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 1cfs_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 2 D N 1.030 121.408 120.400 -0.038 0.000 2.954 2 D HA 0.220 4.860 4.640 0.000 0.000 0.137 2 D C -0.489 175.698 176.300 -0.188 0.000 1.293 2 D CA 0.518 54.425 54.000 -0.155 0.000 1.560 2 D CB 0.484 41.234 40.800 -0.083 0.000 1.654 2 D HN 0.538 nan 8.370 nan 0.000 0.193 3 Q N -0.128 119.645 119.800 -0.045 0.000 2.892 3 Q HA 0.726 5.066 4.340 0.000 0.000 0.307 3 Q C -1.123 174.918 176.000 0.068 0.000 1.039 3 Q CA -0.743 55.045 55.803 -0.025 0.000 0.792 3 Q CB 1.697 30.402 28.738 -0.054 0.000 1.504 3 Q HN 0.161 nan 8.270 nan 0.000 0.487 4 L N 0.627 121.883 121.223 0.055 0.000 2.356 4 L HA 0.531 4.871 4.340 0.000 0.000 0.277 4 L C -0.793 176.105 176.870 0.045 0.000 0.996 4 L CA -0.699 54.175 54.840 0.058 0.000 0.822 4 L CB 1.982 44.070 42.059 0.048 0.000 1.256 4 L HN 0.564 nan 8.230 nan 0.000 0.413 5 Q N 3.334 123.150 119.800 0.026 0.000 2.368 5 Q HA 0.355 4.695 4.340 0.000 0.000 0.263 5 Q C -1.067 174.959 176.000 0.043 0.000 1.009 5 Q CA -0.456 55.365 55.803 0.031 0.000 0.818 5 Q CB 2.325 31.069 28.738 0.011 0.000 1.239 5 Q HN 0.546 nan 8.270 nan 0.000 0.464 6 Q N 0.729 120.570 119.800 0.067 0.000 2.227 6 Q HA 0.317 4.657 4.340 0.000 0.000 0.245 6 Q C 0.055 176.107 176.000 0.086 0.000 0.926 6 Q CA -0.506 55.352 55.803 0.092 0.000 0.895 6 Q CB 1.430 30.238 28.738 0.116 0.000 1.230 6 Q HN 0.647 nan 8.270 nan 0.000 0.450 7 S N 0.318 116.081 115.700 0.106 0.000 2.584 7 S HA 0.365 4.835 4.470 0.000 0.000 0.270 7 S C 0.499 175.145 174.600 0.077 0.000 1.346 7 S CA -0.376 57.879 58.200 0.091 0.000 1.018 7 S CB 0.740 64.007 63.200 0.113 0.000 0.899 7 S HN 0.686 nan 8.310 nan 0.000 0.542 8 G N 0.160 108.995 108.800 0.059 0.000 2.621 8 G HA2 0.547 4.507 3.960 0.000 0.000 0.271 8 G HA3 0.547 4.507 3.960 0.000 0.000 0.271 8 G C 0.205 175.135 174.900 0.050 0.000 1.236 8 G CA -0.618 44.511 45.100 0.048 0.000 0.958 8 G HN 1.322 nan 8.290 nan 0.000 0.512 9 A N -0.439 122.405 122.820 0.041 0.000 2.531 9 A HA 0.450 4.770 4.320 0.000 0.000 0.236 9 A C 0.192 177.803 177.584 0.045 0.000 1.062 9 A CA 0.390 52.454 52.037 0.044 0.000 0.760 9 A CB 0.304 19.322 19.000 0.029 0.000 0.995 9 A HN 0.539 nan 8.150 nan 0.000 0.501 10 E N 0.687 120.922 120.200 0.059 0.000 2.183 10 E HA 0.542 4.892 4.350 0.000 0.000 0.271 10 E C -1.122 175.523 176.600 0.074 0.000 0.919 10 E CA -0.276 56.159 56.400 0.058 0.000 0.781 10 E CB 1.478 31.209 29.700 0.053 0.000 1.140 10 E HN 0.513 nan 8.360 nan 0.000 0.402 11 L N 5.710 126.978 121.223 0.075 0.000 2.445 11 L HA 0.425 4.765 4.340 0.000 0.000 0.252 11 L C -1.007 175.933 176.870 0.117 0.000 1.105 11 L CA -0.753 54.153 54.840 0.110 0.000 0.943 11 L CB 0.493 42.612 42.059 0.101 0.000 1.277 11 L HN 0.440 nan 8.230 nan 0.000 0.465 12 V N 0.378 120.357 119.914 0.109 0.000 2.850 12 V HA 0.636 4.756 4.120 0.000 0.000 0.315 12 V C 0.033 176.178 176.094 0.083 0.000 1.064 12 V CA -1.010 61.339 62.300 0.082 0.000 0.979 12 V CB 1.827 33.681 31.823 0.053 0.000 1.039 12 V HN 0.597 nan 8.190 nan 0.000 0.452 13 R N 2.861 123.395 120.500 0.057 0.000 2.531 13 R HA 0.540 4.880 4.340 0.000 0.000 0.273 13 R C -2.435 173.882 176.300 0.028 0.000 1.070 13 R CA -1.874 54.248 56.100 0.038 0.000 1.112 13 R CB 0.559 30.874 30.300 0.024 0.000 1.049 13 R HN 0.699 nan 8.270 nan 0.000 0.508 14 P HA 0.020 nan 4.420 nan 0.000 0.270 14 P C 0.275 177.581 177.300 0.009 0.000 1.223 14 P CA 0.529 63.638 63.100 0.015 0.000 0.785 14 P CB 0.693 32.397 31.700 0.006 0.000 0.923 15 G N 0.060 108.865 108.800 0.009 0.000 2.304 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 15 G C 0.463 175.363 174.900 0.000 0.000 1.014 15 G CA 0.347 45.448 45.100 0.003 0.000 0.619 15 G HN 0.906 nan 8.290 nan 0.000 0.525 16 A N -0.223 122.599 122.820 0.003 0.000 2.259 16 A HA 0.848 5.168 4.320 0.000 0.000 0.278 16 A C 0.619 178.198 177.584 -0.009 0.000 1.107 16 A CA 0.950 52.986 52.037 -0.002 0.000 0.828 16 A CB 0.948 19.952 19.000 0.006 0.000 1.111 16 A HN 1.013 nan 8.150 nan 0.000 0.498 17 S N -1.966 113.722 115.700 -0.019 0.000 2.621 17 S HA 0.697 5.167 4.470 0.000 0.000 0.302 17 S C -0.495 174.080 174.600 -0.042 0.000 1.093 17 S CA 0.045 58.223 58.200 -0.036 0.000 1.017 17 S CB 1.482 64.655 63.200 -0.045 0.000 1.077 17 S HN 1.701 nan 8.310 nan 0.000 0.517 18 V N 0.343 120.217 119.914 -0.067 0.000 3.159 18 V HA 0.766 4.887 4.120 0.000 0.000 0.308 18 V C -1.521 174.510 176.094 -0.106 0.000 1.190 18 V CA -0.798 61.459 62.300 -0.072 0.000 1.037 18 V CB 2.090 33.869 31.823 -0.073 0.000 1.060 18 V HN 0.772 nan 8.190 nan 0.000 0.437 19 K N 2.973 123.321 120.400 -0.087 0.000 2.613 19 K HA 0.586 4.906 4.320 0.000 0.000 0.248 19 K C -1.442 175.145 176.600 -0.021 0.000 0.959 19 K CA -0.617 55.618 56.287 -0.086 0.000 0.855 19 K CB 1.682 34.130 32.500 -0.086 0.000 1.143 19 K HN 0.784 nan 8.250 nan 0.000 0.437 20 L N 2.084 123.270 121.223 -0.061 0.000 2.350 20 L HA 0.366 4.706 4.340 0.000 0.000 0.275 20 L C 0.136 177.132 176.870 0.211 0.000 1.099 20 L CA -0.426 54.447 54.840 0.055 0.000 0.808 20 L CB 1.743 43.791 42.059 -0.018 0.000 1.149 20 L HN 0.556 nan 8.230 nan 0.000 0.442 21 S N 1.133 117.008 115.700 0.292 0.000 2.475 21 S HA 0.322 4.792 4.470 0.000 0.000 0.298 21 S C -0.614 174.114 174.600 0.215 0.000 1.119 21 S CA -0.487 57.851 58.200 0.230 0.000 1.085 21 S CB 1.526 64.842 63.200 0.194 0.000 1.028 21 S HN 0.703 nan 8.310 nan 0.000 0.489 22 c N 5.491 124.151 118.600 0.099 0.000 2.814 22 c HA 0.401 4.971 4.570 0.000 0.000 0.269 22 c C -0.080 173.980 174.090 -0.049 0.000 1.090 22 c CA -0.965 55.394 56.329 0.049 0.000 1.492 22 c CB -0.968 41.537 42.510 -0.008 0.000 1.825 22 c HN 0.802 nan 8.230 nan 0.000 0.442 23 K N 2.919 123.272 120.400 -0.077 0.000 2.401 23 K HA 0.510 4.830 4.320 0.000 0.000 0.278 23 K C 0.120 176.655 176.600 -0.108 0.000 1.018 23 K CA 0.267 56.465 56.287 -0.149 0.000 0.981 23 K CB 1.167 33.598 32.500 -0.116 0.000 0.933 23 K HN 0.820 nan 8.250 nan 0.000 0.477 24 A N 4.631 127.334 122.820 -0.195 0.000 2.350 24 A HA 0.691 5.011 4.320 0.000 0.000 0.324 24 A C -1.160 176.292 177.584 -0.219 0.000 1.118 24 A CA -0.783 51.203 52.037 -0.085 0.000 0.783 24 A CB 0.803 19.855 19.000 0.087 0.000 1.236 24 A HN 0.594 nan 8.150 nan 0.000 0.457 25 L N 0.859 122.025 121.223 -0.096 0.000 2.401 25 L HA 0.724 5.064 4.340 0.000 0.000 0.266 25 L C 1.017 177.877 176.870 -0.017 0.000 0.991 25 L CA 0.456 55.228 54.840 -0.113 0.000 0.818 25 L CB 2.252 44.275 42.059 -0.060 0.000 1.321 25 L HN 1.388 nan 8.230 nan 0.000 0.413 26 G N 0.905 109.675 108.800 -0.051 0.000 2.157 26 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 26 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 26 G C -0.429 174.556 174.900 0.142 0.000 0.979 26 G CA 0.601 45.725 45.100 0.040 0.000 0.650 26 G HN 0.896 nan 8.290 nan 0.000 0.529 27 Y N -2.219 118.076 120.300 -0.008 0.000 2.744 27 Y HA 0.761 5.311 4.550 0.000 0.000 0.330 27 Y C -0.220 175.737 175.900 0.094 0.000 1.263 27 Y CA -2.489 55.627 58.100 0.025 0.000 1.065 27 Y CB 0.720 39.152 38.460 -0.046 0.000 1.306 27 Y HN 0.071 nan 8.280 nan 0.000 0.459 28 I N 3.378 124.093 120.570 0.242 0.000 2.329 28 I HA 0.043 4.213 4.170 0.000 0.000 0.295 28 I C 0.713 176.954 176.117 0.207 0.000 1.109 28 I CA 0.005 61.407 61.300 0.170 0.000 1.297 28 I CB 0.151 38.273 38.000 0.203 0.000 1.433 28 I HN 0.698 nan 8.210 nan 0.000 0.509 29 F N 5.253 125.092 119.950 -0.186 0.000 2.039 29 F HA -0.355 4.172 4.527 0.000 0.000 0.296 29 F C 2.736 178.539 175.800 0.004 0.000 1.119 29 F CA 2.491 60.397 58.000 -0.157 0.000 1.211 29 F CB -0.643 38.259 39.000 -0.163 0.000 0.956 29 F HN 0.551 nan 8.300 nan 0.000 0.496 30 T N -2.563 111.955 114.554 -0.060 0.000 3.541 30 T HA -0.032 4.318 4.350 0.000 0.000 0.255 30 T C 0.874 175.480 174.700 -0.156 0.000 1.158 30 T CA 1.021 63.010 62.100 -0.184 0.000 1.000 30 T CB -0.571 68.287 68.868 -0.017 0.000 1.008 30 T HN 0.221 nan 8.240 nan 0.000 0.568 31 D N -0.665 119.670 120.400 -0.108 0.000 2.474 31 D HA 0.232 4.872 4.640 0.000 0.000 0.213 31 D C -0.906 175.150 176.300 -0.407 0.000 1.120 31 D CA 0.014 53.898 54.000 -0.192 0.000 0.836 31 D CB 0.467 41.194 40.800 -0.121 0.000 1.019 31 D HN 0.508 nan 8.370 nan 0.000 0.507 32 Y N 1.015 121.177 120.300 -0.230 0.000 2.386 32 Y HA 0.285 4.835 4.550 0.000 0.000 0.334 32 Y C 0.179 175.913 175.900 -0.277 0.000 1.002 32 Y CA -1.051 56.947 58.100 -0.171 0.000 1.068 32 Y CB 1.440 39.863 38.460 -0.063 0.000 1.203 32 Y HN -0.317 nan 8.280 nan 0.000 0.443 33 E N 3.241 123.397 120.200 -0.074 0.000 2.413 33 E HA 0.198 4.548 4.350 0.000 0.000 0.263 33 E C -0.875 175.670 176.600 -0.092 0.000 1.015 33 E CA 0.300 56.628 56.400 -0.120 0.000 0.916 33 E CB 0.834 30.539 29.700 0.008 0.000 0.947 33 E HN 0.443 nan 8.360 nan 0.000 0.440 34 I N 3.565 124.025 120.570 -0.183 0.000 2.378 34 I HA 0.205 4.375 4.170 0.000 0.000 0.291 34 I C -0.101 175.875 176.117 -0.234 0.000 0.992 34 I CA -0.425 60.788 61.300 -0.144 0.000 1.154 34 I CB 0.921 38.863 38.000 -0.096 0.000 1.315 34 I HN 0.435 nan 8.210 nan 0.000 0.448 35 H N 4.052 123.014 119.070 -0.180 0.000 2.621 35 H HA 0.308 4.864 4.556 0.000 0.000 0.360 35 H C -1.605 173.504 175.328 -0.365 0.000 1.163 35 H CA -0.754 55.253 56.048 -0.068 0.000 1.194 35 H CB 1.817 31.715 29.762 0.227 0.000 1.649 35 H HN 0.475 nan 8.280 nan 0.000 0.532 36 W N 1.566 122.903 121.300 0.061 0.000 2.417 36 W HA 0.461 5.121 4.660 0.000 0.000 0.315 36 W C -0.754 175.769 176.519 0.007 0.000 1.045 36 W CA -0.442 56.905 57.345 0.003 0.000 1.221 36 W CB 1.499 30.891 29.460 -0.114 0.000 1.309 36 W HN 0.163 nan 8.180 nan 0.000 0.453 37 V N 3.642 123.754 119.914 0.330 0.000 2.735 37 V HA 0.489 4.609 4.120 0.000 0.000 0.310 37 V C -0.441 175.868 176.094 0.358 0.000 1.061 37 V CA -1.575 60.942 62.300 0.361 0.000 0.913 37 V CB 2.006 34.126 31.823 0.496 0.000 1.005 37 V HN 0.380 nan 8.190 nan 0.000 0.428 38 K N 3.380 123.910 120.400 0.216 0.000 2.323 38 K HA 0.577 4.897 4.320 0.000 0.000 0.259 38 K C -0.985 175.657 176.600 0.070 0.000 0.947 38 K CA -0.552 55.744 56.287 0.016 0.000 0.819 38 K CB 1.909 34.342 32.500 -0.111 0.000 1.109 38 K HN 0.770 nan 8.250 nan 0.000 0.429 39 Q N 2.407 122.205 119.800 -0.003 0.000 2.316 39 Q HA 0.348 4.688 4.340 0.000 0.000 0.264 39 Q C -1.360 174.652 176.000 0.020 0.000 0.987 39 Q CA -0.508 55.340 55.803 0.076 0.000 0.852 39 Q CB 1.857 30.698 28.738 0.170 0.000 1.287 39 Q HN 0.817 nan 8.270 nan 0.000 0.448 40 T N 0.224 114.830 114.554 0.087 0.000 2.894 40 T HA 0.440 4.790 4.350 0.000 0.000 0.309 40 T C -2.405 172.345 174.700 0.083 0.000 1.208 40 T CA -1.621 60.535 62.100 0.093 0.000 1.016 40 T CB 1.393 70.367 68.868 0.176 0.000 1.192 40 T HN 0.276 nan 8.240 nan 0.000 0.491 41 P HA -0.045 nan 4.420 nan 0.000 0.215 41 P C 1.708 178.999 177.300 -0.015 0.000 1.157 41 P CA 0.417 63.532 63.100 0.024 0.000 0.868 41 P CB -0.062 31.652 31.700 0.022 0.000 0.788 42 V N -0.029 119.841 119.914 -0.073 0.000 2.216 42 V HA -0.256 3.864 4.120 0.000 0.000 0.242 42 V C 2.216 178.167 176.094 -0.238 0.000 1.042 42 V CA 2.305 64.453 62.300 -0.252 0.000 0.991 42 V CB -1.432 30.098 31.823 -0.489 0.000 0.633 42 V HN 0.195 nan 8.190 nan 0.000 0.449 43 H N -0.246 118.861 119.070 0.062 0.000 2.548 43 H HA 0.426 4.982 4.556 0.000 0.000 0.268 43 H C 1.271 176.648 175.328 0.081 0.000 0.975 43 H CA 0.536 56.629 56.048 0.075 0.000 1.195 43 H CB -0.434 29.389 29.762 0.101 0.000 1.397 43 H HN 0.611 nan 8.280 nan 0.000 0.572 44 G N 0.829 109.737 108.800 0.180 0.000 2.527 44 G HA2 -0.297 3.664 3.960 0.000 0.000 0.268 44 G HA3 -0.297 3.664 3.960 0.000 0.000 0.268 44 G C -0.750 174.251 174.900 0.169 0.000 1.175 44 G CA -0.300 44.882 45.100 0.137 0.000 0.962 44 G HN 0.154 nan 8.290 nan 0.000 0.560 45 L N 1.934 123.249 121.223 0.154 0.000 2.331 45 L HA 0.628 4.968 4.340 0.000 0.000 0.278 45 L C 0.693 177.703 176.870 0.234 0.000 1.106 45 L CA 0.275 55.228 54.840 0.190 0.000 0.824 45 L CB 0.830 42.988 42.059 0.164 0.000 1.142 45 L HN 0.679 nan 8.230 nan 0.000 0.443 46 E N 2.153 122.520 120.200 0.277 0.000 2.275 46 E HA 0.145 4.495 4.350 0.000 0.000 0.270 46 E C -1.647 175.194 176.600 0.401 0.000 0.882 46 E CA -0.690 55.923 56.400 0.355 0.000 0.758 46 E CB 1.956 31.890 29.700 0.389 0.000 1.195 46 E HN 0.493 nan 8.360 nan 0.000 0.419 47 W N 5.461 126.913 121.300 0.254 0.000 2.335 47 W HA 0.303 4.963 4.660 -0.000 0.000 0.306 47 W C -0.152 176.532 176.519 0.275 0.000 1.216 47 W CA -0.159 57.322 57.345 0.227 0.000 1.237 47 W CB 0.374 29.946 29.460 0.186 0.000 1.243 47 W HN 0.654 nan 8.180 nan 0.000 0.493 48 I N 4.911 125.247 120.570 -0.389 0.000 2.400 48 I HA 0.279 4.449 4.170 0.000 0.000 0.248 48 I C 1.535 177.196 176.117 -0.761 0.000 1.109 48 I CA 1.373 62.372 61.300 -0.501 0.000 1.425 48 I CB -0.615 37.081 38.000 -0.507 0.000 1.094 48 I HN 0.600 nan 8.210 nan 0.000 0.425 49 G N -0.889 107.093 108.800 -1.363 0.000 2.337 49 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 49 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 49 G C -1.293 173.350 174.900 -0.428 0.000 1.335 49 G CA -0.264 44.074 45.100 -1.271 0.000 0.875 49 G HN 0.292 nan 8.290 nan 0.000 0.579 50 G N -1.179 107.504 108.800 -0.195 0.000 2.563 50 G HA2 0.780 4.740 3.960 0.000 0.000 0.302 50 G HA3 0.780 4.740 3.960 0.000 0.000 0.302 50 G C -1.379 173.390 174.900 -0.219 0.000 1.301 50 G CA -0.506 44.460 45.100 -0.224 0.000 0.965 50 G HN 1.183 nan 8.290 nan 0.000 0.480 51 I N -0.263 120.191 120.570 -0.194 0.000 2.785 51 I HA 0.513 4.683 4.170 0.000 0.000 0.302 51 I C -1.095 174.970 176.117 -0.088 0.000 1.069 51 I CA -1.155 60.086 61.300 -0.098 0.000 1.045 51 I CB 2.453 40.435 38.000 -0.030 0.000 1.236 51 I HN 0.547 nan 8.210 nan 0.000 0.429 52 H N 7.665 126.666 119.070 -0.116 0.000 2.638 52 H HA 0.404 4.960 4.556 0.000 0.000 0.303 52 H C -2.332 172.908 175.328 -0.146 0.000 1.034 52 H CA -2.132 53.842 56.048 -0.124 0.000 1.225 52 H CB 1.872 31.582 29.762 -0.086 0.000 1.394 52 H HN 0.382 nan 8.280 nan 0.000 0.477 53 P HA -0.071 nan 4.420 nan 0.000 0.218 53 P C 1.473 178.675 177.300 -0.163 0.000 1.149 53 P CA 1.365 64.227 63.100 -0.396 0.000 0.817 53 P CB 0.227 31.274 31.700 -1.090 0.000 0.785 54 G N -0.000 108.751 108.800 -0.081 0.000 2.394 54 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 54 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 54 G C 1.656 176.684 174.900 0.212 0.000 1.176 54 G CA 1.179 46.368 45.100 0.148 0.000 0.786 54 G HN 0.426 nan 8.290 nan 0.000 0.533 55 S N -1.371 114.519 115.700 0.317 0.000 2.528 55 S HA 0.219 4.689 4.470 0.000 0.000 0.219 55 S C 1.411 176.035 174.600 0.041 0.000 0.985 55 S CA 1.114 59.325 58.200 0.019 0.000 0.914 55 S CB 0.080 63.127 63.200 -0.255 0.000 0.776 55 S HN 0.381 nan 8.310 nan 0.000 0.526 56 S N 0.001 115.756 115.700 0.091 0.000 3.261 56 S HA -0.109 4.361 4.470 0.000 0.000 0.287 56 S C 0.654 175.285 174.600 0.051 0.000 1.281 56 S CA 0.532 58.770 58.200 0.063 0.000 1.053 56 S CB -1.896 61.335 63.200 0.052 0.000 1.251 56 S HN 1.165 nan 8.310 nan 0.000 0.659 57 G N 1.098 109.923 108.800 0.043 0.000 2.503 57 G HA2 0.523 4.483 3.960 0.000 0.000 0.257 57 G HA3 0.523 4.483 3.960 0.000 0.000 0.257 57 G C -0.055 174.864 174.900 0.032 0.000 1.214 57 G CA 0.545 45.662 45.100 0.029 0.000 0.839 57 G HN 0.807 nan 8.290 nan 0.000 0.559 58 T N -2.229 112.340 114.554 0.026 0.000 2.909 58 T HA 0.739 5.089 4.350 0.000 0.000 0.299 58 T C -0.589 174.106 174.700 -0.008 0.000 1.073 58 T CA -0.484 61.589 62.100 -0.045 0.000 0.999 58 T CB 2.147 70.984 68.868 -0.051 0.000 1.098 58 T HN 1.415 nan 8.240 nan 0.000 0.477 59 A N 1.879 124.652 122.820 -0.079 0.000 2.359 59 A HA 0.768 5.088 4.320 0.000 0.000 0.303 59 A C -1.672 175.836 177.584 -0.126 0.000 1.066 59 A CA -0.838 51.261 52.037 0.103 0.000 0.730 59 A CB 0.921 20.114 19.000 0.322 0.000 1.211 59 A HN 0.793 nan 8.150 nan 0.000 0.439 60 Y N 1.160 121.512 120.300 0.086 0.000 2.549 60 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 60 Y C 0.663 176.587 175.900 0.040 0.000 1.053 60 Y CA -0.601 57.465 58.100 -0.056 0.000 1.105 60 Y CB 1.653 40.112 38.460 -0.002 0.000 1.258 60 Y HN 0.726 nan 8.280 nan 0.000 0.478 61 N N 1.245 120.032 118.700 0.147 0.000 2.518 61 N HA 0.019 4.759 4.740 0.000 0.000 0.283 61 N C 0.458 176.104 175.510 0.226 0.000 1.119 61 N CA 0.039 53.278 53.050 0.315 0.000 0.983 61 N CB 1.666 40.401 38.487 0.414 0.000 1.139 61 N HN 0.762 nan 8.380 nan 0.000 0.465 62 Q N 2.456 122.352 119.800 0.160 0.000 2.224 62 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 62 Q C 1.207 177.174 176.000 -0.054 0.000 0.970 62 Q CA 1.618 57.456 55.803 0.059 0.000 0.865 62 Q CB 0.185 28.957 28.738 0.057 0.000 0.922 62 Q HN 0.589 nan 8.270 nan 0.000 0.445 63 K N -0.997 119.296 120.400 -0.178 0.000 2.103 63 K HA -0.130 4.190 4.320 0.000 0.000 0.207 63 K C 0.695 176.954 176.600 -0.569 0.000 1.048 63 K CA 1.278 57.271 56.287 -0.490 0.000 0.930 63 K CB -0.035 31.912 32.500 -0.922 0.000 0.716 63 K HN 0.221 nan 8.250 nan 0.000 0.444 64 F N 0.249 120.218 119.950 0.032 0.000 2.688 64 F HA 0.260 4.787 4.527 0.000 0.000 0.310 64 F C 1.676 177.460 175.800 -0.025 0.000 1.098 64 F CA -0.579 57.430 58.000 0.016 0.000 1.228 64 F CB 0.294 39.317 39.000 0.038 0.000 1.042 64 F HN -0.192 nan 8.300 nan 0.000 0.557 65 K N 1.406 121.843 120.400 0.062 0.000 2.097 65 K HA -0.051 4.269 4.320 0.000 0.000 0.206 65 K C 2.186 178.675 176.600 -0.186 0.000 1.049 65 K CA 1.675 57.877 56.287 -0.142 0.000 0.933 65 K CB -0.593 31.843 32.500 -0.107 0.000 0.717 65 K HN 0.276 nan 8.250 nan 0.000 0.442 66 G N 0.150 108.897 108.800 -0.090 0.000 2.712 66 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 66 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 66 G C 1.314 176.181 174.900 -0.056 0.000 1.142 66 G CA 0.661 45.713 45.100 -0.080 0.000 0.789 66 G HN 0.445 nan 8.290 nan 0.000 0.535 67 K N -0.642 119.747 120.400 -0.018 0.000 2.425 67 K HA 0.577 4.897 4.320 0.000 0.000 0.201 67 K C 0.735 177.331 176.600 -0.006 0.000 1.128 67 K CA 0.266 56.559 56.287 0.009 0.000 1.000 67 K CB 0.592 33.138 32.500 0.076 0.000 0.961 67 K HN 0.097 nan 8.250 nan 0.000 0.555 68 A N 0.802 123.621 122.820 -0.001 0.000 2.324 68 A HA 0.587 4.907 4.320 0.000 0.000 0.330 68 A C -0.990 176.608 177.584 0.023 0.000 1.165 68 A CA -0.580 51.463 52.037 0.010 0.000 0.813 68 A CB 1.462 20.529 19.000 0.110 0.000 1.197 68 A HN 0.179 nan 8.150 nan 0.000 0.484 69 T N 3.058 117.624 114.554 0.019 0.000 2.930 69 T HA 0.460 4.810 4.350 0.000 0.000 0.313 69 T C -0.607 174.109 174.700 0.026 0.000 1.019 69 T CA -0.126 62.018 62.100 0.073 0.000 1.004 69 T CB 0.281 69.142 68.868 -0.011 0.000 0.987 69 T HN 0.467 nan 8.240 nan 0.000 0.456 70 L N 3.916 125.209 121.223 0.116 0.000 2.275 70 L HA 0.703 5.043 4.340 0.000 0.000 0.288 70 L C 0.944 177.836 176.870 0.038 0.000 1.046 70 L CA -0.566 54.236 54.840 -0.065 0.000 0.805 70 L CB 1.057 42.994 42.059 -0.204 0.000 1.193 70 L HN 0.714 nan 8.230 nan 0.000 0.426 71 T N 0.396 114.995 114.554 0.074 0.000 2.864 71 T HA 0.931 5.281 4.350 0.000 0.000 0.289 71 T C -0.767 174.063 174.700 0.215 0.000 1.082 71 T CA -0.684 61.511 62.100 0.157 0.000 1.009 71 T CB 2.396 71.376 68.868 0.186 0.000 1.234 71 T HN 0.743 nan 8.240 nan 0.000 0.526 72 A N 0.706 123.671 122.820 0.242 0.000 2.574 72 A HA 0.693 5.013 4.320 0.000 0.000 0.297 72 A C -1.826 175.940 177.584 0.303 0.000 1.062 72 A CA -0.689 51.499 52.037 0.252 0.000 0.686 72 A CB 1.954 21.069 19.000 0.191 0.000 1.285 72 A HN 0.852 nan 8.150 nan 0.000 0.403 73 D N 1.097 121.677 120.400 0.300 0.000 2.440 73 D HA 0.337 4.977 4.640 0.000 0.000 0.252 73 D C 0.690 177.100 176.300 0.185 0.000 1.180 73 D CA -0.365 53.788 54.000 0.255 0.000 0.894 73 D CB 1.140 42.142 40.800 0.336 0.000 1.111 73 D HN 0.479 nan 8.370 nan 0.000 0.544 74 K N 0.895 121.441 120.400 0.244 0.000 2.063 74 K HA -0.159 4.161 4.320 0.000 0.000 0.208 74 K C 1.907 178.537 176.600 0.050 0.000 1.048 74 K CA 1.721 58.157 56.287 0.249 0.000 0.928 74 K CB -0.022 32.592 32.500 0.191 0.000 0.713 74 K HN 0.415 nan 8.250 nan 0.000 0.442 75 S N 1.279 117.001 115.700 0.037 0.000 2.353 75 S HA -0.164 4.306 4.470 0.000 0.000 0.222 75 S C 2.058 176.616 174.600 -0.069 0.000 1.035 75 S CA 1.764 59.962 58.200 -0.003 0.000 1.025 75 S CB -0.495 62.715 63.200 0.016 0.000 0.902 75 S HN 0.354 nan 8.310 nan 0.000 0.440 76 S N 0.805 116.449 115.700 -0.094 0.000 2.577 76 S HA 0.231 4.701 4.470 0.000 0.000 0.219 76 S C 0.785 175.162 174.600 -0.372 0.000 0.962 76 S CA 0.375 58.480 58.200 -0.158 0.000 0.921 76 S CB -0.633 62.531 63.200 -0.060 0.000 0.789 76 S HN 1.155 nan 8.310 nan 0.000 0.497 77 T N -0.445 113.725 114.554 -0.639 0.000 3.720 77 T HA -0.187 4.163 4.350 0.000 0.000 0.381 77 T C -0.150 173.743 174.700 -1.345 0.000 0.763 77 T CA 1.048 62.194 62.100 -1.589 0.000 1.957 77 T CB -2.824 65.393 68.868 -1.085 0.000 1.767 77 T HN 0.504 nan 8.240 nan 0.000 0.743 78 T N 1.336 115.360 114.554 -0.883 0.000 2.848 78 T HA 0.756 5.106 4.350 0.000 0.000 0.285 78 T C 0.200 174.658 174.700 -0.403 0.000 0.995 78 T CA -0.216 61.543 62.100 -0.569 0.000 0.970 78 T CB 1.870 70.378 68.868 -0.600 0.000 0.976 78 T HN 0.994 nan 8.240 nan 0.000 0.441 79 A N 2.974 125.695 122.820 -0.166 0.000 2.301 79 A HA 0.773 5.093 4.320 0.000 0.000 0.298 79 A C -0.826 176.642 177.584 -0.194 0.000 1.185 79 A CA -0.487 51.577 52.037 0.044 0.000 0.830 79 A CB -0.129 19.079 19.000 0.347 0.000 1.112 79 A HN 0.687 nan 8.150 nan 0.000 0.508 80 F N 1.527 121.582 119.950 0.176 0.000 2.450 80 F HA 0.614 5.141 4.527 0.000 0.000 0.332 80 F C 0.315 175.956 175.800 -0.265 0.000 1.093 80 F CA -0.630 57.366 58.000 -0.006 0.000 1.003 80 F CB 1.931 40.914 39.000 -0.028 0.000 1.151 80 F HN 0.522 nan 8.300 nan 0.000 0.474 81 M N 3.486 122.824 119.600 -0.437 0.000 2.197 81 M HA 0.403 4.883 4.480 0.000 0.000 0.301 81 M C -1.392 174.629 176.300 -0.466 0.000 0.987 81 M CA -0.453 54.355 55.300 -0.820 0.000 0.921 81 M CB 1.706 33.161 32.600 -1.909 0.000 1.569 81 M HN 0.815 nan 8.290 nan 0.000 0.431 82 E N 4.677 124.699 120.200 -0.296 0.000 2.151 82 E HA 0.479 4.829 4.350 0.000 0.000 0.275 82 E C -1.995 174.483 176.600 -0.202 0.000 0.936 82 E CA -0.698 55.579 56.400 -0.205 0.000 0.777 82 E CB 1.341 30.963 29.700 -0.130 0.000 1.108 82 E HN 0.642 nan 8.360 nan 0.000 0.401 83 L N 4.348 125.451 121.223 -0.200 0.000 2.298 83 L HA 0.416 4.756 4.340 0.000 0.000 0.284 83 L C -0.320 176.495 176.870 -0.092 0.000 1.013 83 L CA -0.260 54.482 54.840 -0.164 0.000 0.824 83 L CB 0.905 42.829 42.059 -0.226 0.000 1.221 83 L HN 0.740 nan 8.230 nan 0.000 0.418 84 S N 1.009 116.674 115.700 -0.058 0.000 2.739 84 S HA 0.700 5.170 4.470 0.000 0.000 0.306 84 S C 0.155 174.745 174.600 -0.016 0.000 1.115 84 S CA -0.450 57.726 58.200 -0.040 0.000 0.985 84 S CB 1.523 64.696 63.200 -0.046 0.000 1.133 84 S HN 0.510 nan 8.310 nan 0.000 0.541 85 S N 0.250 115.942 115.700 -0.013 0.000 3.572 85 S HA -0.110 4.360 4.470 0.000 0.000 0.394 85 S C -0.033 174.573 174.600 0.011 0.000 0.923 85 S CA 0.120 58.319 58.200 -0.002 0.000 1.291 85 S CB -1.882 61.316 63.200 -0.003 0.000 0.914 85 S HN 0.612 nan 8.310 nan 0.000 0.545 86 L N 1.351 122.582 121.223 0.013 0.000 2.453 86 L HA 0.283 4.623 4.340 0.000 0.000 0.272 86 L C 1.051 177.944 176.870 0.038 0.000 1.182 86 L CA 0.397 55.256 54.840 0.032 0.000 0.858 86 L CB 0.761 42.841 42.059 0.035 0.000 1.120 86 L HN 0.310 nan 8.230 nan 0.000 0.474 87 T N 0.443 115.030 114.554 0.055 0.000 2.930 87 T HA 0.141 4.491 4.350 0.000 0.000 0.290 87 T C 0.970 175.710 174.700 0.067 0.000 1.052 87 T CA -0.479 61.652 62.100 0.052 0.000 1.017 87 T CB 2.004 70.903 68.868 0.052 0.000 1.137 87 T HN 0.608 nan 8.240 nan 0.000 0.511 88 S N 0.933 116.666 115.700 0.055 0.000 2.465 88 S HA -0.088 4.382 4.470 0.000 0.000 0.241 88 S C 1.357 176.009 174.600 0.086 0.000 1.000 88 S CA 1.122 59.359 58.200 0.062 0.000 0.964 88 S CB -0.188 63.033 63.200 0.035 0.000 0.763 88 S HN 0.650 nan 8.310 nan 0.000 0.512 89 E N 0.523 120.781 120.200 0.097 0.000 2.476 89 E HA 0.029 4.379 4.350 0.000 0.000 0.191 89 E C 0.246 176.939 176.600 0.154 0.000 1.064 89 E CA 0.159 56.635 56.400 0.126 0.000 0.866 89 E CB 0.092 29.864 29.700 0.120 0.000 0.952 89 E HN 0.394 nan 8.360 nan 0.000 0.492 90 D N 0.571 121.067 120.400 0.161 0.000 2.379 90 D HA 0.043 4.683 4.640 0.000 0.000 0.208 90 D C 0.090 176.537 176.300 0.244 0.000 1.065 90 D CA 0.181 54.318 54.000 0.229 0.000 0.848 90 D CB 0.446 41.371 40.800 0.208 0.000 0.949 90 D HN -0.107 nan 8.370 nan 0.000 0.509 91 S N 0.702 116.502 115.700 0.166 0.000 2.525 91 S HA 0.474 4.944 4.470 0.000 0.000 0.285 91 S C 0.270 174.913 174.600 0.072 0.000 1.283 91 S CA -0.078 58.207 58.200 0.142 0.000 1.072 91 S CB 0.734 64.011 63.200 0.128 0.000 0.867 91 S HN 0.398 nan 8.310 nan 0.000 0.492 92 A N 3.183 126.012 122.820 0.014 0.000 2.395 92 A HA 0.471 4.791 4.320 0.000 0.000 0.296 92 A C -1.538 175.899 177.584 -0.245 0.000 0.983 92 A CA -0.786 51.156 52.037 -0.157 0.000 0.581 92 A CB 0.364 19.132 19.000 -0.387 0.000 1.426 92 A HN 0.542 nan 8.150 nan 0.000 0.503 93 V N 0.982 120.722 119.914 -0.291 0.000 2.407 93 V HA 0.504 4.624 4.120 0.000 0.000 0.278 93 V C -1.188 174.611 176.094 -0.491 0.000 1.037 93 V CA -0.063 62.043 62.300 -0.323 0.000 0.900 93 V CB 0.571 32.223 31.823 -0.286 0.000 0.983 93 V HN 0.639 nan 8.190 nan 0.000 0.459 94 Y N 4.531 124.731 120.300 -0.167 0.000 2.342 94 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 94 Y C -0.299 175.540 175.900 -0.102 0.000 0.965 94 Y CA -0.628 57.456 58.100 -0.026 0.000 1.159 94 Y CB 1.024 39.559 38.460 0.124 0.000 1.157 94 Y HN 0.528 nan 8.280 nan 0.000 0.486 95 Y N 1.793 122.294 120.300 0.335 0.000 2.457 95 Y HA 0.545 5.095 4.550 0.000 0.000 0.333 95 Y C 0.241 176.095 175.900 -0.077 0.000 1.119 95 Y CA -1.459 56.782 58.100 0.235 0.000 1.143 95 Y CB 1.333 40.083 38.460 0.483 0.000 1.230 95 Y HN 0.689 nan 8.280 nan 0.000 0.469 96 c N 0.415 118.908 118.600 -0.179 0.000 2.351 96 c HA 0.883 5.453 4.570 0.000 0.000 0.326 96 c C -0.049 173.772 174.090 -0.449 0.000 1.272 96 c CA -0.476 55.384 56.329 -0.782 0.000 1.650 96 c CB 0.532 42.364 42.510 -1.129 0.000 2.257 96 c HN 0.895 nan 8.230 nan 0.000 0.505 97 T N 1.762 115.970 114.554 -0.578 0.000 2.906 97 T HA 0.528 4.878 4.350 0.000 0.000 0.295 97 T C 0.230 174.661 174.700 -0.448 0.000 1.075 97 T CA -0.444 61.205 62.100 -0.751 0.000 1.005 97 T CB 1.380 69.277 68.868 -1.618 0.000 1.136 97 T HN 0.888 nan 8.240 nan 0.000 0.498 98 R N 1.728 121.998 120.500 -0.382 0.000 2.586 98 R HA 0.283 4.623 4.340 0.000 0.000 0.336 98 R C 0.737 176.904 176.300 -0.220 0.000 1.060 98 R CA 0.115 56.089 56.100 -0.211 0.000 1.079 98 R CB -0.465 29.712 30.300 -0.205 0.000 1.317 98 R HN 0.935 nan 8.270 nan 0.000 0.568 99 K N -0.316 119.869 120.400 -0.358 0.000 4.998 99 K HA -0.229 4.091 4.320 0.000 0.000 0.444 99 K C 0.734 177.175 176.600 -0.265 0.000 0.393 99 K CA 2.316 58.404 56.287 -0.331 0.000 1.908 99 K CB -1.425 30.950 32.500 -0.210 0.000 0.757 99 K HN 0.370 nan 8.250 nan 0.000 0.588 100 D N 0.254 120.497 120.400 -0.261 0.000 2.183 100 D HA -0.053 4.587 4.640 0.000 0.000 0.205 100 D C 0.577 176.556 176.300 -0.536 0.000 0.962 100 D CA 1.379 55.153 54.000 -0.376 0.000 0.849 100 D CB -0.153 40.382 40.800 -0.443 0.000 0.978 100 D HN 0.328 nan 8.370 nan 0.000 0.488 101 Y N -1.462 118.773 120.300 -0.109 0.000 2.485 101 Y HA 0.481 5.031 4.550 0.000 0.000 0.345 101 Y C -0.680 175.155 175.900 -0.107 0.000 0.998 101 Y CA -1.265 56.822 58.100 -0.021 0.000 1.059 101 Y CB 1.451 39.865 38.460 -0.077 0.000 1.234 101 Y HN -0.210 nan 8.280 nan 0.000 0.461 102 W N 0.328 121.668 121.300 0.067 0.000 2.761 102 W HA 0.686 5.346 4.660 -0.000 0.000 0.340 102 W C 0.326 176.871 176.519 0.045 0.000 1.072 102 W CA -1.293 56.057 57.345 0.008 0.000 1.215 102 W CB 1.364 30.781 29.460 -0.072 0.000 1.420 102 W HN 0.711 nan 8.180 nan 0.000 0.519 103 G N 1.261 110.222 108.800 0.269 0.000 2.651 103 G HA2 0.203 4.163 3.960 0.000 0.000 0.260 103 G HA3 0.203 4.163 3.960 0.000 0.000 0.260 103 G C 0.688 175.790 174.900 0.336 0.000 1.216 103 G CA -0.316 44.917 45.100 0.223 0.000 0.913 103 G HN 0.539 nan 8.290 nan 0.000 0.535 104 Q N -0.320 119.625 119.800 0.242 0.000 2.389 104 Q HA 0.265 4.605 4.340 0.000 0.000 0.204 104 Q C 0.775 176.950 176.000 0.292 0.000 0.944 104 Q CA 1.044 56.996 55.803 0.248 0.000 0.908 104 Q CB 0.040 28.864 28.738 0.142 0.000 1.002 104 Q HN 1.776 nan 8.270 nan 0.000 0.493 105 G N -0.015 108.899 108.800 0.190 0.000 2.576 105 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 105 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 105 G C -1.091 173.796 174.900 -0.021 0.000 1.242 105 G CA -0.379 44.646 45.100 -0.125 0.000 0.819 105 G HN 0.113 nan 8.290 nan 0.000 0.655 106 T N 1.461 116.003 114.554 -0.021 0.000 2.906 106 T HA 0.508 4.858 4.350 0.000 0.000 0.302 106 T C 0.096 174.850 174.700 0.089 0.000 1.002 106 T CA -0.401 61.743 62.100 0.073 0.000 0.988 106 T CB 1.390 70.348 68.868 0.150 0.000 0.972 106 T HN 1.069 nan 8.240 nan 0.000 0.447 107 L N 5.210 126.466 121.223 0.056 0.000 2.360 107 L HA 0.626 4.966 4.340 0.000 0.000 0.276 107 L C -0.841 176.099 176.870 0.117 0.000 1.121 107 L CA -0.028 54.851 54.840 0.065 0.000 0.845 107 L CB 0.413 42.492 42.059 0.033 0.000 1.143 107 L HN 0.382 nan 8.230 nan 0.000 0.452 108 V N 3.984 124.003 119.914 0.175 0.000 2.409 108 V HA 0.488 4.608 4.120 0.000 0.000 0.291 108 V C -0.205 175.992 176.094 0.171 0.000 1.020 108 V CA -0.465 61.949 62.300 0.191 0.000 0.848 108 V CB 1.709 33.699 31.823 0.279 0.000 0.990 108 V HN 0.866 nan 8.190 nan 0.000 0.430 109 T N 3.332 117.977 114.554 0.152 0.000 2.791 109 T HA 0.557 4.907 4.350 0.000 0.000 0.288 109 T C -0.382 174.426 174.700 0.179 0.000 0.999 109 T CA -0.561 61.645 62.100 0.176 0.000 0.952 109 T CB 1.521 70.509 68.868 0.199 0.000 0.938 109 T HN 0.268 nan 8.240 nan 0.000 0.444 110 V N 3.085 123.095 119.914 0.160 0.000 2.406 110 V HA 0.707 4.827 4.120 0.000 0.000 0.272 110 V C 0.284 176.449 176.094 0.119 0.000 1.043 110 V CA -0.245 62.130 62.300 0.125 0.000 0.915 110 V CB 1.159 33.041 31.823 0.099 0.000 0.988 110 V HN 0.996 nan 8.190 nan 0.000 0.466 111 S N 3.078 118.839 115.700 0.101 0.000 2.543 111 S HA 0.639 5.109 4.470 0.000 0.000 0.273 111 S C 0.400 174.949 174.600 -0.085 0.000 1.152 111 S CA 0.189 58.386 58.200 -0.004 0.000 0.910 111 S CB 1.929 65.104 63.200 -0.042 0.000 1.105 111 S HN 0.940 nan 8.310 nan 0.000 0.465 112 A N 2.748 125.475 122.820 -0.154 0.000 2.251 112 A HA 0.682 5.002 4.320 0.000 0.000 0.209 112 A C 1.131 178.583 177.584 -0.219 0.000 1.187 112 A CA 0.623 52.579 52.037 -0.136 0.000 0.823 112 A CB -0.675 18.267 19.000 -0.096 0.000 0.846 112 A HN 1.210 nan 8.150 nan 0.000 0.486 113 A N 0.614 123.162 122.820 -0.454 0.000 2.387 113 A HA 0.479 4.799 4.320 0.000 0.000 0.251 113 A C 0.410 177.845 177.584 -0.249 0.000 1.113 113 A CA 0.039 51.753 52.037 -0.538 0.000 0.794 113 A CB 0.225 18.484 19.000 -1.235 0.000 1.069 113 A HN 0.435 nan 8.150 nan 0.000 0.506 114 K N -0.294 120.059 120.400 -0.078 0.000 2.340 114 K HA 0.446 4.766 4.320 0.000 0.000 0.244 114 K C -0.937 175.802 176.600 0.232 0.000 0.973 114 K CA -0.680 55.656 56.287 0.082 0.000 0.828 114 K CB 1.206 33.738 32.500 0.052 0.000 1.226 114 K HN 0.543 nan 8.250 nan 0.000 0.437 115 T N 2.420 117.113 114.554 0.232 0.000 2.793 115 T HA 0.075 4.425 4.350 0.000 0.000 0.289 115 T C -0.335 174.512 174.700 0.244 0.000 0.956 115 T CA 0.551 62.815 62.100 0.275 0.000 1.177 115 T CB -0.101 68.871 68.868 0.174 0.000 0.897 115 T HN 0.381 nan 8.240 nan 0.000 0.533 116 T N 3.196 117.946 114.554 0.327 0.000 2.824 116 T HA 0.645 4.995 4.350 0.000 0.000 0.282 116 T C 0.103 174.960 174.700 0.261 0.000 0.993 116 T CA -0.696 61.548 62.100 0.240 0.000 0.967 116 T CB 1.586 70.564 68.868 0.183 0.000 0.960 116 T HN 0.685 nan 8.240 nan 0.000 0.441 117 A N 4.645 127.582 122.820 0.195 0.000 2.279 117 A HA 0.833 5.153 4.320 0.000 0.000 0.303 117 A C -2.257 175.347 177.584 0.034 0.000 1.108 117 A CA -1.651 50.483 52.037 0.162 0.000 0.830 117 A CB 0.008 19.097 19.000 0.148 0.000 1.106 117 A HN 0.569 nan 8.150 nan 0.000 0.493 118 P HA 0.252 nan 4.420 nan 0.000 0.274 118 P C -0.650 176.574 177.300 -0.127 0.000 1.246 118 P CA -0.244 62.814 63.100 -0.069 0.000 0.795 118 P CB 0.924 32.516 31.700 -0.180 0.000 1.006 119 S N 0.282 115.843 115.700 -0.231 0.000 2.520 119 S HA 0.290 4.760 4.470 0.000 0.000 0.324 119 S C -0.066 174.117 174.600 -0.696 0.000 1.069 119 S CA -0.617 57.272 58.200 -0.518 0.000 1.121 119 S CB 0.317 63.102 63.200 -0.691 0.000 0.971 119 S HN 0.160 nan 8.310 nan 0.000 0.463 120 V N 5.127 124.775 119.914 -0.444 0.000 2.408 120 V HA 0.273 4.393 4.120 0.000 0.000 0.267 120 V C -1.022 174.946 176.094 -0.210 0.000 1.047 120 V CA -0.400 61.725 62.300 -0.292 0.000 0.937 120 V CB -0.319 31.401 31.823 -0.170 0.000 0.999 120 V HN 0.685 nan 8.190 nan 0.000 0.472 121 Y N 6.272 126.586 120.300 0.024 0.000 2.356 121 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 121 Y C -2.176 173.755 175.900 0.053 0.000 0.958 121 Y CA -3.881 54.242 58.100 0.038 0.000 1.196 121 Y CB 1.235 39.719 38.460 0.040 0.000 1.137 121 Y HN 0.484 nan 8.280 nan 0.000 0.485 122 P HA 0.085 nan 4.420 nan 0.000 0.263 122 P C -0.574 176.822 177.300 0.159 0.000 1.195 122 P CA 0.315 63.523 63.100 0.181 0.000 0.762 122 P CB 0.640 32.440 31.700 0.167 0.000 0.799 123 L N 4.080 125.393 121.223 0.150 0.000 2.297 123 L HA 0.272 4.612 4.340 0.000 0.000 0.277 123 L C 0.465 177.346 176.870 0.018 0.000 1.040 123 L CA -1.215 53.679 54.840 0.091 0.000 0.867 123 L CB 0.996 43.111 42.059 0.094 0.000 1.244 123 L HN 0.184 nan 8.230 nan 0.000 0.433 124 V N 1.663 121.595 119.914 0.030 0.000 2.637 124 V HA 0.375 4.495 4.120 0.000 0.000 0.296 124 V C -1.847 174.239 176.094 -0.015 0.000 1.046 124 V CA -1.415 60.896 62.300 0.019 0.000 1.066 124 V CB -0.026 31.857 31.823 0.101 0.000 0.968 124 V HN 0.540 nan 8.190 nan 0.000 0.483 125 P HA 0.247 nan 4.420 nan 0.000 0.276 125 P C 0.015 177.341 177.300 0.044 0.000 1.230 125 P CA -0.194 62.887 63.100 -0.032 0.000 0.776 125 P CB 1.180 32.836 31.700 -0.073 0.000 0.888 126 V N 1.477 121.410 119.914 0.031 0.000 2.798 126 V HA -0.157 3.963 4.120 0.000 0.000 0.295 126 V C 0.292 176.424 176.094 0.063 0.000 1.066 126 V CA -0.462 61.862 62.300 0.040 0.000 1.244 126 V CB -1.484 30.354 31.823 0.026 0.000 0.829 126 V HN 0.727 nan 8.190 nan 0.000 0.464 127 C N 6.827 126.168 119.300 0.068 0.000 2.125 127 C HA 0.802 5.262 4.460 0.000 0.000 0.355 127 C C 1.203 176.222 174.990 0.048 0.000 1.047 127 C CA 0.485 59.548 59.018 0.075 0.000 1.501 127 C CB -1.254 26.541 27.740 0.091 0.000 1.783 127 C HN 1.883 nan 8.230 nan 0.000 0.455 128 G N 3.422 112.247 108.800 0.043 0.000 2.334 128 G HA2 0.303 4.263 3.960 0.000 0.000 0.222 128 G HA3 0.303 4.263 3.960 0.000 0.000 0.222 128 G C -0.130 174.786 174.900 0.028 0.000 1.077 128 G CA 0.010 45.128 45.100 0.030 0.000 0.861 128 G HN 1.123 nan 8.290 nan 0.000 0.508 129 G N -0.418 108.403 108.800 0.035 0.000 2.694 129 G HA2 0.870 4.830 3.960 0.000 0.000 0.290 129 G HA3 0.870 4.830 3.960 0.000 0.000 0.290 129 G C 0.246 175.166 174.900 0.033 0.000 1.386 129 G CA 0.464 45.582 45.100 0.031 0.000 0.872 129 G HN 1.043 nan 8.290 nan 0.000 0.475 130 T N -0.913 113.656 114.554 0.026 0.000 2.785 130 T HA 0.405 4.755 4.350 0.000 0.000 0.341 130 T C 0.749 175.466 174.700 0.029 0.000 1.093 130 T CA 0.678 62.792 62.100 0.023 0.000 1.103 130 T CB 0.728 69.606 68.868 0.017 0.000 1.011 130 T HN 1.257 nan 8.240 nan 0.000 0.549 131 T N -2.248 112.321 114.554 0.025 0.000 2.865 131 T HA 0.830 5.180 4.350 0.000 0.000 0.294 131 T C -0.032 174.679 174.700 0.020 0.000 1.119 131 T CA -0.333 61.783 62.100 0.028 0.000 1.007 131 T CB 2.023 70.910 68.868 0.031 0.000 1.225 131 T HN 1.177 nan 8.240 nan 0.000 0.515 132 G N -0.216 108.596 108.800 0.020 0.000 2.650 132 G HA2 0.486 4.446 3.960 0.000 0.000 0.310 132 G HA3 0.486 4.446 3.960 0.000 0.000 0.310 132 G C -0.312 174.596 174.900 0.014 0.000 1.270 132 G CA -0.305 44.803 45.100 0.014 0.000 0.810 132 G HN 0.951 nan 8.290 nan 0.000 0.493 133 S N -0.269 115.436 115.700 0.008 0.000 2.685 133 S HA 0.566 5.036 4.470 0.000 0.000 0.240 133 S C 0.298 174.899 174.600 0.003 0.000 0.967 133 S CA 0.397 58.601 58.200 0.007 0.000 1.009 133 S CB -0.184 63.018 63.200 0.004 0.000 0.776 133 S HN 1.322 nan 8.310 nan 0.000 0.467 134 S N 0.249 115.951 115.700 0.003 0.000 2.678 134 S HA 0.420 4.890 4.470 0.000 0.000 0.290 134 S C -1.787 172.805 174.600 -0.012 0.000 1.047 134 S CA -0.614 57.581 58.200 -0.008 0.000 0.851 134 S CB 0.711 63.898 63.200 -0.022 0.000 1.058 134 S HN 0.082 nan 8.310 nan 0.000 0.451 135 V N 3.211 123.109 119.914 -0.027 0.000 2.540 135 V HA 0.741 4.861 4.120 0.000 0.000 0.302 135 V C 0.297 176.304 176.094 -0.145 0.000 1.035 135 V CA -0.306 61.961 62.300 -0.055 0.000 0.873 135 V CB 1.616 33.442 31.823 0.005 0.000 0.992 135 V HN 0.985 nan 8.190 nan 0.000 0.428 136 T N 5.076 119.531 114.554 -0.165 0.000 2.770 136 T HA 0.739 5.089 4.350 0.000 0.000 0.283 136 T C -0.587 173.935 174.700 -0.296 0.000 0.988 136 T CA -0.370 61.601 62.100 -0.214 0.000 0.957 136 T CB 0.640 69.431 68.868 -0.127 0.000 0.930 136 T HN 0.253 nan 8.240 nan 0.000 0.443 137 L N 3.678 124.647 121.223 -0.424 0.000 2.448 137 L HA 0.928 5.268 4.340 0.000 0.000 0.258 137 L C 1.127 177.839 176.870 -0.264 0.000 1.104 137 L CA -0.036 54.520 54.840 -0.473 0.000 0.800 137 L CB 1.067 42.703 42.059 -0.705 0.000 1.241 137 L HN 1.018 nan 8.230 nan 0.000 0.472 138 G N -1.765 106.996 108.800 -0.065 0.000 2.649 138 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 138 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 138 G C -2.252 172.893 174.900 0.408 0.000 1.426 138 G CA -0.393 44.818 45.100 0.184 0.000 0.794 138 G HN 0.720 nan 8.290 nan 0.000 0.483 139 c N -0.253 118.571 118.600 0.374 0.000 3.113 139 c HA 0.709 5.279 4.570 0.000 0.000 0.376 139 c C -1.868 172.316 174.090 0.157 0.000 1.077 139 c CA -0.613 55.860 56.329 0.239 0.000 1.253 139 c CB 0.697 43.260 42.510 0.088 0.000 1.637 139 c HN 0.925 nan 8.230 nan 0.000 0.535 140 L N 5.823 127.119 121.223 0.123 0.000 2.376 140 L HA 0.761 5.101 4.340 0.000 0.000 0.275 140 L C -0.775 176.113 176.870 0.029 0.000 0.987 140 L CA -0.116 54.794 54.840 0.116 0.000 0.828 140 L CB 1.942 44.115 42.059 0.191 0.000 1.249 140 L HN 0.534 nan 8.230 nan 0.000 0.409 141 V N 4.868 124.804 119.914 0.037 0.000 2.257 141 V HA 0.431 4.551 4.120 0.000 0.000 0.269 141 V C -0.142 176.037 176.094 0.141 0.000 1.040 141 V CA -0.714 61.584 62.300 -0.003 0.000 0.813 141 V CB 0.757 32.535 31.823 -0.074 0.000 1.065 141 V HN 0.772 nan 8.190 nan 0.000 0.457 142 K N 2.996 123.425 120.400 0.048 0.000 2.164 142 K HA 0.769 5.089 4.320 0.000 0.000 0.258 142 K C 0.536 177.185 176.600 0.083 0.000 0.951 142 K CA 0.396 56.740 56.287 0.094 0.000 0.844 142 K CB 1.711 34.279 32.500 0.113 0.000 1.099 142 K HN 0.871 nan 8.250 nan 0.000 0.435 143 G N 2.657 111.489 108.800 0.053 0.000 2.326 143 G HA2 -0.257 3.703 3.960 0.000 0.000 0.286 143 G HA3 -0.257 3.703 3.960 0.000 0.000 0.286 143 G C -0.620 174.332 174.900 0.087 0.000 1.096 143 G CA 0.698 45.815 45.100 0.029 0.000 1.003 143 G HN 0.770 nan 8.290 nan 0.000 0.503 144 Y N -2.150 118.169 120.300 0.032 0.000 2.618 144 Y HA 0.906 5.456 4.550 0.000 0.000 0.326 144 Y C -0.146 175.902 175.900 0.247 0.000 1.168 144 Y CA -2.934 55.142 58.100 -0.040 0.000 1.269 144 Y CB 1.264 39.494 38.460 -0.383 0.000 1.388 144 Y HN 0.699 nan 8.280 nan 0.000 0.528 145 F N 1.232 121.328 119.950 0.243 0.000 2.636 145 F HA 0.361 4.888 4.527 0.000 0.000 0.310 145 F C -3.229 172.784 175.800 0.356 0.000 0.981 145 F CA -1.323 56.863 58.000 0.309 0.000 1.080 145 F CB 1.177 40.302 39.000 0.209 0.000 1.351 145 F HN 0.470 nan 8.300 nan 0.000 0.602 146 P HA 0.312 nan 4.420 nan 0.000 0.301 146 P C -0.791 176.382 177.300 -0.212 0.000 1.309 146 P CA -0.210 62.353 63.100 -0.895 0.000 0.782 146 P CB 1.321 32.401 31.700 -1.034 0.000 1.282 147 E N -0.005 119.948 120.200 -0.412 0.000 2.391 147 E HA 0.169 4.519 4.350 0.000 0.000 0.255 147 E C -1.563 174.962 176.600 -0.124 0.000 1.187 147 E CA -1.024 55.239 56.400 -0.227 0.000 0.941 147 E CB -0.204 29.241 29.700 -0.426 0.000 1.010 147 E HN 0.440 nan 8.360 nan 0.000 0.458 148 P HA 0.271 nan 4.420 nan 0.000 0.341 148 P C -0.693 176.571 177.300 -0.059 0.000 1.368 148 P CA -0.262 62.800 63.100 -0.064 0.000 0.835 148 P CB 0.754 32.414 31.700 -0.066 0.000 2.010 149 V N -1.607 118.230 119.914 -0.129 0.000 3.019 149 V HA 0.109 4.229 4.120 0.000 0.000 0.248 149 V C -0.788 175.202 176.094 -0.172 0.000 1.660 149 V CA -0.407 61.743 62.300 -0.250 0.000 0.874 149 V CB 0.964 32.374 31.823 -0.688 0.000 1.161 149 V HN 0.800 nan 8.190 nan 0.000 0.491 150 T N 6.691 121.164 114.554 -0.136 0.000 2.767 150 T HA 0.760 5.110 4.350 0.000 0.000 0.284 150 T C -0.693 173.924 174.700 -0.138 0.000 0.973 150 T CA -0.358 61.677 62.100 -0.108 0.000 0.996 150 T CB 0.716 69.535 68.868 -0.081 0.000 0.927 150 T HN 0.928 nan 8.240 nan 0.000 0.456 151 L N 3.612 124.749 121.223 -0.144 0.000 2.346 151 L HA 0.948 5.288 4.340 0.000 0.000 0.274 151 L C -0.268 176.478 176.870 -0.206 0.000 1.007 151 L CA -0.410 54.303 54.840 -0.212 0.000 0.818 151 L CB 1.762 43.658 42.059 -0.273 0.000 1.284 151 L HN 0.566 nan 8.230 nan 0.000 0.424 152 T N 1.647 116.048 114.554 -0.255 0.000 2.901 152 T HA 0.614 4.964 4.350 0.000 0.000 0.293 152 T C -1.906 172.633 174.700 -0.270 0.000 1.084 152 T CA -0.259 61.737 62.100 -0.173 0.000 1.008 152 T CB 0.824 69.655 68.868 -0.062 0.000 1.170 152 T HN 0.639 nan 8.240 nan 0.000 0.509 153 W N 3.286 124.580 121.300 -0.011 0.000 2.322 153 W HA 0.442 5.102 4.660 0.000 0.000 0.321 153 W C 0.264 176.783 176.519 -0.001 0.000 0.991 153 W CA -0.522 56.819 57.345 -0.007 0.000 1.448 153 W CB 0.449 29.899 29.460 -0.016 0.000 1.239 153 W HN 0.765 nan 8.180 nan 0.000 0.399 154 N N 2.059 120.905 118.700 0.244 0.000 2.753 154 N HA -0.208 4.532 4.740 0.000 0.000 0.252 154 N C 0.097 175.667 175.510 0.100 0.000 1.071 154 N CA 1.362 54.509 53.050 0.161 0.000 0.690 154 N CB -1.619 36.969 38.487 0.169 0.000 0.906 154 N HN 0.424 nan 8.380 nan 0.000 0.552 155 S N -1.465 114.270 115.700 0.059 0.000 3.427 155 S HA -0.148 4.322 4.470 0.000 0.000 0.373 155 S C 1.454 176.073 174.600 0.031 0.000 0.973 155 S CA 2.016 60.232 58.200 0.027 0.000 1.218 155 S CB -1.602 61.610 63.200 0.020 0.000 0.912 155 S HN 1.633 nan 8.310 nan 0.000 0.483 156 G N -0.520 108.310 108.800 0.049 0.000 2.168 156 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 156 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 156 G C 0.691 175.617 174.900 0.045 0.000 0.977 156 G CA 0.844 45.971 45.100 0.045 0.000 0.659 156 G HN 1.429 nan 8.290 nan 0.000 0.533 157 S N -1.175 114.557 115.700 0.052 0.000 2.502 157 S HA 0.415 4.885 4.470 0.000 0.000 0.215 157 S C 0.923 175.551 174.600 0.046 0.000 1.009 157 S CA 0.387 58.612 58.200 0.041 0.000 0.908 157 S CB 0.582 63.804 63.200 0.037 0.000 0.801 157 S HN 0.927 nan 8.310 nan 0.000 0.505 158 L N 3.298 124.562 121.223 0.070 0.000 2.426 158 L HA 0.551 4.891 4.340 0.000 0.000 0.255 158 L C -1.100 175.810 176.870 0.067 0.000 1.080 158 L CA -0.028 54.848 54.840 0.060 0.000 0.960 158 L CB 0.210 42.313 42.059 0.074 0.000 1.326 158 L HN 0.297 nan 8.230 nan 0.000 0.441 159 S N 0.159 115.879 115.700 0.034 0.000 2.606 159 S HA 0.184 4.654 4.470 0.000 0.000 0.156 159 S C 0.513 175.110 174.600 -0.004 0.000 1.308 159 S CA -0.028 58.190 58.200 0.030 0.000 1.228 159 S CB 0.439 63.673 63.200 0.057 0.000 1.568 159 S HN 0.633 nan 8.310 nan 0.000 0.397 160 S N 0.279 115.957 115.700 -0.035 0.000 2.613 160 S HA 0.365 4.835 4.470 0.000 0.000 0.235 160 S C 1.331 175.879 174.600 -0.087 0.000 1.073 160 S CA 0.378 58.551 58.200 -0.046 0.000 0.899 160 S CB -0.069 63.109 63.200 -0.037 0.000 0.818 160 S HN 0.731 nan 8.310 nan 0.000 0.484 161 G N 1.830 110.552 108.800 -0.131 0.000 3.936 161 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 161 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 161 G C -0.228 174.486 174.900 -0.310 0.000 1.121 161 G CA -0.241 44.729 45.100 -0.217 0.000 0.899 161 G HN 0.317 nan 8.290 nan 0.000 0.542 162 V N 0.238 120.025 119.914 -0.211 0.000 2.644 162 V HA 0.450 4.570 4.120 0.000 0.000 0.295 162 V C -0.416 175.616 176.094 -0.104 0.000 1.053 162 V CA -0.639 61.577 62.300 -0.139 0.000 0.987 162 V CB 1.207 33.068 31.823 0.064 0.000 1.006 162 V HN 0.439 nan 8.190 nan 0.000 0.472 163 H N 1.119 120.179 119.070 -0.016 0.000 2.782 163 H HA 0.567 5.123 4.556 0.000 0.000 0.347 163 H C -0.882 174.380 175.328 -0.109 0.000 1.038 163 H CA -0.613 55.349 56.048 -0.145 0.000 1.255 163 H CB 1.986 31.646 29.762 -0.169 0.000 1.623 163 H HN 0.660 nan 8.280 nan 0.000 0.525 164 T N 4.017 118.487 114.554 -0.140 0.000 2.881 164 T HA 0.288 4.638 4.350 0.000 0.000 0.291 164 T C -0.715 173.845 174.700 -0.234 0.000 0.990 164 T CA -0.716 61.352 62.100 -0.053 0.000 0.976 164 T CB 0.502 69.382 68.868 0.021 0.000 0.970 164 T HN 0.193 nan 8.240 nan 0.000 0.438 165 F N 3.444 123.443 119.950 0.083 0.000 2.399 165 F HA 0.504 5.031 4.527 0.000 0.000 0.328 165 F C -1.690 174.148 175.800 0.062 0.000 1.084 165 F CA -2.583 55.451 58.000 0.056 0.000 1.053 165 F CB 0.312 39.342 39.000 0.050 0.000 1.209 165 F HN 0.297 nan 8.300 nan 0.000 0.502 166 P HA 0.102 nan 4.420 nan 0.000 0.266 166 P C -0.938 176.473 177.300 0.186 0.000 1.195 166 P CA -0.319 62.875 63.100 0.155 0.000 0.768 166 P CB 0.405 32.177 31.700 0.120 0.000 0.838 167 A N 4.378 127.303 122.820 0.176 0.000 2.438 167 A HA 0.247 4.567 4.320 0.000 0.000 0.280 167 A C 0.311 178.042 177.584 0.245 0.000 1.160 167 A CA -0.209 51.961 52.037 0.221 0.000 0.821 167 A CB -0.880 18.250 19.000 0.216 0.000 1.101 167 A HN 0.556 nan 8.150 nan 0.000 0.515 168 L N 2.141 123.468 121.223 0.174 0.000 2.439 168 L HA 0.445 4.785 4.340 0.000 0.000 0.259 168 L C -0.008 176.868 176.870 0.011 0.000 1.129 168 L CA -0.419 54.481 54.840 0.100 0.000 0.803 168 L CB 1.179 43.264 42.059 0.044 0.000 1.161 168 L HN 0.621 nan 8.230 nan 0.000 0.462 169 L N 1.938 123.104 121.223 -0.095 0.000 2.317 169 L HA 0.475 4.815 4.340 0.000 0.000 0.281 169 L C -0.709 176.056 176.870 -0.175 0.000 1.024 169 L CA -0.190 54.478 54.840 -0.286 0.000 0.810 169 L CB 1.587 43.461 42.059 -0.309 0.000 1.240 169 L HN 0.615 nan 8.230 nan 0.000 0.427 170 Q N 2.037 121.719 119.800 -0.196 0.000 2.327 170 Q HA 0.359 4.699 4.340 0.000 0.000 0.265 170 Q C 0.011 175.937 176.000 -0.124 0.000 0.993 170 Q CA -0.071 55.660 55.803 -0.121 0.000 0.885 170 Q CB 1.821 30.512 28.738 -0.077 0.000 1.379 170 Q HN 0.622 nan 8.270 nan 0.000 0.408 171 S N 1.470 117.111 115.700 -0.099 0.000 3.261 171 S HA -0.234 4.236 4.470 0.000 0.000 0.287 171 S C 1.115 175.646 174.600 -0.116 0.000 1.281 171 S CA 2.014 60.162 58.200 -0.087 0.000 1.053 171 S CB -2.265 60.896 63.200 -0.065 0.000 1.251 171 S HN 2.654 nan 8.310 nan 0.000 0.659 172 G N -0.308 108.396 108.800 -0.160 0.000 2.234 172 G HA2 -0.205 3.755 3.960 0.000 0.000 0.235 172 G HA3 -0.205 3.755 3.960 0.000 0.000 0.235 172 G C -0.013 174.729 174.900 -0.263 0.000 0.997 172 G CA 0.181 45.158 45.100 -0.205 0.000 0.623 172 G HN 1.243 nan 8.290 nan 0.000 0.514 173 L N -0.628 120.454 121.223 -0.235 0.000 2.304 173 L HA 0.756 5.096 4.340 0.000 0.000 0.268 173 L C 0.232 176.854 176.870 -0.414 0.000 1.010 173 L CA -1.652 53.049 54.840 -0.232 0.000 0.813 173 L CB 0.945 42.947 42.059 -0.095 0.000 1.315 173 L HN 0.026 nan 8.230 nan 0.000 0.445 174 Y N -0.616 119.478 120.300 -0.343 0.000 2.320 174 Y HA 0.431 4.981 4.550 0.000 0.000 0.324 174 Y C 0.182 175.749 175.900 -0.554 0.000 1.190 174 Y CA -0.231 57.515 58.100 -0.589 0.000 1.215 174 Y CB 1.829 39.583 38.460 -1.176 0.000 1.221 174 Y HN 0.349 nan 8.280 nan 0.000 0.486 175 T N 4.761 119.258 114.554 -0.096 0.000 2.928 175 T HA 0.565 4.915 4.350 0.000 0.000 0.296 175 T C -1.125 173.686 174.700 0.185 0.000 1.000 175 T CA -0.737 61.405 62.100 0.069 0.000 0.989 175 T CB 0.651 69.549 68.868 0.050 0.000 1.005 175 T HN 0.586 nan 8.240 nan 0.000 0.442 176 L N 1.369 122.768 121.223 0.294 0.000 2.301 176 L HA 1.040 5.380 4.340 0.000 0.000 0.264 176 L C -0.559 176.431 176.870 0.200 0.000 1.016 176 L CA -0.708 54.284 54.840 0.252 0.000 0.821 176 L CB 2.357 44.580 42.059 0.274 0.000 1.346 176 L HN 0.663 nan 8.230 nan 0.000 0.429 177 S N 0.308 116.152 115.700 0.240 0.000 2.536 177 S HA 0.732 5.202 4.470 0.000 0.000 0.271 177 S C -0.884 173.961 174.600 0.408 0.000 1.134 177 S CA -0.620 57.726 58.200 0.243 0.000 0.897 177 S CB 1.521 64.804 63.200 0.139 0.000 1.094 177 S HN 0.903 nan 8.310 nan 0.000 0.473 178 S N 0.821 116.741 115.700 0.367 0.000 2.548 178 S HA 0.809 5.279 4.470 0.000 0.000 0.286 178 S C -1.098 173.817 174.600 0.525 0.000 1.098 178 S CA -0.440 58.047 58.200 0.477 0.000 0.930 178 S CB 1.659 65.096 63.200 0.396 0.000 1.070 178 S HN 1.269 nan 8.310 nan 0.000 0.480 179 S N 3.579 119.549 115.700 0.450 0.000 2.707 179 S HA 0.650 5.120 4.470 0.000 0.000 0.303 179 S C -1.316 173.222 174.600 -0.102 0.000 1.132 179 S CA -0.484 57.839 58.200 0.205 0.000 1.046 179 S CB 0.742 64.136 63.200 0.324 0.000 1.004 179 S HN 0.531 nan 8.310 nan 0.000 0.483 180 V N 4.701 124.334 119.914 -0.468 0.000 2.398 180 V HA 0.472 4.592 4.120 0.000 0.000 0.286 180 V C 0.188 176.029 176.094 -0.421 0.000 1.026 180 V CA -0.619 61.331 62.300 -0.585 0.000 0.868 180 V CB 1.776 33.056 31.823 -0.905 0.000 0.982 180 V HN 0.931 nan 8.190 nan 0.000 0.443 181 T N 5.082 119.443 114.554 -0.321 0.000 2.811 181 T HA 0.460 4.810 4.350 0.000 0.000 0.309 181 T C -0.130 174.453 174.700 -0.196 0.000 1.005 181 T CA -0.231 61.733 62.100 -0.227 0.000 0.955 181 T CB 0.727 69.488 68.868 -0.179 0.000 0.970 181 T HN 0.679 nan 8.240 nan 0.000 0.496 182 V N 1.315 121.121 119.914 -0.180 0.000 2.769 182 V HA 0.686 4.806 4.120 0.000 0.000 0.312 182 V C 0.328 176.388 176.094 -0.057 0.000 1.058 182 V CA -1.146 61.084 62.300 -0.117 0.000 0.952 182 V CB 1.229 32.987 31.823 -0.108 0.000 1.019 182 V HN 0.753 nan 8.190 nan 0.000 0.445 183 T N 2.727 117.263 114.554 -0.029 0.000 2.867 183 T HA 0.020 4.370 4.350 0.000 0.000 0.290 183 T C 1.547 176.262 174.700 0.025 0.000 1.025 183 T CA 0.659 62.756 62.100 -0.004 0.000 1.146 183 T CB 0.336 69.206 68.868 0.003 0.000 1.024 183 T HN 1.388 nan 8.240 nan 0.000 0.519 184 S N 2.106 117.821 115.700 0.026 0.000 2.442 184 S HA -0.146 4.324 4.470 0.000 0.000 0.236 184 S C 0.876 175.512 174.600 0.059 0.000 1.007 184 S CA 0.654 58.885 58.200 0.051 0.000 0.965 184 S CB -0.570 62.652 63.200 0.037 0.000 0.773 184 S HN 0.827 nan 8.310 nan 0.000 0.504 185 N N 0.923 119.647 118.700 0.039 0.000 2.994 185 N HA 0.262 5.002 4.740 0.000 0.000 0.306 185 N C -0.324 175.207 175.510 0.035 0.000 1.348 185 N CA 0.062 53.130 53.050 0.031 0.000 1.109 185 N CB 0.644 39.141 38.487 0.016 0.000 1.415 185 N HN 0.298 nan 8.380 nan 0.000 0.529 186 T N -1.655 112.938 114.554 0.064 0.000 3.417 186 T HA -0.055 4.295 4.350 0.000 0.000 0.279 186 T C 1.032 175.807 174.700 0.125 0.000 0.918 186 T CA -0.480 61.663 62.100 0.072 0.000 1.005 186 T CB -0.067 68.840 68.868 0.064 0.000 1.212 186 T HN 0.362 nan 8.240 nan 0.000 0.510 187 W N 3.899 125.182 121.300 -0.028 0.000 2.207 187 W HA -0.047 4.613 4.660 0.000 0.000 0.321 187 W C -1.757 174.755 176.519 -0.010 0.000 1.202 187 W CA 1.702 59.032 57.345 -0.025 0.000 1.151 187 W CB -1.757 27.682 29.460 -0.034 0.000 1.175 187 W HN 0.130 nan 8.180 nan 0.000 0.461 188 P HA -0.213 nan 4.420 nan 0.000 0.218 188 P C 1.726 178.827 177.300 -0.331 0.000 1.146 188 P CA 3.121 65.771 63.100 -0.750 0.000 0.820 188 P CB -0.302 31.005 31.700 -0.655 0.000 0.778 189 S N -1.337 114.263 115.700 -0.166 0.000 2.310 189 S HA -0.051 4.419 4.470 0.000 0.000 0.201 189 S C 0.999 175.576 174.600 -0.038 0.000 1.032 189 S CA 0.404 58.554 58.200 -0.084 0.000 0.993 189 S CB -1.201 61.971 63.200 -0.047 0.000 0.970 189 S HN 0.049 nan 8.310 nan 0.000 0.446 190 Q N 3.692 123.495 119.800 0.006 0.000 2.301 190 Q HA 0.122 4.462 4.340 0.000 0.000 0.262 190 Q C -0.096 175.961 176.000 0.095 0.000 1.168 190 Q CA 0.140 55.969 55.803 0.044 0.000 0.908 190 Q CB -0.148 28.621 28.738 0.051 0.000 1.348 190 Q HN 0.691 nan 8.270 nan 0.000 0.441 191 T N -0.092 114.517 114.554 0.092 0.000 2.946 191 T HA 0.234 4.584 4.350 0.000 0.000 0.311 191 T C 0.465 175.295 174.700 0.217 0.000 1.063 191 T CA -0.500 61.697 62.100 0.162 0.000 1.139 191 T CB 0.674 69.614 68.868 0.121 0.000 0.994 191 T HN 0.280 nan 8.240 nan 0.000 0.547 192 I N 3.359 124.118 120.570 0.315 0.000 2.362 192 I HA 0.324 4.494 4.170 0.000 0.000 0.289 192 I C 0.311 176.631 176.117 0.339 0.000 0.994 192 I CA -0.636 60.822 61.300 0.264 0.000 1.158 192 I CB 1.140 39.204 38.000 0.107 0.000 1.315 192 I HN 0.814 nan 8.210 nan 0.000 0.451 193 T N 3.660 118.422 114.554 0.346 0.000 2.807 193 T HA 0.239 4.589 4.350 0.000 0.000 0.279 193 T C -0.243 174.592 174.700 0.225 0.000 0.993 193 T CA -0.459 61.806 62.100 0.275 0.000 0.970 193 T CB 1.867 70.826 68.868 0.152 0.000 0.950 193 T HN 0.676 nan 8.240 nan 0.000 0.441 194 c N 4.473 123.057 118.600 -0.027 0.000 2.373 194 c HA 0.415 4.985 4.570 0.000 0.000 0.354 194 c C 0.097 173.965 174.090 -0.369 0.000 1.249 194 c CA -0.699 55.249 56.329 -0.635 0.000 1.784 194 c CB -1.927 40.142 42.510 -0.736 0.000 2.408 194 c HN 0.897 nan 8.230 nan 0.000 0.542 195 N N 3.847 122.324 118.700 -0.372 0.000 2.437 195 N HA 0.581 5.321 4.740 0.000 0.000 0.259 195 N C -1.216 174.150 175.510 -0.241 0.000 0.983 195 N CA -0.399 52.520 53.050 -0.218 0.000 0.937 195 N CB 1.598 40.006 38.487 -0.133 0.000 1.122 195 N HN 0.455 nan 8.380 nan 0.000 0.499 196 V N 1.165 120.964 119.914 -0.192 0.000 2.531 196 V HA 0.775 4.895 4.120 0.000 0.000 0.301 196 V C -0.571 175.439 176.094 -0.139 0.000 1.034 196 V CA -0.879 61.306 62.300 -0.191 0.000 0.865 196 V CB 1.522 33.216 31.823 -0.215 0.000 0.995 196 V HN 0.746 nan 8.190 nan 0.000 0.424 197 A N 2.836 125.578 122.820 -0.130 0.000 2.319 197 A HA 0.710 5.030 4.320 0.000 0.000 0.310 197 A C -0.955 176.591 177.584 -0.064 0.000 1.152 197 A CA -0.448 51.537 52.037 -0.087 0.000 0.783 197 A CB 0.570 19.523 19.000 -0.078 0.000 1.184 197 A HN 0.989 nan 8.150 nan 0.000 0.474 198 H N 4.018 122.994 119.070 -0.156 0.000 2.683 198 H HA 0.519 5.075 4.556 0.000 0.000 0.270 198 H C -2.853 172.415 175.328 -0.100 0.000 1.201 198 H CA -2.528 53.423 56.048 -0.161 0.000 1.277 198 H CB 0.661 30.328 29.762 -0.159 0.000 1.400 198 H HN 0.332 nan 8.280 nan 0.000 0.504 199 P HA 0.257 nan 4.420 nan 0.000 0.271 199 P C 0.123 177.169 177.300 -0.423 0.000 1.216 199 P CA 0.983 63.945 63.100 -0.231 0.000 0.771 199 P CB 1.459 33.077 31.700 -0.136 0.000 0.864 200 A N 2.212 124.812 122.820 -0.366 0.000 3.515 200 A HA -0.139 4.181 4.320 0.000 0.000 0.199 200 A C 1.341 178.751 177.584 -0.291 0.000 0.783 200 A CA 0.812 52.644 52.037 -0.342 0.000 2.179 200 A CB -2.356 16.401 19.000 -0.404 0.000 0.552 200 A HN 0.583 nan 8.150 nan 0.000 0.611 201 S N -1.267 114.202 115.700 -0.386 0.000 2.604 201 S HA 0.488 4.958 4.470 0.000 0.000 0.235 201 S C 0.712 175.256 174.600 -0.093 0.000 1.043 201 S CA 1.400 59.513 58.200 -0.144 0.000 0.997 201 S CB 0.297 63.508 63.200 0.018 0.000 0.956 201 S HN 1.898 nan 8.310 nan 0.000 0.535 202 S N 1.701 117.317 115.700 -0.141 0.000 3.783 202 S HA -0.102 4.368 4.470 0.000 0.000 0.360 202 S C 0.015 174.587 174.600 -0.047 0.000 1.006 202 S CA 0.840 58.990 58.200 -0.084 0.000 1.115 202 S CB -2.162 61.002 63.200 -0.059 0.000 0.893 202 S HN 1.137 nan 8.310 nan 0.000 0.475 203 T N -1.067 113.465 114.554 -0.036 0.000 2.863 203 T HA 0.742 5.092 4.350 0.000 0.000 0.285 203 T C -0.686 174.001 174.700 -0.021 0.000 1.009 203 T CA -0.907 61.187 62.100 -0.010 0.000 0.989 203 T CB 2.266 71.147 68.868 0.022 0.000 1.004 203 T HN 0.195 nan 8.240 nan 0.000 0.455 204 K N 2.353 122.735 120.400 -0.029 0.000 2.701 204 K HA 0.518 4.838 4.320 0.000 0.000 0.212 204 K C -1.105 175.469 176.600 -0.043 0.000 1.035 204 K CA -0.460 55.801 56.287 -0.043 0.000 1.048 204 K CB 0.998 33.473 32.500 -0.042 0.000 1.234 204 K HN 0.573 nan 8.250 nan 0.000 0.540 205 V N 2.337 122.218 119.914 -0.055 0.000 2.607 205 V HA 0.250 4.370 4.120 0.000 0.000 0.289 205 V C -0.457 175.598 176.094 -0.065 0.000 1.053 205 V CA -0.328 61.941 62.300 -0.052 0.000 0.996 205 V CB 1.496 33.281 31.823 -0.064 0.000 0.995 205 V HN 0.636 nan 8.190 nan 0.000 0.476 206 D N 3.070 123.445 120.400 -0.041 0.000 2.505 206 D HA 0.516 5.156 4.640 0.000 0.000 0.250 206 D C -0.711 175.582 176.300 -0.011 0.000 1.164 206 D CA -0.569 53.408 54.000 -0.038 0.000 0.870 206 D CB 1.506 42.295 40.800 -0.019 0.000 1.160 206 D HN 0.331 nan 8.370 nan 0.000 0.549 207 K N 1.676 122.068 120.400 -0.013 0.000 2.265 207 K HA 0.343 4.663 4.320 0.000 0.000 0.267 207 K C -0.492 176.157 176.600 0.081 0.000 0.994 207 K CA -0.731 55.577 56.287 0.035 0.000 0.860 207 K CB 1.048 33.572 32.500 0.041 0.000 1.099 207 K HN 0.112 nan 8.250 nan 0.000 0.448 208 K N 2.788 123.249 120.400 0.102 0.000 2.416 208 K HA 0.122 4.442 4.320 0.000 0.000 0.283 208 K C -0.530 176.185 176.600 0.192 0.000 1.037 208 K CA 0.042 56.414 56.287 0.142 0.000 0.995 208 K CB 0.253 32.823 32.500 0.117 0.000 0.938 208 K HN 0.372 nan 8.250 nan 0.000 0.475 209 I N 4.555 125.284 120.570 0.264 0.000 2.291 209 I HA 0.086 4.256 4.170 0.000 0.000 0.290 209 I C -0.192 176.193 176.117 0.447 0.000 1.050 209 I CA 0.244 61.722 61.300 0.297 0.000 1.245 209 I CB 0.827 38.967 38.000 0.235 0.000 1.405 209 I HN 0.494 nan 8.210 nan 0.000 0.478 210 E N 7.807 128.226 120.200 0.366 0.000 2.222 210 E HA 0.478 4.828 4.350 0.000 0.000 0.267 210 E C -2.449 174.352 176.600 0.336 0.000 0.884 210 E CA -2.013 54.587 56.400 0.333 0.000 0.764 210 E CB 1.522 31.324 29.700 0.170 0.000 1.169 210 E HN 0.225 nan 8.360 nan 0.000 0.413 211 P HA 0.217 nan 4.420 nan 0.000 0.272 211 P C -0.836 176.540 177.300 0.127 0.000 1.240 211 P CA -0.416 62.837 63.100 0.256 0.000 0.791 211 P CB 0.682 32.425 31.700 0.072 0.000 0.978 212 R N 0.502 121.068 120.500 0.109 0.000 2.659 212 R HA 0.396 4.736 4.340 0.000 0.000 0.290 212 R C -1.028 175.302 176.300 0.049 0.000 1.253 212 R CA -0.375 55.765 56.100 0.067 0.000 1.010 212 R CB 1.091 31.433 30.300 0.070 0.000 1.236 212 R HN 0.197 nan 8.270 nan 0.000 0.413 213 V N 0.000 119.934 119.914 0.033 0.000 2.409 213 V HA 0.000 4.120 4.120 0.000 0.000 0.244 213 V CA 0.000 62.315 62.300 0.025 0.000 1.235 213 V CB 0.000 31.834 31.823 0.019 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556