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 3ma2_1_D DATA FIRST_RESID 115 DATA SEQUENCE QGLKWQHNEI TFCIQNYTPK VGEYATYEAI RKAFRVWESA TPLRFREVPY DATA SEQUENCE AYIREGHEKQ ADIMIFFAEG FHGDSTPFDG EGGFLAHAYF PGPNIGGDTH DATA SEQUENCE FDSAEPWTVR NEDLNGNDIF LVAVHELGHA LGLEHSSDPS AIMAPFYQWM DATA SEQUENCE DTENFVLPDD DRRGIQQLYG G 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 115 Q HA 0.000 nan 4.340 nan 0.000 0.214 115 Q C 0.000 175.955 176.000 -0.074 0.000 1.003 115 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 115 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 116 G N 1.532 110.290 108.800 -0.071 0.000 3.251 116 G HA2 -0.126 3.835 3.960 0.002 0.000 0.680 116 G HA3 -0.126 3.835 3.960 0.002 0.000 0.680 116 G C -0.747 174.061 174.900 -0.154 0.000 1.129 116 G CA -0.665 44.375 45.100 -0.100 0.000 0.994 116 G HN 0.113 nan 8.290 nan 0.000 0.450 117 L N 1.299 122.442 121.223 -0.133 0.000 2.525 117 L HA 0.294 4.635 4.340 0.002 0.000 0.278 117 L C 0.951 177.657 176.870 -0.274 0.000 1.218 117 L CA 0.536 55.271 54.840 -0.175 0.000 0.878 117 L CB 0.543 42.514 42.059 -0.145 0.000 1.127 117 L HN 0.578 nan 8.230 nan 0.000 0.492 118 K N 2.252 122.501 120.400 -0.251 0.000 2.385 118 K HA 0.347 4.668 4.320 0.002 0.000 0.248 118 K C -1.347 175.165 176.600 -0.147 0.000 0.955 118 K CA -0.674 55.486 56.287 -0.213 0.000 0.816 118 K CB 1.505 33.872 32.500 -0.222 0.000 1.250 118 K HN 0.245 nan 8.250 nan 0.000 0.434 119 W N 1.438 122.810 121.300 0.120 0.000 2.223 119 W HA 0.028 4.688 4.660 0.001 0.000 0.334 119 W C 1.669 178.173 176.519 -0.025 0.000 1.334 119 W CA 0.405 57.727 57.345 -0.038 0.000 1.246 119 W CB 0.344 29.672 29.460 -0.219 0.000 1.184 119 W HN 0.811 nan 8.180 nan 0.000 0.563 120 Q N 2.983 122.896 119.800 0.189 0.000 2.250 120 Q HA -0.048 4.294 4.340 0.002 0.000 0.200 120 Q C 0.778 176.871 176.000 0.155 0.000 0.941 120 Q CA 1.329 57.230 55.803 0.164 0.000 0.872 120 Q CB -0.753 28.092 28.738 0.179 0.000 0.965 120 Q HN 0.653 nan 8.270 nan 0.000 0.480 121 H N -2.001 117.168 119.070 0.165 0.000 2.508 121 H HA 0.395 4.952 4.556 0.002 0.000 0.344 121 H C 0.228 175.564 175.328 0.013 0.000 1.192 121 H CA -0.381 55.710 56.048 0.072 0.000 1.290 121 H CB 1.408 31.196 29.762 0.044 0.000 1.571 121 H HN 0.292 nan 8.280 nan 0.000 0.555 122 N N -0.053 118.672 118.700 0.042 0.000 2.368 122 N HA -0.105 4.636 4.740 0.002 0.000 0.178 122 N C -0.170 175.232 175.510 -0.180 0.000 1.076 122 N CA 0.004 52.998 53.050 -0.094 0.000 0.889 122 N CB 0.698 39.159 38.487 -0.043 0.000 1.040 122 N HN 0.729 nan 8.380 nan 0.000 0.463 123 E N 1.327 121.488 120.200 -0.065 0.000 2.152 123 E HA 0.206 4.557 4.350 0.002 0.000 0.285 123 E C -0.803 175.787 176.600 -0.016 0.000 1.043 123 E CA -0.203 56.140 56.400 -0.095 0.000 0.839 123 E CB 0.571 30.246 29.700 -0.041 0.000 1.069 123 E HN 0.222 nan 8.360 nan 0.000 0.399 124 I N 4.149 124.579 120.570 -0.234 0.000 2.378 124 I HA 0.180 4.351 4.170 0.002 0.000 0.291 124 I C 0.446 176.530 176.117 -0.055 0.000 0.992 124 I CA -0.733 60.432 61.300 -0.225 0.000 1.154 124 I CB 1.902 39.605 38.000 -0.496 0.000 1.315 124 I HN 0.485 nan 8.210 nan 0.000 0.448 125 T N 3.065 117.588 114.554 -0.052 0.000 2.922 125 T HA 0.716 5.068 4.350 0.002 0.000 0.285 125 T C -0.513 174.219 174.700 0.054 0.000 1.005 125 T CA -0.485 61.589 62.100 -0.043 0.000 1.061 125 T CB 1.331 70.155 68.868 -0.073 0.000 1.007 125 T HN 0.424 nan 8.240 nan 0.000 0.502 126 F N -1.236 118.658 119.950 -0.094 0.000 2.643 126 F HA 0.793 5.322 4.527 0.002 0.000 0.314 126 F C -1.055 174.756 175.800 0.019 0.000 1.096 126 F CA -1.731 56.246 58.000 -0.039 0.000 0.953 126 F CB 1.035 39.959 39.000 -0.126 0.000 1.345 126 F HN 0.926 nan 8.300 nan 0.000 0.468 127 C N 2.922 122.383 119.300 0.268 0.000 2.701 127 C HA 0.754 5.215 4.460 0.002 0.000 0.336 127 C C -1.006 174.152 174.990 0.281 0.000 1.123 127 C CA -0.697 58.429 59.018 0.180 0.000 1.326 127 C CB 0.405 28.234 27.740 0.148 0.000 1.833 127 C HN 0.830 nan 8.230 nan 0.000 0.473 128 I N 6.511 127.248 120.570 0.278 0.000 2.291 128 I HA 0.229 4.400 4.170 0.002 0.000 0.290 128 I C 1.215 177.404 176.117 0.120 0.000 1.050 128 I CA 0.200 61.583 61.300 0.138 0.000 1.245 128 I CB 1.454 39.357 38.000 -0.163 0.000 1.405 128 I HN 0.755 nan 8.210 nan 0.000 0.478 129 Q N 4.963 124.759 119.800 -0.005 0.000 2.172 129 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 129 Q C 0.246 176.283 176.000 0.061 0.000 0.964 129 Q CA 0.933 56.565 55.803 -0.284 0.000 0.855 129 Q CB 0.049 28.368 28.738 -0.699 0.000 0.918 129 Q HN 0.863 nan 8.270 nan 0.000 0.444 130 N N -2.128 116.683 118.700 0.185 0.000 3.308 130 N HA 0.329 5.071 4.740 0.002 0.000 0.276 130 N C -1.506 174.168 175.510 0.273 0.000 1.533 130 N CA -0.843 52.359 53.050 0.253 0.000 0.878 130 N CB 0.968 39.510 38.487 0.091 0.000 1.566 130 N HN -0.018 nan 8.380 nan 0.000 0.546 131 Y N -2.622 117.672 120.300 -0.011 0.000 2.677 131 Y HA 0.690 5.241 4.550 0.002 0.000 0.334 131 Y C -0.975 174.479 175.900 -0.743 0.000 1.154 131 Y CA -1.095 56.802 58.100 -0.339 0.000 1.070 131 Y CB 1.323 39.754 38.460 -0.050 0.000 1.294 131 Y HN 0.579 nan 8.280 nan 0.000 0.475 132 T N 2.594 116.577 114.554 -0.951 0.000 2.794 132 T HA 0.384 4.735 4.350 0.002 0.000 0.280 132 T C -2.000 172.593 174.700 -0.179 0.000 0.987 132 T CA -2.427 59.234 62.100 -0.731 0.000 0.993 132 T CB 1.077 69.437 68.868 -0.847 0.000 0.939 132 T HN 0.607 nan 8.240 nan 0.000 0.449 133 P HA 0.032 nan 4.420 nan 0.000 0.230 133 P C 0.754 178.085 177.300 0.053 0.000 1.158 133 P CA 0.646 63.788 63.100 0.070 0.000 0.769 133 P CB 0.191 31.893 31.700 0.004 0.000 0.807 134 K N -0.610 119.801 120.400 0.018 0.000 2.365 134 K HA 0.017 4.338 4.320 0.002 0.000 0.199 134 K C 1.682 178.315 176.600 0.055 0.000 1.045 134 K CA 0.680 56.995 56.287 0.048 0.000 0.962 134 K CB -0.014 32.538 32.500 0.086 0.000 0.759 134 K HN 0.065 nan 8.250 nan 0.000 0.469 135 V N -0.791 119.144 119.914 0.036 0.000 3.219 135 V HA 0.235 4.356 4.120 0.002 0.000 0.240 135 V C 0.604 176.716 176.094 0.031 0.000 1.222 135 V CA 0.555 62.871 62.300 0.027 0.000 1.181 135 V CB 0.804 32.618 31.823 -0.015 0.000 0.941 135 V HN 0.493 nan 8.190 nan 0.000 0.471 136 G N 0.331 109.169 108.800 0.064 0.000 2.619 136 G HA2 -0.153 3.809 3.960 0.002 0.000 0.686 136 G HA3 -0.153 3.809 3.960 0.002 0.000 0.686 136 G C 0.151 174.956 174.900 -0.158 0.000 1.256 136 G CA 0.201 45.310 45.100 0.014 0.000 0.826 136 G HN 0.229 nan 8.290 nan 0.000 0.619 137 E N -0.594 119.264 120.200 -0.571 0.000 2.016 137 E HA -0.126 4.225 4.350 0.002 0.000 0.190 137 E C 2.086 178.595 176.600 -0.152 0.000 0.985 137 E CA 1.615 57.577 56.400 -0.730 0.000 0.802 137 E CB -0.159 28.897 29.700 -1.072 0.000 0.762 137 E HN 0.690 nan 8.360 nan 0.000 0.448 138 Y N 0.908 121.094 120.300 -0.189 0.000 2.114 138 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 138 Y C 2.006 177.909 175.900 0.005 0.000 1.165 138 Y CA 2.166 60.218 58.100 -0.080 0.000 1.148 138 Y CB -0.652 37.758 38.460 -0.084 0.000 0.972 138 Y HN 0.148 nan 8.280 nan 0.000 0.504 139 A N -0.680 122.051 122.820 -0.148 0.000 1.933 139 A HA -0.147 4.174 4.320 0.002 0.000 0.218 139 A C 2.198 179.663 177.584 -0.199 0.000 1.175 139 A CA 2.104 54.011 52.037 -0.216 0.000 0.628 139 A CB -1.303 17.687 19.000 -0.015 0.000 0.814 139 A HN 0.555 nan 8.150 nan 0.000 0.444 140 T N -1.065 113.423 114.554 -0.109 0.000 2.643 140 T HA -0.168 4.183 4.350 0.002 0.000 0.264 140 T C 1.755 176.402 174.700 -0.088 0.000 1.045 140 T CA 1.870 63.910 62.100 -0.099 0.000 1.155 140 T CB -0.523 68.300 68.868 -0.075 0.000 0.863 140 T HN 0.511 nan 8.240 nan 0.000 0.420 141 Y N 1.454 121.673 120.300 -0.135 0.000 2.207 141 Y HA -0.121 4.430 4.550 0.002 0.000 0.287 141 Y C 2.642 178.460 175.900 -0.137 0.000 1.156 141 Y CA 1.439 59.498 58.100 -0.069 0.000 1.182 141 Y CB -0.396 38.042 38.460 -0.036 0.000 0.979 141 Y HN 0.259 nan 8.280 nan 0.000 0.521 142 E N 0.245 120.319 120.200 -0.211 0.000 2.152 142 E HA -0.117 4.235 4.350 0.002 0.000 0.192 142 E C 2.122 178.631 176.600 -0.153 0.000 0.983 142 E CA 1.139 57.384 56.400 -0.259 0.000 0.818 142 E CB -0.346 28.987 29.700 -0.612 0.000 0.758 142 E HN 0.298 nan 8.360 nan 0.000 0.467 143 A N 0.512 123.242 122.820 -0.150 0.000 1.930 143 A HA -0.054 4.267 4.320 0.002 0.000 0.217 143 A C 2.259 179.845 177.584 0.002 0.000 1.175 143 A CA 1.347 53.342 52.037 -0.069 0.000 0.627 143 A CB -0.580 18.383 19.000 -0.062 0.000 0.815 143 A HN 0.353 nan 8.150 nan 0.000 0.443 144 I N -0.906 119.619 120.570 -0.074 0.000 2.315 144 I HA -0.229 3.943 4.170 0.002 0.000 0.248 144 I C 2.681 178.774 176.117 -0.040 0.000 1.117 144 I CA 1.185 62.423 61.300 -0.104 0.000 1.404 144 I CB -0.320 37.609 38.000 -0.118 0.000 1.071 144 I HN 0.232 nan 8.210 nan 0.000 0.419 145 R N 0.846 121.381 120.500 0.058 0.000 2.081 145 R HA -0.177 4.165 4.340 0.002 0.000 0.235 145 R C 2.332 178.693 176.300 0.101 0.000 1.131 145 R CA 1.257 57.438 56.100 0.135 0.000 0.960 145 R CB -0.306 30.098 30.300 0.174 0.000 0.856 145 R HN 0.272 nan 8.270 nan 0.000 0.436 146 K N 0.607 121.036 120.400 0.048 0.000 2.097 146 K HA -0.114 4.208 4.320 0.002 0.000 0.206 146 K C 2.001 178.705 176.600 0.174 0.000 1.049 146 K CA 1.361 57.663 56.287 0.025 0.000 0.933 146 K CB -0.044 32.345 32.500 -0.186 0.000 0.717 146 K HN 0.182 nan 8.250 nan 0.000 0.442 147 A N 0.450 123.370 122.820 0.166 0.000 1.898 147 A HA -0.095 4.227 4.320 0.002 0.000 0.216 147 A C 1.845 179.282 177.584 -0.245 0.000 1.181 147 A CA 1.032 52.990 52.037 -0.131 0.000 0.620 147 A CB -0.691 18.075 19.000 -0.390 0.000 0.819 147 A HN 0.310 nan 8.150 nan 0.000 0.442 148 F N 0.166 119.980 119.950 -0.227 0.000 2.126 148 F HA -0.161 4.367 4.527 0.002 0.000 0.299 148 F C 2.563 178.323 175.800 -0.068 0.000 1.096 148 F CA 1.779 59.573 58.000 -0.344 0.000 1.255 148 F CB -0.342 38.276 39.000 -0.637 0.000 0.997 148 F HN 0.125 nan 8.300 nan 0.000 0.479 149 R N -0.248 120.354 120.500 0.169 0.000 2.096 149 R HA -0.130 4.211 4.340 0.002 0.000 0.235 149 R C 2.174 178.542 176.300 0.114 0.000 1.127 149 R CA 1.349 57.548 56.100 0.164 0.000 0.968 149 R CB -0.789 29.580 30.300 0.116 0.000 0.861 149 R HN 0.178 nan 8.270 nan 0.000 0.440 150 V N -0.193 119.730 119.914 0.014 0.000 2.252 150 V HA -0.284 3.837 4.120 0.002 0.000 0.249 150 V C 1.844 177.875 176.094 -0.105 0.000 1.056 150 V CA 2.035 64.269 62.300 -0.110 0.000 1.022 150 V CB -0.562 31.073 31.823 -0.312 0.000 0.641 150 V HN 0.457 nan 8.190 nan 0.000 0.445 151 W N -0.037 121.321 121.300 0.097 0.000 2.402 151 W HA -0.088 4.574 4.660 0.002 0.000 0.286 151 W C 2.508 179.154 176.519 0.213 0.000 1.221 151 W CA 0.934 58.361 57.345 0.138 0.000 1.257 151 W CB -0.250 29.279 29.460 0.116 0.000 1.120 151 W HN 0.241 nan 8.180 nan 0.000 0.551 152 E N 0.188 120.680 120.200 0.486 0.000 2.130 152 E HA -0.240 4.111 4.350 0.002 0.000 0.196 152 E C 2.212 178.935 176.600 0.205 0.000 0.998 152 E CA 1.879 58.482 56.400 0.340 0.000 0.806 152 E CB -0.346 29.550 29.700 0.327 0.000 0.738 152 E HN 0.241 nan 8.360 nan 0.000 0.459 153 S N -0.411 115.392 115.700 0.173 0.000 2.527 153 S HA 0.134 4.605 4.470 0.002 0.000 0.222 153 S C 1.689 176.359 174.600 0.117 0.000 0.985 153 S CA 0.501 58.772 58.200 0.117 0.000 0.921 153 S CB 0.615 63.867 63.200 0.086 0.000 0.772 153 S HN 0.229 nan 8.310 nan 0.000 0.529 154 A N 1.023 123.941 122.820 0.164 0.000 2.343 154 A HA 0.463 4.784 4.320 0.002 0.000 0.223 154 A C 1.085 178.772 177.584 0.172 0.000 1.214 154 A CA 0.497 52.633 52.037 0.164 0.000 0.900 154 A CB -0.011 19.113 19.000 0.207 0.000 0.942 154 A HN 0.661 nan 8.150 nan 0.000 0.507 155 T N -5.056 109.599 114.554 0.169 0.000 2.804 155 T HA 0.547 4.898 4.350 0.002 0.000 0.290 155 T C -2.815 171.930 174.700 0.076 0.000 1.099 155 T CA -1.305 60.878 62.100 0.137 0.000 1.011 155 T CB 1.643 70.593 68.868 0.137 0.000 1.291 155 T HN -0.133 nan 8.240 nan 0.000 0.523 156 P HA 0.270 nan 4.420 nan 0.000 0.249 156 P C 0.224 177.481 177.300 -0.072 0.000 1.229 156 P CA -0.155 62.949 63.100 0.006 0.000 0.788 156 P CB -0.127 31.586 31.700 0.021 0.000 1.072 157 L N 0.493 121.630 121.223 -0.144 0.000 2.456 157 L HA 0.127 4.468 4.340 0.002 0.000 0.272 157 L C 0.759 177.403 176.870 -0.376 0.000 1.189 157 L CA 0.160 54.788 54.840 -0.354 0.000 0.846 157 L CB 0.063 41.800 42.059 -0.536 0.000 1.111 157 L HN -0.201 nan 8.230 nan 0.000 0.475 158 R N 2.688 122.890 120.500 -0.496 0.000 2.513 158 R HA 0.506 4.848 4.340 0.002 0.000 0.301 158 R C -1.243 174.752 176.300 -0.509 0.000 0.968 158 R CA -0.739 55.156 56.100 -0.342 0.000 0.872 158 R CB 1.175 31.380 30.300 -0.158 0.000 1.177 158 R HN 0.195 nan 8.270 nan 0.000 0.444 159 F N 1.561 121.505 119.950 -0.010 0.000 2.421 159 F HA 0.560 5.090 4.527 0.004 0.000 0.337 159 F C 0.864 176.660 175.800 -0.007 0.000 1.105 159 F CA -0.689 57.291 58.000 -0.033 0.000 1.049 159 F CB 1.490 40.399 39.000 -0.151 0.000 1.139 159 F HN 0.116 nan 8.300 nan 0.000 0.479 160 R N 2.522 123.058 120.500 0.059 0.000 2.480 160 R HA 0.299 4.640 4.340 0.002 0.000 0.306 160 R C -0.824 175.188 176.300 -0.480 0.000 0.958 160 R CA -0.605 55.424 56.100 -0.119 0.000 0.861 160 R CB 1.267 31.509 30.300 -0.096 0.000 1.171 160 R HN 0.817 nan 8.270 nan 0.000 0.445 161 E N 3.233 123.031 120.200 -0.671 0.000 2.313 161 E HA 0.210 4.561 4.350 0.002 0.000 0.276 161 E C -1.158 175.138 176.600 -0.508 0.000 1.031 161 E CA -0.538 55.224 56.400 -1.062 0.000 0.857 161 E CB 1.218 30.463 29.700 -0.759 0.000 1.040 161 E HN 0.305 nan 8.360 nan 0.000 0.408 162 V N 6.646 126.298 119.914 -0.437 0.000 2.495 162 V HA 0.334 4.456 4.120 0.002 0.000 0.298 162 V C -2.246 173.729 176.094 -0.199 0.000 1.031 162 V CA -2.042 60.119 62.300 -0.232 0.000 0.871 162 V CB 1.497 33.255 31.823 -0.108 0.000 0.988 162 V HN 0.749 nan 8.190 nan 0.000 0.432 163 P HA 0.059 nan 4.420 nan 0.000 0.271 163 P C 0.205 177.389 177.300 -0.193 0.000 1.226 163 P CA -0.003 62.896 63.100 -0.335 0.000 0.765 163 P CB 0.402 31.689 31.700 -0.687 0.000 0.835 164 Y N 4.664 124.910 120.300 -0.090 0.000 2.193 164 Y HA -0.297 4.255 4.550 0.002 0.000 0.285 164 Y C 2.303 178.213 175.900 0.016 0.000 1.166 164 Y CA 2.012 60.116 58.100 0.007 0.000 1.181 164 Y CB -1.128 37.384 38.460 0.088 0.000 0.976 164 Y HN 0.458 nan 8.280 nan 0.000 0.520 165 A N -0.525 122.255 122.820 -0.066 0.000 1.908 165 A HA -0.227 4.095 4.320 0.002 0.000 0.218 165 A C 1.993 179.630 177.584 0.089 0.000 1.181 165 A CA 1.832 53.837 52.037 -0.053 0.000 0.627 165 A CB -1.342 17.704 19.000 0.077 0.000 0.818 165 A HN 0.555 nan 8.150 nan 0.000 0.445 166 Y N -0.383 119.905 120.300 -0.021 0.000 2.274 166 Y HA -0.100 4.451 4.550 0.002 0.000 0.290 166 Y C 2.141 178.005 175.900 -0.061 0.000 1.145 166 Y CA 0.423 58.534 58.100 0.018 0.000 1.203 166 Y CB -0.915 37.578 38.460 0.055 0.000 0.984 166 Y HN 0.273 nan 8.280 nan 0.000 0.533 167 I N -0.689 119.919 120.570 0.062 0.000 2.400 167 I HA -0.152 4.020 4.170 0.002 0.000 0.248 167 I C 2.675 178.704 176.117 -0.147 0.000 1.109 167 I CA 0.634 61.944 61.300 0.016 0.000 1.425 167 I CB -0.288 37.788 38.000 0.126 0.000 1.094 167 I HN -0.023 nan 8.210 nan 0.000 0.425 168 R N 1.114 121.360 120.500 -0.424 0.000 2.105 168 R HA -0.166 4.175 4.340 0.002 0.000 0.239 168 R C 1.654 177.782 176.300 -0.288 0.000 1.135 168 R CA 1.779 57.579 56.100 -0.500 0.000 0.967 168 R CB 0.050 29.822 30.300 -0.880 0.000 0.861 168 R HN 0.200 nan 8.270 nan 0.000 0.442 169 E N -1.272 118.743 120.200 -0.309 0.000 2.474 169 E HA 0.160 4.512 4.350 0.002 0.000 0.195 169 E C 0.662 176.942 176.600 -0.534 0.000 1.039 169 E CA 0.452 56.612 56.400 -0.400 0.000 0.881 169 E CB 0.873 30.299 29.700 -0.457 0.000 0.970 169 E HN 0.723 nan 8.360 nan 0.000 0.486 170 G N 0.863 109.464 108.800 -0.332 0.000 2.142 170 G HA2 -0.321 3.640 3.960 0.002 0.000 0.225 170 G HA3 -0.321 3.640 3.960 0.002 0.000 0.225 170 G C 0.358 175.202 174.900 -0.093 0.000 1.015 170 G CA 0.407 45.404 45.100 -0.171 0.000 0.716 170 G HN 0.638 nan 8.290 nan 0.000 0.508 171 H N -0.583 118.490 119.070 0.005 0.000 2.592 171 H HA 0.424 4.982 4.556 0.002 0.000 0.265 171 H C 0.898 176.225 175.328 -0.002 0.000 0.955 171 H CA 0.835 56.871 56.048 -0.019 0.000 1.175 171 H CB 0.823 30.543 29.762 -0.071 0.000 1.433 171 H HN 0.482 nan 8.280 nan 0.000 0.537 172 E N 1.252 121.535 120.200 0.138 0.000 2.352 172 E HA 0.164 4.515 4.350 0.002 0.000 0.280 172 E C -1.171 175.485 176.600 0.092 0.000 0.930 172 E CA -1.070 55.401 56.400 0.119 0.000 0.765 172 E CB 1.195 31.013 29.700 0.195 0.000 1.219 172 E HN 0.207 nan 8.360 nan 0.000 0.434 173 K N 2.434 122.877 120.400 0.072 0.000 2.138 173 K HA 0.313 4.635 4.320 0.002 0.000 0.251 173 K C -0.024 176.627 176.600 0.085 0.000 1.015 173 K CA -0.788 55.539 56.287 0.066 0.000 0.917 173 K CB 0.471 33.002 32.500 0.051 0.000 1.021 173 K HN 0.433 nan 8.250 nan 0.000 0.485 174 Q N 0.655 120.513 119.800 0.097 0.000 2.304 174 Q HA 0.014 4.355 4.340 0.002 0.000 0.315 174 Q C -0.624 175.443 176.000 0.110 0.000 1.075 174 Q CA 0.663 56.541 55.803 0.125 0.000 0.988 174 Q CB 0.455 29.273 28.738 0.134 0.000 1.146 174 Q HN 0.665 nan 8.270 nan 0.000 0.383 175 A N 3.832 126.721 122.820 0.116 0.000 2.448 175 A HA 0.007 4.328 4.320 0.002 0.000 0.239 175 A C 0.543 178.190 177.584 0.106 0.000 1.080 175 A CA 0.011 52.098 52.037 0.083 0.000 0.779 175 A CB 0.225 19.265 19.000 0.067 0.000 1.026 175 A HN 0.954 nan 8.150 nan 0.000 0.499 176 D N 0.278 120.706 120.400 0.046 0.000 2.104 176 D HA -0.106 4.536 4.640 0.002 0.000 0.194 176 D C 0.382 176.778 176.300 0.159 0.000 0.994 176 D CA 1.676 55.689 54.000 0.022 0.000 0.830 176 D CB -0.105 40.426 40.800 -0.449 0.000 0.959 176 D HN 0.535 nan 8.370 nan 0.000 0.452 177 I N 1.821 122.483 120.570 0.153 0.000 2.388 177 I HA 0.096 4.268 4.170 0.002 0.000 0.281 177 I C -0.207 176.074 176.117 0.273 0.000 1.046 177 I CA -0.457 60.997 61.300 0.256 0.000 1.187 177 I CB 0.985 39.169 38.000 0.306 0.000 1.351 177 I HN -0.262 nan 8.210 nan 0.000 0.472 178 M N 6.869 126.616 119.600 0.244 0.000 2.180 178 M HA 0.488 4.970 4.480 0.002 0.000 0.358 178 M C -0.384 176.043 176.300 0.211 0.000 1.233 178 M CA -0.295 55.160 55.300 0.258 0.000 1.114 178 M CB 1.116 33.897 32.600 0.300 0.000 1.594 178 M HN 0.358 nan 8.290 nan 0.000 0.467 179 I N 4.947 125.643 120.570 0.210 0.000 2.498 179 I HA 0.605 4.777 4.170 0.002 0.000 0.290 179 I C -0.882 175.346 176.117 0.186 0.000 1.032 179 I CA -0.520 60.840 61.300 0.099 0.000 1.073 179 I CB 1.471 39.546 38.000 0.125 0.000 1.251 179 I HN 0.655 nan 8.210 nan 0.000 0.426 180 F N 3.499 123.483 119.950 0.056 0.000 2.741 180 F HA 0.670 5.199 4.527 0.003 0.000 0.313 180 F C -1.872 173.890 175.800 -0.063 0.000 1.153 180 F CA -1.354 56.657 58.000 0.019 0.000 0.931 180 F CB 0.841 39.813 39.000 -0.046 0.000 1.335 180 F HN 0.031 nan 8.300 nan 0.000 0.460 181 F N 1.614 121.750 119.950 0.310 0.000 2.421 181 F HA 0.855 5.384 4.527 0.003 0.000 0.337 181 F C 0.379 176.320 175.800 0.236 0.000 1.105 181 F CA -0.397 57.708 58.000 0.175 0.000 1.049 181 F CB 1.662 40.659 39.000 -0.004 0.000 1.139 181 F HN 0.936 nan 8.300 nan 0.000 0.479 182 A N 2.300 125.308 122.820 0.313 0.000 2.610 182 A HA 0.727 5.049 4.320 0.002 0.000 0.291 182 A C -1.283 176.441 177.584 0.234 0.000 1.086 182 A CA -0.897 51.292 52.037 0.253 0.000 0.677 182 A CB 1.571 20.726 19.000 0.257 0.000 1.278 182 A HN 0.658 nan 8.150 nan 0.000 0.414 183 E N 0.093 120.436 120.200 0.239 0.000 2.263 183 E HA 0.571 4.923 4.350 0.002 0.000 0.264 183 E C 0.664 177.470 176.600 0.342 0.000 0.923 183 E CA -0.290 56.259 56.400 0.248 0.000 0.802 183 E CB 1.891 31.683 29.700 0.154 0.000 1.228 183 E HN 1.733 nan 8.360 nan 0.000 0.417 184 G N 1.770 110.787 108.800 0.362 0.000 2.594 184 G HA2 -0.354 3.608 3.960 0.002 0.000 0.297 184 G HA3 -0.354 3.608 3.960 0.002 0.000 0.297 184 G C -0.291 174.880 174.900 0.452 0.000 1.273 184 G CA 0.406 45.717 45.100 0.353 0.000 0.974 184 G HN 0.531 nan 8.290 nan 0.000 0.552 185 F N 3.629 123.713 119.950 0.224 0.000 2.495 185 F HA 0.550 5.079 4.527 0.003 0.000 0.365 185 F C 1.510 177.430 175.800 0.200 0.000 1.090 185 F CA 0.599 58.683 58.000 0.139 0.000 1.235 185 F CB 0.518 39.562 39.000 0.073 0.000 1.119 185 F HN 0.697 nan 8.300 nan 0.000 0.562 186 H N 3.649 122.319 119.070 -0.666 0.000 2.904 186 H HA 0.306 4.864 4.556 0.002 0.000 0.242 186 H C 0.935 175.915 175.328 -0.580 0.000 1.193 186 H CA -0.120 55.655 56.048 -0.456 0.000 0.946 186 H CB 0.016 29.784 29.762 0.009 0.000 2.135 186 H HN 0.964 nan 8.280 nan 0.000 0.652 187 G N 1.647 109.657 108.800 -1.317 0.000 2.157 187 G HA2 -0.285 3.676 3.960 0.002 0.000 0.239 187 G HA3 -0.285 3.676 3.960 0.002 0.000 0.239 187 G C -0.200 174.525 174.900 -0.292 0.000 0.982 187 G CA 0.471 45.192 45.100 -0.631 0.000 0.650 187 G HN 0.737 nan 8.290 nan 0.000 0.527 188 D N -0.902 119.287 120.400 -0.352 0.000 2.720 188 D HA 0.623 5.264 4.640 0.002 0.000 0.232 188 D C 1.764 178.020 176.300 -0.073 0.000 1.173 188 D CA 0.678 54.598 54.000 -0.133 0.000 1.082 188 D CB -0.211 40.608 40.800 0.032 0.000 1.235 188 D HN 0.475 nan 8.370 nan 0.000 0.636 189 S N -1.760 113.948 115.700 0.013 0.000 2.461 189 S HA 0.099 4.570 4.470 0.002 0.000 0.228 189 S C 0.787 175.398 174.600 0.019 0.000 1.005 189 S CA 0.989 59.209 58.200 0.034 0.000 0.942 189 S CB -0.685 62.548 63.200 0.054 0.000 0.776 189 S HN 0.840 nan 8.310 nan 0.000 0.514 190 T N 2.293 116.838 114.554 -0.014 0.000 2.991 190 T HA 0.580 4.931 4.350 0.002 0.000 0.303 190 T C -3.416 171.321 174.700 0.061 0.000 1.015 190 T CA -1.982 60.135 62.100 0.029 0.000 1.007 190 T CB 2.052 70.924 68.868 0.006 0.000 1.034 190 T HN 0.007 nan 8.240 nan 0.000 0.446 191 P HA 0.351 nan 4.420 nan 0.000 0.274 191 P C -0.446 177.063 177.300 0.347 0.000 1.231 191 P CA -0.512 62.709 63.100 0.201 0.000 0.790 191 P CB 0.390 32.257 31.700 0.278 0.000 0.951 192 F N 1.459 121.674 119.950 0.441 0.000 2.444 192 F HA 0.085 4.613 4.527 0.002 0.000 0.331 192 F C 1.595 177.395 175.800 -0.000 0.000 1.167 192 F CA 0.492 58.611 58.000 0.199 0.000 1.262 192 F CB 0.086 39.149 39.000 0.104 0.000 1.196 192 F HN 0.336 nan 8.300 nan 0.000 0.583 193 D N -0.483 119.878 120.400 -0.066 0.000 2.538 193 D HA 0.367 5.009 4.640 0.002 0.000 0.231 193 D C 0.753 176.993 176.300 -0.100 0.000 1.229 193 D CA 0.289 54.218 54.000 -0.117 0.000 0.828 193 D CB -0.042 40.554 40.800 -0.340 0.000 1.035 193 D HN 0.759 nan 8.370 nan 0.000 0.495 194 G N 0.726 109.487 108.800 -0.064 0.000 2.681 194 G HA2 -0.244 3.718 3.960 0.002 0.000 0.220 194 G HA3 -0.244 3.718 3.960 0.002 0.000 0.220 194 G C -0.601 174.222 174.900 -0.128 0.000 1.353 194 G CA -0.424 44.636 45.100 -0.066 0.000 0.872 194 G HN 0.464 nan 8.290 nan 0.000 0.557 195 E N 0.476 120.609 120.200 -0.112 0.000 2.373 195 E HA 0.473 4.824 4.350 0.002 0.000 0.267 195 E C 1.074 177.584 176.600 -0.150 0.000 1.032 195 E CA 1.057 57.368 56.400 -0.149 0.000 0.889 195 E CB 0.276 29.902 29.700 -0.124 0.000 0.984 195 E HN 2.394 nan 8.360 nan 0.000 0.425 196 G N 2.313 111.005 108.800 -0.181 0.000 2.615 196 G HA2 0.020 3.982 3.960 0.002 0.000 0.218 196 G HA3 0.020 3.982 3.960 0.002 0.000 0.218 196 G C 0.642 175.453 174.900 -0.148 0.000 1.339 196 G CA -0.358 44.661 45.100 -0.136 0.000 0.884 196 G HN 1.486 nan 8.290 nan 0.000 0.559 197 G N -0.611 108.142 108.800 -0.078 0.000 2.622 197 G HA2 0.207 4.169 3.960 0.002 0.000 0.307 197 G HA3 0.207 4.169 3.960 0.002 0.000 0.307 197 G C 0.580 175.492 174.900 0.021 0.000 1.226 197 G CA 1.917 46.992 45.100 -0.042 0.000 0.997 197 G HN 2.380 nan 8.290 nan 0.000 0.551 198 F N 0.830 120.822 119.950 0.070 0.000 2.396 198 F HA 0.750 5.279 4.527 0.003 0.000 0.343 198 F C 1.362 177.196 175.800 0.057 0.000 1.104 198 F CA -1.056 56.990 58.000 0.077 0.000 1.161 198 F CB 0.664 39.734 39.000 0.118 0.000 1.146 198 F HN 0.285 nan 8.300 nan 0.000 0.522 199 L N 2.379 123.699 121.223 0.162 0.000 2.416 199 L HA 0.479 4.820 4.340 0.002 0.000 0.216 199 L C 0.845 177.829 176.870 0.191 0.000 1.098 199 L CA 0.499 55.360 54.840 0.035 0.000 0.840 199 L CB -0.372 41.664 42.059 -0.038 0.000 0.981 199 L HN 0.923 nan 8.230 nan 0.000 0.462 200 A N -0.823 122.194 122.820 0.327 0.000 2.515 200 A HA 0.626 4.948 4.320 0.002 0.000 0.292 200 A C -1.385 176.362 177.584 0.272 0.000 1.065 200 A CA -0.550 51.635 52.037 0.247 0.000 0.641 200 A CB 1.037 20.133 19.000 0.159 0.000 1.306 200 A HN 0.367 nan 8.150 nan 0.000 0.441 201 H N -1.918 117.199 119.070 0.079 0.000 2.917 201 H HA 0.848 5.405 4.556 0.003 0.000 0.299 201 H C -0.775 174.369 175.328 -0.307 0.000 1.418 201 H CA -0.763 55.217 56.048 -0.113 0.000 1.138 201 H CB 1.208 30.825 29.762 -0.242 0.000 1.830 201 H HN 2.033 nan 8.280 nan 0.000 0.514 202 A N 0.749 123.431 122.820 -0.230 0.000 2.612 202 A HA 0.537 4.859 4.320 0.002 0.000 0.293 202 A C -2.276 175.004 177.584 -0.506 0.000 1.075 202 A CA -0.793 51.057 52.037 -0.313 0.000 0.680 202 A CB 1.395 20.346 19.000 -0.081 0.000 1.279 202 A HN 0.510 nan 8.150 nan 0.000 0.411 203 Y N 0.547 120.728 120.300 -0.200 0.000 2.334 203 Y HA 0.580 5.131 4.550 0.002 0.000 0.328 203 Y C 0.323 176.253 175.900 0.050 0.000 1.130 203 Y CA -0.284 57.731 58.100 -0.143 0.000 1.163 203 Y CB 0.822 39.189 38.460 -0.155 0.000 1.207 203 Y HN 0.572 nan 8.280 nan 0.000 0.471 204 F N 3.192 123.092 119.950 -0.083 0.000 2.586 204 F HA 0.124 4.653 4.527 0.003 0.000 0.344 204 F C -1.711 173.965 175.800 -0.208 0.000 1.188 204 F CA -2.683 55.233 58.000 -0.139 0.000 1.359 204 F CB -0.398 38.498 39.000 -0.172 0.000 1.129 204 F HN 0.303 nan 8.300 nan 0.000 0.609 205 P HA 0.348 nan 4.420 nan 0.000 0.267 205 P C -0.259 176.688 177.300 -0.587 0.000 1.200 205 P CA 0.394 62.965 63.100 -0.881 0.000 0.772 205 P CB 0.522 31.400 31.700 -1.370 0.000 0.855 206 G N 1.717 110.159 108.800 -0.597 0.000 2.321 206 G HA2 0.338 4.299 3.960 0.002 0.000 0.298 206 G HA3 0.338 4.299 3.960 0.002 0.000 0.298 206 G C -3.413 171.458 174.900 -0.049 0.000 1.385 206 G CA -0.809 44.155 45.100 -0.226 0.000 0.856 206 G HN 0.182 nan 8.290 nan 0.000 0.584 207 P HA 0.215 nan 4.420 nan 0.000 0.276 207 P C 0.999 178.341 177.300 0.069 0.000 1.252 207 P CA 0.283 63.440 63.100 0.094 0.000 0.802 207 P CB 0.702 32.437 31.700 0.058 0.000 1.035 208 N N 0.250 119.010 118.700 0.099 0.000 2.057 208 N HA -0.381 4.360 4.740 0.002 0.000 0.158 208 N C 0.978 176.516 175.510 0.047 0.000 0.489 208 N CA 1.629 54.721 53.050 0.070 0.000 1.377 208 N CB -1.571 36.935 38.487 0.032 0.000 1.348 208 N HN 0.318 nan 8.380 nan 0.000 0.413 209 I N 3.143 123.673 120.570 -0.067 0.000 2.614 209 I HA 0.118 4.289 4.170 0.002 0.000 0.258 209 I C 1.573 177.591 176.117 -0.166 0.000 1.189 209 I CA 1.414 62.592 61.300 -0.203 0.000 1.462 209 I CB -0.951 36.761 38.000 -0.480 0.000 1.092 209 I HN 0.579 nan 8.210 nan 0.000 0.442 210 G N -0.319 108.443 108.800 -0.064 0.000 2.484 210 G HA2 0.339 4.300 3.960 0.002 0.000 0.235 210 G HA3 0.339 4.300 3.960 0.002 0.000 0.235 210 G C 1.075 176.091 174.900 0.194 0.000 1.282 210 G CA 0.076 45.191 45.100 0.025 0.000 0.857 210 G HN 0.877 nan 8.290 nan 0.000 0.571 211 G N 1.597 110.547 108.800 0.249 0.000 2.304 211 G HA2 -0.279 3.682 3.960 0.002 0.000 0.252 211 G HA3 -0.279 3.682 3.960 0.002 0.000 0.252 211 G C 0.314 175.381 174.900 0.278 0.000 1.014 211 G CA 0.592 45.959 45.100 0.447 0.000 0.619 211 G HN 0.825 nan 8.290 nan 0.000 0.525 212 D N 0.809 121.323 120.400 0.189 0.000 2.372 212 D HA 0.537 5.179 4.640 0.002 0.000 0.243 212 D C 0.628 176.796 176.300 -0.220 0.000 1.121 212 D CA 1.220 55.252 54.000 0.054 0.000 0.898 212 D CB 1.464 42.324 40.800 0.100 0.000 1.202 212 D HN 0.382 nan 8.370 nan 0.000 0.428 213 T N 0.449 114.777 114.554 -0.376 0.000 2.879 213 T HA 0.524 4.876 4.350 0.002 0.000 0.290 213 T C -1.219 173.048 174.700 -0.722 0.000 0.993 213 T CA -0.691 61.088 62.100 -0.534 0.000 0.975 213 T CB 0.322 68.972 68.868 -0.364 0.000 0.981 213 T HN 0.405 nan 8.240 nan 0.000 0.439 214 H N 2.402 121.096 119.070 -0.627 0.000 2.690 214 H HA 0.673 5.231 4.556 0.003 0.000 0.368 214 H C -1.187 173.645 175.328 -0.826 0.000 1.150 214 H CA -1.019 54.559 56.048 -0.783 0.000 1.174 214 H CB 1.624 31.032 29.762 -0.590 0.000 1.684 214 H HN 0.454 nan 8.280 nan 0.000 0.538 215 F N 0.353 120.081 119.950 -0.370 0.000 2.546 215 F HA 0.174 4.702 4.527 0.002 0.000 0.320 215 F C 0.085 175.485 175.800 -0.666 0.000 1.076 215 F CA -0.981 56.684 58.000 -0.558 0.000 0.928 215 F CB 1.499 39.693 39.000 -1.343 0.000 1.189 215 F HN 0.494 nan 8.300 nan 0.000 0.465 216 D N 0.765 120.815 120.400 -0.584 0.000 2.295 216 D HA 0.160 4.801 4.640 0.002 0.000 0.248 216 D C 0.620 176.975 176.300 0.092 0.000 1.154 216 D CA 0.133 53.571 54.000 -0.937 0.000 0.857 216 D CB 1.525 41.736 40.800 -0.981 0.000 1.117 216 D HN 0.455 nan 8.370 nan 0.000 0.468 217 S N 2.593 118.386 115.700 0.154 0.000 2.474 217 S HA -0.095 4.377 4.470 0.002 0.000 0.235 217 S C 1.840 176.565 174.600 0.209 0.000 0.997 217 S CA 0.771 59.181 58.200 0.350 0.000 0.949 217 S CB 0.067 63.385 63.200 0.198 0.000 0.766 217 S HN 0.655 nan 8.310 nan 0.000 0.517 218 A N 1.314 124.159 122.820 0.042 0.000 2.067 218 A HA -0.012 4.309 4.320 0.002 0.000 0.219 218 A C 0.958 178.444 177.584 -0.163 0.000 1.158 218 A CA 0.635 52.642 52.037 -0.051 0.000 0.661 218 A CB -0.107 18.849 19.000 -0.073 0.000 0.801 218 A HN 0.313 nan 8.150 nan 0.000 0.452 219 E N 0.549 120.557 120.200 -0.321 0.000 2.404 219 E HA 0.162 4.513 4.350 0.002 0.000 0.261 219 E C -2.417 173.781 176.600 -0.671 0.000 1.074 219 E CA -2.426 53.565 56.400 -0.680 0.000 0.917 219 E CB -0.196 28.738 29.700 -1.276 0.000 0.965 219 E HN 0.173 nan 8.360 nan 0.000 0.433 220 P HA 0.060 nan 4.420 nan 0.000 0.237 220 P C -0.652 176.458 177.300 -0.318 0.000 1.788 220 P CA -0.259 62.647 63.100 -0.323 0.000 1.061 220 P CB -0.649 30.915 31.700 -0.226 0.000 1.967 221 W N 1.299 122.555 121.300 -0.073 0.000 2.193 221 W HA 0.246 4.907 4.660 0.002 0.000 0.338 221 W C 1.235 177.723 176.519 -0.052 0.000 1.310 221 W CA 0.571 57.874 57.345 -0.070 0.000 1.243 221 W CB 0.576 29.999 29.460 -0.061 0.000 1.165 221 W HN 0.120 nan 8.180 nan 0.000 0.566 222 T N 1.464 116.159 114.554 0.235 0.000 2.816 222 T HA 0.657 5.009 4.350 0.002 0.000 0.299 222 T C -1.116 173.673 174.700 0.147 0.000 1.230 222 T CA -0.657 61.532 62.100 0.148 0.000 1.007 222 T CB 0.948 69.883 68.868 0.112 0.000 1.289 222 T HN 0.496 nan 8.240 nan 0.000 0.508 223 V N 0.349 120.326 119.914 0.105 0.000 3.188 223 V HA 0.773 4.895 4.120 0.002 0.000 0.305 223 V C -0.364 175.775 176.094 0.075 0.000 1.232 223 V CA -1.328 61.021 62.300 0.082 0.000 1.043 223 V CB 1.571 33.413 31.823 0.031 0.000 1.068 223 V HN 1.078 nan 8.190 nan 0.000 0.439 224 R N 1.705 122.237 120.500 0.053 0.000 3.422 224 R HA -0.161 4.180 4.340 0.002 0.000 0.267 224 R C 0.480 176.841 176.300 0.102 0.000 1.074 224 R CA 0.714 56.844 56.100 0.049 0.000 0.718 224 R CB -2.009 28.311 30.300 0.033 0.000 1.157 224 R HN 0.991 nan 8.270 nan 0.000 0.440 225 N N -0.508 118.289 118.700 0.161 0.000 2.681 225 N HA -0.248 4.494 4.740 0.002 0.000 0.250 225 N C 0.996 176.604 175.510 0.164 0.000 1.133 225 N CA 1.632 54.824 53.050 0.237 0.000 0.732 225 N CB -0.522 38.116 38.487 0.251 0.000 1.107 225 N HN 0.770 nan 8.380 nan 0.000 0.559 226 E N 0.311 120.588 120.200 0.127 0.000 2.110 226 E HA -0.148 4.203 4.350 0.002 0.000 0.193 226 E C -0.069 176.582 176.600 0.085 0.000 0.988 226 E CA 1.004 57.459 56.400 0.092 0.000 0.804 226 E CB 0.232 29.976 29.700 0.074 0.000 0.745 226 E HN 0.284 nan 8.360 nan 0.000 0.458 227 D N -0.695 119.768 120.400 0.104 0.000 2.620 227 D HA 0.114 4.755 4.640 0.002 0.000 0.252 227 D C 0.611 176.990 176.300 0.131 0.000 1.207 227 D CA -0.342 53.709 54.000 0.085 0.000 0.884 227 D CB 1.387 42.221 40.800 0.056 0.000 1.262 227 D HN 0.078 nan 8.370 nan 0.000 0.552 228 L N 2.948 124.237 121.223 0.109 0.000 2.376 228 L HA 0.039 4.380 4.340 0.002 0.000 0.219 228 L C 1.037 177.989 176.870 0.136 0.000 1.133 228 L CA 0.678 55.596 54.840 0.131 0.000 0.816 228 L CB -0.157 41.886 42.059 -0.028 0.000 0.933 228 L HN 0.322 nan 8.230 nan 0.000 0.449 229 N N -0.589 118.159 118.700 0.079 0.000 2.280 229 N HA 0.082 4.824 4.740 0.002 0.000 0.192 229 N C 0.858 176.381 175.510 0.022 0.000 1.109 229 N CA -0.012 53.072 53.050 0.057 0.000 0.855 229 N CB 0.507 39.003 38.487 0.016 0.000 0.974 229 N HN 0.203 nan 8.380 nan 0.000 0.482 230 G N -0.092 108.724 108.800 0.027 0.000 2.532 230 G HA2 0.256 4.217 3.960 0.002 0.000 0.291 230 G HA3 0.256 4.217 3.960 0.002 0.000 0.291 230 G C -0.473 174.337 174.900 -0.150 0.000 1.349 230 G CA -0.528 44.526 45.100 -0.077 0.000 1.038 230 G HN 0.060 nan 8.290 nan 0.000 0.518 231 N N 1.056 119.557 118.700 -0.332 0.000 2.446 231 N HA 0.167 4.908 4.740 0.002 0.000 0.265 231 N C -1.126 174.368 175.510 -0.027 0.000 0.975 231 N CA -0.367 52.316 53.050 -0.612 0.000 0.928 231 N CB 1.991 39.892 38.487 -0.976 0.000 1.160 231 N HN 0.544 nan 8.380 nan 0.000 0.495 232 D N 3.252 123.774 120.400 0.202 0.000 2.371 232 D HA 0.071 4.712 4.640 0.002 0.000 0.256 232 D C 1.449 177.931 176.300 0.303 0.000 1.193 232 D CA -0.196 53.969 54.000 0.274 0.000 0.881 232 D CB 1.015 41.962 40.800 0.244 0.000 1.143 232 D HN 0.448 nan 8.370 nan 0.000 0.473 233 I N 3.999 124.710 120.570 0.235 0.000 2.151 233 I HA -0.304 3.867 4.170 0.002 0.000 0.243 233 I C 2.122 178.169 176.117 -0.117 0.000 1.080 233 I CA 0.991 62.244 61.300 -0.078 0.000 1.339 233 I CB -0.330 37.513 38.000 -0.261 0.000 1.039 233 I HN 0.493 nan 8.210 nan 0.000 0.409 234 F N 1.443 121.294 119.950 -0.164 0.000 2.102 234 F HA -0.230 4.298 4.527 0.002 0.000 0.298 234 F C 2.162 177.818 175.800 -0.240 0.000 1.105 234 F CA 1.605 59.466 58.000 -0.232 0.000 1.239 234 F CB -0.312 38.537 39.000 -0.252 0.000 0.991 234 F HN -0.136 nan 8.300 nan 0.000 0.474 235 L N 0.149 121.119 121.223 -0.422 0.000 2.079 235 L HA -0.167 4.174 4.340 0.002 0.000 0.210 235 L C 2.550 179.267 176.870 -0.256 0.000 1.081 235 L CA 1.251 55.769 54.840 -0.536 0.000 0.752 235 L CB -1.654 40.328 42.059 -0.129 0.000 0.896 235 L HN 0.135 nan 8.230 nan 0.000 0.433 236 V N -0.408 119.515 119.914 0.015 0.000 2.453 236 V HA -0.140 3.982 4.120 0.002 0.000 0.247 236 V C 2.696 178.877 176.094 0.146 0.000 1.048 236 V CA 1.203 63.614 62.300 0.186 0.000 1.049 236 V CB -0.809 31.259 31.823 0.410 0.000 0.672 236 V HN 0.441 nan 8.190 nan 0.000 0.457 237 A N -0.078 122.745 122.820 0.005 0.000 1.933 237 A HA -0.140 4.182 4.320 0.002 0.000 0.218 237 A C 2.383 179.861 177.584 -0.177 0.000 1.175 237 A CA 1.919 53.949 52.037 -0.011 0.000 0.628 237 A CB -0.574 18.332 19.000 -0.156 0.000 0.814 237 A HN 0.331 nan 8.150 nan 0.000 0.444 238 V N -0.468 119.211 119.914 -0.392 0.000 2.261 238 V HA -0.320 3.802 4.120 0.002 0.000 0.246 238 V C 2.431 178.581 176.094 0.093 0.000 1.047 238 V CA 2.518 64.618 62.300 -0.335 0.000 1.015 238 V CB -1.076 30.267 31.823 -0.801 0.000 0.642 238 V HN 0.879 nan 8.190 nan 0.000 0.446 239 H N 0.324 119.355 119.070 -0.065 0.000 2.267 239 H HA -0.181 4.377 4.556 0.003 0.000 0.297 239 H C 2.369 177.627 175.328 -0.116 0.000 1.080 239 H CA 2.167 58.203 56.048 -0.020 0.000 1.278 239 H CB 0.115 29.875 29.762 -0.004 0.000 1.365 239 H HN 0.370 nan 8.280 nan 0.000 0.489 240 E N 0.458 120.779 120.200 0.202 0.000 2.106 240 E HA -0.116 4.235 4.350 0.002 0.000 0.192 240 E C 2.553 179.113 176.600 -0.067 0.000 0.984 240 E CA 0.763 57.231 56.400 0.113 0.000 0.806 240 E CB -0.089 29.615 29.700 0.008 0.000 0.750 240 E HN 0.578 nan 8.360 nan 0.000 0.458 241 L N 0.432 121.582 121.223 -0.121 0.000 2.201 241 L HA -0.047 4.295 4.340 0.002 0.000 0.212 241 L C 2.477 179.135 176.870 -0.353 0.000 1.105 241 L CA 0.871 55.569 54.840 -0.237 0.000 0.775 241 L CB -0.717 41.089 42.059 -0.422 0.000 0.913 241 L HN 0.172 nan 8.230 nan 0.000 0.440 242 G N -0.641 107.944 108.800 -0.358 0.000 2.476 242 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 242 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 242 G C 1.358 175.947 174.900 -0.519 0.000 1.164 242 G CA 0.734 45.399 45.100 -0.725 0.000 0.768 242 G HN 0.358 nan 8.290 nan 0.000 0.560 243 H N 0.709 119.603 119.070 -0.293 0.000 2.389 243 H HA 0.077 4.634 4.556 0.002 0.000 0.299 243 H C 2.913 178.142 175.328 -0.166 0.000 1.081 243 H CA 1.069 57.004 56.048 -0.189 0.000 1.345 243 H CB -0.622 29.132 29.762 -0.013 0.000 1.393 243 H HN 0.388 nan 8.280 nan 0.000 0.520 244 A N 0.811 123.643 122.820 0.020 0.000 2.070 244 A HA -0.062 4.259 4.320 0.002 0.000 0.220 244 A C 2.404 180.113 177.584 0.209 0.000 1.159 244 A CA 0.865 52.974 52.037 0.120 0.000 0.656 244 A CB -0.615 18.452 19.000 0.112 0.000 0.800 244 A HN 0.318 nan 8.150 nan 0.000 0.453 245 L N -2.205 119.026 121.223 0.015 0.000 2.567 245 L HA 0.272 4.613 4.340 0.002 0.000 0.225 245 L C 1.615 178.432 176.870 -0.087 0.000 1.119 245 L CA 0.610 55.519 54.840 0.116 0.000 0.871 245 L CB 0.095 42.105 42.059 -0.081 0.000 1.036 245 L HN 0.540 nan 8.230 nan 0.000 0.459 246 G N -0.171 108.364 108.800 -0.443 0.000 2.227 246 G HA2 -0.161 3.800 3.960 0.002 0.000 0.168 246 G HA3 -0.161 3.800 3.960 0.002 0.000 0.168 246 G C 0.099 174.472 174.900 -0.879 0.000 1.006 246 G CA -0.656 43.968 45.100 -0.795 0.000 0.684 246 G HN 0.082 nan 8.290 nan 0.000 0.489 247 L N 1.039 121.901 121.223 -0.601 0.000 2.417 247 L HA 0.577 4.918 4.340 0.002 0.000 0.268 247 L C 0.839 177.596 176.870 -0.188 0.000 1.158 247 L CA -0.314 54.288 54.840 -0.396 0.000 0.819 247 L CB 0.907 42.749 42.059 -0.362 0.000 1.112 247 L HN 0.187 nan 8.230 nan 0.000 0.458 248 E N 0.044 120.221 120.200 -0.039 0.000 2.254 248 E HA 0.251 4.602 4.350 0.002 0.000 0.261 248 E C -0.672 175.962 176.600 0.056 0.000 1.051 248 E CA -0.663 55.824 56.400 0.145 0.000 0.902 248 E CB 0.831 30.618 29.700 0.145 0.000 1.168 248 E HN 0.437 nan 8.360 nan 0.000 0.423 249 H N -0.283 118.905 119.070 0.197 0.000 2.913 249 H HA 0.045 4.602 4.556 0.003 0.000 0.365 249 H C -0.161 175.206 175.328 0.064 0.000 1.155 249 H CA 0.246 56.364 56.048 0.117 0.000 1.417 249 H CB 0.734 30.578 29.762 0.137 0.000 1.386 249 H HN 0.135 nan 8.280 nan 0.000 0.614 250 S N 0.119 115.941 115.700 0.204 0.000 2.537 250 S HA 0.129 4.600 4.470 0.002 0.000 0.301 250 S C 0.982 175.651 174.600 0.116 0.000 1.092 250 S CA -0.385 57.889 58.200 0.123 0.000 1.048 250 S CB 0.995 64.256 63.200 0.103 0.000 1.053 250 S HN 0.716 nan 8.310 nan 0.000 0.501 251 S N 2.003 117.757 115.700 0.089 0.000 2.561 251 S HA 0.044 4.515 4.470 0.002 0.000 0.225 251 S C 0.196 174.840 174.600 0.074 0.000 0.977 251 S CA 0.089 58.336 58.200 0.078 0.000 0.926 251 S CB -0.305 62.932 63.200 0.061 0.000 0.769 251 S HN 0.729 nan 8.310 nan 0.000 0.533 252 D N 2.173 122.618 120.400 0.074 0.000 2.329 252 D HA 0.385 5.027 4.640 0.002 0.000 0.232 252 D C -2.135 174.212 176.300 0.079 0.000 1.088 252 D CA -2.569 51.470 54.000 0.065 0.000 0.835 252 D CB 1.829 42.660 40.800 0.052 0.000 1.078 252 D HN -0.053 nan 8.370 nan 0.000 0.495 253 P HA -0.075 nan 4.420 nan 0.000 0.225 253 P C 0.904 178.249 177.300 0.074 0.000 1.148 253 P CA 0.762 63.917 63.100 0.092 0.000 0.779 253 P CB 0.200 31.945 31.700 0.075 0.000 0.780 254 S N -2.103 113.629 115.700 0.055 0.000 2.548 254 S HA 0.352 4.823 4.470 0.002 0.000 0.215 254 S C 1.033 175.658 174.600 0.041 0.000 0.976 254 S CA -0.289 57.935 58.200 0.041 0.000 0.908 254 S CB -0.587 62.628 63.200 0.024 0.000 0.781 254 S HN 0.079 nan 8.310 nan 0.000 0.519 255 A N 1.375 124.230 122.820 0.058 0.000 2.351 255 A HA 0.644 4.965 4.320 0.002 0.000 0.257 255 A C 1.020 178.660 177.584 0.094 0.000 1.087 255 A CA -0.571 51.505 52.037 0.065 0.000 0.798 255 A CB -0.076 18.968 19.000 0.074 0.000 1.033 255 A HN 0.316 nan 8.150 nan 0.000 0.488 256 I N 0.810 121.446 120.570 0.110 0.000 2.493 256 I HA -0.125 4.047 4.170 0.002 0.000 0.254 256 I C 1.575 177.819 176.117 0.213 0.000 1.160 256 I CA 1.428 62.816 61.300 0.147 0.000 1.445 256 I CB -0.070 38.027 38.000 0.162 0.000 1.086 256 I HN 0.546 nan 8.210 nan 0.000 0.433 257 M N 0.731 120.408 119.600 0.129 0.000 2.618 257 M HA 0.258 4.739 4.480 0.002 0.000 0.240 257 M C 1.030 177.474 176.300 0.241 0.000 1.123 257 M CA -0.017 55.279 55.300 -0.006 0.000 1.060 257 M CB -1.784 30.768 32.600 -0.080 0.000 1.535 257 M HN 0.235 nan 8.290 nan 0.000 0.507 258 A N 2.009 124.963 122.820 0.224 0.000 2.483 258 A HA 0.265 4.587 4.320 0.002 0.000 0.238 258 A C -1.248 176.425 177.584 0.149 0.000 1.070 258 A CA -0.733 51.409 52.037 0.175 0.000 0.770 258 A CB -0.279 18.812 19.000 0.153 0.000 1.008 258 A HN 0.195 nan 8.150 nan 0.000 0.497 259 P HA 0.077 nan 4.420 nan 0.000 0.235 259 P C -0.290 176.668 177.300 -0.570 0.000 1.177 259 P CA 0.668 63.456 63.100 -0.520 0.000 0.785 259 P CB 0.081 31.164 31.700 -1.028 0.000 0.885 260 F N -0.374 119.576 119.950 0.000 0.000 2.410 260 F HA 0.281 4.810 4.527 0.003 0.000 0.349 260 F C 0.853 176.680 175.800 0.045 0.000 1.117 260 F CA -1.473 56.547 58.000 0.033 0.000 1.104 260 F CB -0.016 39.001 39.000 0.029 0.000 1.122 260 F HN -0.170 nan 8.300 nan 0.000 0.483 261 Y N 5.051 125.433 120.300 0.137 0.000 2.717 261 Y HA 0.177 4.728 4.550 0.003 0.000 0.330 261 Y C -0.022 175.955 175.900 0.128 0.000 1.217 261 Y CA -0.244 57.908 58.100 0.086 0.000 1.506 261 Y CB 0.216 38.706 38.460 0.050 0.000 1.268 261 Y HN 0.663 nan 8.280 nan 0.000 0.561 262 Q N 5.111 124.422 119.800 -0.816 0.000 2.379 262 Q HA 0.208 4.550 4.340 0.002 0.000 0.278 262 Q C -1.542 174.111 176.000 -0.579 0.000 1.068 262 Q CA -1.115 54.405 55.803 -0.471 0.000 0.816 262 Q CB 1.212 29.881 28.738 -0.114 0.000 1.387 262 Q HN 0.809 nan 8.270 nan 0.000 0.413 263 W N 4.031 125.168 121.300 -0.271 0.000 2.257 263 W HA 0.242 4.904 4.660 0.003 0.000 0.337 263 W C -0.950 175.550 176.519 -0.032 0.000 1.321 263 W CA 0.627 57.939 57.345 -0.056 0.000 1.267 263 W CB 0.490 29.985 29.460 0.059 0.000 1.187 263 W HN 0.667 nan 8.180 nan 0.000 0.565 264 M N 4.929 124.111 119.600 -0.697 0.000 2.575 264 M HA 0.114 4.595 4.480 0.002 0.000 0.284 264 M C -0.750 174.782 176.300 -1.280 0.000 1.253 264 M CA -1.179 53.734 55.300 -0.645 0.000 0.861 264 M CB 1.537 34.053 32.600 -0.140 0.000 1.733 264 M HN 0.234 nan 8.290 nan 0.000 0.462 265 D N 2.022 121.945 120.400 -0.794 0.000 2.520 265 D HA 0.005 4.647 4.640 0.002 0.000 0.243 265 D C 0.830 177.063 176.300 -0.111 0.000 1.160 265 D CA 0.724 54.490 54.000 -0.390 0.000 0.877 265 D CB 1.045 41.824 40.800 -0.035 0.000 1.150 265 D HN 0.787 nan 8.370 nan 0.000 0.494 266 T N -0.503 113.983 114.554 -0.113 0.000 3.014 266 T HA -0.041 4.311 4.350 0.002 0.000 0.250 266 T C 1.483 176.129 174.700 -0.089 0.000 1.060 266 T CA 0.426 62.515 62.100 -0.018 0.000 1.040 266 T CB 0.232 69.052 68.868 -0.079 0.000 0.971 266 T HN 0.251 nan 8.240 nan 0.000 0.497 267 E N 2.664 122.842 120.200 -0.037 0.000 2.077 267 E HA -0.097 4.255 4.350 0.002 0.000 0.193 267 E C 0.994 177.582 176.600 -0.019 0.000 0.989 267 E CA 1.274 57.654 56.400 -0.034 0.000 0.800 267 E CB -0.522 29.185 29.700 0.012 0.000 0.746 267 E HN 0.739 nan 8.360 nan 0.000 0.452 268 N N -0.518 118.194 118.700 0.021 0.000 2.723 268 N HA 0.153 4.894 4.740 0.002 0.000 0.290 268 N C -1.280 174.265 175.510 0.058 0.000 1.882 268 N CA -0.526 52.540 53.050 0.027 0.000 0.851 268 N CB -0.566 37.927 38.487 0.011 0.000 1.234 268 N HN 0.276 nan 8.380 nan 0.000 0.491 269 F N 1.532 121.445 119.950 -0.061 0.000 2.612 269 F HA 0.117 4.645 4.527 0.002 0.000 0.389 269 F C -0.139 175.648 175.800 -0.022 0.000 1.055 269 F CA 0.093 58.086 58.000 -0.012 0.000 1.232 269 F CB 0.539 39.606 39.000 0.112 0.000 1.044 269 F HN -0.051 nan 8.300 nan 0.000 0.560 270 V N 8.425 127.855 119.914 -0.807 0.000 2.370 270 V HA 0.143 4.265 4.120 0.002 0.000 0.283 270 V C -0.251 175.200 176.094 -1.071 0.000 1.023 270 V CA -0.952 60.950 62.300 -0.663 0.000 0.857 270 V CB 1.251 32.861 31.823 -0.355 0.000 0.985 270 V HN 0.616 nan 8.190 nan 0.000 0.443 271 L N 9.844 130.666 121.223 -0.667 0.000 2.500 271 L HA 0.346 4.688 4.340 0.002 0.000 0.272 271 L C -2.129 174.578 176.870 -0.271 0.000 1.149 271 L CA -0.563 54.028 54.840 -0.415 0.000 0.897 271 L CB 0.329 42.288 42.059 -0.168 0.000 1.178 271 L HN 0.429 nan 8.230 nan 0.000 0.473 272 P HA 0.070 nan 4.420 nan 0.000 0.270 272 P C -0.013 177.260 177.300 -0.044 0.000 1.223 272 P CA -0.172 62.855 63.100 -0.122 0.000 0.785 272 P CB 0.612 32.270 31.700 -0.070 0.000 0.923 273 D N 0.538 120.919 120.400 -0.032 0.000 2.149 273 D HA -0.221 4.421 4.640 0.002 0.000 0.198 273 D C 1.366 177.680 176.300 0.024 0.000 0.990 273 D CA 1.598 55.596 54.000 -0.004 0.000 0.839 273 D CB -0.302 40.494 40.800 -0.005 0.000 0.948 273 D HN 0.451 nan 8.370 nan 0.000 0.460 274 D N -0.702 119.715 120.400 0.028 0.000 2.144 274 D HA -0.125 4.517 4.640 0.002 0.000 0.200 274 D C 1.440 177.780 176.300 0.067 0.000 0.978 274 D CA 1.119 55.144 54.000 0.042 0.000 0.833 274 D CB 0.078 40.903 40.800 0.041 0.000 0.961 274 D HN 0.197 nan 8.370 nan 0.000 0.470 275 D N -0.005 120.449 120.400 0.091 0.000 2.097 275 D HA -0.171 4.471 4.640 0.002 0.000 0.197 275 D C 2.069 178.504 176.300 0.225 0.000 0.984 275 D CA 0.549 54.653 54.000 0.175 0.000 0.826 275 D CB -0.337 40.595 40.800 0.220 0.000 0.973 275 D HN 0.276 nan 8.370 nan 0.000 0.460 276 R N 1.476 122.068 120.500 0.154 0.000 2.096 276 R HA -0.149 4.192 4.340 0.002 0.000 0.240 276 R C 2.261 178.639 176.300 0.130 0.000 1.139 276 R CA 1.231 57.423 56.100 0.153 0.000 0.952 276 R CB -0.053 30.294 30.300 0.078 0.000 0.854 276 R HN 0.087 nan 8.270 nan 0.000 0.436 277 R N -0.531 120.020 120.500 0.085 0.000 2.091 277 R HA -0.094 4.248 4.340 0.002 0.000 0.238 277 R C 2.445 178.775 176.300 0.049 0.000 1.136 277 R CA 1.430 57.564 56.100 0.058 0.000 0.959 277 R CB -0.609 29.713 30.300 0.037 0.000 0.856 277 R HN 0.462 nan 8.270 nan 0.000 0.437 278 G N 1.538 110.371 108.800 0.054 0.000 2.440 278 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 278 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 278 G C 1.409 176.309 174.900 0.001 0.000 1.154 278 G CA 1.239 46.348 45.100 0.016 0.000 0.767 278 G HN 0.317 nan 8.290 nan 0.000 0.552 279 I N -1.022 119.590 120.570 0.071 0.000 2.584 279 I HA 0.082 4.254 4.170 0.002 0.000 0.255 279 I C 2.565 178.757 176.117 0.125 0.000 1.145 279 I CA 0.829 62.179 61.300 0.083 0.000 1.462 279 I CB -0.542 37.564 38.000 0.176 0.000 1.102 279 I HN 0.081 nan 8.210 nan 0.000 0.433 280 Q N 0.904 120.775 119.800 0.119 0.000 2.167 280 Q HA -0.233 4.109 4.340 0.002 0.000 0.202 280 Q C 2.310 178.327 176.000 0.028 0.000 0.970 280 Q CA 1.391 57.251 55.803 0.096 0.000 0.855 280 Q CB -0.291 28.500 28.738 0.088 0.000 0.911 280 Q HN 0.637 nan 8.270 nan 0.000 0.438 281 Q N 0.299 120.096 119.800 -0.006 0.000 2.133 281 Q HA -0.239 4.102 4.340 0.002 0.000 0.208 281 Q C 1.754 177.680 176.000 -0.123 0.000 0.991 281 Q CA 1.238 57.010 55.803 -0.052 0.000 0.867 281 Q CB 0.110 28.812 28.738 -0.060 0.000 0.911 281 Q HN 0.258 nan 8.270 nan 0.000 0.417 282 L N -1.151 119.950 121.223 -0.203 0.000 2.049 282 L HA -0.112 4.229 4.340 0.002 0.000 0.203 282 L C 1.324 177.861 176.870 -0.554 0.000 1.074 282 L CA 1.769 56.315 54.840 -0.490 0.000 0.749 282 L CB -0.617 40.978 42.059 -0.773 0.000 0.907 282 L HN 0.289 nan 8.230 nan 0.000 0.439 283 Y N -0.964 119.321 120.300 -0.025 0.000 2.557 283 Y HA 0.540 5.091 4.550 0.002 0.000 0.247 283 Y C 1.324 177.228 175.900 0.006 0.000 1.164 283 Y CA -0.125 57.970 58.100 -0.009 0.000 1.218 283 Y CB -0.188 38.272 38.460 0.001 0.000 1.210 283 Y HN 0.183 nan 8.280 nan 0.000 0.529 284 G N 0.445 109.310 108.800 0.109 0.000 2.877 284 G HA2 -0.065 3.897 3.960 0.002 0.000 0.279 284 G HA3 -0.065 3.897 3.960 0.002 0.000 0.279 284 G C 0.506 175.472 174.900 0.111 0.000 1.431 284 G CA -0.587 44.566 45.100 0.089 0.000 0.883 284 G HN 0.644 nan 8.290 nan 0.000 0.547 285 G N 0.000 108.850 108.800 0.083 0.000 5.446 285 G HA2 0.000 3.962 3.960 0.002 0.000 0.244 285 G HA3 0.000 3.962 3.960 0.002 0.000 0.244 285 G CA 0.000 45.149 45.100 0.082 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925