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 1s2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 0.722 121.115 120.400 -0.011 0.000 2.491 2 K HA 0.582 4.821 4.320 -0.135 0.000 0.279 2 K C 0.074 176.673 176.600 -0.002 0.000 1.026 2 K CA 0.714 56.996 56.287 -0.008 0.000 1.070 2 K CB -0.874 31.623 32.500 -0.005 0.000 0.887 2 K HN 0.999 nan 8.250 nan 0.000 0.481 3 A N 1.739 124.560 122.820 0.002 0.000 2.327 3 A HA 0.615 4.854 4.320 -0.135 0.000 0.283 3 A C 1.760 179.350 177.584 0.011 0.000 1.127 3 A CA 0.115 52.157 52.037 0.009 0.000 0.810 3 A CB 0.663 19.673 19.000 0.017 0.000 1.066 3 A HN 1.769 nan 8.150 nan 0.000 0.492 4 V N 2.263 122.183 119.914 0.011 0.000 2.515 4 V HA 0.217 4.256 4.120 -0.135 0.000 0.250 4 V C 0.984 177.087 176.094 0.014 0.000 1.058 4 V CA 2.596 64.902 62.300 0.010 0.000 1.064 4 V CB -1.152 30.676 31.823 0.009 0.000 0.675 4 V HN 1.412 nan 8.190 nan 0.000 0.461 5 V N -5.466 114.459 119.914 0.018 0.000 3.049 5 V HA 0.722 4.761 4.120 -0.135 0.000 0.309 5 V C -3.183 172.930 176.094 0.031 0.000 1.148 5 V CA -2.888 59.426 62.300 0.023 0.000 0.990 5 V CB 1.228 33.063 31.823 0.021 0.000 1.039 5 V HN 0.145 nan 8.190 nan 0.000 0.430 6 P HA 0.218 nan 4.420 nan 0.000 0.262 6 P C 0.657 177.991 177.300 0.055 0.000 1.182 6 P CA 0.752 63.884 63.100 0.053 0.000 0.761 6 P CB 0.650 32.383 31.700 0.055 0.000 0.795 7 T N -1.174 113.420 114.554 0.067 0.000 2.975 7 T HA 0.215 4.484 4.350 -0.135 0.000 0.261 7 T C 0.957 175.708 174.700 0.086 0.000 0.984 7 T CA -0.088 62.051 62.100 0.066 0.000 0.911 7 T CB -0.304 68.598 68.868 0.056 0.000 1.127 7 T HN 0.386 nan 8.240 nan 0.000 0.514 8 G N 1.891 110.758 108.800 0.112 0.000 2.335 8 G HA2 0.425 4.304 3.960 -0.135 0.000 0.268 8 G HA3 0.425 4.304 3.960 -0.135 0.000 0.268 8 G C -0.634 174.302 174.900 0.060 0.000 1.228 8 G CA -0.514 44.662 45.100 0.127 0.000 0.968 8 G HN 0.434 nan 8.290 nan 0.000 0.459 9 K N 3.394 123.837 120.400 0.071 0.000 2.449 9 K HA 0.252 4.490 4.320 -0.135 0.000 0.257 9 K C -0.442 176.192 176.600 0.056 0.000 0.989 9 K CA -0.780 55.560 56.287 0.089 0.000 0.916 9 K CB 1.728 34.303 32.500 0.125 0.000 1.136 9 K HN 0.274 nan 8.250 nan 0.000 0.439 10 I N 2.971 123.518 120.570 -0.040 0.000 2.365 10 I HA 0.110 4.199 4.170 -0.135 0.000 0.291 10 I C -0.156 175.982 176.117 0.034 0.000 1.004 10 I CA -0.690 60.558 61.300 -0.086 0.000 1.311 10 I CB 0.069 37.883 38.000 -0.310 0.000 1.401 10 I HN 0.534 nan 8.210 nan 0.000 0.491 11 Y N 7.213 127.492 120.300 -0.036 0.000 2.434 11 Y HA 0.409 4.887 4.550 -0.120 0.000 0.341 11 Y C -0.478 175.326 175.900 -0.159 0.000 0.965 11 Y CA -0.932 57.166 58.100 -0.004 0.000 1.205 11 Y CB 1.133 39.590 38.460 -0.004 0.000 1.121 11 Y HN 0.480 nan 8.280 nan 0.000 0.507 12 L N 7.292 128.226 121.223 -0.481 0.000 2.356 12 L HA 0.527 4.786 4.340 -0.135 0.000 0.282 12 L C 0.387 176.955 176.870 -0.503 0.000 1.132 12 L CA 0.011 54.629 54.840 -0.370 0.000 0.923 12 L CB -0.216 41.766 42.059 -0.129 0.000 1.278 12 L HN 0.770 nan 8.230 nan 0.000 0.436 13 G N 2.673 111.037 108.800 -0.728 0.000 2.395 13 G HA2 0.521 4.400 3.960 -0.135 0.000 0.283 13 G HA3 0.521 4.400 3.960 -0.135 0.000 0.283 13 G C -0.850 174.114 174.900 0.107 0.000 1.178 13 G CA -0.028 44.834 45.100 -0.398 0.000 0.837 13 G HN 0.721 nan 8.290 nan 0.000 0.518 14 S N 1.933 117.800 115.700 0.278 0.000 2.608 14 S HA 0.549 4.938 4.470 -0.135 0.000 0.285 14 S C -3.054 171.745 174.600 0.331 0.000 1.108 14 S CA -0.774 57.636 58.200 0.351 0.000 0.858 14 S CB 1.616 65.051 63.200 0.392 0.000 1.077 14 S HN 0.355 nan 8.310 nan 0.000 0.450 15 P HA 0.492 nan 4.420 nan 0.000 0.274 15 P C -0.773 176.402 177.300 -0.209 0.000 1.260 15 P CA -0.089 63.067 63.100 0.094 0.000 0.793 15 P CB 0.176 31.966 31.700 0.149 0.000 1.048 16 F N 0.239 119.427 119.950 -1.271 0.000 2.598 16 F HA 0.237 4.684 4.527 -0.134 0.000 0.397 16 F C -0.673 174.315 175.800 -1.354 0.000 1.402 16 F CA -0.119 57.154 58.000 -1.212 0.000 1.072 16 F CB -0.292 37.707 39.000 -1.669 0.000 2.048 16 F HN 0.178 nan 8.300 nan 0.000 0.492 17 Y N -1.285 118.875 120.300 -0.234 0.000 2.638 17 Y HA 0.326 4.794 4.550 -0.137 0.000 0.275 17 Y C 1.449 177.221 175.900 -0.212 0.000 1.122 17 Y CA 0.297 58.278 58.100 -0.199 0.000 1.266 17 Y CB -0.534 37.874 38.460 -0.086 0.000 1.317 17 Y HN 0.099 nan 8.280 nan 0.000 0.501 18 S N 1.183 116.826 115.700 -0.095 0.000 2.610 18 S HA 0.104 4.493 4.470 -0.135 0.000 0.273 18 S C 0.550 175.033 174.600 -0.195 0.000 1.274 18 S CA -0.524 57.615 58.200 -0.101 0.000 1.023 18 S CB 1.138 64.314 63.200 -0.039 0.000 0.962 18 S HN 0.214 nan 8.310 nan 0.000 0.523 19 D N 1.912 122.221 120.400 -0.153 0.000 2.117 19 D HA -0.102 4.456 4.640 -0.135 0.000 0.197 19 D C 2.180 178.387 176.300 -0.155 0.000 0.987 19 D CA 1.734 55.635 54.000 -0.165 0.000 0.829 19 D CB -0.627 40.107 40.800 -0.110 0.000 0.961 19 D HN 0.741 nan 8.370 nan 0.000 0.460 20 A N 1.079 123.828 122.820 -0.118 0.000 1.902 20 A HA -0.231 4.008 4.320 -0.135 0.000 0.217 20 A C 2.175 179.665 177.584 -0.158 0.000 1.181 20 A CA 1.372 53.341 52.037 -0.112 0.000 0.623 20 A CB -0.572 18.382 19.000 -0.075 0.000 0.818 20 A HN 0.220 nan 8.150 nan 0.000 0.443 21 Q N -0.418 119.285 119.800 -0.161 0.000 2.050 21 Q HA -0.205 4.054 4.340 -0.135 0.000 0.202 21 Q C 2.278 178.195 176.000 -0.138 0.000 0.980 21 Q CA 1.697 57.405 55.803 -0.158 0.000 0.840 21 Q CB -0.280 28.379 28.738 -0.132 0.000 0.898 21 Q HN 0.834 nan 8.270 nan 0.000 0.424 22 R N 0.737 121.087 120.500 -0.251 0.000 2.148 22 R HA -0.086 4.173 4.340 -0.135 0.000 0.227 22 R C 1.568 177.812 176.300 -0.093 0.000 1.103 22 R CA 1.282 57.245 56.100 -0.228 0.000 0.983 22 R CB -0.285 29.605 30.300 -0.684 0.000 0.874 22 R HN 0.317 nan 8.270 nan 0.000 0.451 23 E N 1.184 121.310 120.200 -0.123 0.000 2.107 23 E HA -0.091 4.178 4.350 -0.135 0.000 0.191 23 E C 2.119 178.686 176.600 -0.054 0.000 0.982 23 E CA 0.825 57.176 56.400 -0.082 0.000 0.809 23 E CB -0.001 29.653 29.700 -0.076 0.000 0.756 23 E HN 0.390 nan 8.360 nan 0.000 0.459 24 R N 0.759 121.196 120.500 -0.105 0.000 2.075 24 R HA -0.069 4.190 4.340 -0.135 0.000 0.232 24 R C 2.414 178.738 176.300 0.040 0.000 1.126 24 R CA 1.141 57.186 56.100 -0.092 0.000 0.963 24 R CB -0.324 29.623 30.300 -0.589 0.000 0.858 24 R HN 0.086 nan 8.270 nan 0.000 0.435 25 A N 1.519 124.313 122.820 -0.042 0.000 1.883 25 A HA -0.158 4.081 4.320 -0.135 0.000 0.217 25 A C 2.424 179.871 177.584 -0.229 0.000 1.186 25 A CA 1.796 53.739 52.037 -0.157 0.000 0.624 25 A CB -0.878 18.013 19.000 -0.181 0.000 0.822 25 A HN 0.397 nan 8.150 nan 0.000 0.444 26 A N -0.062 122.671 122.820 -0.145 0.000 1.873 26 A HA -0.250 3.989 4.320 -0.135 0.000 0.218 26 A C 2.105 179.610 177.584 -0.132 0.000 1.193 26 A CA 2.632 54.584 52.037 -0.141 0.000 0.629 26 A CB -0.537 18.414 19.000 -0.082 0.000 0.826 26 A HN 0.520 nan 8.150 nan 0.000 0.447 27 K N -0.077 120.268 120.400 -0.091 0.000 2.057 27 K HA -0.024 4.215 4.320 -0.135 0.000 0.207 27 K C 2.007 178.454 176.600 -0.254 0.000 1.049 27 K CA 1.666 57.851 56.287 -0.171 0.000 0.931 27 K CB -0.521 31.889 32.500 -0.150 0.000 0.714 27 K HN 0.348 nan 8.250 nan 0.000 0.440 28 A N 1.023 123.812 122.820 -0.052 0.000 1.883 28 A HA -0.213 4.026 4.320 -0.135 0.000 0.217 28 A C 1.960 179.490 177.584 -0.089 0.000 1.186 28 A CA 1.975 54.036 52.037 0.039 0.000 0.624 28 A CB -0.505 18.635 19.000 0.233 0.000 0.822 28 A HN 0.378 nan 8.150 nan 0.000 0.444 29 K N -0.328 119.974 120.400 -0.162 0.000 2.032 29 K HA -0.187 4.051 4.320 -0.135 0.000 0.209 29 K C 1.994 178.512 176.600 -0.138 0.000 1.048 29 K CA 1.733 57.911 56.287 -0.183 0.000 0.927 29 K CB -0.241 32.116 32.500 -0.237 0.000 0.712 29 K HN 0.658 nan 8.250 nan 0.000 0.441 30 E N 0.876 120.992 120.200 -0.140 0.000 2.051 30 E HA -0.185 4.084 4.350 -0.135 0.000 0.192 30 E C 2.147 178.683 176.600 -0.106 0.000 0.991 30 E CA 1.060 57.390 56.400 -0.118 0.000 0.799 30 E CB -0.155 29.470 29.700 -0.126 0.000 0.748 30 E HN 0.221 nan 8.360 nan 0.000 0.449 31 L N 0.684 121.823 121.223 -0.140 0.000 2.017 31 L HA -0.196 4.063 4.340 -0.135 0.000 0.208 31 L C 2.542 179.399 176.870 -0.020 0.000 1.073 31 L CA 0.938 55.718 54.840 -0.101 0.000 0.745 31 L CB -0.416 41.542 42.059 -0.168 0.000 0.894 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 L N -0.286 120.925 121.223 -0.019 0.000 2.079 32 L HA -0.213 4.046 4.340 -0.135 0.000 0.210 32 L C 2.833 179.693 176.870 -0.016 0.000 1.081 32 L CA 1.062 55.903 54.840 0.001 0.000 0.752 32 L CB -0.752 41.264 42.059 -0.073 0.000 0.896 32 L HN 0.270 nan 8.230 nan 0.000 0.433 33 A N -0.087 122.707 122.820 -0.044 0.000 2.019 33 A HA -0.191 4.048 4.320 -0.135 0.000 0.219 33 A C 2.163 179.740 177.584 -0.011 0.000 1.164 33 A CA 1.444 53.459 52.037 -0.038 0.000 0.644 33 A CB -0.274 18.694 19.000 -0.052 0.000 0.805 33 A HN 0.358 nan 8.150 nan 0.000 0.449 34 K N -0.212 120.188 120.400 -0.001 0.000 2.404 34 K HA 0.045 4.284 4.320 -0.135 0.000 0.194 34 K C 0.078 176.703 176.600 0.042 0.000 1.023 34 K CA -0.219 56.076 56.287 0.013 0.000 1.094 34 K CB 0.056 32.558 32.500 0.002 0.000 0.841 34 K HN 0.289 nan 8.250 nan 0.000 0.523 35 N N 1.827 120.568 118.700 0.069 0.000 2.420 35 N HA 0.086 4.745 4.740 -0.135 0.000 0.249 35 N C -2.244 173.325 175.510 0.097 0.000 1.033 35 N CA -1.870 51.251 53.050 0.117 0.000 0.944 35 N CB 1.538 40.162 38.487 0.228 0.000 1.113 35 N HN -0.156 nan 8.380 nan 0.000 0.502 36 P HA -0.050 nan 4.420 nan 0.000 0.228 36 P C 0.909 178.253 177.300 0.073 0.000 1.151 36 P CA 0.838 63.974 63.100 0.060 0.000 0.770 36 P CB 0.254 31.979 31.700 0.043 0.000 0.786 37 S N -1.806 113.961 115.700 0.112 0.000 2.593 37 S HA 0.112 4.501 4.470 -0.135 0.000 0.217 37 S C 0.685 175.375 174.600 0.151 0.000 0.966 37 S CA -0.164 58.113 58.200 0.128 0.000 0.914 37 S CB -0.722 62.568 63.200 0.151 0.000 0.776 37 S HN 0.023 nan 8.310 nan 0.000 0.523 38 I N 1.731 122.375 120.570 0.123 0.000 2.331 38 I HA 0.429 4.518 4.170 -0.135 0.000 0.292 38 I C 1.098 177.244 176.117 0.049 0.000 0.998 38 I CA -0.521 60.815 61.300 0.061 0.000 1.267 38 I CB 1.627 39.618 38.000 -0.015 0.000 1.386 38 I HN 0.226 nan 8.210 nan 0.000 0.476 39 A N 5.708 128.565 122.820 0.061 0.000 2.044 39 A HA 0.091 4.330 4.320 -0.135 0.000 0.213 39 A C 0.665 178.334 177.584 0.143 0.000 1.169 39 A CA 0.909 52.996 52.037 0.083 0.000 0.724 39 A CB 0.166 19.214 19.000 0.080 0.000 0.840 39 A HN 0.797 nan 8.150 nan 0.000 0.463 40 H N -1.600 117.467 119.070 -0.005 0.000 3.068 40 H HA 0.494 4.968 4.556 -0.137 0.000 0.342 40 H C -2.490 172.830 175.328 -0.013 0.000 1.284 40 H CA -0.324 55.725 56.048 0.002 0.000 1.181 40 H CB 1.652 31.429 29.762 0.024 0.000 1.898 40 H HN -0.025 nan 8.280 nan 0.000 0.540 41 V N 4.793 124.242 119.914 -0.774 0.000 2.638 41 V HA 0.292 4.330 4.120 -0.135 0.000 0.306 41 V C -0.859 174.904 176.094 -0.552 0.000 1.052 41 V CA -0.722 61.282 62.300 -0.493 0.000 0.885 41 V CB 1.825 33.458 31.823 -0.318 0.000 0.999 41 V HN 0.538 nan 8.190 nan 0.000 0.424 42 F N 5.898 125.650 119.950 -0.331 0.000 2.467 42 F HA 0.733 5.182 4.527 -0.130 0.000 0.336 42 F C -1.213 174.480 175.800 -0.178 0.000 1.123 42 F CA -1.107 56.802 58.000 -0.152 0.000 0.964 42 F CB 1.414 40.447 39.000 0.056 0.000 1.136 42 F HN 0.429 nan 8.300 nan 0.000 0.447 43 F N 9.850 129.167 119.950 -1.055 0.000 2.403 43 F HA 0.487 4.933 4.527 -0.135 0.000 0.355 43 F C -1.752 173.344 175.800 -1.173 0.000 1.119 43 F CA -2.959 54.509 58.000 -0.888 0.000 1.007 43 F CB 1.286 39.960 39.000 -0.543 0.000 1.194 43 F HN 0.342 nan 8.300 nan 0.000 0.443 44 P HA -0.251 nan 4.420 nan 0.000 0.217 44 P C 1.070 177.706 177.300 -1.107 0.000 1.148 44 P CA 1.778 64.207 63.100 -1.118 0.000 0.834 44 P CB -0.074 31.059 31.700 -0.945 0.000 0.783 45 F N -0.473 118.813 119.950 -1.106 0.000 2.765 45 F HA 0.086 4.534 4.527 -0.132 0.000 0.302 45 F C 1.892 177.461 175.800 -0.386 0.000 1.111 45 F CA 0.236 57.798 58.000 -0.730 0.000 1.359 45 F CB -0.672 37.645 39.000 -1.138 0.000 1.097 45 F HN -0.170 nan 8.300 nan 0.000 0.577 46 D N 0.283 120.558 120.400 -0.208 0.000 2.097 46 D HA -0.109 4.449 4.640 -0.135 0.000 0.197 46 D C 1.556 177.847 176.300 -0.015 0.000 0.984 46 D CA 1.396 55.369 54.000 -0.046 0.000 0.826 46 D CB 0.083 40.834 40.800 -0.082 0.000 0.973 46 D HN 0.203 nan 8.370 nan 0.000 0.460 47 D N -1.055 119.322 120.400 -0.038 0.000 2.910 47 D HA 0.447 5.006 4.640 -0.135 0.000 0.241 47 D C 0.857 177.204 176.300 0.079 0.000 1.346 47 D CA 0.768 54.791 54.000 0.038 0.000 1.227 47 D CB 0.382 41.220 40.800 0.063 0.000 0.926 47 D HN 0.225 nan 8.370 nan 0.000 0.212 48 G N 0.207 109.068 108.800 0.101 0.000 2.428 48 G HA2 0.095 3.974 3.960 -0.135 0.000 0.681 48 G HA3 0.095 3.974 3.960 -0.135 0.000 0.681 48 G C -1.597 173.439 174.900 0.226 0.000 1.340 48 G CA -0.743 44.461 45.100 0.172 0.000 0.915 48 G HN 0.196 nan 8.290 nan 0.000 0.645 49 F N 1.088 121.096 119.950 0.097 0.000 2.425 49 F HA 0.814 5.263 4.527 -0.131 0.000 0.331 49 F C 0.357 176.326 175.800 0.282 0.000 1.085 49 F CA -0.358 57.694 58.000 0.087 0.000 1.028 49 F CB 2.337 41.280 39.000 -0.094 0.000 1.177 49 F HN 0.510 nan 8.300 nan 0.000 0.487 50 T N 4.481 118.611 114.554 -0.706 0.000 2.786 50 T HA 0.168 4.437 4.350 -0.135 0.000 0.283 50 T C -1.412 172.812 174.700 -0.794 0.000 0.992 50 T CA -0.507 61.329 62.100 -0.439 0.000 0.954 50 T CB 0.778 69.504 68.868 -0.236 0.000 0.934 50 T HN 0.488 nan 8.240 nan 0.000 0.440 51 D N 4.183 124.427 120.400 -0.259 0.000 2.380 51 D HA 0.301 4.860 4.640 -0.135 0.000 0.230 51 D C -1.566 174.715 176.300 -0.032 0.000 1.154 51 D CA -2.416 51.561 54.000 -0.039 0.000 0.859 51 D CB 1.665 42.648 40.800 0.305 0.000 1.045 51 D HN 0.091 nan 8.370 nan 0.000 0.495 52 P HA -0.084 nan 4.420 nan 0.000 0.218 52 P C 0.371 177.676 177.300 0.008 0.000 1.148 52 P CA 0.854 63.940 63.100 -0.024 0.000 0.822 52 P CB 0.322 32.013 31.700 -0.015 0.000 0.784 53 D N -0.930 119.493 120.400 0.038 0.000 2.349 53 D HA -0.050 4.509 4.640 -0.135 0.000 0.224 53 D C 0.548 176.872 176.300 0.039 0.000 1.029 53 D CA 0.505 54.530 54.000 0.042 0.000 0.879 53 D CB -0.179 40.657 40.800 0.060 0.000 0.906 53 D HN 0.350 nan 8.370 nan 0.000 0.528 54 E N 1.335 121.557 120.200 0.037 0.000 2.001 54 E HA 0.327 4.596 4.350 -0.135 0.000 0.279 54 E C -0.188 176.406 176.600 -0.010 0.000 1.045 54 E CA -0.364 56.049 56.400 0.022 0.000 0.833 54 E CB 0.231 29.951 29.700 0.033 0.000 1.077 54 E HN -0.038 nan 8.360 nan 0.000 0.397 55 K N 2.477 122.871 120.400 -0.010 0.000 2.297 55 K HA 0.300 4.539 4.320 -0.135 0.000 0.286 55 K C 0.372 176.953 176.600 -0.031 0.000 1.053 55 K CA 0.345 56.621 56.287 -0.018 0.000 0.940 55 K CB -0.223 32.271 32.500 -0.011 0.000 1.019 55 K HN 0.921 nan 8.250 nan 0.000 0.475 56 N N 1.842 120.520 118.700 -0.036 0.000 2.667 56 N HA -0.092 4.567 4.740 -0.135 0.000 0.263 56 N C -1.721 173.751 175.510 -0.065 0.000 1.038 56 N CA 0.588 53.612 53.050 -0.043 0.000 0.749 56 N CB -1.914 36.553 38.487 -0.033 0.000 0.892 56 N HN 0.721 nan 8.380 nan 0.000 0.546 57 P HA 0.539 nan 4.420 nan 0.000 0.271 57 P C 0.215 177.430 177.300 -0.141 0.000 1.226 57 P CA 0.792 63.803 63.100 -0.148 0.000 0.765 57 P CB 0.917 32.493 31.700 -0.207 0.000 0.835 58 E N 3.446 123.559 120.200 -0.144 0.000 2.227 58 E HA 0.451 4.720 4.350 -0.135 0.000 0.268 58 E C -0.343 176.176 176.600 -0.134 0.000 0.907 58 E CA -0.802 55.531 56.400 -0.110 0.000 0.786 58 E CB 0.979 30.635 29.700 -0.074 0.000 1.191 58 E HN 0.339 nan 8.360 nan 0.000 0.411 59 I N 1.824 122.340 120.570 -0.089 0.000 2.496 59 I HA 0.441 4.530 4.170 -0.135 0.000 0.285 59 I C 1.749 177.840 176.117 -0.043 0.000 1.080 59 I CA 1.239 62.502 61.300 -0.061 0.000 1.404 59 I CB 0.194 38.200 38.000 0.009 0.000 1.403 59 I HN 1.154 nan 8.210 nan 0.000 0.539 60 G N 4.494 113.270 108.800 -0.041 0.000 2.199 60 G HA2 -0.180 3.699 3.960 -0.135 0.000 0.254 60 G HA3 -0.180 3.699 3.960 -0.135 0.000 0.254 60 G C 0.599 175.472 174.900 -0.045 0.000 0.982 60 G CA 0.068 45.146 45.100 -0.036 0.000 0.632 60 G HN 1.014 nan 8.290 nan 0.000 0.529 61 G N -0.642 108.119 108.800 -0.066 0.000 2.535 61 G HA2 0.574 4.453 3.960 -0.135 0.000 0.303 61 G HA3 0.574 4.453 3.960 -0.135 0.000 0.303 61 G C 0.253 175.116 174.900 -0.062 0.000 1.237 61 G CA -0.782 44.281 45.100 -0.062 0.000 0.986 61 G HN 0.347 nan 8.290 nan 0.000 0.494 62 I N 1.425 121.968 120.570 -0.046 0.000 2.581 62 I HA 0.128 4.217 4.170 -0.135 0.000 0.285 62 I C 0.344 176.434 176.117 -0.045 0.000 1.129 62 I CA 0.024 61.307 61.300 -0.028 0.000 1.397 62 I CB 0.155 38.146 38.000 -0.016 0.000 1.399 62 I HN 0.217 nan 8.210 nan 0.000 0.537 63 R N 4.159 124.644 120.500 -0.025 0.000 2.573 63 R HA 0.363 4.622 4.340 -0.135 0.000 0.272 63 R C 0.233 176.587 176.300 0.090 0.000 1.009 63 R CA -0.694 55.388 56.100 -0.030 0.000 1.059 63 R CB 1.160 31.425 30.300 -0.058 0.000 1.112 63 R HN 0.686 nan 8.270 nan 0.000 0.517 64 S N 0.465 116.243 115.700 0.130 0.000 2.579 64 S HA -0.001 4.388 4.470 -0.135 0.000 0.275 64 S C 1.256 175.983 174.600 0.212 0.000 1.345 64 S CA -0.511 57.785 58.200 0.160 0.000 1.031 64 S CB 0.634 63.941 63.200 0.178 0.000 0.892 64 S HN 0.594 nan 8.310 nan 0.000 0.529 65 M N 2.706 122.388 119.600 0.137 0.000 2.159 65 M HA -0.023 4.376 4.480 -0.135 0.000 0.263 65 M C 1.725 178.090 176.300 0.107 0.000 1.063 65 M CA 1.395 56.756 55.300 0.102 0.000 1.110 65 M CB -1.085 31.549 32.600 0.056 0.000 1.374 65 M HN 0.688 nan 8.290 nan 0.000 0.411 66 V N -1.150 118.849 119.914 0.141 0.000 2.295 66 V HA -0.296 3.743 4.120 -0.135 0.000 0.246 66 V C 2.017 178.193 176.094 0.137 0.000 1.049 66 V CA 2.171 64.545 62.300 0.123 0.000 1.024 66 V CB -1.101 30.846 31.823 0.207 0.000 0.648 66 V HN 0.791 nan 8.190 nan 0.000 0.447 67 W N 1.159 122.566 121.300 0.178 0.000 2.358 67 W HA -0.185 4.397 4.660 -0.130 0.000 0.303 67 W C 2.687 179.260 176.519 0.090 0.000 1.208 67 W CA 1.860 59.364 57.345 0.264 0.000 1.274 67 W CB -0.201 29.410 29.460 0.252 0.000 1.138 67 W HN 0.043 nan 8.180 nan 0.000 0.515 68 R N 0.059 120.702 120.500 0.238 0.000 2.080 68 R HA -0.189 4.070 4.340 -0.135 0.000 0.236 68 R C 1.886 178.083 176.300 -0.172 0.000 1.137 68 R CA 1.975 58.089 56.100 0.022 0.000 0.943 68 R CB -0.808 29.577 30.300 0.141 0.000 0.846 68 R HN 0.159 nan 8.270 nan 0.000 0.431 69 D N 0.332 120.656 120.400 -0.127 0.000 2.097 69 D HA -0.124 4.435 4.640 -0.135 0.000 0.195 69 D C 1.853 178.011 176.300 -0.236 0.000 0.989 69 D CA 1.547 55.471 54.000 -0.127 0.000 0.827 69 D CB -0.305 40.433 40.800 -0.103 0.000 0.966 69 D HN 0.256 nan 8.370 nan 0.000 0.456 70 A N 0.529 123.073 122.820 -0.459 0.000 1.883 70 A HA -0.182 4.057 4.320 -0.135 0.000 0.217 70 A C 2.403 179.673 177.584 -0.524 0.000 1.186 70 A CA 2.358 53.984 52.037 -0.684 0.000 0.624 70 A CB -0.977 17.075 19.000 -1.580 0.000 0.822 70 A HN 0.235 nan 8.150 nan 0.000 0.444 71 T N -1.636 112.541 114.554 -0.629 0.000 2.737 71 T HA -0.153 4.116 4.350 -0.135 0.000 0.265 71 T C 1.828 176.334 174.700 -0.323 0.000 1.038 71 T CA 1.604 63.359 62.100 -0.574 0.000 1.144 71 T CB -0.461 67.743 68.868 -1.108 0.000 0.866 71 T HN 0.560 nan 8.240 nan 0.000 0.434 72 Y N 2.050 122.118 120.300 -0.387 0.000 2.145 72 Y HA -0.199 4.269 4.550 -0.137 0.000 0.286 72 Y C 2.696 178.453 175.900 -0.239 0.000 1.145 72 Y CA 1.707 59.645 58.100 -0.270 0.000 1.148 72 Y CB -0.492 37.832 38.460 -0.226 0.000 0.981 72 Y HN 0.064 nan 8.280 nan 0.000 0.507 73 Q N 0.771 120.432 119.800 -0.231 0.000 2.124 73 Q HA -0.179 4.080 4.340 -0.135 0.000 0.202 73 Q C 1.802 177.611 176.000 -0.318 0.000 0.977 73 Q CA 2.003 57.624 55.803 -0.304 0.000 0.850 73 Q CB -0.536 28.084 28.738 -0.197 0.000 0.901 73 Q HN 0.466 nan 8.270 nan 0.000 0.429 74 N N 0.583 119.126 118.700 -0.261 0.000 2.205 74 N HA -0.131 4.528 4.740 -0.135 0.000 0.186 74 N C 0.920 176.293 175.510 -0.228 0.000 1.015 74 N CA 1.462 54.392 53.050 -0.201 0.000 0.862 74 N CB -0.216 38.226 38.487 -0.075 0.000 0.986 74 N HN 0.353 nan 8.380 nan 0.000 0.429 75 D N 0.514 120.786 120.400 -0.214 0.000 2.123 75 D HA 0.006 4.565 4.640 -0.135 0.000 0.200 75 D C 2.166 178.208 176.300 -0.429 0.000 0.976 75 D CA 0.341 54.259 54.000 -0.136 0.000 0.831 75 D CB -0.268 40.464 40.800 -0.113 0.000 0.974 75 D HN 0.199 nan 8.370 nan 0.000 0.469 76 L N 0.539 121.403 121.223 -0.598 0.000 2.083 76 L HA -0.140 4.119 4.340 -0.135 0.000 0.209 76 L C 2.370 178.949 176.870 -0.484 0.000 1.083 76 L CA 1.074 55.501 54.840 -0.688 0.000 0.752 76 L CB -0.623 40.998 42.059 -0.730 0.000 0.899 76 L HN 0.051 nan 8.230 nan 0.000 0.433 77 T N -0.265 114.041 114.554 -0.414 0.000 2.746 77 T HA -0.121 4.148 4.350 -0.135 0.000 0.267 77 T C 1.811 176.258 174.700 -0.422 0.000 1.039 77 T CA 1.399 63.288 62.100 -0.352 0.000 1.142 77 T CB -0.403 68.273 68.868 -0.321 0.000 0.866 77 T HN 0.563 nan 8.240 nan 0.000 0.444 78 G N 1.005 109.445 108.800 -0.601 0.000 2.422 78 G HA2 -0.124 3.755 3.960 -0.135 0.000 0.218 78 G HA3 -0.124 3.755 3.960 -0.135 0.000 0.218 78 G C 1.531 176.257 174.900 -0.290 0.000 1.146 78 G CA 0.410 45.122 45.100 -0.647 0.000 0.769 78 G HN 0.485 nan 8.290 nan 0.000 0.547 79 I N 0.628 120.870 120.570 -0.547 0.000 2.252 79 I HA -0.154 3.935 4.170 -0.135 0.000 0.245 79 I C 3.009 178.998 176.117 -0.214 0.000 1.102 79 I CA 1.210 62.195 61.300 -0.525 0.000 1.385 79 I CB -0.158 37.443 38.000 -0.666 0.000 1.064 79 I HN 0.279 nan 8.210 nan 0.000 0.414 80 S N 1.237 116.814 115.700 -0.204 0.000 2.356 80 S HA -0.175 4.213 4.470 -0.135 0.000 0.223 80 S C 1.818 176.374 174.600 -0.074 0.000 1.032 80 S CA 1.770 59.909 58.200 -0.102 0.000 1.005 80 S CB -0.251 62.882 63.200 -0.112 0.000 0.867 80 S HN 0.407 nan 8.310 nan 0.000 0.449 81 N N 1.936 120.573 118.700 -0.105 0.000 2.309 81 N HA 0.152 4.811 4.740 -0.135 0.000 0.182 81 N C 0.612 176.121 175.510 -0.002 0.000 1.018 81 N CA 0.812 53.821 53.050 -0.067 0.000 0.876 81 N CB -0.811 37.610 38.487 -0.110 0.000 0.972 81 N HN 0.514 nan 8.380 nan 0.000 0.434 82 A N 0.293 123.127 122.820 0.023 0.000 2.425 82 A HA 0.269 4.508 4.320 -0.135 0.000 0.242 82 A C 1.390 179.024 177.584 0.084 0.000 1.077 82 A CA 0.242 52.333 52.037 0.090 0.000 0.781 82 A CB 0.199 19.291 19.000 0.153 0.000 1.020 82 A HN 0.378 nan 8.150 nan 0.000 0.494 83 T N -2.386 112.231 114.554 0.105 0.000 3.040 83 T HA 0.219 4.488 4.350 -0.135 0.000 0.252 83 T C 0.665 175.456 174.700 0.150 0.000 1.064 83 T CA 0.708 62.876 62.100 0.112 0.000 1.110 83 T CB -1.177 67.760 68.868 0.116 0.000 0.921 83 T HN 1.581 nan 8.240 nan 0.000 0.480 84 C N -0.485 118.918 119.300 0.172 0.000 3.288 84 C HA 0.921 5.300 4.460 -0.135 0.000 0.318 84 C C 0.103 175.225 174.990 0.220 0.000 1.356 84 C CA -0.870 58.281 59.018 0.222 0.000 1.359 84 C CB 1.305 29.236 27.740 0.317 0.000 1.688 84 C HN 0.532 nan 8.230 nan 0.000 0.467 85 G N 0.212 109.176 108.800 0.274 0.000 2.416 85 G HA2 0.668 4.547 3.960 -0.135 0.000 0.329 85 G HA3 0.668 4.547 3.960 -0.135 0.000 0.329 85 G C -1.476 173.541 174.900 0.195 0.000 1.173 85 G CA -0.571 44.681 45.100 0.254 0.000 0.929 85 G HN 1.222 nan 8.290 nan 0.000 0.475 86 V N 2.167 122.039 119.914 -0.070 0.000 2.409 86 V HA 0.416 4.455 4.120 -0.135 0.000 0.290 86 V C -1.155 174.848 176.094 -0.152 0.000 1.017 86 V CA -0.597 61.722 62.300 0.033 0.000 0.841 86 V CB 0.906 32.760 31.823 0.053 0.000 1.003 86 V HN 0.605 nan 8.190 nan 0.000 0.426 87 F N 5.080 125.146 119.950 0.193 0.000 2.402 87 F HA 0.504 4.946 4.527 -0.140 0.000 0.355 87 F C -0.021 175.951 175.800 0.287 0.000 1.123 87 F CA -0.865 57.285 58.000 0.249 0.000 1.021 87 F CB 1.654 40.817 39.000 0.272 0.000 1.160 87 F HN 0.200 nan 8.300 nan 0.000 0.451 88 L N 5.375 126.851 121.223 0.421 0.000 2.404 88 L HA 0.056 4.315 4.340 -0.135 0.000 0.277 88 L C -0.625 176.536 176.870 0.484 0.000 1.184 88 L CA -0.480 54.630 54.840 0.450 0.000 1.013 88 L CB -1.548 40.656 42.059 0.240 0.000 1.318 88 L HN 0.437 nan 8.230 nan 0.000 0.435 89 Y N 2.285 122.803 120.300 0.364 0.000 2.504 89 Y HA 0.119 4.588 4.550 -0.135 0.000 0.351 89 Y C 0.801 176.860 175.900 0.265 0.000 0.988 89 Y CA -0.402 57.863 58.100 0.275 0.000 1.239 89 Y CB 0.346 38.913 38.460 0.178 0.000 1.128 89 Y HN 0.465 nan 8.280 nan 0.000 0.525 90 D N 6.402 126.806 120.400 0.008 0.000 2.342 90 D HA -0.018 4.541 4.640 -0.135 0.000 0.260 90 D C 0.763 177.044 176.300 -0.032 0.000 1.278 90 D CA 0.085 54.105 54.000 0.034 0.000 0.910 90 D CB 0.832 41.630 40.800 -0.003 0.000 1.079 90 D HN 0.620 nan 8.370 nan 0.000 0.496 91 M N 2.445 122.121 119.600 0.127 0.000 2.562 91 M HA -0.054 4.345 4.480 -0.135 0.000 0.257 91 M C 0.761 177.125 176.300 0.108 0.000 1.099 91 M CA 0.594 55.985 55.300 0.151 0.000 1.099 91 M CB -0.190 32.545 32.600 0.226 0.000 1.427 91 M HN 0.324 nan 8.290 nan 0.000 0.489 92 D N -0.276 120.179 120.400 0.091 0.000 2.259 92 D HA -0.004 4.555 4.640 -0.135 0.000 0.216 92 D C 0.677 176.997 176.300 0.033 0.000 0.961 92 D CA 0.794 54.832 54.000 0.064 0.000 0.878 92 D CB 0.244 41.107 40.800 0.105 0.000 1.009 92 D HN 0.212 nan 8.370 nan 0.000 0.490 93 Q N 0.879 120.694 119.800 0.025 0.000 2.558 93 Q HA 0.307 4.566 4.340 -0.135 0.000 0.252 93 Q C -0.982 175.007 176.000 -0.019 0.000 1.015 93 Q CA -0.188 55.623 55.803 0.014 0.000 0.720 93 Q CB 0.675 29.431 28.738 0.030 0.000 1.215 93 Q HN 0.058 nan 8.270 nan 0.000 0.500 94 L N 2.026 123.232 121.223 -0.027 0.000 2.578 94 L HA 0.041 4.300 4.340 -0.135 0.000 0.279 94 L C 0.216 177.060 176.870 -0.043 0.000 1.227 94 L CA 0.389 55.182 54.840 -0.078 0.000 0.900 94 L CB 0.243 42.311 42.059 0.015 0.000 1.144 94 L HN 0.561 nan 8.230 nan 0.000 0.496 95 D N 2.081 122.424 120.400 -0.095 0.000 2.373 95 D HA 0.071 4.630 4.640 -0.135 0.000 0.227 95 D C 0.760 177.129 176.300 0.114 0.000 1.091 95 D CA -0.562 53.468 54.000 0.049 0.000 0.840 95 D CB 1.055 41.919 40.800 0.108 0.000 1.060 95 D HN 0.493 nan 8.370 nan 0.000 0.502 96 D N 2.192 122.671 120.400 0.132 0.000 2.264 96 D HA -0.070 4.489 4.640 -0.135 0.000 0.208 96 D C 1.855 178.293 176.300 0.231 0.000 0.966 96 D CA 0.690 54.792 54.000 0.170 0.000 0.864 96 D CB -0.511 40.368 40.800 0.132 0.000 0.933 96 D HN 0.511 nan 8.370 nan 0.000 0.499 97 G N 0.390 109.326 108.800 0.227 0.000 2.404 97 G HA2 -0.233 3.646 3.960 -0.135 0.000 0.215 97 G HA3 -0.233 3.646 3.960 -0.135 0.000 0.215 97 G C 1.823 176.944 174.900 0.369 0.000 1.174 97 G CA 0.909 46.164 45.100 0.259 0.000 0.780 97 G HN 0.343 nan 8.290 nan 0.000 0.537 98 S N 0.998 116.924 115.700 0.377 0.000 2.368 98 S HA 0.024 4.413 4.470 -0.135 0.000 0.224 98 S C 2.785 177.524 174.600 0.232 0.000 1.029 98 S CA 1.138 59.603 58.200 0.443 0.000 0.988 98 S CB -0.339 63.170 63.200 0.515 0.000 0.838 98 S HN 0.569 nan 8.310 nan 0.000 0.462 99 A N 0.981 123.970 122.820 0.281 0.000 1.902 99 A HA -0.078 4.161 4.320 -0.135 0.000 0.217 99 A C 1.899 179.574 177.584 0.152 0.000 1.181 99 A CA 1.438 53.590 52.037 0.192 0.000 0.623 99 A CB -0.912 18.232 19.000 0.240 0.000 0.818 99 A HN 0.532 nan 8.150 nan 0.000 0.443 100 F N 1.045 121.058 119.950 0.104 0.000 2.126 100 F HA -0.200 4.257 4.527 -0.116 0.000 0.299 100 F C 2.190 178.071 175.800 0.134 0.000 1.096 100 F CA 2.292 60.367 58.000 0.125 0.000 1.255 100 F CB -0.166 38.931 39.000 0.161 0.000 0.997 100 F HN 0.364 nan 8.300 nan 0.000 0.479 101 E N 0.559 120.998 120.200 0.398 0.000 2.106 101 E HA -0.192 4.077 4.350 -0.135 0.000 0.192 101 E C 2.344 178.981 176.600 0.062 0.000 0.984 101 E CA 1.572 58.150 56.400 0.296 0.000 0.806 101 E CB -0.238 29.799 29.700 0.560 0.000 0.750 101 E HN 0.519 nan 8.360 nan 0.000 0.458 102 I N 1.033 121.441 120.570 -0.270 0.000 2.179 102 I HA -0.193 3.896 4.170 -0.135 0.000 0.242 102 I C 2.583 178.606 176.117 -0.158 0.000 1.088 102 I CA 1.232 62.294 61.300 -0.396 0.000 1.357 102 I CB -0.594 37.060 38.000 -0.576 0.000 1.051 102 I HN 0.168 nan 8.210 nan 0.000 0.409 103 G N 0.419 109.131 108.800 -0.146 0.000 2.421 103 G HA2 -0.301 3.578 3.960 -0.135 0.000 0.216 103 G HA3 -0.301 3.578 3.960 -0.135 0.000 0.216 103 G C 1.665 176.464 174.900 -0.168 0.000 1.171 103 G CA 0.496 45.500 45.100 -0.160 0.000 0.775 103 G HN 0.298 nan 8.290 nan 0.000 0.543 104 F N 0.936 120.688 119.950 -0.329 0.000 2.095 104 F HA -0.071 4.430 4.527 -0.042 0.000 0.298 104 F C 2.929 178.617 175.800 -0.186 0.000 1.104 104 F CA 1.754 59.571 58.000 -0.306 0.000 1.232 104 F CB -0.009 38.793 39.000 -0.330 0.000 0.987 104 F HN 0.042 nan 8.300 nan 0.000 0.475 105 M N -0.667 119.031 119.600 0.163 0.000 2.117 105 M HA -0.195 4.204 4.480 -0.135 0.000 0.262 105 M C 2.153 178.460 176.300 0.011 0.000 1.065 105 M CA 1.285 56.657 55.300 0.119 0.000 1.114 105 M CB -0.407 32.300 32.600 0.179 0.000 1.361 105 M HN 0.005 nan 8.290 nan 0.000 0.408 106 R N 0.342 120.814 120.500 -0.048 0.000 2.092 106 R HA 0.027 4.286 4.340 -0.135 0.000 0.231 106 R C 2.224 178.390 176.300 -0.223 0.000 1.119 106 R CA 1.471 57.514 56.100 -0.096 0.000 0.970 106 R CB -1.155 29.087 30.300 -0.097 0.000 0.864 106 R HN 0.396 nan 8.270 nan 0.000 0.440 107 A N 0.723 123.381 122.820 -0.269 0.000 2.019 107 A HA -0.100 4.139 4.320 -0.135 0.000 0.219 107 A C 2.023 179.337 177.584 -0.450 0.000 1.164 107 A CA 1.275 53.082 52.037 -0.383 0.000 0.644 107 A CB -0.376 18.378 19.000 -0.410 0.000 0.805 107 A HN 0.216 nan 8.150 nan 0.000 0.449 108 M N -2.230 117.199 119.600 -0.284 0.000 2.618 108 M HA 0.079 4.478 4.480 -0.135 0.000 0.240 108 M C 0.223 176.502 176.300 -0.036 0.000 1.123 108 M CA 0.567 55.778 55.300 -0.147 0.000 1.060 108 M CB -0.241 32.346 32.600 -0.022 0.000 1.535 108 M HN 0.656 nan 8.290 nan 0.000 0.507 109 H N -1.386 117.672 119.070 -0.021 0.000 3.109 109 H HA -0.133 4.345 4.556 -0.130 0.000 0.245 109 H C -0.357 174.985 175.328 0.024 0.000 1.187 109 H CA 0.523 56.569 56.048 -0.004 0.000 1.136 109 H CB -1.561 28.196 29.762 -0.008 0.000 1.243 109 H HN 0.361 nan 8.280 nan 0.000 0.328 110 K N 2.285 122.753 120.400 0.113 0.000 2.218 110 K HA 0.219 4.458 4.320 -0.135 0.000 0.276 110 K C -2.211 174.467 176.600 0.130 0.000 1.022 110 K CA -1.583 54.778 56.287 0.123 0.000 0.946 110 K CB 0.781 33.353 32.500 0.120 0.000 1.000 110 K HN 0.035 nan 8.250 nan 0.000 0.468 111 P HA 0.017 nan 4.420 nan 0.000 0.269 111 P C -0.686 176.729 177.300 0.193 0.000 1.209 111 P CA -0.188 63.006 63.100 0.157 0.000 0.776 111 P CB 0.749 32.556 31.700 0.179 0.000 0.876 112 V N 4.403 124.421 119.914 0.173 0.000 2.482 112 V HA 0.212 4.251 4.120 -0.135 0.000 0.295 112 V C 0.174 176.375 176.094 0.177 0.000 1.026 112 V CA -0.684 61.751 62.300 0.225 0.000 0.856 112 V CB 1.684 33.613 31.823 0.176 0.000 1.001 112 V HN 0.376 nan 8.190 nan 0.000 0.424 113 I N 5.723 126.425 120.570 0.221 0.000 2.312 113 I HA 0.328 4.417 4.170 -0.135 0.000 0.291 113 I C -0.125 176.080 176.117 0.147 0.000 1.031 113 I CA -0.335 61.032 61.300 0.112 0.000 1.293 113 I CB 1.190 39.245 38.000 0.092 0.000 1.403 113 I HN 0.424 nan 8.210 nan 0.000 0.484 114 L N 8.315 129.562 121.223 0.040 0.000 2.289 114 L HA 0.445 4.704 4.340 -0.135 0.000 0.285 114 L C -0.283 176.581 176.870 -0.010 0.000 1.049 114 L CA -0.087 54.766 54.840 0.021 0.000 0.804 114 L CB 1.425 43.401 42.059 -0.138 0.000 1.195 114 L HN 0.320 nan 8.230 nan 0.000 0.428 115 V N 7.082 127.024 119.914 0.045 0.000 2.320 115 V HA 0.352 4.391 4.120 -0.135 0.000 0.268 115 V C -2.215 173.773 176.094 -0.177 0.000 1.021 115 V CA -1.229 61.002 62.300 -0.116 0.000 0.813 115 V CB 0.854 32.642 31.823 -0.058 0.000 1.054 115 V HN 0.696 nan 8.190 nan 0.000 0.444 116 P HA 0.335 nan 4.420 nan 0.000 0.276 116 P C -1.083 176.032 177.300 -0.308 0.000 1.230 116 P CA 0.055 63.126 63.100 -0.048 0.000 0.776 116 P CB 0.861 32.573 31.700 0.020 0.000 0.888 117 F N 0.655 120.645 119.950 0.066 0.000 2.556 117 F HA 0.532 4.977 4.527 -0.137 0.000 0.314 117 F C 0.726 176.571 175.800 0.075 0.000 1.106 117 F CA -0.308 57.706 58.000 0.023 0.000 0.911 117 F CB 2.581 41.562 39.000 -0.032 0.000 1.190 117 F HN 0.189 nan 8.300 nan 0.000 0.448 118 T N 0.450 115.157 114.554 0.255 0.000 2.923 118 T HA 0.526 4.795 4.350 -0.135 0.000 0.311 118 T C 0.065 174.881 174.700 0.194 0.000 1.183 118 T CA 0.123 62.361 62.100 0.230 0.000 1.020 118 T CB 1.684 70.681 68.868 0.214 0.000 1.165 118 T HN 0.796 nan 8.240 nan 0.000 0.482 119 E N 1.583 121.908 120.200 0.208 0.000 2.479 119 E HA 0.170 4.439 4.350 -0.135 0.000 0.193 119 E C -0.107 176.323 176.600 -0.284 0.000 1.049 119 E CA 0.425 56.811 56.400 -0.023 0.000 0.870 119 E CB -0.300 29.348 29.700 -0.086 0.000 0.944 119 E HN 0.812 nan 8.360 nan 0.000 0.492 120 H N -0.802 118.303 119.070 0.058 0.000 2.379 120 H HA 0.301 4.776 4.556 -0.135 0.000 0.229 120 H C -2.160 173.193 175.328 0.042 0.000 1.423 120 H CA -2.259 53.816 56.048 0.045 0.000 1.375 120 H CB 1.213 31.000 29.762 0.043 0.000 1.592 120 H HN 0.116 nan 8.280 nan 0.000 0.507 121 P HA -0.206 nan 4.420 nan 0.000 0.221 121 P C 1.571 178.899 177.300 0.047 0.000 1.145 121 P CA 1.160 64.299 63.100 0.065 0.000 0.795 121 P CB 0.516 32.239 31.700 0.040 0.000 0.775 122 E N -0.292 119.943 120.200 0.058 0.000 2.447 122 E HA 0.007 4.276 4.350 -0.135 0.000 0.195 122 E C 0.409 177.036 176.600 0.045 0.000 1.028 122 E CA 0.500 56.923 56.400 0.039 0.000 0.876 122 E CB -0.241 29.480 29.700 0.036 0.000 0.885 122 E HN 0.179 nan 8.360 nan 0.000 0.500 123 K N 1.576 122.022 120.400 0.077 0.000 2.118 123 K HA 0.082 4.321 4.320 -0.135 0.000 0.240 123 K C 0.186 176.805 176.600 0.031 0.000 1.035 123 K CA -0.293 56.030 56.287 0.060 0.000 0.899 123 K CB 0.456 33.001 32.500 0.075 0.000 1.085 123 K HN 0.178 nan 8.250 nan 0.000 0.498 124 E N 1.365 121.580 120.200 0.025 0.000 2.481 124 E HA -0.073 4.196 4.350 -0.135 0.000 0.263 124 E C -0.836 175.775 176.600 0.019 0.000 0.992 124 E CA 0.396 56.806 56.400 0.017 0.000 0.938 124 E CB 0.279 29.999 29.700 0.034 0.000 0.933 124 E HN 0.160 nan 8.360 nan 0.000 0.453 125 K N 3.190 123.565 120.400 -0.041 0.000 2.292 125 K HA 0.184 4.423 4.320 -0.135 0.000 0.270 125 K C -0.506 176.146 176.600 0.086 0.000 1.062 125 K CA -0.528 55.692 56.287 -0.111 0.000 0.916 125 K CB 0.794 32.964 32.500 -0.549 0.000 1.166 125 K HN 0.550 nan 8.250 nan 0.000 0.458 126 K N 2.664 123.236 120.400 0.287 0.000 2.422 126 K HA 0.604 4.843 4.320 -0.135 0.000 0.251 126 K C -1.026 175.749 176.600 0.291 0.000 0.933 126 K CA -0.911 55.555 56.287 0.297 0.000 0.798 126 K CB 2.407 35.099 32.500 0.321 0.000 1.238 126 K HN 0.376 nan 8.250 nan 0.000 0.428 127 M N 2.263 121.880 119.600 0.029 0.000 2.484 127 M HA 0.270 4.669 4.480 -0.135 0.000 0.289 127 M C -1.647 174.339 176.300 -0.524 0.000 1.206 127 M CA -0.713 54.486 55.300 -0.168 0.000 0.892 127 M CB 2.577 35.006 32.600 -0.285 0.000 1.712 127 M HN 0.913 nan 8.290 nan 0.000 0.462 128 N N 1.813 120.236 118.700 -0.461 0.000 2.458 128 N HA 0.065 4.724 4.740 -0.135 0.000 0.258 128 N C 0.762 176.077 175.510 -0.325 0.000 1.219 128 N CA -0.176 52.565 53.050 -0.516 0.000 0.902 128 N CB 0.895 39.319 38.487 -0.105 0.000 1.076 128 N HN 0.703 nan 8.380 nan 0.000 0.455 129 L N 4.185 125.241 121.223 -0.278 0.000 2.043 129 L HA -0.217 4.042 4.340 -0.135 0.000 0.212 129 L C 1.673 178.465 176.870 -0.129 0.000 1.075 129 L CA 1.807 56.547 54.840 -0.166 0.000 0.752 129 L CB -0.403 41.594 42.059 -0.104 0.000 0.891 129 L HN 0.747 nan 8.230 nan 0.000 0.432 130 M N -0.914 118.623 119.600 -0.105 0.000 2.159 130 M HA -0.165 4.234 4.480 -0.135 0.000 0.263 130 M C 2.242 178.465 176.300 -0.129 0.000 1.063 130 M CA 1.404 56.648 55.300 -0.093 0.000 1.110 130 M CB -1.227 31.337 32.600 -0.061 0.000 1.374 130 M HN 0.261 nan 8.290 nan 0.000 0.411 131 I N 0.169 120.642 120.570 -0.163 0.000 2.277 131 I HA -0.078 4.011 4.170 -0.135 0.000 0.243 131 I C 2.613 178.584 176.117 -0.244 0.000 1.094 131 I CA 1.183 62.339 61.300 -0.240 0.000 1.393 131 I CB -1.756 36.057 38.000 -0.312 0.000 1.078 131 I HN 0.157 nan 8.210 nan 0.000 0.417 132 A N -0.026 122.657 122.820 -0.228 0.000 1.940 132 A HA -0.246 3.993 4.320 -0.135 0.000 0.219 132 A C 2.252 179.751 177.584 -0.142 0.000 1.176 132 A CA 1.781 53.694 52.037 -0.207 0.000 0.631 132 A CB -0.446 18.445 19.000 -0.183 0.000 0.814 132 A HN 0.386 nan 8.150 nan 0.000 0.446 133 Q N -1.145 118.583 119.800 -0.120 0.000 2.373 133 Q HA 0.172 4.431 4.340 -0.135 0.000 0.210 133 Q C 1.980 177.931 176.000 -0.082 0.000 0.913 133 Q CA 1.125 56.877 55.803 -0.085 0.000 0.911 133 Q CB -0.514 28.182 28.738 -0.069 0.000 1.040 133 Q HN 0.517 nan 8.270 nan 0.000 0.521 134 G N 0.172 108.909 108.800 -0.105 0.000 2.402 134 G HA2 -0.075 3.804 3.960 -0.135 0.000 0.216 134 G HA3 -0.075 3.804 3.960 -0.135 0.000 0.216 134 G C 0.478 175.325 174.900 -0.089 0.000 1.162 134 G CA 0.785 45.825 45.100 -0.100 0.000 0.777 134 G HN 0.318 nan 8.290 nan 0.000 0.539 135 V N 0.072 119.916 119.914 -0.116 0.000 2.843 135 V HA 0.473 4.512 4.120 -0.135 0.000 0.305 135 V C 1.323 177.392 176.094 -0.042 0.000 1.065 135 V CA 0.853 63.102 62.300 -0.084 0.000 1.116 135 V CB 1.104 32.849 31.823 -0.130 0.000 0.968 135 V HN 0.305 nan 8.190 nan 0.000 0.487 136 T N 0.460 115.015 114.554 0.002 0.000 3.040 136 T HA 0.220 4.489 4.350 -0.135 0.000 0.252 136 T C 0.727 175.442 174.700 0.025 0.000 1.064 136 T CA 0.673 62.788 62.100 0.024 0.000 1.110 136 T CB -0.036 68.868 68.868 0.061 0.000 0.921 136 T HN 0.821 nan 8.240 nan 0.000 0.480 137 T N 1.596 116.157 114.554 0.012 0.000 2.971 137 T HA 0.619 4.888 4.350 -0.135 0.000 0.304 137 T C -1.420 173.241 174.700 -0.065 0.000 1.038 137 T CA -0.602 61.489 62.100 -0.016 0.000 1.007 137 T CB 2.202 71.059 68.868 -0.019 0.000 1.055 137 T HN 0.368 nan 8.240 nan 0.000 0.451 138 I N 3.799 124.328 120.570 -0.068 0.000 2.404 138 I HA 0.640 4.729 4.170 -0.135 0.000 0.293 138 I C -1.350 174.715 176.117 -0.086 0.000 0.992 138 I CA -1.285 59.965 61.300 -0.082 0.000 1.149 138 I CB 0.775 38.732 38.000 -0.071 0.000 1.315 138 I HN 0.644 nan 8.210 nan 0.000 0.446 139 I N 6.558 127.064 120.570 -0.107 0.000 2.476 139 I HA 0.194 4.283 4.170 -0.135 0.000 0.281 139 I C -0.798 175.242 176.117 -0.128 0.000 1.040 139 I CA -0.638 60.602 61.300 -0.102 0.000 1.094 139 I CB 1.533 39.462 38.000 -0.119 0.000 1.219 139 I HN 0.535 nan 8.210 nan 0.000 0.450 140 D N 4.495 124.836 120.400 -0.099 0.000 2.531 140 D HA 0.029 4.587 4.640 -0.135 0.000 0.239 140 D C 1.374 177.491 176.300 -0.305 0.000 1.144 140 D CA 0.795 54.704 54.000 -0.151 0.000 0.869 140 D CB 1.428 42.191 40.800 -0.062 0.000 1.160 140 D HN 0.682 nan 8.370 nan 0.000 0.484 141 G N 3.783 112.180 108.800 -0.672 0.000 2.403 141 G HA2 -0.246 3.633 3.960 -0.135 0.000 0.216 141 G HA3 -0.246 3.633 3.960 -0.135 0.000 0.216 141 G C 1.382 175.930 174.900 -0.587 0.000 1.154 141 G CA 0.061 44.366 45.100 -1.326 0.000 0.784 141 G HN 0.542 nan 8.290 nan 0.000 0.538 142 N N 0.262 118.774 118.700 -0.313 0.000 2.188 142 N HA -0.103 4.556 4.740 -0.135 0.000 0.184 142 N C 2.173 177.701 175.510 0.030 0.000 1.018 142 N CA 1.907 54.938 53.050 -0.031 0.000 0.858 142 N CB -0.004 38.482 38.487 -0.001 0.000 0.989 142 N HN 0.520 nan 8.380 nan 0.000 0.426 143 T N -3.482 111.072 114.554 0.001 0.000 3.004 143 T HA 0.278 4.546 4.350 -0.135 0.000 0.266 143 T C 0.799 175.530 174.700 0.052 0.000 0.986 143 T CA -0.262 61.859 62.100 0.037 0.000 0.902 143 T CB 0.401 69.280 68.868 0.019 0.000 1.118 143 T HN 0.034 nan 8.240 nan 0.000 0.522 144 E N -0.139 120.088 120.200 0.045 0.000 2.810 144 E HA 0.308 4.577 4.350 -0.135 0.000 0.214 144 E C 0.333 177.024 176.600 0.151 0.000 0.980 144 E CA -0.439 56.003 56.400 0.069 0.000 1.159 144 E CB 0.252 29.967 29.700 0.025 0.000 1.047 144 E HN 0.152 nan 8.360 nan 0.000 0.484 145 F N 2.903 122.850 119.950 -0.005 0.000 2.063 145 F HA -0.267 4.179 4.527 -0.136 0.000 0.298 145 F C 1.760 177.597 175.800 0.062 0.000 1.105 145 F CA 1.913 59.940 58.000 0.045 0.000 1.215 145 F CB -0.213 38.868 39.000 0.136 0.000 0.972 145 F HN 0.073 nan 8.300 nan 0.000 0.483 146 E N 0.020 120.344 120.200 0.207 0.000 2.333 146 E HA -0.247 4.022 4.350 -0.135 0.000 0.200 146 E C 1.788 178.439 176.600 0.085 0.000 1.010 146 E CA 1.280 57.717 56.400 0.061 0.000 0.841 146 E CB -0.279 29.442 29.700 0.035 0.000 0.757 146 E HN 0.589 nan 8.360 nan 0.000 0.508 147 K N 0.613 121.082 120.400 0.115 0.000 2.504 147 K HA -0.036 4.202 4.320 -0.135 0.000 0.195 147 K C 1.827 178.510 176.600 0.138 0.000 1.036 147 K CA 0.496 56.845 56.287 0.103 0.000 0.984 147 K CB -0.073 32.477 32.500 0.084 0.000 0.788 147 K HN 0.152 nan 8.250 nan 0.000 0.488 148 L N 1.104 122.434 121.223 0.177 0.000 2.191 148 L HA -0.129 4.130 4.340 -0.135 0.000 0.212 148 L C 2.596 179.632 176.870 0.276 0.000 1.103 148 L CA 0.991 55.993 54.840 0.271 0.000 0.769 148 L CB -0.545 41.698 42.059 0.306 0.000 0.908 148 L HN 0.317 nan 8.230 nan 0.000 0.438 149 A N -0.767 122.146 122.820 0.154 0.000 2.066 149 A HA -0.145 4.094 4.320 -0.135 0.000 0.218 149 A C 1.645 179.303 177.584 0.124 0.000 1.157 149 A CA 1.499 53.605 52.037 0.115 0.000 0.670 149 A CB -0.135 18.893 19.000 0.047 0.000 0.804 149 A HN 0.406 nan 8.150 nan 0.000 0.453 150 D N -3.104 117.371 120.400 0.126 0.000 2.489 150 D HA 0.089 4.648 4.640 -0.135 0.000 0.231 150 D C -0.097 176.246 176.300 0.073 0.000 1.114 150 D CA -0.298 53.756 54.000 0.089 0.000 0.842 150 D CB -0.105 40.731 40.800 0.059 0.000 1.133 150 D HN 0.410 nan 8.370 nan 0.000 0.506 151 Y N 2.882 123.131 120.300 -0.084 0.000 2.811 151 Y HA -0.055 4.413 4.550 -0.138 0.000 0.334 151 Y C 0.630 176.349 175.900 -0.302 0.000 1.247 151 Y CA -0.114 57.826 58.100 -0.266 0.000 1.526 151 Y CB 0.306 38.457 38.460 -0.514 0.000 1.284 151 Y HN -0.246 nan 8.280 nan 0.000 0.586 152 N N 5.986 124.223 118.700 -0.771 0.000 2.605 152 N HA -0.008 4.651 4.740 -0.135 0.000 0.258 152 N C -0.205 174.960 175.510 -0.575 0.000 1.156 152 N CA 0.182 52.927 53.050 -0.508 0.000 1.008 152 N CB -0.711 37.552 38.487 -0.373 0.000 1.354 152 N HN 0.616 nan 8.380 nan 0.000 0.509 153 F N 0.968 120.845 119.950 -0.121 0.000 2.722 153 F HA 0.062 4.507 4.527 -0.138 0.000 0.298 153 F C 1.797 177.601 175.800 0.006 0.000 1.175 153 F CA 0.223 58.237 58.000 0.025 0.000 1.462 153 F CB 0.003 39.083 39.000 0.135 0.000 1.111 153 F HN 0.462 nan 8.300 nan 0.000 0.592 154 N N 0.244 118.998 118.700 0.091 0.000 2.354 154 N HA -0.085 4.574 4.740 -0.135 0.000 0.179 154 N C 1.164 176.691 175.510 0.029 0.000 1.021 154 N CA 1.150 54.239 53.050 0.065 0.000 0.887 154 N CB 0.004 38.507 38.487 0.026 0.000 0.974 154 N HN 0.478 nan 8.380 nan 0.000 0.437 155 E N -0.957 119.220 120.200 -0.040 0.000 2.571 155 E HA 0.188 4.457 4.350 -0.135 0.000 0.222 155 E C -0.196 176.373 176.600 -0.052 0.000 0.904 155 E CA -0.095 56.278 56.400 -0.044 0.000 1.157 155 E CB 0.434 30.091 29.700 -0.072 0.000 1.158 155 E HN 0.046 nan 8.360 nan 0.000 0.540 156 C N 3.058 122.275 119.300 -0.139 0.000 3.112 156 C HA -0.092 4.287 4.460 -0.135 0.000 0.265 156 C C -2.242 172.770 174.990 0.036 0.000 1.283 156 C CA -0.890 58.110 59.018 -0.030 0.000 2.378 156 C CB -2.345 25.548 27.740 0.254 0.000 1.500 156 C HN 0.307 nan 8.230 nan 0.000 0.483 157 P HA 0.180 nan 4.420 nan 0.000 0.264 157 P C 0.297 177.676 177.300 0.132 0.000 1.183 157 P CA 0.762 63.857 63.100 -0.007 0.000 0.763 157 P CB 0.530 32.184 31.700 -0.076 0.000 0.807 158 S N 2.563 118.313 115.700 0.084 0.000 2.576 158 S HA 0.234 4.622 4.470 -0.135 0.000 0.276 158 S C 0.428 175.069 174.600 0.069 0.000 1.339 158 S CA 0.085 58.333 58.200 0.081 0.000 1.039 158 S CB -0.112 63.117 63.200 0.049 0.000 0.902 158 S HN 0.480 nan 8.310 nan 0.000 0.516 159 N N 1.839 120.569 118.700 0.051 0.000 2.751 159 N HA 0.329 4.987 4.740 -0.135 0.000 0.238 159 N C -3.208 172.309 175.510 0.012 0.000 1.351 159 N CA -1.376 51.693 53.050 0.032 0.000 0.751 159 N CB 0.819 39.326 38.487 0.034 0.000 1.342 159 N HN 0.153 nan 8.380 nan 0.000 0.540 160 P HA -0.069 nan 4.420 nan 0.000 0.264 160 P C -0.347 176.952 177.300 -0.003 0.000 1.179 160 P CA -0.091 63.008 63.100 -0.002 0.000 0.763 160 P CB 0.613 32.314 31.700 0.002 0.000 0.806 161 V N 5.573 125.472 119.914 -0.025 0.000 2.529 161 V HA 0.118 4.156 4.120 -0.135 0.000 0.292 161 V C 0.915 177.032 176.094 0.039 0.000 1.028 161 V CA 0.701 62.989 62.300 -0.020 0.000 1.074 161 V CB -0.458 31.295 31.823 -0.116 0.000 0.958 161 V HN 0.530 nan 8.190 nan 0.000 0.481 162 R N 2.927 123.493 120.500 0.111 0.000 2.707 162 R HA 0.599 4.858 4.340 -0.135 0.000 0.272 162 R C 0.637 177.025 176.300 0.145 0.000 1.011 162 R CA -0.332 55.830 56.100 0.103 0.000 0.893 162 R CB 1.950 32.281 30.300 0.052 0.000 1.233 162 R HN 0.853 nan 8.270 nan 0.000 0.464 163 G N 0.457 109.306 108.800 0.082 0.000 2.175 163 G HA2 -0.275 3.604 3.960 -0.135 0.000 0.244 163 G HA3 -0.275 3.604 3.960 -0.135 0.000 0.244 163 G C -0.704 174.135 174.900 -0.103 0.000 0.982 163 G CA -0.122 44.968 45.100 -0.017 0.000 0.641 163 G HN 0.465 nan 8.290 nan 0.000 0.527 164 Y N 0.815 121.105 120.300 -0.017 0.000 2.377 164 Y HA 0.562 5.033 4.550 -0.132 0.000 0.339 164 Y C 1.151 177.038 175.900 -0.022 0.000 1.011 164 Y CA -0.139 57.951 58.100 -0.017 0.000 1.093 164 Y CB 1.872 40.312 38.460 -0.033 0.000 1.201 164 Y HN 0.278 nan 8.280 nan 0.000 0.455 165 G N 3.582 112.456 108.800 0.123 0.000 2.483 165 G HA2 0.410 4.289 3.960 -0.135 0.000 0.248 165 G HA3 0.410 4.289 3.960 -0.135 0.000 0.248 165 G C -0.728 174.203 174.900 0.052 0.000 1.248 165 G CA -0.410 44.739 45.100 0.082 0.000 0.838 165 G HN 0.417 nan 8.290 nan 0.000 0.566 166 I N 2.076 122.652 120.570 0.010 0.000 2.378 166 I HA 0.307 4.395 4.170 -0.135 0.000 0.291 166 I C -0.227 175.883 176.117 -0.012 0.000 0.992 166 I CA -1.090 60.157 61.300 -0.088 0.000 1.154 166 I CB 0.849 38.805 38.000 -0.073 0.000 1.315 166 I HN 0.602 nan 8.210 nan 0.000 0.448 167 Y N 0.000 120.321 120.300 0.036 0.000 2.660 167 Y HA 0.000 4.469 4.550 -0.135 0.000 0.201 167 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 167 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758