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 1k0a_1_B DATA FIRST_RESID 109 DATA SEQUENCE QPLEGYTLFS HRSAPNGFKV AIVLSELGFH YNTIFLDFNL GEHRAPEFVS DATA SEQUENCE VNPNARVPAL IDHGMDNLSI WESGAILLHL VNKYYKETGN PLLWSDDLAD DATA SEQUENCE QSQINAWLFF QTSGHAPMIG QALHFRYFHS QKIASAVERY TDEVRRVYGV DATA SEQUENCE VEMALAERRE ALVMEXXXXX XXXXXXXXXX XXXXXXFDYP VWLVGDKLTI DATA SEQUENCE ADLAFVPWNN VVDRIGINIK IEFPEVYKWT KHMMRRPAVI KALR 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 109 Q HA 0.000 nan 4.340 nan 0.000 0.214 109 Q C 0.000 175.821 176.000 -0.298 0.000 1.003 109 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 109 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 110 P HA 0.083 nan 4.420 nan 0.000 0.271 110 P C -0.122 176.931 177.300 -0.411 0.000 1.238 110 P CA -0.365 62.452 63.100 -0.472 0.000 0.794 110 P CB 0.770 32.172 31.700 -0.498 0.000 0.959 111 L N -0.593 120.513 121.223 -0.196 0.000 2.590 111 L HA 0.175 4.615 4.340 0.168 0.000 0.227 111 L C 0.750 177.593 176.870 -0.046 0.000 1.099 111 L CA 0.377 55.163 54.840 -0.089 0.000 0.872 111 L CB 0.152 42.176 42.059 -0.059 0.000 1.088 111 L HN 0.473 nan 8.230 nan 0.000 0.479 112 E N -0.527 119.634 120.200 -0.065 0.000 2.408 112 E HA 0.492 4.943 4.350 0.168 0.000 0.275 112 E C -0.413 176.175 176.600 -0.019 0.000 0.935 112 E CA 0.306 56.683 56.400 -0.040 0.000 0.775 112 E CB 2.417 32.108 29.700 -0.015 0.000 1.277 112 E HN 0.134 nan 8.360 nan 0.000 0.455 113 G N 0.895 109.625 108.800 -0.116 0.000 2.627 113 G HA2 -0.179 3.882 3.960 0.168 0.000 0.214 113 G HA3 -0.179 3.882 3.960 0.168 0.000 0.214 113 G C -1.623 173.035 174.900 -0.403 0.000 1.331 113 G CA -0.197 44.859 45.100 -0.072 0.000 0.891 113 G HN 0.467 nan 8.290 nan 0.000 0.539 114 Y N -0.867 119.557 120.300 0.207 0.000 2.524 114 Y HA 0.670 5.318 4.550 0.164 0.000 0.347 114 Y C 0.485 176.440 175.900 0.092 0.000 1.005 114 Y CA -0.506 57.607 58.100 0.022 0.000 1.025 114 Y CB 2.478 40.920 38.460 -0.030 0.000 1.275 114 Y HN 0.600 nan 8.280 nan 0.000 0.460 115 T N 4.799 119.407 114.554 0.091 0.000 2.770 115 T HA 0.374 4.825 4.350 0.168 0.000 0.283 115 T C -1.167 173.469 174.700 -0.106 0.000 0.988 115 T CA -0.545 61.558 62.100 0.005 0.000 0.957 115 T CB 0.598 69.455 68.868 -0.017 0.000 0.930 115 T HN 0.418 nan 8.240 nan 0.000 0.443 116 L N 5.151 126.268 121.223 -0.176 0.000 2.280 116 L HA 0.558 4.999 4.340 0.168 0.000 0.287 116 L C -1.444 175.245 176.870 -0.302 0.000 1.023 116 L CA -0.627 54.109 54.840 -0.174 0.000 0.819 116 L CB 0.154 42.087 42.059 -0.211 0.000 1.212 116 L HN 0.572 nan 8.230 nan 0.000 0.420 117 F N 4.203 124.147 119.950 -0.011 0.000 2.390 117 F HA 0.392 5.022 4.527 0.172 0.000 0.361 117 F C 0.842 176.615 175.800 -0.044 0.000 1.124 117 F CA 0.281 58.277 58.000 -0.006 0.000 1.149 117 F CB 1.514 40.651 39.000 0.229 0.000 1.160 117 F HN 0.584 nan 8.300 nan 0.000 0.501 118 S N 1.917 117.596 115.700 -0.035 0.000 2.911 118 S HA 0.536 5.107 4.470 0.168 0.000 0.319 118 S C -1.888 172.841 174.600 0.216 0.000 1.154 118 S CA -0.505 57.688 58.200 -0.010 0.000 0.857 118 S CB 1.419 64.448 63.200 -0.284 0.000 1.279 118 S HN 0.677 nan 8.310 nan 0.000 0.593 119 H N 0.621 119.808 119.070 0.194 0.000 2.947 119 H HA 0.456 5.112 4.556 0.167 0.000 0.354 119 H C 0.509 176.013 175.328 0.293 0.000 1.085 119 H CA -0.403 55.857 56.048 0.353 0.000 1.253 119 H CB 1.343 31.168 29.762 0.106 0.000 1.757 119 H HN 0.731 nan 8.280 nan 0.000 0.523 120 R N 1.565 122.220 120.500 0.258 0.000 2.244 120 R HA -0.135 4.306 4.340 0.168 0.000 0.252 120 R C 1.064 177.625 176.300 0.436 0.000 1.177 120 R CA 1.853 58.004 56.100 0.085 0.000 1.004 120 R CB 0.062 30.165 30.300 -0.330 0.000 0.873 120 R HN 0.507 nan 8.270 nan 0.000 0.469 121 S N -1.315 114.719 115.700 0.557 0.000 2.663 121 S HA 0.394 4.964 4.470 0.168 0.000 0.243 121 S C 0.175 174.765 174.600 -0.016 0.000 1.009 121 S CA -0.526 57.783 58.200 0.181 0.000 0.988 121 S CB 1.177 64.388 63.200 0.018 0.000 0.896 121 S HN 0.216 nan 8.310 nan 0.000 0.502 122 A N 2.687 125.536 122.820 0.049 0.000 2.294 122 A HA 0.680 5.100 4.320 0.168 0.000 0.316 122 A C -1.729 175.832 177.584 -0.040 0.000 1.359 122 A CA -1.673 50.307 52.037 -0.094 0.000 0.956 122 A CB 0.544 19.499 19.000 -0.074 0.000 1.155 122 A HN 0.272 nan 8.150 nan 0.000 0.544 123 P HA -0.120 nan 4.420 nan 0.000 0.220 123 P C 0.735 177.940 177.300 -0.158 0.000 1.148 123 P CA 1.250 64.092 63.100 -0.430 0.000 0.803 123 P CB 0.154 30.920 31.700 -1.557 0.000 0.782 124 N N -0.697 118.007 118.700 0.008 0.000 2.244 124 N HA -0.086 4.755 4.740 0.168 0.000 0.183 124 N C 1.937 177.473 175.510 0.043 0.000 1.016 124 N CA 1.456 54.605 53.050 0.164 0.000 0.866 124 N CB -1.154 37.464 38.487 0.218 0.000 0.980 124 N HN 0.127 nan 8.380 nan 0.000 0.430 125 G N -0.204 108.573 108.800 -0.038 0.000 2.402 125 G HA2 -0.175 3.886 3.960 0.168 0.000 0.216 125 G HA3 -0.175 3.886 3.960 0.168 0.000 0.216 125 G C 1.058 175.816 174.900 -0.237 0.000 1.162 125 G CA 0.218 45.221 45.100 -0.162 0.000 0.777 125 G HN 0.249 nan 8.290 nan 0.000 0.539 126 F N 0.787 120.728 119.950 -0.015 0.000 2.502 126 F HA 0.151 4.780 4.527 0.171 0.000 0.298 126 F C 2.492 178.268 175.800 -0.041 0.000 1.111 126 F CA 1.042 59.031 58.000 -0.018 0.000 1.445 126 F CB 0.166 39.153 39.000 -0.022 0.000 1.081 126 F HN 0.074 nan 8.300 nan 0.000 0.558 127 K N 0.453 120.912 120.400 0.098 0.000 2.097 127 K HA -0.116 4.304 4.320 0.168 0.000 0.205 127 K C 1.873 178.465 176.600 -0.013 0.000 1.050 127 K CA 1.195 57.516 56.287 0.057 0.000 0.938 127 K CB -0.075 32.473 32.500 0.080 0.000 0.718 127 K HN 0.120 nan 8.250 nan 0.000 0.442 128 V N 0.953 120.830 119.914 -0.063 0.000 2.407 128 V HA -0.142 4.079 4.120 0.168 0.000 0.245 128 V C 2.368 178.320 176.094 -0.235 0.000 1.041 128 V CA 1.717 63.931 62.300 -0.144 0.000 1.040 128 V CB -0.453 31.273 31.823 -0.161 0.000 0.671 128 V HN 0.440 nan 8.190 nan 0.000 0.455 129 A N 0.276 122.964 122.820 -0.221 0.000 1.883 129 A HA -0.199 4.222 4.320 0.168 0.000 0.217 129 A C 2.195 179.738 177.584 -0.068 0.000 1.186 129 A CA 2.036 53.919 52.037 -0.256 0.000 0.624 129 A CB -0.568 18.446 19.000 0.023 0.000 0.822 129 A HN 0.484 nan 8.150 nan 0.000 0.444 130 I N -0.534 120.047 120.570 0.017 0.000 2.099 130 I HA -0.250 4.020 4.170 0.168 0.000 0.239 130 I C 2.399 178.497 176.117 -0.031 0.000 1.066 130 I CA 1.511 62.827 61.300 0.027 0.000 1.324 130 I CB -0.481 37.536 38.000 0.028 0.000 1.037 130 I HN 0.167 nan 8.210 nan 0.000 0.401 131 V N 0.538 120.409 119.914 -0.071 0.000 2.332 131 V HA -0.287 3.934 4.120 0.168 0.000 0.248 131 V C 2.405 178.434 176.094 -0.108 0.000 1.055 131 V CA 1.494 63.732 62.300 -0.103 0.000 1.038 131 V CB -0.551 31.209 31.823 -0.105 0.000 0.651 131 V HN 0.295 nan 8.190 nan 0.000 0.450 132 L N 1.052 122.200 121.223 -0.124 0.000 1.970 132 L HA -0.170 4.271 4.340 0.168 0.000 0.212 132 L C 2.769 179.701 176.870 0.103 0.000 1.071 132 L CA 2.697 57.492 54.840 -0.074 0.000 0.751 132 L CB -1.118 40.660 42.059 -0.468 0.000 0.889 132 L HN 0.582 nan 8.230 nan 0.000 0.432 133 S N -1.973 113.851 115.700 0.206 0.000 2.453 133 S HA -0.151 4.420 4.470 0.168 0.000 0.231 133 S C 1.847 176.460 174.600 0.021 0.000 1.005 133 S CA 0.875 59.203 58.200 0.214 0.000 0.949 133 S CB -0.325 63.037 63.200 0.270 0.000 0.774 133 S HN 0.426 nan 8.310 nan 0.000 0.510 134 E N 1.709 121.881 120.200 -0.046 0.000 2.106 134 E HA 0.069 4.520 4.350 0.168 0.000 0.192 134 E C 1.506 177.966 176.600 -0.234 0.000 0.984 134 E CA 0.893 57.219 56.400 -0.123 0.000 0.806 134 E CB -0.384 29.232 29.700 -0.140 0.000 0.750 134 E HN 0.630 nan 8.360 nan 0.000 0.458 135 L N -0.985 120.047 121.223 -0.319 0.000 2.612 135 L HA 0.279 4.720 4.340 0.168 0.000 0.230 135 L C 1.255 177.836 176.870 -0.481 0.000 1.140 135 L CA 0.270 54.756 54.840 -0.591 0.000 0.896 135 L CB -0.117 41.463 42.059 -0.798 0.000 1.065 135 L HN 0.365 nan 8.230 nan 0.000 0.447 136 G N 0.242 108.898 108.800 -0.240 0.000 2.179 136 G HA2 -0.318 3.742 3.960 0.168 0.000 0.257 136 G HA3 -0.318 3.742 3.960 0.168 0.000 0.257 136 G C 0.175 175.000 174.900 -0.125 0.000 1.010 136 G CA -0.170 44.837 45.100 -0.156 0.000 0.736 136 G HN 0.306 nan 8.290 nan 0.000 0.513 137 F N 1.024 120.981 119.950 0.013 0.000 2.412 137 F HA 0.389 5.018 4.527 0.170 0.000 0.348 137 F C 1.258 177.143 175.800 0.142 0.000 1.102 137 F CA -1.147 56.906 58.000 0.088 0.000 1.196 137 F CB 0.747 39.786 39.000 0.066 0.000 1.144 137 F HN 0.058 nan 8.300 nan 0.000 0.541 138 H N 3.197 122.579 119.070 0.521 0.000 2.610 138 H HA 0.228 4.884 4.556 0.168 0.000 0.336 138 H C -0.860 174.724 175.328 0.428 0.000 1.087 138 H CA -0.070 56.164 56.048 0.309 0.000 1.405 138 H CB 0.914 30.787 29.762 0.185 0.000 1.460 138 H HN 0.618 nan 8.280 nan 0.000 0.538 139 Y N 0.207 120.698 120.300 0.318 0.000 2.609 139 Y HA 0.415 5.067 4.550 0.171 0.000 0.336 139 Y C -1.279 174.685 175.900 0.106 0.000 1.129 139 Y CA -1.187 57.045 58.100 0.222 0.000 1.040 139 Y CB 1.323 39.892 38.460 0.182 0.000 1.310 139 Y HN 0.341 nan 8.280 nan 0.000 0.460 140 N N 1.025 119.858 118.700 0.223 0.000 2.284 140 N HA 0.472 5.313 4.740 0.168 0.000 0.300 140 N C -1.404 174.130 175.510 0.040 0.000 1.047 140 N CA -0.573 52.514 53.050 0.062 0.000 0.821 140 N CB 2.472 40.960 38.487 0.001 0.000 1.337 140 N HN 0.785 nan 8.380 nan 0.000 0.482 141 T N 1.879 116.402 114.554 -0.052 0.000 2.829 141 T HA 0.512 4.963 4.350 0.168 0.000 0.282 141 T C 0.541 174.998 174.700 -0.405 0.000 0.990 141 T CA -0.323 61.603 62.100 -0.289 0.000 1.028 141 T CB 0.889 69.493 68.868 -0.439 0.000 0.951 141 T HN 0.273 nan 8.240 nan 0.000 0.460 142 I N 3.473 123.728 120.570 -0.526 0.000 2.428 142 I HA 0.299 4.570 4.170 0.168 0.000 0.279 142 I C -0.694 175.244 176.117 -0.299 0.000 1.040 142 I CA -0.642 60.433 61.300 -0.375 0.000 1.171 142 I CB 0.520 38.235 38.000 -0.476 0.000 1.312 142 I HN 0.574 nan 8.210 nan 0.000 0.470 143 F N 6.238 126.149 119.950 -0.064 0.000 2.502 143 F HA 0.224 4.853 4.527 0.170 0.000 0.371 143 F C 0.580 176.341 175.800 -0.065 0.000 1.083 143 F CA -0.194 57.771 58.000 -0.059 0.000 1.174 143 F CB 0.423 39.373 39.000 -0.082 0.000 1.096 143 F HN 0.214 nan 8.300 nan 0.000 0.545 144 L N 3.544 124.835 121.223 0.112 0.000 2.349 144 L HA 0.159 4.600 4.340 0.168 0.000 0.275 144 L C 0.062 176.914 176.870 -0.030 0.000 1.115 144 L CA -0.362 54.423 54.840 -0.090 0.000 0.820 144 L CB 0.586 42.374 42.059 -0.452 0.000 1.135 144 L HN 0.478 nan 8.230 nan 0.000 0.445 145 D N 2.295 122.646 120.400 -0.082 0.000 2.456 145 D HA 0.142 4.883 4.640 0.168 0.000 0.219 145 D C 0.599 176.917 176.300 0.030 0.000 1.126 145 D CA -0.284 53.730 54.000 0.023 0.000 0.890 145 D CB 0.568 41.372 40.800 0.006 0.000 1.025 145 D HN 0.216 nan 8.370 nan 0.000 0.511 146 F N 1.808 121.808 119.950 0.084 0.000 2.546 146 F HA 0.002 4.628 4.527 0.164 0.000 0.298 146 F C 2.021 177.931 175.800 0.184 0.000 1.120 146 F CA 0.451 58.537 58.000 0.144 0.000 1.456 146 F CB -0.477 38.471 39.000 -0.087 0.000 1.088 146 F HN 0.425 nan 8.300 nan 0.000 0.572 147 N N 0.274 119.120 118.700 0.243 0.000 2.142 147 N HA -0.102 4.739 4.740 0.168 0.000 0.186 147 N C 1.704 177.279 175.510 0.108 0.000 1.023 147 N CA 0.805 53.951 53.050 0.160 0.000 0.852 147 N CB -0.145 38.409 38.487 0.112 0.000 0.998 147 N HN 0.248 nan 8.380 nan 0.000 0.424 148 L N -0.322 120.941 121.223 0.068 0.000 2.395 148 L HA 0.129 4.569 4.340 0.168 0.000 0.218 148 L C 0.982 177.845 176.870 -0.011 0.000 1.130 148 L CA 0.271 55.123 54.840 0.020 0.000 0.826 148 L CB -0.323 41.734 42.059 -0.005 0.000 0.941 148 L HN 0.251 nan 8.230 nan 0.000 0.451 149 G N 0.819 109.622 108.800 0.005 0.000 2.248 149 G HA2 -0.231 3.829 3.960 0.168 0.000 0.252 149 G HA3 -0.231 3.829 3.960 0.168 0.000 0.252 149 G C 0.459 175.202 174.900 -0.261 0.000 1.085 149 G CA 0.171 45.181 45.100 -0.151 0.000 0.845 149 G HN 0.474 nan 8.290 nan 0.000 0.494 150 E N -0.415 119.663 120.200 -0.203 0.000 2.347 150 E HA -0.090 4.361 4.350 0.168 0.000 0.196 150 E C 2.058 178.441 176.600 -0.361 0.000 1.008 150 E CA 0.898 57.146 56.400 -0.254 0.000 0.852 150 E CB -0.108 29.441 29.700 -0.252 0.000 0.783 150 E HN 0.904 nan 8.360 nan 0.000 0.505 151 H N -0.386 118.349 119.070 -0.558 0.000 2.548 151 H HA 0.165 4.820 4.556 0.165 0.000 0.268 151 H C 1.374 176.724 175.328 0.037 0.000 0.975 151 H CA 0.371 56.164 56.048 -0.426 0.000 1.195 151 H CB 0.032 29.510 29.762 -0.472 0.000 1.397 151 H HN 0.013 nan 8.280 nan 0.000 0.572 152 R N 0.556 120.792 120.500 -0.439 0.000 2.397 152 R HA 0.380 4.821 4.340 0.168 0.000 0.241 152 R C 0.464 176.677 176.300 -0.146 0.000 0.914 152 R CA 0.224 56.161 56.100 -0.271 0.000 1.071 152 R CB 0.815 30.890 30.300 -0.376 0.000 1.116 152 R HN 0.188 nan 8.270 nan 0.000 0.524 153 A N 2.564 125.315 122.820 -0.115 0.000 2.477 153 A HA 0.146 4.567 4.320 0.168 0.000 0.246 153 A C -1.441 176.116 177.584 -0.046 0.000 1.078 153 A CA -1.087 50.908 52.037 -0.071 0.000 0.770 153 A CB 0.155 19.121 19.000 -0.057 0.000 1.011 153 A HN 0.013 nan 8.150 nan 0.000 0.494 154 P HA -0.182 nan 4.420 nan 0.000 0.219 154 P C 0.640 177.894 177.300 -0.076 0.000 1.146 154 P CA 1.350 64.406 63.100 -0.072 0.000 0.808 154 P CB 0.329 31.991 31.700 -0.062 0.000 0.779 155 E N -0.699 119.473 120.200 -0.046 0.000 2.047 155 E HA -0.128 4.323 4.350 0.168 0.000 0.191 155 E C 1.759 178.314 176.600 -0.076 0.000 0.987 155 E CA 1.017 57.392 56.400 -0.042 0.000 0.799 155 E CB -1.064 28.635 29.700 -0.003 0.000 0.752 155 E HN 0.239 nan 8.360 nan 0.000 0.449 156 F N -0.020 119.795 119.950 -0.226 0.000 2.293 156 F HA -0.047 4.591 4.527 0.186 0.000 0.297 156 F C 1.790 177.408 175.800 -0.304 0.000 1.089 156 F CA 0.539 58.336 58.000 -0.339 0.000 1.377 156 F CB 0.026 38.827 39.000 -0.332 0.000 1.051 156 F HN -0.164 nan 8.300 nan 0.000 0.511 157 V N 0.313 120.034 119.914 -0.323 0.000 2.626 157 V HA -0.246 3.975 4.120 0.168 0.000 0.252 157 V C 2.479 178.315 176.094 -0.430 0.000 1.067 157 V CA 1.801 63.863 62.300 -0.398 0.000 1.081 157 V CB -1.108 30.582 31.823 -0.222 0.000 0.686 157 V HN 0.548 nan 8.190 nan 0.000 0.468 158 S N -0.850 114.649 115.700 -0.335 0.000 2.474 158 S HA -0.087 4.484 4.470 0.168 0.000 0.235 158 S C 1.739 176.143 174.600 -0.327 0.000 0.997 158 S CA 1.287 59.325 58.200 -0.270 0.000 0.949 158 S CB -0.034 63.060 63.200 -0.176 0.000 0.766 158 S HN 0.354 nan 8.310 nan 0.000 0.517 159 V N 1.407 121.027 119.914 -0.490 0.000 2.492 159 V HA 0.221 4.442 4.120 0.168 0.000 0.241 159 V C 0.714 176.432 176.094 -0.626 0.000 1.041 159 V CA 0.941 62.939 62.300 -0.503 0.000 1.057 159 V CB -0.470 30.963 31.823 -0.649 0.000 0.711 159 V HN 0.514 nan 8.190 nan 0.000 0.468 160 N N -0.099 118.039 118.700 -0.937 0.000 2.573 160 N HA 0.291 5.131 4.740 0.168 0.000 0.262 160 N C -2.316 172.649 175.510 -0.909 0.000 1.029 160 N CA -1.960 50.506 53.050 -0.974 0.000 0.882 160 N CB 2.160 40.203 38.487 -0.740 0.000 1.204 160 N HN -0.034 nan 8.380 nan 0.000 0.519 161 P HA -0.086 nan 4.420 nan 0.000 0.219 161 P C 0.878 177.863 177.300 -0.525 0.000 1.146 161 P CA 1.055 63.734 63.100 -0.700 0.000 0.808 161 P CB 0.280 31.560 31.700 -0.701 0.000 0.779 162 N N -0.515 117.818 118.700 -0.612 0.000 2.512 162 N HA -0.039 4.801 4.740 0.168 0.000 0.183 162 N C 0.184 175.655 175.510 -0.066 0.000 1.073 162 N CA 0.603 53.512 53.050 -0.236 0.000 0.911 162 N CB -0.167 38.277 38.487 -0.071 0.000 0.964 162 N HN -0.146 nan 8.380 nan 0.000 0.447 163 A N 0.644 123.404 122.820 -0.101 0.000 2.739 163 A HA -0.197 4.224 4.320 0.168 0.000 0.296 163 A C -0.275 177.569 177.584 0.432 0.000 1.488 163 A CA 0.965 53.098 52.037 0.160 0.000 0.746 163 A CB -1.572 17.490 19.000 0.104 0.000 1.047 163 A HN 0.482 nan 8.150 nan 0.000 0.477 164 R N -1.527 119.247 120.500 0.456 0.000 2.781 164 R HA 0.709 5.150 4.340 0.168 0.000 0.269 164 R C -0.247 176.364 176.300 0.519 0.000 1.025 164 R CA -0.235 56.144 56.100 0.466 0.000 0.914 164 R CB 1.787 32.248 30.300 0.269 0.000 1.236 164 R HN 0.944 nan 8.270 nan 0.000 0.465 165 V N -1.049 119.118 119.914 0.421 0.000 2.850 165 V HA 0.665 4.886 4.120 0.168 0.000 0.315 165 V C -2.244 173.983 176.094 0.220 0.000 1.064 165 V CA -2.003 60.516 62.300 0.366 0.000 0.979 165 V CB 1.521 33.551 31.823 0.345 0.000 1.039 165 V HN 0.648 nan 8.190 nan 0.000 0.452 166 P HA 0.652 nan 4.420 nan 0.000 0.276 166 P C -0.778 176.673 177.300 0.252 0.000 1.244 166 P CA -0.251 62.960 63.100 0.186 0.000 0.801 166 P CB 1.744 33.487 31.700 0.072 0.000 1.006 167 A N 1.429 124.431 122.820 0.304 0.000 2.515 167 A HA 0.680 5.100 4.320 0.168 0.000 0.298 167 A C -1.767 175.993 177.584 0.294 0.000 1.059 167 A CA -0.608 51.600 52.037 0.286 0.000 0.698 167 A CB 1.362 20.520 19.000 0.264 0.000 1.289 167 A HN 0.518 nan 8.150 nan 0.000 0.404 168 L N 2.466 123.795 121.223 0.177 0.000 2.436 168 L HA 0.686 5.127 4.340 0.168 0.000 0.268 168 L C -1.531 175.385 176.870 0.077 0.000 0.974 168 L CA -0.392 54.520 54.840 0.119 0.000 0.826 168 L CB 1.692 43.751 42.059 -0.001 0.000 1.291 168 L HN 0.586 nan 8.230 nan 0.000 0.406 169 I N 3.661 124.268 120.570 0.061 0.000 2.321 169 I HA 0.294 4.565 4.170 0.168 0.000 0.291 169 I C -0.428 175.521 176.117 -0.280 0.000 0.998 169 I CA -0.283 60.963 61.300 -0.090 0.000 1.227 169 I CB 1.371 39.322 38.000 -0.082 0.000 1.368 169 I HN 0.585 nan 8.210 nan 0.000 0.466 170 D N 6.386 126.655 120.400 -0.219 0.000 2.499 170 D HA 0.124 4.865 4.640 0.168 0.000 0.225 170 D C 1.301 177.408 176.300 -0.321 0.000 1.124 170 D CA -0.272 53.587 54.000 -0.237 0.000 0.938 170 D CB 0.455 41.251 40.800 -0.006 0.000 1.014 170 D HN 0.331 nan 8.370 nan 0.000 0.517 171 H N 2.373 121.301 119.070 -0.236 0.000 2.319 171 H HA -0.133 4.526 4.556 0.172 0.000 0.297 171 H C 1.918 177.153 175.328 -0.155 0.000 1.097 171 H CA 1.516 57.462 56.048 -0.169 0.000 1.285 171 H CB -0.397 29.261 29.762 -0.174 0.000 1.368 171 H HN 0.541 nan 8.280 nan 0.000 0.495 172 G N 0.358 109.084 108.800 -0.124 0.000 2.485 172 G HA2 -0.225 3.836 3.960 0.168 0.000 0.221 172 G HA3 -0.225 3.836 3.960 0.168 0.000 0.221 172 G C 1.210 176.087 174.900 -0.038 0.000 1.115 172 G CA 0.485 45.534 45.100 -0.084 0.000 0.751 172 G HN 0.310 nan 8.290 nan 0.000 0.567 173 M N 1.375 120.954 119.600 -0.034 0.000 3.346 173 M HA 0.206 4.787 4.480 0.168 0.000 0.240 173 M C -0.296 176.006 176.300 0.004 0.000 1.190 173 M CA -0.274 55.028 55.300 0.004 0.000 1.192 173 M CB 0.473 33.099 32.600 0.044 0.000 1.182 173 M HN -0.045 nan 8.290 nan 0.000 0.570 174 D N 1.039 121.443 120.400 0.006 0.000 2.723 174 D HA -0.204 4.537 4.640 0.168 0.000 0.236 174 D C -0.421 175.891 176.300 0.020 0.000 1.138 174 D CA 0.790 54.799 54.000 0.015 0.000 0.676 174 D CB -1.479 39.328 40.800 0.012 0.000 1.069 174 D HN 0.601 nan 8.370 nan 0.000 0.430 175 N N -1.702 117.014 118.700 0.027 0.000 2.740 175 N HA -0.238 4.603 4.740 0.168 0.000 0.248 175 N C 0.021 175.521 175.510 -0.017 0.000 1.062 175 N CA 0.500 53.565 53.050 0.026 0.000 0.704 175 N CB -1.131 37.408 38.487 0.087 0.000 0.968 175 N HN 0.515 nan 8.380 nan 0.000 0.547 176 L N 0.243 121.445 121.223 -0.036 0.000 2.455 176 L HA 0.237 4.678 4.340 0.168 0.000 0.272 176 L C 0.524 177.353 176.870 -0.067 0.000 1.174 176 L CA 0.403 55.221 54.840 -0.038 0.000 0.869 176 L CB 0.956 42.998 42.059 -0.029 0.000 1.130 176 L HN 0.153 nan 8.230 nan 0.000 0.474 177 S N 4.822 120.497 115.700 -0.042 0.000 2.462 177 S HA 0.746 5.317 4.470 0.168 0.000 0.294 177 S C -0.498 174.101 174.600 -0.002 0.000 1.144 177 S CA -0.600 57.584 58.200 -0.027 0.000 1.088 177 S CB 0.302 63.486 63.200 -0.027 0.000 1.009 177 S HN 0.477 nan 8.310 nan 0.000 0.484 178 I N 5.963 126.520 120.570 -0.022 0.000 2.509 178 I HA 0.622 4.893 4.170 0.168 0.000 0.293 178 I C -0.295 175.889 176.117 0.112 0.000 1.020 178 I CA -0.585 60.695 61.300 -0.035 0.000 1.088 178 I CB 1.523 39.388 38.000 -0.225 0.000 1.267 178 I HN 0.649 nan 8.210 nan 0.000 0.430 179 W N 3.509 124.747 121.300 -0.103 0.000 2.902 179 W HA 0.743 5.394 4.660 -0.015 0.000 0.346 179 W C -0.919 175.566 176.519 -0.057 0.000 1.139 179 W CA -1.055 56.244 57.345 -0.076 0.000 1.139 179 W CB 1.062 30.462 29.460 -0.100 0.000 1.439 179 W HN 0.519 nan 8.180 nan 0.000 0.558 180 E N 0.849 121.119 120.200 0.117 0.000 7.438 180 E HA -0.185 4.265 4.350 0.168 0.000 0.230 180 E C 1.137 177.690 176.600 -0.080 0.000 0.890 180 E CA 0.889 57.266 56.400 -0.038 0.000 1.606 180 E CB -1.007 28.529 29.700 -0.273 0.000 0.905 180 E HN 0.679 nan 8.360 nan 0.000 0.266 181 S N 1.365 117.048 115.700 -0.027 0.000 2.413 181 S HA -0.253 4.318 4.470 0.168 0.000 0.237 181 S C 1.811 176.345 174.600 -0.110 0.000 1.044 181 S CA 1.886 60.059 58.200 -0.045 0.000 1.024 181 S CB -0.216 62.987 63.200 0.005 0.000 0.829 181 S HN 0.661 nan 8.310 nan 0.000 0.475 182 G N 1.374 110.072 108.800 -0.170 0.000 2.404 182 G HA2 0.140 4.200 3.960 0.168 0.000 0.215 182 G HA3 0.140 4.200 3.960 0.168 0.000 0.215 182 G C 1.700 176.453 174.900 -0.245 0.000 1.174 182 G CA 0.804 45.750 45.100 -0.257 0.000 0.780 182 G HN 0.835 nan 8.290 nan 0.000 0.537 183 A N 0.612 123.286 122.820 -0.243 0.000 1.969 183 A HA 0.113 4.534 4.320 0.168 0.000 0.218 183 A C 2.378 179.873 177.584 -0.148 0.000 1.169 183 A CA 1.069 52.977 52.037 -0.215 0.000 0.635 183 A CB -0.301 18.520 19.000 -0.299 0.000 0.810 183 A HN 0.383 nan 8.150 nan 0.000 0.445 184 I N -0.156 120.331 120.570 -0.139 0.000 2.226 184 I HA -0.245 4.026 4.170 0.168 0.000 0.245 184 I C 2.270 178.338 176.117 -0.082 0.000 1.100 184 I CA 1.032 62.272 61.300 -0.101 0.000 1.374 184 I CB -0.329 37.615 38.000 -0.094 0.000 1.057 184 I HN 0.293 nan 8.210 nan 0.000 0.413 185 L N 0.153 121.306 121.223 -0.116 0.000 2.093 185 L HA -0.194 4.247 4.340 0.168 0.000 0.208 185 L C 2.544 179.296 176.870 -0.197 0.000 1.085 185 L CA 1.288 56.047 54.840 -0.134 0.000 0.755 185 L CB -0.580 41.404 42.059 -0.126 0.000 0.904 185 L HN 0.304 nan 8.230 nan 0.000 0.435 186 L N -0.919 120.175 121.223 -0.216 0.000 2.093 186 L HA -0.239 4.202 4.340 0.168 0.000 0.208 186 L C 2.780 179.494 176.870 -0.260 0.000 1.085 186 L CA 1.043 55.688 54.840 -0.325 0.000 0.755 186 L CB -0.751 41.174 42.059 -0.223 0.000 0.904 186 L HN 0.394 nan 8.230 nan 0.000 0.435 187 H N 0.633 119.584 119.070 -0.199 0.000 2.357 187 H HA -0.117 4.541 4.556 0.169 0.000 0.301 187 H C 2.266 177.535 175.328 -0.097 0.000 1.082 187 H CA 1.543 57.514 56.048 -0.129 0.000 1.342 187 H CB 0.157 29.858 29.762 -0.102 0.000 1.389 187 H HN 0.268 nan 8.280 nan 0.000 0.511 188 L N 0.789 122.014 121.223 0.004 0.000 2.027 188 L HA -0.152 4.289 4.340 0.168 0.000 0.206 188 L C 3.038 179.943 176.870 0.060 0.000 1.074 188 L CA 1.327 56.206 54.840 0.065 0.000 0.745 188 L CB -0.450 41.640 42.059 0.051 0.000 0.898 188 L HN 0.198 nan 8.230 nan 0.000 0.433 189 V N -2.979 116.845 119.914 -0.150 0.000 2.427 189 V HA -0.182 4.039 4.120 0.168 0.000 0.248 189 V C 1.892 177.877 176.094 -0.181 0.000 1.051 189 V CA 2.063 64.235 62.300 -0.214 0.000 1.048 189 V CB -0.991 30.515 31.823 -0.530 0.000 0.666 189 V HN 0.372 nan 8.190 nan 0.000 0.456 190 N N 0.774 119.286 118.700 -0.314 0.000 2.166 190 N HA -0.146 4.695 4.740 0.168 0.000 0.186 190 N C 1.879 177.406 175.510 0.029 0.000 1.019 190 N CA 1.797 54.783 53.050 -0.107 0.000 0.856 190 N CB -0.327 38.069 38.487 -0.152 0.000 0.993 190 N HN 0.625 nan 8.380 nan 0.000 0.426 191 K N -0.521 119.853 120.400 -0.044 0.000 2.057 191 K HA -0.165 4.256 4.320 0.168 0.000 0.206 191 K C 1.911 178.642 176.600 0.218 0.000 1.050 191 K CA 0.937 57.240 56.287 0.026 0.000 0.935 191 K CB -0.203 32.268 32.500 -0.047 0.000 0.715 191 K HN 0.222 nan 8.250 nan 0.000 0.439 192 Y N -0.044 120.394 120.300 0.230 0.000 2.181 192 Y HA -0.298 4.352 4.550 0.166 0.000 0.288 192 Y C 2.119 178.122 175.900 0.171 0.000 1.146 192 Y CA 1.888 60.103 58.100 0.192 0.000 1.164 192 Y CB -0.269 38.199 38.460 0.013 0.000 0.982 192 Y HN 0.209 nan 8.280 nan 0.000 0.515 193 Y N 1.288 121.719 120.300 0.219 0.000 2.263 193 Y HA -0.143 4.507 4.550 0.166 0.000 0.292 193 Y C 2.401 178.342 175.900 0.069 0.000 1.130 193 Y CA 1.973 60.182 58.100 0.183 0.000 1.179 193 Y CB -0.558 38.091 38.460 0.316 0.000 0.998 193 Y HN 0.111 nan 8.280 nan 0.000 0.532 194 K N 0.179 120.511 120.400 -0.113 0.000 2.283 194 K HA -0.139 4.282 4.320 0.168 0.000 0.202 194 K C 1.599 178.090 176.600 -0.182 0.000 1.048 194 K CA 1.562 57.721 56.287 -0.213 0.000 0.948 194 K CB -0.005 32.450 32.500 -0.076 0.000 0.742 194 K HN 0.483 nan 8.250 nan 0.000 0.458 195 E N -0.885 119.226 120.200 -0.149 0.000 2.166 195 E HA -0.061 4.389 4.350 0.168 0.000 0.192 195 E C 1.655 178.139 176.600 -0.195 0.000 0.967 195 E CA 1.450 57.762 56.400 -0.145 0.000 0.840 195 E CB 0.445 30.081 29.700 -0.107 0.000 0.795 195 E HN 0.431 nan 8.360 nan 0.000 0.470 196 T N -3.607 110.783 114.554 -0.273 0.000 3.015 196 T HA 0.271 4.722 4.350 0.168 0.000 0.250 196 T C 1.624 176.258 174.700 -0.110 0.000 1.057 196 T CA 0.536 62.503 62.100 -0.223 0.000 1.066 196 T CB 0.851 69.500 68.868 -0.365 0.000 0.959 196 T HN 0.253 nan 8.240 nan 0.000 0.488 197 G N 1.719 110.430 108.800 -0.147 0.000 2.179 197 G HA2 -0.267 3.794 3.960 0.168 0.000 0.260 197 G HA3 -0.267 3.794 3.960 0.168 0.000 0.260 197 G C -0.046 174.996 174.900 0.236 0.000 0.977 197 G CA 0.095 45.133 45.100 -0.104 0.000 0.641 197 G HN 0.875 nan 8.290 nan 0.000 0.533 198 N N 1.042 119.925 118.700 0.305 0.000 2.444 198 N HA 0.544 5.385 4.740 0.168 0.000 0.262 198 N C -2.125 173.706 175.510 0.535 0.000 0.974 198 N CA -2.232 51.040 53.050 0.371 0.000 0.933 198 N CB 1.915 40.559 38.487 0.262 0.000 1.137 198 N HN 0.033 nan 8.380 nan 0.000 0.498 199 P HA 0.055 nan 4.420 nan 0.000 0.226 199 P C -0.268 177.115 177.300 0.138 0.000 1.783 199 P CA -0.038 63.124 63.100 0.104 0.000 0.980 199 P CB -0.093 31.389 31.700 -0.363 0.000 1.967 200 L N 2.874 124.195 121.223 0.163 0.000 2.534 200 L HA 0.011 4.451 4.340 0.168 0.000 0.271 200 L C 1.490 178.310 176.870 -0.084 0.000 1.178 200 L CA 0.241 55.037 54.840 -0.072 0.000 0.907 200 L CB -0.140 41.669 42.059 -0.417 0.000 1.164 200 L HN 0.318 nan 8.230 nan 0.000 0.482 201 L N 3.294 124.463 121.223 -0.090 0.000 4.496 201 L HA -0.308 4.133 4.340 0.168 0.000 0.419 201 L C 0.253 177.201 176.870 0.130 0.000 1.139 201 L CA 0.800 55.600 54.840 -0.066 0.000 0.975 201 L CB -1.690 40.291 42.059 -0.130 0.000 2.099 201 L HN 0.758 nan 8.230 nan 0.000 0.818 202 W N -0.929 120.294 121.300 -0.129 0.000 4.144 202 W HA 0.619 5.382 4.660 0.173 0.000 0.424 202 W C -0.405 176.035 176.519 -0.132 0.000 1.350 202 W CA 0.171 57.450 57.345 -0.109 0.000 0.963 202 W CB 1.664 31.059 29.460 -0.107 0.000 2.002 202 W HN -0.181 nan 8.180 nan 0.000 0.639 203 S N 0.354 115.644 115.700 -0.683 0.000 2.558 203 S HA 0.103 4.673 4.470 0.168 0.000 0.277 203 S C -0.280 173.812 174.600 -0.847 0.000 1.143 203 S CA -0.110 57.706 58.200 -0.640 0.000 0.865 203 S CB 1.067 63.954 63.200 -0.521 0.000 1.102 203 S HN 0.496 nan 8.310 nan 0.000 0.454 204 D N 1.655 121.734 120.400 -0.535 0.000 2.333 204 D HA 0.072 4.813 4.640 0.168 0.000 0.208 204 D C 0.280 176.407 176.300 -0.289 0.000 0.984 204 D CA 0.229 53.966 54.000 -0.438 0.000 0.873 204 D CB -0.327 40.352 40.800 -0.202 0.000 0.935 204 D HN 0.494 nan 8.370 nan 0.000 0.521 205 D N 0.043 120.271 120.400 -0.287 0.000 2.317 205 D HA 0.051 4.791 4.640 0.168 0.000 0.252 205 D C 1.075 177.231 176.300 -0.240 0.000 1.174 205 D CA -0.532 53.347 54.000 -0.201 0.000 0.866 205 D CB 1.003 41.711 40.800 -0.153 0.000 1.127 205 D HN -0.142 nan 8.370 nan 0.000 0.467 206 L N 4.726 125.854 121.223 -0.159 0.000 2.083 206 L HA -0.042 4.399 4.340 0.168 0.000 0.209 206 L C 2.041 178.845 176.870 -0.111 0.000 1.083 206 L CA 2.129 56.891 54.840 -0.129 0.000 0.752 206 L CB -0.594 41.430 42.059 -0.059 0.000 0.899 206 L HN 0.633 nan 8.230 nan 0.000 0.433 207 A N -1.224 121.542 122.820 -0.090 0.000 1.930 207 A HA -0.189 4.232 4.320 0.168 0.000 0.217 207 A C 1.958 179.501 177.584 -0.069 0.000 1.175 207 A CA 1.799 53.799 52.037 -0.063 0.000 0.627 207 A CB -0.603 18.369 19.000 -0.047 0.000 0.815 207 A HN 0.469 nan 8.150 nan 0.000 0.443 208 D N -0.655 119.677 120.400 -0.115 0.000 2.194 208 D HA -0.063 4.677 4.640 0.168 0.000 0.204 208 D C 2.175 178.377 176.300 -0.163 0.000 0.964 208 D CA 0.927 54.859 54.000 -0.114 0.000 0.846 208 D CB -0.261 40.448 40.800 -0.152 0.000 0.962 208 D HN 0.586 nan 8.370 nan 0.000 0.490 209 Q N 0.214 119.833 119.800 -0.302 0.000 2.079 209 Q HA -0.103 4.337 4.340 0.168 0.000 0.200 209 Q C 2.252 178.240 176.000 -0.020 0.000 0.974 209 Q CA 1.524 57.081 55.803 -0.409 0.000 0.840 209 Q CB -0.030 28.365 28.738 -0.571 0.000 0.898 209 Q HN 0.285 nan 8.270 nan 0.000 0.430 210 S N 0.532 116.228 115.700 -0.007 0.000 2.368 210 S HA -0.187 4.384 4.470 0.168 0.000 0.225 210 S C 1.895 176.541 174.600 0.076 0.000 1.030 210 S CA 0.832 59.062 58.200 0.050 0.000 0.999 210 S CB -0.181 63.023 63.200 0.006 0.000 0.844 210 S HN 0.239 nan 8.310 nan 0.000 0.459 211 Q N 1.054 120.894 119.800 0.068 0.000 2.119 211 Q HA 0.167 4.608 4.340 0.168 0.000 0.201 211 Q C 2.333 178.504 176.000 0.285 0.000 0.972 211 Q CA 1.062 56.941 55.803 0.127 0.000 0.847 211 Q CB -0.549 28.277 28.738 0.148 0.000 0.903 211 Q HN 0.647 nan 8.270 nan 0.000 0.433 212 I N 0.976 121.708 120.570 0.270 0.000 2.315 212 I HA -0.282 3.989 4.170 0.168 0.000 0.248 212 I C 1.771 178.135 176.117 0.412 0.000 1.117 212 I CA 0.983 62.512 61.300 0.382 0.000 1.404 212 I CB -0.261 37.956 38.000 0.362 0.000 1.071 212 I HN 0.272 nan 8.210 nan 0.000 0.419 213 N N 0.565 119.484 118.700 0.365 0.000 2.188 213 N HA -0.138 4.702 4.740 0.168 0.000 0.184 213 N C 1.988 177.730 175.510 0.387 0.000 1.018 213 N CA 0.975 54.258 53.050 0.390 0.000 0.858 213 N CB -0.118 38.594 38.487 0.374 0.000 0.989 213 N HN 0.326 nan 8.380 nan 0.000 0.426 214 A N 0.976 123.921 122.820 0.208 0.000 1.851 214 A HA -0.161 4.260 4.320 0.168 0.000 0.216 214 A C 1.732 179.368 177.584 0.087 0.000 1.195 214 A CA 1.244 53.302 52.037 0.036 0.000 0.622 214 A CB -1.174 17.698 19.000 -0.213 0.000 0.831 214 A HN 0.426 nan 8.150 nan 0.000 0.444 215 W N -0.657 120.799 121.300 0.260 0.000 2.338 215 W HA -0.109 4.651 4.660 0.167 0.000 0.304 215 W C 2.047 178.779 176.519 0.355 0.000 1.212 215 W CA 1.004 58.572 57.345 0.371 0.000 1.264 215 W CB -0.543 29.136 29.460 0.365 0.000 1.142 215 W HN 0.370 nan 8.180 nan 0.000 0.512 216 L N -0.785 120.707 121.223 0.448 0.000 2.042 216 L HA -0.179 4.262 4.340 0.168 0.000 0.210 216 L C 2.067 178.973 176.870 0.060 0.000 1.076 216 L CA 1.867 56.822 54.840 0.192 0.000 0.749 216 L CB -1.110 41.006 42.059 0.095 0.000 0.893 216 L HN -0.045 nan 8.230 nan 0.000 0.432 217 F N -1.902 118.119 119.950 0.118 0.000 2.234 217 F HA -0.198 4.422 4.527 0.156 0.000 0.299 217 F C 2.207 178.070 175.800 0.105 0.000 1.087 217 F CA 1.464 59.506 58.000 0.070 0.000 1.340 217 F CB -0.443 38.587 39.000 0.050 0.000 1.031 217 F HN 0.171 nan 8.300 nan 0.000 0.500 218 F N 0.863 120.911 119.950 0.163 0.000 2.134 218 F HA -0.211 4.415 4.527 0.166 0.000 0.299 218 F C 2.565 178.393 175.800 0.046 0.000 1.097 218 F CA 1.623 59.681 58.000 0.097 0.000 1.264 218 F CB -0.798 38.256 39.000 0.090 0.000 1.001 218 F HN -0.076 nan 8.300 nan 0.000 0.479 219 Q N 0.346 120.065 119.800 -0.134 0.000 2.016 219 Q HA -0.168 4.272 4.340 0.168 0.000 0.200 219 Q C 2.285 178.036 176.000 -0.415 0.000 0.978 219 Q CA 2.742 58.193 55.803 -0.587 0.000 0.833 219 Q CB -0.764 27.375 28.738 -0.999 0.000 0.895 219 Q HN 0.563 nan 8.270 nan 0.000 0.427 220 T N -1.946 112.443 114.554 -0.275 0.000 2.962 220 T HA -0.051 4.400 4.350 0.168 0.000 0.270 220 T C 1.832 176.425 174.700 -0.179 0.000 1.088 220 T CA 1.548 63.505 62.100 -0.237 0.000 1.127 220 T CB -0.191 68.548 68.868 -0.216 0.000 0.883 220 T HN 0.285 nan 8.240 nan 0.000 0.493 221 S N -0.417 115.223 115.700 -0.101 0.000 2.520 221 S HA 0.456 5.027 4.470 0.168 0.000 0.219 221 S C 1.803 176.368 174.600 -0.058 0.000 1.028 221 S CA 0.164 58.341 58.200 -0.038 0.000 0.921 221 S CB 0.182 63.434 63.200 0.086 0.000 0.844 221 S HN 0.588 nan 8.310 nan 0.000 0.495 222 G N -0.342 108.376 108.800 -0.137 0.000 3.342 222 G HA2 0.273 4.333 3.960 0.168 0.000 0.252 222 G HA3 0.273 4.333 3.960 0.168 0.000 0.252 222 G C 0.656 175.394 174.900 -0.270 0.000 1.011 222 G CA -0.056 44.952 45.100 -0.154 0.000 0.869 222 G HN 0.520 nan 8.290 nan 0.000 0.514 223 H N -0.405 118.378 119.070 -0.478 0.000 2.162 223 H HA 0.277 4.933 4.556 0.167 0.000 0.228 223 H C 2.567 177.567 175.328 -0.547 0.000 0.941 223 H CA 0.813 56.566 56.048 -0.492 0.000 1.213 223 H CB 0.260 29.671 29.762 -0.584 0.000 1.318 223 H HN 0.119 nan 8.280 nan 0.000 0.496 224 A N 1.960 124.315 122.820 -0.775 0.000 1.892 224 A HA -0.107 4.314 4.320 0.168 0.000 0.218 224 A C -0.406 176.664 177.584 -0.856 0.000 1.188 224 A CA 1.953 53.173 52.037 -1.361 0.000 0.631 224 A CB -1.511 16.682 19.000 -1.345 0.000 0.822 224 A HN 0.432 nan 8.150 nan 0.000 0.447 225 P HA -0.138 nan 4.420 nan 0.000 0.215 225 P C 1.709 178.863 177.300 -0.244 0.000 1.157 225 P CA 1.183 64.109 63.100 -0.290 0.000 0.863 225 P CB -0.156 31.439 31.700 -0.176 0.000 0.787 226 M N -1.362 118.125 119.600 -0.188 0.000 2.117 226 M HA -0.106 4.475 4.480 0.168 0.000 0.262 226 M C 2.245 178.499 176.300 -0.076 0.000 1.065 226 M CA 1.671 56.945 55.300 -0.043 0.000 1.114 226 M CB -1.527 31.101 32.600 0.047 0.000 1.361 226 M HN -0.019 nan 8.290 nan 0.000 0.408 227 I N 0.025 120.481 120.570 -0.191 0.000 2.226 227 I HA -0.203 4.068 4.170 0.168 0.000 0.245 227 I C 2.577 178.706 176.117 0.020 0.000 1.100 227 I CA 1.380 62.640 61.300 -0.066 0.000 1.374 227 I CB -0.889 37.044 38.000 -0.111 0.000 1.057 227 I HN 0.341 nan 8.210 nan 0.000 0.413 228 G N -0.011 108.740 108.800 -0.082 0.000 2.432 228 G HA2 -0.212 3.849 3.960 0.168 0.000 0.219 228 G HA3 -0.212 3.849 3.960 0.168 0.000 0.219 228 G C 1.556 176.424 174.900 -0.052 0.000 1.135 228 G CA 0.403 45.497 45.100 -0.010 0.000 0.767 228 G HN 0.294 nan 8.290 nan 0.000 0.550 229 Q N 0.433 120.111 119.800 -0.202 0.000 2.187 229 Q HA 0.191 4.632 4.340 0.168 0.000 0.199 229 Q C 2.825 178.800 176.000 -0.041 0.000 0.957 229 Q CA 1.089 56.679 55.803 -0.355 0.000 0.857 229 Q CB -0.643 27.333 28.738 -1.269 0.000 0.929 229 Q HN 0.441 nan 8.270 nan 0.000 0.453 230 A N 0.915 123.774 122.820 0.066 0.000 1.898 230 A HA -0.093 4.328 4.320 0.168 0.000 0.216 230 A C 2.237 179.972 177.584 0.252 0.000 1.181 230 A CA 0.899 53.082 52.037 0.243 0.000 0.620 230 A CB -0.682 18.457 19.000 0.231 0.000 0.819 230 A HN 0.294 nan 8.150 nan 0.000 0.442 231 L N -1.512 119.876 121.223 0.274 0.000 2.046 231 L HA -0.222 4.219 4.340 0.168 0.000 0.208 231 L C 2.656 179.840 176.870 0.524 0.000 1.077 231 L CA 1.870 56.974 54.840 0.439 0.000 0.747 231 L CB -0.611 41.703 42.059 0.427 0.000 0.896 231 L HN 0.663 nan 8.230 nan 0.000 0.432 232 H N -0.295 118.922 119.070 0.245 0.000 2.290 232 H HA -0.211 4.447 4.556 0.170 0.000 0.298 232 H C 1.943 177.323 175.328 0.087 0.000 1.087 232 H CA 2.050 58.195 56.048 0.162 0.000 1.291 232 H CB -0.205 29.437 29.762 -0.201 0.000 1.369 232 H HN 0.190 nan 8.280 nan 0.000 0.492 233 F N -0.211 119.767 119.950 0.047 0.000 2.325 233 F HA 0.049 4.676 4.527 0.167 0.000 0.299 233 F C 2.791 178.561 175.800 -0.050 0.000 1.090 233 F CA 1.041 59.032 58.000 -0.016 0.000 1.392 233 F CB -0.074 38.970 39.000 0.074 0.000 1.053 233 F HN 0.127 nan 8.300 nan 0.000 0.521 234 R N -1.158 119.368 120.500 0.043 0.000 2.161 234 R HA -0.068 4.373 4.340 0.168 0.000 0.213 234 R C 0.920 176.924 176.300 -0.492 0.000 1.055 234 R CA 1.472 57.406 56.100 -0.277 0.000 0.996 234 R CB -0.045 29.949 30.300 -0.510 0.000 0.901 234 R HN 0.338 nan 8.270 nan 0.000 0.456 235 Y N -2.952 117.293 120.300 -0.091 0.000 2.494 235 Y HA 0.233 4.883 4.550 0.167 0.000 0.271 235 Y C 0.658 176.142 175.900 -0.694 0.000 1.113 235 Y CA -0.523 57.310 58.100 -0.445 0.000 1.240 235 Y CB 0.720 38.728 38.460 -0.753 0.000 1.268 235 Y HN -0.072 nan 8.280 nan 0.000 0.510 236 F N -1.897 118.020 119.950 -0.055 0.000 2.746 236 F HA 0.218 4.848 4.527 0.171 0.000 0.313 236 F C 1.002 176.611 175.800 -0.319 0.000 1.095 236 F CA -0.548 57.363 58.000 -0.149 0.000 1.224 236 F CB -0.279 38.697 39.000 -0.040 0.000 1.060 236 F HN -0.036 nan 8.300 nan 0.000 0.584 237 H N 1.004 119.723 119.070 -0.586 0.000 2.771 237 H HA 0.004 4.661 4.556 0.168 0.000 0.364 237 H C 1.520 176.766 175.328 -0.137 0.000 1.133 237 H CA 0.425 56.179 56.048 -0.490 0.000 1.423 237 H CB 1.307 30.737 29.762 -0.554 0.000 1.425 237 H HN 0.195 nan 8.280 nan 0.000 0.606 238 S N 2.275 117.727 115.700 -0.413 0.000 2.462 238 S HA -0.178 4.393 4.470 0.168 0.000 0.243 238 S C 0.420 174.905 174.600 -0.192 0.000 1.003 238 S CA 1.095 59.133 58.200 -0.269 0.000 0.970 238 S CB -0.175 62.857 63.200 -0.281 0.000 0.762 238 S HN 0.700 nan 8.310 nan 0.000 0.510 239 Q N -0.762 118.928 119.800 -0.183 0.000 2.426 239 Q HA 0.475 4.915 4.340 0.168 0.000 0.278 239 Q C -1.949 174.100 176.000 0.082 0.000 1.007 239 Q CA -1.190 54.594 55.803 -0.032 0.000 0.850 239 Q CB 1.057 29.783 28.738 -0.020 0.000 1.427 239 Q HN 0.030 nan 8.270 nan 0.000 0.391 240 K N 2.194 122.634 120.400 0.066 0.000 2.383 240 K HA 0.383 4.804 4.320 0.168 0.000 0.286 240 K C -0.627 176.044 176.600 0.118 0.000 1.051 240 K CA 0.257 56.596 56.287 0.087 0.000 0.974 240 K CB 0.362 32.884 32.500 0.036 0.000 0.968 240 K HN 0.462 nan 8.250 nan 0.000 0.475 241 I N 2.713 123.384 120.570 0.168 0.000 2.542 241 I HA 0.113 4.384 4.170 0.168 0.000 0.278 241 I C 0.966 177.119 176.117 0.061 0.000 1.069 241 I CA -0.484 60.890 61.300 0.124 0.000 1.100 241 I CB 1.612 39.720 38.000 0.180 0.000 1.204 241 I HN 0.691 nan 8.210 nan 0.000 0.470 242 A N 4.100 126.938 122.820 0.030 0.000 1.915 242 A HA -0.261 4.160 4.320 0.168 0.000 0.220 242 A C 2.438 180.006 177.584 -0.026 0.000 1.198 242 A CA 2.800 54.840 52.037 0.005 0.000 0.647 242 A CB -0.633 18.368 19.000 0.002 0.000 0.825 242 A HN 0.790 nan 8.150 nan 0.000 0.456 243 S N 0.058 115.732 115.700 -0.044 0.000 2.382 243 S HA 0.000 4.571 4.470 0.168 0.000 0.228 243 S C 2.086 176.593 174.600 -0.155 0.000 1.027 243 S CA 1.551 59.702 58.200 -0.081 0.000 0.991 243 S CB -0.792 62.365 63.200 -0.071 0.000 0.823 243 S HN 1.062 nan 8.310 nan 0.000 0.469 244 A N 1.381 124.071 122.820 -0.216 0.000 1.898 244 A HA 0.099 4.520 4.320 0.168 0.000 0.216 244 A C 2.435 179.857 177.584 -0.270 0.000 1.181 244 A CA 1.551 53.306 52.037 -0.470 0.000 0.620 244 A CB -1.069 17.350 19.000 -0.968 0.000 0.819 244 A HN 0.446 nan 8.150 nan 0.000 0.442 245 V N -0.036 119.834 119.914 -0.074 0.000 2.270 245 V HA -0.260 3.961 4.120 0.168 0.000 0.245 245 V C 2.545 178.665 176.094 0.043 0.000 1.043 245 V CA 2.291 64.634 62.300 0.073 0.000 1.014 245 V CB -0.667 31.195 31.823 0.066 0.000 0.645 245 V HN 0.788 nan 8.190 nan 0.000 0.447 246 E N 0.359 120.549 120.200 -0.016 0.000 2.118 246 E HA -0.305 4.146 4.350 0.168 0.000 0.195 246 E C 2.408 178.972 176.600 -0.060 0.000 0.992 246 E CA 1.661 58.050 56.400 -0.020 0.000 0.804 246 E CB -0.164 29.517 29.700 -0.032 0.000 0.741 246 E HN 0.493 nan 8.360 nan 0.000 0.458 247 R N -0.513 119.886 120.500 -0.168 0.000 2.094 247 R HA -0.222 4.219 4.340 0.168 0.000 0.239 247 R C 2.028 178.133 176.300 -0.326 0.000 1.137 247 R CA 2.168 58.077 56.100 -0.318 0.000 0.943 247 R CB -0.491 29.467 30.300 -0.570 0.000 0.850 247 R HN 0.312 nan 8.270 nan 0.000 0.433 248 Y N 0.380 120.670 120.300 -0.018 0.000 2.337 248 Y HA -0.100 4.551 4.550 0.168 0.000 0.293 248 Y C 2.821 178.754 175.900 0.055 0.000 1.123 248 Y CA 1.477 59.591 58.100 0.023 0.000 1.201 248 Y CB -0.262 38.228 38.460 0.050 0.000 1.011 248 Y HN 0.346 nan 8.280 nan 0.000 0.545 249 T N -2.794 111.871 114.554 0.184 0.000 2.867 249 T HA -0.159 4.292 4.350 0.168 0.000 0.268 249 T C 1.421 176.211 174.700 0.151 0.000 1.057 249 T CA 1.502 63.703 62.100 0.168 0.000 1.136 249 T CB -0.299 68.649 68.868 0.133 0.000 0.874 249 T HN 0.187 nan 8.240 nan 0.000 0.466 250 D N 1.161 121.619 120.400 0.097 0.000 2.117 250 D HA -0.054 4.687 4.640 0.168 0.000 0.198 250 D C 2.188 178.557 176.300 0.115 0.000 0.982 250 D CA 1.276 55.332 54.000 0.093 0.000 0.828 250 D CB -0.276 40.547 40.800 0.037 0.000 0.967 250 D HN 0.475 nan 8.370 nan 0.000 0.464 251 E N 0.678 120.931 120.200 0.088 0.000 2.106 251 E HA -0.098 4.353 4.350 0.168 0.000 0.192 251 E C 2.026 178.708 176.600 0.136 0.000 0.984 251 E CA 0.467 56.926 56.400 0.098 0.000 0.806 251 E CB -0.159 29.583 29.700 0.070 0.000 0.750 251 E HN -0.010 nan 8.360 nan 0.000 0.458 252 V N 0.559 120.571 119.914 0.164 0.000 2.515 252 V HA -0.185 4.036 4.120 0.168 0.000 0.250 252 V C 2.362 178.642 176.094 0.311 0.000 1.058 252 V CA 1.974 64.388 62.300 0.191 0.000 1.064 252 V CB -0.399 31.556 31.823 0.220 0.000 0.675 252 V HN 0.230 nan 8.190 nan 0.000 0.461 253 R N -0.617 120.075 120.500 0.320 0.000 2.119 253 R HA -0.043 4.398 4.340 0.168 0.000 0.222 253 R C 2.518 179.017 176.300 0.333 0.000 1.088 253 R CA 0.871 57.226 56.100 0.425 0.000 0.984 253 R CB -0.228 30.323 30.300 0.417 0.000 0.884 253 R HN 0.390 nan 8.270 nan 0.000 0.447 254 R N 0.591 121.231 120.500 0.233 0.000 2.092 254 R HA -0.082 4.359 4.340 0.168 0.000 0.231 254 R C 1.912 178.327 176.300 0.192 0.000 1.119 254 R CA 1.100 57.317 56.100 0.196 0.000 0.970 254 R CB 0.010 30.401 30.300 0.151 0.000 0.864 254 R HN 0.040 nan 8.270 nan 0.000 0.440 255 V N 0.090 120.107 119.914 0.171 0.000 2.307 255 V HA -0.241 3.980 4.120 0.168 0.000 0.245 255 V C 1.781 177.891 176.094 0.027 0.000 1.045 255 V CA 1.647 64.049 62.300 0.169 0.000 1.024 255 V CB -0.637 31.195 31.823 0.015 0.000 0.651 255 V HN 0.350 nan 8.190 nan 0.000 0.449 256 Y N 1.193 121.438 120.300 -0.093 0.000 2.333 256 Y HA -0.131 4.521 4.550 0.169 0.000 0.290 256 Y C 2.471 178.117 175.900 -0.422 0.000 1.144 256 Y CA 1.288 59.088 58.100 -0.500 0.000 1.228 256 Y CB -0.657 36.997 38.460 -1.343 0.000 0.985 256 Y HN 0.309 nan 8.280 nan 0.000 0.542 257 G N -0.707 108.117 108.800 0.041 0.000 2.402 257 G HA2 -0.214 3.847 3.960 0.168 0.000 0.216 257 G HA3 -0.214 3.847 3.960 0.168 0.000 0.216 257 G C 1.740 176.719 174.900 0.131 0.000 1.162 257 G CA 1.206 46.432 45.100 0.209 0.000 0.777 257 G HN 0.254 nan 8.290 nan 0.000 0.539 258 V N 0.680 120.677 119.914 0.138 0.000 2.255 258 V HA -0.195 4.026 4.120 0.168 0.000 0.247 258 V C 3.049 179.221 176.094 0.129 0.000 1.051 258 V CA 1.653 64.042 62.300 0.149 0.000 1.018 258 V CB -0.619 31.327 31.823 0.206 0.000 0.641 258 V HN 0.244 nan 8.190 nan 0.000 0.445 259 V N 0.019 119.967 119.914 0.056 0.000 2.332 259 V HA -0.290 3.931 4.120 0.168 0.000 0.248 259 V C 2.552 178.468 176.094 -0.297 0.000 1.055 259 V CA 2.325 64.475 62.300 -0.251 0.000 1.038 259 V CB -0.693 30.811 31.823 -0.531 0.000 0.651 259 V HN 0.627 nan 8.190 nan 0.000 0.450 260 E N 0.145 120.270 120.200 -0.125 0.000 2.058 260 E HA -0.287 4.164 4.350 0.168 0.000 0.194 260 E C 2.024 178.606 176.600 -0.031 0.000 0.997 260 E CA 1.960 58.343 56.400 -0.028 0.000 0.801 260 E CB -0.427 29.389 29.700 0.192 0.000 0.746 260 E HN 0.447 nan 8.360 nan 0.000 0.450 261 M N -0.113 119.494 119.600 0.011 0.000 2.213 261 M HA 0.009 4.590 4.480 0.168 0.000 0.263 261 M C 1.889 178.175 176.300 -0.023 0.000 1.062 261 M CA 1.869 57.178 55.300 0.015 0.000 1.105 261 M CB -0.379 32.248 32.600 0.045 0.000 1.385 261 M HN 0.192 nan 8.290 nan 0.000 0.417 262 A N -0.472 122.313 122.820 -0.058 0.000 1.930 262 A HA 0.012 4.432 4.320 0.168 0.000 0.215 262 A C 2.099 179.568 177.584 -0.192 0.000 1.176 262 A CA 1.217 53.200 52.037 -0.089 0.000 0.632 262 A CB -0.839 18.105 19.000 -0.094 0.000 0.819 262 A HN 0.538 nan 8.150 nan 0.000 0.445 263 L N -0.784 120.263 121.223 -0.294 0.000 2.156 263 L HA -0.119 4.322 4.340 0.168 0.000 0.208 263 L C 3.007 179.777 176.870 -0.167 0.000 1.095 263 L CA 0.846 55.497 54.840 -0.314 0.000 0.770 263 L CB -0.459 41.339 42.059 -0.435 0.000 0.914 263 L HN 0.436 nan 8.230 nan 0.000 0.439 264 A N -0.074 122.682 122.820 -0.107 0.000 1.898 264 A HA -0.204 4.217 4.320 0.168 0.000 0.216 264 A C 2.180 179.736 177.584 -0.047 0.000 1.181 264 A CA 1.452 53.458 52.037 -0.052 0.000 0.620 264 A CB -0.347 18.643 19.000 -0.017 0.000 0.819 264 A HN 0.370 nan 8.150 nan 0.000 0.442 265 E N -0.881 119.290 120.200 -0.048 0.000 2.110 265 E HA -0.177 4.274 4.350 0.168 0.000 0.193 265 E C 2.298 178.870 176.600 -0.046 0.000 0.988 265 E CA 1.041 57.420 56.400 -0.034 0.000 0.804 265 E CB -0.051 29.638 29.700 -0.019 0.000 0.745 265 E HN 0.466 nan 8.360 nan 0.000 0.458 266 R N 0.307 120.765 120.500 -0.070 0.000 2.081 266 R HA -0.092 4.349 4.340 0.168 0.000 0.235 266 R C 2.272 178.529 176.300 -0.071 0.000 1.131 266 R CA 1.439 57.496 56.100 -0.071 0.000 0.960 266 R CB -0.059 30.177 30.300 -0.107 0.000 0.856 266 R HN -0.028 nan 8.270 nan 0.000 0.436 267 R N 0.514 120.967 120.500 -0.078 0.000 2.115 267 R HA -0.130 4.310 4.340 0.168 0.000 0.230 267 R C 2.060 178.317 176.300 -0.072 0.000 1.111 267 R CA 1.751 57.809 56.100 -0.070 0.000 0.976 267 R CB -0.181 30.091 30.300 -0.048 0.000 0.870 267 R HN 0.348 nan 8.270 nan 0.000 0.445 268 E N 0.342 120.509 120.200 -0.055 0.000 2.038 268 E HA -0.237 4.213 4.350 0.168 0.000 0.195 268 E C 1.749 178.309 176.600 -0.067 0.000 1.000 268 E CA 1.517 57.886 56.400 -0.050 0.000 0.803 268 E CB -0.244 29.437 29.700 -0.031 0.000 0.750 268 E HN 0.444 nan 8.360 nan 0.000 0.448 269 A N 1.340 124.125 122.820 -0.058 0.000 1.902 269 A HA -0.157 4.264 4.320 0.168 0.000 0.217 269 A C 2.208 179.742 177.584 -0.083 0.000 1.181 269 A CA 1.450 53.453 52.037 -0.058 0.000 0.623 269 A CB -0.752 18.224 19.000 -0.040 0.000 0.818 269 A HN 0.408 nan 8.150 nan 0.000 0.443 270 L N 0.100 121.265 121.223 -0.097 0.000 1.955 270 L HA -0.149 4.292 4.340 0.168 0.000 0.213 270 L C 2.363 179.098 176.870 -0.224 0.000 1.072 270 L CA 2.281 57.040 54.840 -0.135 0.000 0.755 270 L CB -0.822 41.165 42.059 -0.119 0.000 0.888 270 L HN 0.151 nan 8.230 nan 0.000 0.432 271 V N -0.035 119.712 119.914 -0.277 0.000 2.363 271 V HA -0.436 3.785 4.120 0.168 0.000 0.254 271 V C 2.618 178.549 176.094 -0.271 0.000 1.074 271 V CA 2.465 64.521 62.300 -0.407 0.000 1.069 271 V CB -0.663 30.983 31.823 -0.296 0.000 0.659 271 V HN 0.520 nan 8.190 nan 0.000 0.455 272 M N -0.812 118.692 119.600 -0.161 0.000 2.059 272 M HA -0.119 4.462 4.480 0.168 0.000 0.259 272 M C 1.402 177.634 176.300 -0.112 0.000 1.072 272 M CA 1.415 56.651 55.300 -0.106 0.000 1.117 272 M CB -0.376 32.182 32.600 -0.071 0.000 1.320 272 M HN 0.423 nan 8.290 nan 0.000 0.408 296 D N 1.012 121.591 120.400 0.298 0.000 2.371 296 D HA -0.154 4.587 4.640 0.168 0.000 0.234 296 D C 0.384 176.843 176.300 0.265 0.000 1.049 296 D CA 0.231 54.364 54.000 0.221 0.000 0.907 296 D CB -0.531 40.359 40.800 0.151 0.000 0.891 296 D HN 0.268 nan 8.370 nan 0.000 0.531 297 Y N 2.999 123.363 120.300 0.107 0.000 2.903 297 Y HA -0.019 4.632 4.550 0.168 0.000 0.338 297 Y C -1.667 174.172 175.900 -0.101 0.000 1.265 297 Y CA -1.339 56.777 58.100 0.027 0.000 1.532 297 Y CB 0.271 38.731 38.460 -0.001 0.000 1.293 297 Y HN 0.009 nan 8.280 nan 0.000 0.609 298 P HA 0.098 nan 4.420 nan 0.000 0.271 298 P C -1.019 175.850 177.300 -0.717 0.000 1.226 298 P CA 0.092 62.674 63.100 -0.864 0.000 0.765 298 P CB 0.774 31.668 31.700 -1.344 0.000 0.835 299 V N 1.127 120.608 119.914 -0.722 0.000 2.975 299 V HA 0.731 4.952 4.120 0.168 0.000 0.318 299 V C -0.719 174.904 176.094 -0.784 0.000 1.077 299 V CA -0.956 61.029 62.300 -0.524 0.000 1.000 299 V CB 1.503 33.172 31.823 -0.255 0.000 1.066 299 V HN 0.537 nan 8.190 nan 0.000 0.452 300 W N 0.270 121.544 121.300 -0.043 0.000 3.118 300 W HA 0.666 5.428 4.660 0.169 0.000 0.328 300 W C 0.747 177.165 176.519 -0.168 0.000 1.239 300 W CA -0.818 56.505 57.345 -0.036 0.000 1.176 300 W CB 1.780 31.254 29.460 0.022 0.000 1.433 300 W HN 0.455 nan 8.180 nan 0.000 0.562 301 L N 1.145 122.365 121.223 -0.005 0.000 2.042 301 L HA -0.092 4.349 4.340 0.168 0.000 0.210 301 L C 0.405 177.210 176.870 -0.108 0.000 1.076 301 L CA 1.124 55.754 54.840 -0.350 0.000 0.749 301 L CB -0.654 40.909 42.059 -0.826 0.000 0.893 301 L HN 0.172 nan 8.230 nan 0.000 0.432 302 V N -1.237 118.697 119.914 0.033 0.000 2.709 302 V HA 0.522 4.743 4.120 0.168 0.000 0.308 302 V C 0.702 176.835 176.094 0.065 0.000 1.062 302 V CA -0.352 61.996 62.300 0.080 0.000 0.901 302 V CB 1.290 33.190 31.823 0.128 0.000 1.003 302 V HN 0.382 nan 8.190 nan 0.000 0.425 303 G N 2.532 111.361 108.800 0.049 0.000 2.233 303 G HA2 -0.252 3.809 3.960 0.168 0.000 0.270 303 G HA3 -0.252 3.809 3.960 0.168 0.000 0.270 303 G C 0.214 175.148 174.900 0.056 0.000 1.011 303 G CA 0.485 45.602 45.100 0.028 0.000 0.762 303 G HN 1.085 nan 8.290 nan 0.000 0.511 304 D N -1.406 119.065 120.400 0.117 0.000 2.737 304 D HA -0.211 4.530 4.640 0.168 0.000 0.233 304 D C 0.575 177.003 176.300 0.213 0.000 1.155 304 D CA 1.952 56.070 54.000 0.196 0.000 0.667 304 D CB -1.134 39.743 40.800 0.127 0.000 1.060 304 D HN 1.157 nan 8.370 nan 0.000 0.427 305 K N -0.994 119.456 120.400 0.083 0.000 2.542 305 K HA 0.535 4.956 4.320 0.168 0.000 0.259 305 K C -0.639 175.627 176.600 -0.556 0.000 0.932 305 K CA -1.130 55.052 56.287 -0.174 0.000 0.820 305 K CB 1.977 34.407 32.500 -0.116 0.000 1.345 305 K HN -0.046 nan 8.250 nan 0.000 0.432 306 L N 2.761 123.347 121.223 -1.062 0.000 2.513 306 L HA 0.213 4.653 4.340 0.168 0.000 0.272 306 L C -0.499 176.063 176.870 -0.513 0.000 1.187 306 L CA 1.352 55.446 54.840 -1.244 0.000 0.895 306 L CB 0.435 41.719 42.059 -1.292 0.000 1.147 306 L HN 0.936 nan 8.230 nan 0.000 0.483 307 T N 1.644 116.018 114.554 -0.300 0.000 2.864 307 T HA 0.404 4.855 4.350 0.168 0.000 0.289 307 T C 1.378 176.071 174.700 -0.011 0.000 1.082 307 T CA -0.210 61.843 62.100 -0.078 0.000 1.009 307 T CB 0.729 69.628 68.868 0.051 0.000 1.234 307 T HN 0.620 nan 8.240 nan 0.000 0.526 308 I N -0.785 119.818 120.570 0.055 0.000 2.700 308 I HA 0.089 4.360 4.170 0.168 0.000 0.261 308 I C 2.409 178.612 176.117 0.142 0.000 1.219 308 I CA 1.138 62.470 61.300 0.053 0.000 1.463 308 I CB -0.911 37.099 38.000 0.017 0.000 1.092 308 I HN 0.668 nan 8.210 nan 0.000 0.452 309 A N 1.826 124.779 122.820 0.222 0.000 1.898 309 A HA -0.169 4.252 4.320 0.168 0.000 0.216 309 A C 2.035 179.896 177.584 0.460 0.000 1.181 309 A CA 1.917 54.170 52.037 0.361 0.000 0.620 309 A CB -0.538 18.687 19.000 0.374 0.000 0.819 309 A HN 0.518 nan 8.150 nan 0.000 0.442 310 D N 0.135 120.747 120.400 0.353 0.000 2.103 310 D HA -0.062 4.679 4.640 0.168 0.000 0.199 310 D C 1.977 178.422 176.300 0.242 0.000 0.978 310 D CA 1.058 55.346 54.000 0.480 0.000 0.829 310 D CB -0.305 40.782 40.800 0.479 0.000 0.981 310 D HN 0.414 nan 8.370 nan 0.000 0.464 311 L N 1.278 122.559 121.223 0.096 0.000 2.187 311 L HA -0.155 4.286 4.340 0.168 0.000 0.213 311 L C 2.663 179.589 176.870 0.093 0.000 1.100 311 L CA 0.733 55.591 54.840 0.030 0.000 0.765 311 L CB -0.454 41.592 42.059 -0.022 0.000 0.904 311 L HN -0.031 nan 8.230 nan 0.000 0.437 312 A N 0.114 123.018 122.820 0.140 0.000 1.940 312 A HA -0.214 4.207 4.320 0.168 0.000 0.219 312 A C 1.935 179.560 177.584 0.068 0.000 1.176 312 A CA 1.669 53.742 52.037 0.060 0.000 0.631 312 A CB -0.737 18.231 19.000 -0.053 0.000 0.814 312 A HN 0.368 nan 8.150 nan 0.000 0.446 313 F N -0.529 119.508 119.950 0.145 0.000 2.456 313 F HA -0.022 4.608 4.527 0.172 0.000 0.298 313 F C 2.217 178.131 175.800 0.190 0.000 1.104 313 F CA 0.637 58.747 58.000 0.183 0.000 1.435 313 F CB -0.570 38.539 39.000 0.181 0.000 1.078 313 F HN -0.006 nan 8.300 nan 0.000 0.546 314 V N 1.400 121.427 119.914 0.187 0.000 2.215 314 V HA -0.295 3.926 4.120 0.168 0.000 0.249 314 V C -0.067 176.092 176.094 0.108 0.000 1.054 314 V CA 2.325 64.666 62.300 0.068 0.000 1.012 314 V CB -1.997 29.815 31.823 -0.019 0.000 0.639 314 V HN 0.184 nan 8.190 nan 0.000 0.448 315 P HA -0.178 nan 4.420 nan 0.000 0.216 315 P C 1.276 178.504 177.300 -0.119 0.000 1.153 315 P CA 1.880 64.931 63.100 -0.082 0.000 0.858 315 P CB -0.161 31.446 31.700 -0.155 0.000 0.789 316 W N -0.485 120.911 121.300 0.160 0.000 2.476 316 W HA 0.039 4.798 4.660 0.165 0.000 0.281 316 W C 2.190 178.879 176.519 0.283 0.000 1.230 316 W CA 0.683 58.148 57.345 0.199 0.000 1.287 316 W CB -1.518 28.079 29.460 0.228 0.000 1.108 316 W HN -0.018 nan 8.180 nan 0.000 0.567 317 N N 0.514 119.537 118.700 0.538 0.000 2.137 317 N HA -0.195 4.646 4.740 0.168 0.000 0.190 317 N C 1.124 176.800 175.510 0.277 0.000 1.017 317 N CA 1.256 54.592 53.050 0.476 0.000 0.859 317 N CB -0.322 38.387 38.487 0.369 0.000 1.002 317 N HN 0.142 nan 8.380 nan 0.000 0.428 318 N N 0.477 119.279 118.700 0.170 0.000 2.515 318 N HA -0.049 4.792 4.740 0.168 0.000 0.185 318 N C 1.278 176.837 175.510 0.082 0.000 1.109 318 N CA 0.535 53.639 53.050 0.090 0.000 0.903 318 N CB 0.345 38.838 38.487 0.010 0.000 0.969 318 N HN 0.280 nan 8.380 nan 0.000 0.450 319 V N -2.447 117.543 119.914 0.126 0.000 3.528 319 V HA 0.152 4.373 4.120 0.168 0.000 0.294 319 V C 1.739 177.945 176.094 0.186 0.000 1.404 319 V CA -0.039 62.332 62.300 0.117 0.000 1.065 319 V CB -0.382 31.480 31.823 0.066 0.000 0.904 319 V HN 0.014 nan 8.190 nan 0.000 0.435 320 V N 0.036 120.087 119.914 0.229 0.000 3.078 320 V HA -0.107 4.114 4.120 0.168 0.000 0.265 320 V C 2.160 178.362 176.094 0.178 0.000 1.122 320 V CA 1.860 64.301 62.300 0.235 0.000 1.141 320 V CB -1.178 30.798 31.823 0.255 0.000 0.735 320 V HN 0.689 nan 8.190 nan 0.000 0.498 321 D N 0.324 120.811 120.400 0.146 0.000 2.269 321 D HA -0.174 4.567 4.640 0.168 0.000 0.208 321 D C 2.064 178.447 176.300 0.139 0.000 0.963 321 D CA 0.805 54.876 54.000 0.118 0.000 0.864 321 D CB -0.517 40.337 40.800 0.089 0.000 0.936 321 D HN 0.366 nan 8.370 nan 0.000 0.505 322 R N 0.364 120.967 120.500 0.170 0.000 2.235 322 R HA 0.082 4.523 4.340 0.168 0.000 0.213 322 R C 1.864 178.356 176.300 0.320 0.000 1.059 322 R CA 0.681 56.922 56.100 0.235 0.000 0.997 322 R CB -0.127 30.305 30.300 0.219 0.000 0.884 322 R HN 0.492 nan 8.270 nan 0.000 0.462 323 I N -4.437 116.275 120.570 0.238 0.000 3.974 323 I HA 0.393 4.664 4.170 0.168 0.000 0.334 323 I C 0.667 176.864 176.117 0.134 0.000 1.437 323 I CA 0.330 61.742 61.300 0.187 0.000 1.113 323 I CB 0.805 38.924 38.000 0.198 0.000 1.063 323 I HN 0.074 nan 8.210 nan 0.000 0.400 324 G N 2.280 111.157 108.800 0.127 0.000 2.144 324 G HA2 -0.187 3.874 3.960 0.168 0.000 0.218 324 G HA3 -0.187 3.874 3.960 0.168 0.000 0.218 324 G C -0.088 174.867 174.900 0.092 0.000 0.988 324 G CA -0.169 44.987 45.100 0.094 0.000 0.659 324 G HN 0.415 nan 8.290 nan 0.000 0.522 325 I N 1.333 121.973 120.570 0.117 0.000 2.312 325 I HA 0.245 4.516 4.170 0.168 0.000 0.290 325 I C 0.395 176.559 176.117 0.079 0.000 1.008 325 I CA -0.508 60.864 61.300 0.120 0.000 1.226 325 I CB 1.480 39.584 38.000 0.174 0.000 1.371 325 I HN 0.218 nan 8.210 nan 0.000 0.468 326 N N 6.812 125.533 118.700 0.035 0.000 2.558 326 N HA 0.289 5.130 4.740 0.168 0.000 0.233 326 N C 1.093 176.598 175.510 -0.008 0.000 1.038 326 N CA -0.343 52.706 53.050 -0.001 0.000 0.934 326 N CB 0.722 39.181 38.487 -0.045 0.000 1.175 326 N HN 0.618 nan 8.380 nan 0.000 0.512 327 I N 2.881 123.486 120.570 0.059 0.000 2.151 327 I HA -0.340 3.930 4.170 0.168 0.000 0.243 327 I C 2.547 178.694 176.117 0.049 0.000 1.080 327 I CA 1.280 62.669 61.300 0.148 0.000 1.339 327 I CB -0.177 37.942 38.000 0.198 0.000 1.039 327 I HN 0.617 nan 8.210 nan 0.000 0.409 328 K N 1.190 121.480 120.400 -0.183 0.000 2.089 328 K HA -0.224 4.197 4.320 0.168 0.000 0.210 328 K C 2.031 178.421 176.600 -0.350 0.000 1.048 328 K CA 1.801 57.681 56.287 -0.679 0.000 0.926 328 K CB -0.075 31.882 32.500 -0.905 0.000 0.714 328 K HN 0.312 nan 8.250 nan 0.000 0.448 329 I N 0.183 120.613 120.570 -0.235 0.000 2.385 329 I HA -0.156 4.115 4.170 0.168 0.000 0.244 329 I C 2.032 178.011 176.117 -0.231 0.000 1.089 329 I CA 0.933 62.117 61.300 -0.194 0.000 1.410 329 I CB -0.110 37.796 38.000 -0.158 0.000 1.117 329 I HN 0.209 nan 8.210 nan 0.000 0.429 330 E N 0.479 120.481 120.200 -0.330 0.000 2.152 330 E HA -0.080 4.371 4.350 0.168 0.000 0.192 330 E C -0.256 175.735 176.600 -1.014 0.000 0.983 330 E CA 1.051 57.025 56.400 -0.710 0.000 0.818 330 E CB 0.154 29.297 29.700 -0.928 0.000 0.758 330 E HN 0.340 nan 8.360 nan 0.000 0.467 331 F N -0.566 119.385 119.950 0.002 0.000 2.809 331 F HA 0.278 4.906 4.527 0.170 0.000 0.369 331 F C -2.187 173.661 175.800 0.081 0.000 1.225 331 F CA -2.266 55.762 58.000 0.046 0.000 1.201 331 F CB 1.571 40.613 39.000 0.069 0.000 1.527 331 F HN -0.167 nan 8.300 nan 0.000 0.565 332 P HA -0.221 nan 4.420 nan 0.000 0.214 332 P C 1.608 179.044 177.300 0.226 0.000 1.169 332 P CA 1.744 64.941 63.100 0.162 0.000 0.908 332 P CB 0.395 32.147 31.700 0.087 0.000 0.791 333 E N -0.576 119.721 120.200 0.162 0.000 2.085 333 E HA -0.123 4.328 4.350 0.168 0.000 0.194 333 E C 2.135 178.825 176.600 0.150 0.000 0.994 333 E CA 1.038 57.502 56.400 0.106 0.000 0.801 333 E CB -1.103 28.606 29.700 0.014 0.000 0.743 333 E HN 0.075 nan 8.360 nan 0.000 0.453 334 V N 1.107 121.144 119.914 0.206 0.000 2.332 334 V HA -0.277 3.944 4.120 0.168 0.000 0.248 334 V C 2.214 178.573 176.094 0.441 0.000 1.055 334 V CA 1.863 64.361 62.300 0.329 0.000 1.038 334 V CB -0.706 31.328 31.823 0.352 0.000 0.651 334 V HN 0.226 nan 8.190 nan 0.000 0.450 335 Y N 1.335 121.771 120.300 0.227 0.000 2.081 335 Y HA -0.300 4.350 4.550 0.168 0.000 0.280 335 Y C 2.533 178.514 175.900 0.134 0.000 1.163 335 Y CA 2.039 60.235 58.100 0.160 0.000 1.135 335 Y CB -0.379 38.142 38.460 0.102 0.000 0.970 335 Y HN 0.172 nan 8.280 nan 0.000 0.498 336 K N -1.290 119.134 120.400 0.041 0.000 2.057 336 K HA -0.255 4.166 4.320 0.168 0.000 0.207 336 K C 1.953 178.571 176.600 0.029 0.000 1.049 336 K CA 1.679 57.924 56.287 -0.071 0.000 0.931 336 K CB -0.777 31.754 32.500 0.052 0.000 0.714 336 K HN 0.531 nan 8.250 nan 0.000 0.440 337 W N 2.038 123.278 121.300 -0.101 0.000 2.342 337 W HA -0.201 4.558 4.660 0.166 0.000 0.297 337 W C 1.688 178.189 176.519 -0.031 0.000 1.213 337 W CA 2.023 59.288 57.345 -0.133 0.000 1.251 337 W CB -0.463 28.915 29.460 -0.137 0.000 1.136 337 W HN -0.054 nan 8.180 nan 0.000 0.526 338 T N 0.133 114.691 114.554 0.006 0.000 2.942 338 T HA -0.118 4.332 4.350 0.168 0.000 0.265 338 T C 1.697 176.293 174.700 -0.172 0.000 1.062 338 T CA 1.410 63.411 62.100 -0.165 0.000 1.139 338 T CB -0.267 68.588 68.868 -0.021 0.000 0.883 338 T HN 0.112 nan 8.240 nan 0.000 0.468 339 K N 0.416 120.660 120.400 -0.260 0.000 2.009 339 K HA -0.163 4.257 4.320 0.168 0.000 0.210 339 K C 2.381 178.861 176.600 -0.200 0.000 1.049 339 K CA 1.335 57.434 56.287 -0.314 0.000 0.929 339 K CB -0.207 31.999 32.500 -0.490 0.000 0.714 339 K HN 0.380 nan 8.250 nan 0.000 0.440 340 H N 0.086 119.074 119.070 -0.138 0.000 2.390 340 H HA -0.147 4.510 4.556 0.168 0.000 0.298 340 H C 2.122 177.458 175.328 0.013 0.000 1.106 340 H CA 1.755 57.767 56.048 -0.060 0.000 1.297 340 H CB -0.037 29.668 29.762 -0.095 0.000 1.375 340 H HN 0.277 nan 8.280 nan 0.000 0.509 341 M N -0.643 119.015 119.600 0.097 0.000 2.193 341 M HA -0.088 4.492 4.480 0.168 0.000 0.265 341 M C 2.463 178.753 176.300 -0.016 0.000 1.071 341 M CA 1.076 56.398 55.300 0.038 0.000 1.140 341 M CB -0.138 32.411 32.600 -0.084 0.000 1.369 341 M HN 0.139 nan 8.290 nan 0.000 0.423 342 M N -0.709 118.859 119.600 -0.052 0.000 2.358 342 M HA -0.167 4.414 4.480 0.168 0.000 0.264 342 M C 2.030 178.307 176.300 -0.039 0.000 1.064 342 M CA 1.459 56.727 55.300 -0.054 0.000 1.093 342 M CB -0.405 32.153 32.600 -0.069 0.000 1.401 342 M HN 0.203 nan 8.290 nan 0.000 0.440 343 R N -0.016 120.465 120.500 -0.031 0.000 2.153 343 R HA 0.061 4.502 4.340 0.168 0.000 0.218 343 R C 0.363 176.665 176.300 0.003 0.000 1.072 343 R CA 0.253 56.341 56.100 -0.020 0.000 0.990 343 R CB 0.093 30.377 30.300 -0.027 0.000 0.889 343 R HN 0.362 nan 8.270 nan 0.000 0.452 344 R N 1.061 121.572 120.500 0.018 0.000 2.585 344 R HA -0.028 4.413 4.340 0.168 0.000 0.275 344 R C -1.914 174.388 176.300 0.003 0.000 1.018 344 R CA -1.099 55.011 56.100 0.016 0.000 1.072 344 R CB -0.042 30.264 30.300 0.011 0.000 0.953 344 R HN -0.023 nan 8.270 nan 0.000 0.419 345 P HA -0.295 nan 4.420 nan 0.000 0.213 345 P C 1.074 178.380 177.300 0.011 0.000 1.176 345 P CA 1.973 65.076 63.100 0.006 0.000 0.919 345 P CB 0.080 31.783 31.700 0.005 0.000 0.791 346 A N -0.862 121.962 122.820 0.007 0.000 1.948 346 A HA -0.205 4.216 4.320 0.168 0.000 0.220 346 A C 2.317 179.921 177.584 0.033 0.000 1.177 346 A CA 2.171 54.221 52.037 0.021 0.000 0.636 346 A CB -1.836 17.163 19.000 -0.002 0.000 0.815 346 A HN 0.051 nan 8.150 nan 0.000 0.449 347 V N 0.214 120.135 119.914 0.012 0.000 2.295 347 V HA -0.297 3.924 4.120 0.168 0.000 0.246 347 V C 2.415 178.518 176.094 0.015 0.000 1.049 347 V CA 2.119 64.426 62.300 0.011 0.000 1.024 347 V CB -0.820 30.997 31.823 -0.011 0.000 0.648 347 V HN 0.593 nan 8.190 nan 0.000 0.447 348 I N -0.040 120.533 120.570 0.006 0.000 2.163 348 I HA -0.280 3.991 4.170 0.168 0.000 0.243 348 I C 2.600 178.731 176.117 0.023 0.000 1.085 348 I CA 1.837 63.136 61.300 -0.000 0.000 1.347 348 I CB -0.440 37.559 38.000 -0.002 0.000 1.044 348 I HN 0.239 nan 8.210 nan 0.000 0.408 349 K N 1.437 121.863 120.400 0.044 0.000 2.103 349 K HA -0.147 4.274 4.320 0.168 0.000 0.207 349 K C 2.026 178.700 176.600 0.122 0.000 1.048 349 K CA 1.740 58.068 56.287 0.068 0.000 0.930 349 K CB -0.358 32.181 32.500 0.065 0.000 0.716 349 K HN 0.325 nan 8.250 nan 0.000 0.444 350 A N -0.057 122.854 122.820 0.151 0.000 1.897 350 A HA 0.008 4.429 4.320 0.168 0.000 0.215 350 A C 0.701 178.451 177.584 0.276 0.000 1.181 350 A CA 0.781 52.972 52.037 0.257 0.000 0.620 350 A CB -0.359 18.782 19.000 0.235 0.000 0.821 350 A HN 0.211 nan 8.150 nan 0.000 0.443 351 L N 1.486 122.751 121.223 0.069 0.000 2.436 351 L HA 0.214 4.655 4.340 0.168 0.000 0.244 351 L C 0.712 177.511 176.870 -0.120 0.000 1.396 351 L CA 0.879 55.611 54.840 -0.181 0.000 1.217 351 L CB -1.518 40.417 42.059 -0.207 0.000 1.420 351 L HN 0.317 nan 8.230 nan 0.000 0.434 352 R N 0.000 120.534 120.500 0.056 0.000 2.786 352 R HA 0.000 4.441 4.340 0.168 0.000 0.208 352 R CA 0.000 56.155 56.100 0.091 0.000 0.921 352 R CB 0.000 30.363 30.300 0.105 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535