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 3lvf_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASC DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTIHAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 V N 2.369 122.255 119.914 -0.047 0.000 2.529 3 V HA 0.125 4.242 4.120 -0.004 0.000 0.292 3 V C 0.505 176.560 176.094 -0.065 0.000 1.028 3 V CA 0.392 62.660 62.300 -0.054 0.000 1.074 3 V CB 0.465 32.254 31.823 -0.057 0.000 0.958 3 V HN 0.686 nan 8.190 nan 0.000 0.481 4 K N 4.412 124.770 120.400 -0.068 0.000 2.284 4 K HA 0.471 4.789 4.320 -0.004 0.000 0.287 4 K C -0.753 175.774 176.600 -0.122 0.000 1.081 4 K CA -0.312 55.925 56.287 -0.082 0.000 0.910 4 K CB 1.224 33.683 32.500 -0.068 0.000 1.088 4 K HN 0.487 nan 8.250 nan 0.000 0.478 5 V N 2.278 122.118 119.914 -0.124 0.000 2.483 5 V HA 0.556 4.674 4.120 -0.004 0.000 0.295 5 V C -0.128 175.850 176.094 -0.194 0.000 1.035 5 V CA -0.926 61.283 62.300 -0.152 0.000 0.896 5 V CB 1.544 33.307 31.823 -0.100 0.000 0.986 5 V HN 0.848 nan 8.190 nan 0.000 0.447 6 A N 5.348 127.974 122.820 -0.322 0.000 2.342 6 A HA 0.886 5.204 4.320 -0.004 0.000 0.323 6 A C -0.788 176.679 177.584 -0.195 0.000 1.125 6 A CA -0.585 51.218 52.037 -0.390 0.000 0.785 6 A CB 0.859 19.210 19.000 -1.082 0.000 1.221 6 A HN 0.772 nan 8.150 nan 0.000 0.463 7 I N 2.233 122.806 120.570 0.006 0.000 2.330 7 I HA 0.201 4.368 4.170 -0.004 0.000 0.289 7 I C -0.260 175.986 176.117 0.214 0.000 1.001 7 I CA -0.504 60.877 61.300 0.136 0.000 1.193 7 I CB 1.542 39.724 38.000 0.303 0.000 1.345 7 I HN 0.643 nan 8.210 nan 0.000 0.461 8 N N 5.003 123.819 118.700 0.193 0.000 2.439 8 N HA 0.529 5.266 4.740 -0.004 0.000 0.249 8 N C -0.123 175.554 175.510 0.279 0.000 1.003 8 N CA 0.326 53.546 53.050 0.284 0.000 0.942 8 N CB 1.024 39.694 38.487 0.306 0.000 1.115 8 N HN 0.834 nan 8.380 nan 0.000 0.505 9 G N 3.039 112.022 108.800 0.306 0.000 3.081 9 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.603 9 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.603 9 G C -0.574 174.531 174.900 0.343 0.000 1.106 9 G CA -0.777 44.504 45.100 0.302 0.000 1.001 9 G HN 0.504 nan 8.290 nan 0.000 0.445 10 F N 3.656 123.688 119.950 0.136 0.000 2.871 10 F HA 0.499 5.023 4.527 -0.005 0.000 0.317 10 F C 1.271 177.115 175.800 0.074 0.000 1.193 10 F CA -0.094 57.964 58.000 0.097 0.000 1.311 10 F CB -0.155 38.887 39.000 0.070 0.000 1.380 10 F HN 0.610 nan 8.300 nan 0.000 0.557 11 G N 0.897 109.738 108.800 0.068 0.000 2.630 11 G HA2 0.134 4.091 3.960 -0.004 0.000 0.223 11 G HA3 0.134 4.091 3.960 -0.004 0.000 0.223 11 G C 1.152 176.012 174.900 -0.067 0.000 1.434 11 G CA -0.352 44.758 45.100 0.016 0.000 1.057 11 G HN 0.110 nan 8.290 nan 0.000 0.570 12 R N -0.706 119.786 120.500 -0.012 0.000 2.080 12 R HA -0.066 4.272 4.340 -0.004 0.000 0.236 12 R C 2.446 178.744 176.300 -0.002 0.000 1.137 12 R CA 0.956 57.046 56.100 -0.018 0.000 0.943 12 R CB -0.985 29.324 30.300 0.014 0.000 0.846 12 R HN 0.408 nan 8.270 nan 0.000 0.431 13 I N -0.115 120.486 120.570 0.052 0.000 2.286 13 I HA -0.081 4.087 4.170 -0.004 0.000 0.245 13 I C 2.431 178.600 176.117 0.086 0.000 1.104 13 I CA 1.392 62.756 61.300 0.107 0.000 1.397 13 I CB -1.879 36.228 38.000 0.178 0.000 1.072 13 I HN 0.207 nan 8.210 nan 0.000 0.417 14 G N 1.202 110.045 108.800 0.072 0.000 2.446 14 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.217 14 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.217 14 G C 1.896 176.784 174.900 -0.021 0.000 1.168 14 G CA 0.468 45.632 45.100 0.107 0.000 0.771 14 G HN 0.324 nan 8.290 nan 0.000 0.551 15 R N -0.266 120.012 120.500 -0.369 0.000 2.092 15 R HA 0.144 4.482 4.340 -0.004 0.000 0.231 15 R C 2.639 178.871 176.300 -0.114 0.000 1.119 15 R CA 0.693 56.432 56.100 -0.602 0.000 0.970 15 R CB -0.423 29.398 30.300 -0.797 0.000 0.864 15 R HN 0.332 nan 8.270 nan 0.000 0.440 16 L N 0.192 121.392 121.223 -0.038 0.000 2.156 16 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 16 L C 2.680 179.608 176.870 0.096 0.000 1.095 16 L CA 0.886 55.755 54.840 0.048 0.000 0.770 16 L CB -0.586 41.499 42.059 0.043 0.000 0.914 16 L HN 0.214 nan 8.230 nan 0.000 0.439 17 A N 0.190 123.073 122.820 0.105 0.000 1.883 17 A HA -0.285 4.032 4.320 -0.004 0.000 0.217 17 A C 2.184 179.859 177.584 0.152 0.000 1.186 17 A CA 1.592 53.694 52.037 0.108 0.000 0.624 17 A CB -0.883 18.186 19.000 0.116 0.000 0.822 17 A HN 0.382 nan 8.150 nan 0.000 0.444 18 F N 0.555 120.564 119.950 0.098 0.000 2.095 18 F HA -0.233 4.293 4.527 -0.003 0.000 0.298 18 F C 2.520 178.410 175.800 0.149 0.000 1.104 18 F CA 2.162 60.257 58.000 0.158 0.000 1.232 18 F CB -0.172 38.997 39.000 0.282 0.000 0.987 18 F HN 0.120 nan 8.300 nan 0.000 0.475 19 R N -0.390 120.338 120.500 0.380 0.000 2.083 19 R HA -0.220 4.118 4.340 -0.004 0.000 0.237 19 R C 2.338 178.725 176.300 0.145 0.000 1.137 19 R CA 1.796 58.105 56.100 0.349 0.000 0.951 19 R CB -0.474 30.008 30.300 0.303 0.000 0.851 19 R HN 0.173 nan 8.270 nan 0.000 0.434 20 R N 1.025 121.569 120.500 0.074 0.000 2.092 20 R HA -0.020 4.318 4.340 -0.004 0.000 0.231 20 R C 2.013 178.290 176.300 -0.039 0.000 1.119 20 R CA 1.161 57.264 56.100 0.005 0.000 0.970 20 R CB -0.318 29.976 30.300 -0.011 0.000 0.864 20 R HN 0.184 nan 8.270 nan 0.000 0.440 21 I N 0.816 121.347 120.570 -0.064 0.000 2.361 21 I HA -0.274 3.894 4.170 -0.004 0.000 0.251 21 I C 1.649 177.683 176.117 -0.137 0.000 1.133 21 I CA 0.934 62.162 61.300 -0.120 0.000 1.413 21 I CB -0.212 37.691 38.000 -0.161 0.000 1.073 21 I HN 0.227 nan 8.210 nan 0.000 0.424 22 Q N 0.668 120.390 119.800 -0.130 0.000 2.368 22 Q HA -0.202 4.136 4.340 -0.004 0.000 0.210 22 Q C 1.386 177.351 176.000 -0.057 0.000 0.982 22 Q CA 1.255 57.010 55.803 -0.081 0.000 0.884 22 Q CB -0.360 28.395 28.738 0.029 0.000 0.933 22 Q HN 0.628 nan 8.270 nan 0.000 0.460 23 E N -0.171 119.994 120.200 -0.057 0.000 2.474 23 E HA 0.116 4.464 4.350 -0.004 0.000 0.195 23 E C -0.460 176.104 176.600 -0.060 0.000 1.039 23 E CA -0.109 56.258 56.400 -0.056 0.000 0.881 23 E CB 0.973 30.640 29.700 -0.054 0.000 0.970 23 E HN -0.066 nan 8.360 nan 0.000 0.486 24 V N 2.333 122.206 119.914 -0.068 0.000 2.350 24 V HA 0.161 4.278 4.120 -0.004 0.000 0.285 24 V C -0.361 175.697 176.094 -0.061 0.000 1.014 24 V CA -0.845 61.414 62.300 -0.067 0.000 0.831 24 V CB 1.431 33.207 31.823 -0.079 0.000 1.000 24 V HN 0.033 nan 8.190 nan 0.000 0.433 25 E N 2.960 123.130 120.200 -0.049 0.000 2.344 25 E HA 0.493 4.840 4.350 -0.004 0.000 0.270 25 E C 1.153 177.728 176.600 -0.042 0.000 1.021 25 E CA 1.236 57.610 56.400 -0.042 0.000 0.887 25 E CB 0.780 30.460 29.700 -0.033 0.000 0.997 25 E HN 0.970 nan 8.360 nan 0.000 0.429 26 G N 2.093 110.867 108.800 -0.043 0.000 2.194 26 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.236 26 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.236 26 G C -0.296 174.573 174.900 -0.051 0.000 0.987 26 G CA -0.355 44.720 45.100 -0.042 0.000 0.635 26 G HN 0.318 nan 8.290 nan 0.000 0.520 27 L N 0.856 122.042 121.223 -0.062 0.000 2.313 27 L HA 0.792 5.130 4.340 -0.004 0.000 0.283 27 L C -0.080 176.736 176.870 -0.089 0.000 1.013 27 L CA -0.685 54.110 54.840 -0.075 0.000 0.816 27 L CB 1.985 43.995 42.059 -0.081 0.000 1.236 27 L HN 0.298 nan 8.230 nan 0.000 0.419 28 E N 2.331 122.477 120.200 -0.090 0.000 2.274 28 E HA 0.442 4.789 4.350 -0.004 0.000 0.269 28 E C -1.626 174.914 176.600 -0.099 0.000 0.891 28 E CA -0.618 55.722 56.400 -0.100 0.000 0.784 28 E CB 2.031 31.688 29.700 -0.071 0.000 1.225 28 E HN 0.289 nan 8.360 nan 0.000 0.412 29 V N 5.553 125.392 119.914 -0.126 0.000 2.427 29 V HA 0.054 4.171 4.120 -0.004 0.000 0.268 29 V C 1.191 177.281 176.094 -0.007 0.000 1.046 29 V CA 0.002 62.273 62.300 -0.049 0.000 0.970 29 V CB 0.802 32.639 31.823 0.023 0.000 1.001 29 V HN 0.684 nan 8.190 nan 0.000 0.476 30 V N 2.079 121.979 119.914 -0.023 0.000 3.431 30 V HA 0.698 4.815 4.120 -0.004 0.000 0.253 30 V C 0.686 176.782 176.094 0.003 0.000 1.184 30 V CA 0.740 63.030 62.300 -0.017 0.000 1.104 30 V CB 0.123 31.937 31.823 -0.015 0.000 0.799 30 V HN 0.818 nan 8.190 nan 0.000 0.462 31 A N -0.420 122.413 122.820 0.022 0.000 2.572 31 A HA 0.857 5.175 4.320 -0.004 0.000 0.295 31 A C -1.193 176.457 177.584 0.110 0.000 1.072 31 A CA -0.463 51.648 52.037 0.124 0.000 0.691 31 A CB 2.346 21.574 19.000 0.379 0.000 1.291 31 A HN 0.420 nan 8.150 nan 0.000 0.404 32 V N 1.250 121.250 119.914 0.142 0.000 2.841 32 V HA 0.586 4.704 4.120 -0.004 0.000 0.310 32 V C -0.813 175.453 176.094 0.286 0.000 1.090 32 V CA -0.712 61.658 62.300 0.116 0.000 0.930 32 V CB 2.316 33.990 31.823 -0.247 0.000 1.014 32 V HN 0.976 nan 8.190 nan 0.000 0.425 33 N N 2.392 121.291 118.700 0.330 0.000 2.296 33 N HA 0.589 5.327 4.740 -0.004 0.000 0.294 33 N C -1.289 174.371 175.510 0.250 0.000 1.033 33 N CA -0.353 52.894 53.050 0.327 0.000 0.839 33 N CB 2.037 40.749 38.487 0.374 0.000 1.395 33 N HN 0.865 nan 8.380 nan 0.000 0.479 34 D N 1.995 122.512 120.400 0.195 0.000 2.921 34 D HA 0.355 4.992 4.640 -0.004 0.000 0.329 34 D C -0.940 175.433 176.300 0.122 0.000 1.293 34 D CA -0.299 53.806 54.000 0.176 0.000 0.964 34 D CB 1.070 41.988 40.800 0.197 0.000 1.435 34 D HN 0.442 nan 8.370 nan 0.000 0.548 35 L N 1.269 122.551 121.223 0.098 0.000 3.096 35 L HA 0.315 4.652 4.340 -0.004 0.000 0.272 35 L C 0.274 177.175 176.870 0.052 0.000 1.311 35 L CA 0.014 54.890 54.840 0.059 0.000 0.943 35 L CB 1.140 43.218 42.059 0.031 0.000 1.348 35 L HN 0.206 nan 8.230 nan 0.000 0.562 36 T N -1.666 112.923 114.554 0.059 0.000 2.671 36 T HA 0.243 4.591 4.350 -0.004 0.000 0.300 36 T C -1.696 173.026 174.700 0.037 0.000 1.238 36 T CA -0.651 61.477 62.100 0.047 0.000 1.020 36 T CB 1.639 70.542 68.868 0.059 0.000 1.503 36 T HN 0.358 nan 8.240 nan 0.000 0.497 37 D N 0.776 121.192 120.400 0.026 0.000 2.348 37 D HA 0.224 4.862 4.640 -0.004 0.000 0.249 37 D C -0.050 176.261 176.300 0.018 0.000 1.110 37 D CA -0.423 53.586 54.000 0.015 0.000 0.967 37 D CB 0.901 41.705 40.800 0.006 0.000 1.139 37 D HN 0.439 nan 8.370 nan 0.000 0.466 38 D N 0.219 120.627 120.400 0.015 0.000 2.178 38 D HA -0.128 4.510 4.640 -0.004 0.000 0.202 38 D C 1.263 177.563 176.300 -0.000 0.000 0.974 38 D CA 0.874 54.891 54.000 0.029 0.000 0.841 38 D CB -0.087 40.743 40.800 0.050 0.000 0.953 38 D HN 0.402 nan 8.370 nan 0.000 0.478 39 D N 0.267 120.669 120.400 0.003 0.000 2.123 39 D HA -0.149 4.489 4.640 -0.004 0.000 0.196 39 D C 1.988 178.295 176.300 0.011 0.000 0.992 39 D CA 0.681 54.683 54.000 0.002 0.000 0.833 39 D CB -0.224 40.575 40.800 -0.003 0.000 0.954 39 D HN 0.136 nan 8.370 nan 0.000 0.455 40 M N 0.357 119.963 119.600 0.010 0.000 2.086 40 M HA -0.088 4.390 4.480 -0.004 0.000 0.261 40 M C 1.980 178.308 176.300 0.048 0.000 1.067 40 M CA 1.270 56.592 55.300 0.037 0.000 1.116 40 M CB -0.425 32.195 32.600 0.032 0.000 1.348 40 M HN -0.050 nan 8.290 nan 0.000 0.407 41 L N -0.464 120.761 121.223 0.004 0.000 2.012 41 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 41 L C 2.561 179.287 176.870 -0.240 0.000 1.073 41 L CA 1.360 56.185 54.840 -0.025 0.000 0.748 41 L CB -1.269 40.728 42.059 -0.103 0.000 0.891 41 L HN 0.447 nan 8.230 nan 0.000 0.431 42 A N -0.746 121.850 122.820 -0.373 0.000 1.902 42 A HA -0.286 4.032 4.320 -0.004 0.000 0.217 42 A C 2.108 179.563 177.584 -0.215 0.000 1.181 42 A CA 1.896 53.653 52.037 -0.467 0.000 0.623 42 A CB -0.836 17.985 19.000 -0.299 0.000 0.818 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 H N -0.158 118.839 119.070 -0.122 0.000 2.353 43 H HA 0.022 4.576 4.556 -0.003 0.000 0.300 43 H C 1.671 177.014 175.328 0.024 0.000 1.090 43 H CA 1.937 57.994 56.048 0.015 0.000 1.327 43 H CB -0.194 29.606 29.762 0.063 0.000 1.383 43 H HN 0.361 nan 8.280 nan 0.000 0.508 44 L N -0.311 120.926 121.223 0.023 0.000 2.291 44 L HA -0.073 4.265 4.340 -0.004 0.000 0.214 44 L C 2.154 178.915 176.870 -0.183 0.000 1.120 44 L CA 0.311 55.124 54.840 -0.046 0.000 0.799 44 L CB -0.180 41.877 42.059 -0.003 0.000 0.925 44 L HN 0.316 nan 8.230 nan 0.000 0.446 45 L N -0.107 120.956 121.223 -0.267 0.000 2.044 45 L HA -0.127 4.211 4.340 -0.004 0.000 0.205 45 L C 2.432 179.089 176.870 -0.355 0.000 1.075 45 L CA 1.740 56.346 54.840 -0.390 0.000 0.747 45 L CB -0.396 41.338 42.059 -0.542 0.000 0.903 45 L HN 0.032 nan 8.230 nan 0.000 0.435 46 K N -1.238 118.928 120.400 -0.389 0.000 2.026 46 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 46 K C -0.290 175.986 176.600 -0.539 0.000 1.048 46 K CA 1.329 57.328 56.287 -0.480 0.000 0.929 46 K CB -0.205 31.849 32.500 -0.744 0.000 0.713 46 K HN 0.178 nan 8.250 nan 0.000 0.439 47 Y N 0.265 120.441 120.300 -0.207 0.000 2.335 47 Y HA 0.290 4.840 4.550 -0.001 0.000 0.338 47 Y C -0.559 175.268 175.900 -0.122 0.000 0.977 47 Y CA -1.399 56.594 58.100 -0.178 0.000 1.114 47 Y CB 1.498 39.774 38.460 -0.307 0.000 1.182 47 Y HN -0.089 nan 8.280 nan 0.000 0.463 48 D N 1.564 122.013 120.400 0.083 0.000 2.686 48 D HA 0.179 4.817 4.640 -0.004 0.000 0.249 48 D C 0.360 176.684 176.300 0.041 0.000 1.260 48 D CA -0.162 53.860 54.000 0.035 0.000 0.910 48 D CB 2.149 42.955 40.800 0.010 0.000 1.323 48 D HN 0.595 nan 8.370 nan 0.000 0.561 49 T N 2.894 117.467 114.554 0.032 0.000 2.635 49 T HA -0.137 4.211 4.350 -0.004 0.000 0.267 49 T C 1.780 176.487 174.700 0.012 0.000 1.040 49 T CA 1.254 63.370 62.100 0.026 0.000 1.156 49 T CB 0.104 68.988 68.868 0.026 0.000 0.863 49 T HN 0.451 nan 8.240 nan 0.000 0.430 50 M N 0.249 119.847 119.600 -0.002 0.000 2.534 50 M HA 0.202 4.679 4.480 -0.004 0.000 0.263 50 M C 1.833 178.125 176.300 -0.012 0.000 1.152 50 M CA 0.891 56.181 55.300 -0.017 0.000 1.145 50 M CB -0.474 32.102 32.600 -0.040 0.000 1.333 50 M HN 0.143 nan 8.290 nan 0.000 0.477 51 Q N 0.376 120.174 119.800 -0.003 0.000 2.356 51 Q HA 0.350 4.688 4.340 -0.004 0.000 0.205 51 Q C 0.825 176.832 176.000 0.011 0.000 0.901 51 Q CA 0.526 56.331 55.803 0.002 0.000 0.938 51 Q CB 0.696 29.439 28.738 0.007 0.000 1.081 51 Q HN 0.563 nan 8.270 nan 0.000 0.517 52 G N 1.815 110.626 108.800 0.019 0.000 2.757 52 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.638 52 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.638 52 G C -0.878 174.044 174.900 0.038 0.000 1.344 52 G CA -0.795 44.321 45.100 0.027 0.000 0.855 52 G HN 0.250 nan 8.290 nan 0.000 0.537 53 R N -0.799 119.723 120.500 0.035 0.000 2.590 53 R HA 0.344 4.682 4.340 -0.004 0.000 0.274 53 R C 0.571 176.883 176.300 0.021 0.000 1.061 53 R CA -0.235 55.870 56.100 0.009 0.000 1.081 53 R CB 0.321 30.623 30.300 0.003 0.000 0.984 53 R HN 0.495 nan 8.270 nan 0.000 0.448 54 F N 2.445 122.311 119.950 -0.139 0.000 2.572 54 F HA -0.093 4.432 4.527 -0.004 0.000 0.370 54 F C 1.665 177.425 175.800 -0.068 0.000 1.103 54 F CA 0.451 58.397 58.000 -0.089 0.000 1.286 54 F CB 0.779 39.716 39.000 -0.104 0.000 1.105 54 F HN 0.696 nan 8.300 nan 0.000 0.583 55 T N 2.323 116.449 114.554 -0.714 0.000 2.674 55 T HA 0.071 4.418 4.350 -0.004 0.000 0.265 55 T C 1.400 175.816 174.700 -0.473 0.000 1.039 55 T CA 0.771 62.567 62.100 -0.507 0.000 1.150 55 T CB -1.135 67.474 68.868 -0.432 0.000 0.864 55 T HN 0.664 nan 8.240 nan 0.000 0.427 56 G N 1.765 110.093 108.800 -0.786 0.000 2.485 56 G HA2 0.473 4.430 3.960 -0.004 0.000 0.260 56 G HA3 0.473 4.430 3.960 -0.004 0.000 0.260 56 G C -0.496 174.463 174.900 0.099 0.000 1.459 56 G CA -0.611 44.349 45.100 -0.233 0.000 1.060 56 G HN 0.768 nan 8.290 nan 0.000 0.546 57 E N -1.497 118.839 120.200 0.226 0.000 2.238 57 E HA 0.547 4.895 4.350 -0.004 0.000 0.267 57 E C -1.546 175.190 176.600 0.226 0.000 0.887 57 E CA -0.833 55.686 56.400 0.198 0.000 0.769 57 E CB 2.397 32.158 29.700 0.102 0.000 1.187 57 E HN 0.150 nan 8.360 nan 0.000 0.416 58 V N 1.612 121.605 119.914 0.131 0.000 2.495 58 V HA 0.406 4.524 4.120 -0.004 0.000 0.298 58 V C -0.351 175.777 176.094 0.056 0.000 1.031 58 V CA -0.711 61.629 62.300 0.068 0.000 0.871 58 V CB 1.481 33.242 31.823 -0.103 0.000 0.988 58 V HN 0.811 nan 8.190 nan 0.000 0.432 59 E N 3.000 123.255 120.200 0.092 0.000 2.246 59 E HA 0.524 4.871 4.350 -0.004 0.000 0.266 59 E C -1.444 175.219 176.600 0.104 0.000 0.880 59 E CA -0.615 55.833 56.400 0.079 0.000 0.762 59 E CB 2.369 32.112 29.700 0.073 0.000 1.180 59 E HN 0.491 nan 8.360 nan 0.000 0.416 60 V N 4.954 124.915 119.914 0.078 0.000 2.521 60 V HA 0.139 4.257 4.120 -0.004 0.000 0.286 60 V C 0.718 176.849 176.094 0.062 0.000 1.034 60 V CA 0.014 62.366 62.300 0.086 0.000 1.045 60 V CB 0.401 32.255 31.823 0.052 0.000 0.974 60 V HN 0.520 nan 8.190 nan 0.000 0.480 61 V N 1.724 121.671 119.914 0.055 0.000 3.221 61 V HA 0.624 4.742 4.120 -0.004 0.000 0.305 61 V C 1.000 177.090 176.094 -0.007 0.000 1.263 61 V CA -0.291 62.019 62.300 0.017 0.000 1.048 61 V CB 1.491 33.316 31.823 0.005 0.000 1.203 61 V HN 0.554 nan 8.190 nan 0.000 0.476 62 D N 1.219 121.606 120.400 -0.022 0.000 2.077 62 D HA -0.026 4.611 4.640 -0.004 0.000 0.193 62 D C 1.909 178.169 176.300 -0.067 0.000 0.989 62 D CA 2.625 56.604 54.000 -0.035 0.000 0.831 62 D CB -0.749 40.034 40.800 -0.029 0.000 0.979 62 D HN 0.849 nan 8.370 nan 0.000 0.449 63 G N -1.793 106.952 108.800 -0.092 0.000 2.484 63 G HA2 0.287 4.244 3.960 -0.004 0.000 0.218 63 G HA3 0.287 4.244 3.960 -0.004 0.000 0.218 63 G C 0.911 175.674 174.900 -0.227 0.000 1.130 63 G CA 1.098 46.104 45.100 -0.157 0.000 0.784 63 G HN 0.665 nan 8.290 nan 0.000 0.543 64 G N -0.588 108.111 108.800 -0.169 0.000 2.445 64 G HA2 0.399 4.357 3.960 -0.004 0.000 0.104 64 G HA3 0.399 4.357 3.960 -0.004 0.000 0.104 64 G C -0.684 174.222 174.900 0.009 0.000 0.958 64 G CA -0.031 44.972 45.100 -0.161 0.000 1.324 64 G HN 0.772 nan 8.290 nan 0.000 0.549 65 F N -0.358 119.517 119.950 -0.125 0.000 2.645 65 F HA 0.902 5.428 4.527 -0.002 0.000 0.310 65 F C -0.760 175.007 175.800 -0.055 0.000 1.102 65 F CA -1.412 56.531 58.000 -0.095 0.000 0.952 65 F CB 1.886 40.808 39.000 -0.131 0.000 1.326 65 F HN 0.446 nan 8.300 nan 0.000 0.456 66 R N 1.938 122.539 120.500 0.169 0.000 2.343 66 R HA 0.781 5.118 4.340 -0.004 0.000 0.320 66 R C -2.113 174.308 176.300 0.201 0.000 0.956 66 R CA -0.709 55.459 56.100 0.112 0.000 0.836 66 R CB 1.822 32.164 30.300 0.070 0.000 1.151 66 R HN 0.752 nan 8.270 nan 0.000 0.450 67 V N 5.500 125.550 119.914 0.227 0.000 2.378 67 V HA 0.216 4.333 4.120 -0.004 0.000 0.288 67 V C 0.032 176.269 176.094 0.238 0.000 1.016 67 V CA -0.806 61.674 62.300 0.299 0.000 0.840 67 V CB 1.297 33.404 31.823 0.473 0.000 0.994 67 V HN 1.077 nan 8.190 nan 0.000 0.431 68 N N 4.298 123.126 118.700 0.213 0.000 2.716 68 N HA -0.261 4.476 4.740 -0.004 0.000 0.250 68 N C 1.136 176.702 175.510 0.094 0.000 1.033 68 N CA 0.706 53.842 53.050 0.143 0.000 0.727 68 N CB -0.730 37.843 38.487 0.143 0.000 0.950 68 N HN 1.316 nan 8.380 nan 0.000 0.541 69 G N -0.787 108.064 108.800 0.084 0.000 2.490 69 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.214 69 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.214 69 G C 0.037 174.965 174.900 0.047 0.000 1.151 69 G CA 0.308 45.441 45.100 0.055 0.000 0.684 69 G HN 0.359 nan 8.290 nan 0.000 0.518 70 K N 1.829 122.262 120.400 0.055 0.000 2.322 70 K HA 0.450 4.768 4.320 -0.004 0.000 0.283 70 K C -0.055 176.561 176.600 0.026 0.000 1.042 70 K CA -0.076 56.232 56.287 0.035 0.000 0.958 70 K CB 1.031 33.550 32.500 0.032 0.000 0.984 70 K HN 0.440 nan 8.250 nan 0.000 0.473 71 E N 1.562 121.753 120.200 -0.015 0.000 2.283 71 E HA 0.194 4.542 4.350 -0.004 0.000 0.278 71 E C -0.980 175.537 176.600 -0.138 0.000 1.027 71 E CA -0.570 55.788 56.400 -0.071 0.000 0.843 71 E CB 1.455 31.117 29.700 -0.065 0.000 1.062 71 E HN 0.150 nan 8.360 nan 0.000 0.401 72 V N 4.087 123.811 119.914 -0.316 0.000 2.409 72 V HA 0.222 4.340 4.120 -0.004 0.000 0.291 72 V C -0.134 175.639 176.094 -0.535 0.000 1.020 72 V CA -0.875 61.151 62.300 -0.456 0.000 0.848 72 V CB 1.489 32.853 31.823 -0.763 0.000 0.990 72 V HN 0.580 nan 8.190 nan 0.000 0.430 73 K N 2.764 122.978 120.400 -0.311 0.000 2.270 73 K HA 0.532 4.850 4.320 -0.004 0.000 0.276 73 K C 0.206 176.551 176.600 -0.425 0.000 1.023 73 K CA -0.083 55.999 56.287 -0.341 0.000 0.955 73 K CB 1.180 33.581 32.500 -0.165 0.000 0.975 73 K HN 0.860 nan 8.250 nan 0.000 0.471 74 S N 2.087 117.428 115.700 -0.599 0.000 2.536 74 S HA 0.708 5.176 4.470 -0.004 0.000 0.298 74 S C -0.784 173.393 174.600 -0.704 0.000 1.083 74 S CA -0.874 57.068 58.200 -0.430 0.000 0.995 74 S CB 0.728 63.810 63.200 -0.195 0.000 1.058 74 S HN 0.389 nan 8.310 nan 0.000 0.488 75 F N 0.066 120.026 119.950 0.017 0.000 2.675 75 F HA 0.689 5.213 4.527 -0.004 0.000 0.324 75 F C 0.496 176.300 175.800 0.006 0.000 1.106 75 F CA -1.009 56.989 58.000 -0.003 0.000 0.970 75 F CB 2.383 41.359 39.000 -0.039 0.000 1.385 75 F HN 0.574 nan 8.300 nan 0.000 0.489 76 S N 0.788 116.608 115.700 0.200 0.000 2.407 76 S HA 0.218 4.686 4.470 -0.004 0.000 0.166 76 S C -1.202 173.435 174.600 0.062 0.000 1.445 76 S CA -0.525 57.739 58.200 0.106 0.000 1.260 76 S CB 0.019 63.258 63.200 0.065 0.000 1.401 76 S HN 0.349 nan 8.310 nan 0.000 0.379 77 E N 2.843 123.068 120.200 0.042 0.000 2.073 77 E HA 0.225 4.572 4.350 -0.004 0.000 0.269 77 E C -1.909 174.692 176.600 0.002 0.000 0.917 77 E CA -2.104 54.285 56.400 -0.020 0.000 0.757 77 E CB 1.514 31.145 29.700 -0.115 0.000 1.111 77 E HN 0.192 nan 8.360 nan 0.000 0.410 78 P HA -0.130 nan 4.420 nan 0.000 0.218 78 P C 0.301 177.638 177.300 0.062 0.000 1.149 78 P CA 0.911 64.018 63.100 0.011 0.000 0.817 78 P CB 0.450 32.127 31.700 -0.039 0.000 0.785 79 D N -0.337 120.076 120.400 0.022 0.000 2.380 79 D HA 0.330 4.968 4.640 -0.004 0.000 0.230 79 D C 1.159 177.428 176.300 -0.051 0.000 1.154 79 D CA -0.375 53.647 54.000 0.036 0.000 0.859 79 D CB 0.996 41.789 40.800 -0.012 0.000 1.045 79 D HN -0.097 nan 8.370 nan 0.000 0.495 80 A N 2.892 125.672 122.820 -0.068 0.000 2.070 80 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 80 A C 2.034 179.368 177.584 -0.417 0.000 1.159 80 A CA 1.594 53.400 52.037 -0.387 0.000 0.656 80 A CB -0.430 17.993 19.000 -0.961 0.000 0.800 80 A HN 0.589 nan 8.150 nan 0.000 0.453 81 S N -0.507 115.044 115.700 -0.250 0.000 2.507 81 S HA -0.058 4.409 4.470 -0.004 0.000 0.235 81 S C 1.361 175.825 174.600 -0.227 0.000 0.988 81 S CA 1.040 59.119 58.200 -0.201 0.000 0.944 81 S CB -0.104 63.038 63.200 -0.096 0.000 0.762 81 S HN 0.467 nan 8.310 nan 0.000 0.526 82 K N 0.816 121.063 120.400 -0.256 0.000 2.404 82 K HA 0.366 4.683 4.320 -0.004 0.000 0.194 82 K C 0.292 176.646 176.600 -0.410 0.000 1.023 82 K CA -0.106 56.027 56.287 -0.257 0.000 1.094 82 K CB -0.273 32.120 32.500 -0.179 0.000 0.841 82 K HN 0.439 nan 8.250 nan 0.000 0.523 83 L N 3.475 124.315 121.223 -0.639 0.000 2.426 83 L HA 0.087 4.424 4.340 -0.004 0.000 0.271 83 L C -1.733 174.529 176.870 -1.013 0.000 1.169 83 L CA -1.488 52.688 54.840 -1.107 0.000 0.836 83 L CB 0.362 41.338 42.059 -1.805 0.000 1.112 83 L HN -0.125 nan 8.230 nan 0.000 0.465 84 P HA 0.025 nan 4.420 nan 0.000 0.212 84 P C 0.281 177.526 177.300 -0.092 0.000 1.816 84 P CA 0.034 62.873 63.100 -0.435 0.000 0.944 84 P CB -0.260 31.230 31.700 -0.350 0.000 1.896 85 W N 0.561 121.777 121.300 -0.141 0.000 2.436 85 W HA -0.004 4.653 4.660 -0.005 0.000 0.284 85 W C 2.282 178.774 176.519 -0.046 0.000 1.225 85 W CA -0.047 57.252 57.345 -0.077 0.000 1.271 85 W CB -0.141 29.296 29.460 -0.039 0.000 1.114 85 W HN 0.128 nan 8.180 nan 0.000 0.559 86 K N 0.971 121.480 120.400 0.182 0.000 2.057 86 K HA -0.232 4.086 4.320 -0.004 0.000 0.207 86 K C 1.539 178.185 176.600 0.077 0.000 1.049 86 K CA 2.132 58.478 56.287 0.099 0.000 0.931 86 K CB -0.303 32.227 32.500 0.051 0.000 0.714 86 K HN -0.068 nan 8.250 nan 0.000 0.440 87 D N 0.082 120.522 120.400 0.065 0.000 2.144 87 D HA -0.098 4.540 4.640 -0.004 0.000 0.200 87 D C 1.496 177.845 176.300 0.082 0.000 0.978 87 D CA 0.895 54.929 54.000 0.056 0.000 0.833 87 D CB 0.176 40.998 40.800 0.036 0.000 0.961 87 D HN 0.206 nan 8.370 nan 0.000 0.470 88 L N -0.316 120.984 121.223 0.128 0.000 2.592 88 L HA 0.204 4.542 4.340 -0.004 0.000 0.227 88 L C -0.124 176.794 176.870 0.080 0.000 1.127 88 L CA 0.020 54.939 54.840 0.131 0.000 0.884 88 L CB -0.572 41.619 42.059 0.219 0.000 1.065 88 L HN 0.029 nan 8.230 nan 0.000 0.457 89 N N 0.409 119.153 118.700 0.072 0.000 2.725 89 N HA -0.175 4.562 4.740 -0.004 0.000 0.251 89 N C -0.337 175.173 175.510 0.000 0.000 1.031 89 N CA 0.081 53.152 53.050 0.036 0.000 0.720 89 N CB -0.922 37.577 38.487 0.020 0.000 0.930 89 N HN 0.116 nan 8.380 nan 0.000 0.543 90 I N 0.714 121.278 120.570 -0.011 0.000 2.587 90 I HA -0.039 4.129 4.170 -0.004 0.000 0.284 90 I C 1.412 177.462 176.117 -0.111 0.000 1.134 90 I CA 0.463 61.684 61.300 -0.132 0.000 1.410 90 I CB 0.527 38.317 38.000 -0.349 0.000 1.392 90 I HN 0.246 nan 8.210 nan 0.000 0.545 91 D N 5.420 125.751 120.400 -0.116 0.000 2.144 91 D HA 0.028 4.666 4.640 -0.004 0.000 0.207 91 D C 0.353 176.590 176.300 -0.105 0.000 0.970 91 D CA 1.368 55.317 54.000 -0.086 0.000 0.853 91 D CB 0.545 41.302 40.800 -0.071 0.000 1.007 91 D HN 0.272 nan 8.370 nan 0.000 0.469 92 V N 1.372 121.198 119.914 -0.147 0.000 2.686 92 V HA 0.284 4.401 4.120 -0.004 0.000 0.306 92 V C -0.148 175.801 176.094 -0.241 0.000 1.065 92 V CA -0.890 61.319 62.300 -0.152 0.000 0.894 92 V CB 2.757 34.520 31.823 -0.100 0.000 1.004 92 V HN -0.237 nan 8.190 nan 0.000 0.424 93 V N 5.546 125.292 119.914 -0.279 0.000 2.383 93 V HA 0.367 4.485 4.120 -0.004 0.000 0.275 93 V C 0.082 176.031 176.094 -0.241 0.000 1.036 93 V CA -0.409 61.666 62.300 -0.375 0.000 0.889 93 V CB 1.519 32.999 31.823 -0.572 0.000 0.985 93 V HN 0.646 nan 8.190 nan 0.000 0.459 94 L N 4.505 125.633 121.223 -0.159 0.000 2.342 94 L HA 0.343 4.681 4.340 -0.004 0.000 0.285 94 L C 0.364 177.211 176.870 -0.038 0.000 1.095 94 L CA -0.238 54.568 54.840 -0.057 0.000 0.843 94 L CB 0.812 42.878 42.059 0.012 0.000 1.201 94 L HN 0.636 nan 8.230 nan 0.000 0.445 95 E N 3.080 123.261 120.200 -0.030 0.000 2.001 95 E HA 0.169 4.517 4.350 -0.004 0.000 0.279 95 E C -0.504 176.181 176.600 0.142 0.000 1.045 95 E CA -0.329 56.086 56.400 0.025 0.000 0.833 95 E CB 0.453 30.157 29.700 0.007 0.000 1.077 95 E HN 0.541 nan 8.360 nan 0.000 0.397 96 C N 3.264 122.674 119.300 0.183 0.000 2.849 96 C HA 0.166 4.624 4.460 -0.004 0.000 0.271 96 C C 1.663 176.793 174.990 0.234 0.000 1.519 96 C CA 0.253 59.390 59.018 0.198 0.000 1.783 96 C CB -1.153 26.699 27.740 0.187 0.000 2.869 96 C HN 0.826 nan 8.230 nan 0.000 0.527 97 T N -2.570 112.169 114.554 0.308 0.000 3.009 97 T HA 0.279 4.627 4.350 -0.004 0.000 0.258 97 T C 1.813 176.737 174.700 0.373 0.000 1.063 97 T CA 1.561 63.900 62.100 0.400 0.000 1.139 97 T CB -0.109 69.092 68.868 0.554 0.000 0.890 97 T HN 1.033 nan 8.240 nan 0.000 0.471 98 G N 0.523 109.470 108.800 0.246 0.000 2.176 98 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.253 98 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.253 98 G C 0.406 175.209 174.900 -0.162 0.000 0.979 98 G CA 0.224 45.333 45.100 0.014 0.000 0.641 98 G HN 0.552 nan 8.290 nan 0.000 0.530 99 F N -0.659 119.369 119.950 0.130 0.000 2.678 99 F HA 0.467 4.991 4.527 -0.005 0.000 0.305 99 F C 0.986 176.645 175.800 -0.235 0.000 1.090 99 F CA -0.181 57.790 58.000 -0.049 0.000 1.272 99 F CB 0.573 39.511 39.000 -0.104 0.000 1.060 99 F HN 0.211 nan 8.300 nan 0.000 0.576 100 Y N -0.525 119.912 120.300 0.227 0.000 2.634 100 Y HA 0.148 4.696 4.550 -0.004 0.000 0.292 100 Y C 0.954 176.937 175.900 0.138 0.000 0.996 100 Y CA -0.784 57.430 58.100 0.190 0.000 1.165 100 Y CB -0.034 38.577 38.460 0.252 0.000 1.194 100 Y HN -0.106 nan 8.280 nan 0.000 0.585 101 T N -2.728 111.930 114.554 0.174 0.000 3.607 101 T HA 0.300 4.648 4.350 -0.004 0.000 0.225 101 T C -0.493 174.266 174.700 0.098 0.000 0.904 101 T CA -0.166 62.007 62.100 0.122 0.000 0.962 101 T CB -0.329 68.574 68.868 0.060 0.000 1.221 101 T HN 0.303 nan 8.240 nan 0.000 0.641 102 D N -0.412 120.066 120.400 0.129 0.000 2.803 102 D HA 0.234 4.871 4.640 -0.004 0.000 0.218 102 D C 0.757 177.132 176.300 0.126 0.000 1.245 102 D CA -0.836 53.226 54.000 0.104 0.000 0.821 102 D CB 1.760 42.608 40.800 0.081 0.000 1.626 102 D HN -0.011 nan 8.370 nan 0.000 0.487 103 K N 1.678 122.138 120.400 0.099 0.000 2.009 103 K HA -0.181 4.137 4.320 -0.004 0.000 0.210 103 K C 0.590 177.255 176.600 0.109 0.000 1.049 103 K CA 1.634 57.980 56.287 0.099 0.000 0.929 103 K CB 0.011 32.556 32.500 0.074 0.000 0.714 103 K HN 0.480 nan 8.250 nan 0.000 0.440 104 D N 0.441 120.898 120.400 0.095 0.000 2.178 104 D HA -0.098 4.540 4.640 -0.004 0.000 0.202 104 D C 1.830 178.204 176.300 0.123 0.000 0.974 104 D CA 1.060 55.115 54.000 0.092 0.000 0.841 104 D CB 0.109 40.949 40.800 0.067 0.000 0.953 104 D HN 0.287 nan 8.370 nan 0.000 0.478 105 K N 0.663 121.154 120.400 0.151 0.000 2.025 105 K HA 0.009 4.327 4.320 -0.004 0.000 0.207 105 K C 2.112 178.939 176.600 0.378 0.000 1.049 105 K CA 1.003 57.427 56.287 0.229 0.000 0.933 105 K CB -0.035 32.574 32.500 0.180 0.000 0.714 105 K HN -0.026 nan 8.250 nan 0.000 0.438 106 A N 1.168 124.188 122.820 0.334 0.000 2.070 106 A HA -0.209 4.108 4.320 -0.004 0.000 0.220 106 A C 2.021 179.763 177.584 0.264 0.000 1.159 106 A CA 1.300 53.541 52.037 0.340 0.000 0.656 106 A CB -0.395 18.761 19.000 0.260 0.000 0.800 106 A HN 0.234 nan 8.150 nan 0.000 0.453 107 Q N 0.049 119.961 119.800 0.186 0.000 2.368 107 Q HA -0.077 4.261 4.340 -0.004 0.000 0.210 107 Q C 1.854 177.920 176.000 0.110 0.000 0.982 107 Q CA 1.510 57.394 55.803 0.135 0.000 0.884 107 Q CB -0.662 28.137 28.738 0.102 0.000 0.933 107 Q HN 0.615 nan 8.270 nan 0.000 0.460 108 A N -0.170 122.701 122.820 0.086 0.000 1.948 108 A HA -0.255 4.063 4.320 -0.004 0.000 0.220 108 A C 1.745 179.273 177.584 -0.093 0.000 1.177 108 A CA 1.796 53.815 52.037 -0.031 0.000 0.636 108 A CB -0.905 18.055 19.000 -0.066 0.000 0.815 108 A HN 0.604 nan 8.150 nan 0.000 0.449 109 H N -0.556 118.552 119.070 0.064 0.000 2.389 109 H HA -0.055 4.498 4.556 -0.004 0.000 0.299 109 H C 2.112 177.553 175.328 0.188 0.000 1.081 109 H CA 1.501 57.662 56.048 0.188 0.000 1.345 109 H CB -0.194 29.682 29.762 0.190 0.000 1.393 109 H HN 0.392 nan 8.280 nan 0.000 0.520 110 I N 1.248 121.952 120.570 0.223 0.000 2.252 110 I HA -0.184 3.984 4.170 -0.004 0.000 0.245 110 I C 2.048 178.226 176.117 0.102 0.000 1.102 110 I CA 1.045 62.431 61.300 0.143 0.000 1.385 110 I CB -0.963 37.099 38.000 0.104 0.000 1.064 110 I HN 0.256 nan 8.210 nan 0.000 0.414 111 E N 1.228 121.471 120.200 0.072 0.000 2.153 111 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 111 E C 2.238 178.847 176.600 0.014 0.000 0.988 111 E CA 1.258 57.677 56.400 0.032 0.000 0.811 111 E CB -0.135 29.572 29.700 0.011 0.000 0.746 111 E HN 0.487 nan 8.360 nan 0.000 0.466 112 A N 0.074 122.903 122.820 0.015 0.000 2.119 112 A HA 0.148 4.466 4.320 -0.004 0.000 0.217 112 A C 1.817 179.439 177.584 0.063 0.000 1.153 112 A CA 1.176 53.186 52.037 -0.045 0.000 0.692 112 A CB -0.106 18.770 19.000 -0.206 0.000 0.799 112 A HN 0.378 nan 8.150 nan 0.000 0.458 113 G N -2.855 106.031 108.800 0.143 0.000 2.227 113 G HA2 0.232 4.190 3.960 -0.004 0.000 0.168 113 G HA3 0.232 4.190 3.960 -0.004 0.000 0.168 113 G C 0.319 175.322 174.900 0.171 0.000 1.006 113 G CA 0.024 45.209 45.100 0.143 0.000 0.684 113 G HN 1.378 nan 8.290 nan 0.000 0.489 114 A N 0.421 123.380 122.820 0.232 0.000 2.388 114 A HA 0.701 5.018 4.320 -0.004 0.000 0.257 114 A C 1.272 178.892 177.584 0.059 0.000 1.095 114 A CA 0.863 52.965 52.037 0.107 0.000 0.791 114 A CB 0.457 19.492 19.000 0.059 0.000 1.029 114 A HN 0.303 nan 8.150 nan 0.000 0.489 115 K N 0.648 121.053 120.400 0.009 0.000 2.076 115 K HA 0.001 4.318 4.320 -0.004 0.000 0.204 115 K C 0.110 176.714 176.600 0.007 0.000 1.051 115 K CA 1.149 57.441 56.287 0.008 0.000 0.949 115 K CB -0.002 32.493 32.500 -0.008 0.000 0.726 115 K HN 0.652 nan 8.250 nan 0.000 0.443 116 K N 0.377 120.768 120.400 -0.016 0.000 2.508 116 K HA 0.421 4.739 4.320 -0.004 0.000 0.260 116 K C -1.488 175.089 176.600 -0.039 0.000 0.949 116 K CA -0.684 55.595 56.287 -0.013 0.000 0.834 116 K CB 3.145 35.635 32.500 -0.017 0.000 1.365 116 K HN -0.265 nan 8.250 nan 0.000 0.437 117 V N 2.516 122.420 119.914 -0.017 0.000 2.531 117 V HA 0.392 4.510 4.120 -0.004 0.000 0.301 117 V C -1.336 174.749 176.094 -0.014 0.000 1.034 117 V CA -0.894 61.376 62.300 -0.049 0.000 0.865 117 V CB 1.627 33.446 31.823 -0.007 0.000 0.995 117 V HN 0.521 nan 8.190 nan 0.000 0.424 118 L N 6.834 128.039 121.223 -0.030 0.000 2.316 118 L HA 0.649 4.987 4.340 -0.004 0.000 0.280 118 L C -0.494 176.398 176.870 0.037 0.000 1.006 118 L CA 0.097 54.947 54.840 0.016 0.000 0.836 118 L CB 1.079 43.145 42.059 0.012 0.000 1.221 118 L HN 0.546 nan 8.230 nan 0.000 0.418 119 I N 3.661 124.278 120.570 0.078 0.000 2.395 119 I HA 0.211 4.379 4.170 -0.004 0.000 0.289 119 I C 1.009 177.224 176.117 0.164 0.000 1.023 119 I CA -0.126 61.244 61.300 0.116 0.000 1.350 119 I CB 1.521 39.599 38.000 0.130 0.000 1.409 119 I HN 0.799 nan 8.210 nan 0.000 0.507 120 S N 4.741 120.558 115.700 0.195 0.000 2.767 120 S HA 0.602 5.070 4.470 -0.004 0.000 0.253 120 S C 0.110 174.855 174.600 0.242 0.000 1.082 120 S CA -0.256 58.135 58.200 0.319 0.000 1.148 120 S CB -0.346 63.040 63.200 0.311 0.000 0.808 120 S HN 0.765 nan 8.310 nan 0.000 0.466 121 A N 0.777 123.707 122.820 0.182 0.000 2.586 121 A HA 0.783 5.101 4.320 -0.004 0.000 0.290 121 A C -3.308 174.331 177.584 0.092 0.000 1.086 121 A CA -1.693 50.386 52.037 0.071 0.000 0.665 121 A CB 0.190 19.210 19.000 0.034 0.000 1.279 121 A HN 0.284 nan 8.150 nan 0.000 0.423 122 P HA 0.433 nan 4.420 nan 0.000 0.268 122 P C -0.540 176.793 177.300 0.055 0.000 1.208 122 P CA 0.433 63.566 63.100 0.055 0.000 0.777 122 P CB 0.873 32.590 31.700 0.028 0.000 0.875 123 A N 1.135 123.991 122.820 0.060 0.000 2.486 123 A HA 0.643 4.961 4.320 -0.004 0.000 0.300 123 A C -0.180 177.436 177.584 0.053 0.000 1.048 123 A CA -0.460 51.615 52.037 0.063 0.000 0.696 123 A CB 0.784 19.835 19.000 0.085 0.000 1.278 123 A HN 0.526 nan 8.150 nan 0.000 0.405 124 T N -0.212 114.370 114.554 0.047 0.000 2.868 124 T HA 0.729 5.077 4.350 -0.004 0.000 0.292 124 T C 0.697 175.426 174.700 0.048 0.000 1.028 124 T CA 0.358 62.482 62.100 0.040 0.000 1.059 124 T CB 1.181 70.068 68.868 0.032 0.000 0.991 124 T HN 2.650 nan 8.240 nan 0.000 0.531 125 G N 0.782 109.607 108.800 0.041 0.000 2.525 125 G HA2 0.020 3.977 3.960 -0.004 0.000 0.685 125 G HA3 0.020 3.977 3.960 -0.004 0.000 0.685 125 G C -0.931 173.993 174.900 0.041 0.000 1.290 125 G CA -0.481 44.644 45.100 0.043 0.000 0.915 125 G HN 0.941 nan 8.290 nan 0.000 0.548 126 D N 0.590 121.014 120.400 0.040 0.000 2.498 126 D HA 0.473 5.111 4.640 -0.004 0.000 0.229 126 D C 0.343 176.668 176.300 0.041 0.000 1.188 126 D CA 0.255 54.276 54.000 0.036 0.000 1.028 126 D CB -0.643 40.176 40.800 0.032 0.000 1.087 126 D HN 0.896 nan 8.370 nan 0.000 0.510 127 L N -0.410 120.839 121.223 0.043 0.000 2.479 127 L HA 0.627 4.965 4.340 -0.004 0.000 0.255 127 L C -0.493 176.405 176.870 0.046 0.000 1.026 127 L CA -1.155 53.714 54.840 0.048 0.000 0.842 127 L CB 1.022 43.116 42.059 0.059 0.000 1.444 127 L HN -0.255 nan 8.230 nan 0.000 0.409 128 K N 0.096 120.526 120.400 0.050 0.000 2.205 128 K HA 0.664 4.982 4.320 -0.004 0.000 0.279 128 K C -0.775 175.861 176.600 0.060 0.000 1.027 128 K CA -0.479 55.838 56.287 0.050 0.000 0.932 128 K CB 1.286 33.817 32.500 0.052 0.000 1.032 128 K HN 0.719 nan 8.250 nan 0.000 0.466 129 T N 3.797 118.384 114.554 0.055 0.000 2.758 129 T HA 0.392 4.740 4.350 -0.004 0.000 0.285 129 T C -0.275 174.463 174.700 0.064 0.000 0.981 129 T CA -0.624 61.514 62.100 0.064 0.000 0.965 129 T CB 0.410 69.311 68.868 0.056 0.000 0.927 129 T HN 0.257 nan 8.240 nan 0.000 0.448 130 I N 3.853 124.472 120.570 0.082 0.000 2.406 130 I HA 0.393 4.560 4.170 -0.004 0.000 0.290 130 I C -0.287 175.886 176.117 0.092 0.000 0.999 130 I CA -0.980 60.371 61.300 0.086 0.000 1.124 130 I CB 1.736 39.806 38.000 0.116 0.000 1.289 130 I HN 0.306 nan 8.210 nan 0.000 0.441 131 V N 7.007 126.965 119.914 0.073 0.000 2.334 131 V HA 0.270 4.388 4.120 -0.004 0.000 0.281 131 V C -0.001 176.148 176.094 0.092 0.000 1.016 131 V CA -0.754 61.592 62.300 0.077 0.000 0.832 131 V CB 1.367 33.213 31.823 0.039 0.000 0.999 131 V HN 0.497 nan 8.190 nan 0.000 0.439 132 F N 5.998 125.932 119.950 -0.026 0.000 2.607 132 F HA 0.127 4.652 4.527 -0.004 0.000 0.374 132 F C 1.452 177.245 175.800 -0.013 0.000 1.104 132 F CA 0.910 58.862 58.000 -0.081 0.000 1.296 132 F CB 0.220 39.098 39.000 -0.203 0.000 1.085 132 F HN 0.739 nan 8.300 nan 0.000 0.584 133 N N 2.217 120.593 118.700 -0.540 0.000 2.863 133 N HA -0.219 4.519 4.740 -0.004 0.000 0.245 133 N C 0.648 176.103 175.510 -0.091 0.000 1.001 133 N CA 1.548 54.466 53.050 -0.220 0.000 0.901 133 N CB -1.170 37.284 38.487 -0.056 0.000 1.124 133 N HN 0.736 nan 8.380 nan 0.000 0.582 134 T N -0.851 113.654 114.554 -0.082 0.000 3.098 134 T HA 0.093 4.441 4.350 -0.004 0.000 0.246 134 T C 1.109 175.732 174.700 -0.128 0.000 0.983 134 T CA 0.874 62.912 62.100 -0.102 0.000 1.094 134 T CB 0.236 69.052 68.868 -0.087 0.000 1.035 134 T HN 0.447 nan 8.240 nan 0.000 0.456 135 N N 1.179 119.809 118.700 -0.116 0.000 2.301 135 N HA -0.022 4.715 4.740 -0.004 0.000 0.247 135 N C 0.878 176.296 175.510 -0.153 0.000 1.347 135 N CA -0.184 52.783 53.050 -0.139 0.000 0.844 135 N CB -0.697 37.747 38.487 -0.070 0.000 1.332 135 N HN 0.535 nan 8.380 nan 0.000 0.494 136 H N 0.724 119.639 119.070 -0.259 0.000 2.491 136 H HA -0.038 4.516 4.556 -0.004 0.000 0.290 136 H C 1.221 176.440 175.328 -0.182 0.000 1.050 136 H CA 1.044 56.934 56.048 -0.264 0.000 1.309 136 H CB 0.062 29.492 29.762 -0.553 0.000 1.392 136 H HN 0.362 nan 8.280 nan 0.000 0.554 137 Q N 1.346 120.742 119.800 -0.675 0.000 2.437 137 Q HA -0.105 4.232 4.340 -0.004 0.000 0.210 137 Q C 0.996 176.943 176.000 -0.088 0.000 0.972 137 Q CA 0.773 56.374 55.803 -0.337 0.000 0.903 137 Q CB -0.083 28.425 28.738 -0.383 0.000 0.967 137 Q HN 0.447 nan 8.270 nan 0.000 0.486 138 E N 0.976 121.133 120.200 -0.073 0.000 2.274 138 E HA 0.094 4.441 4.350 -0.004 0.000 0.194 138 E C 0.540 177.165 176.600 0.042 0.000 0.996 138 E CA 0.119 56.511 56.400 -0.013 0.000 0.840 138 E CB 0.018 29.708 29.700 -0.018 0.000 0.772 138 E HN 0.425 nan 8.360 nan 0.000 0.491 139 L N 2.062 123.347 121.223 0.103 0.000 2.416 139 L HA -0.013 4.325 4.340 -0.004 0.000 0.272 139 L C 1.014 177.951 176.870 0.111 0.000 1.161 139 L CA -0.048 54.874 54.840 0.137 0.000 0.845 139 L CB 0.466 42.665 42.059 0.234 0.000 1.119 139 L HN -0.015 nan 8.230 nan 0.000 0.464 140 D N -0.429 120.007 120.400 0.060 0.000 2.479 140 D HA 0.162 4.800 4.640 -0.004 0.000 0.216 140 D C 1.122 177.422 176.300 0.001 0.000 1.110 140 D CA 0.477 54.494 54.000 0.027 0.000 0.841 140 D CB 0.856 41.667 40.800 0.019 0.000 1.040 140 D HN 0.663 nan 8.370 nan 0.000 0.505 141 G N 0.216 109.020 108.800 0.007 0.000 2.179 141 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.220 141 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.220 141 G C 1.074 175.973 174.900 -0.002 0.000 0.990 141 G CA 0.540 45.633 45.100 -0.012 0.000 0.646 141 G HN 0.700 nan 8.290 nan 0.000 0.517 142 S N -0.516 115.189 115.700 0.009 0.000 2.535 142 S HA 0.386 4.853 4.470 -0.004 0.000 0.214 142 S C 0.517 175.128 174.600 0.019 0.000 0.980 142 S CA 0.609 58.816 58.200 0.011 0.000 0.907 142 S CB 0.520 63.726 63.200 0.011 0.000 0.790 142 S HN 0.440 nan 8.310 nan 0.000 0.510 143 E N 2.409 122.625 120.200 0.026 0.000 2.384 143 E HA 0.270 4.618 4.350 -0.004 0.000 0.266 143 E C 1.187 177.806 176.600 0.031 0.000 1.012 143 E CA 0.527 56.947 56.400 0.034 0.000 0.901 143 E CB 0.902 30.628 29.700 0.044 0.000 0.967 143 E HN 0.465 nan 8.360 nan 0.000 0.435 144 T N -1.568 113.008 114.554 0.036 0.000 3.034 144 T HA 0.163 4.511 4.350 -0.004 0.000 0.248 144 T C 0.545 175.271 174.700 0.044 0.000 1.040 144 T CA -0.166 61.956 62.100 0.037 0.000 1.107 144 T CB 0.344 69.237 68.868 0.041 0.000 0.932 144 T HN 0.157 nan 8.240 nan 0.000 0.474 145 V N 2.063 122.008 119.914 0.052 0.000 2.577 145 V HA 0.687 4.805 4.120 -0.004 0.000 0.303 145 V C -0.861 175.271 176.094 0.062 0.000 1.042 145 V CA -0.910 61.427 62.300 0.061 0.000 0.872 145 V CB 1.951 33.821 31.823 0.079 0.000 0.998 145 V HN 0.245 nan 8.190 nan 0.000 0.423 146 V N 2.671 122.623 119.914 0.063 0.000 2.876 146 V HA 0.641 4.759 4.120 -0.004 0.000 0.312 146 V C -0.064 176.079 176.094 0.081 0.000 1.085 146 V CA -0.564 61.778 62.300 0.071 0.000 0.945 146 V CB 2.389 34.256 31.823 0.073 0.000 1.017 146 V HN 0.850 nan 8.190 nan 0.000 0.428 147 S N 1.672 117.426 115.700 0.089 0.000 2.489 147 S HA 0.556 5.024 4.470 -0.004 0.000 0.291 147 S C 0.948 175.619 174.600 0.119 0.000 1.151 147 S CA 0.159 58.423 58.200 0.107 0.000 1.082 147 S CB 1.380 64.640 63.200 0.100 0.000 1.019 147 S HN 1.125 nan 8.310 nan 0.000 0.492 148 G N 2.658 111.550 108.800 0.153 0.000 3.181 148 G HA2 0.497 4.455 3.960 -0.004 0.000 0.219 148 G HA3 0.497 4.455 3.960 -0.004 0.000 0.219 148 G C 0.796 175.844 174.900 0.246 0.000 1.182 148 G CA 0.390 45.578 45.100 0.147 0.000 0.791 148 G HN 1.593 nan 8.290 nan 0.000 0.537 149 A N -0.462 122.494 122.820 0.227 0.000 6.088 149 A HA 0.076 4.393 4.320 -0.004 0.000 0.261 149 A C 0.856 178.603 177.584 0.272 0.000 2.138 149 A CA 0.808 52.972 52.037 0.212 0.000 0.708 149 A CB -1.628 17.473 19.000 0.169 0.000 1.068 149 A HN 1.958 nan 8.150 nan 0.000 0.364 150 S N -1.616 114.184 115.700 0.166 0.000 2.704 150 S HA 0.553 5.020 4.470 -0.004 0.000 0.305 150 S C 1.445 176.075 174.600 0.051 0.000 1.107 150 S CA 0.228 58.414 58.200 -0.022 0.000 0.993 150 S CB 0.950 64.133 63.200 -0.028 0.000 1.110 150 S HN 2.421 nan 8.310 nan 0.000 0.534 151 C N 0.141 119.378 119.300 -0.105 0.000 2.413 151 C HA -0.048 4.409 4.460 -0.004 0.000 0.276 151 C C 2.539 177.537 174.990 0.014 0.000 1.236 151 C CA 1.454 60.582 59.018 0.184 0.000 1.735 151 C CB -2.334 25.609 27.740 0.338 0.000 2.031 151 C HN 0.903 nan 8.230 nan 0.000 0.474 152 T N 1.254 115.809 114.554 0.002 0.000 2.746 152 T HA -0.121 4.227 4.350 -0.004 0.000 0.267 152 T C 1.836 176.413 174.700 -0.204 0.000 1.039 152 T CA 2.325 64.293 62.100 -0.219 0.000 1.142 152 T CB -0.753 68.141 68.868 0.042 0.000 0.866 152 T HN 0.720 nan 8.240 nan 0.000 0.444 153 T N 2.490 117.006 114.554 -0.063 0.000 2.788 153 T HA -0.086 4.262 4.350 -0.004 0.000 0.268 153 T C 1.970 176.650 174.700 -0.034 0.000 1.044 153 T CA 0.840 62.921 62.100 -0.031 0.000 1.139 153 T CB -0.339 68.542 68.868 0.022 0.000 0.867 153 T HN 0.410 nan 8.240 nan 0.000 0.454 154 N N 1.248 119.955 118.700 0.011 0.000 2.223 154 N HA -0.096 4.642 4.740 -0.004 0.000 0.185 154 N C 2.227 177.712 175.510 -0.041 0.000 1.016 154 N CA 1.534 54.604 53.050 0.033 0.000 0.863 154 N CB -0.152 38.422 38.487 0.146 0.000 0.983 154 N HN 0.527 nan 8.380 nan 0.000 0.429 155 S N 0.533 116.109 115.700 -0.206 0.000 2.414 155 S HA -0.042 4.426 4.470 -0.004 0.000 0.227 155 S C 1.930 176.456 174.600 -0.124 0.000 1.022 155 S CA 0.313 58.372 58.200 -0.235 0.000 0.958 155 S CB -0.185 62.550 63.200 -0.775 0.000 0.797 155 S HN 0.191 nan 8.310 nan 0.000 0.493 156 L N 1.661 122.799 121.223 -0.142 0.000 2.168 156 L HA 0.478 4.815 4.340 -0.004 0.000 0.203 156 L C 2.624 179.434 176.870 -0.100 0.000 1.078 156 L CA 1.357 56.144 54.840 -0.088 0.000 0.780 156 L CB -1.193 40.821 42.059 -0.075 0.000 0.939 156 L HN 0.288 nan 8.230 nan 0.000 0.451 157 A N 1.227 123.982 122.820 -0.108 0.000 1.873 157 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 157 A C -0.035 177.424 177.584 -0.208 0.000 1.193 157 A CA 2.162 54.127 52.037 -0.119 0.000 0.629 157 A CB -2.281 16.669 19.000 -0.083 0.000 0.826 157 A HN 0.510 nan 8.150 nan 0.000 0.447 158 P HA -0.071 nan 4.420 nan 0.000 0.220 158 P C 1.571 178.453 177.300 -0.696 0.000 1.148 158 P CA 1.392 64.105 63.100 -0.646 0.000 0.803 158 P CB -0.215 30.804 31.700 -1.135 0.000 0.782 159 V N 1.136 120.765 119.914 -0.475 0.000 2.270 159 V HA -0.181 3.937 4.120 -0.004 0.000 0.245 159 V C 2.878 178.936 176.094 -0.060 0.000 1.043 159 V CA 2.235 64.455 62.300 -0.133 0.000 1.014 159 V CB -1.783 30.102 31.823 0.102 0.000 0.645 159 V HN 0.088 nan 8.190 nan 0.000 0.447 160 A N -0.158 122.623 122.820 -0.065 0.000 1.940 160 A HA -0.286 4.032 4.320 -0.004 0.000 0.219 160 A C 2.331 179.893 177.584 -0.038 0.000 1.176 160 A CA 2.317 54.335 52.037 -0.031 0.000 0.631 160 A CB -0.512 18.468 19.000 -0.035 0.000 0.814 160 A HN 0.544 nan 8.150 nan 0.000 0.446 161 K N -0.367 119.983 120.400 -0.085 0.000 2.026 161 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 161 K C 1.806 178.373 176.600 -0.056 0.000 1.048 161 K CA 1.605 57.844 56.287 -0.079 0.000 0.929 161 K CB -0.268 32.162 32.500 -0.116 0.000 0.713 161 K HN 0.223 nan 8.250 nan 0.000 0.439 162 V N 1.760 121.638 119.914 -0.059 0.000 2.343 162 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 162 V C 2.321 178.455 176.094 0.067 0.000 1.051 162 V CA 1.641 63.934 62.300 -0.011 0.000 1.036 162 V CB -0.385 31.445 31.823 0.013 0.000 0.654 162 V HN 0.325 nan 8.190 nan 0.000 0.451 163 L N 0.190 121.485 121.223 0.119 0.000 2.012 163 L HA -0.219 4.118 4.340 -0.004 0.000 0.210 163 L C 2.451 179.440 176.870 0.197 0.000 1.073 163 L CA 2.184 57.169 54.840 0.241 0.000 0.748 163 L CB -0.702 41.440 42.059 0.138 0.000 0.891 163 L HN 0.425 nan 8.230 nan 0.000 0.431 164 N N -0.167 118.580 118.700 0.079 0.000 2.106 164 N HA -0.189 4.549 4.740 -0.004 0.000 0.188 164 N C 1.504 177.018 175.510 0.005 0.000 1.029 164 N CA 1.435 54.511 53.050 0.043 0.000 0.848 164 N CB -0.007 38.486 38.487 0.010 0.000 1.007 164 N HN 0.159 nan 8.380 nan 0.000 0.423 165 D N -0.055 120.327 120.400 -0.030 0.000 2.117 165 D HA -0.109 4.528 4.640 -0.004 0.000 0.197 165 D C 0.922 177.138 176.300 -0.139 0.000 0.987 165 D CA 1.160 55.116 54.000 -0.074 0.000 0.829 165 D CB -0.302 40.450 40.800 -0.081 0.000 0.961 165 D HN 0.378 nan 8.370 nan 0.000 0.460 166 D N -1.667 118.595 120.400 -0.230 0.000 2.327 166 D HA 0.055 4.693 4.640 -0.004 0.000 0.205 166 D C 1.070 176.929 176.300 -0.735 0.000 0.989 166 D CA 0.388 54.057 54.000 -0.552 0.000 0.873 166 D CB 0.134 40.440 40.800 -0.824 0.000 0.955 166 D HN 0.230 nan 8.370 nan 0.000 0.515 167 F N -0.590 119.351 119.950 -0.016 0.000 2.834 167 F HA 0.361 4.886 4.527 -0.004 0.000 0.332 167 F C 0.944 176.739 175.800 -0.009 0.000 1.056 167 F CA 0.047 58.041 58.000 -0.009 0.000 1.178 167 F CB 0.678 39.675 39.000 -0.004 0.000 1.037 167 F HN -0.125 nan 8.300 nan 0.000 0.580 168 G N 2.549 111.426 108.800 0.128 0.000 3.429 168 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.605 168 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.605 168 G C -1.006 173.944 174.900 0.083 0.000 0.973 168 G CA -0.717 44.428 45.100 0.076 0.000 0.774 168 G HN 0.239 nan 8.290 nan 0.000 0.422 169 L N 4.185 125.443 121.223 0.058 0.000 2.313 169 L HA 0.605 4.942 4.340 -0.004 0.000 0.282 169 L C 1.222 178.108 176.870 0.027 0.000 1.092 169 L CA 0.060 54.926 54.840 0.044 0.000 0.831 169 L CB 1.471 43.550 42.059 0.033 0.000 1.159 169 L HN 0.427 nan 8.230 nan 0.000 0.442 170 V N 3.979 123.907 119.914 0.023 0.000 2.341 170 V HA 0.129 4.246 4.120 -0.004 0.000 0.240 170 V C 0.521 176.621 176.094 0.009 0.000 1.035 170 V CA 1.333 63.642 62.300 0.015 0.000 1.033 170 V CB -0.581 31.249 31.823 0.013 0.000 0.678 170 V HN 0.957 nan 8.190 nan 0.000 0.464 171 E N -1.419 118.785 120.200 0.008 0.000 2.409 171 E HA 0.594 4.941 4.350 -0.004 0.000 0.280 171 E C -0.678 175.923 176.600 0.003 0.000 1.079 171 E CA -0.476 55.926 56.400 0.004 0.000 0.840 171 E CB 1.686 31.387 29.700 0.002 0.000 1.309 171 E HN 0.242 nan 8.360 nan 0.000 0.447 172 G N 0.460 109.260 108.800 0.001 0.000 2.646 172 G HA2 0.571 4.529 3.960 -0.004 0.000 0.291 172 G HA3 0.571 4.529 3.960 -0.004 0.000 0.291 172 G C -1.690 173.209 174.900 -0.002 0.000 1.445 172 G CA -0.898 44.202 45.100 -0.000 0.000 0.814 172 G HN 0.363 nan 8.290 nan 0.000 0.495 173 L N 0.992 122.213 121.223 -0.003 0.000 2.381 173 L HA 0.707 5.045 4.340 -0.004 0.000 0.268 173 L C -0.158 176.710 176.870 -0.004 0.000 0.997 173 L CA -0.822 54.016 54.840 -0.004 0.000 0.818 173 L CB 2.467 44.523 42.059 -0.005 0.000 1.310 173 L HN 0.550 nan 8.230 nan 0.000 0.416 174 M N 1.820 121.419 119.600 -0.002 0.000 2.465 174 M HA 0.565 5.043 4.480 -0.004 0.000 0.316 174 M C -1.470 174.832 176.300 0.003 0.000 1.121 174 M CA -0.098 55.202 55.300 -0.001 0.000 0.934 174 M CB 2.253 34.854 32.600 0.002 0.000 1.692 174 M HN 0.534 nan 8.290 nan 0.000 0.444 175 T N 2.231 116.786 114.554 0.002 0.000 2.841 175 T HA 0.324 4.672 4.350 -0.004 0.000 0.285 175 T C -0.774 173.942 174.700 0.027 0.000 0.991 175 T CA -0.385 61.721 62.100 0.011 0.000 0.966 175 T CB 1.543 70.411 68.868 -0.000 0.000 0.962 175 T HN 0.704 nan 8.240 nan 0.000 0.438 176 T N 3.388 117.982 114.554 0.067 0.000 2.749 176 T HA 0.538 4.886 4.350 -0.004 0.000 0.287 176 T C -0.194 174.572 174.700 0.111 0.000 0.970 176 T CA -0.638 61.537 62.100 0.125 0.000 0.980 176 T CB -0.242 68.784 68.868 0.263 0.000 0.924 176 T HN 0.346 nan 8.240 nan 0.000 0.456 177 I N 6.791 127.394 120.570 0.055 0.000 2.308 177 I HA 0.289 4.456 4.170 -0.004 0.000 0.293 177 I C 0.608 176.753 176.117 0.048 0.000 1.078 177 I CA -0.252 61.073 61.300 0.042 0.000 1.292 177 I CB 0.161 38.154 38.000 -0.012 0.000 1.423 177 I HN 0.552 nan 8.210 nan 0.000 0.493 178 H N 5.419 124.490 119.070 0.001 0.000 2.524 178 H HA 0.677 5.230 4.556 -0.004 0.000 0.353 178 H C -0.449 174.868 175.328 -0.017 0.000 1.136 178 H CA -0.912 55.122 56.048 -0.023 0.000 1.193 178 H CB 1.973 31.749 29.762 0.023 0.000 1.558 178 H HN 0.638 nan 8.280 nan 0.000 0.515 179 A N 4.133 126.892 122.820 -0.101 0.000 2.483 179 A HA 0.107 4.424 4.320 -0.004 0.000 0.238 179 A C -0.444 177.250 177.584 0.183 0.000 1.070 179 A CA -0.164 51.855 52.037 -0.030 0.000 0.770 179 A CB -0.559 18.308 19.000 -0.222 0.000 1.008 179 A HN 0.659 nan 8.150 nan 0.000 0.497 180 Y N 0.940 121.307 120.300 0.113 0.000 2.480 180 Y HA 0.507 5.055 4.550 -0.003 0.000 0.338 180 Y C 0.614 176.571 175.900 0.094 0.000 1.220 180 Y CA -0.213 57.944 58.100 0.095 0.000 1.430 180 Y CB 0.084 38.577 38.460 0.056 0.000 1.311 180 Y HN 0.742 nan 8.280 nan 0.000 0.575 181 T N -1.098 113.599 114.554 0.238 0.000 2.858 181 T HA 0.513 4.861 4.350 -0.004 0.000 0.285 181 T C 1.046 175.850 174.700 0.173 0.000 1.052 181 T CA -0.591 61.594 62.100 0.142 0.000 1.009 181 T CB 1.204 70.124 68.868 0.086 0.000 1.241 181 T HN 0.881 nan 8.240 nan 0.000 0.542 182 G N 0.388 109.260 108.800 0.120 0.000 2.535 182 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.218 182 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.218 182 G C 0.932 175.895 174.900 0.104 0.000 1.122 182 G CA 0.812 45.981 45.100 0.115 0.000 0.769 182 G HN 0.930 nan 8.290 nan 0.000 0.549 183 D N -0.345 120.117 120.400 0.102 0.000 2.336 183 D HA 0.014 4.651 4.640 -0.004 0.000 0.229 183 D C 0.794 177.224 176.300 0.216 0.000 1.061 183 D CA 0.095 54.171 54.000 0.125 0.000 0.875 183 D CB -0.038 40.819 40.800 0.096 0.000 0.904 183 D HN 0.325 nan 8.370 nan 0.000 0.525 184 Q N -0.100 119.799 119.800 0.165 0.000 2.257 184 Q HA 0.365 4.703 4.340 -0.004 0.000 0.262 184 Q C -0.519 175.552 176.000 0.117 0.000 0.997 184 Q CA -0.956 54.941 55.803 0.156 0.000 0.873 184 Q CB 1.375 30.182 28.738 0.115 0.000 1.312 184 Q HN -0.038 nan 8.270 nan 0.000 0.450 185 N N 0.156 118.917 118.700 0.102 0.000 2.530 185 N HA 0.126 4.864 4.740 -0.004 0.000 0.277 185 N C 0.401 175.912 175.510 0.001 0.000 1.168 185 N CA 0.065 53.148 53.050 0.055 0.000 0.979 185 N CB 1.253 39.778 38.487 0.064 0.000 1.141 185 N HN 0.527 nan 8.380 nan 0.000 0.459 186 T N 0.429 114.980 114.554 -0.004 0.000 2.737 186 T HA -0.040 4.308 4.350 -0.004 0.000 0.265 186 T C 0.558 175.233 174.700 -0.043 0.000 1.038 186 T CA 1.207 63.287 62.100 -0.033 0.000 1.144 186 T CB 0.098 68.960 68.868 -0.010 0.000 0.866 186 T HN 0.394 nan 8.240 nan 0.000 0.434 187 Q N 1.062 120.850 119.800 -0.020 0.000 2.399 187 Q HA 0.296 4.634 4.340 -0.004 0.000 0.276 187 Q C -1.278 174.719 176.000 -0.006 0.000 1.098 187 Q CA -0.726 55.066 55.803 -0.018 0.000 0.827 187 Q CB 1.315 30.046 28.738 -0.012 0.000 1.386 187 Q HN 0.201 nan 8.270 nan 0.000 0.443 188 D N 1.411 121.807 120.400 -0.007 0.000 2.570 188 D HA 0.250 4.887 4.640 -0.004 0.000 0.243 188 D C -0.591 175.716 176.300 0.011 0.000 1.171 188 D CA 0.857 54.859 54.000 0.003 0.000 0.879 188 D CB 0.253 41.053 40.800 -0.001 0.000 1.143 188 D HN 0.565 nan 8.370 nan 0.000 0.511 189 A N 3.614 126.449 122.820 0.025 0.000 2.608 189 A HA 0.587 4.905 4.320 -0.004 0.000 0.292 189 A C -2.834 174.778 177.584 0.046 0.000 1.066 189 A CA -1.380 50.674 52.037 0.027 0.000 0.676 189 A CB 1.100 20.113 19.000 0.020 0.000 1.277 189 A HN 0.233 nan 8.150 nan 0.000 0.413 190 P HA 0.111 nan 4.420 nan 0.000 0.265 190 P C -0.829 176.517 177.300 0.076 0.000 1.187 190 P CA 0.499 63.630 63.100 0.053 0.000 0.766 190 P CB 0.172 31.890 31.700 0.030 0.000 0.820 191 H N 3.106 122.180 119.070 0.006 0.000 2.459 191 H HA 0.208 4.762 4.556 -0.004 0.000 0.332 191 H C 1.231 176.566 175.328 0.010 0.000 1.094 191 H CA -0.571 55.482 56.048 0.007 0.000 1.224 191 H CB 1.088 30.851 29.762 0.002 0.000 1.449 191 H HN 0.376 nan 8.280 nan 0.000 0.484 192 R N 3.208 123.520 120.500 -0.314 0.000 2.139 192 R HA -0.118 4.220 4.340 -0.004 0.000 0.243 192 R C 0.838 177.146 176.300 0.013 0.000 1.145 192 R CA 1.582 57.600 56.100 -0.136 0.000 0.976 192 R CB 0.241 30.436 30.300 -0.177 0.000 0.866 192 R HN 0.536 nan 8.270 nan 0.000 0.449 193 K N -1.370 119.141 120.400 0.184 0.000 2.374 193 K HA 0.131 4.448 4.320 -0.004 0.000 0.196 193 K C 0.586 177.292 176.600 0.175 0.000 1.023 193 K CA 0.518 56.929 56.287 0.207 0.000 1.103 193 K CB 0.976 33.617 32.500 0.235 0.000 0.848 193 K HN 0.428 nan 8.250 nan 0.000 0.528 194 G N 2.458 111.381 108.800 0.204 0.000 2.143 194 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.248 194 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.248 194 G C -0.369 174.553 174.900 0.037 0.000 0.991 194 G CA 0.201 45.361 45.100 0.099 0.000 0.689 194 G HN 0.392 nan 8.290 nan 0.000 0.522 195 D N 0.441 120.824 120.400 -0.029 0.000 2.336 195 D HA 0.285 4.922 4.640 -0.004 0.000 0.249 195 D C 1.503 177.703 176.300 -0.166 0.000 1.213 195 D CA -0.236 53.649 54.000 -0.192 0.000 0.870 195 D CB 0.451 40.993 40.800 -0.430 0.000 1.076 195 D HN 0.368 nan 8.370 nan 0.000 0.483 196 K N 2.562 122.912 120.400 -0.083 0.000 2.362 196 K HA -0.033 4.285 4.320 -0.004 0.000 0.200 196 K C 1.667 178.231 176.600 -0.060 0.000 1.046 196 K CA 0.629 56.887 56.287 -0.048 0.000 0.952 196 K CB 0.640 33.123 32.500 -0.027 0.000 0.753 196 K HN 0.308 nan 8.250 nan 0.000 0.466 197 R N -0.035 120.409 120.500 -0.094 0.000 2.123 197 R HA 0.129 4.467 4.340 -0.004 0.000 0.209 197 R C 2.000 178.241 176.300 -0.099 0.000 1.078 197 R CA 0.304 56.356 56.100 -0.080 0.000 1.028 197 R CB 0.109 30.368 30.300 -0.068 0.000 0.939 197 R HN -0.001 nan 8.270 nan 0.000 0.463 198 R N 0.622 121.005 120.500 -0.196 0.000 2.285 198 R HA 0.016 4.354 4.340 -0.004 0.000 0.213 198 R C 1.921 178.186 176.300 -0.059 0.000 1.068 198 R CA 0.848 56.824 56.100 -0.207 0.000 1.004 198 R CB -0.076 29.956 30.300 -0.447 0.000 0.873 198 R HN 0.171 nan 8.270 nan 0.000 0.467 199 A N 1.146 123.934 122.820 -0.053 0.000 2.067 199 A HA -0.063 4.255 4.320 -0.004 0.000 0.219 199 A C 0.781 178.392 177.584 0.044 0.000 1.158 199 A CA 0.792 52.875 52.037 0.078 0.000 0.661 199 A CB -0.002 19.031 19.000 0.056 0.000 0.801 199 A HN 0.030 nan 8.150 nan 0.000 0.452 200 R N -0.447 120.056 120.500 0.005 0.000 2.528 200 R HA 0.499 4.837 4.340 -0.004 0.000 0.271 200 R C 0.254 176.542 176.300 -0.021 0.000 1.056 200 R CA 0.113 56.208 56.100 -0.008 0.000 1.117 200 R CB -0.039 30.250 30.300 -0.019 0.000 1.085 200 R HN 0.211 nan 8.270 nan 0.000 0.530 201 A N 1.633 124.432 122.820 -0.035 0.000 2.550 201 A HA 0.153 4.471 4.320 -0.004 0.000 0.263 201 A C 1.408 178.924 177.584 -0.113 0.000 1.065 201 A CA 0.774 52.771 52.037 -0.067 0.000 0.786 201 A CB -0.212 18.751 19.000 -0.061 0.000 0.985 201 A HN 0.845 nan 8.150 nan 0.000 0.518 202 A N 3.236 125.949 122.820 -0.179 0.000 1.902 202 A HA 0.167 4.484 4.320 -0.004 0.000 0.217 202 A C 2.042 179.362 177.584 -0.440 0.000 1.181 202 A CA 1.880 53.749 52.037 -0.280 0.000 0.623 202 A CB -0.390 18.395 19.000 -0.358 0.000 0.818 202 A HN 1.781 nan 8.150 nan 0.000 0.443 203 A N -1.042 121.469 122.820 -0.514 0.000 2.337 203 A HA 0.307 4.625 4.320 -0.004 0.000 0.227 203 A C 0.877 178.371 177.584 -0.149 0.000 1.259 203 A CA 0.283 52.070 52.037 -0.417 0.000 0.870 203 A CB 0.050 18.801 19.000 -0.415 0.000 0.927 203 A HN 0.322 nan 8.150 nan 0.000 0.497 204 E N -0.235 119.896 120.200 -0.115 0.000 2.714 204 E HA 0.171 4.518 4.350 -0.004 0.000 0.219 204 E C -1.039 175.541 176.600 -0.034 0.000 0.979 204 E CA -0.006 56.360 56.400 -0.056 0.000 1.092 204 E CB 0.065 29.734 29.700 -0.052 0.000 1.049 204 E HN 0.665 nan 8.360 nan 0.000 0.487 205 N N 0.186 118.867 118.700 -0.031 0.000 2.308 205 N HA 0.384 5.122 4.740 -0.004 0.000 0.283 205 N C -0.980 174.534 175.510 0.007 0.000 1.105 205 N CA -0.558 52.484 53.050 -0.013 0.000 0.840 205 N CB 2.260 40.734 38.487 -0.021 0.000 1.633 205 N HN -0.134 nan 8.380 nan 0.000 0.476 206 I N 2.320 122.897 120.570 0.012 0.000 2.396 206 I HA 0.267 4.435 4.170 -0.004 0.000 0.289 206 I C -0.448 175.676 176.117 0.011 0.000 1.056 206 I CA 0.124 61.436 61.300 0.020 0.000 1.365 206 I CB 0.196 38.206 38.000 0.017 0.000 1.407 206 I HN 0.331 nan 8.210 nan 0.000 0.509 207 I N 8.827 129.407 120.570 0.017 0.000 2.448 207 I HA 0.318 4.486 4.170 -0.004 0.000 0.281 207 I C -2.405 173.713 176.117 0.001 0.000 1.027 207 I CA -2.081 59.221 61.300 0.003 0.000 1.111 207 I CB 1.570 39.570 38.000 -0.001 0.000 1.236 207 I HN 0.239 nan 8.210 nan 0.000 0.452 208 P HA 0.197 nan 4.420 nan 0.000 0.268 208 P C -0.934 176.352 177.300 -0.024 0.000 1.205 208 P CA -0.025 63.069 63.100 -0.010 0.000 0.771 208 P CB 0.561 32.254 31.700 -0.012 0.000 0.858 209 N N -0.611 118.073 118.700 -0.025 0.000 2.961 209 N HA 0.337 5.075 4.740 -0.004 0.000 0.245 209 N C -1.223 174.265 175.510 -0.037 0.000 1.404 209 N CA -0.503 52.522 53.050 -0.042 0.000 0.880 209 N CB 1.100 39.552 38.487 -0.059 0.000 1.461 209 N HN 0.316 nan 8.380 nan 0.000 0.510 210 S N -0.427 115.247 115.700 -0.044 0.000 2.603 210 S HA 0.670 5.137 4.470 -0.004 0.000 0.268 210 S C -0.046 174.531 174.600 -0.039 0.000 1.317 210 S CA -0.223 57.956 58.200 -0.035 0.000 1.012 210 S CB 1.408 64.588 63.200 -0.034 0.000 0.926 210 S HN 0.538 nan 8.310 nan 0.000 0.539 211 T N -0.597 113.941 114.554 -0.027 0.000 2.894 211 T HA 0.602 4.949 4.350 -0.004 0.000 0.309 211 T C 0.647 175.337 174.700 -0.016 0.000 1.208 211 T CA -0.126 61.958 62.100 -0.026 0.000 1.016 211 T CB 1.136 69.996 68.868 -0.014 0.000 1.192 211 T HN 0.893 nan 8.240 nan 0.000 0.491 212 G N 0.816 109.607 108.800 -0.014 0.000 3.126 212 G HA2 0.417 4.375 3.960 -0.004 0.000 0.224 212 G HA3 0.417 4.375 3.960 -0.004 0.000 0.224 212 G C 1.476 176.374 174.900 -0.003 0.000 1.142 212 G CA 0.707 45.802 45.100 -0.008 0.000 0.759 212 G HN 0.948 nan 8.290 nan 0.000 0.550 213 A N 1.323 124.141 122.820 -0.003 0.000 1.883 213 A HA 0.204 4.522 4.320 -0.004 0.000 0.217 213 A C 2.708 180.288 177.584 -0.007 0.000 1.186 213 A CA 2.338 54.373 52.037 -0.004 0.000 0.624 213 A CB -0.620 18.375 19.000 -0.008 0.000 0.822 213 A HN 0.655 nan 8.150 nan 0.000 0.444 214 A N -0.796 122.020 122.820 -0.006 0.000 1.903 214 A HA -0.015 4.303 4.320 -0.004 0.000 0.213 214 A C 2.117 179.698 177.584 -0.005 0.000 1.185 214 A CA 1.661 53.694 52.037 -0.006 0.000 0.628 214 A CB -0.390 18.608 19.000 -0.004 0.000 0.830 214 A HN 0.506 nan 8.150 nan 0.000 0.446 215 K N -0.275 120.123 120.400 -0.003 0.000 2.097 215 K HA -0.036 4.282 4.320 -0.004 0.000 0.206 215 K C 1.283 177.882 176.600 -0.001 0.000 1.049 215 K CA 1.232 57.518 56.287 -0.002 0.000 0.933 215 K CB -0.189 32.310 32.500 -0.003 0.000 0.717 215 K HN 0.371 nan 8.250 nan 0.000 0.442 216 A N 0.478 123.298 122.820 0.000 0.000 2.545 216 A HA 0.158 4.476 4.320 -0.004 0.000 0.277 216 A C 1.193 178.779 177.584 0.003 0.000 1.301 216 A CA -0.310 51.729 52.037 0.003 0.000 0.935 216 A CB -0.136 18.869 19.000 0.007 0.000 1.093 216 A HN 0.327 nan 8.150 nan 0.000 0.519 217 I N 0.215 120.784 120.570 -0.002 0.000 2.454 217 I HA -0.127 4.041 4.170 -0.004 0.000 0.254 217 I C 2.162 178.274 176.117 -0.007 0.000 1.156 217 I CA 1.582 62.878 61.300 -0.007 0.000 1.433 217 I CB -0.207 37.785 38.000 -0.013 0.000 1.082 217 I HN 0.299 nan 8.210 nan 0.000 0.432 218 G N -0.107 108.690 108.800 -0.004 0.000 2.470 218 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.220 218 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.220 218 G C 1.713 176.612 174.900 -0.002 0.000 1.121 218 G CA 0.476 45.573 45.100 -0.005 0.000 0.766 218 G HN 0.393 nan 8.290 nan 0.000 0.553 219 K N -0.304 120.098 120.400 0.004 0.000 2.288 219 K HA 0.075 4.392 4.320 -0.004 0.000 0.201 219 K C 2.089 178.693 176.600 0.007 0.000 1.048 219 K CA 0.633 56.926 56.287 0.010 0.000 0.956 219 K CB 0.186 32.697 32.500 0.018 0.000 0.746 219 K HN 0.301 nan 8.250 nan 0.000 0.461 220 V N 0.553 120.467 119.914 0.000 0.000 2.908 220 V HA 0.100 4.217 4.120 -0.004 0.000 0.240 220 V C 0.769 176.849 176.094 -0.023 0.000 1.117 220 V CA 0.509 62.804 62.300 -0.007 0.000 1.133 220 V CB 0.345 32.164 31.823 -0.006 0.000 0.857 220 V HN 0.114 nan 8.190 nan 0.000 0.478 221 I N 1.177 121.733 120.570 -0.024 0.000 2.595 221 I HA 0.275 4.443 4.170 -0.004 0.000 0.275 221 I C -2.029 174.075 176.117 -0.022 0.000 1.092 221 I CA -1.571 59.711 61.300 -0.031 0.000 1.145 221 I CB 1.828 39.806 38.000 -0.038 0.000 1.276 221 I HN 0.072 nan 8.210 nan 0.000 0.497 222 P HA -0.219 nan 4.420 nan 0.000 0.216 222 P C 1.358 178.650 177.300 -0.014 0.000 1.150 222 P CA 1.248 64.340 63.100 -0.014 0.000 0.837 222 P CB 0.106 31.797 31.700 -0.014 0.000 0.786 223 E N 0.758 120.948 120.200 -0.017 0.000 2.472 223 E HA -0.131 4.216 4.350 -0.004 0.000 0.200 223 E C 1.342 177.935 176.600 -0.011 0.000 1.046 223 E CA 0.894 57.285 56.400 -0.015 0.000 0.871 223 E CB -0.830 28.859 29.700 -0.019 0.000 0.806 223 E HN 0.433 nan 8.360 nan 0.000 0.533 224 I N -1.396 119.167 120.570 -0.011 0.000 3.856 224 I HA 0.325 4.493 4.170 -0.004 0.000 0.330 224 I C -0.185 175.929 176.117 -0.006 0.000 1.546 224 I CA -0.878 60.418 61.300 -0.007 0.000 1.132 224 I CB 0.167 38.162 38.000 -0.008 0.000 1.157 224 I HN -0.320 nan 8.210 nan 0.000 0.440 225 D N 2.379 122.775 120.400 -0.006 0.000 2.487 225 D HA 0.278 4.916 4.640 -0.004 0.000 0.243 225 D C 1.551 177.849 176.300 -0.002 0.000 1.154 225 D CA 2.021 56.019 54.000 -0.004 0.000 0.876 225 D CB 0.666 41.464 40.800 -0.003 0.000 1.161 225 D HN 0.599 nan 8.370 nan 0.000 0.478 226 G N 3.714 112.513 108.800 -0.002 0.000 2.159 226 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.256 226 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.256 226 G C 1.043 175.942 174.900 -0.001 0.000 0.977 226 G CA 0.576 45.676 45.100 -0.001 0.000 0.652 226 G HN 0.591 nan 8.290 nan 0.000 0.531 227 K N -0.757 119.642 120.400 -0.001 0.000 2.361 227 K HA 0.416 4.734 4.320 -0.004 0.000 0.194 227 K C 0.814 177.414 176.600 -0.000 0.000 1.032 227 K CA 0.292 56.579 56.287 0.000 0.000 1.048 227 K CB 0.409 32.910 32.500 0.001 0.000 0.842 227 K HN 0.403 nan 8.250 nan 0.000 0.526 228 L N 0.373 121.595 121.223 -0.002 0.000 2.354 228 L HA 0.446 4.784 4.340 -0.004 0.000 0.264 228 L C -0.675 176.194 176.870 -0.003 0.000 1.008 228 L CA -0.889 53.950 54.840 -0.002 0.000 0.819 228 L CB 1.816 43.873 42.059 -0.004 0.000 1.339 228 L HN -0.097 nan 8.230 nan 0.000 0.420 229 D N -0.465 119.933 120.400 -0.003 0.000 2.677 229 D HA 0.797 5.435 4.640 -0.004 0.000 0.298 229 D C -0.748 175.551 176.300 -0.002 0.000 1.250 229 D CA 0.291 54.289 54.000 -0.003 0.000 0.888 229 D CB 2.938 43.736 40.800 -0.003 0.000 1.397 229 D HN 0.731 nan 8.370 nan 0.000 0.461 230 G N -1.559 107.239 108.800 -0.002 0.000 2.356 230 G HA2 0.519 4.477 3.960 -0.004 0.000 0.288 230 G HA3 0.519 4.477 3.960 -0.004 0.000 0.288 230 G C -0.805 174.095 174.900 -0.000 0.000 1.302 230 G CA 0.132 45.232 45.100 -0.001 0.000 0.887 230 G HN 0.752 nan 8.290 nan 0.000 0.521 231 G N -1.592 107.210 108.800 0.003 0.000 2.911 231 G HA2 1.025 4.983 3.960 -0.004 0.000 0.299 231 G HA3 1.025 4.983 3.960 -0.004 0.000 0.299 231 G C -0.741 174.168 174.900 0.015 0.000 1.283 231 G CA 0.519 45.620 45.100 0.002 0.000 0.805 231 G HN 2.087 nan 8.290 nan 0.000 0.548 232 A N -0.924 121.902 122.820 0.011 0.000 2.423 232 A HA 0.820 5.137 4.320 -0.004 0.000 0.304 232 A C -1.210 176.390 177.584 0.026 0.000 1.104 232 A CA -0.560 51.495 52.037 0.030 0.000 0.757 232 A CB 2.022 21.028 19.000 0.010 0.000 1.313 232 A HN 0.359 nan 8.150 nan 0.000 0.423 233 Q N 1.836 121.666 119.800 0.049 0.000 2.347 233 Q HA 0.284 4.621 4.340 -0.004 0.000 0.265 233 Q C -0.965 175.081 176.000 0.077 0.000 1.024 233 Q CA -0.505 55.324 55.803 0.044 0.000 0.731 233 Q CB 1.669 30.427 28.738 0.033 0.000 1.245 233 Q HN 0.682 nan 8.270 nan 0.000 0.472 234 R N 1.208 121.752 120.500 0.073 0.000 2.347 234 R HA 0.391 4.729 4.340 -0.004 0.000 0.304 234 R C 0.499 176.868 176.300 0.116 0.000 1.072 234 R CA -0.183 55.987 56.100 0.117 0.000 0.980 234 R CB 0.427 30.786 30.300 0.098 0.000 0.986 234 R HN 0.417 nan 8.270 nan 0.000 0.448 235 V N 0.015 120.019 119.914 0.150 0.000 3.074 235 V HA 0.535 4.653 4.120 -0.004 0.000 0.314 235 V C -2.512 173.717 176.094 0.226 0.000 1.117 235 V CA -2.760 59.621 62.300 0.135 0.000 1.014 235 V CB 2.457 34.335 31.823 0.091 0.000 1.057 235 V HN 0.437 nan 8.190 nan 0.000 0.438 236 P HA 0.242 nan 4.420 nan 0.000 0.225 236 P C -0.334 177.127 177.300 0.268 0.000 1.768 236 P CA 0.212 63.481 63.100 0.281 0.000 0.943 236 P CB -0.306 31.462 31.700 0.114 0.000 1.936 237 V N -2.708 117.329 119.914 0.205 0.000 2.628 237 V HA 0.768 4.885 4.120 -0.004 0.000 0.306 237 V C 1.128 177.090 176.094 -0.220 0.000 1.045 237 V CA -0.737 61.590 62.300 0.045 0.000 0.905 237 V CB 1.625 33.447 31.823 -0.002 0.000 0.997 237 V HN 0.049 nan 8.190 nan 0.000 0.436 238 A N 2.839 125.482 122.820 -0.295 0.000 2.014 238 A HA 0.334 4.652 4.320 -0.004 0.000 0.218 238 A C 1.218 178.550 177.584 -0.420 0.000 1.163 238 A CA 1.614 53.287 52.037 -0.607 0.000 0.652 238 A CB -0.175 18.664 19.000 -0.269 0.000 0.808 238 A HN 1.183 nan 8.150 nan 0.000 0.449 239 T N -2.645 111.760 114.554 -0.248 0.000 2.840 239 T HA 0.536 4.884 4.350 -0.004 0.000 0.317 239 T C -0.761 173.837 174.700 -0.171 0.000 1.401 239 T CA 0.651 62.632 62.100 -0.198 0.000 1.028 239 T CB 1.292 70.078 68.868 -0.136 0.000 1.317 239 T HN 1.916 nan 8.240 nan 0.000 0.495 240 G N 1.901 110.576 108.800 -0.209 0.000 3.225 240 G HA2 0.285 4.243 3.960 -0.004 0.000 0.686 240 G HA3 0.285 4.243 3.960 -0.004 0.000 0.686 240 G C -0.701 174.038 174.900 -0.268 0.000 1.105 240 G CA -0.160 44.828 45.100 -0.186 0.000 0.831 240 G HN 0.928 nan 8.290 nan 0.000 0.578 241 S N 0.137 115.590 115.700 -0.410 0.000 2.618 241 S HA 0.858 5.326 4.470 -0.004 0.000 0.277 241 S C -1.002 173.414 174.600 -0.305 0.000 1.138 241 S CA -0.805 57.047 58.200 -0.580 0.000 0.844 241 S CB 2.151 64.534 63.200 -1.362 0.000 1.127 241 S HN 1.631 nan 8.310 nan 0.000 0.474 242 L N 1.460 122.568 121.223 -0.192 0.000 2.410 242 L HA 0.670 5.008 4.340 -0.004 0.000 0.270 242 L C -0.962 175.914 176.870 0.009 0.000 0.983 242 L CA 0.180 54.885 54.840 -0.225 0.000 0.822 242 L CB 2.041 43.715 42.059 -0.642 0.000 1.285 242 L HN 0.672 nan 8.230 nan 0.000 0.409 243 T N 3.966 118.559 114.554 0.064 0.000 2.758 243 T HA 0.466 4.814 4.350 -0.004 0.000 0.285 243 T C -0.672 173.988 174.700 -0.066 0.000 0.981 243 T CA -0.406 61.723 62.100 0.049 0.000 0.965 243 T CB 0.743 69.637 68.868 0.043 0.000 0.927 243 T HN 0.554 nan 8.240 nan 0.000 0.448 244 E N 2.183 122.347 120.200 -0.061 0.000 2.179 244 E HA 0.563 4.911 4.350 -0.004 0.000 0.275 244 E C -1.120 175.461 176.600 -0.031 0.000 0.945 244 E CA -0.914 55.443 56.400 -0.072 0.000 0.792 244 E CB 2.071 31.721 29.700 -0.083 0.000 1.125 244 E HN 0.232 nan 8.360 nan 0.000 0.397 245 L N 1.978 123.190 121.223 -0.019 0.000 2.406 245 L HA 0.375 4.712 4.340 -0.004 0.000 0.272 245 L C -1.171 175.697 176.870 -0.002 0.000 0.980 245 L CA -0.111 54.729 54.840 -0.001 0.000 0.831 245 L CB 2.220 44.290 42.059 0.018 0.000 1.253 245 L HN 0.379 nan 8.230 nan 0.000 0.406 246 T N 5.004 119.554 114.554 -0.007 0.000 2.772 246 T HA 0.679 5.026 4.350 -0.004 0.000 0.288 246 T C -0.549 174.147 174.700 -0.008 0.000 0.994 246 T CA -0.393 61.701 62.100 -0.010 0.000 0.951 246 T CB 1.124 69.983 68.868 -0.014 0.000 0.933 246 T HN 0.556 nan 8.240 nan 0.000 0.447 247 V N 1.088 120.996 119.914 -0.011 0.000 3.001 247 V HA 0.893 5.011 4.120 -0.004 0.000 0.314 247 V C -0.583 175.502 176.094 -0.016 0.000 1.099 247 V CA -0.988 61.307 62.300 -0.009 0.000 0.989 247 V CB 1.923 33.744 31.823 -0.003 0.000 1.040 247 V HN 0.527 nan 8.190 nan 0.000 0.434 248 V N 3.894 123.803 119.914 -0.008 0.000 2.435 248 V HA 0.570 4.688 4.120 -0.004 0.000 0.290 248 V C -0.070 176.025 176.094 0.002 0.000 1.030 248 V CA -0.374 61.922 62.300 -0.007 0.000 0.881 248 V CB 1.253 33.074 31.823 -0.002 0.000 0.983 248 V HN 0.800 nan 8.190 nan 0.000 0.445 249 L N 3.011 124.234 121.223 0.001 0.000 2.333 249 L HA 0.545 4.883 4.340 -0.004 0.000 0.269 249 L C 1.099 177.995 176.870 0.043 0.000 1.010 249 L CA -0.565 54.293 54.840 0.030 0.000 0.818 249 L CB 2.158 44.227 42.059 0.017 0.000 1.306 249 L HN 0.579 nan 8.230 nan 0.000 0.430 250 E N 0.372 120.611 120.200 0.066 0.000 2.046 250 E HA -0.029 4.318 4.350 -0.004 0.000 0.190 250 E C 0.039 176.678 176.600 0.065 0.000 0.982 250 E CA 0.745 57.178 56.400 0.055 0.000 0.800 250 E CB 0.245 29.975 29.700 0.049 0.000 0.756 250 E HN 0.322 nan 8.360 nan 0.000 0.449 251 K N 2.015 122.481 120.400 0.110 0.000 2.436 251 K HA 0.059 4.377 4.320 -0.004 0.000 0.275 251 K C 0.287 176.941 176.600 0.089 0.000 0.999 251 K CA 0.329 56.690 56.287 0.124 0.000 0.980 251 K CB 0.626 33.271 32.500 0.242 0.000 0.919 251 K HN 0.070 nan 8.250 nan 0.000 0.484 252 Q N 0.898 120.738 119.800 0.067 0.000 2.180 252 Q HA 0.113 4.451 4.340 -0.004 0.000 0.241 252 Q C -0.288 175.738 176.000 0.044 0.000 0.970 252 Q CA -0.387 55.441 55.803 0.041 0.000 0.919 252 Q CB 0.843 29.599 28.738 0.029 0.000 1.222 252 Q HN 0.561 nan 8.270 nan 0.000 0.482 253 D N -0.266 120.148 120.400 0.024 0.000 2.708 253 D HA -0.143 4.494 4.640 -0.004 0.000 0.236 253 D C -0.468 175.847 176.300 0.026 0.000 1.146 253 D CA 0.440 54.453 54.000 0.021 0.000 0.662 253 D CB -1.489 39.327 40.800 0.027 0.000 1.059 253 D HN 0.156 nan 8.370 nan 0.000 0.428 254 V N 0.624 120.538 119.914 0.000 0.000 2.715 254 V HA 0.290 4.408 4.120 -0.004 0.000 0.299 254 V C 1.360 177.426 176.094 -0.047 0.000 1.054 254 V CA 0.576 62.850 62.300 -0.043 0.000 1.077 254 V CB 1.567 33.263 31.823 -0.212 0.000 0.972 254 V HN 0.404 nan 8.190 nan 0.000 0.484 255 T N 0.915 115.455 114.554 -0.024 0.000 2.942 255 T HA 0.484 4.832 4.350 -0.004 0.000 0.289 255 T C 0.869 175.563 174.700 -0.009 0.000 1.044 255 T CA -0.602 61.495 62.100 -0.007 0.000 1.023 255 T CB 1.657 70.540 68.868 0.026 0.000 1.123 255 T HN 0.103 nan 8.240 nan 0.000 0.512 256 V N 1.247 121.168 119.914 0.011 0.000 2.332 256 V HA -0.138 3.979 4.120 -0.004 0.000 0.248 256 V C 2.669 178.810 176.094 0.077 0.000 1.055 256 V CA 2.167 64.491 62.300 0.040 0.000 1.038 256 V CB -1.050 30.799 31.823 0.044 0.000 0.651 256 V HN 0.913 nan 8.190 nan 0.000 0.450 257 E N -0.132 120.111 120.200 0.072 0.000 2.077 257 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 257 E C 2.301 178.961 176.600 0.100 0.000 0.989 257 E CA 1.281 57.732 56.400 0.086 0.000 0.800 257 E CB -0.299 29.441 29.700 0.066 0.000 0.746 257 E HN 0.656 nan 8.360 nan 0.000 0.452 258 Q N -0.105 119.762 119.800 0.111 0.000 2.084 258 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 258 Q C 2.256 178.418 176.000 0.271 0.000 0.978 258 Q CA 1.482 57.399 55.803 0.191 0.000 0.844 258 Q CB -0.086 28.809 28.738 0.262 0.000 0.898 258 Q HN 0.165 nan 8.270 nan 0.000 0.426 259 V N 1.656 121.667 119.914 0.162 0.000 2.261 259 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 259 V C 1.757 177.922 176.094 0.117 0.000 1.047 259 V CA 1.865 64.243 62.300 0.131 0.000 1.015 259 V CB -0.603 31.222 31.823 0.004 0.000 0.642 259 V HN 0.389 nan 8.190 nan 0.000 0.446 260 N N 0.038 118.840 118.700 0.169 0.000 2.120 260 N HA -0.184 4.554 4.740 -0.004 0.000 0.188 260 N C 1.903 177.448 175.510 0.057 0.000 1.024 260 N CA 1.514 54.711 53.050 0.245 0.000 0.852 260 N CB -0.343 38.364 38.487 0.366 0.000 1.003 260 N HN 0.546 nan 8.380 nan 0.000 0.424 261 E N 0.833 121.049 120.200 0.025 0.000 2.106 261 E HA 0.027 4.375 4.350 -0.004 0.000 0.192 261 E C 1.761 178.296 176.600 -0.108 0.000 0.984 261 E CA 1.138 57.496 56.400 -0.070 0.000 0.806 261 E CB -0.304 29.386 29.700 -0.016 0.000 0.750 261 E HN 0.325 nan 8.360 nan 0.000 0.458 262 A N 0.238 123.038 122.820 -0.033 0.000 1.933 262 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 262 A C 2.109 179.639 177.584 -0.090 0.000 1.175 262 A CA 1.668 53.679 52.037 -0.044 0.000 0.628 262 A CB -0.400 18.626 19.000 0.044 0.000 0.814 262 A HN 0.248 nan 8.150 nan 0.000 0.444 263 M N -0.440 119.055 119.600 -0.176 0.000 2.156 263 M HA -0.072 4.406 4.480 -0.004 0.000 0.264 263 M C 2.131 178.249 176.300 -0.304 0.000 1.067 263 M CA 1.762 56.906 55.300 -0.259 0.000 1.131 263 M CB -1.102 30.981 32.600 -0.862 0.000 1.368 263 M HN 0.550 nan 8.290 nan 0.000 0.416 264 K N 0.836 120.918 120.400 -0.530 0.000 2.063 264 K HA -0.169 4.149 4.320 -0.004 0.000 0.208 264 K C 1.472 177.849 176.600 -0.373 0.000 1.048 264 K CA 1.701 57.506 56.287 -0.804 0.000 0.928 264 K CB -0.146 31.652 32.500 -1.170 0.000 0.713 264 K HN 0.423 nan 8.250 nan 0.000 0.442 265 N N -0.358 118.196 118.700 -0.243 0.000 2.453 265 N HA -0.096 4.641 4.740 -0.004 0.000 0.183 265 N C 1.052 176.521 175.510 -0.069 0.000 1.041 265 N CA 0.612 53.581 53.050 -0.135 0.000 0.900 265 N CB 0.080 38.503 38.487 -0.107 0.000 0.961 265 N HN 0.221 nan 8.380 nan 0.000 0.443 266 A N 0.635 123.437 122.820 -0.030 0.000 2.345 266 A HA 0.125 4.443 4.320 -0.004 0.000 0.225 266 A C 0.710 178.393 177.584 0.166 0.000 1.243 266 A CA -0.421 51.666 52.037 0.084 0.000 0.875 266 A CB -0.025 19.070 19.000 0.158 0.000 0.929 266 A HN 0.236 nan 8.150 nan 0.000 0.502 267 S N 1.345 117.054 115.700 0.014 0.000 2.564 267 S HA 0.452 4.919 4.470 -0.004 0.000 0.278 267 S C -0.040 174.602 174.600 0.070 0.000 1.333 267 S CA 0.099 58.285 58.200 -0.024 0.000 1.048 267 S CB 0.551 63.661 63.200 -0.148 0.000 0.900 267 S HN 0.702 nan 8.310 nan 0.000 0.505 268 N N 0.605 119.387 118.700 0.137 0.000 3.522 268 N HA 0.202 4.940 4.740 -0.004 0.000 0.328 268 N C 0.372 176.042 175.510 0.265 0.000 1.623 268 N CA -0.394 52.760 53.050 0.173 0.000 0.812 268 N CB -0.036 38.550 38.487 0.164 0.000 2.008 268 N HN 0.654 nan 8.380 nan 0.000 0.601 269 E N -0.463 119.889 120.200 0.254 0.000 2.268 269 E HA -0.012 4.336 4.350 -0.004 0.000 0.195 269 E C 0.470 177.293 176.600 0.370 0.000 0.995 269 E CA 1.448 58.013 56.400 0.275 0.000 0.836 269 E CB -0.139 29.653 29.700 0.153 0.000 0.763 269 E HN 0.415 nan 8.360 nan 0.000 0.491 270 S N -0.324 115.592 115.700 0.360 0.000 2.456 270 S HA 0.106 4.574 4.470 -0.004 0.000 0.224 270 S C -0.103 174.769 174.600 0.454 0.000 1.035 270 S CA -0.100 58.322 58.200 0.372 0.000 0.940 270 S CB 0.070 63.455 63.200 0.310 0.000 0.799 270 S HN 0.322 nan 8.310 nan 0.000 0.508 271 F N 2.831 122.885 119.950 0.174 0.000 2.366 271 F HA 0.667 5.191 4.527 -0.004 0.000 0.366 271 F C 0.361 176.093 175.800 -0.114 0.000 1.096 271 F CA -1.744 56.290 58.000 0.057 0.000 1.060 271 F CB 0.234 39.265 39.000 0.051 0.000 1.282 271 F HN 0.020 nan 8.300 nan 0.000 0.450 272 G N 4.040 112.467 108.800 -0.622 0.000 2.504 272 G HA2 0.328 4.286 3.960 -0.004 0.000 0.288 272 G HA3 0.328 4.286 3.960 -0.004 0.000 0.288 272 G C -2.241 172.290 174.900 -0.614 0.000 1.182 272 G CA -0.368 44.059 45.100 -1.121 0.000 0.894 272 G HN 0.612 nan 8.290 nan 0.000 0.521 273 Y N -0.272 119.732 120.300 -0.492 0.000 2.406 273 Y HA 0.618 5.166 4.550 -0.004 0.000 0.340 273 Y C -0.245 175.596 175.900 -0.099 0.000 0.975 273 Y CA -0.704 57.257 58.100 -0.232 0.000 1.056 273 Y CB 2.540 40.880 38.460 -0.200 0.000 1.210 273 Y HN 0.710 nan 8.280 nan 0.000 0.448 274 T N 4.267 118.500 114.554 -0.536 0.000 2.916 274 T HA 0.354 4.702 4.350 -0.004 0.000 0.305 274 T C -0.426 173.984 174.700 -0.483 0.000 1.119 274 T CA -0.475 61.404 62.100 -0.368 0.000 1.008 274 T CB 1.465 70.237 68.868 -0.160 0.000 1.129 274 T HN 0.856 nan 8.240 nan 0.000 0.480 275 E N 1.547 121.595 120.200 -0.253 0.000 2.583 275 E HA 0.165 4.513 4.350 -0.004 0.000 0.213 275 E C -0.779 175.776 176.600 -0.075 0.000 0.989 275 E CA -0.335 55.976 56.400 -0.149 0.000 0.991 275 E CB 0.554 30.229 29.700 -0.042 0.000 1.040 275 E HN 0.514 nan 8.360 nan 0.000 0.481 276 D N 1.824 122.177 120.400 -0.077 0.000 2.302 276 D HA 0.050 4.688 4.640 -0.004 0.000 0.248 276 D C -0.061 176.208 176.300 -0.051 0.000 1.094 276 D CA 0.062 54.028 54.000 -0.055 0.000 0.897 276 D CB 0.895 41.659 40.800 -0.060 0.000 1.200 276 D HN -0.020 nan 8.370 nan 0.000 0.429 277 E N 1.830 122.008 120.200 -0.037 0.000 2.148 277 E HA 0.127 4.474 4.350 -0.004 0.000 0.308 277 E C 0.300 176.869 176.600 -0.051 0.000 1.278 277 E CA -0.168 56.221 56.400 -0.019 0.000 1.368 277 E CB -0.357 29.338 29.700 -0.008 0.000 1.229 277 E HN 0.439 nan 8.360 nan 0.000 0.494 278 I N -1.524 118.983 120.570 -0.106 0.000 3.021 278 I HA 0.381 4.548 4.170 -0.004 0.000 0.303 278 I C 0.406 176.320 176.117 -0.339 0.000 1.044 278 I CA -0.984 60.160 61.300 -0.260 0.000 1.266 278 I CB 0.731 38.480 38.000 -0.418 0.000 1.447 278 I HN -0.074 nan 8.210 nan 0.000 0.593 279 V N 0.066 119.701 119.914 -0.465 0.000 3.155 279 V HA 0.470 4.588 4.120 -0.004 0.000 0.313 279 V C 1.148 176.800 176.094 -0.737 0.000 1.162 279 V CA 0.017 62.039 62.300 -0.463 0.000 1.048 279 V CB 0.972 32.703 31.823 -0.153 0.000 1.092 279 V HN 1.022 nan 8.190 nan 0.000 0.447 280 S N 0.735 116.170 115.700 -0.441 0.000 2.370 280 S HA -0.220 4.248 4.470 -0.004 0.000 0.226 280 S C 1.938 176.396 174.600 -0.236 0.000 1.033 280 S CA 2.059 60.096 58.200 -0.273 0.000 1.011 280 S CB -1.225 62.016 63.200 0.068 0.000 0.852 280 S HN 1.816 nan 8.310 nan 0.000 0.457 281 S N 2.044 117.636 115.700 -0.179 0.000 2.442 281 S HA -0.137 4.330 4.470 -0.004 0.000 0.236 281 S C 1.292 175.796 174.600 -0.160 0.000 1.007 281 S CA 1.155 59.274 58.200 -0.135 0.000 0.965 281 S CB -0.699 62.444 63.200 -0.096 0.000 0.773 281 S HN 0.527 nan 8.310 nan 0.000 0.504 282 D N 1.582 121.839 120.400 -0.238 0.000 2.310 282 D HA -0.016 4.621 4.640 -0.004 0.000 0.212 282 D C 1.877 178.058 176.300 -0.199 0.000 0.965 282 D CA 1.222 55.086 54.000 -0.226 0.000 0.879 282 D CB 0.028 40.654 40.800 -0.291 0.000 0.921 282 D HN 0.626 nan 8.370 nan 0.000 0.510 283 V N -2.126 117.661 119.914 -0.211 0.000 3.621 283 V HA 0.157 4.274 4.120 -0.004 0.000 0.285 283 V C 0.748 176.812 176.094 -0.051 0.000 1.346 283 V CA -0.332 61.905 62.300 -0.105 0.000 1.104 283 V CB -0.043 31.741 31.823 -0.064 0.000 0.913 283 V HN -0.238 nan 8.190 nan 0.000 0.432 284 V N 3.150 123.020 119.914 -0.074 0.000 2.493 284 V HA 0.511 4.629 4.120 -0.004 0.000 0.292 284 V C 1.725 177.798 176.094 -0.035 0.000 1.016 284 V CA 1.442 63.711 62.300 -0.052 0.000 1.097 284 V CB -0.388 31.399 31.823 -0.061 0.000 0.947 284 V HN 0.952 nan 8.190 nan 0.000 0.479 285 G N 4.079 112.869 108.800 -0.017 0.000 2.176 285 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.253 285 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.253 285 G C 0.204 175.093 174.900 -0.018 0.000 0.979 285 G CA 0.260 45.351 45.100 -0.015 0.000 0.641 285 G HN 0.929 nan 8.290 nan 0.000 0.530 286 M N 0.403 119.999 119.600 -0.006 0.000 2.226 286 M HA 0.620 5.098 4.480 -0.004 0.000 0.324 286 M C 1.379 177.672 176.300 -0.011 0.000 1.112 286 M CA 1.058 56.348 55.300 -0.015 0.000 1.176 286 M CB 0.847 33.474 32.600 0.044 0.000 1.430 286 M HN 0.438 nan 8.290 nan 0.000 0.462 287 T N -2.141 112.352 114.554 -0.102 0.000 3.044 287 T HA 0.276 4.624 4.350 -0.004 0.000 0.260 287 T C 0.053 174.732 174.700 -0.034 0.000 1.019 287 T CA -0.358 61.691 62.100 -0.085 0.000 0.921 287 T CB -0.522 68.266 68.868 -0.134 0.000 1.053 287 T HN 0.660 nan 8.240 nan 0.000 0.533 288 Y N 1.444 121.797 120.300 0.087 0.000 2.610 288 Y HA 0.397 4.944 4.550 -0.004 0.000 0.332 288 Y C 1.997 177.995 175.900 0.163 0.000 1.201 288 Y CA -0.344 57.835 58.100 0.132 0.000 1.465 288 Y CB 0.676 39.225 38.460 0.149 0.000 1.283 288 Y HN 0.198 nan 8.280 nan 0.000 0.563 289 G N 1.077 110.087 108.800 0.350 0.000 2.448 289 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.218 289 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.218 289 G C 0.165 175.244 174.900 0.300 0.000 1.135 289 G CA 0.722 45.986 45.100 0.273 0.000 0.784 289 G HN 0.455 nan 8.290 nan 0.000 0.543 290 S N -1.185 114.741 115.700 0.376 0.000 2.562 290 S HA 0.490 4.957 4.470 -0.004 0.000 0.274 290 S C -2.035 172.794 174.600 0.382 0.000 1.160 290 S CA -0.688 57.751 58.200 0.397 0.000 0.933 290 S CB 1.458 64.901 63.200 0.405 0.000 1.100 290 S HN 0.267 nan 8.310 nan 0.000 0.468 291 L N 5.696 127.111 121.223 0.320 0.000 2.324 291 L HA 0.636 4.973 4.340 -0.004 0.000 0.274 291 L C -0.947 176.035 176.870 0.187 0.000 1.012 291 L CA -0.494 54.429 54.840 0.138 0.000 0.859 291 L CB 0.568 42.736 42.059 0.182 0.000 1.224 291 L HN 0.709 nan 8.230 nan 0.000 0.429 292 F N 4.263 124.163 119.950 -0.082 0.000 2.543 292 F HA 0.220 4.745 4.527 -0.004 0.000 0.375 292 F C 0.445 176.184 175.800 -0.101 0.000 1.075 292 F CA 0.250 58.230 58.000 -0.033 0.000 1.225 292 F CB 0.431 39.377 39.000 -0.090 0.000 1.099 292 F HN 0.570 nan 8.300 nan 0.000 0.561 293 D N 5.561 125.548 120.400 -0.688 0.000 2.473 293 D HA 0.301 4.939 4.640 -0.004 0.000 0.226 293 D C 0.703 176.600 176.300 -0.671 0.000 1.089 293 D CA 0.016 53.745 54.000 -0.450 0.000 0.883 293 D CB 1.341 42.079 40.800 -0.103 0.000 1.029 293 D HN 0.688 nan 8.370 nan 0.000 0.517 294 A N 2.688 125.231 122.820 -0.462 0.000 2.070 294 A HA -0.155 4.162 4.320 -0.004 0.000 0.220 294 A C 2.013 179.541 177.584 -0.093 0.000 1.159 294 A CA 1.921 53.874 52.037 -0.140 0.000 0.656 294 A CB -0.663 18.328 19.000 -0.015 0.000 0.800 294 A HN 0.615 nan 8.150 nan 0.000 0.453 295 T N -2.792 111.690 114.554 -0.118 0.000 3.007 295 T HA -0.098 4.250 4.350 -0.004 0.000 0.270 295 T C 1.444 176.105 174.700 -0.065 0.000 1.107 295 T CA 1.459 63.524 62.100 -0.058 0.000 1.118 295 T CB -0.263 68.586 68.868 -0.032 0.000 0.889 295 T HN 0.628 nan 8.240 nan 0.000 0.506 296 Q N 0.697 120.418 119.800 -0.130 0.000 2.282 296 Q HA 0.157 4.495 4.340 -0.004 0.000 0.206 296 Q C -0.061 175.874 176.000 -0.110 0.000 0.878 296 Q CA -0.074 55.650 55.803 -0.131 0.000 0.944 296 Q CB 0.553 29.174 28.738 -0.195 0.000 1.100 296 Q HN 0.426 nan 8.270 nan 0.000 0.509 297 T N 2.087 116.596 114.554 -0.075 0.000 2.888 297 T HA 0.237 4.585 4.350 -0.004 0.000 0.301 297 T C -0.013 174.689 174.700 0.003 0.000 1.001 297 T CA 0.332 62.435 62.100 0.004 0.000 1.147 297 T CB 0.538 69.477 68.868 0.119 0.000 0.931 297 T HN 0.102 nan 8.240 nan 0.000 0.541 298 R N 1.655 122.153 120.500 -0.003 0.000 2.686 298 R HA 0.649 4.987 4.340 -0.004 0.000 0.283 298 R C -1.547 174.743 176.300 -0.017 0.000 0.978 298 R CA -0.859 55.235 56.100 -0.011 0.000 0.897 298 R CB 2.267 32.556 30.300 -0.019 0.000 1.192 298 R HN 0.359 nan 8.270 nan 0.000 0.457 299 V N 3.494 123.397 119.914 -0.019 0.000 2.483 299 V HA 0.338 4.455 4.120 -0.004 0.000 0.297 299 V C -0.599 175.481 176.094 -0.022 0.000 1.027 299 V CA -0.790 61.492 62.300 -0.031 0.000 0.855 299 V CB 1.643 33.442 31.823 -0.040 0.000 0.995 299 V HN 0.661 nan 8.190 nan 0.000 0.424 300 M N 5.187 124.773 119.600 -0.024 0.000 2.129 300 M HA 0.594 5.071 4.480 -0.004 0.000 0.348 300 M C -0.413 175.877 176.300 -0.017 0.000 1.116 300 M CA 0.140 55.430 55.300 -0.017 0.000 1.022 300 M CB 1.099 33.690 32.600 -0.016 0.000 1.599 300 M HN 0.507 nan 8.290 nan 0.000 0.449 301 S N 4.129 119.821 115.700 -0.013 0.000 2.519 301 S HA 0.810 5.278 4.470 -0.004 0.000 0.309 301 S C -1.194 173.402 174.600 -0.007 0.000 1.100 301 S CA -0.772 57.422 58.200 -0.010 0.000 1.059 301 S CB 1.452 64.647 63.200 -0.008 0.000 1.008 301 S HN 0.578 nan 8.310 nan 0.000 0.478 302 V N 3.141 123.052 119.914 -0.006 0.000 2.419 302 V HA 0.704 4.821 4.120 -0.004 0.000 0.287 302 V C 0.864 176.957 176.094 -0.002 0.000 1.017 302 V CA 0.190 62.487 62.300 -0.004 0.000 0.844 302 V CB 0.470 32.290 31.823 -0.004 0.000 1.011 302 V HN 1.211 nan 8.190 nan 0.000 0.429 303 G N 5.312 114.111 108.800 -0.001 0.000 2.591 303 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.298 303 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.298 303 G C 0.454 175.354 174.900 0.001 0.000 1.195 303 G CA 0.681 45.781 45.100 0.000 0.000 0.989 303 G HN 0.977 nan 8.290 nan 0.000 0.551 304 D N 1.145 121.546 120.400 0.001 0.000 2.342 304 D HA 0.160 4.798 4.640 -0.004 0.000 0.221 304 D C 0.987 177.288 176.300 0.001 0.000 1.101 304 D CA 0.152 54.154 54.000 0.003 0.000 0.837 304 D CB -0.074 40.728 40.800 0.005 0.000 0.938 304 D HN 0.632 nan 8.370 nan 0.000 0.508 305 R N 0.505 121.004 120.500 -0.001 0.000 2.338 305 R HA 0.479 4.816 4.340 -0.004 0.000 0.317 305 R C -0.271 176.024 176.300 -0.008 0.000 0.968 305 R CA -0.487 55.611 56.100 -0.004 0.000 0.849 305 R CB 1.659 31.958 30.300 -0.003 0.000 1.128 305 R HN 0.085 nan 8.270 nan 0.000 0.448 306 Q N 2.695 122.487 119.800 -0.012 0.000 2.365 306 Q HA 0.482 4.820 4.340 -0.004 0.000 0.269 306 Q C -0.996 174.989 176.000 -0.025 0.000 1.061 306 Q CA -0.813 54.978 55.803 -0.021 0.000 0.816 306 Q CB 2.841 31.561 28.738 -0.030 0.000 1.325 306 Q HN 0.355 nan 8.270 nan 0.000 0.446 307 L N 1.984 123.191 121.223 -0.027 0.000 2.341 307 L HA 0.614 4.951 4.340 -0.004 0.000 0.278 307 L C -0.879 175.967 176.870 -0.040 0.000 1.005 307 L CA -0.996 53.827 54.840 -0.029 0.000 0.818 307 L CB 1.904 43.951 42.059 -0.021 0.000 1.259 307 L HN 0.306 nan 8.230 nan 0.000 0.418 308 V N 3.340 123.226 119.914 -0.048 0.000 2.459 308 V HA 0.419 4.537 4.120 -0.004 0.000 0.295 308 V C -0.268 175.807 176.094 -0.032 0.000 1.029 308 V CA -0.724 61.541 62.300 -0.058 0.000 0.874 308 V CB 1.950 33.705 31.823 -0.113 0.000 0.985 308 V HN 0.615 nan 8.190 nan 0.000 0.438 309 K N 3.766 124.154 120.400 -0.021 0.000 2.345 309 K HA 0.825 5.143 4.320 -0.004 0.000 0.255 309 K C -1.079 175.523 176.600 0.004 0.000 0.934 309 K CA -0.516 55.763 56.287 -0.013 0.000 0.801 309 K CB 2.013 34.497 32.500 -0.026 0.000 1.137 309 K HN 0.631 nan 8.250 nan 0.000 0.424 310 V N -0.462 119.461 119.914 0.016 0.000 3.130 310 V HA 0.989 5.107 4.120 -0.004 0.000 0.310 310 V C -1.261 174.790 176.094 -0.073 0.000 1.158 310 V CA -0.992 61.325 62.300 0.029 0.000 1.029 310 V CB 1.611 33.595 31.823 0.269 0.000 1.057 310 V HN 0.853 nan 8.190 nan 0.000 0.436 311 A N 1.181 123.864 122.820 -0.230 0.000 2.486 311 A HA 1.050 5.368 4.320 -0.004 0.000 0.300 311 A C -0.437 176.930 177.584 -0.361 0.000 1.048 311 A CA -0.220 51.645 52.037 -0.288 0.000 0.696 311 A CB 1.728 20.507 19.000 -0.369 0.000 1.278 311 A HN 2.537 nan 8.150 nan 0.000 0.405 312 A N 0.884 123.573 122.820 -0.218 0.000 2.398 312 A HA 0.704 5.021 4.320 -0.004 0.000 0.301 312 A C -1.312 176.260 177.584 -0.020 0.000 1.041 312 A CA -0.458 51.545 52.037 -0.056 0.000 0.711 312 A CB 0.567 19.691 19.000 0.208 0.000 1.240 312 A HN 0.856 nan 8.150 nan 0.000 0.420 313 W N 1.053 122.431 121.300 0.131 0.000 2.303 313 W HA 0.586 5.243 4.660 -0.005 0.000 0.334 313 W C -0.230 176.489 176.519 0.333 0.000 1.197 313 W CA 0.563 58.007 57.345 0.166 0.000 1.262 313 W CB 0.812 30.303 29.460 0.053 0.000 1.153 313 W HN 0.685 nan 8.180 nan 0.000 0.596 314 Y N -0.707 119.771 120.300 0.297 0.000 2.480 314 Y HA 0.288 4.836 4.550 -0.003 0.000 0.329 314 Y C -1.136 174.847 175.900 0.138 0.000 1.127 314 Y CA -2.466 55.758 58.100 0.206 0.000 1.037 314 Y CB 0.519 39.079 38.460 0.166 0.000 1.320 314 Y HN 0.318 nan 8.280 nan 0.000 0.446 315 D N 2.811 123.299 120.400 0.147 0.000 2.374 315 D HA 0.075 4.712 4.640 -0.004 0.000 0.240 315 D C 0.717 177.064 176.300 0.079 0.000 1.229 315 D CA 0.229 54.240 54.000 0.019 0.000 0.895 315 D CB 0.204 41.030 40.800 0.044 0.000 1.046 315 D HN 0.825 nan 8.370 nan 0.000 0.498 316 N N 2.833 121.480 118.700 -0.089 0.000 2.247 316 N HA -0.244 4.493 4.740 -0.004 0.000 0.189 316 N C 0.983 176.589 175.510 0.162 0.000 1.009 316 N CA 1.230 54.338 53.050 0.097 0.000 0.872 316 N CB 0.074 38.503 38.487 -0.096 0.000 0.980 316 N HN 0.503 nan 8.380 nan 0.000 0.436 317 E N -0.255 119.998 120.200 0.088 0.000 2.021 317 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 317 E C 1.752 178.444 176.600 0.152 0.000 0.971 317 E CA 0.977 57.443 56.400 0.109 0.000 0.825 317 E CB -0.151 29.573 29.700 0.042 0.000 0.788 317 E HN 0.224 nan 8.360 nan 0.000 0.460 318 M N 0.961 120.622 119.600 0.101 0.000 2.200 318 M HA -0.054 4.423 4.480 -0.004 0.000 0.265 318 M C 2.144 178.511 176.300 0.111 0.000 1.066 318 M CA 1.395 56.747 55.300 0.087 0.000 1.127 318 M CB -0.046 32.581 32.600 0.045 0.000 1.379 318 M HN -0.083 nan 8.290 nan 0.000 0.420 319 S N -0.672 115.125 115.700 0.162 0.000 2.359 319 S HA -0.202 4.266 4.470 -0.004 0.000 0.224 319 S C 1.810 176.532 174.600 0.203 0.000 1.035 319 S CA 1.645 59.968 58.200 0.204 0.000 1.018 319 S CB -0.759 62.623 63.200 0.303 0.000 0.876 319 S HN 0.654 nan 8.310 nan 0.000 0.448 320 Y N 2.426 122.814 120.300 0.147 0.000 2.145 320 Y HA -0.177 4.370 4.550 -0.004 0.000 0.286 320 Y C 2.616 178.565 175.900 0.081 0.000 1.145 320 Y CA 1.817 59.990 58.100 0.123 0.000 1.148 320 Y CB -0.943 37.601 38.460 0.140 0.000 0.981 320 Y HN 0.176 nan 8.280 nan 0.000 0.507 321 T N 0.597 115.211 114.554 0.099 0.000 2.746 321 T HA -0.212 4.136 4.350 -0.004 0.000 0.267 321 T C 2.111 176.759 174.700 -0.087 0.000 1.039 321 T CA 1.485 63.588 62.100 0.005 0.000 1.142 321 T CB -0.788 68.129 68.868 0.082 0.000 0.866 321 T HN 0.489 nan 8.240 nan 0.000 0.444 322 A N 1.388 124.176 122.820 -0.054 0.000 1.902 322 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 322 A C 2.388 179.879 177.584 -0.155 0.000 1.181 322 A CA 1.184 53.169 52.037 -0.087 0.000 0.623 322 A CB -0.491 18.480 19.000 -0.047 0.000 0.818 322 A HN 0.347 nan 8.150 nan 0.000 0.443 323 Q N -1.036 118.673 119.800 -0.152 0.000 2.119 323 Q HA -0.130 4.208 4.340 -0.004 0.000 0.201 323 Q C 2.109 177.952 176.000 -0.261 0.000 0.972 323 Q CA 1.334 57.032 55.803 -0.175 0.000 0.847 323 Q CB -0.484 28.190 28.738 -0.106 0.000 0.903 323 Q HN 0.606 nan 8.270 nan 0.000 0.433 324 L N 0.110 121.114 121.223 -0.366 0.000 2.056 324 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 324 L C 2.162 178.918 176.870 -0.188 0.000 1.078 324 L CA 1.160 55.811 54.840 -0.315 0.000 0.749 324 L CB -0.307 41.528 42.059 -0.373 0.000 0.901 324 L HN -0.071 nan 8.230 nan 0.000 0.433 325 V N -0.519 119.284 119.914 -0.186 0.000 2.548 325 V HA -0.197 3.921 4.120 -0.004 0.000 0.249 325 V C 2.639 178.593 176.094 -0.233 0.000 1.055 325 V CA 1.599 63.803 62.300 -0.160 0.000 1.065 325 V CB -0.651 31.096 31.823 -0.127 0.000 0.681 325 V HN 0.417 nan 8.190 nan 0.000 0.462 326 R N -0.089 120.182 120.500 -0.382 0.000 2.073 326 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 326 R C 2.442 178.389 176.300 -0.589 0.000 1.134 326 R CA 2.008 57.669 56.100 -0.732 0.000 0.952 326 R CB -0.754 28.738 30.300 -1.348 0.000 0.850 326 R HN 0.460 nan 8.270 nan 0.000 0.433 327 T N 1.767 116.146 114.554 -0.291 0.000 2.788 327 T HA -0.126 4.221 4.350 -0.004 0.000 0.268 327 T C 1.712 176.454 174.700 0.070 0.000 1.044 327 T CA 1.109 63.246 62.100 0.062 0.000 1.139 327 T CB -0.209 68.718 68.868 0.098 0.000 0.867 327 T HN 0.096 nan 8.240 nan 0.000 0.454 328 L N 1.651 122.859 121.223 -0.026 0.000 1.989 328 L HA 0.015 4.353 4.340 -0.004 0.000 0.211 328 L C 2.597 179.463 176.870 -0.007 0.000 1.071 328 L CA 2.142 56.971 54.840 -0.018 0.000 0.749 328 L CB -1.078 40.950 42.059 -0.053 0.000 0.890 328 L HN 0.207 nan 8.230 nan 0.000 0.431 329 A N -1.698 121.100 122.820 -0.037 0.000 1.933 329 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 329 A C 2.288 179.903 177.584 0.052 0.000 1.175 329 A CA 1.799 53.823 52.037 -0.022 0.000 0.628 329 A CB -1.155 17.806 19.000 -0.065 0.000 0.814 329 A HN 0.660 nan 8.150 nan 0.000 0.444 330 Y N -0.346 119.948 120.300 -0.009 0.000 2.163 330 Y HA -0.096 4.451 4.550 -0.004 0.000 0.288 330 Y C 2.055 178.004 175.900 0.082 0.000 1.136 330 Y CA 1.723 59.880 58.100 0.095 0.000 1.147 330 Y CB -0.308 38.309 38.460 0.261 0.000 0.987 330 Y HN 0.250 nan 8.280 nan 0.000 0.509 331 L N 0.480 121.798 121.223 0.159 0.000 2.046 331 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 331 L C 2.362 179.217 176.870 -0.024 0.000 1.077 331 L CA 2.173 57.050 54.840 0.062 0.000 0.747 331 L CB -1.157 40.959 42.059 0.095 0.000 0.896 331 L HN 0.248 nan 8.230 nan 0.000 0.432 332 A N -1.153 121.653 122.820 -0.024 0.000 1.969 332 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 332 A C 2.318 179.863 177.584 -0.065 0.000 1.169 332 A CA 1.598 53.609 52.037 -0.043 0.000 0.635 332 A CB -0.614 18.362 19.000 -0.041 0.000 0.810 332 A HN 0.606 nan 8.150 nan 0.000 0.445 333 E N -0.707 119.437 120.200 -0.092 0.000 2.152 333 E HA 0.002 4.350 4.350 -0.004 0.000 0.192 333 E C 0.102 176.618 176.600 -0.140 0.000 0.983 333 E CA 0.072 56.404 56.400 -0.112 0.000 0.818 333 E CB -0.054 29.572 29.700 -0.124 0.000 0.758 333 E HN 0.589 nan 8.360 nan 0.000 0.467 334 L N 0.545 121.656 121.223 -0.187 0.000 2.379 334 L HA 0.320 4.657 4.340 -0.004 0.000 0.269 334 L C -0.066 176.752 176.870 -0.087 0.000 1.084 334 L CA -0.538 54.205 54.840 -0.161 0.000 0.802 334 L CB 1.784 43.706 42.059 -0.227 0.000 1.175 334 L HN -0.024 nan 8.230 nan 0.000 0.448 335 S N 0.000 115.663 115.700 -0.062 0.000 2.498 335 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 335 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 335 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517