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 4vgc_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 6.731 126.652 119.914 0.011 0.000 2.479 17 V HA 0.176 4.297 4.120 0.002 0.000 0.281 17 V C 1.290 177.389 176.094 0.008 0.000 1.031 17 V CA 0.341 62.654 62.300 0.022 0.000 1.038 17 V CB 0.633 32.477 31.823 0.034 0.000 0.981 17 V HN 0.990 nan 8.190 nan 0.000 0.478 18 N N 2.725 121.431 118.700 0.010 0.000 2.829 18 N HA -0.145 4.596 4.740 0.002 0.000 0.250 18 N C 0.701 176.209 175.510 -0.003 0.000 1.090 18 N CA 0.772 53.825 53.050 0.006 0.000 0.781 18 N CB -0.458 38.033 38.487 0.007 0.000 1.124 18 N HN 0.885 nan 8.380 nan 0.000 0.559 19 G N 0.420 109.213 108.800 -0.012 0.000 2.494 19 G HA2 0.462 4.423 3.960 0.002 0.000 0.270 19 G HA3 0.462 4.423 3.960 0.002 0.000 0.270 19 G C -0.021 174.872 174.900 -0.011 0.000 1.423 19 G CA 0.144 45.230 45.100 -0.024 0.000 1.055 19 G HN 0.446 nan 8.290 nan 0.000 0.536 20 E N -1.652 118.542 120.200 -0.010 0.000 2.413 20 E HA 0.390 4.742 4.350 0.002 0.000 0.277 20 E C -1.091 175.522 176.600 0.023 0.000 0.958 20 E CA -0.839 55.568 56.400 0.012 0.000 0.779 20 E CB 1.720 31.435 29.700 0.025 0.000 1.278 20 E HN 0.390 nan 8.360 nan 0.000 0.456 21 E N 0.673 120.900 120.200 0.046 0.000 2.415 21 E HA 0.255 4.607 4.350 0.002 0.000 0.263 21 E C -0.594 176.092 176.600 0.144 0.000 0.995 21 E CA 0.001 56.458 56.400 0.095 0.000 0.915 21 E CB 0.697 30.474 29.700 0.128 0.000 0.951 21 E HN 0.532 nan 8.360 nan 0.000 0.449 22 A N 3.416 126.370 122.820 0.224 0.000 2.287 22 A HA 0.308 4.629 4.320 0.002 0.000 0.273 22 A C -0.453 177.197 177.584 0.109 0.000 1.091 22 A CA -0.662 51.519 52.037 0.240 0.000 0.817 22 A CB 0.973 20.196 19.000 0.370 0.000 1.069 22 A HN 0.482 nan 8.150 nan 0.000 0.492 23 V N 2.612 122.479 119.914 -0.079 0.000 2.470 23 V HA 0.179 4.300 4.120 0.002 0.000 0.276 23 V C -2.059 173.780 176.094 -0.424 0.000 1.040 23 V CA -0.984 61.163 62.300 -0.254 0.000 1.008 23 V CB 0.780 32.448 31.823 -0.258 0.000 0.990 23 V HN 0.712 nan 8.190 nan 0.000 0.477 24 P HA 0.099 nan 4.420 nan 0.000 0.258 24 P C 0.946 177.982 177.300 -0.440 0.000 1.172 24 P CA 1.591 64.129 63.100 -0.938 0.000 0.762 24 P CB 0.290 31.385 31.700 -1.008 0.000 0.764 25 G N 2.904 111.536 108.800 -0.279 0.000 2.179 25 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 25 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 25 G C 1.082 175.767 174.900 -0.358 0.000 0.977 25 G CA 0.511 45.468 45.100 -0.239 0.000 0.641 25 G HN 0.568 nan 8.290 nan 0.000 0.533 26 S N -1.722 113.675 115.700 -0.505 0.000 2.561 26 S HA 0.176 4.647 4.470 0.002 0.000 0.225 26 S C 0.653 174.527 174.600 -1.209 0.000 0.977 26 S CA 0.586 58.300 58.200 -0.811 0.000 0.926 26 S CB -0.239 62.417 63.200 -0.907 0.000 0.769 26 S HN 0.626 nan 8.310 nan 0.000 0.533 27 W N 2.447 123.419 121.300 -0.546 0.000 2.165 27 W HA 0.416 5.077 4.660 0.002 0.000 0.288 27 W C -2.101 173.838 176.519 -0.968 0.000 0.900 27 W CA -2.180 54.581 57.345 -0.972 0.000 1.914 27 W CB 1.019 30.096 29.460 -0.638 0.000 2.091 27 W HN 0.072 nan 8.180 nan 0.000 0.399 28 P HA -0.194 nan 4.420 nan 0.000 0.226 28 P C 0.724 177.893 177.300 -0.218 0.000 1.146 28 P CA 1.544 64.401 63.100 -0.405 0.000 0.773 28 P CB 0.037 31.547 31.700 -0.317 0.000 0.772 29 W N -0.480 120.843 121.300 0.038 0.000 3.077 29 W HA 0.373 5.034 4.660 0.002 0.000 0.266 29 W C 0.723 177.291 176.519 0.082 0.000 1.300 29 W CA -0.505 56.859 57.345 0.031 0.000 1.586 29 W CB -1.376 28.103 29.460 0.031 0.000 1.103 29 W HN -0.159 nan 8.180 nan 0.000 0.652 30 Q N 3.063 122.896 119.800 0.055 0.000 2.286 30 Q HA 0.311 4.652 4.340 0.002 0.000 0.267 30 Q C -0.184 175.956 176.000 0.232 0.000 1.028 30 Q CA -0.132 55.760 55.803 0.148 0.000 0.901 30 Q CB 0.958 29.681 28.738 -0.026 0.000 1.183 30 Q HN 0.247 nan 8.270 nan 0.000 0.392 31 V N 0.850 120.925 119.914 0.269 0.000 3.046 31 V HA 0.842 4.963 4.120 0.002 0.000 0.316 31 V C -0.600 175.664 176.094 0.284 0.000 1.104 31 V CA -0.839 61.609 62.300 0.247 0.000 1.006 31 V CB 2.040 33.958 31.823 0.158 0.000 1.058 31 V HN 0.692 nan 8.190 nan 0.000 0.440 32 S N 1.861 117.630 115.700 0.114 0.000 2.473 32 S HA 0.726 5.198 4.470 0.002 0.000 0.307 32 S C -0.777 173.708 174.600 -0.192 0.000 1.094 32 S CA -0.719 57.471 58.200 -0.017 0.000 1.070 32 S CB 0.698 63.696 63.200 -0.337 0.000 1.019 32 S HN 0.759 nan 8.310 nan 0.000 0.480 33 L N 4.816 125.781 121.223 -0.431 0.000 2.264 33 L HA 0.516 4.857 4.340 0.002 0.000 0.289 33 L C 0.060 176.332 176.870 -0.998 0.000 1.044 33 L CA -0.368 54.061 54.840 -0.685 0.000 0.807 33 L CB 1.222 42.728 42.059 -0.921 0.000 1.192 33 L HN 0.629 nan 8.230 nan 0.000 0.425 34 Q N 1.673 121.192 119.800 -0.468 0.000 2.375 34 Q HA 0.304 4.646 4.340 0.002 0.000 0.271 34 Q C -1.128 175.003 176.000 0.218 0.000 1.074 34 Q CA -1.076 54.620 55.803 -0.177 0.000 0.808 34 Q CB 2.839 31.512 28.738 -0.108 0.000 1.327 34 Q HN 0.626 nan 8.270 nan 0.000 0.441 35 D N 0.274 120.951 120.400 0.461 0.000 2.398 35 D HA -0.014 4.627 4.640 0.002 0.000 0.247 35 D C 0.623 177.029 176.300 0.176 0.000 1.227 35 D CA -0.487 53.721 54.000 0.347 0.000 0.980 35 D CB 0.648 41.600 40.800 0.255 0.000 1.106 35 D HN 0.562 nan 8.370 nan 0.000 0.493 36 K N -1.381 119.086 120.400 0.111 0.000 2.519 36 K HA -0.115 4.206 4.320 0.002 0.000 0.196 36 K C 1.137 177.774 176.600 0.061 0.000 1.041 36 K CA 0.959 57.287 56.287 0.067 0.000 0.954 36 K CB -0.446 32.079 32.500 0.041 0.000 0.774 36 K HN 0.297 nan 8.250 nan 0.000 0.480 37 T N 0.102 114.708 114.554 0.086 0.000 3.043 37 T HA 0.093 4.444 4.350 0.002 0.000 0.263 37 T C 1.185 175.944 174.700 0.098 0.000 1.094 37 T CA 0.959 63.106 62.100 0.080 0.000 1.127 37 T CB 0.021 68.936 68.868 0.079 0.000 0.905 37 T HN 0.684 nan 8.240 nan 0.000 0.490 38 G N 1.159 110.028 108.800 0.116 0.000 2.159 38 G HA2 -0.208 3.754 3.960 0.002 0.000 0.227 38 G HA3 -0.208 3.754 3.960 0.002 0.000 0.227 38 G C 0.013 174.983 174.900 0.116 0.000 0.986 38 G CA -0.274 44.873 45.100 0.077 0.000 0.651 38 G HN 0.521 nan 8.290 nan 0.000 0.523 39 F N 2.971 122.947 119.950 0.042 0.000 2.444 39 F HA 0.619 5.147 4.527 0.002 0.000 0.360 39 F C 0.806 176.658 175.800 0.088 0.000 1.106 39 F CA -1.151 56.890 58.000 0.069 0.000 1.170 39 F CB 0.341 39.393 39.000 0.087 0.000 1.113 39 F HN 0.310 nan 8.300 nan 0.000 0.521 40 H N 7.048 125.754 119.070 -0.606 0.000 2.899 40 H HA 0.159 4.716 4.556 0.002 0.000 0.303 40 H C 0.068 174.977 175.328 -0.698 0.000 1.042 40 H CA 0.360 56.044 56.048 -0.606 0.000 1.479 40 H CB 0.301 29.733 29.762 -0.549 0.000 1.493 40 H HN 0.618 nan 8.280 nan 0.000 0.534 41 F N 1.210 120.628 119.950 -0.887 0.000 2.789 41 F HA 0.434 4.963 4.527 0.002 0.000 0.320 41 F C -0.316 175.193 175.800 -0.484 0.000 1.079 41 F CA -0.795 56.889 58.000 -0.526 0.000 1.205 41 F CB -0.086 38.861 39.000 -0.088 0.000 1.046 41 F HN 0.431 nan 8.300 nan 0.000 0.586 42 c N 0.337 118.355 118.600 -0.969 0.000 3.312 42 c HA 0.772 5.343 4.570 0.002 0.000 0.332 42 c C 0.581 174.484 174.090 -0.312 0.000 1.340 42 c CA -0.575 55.488 56.329 -0.443 0.000 1.265 42 c CB 1.204 43.590 42.510 -0.207 0.000 1.563 42 c HN 0.687 nan 8.230 nan 0.000 0.471 43 G N -0.274 108.520 108.800 -0.011 0.000 2.705 43 G HA2 0.852 4.813 3.960 0.002 0.000 0.299 43 G HA3 0.852 4.813 3.960 0.002 0.000 0.299 43 G C -0.388 174.545 174.900 0.055 0.000 1.315 43 G CA 0.104 45.287 45.100 0.138 0.000 1.045 43 G HN 1.490 nan 8.290 nan 0.000 0.517 44 G N -1.840 107.026 108.800 0.110 0.000 2.523 44 G HA2 0.526 4.487 3.960 0.002 0.000 0.291 44 G HA3 0.526 4.487 3.960 0.002 0.000 0.291 44 G C -1.409 173.586 174.900 0.158 0.000 1.450 44 G CA -0.280 44.879 45.100 0.097 0.000 0.790 44 G HN 0.900 nan 8.290 nan 0.000 0.496 45 S N -0.538 115.255 115.700 0.155 0.000 2.538 45 S HA 0.587 5.058 4.470 0.002 0.000 0.288 45 S C -0.397 174.323 174.600 0.199 0.000 1.108 45 S CA -0.541 57.789 58.200 0.216 0.000 0.971 45 S CB 1.562 64.842 63.200 0.133 0.000 1.041 45 S HN 0.571 nan 8.310 nan 0.000 0.483 46 L N 3.634 125.015 121.223 0.263 0.000 2.331 46 L HA 0.416 4.757 4.340 0.002 0.000 0.278 46 L C 1.062 178.069 176.870 0.228 0.000 1.106 46 L CA -0.159 54.843 54.840 0.271 0.000 0.824 46 L CB 0.555 42.813 42.059 0.332 0.000 1.142 46 L HN 0.778 nan 8.230 nan 0.000 0.443 47 I N 0.086 120.788 120.570 0.219 0.000 4.057 47 I HA 0.287 4.458 4.170 0.002 0.000 0.334 47 I C 0.318 176.561 176.117 0.210 0.000 1.308 47 I CA -0.221 61.165 61.300 0.144 0.000 1.125 47 I CB -0.094 37.944 38.000 0.062 0.000 1.034 47 I HN 0.784 nan 8.210 nan 0.000 0.401 48 N N 0.857 119.757 118.700 0.335 0.000 3.413 48 N HA -0.017 4.724 4.740 0.002 0.000 0.273 48 N C -0.260 175.422 175.510 0.286 0.000 1.458 48 N CA -0.375 52.876 53.050 0.334 0.000 0.860 48 N CB 0.432 39.032 38.487 0.188 0.000 1.556 48 N HN 0.029 nan 8.380 nan 0.000 0.475 49 E N 0.023 120.134 120.200 -0.149 0.000 2.409 49 E HA -0.065 4.286 4.350 0.002 0.000 0.198 49 E C 0.079 176.644 176.600 -0.058 0.000 1.024 49 E CA 0.982 57.189 56.400 -0.322 0.000 0.861 49 E CB -0.336 28.965 29.700 -0.665 0.000 0.788 49 E HN 0.467 nan 8.360 nan 0.000 0.521 50 N N -0.771 117.953 118.700 0.040 0.000 2.181 50 N HA 0.078 4.820 4.740 0.002 0.000 0.207 50 N C -0.881 174.538 175.510 -0.152 0.000 1.182 50 N CA 0.068 53.081 53.050 -0.062 0.000 0.893 50 N CB 0.544 38.970 38.487 -0.101 0.000 1.032 50 N HN 0.085 nan 8.380 nan 0.000 0.513 51 W N 0.643 121.972 121.300 0.048 0.000 2.915 51 W HA 0.527 5.189 4.660 0.003 0.000 0.337 51 W C -0.676 175.889 176.519 0.077 0.000 1.102 51 W CA -0.561 56.814 57.345 0.050 0.000 1.224 51 W CB 1.354 30.819 29.460 0.009 0.000 1.416 51 W HN -0.433 nan 8.180 nan 0.000 0.503 52 V N 3.660 123.765 119.914 0.319 0.000 2.604 52 V HA 0.589 4.710 4.120 0.002 0.000 0.305 52 V C -0.302 175.915 176.094 0.206 0.000 1.043 52 V CA -1.211 61.224 62.300 0.224 0.000 0.888 52 V CB 1.518 33.437 31.823 0.159 0.000 0.995 52 V HN 0.347 nan 8.190 nan 0.000 0.429 53 V N 1.460 121.461 119.914 0.144 0.000 2.427 53 V HA 0.920 5.041 4.120 0.002 0.000 0.286 53 V C -0.176 175.960 176.094 0.070 0.000 1.034 53 V CA -0.040 62.318 62.300 0.096 0.000 0.893 53 V CB 1.203 33.052 31.823 0.044 0.000 0.982 53 V HN 0.937 nan 8.190 nan 0.000 0.452 54 T N 2.490 117.073 114.554 0.050 0.000 2.681 54 T HA 0.778 5.129 4.350 0.002 0.000 0.296 54 T C -0.445 174.239 174.700 -0.026 0.000 1.157 54 T CA 0.067 62.174 62.100 0.012 0.000 1.025 54 T CB 1.809 70.684 68.868 0.011 0.000 1.441 54 T HN 1.497 nan 8.240 nan 0.000 0.504 55 A N 0.629 123.399 122.820 -0.084 0.000 2.327 55 A HA 0.707 5.028 4.320 0.002 0.000 0.283 55 A C 1.466 178.943 177.584 -0.178 0.000 1.127 55 A CA 0.226 52.186 52.037 -0.128 0.000 0.810 55 A CB 0.248 19.117 19.000 -0.219 0.000 1.066 55 A HN 1.187 nan 8.150 nan 0.000 0.492 56 A N 1.178 123.850 122.820 -0.247 0.000 2.019 56 A HA -0.147 4.174 4.320 0.002 0.000 0.219 56 A C 1.770 179.162 177.584 -0.320 0.000 1.164 56 A CA 1.742 53.513 52.037 -0.443 0.000 0.644 56 A CB -0.967 17.387 19.000 -1.075 0.000 0.805 56 A HN 1.079 nan 8.150 nan 0.000 0.449 57 H N -1.913 117.024 119.070 -0.221 0.000 2.495 57 H HA -0.078 4.480 4.556 0.003 0.000 0.287 57 H C 1.811 177.154 175.328 0.024 0.000 1.033 57 H CA 1.294 57.332 56.048 -0.017 0.000 1.307 57 H CB -0.822 28.990 29.762 0.084 0.000 1.401 57 H HN 0.404 nan 8.280 nan 0.000 0.555 58 c N 1.242 119.736 118.600 -0.176 0.000 2.409 58 c HA 0.025 4.596 4.570 0.002 0.000 0.284 58 c C 2.024 176.135 174.090 0.036 0.000 1.354 58 c CA 1.141 57.440 56.329 -0.050 0.000 1.787 58 c CB -1.403 41.099 42.510 -0.014 0.000 1.900 58 c HN 0.944 nan 8.230 nan 0.000 0.520 59 G N 0.501 109.309 108.800 0.013 0.000 2.295 59 G HA2 -0.211 3.750 3.960 0.002 0.000 0.287 59 G HA3 -0.211 3.750 3.960 0.002 0.000 0.287 59 G C 0.010 174.892 174.900 -0.031 0.000 1.055 59 G CA 0.289 45.382 45.100 -0.012 0.000 0.922 59 G HN 0.439 nan 8.290 nan 0.000 0.503 60 V N 0.939 120.883 119.914 0.049 0.000 2.740 60 V HA 0.565 4.686 4.120 0.002 0.000 0.303 60 V C 1.220 177.337 176.094 0.038 0.000 1.054 60 V CA 0.787 63.151 62.300 0.105 0.000 1.106 60 V CB 1.144 33.064 31.823 0.162 0.000 0.957 60 V HN 0.924 nan 8.190 nan 0.000 0.486 61 T N -0.276 114.299 114.554 0.035 0.000 2.910 61 T HA 0.330 4.682 4.350 0.002 0.000 0.287 61 T C 0.894 175.606 174.700 0.020 0.000 1.050 61 T CA 0.086 62.189 62.100 0.006 0.000 1.011 61 T CB 1.577 70.434 68.868 -0.017 0.000 1.195 61 T HN 0.718 nan 8.240 nan 0.000 0.540 62 T N -1.350 113.202 114.554 -0.003 0.000 3.160 62 T HA 0.062 4.413 4.350 0.002 0.000 0.257 62 T C 1.499 176.203 174.700 0.007 0.000 1.147 62 T CA 0.445 62.542 62.100 -0.005 0.000 1.064 62 T CB -0.566 68.286 68.868 -0.027 0.000 0.949 62 T HN 0.485 nan 8.240 nan 0.000 0.526 63 S N 1.015 116.724 115.700 0.015 0.000 2.524 63 S HA 0.126 4.597 4.470 0.002 0.000 0.216 63 S C 0.404 175.034 174.600 0.051 0.000 0.987 63 S CA -0.292 57.921 58.200 0.021 0.000 0.909 63 S CB 0.038 63.244 63.200 0.010 0.000 0.781 63 S HN 0.546 nan 8.310 nan 0.000 0.521 64 D N 1.349 121.799 120.400 0.084 0.000 2.329 64 D HA 0.348 4.990 4.640 0.002 0.000 0.246 64 D C -0.476 175.880 176.300 0.094 0.000 1.111 64 D CA -0.023 54.070 54.000 0.155 0.000 0.941 64 D CB 1.753 42.736 40.800 0.305 0.000 1.169 64 D HN -0.021 nan 8.370 nan 0.000 0.441 65 V N 1.420 121.377 119.914 0.072 0.000 2.628 65 V HA 0.299 4.421 4.120 0.002 0.000 0.306 65 V C -0.685 175.395 176.094 -0.023 0.000 1.045 65 V CA -0.598 61.713 62.300 0.019 0.000 0.905 65 V CB 2.047 33.877 31.823 0.013 0.000 0.997 65 V HN 0.239 nan 8.190 nan 0.000 0.436 66 V N 7.049 126.955 119.914 -0.013 0.000 2.406 66 V HA 0.402 4.523 4.120 0.002 0.000 0.272 66 V C -0.184 175.905 176.094 -0.008 0.000 1.043 66 V CA -0.273 62.018 62.300 -0.016 0.000 0.915 66 V CB 1.573 33.407 31.823 0.019 0.000 0.988 66 V HN 0.658 nan 8.190 nan 0.000 0.466 67 V N 5.050 124.949 119.914 -0.025 0.000 2.357 67 V HA 0.767 4.889 4.120 0.002 0.000 0.284 67 V C 0.406 176.521 176.094 0.035 0.000 1.018 67 V CA -0.458 61.832 62.300 -0.017 0.000 0.841 67 V CB 1.304 33.080 31.823 -0.079 0.000 0.991 67 V HN 0.949 nan 8.190 nan 0.000 0.437 68 A N 3.253 126.112 122.820 0.065 0.000 2.311 68 A HA 0.817 5.138 4.320 0.002 0.000 0.334 68 A C 1.181 178.822 177.584 0.095 0.000 1.139 68 A CA 0.047 52.147 52.037 0.105 0.000 0.830 68 A CB 1.035 20.112 19.000 0.127 0.000 1.234 68 A HN 2.056 nan 8.150 nan 0.000 0.483 69 G N -0.381 108.482 108.800 0.106 0.000 2.155 69 G HA2 -0.224 3.737 3.960 0.002 0.000 0.257 69 G HA3 -0.224 3.737 3.960 0.002 0.000 0.257 69 G C 0.131 175.106 174.900 0.125 0.000 0.983 69 G CA 0.792 45.947 45.100 0.091 0.000 0.676 69 G HN 1.062 nan 8.290 nan 0.000 0.528 70 E N -1.252 119.053 120.200 0.176 0.000 2.242 70 E HA 0.710 5.061 4.350 0.002 0.000 0.275 70 E C 0.588 177.453 176.600 0.441 0.000 1.002 70 E CA -0.913 55.612 56.400 0.210 0.000 0.841 70 E CB 0.619 30.350 29.700 0.051 0.000 1.109 70 E HN 0.259 nan 8.360 nan 0.000 0.394 71 F N 2.141 122.234 119.950 0.238 0.000 2.421 71 F HA 0.268 4.796 4.527 0.002 0.000 0.270 71 F C -0.138 175.871 175.800 0.348 0.000 0.894 71 F CA -0.162 58.014 58.000 0.293 0.000 1.128 71 F CB 0.675 39.745 39.000 0.116 0.000 1.011 71 F HN 0.409 nan 8.300 nan 0.000 0.788 72 D N 1.484 121.873 120.400 -0.018 0.000 2.473 72 D HA 0.174 4.815 4.640 0.002 0.000 0.226 72 D C 0.598 176.843 176.300 -0.092 0.000 1.089 72 D CA 0.012 53.919 54.000 -0.155 0.000 0.883 72 D CB 1.283 42.078 40.800 -0.008 0.000 1.029 72 D HN 0.421 nan 8.370 nan 0.000 0.517 73 Q N 1.870 121.555 119.800 -0.192 0.000 2.297 73 Q HA -0.078 4.263 4.340 0.002 0.000 0.208 73 Q C 1.463 177.375 176.000 -0.147 0.000 0.981 73 Q CA 1.079 56.725 55.803 -0.261 0.000 0.876 73 Q CB 0.232 28.697 28.738 -0.456 0.000 0.921 73 Q HN 0.499 nan 8.270 nan 0.000 0.446 74 G N 0.262 109.002 108.800 -0.099 0.000 3.233 74 G HA2 0.040 4.001 3.960 0.002 0.000 0.227 74 G HA3 0.040 4.001 3.960 0.002 0.000 0.227 74 G C 0.083 174.967 174.900 -0.026 0.000 1.175 74 G CA -0.167 44.900 45.100 -0.055 0.000 0.781 74 G HN 0.106 nan 8.290 nan 0.000 0.542 75 S N -0.408 115.281 115.700 -0.018 0.000 2.593 75 S HA 0.480 4.951 4.470 0.002 0.000 0.297 75 S C 1.333 175.936 174.600 0.004 0.000 1.112 75 S CA 0.178 58.383 58.200 0.008 0.000 1.043 75 S CB 1.651 64.876 63.200 0.040 0.000 1.054 75 S HN 0.268 nan 8.310 nan 0.000 0.516 76 S N 1.478 117.184 115.700 0.009 0.000 2.523 76 S HA 0.075 4.546 4.470 0.002 0.000 0.217 76 S C 1.191 175.799 174.600 0.013 0.000 0.996 76 S CA 0.366 58.570 58.200 0.007 0.000 0.921 76 S CB -0.120 63.083 63.200 0.004 0.000 0.829 76 S HN 0.748 nan 8.310 nan 0.000 0.495 77 S N 0.643 116.355 115.700 0.020 0.000 2.575 77 S HA 0.247 4.719 4.470 0.002 0.000 0.215 77 S C 0.210 174.826 174.600 0.028 0.000 0.966 77 S CA -0.526 57.687 58.200 0.022 0.000 0.911 77 S CB -0.287 62.927 63.200 0.023 0.000 0.780 77 S HN 0.540 nan 8.310 nan 0.000 0.514 78 E N 2.077 122.299 120.200 0.035 0.000 2.343 78 E HA 0.158 4.509 4.350 0.002 0.000 0.269 78 E C -0.220 176.400 176.600 0.032 0.000 1.047 78 E CA -0.348 56.079 56.400 0.044 0.000 0.874 78 E CB 0.656 30.397 29.700 0.069 0.000 1.033 78 E HN 0.204 nan 8.360 nan 0.000 0.409 79 K N 5.329 125.748 120.400 0.032 0.000 2.222 79 K HA 0.127 4.449 4.320 0.002 0.000 0.243 79 K C -0.157 176.464 176.600 0.035 0.000 1.160 79 K CA -0.149 56.154 56.287 0.027 0.000 1.090 79 K CB -0.608 31.906 32.500 0.023 0.000 1.694 79 K HN 0.478 nan 8.250 nan 0.000 0.361 80 I N -0.970 119.620 120.570 0.032 0.000 2.970 80 I HA 0.260 4.432 4.170 0.002 0.000 0.310 80 I C -0.654 175.482 176.117 0.032 0.000 1.010 80 I CA -0.899 60.422 61.300 0.035 0.000 1.228 80 I CB 1.069 39.081 38.000 0.020 0.000 1.433 80 I HN 0.296 nan 8.210 nan 0.000 0.573 81 Q N 2.847 122.670 119.800 0.039 0.000 2.339 81 Q HA 0.400 4.742 4.340 0.002 0.000 0.268 81 Q C -1.411 174.605 176.000 0.028 0.000 1.027 81 Q CA -0.672 55.154 55.803 0.038 0.000 0.759 81 Q CB 2.121 30.895 28.738 0.060 0.000 1.244 81 Q HN 0.510 nan 8.270 nan 0.000 0.464 82 K N 3.514 123.923 120.400 0.015 0.000 2.263 82 K HA 0.389 4.710 4.320 0.002 0.000 0.282 82 K C -0.734 175.872 176.600 0.010 0.000 1.089 82 K CA -0.115 56.176 56.287 0.006 0.000 0.907 82 K CB 0.681 33.180 32.500 -0.001 0.000 1.148 82 K HN 0.359 nan 8.250 nan 0.000 0.470 83 L N 2.953 124.184 121.223 0.012 0.000 2.325 83 L HA 0.447 4.788 4.340 0.002 0.000 0.278 83 L C -0.036 176.835 176.870 0.001 0.000 1.023 83 L CA -1.033 53.812 54.840 0.009 0.000 0.811 83 L CB 1.334 43.404 42.059 0.019 0.000 1.249 83 L HN 0.372 nan 8.230 nan 0.000 0.431 84 K N 2.227 122.623 120.400 -0.007 0.000 2.087 84 K HA 0.596 4.917 4.320 0.002 0.000 0.255 84 K C -0.814 175.773 176.600 -0.022 0.000 0.988 84 K CA -0.495 55.786 56.287 -0.010 0.000 0.915 84 K CB 1.611 34.103 32.500 -0.012 0.000 1.043 84 K HN 0.387 nan 8.250 nan 0.000 0.457 85 I N 2.059 122.618 120.570 -0.018 0.000 2.331 85 I HA 0.099 4.271 4.170 0.002 0.000 0.292 85 I C 0.822 176.910 176.117 -0.048 0.000 0.998 85 I CA -0.069 61.213 61.300 -0.031 0.000 1.267 85 I CB 1.700 39.698 38.000 -0.004 0.000 1.386 85 I HN 0.813 nan 8.210 nan 0.000 0.476 86 A N 5.516 128.290 122.820 -0.077 0.000 1.887 86 A HA 0.114 4.436 4.320 0.002 0.000 0.212 86 A C 0.899 178.430 177.584 -0.089 0.000 1.198 86 A CA 1.210 53.200 52.037 -0.078 0.000 0.628 86 A CB 0.151 19.094 19.000 -0.095 0.000 0.847 86 A HN 0.586 nan 8.150 nan 0.000 0.449 87 K N -1.327 119.010 120.400 -0.105 0.000 2.527 87 K HA 0.560 4.881 4.320 0.002 0.000 0.260 87 K C -1.871 174.621 176.600 -0.180 0.000 0.937 87 K CA -0.412 55.755 56.287 -0.200 0.000 0.826 87 K CB 2.077 34.388 32.500 -0.316 0.000 1.359 87 K HN -0.019 nan 8.250 nan 0.000 0.434 88 V N 4.350 124.113 119.914 -0.253 0.000 2.370 88 V HA 0.513 4.634 4.120 0.002 0.000 0.283 88 V C -0.918 175.043 176.094 -0.220 0.000 1.023 88 V CA -0.535 61.706 62.300 -0.098 0.000 0.857 88 V CB 0.671 32.468 31.823 -0.044 0.000 0.985 88 V HN 0.588 nan 8.190 nan 0.000 0.443 89 F N 3.792 123.810 119.950 0.113 0.000 2.291 89 F HA 0.446 4.974 4.527 0.001 0.000 0.368 89 F C 0.478 176.326 175.800 0.080 0.000 1.085 89 F CA -0.609 57.464 58.000 0.122 0.000 1.165 89 F CB 1.072 40.192 39.000 0.201 0.000 1.429 89 F HN 0.346 nan 8.300 nan 0.000 0.503 90 K N 2.805 123.309 120.400 0.173 0.000 2.297 90 K HA 0.116 4.437 4.320 0.002 0.000 0.286 90 K C 0.355 177.040 176.600 0.142 0.000 1.053 90 K CA -0.561 55.791 56.287 0.108 0.000 0.940 90 K CB 0.460 33.004 32.500 0.073 0.000 1.019 90 K HN 0.405 nan 8.250 nan 0.000 0.475 91 N N 2.320 121.093 118.700 0.121 0.000 2.359 91 N HA -0.105 4.637 4.740 0.002 0.000 0.261 91 N C 0.657 176.266 175.510 0.166 0.000 1.267 91 N CA 0.471 53.600 53.050 0.133 0.000 0.864 91 N CB 0.833 39.391 38.487 0.118 0.000 1.063 91 N HN 0.739 nan 8.380 nan 0.000 0.474 92 S N 3.518 119.298 115.700 0.133 0.000 2.474 92 S HA -0.055 4.416 4.470 0.002 0.000 0.235 92 S C 1.095 175.761 174.600 0.109 0.000 0.997 92 S CA 0.659 58.930 58.200 0.118 0.000 0.949 92 S CB 0.070 63.322 63.200 0.088 0.000 0.766 92 S HN 0.516 nan 8.310 nan 0.000 0.517 93 K N 0.586 121.054 120.400 0.113 0.000 2.459 93 K HA 0.138 4.459 4.320 0.002 0.000 0.193 93 K C 0.132 176.803 176.600 0.117 0.000 1.030 93 K CA -0.180 56.160 56.287 0.089 0.000 1.026 93 K CB -0.684 31.860 32.500 0.073 0.000 0.809 93 K HN 0.615 nan 8.250 nan 0.000 0.504 94 Y N 3.312 123.636 120.300 0.040 0.000 2.632 94 Y HA -0.022 4.530 4.550 0.003 0.000 0.329 94 Y C -0.029 175.893 175.900 0.035 0.000 1.174 94 Y CA -0.659 57.467 58.100 0.043 0.000 1.469 94 Y CB 0.098 38.592 38.460 0.056 0.000 1.242 94 Y HN -0.051 nan 8.280 nan 0.000 0.540 95 N N 3.978 122.376 118.700 -0.505 0.000 2.564 95 N HA 0.066 4.807 4.740 0.002 0.000 0.248 95 N C 0.163 175.237 175.510 -0.726 0.000 0.986 95 N CA 0.225 52.984 53.050 -0.484 0.000 0.921 95 N CB 1.103 39.469 38.487 -0.202 0.000 1.136 95 N HN 0.738 nan 8.380 nan 0.000 0.509 96 S N 2.746 117.944 115.700 -0.837 0.000 2.507 96 S HA -0.055 4.416 4.470 0.002 0.000 0.235 96 S C 1.546 176.029 174.600 -0.194 0.000 0.988 96 S CA 0.345 58.242 58.200 -0.506 0.000 0.944 96 S CB 0.058 63.111 63.200 -0.245 0.000 0.762 96 S HN 0.462 nan 8.310 nan 0.000 0.526 97 L N 1.837 122.956 121.223 -0.175 0.000 2.354 97 L HA 0.162 4.503 4.340 0.002 0.000 0.212 97 L C 2.581 179.405 176.870 -0.077 0.000 1.091 97 L CA 1.487 56.270 54.840 -0.095 0.000 0.828 97 L CB -0.327 41.686 42.059 -0.077 0.000 0.973 97 L HN 0.623 nan 8.230 nan 0.000 0.461 98 T N -4.922 109.576 114.554 -0.093 0.000 2.985 98 T HA 0.187 4.539 4.350 0.002 0.000 0.254 98 T C 0.836 175.514 174.700 -0.037 0.000 1.021 98 T CA -0.161 61.905 62.100 -0.056 0.000 0.957 98 T CB 0.386 69.225 68.868 -0.048 0.000 1.047 98 T HN -0.022 nan 8.240 nan 0.000 0.511 99 I N 1.736 122.273 120.570 -0.054 0.000 6.214 99 I HA -0.192 3.979 4.170 0.002 0.000 0.126 99 I C -0.035 176.145 176.117 0.105 0.000 1.821 99 I CA 0.269 61.601 61.300 0.053 0.000 2.045 99 I CB -3.064 34.964 38.000 0.047 0.000 3.452 99 I HN 0.615 nan 8.210 nan 0.000 0.172 100 N N 2.520 121.248 118.700 0.047 0.000 2.487 100 N HA 0.233 4.974 4.740 0.002 0.000 0.292 100 N C 0.543 176.157 175.510 0.173 0.000 1.108 100 N CA -0.373 52.725 53.050 0.080 0.000 0.956 100 N CB 0.841 39.342 38.487 0.024 0.000 1.176 100 N HN 0.292 nan 8.380 nan 0.000 0.484 101 N N 1.891 120.686 118.700 0.158 0.000 2.738 101 N HA -0.186 4.555 4.740 0.002 0.000 0.249 101 N C -1.229 174.437 175.510 0.261 0.000 1.047 101 N CA 0.550 53.704 53.050 0.173 0.000 0.707 101 N CB -0.890 37.689 38.487 0.154 0.000 0.937 101 N HN 0.659 nan 8.380 nan 0.000 0.545 102 D N 1.368 121.903 120.400 0.224 0.000 2.600 102 D HA 0.316 4.958 4.640 0.002 0.000 0.226 102 D C 0.074 176.375 176.300 0.002 0.000 1.119 102 D CA 0.158 54.238 54.000 0.135 0.000 1.051 102 D CB -0.286 40.638 40.800 0.207 0.000 1.106 102 D HN 0.492 nan 8.370 nan 0.000 0.491 103 I N 0.601 121.146 120.570 -0.042 0.000 2.656 103 I HA 0.332 4.503 4.170 0.002 0.000 0.292 103 I C -1.232 174.865 176.117 -0.034 0.000 1.144 103 I CA -0.354 60.928 61.300 -0.029 0.000 1.038 103 I CB 2.196 40.201 38.000 0.008 0.000 1.244 103 I HN -0.123 nan 8.210 nan 0.000 0.420 104 T N 7.316 121.866 114.554 -0.006 0.000 2.886 104 T HA 0.537 4.889 4.350 0.002 0.000 0.292 104 T C -0.878 173.900 174.700 0.129 0.000 1.012 104 T CA -0.419 61.714 62.100 0.055 0.000 0.982 104 T CB 1.701 70.578 68.868 0.015 0.000 1.018 104 T HN 0.360 nan 8.240 nan 0.000 0.451 105 L N 3.632 124.999 121.223 0.241 0.000 2.317 105 L HA 0.622 4.964 4.340 0.002 0.000 0.281 105 L C -0.849 176.323 176.870 0.502 0.000 1.024 105 L CA -0.868 54.180 54.840 0.346 0.000 0.810 105 L CB 1.189 43.417 42.059 0.282 0.000 1.240 105 L HN 0.396 nan 8.230 nan 0.000 0.427 106 L N 4.336 125.807 121.223 0.413 0.000 2.325 106 L HA 0.456 4.798 4.340 0.002 0.000 0.281 106 L C -0.215 176.697 176.870 0.069 0.000 1.004 106 L CA -0.542 54.453 54.840 0.258 0.000 0.823 106 L CB 1.653 43.796 42.059 0.141 0.000 1.236 106 L HN 0.500 nan 8.230 nan 0.000 0.415 107 K N 4.783 125.076 120.400 -0.178 0.000 2.248 107 K HA 0.462 4.783 4.320 0.002 0.000 0.281 107 K C -0.686 175.695 176.600 -0.365 0.000 1.054 107 K CA -0.589 55.239 56.287 -0.766 0.000 0.903 107 K CB 0.823 32.764 32.500 -0.931 0.000 1.077 107 K HN 0.561 nan 8.250 nan 0.000 0.474 108 L N 3.877 124.900 121.223 -0.333 0.000 2.410 108 L HA 0.031 4.372 4.340 0.002 0.000 0.273 108 L C 1.632 178.405 176.870 -0.161 0.000 1.152 108 L CA -0.257 54.481 54.840 -0.170 0.000 0.855 108 L CB 1.272 43.267 42.059 -0.106 0.000 1.129 108 L HN 0.824 nan 8.230 nan 0.000 0.463 109 S N 0.112 115.751 115.700 -0.102 0.000 2.461 109 S HA -0.062 4.410 4.470 0.002 0.000 0.228 109 S C 0.856 175.418 174.600 -0.064 0.000 1.005 109 S CA 0.268 58.419 58.200 -0.081 0.000 0.942 109 S CB 0.061 63.227 63.200 -0.056 0.000 0.776 109 S HN 0.696 nan 8.310 nan 0.000 0.514 110 T N 1.595 116.115 114.554 -0.056 0.000 2.864 110 T HA 0.666 5.018 4.350 0.002 0.000 0.299 110 T C -0.312 174.362 174.700 -0.042 0.000 1.011 110 T CA -0.430 61.646 62.100 -0.041 0.000 0.975 110 T CB 0.852 69.706 68.868 -0.024 0.000 0.962 110 T HN 0.486 nan 8.240 nan 0.000 0.448 111 A N 3.961 126.750 122.820 -0.053 0.000 2.498 111 A HA 0.652 4.973 4.320 0.002 0.000 0.239 111 A C 0.992 178.554 177.584 -0.037 0.000 1.068 111 A CA -0.002 51.998 52.037 -0.061 0.000 0.766 111 A CB -0.211 18.737 19.000 -0.086 0.000 1.003 111 A HN 1.275 nan 8.150 nan 0.000 0.497 112 A N 2.200 125.011 122.820 -0.015 0.000 2.445 112 A HA 0.481 4.802 4.320 0.002 0.000 0.242 112 A C 0.737 178.333 177.584 0.019 0.000 1.075 112 A CA 0.356 52.432 52.037 0.065 0.000 0.777 112 A CB 0.113 19.246 19.000 0.222 0.000 1.013 112 A HN 1.202 nan 8.150 nan 0.000 0.493 113 S N 1.825 117.590 115.700 0.107 0.000 2.410 113 S HA 0.542 5.013 4.470 0.002 0.000 0.304 113 S C -0.557 174.221 174.600 0.296 0.000 1.095 113 S CA -0.547 57.716 58.200 0.105 0.000 1.089 113 S CB -0.551 62.694 63.200 0.075 0.000 0.968 113 S HN 0.369 nan 8.310 nan 0.000 0.480 114 F N 3.734 123.710 119.950 0.043 0.000 2.484 114 F HA 0.433 4.961 4.527 0.001 0.000 0.360 114 F C 1.347 177.168 175.800 0.034 0.000 1.101 114 F CA -0.721 57.307 58.000 0.047 0.000 1.251 114 F CB 0.734 39.768 39.000 0.057 0.000 1.132 114 F HN 0.701 nan 8.300 nan 0.000 0.570 115 S N 1.893 117.693 115.700 0.168 0.000 3.070 115 S HA 0.281 4.752 4.470 0.002 0.000 0.320 115 S C 0.504 175.109 174.600 0.008 0.000 1.215 115 S CA -0.789 57.458 58.200 0.078 0.000 0.956 115 S CB 1.563 64.800 63.200 0.062 0.000 1.337 115 S HN 0.488 nan 8.310 nan 0.000 0.639 116 Q N 0.702 120.495 119.800 -0.013 0.000 2.124 116 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 116 Q C 1.544 177.491 176.000 -0.089 0.000 0.977 116 Q CA 1.964 57.736 55.803 -0.052 0.000 0.850 116 Q CB -0.439 28.266 28.738 -0.054 0.000 0.901 116 Q HN 0.913 nan 8.270 nan 0.000 0.429 117 T N -3.464 111.048 114.554 -0.070 0.000 3.122 117 T HA 0.287 4.639 4.350 0.002 0.000 0.250 117 T C 0.116 174.768 174.700 -0.079 0.000 1.067 117 T CA -0.290 61.758 62.100 -0.087 0.000 0.966 117 T CB 0.447 69.284 68.868 -0.051 0.000 1.002 117 T HN -0.129 nan 8.240 nan 0.000 0.542 118 V N 2.167 122.028 119.914 -0.088 0.000 2.509 118 V HA 0.685 4.806 4.120 0.002 0.000 0.289 118 V C -0.544 175.292 176.094 -0.429 0.000 1.026 118 V CA -0.595 61.634 62.300 -0.117 0.000 0.872 118 V CB 1.377 33.234 31.823 0.058 0.000 1.017 118 V HN 0.665 nan 8.190 nan 0.000 0.436 119 S N 3.042 118.383 115.700 -0.599 0.000 2.727 119 S HA 0.954 5.425 4.470 0.002 0.000 0.278 119 S C -0.485 173.807 174.600 -0.514 0.000 1.186 119 S CA -0.372 57.206 58.200 -1.037 0.000 0.836 119 S CB 1.913 64.867 63.200 -0.410 0.000 1.186 119 S HN 1.368 nan 8.310 nan 0.000 0.499 120 A N 0.221 122.875 122.820 -0.275 0.000 2.303 120 A HA 0.810 5.131 4.320 0.002 0.000 0.317 120 A C -0.174 177.440 177.584 0.049 0.000 1.149 120 A CA -0.782 51.297 52.037 0.071 0.000 0.822 120 A CB 1.015 20.135 19.000 0.199 0.000 1.131 120 A HN 1.256 nan 8.150 nan 0.000 0.493 121 V N 1.396 121.203 119.914 -0.178 0.000 2.716 121 V HA 0.395 4.516 4.120 0.002 0.000 0.304 121 V C 0.179 176.065 176.094 -0.346 0.000 1.053 121 V CA -0.612 61.265 62.300 -0.704 0.000 0.984 121 V CB 1.127 32.190 31.823 -1.266 0.000 1.021 121 V HN 1.048 nan 8.190 nan 0.000 0.467 122 C N 5.617 124.719 119.300 -0.329 0.000 2.534 122 C HA 0.512 4.973 4.460 0.002 0.000 0.385 122 C C 0.181 175.077 174.990 -0.157 0.000 1.264 122 C CA -0.728 58.190 59.018 -0.166 0.000 2.342 122 C CB 0.055 27.730 27.740 -0.108 0.000 2.564 122 C HN 0.734 nan 8.230 nan 0.000 0.603 123 L N 3.817 124.985 121.223 -0.091 0.000 2.331 123 L HA 0.518 4.859 4.340 0.002 0.000 0.275 123 L C -1.557 175.300 176.870 -0.022 0.000 1.022 123 L CA -1.058 53.739 54.840 -0.072 0.000 0.812 123 L CB 1.197 43.217 42.059 -0.065 0.000 1.257 123 L HN 0.600 nan 8.230 nan 0.000 0.435 124 P HA 0.322 nan 4.420 nan 0.000 0.281 124 P C -0.850 176.480 177.300 0.049 0.000 1.281 124 P CA -0.533 62.623 63.100 0.092 0.000 0.811 124 P CB 1.289 33.127 31.700 0.230 0.000 1.154 125 S N -0.736 114.992 115.700 0.046 0.000 2.610 125 S HA 0.364 4.835 4.470 0.002 0.000 0.273 125 S C 1.450 176.065 174.600 0.025 0.000 1.274 125 S CA -0.037 58.171 58.200 0.015 0.000 1.023 125 S CB 1.013 64.211 63.200 -0.003 0.000 0.962 125 S HN 0.590 nan 8.310 nan 0.000 0.523 126 A N 1.688 124.514 122.820 0.010 0.000 2.131 126 A HA -0.070 4.251 4.320 0.002 0.000 0.220 126 A C 1.914 179.505 177.584 0.012 0.000 1.158 126 A CA 1.666 53.712 52.037 0.014 0.000 0.665 126 A CB -0.611 18.390 19.000 0.003 0.000 0.795 126 A HN 0.815 nan 8.150 nan 0.000 0.460 127 S N -0.674 115.023 115.700 -0.004 0.000 2.597 127 S HA 0.143 4.615 4.470 0.002 0.000 0.224 127 S C -0.316 174.251 174.600 -0.054 0.000 0.955 127 S CA -0.418 57.768 58.200 -0.023 0.000 0.933 127 S CB -0.251 62.932 63.200 -0.029 0.000 0.788 127 S HN 0.316 nan 8.310 nan 0.000 0.488 128 D N 2.678 123.049 120.400 -0.048 0.000 2.345 128 D HA 0.387 5.028 4.640 0.002 0.000 0.247 128 D C -0.698 175.429 176.300 -0.288 0.000 1.108 128 D CA 0.229 54.123 54.000 -0.177 0.000 0.894 128 D CB 1.171 41.916 40.800 -0.091 0.000 1.203 128 D HN 0.381 nan 8.370 nan 0.000 0.430 129 D N 0.915 121.014 120.400 -0.501 0.000 2.256 129 D HA 0.301 4.942 4.640 0.002 0.000 0.240 129 D C -1.356 174.522 176.300 -0.705 0.000 1.062 129 D CA -0.514 53.238 54.000 -0.413 0.000 0.832 129 D CB 0.333 40.998 40.800 -0.225 0.000 1.135 129 D HN 0.073 nan 8.370 nan 0.000 0.484 130 F N 2.807 122.751 119.950 -0.010 0.000 2.552 130 F HA 0.500 5.028 4.527 0.002 0.000 0.369 130 F C 0.570 176.366 175.800 -0.006 0.000 1.112 130 F CA -1.039 56.956 58.000 -0.009 0.000 1.129 130 F CB 1.149 40.142 39.000 -0.012 0.000 1.360 130 F HN 0.387 nan 8.300 nan 0.000 0.473 131 A N 1.834 124.707 122.820 0.088 0.000 2.483 131 A HA 0.592 4.914 4.320 0.002 0.000 0.238 131 A C 0.585 178.206 177.584 0.063 0.000 1.070 131 A CA -0.059 52.010 52.037 0.054 0.000 0.770 131 A CB 0.041 19.052 19.000 0.019 0.000 1.008 131 A HN 0.862 nan 8.150 nan 0.000 0.497 132 A N 1.082 123.928 122.820 0.044 0.000 2.540 132 A HA 0.490 4.812 4.320 0.002 0.000 0.239 132 A C 1.603 179.205 177.584 0.031 0.000 1.061 132 A CA 0.853 52.911 52.037 0.035 0.000 0.758 132 A CB -0.571 18.444 19.000 0.024 0.000 0.991 132 A HN 2.741 nan 8.150 nan 0.000 0.502 133 G N 1.562 110.379 108.800 0.029 0.000 2.254 133 G HA2 -0.197 3.764 3.960 0.002 0.000 0.225 133 G HA3 -0.197 3.764 3.960 0.002 0.000 0.225 133 G C 0.497 175.416 174.900 0.032 0.000 1.003 133 G CA 0.257 45.373 45.100 0.025 0.000 0.622 133 G HN 1.224 nan 8.290 nan 0.000 0.507 134 T N 2.756 117.338 114.554 0.046 0.000 2.902 134 T HA 0.450 4.801 4.350 0.002 0.000 0.301 134 T C 0.475 175.201 174.700 0.044 0.000 1.012 134 T CA 1.013 63.147 62.100 0.058 0.000 1.151 134 T CB 1.142 70.070 68.868 0.099 0.000 0.946 134 T HN 0.249 nan 8.240 nan 0.000 0.542 135 T N 4.097 118.675 114.554 0.040 0.000 2.749 135 T HA 0.391 4.742 4.350 0.002 0.000 0.295 135 T C 0.277 174.995 174.700 0.029 0.000 0.936 135 T CA -0.537 61.580 62.100 0.029 0.000 1.060 135 T CB -0.035 68.851 68.868 0.030 0.000 0.904 135 T HN 0.701 nan 8.240 nan 0.000 0.500 136 C N 2.782 122.085 119.300 0.005 0.000 3.017 136 C HA 0.879 5.340 4.460 0.002 0.000 0.380 136 C C -0.038 174.932 174.990 -0.033 0.000 1.583 136 C CA -0.658 58.352 59.018 -0.013 0.000 1.616 136 C CB 1.599 29.306 27.740 -0.054 0.000 2.145 136 C HN 0.611 nan 8.230 nan 0.000 0.466 137 V N 0.215 120.084 119.914 -0.075 0.000 2.962 137 V HA 0.784 4.906 4.120 0.002 0.000 0.313 137 V C -0.337 175.618 176.094 -0.232 0.000 1.099 137 V CA -0.211 61.999 62.300 -0.149 0.000 0.971 137 V CB 1.944 33.656 31.823 -0.187 0.000 1.028 137 V HN 0.952 nan 8.190 nan 0.000 0.430 138 T N 1.941 116.338 114.554 -0.261 0.000 2.912 138 T HA 0.756 5.107 4.350 0.002 0.000 0.299 138 T C -0.599 173.892 174.700 -0.348 0.000 1.052 138 T CA -0.051 61.894 62.100 -0.258 0.000 0.996 138 T CB 1.611 70.387 68.868 -0.153 0.000 1.070 138 T HN 1.078 nan 8.240 nan 0.000 0.465 139 T N 0.651 114.972 114.554 -0.389 0.000 2.901 139 T HA 0.957 5.308 4.350 0.002 0.000 0.293 139 T C 0.083 174.586 174.700 -0.328 0.000 1.084 139 T CA -0.463 61.362 62.100 -0.459 0.000 1.008 139 T CB 1.726 70.150 68.868 -0.740 0.000 1.170 139 T HN 1.239 nan 8.240 nan 0.000 0.509 140 G N -0.663 107.900 108.800 -0.395 0.000 2.325 140 G HA2 0.365 4.326 3.960 0.002 0.000 0.297 140 G HA3 0.365 4.326 3.960 0.002 0.000 0.297 140 G C -1.339 173.354 174.900 -0.346 0.000 1.448 140 G CA -0.878 44.046 45.100 -0.293 0.000 0.838 140 G HN 0.692 nan 8.290 nan 0.000 0.579 141 W N 1.240 122.419 121.300 -0.203 0.000 3.067 141 W HA 0.400 5.061 4.660 0.001 0.000 0.417 141 W C 1.050 177.447 176.519 -0.204 0.000 1.029 141 W CA -0.159 56.985 57.345 -0.334 0.000 1.992 141 W CB 0.991 30.005 29.460 -0.744 0.000 1.122 141 W HN 0.825 nan 8.180 nan 0.000 0.681 142 G N 0.757 109.623 108.800 0.110 0.000 2.653 142 G HA2 0.339 4.300 3.960 0.002 0.000 0.265 142 G HA3 0.339 4.300 3.960 0.002 0.000 0.265 142 G C 0.018 174.972 174.900 0.090 0.000 1.237 142 G CA -0.727 44.451 45.100 0.131 0.000 0.946 142 G HN -0.018 nan 8.290 nan 0.000 0.522 143 L N 0.019 121.309 121.223 0.112 0.000 2.559 143 L HA 0.020 4.362 4.340 0.002 0.000 0.282 143 L C 1.869 178.787 176.870 0.080 0.000 1.232 143 L CA 0.466 55.370 54.840 0.107 0.000 0.885 143 L CB 0.484 42.641 42.059 0.163 0.000 1.131 143 L HN 0.782 nan 8.230 nan 0.000 0.498 144 T N -0.215 114.375 114.554 0.060 0.000 3.069 144 T HA 0.146 4.497 4.350 0.002 0.000 0.252 144 T C 0.492 175.225 174.700 0.054 0.000 1.053 144 T CA -0.318 61.806 62.100 0.041 0.000 0.964 144 T CB 0.159 69.039 68.868 0.021 0.000 1.005 144 T HN 0.645 nan 8.240 nan 0.000 0.532 145 R N -0.454 120.092 120.500 0.078 0.000 2.560 145 R HA 0.499 4.841 4.340 0.002 0.000 0.267 145 R C -2.222 174.155 176.300 0.128 0.000 1.150 145 R CA -0.829 55.322 56.100 0.086 0.000 0.997 145 R CB 1.284 31.612 30.300 0.047 0.000 1.250 145 R HN 0.226 nan 8.270 nan 0.000 0.433 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758