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 3l4s_1_P DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASG 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 AEL 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 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 2.855 122.740 119.914 -0.049 0.000 2.529 3 V HA 0.114 4.233 4.120 -0.001 0.000 0.292 3 V C 0.608 176.661 176.094 -0.069 0.000 1.028 3 V CA 0.428 62.694 62.300 -0.057 0.000 1.074 3 V CB 0.723 32.511 31.823 -0.059 0.000 0.958 3 V HN 0.701 nan 8.190 nan 0.000 0.481 4 K N 4.289 124.645 120.400 -0.073 0.000 2.284 4 K HA 0.467 4.786 4.320 -0.001 0.000 0.287 4 K C -0.819 175.705 176.600 -0.126 0.000 1.081 4 K CA -0.318 55.917 56.287 -0.085 0.000 0.910 4 K CB 1.346 33.804 32.500 -0.070 0.000 1.088 4 K HN 0.477 nan 8.250 nan 0.000 0.478 5 V N 2.570 122.406 119.914 -0.130 0.000 2.435 5 V HA 0.469 4.589 4.120 -0.001 0.000 0.290 5 V C -0.078 175.891 176.094 -0.209 0.000 1.030 5 V CA -0.893 61.309 62.300 -0.164 0.000 0.881 5 V CB 1.530 33.283 31.823 -0.116 0.000 0.983 5 V HN 0.841 nan 8.190 nan 0.000 0.445 6 A N 5.780 128.382 122.820 -0.363 0.000 2.324 6 A HA 0.858 5.177 4.320 -0.001 0.000 0.330 6 A C -0.612 176.828 177.584 -0.241 0.000 1.165 6 A CA -0.578 51.198 52.037 -0.435 0.000 0.813 6 A CB 0.655 18.951 19.000 -1.172 0.000 1.197 6 A HN 0.772 nan 8.150 nan 0.000 0.484 7 I N 2.322 122.878 120.570 -0.023 0.000 2.330 7 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 7 I C -0.358 175.867 176.117 0.181 0.000 1.001 7 I CA -0.564 60.802 61.300 0.110 0.000 1.193 7 I CB 1.508 39.686 38.000 0.298 0.000 1.345 7 I HN 0.634 nan 8.210 nan 0.000 0.461 8 N N 4.914 123.705 118.700 0.152 0.000 2.439 8 N HA 0.527 5.266 4.740 -0.001 0.000 0.249 8 N C -0.108 175.567 175.510 0.275 0.000 1.003 8 N CA 0.271 53.476 53.050 0.257 0.000 0.942 8 N CB 1.125 39.769 38.487 0.262 0.000 1.115 8 N HN 0.844 nan 8.380 nan 0.000 0.505 9 G N 3.062 112.046 108.800 0.306 0.000 2.860 9 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.547 9 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.547 9 G C -0.635 174.468 174.900 0.339 0.000 1.103 9 G CA -0.771 44.510 45.100 0.301 0.000 1.126 9 G HN 0.502 nan 8.290 nan 0.000 0.490 10 F N 3.537 123.569 119.950 0.137 0.000 2.871 10 F HA 0.517 5.043 4.527 -0.001 0.000 0.317 10 F C 1.220 177.067 175.800 0.078 0.000 1.193 10 F CA -0.095 57.965 58.000 0.101 0.000 1.311 10 F CB -0.142 38.905 39.000 0.079 0.000 1.380 10 F HN 0.583 nan 8.300 nan 0.000 0.557 11 G N 0.993 109.847 108.800 0.090 0.000 2.714 11 G HA2 0.129 4.089 3.960 -0.001 0.000 0.197 11 G HA3 0.129 4.089 3.960 -0.001 0.000 0.197 11 G C 1.150 176.018 174.900 -0.053 0.000 1.449 11 G CA -0.330 44.793 45.100 0.038 0.000 1.065 11 G HN 0.127 nan 8.290 nan 0.000 0.575 12 R N -0.751 119.749 120.500 -0.001 0.000 2.073 12 R HA -0.021 4.318 4.340 -0.001 0.000 0.234 12 R C 2.483 178.778 176.300 -0.008 0.000 1.134 12 R CA 0.791 56.880 56.100 -0.017 0.000 0.952 12 R CB -0.899 29.412 30.300 0.019 0.000 0.850 12 R HN 0.400 nan 8.270 nan 0.000 0.433 13 I N 0.008 120.609 120.570 0.051 0.000 2.163 13 I HA -0.089 4.080 4.170 -0.001 0.000 0.240 13 I C 2.470 178.633 176.117 0.076 0.000 1.081 13 I CA 1.470 62.834 61.300 0.105 0.000 1.353 13 I CB -1.946 36.163 38.000 0.183 0.000 1.054 13 I HN 0.196 nan 8.210 nan 0.000 0.407 14 G N 1.169 110.013 108.800 0.073 0.000 2.513 14 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 14 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 14 G C 1.925 176.793 174.900 -0.054 0.000 1.160 14 G CA 0.695 45.854 45.100 0.099 0.000 0.767 14 G HN 0.333 nan 8.290 nan 0.000 0.571 15 R N -0.348 119.920 120.500 -0.387 0.000 2.075 15 R HA 0.133 4.472 4.340 -0.001 0.000 0.232 15 R C 2.657 178.849 176.300 -0.179 0.000 1.126 15 R CA 0.828 56.531 56.100 -0.661 0.000 0.963 15 R CB -0.383 29.403 30.300 -0.857 0.000 0.858 15 R HN 0.354 nan 8.270 nan 0.000 0.435 16 L N -0.030 121.147 121.223 -0.076 0.000 2.217 16 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 16 L C 2.614 179.523 176.870 0.065 0.000 1.107 16 L CA 0.650 55.500 54.840 0.017 0.000 0.783 16 L CB -0.516 41.557 42.059 0.024 0.000 0.919 16 L HN 0.196 nan 8.230 nan 0.000 0.442 17 A N 0.369 123.235 122.820 0.077 0.000 1.877 17 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 17 A C 2.192 179.843 177.584 0.113 0.000 1.186 17 A CA 1.523 53.609 52.037 0.081 0.000 0.620 17 A CB -0.841 18.216 19.000 0.095 0.000 0.822 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 F N 0.629 120.604 119.950 0.043 0.000 2.069 18 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 18 F C 2.528 178.365 175.800 0.062 0.000 1.113 18 F CA 2.133 60.186 58.000 0.087 0.000 1.214 18 F CB -0.156 38.963 39.000 0.199 0.000 0.978 18 F HN 0.121 nan 8.300 nan 0.000 0.474 19 R N -0.395 120.301 120.500 0.327 0.000 2.091 19 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 19 R C 2.287 178.676 176.300 0.147 0.000 1.136 19 R CA 1.708 57.992 56.100 0.308 0.000 0.959 19 R CB -0.468 29.994 30.300 0.270 0.000 0.856 19 R HN 0.170 nan 8.270 nan 0.000 0.437 20 R N 1.259 121.799 120.500 0.067 0.000 2.073 20 R HA 0.007 4.346 4.340 -0.001 0.000 0.229 20 R C 1.977 178.249 176.300 -0.046 0.000 1.120 20 R CA 1.250 57.353 56.100 0.005 0.000 0.967 20 R CB -0.422 29.872 30.300 -0.011 0.000 0.862 20 R HN 0.181 nan 8.270 nan 0.000 0.436 21 I N 0.968 121.485 120.570 -0.088 0.000 2.423 21 I HA -0.286 3.883 4.170 -0.001 0.000 0.254 21 I C 1.670 177.696 176.117 -0.153 0.000 1.151 21 I CA 0.870 62.085 61.300 -0.143 0.000 1.421 21 I CB -0.267 37.614 38.000 -0.198 0.000 1.079 21 I HN 0.230 nan 8.210 nan 0.000 0.431 22 Q N 0.796 120.515 119.800 -0.135 0.000 2.181 22 Q HA -0.200 4.139 4.340 -0.001 0.000 0.205 22 Q C 1.305 177.283 176.000 -0.037 0.000 0.980 22 Q CA 1.376 57.142 55.803 -0.062 0.000 0.862 22 Q CB -0.377 28.408 28.738 0.078 0.000 0.905 22 Q HN 0.583 nan 8.270 nan 0.000 0.429 23 E N -0.046 120.132 120.200 -0.037 0.000 2.368 23 E HA 0.152 4.501 4.350 -0.001 0.000 0.188 23 E C -0.829 175.740 176.600 -0.052 0.000 1.061 23 E CA -0.147 56.230 56.400 -0.039 0.000 0.933 23 E CB 0.673 30.352 29.700 -0.035 0.000 1.091 23 E HN -0.106 nan 8.360 nan 0.000 0.458 24 V N 1.519 121.396 119.914 -0.062 0.000 2.532 24 V HA 0.124 4.243 4.120 -0.001 0.000 0.294 24 V C -0.061 175.996 176.094 -0.062 0.000 1.036 24 V CA -0.966 61.295 62.300 -0.066 0.000 0.876 24 V CB 1.781 33.555 31.823 -0.081 0.000 1.012 24 V HN 0.094 nan 8.190 nan 0.000 0.432 25 E N 2.377 122.548 120.200 -0.049 0.000 2.373 25 E HA 0.404 4.753 4.350 -0.001 0.000 0.267 25 E C 1.266 177.840 176.600 -0.044 0.000 1.032 25 E CA 1.267 57.642 56.400 -0.043 0.000 0.889 25 E CB 1.463 31.143 29.700 -0.032 0.000 0.984 25 E HN 1.103 nan 8.360 nan 0.000 0.425 26 G N 2.795 111.569 108.800 -0.044 0.000 2.176 26 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 26 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 26 G C 0.119 174.987 174.900 -0.054 0.000 0.979 26 G CA 0.205 45.279 45.100 -0.043 0.000 0.641 26 G HN 0.377 nan 8.290 nan 0.000 0.530 27 L N 0.229 121.413 121.223 -0.065 0.000 2.341 27 L HA 0.789 5.128 4.340 -0.001 0.000 0.278 27 L C -0.196 176.618 176.870 -0.094 0.000 1.005 27 L CA -0.747 54.045 54.840 -0.080 0.000 0.818 27 L CB 2.170 44.176 42.059 -0.088 0.000 1.259 27 L HN 0.223 nan 8.230 nan 0.000 0.418 28 E N 2.010 122.153 120.200 -0.095 0.000 2.260 28 E HA 0.361 4.710 4.350 -0.001 0.000 0.266 28 E C -1.451 175.085 176.600 -0.105 0.000 0.887 28 E CA -0.664 55.675 56.400 -0.103 0.000 0.777 28 E CB 2.391 32.050 29.700 -0.070 0.000 1.205 28 E HN 0.299 nan 8.360 nan 0.000 0.414 29 V N 5.884 125.716 119.914 -0.138 0.000 2.387 29 V HA 0.024 4.143 4.120 -0.001 0.000 0.260 29 V C 1.237 177.328 176.094 -0.004 0.000 1.054 29 V CA 0.074 62.339 62.300 -0.059 0.000 0.967 29 V CB 0.537 32.357 31.823 -0.005 0.000 1.036 29 V HN 0.699 nan 8.190 nan 0.000 0.481 30 V N 2.038 121.939 119.914 -0.022 0.000 3.471 30 V HA 0.672 4.791 4.120 -0.001 0.000 0.258 30 V C 0.733 176.837 176.094 0.017 0.000 1.192 30 V CA 0.826 63.121 62.300 -0.009 0.000 1.116 30 V CB -0.045 31.775 31.823 -0.006 0.000 0.792 30 V HN 0.831 nan 8.190 nan 0.000 0.459 31 A N -0.874 121.968 122.820 0.037 0.000 2.606 31 A HA 0.841 5.160 4.320 -0.001 0.000 0.293 31 A C -1.334 176.325 177.584 0.124 0.000 1.082 31 A CA -0.443 51.679 52.037 0.142 0.000 0.685 31 A CB 2.333 21.570 19.000 0.396 0.000 1.284 31 A HN 0.485 nan 8.150 nan 0.000 0.408 32 V N 1.445 121.461 119.914 0.170 0.000 2.777 32 V HA 0.528 4.647 4.120 -0.001 0.000 0.306 32 V C -1.070 175.175 176.094 0.252 0.000 1.112 32 V CA -0.562 61.799 62.300 0.102 0.000 0.917 32 V CB 2.240 33.910 31.823 -0.254 0.000 1.018 32 V HN 1.020 nan 8.190 nan 0.000 0.426 33 N N 3.683 122.577 118.700 0.324 0.000 2.284 33 N HA 0.664 5.403 4.740 -0.001 0.000 0.300 33 N C -1.093 174.565 175.510 0.247 0.000 1.047 33 N CA -0.331 52.917 53.050 0.329 0.000 0.821 33 N CB 2.157 40.881 38.487 0.394 0.000 1.337 33 N HN 0.806 nan 8.380 nan 0.000 0.482 34 D N 1.670 122.185 120.400 0.192 0.000 3.309 34 D HA 0.309 4.949 4.640 -0.001 0.000 0.335 34 D C -1.086 175.284 176.300 0.117 0.000 1.393 34 D CA -0.229 53.874 54.000 0.172 0.000 0.963 34 D CB 0.537 41.455 40.800 0.196 0.000 1.431 34 D HN 0.440 nan 8.370 nan 0.000 0.583 35 L N 1.175 122.454 121.223 0.094 0.000 3.168 35 L HA 0.365 4.705 4.340 -0.001 0.000 0.277 35 L C 0.267 177.167 176.870 0.049 0.000 1.308 35 L CA -0.074 54.799 54.840 0.056 0.000 0.976 35 L CB 1.218 43.294 42.059 0.027 0.000 1.383 35 L HN 0.198 nan 8.230 nan 0.000 0.572 36 T N -1.544 113.043 114.554 0.056 0.000 2.731 36 T HA 0.355 4.704 4.350 -0.001 0.000 0.300 36 T C -1.691 173.028 174.700 0.033 0.000 1.283 36 T CA -0.566 61.561 62.100 0.044 0.000 1.005 36 T CB 1.719 70.621 68.868 0.057 0.000 1.420 36 T HN 0.328 nan 8.240 nan 0.000 0.503 37 D N 0.608 121.021 120.400 0.022 0.000 2.383 37 D HA 0.281 4.920 4.640 -0.001 0.000 0.248 37 D C 0.742 177.050 176.300 0.015 0.000 1.170 37 D CA -0.306 53.701 54.000 0.012 0.000 0.977 37 D CB 0.315 41.118 40.800 0.004 0.000 1.120 37 D HN 0.414 nan 8.370 nan 0.000 0.481 38 D N -0.143 120.266 120.400 0.014 0.000 2.149 38 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 38 D C 1.215 177.516 176.300 0.002 0.000 0.990 38 D CA 1.236 55.257 54.000 0.034 0.000 0.839 38 D CB -0.212 40.618 40.800 0.050 0.000 0.948 38 D HN 0.561 nan 8.370 nan 0.000 0.460 39 D N -0.627 119.776 120.400 0.005 0.000 2.104 39 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 39 D C 1.915 178.224 176.300 0.015 0.000 0.994 39 D CA 0.955 54.957 54.000 0.004 0.000 0.830 39 D CB 0.045 40.842 40.800 -0.005 0.000 0.959 39 D HN -0.024 nan 8.370 nan 0.000 0.452 40 M N -0.122 119.488 119.600 0.016 0.000 2.067 40 M HA -0.068 4.411 4.480 -0.001 0.000 0.260 40 M C 1.727 178.062 176.300 0.058 0.000 1.069 40 M CA 1.467 56.795 55.300 0.048 0.000 1.117 40 M CB -0.480 32.145 32.600 0.042 0.000 1.334 40 M HN 0.080 nan 8.290 nan 0.000 0.407 41 L N -0.325 120.905 121.223 0.011 0.000 1.971 41 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 41 L C 2.567 179.291 176.870 -0.244 0.000 1.072 41 L CA 1.584 56.408 54.840 -0.026 0.000 0.758 41 L CB -1.486 40.492 42.059 -0.134 0.000 0.889 41 L HN 0.459 nan 8.230 nan 0.000 0.433 42 A N -0.596 121.965 122.820 -0.431 0.000 1.892 42 A HA -0.340 3.980 4.320 -0.001 0.000 0.218 42 A C 2.123 179.581 177.584 -0.210 0.000 1.188 42 A CA 2.349 54.085 52.037 -0.501 0.000 0.631 42 A CB -1.015 17.811 19.000 -0.290 0.000 0.822 42 A HN 0.581 nan 8.150 nan 0.000 0.447 43 H N -0.410 118.590 119.070 -0.116 0.000 2.353 43 H HA 0.035 4.591 4.556 -0.001 0.000 0.300 43 H C 1.723 177.073 175.328 0.036 0.000 1.090 43 H CA 1.912 57.973 56.048 0.021 0.000 1.327 43 H CB -0.191 29.609 29.762 0.063 0.000 1.383 43 H HN 0.378 nan 8.280 nan 0.000 0.508 44 L N -0.434 120.800 121.223 0.018 0.000 2.217 44 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 44 L C 2.215 178.978 176.870 -0.180 0.000 1.107 44 L CA 0.383 55.193 54.840 -0.049 0.000 0.783 44 L CB -0.226 41.836 42.059 0.005 0.000 0.919 44 L HN 0.307 nan 8.230 nan 0.000 0.442 45 L N 0.311 121.383 121.223 -0.251 0.000 2.056 45 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 45 L C 2.474 179.144 176.870 -0.334 0.000 1.078 45 L CA 1.843 56.453 54.840 -0.384 0.000 0.749 45 L CB -0.529 41.228 42.059 -0.504 0.000 0.901 45 L HN 0.099 nan 8.230 nan 0.000 0.433 46 K N -1.822 118.374 120.400 -0.339 0.000 2.057 46 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 46 K C -0.402 175.876 176.600 -0.536 0.000 1.050 46 K CA 0.953 56.990 56.287 -0.416 0.000 0.935 46 K CB -0.027 32.112 32.500 -0.601 0.000 0.715 46 K HN 0.277 nan 8.250 nan 0.000 0.439 47 Y N 0.114 120.301 120.300 -0.188 0.000 2.393 47 Y HA 0.336 4.885 4.550 -0.001 0.000 0.341 47 Y C -0.784 175.047 175.900 -0.114 0.000 0.988 47 Y CA -1.395 56.611 58.100 -0.157 0.000 1.078 47 Y CB 1.817 40.121 38.460 -0.260 0.000 1.203 47 Y HN -0.072 nan 8.280 nan 0.000 0.453 48 D N 1.280 121.739 120.400 0.098 0.000 2.855 48 D HA 0.177 4.816 4.640 -0.001 0.000 0.241 48 D C 0.249 176.577 176.300 0.046 0.000 1.277 48 D CA -0.124 53.901 54.000 0.041 0.000 0.918 48 D CB 2.188 42.997 40.800 0.014 0.000 1.462 48 D HN 0.631 nan 8.370 nan 0.000 0.559 49 T N 2.888 117.464 114.554 0.036 0.000 2.607 49 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 49 T C 1.821 176.531 174.700 0.017 0.000 1.049 49 T CA 1.269 63.387 62.100 0.030 0.000 1.162 49 T CB 0.101 68.988 68.868 0.031 0.000 0.863 49 T HN 0.454 nan 8.240 nan 0.000 0.424 50 M N 0.315 119.916 119.600 0.003 0.000 2.466 50 M HA 0.192 4.672 4.480 -0.001 0.000 0.265 50 M C 1.969 178.263 176.300 -0.009 0.000 1.122 50 M CA 0.951 56.243 55.300 -0.013 0.000 1.157 50 M CB -0.631 31.947 32.600 -0.036 0.000 1.352 50 M HN 0.143 nan 8.290 nan 0.000 0.464 51 Q N 0.309 120.108 119.800 -0.001 0.000 2.392 51 Q HA 0.353 4.692 4.340 -0.001 0.000 0.203 51 Q C 0.805 176.813 176.000 0.014 0.000 0.917 51 Q CA 0.577 56.382 55.803 0.004 0.000 0.939 51 Q CB 0.651 29.393 28.738 0.008 0.000 1.063 51 Q HN 0.568 nan 8.270 nan 0.000 0.516 52 G N 1.409 110.223 108.800 0.022 0.000 2.661 52 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.685 52 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.685 52 G C -1.006 173.918 174.900 0.039 0.000 1.298 52 G CA -0.911 44.206 45.100 0.028 0.000 0.855 52 G HN 0.183 nan 8.290 nan 0.000 0.560 53 R N -0.833 119.687 120.500 0.033 0.000 2.590 53 R HA 0.377 4.716 4.340 -0.001 0.000 0.274 53 R C 0.433 176.733 176.300 0.000 0.000 1.061 53 R CA -0.253 55.846 56.100 -0.001 0.000 1.081 53 R CB 0.350 30.644 30.300 -0.010 0.000 0.984 53 R HN 0.519 nan 8.270 nan 0.000 0.448 54 F N 2.454 122.308 119.950 -0.161 0.000 2.504 54 F HA -0.013 4.513 4.527 -0.001 0.000 0.369 54 F C 1.464 177.211 175.800 -0.089 0.000 1.082 54 F CA 0.067 58.002 58.000 -0.107 0.000 1.216 54 F CB 0.868 39.796 39.000 -0.120 0.000 1.108 54 F HN 0.662 nan 8.300 nan 0.000 0.554 55 T N 2.286 116.339 114.554 -0.834 0.000 2.812 55 T HA 0.124 4.473 4.350 -0.001 0.000 0.264 55 T C 1.421 175.775 174.700 -0.577 0.000 1.042 55 T CA 0.620 62.386 62.100 -0.555 0.000 1.140 55 T CB -1.029 67.597 68.868 -0.404 0.000 0.870 55 T HN 0.664 nan 8.240 nan 0.000 0.445 56 G N 0.473 108.679 108.800 -0.990 0.000 2.479 56 G HA2 0.360 4.319 3.960 -0.001 0.000 0.275 56 G HA3 0.360 4.319 3.960 -0.001 0.000 0.275 56 G C -0.618 174.268 174.900 -0.023 0.000 1.421 56 G CA -0.603 44.279 45.100 -0.364 0.000 1.059 56 G HN 0.521 nan 8.290 nan 0.000 0.535 57 E N -1.577 118.707 120.200 0.140 0.000 2.183 57 E HA 0.503 4.853 4.350 -0.001 0.000 0.271 57 E C -1.230 175.496 176.600 0.211 0.000 0.919 57 E CA -0.549 55.936 56.400 0.141 0.000 0.781 57 E CB 2.026 31.775 29.700 0.082 0.000 1.140 57 E HN 0.129 nan 8.360 nan 0.000 0.402 58 V N 3.702 123.704 119.914 0.146 0.000 2.588 58 V HA 0.400 4.520 4.120 -0.001 0.000 0.304 58 V C -0.794 175.346 176.094 0.077 0.000 1.042 58 V CA -0.774 61.590 62.300 0.107 0.000 0.877 58 V CB 1.671 33.487 31.823 -0.012 0.000 0.996 58 V HN 0.726 nan 8.190 nan 0.000 0.425 59 E N 3.164 123.427 120.200 0.105 0.000 2.331 59 E HA 0.663 5.013 4.350 -0.001 0.000 0.275 59 E C -1.583 175.086 176.600 0.115 0.000 0.895 59 E CA -1.005 55.448 56.400 0.088 0.000 0.753 59 E CB 2.354 32.099 29.700 0.075 0.000 1.216 59 E HN 0.263 nan 8.360 nan 0.000 0.434 60 V N 2.525 122.491 119.914 0.087 0.000 2.508 60 V HA 0.238 4.358 4.120 -0.001 0.000 0.281 60 V C 0.543 176.677 176.094 0.067 0.000 1.041 60 V CA -0.205 62.152 62.300 0.094 0.000 1.016 60 V CB 0.433 32.291 31.823 0.058 0.000 0.984 60 V HN 0.602 nan 8.190 nan 0.000 0.478 61 V N 1.478 121.428 119.914 0.060 0.000 3.145 61 V HA 0.638 4.757 4.120 -0.001 0.000 0.311 61 V C 0.864 176.955 176.094 -0.004 0.000 1.238 61 V CA -0.576 61.737 62.300 0.021 0.000 1.066 61 V CB 1.495 33.324 31.823 0.010 0.000 1.144 61 V HN 0.539 nan 8.190 nan 0.000 0.465 62 D N 1.942 122.331 120.400 -0.017 0.000 2.242 62 D HA -0.112 4.527 4.640 -0.001 0.000 0.193 62 D C 1.946 178.205 176.300 -0.067 0.000 1.005 62 D CA 2.967 56.947 54.000 -0.034 0.000 0.856 62 D CB -0.751 40.032 40.800 -0.028 0.000 1.001 62 D HN 0.958 nan 8.370 nan 0.000 0.452 63 G N -1.897 106.847 108.800 -0.093 0.000 2.708 63 G HA2 0.317 4.276 3.960 -0.001 0.000 0.210 63 G HA3 0.317 4.276 3.960 -0.001 0.000 0.210 63 G C 0.770 175.525 174.900 -0.243 0.000 1.141 63 G CA 1.091 46.094 45.100 -0.162 0.000 0.788 63 G HN 0.646 nan 8.290 nan 0.000 0.531 64 G N -0.499 108.201 108.800 -0.168 0.000 2.104 64 G HA2 0.375 4.334 3.960 -0.001 0.000 0.055 64 G HA3 0.375 4.334 3.960 -0.001 0.000 0.055 64 G C -0.629 174.278 174.900 0.011 0.000 0.815 64 G CA -0.165 44.835 45.100 -0.166 0.000 1.125 64 G HN 0.888 nan 8.290 nan 0.000 0.379 65 F N -0.574 119.305 119.950 -0.119 0.000 2.668 65 F HA 0.897 5.424 4.527 -0.001 0.000 0.309 65 F C -0.712 175.061 175.800 -0.045 0.000 1.117 65 F CA -1.384 56.565 58.000 -0.085 0.000 0.951 65 F CB 1.690 40.623 39.000 -0.112 0.000 1.323 65 F HN 0.455 nan 8.300 nan 0.000 0.451 66 R N 1.764 122.371 120.500 0.179 0.000 2.338 66 R HA 0.750 5.089 4.340 -0.001 0.000 0.317 66 R C -1.859 174.574 176.300 0.221 0.000 0.968 66 R CA -0.853 55.320 56.100 0.122 0.000 0.849 66 R CB 2.039 32.391 30.300 0.086 0.000 1.128 66 R HN 0.714 nan 8.270 nan 0.000 0.448 67 V N 4.716 124.774 119.914 0.240 0.000 2.378 67 V HA 0.182 4.301 4.120 -0.001 0.000 0.288 67 V C -0.029 176.217 176.094 0.253 0.000 1.016 67 V CA -0.894 61.593 62.300 0.313 0.000 0.840 67 V CB 1.291 33.391 31.823 0.461 0.000 0.994 67 V HN 0.988 nan 8.190 nan 0.000 0.431 68 N N 4.252 123.086 118.700 0.224 0.000 2.688 68 N HA -0.241 4.498 4.740 -0.001 0.000 0.258 68 N C 1.228 176.800 175.510 0.103 0.000 1.016 68 N CA 0.586 53.725 53.050 0.148 0.000 0.747 68 N CB -0.730 37.845 38.487 0.148 0.000 0.895 68 N HN 1.370 nan 8.380 nan 0.000 0.543 69 G N -0.797 108.057 108.800 0.090 0.000 2.284 69 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.261 69 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.261 69 G C 0.144 175.077 174.900 0.054 0.000 0.997 69 G CA 0.963 46.100 45.100 0.061 0.000 0.621 69 G HN 0.486 nan 8.290 nan 0.000 0.534 70 K N 1.110 121.552 120.400 0.070 0.000 2.227 70 K HA 0.467 4.787 4.320 -0.001 0.000 0.280 70 K C -0.016 176.605 176.600 0.034 0.000 1.041 70 K CA -0.391 55.925 56.287 0.049 0.000 0.905 70 K CB 1.355 33.889 32.500 0.055 0.000 1.068 70 K HN 0.330 nan 8.250 nan 0.000 0.470 71 E N 2.293 122.487 120.200 -0.009 0.000 2.259 71 E HA 0.134 4.483 4.350 -0.001 0.000 0.281 71 E C -1.186 175.335 176.600 -0.131 0.000 1.037 71 E CA -0.477 55.882 56.400 -0.067 0.000 0.854 71 E CB 0.855 30.521 29.700 -0.057 0.000 1.051 71 E HN 0.166 nan 8.360 nan 0.000 0.409 72 V N 5.963 125.693 119.914 -0.306 0.000 2.357 72 V HA 0.235 4.355 4.120 -0.001 0.000 0.284 72 V C -0.089 175.679 176.094 -0.543 0.000 1.018 72 V CA -0.870 61.167 62.300 -0.438 0.000 0.841 72 V CB 1.449 32.836 31.823 -0.726 0.000 0.991 72 V HN 0.630 nan 8.190 nan 0.000 0.437 73 K N 3.037 123.257 120.400 -0.299 0.000 2.218 73 K HA 0.514 4.834 4.320 -0.001 0.000 0.276 73 K C 0.247 176.582 176.600 -0.441 0.000 1.022 73 K CA -0.081 56.009 56.287 -0.328 0.000 0.946 73 K CB 1.449 33.878 32.500 -0.119 0.000 1.000 73 K HN 0.811 nan 8.250 nan 0.000 0.468 74 S N 2.057 117.355 115.700 -0.671 0.000 2.566 74 S HA 0.748 5.217 4.470 -0.001 0.000 0.298 74 S C -0.760 173.286 174.600 -0.924 0.000 1.083 74 S CA -0.831 57.048 58.200 -0.536 0.000 0.978 74 S CB 0.768 63.821 63.200 -0.244 0.000 1.073 74 S HN 0.406 nan 8.310 nan 0.000 0.491 75 F N 0.043 119.998 119.950 0.008 0.000 2.650 75 F HA 0.717 5.243 4.527 -0.001 0.000 0.320 75 F C 0.812 176.616 175.800 0.008 0.000 1.091 75 F CA -0.972 57.025 58.000 -0.005 0.000 0.962 75 F CB 2.386 41.365 39.000 -0.035 0.000 1.363 75 F HN 0.604 nan 8.300 nan 0.000 0.482 76 S N 0.567 116.379 115.700 0.186 0.000 2.665 76 S HA 0.197 4.667 4.470 -0.001 0.000 0.235 76 S C -1.096 173.549 174.600 0.075 0.000 1.084 76 S CA -0.214 58.047 58.200 0.102 0.000 1.151 76 S CB -0.401 62.833 63.200 0.057 0.000 1.151 76 S HN 0.550 nan 8.310 nan 0.000 0.461 77 E N 2.492 122.737 120.200 0.075 0.000 2.102 77 E HA 0.439 4.788 4.350 -0.001 0.000 0.263 77 E C -1.826 174.783 176.600 0.015 0.000 0.894 77 E CA -2.145 54.262 56.400 0.012 0.000 0.746 77 E CB 1.280 30.946 29.700 -0.056 0.000 1.129 77 E HN 0.120 nan 8.360 nan 0.000 0.416 78 P HA -0.021 nan 4.420 nan 0.000 0.229 78 P C -0.253 177.083 177.300 0.060 0.000 1.160 78 P CA 0.463 63.575 63.100 0.019 0.000 0.777 78 P CB 0.287 31.969 31.700 -0.030 0.000 0.814 79 D N 0.022 120.436 120.400 0.024 0.000 2.396 79 D HA 0.348 4.988 4.640 -0.001 0.000 0.225 79 D C 1.234 177.509 176.300 -0.042 0.000 1.121 79 D CA -0.574 53.449 54.000 0.039 0.000 0.853 79 D CB 1.117 41.917 40.800 -0.001 0.000 1.043 79 D HN -0.122 nan 8.370 nan 0.000 0.500 80 A N 3.140 125.927 122.820 -0.054 0.000 1.940 80 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 80 A C 2.053 179.440 177.584 -0.328 0.000 1.176 80 A CA 1.961 53.799 52.037 -0.332 0.000 0.631 80 A CB -0.749 17.701 19.000 -0.917 0.000 0.814 80 A HN 0.656 nan 8.150 nan 0.000 0.446 81 S N -0.743 114.836 115.700 -0.201 0.000 2.528 81 S HA -0.084 4.385 4.470 -0.001 0.000 0.244 81 S C 1.271 175.757 174.600 -0.189 0.000 0.982 81 S CA 1.497 59.604 58.200 -0.156 0.000 0.953 81 S CB -0.242 62.915 63.200 -0.072 0.000 0.754 81 S HN 0.627 nan 8.310 nan 0.000 0.529 82 K N 0.148 120.406 120.400 -0.237 0.000 2.387 82 K HA 0.386 4.705 4.320 -0.001 0.000 0.203 82 K C -0.319 176.036 176.600 -0.408 0.000 1.030 82 K CA -0.239 55.899 56.287 -0.248 0.000 1.099 82 K CB 0.271 32.669 32.500 -0.169 0.000 0.863 82 K HN 0.354 nan 8.250 nan 0.000 0.529 83 L N 2.713 123.547 121.223 -0.648 0.000 2.417 83 L HA 0.143 4.482 4.340 -0.001 0.000 0.268 83 L C -1.829 174.425 176.870 -1.027 0.000 1.158 83 L CA -1.646 52.511 54.840 -1.138 0.000 0.819 83 L CB 0.340 41.261 42.059 -1.896 0.000 1.112 83 L HN -0.090 nan 8.230 nan 0.000 0.458 84 P HA 0.030 nan 4.420 nan 0.000 0.212 84 P C 0.245 177.494 177.300 -0.085 0.000 1.816 84 P CA 0.002 62.846 63.100 -0.426 0.000 0.944 84 P CB -0.278 31.206 31.700 -0.359 0.000 1.896 85 W N 0.516 121.734 121.300 -0.135 0.000 2.467 85 W HA -0.016 4.643 4.660 -0.001 0.000 0.275 85 W C 2.236 178.724 176.519 -0.052 0.000 1.239 85 W CA -0.132 57.163 57.345 -0.082 0.000 1.266 85 W CB -0.092 29.341 29.460 -0.045 0.000 1.112 85 W HN 0.126 nan 8.180 nan 0.000 0.576 86 K N 1.021 121.526 120.400 0.175 0.000 2.007 86 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 86 K C 1.554 178.198 176.600 0.074 0.000 1.047 86 K CA 1.944 58.290 56.287 0.098 0.000 0.937 86 K CB -0.440 32.093 32.500 0.054 0.000 0.718 86 K HN -0.213 nan 8.250 nan 0.000 0.438 87 D N 0.206 120.639 120.400 0.054 0.000 2.172 87 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 87 D C 1.463 177.807 176.300 0.073 0.000 0.999 87 D CA 1.193 55.221 54.000 0.047 0.000 0.856 87 D CB 0.099 40.913 40.800 0.023 0.000 0.934 87 D HN 0.224 nan 8.370 nan 0.000 0.453 88 L N -0.706 120.587 121.223 0.117 0.000 2.529 88 L HA 0.118 4.457 4.340 -0.001 0.000 0.223 88 L C 0.435 177.351 176.870 0.076 0.000 1.113 88 L CA 0.049 54.965 54.840 0.125 0.000 0.861 88 L CB -0.015 42.173 42.059 0.215 0.000 1.012 88 L HN 0.061 nan 8.230 nan 0.000 0.461 89 N N 1.210 119.951 118.700 0.067 0.000 2.783 89 N HA -0.148 4.591 4.740 -0.001 0.000 0.247 89 N C -0.248 175.255 175.510 -0.011 0.000 1.089 89 N CA 0.305 53.371 53.050 0.028 0.000 0.690 89 N CB -0.596 37.900 38.487 0.015 0.000 0.991 89 N HN 0.082 nan 8.380 nan 0.000 0.552 90 I N 1.161 121.712 120.570 -0.031 0.000 2.533 90 I HA -0.008 4.162 4.170 -0.001 0.000 0.284 90 I C 1.741 177.783 176.117 -0.126 0.000 1.109 90 I CA 0.330 61.538 61.300 -0.153 0.000 1.412 90 I CB 0.534 38.305 38.000 -0.381 0.000 1.396 90 I HN 0.102 nan 8.210 nan 0.000 0.543 91 D N 5.237 125.561 120.400 -0.126 0.000 2.146 91 D HA 0.025 4.664 4.640 -0.001 0.000 0.209 91 D C 0.355 176.582 176.300 -0.121 0.000 0.973 91 D CA 1.398 55.340 54.000 -0.096 0.000 0.860 91 D CB 0.533 41.286 40.800 -0.078 0.000 1.015 91 D HN 0.257 nan 8.370 nan 0.000 0.465 92 V N 1.432 121.248 119.914 -0.164 0.000 2.656 92 V HA 0.296 4.415 4.120 -0.001 0.000 0.307 92 V C -0.088 175.838 176.094 -0.281 0.000 1.051 92 V CA -0.850 61.348 62.300 -0.170 0.000 0.893 92 V CB 2.755 34.509 31.823 -0.114 0.000 0.999 92 V HN -0.213 nan 8.190 nan 0.000 0.426 93 V N 5.376 125.092 119.914 -0.331 0.000 2.394 93 V HA 0.373 4.492 4.120 -0.001 0.000 0.282 93 V C 0.065 176.000 176.094 -0.266 0.000 1.031 93 V CA -0.462 61.566 62.300 -0.453 0.000 0.881 93 V CB 1.602 32.983 31.823 -0.737 0.000 0.982 93 V HN 0.641 nan 8.190 nan 0.000 0.451 94 L N 4.345 125.459 121.223 -0.180 0.000 2.325 94 L HA 0.318 4.658 4.340 -0.001 0.000 0.284 94 L C 0.399 177.249 176.870 -0.032 0.000 1.089 94 L CA -0.210 54.595 54.840 -0.060 0.000 0.836 94 L CB 0.890 42.953 42.059 0.006 0.000 1.184 94 L HN 0.668 nan 8.230 nan 0.000 0.444 95 E N 3.183 123.389 120.200 0.009 0.000 1.963 95 E HA 0.143 4.493 4.350 -0.001 0.000 0.274 95 E C -0.354 176.355 176.600 0.181 0.000 1.061 95 E CA -0.303 56.151 56.400 0.090 0.000 0.847 95 E CB 0.422 30.200 29.700 0.130 0.000 1.083 95 E HN 0.539 nan 8.360 nan 0.000 0.402 96 C N 3.052 122.476 119.300 0.207 0.000 2.994 96 C HA 0.133 4.592 4.460 -0.001 0.000 0.284 96 C C 1.789 176.932 174.990 0.255 0.000 1.404 96 C CA 0.343 59.492 59.018 0.218 0.000 1.775 96 C CB -1.176 26.684 27.740 0.200 0.000 2.458 96 C HN 0.826 nan 8.230 nan 0.000 0.593 97 T N -2.342 112.411 114.554 0.332 0.000 2.985 97 T HA 0.239 4.588 4.350 -0.001 0.000 0.266 97 T C 1.839 176.800 174.700 0.435 0.000 1.076 97 T CA 1.602 63.951 62.100 0.415 0.000 1.135 97 T CB -0.168 69.023 68.868 0.540 0.000 0.890 97 T HN 0.942 nan 8.240 nan 0.000 0.480 98 G N 0.447 109.430 108.800 0.305 0.000 2.176 98 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 98 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 98 G C 0.433 175.297 174.900 -0.060 0.000 0.979 98 G CA 0.193 45.350 45.100 0.095 0.000 0.641 98 G HN 0.555 nan 8.290 nan 0.000 0.530 99 F N -0.683 119.343 119.950 0.128 0.000 2.682 99 F HA 0.479 5.005 4.527 -0.002 0.000 0.308 99 F C 0.931 176.590 175.800 -0.235 0.000 1.093 99 F CA -0.219 57.750 58.000 -0.052 0.000 1.244 99 F CB 0.660 39.596 39.000 -0.106 0.000 1.052 99 F HN 0.189 nan 8.300 nan 0.000 0.573 100 Y N -0.484 119.949 120.300 0.223 0.000 2.634 100 Y HA 0.138 4.687 4.550 -0.001 0.000 0.292 100 Y C 1.090 177.071 175.900 0.136 0.000 0.996 100 Y CA -0.711 57.495 58.100 0.178 0.000 1.165 100 Y CB -0.021 38.569 38.460 0.217 0.000 1.194 100 Y HN -0.092 nan 8.280 nan 0.000 0.585 101 T N -3.000 111.656 114.554 0.169 0.000 3.418 101 T HA 0.215 4.564 4.350 -0.001 0.000 0.239 101 T C -0.399 174.362 174.700 0.101 0.000 0.905 101 T CA -0.185 61.991 62.100 0.127 0.000 0.929 101 T CB -0.391 68.516 68.868 0.065 0.000 1.121 101 T HN 0.279 nan 8.240 nan 0.000 0.608 102 D N -0.345 120.131 120.400 0.126 0.000 2.934 102 D HA 0.276 4.915 4.640 -0.001 0.000 0.230 102 D C 0.904 177.275 176.300 0.118 0.000 1.204 102 D CA -0.879 53.180 54.000 0.098 0.000 0.873 102 D CB 1.818 42.661 40.800 0.072 0.000 1.645 102 D HN -0.104 nan 8.370 nan 0.000 0.502 103 K N 1.672 122.129 120.400 0.094 0.000 2.074 103 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 103 K C 0.333 176.992 176.600 0.098 0.000 1.048 103 K CA 1.706 58.049 56.287 0.093 0.000 0.926 103 K CB 0.102 32.645 32.500 0.071 0.000 0.713 103 K HN 0.505 nan 8.250 nan 0.000 0.444 104 D N 0.148 120.600 120.400 0.086 0.000 2.137 104 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 104 D C 1.773 178.138 176.300 0.108 0.000 0.970 104 D CA 1.009 55.058 54.000 0.082 0.000 0.837 104 D CB -0.010 40.826 40.800 0.060 0.000 0.981 104 D HN 0.209 nan 8.370 nan 0.000 0.475 105 K N 0.675 121.152 120.400 0.128 0.000 2.147 105 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 105 K C 1.976 178.769 176.600 0.322 0.000 1.049 105 K CA 1.141 57.542 56.287 0.190 0.000 0.936 105 K CB -0.003 32.583 32.500 0.143 0.000 0.722 105 K HN 0.032 nan 8.250 nan 0.000 0.446 106 A N 0.974 123.954 122.820 0.265 0.000 2.016 106 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 106 A C 2.032 179.729 177.584 0.188 0.000 1.162 106 A CA 0.886 53.083 52.037 0.266 0.000 0.662 106 A CB -0.233 18.913 19.000 0.242 0.000 0.812 106 A HN 0.203 nan 8.150 nan 0.000 0.450 107 Q N 0.430 120.317 119.800 0.145 0.000 2.368 107 Q HA -0.085 4.255 4.340 -0.001 0.000 0.210 107 Q C 1.753 177.805 176.000 0.088 0.000 0.982 107 Q CA 1.703 57.573 55.803 0.110 0.000 0.884 107 Q CB -0.655 28.136 28.738 0.088 0.000 0.933 107 Q HN 0.576 nan 8.270 nan 0.000 0.460 108 A N -0.292 122.562 122.820 0.057 0.000 1.933 108 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 108 A C 1.753 179.308 177.584 -0.049 0.000 1.175 108 A CA 1.581 53.606 52.037 -0.019 0.000 0.628 108 A CB -0.872 18.105 19.000 -0.039 0.000 0.814 108 A HN 0.580 nan 8.150 nan 0.000 0.444 109 H N -0.165 118.951 119.070 0.077 0.000 2.387 109 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 109 H C 2.075 177.524 175.328 0.202 0.000 1.090 109 H CA 1.676 57.843 56.048 0.199 0.000 1.332 109 H CB -0.194 29.669 29.762 0.168 0.000 1.386 109 H HN 0.395 nan 8.280 nan 0.000 0.516 110 I N 0.904 121.608 120.570 0.224 0.000 2.315 110 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 110 I C 2.080 178.263 176.117 0.110 0.000 1.117 110 I CA 0.864 62.252 61.300 0.146 0.000 1.404 110 I CB -0.967 37.094 38.000 0.102 0.000 1.071 110 I HN 0.234 nan 8.210 nan 0.000 0.419 111 E N 1.093 121.343 120.200 0.083 0.000 2.204 111 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 111 E C 2.192 178.813 176.600 0.035 0.000 0.990 111 E CA 1.171 57.598 56.400 0.045 0.000 0.821 111 E CB -0.045 29.668 29.700 0.022 0.000 0.750 111 E HN 0.475 nan 8.360 nan 0.000 0.477 112 A N -0.141 122.713 122.820 0.056 0.000 2.167 112 A HA 0.165 4.484 4.320 -0.001 0.000 0.214 112 A C 1.755 179.404 177.584 0.108 0.000 1.151 112 A CA 1.096 53.140 52.037 0.011 0.000 0.735 112 A CB -0.043 18.894 19.000 -0.105 0.000 0.802 112 A HN 0.365 nan 8.150 nan 0.000 0.467 113 G N -2.679 106.219 108.800 0.163 0.000 2.205 113 G HA2 0.203 4.162 3.960 -0.001 0.000 0.180 113 G HA3 0.203 4.162 3.960 -0.001 0.000 0.180 113 G C 0.386 175.384 174.900 0.164 0.000 1.004 113 G CA 0.085 45.277 45.100 0.153 0.000 0.670 113 G HN 1.398 nan 8.290 nan 0.000 0.496 114 A N 0.040 122.983 122.820 0.205 0.000 2.332 114 A HA 0.758 5.077 4.320 -0.001 0.000 0.258 114 A C 1.175 178.780 177.584 0.036 0.000 1.087 114 A CA 0.973 53.044 52.037 0.056 0.000 0.802 114 A CB 0.507 19.474 19.000 -0.055 0.000 1.042 114 A HN 0.298 nan 8.150 nan 0.000 0.489 115 K N -0.058 120.335 120.400 -0.011 0.000 2.166 115 K HA 0.091 4.410 4.320 -0.001 0.000 0.201 115 K C 0.117 176.716 176.600 -0.001 0.000 1.052 115 K CA 1.034 57.320 56.287 -0.002 0.000 0.969 115 K CB 0.121 32.612 32.500 -0.015 0.000 0.761 115 K HN 0.629 nan 8.250 nan 0.000 0.459 116 K N 0.236 120.621 120.400 -0.025 0.000 2.509 116 K HA 0.469 4.788 4.320 -0.001 0.000 0.266 116 K C -1.523 175.054 176.600 -0.038 0.000 0.987 116 K CA -0.844 55.434 56.287 -0.016 0.000 0.868 116 K CB 3.056 35.545 32.500 -0.018 0.000 1.421 116 K HN -0.300 nan 8.250 nan 0.000 0.444 117 V N 2.270 122.181 119.914 -0.006 0.000 2.569 117 V HA 0.307 4.426 4.120 -0.001 0.000 0.301 117 V C -1.369 174.735 176.094 0.016 0.000 1.044 117 V CA -0.874 61.416 62.300 -0.016 0.000 0.874 117 V CB 1.592 33.447 31.823 0.053 0.000 1.002 117 V HN 0.531 nan 8.190 nan 0.000 0.424 118 L N 6.841 128.063 121.223 -0.001 0.000 2.276 118 L HA 0.639 4.978 4.340 -0.001 0.000 0.286 118 L C -0.398 176.512 176.870 0.066 0.000 1.024 118 L CA 0.129 54.992 54.840 0.038 0.000 0.826 118 L CB 0.873 42.946 42.059 0.023 0.000 1.211 118 L HN 0.545 nan 8.230 nan 0.000 0.422 119 I N 3.840 124.474 120.570 0.106 0.000 2.395 119 I HA 0.181 4.350 4.170 -0.001 0.000 0.289 119 I C 1.008 177.236 176.117 0.184 0.000 1.023 119 I CA -0.151 61.236 61.300 0.145 0.000 1.350 119 I CB 1.507 39.600 38.000 0.155 0.000 1.409 119 I HN 0.805 nan 8.210 nan 0.000 0.507 120 S N 5.080 120.910 115.700 0.217 0.000 2.871 120 S HA 0.580 5.050 4.470 -0.001 0.000 0.254 120 S C 0.086 174.848 174.600 0.271 0.000 1.088 120 S CA -0.218 58.181 58.200 0.332 0.000 1.166 120 S CB -0.356 63.037 63.200 0.322 0.000 0.826 120 S HN 0.764 nan 8.310 nan 0.000 0.471 121 A N 0.791 123.737 122.820 0.210 0.000 2.586 121 A HA 0.746 5.065 4.320 -0.001 0.000 0.291 121 A C -3.297 174.351 177.584 0.108 0.000 1.062 121 A CA -1.608 50.482 52.037 0.088 0.000 0.666 121 A CB 0.116 19.146 19.000 0.051 0.000 1.281 121 A HN 0.288 nan 8.150 nan 0.000 0.421 122 P HA 0.383 nan 4.420 nan 0.000 0.266 122 P C -0.452 176.887 177.300 0.064 0.000 1.193 122 P CA 0.588 63.727 63.100 0.065 0.000 0.770 122 P CB 0.682 32.404 31.700 0.036 0.000 0.836 123 A N 1.258 124.118 122.820 0.067 0.000 2.455 123 A HA 0.626 4.945 4.320 -0.001 0.000 0.300 123 A C -0.113 177.504 177.584 0.056 0.000 1.040 123 A CA -0.477 51.600 52.037 0.068 0.000 0.697 123 A CB 0.758 19.814 19.000 0.092 0.000 1.265 123 A HN 0.541 nan 8.150 nan 0.000 0.407 124 T N -0.056 114.527 114.554 0.048 0.000 2.898 124 T HA 0.657 5.006 4.350 -0.001 0.000 0.301 124 T C 0.730 175.458 174.700 0.047 0.000 1.049 124 T CA 0.582 62.706 62.100 0.040 0.000 1.095 124 T CB 1.025 69.912 68.868 0.031 0.000 0.976 124 T HN 2.674 nan 8.240 nan 0.000 0.539 125 G N 1.176 109.999 108.800 0.040 0.000 2.434 125 G HA2 0.002 3.961 3.960 -0.001 0.000 0.671 125 G HA3 0.002 3.961 3.960 -0.001 0.000 0.671 125 G C -0.845 174.079 174.900 0.039 0.000 1.280 125 G CA -0.388 44.736 45.100 0.041 0.000 0.975 125 G HN 0.934 nan 8.290 nan 0.000 0.510 126 D N 0.691 121.114 120.400 0.038 0.000 2.545 126 D HA 0.469 5.108 4.640 -0.001 0.000 0.227 126 D C 0.351 176.676 176.300 0.040 0.000 1.150 126 D CA 0.338 54.359 54.000 0.035 0.000 1.046 126 D CB -0.753 40.066 40.800 0.031 0.000 1.098 126 D HN 0.922 nan 8.370 nan 0.000 0.502 127 L N -0.793 120.456 121.223 0.043 0.000 2.600 127 L HA 0.638 4.978 4.340 -0.001 0.000 0.257 127 L C -0.612 176.286 176.870 0.047 0.000 1.048 127 L CA -1.192 53.677 54.840 0.049 0.000 0.869 127 L CB 0.901 42.996 42.059 0.060 0.000 1.482 127 L HN -0.291 nan 8.230 nan 0.000 0.408 128 K N -0.253 120.178 120.400 0.052 0.000 2.143 128 K HA 0.732 5.051 4.320 -0.001 0.000 0.272 128 K C -0.845 175.791 176.600 0.060 0.000 1.001 128 K CA -0.496 55.821 56.287 0.050 0.000 0.915 128 K CB 1.513 34.044 32.500 0.051 0.000 1.047 128 K HN 0.713 nan 8.250 nan 0.000 0.458 129 T N 3.549 118.135 114.554 0.054 0.000 2.772 129 T HA 0.399 4.748 4.350 -0.001 0.000 0.288 129 T C -0.526 174.212 174.700 0.062 0.000 0.994 129 T CA -0.631 61.508 62.100 0.064 0.000 0.951 129 T CB 0.353 69.255 68.868 0.057 0.000 0.933 129 T HN 0.237 nan 8.240 nan 0.000 0.447 130 I N 4.120 124.739 120.570 0.082 0.000 2.389 130 I HA 0.414 4.584 4.170 -0.001 0.000 0.288 130 I C -0.204 175.969 176.117 0.093 0.000 0.999 130 I CA -1.026 60.323 61.300 0.082 0.000 1.129 130 I CB 1.558 39.624 38.000 0.110 0.000 1.288 130 I HN 0.294 nan 8.210 nan 0.000 0.444 131 V N 6.987 126.945 119.914 0.073 0.000 2.384 131 V HA 0.304 4.423 4.120 -0.001 0.000 0.287 131 V C -0.144 176.014 176.094 0.106 0.000 1.020 131 V CA -0.774 61.577 62.300 0.085 0.000 0.850 131 V CB 1.649 33.500 31.823 0.046 0.000 0.987 131 V HN 0.483 nan 8.190 nan 0.000 0.436 132 F N 5.956 125.902 119.950 -0.006 0.000 2.495 132 F HA 0.284 4.810 4.527 -0.001 0.000 0.365 132 F C 1.335 177.165 175.800 0.049 0.000 1.090 132 F CA 0.591 58.568 58.000 -0.038 0.000 1.235 132 F CB 0.244 39.132 39.000 -0.187 0.000 1.119 132 F HN 0.717 nan 8.300 nan 0.000 0.562 133 N N 2.279 120.911 118.700 -0.113 0.000 2.965 133 N HA -0.203 4.536 4.740 -0.001 0.000 0.232 133 N C 0.649 176.140 175.510 -0.031 0.000 0.913 133 N CA 1.501 54.550 53.050 -0.002 0.000 0.981 133 N CB -1.124 37.439 38.487 0.127 0.000 1.077 133 N HN 0.711 nan 8.380 nan 0.000 0.589 134 T N -0.707 113.816 114.554 -0.051 0.000 3.114 134 T HA 0.102 4.451 4.350 -0.001 0.000 0.240 134 T C 1.102 175.713 174.700 -0.149 0.000 0.983 134 T CA 0.957 62.998 62.100 -0.098 0.000 1.151 134 T CB 0.202 69.023 68.868 -0.079 0.000 0.974 134 T HN 0.435 nan 8.240 nan 0.000 0.442 135 N N 1.128 119.740 118.700 -0.147 0.000 2.301 135 N HA 0.041 4.780 4.740 -0.001 0.000 0.247 135 N C 0.553 175.935 175.510 -0.212 0.000 1.347 135 N CA -0.071 52.870 53.050 -0.181 0.000 0.844 135 N CB -0.854 37.577 38.487 -0.093 0.000 1.332 135 N HN 0.578 nan 8.380 nan 0.000 0.494 136 H N -0.916 117.963 119.070 -0.318 0.000 2.521 136 H HA 0.131 4.687 4.556 -0.001 0.000 0.286 136 H C 1.262 176.401 175.328 -0.315 0.000 1.034 136 H CA 0.968 56.794 56.048 -0.369 0.000 1.278 136 H CB 0.009 29.324 29.762 -0.746 0.000 1.386 136 H HN 0.212 nan 8.280 nan 0.000 0.567 137 Q N 0.287 119.666 119.800 -0.701 0.000 2.541 137 Q HA -0.077 4.262 4.340 -0.001 0.000 0.215 137 Q C 1.217 177.151 176.000 -0.109 0.000 0.977 137 Q CA 0.770 56.360 55.803 -0.354 0.000 0.934 137 Q CB 0.135 28.643 28.738 -0.384 0.000 0.988 137 Q HN 0.700 nan 8.270 nan 0.000 0.521 138 E N -0.343 119.806 120.200 -0.085 0.000 2.442 138 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 138 E C -0.371 176.252 176.600 0.039 0.000 1.030 138 E CA -0.062 56.325 56.400 -0.021 0.000 0.869 138 E CB 0.388 30.072 29.700 -0.027 0.000 0.857 138 E HN 0.267 nan 8.360 nan 0.000 0.505 139 L N 1.731 123.014 121.223 0.100 0.000 2.319 139 L HA 0.075 4.414 4.340 -0.001 0.000 0.280 139 L C 0.482 177.435 176.870 0.139 0.000 1.099 139 L CA -0.280 54.651 54.840 0.151 0.000 0.828 139 L CB 0.758 42.976 42.059 0.267 0.000 1.150 139 L HN 0.087 nan 8.230 nan 0.000 0.442 140 D N 0.060 120.504 120.400 0.074 0.000 2.398 140 D HA 0.141 4.780 4.640 -0.001 0.000 0.210 140 D C 1.232 177.538 176.300 0.011 0.000 1.094 140 D CA 0.409 54.432 54.000 0.038 0.000 0.839 140 D CB 0.766 41.581 40.800 0.025 0.000 0.963 140 D HN 0.670 nan 8.370 nan 0.000 0.506 141 G N 0.419 109.229 108.800 0.018 0.000 2.176 141 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.253 141 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.253 141 G C 1.205 176.105 174.900 0.001 0.000 0.979 141 G CA 0.735 45.832 45.100 -0.006 0.000 0.641 141 G HN 0.733 nan 8.290 nan 0.000 0.530 142 S N -0.383 115.324 115.700 0.011 0.000 2.562 142 S HA 0.311 4.780 4.470 -0.001 0.000 0.221 142 S C 0.657 175.269 174.600 0.021 0.000 0.975 142 S CA 0.901 59.109 58.200 0.012 0.000 0.918 142 S CB 0.301 63.508 63.200 0.012 0.000 0.772 142 S HN 0.522 nan 8.310 nan 0.000 0.531 143 E N 2.130 122.347 120.200 0.029 0.000 2.384 143 E HA 0.264 4.613 4.350 -0.001 0.000 0.266 143 E C 1.264 177.884 176.600 0.034 0.000 1.012 143 E CA 0.554 56.976 56.400 0.037 0.000 0.901 143 E CB 0.974 30.703 29.700 0.049 0.000 0.967 143 E HN 0.476 nan 8.360 nan 0.000 0.435 144 T N -1.506 113.071 114.554 0.038 0.000 3.034 144 T HA 0.160 4.510 4.350 -0.001 0.000 0.248 144 T C 0.557 175.286 174.700 0.048 0.000 1.040 144 T CA -0.139 61.984 62.100 0.038 0.000 1.107 144 T CB 0.315 69.207 68.868 0.040 0.000 0.932 144 T HN 0.149 nan 8.240 nan 0.000 0.474 145 V N 1.855 121.804 119.914 0.058 0.000 2.555 145 V HA 0.772 4.891 4.120 -0.001 0.000 0.302 145 V C -0.762 175.374 176.094 0.071 0.000 1.038 145 V CA -0.852 61.490 62.300 0.071 0.000 0.887 145 V CB 1.868 33.743 31.823 0.087 0.000 0.991 145 V HN 0.275 nan 8.190 nan 0.000 0.434 146 V N 2.357 122.317 119.914 0.076 0.000 2.971 146 V HA 0.590 4.709 4.120 -0.001 0.000 0.309 146 V C -0.312 175.838 176.094 0.093 0.000 1.130 146 V CA -0.488 61.860 62.300 0.081 0.000 0.964 146 V CB 2.467 34.339 31.823 0.082 0.000 1.029 146 V HN 0.888 nan 8.190 nan 0.000 0.427 147 S N 1.713 117.472 115.700 0.098 0.000 2.475 147 S HA 0.602 5.071 4.470 -0.001 0.000 0.298 147 S C 0.905 175.582 174.600 0.128 0.000 1.119 147 S CA 0.226 58.497 58.200 0.117 0.000 1.085 147 S CB 1.519 64.784 63.200 0.109 0.000 1.028 147 S HN 1.170 nan 8.310 nan 0.000 0.489 148 G N 2.430 111.328 108.800 0.164 0.000 3.314 148 G HA2 0.511 4.470 3.960 -0.001 0.000 0.238 148 G HA3 0.511 4.470 3.960 -0.001 0.000 0.238 148 G C 0.798 175.857 174.900 0.265 0.000 1.184 148 G CA 0.399 45.594 45.100 0.158 0.000 0.806 148 G HN 1.581 nan 8.290 nan 0.000 0.536 149 A N -0.371 122.593 122.820 0.239 0.000 5.953 149 A HA 0.071 4.391 4.320 -0.001 0.000 0.267 149 A C 0.844 178.599 177.584 0.285 0.000 2.116 149 A CA 0.946 53.115 52.037 0.220 0.000 0.711 149 A CB -1.624 17.480 19.000 0.173 0.000 1.100 149 A HN 2.041 nan 8.150 nan 0.000 0.364 150 S N -1.316 114.496 115.700 0.187 0.000 2.689 150 S HA 0.680 5.149 4.470 -0.001 0.000 0.306 150 S C 1.316 175.959 174.600 0.072 0.000 1.104 150 S CA 0.486 58.675 58.200 -0.019 0.000 0.973 150 S CB 1.339 64.525 63.200 -0.024 0.000 1.121 150 S HN 2.408 nan 8.310 nan 0.000 0.523 151 G N 0.682 109.428 108.800 -0.090 0.000 2.442 151 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.219 151 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.219 151 G C 1.074 176.012 174.900 0.062 0.000 1.141 151 G CA 1.492 46.734 45.100 0.238 0.000 0.763 151 G HN 0.753 nan 8.290 nan 0.000 0.554 152 T N 0.825 115.408 114.554 0.049 0.000 2.812 152 T HA -0.077 4.272 4.350 -0.001 0.000 0.264 152 T C 2.676 177.269 174.700 -0.178 0.000 1.042 152 T CA 1.679 63.688 62.100 -0.151 0.000 1.140 152 T CB -0.480 68.450 68.868 0.104 0.000 0.870 152 T HN 0.294 nan 8.240 nan 0.000 0.445 153 T N 2.674 117.202 114.554 -0.042 0.000 2.708 153 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 153 T C 1.988 176.667 174.700 -0.036 0.000 1.037 153 T CA 0.941 63.029 62.100 -0.021 0.000 1.146 153 T CB -0.408 68.480 68.868 0.034 0.000 0.865 153 T HN 0.375 nan 8.240 nan 0.000 0.435 154 N N 1.249 119.959 118.700 0.016 0.000 2.205 154 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 154 N C 2.237 177.712 175.510 -0.059 0.000 1.015 154 N CA 1.631 54.699 53.050 0.030 0.000 0.862 154 N CB -0.227 38.347 38.487 0.144 0.000 0.986 154 N HN 0.537 nan 8.380 nan 0.000 0.429 155 S N 0.570 116.125 115.700 -0.241 0.000 2.402 155 S HA -0.077 4.392 4.470 -0.001 0.000 0.229 155 S C 1.905 176.414 174.600 -0.152 0.000 1.021 155 S CA 0.499 58.518 58.200 -0.301 0.000 0.974 155 S CB -0.181 62.460 63.200 -0.932 0.000 0.800 155 S HN 0.226 nan 8.310 nan 0.000 0.484 156 L N 1.309 122.441 121.223 -0.151 0.000 2.253 156 L HA 0.524 4.863 4.340 -0.001 0.000 0.205 156 L C 2.552 179.360 176.870 -0.103 0.000 1.078 156 L CA 1.198 55.980 54.840 -0.097 0.000 0.805 156 L CB -1.088 40.925 42.059 -0.078 0.000 0.963 156 L HN 0.275 nan 8.230 nan 0.000 0.459 157 A N 1.275 124.028 122.820 -0.111 0.000 1.883 157 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 157 A C -0.130 177.335 177.584 -0.198 0.000 1.186 157 A CA 2.063 54.031 52.037 -0.116 0.000 0.624 157 A CB -2.136 16.816 19.000 -0.081 0.000 0.822 157 A HN 0.508 nan 8.150 nan 0.000 0.444 158 P HA -0.018 nan 4.420 nan 0.000 0.222 158 P C 1.570 178.481 177.300 -0.649 0.000 1.153 158 P CA 1.085 63.830 63.100 -0.591 0.000 0.798 158 P CB -0.144 30.945 31.700 -1.019 0.000 0.796 159 V N 1.369 121.000 119.914 -0.471 0.000 2.261 159 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 159 V C 2.886 178.956 176.094 -0.040 0.000 1.047 159 V CA 2.385 64.623 62.300 -0.103 0.000 1.015 159 V CB -1.769 30.129 31.823 0.124 0.000 0.642 159 V HN 0.096 nan 8.190 nan 0.000 0.446 160 A N -0.161 122.627 122.820 -0.055 0.000 1.908 160 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 160 A C 2.335 179.900 177.584 -0.031 0.000 1.181 160 A CA 2.437 54.458 52.037 -0.026 0.000 0.627 160 A CB -0.554 18.427 19.000 -0.033 0.000 0.818 160 A HN 0.545 nan 8.150 nan 0.000 0.445 161 K N -0.447 119.907 120.400 -0.077 0.000 2.057 161 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 161 K C 1.826 178.400 176.600 -0.044 0.000 1.049 161 K CA 1.632 57.877 56.287 -0.070 0.000 0.931 161 K CB -0.292 32.145 32.500 -0.105 0.000 0.714 161 K HN 0.230 nan 8.250 nan 0.000 0.440 162 V N 1.752 121.639 119.914 -0.045 0.000 2.261 162 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 162 V C 2.343 178.495 176.094 0.096 0.000 1.047 162 V CA 1.791 64.097 62.300 0.010 0.000 1.015 162 V CB -0.450 31.395 31.823 0.037 0.000 0.642 162 V HN 0.336 nan 8.190 nan 0.000 0.446 163 L N 0.319 121.631 121.223 0.148 0.000 2.021 163 L HA -0.283 4.056 4.340 -0.001 0.000 0.215 163 L C 2.442 179.441 176.870 0.215 0.000 1.074 163 L CA 2.445 57.438 54.840 0.255 0.000 0.760 163 L CB -0.768 41.370 42.059 0.131 0.000 0.889 163 L HN 0.467 nan 8.230 nan 0.000 0.433 164 N N -0.412 118.342 118.700 0.090 0.000 2.171 164 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 164 N C 1.480 176.999 175.510 0.015 0.000 1.021 164 N CA 1.310 54.391 53.050 0.052 0.000 0.854 164 N CB 0.030 38.527 38.487 0.017 0.000 0.994 164 N HN 0.179 nan 8.380 nan 0.000 0.426 165 D N -0.008 120.381 120.400 -0.019 0.000 2.144 165 D HA -0.103 4.536 4.640 -0.001 0.000 0.199 165 D C 0.789 177.008 176.300 -0.134 0.000 0.984 165 D CA 1.030 54.991 54.000 -0.066 0.000 0.834 165 D CB -0.223 40.533 40.800 -0.073 0.000 0.955 165 D HN 0.379 nan 8.370 nan 0.000 0.465 166 D N -1.592 118.681 120.400 -0.212 0.000 2.327 166 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 166 D C 1.005 176.844 176.300 -0.767 0.000 0.989 166 D CA 0.341 53.998 54.000 -0.573 0.000 0.873 166 D CB 0.223 40.507 40.800 -0.860 0.000 0.955 166 D HN 0.246 nan 8.370 nan 0.000 0.515 167 F N -0.584 119.358 119.950 -0.014 0.000 2.883 167 F HA 0.324 4.851 4.527 -0.001 0.000 0.351 167 F C 0.877 176.672 175.800 -0.008 0.000 0.970 167 F CA 0.039 58.034 58.000 -0.009 0.000 1.130 167 F CB 0.711 39.709 39.000 -0.003 0.000 1.015 167 F HN -0.130 nan 8.300 nan 0.000 0.585 168 G N 2.634 111.516 108.800 0.136 0.000 3.429 168 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.605 168 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.605 168 G C -0.983 173.969 174.900 0.086 0.000 0.973 168 G CA -0.725 44.423 45.100 0.080 0.000 0.774 168 G HN 0.221 nan 8.290 nan 0.000 0.422 169 L N 4.227 125.487 121.223 0.062 0.000 2.315 169 L HA 0.544 4.883 4.340 -0.001 0.000 0.283 169 L C 1.331 178.218 176.870 0.028 0.000 1.089 169 L CA 0.151 55.018 54.840 0.045 0.000 0.833 169 L CB 1.353 43.433 42.059 0.034 0.000 1.170 169 L HN 0.432 nan 8.230 nan 0.000 0.442 170 V N 4.112 124.041 119.914 0.024 0.000 2.300 170 V HA 0.071 4.190 4.120 -0.001 0.000 0.241 170 V C 0.589 176.689 176.094 0.010 0.000 1.034 170 V CA 1.444 63.754 62.300 0.016 0.000 1.021 170 V CB -0.596 31.235 31.823 0.014 0.000 0.662 170 V HN 0.958 nan 8.190 nan 0.000 0.458 171 E N -1.483 118.722 120.200 0.008 0.000 2.396 171 E HA 0.569 4.918 4.350 -0.001 0.000 0.280 171 E C -0.708 175.894 176.600 0.002 0.000 1.065 171 E CA -0.403 56.000 56.400 0.004 0.000 0.831 171 E CB 1.617 31.318 29.700 0.002 0.000 1.272 171 E HN 0.242 nan 8.360 nan 0.000 0.443 172 G N 0.642 109.442 108.800 0.001 0.000 2.673 172 G HA2 0.568 4.527 3.960 -0.001 0.000 0.292 172 G HA3 0.568 4.527 3.960 -0.001 0.000 0.292 172 G C -1.671 173.228 174.900 -0.003 0.000 1.450 172 G CA -0.875 44.224 45.100 -0.001 0.000 0.837 172 G HN 0.369 nan 8.290 nan 0.000 0.505 173 L N 0.813 122.034 121.223 -0.004 0.000 2.370 173 L HA 0.741 5.080 4.340 -0.001 0.000 0.266 173 L C -0.255 176.612 176.870 -0.006 0.000 1.002 173 L CA -0.852 53.985 54.840 -0.005 0.000 0.818 173 L CB 2.545 44.601 42.059 -0.006 0.000 1.325 173 L HN 0.563 nan 8.230 nan 0.000 0.418 174 M N 1.555 121.153 119.600 -0.004 0.000 2.395 174 M HA 0.532 5.011 4.480 -0.001 0.000 0.307 174 M C -1.498 174.803 176.300 0.002 0.000 1.091 174 M CA -0.128 55.170 55.300 -0.002 0.000 0.919 174 M CB 2.325 34.926 32.600 0.002 0.000 1.662 174 M HN 0.516 nan 8.290 nan 0.000 0.440 175 T N 2.288 116.843 114.554 0.001 0.000 2.812 175 T HA 0.329 4.679 4.350 -0.001 0.000 0.282 175 T C -0.699 174.019 174.700 0.029 0.000 0.990 175 T CA -0.335 61.772 62.100 0.011 0.000 0.960 175 T CB 1.501 70.369 68.868 0.000 0.000 0.948 175 T HN 0.696 nan 8.240 nan 0.000 0.438 176 T N 3.688 118.285 114.554 0.071 0.000 2.744 176 T HA 0.505 4.854 4.350 -0.001 0.000 0.291 176 T C -0.083 174.687 174.700 0.115 0.000 0.957 176 T CA -0.623 61.557 62.100 0.132 0.000 1.002 176 T CB -0.357 68.679 68.868 0.281 0.000 0.919 176 T HN 0.356 nan 8.240 nan 0.000 0.468 177 I N 6.917 127.521 120.570 0.057 0.000 2.308 177 I HA 0.289 4.459 4.170 -0.001 0.000 0.293 177 I C 0.536 176.683 176.117 0.050 0.000 1.078 177 I CA -0.219 61.107 61.300 0.043 0.000 1.292 177 I CB 0.202 38.195 38.000 -0.012 0.000 1.423 177 I HN 0.555 nan 8.210 nan 0.000 0.493 178 H N 5.816 124.876 119.070 -0.018 0.000 2.600 178 H HA 0.657 5.212 4.556 -0.001 0.000 0.357 178 H C -0.485 174.816 175.328 -0.046 0.000 1.106 178 H CA -0.923 55.092 56.048 -0.054 0.000 1.193 178 H CB 1.966 31.727 29.762 -0.003 0.000 1.594 178 H HN 0.650 nan 8.280 nan 0.000 0.526 179 A N 4.027 126.824 122.820 -0.038 0.000 2.547 179 A HA 0.107 4.426 4.320 -0.001 0.000 0.233 179 A C -0.433 177.244 177.584 0.155 0.000 1.067 179 A CA 0.030 52.051 52.037 -0.027 0.000 0.763 179 A CB -0.508 18.366 19.000 -0.210 0.000 1.007 179 A HN 0.645 nan 8.150 nan 0.000 0.506 180 Y N 0.286 120.651 120.300 0.107 0.000 2.326 180 Y HA 0.551 5.101 4.550 -0.000 0.000 0.333 180 Y C 0.730 176.680 175.900 0.083 0.000 1.240 180 Y CA -0.372 57.776 58.100 0.080 0.000 1.365 180 Y CB 0.094 38.582 38.460 0.046 0.000 1.289 180 Y HN 0.743 nan 8.280 nan 0.000 0.548 181 T N -1.945 112.755 114.554 0.243 0.000 2.910 181 T HA 0.499 4.848 4.350 -0.001 0.000 0.287 181 T C 1.106 175.921 174.700 0.192 0.000 1.050 181 T CA -0.565 61.631 62.100 0.160 0.000 1.011 181 T CB 1.240 70.163 68.868 0.092 0.000 1.195 181 T HN 0.924 nan 8.240 nan 0.000 0.540 182 G N -0.436 108.449 108.800 0.142 0.000 2.564 182 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.216 182 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.216 182 G C 0.866 175.838 174.900 0.120 0.000 1.124 182 G CA 0.569 45.748 45.100 0.132 0.000 0.764 182 G HN 0.804 nan 8.290 nan 0.000 0.550 183 D N -0.467 120.003 120.400 0.117 0.000 2.328 183 D HA 0.100 4.739 4.640 -0.001 0.000 0.226 183 D C 0.995 177.423 176.300 0.213 0.000 1.066 183 D CA 0.027 54.112 54.000 0.141 0.000 0.861 183 D CB 0.125 40.992 40.800 0.113 0.000 0.912 183 D HN 0.327 nan 8.370 nan 0.000 0.521 184 Q N -0.038 119.855 119.800 0.155 0.000 2.257 184 Q HA 0.350 4.689 4.340 -0.001 0.000 0.262 184 Q C -0.502 175.560 176.000 0.103 0.000 0.997 184 Q CA -0.978 54.904 55.803 0.132 0.000 0.873 184 Q CB 1.334 30.123 28.738 0.086 0.000 1.312 184 Q HN 0.007 nan 8.270 nan 0.000 0.450 185 N N 0.354 119.108 118.700 0.090 0.000 2.525 185 N HA 0.068 4.807 4.740 -0.001 0.000 0.271 185 N C 0.527 176.026 175.510 -0.019 0.000 1.194 185 N CA 0.163 53.239 53.050 0.043 0.000 0.964 185 N CB 1.047 39.567 38.487 0.055 0.000 1.126 185 N HN 0.553 nan 8.380 nan 0.000 0.452 186 T N 0.128 114.666 114.554 -0.026 0.000 2.777 186 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 186 T C 0.540 175.205 174.700 -0.059 0.000 1.040 186 T CA 1.208 63.272 62.100 -0.061 0.000 1.141 186 T CB 0.097 68.947 68.868 -0.031 0.000 0.868 186 T HN 0.409 nan 8.240 nan 0.000 0.444 187 Q N 1.011 120.794 119.800 -0.029 0.000 2.413 187 Q HA 0.301 4.640 4.340 -0.001 0.000 0.276 187 Q C -1.391 174.603 176.000 -0.010 0.000 1.099 187 Q CA -0.733 55.056 55.803 -0.023 0.000 0.814 187 Q CB 1.500 30.229 28.738 -0.016 0.000 1.379 187 Q HN 0.213 nan 8.270 nan 0.000 0.436 188 D N 1.488 121.882 120.400 -0.009 0.000 2.502 188 D HA 0.283 4.922 4.640 -0.001 0.000 0.249 188 D C -0.508 175.798 176.300 0.009 0.000 1.188 188 D CA 0.732 54.732 54.000 0.000 0.000 0.890 188 D CB 0.344 41.142 40.800 -0.003 0.000 1.140 188 D HN 0.556 nan 8.370 nan 0.000 0.505 189 A N 3.654 126.487 122.820 0.023 0.000 2.610 189 A HA 0.623 4.942 4.320 -0.001 0.000 0.291 189 A C -2.794 174.817 177.584 0.044 0.000 1.086 189 A CA -1.403 50.649 52.037 0.025 0.000 0.677 189 A CB 1.132 20.144 19.000 0.020 0.000 1.278 189 A HN 0.219 nan 8.150 nan 0.000 0.414 190 P HA 0.110 nan 4.420 nan 0.000 0.265 190 P C -0.871 176.472 177.300 0.071 0.000 1.187 190 P CA 0.564 63.693 63.100 0.048 0.000 0.766 190 P CB 0.161 31.875 31.700 0.023 0.000 0.820 191 H N 2.960 122.032 119.070 0.003 0.000 2.469 191 H HA 0.244 4.799 4.556 -0.002 0.000 0.342 191 H C 0.994 176.326 175.328 0.007 0.000 1.115 191 H CA -0.631 55.420 56.048 0.004 0.000 1.204 191 H CB 1.260 31.021 29.762 -0.002 0.000 1.492 191 H HN 0.355 nan 8.280 nan 0.000 0.499 192 R N 2.876 123.134 120.500 -0.404 0.000 2.148 192 R HA -0.044 4.295 4.340 -0.001 0.000 0.227 192 R C 1.110 177.410 176.300 -0.000 0.000 1.103 192 R CA 0.920 56.929 56.100 -0.151 0.000 0.983 192 R CB 0.262 30.467 30.300 -0.159 0.000 0.874 192 R HN 0.514 nan 8.270 nan 0.000 0.451 193 K N -0.840 119.652 120.400 0.154 0.000 2.458 193 K HA 0.047 4.367 4.320 -0.001 0.000 0.194 193 K C 0.471 177.169 176.600 0.163 0.000 1.024 193 K CA 0.578 56.975 56.287 0.185 0.000 1.108 193 K CB 0.596 33.223 32.500 0.212 0.000 0.846 193 K HN 0.445 nan 8.250 nan 0.000 0.518 194 G N 2.299 111.212 108.800 0.188 0.000 2.148 194 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.254 194 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.254 194 G C -0.274 174.656 174.900 0.049 0.000 0.981 194 G CA 0.316 45.474 45.100 0.096 0.000 0.670 194 G HN 0.423 nan 8.290 nan 0.000 0.528 195 D N 0.593 121.002 120.400 0.016 0.000 2.352 195 D HA 0.280 4.919 4.640 -0.001 0.000 0.245 195 D C 1.560 177.782 176.300 -0.131 0.000 1.224 195 D CA -0.318 53.600 54.000 -0.137 0.000 0.879 195 D CB 0.367 40.971 40.800 -0.328 0.000 1.057 195 D HN 0.376 nan 8.370 nan 0.000 0.491 196 K N 2.599 122.960 120.400 -0.065 0.000 2.442 196 K HA -0.055 4.264 4.320 -0.001 0.000 0.198 196 K C 1.485 178.052 176.600 -0.055 0.000 1.042 196 K CA 0.633 56.897 56.287 -0.039 0.000 0.958 196 K CB 0.634 33.121 32.500 -0.022 0.000 0.766 196 K HN 0.333 nan 8.250 nan 0.000 0.474 197 R N -0.123 120.322 120.500 -0.092 0.000 2.167 197 R HA 0.147 4.486 4.340 -0.001 0.000 0.201 197 R C 1.987 178.223 176.300 -0.105 0.000 1.024 197 R CA 0.081 56.133 56.100 -0.080 0.000 1.053 197 R CB 0.174 30.432 30.300 -0.070 0.000 0.987 197 R HN -0.006 nan 8.270 nan 0.000 0.493 198 R N 0.678 121.056 120.500 -0.202 0.000 2.280 198 R HA 0.056 4.395 4.340 -0.001 0.000 0.207 198 R C 1.914 178.143 176.300 -0.119 0.000 1.043 198 R CA 0.831 56.783 56.100 -0.246 0.000 1.006 198 R CB -0.035 29.958 30.300 -0.512 0.000 0.885 198 R HN 0.147 nan 8.270 nan 0.000 0.467 199 A N 1.115 123.891 122.820 -0.073 0.000 2.070 199 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 199 A C 0.788 178.390 177.584 0.030 0.000 1.159 199 A CA 0.933 53.005 52.037 0.059 0.000 0.656 199 A CB -0.025 19.010 19.000 0.059 0.000 0.800 199 A HN 0.028 nan 8.150 nan 0.000 0.453 200 R N -0.850 119.646 120.500 -0.006 0.000 2.573 200 R HA 0.557 4.897 4.340 -0.001 0.000 0.272 200 R C 0.118 176.400 176.300 -0.030 0.000 1.009 200 R CA -0.012 56.079 56.100 -0.015 0.000 1.059 200 R CB 0.267 30.554 30.300 -0.022 0.000 1.112 200 R HN 0.182 nan 8.270 nan 0.000 0.517 201 A N 1.334 124.130 122.820 -0.040 0.000 2.537 201 A HA 0.231 4.550 4.320 -0.001 0.000 0.260 201 A C 1.351 178.869 177.584 -0.110 0.000 1.082 201 A CA 0.676 52.671 52.037 -0.070 0.000 0.765 201 A CB -0.116 18.847 19.000 -0.061 0.000 1.019 201 A HN 0.835 nan 8.150 nan 0.000 0.507 202 A N 3.019 125.733 122.820 -0.176 0.000 1.933 202 A HA 0.154 4.474 4.320 -0.001 0.000 0.218 202 A C 1.979 179.341 177.584 -0.370 0.000 1.175 202 A CA 1.973 53.853 52.037 -0.261 0.000 0.628 202 A CB -0.289 18.483 19.000 -0.379 0.000 0.814 202 A HN 1.736 nan 8.150 nan 0.000 0.444 203 A N -1.359 121.219 122.820 -0.402 0.000 2.387 203 A HA 0.335 4.654 4.320 -0.001 0.000 0.234 203 A C 0.913 178.435 177.584 -0.103 0.000 1.253 203 A CA 0.118 51.966 52.037 -0.314 0.000 0.894 203 A CB 0.167 18.958 19.000 -0.347 0.000 0.963 203 A HN 0.251 nan 8.150 nan 0.000 0.508 204 E N 0.189 120.336 120.200 -0.087 0.000 2.624 204 E HA 0.206 4.555 4.350 -0.001 0.000 0.210 204 E C -1.086 175.501 176.600 -0.022 0.000 0.997 204 E CA 0.017 56.392 56.400 -0.041 0.000 0.999 204 E CB 0.052 29.727 29.700 -0.042 0.000 1.040 204 E HN 0.689 nan 8.360 nan 0.000 0.469 205 N N -0.228 118.464 118.700 -0.014 0.000 2.504 205 N HA 0.347 5.087 4.740 -0.001 0.000 0.268 205 N C -1.087 174.433 175.510 0.016 0.000 1.184 205 N CA -0.546 52.502 53.050 -0.003 0.000 0.875 205 N CB 2.064 40.542 38.487 -0.014 0.000 1.630 205 N HN -0.131 nan 8.380 nan 0.000 0.486 206 I N 2.231 122.811 120.570 0.016 0.000 2.337 206 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 206 I C -0.481 175.644 176.117 0.012 0.000 1.046 206 I CA -0.076 61.238 61.300 0.023 0.000 1.324 206 I CB 0.297 38.308 38.000 0.018 0.000 1.409 206 I HN 0.318 nan 8.210 nan 0.000 0.494 207 I N 8.894 129.473 120.570 0.016 0.000 2.382 207 I HA 0.329 4.498 4.170 -0.001 0.000 0.285 207 I C -2.393 173.720 176.117 -0.006 0.000 1.007 207 I CA -2.097 59.202 61.300 -0.000 0.000 1.142 207 I CB 1.509 39.506 38.000 -0.006 0.000 1.289 207 I HN 0.200 nan 8.210 nan 0.000 0.453 208 P HA 0.199 nan 4.420 nan 0.000 0.271 208 P C -0.924 176.358 177.300 -0.029 0.000 1.216 208 P CA 0.035 63.126 63.100 -0.015 0.000 0.771 208 P CB 0.612 32.303 31.700 -0.015 0.000 0.864 209 N N -0.192 118.489 118.700 -0.031 0.000 2.825 209 N HA 0.460 5.199 4.740 -0.001 0.000 0.253 209 N C -1.244 174.241 175.510 -0.042 0.000 1.426 209 N CA -0.546 52.474 53.050 -0.049 0.000 0.851 209 N CB 1.263 39.708 38.487 -0.071 0.000 1.470 209 N HN 0.298 nan 8.380 nan 0.000 0.517 210 S N -0.691 114.979 115.700 -0.049 0.000 2.672 210 S HA 0.766 5.235 4.470 -0.001 0.000 0.276 210 S C -0.415 174.160 174.600 -0.041 0.000 1.207 210 S CA -0.280 57.897 58.200 -0.038 0.000 1.002 210 S CB 1.486 64.664 63.200 -0.036 0.000 0.998 210 S HN 0.549 nan 8.310 nan 0.000 0.542 211 T N -0.154 114.385 114.554 -0.026 0.000 3.159 211 T HA 0.527 4.876 4.350 -0.001 0.000 0.343 211 T C 0.599 175.293 174.700 -0.010 0.000 1.364 211 T CA -0.100 61.987 62.100 -0.021 0.000 1.102 211 T CB 0.825 69.689 68.868 -0.008 0.000 1.263 211 T HN 0.987 nan 8.240 nan 0.000 0.477 212 G N 1.577 110.373 108.800 -0.008 0.000 2.985 212 G HA2 0.374 4.334 3.960 -0.001 0.000 0.209 212 G HA3 0.374 4.334 3.960 -0.001 0.000 0.209 212 G C 1.550 176.451 174.900 0.002 0.000 1.165 212 G CA 0.676 45.774 45.100 -0.003 0.000 0.776 212 G HN 1.045 nan 8.290 nan 0.000 0.541 213 A N 1.141 123.964 122.820 0.005 0.000 1.917 213 A HA 0.140 4.460 4.320 -0.001 0.000 0.219 213 A C 2.706 180.290 177.584 -0.001 0.000 1.182 213 A CA 2.360 54.400 52.037 0.005 0.000 0.633 213 A CB -0.534 18.470 19.000 0.006 0.000 0.819 213 A HN 0.654 nan 8.150 nan 0.000 0.448 214 A N -0.950 121.869 122.820 -0.000 0.000 1.878 214 A HA 0.015 4.334 4.320 -0.001 0.000 0.213 214 A C 2.090 179.672 177.584 -0.002 0.000 1.192 214 A CA 1.407 53.442 52.037 -0.003 0.000 0.619 214 A CB -0.377 18.621 19.000 -0.002 0.000 0.837 214 A HN 0.457 nan 8.150 nan 0.000 0.446 215 K N -0.257 120.143 120.400 -0.001 0.000 2.034 215 K HA -0.171 4.149 4.320 -0.001 0.000 0.214 215 K C 1.787 178.387 176.600 0.001 0.000 1.051 215 K CA 1.535 57.822 56.287 -0.000 0.000 0.931 215 K CB -0.276 32.223 32.500 -0.001 0.000 0.715 215 K HN 0.424 nan 8.250 nan 0.000 0.446 216 A N 0.598 123.420 122.820 0.003 0.000 2.278 216 A HA 0.033 4.352 4.320 -0.001 0.000 0.212 216 A C 1.578 179.165 177.584 0.005 0.000 1.213 216 A CA -0.006 52.034 52.037 0.006 0.000 0.840 216 A CB -0.231 18.775 19.000 0.011 0.000 0.866 216 A HN 0.266 nan 8.150 nan 0.000 0.489 217 I N 0.284 120.854 120.570 0.000 0.000 2.530 217 I HA -0.149 4.021 4.170 -0.001 0.000 0.257 217 I C 2.086 178.200 176.117 -0.005 0.000 1.179 217 I CA 1.341 62.639 61.300 -0.004 0.000 1.440 217 I CB -0.319 37.675 38.000 -0.010 0.000 1.087 217 I HN 0.251 nan 8.210 nan 0.000 0.440 218 G N -0.234 108.564 108.800 -0.003 0.000 2.559 218 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 218 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 218 G C 1.674 176.573 174.900 -0.002 0.000 1.126 218 G CA 0.353 45.450 45.100 -0.004 0.000 0.778 218 G HN 0.402 nan 8.290 nan 0.000 0.543 219 K N -0.358 120.044 120.400 0.003 0.000 2.296 219 K HA 0.111 4.431 4.320 -0.001 0.000 0.200 219 K C 2.083 178.686 176.600 0.005 0.000 1.048 219 K CA 0.458 56.750 56.287 0.008 0.000 0.966 219 K CB 0.277 32.788 32.500 0.018 0.000 0.754 219 K HN 0.265 nan 8.250 nan 0.000 0.466 220 V N 0.670 120.583 119.914 -0.001 0.000 2.922 220 V HA 0.105 4.224 4.120 -0.001 0.000 0.242 220 V C 0.795 176.873 176.094 -0.026 0.000 1.094 220 V CA 0.605 62.899 62.300 -0.010 0.000 1.106 220 V CB 0.286 32.105 31.823 -0.007 0.000 0.799 220 V HN 0.128 nan 8.190 nan 0.000 0.474 221 I N 1.035 121.590 120.570 -0.025 0.000 2.595 221 I HA 0.269 4.438 4.170 -0.001 0.000 0.275 221 I C -2.120 173.984 176.117 -0.022 0.000 1.092 221 I CA -1.487 59.794 61.300 -0.031 0.000 1.145 221 I CB 1.991 39.970 38.000 -0.036 0.000 1.276 221 I HN 0.075 nan 8.210 nan 0.000 0.497 222 P HA -0.193 nan 4.420 nan 0.000 0.218 222 P C 1.355 178.647 177.300 -0.013 0.000 1.148 222 P CA 1.126 64.217 63.100 -0.014 0.000 0.822 222 P CB 0.126 31.817 31.700 -0.014 0.000 0.784 223 E N 0.804 120.993 120.200 -0.017 0.000 2.409 223 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 223 E C 1.413 178.006 176.600 -0.010 0.000 1.024 223 E CA 0.913 57.304 56.400 -0.015 0.000 0.861 223 E CB -0.822 28.866 29.700 -0.019 0.000 0.788 223 E HN 0.422 nan 8.360 nan 0.000 0.521 224 I N -1.179 119.384 120.570 -0.011 0.000 3.927 224 I HA 0.314 4.483 4.170 -0.001 0.000 0.332 224 I C -0.098 176.016 176.117 -0.005 0.000 1.485 224 I CA -0.850 60.446 61.300 -0.006 0.000 1.131 224 I CB 0.065 38.061 38.000 -0.006 0.000 1.092 224 I HN -0.320 nan 8.210 nan 0.000 0.410 225 D N 2.410 122.806 120.400 -0.006 0.000 2.533 225 D HA 0.233 4.872 4.640 -0.001 0.000 0.236 225 D C 1.587 177.886 176.300 -0.002 0.000 1.137 225 D CA 2.089 56.087 54.000 -0.004 0.000 0.867 225 D CB 0.743 41.541 40.800 -0.003 0.000 1.170 225 D HN 0.574 nan 8.370 nan 0.000 0.474 226 G N 3.518 112.317 108.800 -0.001 0.000 2.189 226 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.267 226 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.267 226 G C 1.028 175.928 174.900 -0.001 0.000 0.975 226 G CA 0.742 45.841 45.100 -0.001 0.000 0.644 226 G HN 0.600 nan 8.290 nan 0.000 0.537 227 K N -0.734 119.665 120.400 -0.001 0.000 2.367 227 K HA 0.455 4.775 4.320 -0.001 0.000 0.194 227 K C 0.801 177.401 176.600 0.000 0.000 1.027 227 K CA 0.219 56.506 56.287 0.000 0.000 1.075 227 K CB 0.424 32.925 32.500 0.002 0.000 0.845 227 K HN 0.400 nan 8.250 nan 0.000 0.529 228 L N 0.192 121.414 121.223 -0.001 0.000 2.354 228 L HA 0.461 4.800 4.340 -0.001 0.000 0.264 228 L C -0.893 175.975 176.870 -0.002 0.000 1.008 228 L CA -0.981 53.858 54.840 -0.002 0.000 0.819 228 L CB 1.873 43.931 42.059 -0.003 0.000 1.339 228 L HN -0.119 nan 8.230 nan 0.000 0.420 229 D N -0.567 119.832 120.400 -0.002 0.000 2.643 229 D HA 0.811 5.450 4.640 -0.001 0.000 0.283 229 D C -0.769 175.531 176.300 -0.002 0.000 1.242 229 D CA 0.406 54.405 54.000 -0.002 0.000 0.863 229 D CB 2.681 43.479 40.800 -0.003 0.000 1.382 229 D HN 0.780 nan 8.370 nan 0.000 0.444 230 G N -1.525 107.274 108.800 -0.001 0.000 2.356 230 G HA2 0.560 4.519 3.960 -0.001 0.000 0.288 230 G HA3 0.560 4.519 3.960 -0.001 0.000 0.288 230 G C -0.693 174.208 174.900 0.001 0.000 1.302 230 G CA 0.150 45.250 45.100 0.000 0.000 0.887 230 G HN 0.847 nan 8.290 nan 0.000 0.521 231 G N -1.581 107.222 108.800 0.005 0.000 2.753 231 G HA2 1.020 4.980 3.960 -0.001 0.000 0.303 231 G HA3 1.020 4.980 3.960 -0.001 0.000 0.303 231 G C -0.753 174.157 174.900 0.016 0.000 1.242 231 G CA 0.639 45.741 45.100 0.004 0.000 0.810 231 G HN 2.136 nan 8.290 nan 0.000 0.515 232 A N -0.971 121.854 122.820 0.009 0.000 2.423 232 A HA 0.821 5.140 4.320 -0.001 0.000 0.304 232 A C -1.236 176.361 177.584 0.021 0.000 1.104 232 A CA -0.540 51.512 52.037 0.026 0.000 0.757 232 A CB 2.015 21.015 19.000 0.001 0.000 1.313 232 A HN 0.354 nan 8.150 nan 0.000 0.423 233 Q N 1.728 121.554 119.800 0.044 0.000 2.347 233 Q HA 0.297 4.636 4.340 -0.001 0.000 0.265 233 Q C -0.974 175.067 176.000 0.068 0.000 1.024 233 Q CA -0.584 55.242 55.803 0.038 0.000 0.731 233 Q CB 1.695 30.451 28.738 0.030 0.000 1.245 233 Q HN 0.627 nan 8.270 nan 0.000 0.472 234 R N 1.336 121.870 120.500 0.057 0.000 2.347 234 R HA 0.383 4.722 4.340 -0.001 0.000 0.304 234 R C 0.372 176.738 176.300 0.109 0.000 1.072 234 R CA -0.138 56.020 56.100 0.097 0.000 0.980 234 R CB 0.440 30.781 30.300 0.069 0.000 0.986 234 R HN 0.457 nan 8.270 nan 0.000 0.448 235 V N 0.446 120.447 119.914 0.146 0.000 3.102 235 V HA 0.557 4.676 4.120 -0.001 0.000 0.312 235 V C -2.547 173.680 176.094 0.221 0.000 1.135 235 V CA -2.653 59.728 62.300 0.135 0.000 1.022 235 V CB 2.678 34.555 31.823 0.090 0.000 1.056 235 V HN 0.426 nan 8.190 nan 0.000 0.436 236 P HA 0.253 nan 4.420 nan 0.000 0.232 236 P C -0.349 177.100 177.300 0.248 0.000 1.738 236 P CA 0.258 63.539 63.100 0.302 0.000 0.948 236 P CB -0.279 31.511 31.700 0.149 0.000 1.943 237 V N -2.851 117.151 119.914 0.148 0.000 2.769 237 V HA 0.800 4.919 4.120 -0.001 0.000 0.312 237 V C 0.973 176.860 176.094 -0.346 0.000 1.061 237 V CA -0.780 61.510 62.300 -0.018 0.000 0.931 237 V CB 1.732 33.534 31.823 -0.036 0.000 1.010 237 V HN 0.020 nan 8.190 nan 0.000 0.433 238 A N 2.220 124.815 122.820 -0.374 0.000 2.081 238 A HA 0.477 4.796 4.320 -0.001 0.000 0.214 238 A C 1.109 178.432 177.584 -0.435 0.000 1.158 238 A CA 1.251 52.884 52.037 -0.673 0.000 0.724 238 A CB -0.068 18.762 19.000 -0.282 0.000 0.826 238 A HN 1.174 nan 8.150 nan 0.000 0.463 239 T N -2.518 111.877 114.554 -0.266 0.000 2.786 239 T HA 0.535 4.884 4.350 -0.001 0.000 0.316 239 T C -0.812 173.784 174.700 -0.174 0.000 1.503 239 T CA 0.645 62.621 62.100 -0.207 0.000 1.019 239 T CB 1.258 70.043 68.868 -0.138 0.000 1.415 239 T HN 1.899 nan 8.240 nan 0.000 0.496 240 G N 1.692 110.371 108.800 -0.202 0.000 3.225 240 G HA2 0.294 4.254 3.960 -0.001 0.000 0.686 240 G HA3 0.294 4.254 3.960 -0.001 0.000 0.686 240 G C -0.701 174.041 174.900 -0.264 0.000 1.105 240 G CA -0.121 44.872 45.100 -0.179 0.000 0.831 240 G HN 0.911 nan 8.290 nan 0.000 0.578 241 S N -0.027 115.447 115.700 -0.378 0.000 2.618 241 S HA 0.855 5.325 4.470 -0.001 0.000 0.277 241 S C -1.097 173.336 174.600 -0.278 0.000 1.138 241 S CA -0.752 57.098 58.200 -0.583 0.000 0.844 241 S CB 2.099 64.423 63.200 -1.459 0.000 1.127 241 S HN 1.660 nan 8.310 nan 0.000 0.474 242 L N 1.675 122.788 121.223 -0.182 0.000 2.438 242 L HA 0.608 4.947 4.340 -0.001 0.000 0.270 242 L C -0.961 175.910 176.870 0.002 0.000 0.972 242 L CA 0.180 54.906 54.840 -0.191 0.000 0.831 242 L CB 1.927 43.646 42.059 -0.566 0.000 1.273 242 L HN 0.660 nan 8.230 nan 0.000 0.405 243 T N 3.919 118.520 114.554 0.079 0.000 2.749 243 T HA 0.412 4.761 4.350 -0.001 0.000 0.287 243 T C -0.502 174.152 174.700 -0.077 0.000 0.970 243 T CA -0.331 61.798 62.100 0.049 0.000 0.980 243 T CB 0.630 69.525 68.868 0.045 0.000 0.924 243 T HN 0.529 nan 8.240 nan 0.000 0.456 244 E N 2.300 122.458 120.200 -0.069 0.000 2.156 244 E HA 0.435 4.784 4.350 -0.001 0.000 0.279 244 E C -1.039 175.538 176.600 -0.040 0.000 0.965 244 E CA -0.808 55.543 56.400 -0.081 0.000 0.789 244 E CB 1.482 31.130 29.700 -0.087 0.000 1.098 244 E HN 0.226 nan 8.360 nan 0.000 0.397 245 L N 2.993 124.197 121.223 -0.032 0.000 2.349 245 L HA 0.365 4.704 4.340 -0.001 0.000 0.278 245 L C -0.950 175.914 176.870 -0.011 0.000 0.996 245 L CA -0.168 54.666 54.840 -0.010 0.000 0.825 245 L CB 1.904 43.969 42.059 0.011 0.000 1.243 245 L HN 0.345 nan 8.230 nan 0.000 0.412 246 T N 5.109 119.655 114.554 -0.013 0.000 2.758 246 T HA 0.698 5.047 4.350 -0.001 0.000 0.285 246 T C -0.509 174.184 174.700 -0.012 0.000 0.981 246 T CA -0.440 61.651 62.100 -0.015 0.000 0.965 246 T CB 1.158 70.016 68.868 -0.018 0.000 0.927 246 T HN 0.555 nan 8.240 nan 0.000 0.448 247 V N 0.677 120.582 119.914 -0.015 0.000 3.007 247 V HA 0.859 4.978 4.120 -0.001 0.000 0.311 247 V C -0.672 175.411 176.094 -0.019 0.000 1.120 247 V CA -1.059 61.234 62.300 -0.013 0.000 0.980 247 V CB 1.893 33.711 31.823 -0.008 0.000 1.033 247 V HN 0.560 nan 8.190 nan 0.000 0.429 248 V N 4.415 124.323 119.914 -0.010 0.000 2.394 248 V HA 0.562 4.681 4.120 -0.001 0.000 0.282 248 V C 0.000 176.096 176.094 0.002 0.000 1.031 248 V CA -0.339 61.956 62.300 -0.008 0.000 0.881 248 V CB 1.144 32.966 31.823 -0.002 0.000 0.982 248 V HN 0.800 nan 8.190 nan 0.000 0.451 249 L N 3.054 124.279 121.223 0.002 0.000 2.322 249 L HA 0.539 4.878 4.340 -0.001 0.000 0.269 249 L C 1.127 178.025 176.870 0.046 0.000 1.012 249 L CA -0.568 54.292 54.840 0.033 0.000 0.815 249 L CB 1.989 44.063 42.059 0.025 0.000 1.295 249 L HN 0.559 nan 8.230 nan 0.000 0.438 250 E N 0.126 120.368 120.200 0.069 0.000 2.072 250 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 250 E C 0.449 177.091 176.600 0.070 0.000 0.982 250 E CA 0.720 57.154 56.400 0.057 0.000 0.803 250 E CB 0.264 29.994 29.700 0.049 0.000 0.755 250 E HN 0.300 nan 8.360 nan 0.000 0.453 251 K N 0.914 121.385 120.400 0.118 0.000 2.319 251 K HA -0.045 4.274 4.320 -0.001 0.000 0.265 251 K C 0.762 177.422 176.600 0.099 0.000 1.000 251 K CA 0.145 56.512 56.287 0.133 0.000 0.943 251 K CB 0.722 33.376 32.500 0.257 0.000 0.950 251 K HN -0.008 nan 8.250 nan 0.000 0.485 252 Q N 0.892 120.738 119.800 0.077 0.000 2.387 252 Q HA 0.021 4.360 4.340 -0.001 0.000 0.212 252 Q C -0.048 175.975 176.000 0.038 0.000 0.925 252 Q CA 1.018 56.849 55.803 0.046 0.000 0.901 252 Q CB 0.553 29.311 28.738 0.034 0.000 1.020 252 Q HN 0.608 nan 8.270 nan 0.000 0.545 253 D N 1.283 121.713 120.400 0.050 0.000 3.088 253 D HA 0.167 4.807 4.640 -0.001 0.000 0.310 253 D C -0.710 175.616 176.300 0.044 0.000 1.351 253 D CA -0.065 53.957 54.000 0.038 0.000 0.921 253 D CB 0.862 41.683 40.800 0.035 0.000 1.045 253 D HN -0.118 nan 8.370 nan 0.000 0.504 254 V N 1.591 121.520 119.914 0.026 0.000 2.572 254 V HA 0.141 4.261 4.120 -0.001 0.000 0.291 254 V C 1.139 177.219 176.094 -0.022 0.000 1.039 254 V CA 0.085 62.381 62.300 -0.006 0.000 1.055 254 V CB 1.186 32.923 31.823 -0.142 0.000 0.969 254 V HN 0.347 nan 8.190 nan 0.000 0.482 255 T N 1.288 115.842 114.554 0.000 0.000 2.950 255 T HA 0.499 4.848 4.350 -0.001 0.000 0.288 255 T C 1.001 175.699 174.700 -0.002 0.000 1.035 255 T CA -0.608 61.496 62.100 0.005 0.000 1.028 255 T CB 1.674 70.561 68.868 0.031 0.000 1.109 255 T HN 0.098 nan 8.240 nan 0.000 0.514 256 V N 1.444 121.366 119.914 0.013 0.000 2.252 256 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 256 V C 2.709 178.844 176.094 0.069 0.000 1.056 256 V CA 2.344 64.666 62.300 0.037 0.000 1.022 256 V CB -1.079 30.768 31.823 0.041 0.000 0.641 256 V HN 0.931 nan 8.190 nan 0.000 0.445 257 E N -0.251 119.989 120.200 0.068 0.000 2.118 257 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 257 E C 2.226 178.880 176.600 0.091 0.000 0.992 257 E CA 1.316 57.765 56.400 0.081 0.000 0.804 257 E CB -0.350 29.388 29.700 0.063 0.000 0.741 257 E HN 0.645 nan 8.360 nan 0.000 0.458 258 Q N -0.049 119.812 119.800 0.102 0.000 2.061 258 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 258 Q C 2.221 178.370 176.000 0.248 0.000 0.984 258 Q CA 1.553 57.461 55.803 0.176 0.000 0.846 258 Q CB -0.060 28.821 28.738 0.239 0.000 0.902 258 Q HN 0.176 nan 8.270 nan 0.000 0.421 259 V N 1.466 121.456 119.914 0.126 0.000 2.261 259 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 259 V C 1.782 177.927 176.094 0.085 0.000 1.047 259 V CA 1.855 64.200 62.300 0.075 0.000 1.015 259 V CB -0.611 31.187 31.823 -0.042 0.000 0.642 259 V HN 0.394 nan 8.190 nan 0.000 0.446 260 N N 0.004 118.781 118.700 0.129 0.000 2.120 260 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 260 N C 1.913 177.443 175.510 0.033 0.000 1.024 260 N CA 1.645 54.807 53.050 0.187 0.000 0.852 260 N CB -0.293 38.383 38.487 0.315 0.000 1.003 260 N HN 0.620 nan 8.380 nan 0.000 0.424 261 E N 0.730 120.941 120.200 0.018 0.000 2.072 261 E HA 0.001 4.351 4.350 -0.001 0.000 0.191 261 E C 1.831 178.373 176.600 -0.096 0.000 0.985 261 E CA 1.194 57.554 56.400 -0.066 0.000 0.801 261 E CB -0.245 29.446 29.700 -0.015 0.000 0.750 261 E HN 0.316 nan 8.360 nan 0.000 0.452 262 A N 0.544 123.356 122.820 -0.012 0.000 1.917 262 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 262 A C 2.151 179.692 177.584 -0.071 0.000 1.182 262 A CA 1.938 53.967 52.037 -0.013 0.000 0.633 262 A CB -0.496 18.583 19.000 0.131 0.000 0.819 262 A HN 0.286 nan 8.150 nan 0.000 0.448 263 M N -0.683 118.818 119.600 -0.164 0.000 2.123 263 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 263 M C 2.144 178.260 176.300 -0.306 0.000 1.069 263 M CA 1.813 56.953 55.300 -0.268 0.000 1.133 263 M CB -1.137 30.927 32.600 -0.894 0.000 1.356 263 M HN 0.541 nan 8.290 nan 0.000 0.415 264 K N 0.745 120.823 120.400 -0.535 0.000 2.063 264 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 264 K C 1.538 177.913 176.600 -0.374 0.000 1.048 264 K CA 1.685 57.489 56.287 -0.805 0.000 0.928 264 K CB -0.157 31.666 32.500 -1.128 0.000 0.713 264 K HN 0.436 nan 8.250 nan 0.000 0.442 265 N N -0.225 118.331 118.700 -0.239 0.000 2.364 265 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 265 N C 1.101 176.573 175.510 -0.064 0.000 1.022 265 N CA 0.667 53.638 53.050 -0.132 0.000 0.883 265 N CB 0.007 38.434 38.487 -0.100 0.000 0.965 265 N HN 0.212 nan 8.380 nan 0.000 0.438 266 A N 0.770 123.578 122.820 -0.021 0.000 2.345 266 A HA 0.122 4.441 4.320 -0.001 0.000 0.225 266 A C 0.761 178.454 177.584 0.181 0.000 1.243 266 A CA -0.421 51.675 52.037 0.099 0.000 0.875 266 A CB -0.064 19.040 19.000 0.173 0.000 0.929 266 A HN 0.249 nan 8.150 nan 0.000 0.502 267 S N 1.292 117.002 115.700 0.017 0.000 2.572 267 S HA 0.458 4.927 4.470 -0.001 0.000 0.279 267 S C -0.030 174.621 174.600 0.085 0.000 1.341 267 S CA 0.146 58.340 58.200 -0.009 0.000 1.043 267 S CB 0.627 63.737 63.200 -0.150 0.000 0.887 267 S HN 0.758 nan 8.310 nan 0.000 0.516 268 N N 0.116 118.906 118.700 0.149 0.000 3.517 268 N HA 0.167 4.907 4.740 -0.001 0.000 0.329 268 N C 0.171 175.847 175.510 0.277 0.000 1.569 268 N CA -0.404 52.756 53.050 0.183 0.000 0.852 268 N CB -0.213 38.381 38.487 0.177 0.000 1.955 268 N HN 0.577 nan 8.380 nan 0.000 0.555 269 E N -0.421 119.934 120.200 0.258 0.000 2.153 269 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 269 E C 0.766 177.587 176.600 0.369 0.000 0.988 269 E CA 1.738 58.299 56.400 0.267 0.000 0.811 269 E CB -0.226 29.559 29.700 0.143 0.000 0.746 269 E HN 0.428 nan 8.360 nan 0.000 0.466 270 S N -0.246 115.668 115.700 0.355 0.000 2.441 270 S HA 0.087 4.556 4.470 -0.001 0.000 0.224 270 S C -0.008 174.858 174.600 0.444 0.000 1.043 270 S CA -0.059 58.358 58.200 0.362 0.000 0.948 270 S CB 0.085 63.469 63.200 0.307 0.000 0.810 270 S HN 0.232 nan 8.310 nan 0.000 0.504 271 F N 2.872 122.921 119.950 0.165 0.000 2.325 271 F HA 0.666 5.192 4.527 -0.001 0.000 0.369 271 F C 0.429 176.147 175.800 -0.137 0.000 1.095 271 F CA -1.807 56.222 58.000 0.047 0.000 1.082 271 F CB 0.148 39.179 39.000 0.052 0.000 1.289 271 F HN 0.025 nan 8.300 nan 0.000 0.462 272 G N 3.915 112.332 108.800 -0.639 0.000 2.522 272 G HA2 0.348 4.308 3.960 -0.001 0.000 0.304 272 G HA3 0.348 4.308 3.960 -0.001 0.000 0.304 272 G C -2.269 172.251 174.900 -0.633 0.000 1.210 272 G CA -0.413 43.984 45.100 -1.173 0.000 0.960 272 G HN 0.597 nan 8.290 nan 0.000 0.497 273 Y N -0.480 119.516 120.300 -0.508 0.000 2.361 273 Y HA 0.571 5.121 4.550 -0.001 0.000 0.328 273 Y C -0.359 175.484 175.900 -0.095 0.000 1.044 273 Y CA -0.711 57.240 58.100 -0.248 0.000 1.085 273 Y CB 2.224 40.544 38.460 -0.234 0.000 1.194 273 Y HN 0.736 nan 8.280 nan 0.000 0.438 274 T N 4.010 118.249 114.554 -0.525 0.000 2.906 274 T HA 0.417 4.766 4.350 -0.001 0.000 0.295 274 T C -0.289 174.132 174.700 -0.466 0.000 1.061 274 T CA -0.421 61.469 62.100 -0.350 0.000 1.000 274 T CB 1.549 70.336 68.868 -0.136 0.000 1.103 274 T HN 0.847 nan 8.240 nan 0.000 0.486 275 E N 1.181 121.244 120.200 -0.229 0.000 2.676 275 E HA 0.163 4.512 4.350 -0.001 0.000 0.222 275 E C -0.807 175.758 176.600 -0.058 0.000 0.968 275 E CA -0.373 55.949 56.400 -0.130 0.000 1.090 275 E CB 0.612 30.292 29.700 -0.034 0.000 1.066 275 E HN 0.540 nan 8.360 nan 0.000 0.496 276 D N 1.841 122.206 120.400 -0.058 0.000 2.302 276 D HA 0.058 4.697 4.640 -0.001 0.000 0.248 276 D C -0.018 176.263 176.300 -0.033 0.000 1.094 276 D CA 0.055 54.031 54.000 -0.039 0.000 0.897 276 D CB 0.967 41.739 40.800 -0.046 0.000 1.200 276 D HN -0.000 nan 8.370 nan 0.000 0.429 277 E N 1.638 121.825 120.200 -0.022 0.000 1.999 277 E HA 0.112 4.461 4.350 -0.001 0.000 0.296 277 E C 0.379 176.958 176.600 -0.035 0.000 1.187 277 E CA -0.143 56.255 56.400 -0.004 0.000 1.229 277 E CB -0.300 29.402 29.700 0.003 0.000 1.131 277 E HN 0.418 nan 8.360 nan 0.000 0.478 278 I N -1.275 119.246 120.570 -0.082 0.000 3.156 278 I HA 0.448 4.617 4.170 -0.001 0.000 0.306 278 I C 0.387 176.326 176.117 -0.297 0.000 1.048 278 I CA -0.951 60.205 61.300 -0.240 0.000 1.207 278 I CB 0.793 38.544 38.000 -0.415 0.000 1.456 278 I HN -0.016 nan 8.210 nan 0.000 0.616 279 V N -0.208 119.434 119.914 -0.453 0.000 3.156 279 V HA 0.472 4.591 4.120 -0.001 0.000 0.311 279 V C 1.057 176.724 176.094 -0.711 0.000 1.208 279 V CA 0.070 62.101 62.300 -0.448 0.000 1.063 279 V CB 0.940 32.677 31.823 -0.143 0.000 1.098 279 V HN 1.009 nan 8.190 nan 0.000 0.452 280 S N 0.601 116.061 115.700 -0.400 0.000 2.368 280 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 280 S C 1.979 176.424 174.600 -0.259 0.000 1.030 280 S CA 1.912 59.927 58.200 -0.308 0.000 0.999 280 S CB -1.181 62.049 63.200 0.050 0.000 0.844 280 S HN 1.934 nan 8.310 nan 0.000 0.459 281 S N 2.155 117.745 115.700 -0.183 0.000 2.465 281 S HA -0.157 4.312 4.470 -0.001 0.000 0.241 281 S C 1.165 175.666 174.600 -0.165 0.000 1.000 281 S CA 1.248 59.363 58.200 -0.141 0.000 0.964 281 S CB -0.765 62.377 63.200 -0.098 0.000 0.763 281 S HN 0.533 nan 8.310 nan 0.000 0.512 282 D N 1.445 121.697 120.400 -0.246 0.000 2.348 282 D HA 0.008 4.647 4.640 -0.001 0.000 0.216 282 D C 1.764 177.938 176.300 -0.209 0.000 0.970 282 D CA 1.104 54.965 54.000 -0.233 0.000 0.889 282 D CB 0.145 40.768 40.800 -0.295 0.000 0.912 282 D HN 0.639 nan 8.370 nan 0.000 0.524 283 V N -2.464 117.319 119.914 -0.218 0.000 3.528 283 V HA 0.183 4.302 4.120 -0.001 0.000 0.294 283 V C 0.658 176.717 176.094 -0.058 0.000 1.404 283 V CA -0.384 61.848 62.300 -0.113 0.000 1.065 283 V CB 0.027 31.803 31.823 -0.079 0.000 0.904 283 V HN -0.240 nan 8.190 nan 0.000 0.435 284 V N 3.208 123.074 119.914 -0.080 0.000 2.493 284 V HA 0.490 4.609 4.120 -0.001 0.000 0.292 284 V C 1.729 177.801 176.094 -0.036 0.000 1.016 284 V CA 1.501 63.768 62.300 -0.056 0.000 1.097 284 V CB -0.346 31.439 31.823 -0.064 0.000 0.947 284 V HN 1.012 nan 8.190 nan 0.000 0.479 285 G N 4.047 112.837 108.800 -0.017 0.000 2.159 285 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 285 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 285 G C 0.127 175.018 174.900 -0.016 0.000 0.977 285 G CA 0.329 45.421 45.100 -0.013 0.000 0.652 285 G HN 0.922 nan 8.290 nan 0.000 0.531 286 M N -0.226 119.373 119.600 -0.003 0.000 2.227 286 M HA 0.688 5.167 4.480 -0.001 0.000 0.316 286 M C 1.301 177.599 176.300 -0.003 0.000 1.144 286 M CA 0.678 55.969 55.300 -0.015 0.000 1.121 286 M CB 1.136 33.758 32.600 0.038 0.000 1.440 286 M HN 0.393 nan 8.290 nan 0.000 0.473 287 T N -2.542 111.959 114.554 -0.089 0.000 3.044 287 T HA 0.286 4.635 4.350 -0.001 0.000 0.260 287 T C 0.047 174.734 174.700 -0.022 0.000 1.019 287 T CA -0.341 61.715 62.100 -0.073 0.000 0.921 287 T CB -0.563 68.230 68.868 -0.126 0.000 1.053 287 T HN 0.652 nan 8.240 nan 0.000 0.533 288 Y N 1.655 122.003 120.300 0.081 0.000 2.610 288 Y HA 0.365 4.914 4.550 -0.001 0.000 0.332 288 Y C 2.007 178.000 175.900 0.154 0.000 1.201 288 Y CA -0.337 57.838 58.100 0.126 0.000 1.465 288 Y CB 0.663 39.212 38.460 0.147 0.000 1.283 288 Y HN 0.216 nan 8.280 nan 0.000 0.563 289 G N 1.335 110.343 108.800 0.347 0.000 2.448 289 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.218 289 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.218 289 G C 0.219 175.289 174.900 0.283 0.000 1.135 289 G CA 0.751 46.005 45.100 0.258 0.000 0.784 289 G HN 0.469 nan 8.290 nan 0.000 0.543 290 S N -1.400 114.515 115.700 0.358 0.000 2.533 290 S HA 0.539 5.008 4.470 -0.001 0.000 0.271 290 S C -2.167 172.656 174.600 0.371 0.000 1.143 290 S CA -0.651 57.774 58.200 0.375 0.000 0.891 290 S CB 1.596 65.016 63.200 0.368 0.000 1.105 290 S HN 0.311 nan 8.310 nan 0.000 0.468 291 L N 4.973 126.386 121.223 0.315 0.000 2.427 291 L HA 0.619 4.958 4.340 -0.001 0.000 0.264 291 L C -1.141 175.832 176.870 0.172 0.000 0.989 291 L CA -0.423 54.495 54.840 0.129 0.000 0.865 291 L CB 0.763 42.941 42.059 0.198 0.000 1.209 291 L HN 0.706 nan 8.230 nan 0.000 0.430 292 F N 4.114 124.008 119.950 -0.093 0.000 2.495 292 F HA 0.267 4.793 4.527 -0.001 0.000 0.365 292 F C 0.468 176.195 175.800 -0.122 0.000 1.090 292 F CA 0.239 58.214 58.000 -0.041 0.000 1.235 292 F CB 0.533 39.481 39.000 -0.087 0.000 1.119 292 F HN 0.560 nan 8.300 nan 0.000 0.562 293 D N 5.573 125.552 120.400 -0.702 0.000 2.473 293 D HA 0.281 4.920 4.640 -0.001 0.000 0.226 293 D C 0.723 176.700 176.300 -0.539 0.000 1.089 293 D CA 0.024 53.777 54.000 -0.412 0.000 0.883 293 D CB 1.328 42.042 40.800 -0.142 0.000 1.029 293 D HN 0.704 nan 8.370 nan 0.000 0.517 294 A N 2.640 125.269 122.820 -0.320 0.000 2.070 294 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 294 A C 2.005 179.562 177.584 -0.045 0.000 1.159 294 A CA 1.914 53.932 52.037 -0.032 0.000 0.656 294 A CB -0.610 18.383 19.000 -0.011 0.000 0.800 294 A HN 0.602 nan 8.150 nan 0.000 0.453 295 T N -3.056 111.444 114.554 -0.089 0.000 3.072 295 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 295 T C 1.427 176.095 174.700 -0.053 0.000 1.127 295 T CA 1.364 63.440 62.100 -0.040 0.000 1.107 295 T CB -0.203 68.655 68.868 -0.016 0.000 0.910 295 T HN 0.609 nan 8.240 nan 0.000 0.513 296 Q N 0.688 120.419 119.800 -0.116 0.000 2.247 296 Q HA 0.160 4.499 4.340 -0.001 0.000 0.211 296 Q C -0.123 175.810 176.000 -0.111 0.000 0.861 296 Q CA -0.099 55.626 55.803 -0.129 0.000 0.949 296 Q CB 0.629 29.240 28.738 -0.211 0.000 1.115 296 Q HN 0.419 nan 8.270 nan 0.000 0.507 297 T N 2.193 116.706 114.554 -0.068 0.000 2.853 297 T HA 0.214 4.564 4.350 -0.001 0.000 0.298 297 T C -0.008 174.692 174.700 0.001 0.000 0.978 297 T CA 0.407 62.510 62.100 0.005 0.000 1.152 297 T CB 0.454 69.393 68.868 0.118 0.000 0.914 297 T HN 0.100 nan 8.240 nan 0.000 0.539 298 R N 1.817 122.312 120.500 -0.008 0.000 2.686 298 R HA 0.618 4.957 4.340 -0.001 0.000 0.283 298 R C -1.490 174.799 176.300 -0.019 0.000 0.978 298 R CA -0.865 55.227 56.100 -0.013 0.000 0.897 298 R CB 2.220 32.507 30.300 -0.021 0.000 1.192 298 R HN 0.348 nan 8.270 nan 0.000 0.457 299 V N 3.726 123.628 119.914 -0.019 0.000 2.378 299 V HA 0.306 4.426 4.120 -0.001 0.000 0.288 299 V C -0.498 175.583 176.094 -0.020 0.000 1.016 299 V CA -0.723 61.560 62.300 -0.028 0.000 0.840 299 V CB 1.511 33.314 31.823 -0.033 0.000 0.994 299 V HN 0.648 nan 8.190 nan 0.000 0.431 300 M N 5.275 124.862 119.600 -0.022 0.000 2.080 300 M HA 0.527 5.007 4.480 -0.001 0.000 0.350 300 M C -0.277 176.014 176.300 -0.015 0.000 1.173 300 M CA 0.312 55.602 55.300 -0.016 0.000 1.052 300 M CB 1.012 33.603 32.600 -0.016 0.000 1.577 300 M HN 0.518 nan 8.290 nan 0.000 0.455 301 S N 4.113 119.807 115.700 -0.010 0.000 2.552 301 S HA 0.784 5.253 4.470 -0.001 0.000 0.314 301 S C -1.165 173.432 174.600 -0.005 0.000 1.099 301 S CA -0.789 57.406 58.200 -0.008 0.000 1.070 301 S CB 1.379 64.576 63.200 -0.005 0.000 0.998 301 S HN 0.551 nan 8.310 nan 0.000 0.474 302 V N 3.202 123.114 119.914 -0.004 0.000 2.380 302 V HA 0.687 4.806 4.120 -0.001 0.000 0.286 302 V C 0.979 177.073 176.094 -0.001 0.000 1.015 302 V CA 0.066 62.365 62.300 -0.002 0.000 0.834 302 V CB 0.483 32.304 31.823 -0.003 0.000 1.009 302 V HN 1.184 nan 8.190 nan 0.000 0.428 303 G N 4.959 113.759 108.800 0.000 0.000 2.634 303 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.309 303 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.309 303 G C 0.443 175.344 174.900 0.002 0.000 1.265 303 G CA 0.807 45.908 45.100 0.002 0.000 0.998 303 G HN 0.645 nan 8.290 nan 0.000 0.551 304 D N 2.025 122.427 120.400 0.003 0.000 2.336 304 D HA 0.121 4.761 4.640 -0.001 0.000 0.229 304 D C 1.265 177.567 176.300 0.003 0.000 1.061 304 D CA 0.554 54.557 54.000 0.005 0.000 0.875 304 D CB 0.022 40.825 40.800 0.006 0.000 0.904 304 D HN 0.391 nan 8.370 nan 0.000 0.525 305 R N 0.784 121.284 120.500 0.001 0.000 2.387 305 R HA 0.451 4.790 4.340 -0.001 0.000 0.314 305 R C -0.113 176.183 176.300 -0.006 0.000 0.958 305 R CA -0.469 55.630 56.100 -0.001 0.000 0.846 305 R CB 1.799 32.098 30.300 -0.001 0.000 1.147 305 R HN -0.015 nan 8.270 nan 0.000 0.447 306 Q N 2.751 122.546 119.800 -0.009 0.000 2.356 306 Q HA 0.473 4.812 4.340 -0.001 0.000 0.270 306 Q C -0.934 175.054 176.000 -0.021 0.000 1.058 306 Q CA -0.774 55.019 55.803 -0.017 0.000 0.802 306 Q CB 2.950 31.673 28.738 -0.024 0.000 1.303 306 Q HN 0.351 nan 8.270 nan 0.000 0.444 307 L N 2.334 123.543 121.223 -0.024 0.000 2.313 307 L HA 0.602 4.942 4.340 -0.001 0.000 0.283 307 L C -0.918 175.929 176.870 -0.038 0.000 1.013 307 L CA -0.980 53.844 54.840 -0.028 0.000 0.816 307 L CB 1.829 43.875 42.059 -0.021 0.000 1.236 307 L HN 0.342 nan 8.230 nan 0.000 0.419 308 V N 4.053 123.938 119.914 -0.048 0.000 2.495 308 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 308 V C -0.206 175.865 176.094 -0.038 0.000 1.031 308 V CA -0.732 61.532 62.300 -0.060 0.000 0.871 308 V CB 2.025 33.779 31.823 -0.115 0.000 0.988 308 V HN 0.609 nan 8.190 nan 0.000 0.432 309 K N 4.103 124.487 120.400 -0.028 0.000 2.345 309 K HA 0.820 5.139 4.320 -0.001 0.000 0.255 309 K C -1.204 175.390 176.600 -0.009 0.000 0.934 309 K CA -0.453 55.821 56.287 -0.022 0.000 0.801 309 K CB 2.182 34.662 32.500 -0.034 0.000 1.137 309 K HN 0.614 nan 8.250 nan 0.000 0.424 310 V N -0.727 119.187 119.914 -0.001 0.000 3.102 310 V HA 0.985 5.104 4.120 -0.001 0.000 0.312 310 V C -1.232 174.789 176.094 -0.122 0.000 1.135 310 V CA -0.962 61.334 62.300 -0.007 0.000 1.022 310 V CB 1.581 33.557 31.823 0.255 0.000 1.056 310 V HN 0.888 nan 8.190 nan 0.000 0.436 311 A N 1.014 123.645 122.820 -0.315 0.000 2.520 311 A HA 1.031 5.351 4.320 -0.001 0.000 0.298 311 A C -0.474 176.831 177.584 -0.464 0.000 1.051 311 A CA -0.205 51.620 52.037 -0.354 0.000 0.690 311 A CB 1.668 20.425 19.000 -0.404 0.000 1.281 311 A HN 2.514 nan 8.150 nan 0.000 0.402 312 A N 1.007 123.658 122.820 -0.282 0.000 2.374 312 A HA 0.692 5.011 4.320 -0.001 0.000 0.305 312 A C -1.195 176.362 177.584 -0.044 0.000 1.053 312 A CA -0.456 51.518 52.037 -0.105 0.000 0.726 312 A CB 0.486 19.582 19.000 0.160 0.000 1.229 312 A HN 0.854 nan 8.150 nan 0.000 0.431 313 W N 1.243 122.606 121.300 0.105 0.000 2.184 313 W HA 0.540 5.199 4.660 -0.002 0.000 0.338 313 W C -0.176 176.541 176.519 0.330 0.000 1.257 313 W CA 0.601 58.039 57.345 0.155 0.000 1.243 313 W CB 0.679 30.170 29.460 0.052 0.000 1.122 313 W HN 0.672 nan 8.180 nan 0.000 0.585 314 Y N -0.561 119.911 120.300 0.287 0.000 2.482 314 Y HA 0.276 4.825 4.550 -0.001 0.000 0.334 314 Y C -0.968 175.009 175.900 0.128 0.000 1.091 314 Y CA -2.599 55.620 58.100 0.197 0.000 1.027 314 Y CB 0.483 39.035 38.460 0.153 0.000 1.306 314 Y HN 0.322 nan 8.280 nan 0.000 0.446 315 D N 2.985 123.482 120.400 0.162 0.000 2.383 315 D HA 0.030 4.670 4.640 -0.001 0.000 0.245 315 D C 0.726 177.074 176.300 0.080 0.000 1.263 315 D CA 0.322 54.340 54.000 0.030 0.000 0.936 315 D CB 0.126 40.954 40.800 0.047 0.000 1.053 315 D HN 0.850 nan 8.370 nan 0.000 0.507 316 N N 2.760 121.408 118.700 -0.087 0.000 2.334 316 N HA -0.235 4.504 4.740 -0.001 0.000 0.187 316 N C 1.025 176.623 175.510 0.146 0.000 1.016 316 N CA 1.184 54.278 53.050 0.073 0.000 0.879 316 N CB 0.090 38.465 38.487 -0.186 0.000 0.965 316 N HN 0.498 nan 8.380 nan 0.000 0.438 317 E N -0.354 119.893 120.200 0.079 0.000 2.021 317 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 317 E C 1.732 178.420 176.600 0.147 0.000 0.971 317 E CA 0.939 57.402 56.400 0.105 0.000 0.825 317 E CB -0.124 29.599 29.700 0.039 0.000 0.788 317 E HN 0.236 nan 8.360 nan 0.000 0.460 318 M N 0.801 120.459 119.600 0.097 0.000 2.200 318 M HA -0.042 4.438 4.480 -0.001 0.000 0.265 318 M C 2.131 178.495 176.300 0.107 0.000 1.066 318 M CA 1.412 56.762 55.300 0.083 0.000 1.127 318 M CB -0.040 32.585 32.600 0.042 0.000 1.379 318 M HN -0.093 nan 8.290 nan 0.000 0.420 319 S N -0.690 115.105 115.700 0.158 0.000 2.348 319 S HA -0.187 4.282 4.470 -0.001 0.000 0.221 319 S C 1.809 176.527 174.600 0.196 0.000 1.033 319 S CA 1.530 59.847 58.200 0.196 0.000 1.010 319 S CB -0.745 62.630 63.200 0.292 0.000 0.891 319 S HN 0.653 nan 8.310 nan 0.000 0.442 320 Y N 2.465 122.850 120.300 0.142 0.000 2.207 320 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 320 Y C 2.507 178.453 175.900 0.078 0.000 1.156 320 Y CA 1.720 59.892 58.100 0.119 0.000 1.182 320 Y CB -0.790 37.752 38.460 0.136 0.000 0.979 320 Y HN 0.194 nan 8.280 nan 0.000 0.521 321 T N 0.234 114.834 114.554 0.078 0.000 2.812 321 T HA -0.094 4.255 4.350 -0.001 0.000 0.264 321 T C 2.157 176.797 174.700 -0.099 0.000 1.042 321 T CA 1.187 63.281 62.100 -0.010 0.000 1.140 321 T CB -0.698 68.216 68.868 0.077 0.000 0.870 321 T HN 0.455 nan 8.240 nan 0.000 0.445 322 A N 1.707 124.488 122.820 -0.065 0.000 1.883 322 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 322 A C 2.383 179.863 177.584 -0.173 0.000 1.186 322 A CA 1.311 53.287 52.037 -0.101 0.000 0.624 322 A CB -0.597 18.367 19.000 -0.061 0.000 0.822 322 A HN 0.332 nan 8.150 nan 0.000 0.444 323 Q N -0.943 118.759 119.800 -0.164 0.000 2.061 323 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 323 Q C 2.162 177.999 176.000 -0.271 0.000 0.984 323 Q CA 1.627 57.317 55.803 -0.190 0.000 0.846 323 Q CB -0.683 27.981 28.738 -0.123 0.000 0.902 323 Q HN 0.609 nan 8.270 nan 0.000 0.421 324 L N 0.184 121.172 121.223 -0.392 0.000 2.046 324 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 324 L C 2.220 178.974 176.870 -0.192 0.000 1.077 324 L CA 1.260 55.901 54.840 -0.331 0.000 0.747 324 L CB -0.334 41.481 42.059 -0.407 0.000 0.896 324 L HN -0.041 nan 8.230 nan 0.000 0.432 325 V N -0.615 119.183 119.914 -0.194 0.000 2.453 325 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 325 V C 2.619 178.576 176.094 -0.229 0.000 1.048 325 V CA 1.639 63.841 62.300 -0.162 0.000 1.049 325 V CB -0.623 31.121 31.823 -0.131 0.000 0.672 325 V HN 0.417 nan 8.190 nan 0.000 0.457 326 R N 0.093 120.364 120.500 -0.382 0.000 2.096 326 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 326 R C 2.422 178.412 176.300 -0.517 0.000 1.139 326 R CA 2.124 57.788 56.100 -0.727 0.000 0.952 326 R CB -0.881 28.575 30.300 -1.407 0.000 0.854 326 R HN 0.470 nan 8.270 nan 0.000 0.436 327 T N 1.661 116.087 114.554 -0.213 0.000 2.788 327 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 327 T C 1.683 176.450 174.700 0.112 0.000 1.044 327 T CA 1.116 63.304 62.100 0.146 0.000 1.139 327 T CB -0.227 68.725 68.868 0.141 0.000 0.867 327 T HN 0.075 nan 8.240 nan 0.000 0.454 328 L N 1.674 122.897 121.223 -0.001 0.000 1.989 328 L HA 0.018 4.358 4.340 -0.001 0.000 0.211 328 L C 2.638 179.511 176.870 0.006 0.000 1.071 328 L CA 2.132 56.969 54.840 -0.005 0.000 0.749 328 L CB -1.258 40.773 42.059 -0.048 0.000 0.890 328 L HN 0.220 nan 8.230 nan 0.000 0.431 329 A N -1.498 121.307 122.820 -0.025 0.000 1.883 329 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 329 A C 2.342 179.966 177.584 0.067 0.000 1.186 329 A CA 1.985 54.014 52.037 -0.012 0.000 0.624 329 A CB -1.353 17.615 19.000 -0.054 0.000 0.822 329 A HN 0.641 nan 8.150 nan 0.000 0.444 330 Y N -0.231 120.085 120.300 0.027 0.000 2.128 330 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 330 Y C 2.109 178.060 175.900 0.086 0.000 1.154 330 Y CA 1.937 60.110 58.100 0.122 0.000 1.149 330 Y CB -0.322 38.320 38.460 0.304 0.000 0.976 330 Y HN 0.267 nan 8.280 nan 0.000 0.505 331 L N 0.388 121.712 121.223 0.168 0.000 2.046 331 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 331 L C 2.433 179.288 176.870 -0.025 0.000 1.077 331 L CA 2.120 57.001 54.840 0.067 0.000 0.747 331 L CB -1.366 40.751 42.059 0.097 0.000 0.896 331 L HN 0.250 nan 8.230 nan 0.000 0.432 332 A N -0.827 121.979 122.820 -0.023 0.000 1.908 332 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 332 A C 2.108 179.651 177.584 -0.068 0.000 1.181 332 A CA 1.823 53.833 52.037 -0.045 0.000 0.627 332 A CB -0.671 18.303 19.000 -0.043 0.000 0.818 332 A HN 0.623 nan 8.150 nan 0.000 0.445 333 E N -0.673 119.470 120.200 -0.095 0.000 2.478 333 E HA 0.050 4.400 4.350 -0.001 0.000 0.198 333 E C -0.003 176.504 176.600 -0.156 0.000 1.046 333 E CA 0.016 56.343 56.400 -0.120 0.000 0.870 333 E CB -0.203 29.420 29.700 -0.129 0.000 0.818 333 E HN 0.615 nan 8.360 nan 0.000 0.527 334 L N 0.000 121.122 121.223 -0.168 0.000 2.949 334 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 334 L CB 0.000 41.949 42.059 -0.183 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502