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 2wwb_1_I DATA FIRST_RESID 1 DATA SEQUENCE MARYGATSTN PAKSASARGS YLRVSFKNTR ETAQAINGWE LTKAQKYLEQ DATA SEQUENCE VLDHQRAIPF RRFNSSIGRT AQGKEFGVTK ARWPAKSVKF VQGLLQNAAA DATA SEQUENCE NAEAKGLDAT KLYVSHIQVN QAPKQRRRTY RAHGRINKYE SSPSHIELVV DATA SEQUENCE TEK 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 A N 1.968 124.814 122.820 0.044 0.000 2.404 2 A HA 0.529 4.849 4.320 0.000 0.000 0.258 2 A C -0.025 177.595 177.584 0.060 0.000 1.644 2 A CA 1.030 53.093 52.037 0.043 0.000 0.847 2 A CB -0.391 18.631 19.000 0.038 0.000 1.473 2 A HN 0.823 nan 8.150 nan 0.000 0.602 3 R N -3.612 116.926 120.500 0.064 0.000 3.565 3 R HA -0.287 4.053 4.340 0.000 0.000 0.593 3 R C 0.195 176.572 176.300 0.128 0.000 0.241 3 R CA 1.719 57.869 56.100 0.082 0.000 1.829 3 R CB -1.623 28.708 30.300 0.052 0.000 0.936 3 R HN 1.032 nan 8.270 nan 0.000 0.596 4 Y N -0.253 120.036 120.300 -0.019 0.000 2.262 4 Y HA 0.229 4.779 4.550 0.000 0.000 0.295 4 Y C 2.411 178.290 175.900 -0.036 0.000 1.121 4 Y CA 2.172 60.262 58.100 -0.016 0.000 1.144 4 Y CB -0.300 38.133 38.460 -0.046 0.000 1.043 4 Y HN 0.764 nan 8.280 nan 0.000 0.528 5 G N -0.815 107.976 108.800 -0.014 0.000 2.838 5 G HA2 0.136 4.096 3.960 0.000 0.000 0.210 5 G HA3 0.136 4.096 3.960 0.000 0.000 0.210 5 G C 0.575 175.413 174.900 -0.103 0.000 1.153 5 G CA 0.316 45.396 45.100 -0.032 0.000 0.778 5 G HN 0.402 nan 8.290 nan 0.000 0.539 6 A N 1.552 124.261 122.820 -0.184 0.000 3.091 6 A HA 0.442 4.762 4.320 0.000 0.000 0.264 6 A C 1.926 179.271 177.584 -0.397 0.000 1.673 6 A CA 0.590 52.514 52.037 -0.190 0.000 1.362 6 A CB -0.863 18.049 19.000 -0.147 0.000 1.137 6 A HN 0.354 nan 8.150 nan 0.000 0.617 7 T N -1.267 113.024 114.554 -0.439 0.000 2.837 7 T HA -0.172 4.178 4.350 0.000 0.000 0.266 7 T C 1.168 175.402 174.700 -0.778 0.000 1.077 7 T CA 1.542 63.265 62.100 -0.628 0.000 1.133 7 T CB -0.624 68.088 68.868 -0.259 0.000 0.830 7 T HN 0.559 nan 8.240 nan 0.000 0.512 8 S N 0.573 115.932 115.700 -0.568 0.000 2.515 8 S HA 0.344 4.814 4.470 0.000 0.000 0.285 8 S C 0.674 175.058 174.600 -0.359 0.000 1.265 8 S CA 0.299 58.289 58.200 -0.350 0.000 1.079 8 S CB 0.510 63.593 63.200 -0.195 0.000 0.877 8 S HN 0.609 nan 8.310 nan 0.000 0.493 9 T N 4.315 118.757 114.554 -0.186 0.000 3.384 9 T HA 0.326 4.676 4.350 0.000 0.000 0.151 9 T C -0.314 174.390 174.700 0.006 0.000 0.896 9 T CA -0.192 61.894 62.100 -0.022 0.000 0.896 9 T CB -0.162 68.789 68.868 0.139 0.000 1.319 9 T HN 0.551 nan 8.240 nan 0.000 0.293 10 N N 0.396 119.103 118.700 0.012 0.000 2.577 10 N HA 0.540 5.280 4.740 0.000 0.000 0.285 10 N C -2.317 173.215 175.510 0.038 0.000 1.309 10 N CA -1.899 51.156 53.050 0.008 0.000 0.798 10 N CB 2.083 40.564 38.487 -0.010 0.000 1.463 10 N HN 0.082 nan 8.380 nan 0.000 0.518 11 P HA 0.075 nan 4.420 nan 0.000 0.242 11 P C -0.068 177.256 177.300 0.041 0.000 1.197 11 P CA 0.594 63.725 63.100 0.052 0.000 0.765 11 P CB 0.134 31.863 31.700 0.048 0.000 0.936 12 A N -0.056 122.783 122.820 0.031 0.000 2.337 12 A HA 0.135 4.455 4.320 0.000 0.000 0.227 12 A C 1.279 178.881 177.584 0.029 0.000 1.259 12 A CA 0.292 52.345 52.037 0.027 0.000 0.870 12 A CB -0.316 18.695 19.000 0.019 0.000 0.927 12 A HN 0.070 nan 8.150 nan 0.000 0.497 13 K N -0.617 119.806 120.400 0.039 0.000 2.788 13 K HA 0.231 4.551 4.320 0.000 0.000 0.190 13 K C -0.485 176.152 176.600 0.062 0.000 1.143 13 K CA 0.072 56.385 56.287 0.043 0.000 1.099 13 K CB 0.708 33.230 32.500 0.037 0.000 0.767 13 K HN 0.203 nan 8.250 nan 0.000 0.466 14 S N -0.050 115.690 115.700 0.067 0.000 2.661 14 S HA 0.885 5.355 4.470 0.000 0.000 0.285 14 S C -1.697 172.943 174.600 0.065 0.000 1.138 14 S CA -0.472 57.781 58.200 0.087 0.000 0.855 14 S CB 1.871 65.142 63.200 0.120 0.000 1.136 14 S HN 0.274 nan 8.310 nan 0.000 0.484 15 A N 1.132 123.989 122.820 0.060 0.000 2.593 15 A HA 0.923 5.243 4.320 0.000 0.000 0.290 15 A C -1.105 176.493 177.584 0.024 0.000 1.126 15 A CA -0.573 51.487 52.037 0.039 0.000 0.695 15 A CB 1.613 20.630 19.000 0.028 0.000 1.290 15 A HN 0.781 nan 8.150 nan 0.000 0.414 16 S N -1.336 114.369 115.700 0.009 0.000 2.570 16 S HA 0.910 5.380 4.470 0.000 0.000 0.270 16 S C -0.731 173.860 174.600 -0.015 0.000 1.149 16 S CA 0.080 58.273 58.200 -0.013 0.000 0.837 16 S CB 1.885 65.088 63.200 0.006 0.000 1.124 16 S HN 2.206 nan 8.310 nan 0.000 0.465 17 A N 1.660 124.461 122.820 -0.030 0.000 2.608 17 A HA 0.895 5.215 4.320 0.000 0.000 0.292 17 A C -1.638 175.928 177.584 -0.030 0.000 1.066 17 A CA -0.976 51.047 52.037 -0.023 0.000 0.676 17 A CB 1.427 20.412 19.000 -0.026 0.000 1.277 17 A HN 0.743 nan 8.150 nan 0.000 0.413 18 R N -0.088 120.400 120.500 -0.019 0.000 2.643 18 R HA 0.613 4.953 4.340 0.000 0.000 0.269 18 R C -0.063 176.223 176.300 -0.024 0.000 1.037 18 R CA -0.487 55.601 56.100 -0.021 0.000 0.894 18 R CB 2.271 32.574 30.300 0.004 0.000 1.238 18 R HN 1.102 nan 8.270 nan 0.000 0.459 19 G N -0.139 108.653 108.800 -0.013 0.000 2.461 19 G HA2 0.515 4.475 3.960 0.000 0.000 0.329 19 G HA3 0.515 4.475 3.960 0.000 0.000 0.329 19 G C -0.981 173.795 174.900 -0.207 0.000 1.170 19 G CA -0.415 44.706 45.100 0.036 0.000 0.935 19 G HN 0.301 nan 8.290 nan 0.000 0.492 20 S N -0.721 114.809 115.700 -0.283 0.000 2.668 20 S HA 0.431 4.901 4.470 0.000 0.000 0.277 20 S C -0.719 173.727 174.600 -0.257 0.000 1.170 20 S CA -0.563 57.203 58.200 -0.723 0.000 0.994 20 S CB 0.115 63.024 63.200 -0.486 0.000 1.051 20 S HN 0.840 nan 8.310 nan 0.000 0.484 21 Y N 2.078 122.285 120.300 -0.156 0.000 3.305 21 Y HA -0.217 4.333 4.550 0.000 0.000 0.212 21 Y C 0.059 175.898 175.900 -0.101 0.000 1.248 21 Y CA 0.314 58.398 58.100 -0.028 0.000 1.359 21 Y CB -1.704 36.757 38.460 0.001 0.000 1.407 21 Y HN 0.549 nan 8.280 nan 0.000 0.572 22 L N 0.399 121.557 121.223 -0.108 0.000 2.343 22 L HA 0.401 4.741 4.340 0.000 0.000 0.275 22 L C 1.109 177.789 176.870 -0.317 0.000 1.056 22 L CA -0.727 53.950 54.840 -0.272 0.000 0.804 22 L CB 1.126 42.865 42.059 -0.533 0.000 1.203 22 L HN 0.135 nan 8.230 nan 0.000 0.440 23 R N 2.155 122.501 120.500 -0.257 0.000 4.394 23 R HA 0.311 4.651 4.340 0.000 0.000 0.257 23 R C -1.211 174.978 176.300 -0.186 0.000 1.727 23 R CA -0.141 55.859 56.100 -0.167 0.000 1.497 23 R CB -0.039 30.203 30.300 -0.097 0.000 1.406 23 R HN 0.275 nan 8.270 nan 0.000 0.745 24 V N 0.378 120.122 119.914 -0.283 0.000 2.569 24 V HA 0.078 4.198 4.120 0.000 0.000 0.301 24 V C 0.360 176.470 176.094 0.027 0.000 1.044 24 V CA -0.924 61.277 62.300 -0.165 0.000 0.874 24 V CB 1.947 33.596 31.823 -0.291 0.000 1.002 24 V HN 0.417 nan 8.190 nan 0.000 0.424 25 S N 2.954 118.718 115.700 0.105 0.000 3.332 25 S HA -0.156 4.314 4.470 0.000 0.000 0.398 25 S C 0.883 175.628 174.600 0.242 0.000 1.174 25 S CA 0.444 58.736 58.200 0.154 0.000 0.953 25 S CB -0.225 63.056 63.200 0.134 0.000 0.664 25 S HN 0.713 nan 8.310 nan 0.000 0.491 26 F N 5.442 125.410 119.950 0.030 0.000 2.146 26 F HA 0.000 4.527 4.527 0.000 0.000 0.298 26 F C 1.880 177.653 175.800 -0.045 0.000 1.096 26 F CA 1.799 59.805 58.000 0.010 0.000 1.275 26 F CB -0.387 38.599 39.000 -0.023 0.000 1.008 26 F HN 0.679 nan 8.300 nan 0.000 0.480 27 K N -0.104 120.254 120.400 -0.069 0.000 2.057 27 K HA -0.126 4.194 4.320 0.000 0.000 0.206 27 K C 1.678 178.129 176.600 -0.247 0.000 1.050 27 K CA 1.881 57.935 56.287 -0.387 0.000 0.935 27 K CB -0.313 31.830 32.500 -0.596 0.000 0.715 27 K HN 0.317 nan 8.250 nan 0.000 0.439 28 N N -0.540 118.162 118.700 0.004 0.000 2.368 28 N HA -0.038 4.702 4.740 0.000 0.000 0.176 28 N C 1.317 176.926 175.510 0.164 0.000 1.021 28 N CA 0.939 54.117 53.050 0.215 0.000 0.888 28 N CB 0.276 38.923 38.487 0.267 0.000 0.995 28 N HN 0.003 nan 8.380 nan 0.000 0.437 29 T N 1.020 115.639 114.554 0.109 0.000 2.985 29 T HA -0.055 4.295 4.350 0.000 0.000 0.266 29 T C 1.780 176.452 174.700 -0.046 0.000 1.076 29 T CA 0.708 62.847 62.100 0.064 0.000 1.135 29 T CB -0.054 68.910 68.868 0.160 0.000 0.890 29 T HN 0.385 nan 8.240 nan 0.000 0.480 30 R N 1.556 121.999 120.500 -0.095 0.000 2.092 30 R HA 0.017 4.357 4.340 0.000 0.000 0.231 30 R C 1.922 178.135 176.300 -0.146 0.000 1.119 30 R CA 1.138 57.139 56.100 -0.164 0.000 0.970 30 R CB -0.321 29.809 30.300 -0.282 0.000 0.864 30 R HN 0.235 nan 8.270 nan 0.000 0.440 31 E N 0.839 120.981 120.200 -0.097 0.000 2.106 31 E HA -0.081 4.269 4.350 0.000 0.000 0.192 31 E C 1.978 178.432 176.600 -0.242 0.000 0.984 31 E CA 1.674 57.994 56.400 -0.133 0.000 0.806 31 E CB -0.190 29.498 29.700 -0.020 0.000 0.750 31 E HN 0.423 nan 8.360 nan 0.000 0.458 32 T N 1.297 115.737 114.554 -0.190 0.000 2.777 32 T HA -0.076 4.274 4.350 0.000 0.000 0.266 32 T C 1.992 176.573 174.700 -0.198 0.000 1.040 32 T CA 1.344 63.331 62.100 -0.187 0.000 1.141 32 T CB -0.148 68.665 68.868 -0.093 0.000 0.868 32 T HN 0.241 nan 8.240 nan 0.000 0.444 33 A N 1.510 124.214 122.820 -0.193 0.000 1.898 33 A HA -0.133 4.187 4.320 0.000 0.000 0.216 33 A C 2.276 179.717 177.584 -0.240 0.000 1.181 33 A CA 1.851 53.758 52.037 -0.217 0.000 0.620 33 A CB -0.663 18.212 19.000 -0.209 0.000 0.819 33 A HN 0.445 nan 8.150 nan 0.000 0.442 34 Q N 0.074 119.739 119.800 -0.226 0.000 2.230 34 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 34 Q C 1.665 177.506 176.000 -0.265 0.000 0.963 34 Q CA 1.873 57.541 55.803 -0.224 0.000 0.866 34 Q CB -0.567 28.064 28.738 -0.178 0.000 0.931 34 Q HN 0.500 nan 8.270 nan 0.000 0.452 35 A N 0.294 122.937 122.820 -0.294 0.000 2.132 35 A HA 0.108 4.428 4.320 0.000 0.000 0.213 35 A C 1.888 179.190 177.584 -0.470 0.000 1.154 35 A CA 0.590 52.410 52.037 -0.361 0.000 0.753 35 A CB -0.710 18.079 19.000 -0.351 0.000 0.826 35 A HN 0.553 nan 8.150 nan 0.000 0.469 36 I N -2.542 117.788 120.570 -0.400 0.000 2.151 36 I HA -0.130 4.040 4.170 0.000 0.000 0.243 36 I C 0.002 175.766 176.117 -0.587 0.000 1.080 36 I CA 0.995 62.078 61.300 -0.361 0.000 1.339 36 I CB -0.452 37.431 38.000 -0.196 0.000 1.039 36 I HN 0.223 nan 8.210 nan 0.000 0.409 37 N N 0.153 118.285 118.700 -0.948 0.000 7.111 37 N HA 0.310 5.050 4.740 0.000 0.000 0.096 37 N C -1.030 173.793 175.510 -1.145 0.000 0.911 37 N CA 0.434 53.019 53.050 -0.775 0.000 1.266 37 N CB 1.075 39.207 38.487 -0.592 0.000 1.288 37 N HN 0.397 nan 8.380 nan 0.000 1.263 38 G N 1.940 110.263 108.800 -0.795 0.000 2.182 38 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 38 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 38 G C -1.746 173.114 174.900 -0.067 0.000 1.409 38 G CA -0.401 44.363 45.100 -0.560 0.000 1.153 38 G HN 0.431 nan 8.290 nan 0.000 0.586 39 W N 0.564 121.812 121.300 -0.087 0.000 3.078 39 W HA -0.103 4.558 4.660 0.000 0.000 0.464 39 W C 0.153 176.620 176.519 -0.087 0.000 1.856 39 W CA -1.122 56.166 57.345 -0.095 0.000 0.459 39 W CB -1.530 27.857 29.460 -0.122 0.000 2.859 39 W HN 0.852 nan 8.180 nan 0.000 0.416 40 E N 2.568 122.867 120.200 0.165 0.000 2.351 40 E HA 0.585 4.935 4.350 0.000 0.000 0.255 40 E C 1.095 177.742 176.600 0.077 0.000 1.188 40 E CA -0.692 55.762 56.400 0.090 0.000 0.940 40 E CB 0.241 29.972 29.700 0.052 0.000 1.094 40 E HN 0.362 nan 8.360 nan 0.000 0.474 41 L N -0.362 120.889 121.223 0.046 0.000 2.083 41 L HA -0.176 4.164 4.340 0.000 0.000 0.209 41 L C 2.335 179.221 176.870 0.026 0.000 1.083 41 L CA 1.759 56.621 54.840 0.037 0.000 0.752 41 L CB -0.628 41.444 42.059 0.022 0.000 0.899 41 L HN 0.720 nan 8.230 nan 0.000 0.433 42 T N -0.786 113.769 114.554 0.002 0.000 2.821 42 T HA -0.150 4.200 4.350 0.000 0.000 0.267 42 T C 2.052 176.718 174.700 -0.057 0.000 1.046 42 T CA 1.167 63.253 62.100 -0.024 0.000 1.139 42 T CB 0.053 68.901 68.868 -0.032 0.000 0.871 42 T HN 0.082 nan 8.240 nan 0.000 0.454 43 K N 0.787 121.126 120.400 -0.101 0.000 2.057 43 K HA 0.167 4.488 4.320 0.000 0.000 0.206 43 K C 2.517 179.049 176.600 -0.113 0.000 1.050 43 K CA 1.182 57.308 56.287 -0.269 0.000 0.935 43 K CB -0.781 31.371 32.500 -0.580 0.000 0.715 43 K HN 0.444 nan 8.250 nan 0.000 0.439 44 A N 1.230 124.144 122.820 0.156 0.000 1.902 44 A HA -0.214 4.106 4.320 0.000 0.000 0.217 44 A C 2.196 179.887 177.584 0.179 0.000 1.181 44 A CA 1.680 53.896 52.037 0.299 0.000 0.623 44 A CB -0.478 18.643 19.000 0.202 0.000 0.818 44 A HN 0.431 nan 8.150 nan 0.000 0.443 45 Q N -0.607 119.242 119.800 0.082 0.000 2.050 45 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 45 Q C 0.938 176.956 176.000 0.031 0.000 0.980 45 Q CA 1.772 57.603 55.803 0.047 0.000 0.840 45 Q CB -0.024 28.725 28.738 0.018 0.000 0.898 45 Q HN 0.451 nan 8.270 nan 0.000 0.424 46 K N -0.718 119.681 120.400 -0.001 0.000 2.446 46 K HA 0.051 4.371 4.320 0.000 0.000 0.203 46 K C 0.470 177.039 176.600 -0.051 0.000 1.027 46 K CA -0.081 56.181 56.287 -0.042 0.000 1.166 46 K CB 0.219 32.678 32.500 -0.069 0.000 0.869 46 K HN 0.257 nan 8.250 nan 0.000 0.504 47 Y N -0.018 120.256 120.300 -0.044 0.000 2.301 47 Y HA 0.113 4.664 4.550 0.000 0.000 0.295 47 Y C 1.233 177.163 175.900 0.051 0.000 1.126 47 Y CA 0.987 59.094 58.100 0.012 0.000 1.154 47 Y CB 0.292 38.841 38.460 0.148 0.000 1.075 47 Y HN -0.071 nan 8.280 nan 0.000 0.534 48 L N -0.104 121.175 121.223 0.093 0.000 2.141 48 L HA -0.163 4.177 4.340 0.000 0.000 0.209 48 L C 2.061 178.927 176.870 -0.006 0.000 1.094 48 L CA 1.505 56.383 54.840 0.064 0.000 0.763 48 L CB -0.404 41.716 42.059 0.103 0.000 0.908 48 L HN 0.273 nan 8.230 nan 0.000 0.437 49 E N -0.229 119.956 120.200 -0.025 0.000 2.107 49 E HA -0.208 4.142 4.350 0.000 0.000 0.191 49 E C 2.176 178.738 176.600 -0.062 0.000 0.982 49 E CA 0.825 57.207 56.400 -0.031 0.000 0.809 49 E CB 0.031 29.715 29.700 -0.026 0.000 0.756 49 E HN 0.549 nan 8.360 nan 0.000 0.459 50 Q N 0.186 119.909 119.800 -0.128 0.000 2.297 50 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 50 Q C 2.253 178.165 176.000 -0.147 0.000 0.962 50 Q CA 0.572 56.285 55.803 -0.149 0.000 0.879 50 Q CB 0.235 28.838 28.738 -0.224 0.000 0.947 50 Q HN 0.138 nan 8.270 nan 0.000 0.462 51 V N 1.427 121.231 119.914 -0.183 0.000 2.490 51 V HA -0.227 3.893 4.120 0.000 0.000 0.250 51 V C 2.114 178.210 176.094 0.003 0.000 1.061 51 V CA 1.149 63.393 62.300 -0.093 0.000 1.064 51 V CB -0.376 31.419 31.823 -0.047 0.000 0.670 51 V HN 0.433 nan 8.190 nan 0.000 0.461 52 L N -0.049 121.179 121.223 0.008 0.000 2.046 52 L HA -0.168 4.172 4.340 0.000 0.000 0.208 52 L C 2.272 179.160 176.870 0.029 0.000 1.077 52 L CA 2.248 57.108 54.840 0.032 0.000 0.747 52 L CB -1.062 41.013 42.059 0.027 0.000 0.896 52 L HN 0.416 nan 8.230 nan 0.000 0.432 53 D N -1.797 118.616 120.400 0.022 0.000 2.097 53 D HA -0.167 4.473 4.640 0.000 0.000 0.197 53 D C 1.297 177.680 176.300 0.139 0.000 0.984 53 D CA 1.643 55.676 54.000 0.055 0.000 0.826 53 D CB 0.442 41.257 40.800 0.025 0.000 0.973 53 D HN 0.500 nan 8.370 nan 0.000 0.460 54 H N -2.156 116.873 119.070 -0.068 0.000 1.876 54 H HA 0.045 4.601 4.556 0.000 0.000 0.124 54 H C -0.035 175.257 175.328 -0.061 0.000 0.939 54 H CA -0.124 55.879 56.048 -0.074 0.000 0.511 54 H CB 0.095 29.814 29.762 -0.072 0.000 0.417 54 H HN -0.203 nan 8.280 nan 0.000 0.269 55 Q N 2.598 122.393 119.800 -0.009 0.000 2.639 55 Q HA 0.223 4.564 4.340 0.000 0.000 0.301 55 Q C 0.026 176.020 176.000 -0.010 0.000 1.029 55 Q CA 0.002 55.768 55.803 -0.062 0.000 0.936 55 Q CB -0.331 28.255 28.738 -0.255 0.000 1.354 55 Q HN 0.253 nan 8.270 nan 0.000 0.417 56 R N -1.383 119.149 120.500 0.054 0.000 4.063 56 R HA -0.270 4.070 4.340 0.000 0.000 0.274 56 R C 0.617 177.045 176.300 0.215 0.000 0.242 56 R CA 1.123 57.334 56.100 0.186 0.000 0.950 56 R CB -2.646 27.823 30.300 0.282 0.000 1.029 56 R HN 0.833 nan 8.270 nan 0.000 0.546 57 A N 0.980 123.965 122.820 0.275 0.000 5.812 57 A HA -0.165 4.155 4.320 0.000 0.000 0.562 57 A C 0.389 178.177 177.584 0.341 0.000 2.005 57 A CA 1.375 53.605 52.037 0.322 0.000 1.997 57 A CB -0.682 18.567 19.000 0.416 0.000 1.310 57 A HN 0.730 nan 8.150 nan 0.000 0.648 58 I N 0.184 120.870 120.570 0.193 0.000 2.509 58 I HA 0.498 4.668 4.170 0.000 0.000 0.293 58 I C -2.290 173.681 176.117 -0.244 0.000 1.020 58 I CA -2.659 58.672 61.300 0.053 0.000 1.088 58 I CB 2.152 40.147 38.000 -0.008 0.000 1.267 58 I HN 0.469 nan 8.210 nan 0.000 0.430 59 P HA -0.010 nan 4.420 nan 0.000 0.261 59 P C -1.344 175.760 177.300 -0.328 0.000 1.173 59 P CA 0.661 63.679 63.100 -0.136 0.000 0.760 59 P CB 0.024 31.680 31.700 -0.073 0.000 0.783 60 F N 3.261 123.224 119.950 0.021 0.000 2.404 60 F HA 0.333 4.860 4.527 0.000 0.000 0.354 60 F C 1.580 177.386 175.800 0.010 0.000 1.122 60 F CA -0.206 57.806 58.000 0.020 0.000 1.080 60 F CB 1.548 40.557 39.000 0.016 0.000 1.131 60 F HN 0.186 nan 8.300 nan 0.000 0.471 61 R N 0.947 121.518 120.500 0.118 0.000 2.087 61 R HA 0.133 4.473 4.340 0.000 0.000 0.216 61 R C 1.695 178.049 176.300 0.089 0.000 1.114 61 R CA 0.722 56.862 56.100 0.067 0.000 1.002 61 R CB -0.035 30.270 30.300 0.009 0.000 0.903 61 R HN 0.416 nan 8.270 nan 0.000 0.445 62 R N -1.494 119.083 120.500 0.129 0.000 2.492 62 R HA 0.214 4.554 4.340 0.000 0.000 0.219 62 R C -0.515 175.894 176.300 0.182 0.000 0.886 62 R CA 0.057 56.224 56.100 0.111 0.000 1.003 62 R CB 0.264 30.608 30.300 0.074 0.000 1.345 62 R HN 0.080 nan 8.270 nan 0.000 0.631 63 F N 2.909 122.891 119.950 0.054 0.000 2.640 63 F HA 0.293 4.820 4.527 0.000 0.000 0.331 63 F C -0.259 175.538 175.800 -0.006 0.000 1.200 63 F CA -1.136 56.876 58.000 0.021 0.000 1.278 63 F CB -0.352 38.672 39.000 0.041 0.000 1.571 63 F HN 0.173 nan 8.300 nan 0.000 0.576 64 N N -0.479 118.164 118.700 -0.094 0.000 2.275 64 N HA 0.089 4.829 4.740 0.000 0.000 0.236 64 N C -0.125 175.256 175.510 -0.214 0.000 1.154 64 N CA -0.165 52.803 53.050 -0.137 0.000 0.866 64 N CB -0.181 38.300 38.487 -0.009 0.000 1.093 64 N HN 0.123 nan 8.380 nan 0.000 0.515 65 S N -0.874 114.635 115.700 -0.320 0.000 2.566 65 S HA 0.052 4.522 4.470 0.000 0.000 0.280 65 S C 0.429 174.874 174.600 -0.258 0.000 1.343 65 S CA -0.758 57.285 58.200 -0.262 0.000 1.036 65 S CB 0.788 63.824 63.200 -0.273 0.000 0.866 65 S HN 0.225 nan 8.310 nan 0.000 0.526 66 S N 1.886 117.486 115.700 -0.167 0.000 2.549 66 S HA 0.415 4.886 4.470 0.000 0.000 0.286 66 S C 0.366 174.873 174.600 -0.155 0.000 1.314 66 S CA -0.268 57.849 58.200 -0.138 0.000 1.062 66 S CB -1.032 62.116 63.200 -0.087 0.000 0.865 66 S HN 0.779 nan 8.310 nan 0.000 0.498 67 I N 0.910 121.389 120.570 -0.151 0.000 9.112 67 I HA -0.191 3.979 4.170 0.000 0.000 0.306 67 I C 0.885 176.952 176.117 -0.083 0.000 1.878 67 I CA 0.269 61.485 61.300 -0.140 0.000 2.033 67 I CB -0.711 37.174 38.000 -0.191 0.000 3.958 67 I HN 0.795 nan 8.210 nan 0.000 0.176 68 G N 2.479 111.244 108.800 -0.057 0.000 2.873 68 G HA2 0.612 4.572 3.960 0.000 0.000 0.170 68 G HA3 0.612 4.572 3.960 0.000 0.000 0.170 68 G C -0.588 174.299 174.900 -0.023 0.000 1.608 68 G CA -0.017 45.067 45.100 -0.026 0.000 1.084 68 G HN 0.638 nan 8.290 nan 0.000 0.563 69 R N -1.217 119.281 120.500 -0.003 0.000 2.807 69 R HA 0.674 5.014 4.340 0.000 0.000 0.276 69 R C -0.727 175.586 176.300 0.021 0.000 0.979 69 R CA -0.389 55.712 56.100 0.002 0.000 0.928 69 R CB 2.193 32.495 30.300 0.003 0.000 1.191 69 R HN 0.760 nan 8.270 nan 0.000 0.471 70 T N -1.400 113.169 114.554 0.026 0.000 2.894 70 T HA 0.932 5.282 4.350 0.000 0.000 0.309 70 T C -0.769 173.961 174.700 0.049 0.000 1.208 70 T CA -0.432 61.697 62.100 0.049 0.000 1.016 70 T CB 2.161 71.058 68.868 0.049 0.000 1.192 70 T HN 0.794 nan 8.240 nan 0.000 0.491 71 A N 1.092 123.950 122.820 0.063 0.000 2.590 71 A HA 0.609 4.929 4.320 0.000 0.000 0.286 71 A C -1.999 175.633 177.584 0.080 0.000 1.022 71 A CA -0.906 51.178 52.037 0.079 0.000 0.558 71 A CB 0.017 19.089 19.000 0.119 0.000 1.544 71 A HN 1.204 nan 8.150 nan 0.000 0.697 72 Q N 0.526 120.377 119.800 0.085 0.000 2.337 72 Q HA 0.727 5.067 4.340 0.000 0.000 0.266 72 Q C 0.034 176.096 176.000 0.102 0.000 1.023 72 Q CA -0.048 55.802 55.803 0.079 0.000 0.829 72 Q CB 1.556 30.324 28.738 0.051 0.000 1.306 72 Q HN 1.997 nan 8.270 nan 0.000 0.449 73 G N 1.157 110.026 108.800 0.115 0.000 3.039 73 G HA2 0.465 4.425 3.960 0.000 0.000 0.202 73 G HA3 0.465 4.425 3.960 0.000 0.000 0.202 73 G C -0.659 174.323 174.900 0.137 0.000 1.151 73 G CA -0.532 44.653 45.100 0.142 0.000 0.836 73 G HN 0.535 nan 8.290 nan 0.000 0.598 74 K N -0.929 119.565 120.400 0.156 0.000 2.004 74 K HA -0.225 4.095 4.320 0.000 0.000 0.116 74 K C 0.084 176.833 176.600 0.248 0.000 1.340 74 K CA 1.886 58.289 56.287 0.193 0.000 0.509 74 K CB -1.163 31.445 32.500 0.180 0.000 0.538 74 K HN 0.938 nan 8.250 nan 0.000 0.955 75 E N -1.499 118.840 120.200 0.231 0.000 2.298 75 E HA -0.205 4.145 4.350 0.000 0.000 0.235 75 E C -0.466 176.272 176.600 0.231 0.000 1.167 75 E CA 0.823 57.342 56.400 0.197 0.000 0.708 75 E CB -2.209 27.577 29.700 0.144 0.000 1.236 75 E HN 0.401 nan 8.360 nan 0.000 0.386 76 F N 1.118 121.089 119.950 0.035 0.000 2.573 76 F HA 0.426 4.953 4.527 0.000 0.000 0.349 76 F C 1.573 177.377 175.800 0.005 0.000 1.213 76 F CA 0.630 58.643 58.000 0.022 0.000 1.300 76 F CB 0.250 39.262 39.000 0.020 0.000 1.661 76 F HN 0.368 nan 8.300 nan 0.000 0.616 77 G N 1.521 110.318 108.800 -0.005 0.000 2.141 77 G HA2 -0.146 3.814 3.960 0.000 0.000 0.231 77 G HA3 -0.146 3.814 3.960 0.000 0.000 0.231 77 G C -0.219 174.693 174.900 0.020 0.000 0.984 77 G CA 0.104 45.190 45.100 -0.022 0.000 0.660 77 G HN 0.926 nan 8.290 nan 0.000 0.525 78 V N -4.286 115.661 119.914 0.056 0.000 3.164 78 V HA 1.014 5.134 4.120 0.000 0.000 0.313 78 V C 0.517 176.654 176.094 0.071 0.000 1.188 78 V CA 0.329 62.668 62.300 0.065 0.000 1.058 78 V CB 1.784 33.660 31.823 0.088 0.000 1.110 78 V HN 0.583 nan 8.190 nan 0.000 0.453 79 T N -0.732 113.865 114.554 0.072 0.000 3.502 79 T HA 0.352 4.702 4.350 0.000 0.000 0.310 79 T C -0.107 174.632 174.700 0.064 0.000 0.902 79 T CA -0.207 61.932 62.100 0.065 0.000 0.964 79 T CB -0.183 68.708 68.868 0.038 0.000 1.200 79 T HN 0.677 nan 8.240 nan 0.000 0.599 80 K N 2.349 122.797 120.400 0.080 0.000 3.253 80 K HA 0.665 4.985 4.320 0.000 0.000 0.174 80 K C -0.009 176.638 176.600 0.078 0.000 1.071 80 K CA -0.218 56.089 56.287 0.034 0.000 0.836 80 K CB 0.836 33.316 32.500 -0.034 0.000 0.922 80 K HN 0.363 nan 8.250 nan 0.000 0.565 81 A N 1.549 124.462 122.820 0.155 0.000 2.540 81 A HA 0.291 4.611 4.320 0.000 0.000 0.239 81 A C -0.010 177.601 177.584 0.045 0.000 1.061 81 A CA 0.449 52.630 52.037 0.241 0.000 0.758 81 A CB 0.244 19.426 19.000 0.303 0.000 0.991 81 A HN 0.503 nan 8.150 nan 0.000 0.502 82 R N 0.412 120.899 120.500 -0.022 0.000 2.869 82 R HA 0.518 4.858 4.340 0.000 0.000 0.263 82 R C -1.720 174.540 176.300 -0.067 0.000 1.066 82 R CA -0.587 55.177 56.100 -0.562 0.000 0.960 82 R CB 1.600 31.402 30.300 -0.830 0.000 1.221 82 R HN 0.907 nan 8.270 nan 0.000 0.474 83 W N 0.813 122.150 121.300 0.060 0.000 2.319 83 W HA 0.447 5.107 4.660 0.000 0.000 0.288 83 W C -2.440 174.139 176.519 0.100 0.000 0.959 83 W CA -1.748 55.657 57.345 0.100 0.000 1.784 83 W CB 0.355 29.845 29.460 0.049 0.000 1.848 83 W HN 0.191 nan 8.180 nan 0.000 0.408 84 P HA 0.368 nan 4.420 nan 0.000 0.270 84 P C 0.547 177.973 177.300 0.210 0.000 1.551 84 P CA -0.155 63.049 63.100 0.174 0.000 1.049 84 P CB 1.536 33.336 31.700 0.166 0.000 1.397 85 A N 3.327 126.264 122.820 0.195 0.000 2.167 85 A HA -0.102 4.218 4.320 0.000 0.000 0.214 85 A C 2.088 179.758 177.584 0.144 0.000 1.151 85 A CA 0.958 53.094 52.037 0.164 0.000 0.735 85 A CB -0.326 18.760 19.000 0.144 0.000 0.802 85 A HN 0.341 nan 8.150 nan 0.000 0.467 86 K N 0.504 120.990 120.400 0.143 0.000 2.057 86 K HA -0.032 4.288 4.320 0.000 0.000 0.207 86 K C 1.894 178.593 176.600 0.166 0.000 1.049 86 K CA 2.098 58.463 56.287 0.129 0.000 0.931 86 K CB -0.361 32.208 32.500 0.114 0.000 0.714 86 K HN 0.325 nan 8.250 nan 0.000 0.440 87 S N -0.446 115.373 115.700 0.200 0.000 2.496 87 S HA 0.009 4.479 4.470 0.000 0.000 0.224 87 S C 1.677 176.403 174.600 0.209 0.000 0.996 87 S CA 0.606 58.958 58.200 0.253 0.000 0.927 87 S CB 0.107 63.447 63.200 0.233 0.000 0.774 87 S HN 0.079 nan 8.310 nan 0.000 0.524 88 V N 1.832 121.848 119.914 0.171 0.000 2.453 88 V HA -0.076 4.044 4.120 0.000 0.000 0.247 88 V C 2.330 178.503 176.094 0.132 0.000 1.048 88 V CA 1.445 63.826 62.300 0.135 0.000 1.049 88 V CB -0.407 31.492 31.823 0.127 0.000 0.672 88 V HN 0.388 nan 8.190 nan 0.000 0.457 89 K N -0.440 120.048 120.400 0.147 0.000 2.097 89 K HA -0.193 4.127 4.320 0.000 0.000 0.206 89 K C 2.148 178.866 176.600 0.196 0.000 1.049 89 K CA 1.497 57.866 56.287 0.137 0.000 0.933 89 K CB -0.235 32.330 32.500 0.109 0.000 0.717 89 K HN 0.344 nan 8.250 nan 0.000 0.442 90 F N 1.095 121.067 119.950 0.037 0.000 2.102 90 F HA -0.134 4.393 4.527 0.000 0.000 0.298 90 F C 1.744 177.555 175.800 0.019 0.000 1.105 90 F CA 1.052 59.067 58.000 0.026 0.000 1.239 90 F CB -0.573 38.446 39.000 0.032 0.000 0.991 90 F HN -0.194 nan 8.300 nan 0.000 0.474 91 V N 0.393 120.331 119.914 0.041 0.000 2.719 91 V HA -0.184 3.936 4.120 0.000 0.000 0.252 91 V C 2.391 178.473 176.094 -0.021 0.000 1.065 91 V CA 1.290 63.523 62.300 -0.111 0.000 1.086 91 V CB -0.569 31.186 31.823 -0.114 0.000 0.700 91 V HN 0.281 nan 8.190 nan 0.000 0.467 92 Q N 0.505 120.331 119.800 0.043 0.000 2.119 92 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 92 Q C 2.387 178.414 176.000 0.045 0.000 0.972 92 Q CA 1.791 57.620 55.803 0.044 0.000 0.847 92 Q CB -0.605 28.166 28.738 0.056 0.000 0.903 92 Q HN 0.671 nan 8.270 nan 0.000 0.433 93 G N 0.561 109.406 108.800 0.076 0.000 2.448 93 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 93 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 93 G C 1.490 176.424 174.900 0.057 0.000 1.135 93 G CA 0.052 45.201 45.100 0.081 0.000 0.784 93 G HN 0.240 nan 8.290 nan 0.000 0.543 94 L N -0.212 121.026 121.223 0.024 0.000 2.072 94 L HA 0.142 4.483 4.340 0.000 0.000 0.205 94 L C 2.807 179.660 176.870 -0.028 0.000 1.079 94 L CA 0.701 55.524 54.840 -0.029 0.000 0.752 94 L CB -0.108 41.868 42.059 -0.138 0.000 0.906 94 L HN 0.203 nan 8.230 nan 0.000 0.436 95 L N -0.482 120.728 121.223 -0.022 0.000 2.093 95 L HA -0.230 4.110 4.340 0.000 0.000 0.208 95 L C 2.766 179.637 176.870 0.001 0.000 1.085 95 L CA 1.314 56.147 54.840 -0.013 0.000 0.755 95 L CB -0.459 41.599 42.059 -0.001 0.000 0.904 95 L HN 0.452 nan 8.230 nan 0.000 0.435 96 Q N -0.231 119.575 119.800 0.010 0.000 2.123 96 Q HA -0.222 4.118 4.340 0.000 0.000 0.199 96 Q C 1.840 177.847 176.000 0.011 0.000 0.966 96 Q CA 1.738 57.549 55.803 0.013 0.000 0.845 96 Q CB -0.590 28.159 28.738 0.019 0.000 0.907 96 Q HN 0.525 nan 8.270 nan 0.000 0.439 97 N N 0.860 119.567 118.700 0.011 0.000 2.142 97 N HA -0.135 4.605 4.740 0.000 0.000 0.186 97 N C 1.837 177.350 175.510 0.004 0.000 1.023 97 N CA 1.224 54.280 53.050 0.010 0.000 0.852 97 N CB -0.068 38.426 38.487 0.012 0.000 0.998 97 N HN 0.376 nan 8.380 nan 0.000 0.424 98 A N 0.764 123.582 122.820 -0.003 0.000 1.930 98 A HA 0.073 4.393 4.320 0.000 0.000 0.217 98 A C 2.227 179.812 177.584 0.002 0.000 1.175 98 A CA 1.603 53.636 52.037 -0.006 0.000 0.627 98 A CB -0.623 18.365 19.000 -0.019 0.000 0.815 98 A HN 0.467 nan 8.150 nan 0.000 0.443 99 A N -0.921 121.902 122.820 0.005 0.000 2.123 99 A HA 0.451 4.771 4.320 0.000 0.000 0.214 99 A C 2.207 179.797 177.584 0.010 0.000 1.152 99 A CA 1.350 53.392 52.037 0.009 0.000 0.728 99 A CB -0.458 18.547 19.000 0.009 0.000 0.814 99 A HN 0.849 nan 8.150 nan 0.000 0.464 100 A N 0.071 122.897 122.820 0.010 0.000 1.984 100 A HA 0.007 4.327 4.320 0.000 0.000 0.214 100 A C 1.757 179.348 177.584 0.011 0.000 1.173 100 A CA 1.070 53.114 52.037 0.010 0.000 0.673 100 A CB -0.304 18.703 19.000 0.011 0.000 0.830 100 A HN 0.446 nan 8.150 nan 0.000 0.453 101 N N 1.030 119.736 118.700 0.011 0.000 2.188 101 N HA -0.024 4.716 4.740 0.000 0.000 0.184 101 N C 1.182 176.701 175.510 0.015 0.000 1.018 101 N CA 1.304 54.361 53.050 0.013 0.000 0.858 101 N CB -0.391 38.103 38.487 0.012 0.000 0.989 101 N HN 0.391 nan 8.380 nan 0.000 0.426 102 A N 0.097 122.926 122.820 0.015 0.000 2.929 102 A HA 0.222 4.542 4.320 0.000 0.000 0.279 102 A C 1.061 178.654 177.584 0.016 0.000 1.418 102 A CA 0.040 52.088 52.037 0.018 0.000 1.035 102 A CB -0.091 18.920 19.000 0.019 0.000 1.047 102 A HN 0.059 nan 8.150 nan 0.000 0.609 103 E N -1.339 118.870 120.200 0.014 0.000 2.633 103 E HA 0.325 4.675 4.350 0.000 0.000 0.222 103 E C 1.128 177.735 176.600 0.013 0.000 0.899 103 E CA 0.853 57.261 56.400 0.013 0.000 1.292 103 E CB 0.193 29.899 29.700 0.011 0.000 1.257 103 E HN 0.332 nan 8.360 nan 0.000 0.626 104 A N 1.315 124.143 122.820 0.014 0.000 2.308 104 A HA 0.083 4.403 4.320 0.000 0.000 0.217 104 A C 1.717 179.310 177.584 0.015 0.000 1.216 104 A CA 0.400 52.445 52.037 0.013 0.000 0.864 104 A CB -0.274 18.734 19.000 0.013 0.000 0.902 104 A HN 0.128 nan 8.150 nan 0.000 0.499 105 K N -0.029 120.380 120.400 0.016 0.000 2.025 105 K HA -0.046 4.274 4.320 0.000 0.000 0.207 105 K C 1.470 178.081 176.600 0.019 0.000 1.049 105 K CA 2.093 58.392 56.287 0.019 0.000 0.933 105 K CB -1.237 31.276 32.500 0.022 0.000 0.714 105 K HN 0.212 nan 8.250 nan 0.000 0.438 106 G N 0.763 109.574 108.800 0.017 0.000 3.088 106 G HA2 0.196 4.156 3.960 0.000 0.000 0.217 106 G HA3 0.196 4.156 3.960 0.000 0.000 0.217 106 G C 0.812 175.722 174.900 0.016 0.000 1.159 106 G CA -0.111 44.998 45.100 0.015 0.000 0.760 106 G HN 0.097 nan 8.290 nan 0.000 0.550 107 L N 1.417 122.651 121.223 0.019 0.000 3.871 107 L HA -0.289 4.051 4.340 0.000 0.000 0.093 107 L C 1.194 178.076 176.870 0.020 0.000 3.368 107 L CA 2.452 57.305 54.840 0.021 0.000 1.569 107 L CB -1.704 40.371 42.059 0.027 0.000 2.873 107 L HN 0.803 nan 8.230 nan 0.000 0.653 108 D N -3.776 116.638 120.400 0.023 0.000 10.448 108 D HA 0.119 4.759 4.640 0.000 0.000 0.360 108 D C -0.047 176.266 176.300 0.023 0.000 3.024 108 D CA 1.557 55.571 54.000 0.023 0.000 2.424 108 D CB -1.015 39.796 40.800 0.018 0.000 1.149 108 D HN 0.942 nan 8.370 nan 0.000 1.024 109 A N -1.118 121.715 122.820 0.022 0.000 2.167 109 A HA 0.370 4.690 4.320 0.000 0.000 0.184 109 A C 1.850 179.448 177.584 0.023 0.000 1.675 109 A CA 1.172 53.221 52.037 0.021 0.000 1.215 109 A CB -0.335 18.674 19.000 0.014 0.000 1.427 109 A HN 1.094 nan 8.150 nan 0.000 0.457 110 T N -1.519 113.051 114.554 0.026 0.000 2.781 110 T HA 0.082 4.432 4.350 0.000 0.000 0.252 110 T C 1.494 176.220 174.700 0.044 0.000 1.039 110 T CA 1.205 63.323 62.100 0.030 0.000 1.147 110 T CB -0.318 68.567 68.868 0.027 0.000 0.865 110 T HN 0.175 nan 8.240 nan 0.000 0.423 111 K N 0.659 121.088 120.400 0.047 0.000 2.258 111 K HA -0.185 4.135 4.320 0.000 0.000 0.100 111 K C 0.842 177.495 176.600 0.088 0.000 1.153 111 K CA 1.205 57.528 56.287 0.060 0.000 0.617 111 K CB -1.368 31.162 32.500 0.050 0.000 0.467 111 K HN 0.465 nan 8.250 nan 0.000 1.045 112 L N -3.035 118.247 121.223 0.098 0.000 5.699 112 L HA -0.285 4.056 4.340 0.000 0.000 0.276 112 L C -0.063 176.939 176.870 0.220 0.000 1.125 112 L CA 1.884 56.800 54.840 0.126 0.000 1.287 112 L CB -0.999 41.118 42.059 0.097 0.000 2.083 112 L HN 0.978 nan 8.230 nan 0.000 0.864 113 Y N -2.030 118.306 120.300 0.060 0.000 2.762 113 Y HA -0.026 4.524 4.550 0.000 0.000 0.041 113 Y C -0.334 175.590 175.900 0.041 0.000 2.119 113 Y CA 0.172 58.306 58.100 0.056 0.000 1.264 113 Y CB -0.335 38.154 38.460 0.049 0.000 1.945 113 Y HN 0.332 nan 8.280 nan 0.000 0.271 114 V N 7.599 127.347 119.914 -0.278 0.000 2.421 114 V HA 0.080 4.200 4.120 0.000 0.000 0.271 114 V C 0.902 176.935 176.094 -0.103 0.000 1.031 114 V CA 1.358 63.546 62.300 -0.186 0.000 1.032 114 V CB 1.051 32.723 31.823 -0.252 0.000 1.009 114 V HN 0.814 nan 8.190 nan 0.000 0.477 115 S N 3.186 118.967 115.700 0.135 0.000 2.483 115 S HA 0.124 4.594 4.470 0.000 0.000 0.221 115 S C 0.467 175.268 174.600 0.336 0.000 1.030 115 S CA 0.185 58.606 58.200 0.368 0.000 0.925 115 S CB 0.039 63.475 63.200 0.394 0.000 0.795 115 S HN 0.877 nan 8.310 nan 0.000 0.511 116 H N -0.506 118.557 119.070 -0.010 0.000 3.079 116 H HA 0.517 5.074 4.556 0.000 0.000 0.356 116 H C -1.961 173.273 175.328 -0.157 0.000 1.221 116 H CA -0.555 55.465 56.048 -0.046 0.000 1.185 116 H CB 1.662 31.436 29.762 0.020 0.000 1.882 116 H HN 0.322 nan 8.280 nan 0.000 0.543 117 I N 3.731 123.979 120.570 -0.537 0.000 2.680 117 I HA 0.239 4.410 4.170 0.000 0.000 0.291 117 I C -1.934 173.955 176.117 -0.379 0.000 1.244 117 I CA -0.340 60.761 61.300 -0.332 0.000 1.042 117 I CB 2.088 39.927 38.000 -0.269 0.000 1.277 117 I HN 0.693 nan 8.210 nan 0.000 0.423 118 Q N 6.393 126.103 119.800 -0.149 0.000 2.340 118 Q HA 0.593 4.933 4.340 0.000 0.000 0.276 118 Q C -2.146 173.855 176.000 0.002 0.000 1.048 118 Q CA -0.866 54.907 55.803 -0.050 0.000 0.832 118 Q CB 2.924 31.739 28.738 0.130 0.000 1.373 118 Q HN 0.454 nan 8.270 nan 0.000 0.409 119 V N 2.433 122.369 119.914 0.037 0.000 2.459 119 V HA 0.518 4.638 4.120 0.000 0.000 0.295 119 V C -1.538 174.692 176.094 0.226 0.000 1.029 119 V CA -0.430 61.944 62.300 0.124 0.000 0.874 119 V CB 1.639 33.536 31.823 0.124 0.000 0.985 119 V HN 0.902 nan 8.190 nan 0.000 0.438 120 N N 4.545 123.352 118.700 0.178 0.000 2.362 120 N HA 0.397 5.137 4.740 0.000 0.000 0.298 120 N C -0.873 174.610 175.510 -0.045 0.000 1.048 120 N CA -0.576 52.508 53.050 0.057 0.000 0.858 120 N CB 1.551 39.959 38.487 -0.131 0.000 1.218 120 N HN 0.747 nan 8.380 nan 0.000 0.488 121 Q N 1.540 121.182 119.800 -0.262 0.000 2.300 121 Q HA 0.252 4.592 4.340 0.000 0.000 0.262 121 Q C 0.271 176.079 176.000 -0.320 0.000 1.109 121 Q CA -0.352 55.078 55.803 -0.621 0.000 0.905 121 Q CB 0.447 28.707 28.738 -0.797 0.000 1.280 121 Q HN 0.871 nan 8.270 nan 0.000 0.426 122 A N 5.843 128.532 122.820 -0.220 0.000 1.874 122 A HA 0.155 4.476 4.320 0.000 0.000 0.214 122 A C -1.571 176.040 177.584 0.046 0.000 1.189 122 A CA 1.204 53.197 52.037 -0.074 0.000 0.615 122 A CB -0.234 18.768 19.000 0.003 0.000 0.830 122 A HN 0.833 nan 8.150 nan 0.000 0.443 123 P HA 0.371 nan 4.420 nan 0.000 0.320 123 P C -1.501 175.699 177.300 -0.167 0.000 1.044 123 P CA -0.145 62.879 63.100 -0.128 0.000 1.045 123 P CB 0.523 32.186 31.700 -0.062 0.000 1.617 124 K N -0.084 120.244 120.400 -0.119 0.000 2.397 124 K HA 0.483 4.803 4.320 0.000 0.000 0.253 124 K C -0.413 176.133 176.600 -0.090 0.000 0.932 124 K CA -0.273 55.954 56.287 -0.100 0.000 0.795 124 K CB 1.532 33.981 32.500 -0.085 0.000 1.159 124 K HN 0.158 nan 8.250 nan 0.000 0.424 125 Q N 2.505 122.244 119.800 -0.101 0.000 2.361 125 Q HA 0.116 4.456 4.340 0.000 0.000 0.276 125 Q C -0.258 175.647 176.000 -0.158 0.000 1.022 125 Q CA 0.287 56.016 55.803 -0.122 0.000 0.898 125 Q CB 0.662 29.313 28.738 -0.146 0.000 1.246 125 Q HN 0.408 nan 8.270 nan 0.000 0.410 126 R N 1.936 122.352 120.500 -0.141 0.000 2.451 126 R HA 0.641 4.981 4.340 0.000 0.000 0.307 126 R C -0.821 175.396 176.300 -0.138 0.000 0.965 126 R CA -0.699 55.320 56.100 -0.134 0.000 0.865 126 R CB 1.738 31.990 30.300 -0.081 0.000 1.174 126 R HN 0.556 nan 8.270 nan 0.000 0.455 127 R N 1.406 121.797 120.500 -0.181 0.000 3.080 127 R HA 0.623 4.963 4.340 0.000 0.000 0.248 127 R C -0.583 175.691 176.300 -0.043 0.000 1.324 127 R CA -1.097 54.922 56.100 -0.134 0.000 1.036 127 R CB 1.949 32.108 30.300 -0.235 0.000 1.360 127 R HN 0.558 nan 8.270 nan 0.000 0.479 128 R N -0.601 119.909 120.500 0.016 0.000 2.808 128 R HA 0.465 4.805 4.340 0.000 0.000 0.272 128 R C -1.276 174.931 176.300 -0.154 0.000 0.995 128 R CA -0.834 55.231 56.100 -0.058 0.000 0.917 128 R CB 2.377 32.593 30.300 -0.141 0.000 1.217 128 R HN 0.455 nan 8.270 nan 0.000 0.471 129 T N 1.204 115.607 114.554 -0.252 0.000 2.937 129 T HA 0.422 4.772 4.350 0.000 0.000 0.297 129 T C -1.111 173.380 174.700 -0.348 0.000 0.991 129 T CA -0.562 61.337 62.100 -0.334 0.000 0.990 129 T CB 0.354 69.117 68.868 -0.176 0.000 0.991 129 T HN 0.306 nan 8.240 nan 0.000 0.440 130 Y N 3.572 123.870 120.300 -0.004 0.000 2.480 130 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 130 Y C 1.559 177.447 175.900 -0.020 0.000 1.220 130 Y CA -0.170 57.924 58.100 -0.010 0.000 1.430 130 Y CB 0.659 39.109 38.460 -0.017 0.000 1.311 130 Y HN 0.702 nan 8.280 nan 0.000 0.575 131 R N 0.691 121.268 120.500 0.129 0.000 4.561 131 R HA 0.707 5.047 4.340 0.000 0.000 0.099 131 R C -1.308 174.996 176.300 0.007 0.000 0.984 131 R CA 0.019 56.151 56.100 0.053 0.000 0.730 131 R CB 0.350 30.667 30.300 0.028 0.000 0.928 131 R HN 0.615 nan 8.270 nan 0.000 0.373 132 A N 0.431 123.249 122.820 -0.004 0.000 2.381 132 A HA 0.546 4.866 4.320 0.000 0.000 0.299 132 A C -1.334 176.237 177.584 -0.022 0.000 1.049 132 A CA -0.363 51.615 52.037 -0.099 0.000 0.715 132 A CB 0.522 19.522 19.000 0.001 0.000 1.222 132 A HN 0.819 nan 8.150 nan 0.000 0.428 133 H N 1.084 120.173 119.070 0.032 0.000 2.756 133 H HA -0.171 4.385 4.556 0.000 0.000 0.315 133 H C 1.406 176.753 175.328 0.031 0.000 1.210 133 H CA 1.743 57.806 56.048 0.026 0.000 1.150 133 H CB -1.269 28.505 29.762 0.019 0.000 1.463 133 H HN 2.415 nan 8.280 nan 0.000 0.427 134 G N -0.386 108.470 108.800 0.093 0.000 2.179 134 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 134 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 134 G C 0.303 175.252 174.900 0.082 0.000 0.977 134 G CA 0.256 45.407 45.100 0.085 0.000 0.641 134 G HN 0.635 nan 8.290 nan 0.000 0.533 135 R N -0.325 120.225 120.500 0.084 0.000 2.338 135 R HA 0.748 5.088 4.340 0.000 0.000 0.317 135 R C -0.484 175.849 176.300 0.055 0.000 0.968 135 R CA -0.644 55.495 56.100 0.066 0.000 0.849 135 R CB 1.886 32.228 30.300 0.069 0.000 1.128 135 R HN 0.302 nan 8.270 nan 0.000 0.448 136 I N 2.190 122.780 120.570 0.034 0.000 2.498 136 I HA 0.263 4.433 4.170 0.000 0.000 0.290 136 I C -0.979 175.129 176.117 -0.014 0.000 1.032 136 I CA -0.890 60.411 61.300 0.001 0.000 1.073 136 I CB 2.043 40.036 38.000 -0.011 0.000 1.251 136 I HN 0.567 nan 8.210 nan 0.000 0.426 137 N N 4.716 123.398 118.700 -0.029 0.000 2.482 137 N HA 0.358 5.098 4.740 0.000 0.000 0.279 137 N C -1.083 174.419 175.510 -0.013 0.000 1.182 137 N CA -0.415 52.627 53.050 -0.013 0.000 0.969 137 N CB 0.972 39.456 38.487 -0.005 0.000 1.201 137 N HN 0.320 nan 8.380 nan 0.000 0.523 138 K N 0.976 121.382 120.400 0.011 0.000 2.295 138 K HA 0.134 4.454 4.320 0.000 0.000 0.270 138 K C -1.048 175.609 176.600 0.094 0.000 1.011 138 K CA 0.175 56.479 56.287 0.029 0.000 0.953 138 K CB 0.222 32.736 32.500 0.022 0.000 0.956 138 K HN 0.562 nan 8.250 nan 0.000 0.477 139 Y N 1.513 121.779 120.300 -0.057 0.000 2.329 139 Y HA 0.175 4.726 4.550 0.000 0.000 0.328 139 Y C -0.859 175.021 175.900 -0.032 0.000 0.992 139 Y CA -0.933 57.139 58.100 -0.048 0.000 1.151 139 Y CB 1.144 39.561 38.460 -0.071 0.000 1.150 139 Y HN 0.755 nan 8.280 nan 0.000 0.450 140 E N 3.489 123.692 120.200 0.004 0.000 2.266 140 E HA 0.484 4.835 4.350 0.000 0.000 0.277 140 E C -1.190 175.244 176.600 -0.277 0.000 1.018 140 E CA -1.011 55.297 56.400 -0.154 0.000 0.840 140 E CB 1.709 31.388 29.700 -0.035 0.000 1.082 140 E HN 0.439 nan 8.360 nan 0.000 0.395 141 S N 2.269 117.755 115.700 -0.357 0.000 2.520 141 S HA 0.224 4.694 4.470 0.000 0.000 0.324 141 S C -0.695 173.843 174.600 -0.102 0.000 1.069 141 S CA -0.865 57.189 58.200 -0.243 0.000 1.121 141 S CB 1.240 64.255 63.200 -0.309 0.000 0.971 141 S HN 0.497 nan 8.310 nan 0.000 0.463 142 S N 6.047 121.738 115.700 -0.016 0.000 2.531 142 S HA 0.536 5.006 4.470 0.000 0.000 0.279 142 S C -2.171 172.435 174.600 0.010 0.000 1.305 142 S CA -0.468 57.742 58.200 0.017 0.000 1.058 142 S CB 0.459 63.700 63.200 0.069 0.000 0.899 142 S HN 0.584 nan 8.310 nan 0.000 0.493 143 P HA 0.679 nan 4.420 nan 0.000 0.318 143 P C -1.485 175.826 177.300 0.019 0.000 1.223 143 P CA -0.806 62.282 63.100 -0.020 0.000 1.347 143 P CB 2.345 34.016 31.700 -0.048 0.000 2.145 144 S N -1.855 113.858 115.700 0.021 0.000 2.578 144 S HA 0.401 4.871 4.470 0.000 0.000 0.272 144 S C -1.634 173.065 174.600 0.165 0.000 1.145 144 S CA -0.460 57.816 58.200 0.126 0.000 0.835 144 S CB 0.730 64.139 63.200 0.347 0.000 1.104 144 S HN 0.669 nan 8.310 nan 0.000 0.458 145 H N 0.672 119.750 119.070 0.012 0.000 2.483 145 H HA 0.859 5.415 4.556 0.000 0.000 0.338 145 H C -0.660 174.727 175.328 0.099 0.000 1.152 145 H CA -0.380 55.647 56.048 -0.035 0.000 1.264 145 H CB 0.957 30.544 29.762 -0.292 0.000 1.510 145 H HN 0.544 nan 8.280 nan 0.000 0.530 146 I N 1.693 122.408 120.570 0.242 0.000 2.984 146 I HA 0.276 4.446 4.170 0.000 0.000 0.303 146 I C -1.648 174.502 176.117 0.056 0.000 1.381 146 I CA -0.452 60.909 61.300 0.102 0.000 0.988 146 I CB 2.082 40.023 38.000 -0.099 0.000 1.307 146 I HN 0.724 nan 8.210 nan 0.000 0.460 147 E N 5.611 125.813 120.200 0.002 0.000 2.314 147 E HA 0.586 4.936 4.350 0.000 0.000 0.272 147 E C -1.788 174.763 176.600 -0.081 0.000 0.884 147 E CA -0.825 55.568 56.400 -0.013 0.000 0.753 147 E CB 3.266 32.982 29.700 0.026 0.000 1.213 147 E HN 0.348 nan 8.360 nan 0.000 0.432 148 L N 2.217 123.376 121.223 -0.107 0.000 2.455 148 L HA 0.594 4.934 4.340 0.000 0.000 0.264 148 L C -1.738 175.031 176.870 -0.168 0.000 0.968 148 L CA -0.792 53.962 54.840 -0.145 0.000 0.827 148 L CB 2.117 44.099 42.059 -0.128 0.000 1.317 148 L HN 0.463 nan 8.230 nan 0.000 0.407 149 V N 2.922 122.693 119.914 -0.238 0.000 2.851 149 V HA 0.911 5.031 4.120 0.000 0.000 0.307 149 V C -0.827 175.172 176.094 -0.159 0.000 1.129 149 V CA -0.524 61.606 62.300 -0.284 0.000 0.932 149 V CB 1.334 32.715 31.823 -0.737 0.000 1.024 149 V HN 0.932 nan 8.190 nan 0.000 0.426 150 V N 0.350 120.247 119.914 -0.028 0.000 2.876 150 V HA 1.000 5.121 4.120 0.000 0.000 0.312 150 V C -0.285 175.880 176.094 0.118 0.000 1.085 150 V CA -0.207 62.124 62.300 0.053 0.000 0.945 150 V CB 1.856 33.697 31.823 0.030 0.000 1.017 150 V HN 1.056 nan 8.190 nan 0.000 0.428 151 T N 1.978 116.631 114.554 0.164 0.000 2.906 151 T HA 0.497 4.847 4.350 0.000 0.000 0.295 151 T C -0.536 174.240 174.700 0.128 0.000 1.075 151 T CA -0.676 61.516 62.100 0.154 0.000 1.005 151 T CB 1.765 70.737 68.868 0.172 0.000 1.136 151 T HN 0.889 nan 8.240 nan 0.000 0.498 152 E N 1.161 121.417 120.200 0.092 0.000 2.413 152 E HA 0.257 4.607 4.350 0.000 0.000 0.263 152 E C -0.407 176.232 176.600 0.065 0.000 1.015 152 E CA -0.054 56.390 56.400 0.074 0.000 0.916 152 E CB 0.570 30.300 29.700 0.050 0.000 0.947 152 E HN 0.172 nan 8.360 nan 0.000 0.440 153 K N 0.000 120.435 120.400 0.059 0.000 2.780 153 K HA 0.000 4.320 4.320 0.000 0.000 0.191 153 K CA 0.000 56.301 56.287 0.023 0.000 0.838 153 K CB 0.000 32.504 32.500 0.007 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543