809 42.059 0.040 0.000 0.922 316 L HN 0.460 nan 8.230 nan 0.000 0.445 317 S N -0.476 115.250 115.700 0.042 0.000 2.453 317 S HA -0.109 4.361 4.470 -0.001 0.000 0.231 317 S C 1.915 176.543 174.600 0.047 0.000 1.005 317 S CA 0.367 58.591 58.200 0.041 0.000 0.949 317 S CB -0.233 62.988 63.200 0.035 0.000 0.774 317 S HN 0.447 nan 8.310 nan 0.000 0.510 318 R N 0.418 120.948 120.500 0.049 0.000 2.275 318 R HA 0.334 4.673 4.340 -0.001 0.000 0.199 318 R C 0.138 176.473 176.300 0.058 0.000 0.989 318 R CA 0.113 56.244 56.100 0.052 0.000 1.016 318 R CB -0.269 30.058 30.300 0.045 0.000 0.918 318 R HN 0.447 nan 8.270 nan 0.000 0.473 319 I N 1.328 121.936 120.570 0.063 0.000 2.618 319 I HA 0.101 4.271 4.170 -0.001 0.000 0.284 319 I C 0.837 177.005 176.117 0.086 0.000 1.146 319 I CA 0.518 61.868 61.300 0.083 0.000 1.425 319 I CB 0.777 38.831 38.000 0.090 0.000 1.383 319 I HN 0.264 nan 8.210 nan 0.000 0.562 320 G N 3.769 112.628 108.800 0.098 0.000 2.369 320 G HA2 0.269 4.228 3.960 -0.001 0.000 0.307 320 G HA3 0.269 4.228 3.960 -0.001 0.000 0.307 320 G C -0.476 174.474 174.900 0.084 0.000 1.327 320 G CA -0.527 44.625 45.100 0.087 0.000 0.963 320 G HN 0.869 nan 8.290 nan 0.000 0.590 321 G N -0.874 107.971 108.800 0.076 0.000 2.614 321 G HA2 0.658 4.617 3.960 -0.001 0.000 0.239 321 G HA3 0.658 4.617 3.960 -0.001 0.000 0.239 321 G C 0.365 175.334 174.900 0.114 0.000 1.240 321 G CA 0.498 45.646 45.100 0.079 0.000 0.842 321 G HN 1.686 nan 8.290 nan 0.000 0.584 322 I N -1.652 118.993 120.570 0.126 0.000 3.074 322 I HA 0.773 4.942 4.170 -0.001 0.000 0.310 322 I C -0.554 175.696 176.117 0.223 0.000 1.153 322 I CA -1.274 60.115 61.300 0.149 0.000 0.993 322 I CB 2.856 40.892 38.000 0.060 0.000 1.237 322 I HN 0.798 nan 8.210 nan 0.000 0.443 323 H N 0.000 119.092 119.070 0.036 0.000 2.539 323 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 323 H CA 0.000 56.072 56.048 0.039 0.000 1.023 323 H CB 0.000 29.793 29.762 0.051 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496