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 1c3h_1_F DATA FIRST_RESID 111 DATA SEQUENCE AYMYRSAFSV GLETRVTVPN VPIRFTKIFY NQQNHYDGST GKFYCNIPGL DATA SEQUENCE YYFSYHITVY MKDVKVSLFK KDKAVLFTYD QYQEKNVDQA SGSVLLHLEV DATA SEQUENCE GDQVWLQVYG DGDHNGLYAD NVNDSTFTGF LLYHDTN 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 111 A HA 0.000 nan 4.320 nan 0.000 0.244 111 A C 0.000 177.623 177.584 0.065 0.000 1.274 111 A CA 0.000 52.079 52.037 0.069 0.000 0.836 111 A CB 0.000 19.047 19.000 0.078 0.000 0.831 112 Y N 2.579 122.860 120.300 -0.031 0.000 2.526 112 Y HA 0.455 5.006 4.550 0.001 0.000 0.330 112 Y C 0.360 176.192 175.900 -0.114 0.000 1.156 112 Y CA 0.487 58.519 58.100 -0.114 0.000 1.419 112 Y CB 0.453 38.787 38.460 -0.209 0.000 1.250 112 Y HN 0.564 nan 8.280 nan 0.000 0.540 113 M N 7.241 126.391 119.600 -0.750 0.000 2.205 113 M HA 0.155 4.636 4.480 0.001 0.000 0.344 113 M C -1.483 174.433 176.300 -0.640 0.000 1.085 113 M CA -0.544 54.493 55.300 -0.438 0.000 1.001 113 M CB 0.855 33.288 32.600 -0.278 0.000 1.626 113 M HN 0.604 nan 8.290 nan 0.000 0.442 114 Y N 3.498 123.683 120.300 -0.192 0.000 2.504 114 Y HA 0.298 4.849 4.550 0.001 0.000 0.351 114 Y C 0.394 176.301 175.900 0.011 0.000 0.988 114 Y CA 0.028 58.103 58.100 -0.041 0.000 1.239 114 Y CB 0.272 38.709 38.460 -0.038 0.000 1.128 114 Y HN 0.410 nan 8.280 nan 0.000 0.525 115 R N 1.924 122.490 120.500 0.111 0.000 2.445 115 R HA 0.652 4.993 4.340 0.001 0.000 0.308 115 R C -0.724 175.752 176.300 0.293 0.000 0.961 115 R CA -0.839 55.350 56.100 0.149 0.000 0.862 115 R CB 1.939 32.281 30.300 0.070 0.000 1.144 115 R HN 0.473 nan 8.270 nan 0.000 0.447 116 S N 1.457 117.373 115.700 0.359 0.000 2.461 116 S HA 0.639 5.109 4.470 0.001 0.000 0.245 116 S C -1.730 173.192 174.600 0.537 0.000 1.039 116 S CA -0.385 58.179 58.200 0.607 0.000 1.077 116 S CB 1.006 64.715 63.200 0.848 0.000 1.171 116 S HN 0.797 nan 8.310 nan 0.000 0.433 117 A N 3.271 126.408 122.820 0.527 0.000 2.610 117 A HA 0.954 5.274 4.320 0.001 0.000 0.291 117 A C -1.564 176.352 177.584 0.554 0.000 1.086 117 A CA -0.748 51.511 52.037 0.371 0.000 0.677 117 A CB 1.091 20.169 19.000 0.129 0.000 1.278 117 A HN 1.704 nan 8.150 nan 0.000 0.414 118 F N -1.246 118.858 119.950 0.255 0.000 2.678 118 F HA 0.843 5.371 4.527 0.001 0.000 0.308 118 F C -0.674 175.166 175.800 0.066 0.000 1.118 118 F CA -0.643 57.507 58.000 0.250 0.000 0.959 118 F CB 1.525 40.647 39.000 0.204 0.000 1.305 118 F HN 0.701 nan 8.300 nan 0.000 0.443 119 S N 2.554 118.380 115.700 0.210 0.000 2.775 119 S HA 0.722 5.193 4.470 0.001 0.000 0.277 119 S C -1.365 173.446 174.600 0.352 0.000 1.156 119 S CA -0.322 57.942 58.200 0.106 0.000 1.081 119 S CB 0.805 64.072 63.200 0.111 0.000 1.054 119 S HN 1.506 nan 8.310 nan 0.000 0.482 120 V N 2.019 122.079 119.914 0.243 0.000 3.001 120 V HA 1.092 5.213 4.120 0.001 0.000 0.314 120 V C 0.289 176.577 176.094 0.324 0.000 1.099 120 V CA -0.514 61.920 62.300 0.224 0.000 0.989 120 V CB 1.460 33.254 31.823 -0.049 0.000 1.040 120 V HN 0.863 nan 8.190 nan 0.000 0.434 121 G N 1.258 110.279 108.800 0.369 0.000 2.574 121 G HA2 0.628 4.589 3.960 0.001 0.000 0.299 121 G HA3 0.628 4.589 3.960 0.001 0.000 0.299 121 G C -1.639 173.563 174.900 0.503 0.000 1.298 121 G CA -1.049 44.355 45.100 0.506 0.000 0.952 121 G HN 0.946 nan 8.290 nan 0.000 0.477 122 L N 0.439 121.970 121.223 0.514 0.000 2.319 122 L HA 0.423 4.764 4.340 0.001 0.000 0.280 122 L C 1.063 177.985 176.870 0.086 0.000 1.099 122 L CA 0.295 55.270 54.840 0.226 0.000 0.828 122 L CB 0.938 43.066 42.059 0.115 0.000 1.150 122 L HN 0.806 nan 8.230 nan 0.000 0.442 123 E N 1.183 121.399 120.200 0.027 0.000 2.206 123 E HA 0.025 4.376 4.350 0.001 0.000 0.195 123 E C 0.603 177.173 176.600 -0.051 0.000 0.935 123 E CA 0.875 57.267 56.400 -0.012 0.000 0.875 123 E CB 0.303 30.002 29.700 -0.003 0.000 0.841 123 E HN 0.883 nan 8.360 nan 0.000 0.477 124 T N -0.814 113.709 114.554 -0.053 0.000 3.057 124 T HA 0.456 4.807 4.350 0.001 0.000 0.312 124 T C 0.152 174.805 174.700 -0.078 0.000 1.227 124 T CA -0.712 61.352 62.100 -0.059 0.000 0.929 124 T CB 0.609 69.450 68.868 -0.047 0.000 1.986 124 T HN -0.224 nan 8.240 nan 0.000 0.579 125 R N -0.416 120.053 120.500 -0.053 0.000 2.670 125 R HA 0.690 5.030 4.340 0.001 0.000 0.289 125 R C -1.197 175.081 176.300 -0.037 0.000 0.965 125 R CA -0.738 55.344 56.100 -0.030 0.000 0.899 125 R CB 1.932 32.246 30.300 0.023 0.000 1.173 125 R HN 0.538 nan 8.270 nan 0.000 0.456 126 V N 2.333 122.225 119.914 -0.036 0.000 2.465 126 V HA 0.354 4.475 4.120 0.001 0.000 0.279 126 V C 0.262 176.349 176.094 -0.012 0.000 1.045 126 V CA -0.048 62.222 62.300 -0.050 0.000 0.938 126 V CB 1.538 33.315 31.823 -0.077 0.000 0.986 126 V HN 0.954 nan 8.190 nan 0.000 0.467 127 T N 2.096 116.641 114.554 -0.015 0.000 3.092 127 T HA 0.119 4.469 4.350 0.001 0.000 0.273 127 T C 0.089 174.795 174.700 0.010 0.000 0.898 127 T CA 0.031 62.137 62.100 0.009 0.000 0.868 127 T CB 0.650 69.522 68.868 0.007 0.000 1.228 127 T HN 0.301 nan 8.240 nan 0.000 0.555 128 V N 4.564 124.468 119.914 -0.018 0.000 2.320 128 V HA 0.348 4.468 4.120 0.001 0.000 0.265 128 V C -2.387 173.686 176.094 -0.035 0.000 1.048 128 V CA -1.941 60.344 62.300 -0.024 0.000 0.865 128 V CB 0.537 32.332 31.823 -0.047 0.000 1.043 128 V HN 0.139 nan 8.190 nan 0.000 0.474 129 P HA 0.236 nan 4.420 nan 0.000 0.273 129 P C 0.435 177.701 177.300 -0.056 0.000 1.250 129 P CA -0.329 62.752 63.100 -0.031 0.000 0.793 129 P CB 0.273 31.952 31.700 -0.034 0.000 1.011 130 N N -2.188 116.478 118.700 -0.055 0.000 2.696 130 N HA -0.129 4.611 4.740 0.001 0.000 0.249 130 N C -0.537 174.897 175.510 -0.127 0.000 1.090 130 N CA 1.162 54.165 53.050 -0.078 0.000 0.716 130 N CB -1.601 36.840 38.487 -0.078 0.000 1.020 130 N HN 0.328 nan 8.380 nan 0.000 0.548 131 V N -3.909 115.920 119.914 -0.142 0.000 2.888 131 V HA 0.631 4.752 4.120 0.001 0.000 0.309 131 V C -2.499 173.454 176.094 -0.235 0.000 1.114 131 V CA -2.111 60.060 62.300 -0.214 0.000 0.940 131 V CB 2.763 34.480 31.823 -0.177 0.000 1.021 131 V HN -0.174 nan 8.190 nan 0.000 0.426 132 P HA 0.139 nan 4.420 nan 0.000 0.258 132 P C 0.043 177.242 177.300 -0.169 0.000 1.172 132 P CA 0.474 63.365 63.100 -0.348 0.000 0.762 132 P CB 0.372 31.595 31.700 -0.795 0.000 0.764 133 I N 4.832 125.349 120.570 -0.090 0.000 2.618 133 I HA 0.030 4.200 4.170 0.001 0.000 0.284 133 I C 1.395 177.404 176.117 -0.179 0.000 1.146 133 I CA -0.075 61.088 61.300 -0.228 0.000 1.425 133 I CB 0.219 37.965 38.000 -0.424 0.000 1.383 133 I HN 0.083 nan 8.210 nan 0.000 0.562 134 R N 7.112 127.501 120.500 -0.185 0.000 2.565 134 R HA 0.319 4.660 4.340 0.001 0.000 0.286 134 R C -1.035 175.275 176.300 0.017 0.000 1.256 134 R CA -0.433 55.667 56.100 0.001 0.000 1.238 134 R CB -0.642 29.647 30.300 -0.018 0.000 1.153 134 R HN 0.304 nan 8.270 nan 0.000 0.553 135 F N 1.151 121.278 119.950 0.295 0.000 2.484 135 F HA 0.083 4.611 4.527 0.001 0.000 0.360 135 F C 1.863 177.815 175.800 0.253 0.000 1.101 135 F CA 0.269 58.412 58.000 0.239 0.000 1.251 135 F CB 0.939 40.086 39.000 0.246 0.000 1.132 135 F HN 0.412 nan 8.300 nan 0.000 0.570 136 T N -1.896 112.830 114.554 0.287 0.000 3.016 136 T HA 0.134 4.484 4.350 0.001 0.000 0.271 136 T C 0.313 175.078 174.700 0.109 0.000 0.968 136 T CA -0.540 61.680 62.100 0.199 0.000 0.891 136 T CB -0.078 68.855 68.868 0.108 0.000 1.149 136 T HN 0.406 nan 8.240 nan 0.000 0.524 137 K N 1.667 122.108 120.400 0.069 0.000 2.316 137 K HA 0.435 4.755 4.320 0.001 0.000 0.289 137 K C -1.181 175.302 176.600 -0.195 0.000 1.070 137 K CA -0.687 55.531 56.287 -0.116 0.000 0.928 137 K CB 0.131 32.522 32.500 -0.183 0.000 1.039 137 K HN 0.090 nan 8.250 nan 0.000 0.480 138 I N 6.363 126.823 120.570 -0.183 0.000 2.306 138 I HA 0.138 4.308 4.170 0.001 0.000 0.288 138 I C 0.119 176.141 176.117 -0.159 0.000 1.036 138 I CA -0.157 61.090 61.300 -0.088 0.000 1.221 138 I CB 0.669 38.687 38.000 0.031 0.000 1.385 138 I HN 0.670 nan 8.210 nan 0.000 0.472 139 F N 5.150 125.170 119.950 0.118 0.000 2.335 139 F HA 0.117 4.645 4.527 0.001 0.000 0.296 139 F C 0.425 176.341 175.800 0.192 0.000 1.091 139 F CA 0.373 58.443 58.000 0.116 0.000 1.399 139 F CB 0.054 39.105 39.000 0.086 0.000 1.067 139 F HN 0.329 nan 8.300 nan 0.000 0.520 140 Y N -0.217 120.212 120.300 0.215 0.000 2.474 140 Y HA 0.357 4.907 4.550 0.001 0.000 0.326 140 Y C -1.069 174.939 175.900 0.180 0.000 1.160 140 Y CA -1.503 56.685 58.100 0.148 0.000 1.056 140 Y CB 1.108 39.630 38.460 0.104 0.000 1.330 140 Y HN -0.096 nan 8.280 nan 0.000 0.447 141 N N 3.729 122.216 118.700 -0.354 0.000 2.600 141 N HA 0.012 4.753 4.740 0.001 0.000 0.246 141 N C 0.161 175.486 175.510 -0.308 0.000 1.454 141 N CA 0.119 53.116 53.050 -0.088 0.000 1.120 141 N CB 0.291 38.873 38.487 0.159 0.000 1.478 141 N HN 0.825 nan 8.380 nan 0.000 0.541 142 Q N 0.001 119.316 119.800 -0.809 0.000 2.197 142 Q HA -0.090 4.251 4.340 0.001 0.000 0.207 142 Q C 0.815 176.681 176.000 -0.222 0.000 0.984 142 Q CA 2.001 57.504 55.803 -0.501 0.000 0.869 142 Q CB 0.269 28.681 28.738 -0.542 0.000 0.906 142 Q HN 0.423 nan 8.270 nan 0.000 0.426 143 Q N -0.297 119.386 119.800 -0.196 0.000 2.360 143 Q HA 0.163 4.504 4.340 0.001 0.000 0.202 143 Q C -0.236 175.606 176.000 -0.265 0.000 0.915 143 Q CA 0.247 55.859 55.803 -0.318 0.000 0.943 143 Q CB 0.558 28.863 28.738 -0.721 0.000 1.064 143 Q HN 0.322 nan 8.270 nan 0.000 0.511 144 N N -0.135 118.523 118.700 -0.070 0.000 2.741 144 N HA -0.224 4.516 4.740 0.001 0.000 0.251 144 N C -0.080 175.549 175.510 0.198 0.000 1.112 144 N CA 0.796 53.882 53.050 0.061 0.000 0.750 144 N CB -1.053 37.453 38.487 0.031 0.000 1.119 144 N HN 0.422 nan 8.380 nan 0.000 0.561 145 H N -1.178 118.040 119.070 0.246 0.000 2.495 145 H HA 0.027 4.584 4.556 0.001 0.000 0.287 145 H C 0.473 175.949 175.328 0.246 0.000 1.033 145 H CA 0.625 56.811 56.048 0.230 0.000 1.307 145 H CB -0.041 29.938 29.762 0.361 0.000 1.401 145 H HN 0.504 nan 8.280 nan 0.000 0.555 146 Y N 1.394 121.876 120.300 0.303 0.000 2.323 146 Y HA 0.308 4.859 4.550 0.001 0.000 0.331 146 Y C -0.520 175.466 175.900 0.144 0.000 1.092 146 Y CA -1.238 56.917 58.100 0.093 0.000 1.150 146 Y CB 0.946 39.292 38.460 -0.190 0.000 1.200 146 Y HN -0.123 nan 8.280 nan 0.000 0.472 147 D N 3.937 123.950 120.400 -0.646 0.000 2.414 147 D HA 0.233 4.873 4.640 0.001 0.000 0.232 147 D C 0.872 176.786 176.300 -0.645 0.000 1.070 147 D CA 0.017 53.783 54.000 -0.390 0.000 0.839 147 D CB 1.561 42.334 40.800 -0.044 0.000 1.079 147 D HN 0.975 nan 8.370 nan 0.000 0.521 148 G N 2.092 110.721 108.800 -0.284 0.000 2.471 148 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 148 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 148 G C 1.422 176.302 174.900 -0.032 0.000 1.125 148 G CA 1.063 46.153 45.100 -0.016 0.000 0.775 148 G HN 0.521 nan 8.290 nan 0.000 0.548 149 S N 0.355 116.012 115.700 -0.072 0.000 2.414 149 S HA -0.090 4.381 4.470 0.001 0.000 0.227 149 S C 2.179 176.731 174.600 -0.079 0.000 1.022 149 S CA 1.868 60.034 58.200 -0.057 0.000 0.958 149 S CB -0.393 62.775 63.200 -0.054 0.000 0.797 149 S HN 0.451 nan 8.310 nan 0.000 0.493 150 T N -3.834 110.654 114.554 -0.109 0.000 2.985 150 T HA 0.497 4.848 4.350 0.001 0.000 0.254 150 T C 1.568 176.174 174.700 -0.158 0.000 1.021 150 T CA 0.699 62.722 62.100 -0.128 0.000 0.957 150 T CB -0.115 68.705 68.868 -0.079 0.000 1.047 150 T HN 1.238 nan 8.240 nan 0.000 0.511 151 G N 1.706 110.411 108.800 -0.157 0.000 2.153 151 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 151 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 151 G C -0.151 174.806 174.900 0.095 0.000 0.994 151 G CA 0.376 45.498 45.100 0.037 0.000 0.698 151 G HN 0.690 nan 8.290 nan 0.000 0.521 152 K N -0.822 119.459 120.400 -0.199 0.000 2.203 152 K HA 0.645 4.966 4.320 0.001 0.000 0.251 152 K C -0.830 175.591 176.600 -0.299 0.000 0.944 152 K CA -1.037 55.165 56.287 -0.141 0.000 0.829 152 K CB 1.769 34.031 32.500 -0.397 0.000 1.125 152 K HN 0.115 nan 8.250 nan 0.000 0.430 153 F N 2.321 122.147 119.950 -0.207 0.000 2.420 153 F HA 0.351 4.879 4.527 0.001 0.000 0.342 153 F C -1.262 174.353 175.800 -0.310 0.000 1.113 153 F CA -0.619 57.285 58.000 -0.161 0.000 1.059 153 F CB 0.565 39.578 39.000 0.020 0.000 1.128 153 F HN 0.358 nan 8.300 nan 0.000 0.475 154 Y N 5.705 125.441 120.300 -0.939 0.000 2.334 154 Y HA 0.328 4.878 4.550 0.001 0.000 0.336 154 Y C 0.177 175.432 175.900 -1.075 0.000 0.960 154 Y CA -0.875 56.786 58.100 -0.732 0.000 1.164 154 Y CB 1.103 39.343 38.460 -0.367 0.000 1.155 154 Y HN 0.800 nan 8.280 nan 0.000 0.478 155 C N 4.970 123.911 119.300 -0.599 0.000 2.629 155 C HA 0.151 4.611 4.460 0.001 0.000 0.410 155 C C 0.995 175.871 174.990 -0.191 0.000 1.339 155 C CA 0.065 58.876 59.018 -0.346 0.000 1.810 155 C CB -0.802 26.867 27.740 -0.117 0.000 2.549 155 C HN 0.976 nan 8.230 nan 0.000 0.589 156 N N 3.622 122.213 118.700 -0.181 0.000 2.181 156 N HA 0.264 5.004 4.740 0.001 0.000 0.207 156 N C -0.690 174.881 175.510 0.102 0.000 1.182 156 N CA 0.315 53.300 53.050 -0.108 0.000 0.893 156 N CB 0.462 38.755 38.487 -0.323 0.000 1.032 156 N HN 0.659 nan 8.380 nan 0.000 0.513 157 I N 2.666 123.379 120.570 0.239 0.000 2.500 157 I HA 0.292 4.462 4.170 0.001 0.000 0.286 157 I C -2.519 173.813 176.117 0.358 0.000 1.063 157 I CA -1.992 59.507 61.300 0.331 0.000 1.062 157 I CB 2.688 40.949 38.000 0.434 0.000 1.223 157 I HN -0.266 nan 8.210 nan 0.000 0.435 158 P HA 0.346 nan 4.420 nan 0.000 0.268 158 P C 0.040 177.433 177.300 0.156 0.000 1.205 158 P CA 0.515 63.733 63.100 0.197 0.000 0.771 158 P CB 1.518 33.328 31.700 0.183 0.000 0.858 159 G N 1.191 109.962 108.800 -0.047 0.000 2.345 159 G HA2 0.259 4.219 3.960 0.001 0.000 0.285 159 G HA3 0.259 4.219 3.960 0.001 0.000 0.285 159 G C -2.201 172.591 174.900 -0.181 0.000 1.297 159 G CA -0.746 44.294 45.100 -0.100 0.000 0.875 159 G HN 0.611 nan 8.290 nan 0.000 0.506 160 L N 0.467 121.640 121.223 -0.084 0.000 2.275 160 L HA 0.830 5.170 4.340 0.001 0.000 0.288 160 L C -1.208 175.498 176.870 -0.272 0.000 1.046 160 L CA -1.013 53.808 54.840 -0.032 0.000 0.805 160 L CB 0.526 42.600 42.059 0.024 0.000 1.193 160 L HN 0.505 nan 8.230 nan 0.000 0.426 161 Y N 4.164 124.384 120.300 -0.134 0.000 2.468 161 Y HA 0.432 4.983 4.550 0.001 0.000 0.342 161 Y C -0.938 174.679 175.900 -0.471 0.000 1.021 161 Y CA -0.347 57.538 58.100 -0.358 0.000 1.079 161 Y CB 1.616 39.846 38.460 -0.384 0.000 1.226 161 Y HN 0.516 nan 8.280 nan 0.000 0.460 162 Y N 2.980 122.718 120.300 -0.937 0.000 2.352 162 Y HA 0.631 5.181 4.550 0.001 0.000 0.339 162 Y C -1.859 173.349 175.900 -1.153 0.000 0.992 162 Y CA -1.970 55.563 58.100 -0.945 0.000 1.100 162 Y CB 0.595 38.287 38.460 -1.279 0.000 1.192 162 Y HN 0.470 nan 8.280 nan 0.000 0.458 163 F N 3.321 122.726 119.950 -0.909 0.000 2.551 163 F HA 0.613 5.140 4.527 0.001 0.000 0.316 163 F C -0.110 175.191 175.800 -0.832 0.000 1.089 163 F CA -0.674 56.917 58.000 -0.681 0.000 0.915 163 F CB 2.284 41.147 39.000 -0.228 0.000 1.186 163 F HN 0.405 nan 8.300 nan 0.000 0.456 164 S N 2.637 118.110 115.700 -0.378 0.000 2.546 164 S HA 0.806 5.276 4.470 0.001 0.000 0.274 164 S C -1.900 172.689 174.600 -0.019 0.000 1.121 164 S CA -0.505 57.477 58.200 -0.363 0.000 0.887 164 S CB 1.092 64.108 63.200 -0.307 0.000 1.094 164 S HN 0.571 nan 8.310 nan 0.000 0.474 165 Y N 0.628 120.833 120.300 -0.158 0.000 2.544 165 Y HA 0.725 5.275 4.550 0.001 0.000 0.342 165 Y C -1.014 174.640 175.900 -0.410 0.000 1.062 165 Y CA -1.039 57.016 58.100 -0.075 0.000 1.023 165 Y CB 0.964 39.449 38.460 0.041 0.000 1.308 165 Y HN 0.644 nan 8.280 nan 0.000 0.457 166 H N 3.666 122.907 119.070 0.286 0.000 2.759 166 H HA 0.651 5.207 4.556 0.001 0.000 0.354 166 H C -1.350 174.127 175.328 0.248 0.000 1.074 166 H CA -0.787 55.384 56.048 0.205 0.000 1.226 166 H CB 2.761 32.585 29.762 0.103 0.000 1.648 166 H HN 0.738 nan 8.280 nan 0.000 0.529 167 I N 2.189 122.944 120.570 0.308 0.000 2.499 167 I HA 0.106 4.276 4.170 0.001 0.000 0.288 167 I C 0.055 176.308 176.117 0.226 0.000 1.048 167 I CA -0.549 60.911 61.300 0.267 0.000 1.062 167 I CB 2.326 40.469 38.000 0.238 0.000 1.238 167 I HN 0.405 nan 8.210 nan 0.000 0.426 168 T N 5.693 120.382 114.554 0.225 0.000 2.761 168 T HA 0.269 4.620 4.350 0.001 0.000 0.296 168 T C 0.034 174.864 174.700 0.217 0.000 0.934 168 T CA -0.412 61.817 62.100 0.214 0.000 1.091 168 T CB 0.733 69.747 68.868 0.243 0.000 0.896 168 T HN 0.413 nan 8.240 nan 0.000 0.515 169 V N 3.132 123.157 119.914 0.185 0.000 2.407 169 V HA 0.766 4.887 4.120 0.001 0.000 0.278 169 V C -1.014 175.136 176.094 0.093 0.000 1.037 169 V CA -0.810 61.581 62.300 0.152 0.000 0.900 169 V CB 0.670 32.587 31.823 0.156 0.000 0.983 169 V HN 0.747 nan 8.190 nan 0.000 0.459 170 Y N 6.217 126.343 120.300 -0.289 0.000 2.544 170 Y HA 0.626 5.177 4.550 0.001 0.000 0.342 170 Y C 0.273 175.674 175.900 -0.831 0.000 1.062 170 Y CA -1.009 56.641 58.100 -0.750 0.000 1.023 170 Y CB 2.063 40.207 38.460 -0.526 0.000 1.308 170 Y HN 0.781 nan 8.280 nan 0.000 0.457 171 M N 0.739 119.188 119.600 -1.917 0.000 6.638 171 M HA -0.321 4.160 4.480 0.001 0.000 0.135 171 M C -0.541 175.533 176.300 -0.376 0.000 0.536 171 M CA 1.830 56.507 55.300 -1.038 0.000 1.191 171 M CB -1.778 30.378 32.600 -0.740 0.000 0.951 171 M HN 0.687 nan 8.290 nan 0.000 0.253 172 K N 0.899 121.154 120.400 -0.242 0.000 2.238 172 K HA 0.427 4.748 4.320 0.001 0.000 0.239 172 K C -0.521 176.117 176.600 0.062 0.000 0.987 172 K CA -0.966 55.321 56.287 -0.001 0.000 0.857 172 K CB 1.012 33.523 32.500 0.019 0.000 1.154 172 K HN 0.149 nan 8.250 nan 0.000 0.439 173 D N 0.613 121.088 120.400 0.126 0.000 2.370 173 D HA 0.038 4.678 4.640 0.001 0.000 0.235 173 D C -0.647 175.725 176.300 0.119 0.000 1.228 173 D CA 0.285 54.355 54.000 0.118 0.000 0.884 173 D CB 0.603 41.501 40.800 0.162 0.000 1.201 173 D HN -0.046 nan 8.370 nan 0.000 0.456 174 V N 1.245 121.217 119.914 0.098 0.000 2.525 174 V HA 0.349 4.470 4.120 0.001 0.000 0.299 174 V C -0.176 176.072 176.094 0.257 0.000 1.034 174 V CA -0.661 61.728 62.300 0.148 0.000 0.863 174 V CB 1.813 33.707 31.823 0.120 0.000 0.999 174 V HN 0.420 nan 8.190 nan 0.000 0.423 175 K N 4.460 125.042 120.400 0.304 0.000 2.668 175 K HA 0.698 5.019 4.320 0.001 0.000 0.246 175 K C -1.132 175.632 176.600 0.273 0.000 0.976 175 K CA -0.447 56.070 56.287 0.383 0.000 0.902 175 K CB 1.812 34.577 32.500 0.442 0.000 1.172 175 K HN 0.602 nan 8.250 nan 0.000 0.452 176 V N -0.513 119.517 119.914 0.194 0.000 2.919 176 V HA 0.804 4.925 4.120 0.001 0.000 0.316 176 V C -0.672 175.428 176.094 0.011 0.000 1.077 176 V CA -0.743 61.602 62.300 0.073 0.000 0.977 176 V CB 1.755 33.506 31.823 -0.120 0.000 1.039 176 V HN 0.598 nan 8.190 nan 0.000 0.441 177 S N 1.742 117.413 115.700 -0.050 0.000 2.541 177 S HA 0.702 5.173 4.470 0.001 0.000 0.280 177 S C -1.209 173.268 174.600 -0.205 0.000 1.112 177 S CA -0.589 57.441 58.200 -0.283 0.000 0.925 177 S CB 1.509 64.431 63.200 -0.464 0.000 1.067 177 S HN 1.178 nan 8.310 nan 0.000 0.479 178 L N 4.827 125.831 121.223 -0.364 0.000 2.276 178 L HA 0.668 5.009 4.340 0.001 0.000 0.286 178 L C -1.534 175.063 176.870 -0.455 0.000 1.061 178 L CA 0.099 54.754 54.840 -0.310 0.000 0.807 178 L CB 0.098 42.047 42.059 -0.182 0.000 1.177 178 L HN 0.617 nan 8.230 nan 0.000 0.429 179 F N 4.679 124.162 119.950 -0.779 0.000 2.450 179 F HA 0.583 5.111 4.527 0.001 0.000 0.332 179 F C 0.073 175.307 175.800 -0.944 0.000 1.093 179 F CA -0.578 56.836 58.000 -0.976 0.000 1.003 179 F CB 1.549 39.609 39.000 -1.566 0.000 1.151 179 F HN 0.382 nan 8.300 nan 0.000 0.474 180 K N 2.959 123.030 120.400 -0.549 0.000 2.541 180 K HA 0.300 4.621 4.320 0.001 0.000 0.250 180 K C -0.789 175.670 176.600 -0.235 0.000 0.950 180 K CA -0.632 55.433 56.287 -0.370 0.000 0.805 180 K CB 1.015 33.359 32.500 -0.260 0.000 1.166 180 K HN 0.654 nan 8.250 nan 0.000 0.430 181 K N 3.917 124.241 120.400 -0.127 0.000 3.257 181 K HA -0.211 4.110 4.320 0.001 0.000 0.270 181 K C -0.829 175.809 176.600 0.064 0.000 0.984 181 K CA 1.098 57.395 56.287 0.017 0.000 0.739 181 K CB -1.182 31.328 32.500 0.018 0.000 1.351 181 K HN 0.989 nan 8.250 nan 0.000 0.463 182 D N -1.250 119.231 120.400 0.135 0.000 3.077 182 D HA -0.183 4.457 4.640 0.001 0.000 0.217 182 D C -0.454 176.016 176.300 0.284 0.000 1.162 182 D CA 1.601 55.811 54.000 0.351 0.000 0.943 182 D CB -0.204 40.786 40.800 0.318 0.000 1.122 182 D HN 0.540 nan 8.370 nan 0.000 0.413 183 K N -0.007 120.406 120.400 0.022 0.000 2.345 183 K HA 0.653 4.974 4.320 0.001 0.000 0.255 183 K C -0.201 175.982 176.600 -0.696 0.000 0.934 183 K CA -0.559 55.628 56.287 -0.167 0.000 0.801 183 K CB 2.091 34.521 32.500 -0.116 0.000 1.137 183 K HN 0.041 nan 8.250 nan 0.000 0.424 184 A N 2.378 124.548 122.820 -1.084 0.000 2.524 184 A HA 0.157 4.478 4.320 0.001 0.000 0.250 184 A C 0.765 177.822 177.584 -0.879 0.000 1.078 184 A CA -0.117 50.963 52.037 -1.596 0.000 0.761 184 A CB 0.179 18.448 19.000 -1.218 0.000 1.012 184 A HN 0.566 nan 8.150 nan 0.000 0.500 185 V N 2.514 121.912 119.914 -0.861 0.000 2.911 185 V HA 0.183 4.303 4.120 0.001 0.000 0.237 185 V C 0.181 176.015 176.094 -0.434 0.000 1.156 185 V CA 0.616 62.623 62.300 -0.489 0.000 1.180 185 V CB 0.033 31.637 31.823 -0.365 0.000 0.932 185 V HN 0.712 nan 8.190 nan 0.000 0.483 186 L N -0.063 120.820 121.223 -0.567 0.000 2.386 186 L HA 0.674 5.014 4.340 0.001 0.000 0.271 186 L C -1.560 174.981 176.870 -0.548 0.000 0.993 186 L CA -0.367 54.265 54.840 -0.346 0.000 0.819 186 L CB 1.929 43.909 42.059 -0.131 0.000 1.294 186 L HN 0.046 nan 8.230 nan 0.000 0.414 187 F N 1.776 121.667 119.950 -0.098 0.000 2.520 187 F HA 0.722 5.249 4.527 0.001 0.000 0.322 187 F C -0.019 175.806 175.800 0.043 0.000 1.103 187 F CA -0.513 57.433 58.000 -0.089 0.000 0.926 187 F CB 2.545 41.433 39.000 -0.187 0.000 1.154 187 F HN 0.302 nan 8.300 nan 0.000 0.453 188 T N 2.286 117.012 114.554 0.286 0.000 2.937 188 T HA 0.287 4.638 4.350 0.001 0.000 0.297 188 T C -1.888 173.009 174.700 0.329 0.000 0.991 188 T CA -0.610 61.661 62.100 0.285 0.000 0.990 188 T CB 0.826 69.902 68.868 0.346 0.000 0.991 188 T HN 0.392 nan 8.240 nan 0.000 0.440 189 Y N 2.546 122.930 120.300 0.139 0.000 2.393 189 Y HA 0.625 5.176 4.550 0.001 0.000 0.341 189 Y C -1.017 174.951 175.900 0.112 0.000 0.988 189 Y CA -1.331 56.843 58.100 0.123 0.000 1.078 189 Y CB 1.440 39.960 38.460 0.099 0.000 1.203 189 Y HN 0.533 nan 8.280 nan 0.000 0.453 190 D N 5.197 125.414 120.400 -0.305 0.000 2.478 190 D HA 0.166 4.807 4.640 0.001 0.000 0.240 190 D C -1.252 174.819 176.300 -0.381 0.000 1.364 190 D CA -0.348 53.486 54.000 -0.277 0.000 0.987 190 D CB 1.208 41.993 40.800 -0.024 0.000 1.328 190 D HN 0.747 nan 8.370 nan 0.000 0.584 191 Q N 1.592 121.101 119.800 -0.486 0.000 2.394 191 Q HA 0.191 4.531 4.340 0.001 0.000 0.248 191 Q C -0.736 175.249 176.000 -0.024 0.000 0.992 191 Q CA -0.246 55.395 55.803 -0.271 0.000 0.888 191 Q CB 1.464 30.070 28.738 -0.219 0.000 1.257 191 Q HN 0.464 nan 8.270 nan 0.000 0.462 192 Y N 1.156 121.412 120.300 -0.073 0.000 2.352 192 Y HA 0.216 4.767 4.550 0.001 0.000 0.339 192 Y C -0.995 174.893 175.900 -0.019 0.000 0.992 192 Y CA -0.713 57.371 58.100 -0.026 0.000 1.100 192 Y CB 1.313 39.766 38.460 -0.012 0.000 1.192 192 Y HN 0.429 nan 8.280 nan 0.000 0.458 193 Q N 4.666 123.990 119.800 -0.795 0.000 2.331 193 Q HA 0.219 4.559 4.340 0.001 0.000 0.267 193 Q C -0.859 174.559 176.000 -0.969 0.000 1.006 193 Q CA -0.765 54.664 55.803 -0.624 0.000 0.818 193 Q CB 1.874 30.428 28.738 -0.308 0.000 1.276 193 Q HN 0.831 nan 8.270 nan 0.000 0.450 194 E N 1.736 121.575 120.200 -0.601 0.000 2.760 194 E HA -0.086 4.264 4.350 0.001 0.000 0.268 194 E C 0.646 177.129 176.600 -0.196 0.000 0.935 194 E CA 1.335 57.552 56.400 -0.306 0.000 0.960 194 E CB 0.074 29.723 29.700 -0.085 0.000 0.931 194 E HN 0.703 nan 8.360 nan 0.000 0.483 195 K N 1.683 122.091 120.400 0.014 0.000 3.341 195 K HA -0.253 4.067 4.320 0.001 0.000 0.305 195 K C -0.194 176.426 176.600 0.033 0.000 1.270 195 K CA 1.598 57.925 56.287 0.066 0.000 0.897 195 K CB -2.427 30.085 32.500 0.020 0.000 1.264 195 K HN 0.632 nan 8.250 nan 0.000 0.468 196 N N -0.296 118.391 118.700 -0.022 0.000 2.707 196 N HA 0.406 5.146 4.740 0.001 0.000 0.249 196 N C -0.774 174.874 175.510 0.230 0.000 1.299 196 N CA 0.044 53.100 53.050 0.010 0.000 0.769 196 N CB 1.699 40.117 38.487 -0.116 0.000 1.236 196 N HN 0.260 nan 8.380 nan 0.000 0.524 197 V N 2.155 122.279 119.914 0.351 0.000 2.655 197 V HA 0.189 4.310 4.120 0.001 0.000 0.300 197 V C 0.299 176.527 176.094 0.223 0.000 1.044 197 V CA 0.205 62.726 62.300 0.369 0.000 1.095 197 V CB 0.783 32.698 31.823 0.154 0.000 0.952 197 V HN 0.542 nan 8.190 nan 0.000 0.485 198 D N 2.436 122.974 120.400 0.230 0.000 2.525 198 D HA 0.498 5.139 4.640 0.001 0.000 0.249 198 D C -0.626 175.760 176.300 0.143 0.000 1.072 198 D CA -0.557 53.534 54.000 0.153 0.000 1.067 198 D CB 1.359 42.239 40.800 0.133 0.000 1.282 198 D HN 0.349 nan 8.370 nan 0.000 0.587 199 Q N 0.126 120.000 119.800 0.123 0.000 2.290 199 Q HA 0.660 5.001 4.340 0.001 0.000 0.269 199 Q C -1.253 174.828 176.000 0.134 0.000 1.016 199 Q CA -0.682 55.205 55.803 0.138 0.000 0.754 199 Q CB 2.163 30.978 28.738 0.128 0.000 1.247 199 Q HN 0.491 nan 8.270 nan 0.000 0.451 200 A N 1.967 124.879 122.820 0.153 0.000 2.337 200 A HA 0.867 5.188 4.320 0.001 0.000 0.329 200 A C -0.319 177.351 177.584 0.143 0.000 1.146 200 A CA -0.401 51.720 52.037 0.140 0.000 0.800 200 A CB 1.044 20.135 19.000 0.151 0.000 1.220 200 A HN 0.730 nan 8.150 nan 0.000 0.472 201 S N 0.477 116.205 115.700 0.046 0.000 2.618 201 S HA 0.930 5.400 4.470 0.001 0.000 0.277 201 S C -0.331 174.053 174.600 -0.361 0.000 1.138 201 S CA -0.188 57.896 58.200 -0.193 0.000 0.844 201 S CB 1.614 64.624 63.200 -0.317 0.000 1.127 201 S HN 2.038 nan 8.310 nan 0.000 0.474 202 G N -0.055 108.176 108.800 -0.948 0.000 2.718 202 G HA2 0.734 4.695 3.960 0.001 0.000 0.295 202 G HA3 0.734 4.695 3.960 0.001 0.000 0.295 202 G C -1.081 173.251 174.900 -0.947 0.000 1.421 202 G CA -0.256 44.264 45.100 -0.968 0.000 0.902 202 G HN 1.775 nan 8.290 nan 0.000 0.501 203 S N -1.419 113.977 115.700 -0.506 0.000 2.537 203 S HA 0.831 5.301 4.470 0.001 0.000 0.271 203 S C -1.529 172.945 174.600 -0.210 0.000 1.148 203 S CA -0.498 57.449 58.200 -0.422 0.000 0.868 203 S CB 1.876 64.898 63.200 -0.298 0.000 1.115 203 S HN 2.062 nan 8.310 nan 0.000 0.461 204 V N 2.236 122.029 119.914 -0.202 0.000 3.225 204 V HA 0.576 4.696 4.120 0.001 0.000 0.293 204 V C -1.992 174.140 176.094 0.062 0.000 1.405 204 V CA -0.977 61.314 62.300 -0.016 0.000 1.038 204 V CB 2.043 33.858 31.823 -0.013 0.000 1.123 204 V HN 1.086 nan 8.190 nan 0.000 0.447 205 L N 4.843 126.139 121.223 0.123 0.000 2.307 205 L HA 0.692 5.033 4.340 0.001 0.000 0.284 205 L C -1.047 175.914 176.870 0.151 0.000 1.023 205 L CA -0.533 54.390 54.840 0.138 0.000 0.810 205 L CB 1.596 43.712 42.059 0.096 0.000 1.231 205 L HN 0.464 nan 8.230 nan 0.000 0.423 206 L N 2.642 123.997 121.223 0.221 0.000 2.436 206 L HA 0.436 4.777 4.340 0.001 0.000 0.268 206 L C -0.478 176.564 176.870 0.286 0.000 0.974 206 L CA -0.741 54.237 54.840 0.230 0.000 0.826 206 L CB 2.119 44.310 42.059 0.220 0.000 1.291 206 L HN 0.542 nan 8.230 nan 0.000 0.406 207 H N 4.541 123.719 119.070 0.179 0.000 2.646 207 H HA 0.526 5.083 4.556 0.001 0.000 0.325 207 H C -1.406 174.051 175.328 0.216 0.000 1.075 207 H CA -0.020 56.153 56.048 0.208 0.000 1.421 207 H CB 1.140 30.986 29.762 0.141 0.000 1.461 207 H HN 0.447 nan 8.280 nan 0.000 0.525 208 L N 3.815 124.995 121.223 -0.072 0.000 2.370 208 L HA 0.349 4.690 4.340 0.001 0.000 0.266 208 L C -0.049 176.842 176.870 0.034 0.000 1.002 208 L CA -1.004 53.867 54.840 0.051 0.000 0.818 208 L CB 2.253 44.312 42.059 0.001 0.000 1.325 208 L HN 0.538 nan 8.230 nan 0.000 0.418 209 E N 0.959 121.228 120.200 0.115 0.000 2.235 209 E HA 0.357 4.707 4.350 0.001 0.000 0.265 209 E C -0.813 175.843 176.600 0.094 0.000 0.940 209 E CA -0.881 55.600 56.400 0.135 0.000 0.819 209 E CB 2.646 32.436 29.700 0.150 0.000 1.206 209 E HN 0.162 nan 8.360 nan 0.000 0.409 210 V N 1.535 121.506 119.914 0.096 0.000 2.584 210 V HA 0.177 4.298 4.120 0.001 0.000 0.303 210 V C 1.484 177.608 176.094 0.049 0.000 1.035 210 V CA 1.991 64.329 62.300 0.064 0.000 1.172 210 V CB 0.076 31.939 31.823 0.067 0.000 0.896 210 V HN 1.037 nan 8.190 nan 0.000 0.486 211 G N 3.930 112.747 108.800 0.029 0.000 2.254 211 G HA2 -0.187 3.774 3.960 0.001 0.000 0.225 211 G HA3 -0.187 3.774 3.960 0.001 0.000 0.225 211 G C -0.041 174.901 174.900 0.069 0.000 1.003 211 G CA -0.039 45.094 45.100 0.055 0.000 0.622 211 G HN 0.672 nan 8.290 nan 0.000 0.507 212 D N 2.195 122.622 120.400 0.044 0.000 2.493 212 D HA 0.407 5.047 4.640 0.001 0.000 0.240 212 D C 0.821 177.128 176.300 0.013 0.000 1.142 212 D CA 0.730 54.755 54.000 0.042 0.000 0.872 212 D CB 0.534 41.358 40.800 0.039 0.000 1.173 212 D HN 0.587 nan 8.370 nan 0.000 0.467 213 Q N 0.535 120.362 119.800 0.044 0.000 2.274 213 Q HA 0.675 5.016 4.340 0.001 0.000 0.260 213 Q C -0.819 175.213 176.000 0.053 0.000 0.974 213 Q CA -0.969 54.849 55.803 0.025 0.000 0.876 213 Q CB 2.434 31.275 28.738 0.172 0.000 1.297 213 Q HN 0.154 nan 8.270 nan 0.000 0.446 214 V N 2.123 122.113 119.914 0.127 0.000 2.789 214 V HA 0.694 4.814 4.120 0.001 0.000 0.311 214 V C -1.361 174.915 176.094 0.304 0.000 1.073 214 V CA -0.682 61.610 62.300 -0.013 0.000 0.921 214 V CB 1.412 33.114 31.823 -0.201 0.000 1.009 214 V HN 0.926 nan 8.190 nan 0.000 0.426 215 W N 3.482 124.839 121.300 0.095 0.000 3.059 215 W HA 0.758 5.419 4.660 0.001 0.000 0.329 215 W C -2.590 173.830 176.519 -0.165 0.000 1.246 215 W CA -1.045 56.354 57.345 0.090 0.000 1.190 215 W CB 1.019 30.493 29.460 0.024 0.000 1.423 215 W HN 0.516 nan 8.180 nan 0.000 0.571 216 L N 2.466 123.619 121.223 -0.117 0.000 2.309 216 L HA 0.537 4.877 4.340 0.001 0.000 0.282 216 L C -0.278 176.637 176.870 0.076 0.000 1.036 216 L CA -0.780 53.891 54.840 -0.281 0.000 0.806 216 L CB 1.830 43.540 42.059 -0.582 0.000 1.220 216 L HN 0.701 nan 8.230 nan 0.000 0.429 217 Q N 2.171 121.996 119.800 0.041 0.000 2.345 217 Q HA 0.343 4.684 4.340 0.001 0.000 0.275 217 Q C -1.521 174.523 176.000 0.074 0.000 1.063 217 Q CA -0.649 55.185 55.803 0.052 0.000 0.819 217 Q CB 3.046 31.750 28.738 -0.058 0.000 1.356 217 Q HN 0.408 nan 8.270 nan 0.000 0.418 218 V N 4.041 123.984 119.914 0.048 0.000 2.655 218 V HA -0.023 4.097 4.120 0.001 0.000 0.300 218 V C -0.228 175.981 176.094 0.192 0.000 1.044 218 V CA 0.903 63.261 62.300 0.095 0.000 1.095 218 V CB 0.792 32.641 31.823 0.042 0.000 0.952 218 V HN 0.891 nan 8.190 nan 0.000 0.485 219 Y N 3.919 124.287 120.300 0.112 0.000 2.569 219 Y HA 0.462 5.013 4.550 0.001 0.000 0.278 219 Y C 1.504 177.466 175.900 0.102 0.000 1.130 219 Y CA 0.817 59.015 58.100 0.163 0.000 1.280 219 Y CB 0.789 39.419 38.460 0.283 0.000 1.379 219 Y HN 0.591 nan 8.280 nan 0.000 0.508 220 G N 0.450 109.397 108.800 0.246 0.000 4.677 220 G HA2 0.196 4.157 3.960 0.001 0.000 0.225 220 G HA3 0.196 4.157 3.960 0.001 0.000 0.225 220 G C -0.961 174.017 174.900 0.129 0.000 0.876 220 G CA -0.342 44.812 45.100 0.090 0.000 0.652 220 G HN 0.135 nan 8.290 nan 0.000 0.481 221 D N 0.878 121.373 120.400 0.159 0.000 1.658 221 D HA 0.127 4.768 4.640 0.001 0.000 0.319 221 D C 2.256 178.644 176.300 0.146 0.000 1.076 221 D CA 1.142 55.272 54.000 0.217 0.000 0.860 221 D CB -0.016 40.879 40.800 0.158 0.000 1.368 221 D HN 0.226 nan 8.370 nan 0.000 0.468 222 G N -0.487 108.376 108.800 0.105 0.000 3.424 222 G HA2 0.035 3.996 3.960 0.001 0.000 0.263 222 G HA3 0.035 3.996 3.960 0.001 0.000 0.263 222 G C -0.344 174.526 174.900 -0.049 0.000 1.310 222 G CA -0.059 45.085 45.100 0.073 0.000 1.089 222 G HN 0.290 nan 8.290 nan 0.000 0.534 223 D N -0.004 120.327 120.400 -0.115 0.000 3.018 223 D HA -0.155 4.486 4.640 0.001 0.000 0.224 223 D C 0.154 176.078 176.300 -0.628 0.000 1.185 223 D CA 1.255 55.060 54.000 -0.324 0.000 0.858 223 D CB -0.585 39.989 40.800 -0.376 0.000 1.112 223 D HN 0.577 nan 8.370 nan 0.000 0.415 224 H N -0.870 118.211 119.070 0.019 0.000 3.346 224 H HA 0.104 4.661 4.556 0.001 0.000 0.253 224 H C 0.477 175.814 175.328 0.015 0.000 1.204 224 H CA -0.407 55.645 56.048 0.008 0.000 0.996 224 H CB -0.382 29.383 29.762 0.004 0.000 2.713 224 H HN 0.220 nan 8.280 nan 0.000 0.690 225 N N 1.088 119.837 118.700 0.082 0.000 1.942 225 N HA -0.056 4.685 4.740 0.001 0.000 0.299 225 N C 0.613 176.164 175.510 0.068 0.000 1.194 225 N CA 1.470 54.566 53.050 0.077 0.000 0.838 225 N CB 0.436 38.964 38.487 0.069 0.000 1.034 225 N HN 0.488 nan 8.380 nan 0.000 0.489 226 G N 0.879 109.718 108.800 0.064 0.000 2.160 226 G HA2 0.454 4.414 3.960 0.001 0.000 0.288 226 G HA3 0.454 4.414 3.960 0.001 0.000 0.288 226 G C -0.460 174.490 174.900 0.082 0.000 1.335 226 G CA -0.606 44.528 45.100 0.057 0.000 1.249 226 G HN 0.320 nan 8.290 nan 0.000 0.614 227 L N 0.928 122.211 121.223 0.100 0.000 2.448 227 L HA 0.706 5.047 4.340 0.001 0.000 0.258 227 L C -0.370 176.632 176.870 0.219 0.000 1.104 227 L CA -1.303 53.621 54.840 0.141 0.000 0.800 227 L CB 1.491 43.612 42.059 0.104 0.000 1.241 227 L HN 0.506 nan 8.230 nan 0.000 0.472 228 Y N 0.066 120.421 120.300 0.092 0.000 2.562 228 Y HA 0.742 5.293 4.550 0.001 0.000 0.345 228 Y C -0.953 175.001 175.900 0.090 0.000 1.045 228 Y CA -0.695 57.461 58.100 0.093 0.000 1.028 228 Y CB 2.055 40.586 38.460 0.118 0.000 1.297 228 Y HN 0.718 nan 8.280 nan 0.000 0.463 229 A N 3.621 125.870 122.820 -0.952 0.000 2.590 229 A HA 0.661 4.982 4.320 0.001 0.000 0.294 229 A C -1.954 175.208 177.584 -0.704 0.000 1.046 229 A CA -0.084 51.609 52.037 -0.573 0.000 0.684 229 A CB 1.400 20.306 19.000 -0.157 0.000 1.279 229 A HN 0.926 nan 8.150 nan 0.000 0.415 230 D N -0.591 119.617 120.400 -0.320 0.000 2.865 230 D HA 0.266 4.907 4.640 0.001 0.000 0.343 230 D C 0.224 176.499 176.300 -0.041 0.000 1.372 230 D CA -0.260 53.639 54.000 -0.168 0.000 0.862 230 D CB -0.286 40.452 40.800 -0.103 0.000 1.425 230 D HN 0.200 nan 8.370 nan 0.000 0.501 231 N N -1.228 117.468 118.700 -0.006 0.000 2.133 231 N HA -0.117 4.623 4.740 0.001 0.000 0.193 231 N C 1.287 176.819 175.510 0.036 0.000 1.012 231 N CA 2.422 55.482 53.050 0.017 0.000 0.871 231 N CB -0.195 38.305 38.487 0.022 0.000 1.011 231 N HN 0.473 nan 8.380 nan 0.000 0.435 232 V N -4.367 115.573 119.914 0.044 0.000 2.915 232 V HA 0.459 4.580 4.120 0.001 0.000 0.364 232 V C -0.401 175.733 176.094 0.068 0.000 1.354 232 V CA -0.661 61.672 62.300 0.055 0.000 1.213 232 V CB -0.169 31.683 31.823 0.048 0.000 1.268 232 V HN 0.068 nan 8.190 nan 0.000 0.557 233 N N 1.151 119.891 118.700 0.067 0.000 2.324 233 N HA 0.508 5.248 4.740 0.001 0.000 0.285 233 N C -1.865 173.692 175.510 0.078 0.000 1.076 233 N CA -0.285 52.818 53.050 0.088 0.000 0.864 233 N CB 2.938 41.514 38.487 0.147 0.000 1.632 233 N HN 0.335 nan 8.380 nan 0.000 0.478 234 D N 0.248 120.719 120.400 0.119 0.000 2.527 234 D HA 0.454 5.095 4.640 0.001 0.000 0.233 234 D C -0.814 175.603 176.300 0.195 0.000 1.063 234 D CA -0.184 53.915 54.000 0.164 0.000 0.880 234 D CB 2.150 43.071 40.800 0.202 0.000 1.457 234 D HN 0.169 nan 8.370 nan 0.000 0.475 235 S N 0.379 116.232 115.700 0.255 0.000 2.779 235 S HA 0.506 4.976 4.470 0.001 0.000 0.293 235 S C -0.238 174.610 174.600 0.413 0.000 1.150 235 S CA -0.735 57.657 58.200 0.320 0.000 1.057 235 S CB 1.436 64.819 63.200 0.305 0.000 1.021 235 S HN 0.514 nan 8.310 nan 0.000 0.485 236 T N 0.146 114.905 114.554 0.341 0.000 2.942 236 T HA 0.843 5.193 4.350 0.001 0.000 0.289 236 T C -1.127 173.647 174.700 0.124 0.000 1.044 236 T CA -0.802 61.441 62.100 0.238 0.000 1.023 236 T CB 1.507 70.480 68.868 0.176 0.000 1.123 236 T HN 0.313 nan 8.240 nan 0.000 0.512 237 F N 1.056 120.805 119.950 -0.335 0.000 2.585 237 F HA 0.650 5.177 4.527 0.001 0.000 0.319 237 F C -1.040 174.679 175.800 -0.136 0.000 1.165 237 F CA -0.690 57.115 58.000 -0.324 0.000 0.949 237 F CB 1.713 40.168 39.000 -0.908 0.000 1.218 237 F HN 0.860 nan 8.300 nan 0.000 0.453 238 T N 3.622 117.972 114.554 -0.339 0.000 2.906 238 T HA 0.888 5.239 4.350 0.001 0.000 0.295 238 T C -0.579 173.497 174.700 -1.041 0.000 1.061 238 T CA -0.826 60.835 62.100 -0.731 0.000 1.000 238 T CB 1.916 70.593 68.868 -0.319 0.000 1.103 238 T HN 0.936 nan 8.240 nan 0.000 0.486 239 G N 1.433 109.316 108.800 -1.528 0.000 2.732 239 G HA2 0.702 4.663 3.960 0.001 0.000 0.296 239 G HA3 0.702 4.663 3.960 0.001 0.000 0.296 239 G C -1.856 172.496 174.900 -0.912 0.000 1.448 239 G CA -0.840 43.416 45.100 -1.405 0.000 0.911 239 G HN 0.741 nan 8.290 nan 0.000 0.528 240 F N -0.041 119.489 119.950 -0.699 0.000 2.665 240 F HA 0.708 5.235 4.527 0.001 0.000 0.308 240 F C -1.352 174.238 175.800 -0.349 0.000 1.112 240 F CA -1.708 56.075 58.000 -0.362 0.000 0.972 240 F CB 1.417 40.234 39.000 -0.304 0.000 1.295 240 F HN 0.539 nan 8.300 nan 0.000 0.440 241 L N 3.941 125.114 121.223 -0.083 0.000 2.418 241 L HA 0.293 4.634 4.340 0.001 0.000 0.274 241 L C -0.054 176.696 176.870 -0.201 0.000 1.135 241 L CA 0.172 54.647 54.840 -0.608 0.000 0.870 241 L CB 0.690 42.549 42.059 -0.333 0.000 1.154 241 L HN 0.977 nan 8.230 nan 0.000 0.462 242 L N 4.675 125.680 121.223 -0.363 0.000 2.187 242 L HA 0.155 4.496 4.340 0.001 0.000 0.197 242 L C -0.421 176.305 176.870 -0.241 0.000 1.090 242 L CA 0.309 54.957 54.840 -0.319 0.000 0.781 242 L CB 0.202 41.866 42.059 -0.659 0.000 0.956 242 L HN 0.545 nan 8.230 nan 0.000 0.463 243 Y N 0.509 120.736 120.300 -0.121 0.000 2.326 243 Y HA 0.296 4.847 4.550 0.001 0.000 0.329 243 Y C 0.094 175.898 175.900 -0.159 0.000 0.973 243 Y CA -1.812 56.212 58.100 -0.126 0.000 1.162 243 Y CB 0.256 38.642 38.460 -0.124 0.000 1.147 243 Y HN 0.164 nan 8.280 nan 0.000 0.456 244 H N 0.273 119.335 119.070 -0.014 0.000 2.679 244 H HA 0.248 4.805 4.556 0.001 0.000 0.369 244 H C -0.911 174.388 175.328 -0.049 0.000 1.178 244 H CA -0.413 55.575 56.048 -0.100 0.000 1.419 244 H CB 0.970 30.529 29.762 -0.339 0.000 1.458 244 H HN 0.473 nan 8.280 nan 0.000 0.605 245 D N 1.929 122.346 120.400 0.030 0.000 2.350 245 D HA 0.087 4.727 4.640 0.001 0.000 0.249 245 D C 0.200 176.500 176.300 -0.000 0.000 1.119 245 D CA 0.027 54.050 54.000 0.039 0.000 0.886 245 D CB 1.008 41.916 40.800 0.179 0.000 1.195 245 D HN 0.628 nan 8.370 nan 0.000 0.437 246 T N 0.014 114.537 114.554 -0.051 0.000 3.145 246 T HA 0.533 4.883 4.350 0.001 0.000 0.362 246 T C -0.131 174.584 174.700 0.024 0.000 1.340 246 T CA -0.992 61.099 62.100 -0.015 0.000 1.069 246 T CB -0.324 68.502 68.868 -0.071 0.000 1.129 246 T HN 0.442 nan 8.240 nan 0.000 0.585 247 N N 0.000 118.734 118.700 0.057 0.000 1.763 247 N HA 0.000 4.741 4.740 0.001 0.000 0.220 247 N CA 0.000 53.082 53.050 0.053 0.000 0.885 247 N CB 0.000 38.519 38.487 0.054 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667