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 2vfx_1_D DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AXXXXAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDK DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 1.093 120.694 119.600 0.002 0.000 2.253 1 M HA 0.753 5.233 4.480 0.000 0.000 0.314 1 M C -0.412 175.889 176.300 0.002 0.000 1.019 1 M CA -0.834 54.467 55.300 0.002 0.000 0.932 1 M CB 1.829 34.430 32.600 0.002 0.000 1.606 1 M HN 0.969 nan 8.290 nan 0.000 0.430 2 A N 6.639 129.460 122.820 0.002 0.000 2.347 2 A HA 0.616 4.936 4.320 0.000 0.000 0.287 2 A C -0.938 176.648 177.584 0.003 0.000 1.199 2 A CA -0.455 51.583 52.037 0.002 0.000 0.851 2 A CB -0.018 18.984 19.000 0.002 0.000 1.118 2 A HN 0.935 nan 8.150 nan 0.000 0.525 3 L N 1.881 123.106 121.223 0.003 0.000 2.330 3 L HA 0.651 4.991 4.340 0.000 0.000 0.271 3 L C 0.100 176.972 176.870 0.003 0.000 1.013 3 L CA -0.546 54.295 54.840 0.003 0.000 0.816 3 L CB 1.849 43.910 42.059 0.003 0.000 1.287 3 L HN 0.854 nan 8.230 nan 0.000 0.435 4 Q N 1.864 121.667 119.800 0.004 0.000 2.315 4 Q HA 0.384 4.724 4.340 0.000 0.000 0.273 4 Q C -1.650 174.352 176.000 0.004 0.000 1.053 4 Q CA -0.905 54.900 55.803 0.004 0.000 0.817 4 Q CB 2.825 31.565 28.738 0.004 0.000 1.326 4 Q HN 0.501 nan 8.270 nan 0.000 0.423 5 L N 2.924 124.150 121.223 0.004 0.000 2.361 5 L HA 0.312 4.652 4.340 0.000 0.000 0.278 5 L C -0.682 176.191 176.870 0.005 0.000 1.113 5 L CA 0.637 55.479 54.840 0.004 0.000 0.849 5 L CB 1.121 43.182 42.059 0.003 0.000 1.155 5 L HN 0.620 nan 8.230 nan 0.000 0.452 6 S N 5.770 121.473 115.700 0.006 0.000 2.575 6 S HA 0.113 4.583 4.470 0.000 0.000 0.295 6 S C 0.346 174.950 174.600 0.007 0.000 1.267 6 S CA 0.071 58.275 58.200 0.007 0.000 1.074 6 S CB -0.154 63.051 63.200 0.008 0.000 0.829 6 S HN 0.613 nan 8.310 nan 0.000 0.497 7 R N 2.649 123.153 120.500 0.008 0.000 2.721 7 R HA 0.088 4.428 4.340 0.000 0.000 0.272 7 R C -0.550 175.757 176.300 0.011 0.000 1.721 7 R CA -0.423 55.682 56.100 0.009 0.000 1.325 7 R CB 0.422 30.726 30.300 0.007 0.000 1.271 7 R HN 0.817 nan 8.270 nan 0.000 0.556 8 E N 3.824 124.032 120.200 0.013 0.000 2.498 8 E HA -0.047 4.304 4.350 0.000 0.000 0.252 8 E C -0.683 175.928 176.600 0.018 0.000 1.025 8 E CA 0.224 56.634 56.400 0.016 0.000 0.938 8 E CB 0.893 30.604 29.700 0.019 0.000 0.947 8 E HN 0.499 nan 8.360 nan 0.000 0.478 9 Q N 2.407 122.218 119.800 0.018 0.000 2.547 9 Q HA 0.506 4.846 4.340 0.000 0.000 0.181 9 Q C 0.584 176.599 176.000 0.024 0.000 1.005 9 Q CA -0.475 55.340 55.803 0.019 0.000 1.005 9 Q CB 0.868 29.616 28.738 0.016 0.000 1.574 9 Q HN 0.829 nan 8.270 nan 0.000 0.499 10 G N 0.300 109.115 108.800 0.026 0.000 2.894 10 G HA2 -0.202 3.758 3.960 0.000 0.000 0.247 10 G HA3 -0.202 3.758 3.960 0.000 0.000 0.247 10 G C -0.747 174.177 174.900 0.040 0.000 1.442 10 G CA -0.543 44.575 45.100 0.030 0.000 0.897 10 G HN 0.344 nan 8.290 nan 0.000 0.550 11 I N 1.172 121.768 120.570 0.044 0.000 2.474 11 I HA 0.574 4.744 4.170 0.000 0.000 0.294 11 I C 1.012 177.166 176.117 0.061 0.000 1.005 11 I CA -0.041 61.295 61.300 0.059 0.000 1.113 11 I CB 0.919 38.961 38.000 0.069 0.000 1.289 11 I HN 1.029 nan 8.210 nan 0.000 0.436 12 T N 0.997 115.598 114.554 0.078 0.000 2.948 12 T HA 0.660 5.010 4.350 0.000 0.000 0.285 12 T C 1.155 175.934 174.700 0.131 0.000 1.019 12 T CA -0.140 62.015 62.100 0.091 0.000 1.013 12 T CB 2.026 70.949 68.868 0.091 0.000 1.117 12 T HN 0.591 nan 8.240 nan 0.000 0.533 13 A N 0.878 123.794 122.820 0.161 0.000 1.908 13 A HA -0.076 4.244 4.320 0.000 0.000 0.218 13 A C 2.516 180.320 177.584 0.368 0.000 1.181 13 A CA 1.056 53.229 52.037 0.227 0.000 0.627 13 A CB -0.740 18.370 19.000 0.184 0.000 0.818 13 A HN 0.789 nan 8.150 nan 0.000 0.445 14 R N -0.910 119.787 120.500 0.328 0.000 2.081 14 R HA -0.118 4.222 4.340 0.000 0.000 0.235 14 R C 2.435 178.822 176.300 0.144 0.000 1.131 14 R CA 1.341 57.543 56.100 0.169 0.000 0.960 14 R CB -1.071 29.222 30.300 -0.012 0.000 0.856 14 R HN 0.553 nan 8.270 nan 0.000 0.436 15 G N -0.045 108.836 108.800 0.135 0.000 2.421 15 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 15 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 15 G C 1.524 176.521 174.900 0.162 0.000 1.171 15 G CA 1.006 46.178 45.100 0.120 0.000 0.775 15 G HN 0.363 nan 8.290 nan 0.000 0.543 16 S N 0.743 116.570 115.700 0.211 0.000 2.368 16 S HA 0.014 4.484 4.470 0.000 0.000 0.225 16 S C 2.749 177.527 174.600 0.297 0.000 1.030 16 S CA 1.670 60.043 58.200 0.289 0.000 0.999 16 S CB -0.507 62.910 63.200 0.362 0.000 0.844 16 S HN 0.565 nan 8.310 nan 0.000 0.459 17 A N 1.108 124.104 122.820 0.294 0.000 1.908 17 A HA -0.143 4.177 4.320 0.000 0.000 0.218 17 A C 1.991 179.669 177.584 0.157 0.000 1.181 17 A CA 2.184 54.338 52.037 0.196 0.000 0.627 17 A CB -1.005 18.148 19.000 0.256 0.000 0.818 17 A HN 0.716 nan 8.150 nan 0.000 0.445 18 E N 0.297 120.585 120.200 0.147 0.000 2.051 18 E HA -0.147 4.203 4.350 0.000 0.000 0.192 18 E C 1.688 178.382 176.600 0.156 0.000 0.991 18 E CA 1.581 58.056 56.400 0.124 0.000 0.799 18 E CB -0.451 29.303 29.700 0.091 0.000 0.748 18 E HN 0.617 nan 8.360 nan 0.000 0.449 19 I N -0.065 120.608 120.570 0.172 0.000 2.179 19 I HA -0.262 3.908 4.170 0.000 0.000 0.242 19 I C 2.287 178.548 176.117 0.240 0.000 1.088 19 I CA 1.060 62.477 61.300 0.194 0.000 1.357 19 I CB -0.249 37.861 38.000 0.183 0.000 1.051 19 I HN 0.079 nan 8.210 nan 0.000 0.409 20 V N 0.915 120.978 119.914 0.248 0.000 2.358 20 V HA -0.273 3.847 4.120 0.000 0.000 0.246 20 V C 2.687 178.978 176.094 0.330 0.000 1.047 20 V CA 1.941 64.407 62.300 0.276 0.000 1.035 20 V CB -1.056 30.867 31.823 0.166 0.000 0.658 20 V HN 0.497 nan 8.190 nan 0.000 0.452 21 A N -0.428 122.581 122.820 0.314 0.000 1.933 21 A HA -0.280 4.040 4.320 0.000 0.000 0.218 21 A C 2.294 180.042 177.584 0.273 0.000 1.175 21 A CA 2.035 54.275 52.037 0.338 0.000 0.628 21 A CB -0.497 18.622 19.000 0.199 0.000 0.814 21 A HN 0.636 nan 8.150 nan 0.000 0.444 22 E N -1.125 119.221 120.200 0.243 0.000 2.072 22 E HA -0.197 4.153 4.350 0.000 0.000 0.191 22 E C 1.777 178.596 176.600 0.365 0.000 0.985 22 E CA 1.274 57.832 56.400 0.263 0.000 0.801 22 E CB -0.276 29.594 29.700 0.283 0.000 0.750 22 E HN 0.660 nan 8.360 nan 0.000 0.452 23 F N 0.308 120.361 119.950 0.171 0.000 2.095 23 F HA -0.227 4.300 4.527 0.000 0.000 0.298 23 F C 1.733 177.516 175.800 -0.029 0.000 1.104 23 F CA 1.656 59.668 58.000 0.020 0.000 1.232 23 F CB -0.430 38.407 39.000 -0.273 0.000 0.987 23 F HN 0.002 nan 8.300 nan 0.000 0.475 24 F N -0.041 119.809 119.950 -0.167 0.000 2.171 24 F HA -0.215 4.312 4.527 0.000 0.000 0.300 24 F C 2.963 178.582 175.800 -0.301 0.000 1.090 24 F CA 1.362 59.134 58.000 -0.379 0.000 1.293 24 F CB -0.997 37.938 39.000 -0.108 0.000 1.013 24 F HN 0.090 nan 8.300 nan 0.000 0.486 25 S N 0.020 115.717 115.700 -0.005 0.000 2.359 25 S HA -0.218 4.252 4.470 0.000 0.000 0.224 25 S C 1.941 176.374 174.600 -0.277 0.000 1.035 25 S CA 1.623 59.727 58.200 -0.160 0.000 1.018 25 S CB -0.516 62.540 63.200 -0.240 0.000 0.876 25 S HN 0.257 nan 8.310 nan 0.000 0.448 26 F N 1.493 121.373 119.950 -0.117 0.000 2.163 26 F HA 0.159 4.686 4.527 0.000 0.000 0.297 26 F C 2.645 178.322 175.800 -0.206 0.000 1.094 26 F CA 0.878 58.814 58.000 -0.107 0.000 1.290 26 F CB -1.113 37.903 39.000 0.027 0.000 1.017 26 F HN 0.338 nan 8.300 nan 0.000 0.483 27 G N 0.321 108.958 108.800 -0.272 0.000 2.418 27 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 27 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 27 G C 1.765 176.525 174.900 -0.235 0.000 1.158 27 G CA 1.058 45.927 45.100 -0.385 0.000 0.771 27 G HN 0.333 nan 8.290 nan 0.000 0.545 28 I N 0.733 121.180 120.570 -0.204 0.000 2.179 28 I HA -0.177 3.993 4.170 0.000 0.000 0.242 28 I C 2.643 178.670 176.117 -0.149 0.000 1.088 28 I CA 0.775 61.987 61.300 -0.147 0.000 1.357 28 I CB -0.253 37.691 38.000 -0.093 0.000 1.051 28 I HN 0.095 nan 8.210 nan 0.000 0.409 29 N N 0.245 118.878 118.700 -0.112 0.000 2.061 29 N HA -0.218 4.522 4.740 0.000 0.000 0.193 29 N C 2.063 177.563 175.510 -0.017 0.000 1.030 29 N CA 1.897 54.939 53.050 -0.014 0.000 0.856 29 N CB -0.238 38.243 38.487 -0.010 0.000 1.023 29 N HN 0.266 nan 8.380 nan 0.000 0.424 30 S N 0.937 116.597 115.700 -0.066 0.000 2.359 30 S HA -0.043 4.427 4.470 0.000 0.000 0.224 30 S C 2.138 176.651 174.600 -0.145 0.000 1.035 30 S CA 0.740 58.889 58.200 -0.085 0.000 1.018 30 S CB -0.213 62.951 63.200 -0.061 0.000 0.876 30 S HN 0.223 nan 8.310 nan 0.000 0.448 31 I N 1.401 121.816 120.570 -0.258 0.000 2.163 31 I HA -0.198 3.972 4.170 0.000 0.000 0.243 31 I C 2.239 178.212 176.117 -0.238 0.000 1.085 31 I CA 1.172 62.217 61.300 -0.425 0.000 1.347 31 I CB -0.356 37.251 38.000 -0.655 0.000 1.044 31 I HN 0.325 nan 8.210 nan 0.000 0.408 32 L N -0.660 120.474 121.223 -0.149 0.000 2.042 32 L HA -0.266 4.074 4.340 0.000 0.000 0.210 32 L C 2.672 179.559 176.870 0.028 0.000 1.076 32 L CA 1.669 56.501 54.840 -0.014 0.000 0.749 32 L CB -0.835 41.242 42.059 0.029 0.000 0.893 32 L HN 0.311 nan 8.230 nan 0.000 0.432 33 Y N 0.562 120.657 120.300 -0.342 0.000 2.133 33 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 33 Y C 2.825 178.532 175.900 -0.320 0.000 1.134 33 Y CA 1.370 59.046 58.100 -0.706 0.000 1.133 33 Y CB -0.029 37.715 38.460 -1.193 0.000 0.987 33 Y HN 0.095 nan 8.280 nan 0.000 0.502 34 Q N 0.246 119.857 119.800 -0.315 0.000 2.226 34 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 34 Q C 1.486 177.366 176.000 -0.200 0.000 0.975 34 Q CA 1.109 56.744 55.803 -0.279 0.000 0.866 34 Q CB -0.113 28.567 28.738 -0.096 0.000 0.915 34 Q HN 0.429 nan 8.270 nan 0.000 0.440 35 R N -0.592 119.830 120.500 -0.130 0.000 2.359 35 R HA 0.180 4.521 4.340 0.000 0.000 0.231 35 R C 0.854 177.132 176.300 -0.036 0.000 0.913 35 R CA 0.302 56.386 56.100 -0.027 0.000 1.075 35 R CB -0.388 29.951 30.300 0.066 0.000 1.087 35 R HN 0.302 nan 8.270 nan 0.000 0.515 36 G N 1.944 110.676 108.800 -0.113 0.000 2.283 36 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 36 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 36 G C 0.856 175.775 174.900 0.032 0.000 1.029 36 G CA 0.364 45.425 45.100 -0.066 0.000 0.840 36 G HN 0.260 nan 8.290 nan 0.000 0.505 37 I N -1.671 118.955 120.570 0.094 0.000 2.394 37 I HA 0.051 4.221 4.170 0.000 0.000 0.251 37 I C 1.047 177.177 176.117 0.022 0.000 1.136 37 I CA 0.968 62.334 61.300 0.109 0.000 1.425 37 I CB -0.844 37.283 38.000 0.212 0.000 1.079 37 I HN 0.305 nan 8.210 nan 0.000 0.425 38 Y N 0.028 120.433 120.300 0.175 0.000 2.499 38 Y HA 0.445 4.995 4.550 0.000 0.000 0.347 38 Y C -2.141 173.922 175.900 0.272 0.000 0.987 38 Y CA -2.733 55.480 58.100 0.190 0.000 1.044 38 Y CB 1.171 39.708 38.460 0.128 0.000 1.245 38 Y HN -0.163 nan 8.280 nan 0.000 0.461 39 P HA -0.006 nan 4.420 nan 0.000 0.267 39 P C 0.566 178.114 177.300 0.413 0.000 1.200 39 P CA 0.287 63.535 63.100 0.245 0.000 0.772 39 P CB 0.831 32.619 31.700 0.147 0.000 0.855 40 S N 1.506 117.413 115.700 0.343 0.000 2.400 40 S HA -0.239 4.231 4.470 0.000 0.000 0.232 40 S C 1.263 176.111 174.600 0.413 0.000 1.025 40 S CA 1.426 59.914 58.200 0.480 0.000 0.993 40 S CB -0.997 62.407 63.200 0.339 0.000 0.808 40 S HN 0.447 nan 8.310 nan 0.000 0.478 41 E N 1.807 122.154 120.200 0.245 0.000 2.333 41 E HA -0.054 4.296 4.350 0.000 0.000 0.198 41 E C 1.970 178.637 176.600 0.112 0.000 1.007 41 E CA 1.348 57.838 56.400 0.150 0.000 0.845 41 E CB -0.740 29.016 29.700 0.095 0.000 0.766 41 E HN 0.909 nan 8.360 nan 0.000 0.507 42 T N -1.908 112.713 114.554 0.112 0.000 3.188 42 T HA 0.176 4.527 4.350 0.000 0.000 0.250 42 T C -0.018 174.484 174.700 -0.331 0.000 1.077 42 T CA -0.277 61.764 62.100 -0.098 0.000 0.967 42 T CB -0.357 68.428 68.868 -0.139 0.000 1.006 42 T HN -0.107 nan 8.240 nan 0.000 0.552 43 F N 0.684 120.644 119.950 0.018 0.000 2.522 43 F HA 0.672 5.199 4.527 0.000 0.000 0.324 43 F C 0.421 176.185 175.800 -0.060 0.000 1.077 43 F CA -0.945 57.032 58.000 -0.039 0.000 0.944 43 F CB 2.404 41.371 39.000 -0.055 0.000 1.175 43 F HN -0.092 nan 8.300 nan 0.000 0.468 44 T N 1.595 116.211 114.554 0.103 0.000 2.907 44 T HA 0.515 4.865 4.350 0.000 0.000 0.292 44 T C -0.686 174.024 174.700 0.015 0.000 1.043 44 T CA -0.795 61.325 62.100 0.034 0.000 1.003 44 T CB 0.941 69.810 68.868 0.002 0.000 1.084 44 T HN 0.552 nan 8.240 nan 0.000 0.483 45 R N 2.043 122.538 120.500 -0.008 0.000 2.298 45 R HA 0.651 4.991 4.340 0.000 0.000 0.310 45 R C -0.908 175.389 176.300 -0.006 0.000 1.068 45 R CA -0.540 55.546 56.100 -0.022 0.000 0.957 45 R CB 1.108 31.387 30.300 -0.035 0.000 1.003 45 R HN 0.308 nan 8.270 nan 0.000 0.454 46 V N 2.776 122.693 119.914 0.006 0.000 2.962 46 V HA 0.198 4.319 4.120 0.000 0.000 0.313 46 V C -0.713 175.366 176.094 -0.025 0.000 1.099 46 V CA -1.038 61.272 62.300 0.017 0.000 0.971 46 V CB 2.433 34.307 31.823 0.087 0.000 1.028 46 V HN 0.613 nan 8.190 nan 0.000 0.430 47 Q N 2.855 122.621 119.800 -0.058 0.000 2.278 47 Q HA 0.670 5.010 4.340 0.000 0.000 0.257 47 Q C -0.683 175.182 176.000 -0.226 0.000 0.928 47 Q CA -0.498 55.237 55.803 -0.114 0.000 0.932 47 Q CB 1.643 30.329 28.738 -0.087 0.000 1.221 47 Q HN 0.567 nan 8.270 nan 0.000 0.434 48 K N 1.556 121.752 120.400 -0.341 0.000 2.569 48 K HA 0.261 4.581 4.320 0.000 0.000 0.259 48 K C -1.488 174.802 176.600 -0.517 0.000 0.932 48 K CA -0.437 55.445 56.287 -0.674 0.000 0.833 48 K CB 0.548 32.261 32.500 -1.311 0.000 1.340 48 K HN 0.432 nan 8.250 nan 0.000 0.429 49 Y N 1.507 121.657 120.300 -0.250 0.000 4.079 49 Y HA -0.236 4.314 4.550 0.000 0.000 0.223 49 Y C 1.076 176.897 175.900 -0.131 0.000 1.155 49 Y CA 1.546 59.535 58.100 -0.185 0.000 1.805 49 Y CB -2.079 36.257 38.460 -0.208 0.000 1.571 49 Y HN 1.116 nan 8.280 nan 0.000 0.654 50 G N -1.059 107.721 108.800 -0.034 0.000 2.148 50 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 50 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 50 G C -0.077 174.808 174.900 -0.024 0.000 0.981 50 G CA 0.326 45.410 45.100 -0.026 0.000 0.670 50 G HN 0.551 nan 8.290 nan 0.000 0.528 51 L N -0.585 120.615 121.223 -0.037 0.000 2.301 51 L HA 0.697 5.037 4.340 0.000 0.000 0.264 51 L C 0.189 177.023 176.870 -0.059 0.000 1.016 51 L CA -1.062 53.759 54.840 -0.031 0.000 0.821 51 L CB 2.176 44.233 42.059 -0.002 0.000 1.346 51 L HN 0.009 nan 8.230 nan 0.000 0.429 52 T N 3.022 117.549 114.554 -0.044 0.000 2.762 52 T HA 0.566 4.917 4.350 0.000 0.000 0.303 52 T C -0.221 174.448 174.700 -0.051 0.000 0.977 52 T CA -0.259 61.812 62.100 -0.049 0.000 0.961 52 T CB 0.073 68.916 68.868 -0.042 0.000 0.944 52 T HN 0.211 nan 8.240 nan 0.000 0.481 53 L N 3.374 124.571 121.223 -0.044 0.000 2.322 53 L HA 0.626 4.966 4.340 0.000 0.000 0.269 53 L C -0.359 176.497 176.870 -0.024 0.000 1.012 53 L CA -1.227 53.602 54.840 -0.019 0.000 0.815 53 L CB 1.693 43.781 42.059 0.050 0.000 1.295 53 L HN 0.354 nan 8.230 nan 0.000 0.438 54 L N 2.839 124.006 121.223 -0.093 0.000 2.282 54 L HA 0.579 4.919 4.340 0.000 0.000 0.288 54 L C -0.420 176.496 176.870 0.078 0.000 1.033 54 L CA -0.737 54.028 54.840 -0.124 0.000 0.807 54 L CB 1.747 43.470 42.059 -0.560 0.000 1.209 54 L HN 0.375 nan 8.230 nan 0.000 0.423 55 V N -0.323 119.694 119.914 0.171 0.000 2.823 55 V HA 0.524 4.644 4.120 0.000 0.000 0.312 55 V C -0.021 176.114 176.094 0.069 0.000 1.072 55 V CA -0.673 61.706 62.300 0.131 0.000 0.937 55 V CB 1.709 33.517 31.823 -0.024 0.000 1.013 55 V HN 0.696 nan 8.190 nan 0.000 0.430 56 T N 1.926 116.378 114.554 -0.169 0.000 2.903 56 T HA 0.313 4.663 4.350 0.000 0.000 0.314 56 T C 1.136 175.643 174.700 -0.323 0.000 1.078 56 T CA 0.822 62.603 62.100 -0.531 0.000 1.114 56 T CB 0.736 69.209 68.868 -0.658 0.000 0.987 56 T HN 1.415 nan 8.240 nan 0.000 0.548 57 T N 0.397 114.751 114.554 -0.332 0.000 3.040 57 T HA 0.223 4.573 4.350 0.000 0.000 0.266 57 T C 0.417 175.007 174.700 -0.183 0.000 1.005 57 T CA -0.416 61.567 62.100 -0.195 0.000 0.906 57 T CB 0.087 68.877 68.868 -0.130 0.000 1.082 57 T HN 0.641 nan 8.240 nan 0.000 0.531 58 D N 2.078 122.324 120.400 -0.256 0.000 2.358 58 D HA 0.036 4.676 4.640 0.000 0.000 0.258 58 D C 0.999 177.215 176.300 -0.140 0.000 1.223 58 D CA -0.412 53.478 54.000 -0.183 0.000 0.886 58 D CB 0.807 41.471 40.800 -0.228 0.000 1.120 58 D HN -0.077 nan 8.370 nan 0.000 0.482 59 L N 4.556 125.728 121.223 -0.083 0.000 1.997 59 L HA -0.212 4.128 4.340 0.000 0.000 0.216 59 L C 2.296 179.138 176.870 -0.046 0.000 1.074 59 L CA 1.710 56.514 54.840 -0.060 0.000 0.763 59 L CB -1.296 40.740 42.059 -0.039 0.000 0.890 59 L HN 0.638 nan 8.230 nan 0.000 0.434 60 E N -0.804 119.379 120.200 -0.028 0.000 2.077 60 E HA -0.250 4.100 4.350 0.000 0.000 0.193 60 E C 2.225 178.831 176.600 0.011 0.000 0.989 60 E CA 0.966 57.365 56.400 -0.000 0.000 0.800 60 E CB -0.067 29.642 29.700 0.015 0.000 0.746 60 E HN 0.244 nan 8.360 nan 0.000 0.452 61 L N 0.805 121.998 121.223 -0.050 0.000 2.093 61 L HA -0.088 4.252 4.340 0.000 0.000 0.208 61 L C 1.959 178.796 176.870 -0.055 0.000 1.085 61 L CA 1.287 56.079 54.840 -0.081 0.000 0.755 61 L CB -0.212 41.620 42.059 -0.378 0.000 0.904 61 L HN 0.201 nan 8.230 nan 0.000 0.435 62 I N -0.465 120.045 120.570 -0.101 0.000 2.179 62 I HA -0.342 3.828 4.170 0.000 0.000 0.242 62 I C 2.556 178.644 176.117 -0.049 0.000 1.088 62 I CA 1.651 62.893 61.300 -0.097 0.000 1.357 62 I CB -0.353 37.584 38.000 -0.106 0.000 1.051 62 I HN 0.299 nan 8.210 nan 0.000 0.409 63 K N 0.328 120.717 120.400 -0.018 0.000 2.026 63 K HA -0.268 4.052 4.320 0.000 0.000 0.208 63 K C 2.394 179.004 176.600 0.017 0.000 1.048 63 K CA 1.684 57.969 56.287 -0.004 0.000 0.929 63 K CB -0.327 32.178 32.500 0.008 0.000 0.713 63 K HN 0.180 nan 8.250 nan 0.000 0.439 64 Y N 1.574 121.838 120.300 -0.061 0.000 2.089 64 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 64 Y C 1.850 177.721 175.900 -0.048 0.000 1.139 64 Y CA 1.816 59.883 58.100 -0.055 0.000 1.123 64 Y CB -0.320 38.132 38.460 -0.013 0.000 0.980 64 Y HN 0.006 nan 8.280 nan 0.000 0.493 65 L N 0.423 121.664 121.223 0.029 0.000 2.042 65 L HA -0.286 4.054 4.340 0.000 0.000 0.210 65 L C 2.550 179.352 176.870 -0.113 0.000 1.076 65 L CA 1.793 56.596 54.840 -0.062 0.000 0.749 65 L CB -0.822 41.210 42.059 -0.046 0.000 0.893 65 L HN 0.437 nan 8.230 nan 0.000 0.432 66 N N 0.355 118.996 118.700 -0.098 0.000 2.120 66 N HA -0.212 4.528 4.740 0.000 0.000 0.188 66 N C 1.579 177.035 175.510 -0.090 0.000 1.024 66 N CA 1.411 54.409 53.050 -0.088 0.000 0.852 66 N CB -0.008 38.435 38.487 -0.074 0.000 1.003 66 N HN 0.348 nan 8.380 nan 0.000 0.424 67 N N 0.689 119.317 118.700 -0.120 0.000 2.166 67 N HA -0.096 4.644 4.740 0.000 0.000 0.186 67 N C 1.881 177.347 175.510 -0.072 0.000 1.019 67 N CA 0.692 53.677 53.050 -0.108 0.000 0.856 67 N CB -0.401 37.997 38.487 -0.149 0.000 0.993 67 N HN 0.112 nan 8.380 nan 0.000 0.426 68 V N 0.588 120.403 119.914 -0.166 0.000 2.307 68 V HA -0.132 3.988 4.120 0.000 0.000 0.245 68 V C 2.436 178.549 176.094 0.031 0.000 1.045 68 V CA 1.039 63.330 62.300 -0.015 0.000 1.024 68 V CB -0.486 31.241 31.823 -0.161 0.000 0.651 68 V HN 0.042 nan 8.190 nan 0.000 0.449 69 V N -0.195 119.706 119.914 -0.021 0.000 2.343 69 V HA -0.202 3.918 4.120 0.000 0.000 0.247 69 V C 2.636 178.719 176.094 -0.018 0.000 1.051 69 V CA 1.813 64.115 62.300 0.004 0.000 1.036 69 V CB -0.583 31.235 31.823 -0.007 0.000 0.654 69 V HN 0.543 nan 8.190 nan 0.000 0.451 70 E N -0.274 119.896 120.200 -0.050 0.000 2.106 70 E HA -0.243 4.107 4.350 0.000 0.000 0.192 70 E C 2.196 178.703 176.600 -0.155 0.000 0.984 70 E CA 1.330 57.684 56.400 -0.076 0.000 0.806 70 E CB -0.221 29.437 29.700 -0.071 0.000 0.750 70 E HN 0.600 nan 8.360 nan 0.000 0.458 71 Q N 0.732 120.399 119.800 -0.221 0.000 2.079 71 Q HA -0.089 4.252 4.340 0.000 0.000 0.200 71 Q C 2.118 177.742 176.000 -0.626 0.000 0.974 71 Q CA 0.738 56.196 55.803 -0.574 0.000 0.840 71 Q CB -0.422 27.875 28.738 -0.734 0.000 0.898 71 Q HN 0.197 nan 8.270 nan 0.000 0.430 72 L N 0.625 121.692 121.223 -0.259 0.000 2.042 72 L HA -0.176 4.164 4.340 0.000 0.000 0.210 72 L C 1.980 178.876 176.870 0.042 0.000 1.076 72 L CA 1.942 56.774 54.840 -0.012 0.000 0.749 72 L CB -0.472 41.634 42.059 0.079 0.000 0.893 72 L HN 0.146 nan 8.230 nan 0.000 0.432 73 K N -0.679 119.726 120.400 0.009 0.000 2.032 73 K HA -0.213 4.107 4.320 0.000 0.000 0.209 73 K C 1.780 178.418 176.600 0.063 0.000 1.048 73 K CA 1.853 58.170 56.287 0.050 0.000 0.927 73 K CB -0.226 32.284 32.500 0.016 0.000 0.712 73 K HN 0.372 nan 8.250 nan 0.000 0.441 74 D N -0.500 119.877 120.400 -0.039 0.000 2.097 74 D HA -0.174 4.466 4.640 0.000 0.000 0.195 74 D C 1.688 178.087 176.300 0.165 0.000 0.989 74 D CA 0.891 54.888 54.000 -0.006 0.000 0.827 74 D CB -0.172 40.521 40.800 -0.179 0.000 0.966 74 D HN 0.282 nan 8.370 nan 0.000 0.456 75 W N 0.863 122.176 121.300 0.022 0.000 2.388 75 W HA 0.053 4.713 4.660 0.000 0.000 0.294 75 W C 2.233 178.788 176.519 0.061 0.000 1.212 75 W CA 0.188 57.537 57.345 0.006 0.000 1.271 75 W CB -1.084 28.334 29.460 -0.070 0.000 1.126 75 W HN 0.062 nan 8.180 nan 0.000 0.535 76 L N -1.132 120.269 121.223 0.297 0.000 2.093 76 L HA -0.260 4.080 4.340 0.000 0.000 0.208 76 L C 2.445 179.512 176.870 0.327 0.000 1.085 76 L CA 1.502 56.466 54.840 0.206 0.000 0.755 76 L CB -1.103 40.975 42.059 0.031 0.000 0.904 76 L HN -0.058 nan 8.230 nan 0.000 0.435 77 Y N 1.105 121.520 120.300 0.192 0.000 2.207 77 Y HA -0.286 4.264 4.550 0.000 0.000 0.287 77 Y C 2.111 178.107 175.900 0.159 0.000 1.156 77 Y CA 1.599 59.806 58.100 0.179 0.000 1.182 77 Y CB 0.099 38.629 38.460 0.116 0.000 0.979 77 Y HN 0.022 nan 8.280 nan 0.000 0.521 78 K N -0.034 120.402 120.400 0.060 0.000 2.404 78 K HA 0.129 4.449 4.320 0.000 0.000 0.194 78 K C 0.467 177.075 176.600 0.014 0.000 1.023 78 K CA 0.682 56.942 56.287 -0.044 0.000 1.094 78 K CB 0.378 32.921 32.500 0.071 0.000 0.841 78 K HN 0.096 nan 8.250 nan 0.000 0.523 79 S N 0.245 116.010 115.700 0.108 0.000 3.698 79 S HA -0.142 4.328 4.470 0.000 0.000 0.338 79 S C 0.669 175.310 174.600 0.068 0.000 1.089 79 S CA 0.681 58.958 58.200 0.128 0.000 0.991 79 S CB -1.643 61.588 63.200 0.052 0.000 0.909 79 S HN 0.378 nan 8.310 nan 0.000 0.485 80 S N -0.573 115.163 115.700 0.060 0.000 2.524 80 S HA 0.177 4.647 4.470 0.000 0.000 0.216 80 S C 0.671 175.208 174.600 -0.106 0.000 0.987 80 S CA 0.148 58.313 58.200 -0.058 0.000 0.909 80 S CB 0.479 63.588 63.200 -0.152 0.000 0.781 80 S HN 0.475 nan 8.310 nan 0.000 0.521 81 V N 2.555 122.473 119.914 0.008 0.000 2.350 81 V HA 0.324 4.444 4.120 0.000 0.000 0.276 81 V C 0.365 176.499 176.094 0.066 0.000 1.028 81 V CA -0.345 61.965 62.300 0.018 0.000 0.860 81 V CB 1.488 33.377 31.823 0.111 0.000 0.990 81 V HN 0.103 nan 8.190 nan 0.000 0.453 82 Q N 2.543 122.378 119.800 0.058 0.000 2.373 82 Q HA 0.238 4.578 4.340 0.000 0.000 0.210 82 Q C 0.539 176.598 176.000 0.098 0.000 0.913 82 Q CA 0.706 56.554 55.803 0.074 0.000 0.911 82 Q CB 0.476 29.243 28.738 0.049 0.000 1.040 82 Q HN 0.788 nan 8.270 nan 0.000 0.521 83 K N -0.684 119.794 120.400 0.130 0.000 2.578 83 K HA 0.440 4.760 4.320 0.000 0.000 0.269 83 K C -2.068 174.665 176.600 0.222 0.000 0.941 83 K CA -0.698 55.677 56.287 0.148 0.000 0.847 83 K CB 1.057 33.553 32.500 -0.008 0.000 1.397 83 K HN 0.052 nan 8.250 nan 0.000 0.422 84 L N 3.461 124.823 121.223 0.233 0.000 2.385 84 L HA 0.691 5.031 4.340 0.000 0.000 0.273 84 L C -1.764 175.350 176.870 0.406 0.000 0.990 84 L CA -0.730 54.230 54.840 0.201 0.000 0.821 84 L CB 2.036 43.941 42.059 -0.257 0.000 1.279 84 L HN 0.508 nan 8.230 nan 0.000 0.412 85 V N 5.022 125.188 119.914 0.421 0.000 2.638 85 V HA 0.450 4.570 4.120 0.000 0.000 0.306 85 V C -0.533 175.826 176.094 0.441 0.000 1.052 85 V CA -0.698 61.869 62.300 0.445 0.000 0.885 85 V CB 2.067 34.126 31.823 0.393 0.000 0.999 85 V HN 0.473 nan 8.190 nan 0.000 0.424 86 V N 5.103 125.323 119.914 0.510 0.000 2.328 86 V HA 0.376 4.496 4.120 0.000 0.000 0.278 86 V C -0.046 176.328 176.094 0.466 0.000 1.021 86 V CA -0.559 62.028 62.300 0.478 0.000 0.838 86 V CB 1.512 33.597 31.823 0.438 0.000 0.999 86 V HN 0.623 nan 8.190 nan 0.000 0.447 87 V N 6.318 126.458 119.914 0.377 0.000 2.406 87 V HA 0.417 4.537 4.120 0.000 0.000 0.272 87 V C 0.021 176.300 176.094 0.308 0.000 1.043 87 V CA -0.417 62.065 62.300 0.304 0.000 0.915 87 V CB 1.427 33.375 31.823 0.208 0.000 0.988 87 V HN 0.566 nan 8.190 nan 0.000 0.466 88 I N 4.223 124.976 120.570 0.304 0.000 2.330 88 I HA 0.482 4.652 4.170 0.000 0.000 0.289 88 I C 0.222 176.453 176.117 0.190 0.000 1.001 88 I CA 0.190 61.653 61.300 0.272 0.000 1.193 88 I CB 1.268 39.462 38.000 0.323 0.000 1.345 88 I HN 0.572 nan 8.210 nan 0.000 0.461 89 S N 5.205 120.994 115.700 0.147 0.000 2.536 89 S HA 0.354 4.824 4.470 0.000 0.000 0.298 89 S C -0.034 174.614 174.600 0.079 0.000 1.083 89 S CA -0.797 57.464 58.200 0.102 0.000 0.995 89 S CB 2.108 65.352 63.200 0.073 0.000 1.058 89 S HN 0.617 nan 8.310 nan 0.000 0.488 90 N N 1.950 120.689 118.700 0.065 0.000 2.440 90 N HA 0.050 4.790 4.740 0.000 0.000 0.265 90 N C 0.809 176.338 175.510 0.032 0.000 1.239 90 N CA 0.202 53.281 53.050 0.048 0.000 0.909 90 N CB 0.262 38.774 38.487 0.042 0.000 1.066 90 N HN 0.720 nan 8.380 nan 0.000 0.474 91 I N 2.736 123.320 120.570 0.023 0.000 2.493 91 I HA -0.191 3.979 4.170 0.000 0.000 0.254 91 I C 2.147 178.264 176.117 0.001 0.000 1.160 91 I CA 0.991 62.294 61.300 0.006 0.000 1.445 91 I CB 0.092 38.089 38.000 -0.005 0.000 1.086 91 I HN 0.703 nan 8.210 nan 0.000 0.433 92 E N 0.140 120.343 120.200 0.006 0.000 2.076 92 E HA -0.183 4.167 4.350 0.000 0.000 0.190 92 E C 2.028 178.632 176.600 0.006 0.000 0.979 92 E CA 1.621 58.023 56.400 0.004 0.000 0.807 92 E CB 0.155 29.858 29.700 0.006 0.000 0.761 92 E HN 0.501 nan 8.360 nan 0.000 0.454 93 S N -1.859 113.849 115.700 0.013 0.000 2.505 93 S HA 0.279 4.749 4.470 0.000 0.000 0.216 93 S C 1.508 176.119 174.600 0.018 0.000 1.018 93 S CA 0.592 58.801 58.200 0.015 0.000 0.911 93 S CB 0.932 64.144 63.200 0.020 0.000 0.818 93 S HN 0.432 nan 8.310 nan 0.000 0.497 94 G N 1.575 110.387 108.800 0.020 0.000 2.179 94 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 94 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 94 G C -0.156 174.766 174.900 0.037 0.000 0.977 94 G CA 0.286 45.400 45.100 0.023 0.000 0.641 94 G HN 0.792 nan 8.290 nan 0.000 0.533 95 E N 0.718 120.943 120.200 0.041 0.000 2.417 95 E HA 0.323 4.673 4.350 0.000 0.000 0.261 95 E C 0.527 177.167 176.600 0.067 0.000 1.000 95 E CA -0.381 56.050 56.400 0.052 0.000 0.919 95 E CB 0.543 30.271 29.700 0.047 0.000 0.955 95 E HN 0.161 nan 8.360 nan 0.000 0.455 96 V N 7.416 127.376 119.914 0.078 0.000 2.439 96 V HA -0.025 4.095 4.120 0.000 0.000 0.271 96 V C 1.140 177.293 176.094 0.098 0.000 1.040 96 V CA 0.293 62.651 62.300 0.097 0.000 1.002 96 V CB 0.662 32.549 31.823 0.108 0.000 1.000 96 V HN 0.764 nan 8.190 nan 0.000 0.477 97 L N 3.650 124.942 121.223 0.115 0.000 2.425 97 L HA 0.380 4.720 4.340 0.000 0.000 0.215 97 L C 0.693 177.646 176.870 0.138 0.000 1.065 97 L CA 0.604 55.515 54.840 0.119 0.000 0.842 97 L CB 0.250 42.382 42.059 0.122 0.000 1.033 97 L HN 0.616 nan 8.230 nan 0.000 0.474 98 E N -0.354 119.941 120.200 0.159 0.000 2.372 98 E HA 0.470 4.820 4.350 0.000 0.000 0.279 98 E C -1.030 175.671 176.600 0.169 0.000 0.946 98 E CA -0.701 55.783 56.400 0.140 0.000 0.769 98 E CB 2.518 32.333 29.700 0.192 0.000 1.230 98 E HN -0.017 nan 8.360 nan 0.000 0.442 99 R N 1.799 122.342 120.500 0.071 0.000 2.468 99 R HA 0.251 4.591 4.340 0.000 0.000 0.302 99 R C -1.493 174.824 176.300 0.028 0.000 1.041 99 R CA -0.616 55.565 56.100 0.135 0.000 0.899 99 R CB 1.043 31.403 30.300 0.100 0.000 1.167 99 R HN 0.429 nan 8.270 nan 0.000 0.483 100 W N 3.070 124.437 121.300 0.111 0.000 2.416 100 W HA 0.256 4.916 4.660 0.000 0.000 0.318 100 W C 0.364 176.823 176.519 -0.100 0.000 1.150 100 W CA -0.180 57.170 57.345 0.008 0.000 1.392 100 W CB 0.880 30.457 29.460 0.195 0.000 1.311 100 W HN 0.287 nan 8.180 nan 0.000 0.436 101 Q N 2.677 122.380 119.800 -0.163 0.000 2.314 101 Q HA 0.421 4.761 4.340 0.000 0.000 0.259 101 Q C -1.311 174.508 176.000 -0.301 0.000 0.951 101 Q CA -0.630 55.100 55.803 -0.122 0.000 0.909 101 Q CB 0.717 29.405 28.738 -0.083 0.000 1.236 101 Q HN 0.319 nan 8.270 nan 0.000 0.444 102 F N 2.764 122.880 119.950 0.277 0.000 2.366 102 F HA 0.306 4.833 4.527 0.000 0.000 0.366 102 F C -0.095 175.845 175.800 0.234 0.000 1.096 102 F CA -0.916 57.293 58.000 0.348 0.000 1.060 102 F CB 1.101 40.504 39.000 0.672 0.000 1.282 102 F HN 0.312 nan 8.300 nan 0.000 0.450 103 D N 4.740 125.287 120.400 0.245 0.000 2.277 103 D HA 0.367 5.007 4.640 0.000 0.000 0.249 103 D C -0.024 176.376 176.300 0.166 0.000 1.134 103 D CA 0.152 54.241 54.000 0.149 0.000 0.863 103 D CB 2.112 42.946 40.800 0.058 0.000 1.143 103 D HN 0.364 nan 8.370 nan 0.000 0.458 104 I N 2.162 122.829 120.570 0.162 0.000 2.378 104 I HA 0.169 4.339 4.170 0.000 0.000 0.291 104 I C 0.373 176.554 176.117 0.108 0.000 0.992 104 I CA -0.568 60.822 61.300 0.151 0.000 1.154 104 I CB 1.474 39.599 38.000 0.208 0.000 1.315 104 I HN 0.066 nan 8.210 nan 0.000 0.448 105 E N 4.560 124.809 120.200 0.081 0.000 2.191 105 E HA 0.586 4.936 4.350 0.000 0.000 0.274 105 E C -1.091 175.562 176.600 0.088 0.000 0.948 105 E CA -0.662 55.773 56.400 0.059 0.000 0.802 105 E CB 2.111 31.820 29.700 0.015 0.000 1.137 105 E HN 0.485 nan 8.360 nan 0.000 0.397 106 S N 1.353 117.089 115.700 0.059 0.000 2.542 106 S HA 0.237 4.707 4.470 0.000 0.000 0.293 106 S C -1.141 173.419 174.600 -0.067 0.000 1.089 106 S CA -0.910 57.292 58.200 0.004 0.000 0.961 106 S CB 1.548 64.796 63.200 0.079 0.000 1.062 106 S HN 0.504 nan 8.310 nan 0.000 0.483 107 D N 1.107 121.419 120.400 -0.147 0.000 2.428 107 D HA 0.316 4.956 4.640 0.000 0.000 0.221 107 D C 0.323 176.555 176.300 -0.114 0.000 1.123 107 D CA -0.426 53.507 54.000 -0.111 0.000 0.869 107 D CB 0.872 41.603 40.800 -0.115 0.000 1.032 107 D HN 0.223 nan 8.370 nan 0.000 0.506 108 K N 0.800 121.154 120.400 -0.076 0.000 2.504 108 K HA -0.040 4.280 4.320 0.000 0.000 0.195 108 K C 1.814 178.373 176.600 -0.068 0.000 1.036 108 K CA 0.980 57.224 56.287 -0.071 0.000 0.984 108 K CB 0.156 32.626 32.500 -0.050 0.000 0.788 108 K HN 0.493 nan 8.250 nan 0.000 0.488 109 T N -2.504 112.013 114.554 -0.061 0.000 3.081 109 T HA 0.265 4.615 4.350 0.000 0.000 0.255 109 T C 1.037 175.707 174.700 -0.049 0.000 1.113 109 T CA 0.036 62.108 62.100 -0.047 0.000 1.082 109 T CB -0.028 68.819 68.868 -0.035 0.000 0.939 109 T HN 0.072 nan 8.240 nan 0.000 0.506 116 P HA 0.523 nan 4.420 nan 0.000 0.271 116 P C 0.001 177.314 177.300 0.022 0.000 1.216 116 P CA -0.126 62.991 63.100 0.028 0.000 0.771 116 P CB 0.462 32.181 31.700 0.030 0.000 0.864 117 R N 1.493 122.006 120.500 0.023 0.000 2.590 117 R HA 0.116 4.456 4.340 0.000 0.000 0.274 117 R C 0.329 176.641 176.300 0.021 0.000 1.061 117 R CA 0.252 56.363 56.100 0.018 0.000 1.081 117 R CB 0.147 30.456 30.300 0.015 0.000 0.984 117 R HN 0.464 nan 8.270 nan 0.000 0.448 118 E N 2.837 123.047 120.200 0.017 0.000 1.936 118 E HA 0.109 4.459 4.350 0.000 0.000 0.267 118 E C -0.590 176.021 176.600 0.018 0.000 1.076 118 E CA -0.120 56.290 56.400 0.017 0.000 0.870 118 E CB 0.637 30.345 29.700 0.013 0.000 1.093 118 E HN 0.209 nan 8.360 nan 0.000 0.411 119 K N 1.871 122.286 120.400 0.024 0.000 2.553 119 K HA 0.163 4.483 4.320 0.000 0.000 0.250 119 K C -0.584 176.033 176.600 0.029 0.000 0.953 119 K CA -0.536 55.767 56.287 0.026 0.000 0.800 119 K CB 1.406 33.925 32.500 0.032 0.000 1.243 119 K HN 0.425 nan 8.250 nan 0.000 0.435 120 S N 2.646 118.361 115.700 0.024 0.000 2.579 120 S HA 0.043 4.513 4.470 0.000 0.000 0.275 120 S C 0.989 175.606 174.600 0.028 0.000 1.345 120 S CA -0.390 57.824 58.200 0.023 0.000 1.031 120 S CB 1.345 64.555 63.200 0.017 0.000 0.892 120 S HN 0.681 nan 8.310 nan 0.000 0.529 121 Q N 1.366 121.183 119.800 0.029 0.000 2.124 121 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 121 Q C 2.099 178.115 176.000 0.027 0.000 0.977 121 Q CA 1.591 57.414 55.803 0.034 0.000 0.850 121 Q CB -0.397 28.361 28.738 0.032 0.000 0.901 121 Q HN 0.923 nan 8.270 nan 0.000 0.429 122 K N 0.745 121.156 120.400 0.019 0.000 2.032 122 K HA -0.140 4.180 4.320 0.000 0.000 0.209 122 K C 2.045 178.650 176.600 0.008 0.000 1.048 122 K CA 1.357 57.652 56.287 0.013 0.000 0.927 122 K CB -0.129 32.376 32.500 0.008 0.000 0.712 122 K HN 0.096 nan 8.250 nan 0.000 0.441 123 A N 1.384 124.210 122.820 0.010 0.000 1.940 123 A HA -0.130 4.190 4.320 0.000 0.000 0.219 123 A C 2.120 179.705 177.584 0.001 0.000 1.176 123 A CA 1.615 53.657 52.037 0.007 0.000 0.631 123 A CB -0.543 18.465 19.000 0.014 0.000 0.814 123 A HN 0.404 nan 8.150 nan 0.000 0.446 124 I N -0.960 119.615 120.570 0.008 0.000 2.286 124 I HA -0.274 3.896 4.170 0.000 0.000 0.245 124 I C 2.746 178.808 176.117 -0.092 0.000 1.104 124 I CA 1.372 62.670 61.300 -0.004 0.000 1.397 124 I CB -0.461 37.563 38.000 0.039 0.000 1.072 124 I HN 0.394 nan 8.210 nan 0.000 0.417 125 Q N 0.573 120.346 119.800 -0.046 0.000 2.124 125 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 125 Q C 1.733 177.677 176.000 -0.093 0.000 0.977 125 Q CA 1.534 57.316 55.803 -0.036 0.000 0.850 125 Q CB -0.079 28.709 28.738 0.083 0.000 0.901 125 Q HN 0.460 nan 8.270 nan 0.000 0.429 126 D N 0.475 120.841 120.400 -0.057 0.000 2.144 126 D HA -0.143 4.497 4.640 0.000 0.000 0.199 126 D C 1.520 177.768 176.300 -0.087 0.000 0.984 126 D CA 1.061 55.029 54.000 -0.052 0.000 0.834 126 D CB -0.001 40.785 40.800 -0.023 0.000 0.955 126 D HN 0.340 nan 8.370 nan 0.000 0.465 127 E N 0.082 120.219 120.200 -0.104 0.000 2.046 127 E HA -0.061 4.289 4.350 0.000 0.000 0.190 127 E C 2.348 178.806 176.600 -0.236 0.000 0.982 127 E CA 0.349 56.692 56.400 -0.096 0.000 0.800 127 E CB 0.021 29.717 29.700 -0.007 0.000 0.756 127 E HN 0.272 nan 8.360 nan 0.000 0.449 128 I N 1.001 121.271 120.570 -0.500 0.000 2.226 128 I HA -0.285 3.885 4.170 0.000 0.000 0.245 128 I C 2.717 178.509 176.117 -0.542 0.000 1.100 128 I CA 0.983 61.785 61.300 -0.830 0.000 1.374 128 I CB -0.231 37.021 38.000 -1.248 0.000 1.057 128 I HN 0.038 nan 8.210 nan 0.000 0.413 129 R N 0.458 120.729 120.500 -0.382 0.000 2.096 129 R HA -0.235 4.105 4.340 0.000 0.000 0.240 129 R C 2.495 178.741 176.300 -0.090 0.000 1.139 129 R CA 2.105 58.097 56.100 -0.179 0.000 0.952 129 R CB -0.321 29.939 30.300 -0.067 0.000 0.854 129 R HN 0.247 nan 8.270 nan 0.000 0.436 130 S N -0.513 115.143 115.700 -0.073 0.000 2.368 130 S HA -0.081 4.389 4.470 0.000 0.000 0.225 130 S C 1.905 176.522 174.600 0.030 0.000 1.030 130 S CA 1.351 59.545 58.200 -0.009 0.000 0.999 130 S CB -0.113 63.086 63.200 -0.002 0.000 0.844 130 S HN 0.263 nan 8.310 nan 0.000 0.459 131 V N 2.568 122.492 119.914 0.015 0.000 2.295 131 V HA -0.131 3.989 4.120 0.000 0.000 0.246 131 V C 2.420 178.629 176.094 0.193 0.000 1.049 131 V CA 1.475 63.853 62.300 0.130 0.000 1.024 131 V CB -0.591 31.317 31.823 0.141 0.000 0.648 131 V HN 0.492 nan 8.190 nan 0.000 0.447 132 I N 0.061 120.701 120.570 0.118 0.000 2.226 132 I HA -0.213 3.957 4.170 0.000 0.000 0.245 132 I C 2.665 178.844 176.117 0.104 0.000 1.100 132 I CA 1.698 63.067 61.300 0.115 0.000 1.374 132 I CB -1.170 36.852 38.000 0.036 0.000 1.057 132 I HN 0.331 nan 8.210 nan 0.000 0.413 133 R N 0.368 120.914 120.500 0.077 0.000 2.081 133 R HA -0.179 4.161 4.340 0.000 0.000 0.235 133 R C 2.234 178.606 176.300 0.120 0.000 1.131 133 R CA 1.229 57.377 56.100 0.080 0.000 0.960 133 R CB -0.278 30.057 30.300 0.059 0.000 0.856 133 R HN 0.512 nan 8.270 nan 0.000 0.436 134 Q N 0.225 120.111 119.800 0.143 0.000 2.224 134 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 134 Q C 2.106 178.258 176.000 0.253 0.000 0.970 134 Q CA 1.020 56.933 55.803 0.183 0.000 0.865 134 Q CB -0.018 28.822 28.738 0.169 0.000 0.922 134 Q HN 0.412 nan 8.270 nan 0.000 0.445 135 I N 0.061 120.796 120.570 0.274 0.000 2.179 135 I HA -0.279 3.891 4.170 0.000 0.000 0.242 135 I C 2.172 178.445 176.117 0.260 0.000 1.088 135 I CA 1.244 62.746 61.300 0.337 0.000 1.357 135 I CB -0.308 37.825 38.000 0.221 0.000 1.051 135 I HN 0.176 nan 8.210 nan 0.000 0.409 136 T N 0.644 115.295 114.554 0.162 0.000 2.737 136 T HA -0.125 4.225 4.350 0.000 0.000 0.265 136 T C 2.042 176.832 174.700 0.149 0.000 1.038 136 T CA 1.408 63.585 62.100 0.128 0.000 1.144 136 T CB -0.308 68.613 68.868 0.088 0.000 0.866 136 T HN 0.463 nan 8.240 nan 0.000 0.434 137 A N 1.278 124.197 122.820 0.166 0.000 1.908 137 A HA -0.144 4.176 4.320 0.000 0.000 0.218 137 A C 2.543 180.291 177.584 0.273 0.000 1.181 137 A CA 2.142 54.290 52.037 0.185 0.000 0.627 137 A CB -1.340 17.786 19.000 0.210 0.000 0.818 137 A HN 0.463 nan 8.150 nan 0.000 0.445 138 T N -0.189 114.551 114.554 0.310 0.000 2.699 138 T HA -0.154 4.196 4.350 0.000 0.000 0.268 138 T C 1.822 176.679 174.700 0.263 0.000 1.036 138 T CA 1.618 63.912 62.100 0.323 0.000 1.147 138 T CB -0.484 68.555 68.868 0.286 0.000 0.862 138 T HN 0.171 nan 8.240 nan 0.000 0.446 139 V N 2.195 122.262 119.914 0.255 0.000 2.469 139 V HA -0.204 3.916 4.120 0.000 0.000 0.251 139 V C 2.955 179.068 176.094 0.032 0.000 1.064 139 V CA 2.161 64.560 62.300 0.165 0.000 1.066 139 V CB -1.327 30.592 31.823 0.160 0.000 0.667 139 V HN 0.772 nan 8.190 nan 0.000 0.461 140 T N -2.522 112.012 114.554 -0.033 0.000 3.007 140 T HA -0.131 4.219 4.350 0.000 0.000 0.270 140 T C 1.434 175.919 174.700 -0.358 0.000 1.107 140 T CA 1.331 63.294 62.100 -0.228 0.000 1.118 140 T CB -0.482 68.167 68.868 -0.366 0.000 0.889 140 T HN 0.444 nan 8.240 nan 0.000 0.506 141 F N 0.741 120.664 119.950 -0.045 0.000 2.746 141 F HA 0.483 5.010 4.527 0.000 0.000 0.297 141 F C 1.005 176.698 175.800 -0.178 0.000 1.113 141 F CA -0.673 57.278 58.000 -0.081 0.000 1.367 141 F CB 0.102 39.063 39.000 -0.065 0.000 1.111 141 F HN 0.062 nan 8.300 nan 0.000 0.590 142 L N 0.915 122.084 121.223 -0.090 0.000 2.439 142 L HA 0.286 4.626 4.340 0.000 0.000 0.261 142 L C -1.897 174.887 176.870 -0.145 0.000 1.153 142 L CA -2.116 52.547 54.840 -0.295 0.000 0.808 142 L CB -0.136 41.757 42.059 -0.278 0.000 1.126 142 L HN -0.232 nan 8.230 nan 0.000 0.460 143 P HA -0.012 nan 4.420 nan 0.000 0.266 143 P C -0.510 176.785 177.300 -0.008 0.000 1.193 143 P CA -0.454 62.640 63.100 -0.010 0.000 0.770 143 P CB 0.341 32.075 31.700 0.056 0.000 0.836 144 L N 3.477 124.699 121.223 -0.001 0.000 2.513 144 L HA 0.049 4.389 4.340 0.000 0.000 0.272 144 L C -0.302 176.576 176.870 0.012 0.000 1.187 144 L CA 0.068 54.907 54.840 -0.002 0.000 0.895 144 L CB -0.440 41.617 42.059 -0.005 0.000 1.147 144 L HN 0.214 nan 8.230 nan 0.000 0.483 145 L N 5.699 126.930 121.223 0.013 0.000 2.259 145 L HA 0.318 4.658 4.340 0.000 0.000 0.288 145 L C 0.404 177.281 176.870 0.013 0.000 1.051 145 L CA 0.641 55.496 54.840 0.025 0.000 0.824 145 L CB 0.448 42.531 42.059 0.039 0.000 1.206 145 L HN 0.757 nan 8.230 nan 0.000 0.429 146 E N 4.471 124.681 120.200 0.016 0.000 2.789 146 E HA 0.210 4.560 4.350 0.000 0.000 0.208 146 E C -0.743 175.864 176.600 0.012 0.000 0.988 146 E CA -0.072 56.334 56.400 0.009 0.000 1.092 146 E CB 0.854 30.558 29.700 0.008 0.000 1.066 146 E HN 0.492 nan 8.360 nan 0.000 0.465 147 V N -2.738 117.187 119.914 0.019 0.000 2.962 147 V HA 0.562 4.682 4.120 0.000 0.000 0.313 147 V C -0.013 176.092 176.094 0.020 0.000 1.099 147 V CA -1.036 61.275 62.300 0.019 0.000 0.971 147 V CB 2.067 33.906 31.823 0.026 0.000 1.028 147 V HN -0.093 nan 8.190 nan 0.000 0.430 148 S N 1.483 117.191 115.700 0.013 0.000 2.528 148 S HA 0.562 5.032 4.470 0.000 0.000 0.277 148 S C -0.178 174.435 174.600 0.021 0.000 1.297 148 S CA -0.268 57.938 58.200 0.009 0.000 1.052 148 S CB 0.361 63.558 63.200 -0.004 0.000 0.917 148 S HN 0.958 nan 8.310 nan 0.000 0.492 149 C N 2.378 121.697 119.300 0.032 0.000 2.719 149 C HA 0.877 5.337 4.460 0.000 0.000 0.327 149 C C 0.633 175.661 174.990 0.063 0.000 1.238 149 C CA -0.887 58.166 59.018 0.058 0.000 1.727 149 C CB 1.597 29.393 27.740 0.094 0.000 2.256 149 C HN 0.947 nan 8.230 nan 0.000 0.489 150 S N 0.333 116.084 115.700 0.084 0.000 2.689 150 S HA 0.927 5.397 4.470 0.000 0.000 0.306 150 S C -0.915 173.810 174.600 0.209 0.000 1.104 150 S CA -0.524 57.735 58.200 0.099 0.000 0.973 150 S CB 1.509 64.712 63.200 0.005 0.000 1.121 150 S HN 0.965 nan 8.310 nan 0.000 0.523 151 F N -0.877 119.103 119.950 0.050 0.000 2.593 151 F HA 0.841 5.368 4.527 0.000 0.000 0.320 151 F C -1.324 174.519 175.800 0.072 0.000 1.060 151 F CA -0.817 57.238 58.000 0.092 0.000 0.940 151 F CB 1.713 40.790 39.000 0.129 0.000 1.268 151 F HN 0.486 nan 8.300 nan 0.000 0.475 152 D N 3.083 123.455 120.400 -0.046 0.000 2.879 152 D HA 0.338 4.978 4.640 0.000 0.000 0.236 152 D C -1.558 174.840 176.300 0.164 0.000 1.171 152 D CA -0.284 53.628 54.000 -0.147 0.000 0.868 152 D CB 3.172 43.942 40.800 -0.050 0.000 1.598 152 D HN 0.647 nan 8.370 nan 0.000 0.497 153 L N 3.326 124.657 121.223 0.181 0.000 2.294 153 L HA 0.435 4.775 4.340 0.000 0.000 0.283 153 L C -1.052 175.953 176.870 0.225 0.000 1.015 153 L CA -0.501 54.530 54.840 0.319 0.000 0.831 153 L CB 0.629 42.952 42.059 0.439 0.000 1.217 153 L HN 0.181 nan 8.230 nan 0.000 0.420 154 L N 5.717 127.082 121.223 0.236 0.000 2.322 154 L HA 0.541 4.881 4.340 0.000 0.000 0.281 154 L C -0.620 176.387 176.870 0.228 0.000 1.014 154 L CA -0.794 54.145 54.840 0.165 0.000 0.815 154 L CB 2.058 44.165 42.059 0.080 0.000 1.247 154 L HN 0.418 nan 8.230 nan 0.000 0.421 155 I N 3.024 123.696 120.570 0.171 0.000 2.382 155 I HA 0.290 4.460 4.170 0.000 0.000 0.286 155 I C -0.532 175.599 176.117 0.024 0.000 1.002 155 I CA -0.528 60.887 61.300 0.191 0.000 1.135 155 I CB 0.968 39.138 38.000 0.282 0.000 1.288 155 I HN 0.453 nan 8.210 nan 0.000 0.448 156 Y N 4.194 124.496 120.300 0.002 0.000 2.350 156 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 156 Y C 0.713 176.546 175.900 -0.111 0.000 1.006 156 Y CA -0.158 57.919 58.100 -0.038 0.000 1.166 156 Y CB 1.350 39.812 38.460 0.004 0.000 1.168 156 Y HN 0.414 nan 8.280 nan 0.000 0.502 157 T N 3.332 117.847 114.554 -0.065 0.000 2.833 157 T HA 0.113 4.463 4.350 0.000 0.000 0.297 157 T C -0.014 174.632 174.700 -0.089 0.000 1.015 157 T CA -0.788 61.215 62.100 -0.162 0.000 0.963 157 T CB 0.733 69.362 68.868 -0.398 0.000 0.955 157 T HN 0.559 nan 8.240 nan 0.000 0.449 158 D N 2.116 122.489 120.400 -0.045 0.000 2.392 158 D HA -0.024 4.616 4.640 0.000 0.000 0.228 158 D C 1.063 177.337 176.300 -0.043 0.000 1.003 158 D CA 1.013 54.999 54.000 -0.023 0.000 0.917 158 D CB 0.313 41.111 40.800 -0.002 0.000 0.890 158 D HN 0.572 nan 8.370 nan 0.000 0.532 159 K N -0.643 119.709 120.400 -0.079 0.000 2.378 159 K HA 0.391 4.711 4.320 0.000 0.000 0.244 159 K C -0.930 175.617 176.600 -0.088 0.000 1.039 159 K CA -0.884 55.359 56.287 -0.073 0.000 0.863 159 K CB 0.908 33.365 32.500 -0.071 0.000 1.326 159 K HN -0.394 nan 8.250 nan 0.000 0.460 160 D N 1.473 121.834 120.400 -0.064 0.000 2.541 160 D HA 0.138 4.778 4.640 0.000 0.000 0.231 160 D C -0.858 175.399 176.300 -0.071 0.000 1.163 160 D CA 0.114 54.080 54.000 -0.057 0.000 1.077 160 D CB -0.378 40.402 40.800 -0.034 0.000 1.110 160 D HN 0.249 nan 8.370 nan 0.000 0.499 161 L N 1.772 122.928 121.223 -0.112 0.000 2.343 161 L HA 0.275 4.615 4.340 0.000 0.000 0.275 161 L C -0.340 176.485 176.870 -0.076 0.000 1.056 161 L CA -0.653 54.106 54.840 -0.135 0.000 0.804 161 L CB 1.703 43.578 42.059 -0.306 0.000 1.203 161 L HN -0.042 nan 8.230 nan 0.000 0.440 162 V N 5.274 125.177 119.914 -0.018 0.000 2.470 162 V HA 0.098 4.218 4.120 0.000 0.000 0.276 162 V C -0.028 176.095 176.094 0.048 0.000 1.040 162 V CA -0.463 61.851 62.300 0.023 0.000 1.008 162 V CB 1.191 33.043 31.823 0.048 0.000 0.990 162 V HN 0.469 nan 8.190 nan 0.000 0.477 163 V N 9.141 129.083 119.914 0.046 0.000 2.405 163 V HA 0.182 4.302 4.120 0.000 0.000 0.264 163 V C -1.683 174.482 176.094 0.119 0.000 1.048 163 V CA -1.191 61.160 62.300 0.087 0.000 0.966 163 V CB 0.620 32.495 31.823 0.088 0.000 1.015 163 V HN 0.824 nan 8.190 nan 0.000 0.477 164 P HA 0.172 nan 4.420 nan 0.000 0.272 164 P C 0.009 177.444 177.300 0.226 0.000 1.230 164 P CA -0.528 62.634 63.100 0.104 0.000 0.788 164 P CB 0.581 32.248 31.700 -0.055 0.000 0.949 165 E N 1.568 121.873 120.200 0.175 0.000 2.442 165 E HA -0.104 4.246 4.350 0.000 0.000 0.262 165 E C 0.190 176.932 176.600 0.237 0.000 1.004 165 E CA 0.192 56.690 56.400 0.164 0.000 0.928 165 E CB 0.093 29.852 29.700 0.100 0.000 0.937 165 E HN 0.291 nan 8.360 nan 0.000 0.446 166 K N 1.013 121.506 120.400 0.155 0.000 3.609 166 K HA -0.197 4.123 4.320 0.000 0.000 0.277 166 K C -0.957 175.650 176.600 0.010 0.000 1.196 166 K CA 1.308 57.635 56.287 0.066 0.000 1.022 166 K CB -1.699 30.811 32.500 0.017 0.000 1.292 166 K HN 0.512 nan 8.250 nan 0.000 0.484 167 W N 2.087 123.411 121.300 0.040 0.000 2.509 167 W HA 0.480 5.140 4.660 0.000 0.000 0.351 167 W C 0.590 177.139 176.519 0.050 0.000 1.107 167 W CA -0.438 56.945 57.345 0.063 0.000 1.264 167 W CB 0.926 30.457 29.460 0.118 0.000 1.312 167 W HN 0.078 nan 8.180 nan 0.000 0.608 168 E N -0.421 119.942 120.200 0.271 0.000 2.390 168 E HA 0.359 4.709 4.350 0.000 0.000 0.277 168 E C -1.313 175.359 176.600 0.120 0.000 0.939 168 E CA -1.044 55.444 56.400 0.147 0.000 0.769 168 E CB 1.670 31.411 29.700 0.068 0.000 1.251 168 E HN 0.378 nan 8.360 nan 0.000 0.450 169 E N 1.018 121.255 120.200 0.060 0.000 2.324 169 E HA 0.168 4.518 4.350 0.000 0.000 0.271 169 E C -0.692 175.899 176.600 -0.015 0.000 1.028 169 E CA -0.079 56.328 56.400 0.011 0.000 0.890 169 E CB 1.412 31.107 29.700 -0.008 0.000 1.004 169 E HN 0.433 nan 8.360 nan 0.000 0.431 170 S N 2.222 117.891 115.700 -0.053 0.000 2.638 170 S HA 0.588 5.058 4.470 0.000 0.000 0.298 170 S C 0.226 174.756 174.600 -0.116 0.000 1.111 170 S CA -0.514 57.640 58.200 -0.076 0.000 1.027 170 S CB 1.439 64.590 63.200 -0.082 0.000 1.064 170 S HN 0.533 nan 8.310 nan 0.000 0.525 171 G N 1.881 110.615 108.800 -0.109 0.000 2.634 171 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 171 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 171 G C -1.640 173.131 174.900 -0.215 0.000 1.205 171 G CA -1.152 43.863 45.100 -0.143 0.000 0.884 171 G HN 0.652 nan 8.290 nan 0.000 0.549 172 P HA 0.005 nan 4.420 nan 0.000 0.240 172 P C -0.006 177.083 177.300 -0.352 0.000 1.190 172 P CA 0.160 62.994 63.100 -0.443 0.000 0.781 172 P CB 0.410 31.542 31.700 -0.947 0.000 0.931 173 Q N -1.015 118.612 119.800 -0.287 0.000 2.452 173 Q HA -0.165 4.175 4.340 0.000 0.000 0.318 173 Q C -0.618 175.383 176.000 0.002 0.000 1.386 173 Q CA 0.643 56.395 55.803 -0.086 0.000 0.872 173 Q CB -2.697 26.046 28.738 0.009 0.000 1.151 173 Q HN 0.292 nan 8.270 nan 0.000 0.417 174 F N 0.348 120.343 119.950 0.075 0.000 2.572 174 F HA 0.191 4.718 4.527 0.000 0.000 0.370 174 F C 1.419 177.247 175.800 0.046 0.000 1.103 174 F CA -0.247 57.789 58.000 0.060 0.000 1.286 174 F CB 0.304 39.329 39.000 0.043 0.000 1.105 174 F HN 0.261 nan 8.300 nan 0.000 0.583 175 I N 2.046 122.772 120.570 0.260 0.000 2.707 175 I HA 0.568 4.738 4.170 0.000 0.000 0.309 175 I C -0.118 176.049 176.117 0.083 0.000 1.001 175 I CA -0.231 61.151 61.300 0.137 0.000 1.129 175 I CB 1.777 39.833 38.000 0.093 0.000 1.308 175 I HN 0.752 nan 8.210 nan 0.000 0.466 176 T N 1.156 115.732 114.554 0.038 0.000 2.865 176 T HA 0.360 4.711 4.350 0.000 0.000 0.294 176 T C -0.041 174.643 174.700 -0.027 0.000 1.119 176 T CA -0.643 61.453 62.100 -0.006 0.000 1.007 176 T CB 1.338 70.200 68.868 -0.009 0.000 1.225 176 T HN 0.743 nan 8.240 nan 0.000 0.515 177 N N 0.314 118.984 118.700 -0.049 0.000 2.725 177 N HA -0.184 4.556 4.740 0.000 0.000 0.251 177 N C -0.206 175.240 175.510 -0.107 0.000 1.031 177 N CA 1.004 54.015 53.050 -0.064 0.000 0.720 177 N CB -1.313 37.150 38.487 -0.040 0.000 0.930 177 N HN 1.106 nan 8.380 nan 0.000 0.543 178 S N -1.418 114.200 115.700 -0.137 0.000 2.681 178 S HA 0.785 5.255 4.470 0.000 0.000 0.299 178 S C -0.261 174.149 174.600 -0.318 0.000 1.113 178 S CA -0.778 57.279 58.200 -0.239 0.000 1.013 178 S CB 2.632 65.726 63.200 -0.177 0.000 1.076 178 S HN 0.157 nan 8.310 nan 0.000 0.534 179 E N 0.466 120.321 120.200 -0.576 0.000 2.359 179 E HA 0.522 4.872 4.350 0.000 0.000 0.266 179 E C -0.947 175.364 176.600 -0.481 0.000 0.920 179 E CA -0.646 55.443 56.400 -0.519 0.000 0.788 179 E CB 2.001 31.337 29.700 -0.607 0.000 1.279 179 E HN 0.817 nan 8.360 nan 0.000 0.438 180 E N 0.085 120.169 120.200 -0.194 0.000 2.312 180 E HA 0.557 4.907 4.350 0.000 0.000 0.267 180 E C -1.061 175.564 176.600 0.042 0.000 0.894 180 E CA -0.940 55.423 56.400 -0.061 0.000 0.773 180 E CB 2.591 32.241 29.700 -0.084 0.000 1.241 180 E HN 0.008 nan 8.360 nan 0.000 0.432 181 V N 2.301 122.235 119.914 0.033 0.000 2.407 181 V HA 0.339 4.459 4.120 0.000 0.000 0.291 181 V C -0.440 175.625 176.094 -0.049 0.000 1.018 181 V CA -0.763 61.533 62.300 -0.006 0.000 0.842 181 V CB 1.320 33.124 31.823 -0.032 0.000 0.996 181 V HN 0.516 nan 8.190 nan 0.000 0.426 182 R N 4.818 125.296 120.500 -0.037 0.000 2.254 182 R HA 0.662 5.002 4.340 0.000 0.000 0.318 182 R C -1.111 175.187 176.300 -0.002 0.000 1.031 182 R CA -0.095 55.988 56.100 -0.028 0.000 0.905 182 R CB 0.750 31.034 30.300 -0.027 0.000 1.050 182 R HN 0.524 nan 8.270 nan 0.000 0.456 183 L N 2.356 123.598 121.223 0.030 0.000 2.376 183 L HA 0.554 4.894 4.340 0.000 0.000 0.267 183 L C 0.808 177.722 176.870 0.073 0.000 1.035 183 L CA -0.756 54.130 54.840 0.077 0.000 0.800 183 L CB 0.493 42.647 42.059 0.158 0.000 1.290 183 L HN 0.586 nan 8.230 nan 0.000 0.462 184 R N 0.076 120.628 120.500 0.086 0.000 2.679 184 R HA 0.254 4.594 4.340 0.000 0.000 0.268 184 R C -0.287 176.067 176.300 0.089 0.000 1.044 184 R CA 0.017 56.159 56.100 0.071 0.000 1.105 184 R CB 0.631 30.972 30.300 0.069 0.000 0.989 184 R HN 0.873 nan 8.270 nan 0.000 0.447 185 S N 2.870 118.602 115.700 0.053 0.000 2.713 185 S HA 0.635 5.105 4.470 0.000 0.000 0.283 185 S C -0.464 174.168 174.600 0.053 0.000 1.161 185 S CA -0.836 57.373 58.200 0.015 0.000 0.999 185 S CB 1.208 64.388 63.200 -0.033 0.000 1.039 185 S HN 0.520 nan 8.310 nan 0.000 0.548 186 F N -1.635 118.241 119.950 -0.122 0.000 2.626 186 F HA 0.856 5.383 4.527 0.000 0.000 0.311 186 F C -0.666 175.066 175.800 -0.113 0.000 1.088 186 F CA -0.665 57.245 58.000 -0.150 0.000 0.949 186 F CB 1.606 40.450 39.000 -0.259 0.000 1.322 186 F HN 0.734 nan 8.300 nan 0.000 0.461 187 T N -0.105 114.486 114.554 0.063 0.000 2.923 187 T HA 0.430 4.780 4.350 0.000 0.000 0.311 187 T C 0.186 174.961 174.700 0.125 0.000 1.183 187 T CA 0.124 62.212 62.100 -0.020 0.000 1.020 187 T CB 1.580 70.426 68.868 -0.038 0.000 1.165 187 T HN 1.071 nan 8.240 nan 0.000 0.482 188 T N -0.688 113.932 114.554 0.109 0.000 3.069 188 T HA 0.207 4.557 4.350 0.000 0.000 0.252 188 T C 1.369 176.108 174.700 0.066 0.000 1.053 188 T CA 1.188 63.364 62.100 0.127 0.000 0.964 188 T CB -0.432 68.543 68.868 0.178 0.000 1.005 188 T HN 1.516 nan 8.240 nan 0.000 0.532 189 T N -0.527 114.046 114.554 0.030 0.000 7.113 189 T HA -0.238 4.113 4.350 0.000 0.000 0.290 189 T C 0.941 175.621 174.700 -0.033 0.000 2.138 189 T CA 0.933 63.033 62.100 0.000 0.000 3.555 189 T CB -2.377 66.495 68.868 0.006 0.000 1.347 189 T HN 0.508 nan 8.240 nan 0.000 0.958 190 I N 0.299 120.841 120.570 -0.048 0.000 2.810 190 I HA 0.318 4.488 4.170 0.000 0.000 0.262 190 I C 1.102 177.030 176.117 -0.314 0.000 1.131 190 I CA 0.143 61.339 61.300 -0.173 0.000 1.453 190 I CB 0.173 38.072 38.000 -0.167 0.000 1.161 190 I HN 0.393 nan 8.210 nan 0.000 0.444 191 H N 0.181 119.252 119.070 0.002 0.000 2.622 191 H HA 0.458 5.014 4.556 0.000 0.000 0.363 191 H C -0.737 174.519 175.328 -0.120 0.000 1.151 191 H CA -0.755 55.276 56.048 -0.029 0.000 1.184 191 H CB 1.928 31.695 29.762 0.008 0.000 1.643 191 H HN -0.166 nan 8.280 nan 0.000 0.531 192 K N 2.328 122.713 120.400 -0.024 0.000 2.426 192 K HA 0.523 4.843 4.320 0.000 0.000 0.254 192 K C -1.675 174.777 176.600 -0.248 0.000 0.936 192 K CA -0.681 55.496 56.287 -0.184 0.000 0.801 192 K CB 1.410 33.846 32.500 -0.106 0.000 1.139 192 K HN 0.345 nan 8.250 nan 0.000 0.424 193 V N 4.735 124.308 119.914 -0.569 0.000 2.357 193 V HA 0.297 4.417 4.120 0.000 0.000 0.284 193 V C -0.515 175.443 176.094 -0.227 0.000 1.018 193 V CA -1.006 61.033 62.300 -0.434 0.000 0.841 193 V CB 1.324 32.640 31.823 -0.845 0.000 0.991 193 V HN 0.791 nan 8.190 nan 0.000 0.437 194 N N 2.766 121.467 118.700 0.003 0.000 2.456 194 N HA 0.512 5.252 4.740 0.000 0.000 0.288 194 N C -0.601 175.005 175.510 0.160 0.000 1.059 194 N CA -0.255 52.824 53.050 0.048 0.000 0.946 194 N CB 2.015 40.519 38.487 0.028 0.000 1.150 194 N HN 0.579 nan 8.380 nan 0.000 0.479 195 S N 1.882 117.663 115.700 0.135 0.000 2.532 195 S HA 0.619 5.089 4.470 0.000 0.000 0.299 195 S C -0.495 174.084 174.600 -0.035 0.000 1.105 195 S CA -0.735 57.516 58.200 0.086 0.000 1.018 195 S CB 1.750 65.176 63.200 0.376 0.000 1.021 195 S HN 0.531 nan 8.310 nan 0.000 0.483 196 M N 3.291 122.776 119.600 -0.192 0.000 2.534 196 M HA 0.553 5.033 4.480 0.000 0.000 0.280 196 M C -2.339 173.794 176.300 -0.279 0.000 1.217 196 M CA -0.605 54.597 55.300 -0.163 0.000 0.893 196 M CB 1.905 34.437 32.600 -0.113 0.000 1.730 196 M HN 0.549 nan 8.290 nan 0.000 0.483 197 V N 3.285 122.998 119.914 -0.335 0.000 2.487 197 V HA 0.891 5.011 4.120 0.000 0.000 0.298 197 V C -0.759 175.182 176.094 -0.254 0.000 1.028 197 V CA -0.225 61.745 62.300 -0.551 0.000 0.860 197 V CB 1.549 32.583 31.823 -1.314 0.000 0.991 197 V HN 0.998 nan 8.190 nan 0.000 0.427 198 A N 7.151 129.851 122.820 -0.200 0.000 2.260 198 A HA 0.811 5.131 4.320 0.000 0.000 0.314 198 A C -0.979 176.576 177.584 -0.048 0.000 1.257 198 A CA -0.413 51.557 52.037 -0.113 0.000 0.871 198 A CB 0.389 19.336 19.000 -0.089 0.000 1.166 198 A HN 1.380 nan 8.150 nan 0.000 0.522 199 Y N 0.471 120.693 120.300 -0.129 0.000 2.462 199 Y HA 0.679 5.229 4.550 0.000 0.000 0.346 199 Y C -0.237 175.640 175.900 -0.037 0.000 0.976 199 Y CA -1.272 56.777 58.100 -0.085 0.000 1.044 199 Y CB 1.373 39.775 38.460 -0.097 0.000 1.230 199 Y HN 0.600 nan 8.280 nan 0.000 0.455 200 K N 4.070 124.499 120.400 0.047 0.000 2.322 200 K HA 0.302 4.622 4.320 0.000 0.000 0.283 200 K C -0.685 175.945 176.600 0.050 0.000 1.042 200 K CA -0.557 55.728 56.287 -0.004 0.000 0.958 200 K CB 0.480 33.004 32.500 0.040 0.000 0.984 200 K HN 0.729 nan 8.250 nan 0.000 0.473 201 I N 7.077 127.634 120.570 -0.021 0.000 2.452 201 I HA 0.147 4.317 4.170 0.000 0.000 0.287 201 I C -1.787 174.357 176.117 0.045 0.000 1.079 201 I CA -2.517 58.803 61.300 0.034 0.000 1.387 201 I CB 0.209 38.201 38.000 -0.013 0.000 1.404 201 I HN 0.593 nan 8.210 nan 0.000 0.522 202 P HA 0.280 nan 4.420 nan 0.000 0.277 202 P C -0.372 176.949 177.300 0.035 0.000 1.276 202 P CA -0.401 62.729 63.100 0.051 0.000 0.788 202 P CB 0.716 32.450 31.700 0.058 0.000 1.114 203 V N 0.727 120.659 119.914 0.029 0.000 2.834 203 V HA 0.253 4.373 4.120 0.000 0.000 0.313 203 V C 0.518 176.625 176.094 0.021 0.000 1.060 203 V CA -0.626 61.686 62.300 0.021 0.000 0.989 203 V CB 1.192 33.026 31.823 0.018 0.000 1.041 203 V HN 0.417 nan 8.190 nan 0.000 0.459 204 N N 3.445 122.155 118.700 0.017 0.000 2.968 204 N HA 0.189 4.929 4.740 0.000 0.000 0.271 204 N C -0.643 174.875 175.510 0.013 0.000 1.174 204 N CA -0.205 52.854 53.050 0.015 0.000 1.096 204 N CB 0.007 38.502 38.487 0.013 0.000 1.403 204 N HN 0.849 nan 8.380 nan 0.000 0.522 205 D N 0.000 120.408 120.400 0.014 0.000 6.856 205 D HA 0.000 4.640 4.640 0.000 0.000 0.175 205 D CA 0.000 54.007 54.000 0.012 0.000 0.868 205 D CB 0.000 40.808 40.800 0.013 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683