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 1k4k_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSLQALFGG TFDPVHYGHL KPVETLANLI GLTRVTIIPN NVPPHRPQPE DATA SEQUENCE ANSVQRKHML ELAIADKPLF TLDERELKRN APSYTAQTLK EWRQEQGPDV DATA SEQUENCE PLAFIIGQDS LLTFPTWYEY ETILDNAHLI VCRRPGYPLE MAQPQYQQWL DATA SEQUENCE EDHLTHNPED LHLQPAGKIY LAETPWFNIS ATIIRERLQN GESCEDLLPE DATA SEQUENCE PVLTYINQQG LYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 K N 1.171 121.540 120.400 -0.051 0.000 2.281 2 K HA -0.088 4.233 4.320 0.002 0.000 0.203 2 K C 1.487 178.081 176.600 -0.010 0.000 1.046 2 K CA 2.115 58.383 56.287 -0.031 0.000 0.938 2 K CB 0.119 32.593 32.500 -0.043 0.000 0.737 2 K HN 0.375 nan 8.250 nan 0.000 0.458 3 S N 0.117 115.809 115.700 -0.013 0.000 2.501 3 S HA 0.019 4.490 4.470 0.002 0.000 0.220 3 S C 0.803 175.440 174.600 0.060 0.000 0.997 3 S CA -0.522 57.690 58.200 0.020 0.000 0.919 3 S CB -0.250 62.954 63.200 0.007 0.000 0.778 3 S HN 0.324 nan 8.310 nan 0.000 0.523 4 L N 2.422 123.686 121.223 0.068 0.000 2.426 4 L HA 0.311 4.653 4.340 0.002 0.000 0.271 4 L C -0.529 176.390 176.870 0.082 0.000 1.169 4 L CA -0.146 54.751 54.840 0.096 0.000 0.836 4 L CB 0.712 42.829 42.059 0.097 0.000 1.112 4 L HN 0.176 nan 8.230 nan 0.000 0.465 5 Q N 5.087 124.949 119.800 0.103 0.000 2.400 5 Q HA 0.446 4.787 4.340 0.002 0.000 0.255 5 Q C -0.593 175.417 176.000 0.017 0.000 1.008 5 Q CA -0.330 55.526 55.803 0.088 0.000 0.841 5 Q CB 1.606 30.454 28.738 0.182 0.000 1.220 5 Q HN 0.719 nan 8.270 nan 0.000 0.474 6 A N 4.376 127.191 122.820 -0.009 0.000 2.290 6 A HA 0.691 5.013 4.320 0.002 0.000 0.310 6 A C -0.380 177.158 177.584 -0.077 0.000 1.202 6 A CA -0.466 51.557 52.037 -0.024 0.000 0.837 6 A CB 0.529 19.519 19.000 -0.017 0.000 1.139 6 A HN 0.696 nan 8.150 nan 0.000 0.509 7 L N 2.099 123.271 121.223 -0.086 0.000 2.334 7 L HA 0.570 4.911 4.340 0.002 0.000 0.276 7 L C -1.003 175.842 176.870 -0.042 0.000 1.014 7 L CA -0.561 54.216 54.840 -0.106 0.000 0.815 7 L CB 1.824 43.794 42.059 -0.149 0.000 1.268 7 L HN 0.728 nan 8.230 nan 0.000 0.428 8 F N 2.075 121.927 119.950 -0.164 0.000 2.646 8 F HA 0.655 5.184 4.527 0.003 0.000 0.364 8 F C 0.139 175.924 175.800 -0.026 0.000 1.137 8 F CA -1.292 56.600 58.000 -0.179 0.000 1.085 8 F CB 1.000 40.005 39.000 0.008 0.000 1.331 8 F HN 0.361 nan 8.300 nan 0.000 0.472 9 G N 1.749 110.564 108.800 0.025 0.000 2.437 9 G HA2 0.662 4.623 3.960 0.002 0.000 0.319 9 G HA3 0.662 4.623 3.960 0.002 0.000 0.319 9 G C -0.346 174.571 174.900 0.029 0.000 1.158 9 G CA -0.167 45.067 45.100 0.224 0.000 0.899 9 G HN 1.208 nan 8.290 nan 0.000 0.502 10 G N -1.090 107.680 108.800 -0.049 0.000 2.320 10 G HA2 0.406 4.368 3.960 0.002 0.000 0.296 10 G HA3 0.406 4.368 3.960 0.002 0.000 0.296 10 G C 0.229 174.837 174.900 -0.487 0.000 1.306 10 G CA 0.475 45.249 45.100 -0.543 0.000 0.836 10 G HN 0.572 nan 8.290 nan 0.000 0.517 11 T N -0.384 113.797 114.554 -0.623 0.000 2.953 11 T HA 0.255 4.606 4.350 0.002 0.000 0.247 11 T C 0.648 175.258 174.700 -0.150 0.000 1.029 11 T CA 1.241 63.186 62.100 -0.257 0.000 1.144 11 T CB -0.339 68.439 68.868 -0.151 0.000 0.870 11 T HN 1.007 nan 8.240 nan 0.000 0.446 12 F N 1.733 121.573 119.950 -0.184 0.000 2.685 12 F HA -0.132 4.396 4.527 0.002 0.000 0.336 12 F C -0.107 175.688 175.800 -0.008 0.000 1.061 12 F CA -0.243 57.648 58.000 -0.182 0.000 1.118 12 F CB -1.650 37.164 39.000 -0.309 0.000 1.436 12 F HN 0.162 nan 8.300 nan 0.000 0.816 13 D N 1.871 122.363 120.400 0.154 0.000 2.795 13 D HA 0.315 4.957 4.640 0.002 0.000 0.335 13 D C -2.355 173.992 176.300 0.079 0.000 1.262 13 D CA -1.683 52.434 54.000 0.195 0.000 0.885 13 D CB 0.996 41.882 40.800 0.144 0.000 1.047 13 D HN 0.120 nan 8.370 nan 0.000 0.500 14 P HA 0.245 nan 4.420 nan 0.000 0.292 14 P C -0.272 177.184 177.300 0.260 0.000 1.304 14 P CA -0.768 62.472 63.100 0.233 0.000 0.848 14 P CB 1.553 33.406 31.700 0.254 0.000 1.260 15 V N 2.106 122.150 119.914 0.217 0.000 2.740 15 V HA 0.252 4.374 4.120 0.002 0.000 0.303 15 V C 0.083 176.268 176.094 0.152 0.000 1.054 15 V CA 0.496 62.936 62.300 0.233 0.000 1.106 15 V CB -0.577 31.209 31.823 -0.062 0.000 0.957 15 V HN 0.846 nan 8.190 nan 0.000 0.486 16 H N 3.399 122.635 119.070 0.276 0.000 2.933 16 H HA 0.265 4.822 4.556 0.002 0.000 0.310 16 H C -0.060 175.222 175.328 -0.077 0.000 1.351 16 H CA -0.623 55.361 56.048 -0.106 0.000 1.137 16 H CB 0.729 30.367 29.762 -0.207 0.000 1.853 16 H HN 0.491 nan 8.280 nan 0.000 0.539 17 Y N 0.343 120.699 120.300 0.093 0.000 2.333 17 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 17 Y C 2.593 178.434 175.900 -0.099 0.000 1.144 17 Y CA 0.614 58.663 58.100 -0.086 0.000 1.228 17 Y CB 0.010 38.321 38.460 -0.248 0.000 0.985 17 Y HN 0.845 nan 8.280 nan 0.000 0.542 18 G N -0.803 108.181 108.800 0.306 0.000 2.471 18 G HA2 -0.202 3.760 3.960 0.002 0.000 0.219 18 G HA3 -0.202 3.760 3.960 0.002 0.000 0.219 18 G C 1.186 176.168 174.900 0.137 0.000 1.125 18 G CA 0.772 45.963 45.100 0.152 0.000 0.775 18 G HN 0.403 nan 8.290 nan 0.000 0.548 19 H N 0.053 119.190 119.070 0.113 0.000 2.355 19 H HA 0.182 4.739 4.556 0.002 0.000 0.303 19 H C 2.676 178.170 175.328 0.275 0.000 1.061 19 H CA 0.603 56.771 56.048 0.200 0.000 1.368 19 H CB -0.258 29.595 29.762 0.152 0.000 1.412 19 H HN 0.253 nan 8.280 nan 0.000 0.523 20 L N 0.631 122.049 121.223 0.325 0.000 2.049 20 L HA -0.095 4.247 4.340 0.002 0.000 0.203 20 L C 2.479 179.509 176.870 0.266 0.000 1.074 20 L CA 1.011 56.010 54.840 0.265 0.000 0.749 20 L CB -0.318 41.841 42.059 0.166 0.000 0.907 20 L HN 0.140 nan 8.230 nan 0.000 0.439 21 K N 0.045 120.519 120.400 0.123 0.000 2.057 21 K HA -0.153 4.169 4.320 0.002 0.000 0.207 21 K C -0.309 176.423 176.600 0.219 0.000 1.049 21 K CA 1.380 57.700 56.287 0.056 0.000 0.931 21 K CB -1.167 31.138 32.500 -0.324 0.000 0.714 21 K HN 0.269 nan 8.250 nan 0.000 0.440 22 P HA -0.116 nan 4.420 nan 0.000 0.217 22 P C 1.398 178.774 177.300 0.125 0.000 1.150 22 P CA 0.940 64.186 63.100 0.243 0.000 0.832 22 P CB 0.116 31.944 31.700 0.214 0.000 0.787 23 V N 0.130 120.108 119.914 0.107 0.000 2.453 23 V HA -0.206 3.916 4.120 0.002 0.000 0.247 23 V C 2.161 178.294 176.094 0.066 0.000 1.048 23 V CA 1.711 64.037 62.300 0.045 0.000 1.049 23 V CB -1.194 30.648 31.823 0.033 0.000 0.672 23 V HN 0.192 nan 8.190 nan 0.000 0.457 24 E N 0.033 120.319 120.200 0.144 0.000 2.110 24 E HA -0.174 4.177 4.350 0.002 0.000 0.193 24 E C 2.254 178.862 176.600 0.014 0.000 0.988 24 E CA 1.735 58.157 56.400 0.036 0.000 0.804 24 E CB -0.262 29.497 29.700 0.098 0.000 0.745 24 E HN 0.548 nan 8.360 nan 0.000 0.458 25 T N 1.602 116.192 114.554 0.059 0.000 2.857 25 T HA -0.087 4.265 4.350 0.002 0.000 0.266 25 T C 1.849 176.568 174.700 0.031 0.000 1.048 25 T CA 0.513 62.643 62.100 0.051 0.000 1.139 25 T CB -0.156 68.763 68.868 0.086 0.000 0.874 25 T HN 0.053 nan 8.240 nan 0.000 0.455 26 L N 1.812 123.052 121.223 0.029 0.000 2.043 26 L HA -0.057 4.285 4.340 0.002 0.000 0.212 26 L C 2.562 179.427 176.870 -0.008 0.000 1.075 26 L CA 2.060 56.912 54.840 0.021 0.000 0.752 26 L CB -0.904 41.157 42.059 0.003 0.000 0.891 26 L HN 0.214 nan 8.230 nan 0.000 0.432 27 A N -0.416 122.379 122.820 -0.043 0.000 1.933 27 A HA -0.215 4.106 4.320 0.002 0.000 0.218 27 A C 2.048 179.606 177.584 -0.044 0.000 1.175 27 A CA 1.905 53.902 52.037 -0.068 0.000 0.628 27 A CB -0.795 18.129 19.000 -0.126 0.000 0.814 27 A HN 0.647 nan 8.150 nan 0.000 0.444 28 N N -0.083 118.601 118.700 -0.027 0.000 2.331 28 N HA -0.009 4.733 4.740 0.002 0.000 0.180 28 N C 1.536 177.045 175.510 -0.002 0.000 1.019 28 N CA 0.968 54.009 53.050 -0.014 0.000 0.881 28 N CB -0.320 38.165 38.487 -0.004 0.000 0.972 28 N HN 0.529 nan 8.380 nan 0.000 0.435 29 L N 0.461 121.690 121.223 0.010 0.000 2.179 29 L HA 0.103 4.444 4.340 0.002 0.000 0.208 29 L C 1.748 178.626 176.870 0.014 0.000 1.096 29 L CA 0.810 55.665 54.840 0.025 0.000 0.779 29 L CB -0.112 41.981 42.059 0.056 0.000 0.922 29 L HN 0.148 nan 8.230 nan 0.000 0.443 30 I N -4.675 115.889 120.570 -0.009 0.000 4.147 30 I HA 0.480 4.651 4.170 0.002 0.000 0.329 30 I C 0.910 177.003 176.117 -0.039 0.000 1.424 30 I CA 0.158 61.433 61.300 -0.043 0.000 1.127 30 I CB 0.647 38.578 38.000 -0.115 0.000 1.128 30 I HN 0.123 nan 8.210 nan 0.000 0.417 31 G N 2.443 111.225 108.800 -0.030 0.000 2.182 31 G HA2 -0.170 3.792 3.960 0.002 0.000 0.248 31 G HA3 -0.170 3.792 3.960 0.002 0.000 0.248 31 G C -0.179 174.698 174.900 -0.037 0.000 1.042 31 G CA -0.271 44.810 45.100 -0.031 0.000 0.775 31 G HN 0.248 nan 8.290 nan 0.000 0.501 32 L N 0.756 121.950 121.223 -0.048 0.000 2.426 32 L HA 0.450 4.791 4.340 0.002 0.000 0.271 32 L C 2.019 178.852 176.870 -0.063 0.000 1.169 32 L CA 1.463 56.271 54.840 -0.053 0.000 0.836 32 L CB 0.855 42.872 42.059 -0.070 0.000 1.112 32 L HN 0.529 nan 8.230 nan 0.000 0.465 33 T N -0.151 114.372 114.554 -0.051 0.000 3.001 33 T HA 0.247 4.599 4.350 0.002 0.000 0.251 33 T C 0.650 175.312 174.700 -0.064 0.000 1.040 33 T CA -0.267 61.801 62.100 -0.053 0.000 0.985 33 T CB 0.470 69.319 68.868 -0.030 0.000 1.011 33 T HN 0.527 nan 8.240 nan 0.000 0.509 34 R N -0.213 120.249 120.500 -0.064 0.000 2.664 34 R HA 0.637 4.979 4.340 0.002 0.000 0.266 34 R C -2.598 173.666 176.300 -0.061 0.000 1.046 34 R CA -0.636 55.426 56.100 -0.064 0.000 0.885 34 R CB 1.862 32.162 30.300 0.000 0.000 1.254 34 R HN 0.046 nan 8.270 nan 0.000 0.465 35 V N 2.129 122.013 119.914 -0.051 0.000 2.623 35 V HA 0.437 4.559 4.120 0.002 0.000 0.304 35 V C -0.832 175.358 176.094 0.159 0.000 1.054 35 V CA -0.684 61.642 62.300 0.043 0.000 0.882 35 V CB 2.323 34.184 31.823 0.064 0.000 1.002 35 V HN 0.863 nan 8.190 nan 0.000 0.424 36 T N 6.314 120.929 114.554 0.102 0.000 2.733 36 T HA 0.577 4.929 4.350 0.002 0.000 0.294 36 T C -0.017 174.750 174.700 0.112 0.000 0.956 36 T CA -0.043 62.121 62.100 0.105 0.000 0.987 36 T CB 0.411 69.293 68.868 0.024 0.000 0.920 36 T HN 0.380 nan 8.240 nan 0.000 0.470 37 I N 4.238 124.865 120.570 0.095 0.000 2.395 37 I HA 0.355 4.527 4.170 0.002 0.000 0.289 37 I C 0.047 176.137 176.117 -0.046 0.000 1.023 37 I CA -0.442 60.831 61.300 -0.045 0.000 1.350 37 I CB 0.892 38.697 38.000 -0.325 0.000 1.409 37 I HN 0.490 nan 8.210 nan 0.000 0.507 38 I N 8.548 129.124 120.570 0.011 0.000 2.460 38 I HA 0.260 4.431 4.170 0.002 0.000 0.277 38 I C -2.275 173.917 176.117 0.124 0.000 1.057 38 I CA -1.925 59.428 61.300 0.089 0.000 1.179 38 I CB 1.092 39.193 38.000 0.168 0.000 1.329 38 I HN 0.265 nan 8.210 nan 0.000 0.478 39 P HA 0.100 nan 4.420 nan 0.000 0.271 39 P C -0.844 176.522 177.300 0.111 0.000 1.226 39 P CA -0.108 63.082 63.100 0.149 0.000 0.765 39 P CB 0.674 32.406 31.700 0.052 0.000 0.835 40 N N 2.470 121.229 118.700 0.100 0.000 2.463 40 N HA 0.106 4.848 4.740 0.002 0.000 0.270 40 N C 0.139 175.659 175.510 0.017 0.000 1.205 40 N CA -0.187 52.892 53.050 0.049 0.000 0.974 40 N CB 0.610 39.116 38.487 0.032 0.000 1.197 40 N HN 0.449 nan 8.380 nan 0.000 0.504 41 N N 0.813 119.505 118.700 -0.014 0.000 2.678 41 N HA 0.123 4.865 4.740 0.002 0.000 0.231 41 N C -0.803 174.664 175.510 -0.072 0.000 1.038 41 N CA -0.428 52.606 53.050 -0.027 0.000 0.932 41 N CB 0.577 39.050 38.487 -0.024 0.000 1.176 41 N HN 0.167 nan 8.380 nan 0.000 0.511 42 V N 4.884 124.762 119.914 -0.060 0.000 2.539 42 V HA 0.007 4.129 4.120 0.002 0.000 0.300 42 V C -1.806 174.214 176.094 -0.124 0.000 1.019 42 V CA -0.758 61.487 62.300 -0.092 0.000 1.160 42 V CB -0.036 31.750 31.823 -0.062 0.000 0.901 42 V HN 0.622 nan 8.190 nan 0.000 0.481 43 P HA 0.069 nan 4.420 nan 0.000 0.265 43 P C -1.928 175.297 177.300 -0.126 0.000 1.187 43 P CA -0.914 62.085 63.100 -0.168 0.000 0.766 43 P CB 0.014 31.575 31.700 -0.231 0.000 0.820 44 P HA -0.237 nan 4.420 nan 0.000 0.216 44 P C 1.239 178.578 177.300 0.065 0.000 1.154 44 P CA 1.635 64.772 63.100 0.063 0.000 0.865 44 P CB -0.487 31.285 31.700 0.120 0.000 0.789 45 H N -2.054 117.047 119.070 0.051 0.000 2.555 45 H HA 0.174 4.730 4.556 0.001 0.000 0.269 45 H C 0.563 175.918 175.328 0.044 0.000 0.988 45 H CA 0.347 56.426 56.048 0.051 0.000 1.178 45 H CB -0.332 29.470 29.762 0.067 0.000 1.373 45 H HN 0.095 nan 8.280 nan 0.000 0.588 46 R N 1.273 121.571 120.500 -0.338 0.000 2.598 46 R HA 0.338 4.680 4.340 0.002 0.000 0.279 46 R C -2.563 173.683 176.300 -0.090 0.000 0.984 46 R CA -2.026 53.949 56.100 -0.209 0.000 0.999 46 R CB 0.589 30.729 30.300 -0.265 0.000 1.114 46 R HN 0.098 nan 8.270 nan 0.000 0.493 47 P HA -0.118 nan 4.420 nan 0.000 0.260 47 P C -0.788 176.500 177.300 -0.021 0.000 1.172 47 P CA 0.529 63.617 63.100 -0.020 0.000 0.760 47 P CB 0.457 32.150 31.700 -0.012 0.000 0.773 48 Q N 4.595 124.391 119.800 -0.007 0.000 2.340 48 Q HA 0.260 4.601 4.340 0.002 0.000 0.249 48 Q C -1.758 174.254 176.000 0.020 0.000 0.957 48 Q CA -1.493 54.310 55.803 0.001 0.000 0.882 48 Q CB -0.202 28.540 28.738 0.007 0.000 1.235 48 Q HN 0.415 nan 8.270 nan 0.000 0.439 49 P HA 0.086 nan 4.420 nan 0.000 0.274 49 P C 0.157 177.503 177.300 0.077 0.000 1.231 49 P CA -0.149 62.987 63.100 0.061 0.000 0.790 49 P CB 1.233 32.970 31.700 0.063 0.000 0.951 50 E N 1.496 121.774 120.200 0.130 0.000 2.076 50 E HA -0.002 4.350 4.350 0.002 0.000 0.190 50 E C 0.536 177.163 176.600 0.045 0.000 0.979 50 E CA 0.141 56.604 56.400 0.104 0.000 0.807 50 E CB -0.048 29.761 29.700 0.181 0.000 0.761 50 E HN 0.628 nan 8.360 nan 0.000 0.454 51 A N 1.896 124.766 122.820 0.084 0.000 2.388 51 A HA 0.173 4.494 4.320 0.002 0.000 0.257 51 A C -0.070 177.542 177.584 0.046 0.000 1.095 51 A CA -0.402 51.648 52.037 0.023 0.000 0.791 51 A CB 0.145 19.201 19.000 0.095 0.000 1.029 51 A HN 0.470 nan 8.150 nan 0.000 0.489 52 N N 0.784 119.500 118.700 0.026 0.000 2.379 52 N HA 0.162 4.903 4.740 0.002 0.000 0.260 52 N C 1.037 176.575 175.510 0.047 0.000 1.254 52 N CA 0.071 53.139 53.050 0.030 0.000 0.958 52 N CB 0.173 38.669 38.487 0.015 0.000 1.208 52 N HN 0.547 nan 8.380 nan 0.000 0.532 53 S N -0.978 114.745 115.700 0.038 0.000 2.383 53 S HA -0.165 4.307 4.470 0.002 0.000 0.229 53 S C 1.672 176.298 174.600 0.044 0.000 1.030 53 S CA 1.201 59.425 58.200 0.040 0.000 1.002 53 S CB -0.928 62.290 63.200 0.030 0.000 0.829 53 S HN 0.384 nan 8.310 nan 0.000 0.467 54 V N 2.087 122.027 119.914 0.043 0.000 2.358 54 V HA -0.166 3.956 4.120 0.002 0.000 0.246 54 V C 2.882 179.026 176.094 0.082 0.000 1.047 54 V CA 1.961 64.290 62.300 0.048 0.000 1.035 54 V CB -1.009 30.834 31.823 0.033 0.000 0.658 54 V HN 0.517 nan 8.190 nan 0.000 0.452 55 Q N -0.288 119.575 119.800 0.105 0.000 2.079 55 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 55 Q C 2.526 178.625 176.000 0.164 0.000 0.974 55 Q CA 1.455 57.377 55.803 0.198 0.000 0.840 55 Q CB -0.197 28.646 28.738 0.174 0.000 0.898 55 Q HN 0.579 nan 8.270 nan 0.000 0.430 56 R N 0.704 121.271 120.500 0.111 0.000 2.081 56 R HA -0.124 4.218 4.340 0.002 0.000 0.235 56 R C 2.300 178.607 176.300 0.011 0.000 1.131 56 R CA 1.270 57.423 56.100 0.089 0.000 0.960 56 R CB -0.217 30.141 30.300 0.097 0.000 0.856 56 R HN 0.126 nan 8.270 nan 0.000 0.436 57 K N 0.195 120.598 120.400 0.006 0.000 2.057 57 K HA -0.221 4.101 4.320 0.002 0.000 0.207 57 K C 2.145 178.697 176.600 -0.080 0.000 1.049 57 K CA 1.478 57.740 56.287 -0.043 0.000 0.931 57 K CB -0.209 32.286 32.500 -0.009 0.000 0.714 57 K HN 0.296 nan 8.250 nan 0.000 0.440 58 H N 0.304 119.281 119.070 -0.155 0.000 2.353 58 H HA -0.083 4.475 4.556 0.003 0.000 0.300 58 H C 2.056 177.172 175.328 -0.355 0.000 1.090 58 H CA 1.994 57.874 56.048 -0.280 0.000 1.327 58 H CB 0.080 29.598 29.762 -0.407 0.000 1.383 58 H HN 0.272 nan 8.280 nan 0.000 0.508 59 M N 0.067 119.522 119.600 -0.242 0.000 2.159 59 M HA -0.171 4.311 4.480 0.002 0.000 0.263 59 M C 2.628 178.792 176.300 -0.226 0.000 1.063 59 M CA 1.099 56.279 55.300 -0.200 0.000 1.110 59 M CB -0.165 32.442 32.600 0.012 0.000 1.374 59 M HN 0.228 nan 8.290 nan 0.000 0.411 60 L N -0.125 120.955 121.223 -0.238 0.000 2.046 60 L HA -0.214 4.127 4.340 0.002 0.000 0.208 60 L C 2.363 179.059 176.870 -0.289 0.000 1.077 60 L CA 1.389 56.038 54.840 -0.318 0.000 0.747 60 L CB -0.541 41.289 42.059 -0.382 0.000 0.896 60 L HN 0.341 nan 8.230 nan 0.000 0.432 61 E N 0.030 120.059 120.200 -0.286 0.000 2.051 61 E HA -0.235 4.116 4.350 0.002 0.000 0.192 61 E C 2.331 178.772 176.600 -0.264 0.000 0.991 61 E CA 1.142 57.383 56.400 -0.264 0.000 0.799 61 E CB -0.163 29.357 29.700 -0.300 0.000 0.748 61 E HN 0.460 nan 8.360 nan 0.000 0.449 62 L N 0.517 121.533 121.223 -0.345 0.000 2.046 62 L HA -0.183 4.159 4.340 0.002 0.000 0.208 62 L C 2.580 179.353 176.870 -0.162 0.000 1.077 62 L CA 1.020 55.703 54.840 -0.262 0.000 0.747 62 L CB -0.445 41.444 42.059 -0.284 0.000 0.896 62 L HN 0.146 nan 8.230 nan 0.000 0.432 63 A N 0.514 123.229 122.820 -0.175 0.000 1.969 63 A HA -0.113 4.208 4.320 0.002 0.000 0.218 63 A C 1.988 179.510 177.584 -0.105 0.000 1.169 63 A CA 1.567 53.521 52.037 -0.138 0.000 0.635 63 A CB -0.553 18.333 19.000 -0.189 0.000 0.810 63 A HN 0.604 nan 8.150 nan 0.000 0.445 64 I N -4.752 115.743 120.570 -0.125 0.000 3.976 64 I HA 0.501 4.672 4.170 0.002 0.000 0.337 64 I C 1.705 177.827 176.117 0.009 0.000 1.359 64 I CA 0.526 61.806 61.300 -0.033 0.000 1.098 64 I CB 0.097 38.069 38.000 -0.047 0.000 1.027 64 I HN 0.075 nan 8.210 nan 0.000 0.394 65 A N 2.600 125.401 122.820 -0.032 0.000 1.948 65 A HA -0.248 4.073 4.320 0.002 0.000 0.220 65 A C 1.651 179.239 177.584 0.007 0.000 1.177 65 A CA 2.275 54.297 52.037 -0.025 0.000 0.636 65 A CB -0.628 18.343 19.000 -0.049 0.000 0.815 65 A HN 0.743 nan 8.150 nan 0.000 0.449 66 D N -1.399 119.015 120.400 0.024 0.000 2.463 66 D HA 0.182 4.823 4.640 0.002 0.000 0.224 66 D C -0.162 176.173 176.300 0.058 0.000 1.174 66 D CA -0.027 53.993 54.000 0.034 0.000 0.829 66 D CB -0.153 40.664 40.800 0.029 0.000 0.993 66 D HN 0.322 nan 8.370 nan 0.000 0.497 67 K N 0.954 121.408 120.400 0.091 0.000 2.646 67 K HA 0.267 4.588 4.320 0.002 0.000 0.210 67 K C -2.272 174.398 176.600 0.116 0.000 1.020 67 K CA -1.591 54.776 56.287 0.134 0.000 1.040 67 K CB 2.264 34.937 32.500 0.289 0.000 1.253 67 K HN -0.231 nan 8.250 nan 0.000 0.532 68 P HA -0.186 nan 4.420 nan 0.000 0.223 68 P C 1.095 178.380 177.300 -0.024 0.000 1.144 68 P CA 0.506 63.617 63.100 0.019 0.000 0.783 68 P CB 0.259 31.960 31.700 0.002 0.000 0.771 69 L N -1.707 119.450 121.223 -0.111 0.000 2.079 69 L HA -0.025 4.316 4.340 0.002 0.000 0.210 69 L C 0.626 177.329 176.870 -0.280 0.000 1.081 69 L CA 1.476 56.150 54.840 -0.277 0.000 0.752 69 L CB -0.847 40.896 42.059 -0.527 0.000 0.896 69 L HN -0.223 nan 8.230 nan 0.000 0.433 70 F N -0.762 119.195 119.950 0.011 0.000 2.397 70 F HA 0.498 5.027 4.527 0.003 0.000 0.331 70 F C 0.649 176.449 175.800 -0.000 0.000 1.090 70 F CA -0.456 57.549 58.000 0.009 0.000 1.065 70 F CB 1.355 40.354 39.000 -0.003 0.000 1.184 70 F HN -0.263 nan 8.300 nan 0.000 0.499 71 T N 3.018 117.707 114.554 0.224 0.000 2.903 71 T HA 0.566 4.917 4.350 0.002 0.000 0.299 71 T C -1.756 173.001 174.700 0.095 0.000 1.093 71 T CA -0.622 61.554 62.100 0.127 0.000 1.002 71 T CB 1.223 70.160 68.868 0.115 0.000 1.127 71 T HN 0.460 nan 8.240 nan 0.000 0.488 72 L N 3.658 124.908 121.223 0.044 0.000 2.295 72 L HA 0.683 5.024 4.340 0.002 0.000 0.285 72 L C -0.764 176.145 176.870 0.066 0.000 1.035 72 L CA -0.251 54.594 54.840 0.008 0.000 0.806 72 L CB 1.437 43.464 42.059 -0.054 0.000 1.214 72 L HN 0.628 nan 8.230 nan 0.000 0.426 73 D N 3.128 123.587 120.400 0.097 0.000 2.381 73 D HA 0.218 4.860 4.640 0.002 0.000 0.235 73 D C 0.027 176.392 176.300 0.109 0.000 1.068 73 D CA -0.160 53.937 54.000 0.162 0.000 0.832 73 D CB 1.138 42.130 40.800 0.320 0.000 1.101 73 D HN 0.694 nan 8.370 nan 0.000 0.515 74 E N 2.940 123.187 120.200 0.078 0.000 2.465 74 E HA -0.014 4.338 4.350 0.002 0.000 0.191 74 E C 1.731 178.369 176.600 0.064 0.000 1.053 74 E CA -0.159 56.274 56.400 0.054 0.000 0.869 74 E CB 0.309 30.027 29.700 0.030 0.000 0.977 74 E HN 0.514 nan 8.360 nan 0.000 0.483 75 R N 1.558 122.112 120.500 0.090 0.000 2.133 75 R HA -0.194 4.148 4.340 0.002 0.000 0.247 75 R C 1.418 177.762 176.300 0.073 0.000 1.151 75 R CA 1.402 57.549 56.100 0.079 0.000 0.971 75 R CB -0.213 30.149 30.300 0.103 0.000 0.866 75 R HN 0.003 nan 8.270 nan 0.000 0.447 76 E N 1.249 121.499 120.200 0.084 0.000 2.107 76 E HA -0.061 4.291 4.350 0.002 0.000 0.191 76 E C 2.217 178.843 176.600 0.042 0.000 0.982 76 E CA 0.962 57.400 56.400 0.063 0.000 0.809 76 E CB -0.184 29.557 29.700 0.069 0.000 0.756 76 E HN 0.462 nan 8.360 nan 0.000 0.459 77 L N 0.345 121.593 121.223 0.042 0.000 2.291 77 L HA -0.081 4.260 4.340 0.002 0.000 0.214 77 L C 2.076 178.962 176.870 0.027 0.000 1.120 77 L CA 0.924 55.782 54.840 0.031 0.000 0.799 77 L CB -0.150 41.926 42.059 0.029 0.000 0.925 77 L HN -0.004 nan 8.230 nan 0.000 0.446 78 K N -0.451 119.967 120.400 0.029 0.000 2.379 78 K HA 0.058 4.380 4.320 0.002 0.000 0.194 78 K C 0.877 177.491 176.600 0.024 0.000 1.031 78 K CA -0.146 56.155 56.287 0.024 0.000 1.037 78 K CB 0.334 32.847 32.500 0.022 0.000 0.824 78 K HN 0.100 nan 8.250 nan 0.000 0.516 79 R N 1.616 122.133 120.500 0.028 0.000 2.340 79 R HA 0.088 4.430 4.340 0.002 0.000 0.300 79 R C 0.487 176.803 176.300 0.026 0.000 1.069 79 R CA -0.132 55.986 56.100 0.029 0.000 0.984 79 R CB 0.543 30.865 30.300 0.036 0.000 1.003 79 R HN 0.092 nan 8.270 nan 0.000 0.459 80 N N 2.488 121.204 118.700 0.027 0.000 2.171 80 N HA -0.082 4.659 4.740 0.002 0.000 0.184 80 N C 0.333 175.864 175.510 0.035 0.000 1.021 80 N CA 0.956 54.023 53.050 0.027 0.000 0.854 80 N CB -0.258 38.244 38.487 0.025 0.000 0.994 80 N HN 0.592 nan 8.380 nan 0.000 0.426 81 A N 2.313 125.160 122.820 0.046 0.000 2.406 81 A HA 0.326 4.647 4.320 0.002 0.000 0.243 81 A C -2.179 175.441 177.584 0.060 0.000 1.082 81 A CA -0.738 51.341 52.037 0.069 0.000 0.786 81 A CB -0.404 18.648 19.000 0.085 0.000 1.029 81 A HN 0.012 nan 8.150 nan 0.000 0.495 82 P HA 0.203 nan 4.420 nan 0.000 0.275 82 P C -0.416 176.785 177.300 -0.164 0.000 1.228 82 P CA -0.018 63.055 63.100 -0.044 0.000 0.786 82 P CB 0.806 32.495 31.700 -0.018 0.000 0.927 83 S N 1.830 117.372 115.700 -0.263 0.000 2.562 83 S HA 0.276 4.748 4.470 0.002 0.000 0.281 83 S C -0.637 173.620 174.600 -0.571 0.000 1.333 83 S CA 0.385 58.444 58.200 -0.235 0.000 1.052 83 S CB -0.277 62.846 63.200 -0.128 0.000 0.884 83 S HN 0.306 nan 8.310 nan 0.000 0.506 84 Y N -0.056 120.227 120.300 -0.028 0.000 2.399 84 Y HA 0.188 4.739 4.550 0.002 0.000 0.327 84 Y C 1.362 177.143 175.900 -0.198 0.000 1.111 84 Y CA -0.858 57.183 58.100 -0.098 0.000 1.047 84 Y CB 1.381 39.793 38.460 -0.079 0.000 1.259 84 Y HN 0.601 nan 8.280 nan 0.000 0.434 85 T N 1.222 115.621 114.554 -0.259 0.000 2.699 85 T HA -0.272 4.080 4.350 0.002 0.000 0.268 85 T C 2.047 176.524 174.700 -0.371 0.000 1.036 85 T CA 2.065 63.869 62.100 -0.494 0.000 1.147 85 T CB -0.160 68.091 68.868 -1.028 0.000 0.862 85 T HN 0.806 nan 8.240 nan 0.000 0.446 86 A N 1.172 123.812 122.820 -0.301 0.000 1.883 86 A HA -0.237 4.084 4.320 0.002 0.000 0.217 86 A C 2.275 179.798 177.584 -0.102 0.000 1.186 86 A CA 2.154 54.073 52.037 -0.198 0.000 0.624 86 A CB -0.816 18.071 19.000 -0.189 0.000 0.822 86 A HN 0.609 nan 8.150 nan 0.000 0.444 87 Q N -0.917 118.852 119.800 -0.051 0.000 2.050 87 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 87 Q C 2.080 178.103 176.000 0.038 0.000 0.980 87 Q CA 2.168 57.974 55.803 0.006 0.000 0.840 87 Q CB -0.361 28.412 28.738 0.059 0.000 0.898 87 Q HN 0.599 nan 8.270 nan 0.000 0.424 88 T N 1.815 116.391 114.554 0.036 0.000 2.635 88 T HA -0.167 4.184 4.350 0.002 0.000 0.267 88 T C 1.793 176.606 174.700 0.189 0.000 1.040 88 T CA 1.524 63.698 62.100 0.123 0.000 1.156 88 T CB -0.309 68.605 68.868 0.076 0.000 0.863 88 T HN 0.278 nan 8.240 nan 0.000 0.430 89 L N 0.319 121.575 121.223 0.054 0.000 2.265 89 L HA -0.081 4.260 4.340 0.002 0.000 0.215 89 L C 2.636 179.583 176.870 0.128 0.000 1.117 89 L CA 1.114 56.010 54.840 0.094 0.000 0.782 89 L CB -0.436 41.609 42.059 -0.024 0.000 0.914 89 L HN 0.253 nan 8.230 nan 0.000 0.441 90 K N 0.165 120.612 120.400 0.077 0.000 2.001 90 K HA -0.155 4.166 4.320 0.002 0.000 0.208 90 K C 1.978 178.624 176.600 0.078 0.000 1.048 90 K CA 1.389 57.710 56.287 0.055 0.000 0.932 90 K CB -0.061 32.450 32.500 0.020 0.000 0.715 90 K HN 0.367 nan 8.250 nan 0.000 0.437 91 E N -0.096 120.158 120.200 0.090 0.000 2.038 91 E HA -0.229 4.123 4.350 0.002 0.000 0.195 91 E C 1.965 178.583 176.600 0.029 0.000 1.000 91 E CA 1.482 57.908 56.400 0.044 0.000 0.803 91 E CB -0.249 29.476 29.700 0.041 0.000 0.750 91 E HN 0.360 nan 8.360 nan 0.000 0.448 92 W N 1.178 122.493 121.300 0.026 0.000 2.318 92 W HA -0.199 4.462 4.660 0.002 0.000 0.313 92 W C 2.703 179.240 176.519 0.030 0.000 1.221 92 W CA 1.502 58.871 57.345 0.039 0.000 1.266 92 W CB -0.404 29.094 29.460 0.063 0.000 1.150 92 W HN 0.021 nan 8.180 nan 0.000 0.496 93 R N 0.545 121.179 120.500 0.223 0.000 2.105 93 R HA -0.195 4.146 4.340 0.002 0.000 0.239 93 R C 1.943 178.281 176.300 0.063 0.000 1.135 93 R CA 2.007 58.185 56.100 0.129 0.000 0.967 93 R CB -0.505 29.850 30.300 0.092 0.000 0.861 93 R HN 0.295 nan 8.270 nan 0.000 0.442 94 Q N -0.612 119.209 119.800 0.034 0.000 2.269 94 Q HA -0.061 4.280 4.340 0.002 0.000 0.201 94 Q C 1.445 177.424 176.000 -0.034 0.000 0.946 94 Q CA 1.396 57.198 55.803 -0.002 0.000 0.877 94 Q CB 0.278 29.009 28.738 -0.010 0.000 0.963 94 Q HN 0.521 nan 8.270 nan 0.000 0.472 95 E N -0.003 120.151 120.200 -0.078 0.000 2.371 95 E HA -0.065 4.287 4.350 0.002 0.000 0.194 95 E C 1.555 178.099 176.600 -0.093 0.000 1.012 95 E CA 0.382 56.702 56.400 -0.133 0.000 0.860 95 E CB 0.343 29.875 29.700 -0.280 0.000 0.811 95 E HN 0.221 nan 8.360 nan 0.000 0.502 96 Q N -0.248 119.536 119.800 -0.027 0.000 2.350 96 Q HA 0.186 4.528 4.340 0.002 0.000 0.225 96 Q C 0.799 176.819 176.000 0.034 0.000 0.878 96 Q CA 0.683 56.501 55.803 0.024 0.000 0.935 96 Q CB 1.673 30.480 28.738 0.114 0.000 1.099 96 Q HN 0.224 nan 8.270 nan 0.000 0.527 97 G N 2.021 110.838 108.800 0.028 0.000 2.663 97 G HA2 -0.156 3.805 3.960 0.002 0.000 0.686 97 G HA3 -0.156 3.805 3.960 0.002 0.000 0.686 97 G C -2.231 172.692 174.900 0.039 0.000 1.288 97 G CA -0.252 44.864 45.100 0.027 0.000 0.836 97 G HN -0.013 nan 8.290 nan 0.000 0.584 98 P HA 0.060 nan 4.420 nan 0.000 0.233 98 P C 0.589 177.911 177.300 0.036 0.000 1.167 98 P CA 1.503 64.621 63.100 0.031 0.000 0.770 98 P CB 0.221 31.935 31.700 0.023 0.000 0.837 99 D N -0.210 120.215 120.400 0.041 0.000 2.277 99 D HA 0.026 4.667 4.640 0.002 0.000 0.209 99 D C 0.599 176.937 176.300 0.063 0.000 0.970 99 D CA 0.252 54.280 54.000 0.047 0.000 0.874 99 D CB 0.394 41.218 40.800 0.041 0.000 0.982 99 D HN 0.026 nan 8.370 nan 0.000 0.504 100 V N 4.988 124.945 119.914 0.072 0.000 2.493 100 V HA 0.036 4.158 4.120 0.002 0.000 0.292 100 V C -1.958 174.201 176.094 0.108 0.000 1.016 100 V CA -0.793 61.563 62.300 0.093 0.000 1.097 100 V CB 0.563 32.452 31.823 0.110 0.000 0.947 100 V HN 0.022 nan 8.190 nan 0.000 0.479 101 P HA 0.254 nan 4.420 nan 0.000 0.271 101 P C -0.973 176.422 177.300 0.159 0.000 1.216 101 P CA -0.339 62.856 63.100 0.157 0.000 0.771 101 P CB 1.068 32.902 31.700 0.223 0.000 0.864 102 L N 2.624 123.932 121.223 0.141 0.000 2.381 102 L HA 0.748 5.089 4.340 0.002 0.000 0.268 102 L C -0.116 176.857 176.870 0.172 0.000 0.997 102 L CA -0.909 54.014 54.840 0.139 0.000 0.818 102 L CB 1.573 43.708 42.059 0.126 0.000 1.310 102 L HN 0.488 nan 8.230 nan 0.000 0.416 103 A N 2.691 125.609 122.820 0.163 0.000 2.422 103 A HA 0.735 5.057 4.320 0.002 0.000 0.302 103 A C -1.726 175.983 177.584 0.209 0.000 1.041 103 A CA -0.411 51.752 52.037 0.210 0.000 0.708 103 A CB 1.173 20.275 19.000 0.170 0.000 1.257 103 A HN 0.422 nan 8.150 nan 0.000 0.414 104 F N 2.741 122.754 119.950 0.104 0.000 2.411 104 F HA 0.642 5.170 4.527 0.002 0.000 0.352 104 F C -0.342 175.551 175.800 0.156 0.000 1.123 104 F CA -0.995 57.080 58.000 0.124 0.000 1.044 104 F CB 0.922 40.021 39.000 0.164 0.000 1.135 104 F HN 0.453 nan 8.300 nan 0.000 0.461 105 I N 8.001 128.379 120.570 -0.318 0.000 2.371 105 I HA 0.349 4.521 4.170 0.002 0.000 0.290 105 I C -0.064 175.919 176.117 -0.224 0.000 1.028 105 I CA -0.328 60.839 61.300 -0.223 0.000 1.345 105 I CB 0.629 38.446 38.000 -0.305 0.000 1.407 105 I HN 0.530 nan 8.210 nan 0.000 0.501 106 I N 2.395 122.954 120.570 -0.018 0.000 3.174 106 I HA 0.848 5.020 4.170 0.002 0.000 0.313 106 I C 0.031 176.188 176.117 0.066 0.000 1.155 106 I CA -0.924 60.438 61.300 0.103 0.000 0.977 106 I CB 1.930 40.098 38.000 0.280 0.000 1.248 106 I HN 0.478 nan 8.210 nan 0.000 0.453 107 G N 0.714 109.562 108.800 0.080 0.000 2.504 107 G HA2 0.257 4.218 3.960 0.002 0.000 0.288 107 G HA3 0.257 4.218 3.960 0.002 0.000 0.288 107 G C 0.069 174.984 174.900 0.026 0.000 1.182 107 G CA -0.474 44.661 45.100 0.058 0.000 0.894 107 G HN 0.902 nan 8.290 nan 0.000 0.521 108 Q N -0.611 119.184 119.800 -0.007 0.000 2.170 108 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 108 Q C 1.491 177.489 176.000 -0.003 0.000 0.976 108 Q CA 1.812 57.607 55.803 -0.013 0.000 0.858 108 Q CB 0.040 28.751 28.738 -0.045 0.000 0.907 108 Q HN 0.632 nan 8.270 nan 0.000 0.433 109 D N -0.401 119.952 120.400 -0.079 0.000 2.117 109 D HA -0.111 4.531 4.640 0.002 0.000 0.197 109 D C 1.898 178.189 176.300 -0.014 0.000 0.987 109 D CA 1.355 55.333 54.000 -0.037 0.000 0.829 109 D CB -0.229 40.511 40.800 -0.100 0.000 0.961 109 D HN 0.130 nan 8.370 nan 0.000 0.460 110 S N 0.509 116.177 115.700 -0.053 0.000 2.406 110 S HA -0.025 4.446 4.470 0.002 0.000 0.228 110 S C 1.872 176.451 174.600 -0.035 0.000 1.020 110 S CA 0.024 58.135 58.200 -0.149 0.000 0.965 110 S CB -0.066 63.002 63.200 -0.221 0.000 0.798 110 S HN 0.263 nan 8.310 nan 0.000 0.488 111 L N 1.760 123.024 121.223 0.070 0.000 1.994 111 L HA -0.081 4.261 4.340 0.002 0.000 0.208 111 L C 1.852 178.817 176.870 0.158 0.000 1.071 111 L CA 1.709 56.629 54.840 0.133 0.000 0.745 111 L CB -0.640 41.463 42.059 0.072 0.000 0.892 111 L HN 0.349 nan 8.230 nan 0.000 0.431 112 L N -0.708 120.580 121.223 0.108 0.000 2.261 112 L HA -0.184 4.158 4.340 0.002 0.000 0.216 112 L C 1.967 178.862 176.870 0.043 0.000 1.114 112 L CA 1.447 56.345 54.840 0.097 0.000 0.777 112 L CB -0.661 41.458 42.059 0.101 0.000 0.910 112 L HN 0.302 nan 8.230 nan 0.000 0.440 113 T N -1.637 112.919 114.554 0.004 0.000 3.215 113 T HA 0.102 4.453 4.350 0.002 0.000 0.271 113 T C 1.146 175.777 174.700 -0.115 0.000 1.012 113 T CA -0.437 61.612 62.100 -0.085 0.000 0.899 113 T CB -0.123 68.673 68.868 -0.120 0.000 1.089 113 T HN 0.081 nan 8.240 nan 0.000 0.552 114 F N 3.349 123.187 119.950 -0.188 0.000 2.025 114 F HA 0.056 4.585 4.527 0.003 0.000 0.297 114 F C -1.020 174.676 175.800 -0.173 0.000 1.132 114 F CA 1.237 59.206 58.000 -0.051 0.000 1.191 114 F CB -1.174 37.855 39.000 0.048 0.000 0.963 114 F HN 0.258 nan 8.300 nan 0.000 0.481 115 P HA -0.160 nan 4.420 nan 0.000 0.221 115 P C 1.461 178.390 177.300 -0.620 0.000 1.141 115 P CA 2.128 64.498 63.100 -1.217 0.000 0.794 115 P CB -0.258 30.311 31.700 -1.885 0.000 0.764 116 T N -1.547 112.742 114.554 -0.441 0.000 2.814 116 T HA -0.072 4.279 4.350 0.002 0.000 0.254 116 T C 0.761 175.198 174.700 -0.439 0.000 1.037 116 T CA 0.828 62.647 62.100 -0.468 0.000 1.143 116 T CB -0.488 68.218 68.868 -0.270 0.000 0.866 116 T HN 0.297 nan 8.240 nan 0.000 0.431 117 W N 4.497 125.576 121.300 -0.367 0.000 3.066 117 W HA 0.290 4.951 4.660 0.002 0.000 0.442 117 W C 0.189 176.659 176.519 -0.082 0.000 0.820 117 W CA -2.553 54.702 57.345 -0.151 0.000 2.047 117 W CB -2.130 27.279 29.460 -0.086 0.000 0.980 117 W HN 0.468 nan 8.180 nan 0.000 0.825 118 Y N 0.701 120.988 120.300 -0.021 0.000 2.398 118 Y HA -0.262 4.290 4.550 0.002 0.000 0.469 118 Y C 1.263 177.053 175.900 -0.184 0.000 1.181 118 Y CA 0.563 58.652 58.100 -0.019 0.000 1.909 118 Y CB -0.790 37.789 38.460 0.198 0.000 1.537 118 Y HN 0.244 nan 8.280 nan 0.000 0.810 119 E N -2.528 117.690 120.200 0.031 0.000 4.129 119 E HA -0.303 4.048 4.350 0.002 0.000 0.354 119 E C 0.588 177.072 176.600 -0.193 0.000 0.673 119 E CA 1.169 57.436 56.400 -0.221 0.000 1.347 119 E CB -2.471 27.089 29.700 -0.234 0.000 1.722 119 E HN 0.954 nan 8.360 nan 0.000 0.410 120 Y N 0.758 120.956 120.300 -0.170 0.000 2.228 120 Y HA -0.180 4.372 4.550 0.002 0.000 0.285 120 Y C 2.027 178.034 175.900 0.177 0.000 1.178 120 Y CA 1.732 59.831 58.100 -0.001 0.000 1.202 120 Y CB -0.429 37.991 38.460 -0.067 0.000 0.974 120 Y HN -0.063 nan 8.280 nan 0.000 0.527 121 E N 0.879 120.712 120.200 -0.612 0.000 2.038 121 E HA -0.184 4.168 4.350 0.002 0.000 0.195 121 E C 2.400 178.941 176.600 -0.097 0.000 1.000 121 E CA 2.382 58.568 56.400 -0.357 0.000 0.803 121 E CB -0.689 28.733 29.700 -0.463 0.000 0.750 121 E HN 0.759 nan 8.360 nan 0.000 0.448 122 T N -0.553 113.925 114.554 -0.125 0.000 2.821 122 T HA -0.050 4.301 4.350 0.002 0.000 0.267 122 T C 2.247 176.944 174.700 -0.005 0.000 1.046 122 T CA 0.856 62.917 62.100 -0.064 0.000 1.139 122 T CB -0.484 68.327 68.868 -0.095 0.000 0.871 122 T HN 0.044 nan 8.240 nan 0.000 0.454 123 I N 1.128 121.716 120.570 0.029 0.000 2.087 123 I HA -0.163 4.009 4.170 0.002 0.000 0.240 123 I C 2.510 178.705 176.117 0.130 0.000 1.054 123 I CA 1.645 63.003 61.300 0.097 0.000 1.311 123 I CB -0.373 37.769 38.000 0.236 0.000 1.024 123 I HN 0.238 nan 8.210 nan 0.000 0.402 124 L N 0.071 121.401 121.223 0.177 0.000 2.456 124 L HA -0.179 4.162 4.340 0.002 0.000 0.224 124 L C 1.806 178.703 176.870 0.045 0.000 1.148 124 L CA 0.596 55.497 54.840 0.101 0.000 0.825 124 L CB -0.588 41.504 42.059 0.056 0.000 0.937 124 L HN 0.278 nan 8.230 nan 0.000 0.450 125 D N 0.083 120.509 120.400 0.043 0.000 2.117 125 D HA -0.128 4.513 4.640 0.002 0.000 0.198 125 D C 1.835 178.136 176.300 0.002 0.000 0.982 125 D CA 1.051 55.064 54.000 0.021 0.000 0.828 125 D CB 0.028 40.834 40.800 0.011 0.000 0.967 125 D HN 0.278 nan 8.370 nan 0.000 0.464 126 N N -0.311 118.392 118.700 0.005 0.000 2.405 126 N HA 0.172 4.913 4.740 0.002 0.000 0.175 126 N C 0.379 175.882 175.510 -0.012 0.000 1.051 126 N CA 0.330 53.383 53.050 0.005 0.000 0.899 126 N CB 1.246 39.746 38.487 0.022 0.000 1.000 126 N HN 0.064 nan 8.380 nan 0.000 0.451 127 A N -0.471 122.334 122.820 -0.024 0.000 2.515 127 A HA 0.558 4.880 4.320 0.002 0.000 0.299 127 A C -1.225 176.315 177.584 -0.073 0.000 1.179 127 A CA -0.666 51.339 52.037 -0.053 0.000 0.656 127 A CB 1.005 20.048 19.000 0.071 0.000 1.306 127 A HN 0.064 nan 8.150 nan 0.000 0.459 128 H N -0.956 118.177 119.070 0.104 0.000 2.559 128 H HA 0.688 5.245 4.556 0.002 0.000 0.343 128 H C -1.260 174.144 175.328 0.126 0.000 1.209 128 H CA -0.411 55.690 56.048 0.089 0.000 1.287 128 H CB 1.405 31.207 29.762 0.065 0.000 1.650 128 H HN 0.338 nan 8.280 nan 0.000 0.567 129 L N 1.628 123.000 121.223 0.248 0.000 2.362 129 L HA 0.375 4.716 4.340 0.002 0.000 0.275 129 L C -0.338 176.622 176.870 0.149 0.000 0.998 129 L CA -0.215 54.738 54.840 0.189 0.000 0.820 129 L CB 1.162 43.258 42.059 0.061 0.000 1.270 129 L HN 0.421 nan 8.230 nan 0.000 0.415 130 I N 4.436 125.088 120.570 0.137 0.000 2.355 130 I HA 0.382 4.553 4.170 0.002 0.000 0.288 130 I C -0.720 175.438 176.117 0.068 0.000 0.999 130 I CA -0.770 60.606 61.300 0.126 0.000 1.163 130 I CB 1.763 39.822 38.000 0.099 0.000 1.316 130 I HN 0.145 nan 8.210 nan 0.000 0.454 131 V N 5.681 125.618 119.914 0.038 0.000 2.370 131 V HA 0.216 4.338 4.120 0.002 0.000 0.279 131 V C -0.006 176.082 176.094 -0.010 0.000 1.029 131 V CA -0.609 61.695 62.300 0.006 0.000 0.870 131 V CB 1.361 33.172 31.823 -0.020 0.000 0.984 131 V HN 0.776 nan 8.190 nan 0.000 0.451 132 C N 6.406 125.709 119.300 0.004 0.000 2.442 132 C HA 0.405 4.866 4.460 0.002 0.000 0.362 132 C C 1.119 176.126 174.990 0.027 0.000 1.242 132 C CA -1.051 57.978 59.018 0.019 0.000 1.741 132 C CB -0.939 26.820 27.740 0.032 0.000 2.378 132 C HN 1.027 nan 8.230 nan 0.000 0.549 133 R N 1.843 122.345 120.500 0.003 0.000 2.698 133 R HA 0.264 4.606 4.340 0.002 0.000 0.266 133 R C -0.043 176.241 176.300 -0.026 0.000 1.026 133 R CA 0.071 56.160 56.100 -0.019 0.000 1.102 133 R CB 0.433 30.714 30.300 -0.031 0.000 0.978 133 R HN 0.611 nan 8.270 nan 0.000 0.436 134 R N 3.692 124.109 120.500 -0.138 0.000 2.312 134 R HA 0.311 4.652 4.340 0.002 0.000 0.310 134 R C -2.285 173.846 176.300 -0.281 0.000 1.064 134 R CA -2.583 53.276 56.100 -0.401 0.000 0.983 134 R CB 0.780 30.697 30.300 -0.638 0.000 1.139 134 R HN 0.538 nan 8.270 nan 0.000 0.536 135 P HA -0.212 nan 4.420 nan 0.000 0.222 135 P C 0.638 177.867 177.300 -0.119 0.000 1.154 135 P CA 2.132 65.141 63.100 -0.153 0.000 0.874 135 P CB 0.287 31.901 31.700 -0.144 0.000 0.787 136 G N -4.487 104.225 108.800 -0.147 0.000 3.088 136 G HA2 -0.024 3.937 3.960 0.002 0.000 0.217 136 G HA3 -0.024 3.937 3.960 0.002 0.000 0.217 136 G C -0.134 174.769 174.900 0.005 0.000 1.159 136 G CA -0.035 45.020 45.100 -0.074 0.000 0.760 136 G HN 0.174 nan 8.290 nan 0.000 0.550 137 Y N 2.398 122.586 120.300 -0.186 0.000 2.319 137 Y HA 0.344 4.895 4.550 0.002 0.000 0.328 137 Y C -1.522 174.324 175.900 -0.090 0.000 1.133 137 Y CA -2.487 55.531 58.100 -0.137 0.000 1.265 137 Y CB 1.357 39.729 38.460 -0.147 0.000 1.218 137 Y HN 0.027 nan 8.280 nan 0.000 0.508 138 P HA 0.132 nan 4.420 nan 0.000 0.279 138 P C -0.901 176.398 177.300 -0.003 0.000 1.252 138 P CA -0.507 62.555 63.100 -0.062 0.000 0.811 138 P CB 1.631 33.256 31.700 -0.126 0.000 1.035 139 L N 1.843 123.073 121.223 0.011 0.000 2.719 139 L HA 0.262 4.603 4.340 0.002 0.000 0.236 139 L C 0.118 177.010 176.870 0.038 0.000 1.285 139 L CA 0.284 55.145 54.840 0.036 0.000 1.222 139 L CB -1.003 41.073 42.059 0.028 0.000 1.493 139 L HN 0.312 nan 8.230 nan 0.000 0.415 140 E N 1.552 121.768 120.200 0.027 0.000 2.185 140 E HA 0.354 4.706 4.350 0.002 0.000 0.261 140 E C -0.471 176.159 176.600 0.050 0.000 0.879 140 E CA -0.900 55.519 56.400 0.033 0.000 0.756 140 E CB 1.649 31.347 29.700 -0.003 0.000 1.152 140 E HN 0.113 nan 8.360 nan 0.000 0.416 141 M N 1.482 121.135 119.600 0.090 0.000 2.252 141 M HA 0.013 4.494 4.480 0.002 0.000 0.329 141 M C 1.320 177.655 176.300 0.057 0.000 1.101 141 M CA 0.302 55.660 55.300 0.097 0.000 1.117 141 M CB 0.098 32.793 32.600 0.158 0.000 1.563 141 M HN 0.785 nan 8.290 nan 0.000 0.445 142 A N 3.082 125.922 122.820 0.033 0.000 2.125 142 A HA -0.126 4.196 4.320 0.002 0.000 0.219 142 A C 0.750 178.352 177.584 0.029 0.000 1.156 142 A CA 1.209 53.254 52.037 0.013 0.000 0.671 142 A CB -0.345 18.648 19.000 -0.011 0.000 0.794 142 A HN 0.799 nan 8.150 nan 0.000 0.459 143 Q N -1.795 118.046 119.800 0.067 0.000 2.337 143 Q HA 0.415 4.756 4.340 0.002 0.000 0.264 143 Q C -2.643 173.431 176.000 0.123 0.000 1.007 143 Q CA -2.204 53.657 55.803 0.097 0.000 0.727 143 Q CB 1.460 30.285 28.738 0.144 0.000 1.256 143 Q HN -0.003 nan 8.270 nan 0.000 0.467 144 P HA -0.365 nan 4.420 nan 0.000 0.222 144 P C 0.981 178.315 177.300 0.057 0.000 1.157 144 P CA 2.330 65.465 63.100 0.059 0.000 0.905 144 P CB 0.205 31.923 31.700 0.029 0.000 0.792 145 Q N -1.568 118.233 119.800 0.002 0.000 2.062 145 Q HA -0.230 4.111 4.340 0.002 0.000 0.209 145 Q C 1.659 177.623 176.000 -0.059 0.000 0.996 145 Q CA 1.740 57.490 55.803 -0.089 0.000 0.859 145 Q CB -1.510 27.079 28.738 -0.247 0.000 0.920 145 Q HN 0.373 nan 8.270 nan 0.000 0.415 146 Y N 0.820 121.153 120.300 0.055 0.000 2.688 146 Y HA -0.104 4.448 4.550 0.003 0.000 0.311 146 Y C 2.281 178.319 175.900 0.231 0.000 1.185 146 Y CA 0.356 58.516 58.100 0.099 0.000 1.336 146 Y CB 0.005 38.419 38.460 -0.076 0.000 1.015 146 Y HN 0.223 nan 8.280 nan 0.000 0.522 147 Q N 0.221 120.187 119.800 0.278 0.000 2.083 147 Q HA -0.181 4.160 4.340 0.002 0.000 0.198 147 Q C 2.096 178.241 176.000 0.242 0.000 0.969 147 Q CA 1.507 57.450 55.803 0.235 0.000 0.838 147 Q CB -0.063 28.756 28.738 0.135 0.000 0.900 147 Q HN 0.293 nan 8.270 nan 0.000 0.436 148 Q N -0.822 119.108 119.800 0.217 0.000 2.030 148 Q HA -0.181 4.161 4.340 0.002 0.000 0.204 148 Q C 1.770 177.927 176.000 0.261 0.000 0.986 148 Q CA 1.709 57.622 55.803 0.183 0.000 0.843 148 Q CB -0.837 27.989 28.738 0.146 0.000 0.904 148 Q HN 0.600 nan 8.270 nan 0.000 0.420 149 W N 1.363 122.782 121.300 0.198 0.000 2.304 149 W HA -0.308 4.353 4.660 0.003 0.000 0.315 149 W C 2.001 178.725 176.519 0.342 0.000 1.233 149 W CA 2.046 59.586 57.345 0.325 0.000 1.261 149 W CB -0.609 29.099 29.460 0.414 0.000 1.150 149 W HN 0.241 nan 8.180 nan 0.000 0.494 150 L N 1.341 122.807 121.223 0.405 0.000 1.994 150 L HA -0.175 4.166 4.340 0.002 0.000 0.208 150 L C 2.362 179.200 176.870 -0.054 0.000 1.071 150 L CA 2.529 57.408 54.840 0.065 0.000 0.745 150 L CB -1.247 40.980 42.059 0.280 0.000 0.892 150 L HN 0.124 nan 8.230 nan 0.000 0.431 151 E N -0.456 119.760 120.200 0.026 0.000 2.118 151 E HA -0.229 4.122 4.350 0.002 0.000 0.195 151 E C 1.742 178.287 176.600 -0.092 0.000 0.992 151 E CA 1.387 57.773 56.400 -0.024 0.000 0.804 151 E CB -0.220 29.489 29.700 0.015 0.000 0.741 151 E HN 0.618 nan 8.360 nan 0.000 0.458 152 D N -0.177 120.147 120.400 -0.126 0.000 2.178 152 D HA -0.112 4.529 4.640 0.002 0.000 0.202 152 D C 1.682 177.709 176.300 -0.454 0.000 0.974 152 D CA 1.021 54.862 54.000 -0.265 0.000 0.841 152 D CB -0.109 40.507 40.800 -0.307 0.000 0.953 152 D HN 0.349 nan 8.370 nan 0.000 0.478 153 H N -0.398 118.497 119.070 -0.291 0.000 2.562 153 H HA 0.191 4.749 4.556 0.003 0.000 0.267 153 H C 0.911 176.096 175.328 -0.239 0.000 0.959 153 H CA -0.109 55.752 56.048 -0.313 0.000 1.204 153 H CB 0.968 30.391 29.762 -0.566 0.000 1.430 153 H HN 0.095 nan 8.280 nan 0.000 0.545 154 L N 1.436 122.568 121.223 -0.152 0.000 2.456 154 L HA 0.066 4.408 4.340 0.002 0.000 0.272 154 L C 0.701 177.467 176.870 -0.172 0.000 1.189 154 L CA 0.609 55.342 54.840 -0.179 0.000 0.846 154 L CB 0.865 42.795 42.059 -0.215 0.000 1.111 154 L HN 0.049 nan 8.230 nan 0.000 0.475 155 T N 0.757 115.197 114.554 -0.190 0.000 2.916 155 T HA 0.333 4.685 4.350 0.002 0.000 0.305 155 T C 0.075 174.679 174.700 -0.160 0.000 1.119 155 T CA -0.543 61.488 62.100 -0.115 0.000 1.008 155 T CB 0.925 69.787 68.868 -0.010 0.000 1.129 155 T HN 0.586 nan 8.240 nan 0.000 0.480 156 H N 2.734 121.822 119.070 0.031 0.000 2.672 156 H HA 0.325 4.883 4.556 0.002 0.000 0.277 156 H C 0.277 175.714 175.328 0.183 0.000 1.074 156 H CA -0.190 55.874 56.048 0.027 0.000 1.173 156 H CB 0.557 30.306 29.762 -0.022 0.000 1.558 156 H HN 0.369 nan 8.280 nan 0.000 0.539 157 N N 2.076 120.925 118.700 0.248 0.000 2.527 157 N HA 0.086 4.827 4.740 0.002 0.000 0.236 157 N C -1.953 173.556 175.510 -0.000 0.000 0.999 157 N CA -1.812 51.316 53.050 0.131 0.000 0.935 157 N CB 1.897 40.406 38.487 0.036 0.000 1.132 157 N HN -0.012 nan 8.380 nan 0.000 0.511 158 P HA -0.177 nan 4.420 nan 0.000 0.216 158 P C 1.027 178.048 177.300 -0.465 0.000 1.153 158 P CA 1.114 63.855 63.100 -0.598 0.000 0.858 158 P CB 0.423 31.855 31.700 -0.447 0.000 0.789 159 E N -0.301 119.698 120.200 -0.335 0.000 2.187 159 E HA -0.258 4.093 4.350 0.002 0.000 0.199 159 E C 1.305 177.549 176.600 -0.593 0.000 1.004 159 E CA 1.240 57.339 56.400 -0.502 0.000 0.813 159 E CB -0.469 29.103 29.700 -0.213 0.000 0.736 159 E HN 0.173 nan 8.360 nan 0.000 0.468 160 D N 0.106 120.296 120.400 -0.350 0.000 2.311 160 D HA -0.148 4.494 4.640 0.002 0.000 0.212 160 D C 1.795 177.850 176.300 -0.409 0.000 0.972 160 D CA 0.605 54.442 54.000 -0.272 0.000 0.887 160 D CB -0.024 40.681 40.800 -0.158 0.000 0.915 160 D HN 0.337 nan 8.370 nan 0.000 0.497 161 L N 0.163 121.053 121.223 -0.555 0.000 2.217 161 L HA -0.091 4.251 4.340 0.002 0.000 0.211 161 L C 2.045 178.788 176.870 -0.212 0.000 1.107 161 L CA 0.938 55.402 54.840 -0.626 0.000 0.783 161 L CB -0.279 41.505 42.059 -0.459 0.000 0.919 161 L HN 0.302 nan 8.230 nan 0.000 0.442 162 H N -3.704 115.328 119.070 -0.064 0.000 2.893 162 H HA 0.151 4.709 4.556 0.002 0.000 0.270 162 H C 1.782 177.135 175.328 0.041 0.000 1.095 162 H CA -0.390 55.672 56.048 0.022 0.000 1.186 162 H CB 0.455 30.213 29.762 -0.007 0.000 1.562 162 H HN 0.125 nan 8.280 nan 0.000 0.536 163 L N 0.920 122.153 121.223 0.017 0.000 2.109 163 L HA 0.048 4.389 4.340 0.002 0.000 0.207 163 L C 0.846 177.779 176.870 0.106 0.000 1.086 163 L CA 1.401 56.295 54.840 0.090 0.000 0.760 163 L CB -0.322 41.730 42.059 -0.011 0.000 0.910 163 L HN 0.276 nan 8.230 nan 0.000 0.437 164 Q N -1.214 118.665 119.800 0.131 0.000 2.387 164 Q HA 0.328 4.670 4.340 0.002 0.000 0.273 164 Q C -2.018 174.107 176.000 0.209 0.000 1.089 164 Q CA -1.759 54.132 55.803 0.145 0.000 0.824 164 Q CB 2.183 31.006 28.738 0.141 0.000 1.367 164 Q HN -0.199 nan 8.270 nan 0.000 0.443 165 P HA 0.142 nan 4.420 nan 0.000 0.231 165 P C -0.679 176.470 177.300 -0.252 0.000 1.168 165 P CA 0.742 63.860 63.100 0.030 0.000 0.779 165 P CB 0.592 32.308 31.700 0.026 0.000 0.844 166 A N -2.245 120.303 122.820 -0.453 0.000 2.536 166 A HA 0.623 4.944 4.320 0.002 0.000 0.293 166 A C 0.530 177.854 177.584 -0.432 0.000 1.119 166 A CA 0.021 51.590 52.037 -0.780 0.000 0.654 166 A CB 0.562 19.397 19.000 -0.274 0.000 1.291 166 A HN 0.107 nan 8.150 nan 0.000 0.439 167 G N -0.904 107.784 108.800 -0.186 0.000 2.259 167 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 167 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 167 G C 0.172 175.211 174.900 0.232 0.000 1.001 167 G CA 0.556 45.706 45.100 0.084 0.000 0.627 167 G HN 0.760 nan 8.290 nan 0.000 0.501 168 K N 0.256 120.916 120.400 0.433 0.000 2.123 168 K HA 0.784 5.106 4.320 0.002 0.000 0.248 168 K C -0.160 176.531 176.600 0.152 0.000 0.969 168 K CA -0.791 55.645 56.287 0.248 0.000 0.882 168 K CB 1.636 34.213 32.500 0.128 0.000 1.080 168 K HN 0.285 nan 8.250 nan 0.000 0.441 169 I N 2.222 122.808 120.570 0.028 0.000 2.390 169 I HA 0.168 4.340 4.170 0.002 0.000 0.283 169 I C -0.827 175.279 176.117 -0.019 0.000 1.016 169 I CA -0.969 60.318 61.300 -0.021 0.000 1.151 169 I CB 0.784 38.707 38.000 -0.128 0.000 1.293 169 I HN 0.393 nan 8.210 nan 0.000 0.458 170 Y N 7.420 127.660 120.300 -0.099 0.000 2.326 170 Y HA 0.547 5.098 4.550 0.002 0.000 0.337 170 Y C -0.789 175.062 175.900 -0.082 0.000 1.023 170 Y CA -0.635 57.398 58.100 -0.112 0.000 1.143 170 Y CB 0.964 39.358 38.460 -0.110 0.000 1.183 170 Y HN 0.394 nan 8.280 nan 0.000 0.485 171 L N 7.116 127.902 121.223 -0.729 0.000 2.255 171 L HA 0.569 4.911 4.340 0.002 0.000 0.289 171 L C 0.014 176.457 176.870 -0.712 0.000 1.046 171 L CA -0.653 53.884 54.840 -0.506 0.000 0.816 171 L CB 0.657 42.525 42.059 -0.319 0.000 1.197 171 L HN 0.801 nan 8.230 nan 0.000 0.427 172 A N 3.579 126.172 122.820 -0.378 0.000 2.301 172 A HA 0.367 4.688 4.320 0.002 0.000 0.298 172 A C 0.219 177.766 177.584 -0.061 0.000 1.185 172 A CA -0.527 51.422 52.037 -0.146 0.000 0.830 172 A CB 0.263 19.331 19.000 0.113 0.000 1.112 172 A HN 0.743 nan 8.150 nan 0.000 0.508 173 E N 2.570 122.757 120.200 -0.021 0.000 2.122 173 E HA 0.134 4.486 4.350 0.002 0.000 0.288 173 E C 0.048 176.658 176.600 0.017 0.000 1.260 173 E CA -0.151 56.243 56.400 -0.009 0.000 1.344 173 E CB -0.144 29.548 29.700 -0.014 0.000 1.337 173 E HN 0.758 nan 8.360 nan 0.000 0.484 174 T N -1.070 113.501 114.554 0.028 0.000 2.874 174 T HA 0.395 4.746 4.350 0.002 0.000 0.281 174 T C -2.289 172.429 174.700 0.030 0.000 0.994 174 T CA -2.153 59.974 62.100 0.044 0.000 1.015 174 T CB 1.263 70.169 68.868 0.064 0.000 1.028 174 T HN -0.066 nan 8.240 nan 0.000 0.523 175 P HA 0.329 nan 4.420 nan 0.000 0.272 175 P C -1.403 175.811 177.300 -0.143 0.000 1.240 175 P CA -0.554 62.468 63.100 -0.130 0.000 0.791 175 P CB 0.442 32.028 31.700 -0.189 0.000 0.978 176 W N 1.563 122.531 121.300 -0.553 0.000 2.864 176 W HA 0.658 5.319 4.660 0.002 0.000 0.343 176 W C -1.956 174.123 176.519 -0.733 0.000 1.109 176 W CA -0.325 56.776 57.345 -0.406 0.000 1.192 176 W CB 1.165 30.497 29.460 -0.214 0.000 1.426 176 W HN 0.165 nan 8.180 nan 0.000 0.529 177 F N 3.082 122.566 119.950 -0.776 0.000 2.578 177 F HA 0.221 4.750 4.527 0.002 0.000 0.311 177 F C 0.164 175.186 175.800 -1.296 0.000 1.094 177 F CA -1.066 56.544 58.000 -0.652 0.000 0.923 177 F CB 1.694 40.480 39.000 -0.357 0.000 1.230 177 F HN 0.276 nan 8.300 nan 0.000 0.450 178 N N 3.279 121.660 118.700 -0.532 0.000 3.124 178 N HA 0.424 5.165 4.740 0.002 0.000 0.284 178 N C -1.429 173.912 175.510 -0.282 0.000 1.209 178 N CA 0.283 53.070 53.050 -0.438 0.000 1.149 178 N CB -0.278 38.232 38.487 0.038 0.000 1.434 178 N HN 0.511 nan 8.380 nan 0.000 0.529 179 I N 0.576 120.901 120.570 -0.407 0.000 2.607 179 I HA 0.353 4.524 4.170 0.002 0.000 0.290 179 I C -0.659 175.101 176.117 -0.595 0.000 1.129 179 I CA -0.725 60.325 61.300 -0.416 0.000 1.042 179 I CB 1.962 39.751 38.000 -0.351 0.000 1.242 179 I HN 0.310 nan 8.210 nan 0.000 0.421 180 S N 3.568 118.880 115.700 -0.647 0.000 2.607 180 S HA 0.716 5.188 4.470 0.002 0.000 0.273 180 S C 0.381 174.674 174.600 -0.511 0.000 1.148 180 S CA -0.109 57.764 58.200 -0.546 0.000 0.833 180 S CB 1.798 64.880 63.200 -0.197 0.000 1.130 180 S HN 0.694 nan 8.310 nan 0.000 0.470 181 A N 1.368 124.088 122.820 -0.167 0.000 1.902 181 A HA 0.071 4.392 4.320 0.002 0.000 0.217 181 A C 2.042 179.523 177.584 -0.171 0.000 1.181 181 A CA 2.312 54.295 52.037 -0.090 0.000 0.623 181 A CB -1.834 17.194 19.000 0.046 0.000 0.818 181 A HN 0.912 nan 8.150 nan 0.000 0.443 182 T N 0.491 114.973 114.554 -0.120 0.000 2.652 182 T HA -0.139 4.213 4.350 0.002 0.000 0.267 182 T C 1.810 176.437 174.700 -0.121 0.000 1.039 182 T CA 1.590 63.629 62.100 -0.102 0.000 1.153 182 T CB -0.457 68.376 68.868 -0.058 0.000 0.863 182 T HN 0.412 nan 8.240 nan 0.000 0.428 183 I N 0.469 120.958 120.570 -0.135 0.000 2.194 183 I HA -0.190 3.981 4.170 0.002 0.000 0.246 183 I C 2.283 178.313 176.117 -0.146 0.000 1.093 183 I CA 1.434 62.658 61.300 -0.127 0.000 1.355 183 I CB -0.372 37.541 38.000 -0.146 0.000 1.046 183 I HN 0.239 nan 8.210 nan 0.000 0.413 184 I N 0.125 120.571 120.570 -0.206 0.000 2.252 184 I HA -0.268 3.904 4.170 0.002 0.000 0.245 184 I C 2.728 178.727 176.117 -0.196 0.000 1.102 184 I CA 1.278 62.456 61.300 -0.202 0.000 1.385 184 I CB -0.341 37.511 38.000 -0.246 0.000 1.064 184 I HN 0.148 nan 8.210 nan 0.000 0.414 185 R N 0.648 120.991 120.500 -0.262 0.000 2.081 185 R HA -0.173 4.168 4.340 0.002 0.000 0.235 185 R C 2.117 178.373 176.300 -0.073 0.000 1.131 185 R CA 1.480 57.441 56.100 -0.231 0.000 0.960 185 R CB -0.362 29.790 30.300 -0.247 0.000 0.856 185 R HN 0.482 nan 8.270 nan 0.000 0.436 186 E N 0.092 120.250 120.200 -0.069 0.000 2.106 186 E HA -0.118 4.233 4.350 0.002 0.000 0.192 186 E C 2.150 178.734 176.600 -0.026 0.000 0.984 186 E CA 0.574 56.954 56.400 -0.033 0.000 0.806 186 E CB 0.029 29.709 29.700 -0.034 0.000 0.750 186 E HN 0.217 nan 8.360 nan 0.000 0.458 187 R N 0.384 120.858 120.500 -0.043 0.000 2.081 187 R HA -0.099 4.242 4.340 0.002 0.000 0.235 187 R C 2.255 178.548 176.300 -0.012 0.000 1.131 187 R CA 0.772 56.854 56.100 -0.031 0.000 0.960 187 R CB -0.465 29.808 30.300 -0.046 0.000 0.856 187 R HN 0.161 nan 8.270 nan 0.000 0.436 188 L N 1.655 122.875 121.223 -0.005 0.000 2.141 188 L HA -0.130 4.212 4.340 0.002 0.000 0.209 188 L C 2.411 179.304 176.870 0.037 0.000 1.094 188 L CA 1.588 56.447 54.840 0.031 0.000 0.763 188 L CB -0.922 41.187 42.059 0.084 0.000 0.908 188 L HN 0.146 nan 8.230 nan 0.000 0.437 189 Q N -0.597 119.223 119.800 0.034 0.000 2.226 189 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 189 Q C 0.850 176.860 176.000 0.017 0.000 0.975 189 Q CA 0.852 56.673 55.803 0.031 0.000 0.866 189 Q CB -0.257 28.496 28.738 0.026 0.000 0.915 189 Q HN 0.564 nan 8.270 nan 0.000 0.440 190 N N -0.523 118.183 118.700 0.010 0.000 2.273 190 N HA 0.115 4.857 4.740 0.002 0.000 0.231 190 N C 0.694 176.207 175.510 0.005 0.000 1.134 190 N CA 0.647 53.700 53.050 0.005 0.000 0.856 190 N CB 1.173 39.661 38.487 0.001 0.000 1.068 190 N HN 0.336 nan 8.380 nan 0.000 0.510 191 G N 1.147 109.951 108.800 0.008 0.000 2.205 191 G HA2 -0.336 3.625 3.960 0.002 0.000 0.269 191 G HA3 -0.336 3.625 3.960 0.002 0.000 0.269 191 G C 0.024 174.926 174.900 0.004 0.000 0.977 191 G CA 0.476 45.580 45.100 0.007 0.000 0.652 191 G HN 0.474 nan 8.290 nan 0.000 0.539 192 E N 1.110 121.310 120.200 0.001 0.000 2.392 192 E HA 0.419 4.771 4.350 0.002 0.000 0.264 192 E C 0.957 177.555 176.600 -0.003 0.000 1.024 192 E CA 0.325 56.724 56.400 -0.002 0.000 0.903 192 E CB 0.746 30.442 29.700 -0.006 0.000 0.963 192 E HN 0.511 nan 8.360 nan 0.000 0.432 193 S N 1.511 117.210 115.700 -0.002 0.000 2.564 193 S HA 0.056 4.527 4.470 0.002 0.000 0.278 193 S C 0.277 174.872 174.600 -0.009 0.000 1.333 193 S CA -0.804 57.396 58.200 -0.001 0.000 1.048 193 S CB 0.795 63.996 63.200 0.002 0.000 0.900 193 S HN 0.637 nan 8.310 nan 0.000 0.505 194 C N 2.541 121.834 119.300 -0.012 0.000 2.760 194 C HA 0.388 4.849 4.460 0.002 0.000 0.293 194 C C 0.867 175.843 174.990 -0.024 0.000 1.383 194 C CA -0.489 58.512 59.018 -0.029 0.000 1.771 194 C CB -2.162 25.552 27.740 -0.042 0.000 2.353 194 C HN 1.021 nan 8.230 nan 0.000 0.578 195 E N 1.538 121.735 120.200 -0.005 0.000 2.452 195 E HA -0.048 4.304 4.350 0.002 0.000 0.261 195 E C 0.203 176.820 176.600 0.027 0.000 0.987 195 E CA 0.867 57.273 56.400 0.010 0.000 0.926 195 E CB 0.234 29.944 29.700 0.017 0.000 0.934 195 E HN 0.402 nan 8.360 nan 0.000 0.452 196 D N 2.123 122.562 120.400 0.065 0.000 2.946 196 D HA -0.220 4.421 4.640 0.002 0.000 0.202 196 D C 0.851 177.259 176.300 0.179 0.000 1.068 196 D CA 1.223 55.313 54.000 0.150 0.000 1.011 196 D CB -0.919 39.933 40.800 0.087 0.000 1.105 196 D HN 0.513 nan 8.370 nan 0.000 0.425 197 L N -0.241 120.997 121.223 0.025 0.000 2.416 197 L HA 0.217 4.558 4.340 0.002 0.000 0.216 197 L C 1.342 178.061 176.870 -0.252 0.000 1.098 197 L CA 0.563 55.379 54.840 -0.040 0.000 0.840 197 L CB 0.039 42.037 42.059 -0.102 0.000 0.981 197 L HN 0.164 nan 8.230 nan 0.000 0.462 198 L N -5.121 115.809 121.223 -0.488 0.000 2.765 198 L HA 0.642 4.983 4.340 0.002 0.000 0.263 198 L C -2.914 173.468 176.870 -0.814 0.000 1.068 198 L CA -2.046 52.230 54.840 -0.940 0.000 0.903 198 L CB 1.066 42.902 42.059 -0.372 0.000 1.512 198 L HN -0.344 nan 8.230 nan 0.000 0.404 199 P HA 0.065 nan 4.420 nan 0.000 0.265 199 P C -0.083 177.166 177.300 -0.085 0.000 1.187 199 P CA 0.202 63.181 63.100 -0.202 0.000 0.766 199 P CB 0.701 32.336 31.700 -0.109 0.000 0.820 200 E N 4.431 124.630 120.200 -0.002 0.000 2.153 200 E HA -0.137 4.215 4.350 0.002 0.000 0.194 200 E C -0.796 175.816 176.600 0.020 0.000 0.988 200 E CA 1.863 58.270 56.400 0.013 0.000 0.811 200 E CB -1.565 28.154 29.700 0.032 0.000 0.746 200 E HN 0.472 nan 8.360 nan 0.000 0.466 201 P HA -0.109 nan 4.420 nan 0.000 0.219 201 P C 1.139 178.470 177.300 0.052 0.000 1.150 201 P CA 0.843 63.959 63.100 0.027 0.000 0.814 201 P CB 0.167 31.866 31.700 -0.002 0.000 0.787 202 V N -0.603 119.323 119.914 0.021 0.000 2.379 202 V HA -0.177 3.944 4.120 0.002 0.000 0.245 202 V C 2.317 178.487 176.094 0.125 0.000 1.044 202 V CA 1.285 63.625 62.300 0.067 0.000 1.036 202 V CB -1.141 30.683 31.823 -0.000 0.000 0.664 202 V HN 0.049 nan 8.190 nan 0.000 0.453 203 L N 0.107 121.366 121.223 0.061 0.000 2.046 203 L HA -0.148 4.194 4.340 0.002 0.000 0.208 203 L C 2.485 179.400 176.870 0.075 0.000 1.077 203 L CA 2.354 57.231 54.840 0.062 0.000 0.747 203 L CB -0.972 41.099 42.059 0.021 0.000 0.896 203 L HN 0.338 nan 8.230 nan 0.000 0.432 204 T N -1.601 113.001 114.554 0.079 0.000 2.684 204 T HA -0.276 4.076 4.350 0.002 0.000 0.267 204 T C 1.681 176.443 174.700 0.104 0.000 1.036 204 T CA 1.959 64.105 62.100 0.076 0.000 1.148 204 T CB -0.566 68.349 68.868 0.078 0.000 0.863 204 T HN 0.492 nan 8.240 nan 0.000 0.436 205 Y N 1.354 121.673 120.300 0.031 0.000 2.224 205 Y HA -0.063 4.489 4.550 0.003 0.000 0.289 205 Y C 2.025 177.934 175.900 0.016 0.000 1.146 205 Y CA 0.783 58.907 58.100 0.040 0.000 1.182 205 Y CB -0.487 38.029 38.460 0.094 0.000 0.983 205 Y HN 0.177 nan 8.280 nan 0.000 0.524 206 I N 0.389 120.981 120.570 0.037 0.000 2.208 206 I HA -0.381 3.790 4.170 0.002 0.000 0.245 206 I C 1.965 177.999 176.117 -0.139 0.000 1.097 206 I CA 1.523 62.783 61.300 -0.066 0.000 1.363 206 I CB -0.431 37.642 38.000 0.121 0.000 1.051 206 I HN 0.340 nan 8.210 nan 0.000 0.413 207 N N 0.313 118.973 118.700 -0.066 0.000 2.142 207 N HA -0.160 4.582 4.740 0.002 0.000 0.186 207 N C 1.790 177.233 175.510 -0.111 0.000 1.023 207 N CA 1.003 54.013 53.050 -0.066 0.000 0.852 207 N CB -0.293 38.181 38.487 -0.022 0.000 0.998 207 N HN 0.366 nan 8.380 nan 0.000 0.424 208 Q N 0.695 120.415 119.800 -0.133 0.000 2.291 208 Q HA -0.041 4.301 4.340 0.002 0.000 0.206 208 Q C 1.365 177.226 176.000 -0.231 0.000 0.976 208 Q CA 0.929 56.643 55.803 -0.148 0.000 0.875 208 Q CB -0.027 28.643 28.738 -0.113 0.000 0.927 208 Q HN 0.471 nan 8.270 nan 0.000 0.450 209 Q N -1.187 118.402 119.800 -0.351 0.000 2.384 209 Q HA 0.133 4.474 4.340 0.002 0.000 0.207 209 Q C 0.846 176.693 176.000 -0.254 0.000 0.904 209 Q CA 0.712 56.291 55.803 -0.375 0.000 0.933 209 Q CB 0.812 29.190 28.738 -0.600 0.000 1.077 209 Q HN 0.504 nan 8.270 nan 0.000 0.522 210 G N 1.572 110.249 108.800 -0.204 0.000 2.160 210 G HA2 -0.271 3.691 3.960 0.002 0.000 0.251 210 G HA3 -0.271 3.691 3.960 0.002 0.000 0.251 210 G C 0.027 174.814 174.900 -0.189 0.000 1.008 210 G CA 0.119 45.128 45.100 -0.152 0.000 0.724 210 G HN 0.256 nan 8.290 nan 0.000 0.514 211 L N -0.798 120.252 121.223 -0.289 0.000 2.417 211 L HA 0.443 4.784 4.340 0.002 0.000 0.268 211 L C 1.424 178.069 176.870 -0.375 0.000 1.158 211 L CA -0.414 54.123 54.840 -0.506 0.000 0.819 211 L CB 0.289 41.835 42.059 -0.855 0.000 1.112 211 L HN 0.430 nan 8.230 nan 0.000 0.458 212 Y N 0.386 120.675 120.300 -0.018 0.000 3.689 212 Y HA -0.245 4.306 4.550 0.002 0.000 0.221 212 Y C 0.597 176.488 175.900 -0.016 0.000 1.247 212 Y CA -0.321 57.772 58.100 -0.012 0.000 1.671 212 Y CB -1.327 37.129 38.460 -0.006 0.000 1.521 212 Y HN 0.572 nan 8.280 nan 0.000 0.632 213 R N 0.000 120.537 120.500 0.062 0.000 2.786 213 R HA 0.000 4.341 4.340 0.002 0.000 0.208 213 R CA 0.000 56.121 56.100 0.035 0.000 0.921 213 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535