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 1c28_1_A DATA FIRST_RESID 113 DATA SEQUENCE MYRSAFSVGL ETRVTVPNVP IRFTKIFYNQ QNHYDGSTGK FYCNIPGLYY DATA SEQUENCE FSYHITVYMK DVKVSLFKKD KAVLFTYDQY QEXNVDQASG SVLLHLEVGD DATA SEQUENCE QVWLQVYXXX XXXXXYADNV NDSTFTGFLL YHDT 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 175.935 176.300 -0.608 0.000 1.140 113 M CA 0.000 55.071 55.300 -0.382 0.000 0.988 113 M CB 0.000 32.429 32.600 -0.285 0.000 1.302 114 Y N 0.353 120.535 120.300 -0.195 0.000 3.065 114 Y HA 0.831 5.381 4.550 0.000 0.000 0.135 114 Y C 0.669 176.616 175.900 0.079 0.000 0.909 114 Y CA 0.493 58.559 58.100 -0.058 0.000 1.898 114 Y CB 0.203 38.649 38.460 -0.023 0.000 1.298 114 Y HN 1.091 nan 8.280 nan 0.000 0.255 115 R N 0.430 121.003 120.500 0.122 0.000 2.670 115 R HA 0.641 4.981 4.340 0.000 0.000 0.289 115 R C -1.446 175.022 176.300 0.280 0.000 0.965 115 R CA -0.366 55.832 56.100 0.164 0.000 0.899 115 R CB 1.937 32.311 30.300 0.124 0.000 1.173 115 R HN 0.528 nan 8.270 nan 0.000 0.456 116 S N 0.973 116.874 115.700 0.336 0.000 2.550 116 S HA 0.660 5.131 4.470 0.000 0.000 0.274 116 S C -1.831 173.074 174.600 0.508 0.000 1.110 116 S CA -0.362 58.188 58.200 0.582 0.000 1.013 116 S CB 1.147 64.882 63.200 0.893 0.000 1.152 116 S HN 0.821 nan 8.310 nan 0.000 0.450 117 A N 3.195 126.315 122.820 0.501 0.000 2.599 117 A HA 0.993 5.313 4.320 0.000 0.000 0.290 117 A C -1.575 176.329 177.584 0.534 0.000 1.101 117 A CA -0.699 51.562 52.037 0.373 0.000 0.674 117 A CB 1.082 20.198 19.000 0.195 0.000 1.277 117 A HN 1.851 nan 8.150 nan 0.000 0.419 118 F N -1.534 118.564 119.950 0.246 0.000 2.725 118 F HA 0.826 5.353 4.527 0.000 0.000 0.309 118 F C -0.824 175.022 175.800 0.077 0.000 1.132 118 F CA -0.444 57.698 58.000 0.237 0.000 0.957 118 F CB 1.190 40.306 39.000 0.193 0.000 1.286 118 F HN 0.893 nan 8.300 nan 0.000 0.440 119 S N 2.147 117.922 115.700 0.125 0.000 2.614 119 S HA 0.833 5.304 4.470 0.000 0.000 0.275 119 S C -1.461 173.287 174.600 0.247 0.000 1.161 119 S CA -0.109 58.130 58.200 0.066 0.000 0.969 119 S CB 1.202 64.493 63.200 0.152 0.000 1.059 119 S HN 1.851 nan 8.310 nan 0.000 0.482 120 V N 1.669 121.663 119.914 0.134 0.000 3.159 120 V HA 1.087 5.207 4.120 0.000 0.000 0.308 120 V C 0.094 176.215 176.094 0.044 0.000 1.190 120 V CA -0.368 61.888 62.300 -0.072 0.000 1.037 120 V CB 1.323 32.951 31.823 -0.325 0.000 1.060 120 V HN 1.053 nan 8.190 nan 0.000 0.437 121 G N 0.576 109.363 108.800 -0.022 0.000 2.642 121 G HA2 0.679 4.640 3.960 0.000 0.000 0.293 121 G HA3 0.679 4.640 3.960 0.000 0.000 0.293 121 G C -1.786 173.359 174.900 0.409 0.000 1.341 121 G CA -1.022 44.262 45.100 0.306 0.000 0.916 121 G HN 0.877 nan 8.290 nan 0.000 0.474 122 L N 1.014 122.495 121.223 0.430 0.000 2.265 122 L HA 0.346 4.686 4.340 0.000 0.000 0.289 122 L C 0.889 177.833 176.870 0.124 0.000 1.033 122 L CA -0.362 54.596 54.840 0.197 0.000 0.814 122 L CB 1.663 43.774 42.059 0.087 0.000 1.203 122 L HN 0.797 nan 8.230 nan 0.000 0.423 123 E N 1.009 121.252 120.200 0.072 0.000 2.340 123 E HA -0.009 4.342 4.350 0.000 0.000 0.194 123 E C 0.442 177.063 176.600 0.035 0.000 0.996 123 E CA 0.118 56.550 56.400 0.053 0.000 0.869 123 E CB 0.538 30.259 29.700 0.034 0.000 0.835 123 E HN 0.452 nan 8.360 nan 0.000 0.493 124 T N 0.564 115.129 114.554 0.020 0.000 2.832 124 T HA 0.099 4.449 4.350 0.000 0.000 0.296 124 T C 0.847 175.553 174.700 0.010 0.000 0.968 124 T CA -0.209 61.895 62.100 0.007 0.000 1.107 124 T CB 1.038 69.900 68.868 -0.010 0.000 0.916 124 T HN 0.016 nan 8.240 nan 0.000 0.517 125 R N 3.506 124.013 120.500 0.013 0.000 2.152 125 R HA -0.010 4.330 4.340 0.000 0.000 0.232 125 R C 0.742 177.051 176.300 0.016 0.000 1.117 125 R CA 1.399 57.511 56.100 0.020 0.000 0.981 125 R CB -0.116 30.197 30.300 0.021 0.000 0.870 125 R HN 0.581 nan 8.270 nan 0.000 0.451 126 V N -3.954 115.961 119.914 0.001 0.000 3.046 126 V HA 0.671 4.791 4.120 0.000 0.000 0.316 126 V C -0.481 175.596 176.094 -0.027 0.000 1.104 126 V CA -0.693 61.603 62.300 -0.007 0.000 1.006 126 V CB 1.878 33.696 31.823 -0.009 0.000 1.058 126 V HN -0.007 nan 8.190 nan 0.000 0.440 127 T N 0.606 115.139 114.554 -0.034 0.000 2.956 127 T HA 0.795 5.145 4.350 0.000 0.000 0.312 127 T C -1.335 173.338 174.700 -0.045 0.000 1.151 127 T CA -0.038 62.028 62.100 -0.058 0.000 1.024 127 T CB 1.479 70.290 68.868 -0.095 0.000 1.140 127 T HN 1.344 nan 8.240 nan 0.000 0.473 128 V N 3.415 123.299 119.914 -0.050 0.000 0.000 128 V HA 0.813 4.934 4.120 0.000 0.000 0.000 128 V C -2.460 nan 176.094 nan 0.000 0.000 128 V CA -1.027 61.249 62.300 -0.040 0.000 0.000 128 V CB 1.601 33.396 31.823 -0.046 0.000 0.000 128 V HN 1.175 nan 8.190 nan 0.000 0.000 129 P HA 0.469 4.889 4.420 0.000 0.000 0.000 129 P C -1.648 175.666 177.300 0.023 0.000 0.000 129 P CA -0.618 62.488 63.100 0.010 0.000 0.000 129 P CB 1.245 32.947 31.700 0.002 0.000 0.000 130 N N -1.493 117.249 118.700 0.070 0.000 2.696 130 N HA -0.098 4.642 4.740 0.000 0.000 0.249 130 N C 0.265 175.771 175.510 -0.007 0.000 1.090 130 N CA 1.453 54.548 53.050 0.075 0.000 0.716 130 N CB -1.525 37.031 38.487 0.115 0.000 1.020 130 N HN 0.688 nan 8.380 nan 0.000 0.548 131 V N -5.682 114.210 119.914 -0.036 0.000 3.216 131 V HA 0.711 4.832 4.120 0.000 0.000 0.302 131 V C -2.800 173.243 176.094 -0.084 0.000 1.286 131 V CA -2.198 60.046 62.300 -0.094 0.000 1.048 131 V CB 2.512 34.276 31.823 -0.098 0.000 1.081 131 V HN -0.275 nan 8.190 nan 0.000 0.442 132 P HA 0.335 nan 4.420 nan 0.000 0.264 132 P C -0.264 177.001 177.300 -0.058 0.000 1.193 132 P CA 0.307 63.347 63.100 -0.101 0.000 0.763 132 P CB 0.175 31.585 31.700 -0.484 0.000 0.810 133 I N 4.042 124.609 120.570 -0.006 0.000 2.517 133 I HA 0.070 4.240 4.170 0.000 0.000 0.285 133 I C 1.289 177.334 176.117 -0.120 0.000 1.106 133 I CA 0.219 61.402 61.300 -0.194 0.000 1.402 133 I CB 0.216 37.946 38.000 -0.450 0.000 1.399 133 I HN 0.115 nan 8.210 nan 0.000 0.535 134 R N 6.527 126.952 120.500 -0.125 0.000 2.593 134 R HA 0.272 4.612 4.340 0.000 0.000 0.282 134 R C -0.940 175.392 176.300 0.053 0.000 1.300 134 R CA -0.496 55.632 56.100 0.046 0.000 1.221 134 R CB 0.071 30.371 30.300 0.001 0.000 1.157 134 R HN 0.360 nan 8.270 nan 0.000 0.555 135 F N 0.544 120.676 119.950 0.303 0.000 2.529 135 F HA -0.014 4.513 4.527 0.000 0.000 0.365 135 F C 2.004 177.917 175.800 0.188 0.000 1.102 135 F CA 0.396 58.522 58.000 0.210 0.000 1.271 135 F CB 1.036 40.150 39.000 0.190 0.000 1.120 135 F HN 0.403 nan 8.300 nan 0.000 0.579 136 T N -1.903 112.787 114.554 0.226 0.000 2.955 136 T HA 0.101 4.451 4.350 0.000 0.000 0.251 136 T C 0.504 175.236 174.700 0.053 0.000 1.002 136 T CA -0.387 61.798 62.100 0.142 0.000 0.970 136 T CB 0.018 68.934 68.868 0.080 0.000 1.091 136 T HN 0.206 nan 8.240 nan 0.000 0.495 137 K N 2.799 123.187 120.400 -0.020 0.000 2.310 137 K HA 0.300 4.620 4.320 0.000 0.000 0.290 137 K C -0.665 175.720 176.600 -0.358 0.000 1.077 137 K CA -0.923 55.243 56.287 -0.202 0.000 0.922 137 K CB -0.385 31.930 32.500 -0.308 0.000 1.057 137 K HN 0.177 nan 8.250 nan 0.000 0.479 138 I N 7.637 128.069 120.570 -0.229 0.000 2.301 138 I HA 0.113 4.283 4.170 0.000 0.000 0.292 138 I C 0.526 176.551 176.117 -0.153 0.000 1.046 138 I CA -0.302 60.905 61.300 -0.155 0.000 1.282 138 I CB -0.179 37.821 38.000 -0.002 0.000 1.409 138 I HN 0.680 nan 8.210 nan 0.000 0.484 139 F N 5.495 125.505 119.950 0.100 0.000 2.270 139 F HA -0.009 4.518 4.527 0.000 0.000 0.295 139 F C 0.547 176.460 175.800 0.188 0.000 1.087 139 F CA 0.566 58.632 58.000 0.110 0.000 1.365 139 F CB 0.156 39.205 39.000 0.081 0.000 1.056 139 F HN 0.363 nan 8.300 nan 0.000 0.506 140 Y N -0.217 120.200 120.300 0.194 0.000 2.521 140 Y HA 0.357 4.908 4.550 0.000 0.000 0.328 140 Y C -1.057 174.935 175.900 0.154 0.000 1.151 140 Y CA -1.641 56.540 58.100 0.134 0.000 1.054 140 Y CB 1.257 39.776 38.460 0.098 0.000 1.338 140 Y HN -0.085 nan 8.280 nan 0.000 0.453 141 N N 3.449 121.880 118.700 -0.450 0.000 2.628 141 N HA -0.001 4.739 4.740 0.000 0.000 0.235 141 N C 0.241 175.550 175.510 -0.335 0.000 1.390 141 N CA 0.186 53.138 53.050 -0.164 0.000 1.380 141 N CB 0.170 38.722 38.487 0.108 0.000 1.444 141 N HN 0.789 nan 8.380 nan 0.000 0.573 142 Q N 0.381 119.713 119.800 -0.780 0.000 2.173 142 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 142 Q C 1.248 177.116 176.000 -0.221 0.000 0.989 142 Q CA 2.122 57.645 55.803 -0.466 0.000 0.872 142 Q CB 0.241 28.718 28.738 -0.435 0.000 0.909 142 Q HN 0.553 nan 8.270 nan 0.000 0.420 143 Q N -0.842 118.822 119.800 -0.226 0.000 2.247 143 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 143 Q C -0.300 175.541 176.000 -0.265 0.000 0.872 143 Q CA 0.340 55.955 55.803 -0.313 0.000 0.951 143 Q CB -0.137 28.247 28.738 -0.592 0.000 1.099 143 Q HN 0.492 nan 8.270 nan 0.000 0.501 144 N N 1.150 119.791 118.700 -0.097 0.000 2.727 144 N HA -0.196 4.544 4.740 0.000 0.000 0.249 144 N C -0.346 175.275 175.510 0.184 0.000 1.048 144 N CA 0.339 53.415 53.050 0.044 0.000 0.714 144 N CB -0.391 38.107 38.487 0.019 0.000 0.959 144 N HN 0.368 nan 8.380 nan 0.000 0.544 145 H N -1.058 118.145 119.070 0.221 0.000 2.551 145 H HA 0.035 4.591 4.556 0.001 0.000 0.266 145 H C -0.072 175.367 175.328 0.185 0.000 0.964 145 H CA 0.500 56.673 56.048 0.209 0.000 1.180 145 H CB 0.001 30.034 29.762 0.451 0.000 1.408 145 H HN 0.454 nan 8.280 nan 0.000 0.563 146 Y N 1.791 122.219 120.300 0.214 0.000 2.341 146 Y HA 0.258 4.808 4.550 0.001 0.000 0.340 146 Y C -0.376 175.537 175.900 0.022 0.000 0.997 146 Y CA -1.330 56.765 58.100 -0.008 0.000 1.149 146 Y CB 0.658 39.025 38.460 -0.155 0.000 1.171 146 Y HN -0.115 nan 8.280 nan 0.000 0.494 147 D N 4.390 124.388 120.400 -0.670 0.000 2.365 147 D HA 0.179 4.819 4.640 0.000 0.000 0.237 147 D C 1.075 176.911 176.300 -0.773 0.000 1.190 147 D CA 0.292 53.978 54.000 -0.524 0.000 0.867 147 D CB 1.305 41.903 40.800 -0.337 0.000 1.050 147 D HN 0.967 nan 8.370 nan 0.000 0.491 148 G N 2.197 110.759 108.800 -0.398 0.000 2.509 148 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 148 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 148 G C 1.389 176.234 174.900 -0.092 0.000 1.124 148 G CA 0.917 45.952 45.100 -0.109 0.000 0.776 148 G HN 0.528 nan 8.290 nan 0.000 0.547 149 S N -0.048 115.566 115.700 -0.142 0.000 2.496 149 S HA -0.017 4.453 4.470 0.000 0.000 0.224 149 S C 1.956 176.472 174.600 -0.141 0.000 0.996 149 S CA 1.632 59.764 58.200 -0.112 0.000 0.927 149 S CB -0.129 63.008 63.200 -0.105 0.000 0.774 149 S HN 0.445 nan 8.310 nan 0.000 0.524 150 T N -4.620 109.813 114.554 -0.202 0.000 2.969 150 T HA 0.523 4.873 4.350 0.000 0.000 0.258 150 T C 1.524 176.107 174.700 -0.195 0.000 0.962 150 T CA 0.663 62.633 62.100 -0.217 0.000 0.903 150 T CB 0.029 68.742 68.868 -0.259 0.000 1.177 150 T HN 1.188 nan 8.240 nan 0.000 0.511 151 G N 1.810 110.502 108.800 -0.180 0.000 2.143 151 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 151 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 151 G C -0.166 174.873 174.900 0.231 0.000 0.981 151 G CA 0.271 45.455 45.100 0.140 0.000 0.665 151 G HN 0.701 nan 8.290 nan 0.000 0.528 152 K N -0.456 119.893 120.400 -0.085 0.000 2.164 152 K HA 0.635 4.955 4.320 0.000 0.000 0.258 152 K C -0.624 176.005 176.600 0.047 0.000 0.951 152 K CA -0.980 55.375 56.287 0.114 0.000 0.844 152 K CB 1.730 34.193 32.500 -0.060 0.000 1.099 152 K HN 0.143 nan 8.250 nan 0.000 0.435 153 F N 2.458 122.481 119.950 0.120 0.000 2.399 153 F HA 0.340 4.867 4.527 0.000 0.000 0.334 153 F C -1.099 174.775 175.800 0.124 0.000 1.097 153 F CA -0.753 57.254 58.000 0.011 0.000 1.076 153 F CB 0.641 39.609 39.000 -0.053 0.000 1.162 153 F HN 0.449 nan 8.300 nan 0.000 0.495 154 Y N 5.981 125.626 120.300 -1.091 0.000 2.364 154 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 154 Y C -0.710 174.394 175.900 -1.328 0.000 0.975 154 Y CA -1.129 56.451 58.100 -0.867 0.000 1.089 154 Y CB 1.130 39.302 38.460 -0.480 0.000 1.192 154 Y HN 0.955 nan 8.280 nan 0.000 0.454 155 C N 6.586 125.295 119.300 -0.985 0.000 2.373 155 C HA 0.336 4.797 4.460 0.000 0.000 0.354 155 C C 0.509 175.333 174.990 -0.276 0.000 1.249 155 C CA -0.173 58.524 59.018 -0.535 0.000 1.784 155 C CB -1.497 26.051 27.740 -0.319 0.000 2.408 155 C HN 1.069 nan 8.230 nan 0.000 0.542 156 N N 3.239 121.848 118.700 -0.152 0.000 2.220 156 N HA 0.356 5.096 4.740 0.000 0.000 0.195 156 N C -0.647 174.904 175.510 0.069 0.000 1.123 156 N CA 0.228 53.258 53.050 -0.034 0.000 0.874 156 N CB 0.293 38.670 38.487 -0.183 0.000 0.995 156 N HN 0.664 nan 8.380 nan 0.000 0.498 157 I N 1.748 122.414 120.570 0.161 0.000 2.468 157 I HA 0.317 4.488 4.170 0.000 0.000 0.284 157 I C -2.541 173.751 176.117 0.292 0.000 1.038 157 I CA -2.295 59.140 61.300 0.225 0.000 1.083 157 I CB 2.292 40.457 38.000 0.276 0.000 1.223 157 I HN -0.239 nan 8.210 nan 0.000 0.443 158 P HA 0.354 nan 4.420 nan 0.000 0.271 158 P C 0.002 177.428 177.300 0.209 0.000 1.216 158 P CA 0.432 63.642 63.100 0.183 0.000 0.776 158 P CB 1.485 33.281 31.700 0.160 0.000 0.881 159 G N 1.493 110.335 108.800 0.071 0.000 2.327 159 G HA2 0.195 4.155 3.960 0.000 0.000 0.291 159 G HA3 0.195 4.155 3.960 0.000 0.000 0.291 159 G C -1.991 172.908 174.900 -0.001 0.000 1.290 159 G CA -0.796 44.349 45.100 0.076 0.000 0.857 159 G HN 0.565 nan 8.290 nan 0.000 0.520 160 L N 0.504 121.752 121.223 0.042 0.000 2.292 160 L HA 0.658 4.999 4.340 0.000 0.000 0.284 160 L C -0.915 175.804 176.870 -0.251 0.000 1.065 160 L CA -0.671 54.198 54.840 0.048 0.000 0.806 160 L CB 0.826 42.936 42.059 0.084 0.000 1.175 160 L HN 0.594 nan 8.230 nan 0.000 0.431 161 Y N 3.219 123.459 120.300 -0.101 0.000 2.509 161 Y HA 0.329 4.879 4.550 0.000 0.000 0.341 161 Y C -0.622 174.994 175.900 -0.473 0.000 1.038 161 Y CA -0.439 57.456 58.100 -0.341 0.000 1.089 161 Y CB 1.787 40.041 38.460 -0.343 0.000 1.241 161 Y HN 0.379 nan 8.280 nan 0.000 0.468 162 Y N 2.852 122.567 120.300 -0.974 0.000 2.341 162 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 162 Y C -1.886 173.307 175.900 -1.179 0.000 0.965 162 Y CA -1.984 55.530 58.100 -0.977 0.000 1.108 162 Y CB 0.617 38.282 38.460 -1.326 0.000 1.180 162 Y HN 0.475 nan 8.280 nan 0.000 0.458 163 F N 2.897 122.291 119.950 -0.927 0.000 2.546 163 F HA 0.645 5.172 4.527 0.000 0.000 0.320 163 F C -0.065 175.244 175.800 -0.820 0.000 1.076 163 F CA -0.711 56.909 58.000 -0.634 0.000 0.928 163 F CB 2.348 41.254 39.000 -0.156 0.000 1.189 163 F HN 0.367 nan 8.300 nan 0.000 0.465 164 S N 2.182 117.685 115.700 -0.327 0.000 2.572 164 S HA 0.696 5.166 4.470 0.000 0.000 0.274 164 S C -1.825 172.730 174.600 -0.076 0.000 1.150 164 S CA -0.537 57.458 58.200 -0.341 0.000 0.944 164 S CB 0.704 63.755 63.200 -0.248 0.000 1.071 164 S HN 0.536 nan 8.310 nan 0.000 0.479 165 Y N 1.049 121.196 120.300 -0.255 0.000 2.588 165 Y HA 0.752 5.302 4.550 0.000 0.000 0.343 165 Y C -1.059 174.490 175.900 -0.584 0.000 1.065 165 Y CA -1.100 56.894 58.100 -0.177 0.000 1.038 165 Y CB 1.081 39.563 38.460 0.036 0.000 1.297 165 Y HN 0.584 nan 8.280 nan 0.000 0.467 166 H N 3.546 122.836 119.070 0.367 0.000 3.017 166 H HA 0.444 5.001 4.556 0.001 0.000 0.340 166 H C -1.409 174.102 175.328 0.305 0.000 1.014 166 H CA -0.608 55.597 56.048 0.261 0.000 1.341 166 H CB 2.228 32.082 29.762 0.154 0.000 1.739 166 H HN 0.550 nan 8.280 nan 0.000 0.506 167 I N 3.106 123.890 120.570 0.357 0.000 2.354 167 I HA 0.099 4.270 4.170 0.000 0.000 0.292 167 I C 0.887 177.139 176.117 0.225 0.000 0.989 167 I CA -0.458 61.010 61.300 0.281 0.000 1.188 167 I CB 1.493 39.628 38.000 0.224 0.000 1.342 167 I HN 0.439 nan 8.210 nan 0.000 0.457 168 T N 5.715 120.389 114.554 0.200 0.000 2.928 168 T HA 0.284 4.634 4.350 0.000 0.000 0.305 168 T C 0.258 175.051 174.700 0.155 0.000 1.035 168 T CA -0.118 62.081 62.100 0.165 0.000 1.145 168 T CB 0.739 69.693 68.868 0.142 0.000 0.963 168 T HN 0.303 nan 8.240 nan 0.000 0.545 169 V N 4.542 124.552 119.914 0.160 0.000 2.407 169 V HA 0.480 4.601 4.120 0.000 0.000 0.291 169 V C -1.123 175.108 176.094 0.228 0.000 1.018 169 V CA -0.810 61.584 62.300 0.157 0.000 0.842 169 V CB 1.023 32.923 31.823 0.128 0.000 0.996 169 V HN 0.846 nan 8.190 nan 0.000 0.426 170 Y N 5.725 126.041 120.300 0.027 0.000 2.287 170 Y HA 0.520 5.071 4.550 0.000 0.000 0.325 170 Y C 0.313 176.150 175.900 -0.106 0.000 1.139 170 Y CA -1.284 56.816 58.100 -0.000 0.000 1.167 170 Y CB 1.413 39.875 38.460 0.004 0.000 1.158 170 Y HN 0.661 nan 8.280 nan 0.000 0.434 171 M N 1.801 120.997 119.600 -0.673 0.000 2.920 171 M HA -0.306 4.174 4.480 0.000 0.000 0.186 171 M C -0.500 175.006 176.300 -1.324 0.000 0.634 171 M CA 1.464 56.117 55.300 -1.079 0.000 0.709 171 M CB -0.803 31.192 32.600 -1.008 0.000 2.552 171 M HN 0.566 nan 8.290 nan 0.000 0.289 172 K N 1.123 121.132 120.400 -0.651 0.000 2.501 172 K HA 0.351 4.672 4.320 0.000 0.000 0.252 172 K C -1.270 175.353 176.600 0.038 0.000 0.934 172 K CA -0.692 55.395 56.287 -0.333 0.000 0.797 172 K CB 1.538 33.924 32.500 -0.191 0.000 1.270 172 K HN -0.133 nan 8.250 nan 0.000 0.431 173 D N 1.625 122.163 120.400 0.230 0.000 2.506 173 D HA 0.053 4.693 4.640 0.000 0.000 0.234 173 D C -0.494 175.879 176.300 0.123 0.000 1.143 173 D CA 0.276 54.383 54.000 0.178 0.000 0.871 173 D CB 0.926 41.887 40.800 0.269 0.000 1.190 173 D HN 0.077 nan 8.370 nan 0.000 0.459 174 V N 3.385 123.338 119.914 0.064 0.000 2.555 174 V HA 0.324 4.444 4.120 0.000 0.000 0.302 174 V C 0.179 176.397 176.094 0.206 0.000 1.038 174 V CA -0.724 61.650 62.300 0.123 0.000 0.887 174 V CB 2.007 33.892 31.823 0.104 0.000 0.991 174 V HN 0.305 nan 8.190 nan 0.000 0.434 175 K N 3.814 124.379 120.400 0.276 0.000 2.535 175 K HA 0.645 4.965 4.320 0.000 0.000 0.253 175 K C -1.313 175.458 176.600 0.285 0.000 0.953 175 K CA -0.351 56.153 56.287 0.361 0.000 0.863 175 K CB 2.198 34.971 32.500 0.456 0.000 1.111 175 K HN 0.497 nan 8.250 nan 0.000 0.431 176 V N 0.454 120.512 119.914 0.240 0.000 2.815 176 V HA 0.571 4.691 4.120 0.000 0.000 0.314 176 V C -0.028 176.108 176.094 0.071 0.000 1.064 176 V CA -0.913 61.461 62.300 0.123 0.000 0.952 176 V CB 2.008 33.839 31.823 0.015 0.000 1.020 176 V HN 0.622 nan 8.190 nan 0.000 0.439 177 S N 3.495 119.168 115.700 -0.045 0.000 2.557 177 S HA 0.576 5.046 4.470 0.000 0.000 0.291 177 S C -1.022 173.352 174.600 -0.377 0.000 1.116 177 S CA -0.466 57.559 58.200 -0.291 0.000 0.992 177 S CB 1.727 64.743 63.200 -0.307 0.000 1.028 177 S HN 0.710 nan 8.310 nan 0.000 0.484 178 L N 4.121 125.010 121.223 -0.558 0.000 2.265 178 L HA 0.579 4.919 4.340 0.000 0.000 0.288 178 L C -1.727 174.741 176.870 -0.670 0.000 1.058 178 L CA -0.170 54.358 54.840 -0.519 0.000 0.809 178 L CB -0.001 41.869 42.059 -0.315 0.000 1.179 178 L HN 0.581 nan 8.230 nan 0.000 0.429 179 F N 5.082 124.504 119.950 -0.879 0.000 2.422 179 F HA 0.483 5.010 4.527 0.000 0.000 0.333 179 F C 0.366 175.578 175.800 -0.980 0.000 1.095 179 F CA -0.450 56.904 58.000 -1.077 0.000 1.038 179 F CB 1.426 39.321 39.000 -1.841 0.000 1.156 179 F HN 0.359 nan 8.300 nan 0.000 0.483 180 K N 4.026 124.112 120.400 -0.523 0.000 2.507 180 K HA 0.386 4.706 4.320 0.000 0.000 0.252 180 K C -0.148 176.358 176.600 -0.157 0.000 0.943 180 K CA -0.435 55.669 56.287 -0.305 0.000 0.808 180 K CB 1.143 33.509 32.500 -0.224 0.000 1.142 180 K HN 0.746 nan 8.250 nan 0.000 0.426 181 K N 1.879 122.273 120.400 -0.009 0.000 10.858 181 K HA -0.271 4.049 4.320 0.000 0.000 0.524 181 K C -0.039 176.701 176.600 0.233 0.000 0.393 181 K CA 2.402 58.745 56.287 0.095 0.000 1.936 181 K CB -1.243 31.275 32.500 0.029 0.000 0.765 181 K HN 0.881 nan 8.250 nan 0.000 1.211 182 D N -0.073 120.426 120.400 0.165 0.000 2.475 182 D HA 0.259 4.900 4.640 0.000 0.000 0.306 182 D C -0.258 176.197 176.300 0.258 0.000 1.304 182 D CA -0.316 53.846 54.000 0.270 0.000 0.862 182 D CB 0.537 41.439 40.800 0.170 0.000 1.306 182 D HN 0.144 nan 8.370 nan 0.000 0.494 183 K N 0.281 120.736 120.400 0.092 0.000 2.443 183 K HA 0.795 5.115 4.320 0.000 0.000 0.251 183 K C -1.089 175.149 176.600 -0.604 0.000 0.972 183 K CA -1.149 55.092 56.287 -0.078 0.000 0.833 183 K CB 2.379 34.816 32.500 -0.104 0.000 1.317 183 K HN 0.081 nan 8.250 nan 0.000 0.441 184 A N 1.665 123.840 122.820 -1.075 0.000 2.451 184 A HA 0.200 4.520 4.320 0.000 0.000 0.266 184 A C 0.590 177.613 177.584 -0.935 0.000 1.119 184 A CA -0.225 50.843 52.037 -1.615 0.000 0.786 184 A CB 0.211 18.282 19.000 -1.549 0.000 1.061 184 A HN 0.504 nan 8.150 nan 0.000 0.503 185 V N 3.396 122.814 119.914 -0.827 0.000 3.085 185 V HA 0.200 4.321 4.120 0.000 0.000 0.245 185 V C 0.647 176.469 176.094 -0.452 0.000 1.114 185 V CA 0.712 62.716 62.300 -0.494 0.000 1.108 185 V CB -0.086 31.528 31.823 -0.348 0.000 0.798 185 V HN 0.729 nan 8.190 nan 0.000 0.471 186 L N -0.383 120.486 121.223 -0.590 0.000 2.409 186 L HA 0.562 4.902 4.340 0.000 0.000 0.262 186 L C -1.857 174.675 176.870 -0.564 0.000 0.992 186 L CA -0.423 54.203 54.840 -0.357 0.000 0.817 186 L CB 2.655 44.646 42.059 -0.114 0.000 1.350 186 L HN 0.132 nan 8.230 nan 0.000 0.411 187 F N 0.580 120.515 119.950 -0.025 0.000 2.540 187 F HA 0.524 5.051 4.527 0.000 0.000 0.317 187 F C 0.018 175.874 175.800 0.093 0.000 1.104 187 F CA -0.504 57.498 58.000 0.003 0.000 0.913 187 F CB 2.533 41.517 39.000 -0.026 0.000 1.170 187 F HN 0.217 nan 8.300 nan 0.000 0.450 188 T N 2.274 117.028 114.554 0.334 0.000 2.848 188 T HA 0.339 4.689 4.350 0.000 0.000 0.285 188 T C -1.930 172.966 174.700 0.327 0.000 0.995 188 T CA -0.642 61.635 62.100 0.296 0.000 0.970 188 T CB 1.128 70.175 68.868 0.299 0.000 0.976 188 T HN 0.429 nan 8.240 nan 0.000 0.441 189 Y N 2.163 122.553 120.300 0.151 0.000 2.391 189 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 189 Y C -1.298 174.670 175.900 0.113 0.000 0.965 189 Y CA -1.245 56.933 58.100 0.129 0.000 1.067 189 Y CB 1.730 40.248 38.460 0.096 0.000 1.199 189 Y HN 0.670 nan 8.280 nan 0.000 0.450 190 D N 3.889 123.932 120.400 -0.595 0.000 2.863 190 D HA 0.335 4.975 4.640 0.000 0.000 0.245 190 D C -1.493 174.436 176.300 -0.618 0.000 1.211 190 D CA -0.436 53.288 54.000 -0.459 0.000 0.888 190 D CB 1.429 42.157 40.800 -0.119 0.000 1.483 190 D HN 0.561 nan 8.370 nan 0.000 0.533 191 Q N 1.681 121.172 119.800 -0.516 0.000 2.259 191 Q HA 0.337 4.677 4.340 0.000 0.000 0.246 191 Q C -0.404 175.534 176.000 -0.103 0.000 0.920 191 Q CA -0.615 55.016 55.803 -0.288 0.000 0.895 191 Q CB 0.705 29.334 28.738 -0.181 0.000 1.220 191 Q HN 0.546 nan 8.270 nan 0.000 0.439 192 Y N -0.700 119.553 120.300 -0.078 0.000 2.330 192 Y HA 0.495 5.045 4.550 0.000 0.000 0.387 192 Y C 0.006 175.891 175.900 -0.025 0.000 1.365 192 Y CA -0.767 57.307 58.100 -0.043 0.000 1.828 192 Y CB 0.728 39.156 38.460 -0.054 0.000 1.696 192 Y HN 0.433 nan 8.280 nan 0.000 0.616 193 Q N -0.536 119.320 119.800 0.093 0.000 2.527 193 Q HA 0.586 4.927 4.340 0.000 0.000 0.280 193 Q C -1.369 174.720 176.000 0.148 0.000 0.977 193 Q CA 0.101 55.897 55.803 -0.012 0.000 0.837 193 Q CB 2.306 31.052 28.738 0.013 0.000 1.454 193 Q HN 1.049 nan 8.270 nan 0.000 0.387 197 V N 2.136 122.168 119.914 0.196 0.000 2.370 197 V HA 0.431 4.551 4.120 0.000 0.000 0.279 197 V C -0.128 176.040 176.094 0.123 0.000 1.029 197 V CA -0.360 62.044 62.300 0.174 0.000 0.870 197 V CB 1.436 33.291 31.823 0.054 0.000 0.984 197 V HN 0.586 nan 8.190 nan 0.000 0.451 198 D N 3.149 123.630 120.400 0.134 0.000 2.654 198 D HA 0.633 5.273 4.640 0.000 0.000 0.255 198 D C -0.784 175.587 176.300 0.118 0.000 1.101 198 D CA -0.637 53.426 54.000 0.105 0.000 1.116 198 D CB 1.895 42.750 40.800 0.091 0.000 1.348 198 D HN 0.431 nan 8.370 nan 0.000 0.609 199 Q N -0.134 119.738 119.800 0.120 0.000 2.304 199 Q HA 0.608 4.949 4.340 0.000 0.000 0.270 199 Q C -1.148 174.947 176.000 0.158 0.000 1.035 199 Q CA -0.610 55.292 55.803 0.166 0.000 0.781 199 Q CB 2.348 31.213 28.738 0.211 0.000 1.261 199 Q HN 0.460 nan 8.270 nan 0.000 0.444 200 A N 2.153 125.076 122.820 0.170 0.000 2.415 200 A HA 0.615 4.936 4.320 0.000 0.000 0.309 200 A C -0.440 177.261 177.584 0.195 0.000 1.356 200 A CA -0.191 51.941 52.037 0.159 0.000 0.998 200 A CB 0.122 19.224 19.000 0.170 0.000 1.145 200 A HN 0.574 nan 8.150 nan 0.000 0.545 201 S N 0.724 116.477 115.700 0.089 0.000 2.621 201 S HA 0.914 5.384 4.470 0.000 0.000 0.302 201 S C 0.258 174.649 174.600 -0.348 0.000 1.093 201 S CA -0.127 57.986 58.200 -0.146 0.000 1.017 201 S CB 1.965 65.150 63.200 -0.026 0.000 1.077 201 S HN 1.346 nan 8.310 nan 0.000 0.517 202 G N 0.486 108.730 108.800 -0.927 0.000 2.703 202 G HA2 0.604 4.564 3.960 0.000 0.000 0.294 202 G HA3 0.604 4.564 3.960 0.000 0.000 0.294 202 G C -1.482 172.911 174.900 -0.846 0.000 1.451 202 G CA -0.705 43.897 45.100 -0.830 0.000 0.869 202 G HN 0.931 nan 8.290 nan 0.000 0.516 203 S N -1.328 114.125 115.700 -0.413 0.000 2.536 203 S HA 0.852 5.322 4.470 0.000 0.000 0.271 203 S C -1.231 173.276 174.600 -0.154 0.000 1.134 203 S CA -0.836 57.158 58.200 -0.343 0.000 0.897 203 S CB 1.876 64.986 63.200 -0.149 0.000 1.094 203 S HN 1.875 nan 8.310 nan 0.000 0.473 204 V N 2.276 122.089 119.914 -0.168 0.000 3.242 204 V HA 0.595 4.715 4.120 0.000 0.000 0.298 204 V C -1.930 174.210 176.094 0.077 0.000 1.352 204 V CA -1.041 61.270 62.300 0.017 0.000 1.052 204 V CB 2.131 33.974 31.823 0.033 0.000 1.101 204 V HN 1.026 nan 8.190 nan 0.000 0.446 205 L N 4.626 125.938 121.223 0.149 0.000 2.307 205 L HA 0.665 5.005 4.340 0.000 0.000 0.284 205 L C -1.086 175.886 176.870 0.170 0.000 1.023 205 L CA -0.511 54.426 54.840 0.162 0.000 0.810 205 L CB 1.607 43.746 42.059 0.133 0.000 1.231 205 L HN 0.460 nan 8.230 nan 0.000 0.423 206 L N 3.119 124.481 121.223 0.231 0.000 2.438 206 L HA 0.402 4.742 4.340 0.000 0.000 0.270 206 L C -0.425 176.620 176.870 0.292 0.000 0.972 206 L CA -0.694 54.294 54.840 0.246 0.000 0.831 206 L CB 2.033 44.248 42.059 0.261 0.000 1.273 206 L HN 0.554 nan 8.230 nan 0.000 0.405 207 H N 4.999 124.184 119.070 0.193 0.000 2.646 207 H HA 0.455 5.011 4.556 0.000 0.000 0.325 207 H C -1.424 174.037 175.328 0.223 0.000 1.075 207 H CA -0.046 56.134 56.048 0.219 0.000 1.421 207 H CB 1.049 30.902 29.762 0.152 0.000 1.461 207 H HN 0.454 nan 8.280 nan 0.000 0.525 208 L N 4.136 125.230 121.223 -0.214 0.000 2.354 208 L HA 0.312 4.652 4.340 0.000 0.000 0.269 208 L C 0.114 176.895 176.870 -0.149 0.000 1.005 208 L CA -0.999 53.785 54.840 -0.094 0.000 0.819 208 L CB 2.130 44.138 42.059 -0.086 0.000 1.311 208 L HN 0.552 nan 8.230 nan 0.000 0.423 209 E N 1.115 121.300 120.200 -0.025 0.000 2.227 209 E HA 0.333 4.683 4.350 0.000 0.000 0.268 209 E C -0.693 175.881 176.600 -0.044 0.000 0.990 209 E CA -0.817 55.598 56.400 0.024 0.000 0.856 209 E CB 2.467 32.207 29.700 0.067 0.000 1.159 209 E HN 0.155 nan 8.360 nan 0.000 0.401 210 V N 1.486 121.391 119.914 -0.016 0.000 2.617 210 V HA 0.199 4.319 4.120 0.000 0.000 0.304 210 V C 1.483 177.480 176.094 -0.162 0.000 1.040 210 V CA 2.018 64.279 62.300 -0.066 0.000 1.149 210 V CB 0.320 32.155 31.823 0.019 0.000 0.914 210 V HN 1.023 nan 8.190 nan 0.000 0.487 211 G N 3.997 112.535 108.800 -0.437 0.000 2.279 211 G HA2 -0.182 3.778 3.960 0.000 0.000 0.223 211 G HA3 -0.182 3.778 3.960 0.000 0.000 0.223 211 G C -0.046 174.501 174.900 -0.589 0.000 1.015 211 G CA -0.034 44.738 45.100 -0.547 0.000 0.621 211 G HN 0.666 nan 8.290 nan 0.000 0.506 212 D N 1.893 122.058 120.400 -0.391 0.000 2.425 212 D HA 0.476 5.116 4.640 0.000 0.000 0.247 212 D C 0.642 176.764 176.300 -0.297 0.000 1.147 212 D CA 0.733 54.591 54.000 -0.237 0.000 0.879 212 D CB 0.802 41.527 40.800 -0.125 0.000 1.179 212 D HN 0.529 nan 8.370 nan 0.000 0.456 213 Q N 0.350 120.098 119.800 -0.086 0.000 2.377 213 Q HA 0.639 4.979 4.340 0.000 0.000 0.271 213 Q C -0.923 175.246 176.000 0.282 0.000 1.077 213 Q CA -1.073 54.774 55.803 0.073 0.000 0.820 213 Q CB 2.978 31.819 28.738 0.172 0.000 1.347 213 Q HN 0.370 nan 8.270 nan 0.000 0.444 214 V N 0.466 120.613 119.914 0.389 0.000 2.841 214 V HA 0.926 5.046 4.120 0.000 0.000 0.310 214 V C -2.036 174.398 176.094 0.567 0.000 1.090 214 V CA -0.343 62.086 62.300 0.215 0.000 0.930 214 V CB 1.336 32.997 31.823 -0.270 0.000 1.014 214 V HN 0.939 nan 8.190 nan 0.000 0.425 215 W N 3.585 124.958 121.300 0.121 0.000 2.923 215 W HA 0.834 5.494 4.660 0.000 0.000 0.373 215 W C -2.493 173.887 176.519 -0.231 0.000 1.205 215 W CA -1.275 56.097 57.345 0.045 0.000 1.180 215 W CB 0.969 30.469 29.460 0.066 0.000 1.477 215 W HN 0.681 nan 8.180 nan 0.000 0.581 216 L N 1.571 122.699 121.223 -0.159 0.000 2.333 216 L HA 0.615 4.955 4.340 0.000 0.000 0.269 216 L C -0.215 176.684 176.870 0.048 0.000 1.010 216 L CA -1.045 53.638 54.840 -0.262 0.000 0.818 216 L CB 2.005 43.794 42.059 -0.449 0.000 1.306 216 L HN 0.599 nan 8.230 nan 0.000 0.430 217 Q N 0.738 120.557 119.800 0.033 0.000 2.416 217 Q HA 0.511 4.851 4.340 0.000 0.000 0.281 217 Q C -1.569 174.493 176.000 0.102 0.000 1.067 217 Q CA -0.663 55.187 55.803 0.078 0.000 0.809 217 Q CB 3.624 32.392 28.738 0.051 0.000 1.418 217 Q HN 0.385 nan 8.270 nan 0.000 0.411 218 V N 2.415 122.390 119.914 0.103 0.000 2.350 218 V HA 0.366 4.487 4.120 0.000 0.000 0.285 218 V C -0.994 175.218 176.094 0.197 0.000 1.014 218 V CA -0.314 62.068 62.300 0.137 0.000 0.831 218 V CB 0.513 32.385 31.823 0.082 0.000 1.000 218 V HN 0.761 nan 8.190 nan 0.000 0.433 229 A N 2.884 125.695 122.820 -0.015 0.000 2.354 229 A HA 0.587 4.907 4.320 0.000 0.000 0.281 229 A C -0.381 177.203 177.584 0.000 0.000 1.174 229 A CA 0.268 52.302 52.037 -0.005 0.000 0.828 229 A CB 0.371 19.374 19.000 0.005 0.000 1.099 229 A HN 0.965 nan 8.150 nan 0.000 0.516 230 D N 1.406 121.810 120.400 0.005 0.000 2.326 230 D HA 0.271 4.911 4.640 0.000 0.000 0.251 230 D C 0.122 176.452 176.300 0.049 0.000 1.023 230 D CA -0.011 54.001 54.000 0.019 0.000 0.966 230 D CB 0.515 41.322 40.800 0.011 0.000 1.156 230 D HN 0.561 nan 8.370 nan 0.000 0.494 231 N N 0.994 119.737 118.700 0.071 0.000 2.725 231 N HA -0.151 4.589 4.740 0.000 0.000 0.251 231 N C 0.743 176.312 175.510 0.098 0.000 1.031 231 N CA 0.874 53.989 53.050 0.108 0.000 0.720 231 N CB -1.316 37.304 38.487 0.223 0.000 0.930 231 N HN 0.323 nan 8.380 nan 0.000 0.543 232 V N -2.633 117.323 119.914 0.070 0.000 3.578 232 V HA 0.047 4.168 4.120 0.000 0.000 0.290 232 V C 1.027 177.174 176.094 0.087 0.000 1.376 232 V CA 0.300 62.647 62.300 0.077 0.000 1.083 232 V CB -0.294 31.554 31.823 0.041 0.000 0.911 232 V HN 0.427 nan 8.190 nan 0.000 0.433 233 N N 1.008 119.751 118.700 0.071 0.000 2.395 233 N HA 0.080 4.821 4.740 0.000 0.000 0.246 233 N C 0.179 175.758 175.510 0.115 0.000 1.246 233 N CA 0.557 53.655 53.050 0.080 0.000 0.879 233 N CB 0.051 38.571 38.487 0.054 0.000 1.098 233 N HN 0.227 nan 8.380 nan 0.000 0.444 234 D N -1.944 118.548 120.400 0.152 0.000 2.748 234 D HA -0.169 4.471 4.640 0.000 0.000 0.189 234 D C -0.818 175.632 176.300 0.250 0.000 0.982 234 D CA 0.947 55.057 54.000 0.184 0.000 1.017 234 D CB -1.453 39.421 40.800 0.124 0.000 1.076 234 D HN 0.557 nan 8.370 nan 0.000 0.446 235 S N 0.561 116.430 115.700 0.282 0.000 2.560 235 S HA 0.413 4.883 4.470 0.000 0.000 0.284 235 S C 0.726 175.637 174.600 0.520 0.000 1.327 235 S CA 0.573 59.002 58.200 0.381 0.000 1.055 235 S CB 1.412 64.836 63.200 0.373 0.000 0.868 235 S HN 0.395 nan 8.310 nan 0.000 0.506 236 T N 0.216 115.063 114.554 0.489 0.000 2.907 236 T HA 0.738 5.089 4.350 0.000 0.000 0.292 236 T C -1.200 173.665 174.700 0.274 0.000 1.043 236 T CA -0.740 61.601 62.100 0.402 0.000 1.003 236 T CB 1.299 70.406 68.868 0.398 0.000 1.084 236 T HN 0.334 nan 8.240 nan 0.000 0.483 237 F N 1.455 121.256 119.950 -0.249 0.000 2.562 237 F HA 0.688 5.215 4.527 0.000 0.000 0.319 237 F C -1.024 174.722 175.800 -0.090 0.000 1.154 237 F CA -0.765 57.088 58.000 -0.244 0.000 0.931 237 F CB 1.823 40.333 39.000 -0.817 0.000 1.198 237 F HN 0.847 nan 8.300 nan 0.000 0.444 238 T N 3.799 118.240 114.554 -0.187 0.000 2.900 238 T HA 0.852 5.202 4.350 0.000 0.000 0.295 238 T C -0.592 173.557 174.700 -0.918 0.000 1.044 238 T CA -0.784 60.946 62.100 -0.617 0.000 0.995 238 T CB 1.859 70.595 68.868 -0.219 0.000 1.072 238 T HN 0.933 nan 8.240 nan 0.000 0.473 239 G N 1.732 109.646 108.800 -1.477 0.000 2.742 239 G HA2 0.716 4.676 3.960 0.000 0.000 0.296 239 G HA3 0.716 4.676 3.960 0.000 0.000 0.296 239 G C -1.817 172.560 174.900 -0.872 0.000 1.436 239 G CA -0.820 43.488 45.100 -1.320 0.000 0.928 239 G HN 0.693 nan 8.290 nan 0.000 0.520 240 F N 0.077 119.631 119.950 -0.661 0.000 2.641 240 F HA 0.706 5.233 4.527 0.000 0.000 0.308 240 F C -1.256 174.309 175.800 -0.392 0.000 1.105 240 F CA -1.801 55.986 58.000 -0.355 0.000 0.964 240 F CB 1.596 40.423 39.000 -0.288 0.000 1.294 240 F HN 0.503 nan 8.300 nan 0.000 0.442 241 L N 4.398 125.536 121.223 -0.142 0.000 2.456 241 L HA 0.275 4.615 4.340 0.000 0.000 0.277 241 L C -0.000 176.745 176.870 -0.208 0.000 1.124 241 L CA 0.172 54.627 54.840 -0.641 0.000 0.880 241 L CB 0.458 42.338 42.059 -0.299 0.000 1.192 241 L HN 0.985 nan 8.230 nan 0.000 0.463 242 L N 4.833 125.860 121.223 -0.328 0.000 2.116 242 L HA 0.122 4.462 4.340 0.000 0.000 0.200 242 L C -0.314 176.378 176.870 -0.296 0.000 1.084 242 L CA 0.510 55.173 54.840 -0.295 0.000 0.766 242 L CB 0.168 41.892 42.059 -0.559 0.000 0.930 242 L HN 0.511 nan 8.230 nan 0.000 0.453 243 Y N 0.654 120.908 120.300 -0.077 0.000 2.331 243 Y HA 0.289 4.840 4.550 0.000 0.000 0.334 243 Y C 0.171 176.044 175.900 -0.045 0.000 0.960 243 Y CA -1.709 56.350 58.100 -0.068 0.000 1.130 243 Y CB 0.422 38.847 38.460 -0.059 0.000 1.164 243 Y HN 0.185 nan 8.280 nan 0.000 0.458 244 H N 0.435 119.590 119.070 0.142 0.000 2.629 244 H HA 0.276 4.832 4.556 0.000 0.000 0.357 244 H C -0.899 174.517 175.328 0.147 0.000 1.121 244 H CA -0.621 55.493 56.048 0.110 0.000 1.406 244 H CB 1.062 30.882 29.762 0.098 0.000 1.456 244 H HN 0.471 nan 8.280 nan 0.000 0.579 245 D N 1.615 122.184 120.400 0.281 0.000 2.399 245 D HA 0.303 4.943 4.640 0.000 0.000 0.241 245 D C 0.660 177.100 176.300 0.234 0.000 1.133 245 D CA 0.687 54.825 54.000 0.229 0.000 0.890 245 D CB 1.099 42.068 40.800 0.281 0.000 1.201 245 D HN 0.889 nan 8.370 nan 0.000 0.432 246 T N 0.000 114.628 114.554 0.123 0.000 3.816 246 T HA 0.000 4.350 4.350 0.000 0.000 0.228 246 T CA 0.000 62.176 62.100 0.126 0.000 1.349 246 T CB 0.000 68.884 68.868 0.026 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658