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 1a86_1_A DATA FIRST_RESID 85 DATA SEQUENCE NPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTRISQG DATA SEQUENCE EADINIAFYQ RDHGDNSPFD GPNGILAHAF QPGQGIGGDA HFDAEETWTN DATA SEQUENCE TSANYNLFLV AAHEFGHSLG LAHSSDPGAL MYPNYAFRET SNYSLPQDDI DATA SEQUENCE DGIQAIYG 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.436 175.510 -0.123 0.000 1.280 85 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 85 N CB 0.000 38.427 38.487 -0.100 0.000 1.341 86 P HA 0.416 nan 4.420 nan 0.000 0.275 86 P C -1.176 175.997 177.300 -0.213 0.000 1.227 86 P CA 0.022 63.018 63.100 -0.174 0.000 0.781 86 P CB 0.745 32.329 31.700 -0.192 0.000 0.906 87 K N -0.036 120.234 120.400 -0.216 0.000 2.556 87 K HA 0.562 4.882 4.320 -0.000 0.000 0.274 87 K C -1.698 174.875 176.600 -0.045 0.000 0.966 87 K CA -0.867 55.316 56.287 -0.173 0.000 0.865 87 K CB 0.720 33.049 32.500 -0.285 0.000 1.444 87 K HN 0.259 nan 8.250 nan 0.000 0.433 88 W N 1.640 123.092 121.300 0.252 0.000 2.261 88 W HA 0.250 4.910 4.660 -0.000 0.000 0.323 88 W C 0.566 177.199 176.519 0.189 0.000 1.243 88 W CA -0.279 57.182 57.345 0.193 0.000 1.210 88 W CB 0.942 30.505 29.460 0.172 0.000 1.149 88 W HN 0.578 nan 8.180 nan 0.000 0.562 89 E N 2.507 122.916 120.200 0.348 0.000 2.444 89 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 89 E C 0.093 176.795 176.600 0.170 0.000 1.041 89 E CA 0.097 56.625 56.400 0.213 0.000 0.883 89 E CB 0.281 30.061 29.700 0.132 0.000 1.024 89 E HN 0.433 nan 8.360 nan 0.000 0.470 90 R N -0.384 120.225 120.500 0.182 0.000 2.744 90 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 90 R C 1.030 177.307 176.300 -0.039 0.000 0.977 90 R CA -0.003 56.127 56.100 0.049 0.000 0.906 90 R CB 1.359 31.666 30.300 0.012 0.000 1.197 90 R HN 0.027 nan 8.270 nan 0.000 0.463 91 T N -2.279 112.208 114.554 -0.112 0.000 3.023 91 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 91 T C 0.497 174.994 174.700 -0.338 0.000 1.050 91 T CA 0.132 62.099 62.100 -0.221 0.000 1.088 91 T CB 0.019 68.790 68.868 -0.162 0.000 0.946 91 T HN 0.513 nan 8.240 nan 0.000 0.480 92 N N 1.017 119.555 118.700 -0.270 0.000 2.462 92 N HA 0.458 5.198 4.740 -0.000 0.000 0.242 92 N C -1.130 174.186 175.510 -0.324 0.000 1.010 92 N CA -0.495 52.376 53.050 -0.299 0.000 0.939 92 N CB 0.420 38.790 38.487 -0.195 0.000 1.127 92 N HN 0.299 nan 8.380 nan 0.000 0.509 93 L N 2.026 122.991 121.223 -0.430 0.000 2.334 93 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 93 L C 0.631 177.355 176.870 -0.243 0.000 1.013 93 L CA -0.845 53.757 54.840 -0.397 0.000 0.816 93 L CB 1.945 43.670 42.059 -0.555 0.000 1.278 93 L HN 0.480 nan 8.230 nan 0.000 0.431 94 T N -1.530 112.895 114.554 -0.214 0.000 2.945 94 T HA 0.690 5.040 4.350 -0.000 0.000 0.286 94 T C -0.783 173.859 174.700 -0.097 0.000 1.025 94 T CA -0.579 61.418 62.100 -0.171 0.000 1.039 94 T CB 1.592 70.361 68.868 -0.166 0.000 1.068 94 T HN 0.504 nan 8.240 nan 0.000 0.497 95 Y N -0.720 119.468 120.300 -0.188 0.000 2.588 95 Y HA 0.820 5.370 4.550 -0.000 0.000 0.343 95 Y C -0.746 175.126 175.900 -0.047 0.000 1.065 95 Y CA -1.586 56.432 58.100 -0.137 0.000 1.038 95 Y CB 1.781 40.086 38.460 -0.258 0.000 1.297 95 Y HN 0.984 nan 8.280 nan 0.000 0.467 96 R N 2.980 123.599 120.500 0.198 0.000 2.522 96 R HA 0.569 4.909 4.340 -0.000 0.000 0.283 96 R C -2.113 174.295 176.300 0.179 0.000 1.074 96 R CA -0.715 55.448 56.100 0.105 0.000 0.925 96 R CB 1.493 31.819 30.300 0.044 0.000 1.205 96 R HN 0.962 nan 8.270 nan 0.000 0.436 97 I N 5.998 126.652 120.570 0.140 0.000 2.281 97 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 97 I C 1.383 177.459 176.117 -0.068 0.000 1.085 97 I CA -0.288 61.023 61.300 0.018 0.000 1.257 97 I CB 1.136 39.100 38.000 -0.061 0.000 1.430 97 I HN 0.610 nan 8.210 nan 0.000 0.489 98 R N 3.739 124.223 120.500 -0.027 0.000 2.090 98 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 98 R C 0.291 176.576 176.300 -0.025 0.000 1.110 98 R CA 0.884 56.988 56.100 0.007 0.000 0.973 98 R CB -0.235 30.099 30.300 0.057 0.000 0.869 98 R HN 0.717 nan 8.270 nan 0.000 0.440 99 N N -1.558 117.073 118.700 -0.114 0.000 2.972 99 N HA 0.171 4.911 4.740 -0.000 0.000 0.262 99 N C -1.242 174.096 175.510 -0.286 0.000 1.478 99 N CA -0.780 52.230 53.050 -0.067 0.000 0.841 99 N CB 0.618 39.155 38.487 0.083 0.000 1.512 99 N HN -0.157 nan 8.380 nan 0.000 0.548 100 Y N -1.651 118.644 120.300 -0.010 0.000 2.693 100 Y HA 0.681 5.231 4.550 -0.000 0.000 0.331 100 Y C 0.366 175.866 175.900 -0.667 0.000 1.092 100 Y CA -0.861 57.051 58.100 -0.313 0.000 1.131 100 Y CB 1.726 40.071 38.460 -0.191 0.000 1.318 100 Y HN 0.627 nan 8.280 nan 0.000 0.510 101 T N 0.999 115.084 114.554 -0.782 0.000 2.829 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 101 T C -2.252 172.311 174.700 -0.228 0.000 0.999 101 T CA -2.324 59.416 62.100 -0.600 0.000 0.983 101 T CB 1.188 69.580 68.868 -0.794 0.000 0.968 101 T HN 0.340 nan 8.240 nan 0.000 0.446 102 P HA 0.034 nan 4.420 nan 0.000 0.223 102 P C 1.358 178.635 177.300 -0.038 0.000 1.151 102 P CA 0.485 63.554 63.100 -0.053 0.000 0.787 102 P CB 0.243 31.930 31.700 -0.022 0.000 0.788 103 Q N -0.749 119.039 119.800 -0.019 0.000 2.152 103 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 103 Q C 0.583 176.586 176.000 0.004 0.000 0.985 103 Q CA 1.262 57.073 55.803 0.013 0.000 0.863 103 Q CB -0.337 28.449 28.738 0.080 0.000 0.904 103 Q HN 0.246 nan 8.270 nan 0.000 0.422 104 L N -1.020 120.194 121.223 -0.015 0.000 2.301 104 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 104 L C 0.102 176.948 176.870 -0.039 0.000 1.016 104 L CA -1.057 53.775 54.840 -0.012 0.000 0.821 104 L CB 1.889 43.950 42.059 0.004 0.000 1.346 104 L HN -0.035 nan 8.230 nan 0.000 0.429 105 S N -0.850 114.829 115.700 -0.035 0.000 2.608 105 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 105 S C 0.655 175.208 174.600 -0.078 0.000 1.314 105 S CA -0.379 57.784 58.200 -0.062 0.000 0.992 105 S CB 0.908 64.080 63.200 -0.047 0.000 0.935 105 S HN 0.707 nan 8.310 nan 0.000 0.564 106 E N 0.609 120.712 120.200 -0.163 0.000 2.204 106 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 106 E C 2.246 178.821 176.600 -0.042 0.000 0.989 106 E CA 0.978 57.230 56.400 -0.246 0.000 0.824 106 E CB -0.378 28.975 29.700 -0.577 0.000 0.756 106 E HN 0.774 nan 8.360 nan 0.000 0.477 107 A N 1.487 124.287 122.820 -0.033 0.000 1.898 107 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 107 A C 1.901 179.512 177.584 0.045 0.000 1.181 107 A CA 1.271 53.319 52.037 0.017 0.000 0.620 107 A CB -0.313 18.688 19.000 0.001 0.000 0.819 107 A HN 0.136 nan 8.150 nan 0.000 0.442 108 E N -0.294 119.923 120.200 0.028 0.000 2.077 108 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 108 E C 1.979 178.617 176.600 0.063 0.000 0.989 108 E CA 1.341 57.763 56.400 0.038 0.000 0.800 108 E CB -0.319 29.395 29.700 0.023 0.000 0.746 108 E HN 0.380 nan 8.360 nan 0.000 0.452 109 V N 1.531 121.495 119.914 0.084 0.000 2.295 109 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 109 V C 2.065 178.249 176.094 0.150 0.000 1.049 109 V CA 1.994 64.362 62.300 0.113 0.000 1.024 109 V CB -0.458 31.486 31.823 0.202 0.000 0.648 109 V HN 0.240 nan 8.190 nan 0.000 0.447 110 E N -0.298 120.027 120.200 0.208 0.000 2.110 110 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 110 E C 2.375 179.079 176.600 0.174 0.000 0.988 110 E CA 1.253 57.787 56.400 0.223 0.000 0.804 110 E CB -0.158 29.684 29.700 0.237 0.000 0.745 110 E HN 0.334 nan 8.360 nan 0.000 0.458 111 R N 1.242 121.816 120.500 0.124 0.000 2.075 111 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 111 R C 1.978 178.336 176.300 0.097 0.000 1.126 111 R CA 1.674 57.831 56.100 0.095 0.000 0.963 111 R CB -0.756 29.575 30.300 0.052 0.000 0.858 111 R HN 0.120 nan 8.270 nan 0.000 0.435 112 A N 1.002 123.880 122.820 0.097 0.000 1.908 112 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 112 A C 2.035 179.732 177.584 0.188 0.000 1.181 112 A CA 1.703 53.824 52.037 0.141 0.000 0.627 112 A CB -0.556 18.508 19.000 0.106 0.000 0.818 112 A HN 0.308 nan 8.150 nan 0.000 0.445 113 I N -0.063 120.587 120.570 0.135 0.000 2.252 113 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 113 I C 2.299 178.530 176.117 0.189 0.000 1.102 113 I CA 1.706 63.097 61.300 0.152 0.000 1.385 113 I CB -1.290 36.787 38.000 0.128 0.000 1.064 113 I HN 0.432 nan 8.210 nan 0.000 0.414 114 K N 1.016 121.544 120.400 0.214 0.000 2.009 114 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 114 K C 1.682 178.435 176.600 0.255 0.000 1.049 114 K CA 1.999 58.437 56.287 0.251 0.000 0.929 114 K CB -0.009 32.623 32.500 0.221 0.000 0.714 114 K HN 0.169 nan 8.250 nan 0.000 0.440 115 D N 0.241 120.771 120.400 0.217 0.000 2.178 115 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 115 D C 1.712 178.264 176.300 0.420 0.000 0.980 115 D CA 1.232 55.370 54.000 0.230 0.000 0.842 115 D CB -0.211 40.597 40.800 0.012 0.000 0.948 115 D HN 0.374 nan 8.370 nan 0.000 0.472 116 A N 0.034 123.119 122.820 0.442 0.000 1.933 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 116 A C 1.937 179.694 177.584 0.288 0.000 1.175 116 A CA 0.900 53.114 52.037 0.294 0.000 0.628 116 A CB -0.788 18.257 19.000 0.076 0.000 0.814 116 A HN 0.123 nan 8.150 nan 0.000 0.444 117 F N 0.443 120.515 119.950 0.203 0.000 2.206 117 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 117 F C 2.450 178.363 175.800 0.188 0.000 1.090 117 F CA 1.265 59.210 58.000 -0.092 0.000 1.323 117 F CB -0.258 38.380 39.000 -0.604 0.000 1.028 117 F HN 0.209 nan 8.300 nan 0.000 0.492 118 E N 0.472 120.906 120.200 0.390 0.000 2.085 118 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 118 E C 2.513 179.275 176.600 0.270 0.000 0.994 118 E CA 1.002 57.593 56.400 0.320 0.000 0.801 118 E CB -0.776 29.064 29.700 0.234 0.000 0.743 118 E HN 0.396 nan 8.360 nan 0.000 0.453 119 L N -0.739 120.612 121.223 0.212 0.000 1.997 119 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 119 L C 2.503 179.376 176.870 0.005 0.000 1.074 119 L CA 1.923 56.782 54.840 0.032 0.000 0.763 119 L CB -0.658 41.290 42.059 -0.184 0.000 0.890 119 L HN 0.263 nan 8.230 nan 0.000 0.434 120 W N -1.234 120.214 121.300 0.247 0.000 2.467 120 W HA -0.092 4.568 4.660 0.000 0.000 0.275 120 W C 2.919 179.603 176.519 0.274 0.000 1.239 120 W CA 0.723 58.224 57.345 0.260 0.000 1.266 120 W CB -0.429 29.215 29.460 0.308 0.000 1.112 120 W HN 0.003 nan 8.180 nan 0.000 0.576 121 S N 0.547 116.573 115.700 0.544 0.000 2.382 121 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 121 S C 1.903 176.624 174.600 0.202 0.000 1.027 121 S CA 1.696 60.111 58.200 0.358 0.000 0.991 121 S CB -0.602 62.819 63.200 0.368 0.000 0.823 121 S HN 0.148 nan 8.310 nan 0.000 0.469 122 V N -0.913 119.108 119.914 0.178 0.000 3.305 122 V HA 0.407 4.527 4.120 -0.000 0.000 0.269 122 V C 1.341 177.495 176.094 0.100 0.000 1.157 122 V CA 1.178 63.545 62.300 0.112 0.000 1.157 122 V CB -0.577 31.296 31.823 0.084 0.000 0.772 122 V HN 0.421 nan 8.190 nan 0.000 0.498 123 A N 0.082 122.986 122.820 0.140 0.000 2.545 123 A HA 0.683 5.003 4.320 -0.000 0.000 0.263 123 A C 0.861 178.544 177.584 0.166 0.000 1.202 123 A CA 0.501 52.620 52.037 0.135 0.000 0.959 123 A CB 0.106 19.187 19.000 0.136 0.000 1.124 123 A HN 0.902 nan 8.150 nan 0.000 0.543 124 S N -1.314 114.478 115.700 0.154 0.000 2.705 124 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 124 S C -2.737 171.884 174.600 0.035 0.000 1.174 124 S CA -0.532 57.740 58.200 0.119 0.000 0.823 124 S CB 1.241 64.521 63.200 0.133 0.000 1.162 124 S HN -0.064 nan 8.310 nan 0.000 0.487 125 P HA 0.299 nan 4.420 nan 0.000 0.255 125 P C -0.103 177.094 177.300 -0.171 0.000 1.248 125 P CA -0.050 63.014 63.100 -0.062 0.000 0.807 125 P CB -0.170 31.515 31.700 -0.026 0.000 1.150 126 L N 0.729 121.791 121.223 -0.269 0.000 2.453 126 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 126 L C 0.704 177.222 176.870 -0.586 0.000 1.182 126 L CA 0.054 54.585 54.840 -0.515 0.000 0.858 126 L CB 0.116 41.781 42.059 -0.657 0.000 1.120 126 L HN -0.156 nan 8.230 nan 0.000 0.474 127 I N 2.769 122.914 120.570 -0.707 0.000 2.466 127 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 127 I C -0.888 174.805 176.117 -0.705 0.000 1.026 127 I CA -0.275 60.716 61.300 -0.514 0.000 1.078 127 I CB 1.591 39.431 38.000 -0.267 0.000 1.249 127 I HN 0.278 nan 8.210 nan 0.000 0.429 128 F N 3.337 123.194 119.950 -0.154 0.000 2.444 128 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 128 F C 0.341 176.061 175.800 -0.134 0.000 1.121 128 F CA -0.614 57.240 58.000 -0.243 0.000 0.997 128 F CB 1.984 40.696 39.000 -0.481 0.000 1.130 128 F HN 0.223 nan 8.300 nan 0.000 0.454 129 T N 3.370 117.906 114.554 -0.031 0.000 2.812 129 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 129 T C -0.342 174.116 174.700 -0.404 0.000 0.990 129 T CA -0.781 61.236 62.100 -0.138 0.000 0.960 129 T CB 1.263 70.046 68.868 -0.142 0.000 0.948 129 T HN 0.511 nan 8.240 nan 0.000 0.438 130 R N 4.165 124.333 120.500 -0.554 0.000 2.298 130 R HA 0.493 4.833 4.340 -0.000 0.000 0.310 130 R C -0.086 175.945 176.300 -0.449 0.000 1.068 130 R CA -0.396 55.142 56.100 -0.937 0.000 0.957 130 R CB 0.143 30.038 30.300 -0.675 0.000 1.003 130 R HN 0.755 nan 8.270 nan 0.000 0.454 131 I N 1.147 121.481 120.570 -0.393 0.000 2.562 131 I HA 0.346 4.516 4.170 -0.000 0.000 0.301 131 I C -0.068 175.974 176.117 -0.125 0.000 1.003 131 I CA -0.677 60.508 61.300 -0.192 0.000 1.127 131 I CB 2.603 40.520 38.000 -0.139 0.000 1.304 131 I HN 0.487 nan 8.210 nan 0.000 0.446 132 S N 2.305 117.969 115.700 -0.060 0.000 2.524 132 S HA 0.190 4.660 4.470 -0.000 0.000 0.216 132 S C 0.250 174.858 174.600 0.013 0.000 0.987 132 S CA 0.194 58.389 58.200 -0.008 0.000 0.909 132 S CB -0.119 63.087 63.200 0.011 0.000 0.781 132 S HN 0.733 nan 8.310 nan 0.000 0.521 133 Q N -1.599 118.201 119.800 -0.002 0.000 2.647 133 Q HA 0.559 4.899 4.340 -0.000 0.000 0.283 133 Q C -0.462 175.538 176.000 0.001 0.000 0.943 133 Q CA 0.435 56.246 55.803 0.013 0.000 0.813 133 Q CB 1.748 30.496 28.738 0.017 0.000 1.477 133 Q HN 0.305 nan 8.270 nan 0.000 0.393 134 G N 1.082 109.888 108.800 0.010 0.000 2.525 134 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.685 134 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.685 134 G C -1.468 173.438 174.900 0.011 0.000 1.290 134 G CA -0.913 44.190 45.100 0.004 0.000 0.915 134 G HN 0.386 nan 8.290 nan 0.000 0.548 135 E N 0.723 120.928 120.200 0.009 0.000 2.001 135 E HA 0.572 4.922 4.350 -0.000 0.000 0.279 135 E C 0.726 177.330 176.600 0.006 0.000 1.045 135 E CA 0.473 56.884 56.400 0.018 0.000 0.833 135 E CB 0.932 30.645 29.700 0.022 0.000 1.077 135 E HN 0.980 nan 8.360 nan 0.000 0.397 136 A N 3.261 126.088 122.820 0.011 0.000 2.264 136 A HA 0.234 4.554 4.320 -0.000 0.000 0.304 136 A C 0.939 178.532 177.584 0.015 0.000 1.100 136 A CA -0.499 51.531 52.037 -0.011 0.000 0.839 136 A CB 0.604 19.595 19.000 -0.015 0.000 1.121 136 A HN 0.441 nan 8.150 nan 0.000 0.496 137 D N -0.008 120.372 120.400 -0.034 0.000 2.117 137 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 137 D C 0.202 176.558 176.300 0.093 0.000 0.987 137 D CA 1.734 55.715 54.000 -0.032 0.000 0.829 137 D CB -0.004 40.602 40.800 -0.324 0.000 0.961 137 D HN 0.495 nan 8.370 nan 0.000 0.460 138 I N 1.630 122.248 120.570 0.080 0.000 2.382 138 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 138 I C -0.248 175.991 176.117 0.204 0.000 1.002 138 I CA -0.571 60.841 61.300 0.185 0.000 1.135 138 I CB 1.545 39.656 38.000 0.185 0.000 1.288 138 I HN -0.251 nan 8.210 nan 0.000 0.448 139 N N 6.724 125.554 118.700 0.216 0.000 2.456 139 N HA 0.530 5.270 4.740 -0.000 0.000 0.288 139 N C -0.855 174.807 175.510 0.252 0.000 1.059 139 N CA -0.399 52.780 53.050 0.216 0.000 0.946 139 N CB 2.457 41.071 38.487 0.212 0.000 1.150 139 N HN 0.335 nan 8.380 nan 0.000 0.479 140 I N 1.628 122.329 120.570 0.219 0.000 2.406 140 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 140 I C -0.114 176.021 176.117 0.030 0.000 0.999 140 I CA -0.354 61.063 61.300 0.195 0.000 1.124 140 I CB 1.673 39.799 38.000 0.210 0.000 1.289 140 I HN 0.483 nan 8.210 nan 0.000 0.441 141 A N 5.218 127.992 122.820 -0.076 0.000 2.587 141 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 141 A C -1.635 175.586 177.584 -0.605 0.000 1.087 141 A CA -0.490 51.318 52.037 -0.381 0.000 0.692 141 A CB 0.933 19.500 19.000 -0.722 0.000 1.291 141 A HN 0.373 nan 8.150 nan 0.000 0.407 142 F N 1.570 121.278 119.950 -0.403 0.000 2.361 142 F HA 0.625 5.152 4.527 -0.000 0.000 0.364 142 F C -0.661 175.006 175.800 -0.221 0.000 1.117 142 F CA 0.028 57.897 58.000 -0.218 0.000 1.071 142 F CB 0.936 39.853 39.000 -0.137 0.000 1.188 142 F HN 0.445 nan 8.300 nan 0.000 0.464 143 Y N 0.824 121.225 120.300 0.169 0.000 2.598 143 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 143 Y C -0.192 175.856 175.900 0.247 0.000 1.038 143 Y CA -1.590 56.570 58.100 0.099 0.000 1.100 143 Y CB 1.630 39.925 38.460 -0.274 0.000 1.281 143 Y HN 0.393 nan 8.280 nan 0.000 0.488 144 Q N 1.542 121.608 119.800 0.443 0.000 2.342 144 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 144 Q C -0.100 176.142 176.000 0.404 0.000 1.038 144 Q CA -0.926 55.110 55.803 0.388 0.000 0.832 144 Q CB 2.202 31.094 28.738 0.256 0.000 1.323 144 Q HN 0.602 nan 8.270 nan 0.000 0.448 145 R N 0.549 121.285 120.500 0.394 0.000 3.546 145 R HA -0.243 4.097 4.340 -0.000 0.000 0.564 145 R C -0.346 176.112 176.300 0.263 0.000 0.241 145 R CA 1.577 57.852 56.100 0.291 0.000 1.740 145 R CB -1.682 28.723 30.300 0.176 0.000 0.853 145 R HN 0.768 nan 8.270 nan 0.000 0.621 146 D N 3.012 123.485 120.400 0.120 0.000 2.390 146 D HA 0.093 4.733 4.640 -0.000 0.000 0.249 146 D C 0.708 177.012 176.300 0.006 0.000 1.144 146 D CA 0.507 54.499 54.000 -0.014 0.000 0.880 146 D CB 0.227 41.009 40.800 -0.030 0.000 1.182 146 D HN 0.537 nan 8.370 nan 0.000 0.451 147 H N 0.408 119.399 119.070 -0.132 0.000 3.038 147 H HA 0.283 4.839 4.556 -0.000 0.000 0.223 147 H C 0.878 176.029 175.328 -0.294 0.000 1.400 147 H CA -0.294 55.579 56.048 -0.292 0.000 1.153 147 H CB -0.267 29.212 29.762 -0.472 0.000 2.234 147 H HN 0.603 nan 8.280 nan 0.000 0.541 148 G N 2.808 111.457 108.800 -0.251 0.000 2.180 148 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.263 148 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.263 148 G C 0.320 175.126 174.900 -0.156 0.000 0.989 148 G CA 1.114 46.105 45.100 -0.182 0.000 0.692 148 G HN 0.688 nan 8.290 nan 0.000 0.526 149 D N -1.258 119.019 120.400 -0.204 0.000 2.513 149 D HA 0.197 4.837 4.640 -0.000 0.000 0.222 149 D C 0.885 177.138 176.300 -0.077 0.000 1.210 149 D CA -0.247 53.709 54.000 -0.072 0.000 0.825 149 D CB -0.431 40.447 40.800 0.129 0.000 1.037 149 D HN 0.121 nan 8.370 nan 0.000 0.506 150 N N -0.421 118.193 118.700 -0.144 0.000 2.776 150 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 150 N C -1.043 174.393 175.510 -0.122 0.000 1.112 150 N CA 1.090 54.072 53.050 -0.113 0.000 0.733 150 N CB -1.733 36.713 38.487 -0.068 0.000 1.097 150 N HN 0.221 nan 8.380 nan 0.000 0.558 151 S N -0.644 114.950 115.700 -0.177 0.000 2.564 151 S HA 0.213 4.683 4.470 -0.000 0.000 0.141 151 S C -2.590 171.921 174.600 -0.148 0.000 1.474 151 S CA -0.806 57.307 58.200 -0.145 0.000 1.236 151 S CB 2.474 65.523 63.200 -0.251 0.000 1.481 151 S HN 0.079 nan 8.310 nan 0.000 0.397 152 P HA 0.263 nan 4.420 nan 0.000 0.271 152 P C -0.412 176.913 177.300 0.042 0.000 1.218 152 P CA -0.286 62.742 63.100 -0.120 0.000 0.780 152 P CB 0.433 32.104 31.700 -0.048 0.000 0.901 153 F N 1.615 121.737 119.950 0.288 0.000 2.426 153 F HA 0.101 4.628 4.527 -0.000 0.000 0.309 153 F C 1.689 177.559 175.800 0.116 0.000 1.246 153 F CA 0.281 58.393 58.000 0.186 0.000 1.229 153 F CB -0.017 39.083 39.000 0.167 0.000 1.255 153 F HN 0.351 nan 8.300 nan 0.000 0.558 154 D N -1.178 119.408 120.400 0.310 0.000 2.599 154 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 154 D C 0.622 176.987 176.300 0.109 0.000 1.313 154 D CA 0.346 54.444 54.000 0.163 0.000 0.815 154 D CB 0.040 40.911 40.800 0.119 0.000 1.077 154 D HN 0.766 nan 8.370 nan 0.000 0.492 155 G N 0.946 109.816 108.800 0.116 0.000 2.728 155 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.294 155 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.294 155 G C -2.705 172.200 174.900 0.008 0.000 1.342 155 G CA -0.937 44.200 45.100 0.062 0.000 0.866 155 G HN 0.172 nan 8.290 nan 0.000 0.534 156 P HA 0.084 nan 4.420 nan 0.000 0.263 156 P C 0.737 178.014 177.300 -0.038 0.000 1.175 156 P CA 1.038 64.113 63.100 -0.042 0.000 0.761 156 P CB 0.199 31.882 31.700 -0.028 0.000 0.794 157 N N 0.985 119.652 118.700 -0.056 0.000 3.057 157 N HA -0.266 4.474 4.740 -0.000 0.000 0.194 157 N C 0.906 176.353 175.510 -0.104 0.000 0.872 157 N CA 1.574 54.595 53.050 -0.049 0.000 0.916 157 N CB -1.533 36.974 38.487 0.034 0.000 0.864 157 N HN 0.778 nan 8.380 nan 0.000 0.641 158 G N 0.297 109.054 108.800 -0.071 0.000 2.591 158 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.298 158 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.298 158 G C 0.222 175.068 174.900 -0.090 0.000 1.195 158 G CA 1.037 46.106 45.100 -0.051 0.000 0.989 158 G HN 1.540 nan 8.290 nan 0.000 0.551 159 I N 0.734 121.289 120.570 -0.024 0.000 2.556 159 I HA 0.516 4.686 4.170 -0.000 0.000 0.284 159 I C 1.143 177.196 176.117 -0.107 0.000 1.114 159 I CA -0.222 61.075 61.300 -0.004 0.000 1.418 159 I CB 1.024 39.104 38.000 0.134 0.000 1.394 159 I HN 0.427 nan 8.210 nan 0.000 0.552 160 L N 6.988 128.103 121.223 -0.180 0.000 2.357 160 L HA 0.618 4.957 4.340 -0.000 0.000 0.211 160 L C 0.894 177.659 176.870 -0.174 0.000 1.075 160 L CA 0.972 55.657 54.840 -0.258 0.000 0.830 160 L CB -1.135 40.718 42.059 -0.343 0.000 0.996 160 L HN 0.956 nan 8.230 nan 0.000 0.467 161 A N -1.987 120.753 122.820 -0.133 0.000 2.522 161 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 161 A C -1.443 176.125 177.584 -0.026 0.000 1.039 161 A CA -0.540 51.360 52.037 -0.229 0.000 0.643 161 A CB 0.720 19.396 19.000 -0.540 0.000 1.310 161 A HN 0.370 nan 8.150 nan 0.000 0.436 162 H N -1.138 117.906 119.070 -0.043 0.000 3.037 162 H HA 0.865 5.420 4.556 -0.000 0.000 0.355 162 H C -0.711 174.416 175.328 -0.334 0.000 1.263 162 H CA -0.575 55.366 56.048 -0.178 0.000 1.129 162 H CB 1.596 31.247 29.762 -0.184 0.000 1.861 162 H HN 1.706 nan 8.280 nan 0.000 0.546 163 A N 1.590 124.281 122.820 -0.214 0.000 2.527 163 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 163 A C -1.907 175.420 177.584 -0.428 0.000 1.117 163 A CA -0.767 51.161 52.037 -0.181 0.000 0.723 163 A CB 1.647 20.655 19.000 0.013 0.000 1.313 163 A HN 0.412 nan 8.150 nan 0.000 0.411 164 F N 0.636 120.543 119.950 -0.071 0.000 2.492 164 F HA 0.467 4.993 4.527 -0.000 0.000 0.327 164 F C 0.945 176.710 175.800 -0.059 0.000 1.079 164 F CA -0.428 57.517 58.000 -0.091 0.000 0.967 164 F CB 1.805 40.758 39.000 -0.078 0.000 1.169 164 F HN 0.744 nan 8.300 nan 0.000 0.472 165 Q N 1.998 121.830 119.800 0.052 0.000 2.454 165 Q HA 0.308 4.648 4.340 -0.000 0.000 0.247 165 Q C -2.674 173.220 176.000 -0.177 0.000 1.028 165 Q CA -1.794 53.976 55.803 -0.055 0.000 0.910 165 Q CB -0.092 28.587 28.738 -0.098 0.000 1.276 165 Q HN 0.261 nan 8.270 nan 0.000 0.489 166 P HA 0.080 nan 4.420 nan 0.000 0.263 166 P C -0.366 176.473 177.300 -0.769 0.000 1.175 166 P CA 1.099 63.516 63.100 -1.138 0.000 0.761 166 P CB 0.353 31.227 31.700 -1.376 0.000 0.794 167 G N 1.136 109.459 108.800 -0.794 0.000 2.324 167 G HA2 0.152 4.112 3.960 -0.000 0.000 0.293 167 G HA3 0.152 4.112 3.960 -0.000 0.000 0.293 167 G C -1.762 173.092 174.900 -0.077 0.000 1.297 167 G CA -0.683 44.232 45.100 -0.309 0.000 0.853 167 G HN 0.310 nan 8.290 nan 0.000 0.535 168 Q N 0.014 119.809 119.800 -0.008 0.000 2.354 168 Q HA 0.545 4.885 4.340 -0.000 0.000 0.244 168 Q C 1.334 177.352 176.000 0.030 0.000 0.969 168 Q CA 1.167 57.002 55.803 0.053 0.000 0.885 168 Q CB 0.899 29.657 28.738 0.034 0.000 1.241 168 Q HN 2.164 nan 8.270 nan 0.000 0.461 169 G N 2.140 110.970 108.800 0.051 0.000 2.596 169 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.304 169 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.304 169 G C 0.863 175.758 174.900 -0.009 0.000 1.189 169 G CA 0.387 45.497 45.100 0.016 0.000 0.986 169 G HN 0.613 nan 8.290 nan 0.000 0.548 170 I N 3.544 124.045 120.570 -0.116 0.000 2.423 170 I HA 0.190 4.360 4.170 -0.000 0.000 0.254 170 I C 2.161 178.126 176.117 -0.254 0.000 1.151 170 I CA 1.833 62.950 61.300 -0.306 0.000 1.421 170 I CB -0.858 36.796 38.000 -0.577 0.000 1.079 170 I HN 1.034 nan 8.210 nan 0.000 0.431 171 G N -0.210 108.536 108.800 -0.091 0.000 2.287 171 G HA2 0.295 4.255 3.960 -0.000 0.000 0.235 171 G HA3 0.295 4.255 3.960 -0.000 0.000 0.235 171 G C 1.131 176.134 174.900 0.172 0.000 1.258 171 G CA 0.092 45.196 45.100 0.007 0.000 0.884 171 G HN 0.971 nan 8.290 nan 0.000 0.518 172 G N 2.057 110.996 108.800 0.233 0.000 2.284 172 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 172 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 172 G C 0.375 175.515 174.900 0.399 0.000 0.997 172 G CA 0.677 46.056 45.100 0.465 0.000 0.621 172 G HN 0.847 nan 8.290 nan 0.000 0.534 173 D N 1.010 121.594 120.400 0.306 0.000 2.382 173 D HA 0.590 5.230 4.640 -0.000 0.000 0.240 173 D C 0.525 176.968 176.300 0.237 0.000 1.146 173 D CA 1.128 55.281 54.000 0.255 0.000 0.897 173 D CB 1.200 42.093 40.800 0.156 0.000 1.197 173 D HN 0.954 nan 8.370 nan 0.000 0.432 174 A N 1.682 124.589 122.820 0.144 0.000 2.359 174 A HA 0.546 4.866 4.320 -0.000 0.000 0.303 174 A C -1.201 176.325 177.584 -0.097 0.000 1.066 174 A CA -0.673 51.356 52.037 -0.014 0.000 0.730 174 A CB 0.707 19.785 19.000 0.130 0.000 1.211 174 A HN 0.677 nan 8.150 nan 0.000 0.439 175 H N 0.626 119.647 119.070 -0.081 0.000 2.495 175 H HA 0.623 5.179 4.556 -0.000 0.000 0.348 175 H C -1.458 173.584 175.328 -0.477 0.000 1.113 175 H CA -0.497 55.476 56.048 -0.125 0.000 1.195 175 H CB 1.854 31.727 29.762 0.185 0.000 1.521 175 H HN 0.566 nan 8.280 nan 0.000 0.509 176 F N 0.646 120.420 119.950 -0.293 0.000 2.480 176 F HA 0.120 4.647 4.527 -0.000 0.000 0.329 176 F C 0.422 175.878 175.800 -0.573 0.000 1.091 176 F CA -0.977 56.696 58.000 -0.545 0.000 0.972 176 F CB 1.288 39.639 39.000 -1.083 0.000 1.150 176 F HN 0.518 nan 8.300 nan 0.000 0.467 177 D N 2.111 122.118 120.400 -0.655 0.000 2.346 177 D HA 0.188 4.828 4.640 -0.000 0.000 0.260 177 D C 0.925 177.342 176.300 0.195 0.000 1.252 177 D CA 0.224 53.761 54.000 -0.771 0.000 0.895 177 D CB 1.455 41.748 40.800 -0.846 0.000 1.097 177 D HN 0.676 nan 8.370 nan 0.000 0.489 178 A N 4.435 127.404 122.820 0.249 0.000 2.070 178 A HA -0.161 4.158 4.320 -0.000 0.000 0.220 178 A C 1.701 179.443 177.584 0.263 0.000 1.159 178 A CA 1.032 53.300 52.037 0.386 0.000 0.656 178 A CB -0.243 18.938 19.000 0.300 0.000 0.800 178 A HN 0.708 nan 8.150 nan 0.000 0.453 179 E N 0.268 120.552 120.200 0.140 0.000 2.511 179 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 179 E C -0.153 176.413 176.600 -0.056 0.000 1.066 179 E CA 0.070 56.501 56.400 0.052 0.000 0.871 179 E CB 0.128 29.858 29.700 0.050 0.000 0.863 179 E HN 0.595 nan 8.360 nan 0.000 0.520 180 E N 0.668 120.773 120.200 -0.159 0.000 2.280 180 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 180 E C -0.232 176.041 176.600 -0.544 0.000 1.064 180 E CA -0.173 55.928 56.400 -0.497 0.000 0.900 180 E CB 1.076 30.097 29.700 -1.131 0.000 1.123 180 E HN -0.201 nan 8.360 nan 0.000 0.418 181 T N 1.862 116.129 114.554 -0.477 0.000 2.739 181 T HA 0.213 4.562 4.350 -0.000 0.000 0.298 181 T C -0.597 173.862 174.700 -0.401 0.000 0.929 181 T CA -0.281 61.632 62.100 -0.312 0.000 1.014 181 T CB -0.182 68.548 68.868 -0.230 0.000 0.914 181 T HN 0.178 nan 8.240 nan 0.000 0.509 182 W N 3.039 124.352 121.300 0.021 0.000 2.361 182 W HA 0.481 5.141 4.660 -0.000 0.000 0.309 182 W C 0.976 177.497 176.519 0.004 0.000 1.122 182 W CA -0.821 56.545 57.345 0.035 0.000 1.208 182 W CB 1.061 30.545 29.460 0.040 0.000 1.246 182 W HN 0.602 nan 8.180 nan 0.000 0.490 183 T N -1.147 113.562 114.554 0.259 0.000 2.883 183 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 183 T C -0.062 174.733 174.700 0.158 0.000 1.041 183 T CA -0.878 61.304 62.100 0.137 0.000 1.007 183 T CB 1.768 70.655 68.868 0.033 0.000 1.220 183 T HN 0.527 nan 8.240 nan 0.000 0.552 184 N N -0.462 118.296 118.700 0.097 0.000 2.177 184 N HA 0.207 4.947 4.740 -0.000 0.000 0.218 184 N C 0.227 175.785 175.510 0.080 0.000 1.182 184 N CA -0.007 53.099 53.050 0.093 0.000 0.882 184 N CB 0.628 39.146 38.487 0.053 0.000 1.052 184 N HN 0.881 nan 8.380 nan 0.000 0.519 185 T N -3.189 111.388 114.554 0.038 0.000 2.633 185 T HA 0.196 4.546 4.350 -0.000 0.000 0.262 185 T C 1.292 175.834 174.700 -0.263 0.000 0.920 185 T CA -0.231 61.841 62.100 -0.046 0.000 1.062 185 T CB 0.845 69.663 68.868 -0.083 0.000 1.390 185 T HN -0.071 nan 8.240 nan 0.000 0.549 186 S N -0.118 115.263 115.700 -0.531 0.000 2.489 186 S HA 0.362 4.831 4.470 -0.000 0.000 0.228 186 S C 1.162 175.345 174.600 -0.694 0.000 0.995 186 S CA -0.057 57.380 58.200 -1.271 0.000 0.934 186 S CB -0.920 61.721 63.200 -0.932 0.000 0.771 186 S HN 1.110 nan 8.310 nan 0.000 0.522 187 A N 2.399 125.003 122.820 -0.360 0.000 2.462 187 A HA 0.417 4.736 4.320 -0.000 0.000 0.243 187 A C 0.125 177.555 177.584 -0.257 0.000 1.076 187 A CA -0.598 51.283 52.037 -0.260 0.000 0.773 187 A CB -0.107 18.778 19.000 -0.192 0.000 1.010 187 A HN 0.370 nan 8.150 nan 0.000 0.493 188 N N 0.767 119.248 118.700 -0.365 0.000 2.454 188 N HA 0.259 4.999 4.740 -0.000 0.000 0.260 188 N C -1.287 173.808 175.510 -0.692 0.000 1.218 188 N CA 0.947 53.554 53.050 -0.739 0.000 0.904 188 N CB -0.039 37.697 38.487 -1.251 0.000 1.065 188 N HN 0.517 nan 8.380 nan 0.000 0.462 189 Y N 0.182 120.293 120.300 -0.315 0.000 2.376 189 Y HA 0.256 4.806 4.550 -0.000 0.000 0.340 189 Y C 0.739 176.675 175.900 0.060 0.000 0.965 189 Y CA -0.943 56.950 58.100 -0.345 0.000 1.078 189 Y CB 1.160 39.189 38.460 -0.718 0.000 1.193 189 Y HN 0.407 nan 8.280 nan 0.000 0.452 190 N N 3.489 122.442 118.700 0.422 0.000 2.427 190 N HA -0.051 4.689 4.740 -0.000 0.000 0.269 190 N C 0.880 176.684 175.510 0.490 0.000 1.235 190 N CA 0.148 53.475 53.050 0.463 0.000 0.934 190 N CB 0.772 39.600 38.487 0.568 0.000 1.121 190 N HN 0.837 nan 8.380 nan 0.000 0.480 191 L N 6.525 128.005 121.223 0.429 0.000 2.042 191 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 191 L C 1.884 178.814 176.870 0.100 0.000 1.076 191 L CA 1.696 56.668 54.840 0.220 0.000 0.749 191 L CB -0.804 41.273 42.059 0.030 0.000 0.893 191 L HN 0.637 nan 8.230 nan 0.000 0.432 192 F N -0.353 119.613 119.950 0.027 0.000 2.095 192 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 192 F C 2.001 177.765 175.800 -0.062 0.000 1.104 192 F CA 1.980 59.955 58.000 -0.042 0.000 1.232 192 F CB -0.540 38.445 39.000 -0.026 0.000 0.987 192 F HN 0.060 nan 8.300 nan 0.000 0.475 193 L N -0.358 120.733 121.223 -0.220 0.000 2.017 193 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 193 L C 2.422 179.220 176.870 -0.120 0.000 1.073 193 L CA 1.301 55.926 54.840 -0.359 0.000 0.745 193 L CB -0.937 41.078 42.059 -0.074 0.000 0.894 193 L HN 0.060 nan 8.230 nan 0.000 0.432 194 V N 0.052 120.045 119.914 0.133 0.000 2.295 194 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 194 V C 2.773 178.896 176.094 0.049 0.000 1.049 194 V CA 1.851 64.272 62.300 0.201 0.000 1.024 194 V CB -1.127 30.944 31.823 0.412 0.000 0.648 194 V HN 0.490 nan 8.190 nan 0.000 0.447 195 A N 0.267 123.025 122.820 -0.103 0.000 1.883 195 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 195 A C 2.475 179.548 177.584 -0.851 0.000 1.186 195 A CA 2.432 54.161 52.037 -0.513 0.000 0.624 195 A CB -1.018 17.624 19.000 -0.596 0.000 0.822 195 A HN 0.611 nan 8.150 nan 0.000 0.444 196 A N -0.929 121.571 122.820 -0.534 0.000 1.917 196 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 196 A C 2.021 179.627 177.584 0.036 0.000 1.182 196 A CA 2.357 54.230 52.037 -0.273 0.000 0.633 196 A CB -0.982 17.694 19.000 -0.540 0.000 0.819 196 A HN 0.842 nan 8.150 nan 0.000 0.448 197 H N -0.458 118.549 119.070 -0.104 0.000 2.293 197 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 197 H C 2.027 177.343 175.328 -0.020 0.000 1.082 197 H CA 1.918 57.979 56.048 0.022 0.000 1.308 197 H CB 0.042 29.828 29.762 0.040 0.000 1.375 197 H HN 0.375 nan 8.280 nan 0.000 0.495 198 E N 0.234 120.411 120.200 -0.037 0.000 2.085 198 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 198 E C 2.140 178.710 176.600 -0.050 0.000 0.994 198 E CA 0.819 57.180 56.400 -0.065 0.000 0.801 198 E CB -0.510 29.012 29.700 -0.297 0.000 0.743 198 E HN 0.505 nan 8.360 nan 0.000 0.453 199 F N 0.758 120.631 119.950 -0.128 0.000 2.202 199 F HA -0.042 4.484 4.527 -0.000 0.000 0.301 199 F C 2.449 177.968 175.800 -0.469 0.000 1.082 199 F CA 0.928 58.771 58.000 -0.262 0.000 1.313 199 F CB -1.517 37.224 39.000 -0.431 0.000 1.024 199 F HN 0.079 nan 8.300 nan 0.000 0.495 200 G N -0.662 107.897 108.800 -0.401 0.000 2.440 200 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 200 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 200 G C 1.646 176.245 174.900 -0.502 0.000 1.154 200 G CA 0.961 45.557 45.100 -0.840 0.000 0.767 200 G HN 0.343 nan 8.290 nan 0.000 0.552 201 H N 0.759 119.682 119.070 -0.244 0.000 2.357 201 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 201 H C 3.019 178.304 175.328 -0.073 0.000 1.082 201 H CA 1.410 57.352 56.048 -0.176 0.000 1.342 201 H CB -0.420 29.234 29.762 -0.180 0.000 1.389 201 H HN 0.283 nan 8.280 nan 0.000 0.511 202 S N 0.520 116.307 115.700 0.145 0.000 2.419 202 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 202 S C 2.201 177.009 174.600 0.347 0.000 1.019 202 S CA 0.636 58.996 58.200 0.267 0.000 0.982 202 S CB -0.109 63.310 63.200 0.365 0.000 0.789 202 S HN 0.285 nan 8.310 nan 0.000 0.490 203 L N -0.134 121.199 121.223 0.183 0.000 2.567 203 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 203 L C 1.694 178.671 176.870 0.179 0.000 1.119 203 L CA 0.484 55.503 54.840 0.298 0.000 0.871 203 L CB -0.043 42.071 42.059 0.092 0.000 1.036 203 L HN 0.500 nan 8.230 nan 0.000 0.459 204 G N -0.306 108.498 108.800 0.006 0.000 2.192 204 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.193 204 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.193 204 G C -0.160 174.692 174.900 -0.080 0.000 0.999 204 G CA -0.619 44.447 45.100 -0.057 0.000 0.659 204 G HN 0.047 nan 8.290 nan 0.000 0.503 205 L N 1.294 122.441 121.223 -0.127 0.000 2.439 205 L HA 0.826 5.166 4.340 -0.000 0.000 0.261 205 L C 0.959 177.756 176.870 -0.121 0.000 1.153 205 L CA 0.593 55.353 54.840 -0.132 0.000 0.808 205 L CB 1.303 43.255 42.059 -0.179 0.000 1.126 205 L HN 0.472 nan 8.230 nan 0.000 0.460 206 A N 0.468 123.244 122.820 -0.073 0.000 2.284 206 A HA 0.543 4.863 4.320 -0.000 0.000 0.317 206 A C -0.582 176.998 177.584 -0.007 0.000 1.120 206 A CA -0.501 51.510 52.037 -0.044 0.000 0.900 206 A CB 0.164 19.149 19.000 -0.026 0.000 1.319 206 A HN 0.756 nan 8.150 nan 0.000 0.494 207 H N -0.119 119.009 119.070 0.097 0.000 2.732 207 H HA 0.343 4.899 4.556 -0.000 0.000 0.351 207 H C 0.378 175.739 175.328 0.054 0.000 1.090 207 H CA 0.547 56.644 56.048 0.081 0.000 1.431 207 H CB 0.904 30.715 29.762 0.081 0.000 1.447 207 H HN 0.559 nan 8.280 nan 0.000 0.582 208 S N 0.601 116.436 115.700 0.226 0.000 2.617 208 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 208 S C 0.990 175.699 174.600 0.181 0.000 1.189 208 S CA -0.440 57.868 58.200 0.180 0.000 1.036 208 S CB 0.853 64.172 63.200 0.199 0.000 1.014 208 S HN 0.743 nan 8.310 nan 0.000 0.522 209 S N 1.793 117.596 115.700 0.172 0.000 2.556 209 S HA 0.138 4.608 4.470 -0.000 0.000 0.216 209 S C 0.047 174.824 174.600 0.294 0.000 0.970 209 S CA -0.328 57.994 58.200 0.203 0.000 0.912 209 S CB -0.167 63.107 63.200 0.122 0.000 0.790 209 S HN 0.719 nan 8.310 nan 0.000 0.504 210 D N 3.544 124.093 120.400 0.248 0.000 2.336 210 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 210 D C -1.280 175.065 176.300 0.074 0.000 1.213 210 D CA -2.289 51.793 54.000 0.137 0.000 0.870 210 D CB 1.624 42.477 40.800 0.088 0.000 1.076 210 D HN 0.062 nan 8.370 nan 0.000 0.483 211 P HA -0.078 nan 4.420 nan 0.000 0.223 211 P C 1.020 178.059 177.300 -0.435 0.000 1.144 211 P CA 0.710 63.358 63.100 -0.754 0.000 0.783 211 P CB 0.274 31.658 31.700 -0.527 0.000 0.771 212 G N -0.822 107.869 108.800 -0.183 0.000 2.939 212 G HA2 0.315 4.275 3.960 -0.000 0.000 0.210 212 G HA3 0.315 4.275 3.960 -0.000 0.000 0.210 212 G C 0.641 175.522 174.900 -0.031 0.000 1.160 212 G CA 0.262 45.299 45.100 -0.105 0.000 0.770 212 G HN 0.458 nan 8.290 nan 0.000 0.543 213 A N -0.005 122.831 122.820 0.026 0.000 2.340 213 A HA 0.569 4.889 4.320 -0.000 0.000 0.268 213 A C 1.195 178.873 177.584 0.157 0.000 1.100 213 A CA -0.562 51.534 52.037 0.098 0.000 0.803 213 A CB 0.906 19.992 19.000 0.143 0.000 1.043 213 A HN 0.260 nan 8.150 nan 0.000 0.488 214 L N 1.637 122.954 121.223 0.158 0.000 2.201 214 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 214 L C 1.661 178.733 176.870 0.336 0.000 1.105 214 L CA 1.691 56.652 54.840 0.201 0.000 0.775 214 L CB -0.282 41.859 42.059 0.137 0.000 0.913 214 L HN 0.669 nan 8.230 nan 0.000 0.440 215 M N -1.057 118.712 119.600 0.283 0.000 2.633 215 M HA 0.019 4.499 4.480 -0.000 0.000 0.226 215 M C -0.119 176.402 176.300 0.368 0.000 1.137 215 M CA -0.131 55.329 55.300 0.266 0.000 1.020 215 M CB -1.483 31.198 32.600 0.135 0.000 1.675 215 M HN 0.145 nan 8.290 nan 0.000 0.500 216 Y N 2.319 122.733 120.300 0.189 0.000 2.511 216 Y HA 0.092 4.642 4.550 -0.000 0.000 0.332 216 Y C -1.440 174.442 175.900 -0.031 0.000 1.177 216 Y CA -1.257 56.885 58.100 0.071 0.000 1.422 216 Y CB 0.555 39.035 38.460 0.033 0.000 1.271 216 Y HN 0.063 nan 8.280 nan 0.000 0.550 217 P HA -0.147 nan 4.420 nan 0.000 0.217 217 P C -0.860 176.196 177.300 -0.407 0.000 1.148 217 P CA 1.662 64.285 63.100 -0.795 0.000 0.828 217 P CB 0.207 31.444 31.700 -0.772 0.000 0.783 218 N N -2.057 116.529 118.700 -0.191 0.000 2.456 218 N HA 0.236 4.976 4.740 -0.000 0.000 0.296 218 N C -0.763 174.822 175.510 0.125 0.000 1.102 218 N CA -0.854 52.207 53.050 0.019 0.000 0.924 218 N CB 0.677 39.230 38.487 0.111 0.000 1.186 218 N HN -0.064 nan 8.380 nan 0.000 0.492 219 Y N 1.566 121.863 120.300 -0.005 0.000 2.411 219 Y HA 0.408 4.958 4.550 -0.000 0.000 0.333 219 Y C -0.604 175.362 175.900 0.110 0.000 1.186 219 Y CA -0.411 57.713 58.100 0.040 0.000 1.381 219 Y CB 0.415 38.911 38.460 0.061 0.000 1.273 219 Y HN 0.528 nan 8.280 nan 0.000 0.546 220 A N 6.713 129.165 122.820 -0.614 0.000 2.517 220 A HA 0.460 4.780 4.320 -0.000 0.000 0.297 220 A C -1.915 175.309 177.584 -0.600 0.000 1.050 220 A CA -0.693 51.085 52.037 -0.432 0.000 0.694 220 A CB 0.406 19.303 19.000 -0.172 0.000 1.277 220 A HN 0.749 nan 8.150 nan 0.000 0.400 221 F N 2.372 122.033 119.950 -0.482 0.000 2.389 221 F HA 0.760 5.287 4.527 -0.000 0.000 0.337 221 F C 0.510 176.241 175.800 -0.116 0.000 1.112 221 F CA 0.103 57.943 58.000 -0.267 0.000 1.192 221 F CB 0.794 39.757 39.000 -0.063 0.000 1.185 221 F HN 0.659 nan 8.300 nan 0.000 0.552 222 R N 2.937 122.794 120.500 -1.071 0.000 2.739 222 R HA 0.258 4.598 4.340 -0.000 0.000 0.271 222 R C -1.150 174.528 176.300 -1.036 0.000 1.010 222 R CA -1.243 54.423 56.100 -0.723 0.000 0.897 222 R CB 1.435 31.605 30.300 -0.217 0.000 1.236 222 R HN 0.476 nan 8.270 nan 0.000 0.466 223 E N 1.463 121.363 120.200 -0.501 0.000 2.452 223 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 223 E C 0.699 177.284 176.600 -0.024 0.000 0.987 223 E CA 0.611 56.867 56.400 -0.240 0.000 0.926 223 E CB 0.829 30.502 29.700 -0.045 0.000 0.934 223 E HN 0.779 nan 8.360 nan 0.000 0.452 224 T N -2.178 112.399 114.554 0.038 0.000 3.014 224 T HA 0.006 4.356 4.350 -0.000 0.000 0.250 224 T C 0.788 175.508 174.700 0.032 0.000 1.060 224 T CA -0.143 62.023 62.100 0.111 0.000 1.040 224 T CB 0.128 69.059 68.868 0.106 0.000 0.971 224 T HN 0.279 nan 8.240 nan 0.000 0.497 225 S N 2.784 118.506 115.700 0.037 0.000 2.481 225 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 225 S C 0.269 174.884 174.600 0.024 0.000 1.247 225 S CA -0.695 57.507 58.200 0.004 0.000 1.053 225 S CB -0.235 62.975 63.200 0.016 0.000 0.925 225 S HN 0.472 nan 8.310 nan 0.000 0.491 226 N N 0.048 118.755 118.700 0.013 0.000 2.818 226 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 226 N C -0.632 174.907 175.510 0.049 0.000 1.108 226 N CA 0.621 53.683 53.050 0.019 0.000 0.745 226 N CB -1.800 36.688 38.487 0.002 0.000 1.104 226 N HN 0.861 nan 8.380 nan 0.000 0.557 227 Y N 2.335 122.626 120.300 -0.015 0.000 2.497 227 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 227 Y C 0.770 176.691 175.900 0.035 0.000 1.199 227 Y CA 0.445 58.568 58.100 0.039 0.000 1.425 227 Y CB 0.626 39.205 38.460 0.198 0.000 1.291 227 Y HN 0.202 nan 8.280 nan 0.000 0.562 228 S N 5.599 120.904 115.700 -0.659 0.000 2.549 228 S HA 0.419 4.889 4.470 -0.000 0.000 0.280 228 S C -1.394 172.806 174.600 -0.668 0.000 1.109 228 S CA -1.141 56.800 58.200 -0.432 0.000 0.905 228 S CB 1.622 64.670 63.200 -0.252 0.000 1.081 228 S HN 0.673 nan 8.310 nan 0.000 0.477 229 L N 2.740 123.764 121.223 -0.331 0.000 2.584 229 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 229 L C -2.245 174.480 176.870 -0.242 0.000 1.195 229 L CA -0.916 53.752 54.840 -0.286 0.000 0.920 229 L CB -0.568 41.319 42.059 -0.286 0.000 1.173 229 L HN 0.523 nan 8.230 nan 0.000 0.489 230 P HA 0.017 nan 4.420 nan 0.000 0.268 230 P C 0.268 177.527 177.300 -0.068 0.000 1.208 230 P CA -0.296 62.730 63.100 -0.124 0.000 0.777 230 P CB 0.461 32.125 31.700 -0.060 0.000 0.875 231 Q N 1.230 121.002 119.800 -0.048 0.000 2.234 231 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 231 Q C 1.411 177.422 176.000 0.019 0.000 0.980 231 Q CA 1.794 57.588 55.803 -0.014 0.000 0.869 231 Q CB -0.421 28.308 28.738 -0.014 0.000 0.912 231 Q HN 0.588 nan 8.270 nan 0.000 0.436 232 D N 0.346 120.763 120.400 0.029 0.000 2.178 232 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 232 D C 1.166 177.524 176.300 0.097 0.000 0.974 232 D CA 1.009 55.045 54.000 0.060 0.000 0.841 232 D CB 0.233 41.074 40.800 0.068 0.000 0.953 232 D HN 0.150 nan 8.370 nan 0.000 0.478 233 D N -0.163 120.296 120.400 0.098 0.000 2.194 233 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 233 D C 2.239 178.672 176.300 0.221 0.000 0.964 233 D CA 0.428 54.538 54.000 0.183 0.000 0.846 233 D CB 0.123 40.984 40.800 0.103 0.000 0.962 233 D HN 0.379 nan 8.370 nan 0.000 0.490 234 I N 1.609 122.247 120.570 0.113 0.000 2.142 234 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 234 I C 1.998 178.200 176.117 0.142 0.000 1.078 234 I CA 1.074 62.447 61.300 0.122 0.000 1.343 234 I CB -0.132 37.900 38.000 0.054 0.000 1.046 234 I HN -0.166 nan 8.210 nan 0.000 0.405 235 D N 1.014 121.477 120.400 0.106 0.000 2.116 235 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 235 D C 2.134 178.503 176.300 0.115 0.000 0.998 235 D CA 1.698 55.754 54.000 0.094 0.000 0.836 235 D CB -0.692 40.150 40.800 0.071 0.000 0.951 235 D HN 0.429 nan 8.370 nan 0.000 0.449 236 G N 1.149 110.036 108.800 0.143 0.000 2.459 236 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 236 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 236 G C 1.668 176.669 174.900 0.169 0.000 1.183 236 G CA 1.478 46.666 45.100 0.147 0.000 0.776 236 G HN 0.363 nan 8.290 nan 0.000 0.552 237 I N -0.726 120.008 120.570 0.274 0.000 2.315 237 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 237 I C 2.548 178.836 176.117 0.286 0.000 1.117 237 I CA 0.982 62.478 61.300 0.326 0.000 1.404 237 I CB -0.591 37.691 38.000 0.471 0.000 1.071 237 I HN 0.021 nan 8.210 nan 0.000 0.419 238 Q N 1.400 121.330 119.800 0.216 0.000 2.124 238 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 238 Q C 2.501 178.570 176.000 0.114 0.000 0.977 238 Q CA 1.829 57.731 55.803 0.165 0.000 0.850 238 Q CB -0.379 28.434 28.738 0.125 0.000 0.901 238 Q HN 0.680 nan 8.270 nan 0.000 0.429 239 A N 0.219 123.090 122.820 0.085 0.000 2.067 239 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 239 A C 1.981 179.557 177.584 -0.014 0.000 1.158 239 A CA 0.794 52.852 52.037 0.036 0.000 0.661 239 A CB -0.327 18.691 19.000 0.030 0.000 0.801 239 A HN 0.278 nan 8.150 nan 0.000 0.452 240 I N -2.861 117.687 120.570 -0.037 0.000 2.385 240 I HA -0.021 4.149 4.170 -0.000 0.000 0.244 240 I C 1.975 177.883 176.117 -0.348 0.000 1.089 240 I CA 0.796 61.948 61.300 -0.246 0.000 1.410 240 I CB -0.182 37.587 38.000 -0.384 0.000 1.117 240 I HN 0.364 nan 8.210 nan 0.000 0.429 241 Y N 0.209 120.547 120.300 0.062 0.000 2.776 241 Y HA 0.628 5.178 4.550 -0.000 0.000 0.151 241 Y C 0.962 176.895 175.900 0.056 0.000 0.896 241 Y CA 0.214 58.351 58.100 0.063 0.000 1.592 241 Y CB -0.630 37.878 38.460 0.080 0.000 1.111 241 Y HN 0.015 nan 8.280 nan 0.000 0.408 242 G N 0.000 108.969 108.800 0.281 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.196 45.100 0.161 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925