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 2zzd_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 S N 2.245 117.954 115.700 0.014 0.000 2.382 3 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 3 S C 1.972 176.587 174.600 0.024 0.000 1.027 3 S CA 2.309 60.523 58.200 0.024 0.000 0.991 3 S CB -0.608 62.605 63.200 0.020 0.000 0.823 3 S HN 0.850 nan 8.310 nan 0.000 0.469 4 S N 0.424 116.133 115.700 0.014 0.000 2.383 4 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 4 S C 1.744 176.347 174.600 0.005 0.000 1.026 4 S CA 1.196 59.403 58.200 0.011 0.000 0.981 4 S CB -0.437 62.766 63.200 0.005 0.000 0.818 4 S HN 0.589 nan 8.310 nan 0.000 0.472 5 I N 1.030 121.598 120.570 -0.004 0.000 2.252 5 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 5 I C 2.698 178.795 176.117 -0.032 0.000 1.102 5 I CA 0.854 62.141 61.300 -0.022 0.000 1.385 5 I CB -0.275 37.708 38.000 -0.028 0.000 1.064 5 I HN 0.165 nan 8.210 nan 0.000 0.414 6 R N 1.027 121.519 120.500 -0.013 0.000 2.096 6 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 6 R C 1.989 178.310 176.300 0.035 0.000 1.127 6 R CA 1.241 57.330 56.100 -0.017 0.000 0.968 6 R CB -0.739 29.604 30.300 0.071 0.000 0.861 6 R HN 0.507 nan 8.270 nan 0.000 0.440 7 E N 0.376 120.620 120.200 0.074 0.000 2.110 7 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 7 E C 1.892 178.531 176.600 0.065 0.000 0.988 7 E CA 1.097 57.556 56.400 0.099 0.000 0.804 7 E CB -0.027 29.711 29.700 0.063 0.000 0.745 7 E HN 0.440 nan 8.360 nan 0.000 0.458 8 E N 0.459 120.670 120.200 0.020 0.000 2.106 8 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 8 E C 2.025 178.626 176.600 0.001 0.000 0.984 8 E CA 0.709 57.117 56.400 0.013 0.000 0.806 8 E CB 0.229 29.924 29.700 -0.009 0.000 0.750 8 E HN 0.020 nan 8.360 nan 0.000 0.458 9 V N 1.175 121.042 119.914 -0.079 0.000 2.295 9 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 9 V C 2.214 178.230 176.094 -0.130 0.000 1.049 9 V CA 2.027 64.235 62.300 -0.154 0.000 1.024 9 V CB -0.621 31.017 31.823 -0.308 0.000 0.648 9 V HN 0.453 nan 8.190 nan 0.000 0.447 10 H N -0.151 118.948 119.070 0.048 0.000 2.423 10 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 10 H C 2.530 177.884 175.328 0.043 0.000 1.075 10 H CA 1.213 57.284 56.048 0.040 0.000 1.342 10 H CB -0.099 29.675 29.762 0.020 0.000 1.395 10 H HN 0.361 nan 8.280 nan 0.000 0.530 11 R N -0.214 120.369 120.500 0.139 0.000 2.092 11 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 11 R C 2.206 178.559 176.300 0.088 0.000 1.119 11 R CA 1.164 57.320 56.100 0.094 0.000 0.970 11 R CB -0.267 30.077 30.300 0.075 0.000 0.864 11 R HN 0.396 nan 8.270 nan 0.000 0.440 12 H N 0.863 119.936 119.070 0.005 0.000 2.321 12 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 12 H C 1.967 177.296 175.328 0.002 0.000 1.087 12 H CA 1.631 57.675 56.048 -0.006 0.000 1.319 12 H CB -0.208 29.539 29.762 -0.025 0.000 1.379 12 H HN 0.040 nan 8.280 nan 0.000 0.501 13 L N -0.594 120.662 121.223 0.055 0.000 2.127 13 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 13 L C 2.684 179.535 176.870 -0.033 0.000 1.089 13 L CA 1.167 56.009 54.840 0.004 0.000 0.757 13 L CB -0.567 41.540 42.059 0.081 0.000 0.899 13 L HN 0.514 nan 8.230 nan 0.000 0.434 14 G N -1.307 107.488 108.800 -0.007 0.000 2.426 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 14 G C 1.573 176.444 174.900 -0.047 0.000 1.156 14 G CA 0.848 45.940 45.100 -0.013 0.000 0.802 14 G HN 0.244 nan 8.290 nan 0.000 0.534 15 T N 1.436 115.944 114.554 -0.076 0.000 2.777 15 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 15 T C 2.685 177.307 174.700 -0.130 0.000 1.040 15 T CA 1.584 63.630 62.100 -0.090 0.000 1.141 15 T CB -0.356 68.464 68.868 -0.081 0.000 0.868 15 T HN 0.293 nan 8.240 nan 0.000 0.444 16 V N 0.823 120.604 119.914 -0.222 0.000 2.720 16 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 16 V C 2.612 178.646 176.094 -0.100 0.000 1.082 16 V CA 1.240 63.425 62.300 -0.191 0.000 1.101 16 V CB -1.583 30.084 31.823 -0.261 0.000 0.693 16 V HN 0.415 nan 8.190 nan 0.000 0.479 17 A N 0.901 123.674 122.820 -0.078 0.000 1.972 17 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 17 A C 2.190 179.753 177.584 -0.035 0.000 1.169 17 A CA 2.015 54.026 52.037 -0.044 0.000 0.635 17 A CB -0.642 18.340 19.000 -0.031 0.000 0.810 17 A HN 0.605 nan 8.150 nan 0.000 0.446 18 L N -1.461 119.737 121.223 -0.041 0.000 2.191 18 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 18 L C 2.240 179.089 176.870 -0.035 0.000 1.103 18 L CA 1.118 55.938 54.840 -0.033 0.000 0.769 18 L CB -0.384 41.655 42.059 -0.033 0.000 0.908 18 L HN 0.416 nan 8.230 nan 0.000 0.438 19 M N -0.940 118.637 119.600 -0.040 0.000 2.431 19 M HA 0.049 4.529 4.480 -0.000 0.000 0.237 19 M C 0.493 176.778 176.300 -0.025 0.000 1.130 19 M CA -0.195 55.085 55.300 -0.033 0.000 1.002 19 M CB 0.115 32.693 32.600 -0.037 0.000 1.524 19 M HN 0.018 nan 8.290 nan 0.000 0.482 20 Q N 3.038 122.825 119.800 -0.022 0.000 2.262 20 Q HA 0.095 4.435 4.340 -0.000 0.000 0.298 20 Q C -2.264 173.734 176.000 -0.003 0.000 1.083 20 Q CA -0.677 55.119 55.803 -0.011 0.000 0.962 20 Q CB 0.130 28.864 28.738 -0.008 0.000 1.104 20 Q HN 0.063 nan 8.270 nan 0.000 0.376 21 P HA 0.346 nan 4.420 nan 0.000 0.269 21 P C -1.527 175.784 177.300 0.019 0.000 1.209 21 P CA 0.040 63.145 63.100 0.008 0.000 0.776 21 P CB 1.115 32.821 31.700 0.009 0.000 0.876 22 A N 1.965 124.804 122.820 0.031 0.000 2.610 22 A HA 0.584 4.904 4.320 -0.000 0.000 0.291 22 A C -1.628 175.997 177.584 0.067 0.000 1.086 22 A CA -0.668 51.399 52.037 0.050 0.000 0.677 22 A CB 0.860 19.903 19.000 0.071 0.000 1.278 22 A HN 0.419 nan 8.150 nan 0.000 0.414 23 L N 2.068 123.331 121.223 0.066 0.000 2.272 23 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 23 L C -0.372 176.553 176.870 0.091 0.000 1.045 23 L CA -0.376 54.504 54.840 0.067 0.000 0.842 23 L CB 0.649 42.731 42.059 0.038 0.000 1.224 23 L HN 0.833 nan 8.230 nan 0.000 0.430 24 H N 3.784 122.864 119.070 0.016 0.000 2.741 24 H HA 0.161 4.717 4.556 -0.000 0.000 0.282 24 H C -0.331 175.012 175.328 0.024 0.000 1.122 24 H CA -0.085 55.973 56.048 0.017 0.000 1.293 24 H CB 0.743 30.515 29.762 0.018 0.000 1.415 24 H HN 0.496 nan 8.280 nan 0.000 0.472 25 Q N 5.145 124.808 119.800 -0.227 0.000 2.430 25 Q HA 0.176 4.516 4.340 -0.000 0.000 0.245 25 Q C -0.644 175.223 176.000 -0.222 0.000 1.021 25 Q CA -0.783 54.936 55.803 -0.140 0.000 0.867 25 Q CB 0.590 29.288 28.738 -0.067 0.000 1.210 25 Q HN 0.744 nan 8.270 nan 0.000 0.487 26 Q N 1.660 121.379 119.800 -0.135 0.000 2.364 26 Q HA 0.107 4.447 4.340 -0.000 0.000 0.267 26 Q C -0.290 175.621 176.000 -0.148 0.000 0.999 26 Q CA 0.434 56.150 55.803 -0.146 0.000 0.886 26 Q CB 0.831 29.592 28.738 0.038 0.000 1.243 26 Q HN 0.577 nan 8.270 nan 0.000 0.415 27 T N -0.637 113.754 114.554 -0.271 0.000 2.770 27 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 27 T C -0.495 173.990 174.700 -0.358 0.000 0.988 27 T CA -0.865 61.123 62.100 -0.186 0.000 0.957 27 T CB 0.693 69.514 68.868 -0.078 0.000 0.930 27 T HN 0.508 nan 8.240 nan 0.000 0.443 28 H N 2.836 121.899 119.070 -0.010 0.000 2.418 28 H HA 0.506 5.063 4.556 0.000 0.000 0.238 28 H C 0.823 176.137 175.328 -0.024 0.000 1.403 28 H CA -0.172 55.868 56.048 -0.013 0.000 1.419 28 H CB 0.483 30.244 29.762 -0.002 0.000 1.463 28 H HN 1.166 nan 8.280 nan 0.000 0.515 29 A N 2.721 125.550 122.820 0.015 0.000 2.416 29 A HA -0.163 4.157 4.320 -0.000 0.000 0.293 29 A C -2.043 175.540 177.584 -0.001 0.000 1.452 29 A CA -0.519 51.510 52.037 -0.013 0.000 0.738 29 A CB -1.921 17.083 19.000 0.006 0.000 1.123 29 A HN 0.401 nan 8.150 nan 0.000 0.389 30 P HA 0.474 nan 4.420 nan 0.000 0.269 30 P C 0.591 177.893 177.300 0.003 0.000 1.215 30 P CA 0.371 63.476 63.100 0.007 0.000 0.780 30 P CB 0.529 32.234 31.700 0.010 0.000 0.898 31 A N 3.626 126.456 122.820 0.016 0.000 2.346 31 A HA 0.282 4.602 4.320 -0.000 0.000 0.252 31 A C -1.293 176.306 177.584 0.024 0.000 1.089 31 A CA -0.862 51.185 52.037 0.017 0.000 0.797 31 A CB -0.942 18.069 19.000 0.018 0.000 1.047 31 A HN 0.421 nan 8.150 nan 0.000 0.494 32 P HA -0.149 nan 4.420 nan 0.000 0.217 32 P C 1.405 178.732 177.300 0.045 0.000 1.148 32 P CA 2.124 65.248 63.100 0.041 0.000 0.828 32 P CB -0.119 31.602 31.700 0.035 0.000 0.783 33 T N -3.624 110.950 114.554 0.034 0.000 3.051 33 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 33 T C 1.251 175.975 174.700 0.041 0.000 1.127 33 T CA 0.876 62.995 62.100 0.033 0.000 1.107 33 T CB -0.454 68.429 68.868 0.024 0.000 0.898 33 T HN 0.076 nan 8.240 nan 0.000 0.517 34 E N 0.408 120.636 120.200 0.047 0.000 2.481 34 E HA 0.241 4.591 4.350 -0.000 0.000 0.198 34 E C 0.009 176.656 176.600 0.079 0.000 1.027 34 E CA -0.078 56.354 56.400 0.054 0.000 0.900 34 E CB 0.399 30.127 29.700 0.047 0.000 0.993 34 E HN 0.500 nan 8.360 nan 0.000 0.482 35 I N 2.804 123.429 120.570 0.093 0.000 2.328 35 I HA 0.099 4.268 4.170 -0.000 0.000 0.287 35 I C 0.847 177.046 176.117 0.136 0.000 1.012 35 I CA -0.277 61.108 61.300 0.141 0.000 1.195 35 I CB 0.657 38.761 38.000 0.174 0.000 1.350 35 I HN -0.159 nan 8.210 nan 0.000 0.464 36 T N 1.278 115.910 114.554 0.129 0.000 2.816 36 T HA 0.152 4.502 4.350 -0.000 0.000 0.282 36 T C 1.275 176.069 174.700 0.156 0.000 0.993 36 T CA -0.108 62.062 62.100 0.117 0.000 0.994 36 T CB 1.210 70.131 68.868 0.089 0.000 1.025 36 T HN 0.629 nan 8.240 nan 0.000 0.529 37 H N 0.335 119.447 119.070 0.069 0.000 2.387 37 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 37 H C 1.994 177.401 175.328 0.131 0.000 1.090 37 H CA 2.537 58.633 56.048 0.079 0.000 1.332 37 H CB -0.845 28.929 29.762 0.019 0.000 1.386 37 H HN 0.692 nan 8.280 nan 0.000 0.516 38 T N 0.947 115.489 114.554 -0.020 0.000 2.684 38 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 38 T C 1.927 176.573 174.700 -0.089 0.000 1.036 38 T CA 1.335 63.388 62.100 -0.078 0.000 1.148 38 T CB -0.328 68.540 68.868 -0.000 0.000 0.863 38 T HN 0.123 nan 8.240 nan 0.000 0.436 39 L N 0.240 121.457 121.223 -0.011 0.000 2.056 39 L HA 0.123 4.462 4.340 -0.000 0.000 0.207 39 L C 1.998 178.917 176.870 0.083 0.000 1.078 39 L CA 1.315 56.149 54.840 -0.009 0.000 0.749 39 L CB -1.236 40.895 42.059 0.120 0.000 0.901 39 L HN 0.256 nan 8.230 nan 0.000 0.433 40 F N 0.409 120.357 119.950 -0.004 0.000 2.126 40 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 40 F C 2.830 178.596 175.800 -0.057 0.000 1.096 40 F CA 1.821 59.834 58.000 0.021 0.000 1.255 40 F CB -0.142 38.857 39.000 -0.002 0.000 0.997 40 F HN 0.012 nan 8.300 nan 0.000 0.479 41 R N 0.218 120.718 120.500 -0.001 0.000 2.092 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 41 R C 2.294 178.521 176.300 -0.121 0.000 1.119 41 R CA 1.213 57.267 56.100 -0.077 0.000 0.970 41 R CB -0.539 29.653 30.300 -0.180 0.000 0.864 41 R HN 0.372 nan 8.270 nan 0.000 0.440 42 A N -0.178 122.545 122.820 -0.161 0.000 1.898 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 42 A C 1.763 179.205 177.584 -0.236 0.000 1.181 42 A CA 0.988 52.896 52.037 -0.215 0.000 0.620 42 A CB -0.617 18.203 19.000 -0.300 0.000 0.819 42 A HN 0.429 nan 8.150 nan 0.000 0.442 43 Y N 0.905 121.106 120.300 -0.165 0.000 2.263 43 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 43 Y C 2.773 178.530 175.900 -0.239 0.000 1.130 43 Y CA 1.618 59.605 58.100 -0.189 0.000 1.179 43 Y CB -0.549 37.785 38.460 -0.209 0.000 0.998 43 Y HN 0.454 nan 8.280 nan 0.000 0.532 44 T N -0.823 113.621 114.554 -0.183 0.000 3.188 44 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 44 T C 0.647 175.268 174.700 -0.131 0.000 1.077 44 T CA -0.629 61.334 62.100 -0.228 0.000 0.967 44 T CB -0.586 68.021 68.868 -0.434 0.000 1.006 44 T HN 0.245 nan 8.240 nan 0.000 0.552 45 R N 0.604 121.042 120.500 -0.103 0.000 2.827 45 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 45 R C -0.805 175.443 176.300 -0.086 0.000 1.048 45 R CA -0.632 55.422 56.100 -0.076 0.000 1.173 45 R CB 0.153 30.409 30.300 -0.075 0.000 1.070 45 R HN 0.049 nan 8.270 nan 0.000 0.498 46 V N 3.843 123.716 119.914 -0.069 0.000 2.368 46 V HA 0.123 4.243 4.120 -0.000 0.000 0.266 46 V C -1.484 174.535 176.094 -0.126 0.000 1.045 46 V CA -1.774 60.451 62.300 -0.125 0.000 0.899 46 V CB 1.158 32.932 31.823 -0.080 0.000 1.006 46 V HN 0.796 nan 8.190 nan 0.000 0.470 47 P HA -0.237 nan 4.420 nan 0.000 0.218 47 P C 1.420 178.422 177.300 -0.498 0.000 1.152 47 P CA 1.921 64.781 63.100 -0.400 0.000 0.857 47 P CB -0.094 31.245 31.700 -0.601 0.000 0.787 48 H N -2.718 115.984 119.070 -0.613 0.000 2.546 48 H HA 0.024 4.580 4.556 -0.000 0.000 0.277 48 H C 0.465 175.736 175.328 -0.094 0.000 1.004 48 H CA 0.008 55.840 56.048 -0.359 0.000 1.231 48 H CB -0.426 29.211 29.762 -0.207 0.000 1.382 48 H HN -0.017 nan 8.280 nan 0.000 0.580 49 D N 2.185 122.641 120.400 0.094 0.000 2.551 49 D HA -0.001 4.639 4.640 -0.000 0.000 0.223 49 D C 1.250 177.550 176.300 0.000 0.000 1.144 49 D CA -0.168 53.812 54.000 -0.032 0.000 1.025 49 D CB 0.703 41.513 40.800 0.017 0.000 1.085 49 D HN 0.417 nan 8.370 nan 0.000 0.506 50 V N 0.917 120.842 119.914 0.018 0.000 3.660 50 V HA 0.449 4.568 4.120 -0.000 0.000 0.276 50 V C 1.180 177.286 176.094 0.021 0.000 1.317 50 V CA 0.065 62.390 62.300 0.042 0.000 1.097 50 V CB -0.257 31.625 31.823 0.098 0.000 0.863 50 V HN 0.327 nan 8.190 nan 0.000 0.438 51 G N 0.663 109.462 108.800 -0.001 0.000 2.225 51 G HA2 0.408 4.368 3.960 -0.000 0.000 0.245 51 G HA3 0.408 4.368 3.960 -0.000 0.000 0.245 51 G C 1.200 176.100 174.900 -0.000 0.000 1.249 51 G CA 0.616 45.714 45.100 -0.004 0.000 0.919 51 G HN 1.645 nan 8.290 nan 0.000 0.486 52 G N 1.730 110.533 108.800 0.005 0.000 2.213 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 52 G C 0.323 175.228 174.900 0.008 0.000 0.991 52 G CA 0.303 45.406 45.100 0.005 0.000 0.629 52 G HN 0.784 nan 8.290 nan 0.000 0.517 53 E N 1.067 121.274 120.200 0.012 0.000 2.373 53 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 53 E C 0.870 177.479 176.600 0.015 0.000 1.032 53 E CA 0.116 56.524 56.400 0.014 0.000 0.889 53 E CB 0.940 30.652 29.700 0.021 0.000 0.984 53 E HN 0.685 nan 8.360 nan 0.000 0.425 54 A N 3.376 126.203 122.820 0.011 0.000 2.462 54 A HA 0.169 4.489 4.320 -0.000 0.000 0.243 54 A C -0.097 177.496 177.584 0.014 0.000 1.076 54 A CA 0.098 52.141 52.037 0.011 0.000 0.773 54 A CB 0.484 19.488 19.000 0.007 0.000 1.010 54 A HN 0.625 nan 8.150 nan 0.000 0.493 55 D N -0.411 119.997 120.400 0.013 0.000 2.639 55 D HA 0.442 5.082 4.640 -0.000 0.000 0.271 55 D C -0.595 175.706 176.300 0.001 0.000 1.254 55 D CA 0.046 54.053 54.000 0.011 0.000 0.810 55 D CB 2.044 42.857 40.800 0.022 0.000 1.351 55 D HN 0.700 nan 8.370 nan 0.000 0.427 56 V N -0.782 119.126 119.914 -0.010 0.000 3.134 56 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 56 V C -2.355 173.706 176.094 -0.054 0.000 1.069 56 V CA -1.288 60.997 62.300 -0.026 0.000 1.048 56 V CB 0.547 32.355 31.823 -0.027 0.000 1.119 56 V HN 0.441 nan 8.190 nan 0.000 0.461 57 P HA 0.587 nan 4.420 nan 0.000 0.280 57 P C -0.610 176.578 177.300 -0.186 0.000 1.244 57 P CA -0.195 62.828 63.100 -0.128 0.000 0.784 57 P CB 0.578 32.223 31.700 -0.093 0.000 0.913 58 I N -2.153 118.208 120.570 -0.348 0.000 2.689 58 I HA 0.512 4.681 4.170 -0.000 0.000 0.299 58 I C -0.227 175.600 176.117 -0.484 0.000 1.059 58 I CA -1.272 59.824 61.300 -0.340 0.000 1.055 58 I CB 2.620 40.452 38.000 -0.279 0.000 1.243 58 I HN 0.181 nan 8.210 nan 0.000 0.425 59 E N 4.200 124.243 120.200 -0.263 0.000 1.944 59 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 59 E C -1.221 175.300 176.600 -0.132 0.000 1.195 59 E CA -0.566 55.720 56.400 -0.190 0.000 0.926 59 E CB 0.267 29.914 29.700 -0.089 0.000 1.051 59 E HN 0.504 nan 8.360 nan 0.000 0.404 60 Y N 3.341 123.612 120.300 -0.048 0.000 2.712 60 Y HA -0.004 4.546 4.550 -0.000 0.000 0.333 60 Y C 0.610 176.474 175.900 -0.060 0.000 1.225 60 Y CA 0.419 58.451 58.100 -0.114 0.000 1.499 60 Y CB 0.084 38.475 38.460 -0.115 0.000 1.288 60 Y HN 0.543 nan 8.280 nan 0.000 0.575 61 H N -0.657 118.494 119.070 0.135 0.000 2.731 61 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 61 H C -0.920 174.416 175.328 0.014 0.000 1.168 61 H CA -1.213 54.864 56.048 0.048 0.000 1.181 61 H CB 1.132 30.906 29.762 0.019 0.000 1.743 61 H HN 0.405 nan 8.280 nan 0.000 0.547 62 E N 0.692 120.998 120.200 0.178 0.000 2.250 62 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 62 E C -0.739 175.955 176.600 0.157 0.000 1.033 62 E CA -0.830 55.621 56.400 0.085 0.000 0.888 62 E CB 2.145 31.861 29.700 0.027 0.000 1.151 62 E HN 0.616 nan 8.360 nan 0.000 0.412 63 K N 1.218 121.662 120.400 0.072 0.000 2.468 63 K HA 0.217 4.536 4.320 -0.000 0.000 0.252 63 K C -0.808 175.784 176.600 -0.014 0.000 0.932 63 K CA -0.402 55.914 56.287 0.048 0.000 0.794 63 K CB 1.491 34.035 32.500 0.073 0.000 1.241 63 K HN 0.342 nan 8.250 nan 0.000 0.428 64 E N 2.098 122.284 120.200 -0.023 0.000 2.398 64 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 64 E C -0.693 175.866 176.600 -0.067 0.000 1.046 64 E CA 0.161 56.537 56.400 -0.041 0.000 0.908 64 E CB 0.795 30.476 29.700 -0.031 0.000 0.963 64 E HN 0.425 nan 8.360 nan 0.000 0.431 65 E N 2.361 122.506 120.200 -0.092 0.000 2.289 65 E HA 0.070 4.420 4.350 -0.000 0.000 0.278 65 E C -0.356 176.146 176.600 -0.163 0.000 1.032 65 E CA -0.280 56.029 56.400 -0.151 0.000 0.854 65 E CB 0.821 30.425 29.700 -0.161 0.000 1.046 65 E HN 0.298 nan 8.360 nan 0.000 0.409 66 E N 2.380 122.417 120.200 -0.272 0.000 2.343 66 E HA 0.073 4.423 4.350 -0.000 0.000 0.269 66 E C 1.129 177.600 176.600 -0.214 0.000 1.047 66 E CA -0.126 56.129 56.400 -0.242 0.000 0.874 66 E CB 1.254 30.659 29.700 -0.492 0.000 1.033 66 E HN 0.530 nan 8.360 nan 0.000 0.409 67 I N 1.566 122.142 120.570 0.011 0.000 2.208 67 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 67 I C 2.383 178.602 176.117 0.170 0.000 1.097 67 I CA 1.218 62.568 61.300 0.085 0.000 1.363 67 I CB -0.306 37.792 38.000 0.165 0.000 1.051 67 I HN 0.688 nan 8.210 nan 0.000 0.413 68 W N 1.855 123.294 121.300 0.231 0.000 2.425 68 W HA -0.112 4.548 4.660 0.000 0.000 0.277 68 W C 1.613 178.118 176.519 -0.023 0.000 1.231 68 W CA 0.725 58.170 57.345 0.167 0.000 1.248 68 W CB -0.897 28.563 29.460 -0.000 0.000 1.117 68 W HN 0.222 nan 8.180 nan 0.000 0.568 69 E N 1.214 120.930 120.200 -0.806 0.000 2.072 69 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 69 E C 2.483 178.612 176.600 -0.785 0.000 0.982 69 E CA 1.388 57.079 56.400 -1.183 0.000 0.803 69 E CB -0.406 28.480 29.700 -1.357 0.000 0.755 69 E HN 0.275 nan 8.360 nan 0.000 0.453 70 L N 1.241 122.211 121.223 -0.421 0.000 2.083 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 70 L C 2.095 178.942 176.870 -0.037 0.000 1.083 70 L CA 0.698 55.420 54.840 -0.198 0.000 0.752 70 L CB -0.471 41.520 42.059 -0.112 0.000 0.899 70 L HN 0.128 nan 8.230 nan 0.000 0.433 71 N N -0.507 118.201 118.700 0.012 0.000 2.188 71 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 71 N C 1.863 177.451 175.510 0.130 0.000 1.018 71 N CA 1.635 54.746 53.050 0.102 0.000 0.858 71 N CB -0.319 38.276 38.487 0.181 0.000 0.989 71 N HN 0.257 nan 8.380 nan 0.000 0.426 72 T N 0.859 115.486 114.554 0.122 0.000 2.777 72 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 72 T C 1.624 176.463 174.700 0.231 0.000 1.040 72 T CA 0.604 62.831 62.100 0.212 0.000 1.141 72 T CB -0.373 68.664 68.868 0.281 0.000 0.868 72 T HN 0.166 nan 8.240 nan 0.000 0.444 73 F N 2.369 122.275 119.950 -0.074 0.000 2.095 73 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 73 F C 2.445 178.334 175.800 0.149 0.000 1.104 73 F CA 1.016 59.022 58.000 0.010 0.000 1.232 73 F CB -0.824 38.079 39.000 -0.162 0.000 0.987 73 F HN 0.141 nan 8.300 nan 0.000 0.475 74 A N -0.721 122.121 122.820 0.037 0.000 1.902 74 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 74 A C 2.221 179.831 177.584 0.042 0.000 1.181 74 A CA 2.291 54.326 52.037 -0.004 0.000 0.623 74 A CB -1.458 17.594 19.000 0.086 0.000 0.818 74 A HN 0.446 nan 8.150 nan 0.000 0.443 75 T N -0.826 113.791 114.554 0.105 0.000 2.746 75 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 75 T C 1.916 176.726 174.700 0.183 0.000 1.039 75 T CA 1.644 63.821 62.100 0.129 0.000 1.142 75 T CB -0.621 68.334 68.868 0.146 0.000 0.866 75 T HN 0.593 nan 8.240 nan 0.000 0.444 76 C N 1.429 120.895 119.300 0.276 0.000 2.429 76 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 76 C C 2.819 178.027 174.990 0.365 0.000 1.262 76 C CA 0.337 59.637 59.018 0.470 0.000 1.733 76 C CB -0.833 27.294 27.740 0.646 0.000 2.010 76 C HN 0.524 nan 8.230 nan 0.000 0.483 77 E N -0.251 120.001 120.200 0.087 0.000 2.107 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 77 E C 2.169 178.902 176.600 0.222 0.000 0.982 77 E CA 0.987 57.418 56.400 0.051 0.000 0.809 77 E CB -0.454 29.122 29.700 -0.207 0.000 0.756 77 E HN 0.665 nan 8.360 nan 0.000 0.459 78 C N 0.624 120.060 119.300 0.228 0.000 2.440 78 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 78 C C 2.808 177.909 174.990 0.185 0.000 1.295 78 C CA 0.222 59.416 59.018 0.292 0.000 1.738 78 C CB -1.046 26.800 27.740 0.177 0.000 1.987 78 C HN 0.360 nan 8.230 nan 0.000 0.492 79 L N 0.804 122.121 121.223 0.158 0.000 2.083 79 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 79 L C 2.810 179.805 176.870 0.208 0.000 1.083 79 L CA 1.586 56.443 54.840 0.028 0.000 0.752 79 L CB -0.603 41.346 42.059 -0.185 0.000 0.899 79 L HN 0.352 nan 8.230 nan 0.000 0.433 80 A N -0.734 122.372 122.820 0.476 0.000 1.897 80 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 80 A C 1.995 179.780 177.584 0.336 0.000 1.181 80 A CA 1.006 53.325 52.037 0.470 0.000 0.620 80 A CB -0.970 18.216 19.000 0.309 0.000 0.821 80 A HN 0.607 nan 8.150 nan 0.000 0.443 81 W N 1.404 122.759 121.300 0.092 0.000 2.321 81 W HA -0.149 4.511 4.660 -0.000 0.000 0.306 81 W C 1.167 177.706 176.519 0.032 0.000 1.217 81 W CA 1.811 59.184 57.345 0.047 0.000 1.257 81 W CB -0.227 29.249 29.460 0.027 0.000 1.145 81 W HN 0.142 nan 8.180 nan 0.000 0.509 82 R N 0.320 120.869 120.500 0.081 0.000 2.449 82 R HA 0.222 4.561 4.340 -0.000 0.000 0.262 82 R C 1.543 177.817 176.300 -0.043 0.000 1.006 82 R CA 0.495 56.524 56.100 -0.118 0.000 1.104 82 R CB -1.065 29.069 30.300 -0.277 0.000 1.206 82 R HN 0.323 nan 8.270 nan 0.000 0.538 83 G N 0.016 108.857 108.800 0.068 0.000 2.155 83 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 83 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 83 G C 0.912 175.857 174.900 0.075 0.000 0.983 83 G CA 0.478 45.627 45.100 0.081 0.000 0.676 83 G HN 0.270 nan 8.290 nan 0.000 0.528 84 V N -0.960 118.956 119.914 0.004 0.000 2.515 84 V HA 0.222 4.342 4.120 -0.000 0.000 0.250 84 V C 1.165 177.356 176.094 0.163 0.000 1.058 84 V CA 2.429 64.691 62.300 -0.064 0.000 1.064 84 V CB -0.667 30.922 31.823 -0.389 0.000 0.675 84 V HN 1.071 nan 8.190 nan 0.000 0.461 85 W N -1.418 119.916 121.300 0.055 0.000 2.982 85 W HA 0.577 5.237 4.660 -0.000 0.000 0.344 85 W C -0.618 175.925 176.519 0.040 0.000 1.215 85 W CA -1.109 56.268 57.345 0.053 0.000 1.182 85 W CB -0.060 29.427 29.460 0.045 0.000 1.437 85 W HN -0.082 nan 8.180 nan 0.000 0.570 86 T N -1.709 112.949 114.554 0.172 0.000 2.944 86 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 86 T C 1.031 175.577 174.700 -0.257 0.000 1.010 86 T CA 0.070 62.170 62.100 0.000 0.000 1.025 86 T CB 1.655 70.528 68.868 0.009 0.000 1.079 86 T HN 1.163 nan 8.240 nan 0.000 0.516 87 A N 0.258 122.933 122.820 -0.240 0.000 1.972 87 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 87 A C 2.252 179.634 177.584 -0.336 0.000 1.169 87 A CA 1.067 52.891 52.037 -0.355 0.000 0.635 87 A CB -0.805 18.083 19.000 -0.186 0.000 0.810 87 A HN 0.848 nan 8.150 nan 0.000 0.446 88 E N 0.102 120.182 120.200 -0.200 0.000 2.106 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 88 E C 1.901 178.395 176.600 -0.176 0.000 0.984 88 E CA 1.172 57.481 56.400 -0.152 0.000 0.806 88 E CB -0.258 29.395 29.700 -0.077 0.000 0.750 88 E HN 0.780 nan 8.360 nan 0.000 0.458 89 E N 0.338 120.436 120.200 -0.169 0.000 2.072 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 89 E C 2.217 178.676 176.600 -0.236 0.000 0.985 89 E CA 0.722 57.059 56.400 -0.104 0.000 0.801 89 E CB -0.086 29.643 29.700 0.049 0.000 0.750 89 E HN 0.078 nan 8.360 nan 0.000 0.452 90 R N 1.273 121.399 120.500 -0.624 0.000 2.070 90 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 90 R C 2.278 178.255 176.300 -0.538 0.000 1.137 90 R CA 1.472 56.989 56.100 -0.972 0.000 0.945 90 R CB -0.017 29.305 30.300 -1.629 0.000 0.845 90 R HN 0.032 nan 8.270 nan 0.000 0.430 91 R N -0.004 120.230 120.500 -0.443 0.000 2.083 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 91 R C 2.565 178.727 176.300 -0.229 0.000 1.137 91 R CA 1.525 57.441 56.100 -0.306 0.000 0.951 91 R CB -0.512 29.674 30.300 -0.190 0.000 0.851 91 R HN 0.223 nan 8.270 nan 0.000 0.434 92 R N 1.903 122.286 120.500 -0.195 0.000 2.081 92 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 92 R C 1.650 177.858 176.300 -0.153 0.000 1.131 92 R CA 1.770 57.764 56.100 -0.177 0.000 0.960 92 R CB -0.061 30.168 30.300 -0.119 0.000 0.856 92 R HN 0.216 nan 8.270 nan 0.000 0.436 93 K N 0.059 120.395 120.400 -0.107 0.000 2.062 93 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 93 K C 2.239 178.809 176.600 -0.050 0.000 1.051 93 K CA 1.317 57.581 56.287 -0.038 0.000 0.941 93 K CB -0.134 32.408 32.500 0.070 0.000 0.719 93 K HN 0.290 nan 8.250 nan 0.000 0.440 94 Q N 0.709 120.441 119.800 -0.113 0.000 2.096 94 Q HA -0.066 4.274 4.340 -0.000 0.000 0.197 94 Q C 1.061 177.024 176.000 -0.062 0.000 0.964 94 Q CA 1.137 56.869 55.803 -0.118 0.000 0.838 94 Q CB 0.298 28.849 28.738 -0.312 0.000 0.906 94 Q HN 0.241 nan 8.270 nan 0.000 0.444 95 N N -1.163 117.475 118.700 -0.104 0.000 2.254 95 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 95 N C 0.700 176.032 175.510 -0.296 0.000 1.107 95 N CA 0.357 53.394 53.050 -0.022 0.000 0.869 95 N CB 0.681 39.192 38.487 0.042 0.000 0.983 95 N HN 0.251 nan 8.380 nan 0.000 0.487 96 C N -0.550 118.573 119.300 -0.295 0.000 2.646 96 C HA 0.196 4.656 4.460 -0.000 0.000 0.428 96 C C 1.850 176.725 174.990 -0.193 0.000 1.492 96 C CA -0.227 58.577 59.018 -0.356 0.000 2.538 96 C CB -0.166 27.306 27.740 -0.446 0.000 2.609 96 C HN 0.184 nan 8.230 nan 0.000 0.594 97 D N 2.432 122.754 120.400 -0.131 0.000 2.221 97 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 97 D C 2.103 178.385 176.300 -0.030 0.000 0.982 97 D CA 1.575 55.534 54.000 -0.069 0.000 0.857 97 D CB -0.379 40.397 40.800 -0.040 0.000 0.934 97 D HN 0.510 nan 8.370 nan 0.000 0.475 98 V N -2.429 117.481 119.914 -0.006 0.000 2.867 98 V HA 0.147 4.267 4.120 -0.000 0.000 0.260 98 V C 1.180 177.302 176.094 0.046 0.000 1.099 98 V CA 0.786 63.112 62.300 0.043 0.000 1.122 98 V CB -1.309 30.572 31.823 0.097 0.000 0.708 98 V HN 0.254 nan 8.190 nan 0.000 0.490 99 G N -0.230 108.578 108.800 0.013 0.000 2.705 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 99 G C -0.107 174.838 174.900 0.074 0.000 1.285 99 G CA 0.351 45.461 45.100 0.017 0.000 0.800 99 G HN 0.639 nan 8.290 nan 0.000 0.611 100 Q N -0.101 119.734 119.800 0.059 0.000 2.062 100 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 100 Q C 2.776 178.865 176.000 0.149 0.000 0.996 100 Q CA 3.634 59.502 55.803 0.108 0.000 0.859 100 Q CB -0.677 28.104 28.738 0.072 0.000 0.920 100 Q HN 0.877 nan 8.270 nan 0.000 0.415 101 T N -0.529 114.088 114.554 0.104 0.000 2.643 101 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 101 T C 1.766 176.527 174.700 0.101 0.000 1.045 101 T CA 1.626 63.781 62.100 0.091 0.000 1.155 101 T CB -0.498 68.410 68.868 0.066 0.000 0.863 101 T HN 0.133 nan 8.240 nan 0.000 0.420 102 V N 0.420 120.397 119.914 0.106 0.000 2.515 102 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 102 V C 2.030 178.202 176.094 0.130 0.000 1.058 102 V CA 1.346 63.708 62.300 0.104 0.000 1.064 102 V CB -0.738 31.145 31.823 0.098 0.000 0.675 102 V HN 0.492 nan 8.190 nan 0.000 0.461 103 Y N 0.348 120.676 120.300 0.046 0.000 2.207 103 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 103 Y C 1.977 177.919 175.900 0.071 0.000 1.156 103 Y CA 1.790 59.920 58.100 0.051 0.000 1.182 103 Y CB 0.029 38.511 38.460 0.036 0.000 0.979 103 Y HN 0.192 nan 8.280 nan 0.000 0.521 104 L N -1.943 119.286 121.223 0.009 0.000 2.638 104 L HA 0.248 4.588 4.340 -0.000 0.000 0.232 104 L C 2.302 179.172 176.870 0.000 0.000 1.099 104 L CA 0.556 55.365 54.840 -0.051 0.000 0.883 104 L CB -0.078 42.005 42.059 0.040 0.000 1.136 104 L HN 0.207 nan 8.230 nan 0.000 0.492 105 G N -0.406 108.414 108.800 0.034 0.000 2.539 105 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 105 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 105 G C 0.878 175.808 174.900 0.050 0.000 1.141 105 G CA 0.047 45.174 45.100 0.044 0.000 0.806 105 G HN -0.060 nan 8.290 nan 0.000 0.533 106 M N 0.424 120.057 119.600 0.055 0.000 2.573 106 M HA 0.404 4.884 4.480 -0.000 0.000 0.309 106 M C -2.493 173.868 176.300 0.102 0.000 1.202 106 M CA -2.274 53.076 55.300 0.084 0.000 0.975 106 M CB 1.103 33.761 32.600 0.096 0.000 1.600 106 M HN -0.209 nan 8.290 nan 0.000 0.479 107 P HA 0.125 nan 4.420 nan 0.000 0.274 107 P C 0.317 177.778 177.300 0.269 0.000 1.231 107 P CA -0.219 63.014 63.100 0.222 0.000 0.790 107 P CB 0.503 32.385 31.700 0.302 0.000 0.951 108 Y N 1.864 122.219 120.300 0.092 0.000 2.002 108 Y HA -0.354 4.196 4.550 -0.000 0.000 0.268 108 Y C 1.697 177.722 175.900 0.209 0.000 1.177 108 Y CA 1.928 60.069 58.100 0.068 0.000 1.111 108 Y CB -0.946 37.466 38.460 -0.081 0.000 0.952 108 Y HN 0.306 nan 8.280 nan 0.000 0.491 109 Y N 0.487 121.004 120.300 0.361 0.000 2.509 109 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 109 Y C 2.494 178.703 175.900 0.516 0.000 1.133 109 Y CA 0.817 59.052 58.100 0.226 0.000 1.283 109 Y CB -0.862 37.533 38.460 -0.109 0.000 1.001 109 Y HN 0.306 nan 8.280 nan 0.000 0.555 110 G N -0.323 108.867 108.800 0.651 0.000 2.408 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 110 G C 1.834 176.949 174.900 0.359 0.000 1.150 110 G CA 0.457 45.854 45.100 0.494 0.000 0.776 110 G HN 0.289 nan 8.290 nan 0.000 0.542 111 R N -0.998 119.690 120.500 0.313 0.000 2.090 111 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 111 R C 2.345 178.809 176.300 0.273 0.000 1.110 111 R CA 1.033 57.268 56.100 0.224 0.000 0.973 111 R CB -0.298 30.084 30.300 0.136 0.000 0.869 111 R HN 0.450 nan 8.270 nan 0.000 0.440 112 W N 0.892 122.266 121.300 0.123 0.000 2.355 112 W HA -0.164 4.496 4.660 -0.000 0.000 0.309 112 W C 2.052 178.742 176.519 0.286 0.000 1.206 112 W CA 0.744 58.204 57.345 0.191 0.000 1.284 112 W CB -0.706 28.926 29.460 0.286 0.000 1.145 112 W HN 0.067 nan 8.180 nan 0.000 0.502 113 L N 0.013 121.584 121.223 0.580 0.000 2.027 113 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 113 L C 2.137 179.168 176.870 0.269 0.000 1.074 113 L CA 1.862 56.952 54.840 0.417 0.000 0.745 113 L CB -1.219 41.080 42.059 0.401 0.000 0.898 113 L HN -0.014 nan 8.230 nan 0.000 0.433 114 L N -0.979 120.381 121.223 0.227 0.000 2.079 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 114 L C 2.253 179.217 176.870 0.158 0.000 1.081 114 L CA 1.836 56.768 54.840 0.154 0.000 0.752 114 L CB -0.940 41.197 42.059 0.131 0.000 0.896 114 L HN 0.306 nan 8.230 nan 0.000 0.433 115 T N -0.569 114.108 114.554 0.204 0.000 2.951 115 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 115 T C 1.964 176.830 174.700 0.276 0.000 1.073 115 T CA 0.968 63.207 62.100 0.232 0.000 1.134 115 T CB -0.082 68.917 68.868 0.217 0.000 0.884 115 T HN 0.429 nan 8.240 nan 0.000 0.479 116 A N 1.492 124.478 122.820 0.276 0.000 1.898 116 A HA 0.262 4.581 4.320 -0.000 0.000 0.216 116 A C 2.624 180.200 177.584 -0.013 0.000 1.181 116 A CA 1.547 53.656 52.037 0.119 0.000 0.620 116 A CB -0.978 18.148 19.000 0.210 0.000 0.819 116 A HN 0.485 nan 8.150 nan 0.000 0.442 117 A N -0.276 122.578 122.820 0.057 0.000 1.930 117 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 117 A C 2.168 179.758 177.584 0.009 0.000 1.175 117 A CA 1.965 54.018 52.037 0.027 0.000 0.627 117 A CB -0.413 18.617 19.000 0.051 0.000 0.815 117 A HN 0.446 nan 8.150 nan 0.000 0.443 118 R N -0.309 120.213 120.500 0.038 0.000 2.081 118 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 118 R C 1.777 178.081 176.300 0.007 0.000 1.131 118 R CA 1.743 57.865 56.100 0.037 0.000 0.960 118 R CB -0.741 29.607 30.300 0.080 0.000 0.856 118 R HN 0.449 nan 8.270 nan 0.000 0.436 119 I N 0.233 120.777 120.570 -0.044 0.000 2.361 119 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 119 I C 1.595 177.678 176.117 -0.056 0.000 1.133 119 I CA 1.296 62.535 61.300 -0.102 0.000 1.413 119 I CB -0.087 37.632 38.000 -0.469 0.000 1.073 119 I HN 0.227 nan 8.210 nan 0.000 0.424 120 L N -1.051 120.135 121.223 -0.062 0.000 2.083 120 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 120 L C 2.441 179.331 176.870 0.034 0.000 1.083 120 L CA 1.072 55.939 54.840 0.045 0.000 0.752 120 L CB -0.783 41.273 42.059 -0.004 0.000 0.899 120 L HN 0.112 nan 8.230 nan 0.000 0.433 121 V N -0.779 119.125 119.914 -0.016 0.000 2.379 121 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 121 V C 2.050 178.106 176.094 -0.064 0.000 1.035 121 V CA 1.476 63.749 62.300 -0.045 0.000 1.035 121 V CB -0.403 31.391 31.823 -0.048 0.000 0.673 121 V HN 0.356 nan 8.190 nan 0.000 0.457 122 D N 0.423 120.796 120.400 -0.045 0.000 2.144 122 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 122 D C 1.914 178.152 176.300 -0.103 0.000 0.984 122 D CA 1.194 55.164 54.000 -0.051 0.000 0.834 122 D CB -0.104 40.690 40.800 -0.010 0.000 0.955 122 D HN 0.387 nan 8.370 nan 0.000 0.465 123 K N 0.340 120.649 120.400 -0.151 0.000 2.437 123 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 123 K C -0.000 176.239 176.600 -0.602 0.000 1.024 123 K CA -0.043 56.036 56.287 -0.347 0.000 1.148 123 K CB 0.381 32.682 32.500 -0.332 0.000 0.860 123 K HN 0.067 nan 8.250 nan 0.000 0.515 124 Q N -1.179 118.415 119.800 -0.343 0.000 2.481 124 Q HA -0.221 4.119 4.340 -0.000 0.000 0.272 124 Q C 0.148 175.974 176.000 -0.289 0.000 1.157 124 Q CA 0.408 56.043 55.803 -0.279 0.000 0.935 124 Q CB -1.637 26.957 28.738 -0.241 0.000 1.338 124 Q HN 0.302 nan 8.270 nan 0.000 0.494 125 F N -0.537 119.373 119.950 -0.068 0.000 2.367 125 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 125 F C 1.433 177.193 175.800 -0.065 0.000 1.094 125 F CA 0.942 58.899 58.000 -0.070 0.000 1.409 125 F CB 0.509 39.454 39.000 -0.092 0.000 1.064 125 F HN 0.171 nan 8.300 nan 0.000 0.528 126 V N -3.043 116.916 119.914 0.076 0.000 2.925 126 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 126 V C -0.165 175.910 176.094 -0.030 0.000 1.104 126 V CA -0.843 61.468 62.300 0.019 0.000 0.954 126 V CB 1.198 33.028 31.823 0.012 0.000 1.022 126 V HN 0.057 nan 8.190 nan 0.000 0.427 127 T N 0.988 115.515 114.554 -0.045 0.000 2.874 127 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 127 T C 0.877 175.511 174.700 -0.110 0.000 0.994 127 T CA 0.078 62.135 62.100 -0.072 0.000 1.015 127 T CB 1.430 70.261 68.868 -0.063 0.000 1.028 127 T HN 1.017 nan 8.240 nan 0.000 0.523 128 L N 1.501 122.629 121.223 -0.159 0.000 2.131 128 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 128 L C 2.560 179.192 176.870 -0.397 0.000 1.092 128 L CA 1.971 56.630 54.840 -0.301 0.000 0.759 128 L CB -1.437 40.419 42.059 -0.337 0.000 0.903 128 L HN 0.965 nan 8.230 nan 0.000 0.435 129 T N -0.594 113.829 114.554 -0.218 0.000 2.746 129 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 129 T C 1.690 176.359 174.700 -0.052 0.000 1.039 129 T CA 1.764 63.798 62.100 -0.110 0.000 1.142 129 T CB -0.187 68.655 68.868 -0.044 0.000 0.866 129 T HN 0.476 nan 8.240 nan 0.000 0.444 130 E N 0.369 120.536 120.200 -0.054 0.000 2.110 130 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 130 E C 2.109 178.704 176.600 -0.009 0.000 0.988 130 E CA 0.681 57.068 56.400 -0.021 0.000 0.804 130 E CB -0.190 29.498 29.700 -0.020 0.000 0.745 130 E HN 0.230 nan 8.360 nan 0.000 0.458 131 L N 0.501 121.700 121.223 -0.039 0.000 2.027 131 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 131 L C 1.938 178.861 176.870 0.089 0.000 1.074 131 L CA 1.951 56.791 54.840 -0.000 0.000 0.745 131 L CB -0.513 41.526 42.059 -0.032 0.000 0.898 131 L HN 0.160 nan 8.230 nan 0.000 0.433 132 H N -0.864 118.204 119.070 -0.004 0.000 2.319 132 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 132 H C 1.827 177.151 175.328 -0.006 0.000 1.092 132 H CA 1.141 57.185 56.048 -0.006 0.000 1.302 132 H CB 0.091 29.850 29.762 -0.005 0.000 1.373 132 H HN 0.405 nan 8.280 nan 0.000 0.497 133 N N 0.764 119.541 118.700 0.128 0.000 2.166 133 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 133 N C 1.886 177.423 175.510 0.043 0.000 1.019 133 N CA 0.970 54.059 53.050 0.065 0.000 0.856 133 N CB -0.176 38.336 38.487 0.042 0.000 0.993 133 N HN 0.217 nan 8.380 nan 0.000 0.426 134 K N 1.255 121.679 120.400 0.041 0.000 2.097 134 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 134 K C 1.827 178.443 176.600 0.026 0.000 1.049 134 K CA 0.808 57.112 56.287 0.029 0.000 0.933 134 K CB -0.351 32.164 32.500 0.024 0.000 0.717 134 K HN 0.155 nan 8.250 nan 0.000 0.442 135 I N -0.174 120.417 120.570 0.035 0.000 2.252 135 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 135 I C 1.975 178.095 176.117 0.004 0.000 1.102 135 I CA 0.777 62.087 61.300 0.016 0.000 1.385 135 I CB -0.152 37.861 38.000 0.021 0.000 1.064 135 I HN -0.060 nan 8.210 nan 0.000 0.414 136 V N 0.622 120.542 119.914 0.010 0.000 2.295 136 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 136 V C 2.586 178.681 176.094 0.003 0.000 1.049 136 V CA 1.978 64.278 62.300 0.001 0.000 1.024 136 V CB -0.649 31.177 31.823 0.006 0.000 0.648 136 V HN 0.479 nan 8.190 nan 0.000 0.447 137 E N -0.268 119.937 120.200 0.010 0.000 2.077 137 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 137 E C 2.152 178.757 176.600 0.008 0.000 0.989 137 E CA 1.668 58.073 56.400 0.009 0.000 0.800 137 E CB -0.147 29.560 29.700 0.013 0.000 0.746 137 E HN 0.456 nan 8.360 nan 0.000 0.452 138 M N 0.806 120.411 119.600 0.009 0.000 2.117 138 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 138 M C 2.159 178.459 176.300 0.001 0.000 1.065 138 M CA 1.558 56.863 55.300 0.009 0.000 1.114 138 M CB -0.145 32.459 32.600 0.006 0.000 1.361 138 M HN -0.040 nan 8.290 nan 0.000 0.408 139 R N -0.510 119.986 120.500 -0.008 0.000 2.096 139 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 139 R C 2.112 178.408 176.300 -0.006 0.000 1.127 139 R CA 1.709 57.800 56.100 -0.014 0.000 0.968 139 R CB -0.446 29.842 30.300 -0.020 0.000 0.861 139 R HN 0.550 nan 8.270 nan 0.000 0.440 140 E N 0.161 120.360 120.200 -0.002 0.000 2.077 140 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 140 E C 2.097 178.699 176.600 0.005 0.000 0.989 140 E CA 0.841 57.242 56.400 0.001 0.000 0.800 140 E CB -0.008 29.693 29.700 0.002 0.000 0.746 140 E HN 0.262 nan 8.360 nan 0.000 0.452 141 R N 0.414 120.919 120.500 0.009 0.000 2.080 141 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 141 R C 2.461 178.771 176.300 0.015 0.000 1.137 141 R CA 1.381 57.490 56.100 0.014 0.000 0.943 141 R CB -0.440 29.873 30.300 0.021 0.000 0.846 141 R HN 0.063 nan 8.270 nan 0.000 0.431 142 V N 0.790 120.713 119.914 0.013 0.000 2.261 142 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 142 V C 2.425 178.524 176.094 0.008 0.000 1.047 142 V CA 2.045 64.353 62.300 0.013 0.000 1.015 142 V CB -0.759 31.066 31.823 0.004 0.000 0.642 142 V HN 0.459 nan 8.190 nan 0.000 0.446 143 A N 0.548 123.369 122.820 0.003 0.000 1.978 143 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 143 A C 2.485 180.071 177.584 0.004 0.000 1.170 143 A CA 2.233 54.271 52.037 0.001 0.000 0.636 143 A CB -0.683 18.315 19.000 -0.002 0.000 0.810 143 A HN 0.713 nan 8.150 nan 0.000 0.448 144 S N -2.050 113.653 115.700 0.006 0.000 2.489 144 S HA 0.316 4.786 4.470 -0.000 0.000 0.228 144 S C 1.538 176.142 174.600 0.008 0.000 0.995 144 S CA 1.279 59.482 58.200 0.006 0.000 0.934 144 S CB -0.297 62.907 63.200 0.006 0.000 0.771 144 S HN 1.941 nan 8.310 nan 0.000 0.522 145 G N 0.901 109.708 108.800 0.010 0.000 2.176 145 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.232 145 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.232 145 G C 0.625 175.534 174.900 0.014 0.000 0.986 145 G CA 0.440 45.547 45.100 0.012 0.000 0.643 145 G HN 0.578 nan 8.290 nan 0.000 0.522 146 Q N 0.412 120.221 119.800 0.014 0.000 2.291 146 Q HA 0.365 4.705 4.340 -0.000 0.000 0.205 146 Q C 1.433 177.445 176.000 0.020 0.000 0.970 146 Q CA 1.806 57.618 55.803 0.015 0.000 0.876 146 Q CB -0.182 28.564 28.738 0.014 0.000 0.935 146 Q HN 2.092 nan 8.270 nan 0.000 0.455 147 G N 0.055 108.871 108.800 0.026 0.000 2.707 147 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 147 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 147 G C -1.485 173.445 174.900 0.049 0.000 1.315 147 G CA -0.289 44.833 45.100 0.036 0.000 0.832 147 G HN 0.289 nan 8.290 nan 0.000 0.573 148 L N 2.031 123.298 121.223 0.074 0.000 2.490 148 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 148 L C 1.232 178.176 176.870 0.123 0.000 1.089 148 L CA 1.708 56.617 54.840 0.113 0.000 0.916 148 L CB 0.737 42.888 42.059 0.154 0.000 1.188 148 L HN 2.795 nan 8.230 nan 0.000 0.476 149 G N 3.190 112.022 108.800 0.054 0.000 2.652 149 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.318 149 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.318 149 G C 0.653 175.501 174.900 -0.086 0.000 1.295 149 G CA 0.752 45.839 45.100 -0.022 0.000 0.999 149 G HN 0.888 nan 8.290 nan 0.000 0.548 150 E N 0.071 120.119 120.200 -0.252 0.000 2.489 150 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 150 E C 1.680 178.132 176.600 -0.246 0.000 1.057 150 E CA 0.875 57.121 56.400 -0.258 0.000 0.866 150 E CB -0.028 29.490 29.700 -0.303 0.000 0.916 150 E HN 0.679 nan 8.360 nan 0.000 0.500 151 Y N 0.792 121.115 120.300 0.037 0.000 2.448 151 Y HA 0.273 4.823 4.550 -0.000 0.000 0.289 151 Y C 0.672 176.590 175.900 0.030 0.000 1.114 151 Y CA 0.056 58.181 58.100 0.042 0.000 1.235 151 Y CB 0.524 39.011 38.460 0.046 0.000 1.045 151 Y HN 0.072 nan 8.280 nan 0.000 0.554 152 L N 1.672 122.989 121.223 0.155 0.000 2.562 152 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 152 L C -3.046 173.858 176.870 0.056 0.000 0.949 152 L CA -2.102 52.796 54.840 0.096 0.000 0.879 152 L CB 1.838 43.954 42.059 0.095 0.000 1.278 152 L HN -0.289 nan 8.230 nan 0.000 0.404 153 P HA 0.441 nan 4.420 nan 0.000 0.276 153 P C -2.791 174.522 177.300 0.023 0.000 1.252 153 P CA -1.597 61.517 63.100 0.023 0.000 0.802 153 P CB 0.076 31.786 31.700 0.016 0.000 1.035 154 P HA 0.191 nan 4.420 nan 0.000 0.269 154 P C -0.239 177.069 177.300 0.014 0.000 1.215 154 P CA 0.101 63.210 63.100 0.015 0.000 0.780 154 P CB 0.342 32.048 31.700 0.011 0.000 0.898 155 K N 1.171 121.578 120.400 0.013 0.000 2.218 155 K HA 0.570 4.890 4.320 -0.000 0.000 0.276 155 K C 0.299 176.904 176.600 0.009 0.000 1.022 155 K CA -0.440 55.853 56.287 0.011 0.000 0.946 155 K CB 0.946 33.453 32.500 0.010 0.000 1.000 155 K HN 0.484 nan 8.250 nan 0.000 0.468 156 A N 2.677 125.501 122.820 0.007 0.000 3.791 156 A HA 0.403 4.723 4.320 -0.000 0.000 0.159 156 A C -0.528 177.059 177.584 0.005 0.000 1.359 156 A CA -0.368 51.672 52.037 0.006 0.000 0.899 156 A CB 0.312 19.316 19.000 0.006 0.000 1.642 156 A HN 0.767 nan 8.150 nan 0.000 0.612 157 K N 0.000 120.403 120.400 0.004 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.289 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.003 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543