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 1atn_1_D DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CXXCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 2 K N 5.408 125.842 120.400 0.057 0.000 2.263 2 K HA 0.604 4.924 4.320 -0.000 0.000 0.272 2 K C -0.653 176.036 176.600 0.149 0.000 1.033 2 K CA -0.470 55.884 56.287 0.112 0.000 0.884 2 K CB 1.820 34.410 32.500 0.149 0.000 1.107 2 K HN 0.493 nan 8.250 nan 0.000 0.460 3 I N 1.954 122.560 120.570 0.059 0.000 2.460 3 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 3 I C -0.095 175.916 176.117 -0.177 0.000 0.989 3 I CA -0.655 60.639 61.300 -0.011 0.000 1.173 3 I CB 1.960 39.961 38.000 0.003 0.000 1.338 3 I HN 0.560 nan 8.210 nan 0.000 0.456 4 A N 3.979 126.608 122.820 -0.317 0.000 2.609 4 A HA 0.942 5.262 4.320 -0.000 0.000 0.291 4 A C -1.633 175.797 177.584 -0.256 0.000 1.096 4 A CA -0.630 51.115 52.037 -0.487 0.000 0.684 4 A CB 1.751 19.962 19.000 -1.315 0.000 1.282 4 A HN 0.797 nan 8.150 nan 0.000 0.412 5 A N 0.301 123.024 122.820 -0.161 0.000 2.356 5 A HA 0.793 5.113 4.320 -0.000 0.000 0.310 5 A C -1.685 175.955 177.584 0.095 0.000 1.075 5 A CA -0.347 51.666 52.037 -0.041 0.000 0.746 5 A CB 0.956 19.928 19.000 -0.047 0.000 1.221 5 A HN 1.677 nan 8.150 nan 0.000 0.443 6 F N 3.415 123.303 119.950 -0.103 0.000 2.671 6 F HA 0.393 4.920 4.527 0.000 0.000 0.332 6 F C -0.771 174.965 175.800 -0.107 0.000 1.189 6 F CA -1.516 56.456 58.000 -0.048 0.000 0.988 6 F CB 1.708 40.694 39.000 -0.023 0.000 1.258 6 F HN 0.580 nan 8.300 nan 0.000 0.471 7 N N 7.047 125.647 118.700 -0.167 0.000 2.437 7 N HA 0.275 5.015 4.740 -0.000 0.000 0.243 7 N C -0.936 174.241 175.510 -0.555 0.000 1.041 7 N CA -0.015 52.776 53.050 -0.433 0.000 0.940 7 N CB 0.425 38.545 38.487 -0.612 0.000 1.133 7 N HN 0.629 nan 8.380 nan 0.000 0.506 8 I N 3.015 123.241 120.570 -0.572 0.000 2.304 8 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 8 I C 1.177 177.176 176.117 -0.197 0.000 1.018 8 I CA -0.741 60.268 61.300 -0.486 0.000 1.260 8 I CB 0.895 38.646 38.000 -0.415 0.000 1.390 8 I HN 0.257 nan 8.210 nan 0.000 0.475 9 R N 5.470 125.911 120.500 -0.100 0.000 2.473 9 R HA -0.016 4.324 4.340 -0.000 0.000 0.315 9 R C -0.041 176.269 176.300 0.017 0.000 0.972 9 R CA 0.680 56.772 56.100 -0.013 0.000 1.047 9 R CB 0.010 30.340 30.300 0.050 0.000 0.932 9 R HN 0.834 nan 8.270 nan 0.000 0.411 10 T N 3.971 118.541 114.554 0.028 0.000 3.970 10 T HA -0.257 4.093 4.350 -0.000 0.000 0.361 10 T C -0.089 174.650 174.700 0.066 0.000 0.758 10 T CA 1.000 63.131 62.100 0.052 0.000 1.940 10 T CB -1.644 67.261 68.868 0.061 0.000 1.821 10 T HN 0.594 nan 8.240 nan 0.000 0.818 11 F N 1.685 121.576 119.950 -0.098 0.000 2.590 11 F HA 0.453 4.980 4.527 -0.000 0.000 0.389 11 F C 0.926 176.687 175.800 -0.065 0.000 1.049 11 F CA 1.223 59.167 58.000 -0.093 0.000 1.199 11 F CB 0.014 38.938 39.000 -0.126 0.000 1.058 11 F HN 0.349 nan 8.300 nan 0.000 0.556 12 G N 4.570 113.121 108.800 -0.416 0.000 2.606 12 G HA2 0.157 4.117 3.960 -0.000 0.000 0.300 12 G HA3 0.157 4.117 3.960 -0.000 0.000 0.300 12 G C -0.159 174.536 174.900 -0.342 0.000 1.360 12 G CA -0.551 44.384 45.100 -0.276 0.000 0.783 12 G HN 0.512 nan 8.290 nan 0.000 0.484 13 E N -0.774 119.317 120.200 -0.183 0.000 2.118 13 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 13 E C 2.451 178.980 176.600 -0.118 0.000 0.992 13 E CA 1.919 58.238 56.400 -0.136 0.000 0.804 13 E CB -0.022 29.638 29.700 -0.066 0.000 0.741 13 E HN 0.411 nan 8.360 nan 0.000 0.458 14 T N 0.675 115.170 114.554 -0.098 0.000 2.737 14 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 14 T C 1.850 176.499 174.700 -0.086 0.000 1.038 14 T CA 1.633 63.693 62.100 -0.067 0.000 1.144 14 T CB -0.113 68.731 68.868 -0.040 0.000 0.866 14 T HN 0.040 nan 8.240 nan 0.000 0.434 15 K N 0.746 121.066 120.400 -0.134 0.000 2.057 15 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 15 K C 2.104 178.612 176.600 -0.154 0.000 1.049 15 K CA 1.264 57.470 56.287 -0.135 0.000 0.931 15 K CB -0.199 32.197 32.500 -0.173 0.000 0.714 15 K HN 0.117 nan 8.250 nan 0.000 0.440 16 M N 0.607 120.062 119.600 -0.242 0.000 2.394 16 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 16 M C 1.912 178.187 176.300 -0.041 0.000 1.073 16 M CA 1.158 56.359 55.300 -0.165 0.000 1.111 16 M CB -0.617 31.844 32.600 -0.231 0.000 1.401 16 M HN 0.091 nan 8.290 nan 0.000 0.448 17 S N 0.647 116.320 115.700 -0.046 0.000 2.423 17 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 17 S C 0.779 175.387 174.600 0.012 0.000 1.014 17 S CA 0.328 58.524 58.200 -0.007 0.000 0.965 17 S CB -0.314 62.874 63.200 -0.020 0.000 0.785 17 S HN 0.466 nan 8.310 nan 0.000 0.495 18 N N 0.778 119.480 118.700 0.005 0.000 2.513 18 N HA 0.376 5.116 4.740 -0.000 0.000 0.268 18 N C 0.694 176.224 175.510 0.034 0.000 1.180 18 N CA 0.357 53.420 53.050 0.021 0.000 0.948 18 N CB 0.875 39.377 38.487 0.026 0.000 1.083 18 N HN 0.158 nan 8.380 nan 0.000 0.455 19 A N 1.577 124.424 122.820 0.045 0.000 1.935 19 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 19 A C 2.119 179.714 177.584 0.018 0.000 1.178 19 A CA 1.620 53.690 52.037 0.056 0.000 0.640 19 A CB -0.885 18.150 19.000 0.058 0.000 0.825 19 A HN 0.719 nan 8.150 nan 0.000 0.447 20 T N -0.373 114.204 114.554 0.039 0.000 2.701 20 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 20 T C 1.889 176.662 174.700 0.122 0.000 1.040 20 T CA 1.576 63.718 62.100 0.070 0.000 1.147 20 T CB -0.513 68.421 68.868 0.110 0.000 0.865 20 T HN 0.294 nan 8.240 nan 0.000 0.426 21 L N 1.042 122.329 121.223 0.107 0.000 2.012 21 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 21 L C 3.364 180.259 176.870 0.042 0.000 1.073 21 L CA 1.655 56.559 54.840 0.108 0.000 0.748 21 L CB -1.131 40.963 42.059 0.057 0.000 0.891 21 L HN 0.432 nan 8.230 nan 0.000 0.431 22 A N -0.503 122.291 122.820 -0.043 0.000 1.940 22 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 22 A C 2.551 179.940 177.584 -0.325 0.000 1.176 22 A CA 2.205 54.130 52.037 -0.185 0.000 0.631 22 A CB -0.692 18.179 19.000 -0.214 0.000 0.814 22 A HN 0.436 nan 8.150 nan 0.000 0.446 23 S N -2.341 113.206 115.700 -0.256 0.000 2.423 23 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 23 S C 1.800 176.207 174.600 -0.321 0.000 1.014 23 S CA 1.297 59.299 58.200 -0.330 0.000 0.965 23 S CB -0.442 62.572 63.200 -0.311 0.000 0.785 23 S HN 0.586 nan 8.310 nan 0.000 0.495 24 Y N 1.099 121.340 120.300 -0.099 0.000 2.301 24 Y HA 0.335 4.885 4.550 -0.000 0.000 0.295 24 Y C 2.030 177.925 175.900 -0.009 0.000 1.119 24 Y CA 0.355 58.424 58.100 -0.051 0.000 1.162 24 Y CB -0.302 38.157 38.460 -0.001 0.000 1.046 24 Y HN 0.220 nan 8.280 nan 0.000 0.538 25 I N -1.090 119.550 120.570 0.116 0.000 2.127 25 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 25 I C 2.138 178.289 176.117 0.057 0.000 1.075 25 I CA 1.245 62.626 61.300 0.135 0.000 1.334 25 I CB -0.699 37.374 38.000 0.122 0.000 1.040 25 I HN -0.040 nan 8.210 nan 0.000 0.405 26 V N 0.826 120.688 119.914 -0.087 0.000 2.392 26 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 26 V C 2.601 178.650 176.094 -0.075 0.000 1.059 26 V CA 2.033 64.256 62.300 -0.129 0.000 1.051 26 V CB -0.861 30.792 31.823 -0.284 0.000 0.658 26 V HN 0.437 nan 8.190 nan 0.000 0.455 27 R N -0.368 120.092 120.500 -0.068 0.000 2.153 27 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 27 R C 2.193 178.522 176.300 0.049 0.000 1.072 27 R CA 1.138 57.207 56.100 -0.051 0.000 0.990 27 R CB -0.116 30.093 30.300 -0.152 0.000 0.889 27 R HN 0.473 nan 8.270 nan 0.000 0.452 28 I N 0.081 120.735 120.570 0.140 0.000 2.233 28 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 28 I C 2.174 178.299 176.117 0.014 0.000 1.093 28 I CA 0.761 62.156 61.300 0.159 0.000 1.380 28 I CB -0.113 38.006 38.000 0.198 0.000 1.067 28 I HN -0.020 nan 8.210 nan 0.000 0.413 29 V N 0.956 120.917 119.914 0.078 0.000 2.392 29 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 29 V C 2.232 178.326 176.094 0.001 0.000 1.059 29 V CA 1.758 64.104 62.300 0.076 0.000 1.051 29 V CB -0.760 31.038 31.823 -0.043 0.000 0.658 29 V HN 0.374 nan 8.190 nan 0.000 0.455 30 R N -0.338 120.139 120.500 -0.038 0.000 2.346 30 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 30 R C 2.011 178.255 176.300 -0.093 0.000 1.015 30 R CA 0.242 56.359 56.100 0.029 0.000 1.058 30 R CB -0.141 30.179 30.300 0.033 0.000 0.921 30 R HN 0.542 nan 8.270 nan 0.000 0.475 31 R N -0.755 119.517 120.500 -0.380 0.000 2.276 31 R HA 0.048 4.388 4.340 -0.000 0.000 0.196 31 R C -0.246 175.631 176.300 -0.705 0.000 0.961 31 R CA 0.551 56.261 56.100 -0.648 0.000 1.024 31 R CB 0.315 29.987 30.300 -1.046 0.000 0.940 31 R HN 0.048 nan 8.270 nan 0.000 0.480 32 Y N 0.082 120.394 120.300 0.019 0.000 2.409 32 Y HA 0.194 4.744 4.550 -0.000 0.000 0.339 32 Y C 0.863 176.837 175.900 0.124 0.000 1.033 32 Y CA -1.672 56.454 58.100 0.043 0.000 1.094 32 Y CB 1.141 39.620 38.460 0.032 0.000 1.210 32 Y HN -0.175 nan 8.280 nan 0.000 0.456 33 D N 1.763 122.303 120.400 0.233 0.000 2.289 33 D HA 0.117 4.757 4.640 -0.000 0.000 0.207 33 D C -0.011 176.405 176.300 0.193 0.000 0.966 33 D CA 1.342 55.430 54.000 0.147 0.000 0.868 33 D CB 0.787 41.629 40.800 0.072 0.000 0.943 33 D HN 0.374 nan 8.370 nan 0.000 0.514 34 I N 0.963 121.655 120.570 0.203 0.000 2.534 34 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 34 I C -1.042 175.192 176.117 0.195 0.000 1.077 34 I CA -0.733 60.678 61.300 0.186 0.000 1.051 34 I CB 2.895 40.878 38.000 -0.028 0.000 1.234 34 I HN -0.404 nan 8.210 nan 0.000 0.425 35 V N 6.183 126.240 119.914 0.239 0.000 2.709 35 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 35 V C -0.573 175.589 176.094 0.113 0.000 1.062 35 V CA -0.702 61.667 62.300 0.116 0.000 0.901 35 V CB 2.691 34.596 31.823 0.136 0.000 1.003 35 V HN 0.496 nan 8.190 nan 0.000 0.425 36 L N 5.768 126.992 121.223 0.002 0.000 2.322 36 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 36 L C -1.147 175.651 176.870 -0.120 0.000 1.014 36 L CA -0.318 54.428 54.840 -0.157 0.000 0.815 36 L CB 1.458 43.394 42.059 -0.204 0.000 1.247 36 L HN 0.647 nan 8.230 nan 0.000 0.421 37 I N 4.471 124.923 120.570 -0.196 0.000 2.436 37 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 37 I C -0.428 175.527 176.117 -0.270 0.000 1.010 37 I CA -0.496 60.659 61.300 -0.243 0.000 1.098 37 I CB 2.283 40.058 38.000 -0.376 0.000 1.266 37 I HN 0.634 nan 8.210 nan 0.000 0.434 38 Q N 3.824 123.452 119.800 -0.286 0.000 2.241 38 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 38 Q C -0.342 175.435 176.000 -0.373 0.000 1.014 38 Q CA -0.680 54.929 55.803 -0.324 0.000 0.885 38 Q CB 1.558 30.084 28.738 -0.354 0.000 1.311 38 Q HN 0.473 nan 8.270 nan 0.000 0.461 39 E N -0.571 119.421 120.200 -0.347 0.000 2.694 39 E HA -0.160 4.190 4.350 -0.000 0.000 0.272 39 E C -1.187 175.340 176.600 -0.122 0.000 1.040 39 E CA -0.200 56.066 56.400 -0.223 0.000 0.809 39 E CB -0.720 28.847 29.700 -0.221 0.000 1.389 39 E HN 0.262 nan 8.360 nan 0.000 0.413 40 V N 1.813 121.639 119.914 -0.147 0.000 2.364 40 V HA 0.048 4.168 4.120 -0.000 0.000 0.252 40 V C 0.854 176.933 176.094 -0.026 0.000 1.075 40 V CA 0.736 63.022 62.300 -0.024 0.000 1.033 40 V CB 0.374 32.134 31.823 -0.104 0.000 1.116 40 V HN 0.144 nan 8.190 nan 0.000 0.488 41 R N 3.388 123.895 120.500 0.012 0.000 2.755 41 R HA 0.318 4.658 4.340 -0.000 0.000 0.268 41 R C -0.775 175.515 176.300 -0.017 0.000 1.295 41 R CA -0.363 55.698 56.100 -0.065 0.000 1.379 41 R CB 0.383 30.627 30.300 -0.093 0.000 1.170 41 R HN 0.538 nan 8.270 nan 0.000 0.584 42 D N 0.440 120.835 120.400 -0.009 0.000 2.421 42 D HA 0.063 4.703 4.640 -0.000 0.000 0.254 42 D C 0.992 177.277 176.300 -0.025 0.000 1.238 42 D CA -0.290 53.716 54.000 0.011 0.000 0.919 42 D CB 1.366 42.208 40.800 0.070 0.000 1.152 42 D HN 0.271 nan 8.370 nan 0.000 0.552 43 S N 2.646 118.326 115.700 -0.034 0.000 2.357 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 43 S C 1.250 175.647 174.600 -0.337 0.000 1.031 43 S CA 0.957 59.064 58.200 -0.155 0.000 0.982 43 S CB -0.311 62.814 63.200 -0.126 0.000 0.853 43 S HN 0.572 nan 8.310 nan 0.000 0.458 44 H N 0.749 119.813 119.070 -0.011 0.000 2.551 44 H HA 0.514 5.070 4.556 -0.000 0.000 0.271 44 H C 0.363 175.683 175.328 -0.013 0.000 0.984 44 H CA 0.249 56.291 56.048 -0.009 0.000 1.164 44 H CB 0.190 29.945 29.762 -0.010 0.000 1.437 44 H HN 0.191 nan 8.280 nan 0.000 0.550 45 L N -0.432 120.824 121.223 0.055 0.000 4.406 45 L HA -0.288 4.052 4.340 -0.000 0.000 0.406 45 L C 0.845 177.731 176.870 0.026 0.000 1.133 45 L CA -0.264 54.590 54.840 0.023 0.000 0.974 45 L CB -1.752 40.298 42.059 -0.015 0.000 2.152 45 L HN 0.178 nan 8.230 nan 0.000 0.736 46 V N -0.366 119.576 119.914 0.046 0.000 2.515 46 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 46 V C 2.482 178.575 176.094 -0.002 0.000 1.058 46 V CA 2.384 64.695 62.300 0.018 0.000 1.064 46 V CB -0.221 31.611 31.823 0.015 0.000 0.675 46 V HN 0.654 nan 8.190 nan 0.000 0.461 47 A N -0.597 122.215 122.820 -0.013 0.000 1.970 47 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 47 A C 2.323 179.942 177.584 0.058 0.000 1.170 47 A CA 1.473 53.463 52.037 -0.079 0.000 0.645 47 A CB -0.382 18.472 19.000 -0.243 0.000 0.816 47 A HN 0.326 nan 8.150 nan 0.000 0.447 48 V N -0.010 120.000 119.914 0.160 0.000 2.358 48 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 48 V C 2.822 178.951 176.094 0.058 0.000 1.047 48 V CA 1.762 64.164 62.300 0.171 0.000 1.035 48 V CB -1.387 30.452 31.823 0.028 0.000 0.658 48 V HN 0.581 nan 8.190 nan 0.000 0.452 49 G N -0.100 108.704 108.800 0.006 0.000 2.476 49 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 49 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 49 G C 1.671 176.588 174.900 0.029 0.000 1.164 49 G CA 0.959 46.054 45.100 -0.009 0.000 0.768 49 G HN 0.446 nan 8.290 nan 0.000 0.560 50 K N -0.460 119.968 120.400 0.047 0.000 2.097 50 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 50 K C 2.412 179.139 176.600 0.213 0.000 1.050 50 K CA 0.901 57.236 56.287 0.081 0.000 0.938 50 K CB -0.256 32.294 32.500 0.084 0.000 0.718 50 K HN 0.307 nan 8.250 nan 0.000 0.442 51 L N 1.280 122.633 121.223 0.216 0.000 2.056 51 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 51 L C 1.846 178.828 176.870 0.187 0.000 1.078 51 L CA 1.488 56.477 54.840 0.249 0.000 0.749 51 L CB -0.270 41.963 42.059 0.290 0.000 0.901 51 L HN 0.063 nan 8.230 nan 0.000 0.433 52 L N -0.723 120.577 121.223 0.127 0.000 2.156 52 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 52 L C 2.164 179.103 176.870 0.116 0.000 1.095 52 L CA 0.693 55.602 54.840 0.115 0.000 0.770 52 L CB -0.747 41.372 42.059 0.100 0.000 0.914 52 L HN 0.231 nan 8.230 nan 0.000 0.439 53 D N -0.397 120.052 120.400 0.080 0.000 2.092 53 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 53 D C 2.054 178.374 176.300 0.033 0.000 0.994 53 D CA 1.629 55.642 54.000 0.022 0.000 0.828 53 D CB -0.305 40.463 40.800 -0.053 0.000 0.963 53 D HN 0.243 nan 8.370 nan 0.000 0.450 54 Y N 0.857 121.168 120.300 0.018 0.000 2.081 54 Y HA -0.151 4.399 4.550 -0.000 0.000 0.280 54 Y C 2.546 178.461 175.900 0.025 0.000 1.163 54 Y CA 0.992 59.099 58.100 0.013 0.000 1.135 54 Y CB -0.638 37.824 38.460 0.003 0.000 0.970 54 Y HN -0.041 nan 8.280 nan 0.000 0.498 55 L N -0.508 120.832 121.223 0.196 0.000 2.201 55 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 55 L C 0.877 177.860 176.870 0.188 0.000 1.105 55 L CA 1.068 56.003 54.840 0.158 0.000 0.775 55 L CB -0.350 41.746 42.059 0.062 0.000 0.913 55 L HN 0.232 nan 8.230 nan 0.000 0.440 56 N N -0.087 118.703 118.700 0.150 0.000 2.328 56 N HA -0.002 4.738 4.740 -0.000 0.000 0.247 56 N C 1.386 176.943 175.510 0.079 0.000 1.165 56 N CA 0.000 53.124 53.050 0.123 0.000 0.873 56 N CB 0.509 39.075 38.487 0.131 0.000 1.125 56 N HN 0.474 nan 8.380 nan 0.000 0.513 57 Q N -0.177 119.663 119.800 0.066 0.000 2.297 57 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 57 Q C -0.442 175.575 176.000 0.029 0.000 0.962 57 Q CA 1.446 57.267 55.803 0.031 0.000 0.879 57 Q CB 0.038 28.783 28.738 0.011 0.000 0.947 57 Q HN 0.159 nan 8.270 nan 0.000 0.462 58 D N -0.209 120.214 120.400 0.039 0.000 2.469 58 D HA 0.090 4.730 4.640 -0.000 0.000 0.240 58 D C -0.265 176.050 176.300 0.025 0.000 1.087 58 D CA -0.007 54.009 54.000 0.027 0.000 0.876 58 D CB 0.370 41.185 40.800 0.025 0.000 1.160 58 D HN 0.099 nan 8.370 nan 0.000 0.497 59 D N -0.315 120.103 120.400 0.031 0.000 2.505 59 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 59 D C -2.018 174.305 176.300 0.038 0.000 1.082 59 D CA -2.372 51.641 54.000 0.022 0.000 0.839 59 D CB 2.687 43.489 40.800 0.004 0.000 1.317 59 D HN -0.275 nan 8.370 nan 0.000 0.497 60 P HA 0.058 nan 4.420 nan 0.000 0.226 60 P C 0.102 177.458 177.300 0.092 0.000 1.153 60 P CA 0.687 63.828 63.100 0.069 0.000 0.777 60 P CB 0.340 32.079 31.700 0.065 0.000 0.794 61 N N -1.852 116.876 118.700 0.047 0.000 2.480 61 N HA 0.100 4.840 4.740 -0.000 0.000 0.281 61 N C 0.480 175.897 175.510 -0.154 0.000 1.381 61 N CA 0.132 53.175 53.050 -0.012 0.000 0.903 61 N CB 0.250 38.739 38.487 0.003 0.000 1.274 61 N HN -0.022 nan 8.380 nan 0.000 0.505 62 T N -0.209 114.303 114.554 -0.070 0.000 2.833 62 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 62 T C -0.166 174.270 174.700 -0.441 0.000 1.054 62 T CA 1.489 63.493 62.100 -0.158 0.000 1.135 62 T CB -0.022 68.868 68.868 0.036 0.000 0.869 62 T HN 0.274 nan 8.240 nan 0.000 0.466 63 Y N -0.446 119.763 120.300 -0.152 0.000 2.479 63 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 63 Y C -0.145 175.672 175.900 -0.140 0.000 1.055 63 Y CA -1.260 56.725 58.100 -0.193 0.000 1.023 63 Y CB 1.453 39.884 38.460 -0.049 0.000 1.287 63 Y HN 0.115 nan 8.280 nan 0.000 0.447 64 H N 1.420 120.300 119.070 -0.317 0.000 2.621 64 H HA 0.508 5.064 4.556 -0.000 0.000 0.360 64 H C -1.248 173.882 175.328 -0.330 0.000 1.163 64 H CA -1.100 54.715 56.048 -0.388 0.000 1.194 64 H CB 2.228 31.617 29.762 -0.621 0.000 1.649 64 H HN 0.656 nan 8.280 nan 0.000 0.532 65 Y N -0.990 119.349 120.300 0.066 0.000 2.630 65 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 65 Y C -1.375 174.704 175.900 0.299 0.000 1.051 65 Y CA -1.221 56.992 58.100 0.187 0.000 1.121 65 Y CB 0.630 39.181 38.460 0.151 0.000 1.299 65 Y HN 0.238 nan 8.280 nan 0.000 0.498 66 V N 2.378 122.581 119.914 0.481 0.000 2.577 66 V HA 0.624 4.744 4.120 -0.000 0.000 0.303 66 V C -1.205 175.206 176.094 0.528 0.000 1.042 66 V CA -0.786 61.748 62.300 0.390 0.000 0.872 66 V CB 1.529 33.510 31.823 0.263 0.000 0.998 66 V HN 0.826 nan 8.190 nan 0.000 0.423 67 V N 4.766 124.942 119.914 0.436 0.000 2.789 67 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 67 V C 0.304 176.545 176.094 0.246 0.000 1.073 67 V CA 0.016 62.512 62.300 0.327 0.000 0.921 67 V CB 2.695 34.678 31.823 0.267 0.000 1.009 67 V HN 1.091 nan 8.190 nan 0.000 0.426 68 S N 5.339 121.169 115.700 0.216 0.000 2.641 68 S HA 0.505 4.975 4.470 -0.000 0.000 0.261 68 S C 0.064 174.722 174.600 0.098 0.000 1.257 68 S CA -0.499 57.805 58.200 0.173 0.000 0.983 68 S CB 0.857 64.180 63.200 0.205 0.000 0.990 68 S HN 0.799 nan 8.310 nan 0.000 0.572 69 E N 1.040 121.284 120.200 0.073 0.000 2.351 69 E HA 0.398 4.748 4.350 -0.000 0.000 0.255 69 E C -2.433 174.167 176.600 -0.000 0.000 1.188 69 E CA -2.059 54.359 56.400 0.031 0.000 0.940 69 E CB -0.185 29.531 29.700 0.027 0.000 1.094 69 E HN 0.437 nan 8.360 nan 0.000 0.474 70 P HA 0.131 nan 4.420 nan 0.000 0.271 70 P C -0.817 176.452 177.300 -0.051 0.000 1.216 70 P CA -0.149 62.911 63.100 -0.067 0.000 0.776 70 P CB 0.467 32.118 31.700 -0.082 0.000 0.881 71 L N 2.668 123.845 121.223 -0.077 0.000 2.385 71 L HA 0.829 5.169 4.340 -0.000 0.000 0.273 71 L C 0.318 177.156 176.870 -0.053 0.000 0.990 71 L CA -0.093 54.718 54.840 -0.048 0.000 0.821 71 L CB 1.271 43.294 42.059 -0.061 0.000 1.279 71 L HN 0.643 nan 8.230 nan 0.000 0.412 72 G N 2.926 111.717 108.800 -0.014 0.000 2.046 72 G HA2 0.151 4.111 3.960 -0.000 0.000 0.245 72 G HA3 0.151 4.111 3.960 -0.000 0.000 0.245 72 G C 0.287 175.197 174.900 0.015 0.000 1.723 72 G CA -0.485 44.612 45.100 -0.005 0.000 0.909 72 G HN 0.613 nan 8.290 nan 0.000 0.737 73 R N 2.210 122.727 120.500 0.027 0.000 2.075 73 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 73 R C 2.207 178.522 176.300 0.025 0.000 1.126 73 R CA 1.396 57.512 56.100 0.026 0.000 0.963 73 R CB -0.548 29.768 30.300 0.026 0.000 0.858 73 R HN 0.573 nan 8.270 nan 0.000 0.435 74 N N 1.669 120.386 118.700 0.028 0.000 2.111 74 N HA -0.241 4.499 4.740 -0.000 0.000 0.197 74 N C -0.050 175.495 175.510 0.058 0.000 1.011 74 N CA 1.735 54.811 53.050 0.042 0.000 0.880 74 N CB -0.599 37.922 38.487 0.058 0.000 1.031 74 N HN 0.224 nan 8.380 nan 0.000 0.444 75 S N -0.640 115.092 115.700 0.053 0.000 3.766 75 S HA -0.215 4.255 4.470 -0.000 0.000 0.416 75 S C -1.163 173.511 174.600 0.123 0.000 0.902 75 S CA 0.612 58.846 58.200 0.056 0.000 1.283 75 S CB -2.062 61.162 63.200 0.041 0.000 0.891 75 S HN 0.746 nan 8.310 nan 0.000 0.556 76 Y N 0.482 120.775 120.300 -0.011 0.000 2.283 76 Y HA 0.482 5.032 4.550 -0.000 0.000 0.329 76 Y C -0.870 175.021 175.900 -0.015 0.000 1.181 76 Y CA -0.781 57.312 58.100 -0.011 0.000 1.283 76 Y CB 0.521 38.976 38.460 -0.009 0.000 1.186 76 Y HN 0.231 nan 8.280 nan 0.000 0.436 77 K N 4.253 124.397 120.400 -0.426 0.000 2.238 77 K HA 0.669 4.989 4.320 -0.000 0.000 0.239 77 K C -0.937 175.448 176.600 -0.358 0.000 0.987 77 K CA -1.031 55.065 56.287 -0.318 0.000 0.857 77 K CB 2.436 34.837 32.500 -0.164 0.000 1.154 77 K HN 0.683 nan 8.250 nan 0.000 0.439 78 E N 0.786 120.834 120.200 -0.254 0.000 2.393 78 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 78 E C -1.022 175.435 176.600 -0.239 0.000 0.918 78 E CA -1.113 55.147 56.400 -0.234 0.000 0.773 78 E CB 1.862 31.429 29.700 -0.222 0.000 1.275 78 E HN 0.391 nan 8.360 nan 0.000 0.451 79 R N 0.286 120.649 120.500 -0.228 0.000 2.875 79 R HA 0.462 4.802 4.340 -0.000 0.000 0.251 79 R C -1.079 175.028 176.300 -0.321 0.000 1.123 79 R CA -0.953 55.023 56.100 -0.206 0.000 1.064 79 R CB 0.927 31.180 30.300 -0.079 0.000 1.205 79 R HN 0.457 nan 8.270 nan 0.000 0.503 80 Y N 0.693 120.955 120.300 -0.063 0.000 2.335 80 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 80 Y C -0.585 175.223 175.900 -0.154 0.000 0.977 80 Y CA -0.853 57.155 58.100 -0.153 0.000 1.114 80 Y CB 1.534 39.913 38.460 -0.136 0.000 1.182 80 Y HN 0.257 nan 8.280 nan 0.000 0.463 81 L N 5.329 126.492 121.223 -0.101 0.000 2.298 81 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 81 L C -1.761 175.062 176.870 -0.080 0.000 1.013 81 L CA -0.522 54.304 54.840 -0.023 0.000 0.824 81 L CB 0.028 42.030 42.059 -0.096 0.000 1.221 81 L HN 0.314 nan 8.230 nan 0.000 0.418 82 F N 5.462 125.544 119.950 0.221 0.000 2.422 82 F HA 0.629 5.156 4.527 -0.000 0.000 0.333 82 F C -0.325 175.677 175.800 0.337 0.000 1.095 82 F CA -0.596 57.571 58.000 0.277 0.000 1.038 82 F CB 1.345 40.564 39.000 0.364 0.000 1.156 82 F HN 0.211 nan 8.300 nan 0.000 0.483 83 L N 4.481 125.996 121.223 0.487 0.000 2.381 83 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 83 L C -0.966 176.207 176.870 0.505 0.000 0.988 83 L CA -0.670 54.406 54.840 0.395 0.000 0.824 83 L CB 1.352 43.530 42.059 0.199 0.000 1.263 83 L HN 0.545 nan 8.230 nan 0.000 0.410 84 F N -0.116 120.086 119.950 0.420 0.000 2.588 84 F HA 0.705 5.232 4.527 -0.000 0.000 0.314 84 F C -0.342 175.481 175.800 0.039 0.000 1.069 84 F CA -1.379 56.775 58.000 0.256 0.000 0.931 84 F CB 1.206 40.320 39.000 0.190 0.000 1.260 84 F HN 0.189 nan 8.300 nan 0.000 0.465 85 R N 2.943 123.383 120.500 -0.099 0.000 2.242 85 R HA 0.234 4.574 4.340 -0.000 0.000 0.334 85 R C -1.856 174.413 176.300 -0.052 0.000 1.071 85 R CA -1.530 54.350 56.100 -0.367 0.000 0.922 85 R CB 0.770 30.858 30.300 -0.355 0.000 1.023 85 R HN 0.491 nan 8.270 nan 0.000 0.458 86 P HA -0.183 nan 4.420 nan 0.000 0.222 86 P C 0.091 177.404 177.300 0.023 0.000 1.147 86 P CA 1.193 64.302 63.100 0.016 0.000 0.790 86 P CB 0.168 31.669 31.700 -0.332 0.000 0.780 87 N N -0.251 118.413 118.700 -0.060 0.000 2.515 87 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 87 N C 1.188 176.698 175.510 0.000 0.000 1.109 87 N CA 0.670 53.701 53.050 -0.033 0.000 0.903 87 N CB -0.202 38.247 38.487 -0.063 0.000 0.969 87 N HN 0.160 nan 8.380 nan 0.000 0.450 88 K N 0.426 120.840 120.400 0.023 0.000 2.387 88 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 88 K C 0.824 177.459 176.600 0.059 0.000 1.127 88 K CA 0.396 56.703 56.287 0.033 0.000 0.950 88 K CB 1.074 33.584 32.500 0.017 0.000 1.017 88 K HN 0.216 nan 8.250 nan 0.000 0.519 89 V N -1.237 118.730 119.914 0.089 0.000 3.188 89 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 89 V C -0.712 175.431 176.094 0.081 0.000 1.232 89 V CA -1.087 61.247 62.300 0.057 0.000 1.043 89 V CB 2.048 33.825 31.823 -0.076 0.000 1.068 89 V HN 0.092 nan 8.190 nan 0.000 0.439 90 S N -0.106 115.598 115.700 0.008 0.000 2.634 90 S HA 0.851 5.321 4.470 -0.000 0.000 0.296 90 S C -0.792 173.650 174.600 -0.264 0.000 1.104 90 S CA -0.860 57.303 58.200 -0.062 0.000 0.920 90 S CB 1.944 65.116 63.200 -0.047 0.000 1.111 90 S HN 0.951 nan 8.310 nan 0.000 0.493 91 V N 2.388 122.053 119.914 -0.415 0.000 2.328 91 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 91 V C 0.607 176.448 176.094 -0.422 0.000 1.021 91 V CA -0.380 61.533 62.300 -0.645 0.000 0.838 91 V CB 0.669 32.095 31.823 -0.661 0.000 0.999 91 V HN 0.873 nan 8.190 nan 0.000 0.447 92 L N 2.789 123.736 121.223 -0.461 0.000 2.179 92 L HA 0.230 4.570 4.340 -0.000 0.000 0.208 92 L C 0.740 177.398 176.870 -0.353 0.000 1.096 92 L CA 1.280 55.903 54.840 -0.362 0.000 0.779 92 L CB 0.204 42.031 42.059 -0.388 0.000 0.922 92 L HN 0.656 nan 8.230 nan 0.000 0.443 93 D N -2.724 117.409 120.400 -0.445 0.000 2.764 93 D HA 0.321 4.961 4.640 -0.000 0.000 0.293 93 D C -1.247 174.953 176.300 -0.167 0.000 1.287 93 D CA -0.169 53.671 54.000 -0.266 0.000 0.768 93 D CB 2.309 42.980 40.800 -0.214 0.000 1.288 93 D HN -0.316 nan 8.370 nan 0.000 0.426 94 T N 0.387 115.048 114.554 0.178 0.000 2.957 94 T HA 0.554 4.904 4.350 -0.000 0.000 0.336 94 T C -1.695 173.189 174.700 0.307 0.000 1.462 94 T CA -0.637 61.564 62.100 0.168 0.000 1.073 94 T CB 1.243 70.088 68.868 -0.039 0.000 1.319 94 T HN 0.399 nan 8.240 nan 0.000 0.485 95 Y N 0.295 120.639 120.300 0.073 0.000 2.641 95 Y HA 0.780 5.330 4.550 -0.000 0.000 0.333 95 Y C -1.293 174.601 175.900 -0.009 0.000 1.174 95 Y CA -1.296 56.800 58.100 -0.007 0.000 1.057 95 Y CB 1.396 39.793 38.460 -0.105 0.000 1.322 95 Y HN 0.489 nan 8.280 nan 0.000 0.457 96 Q N 2.270 122.147 119.800 0.129 0.000 2.303 96 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 96 Q C -1.390 174.705 176.000 0.159 0.000 0.941 96 Q CA -0.736 55.105 55.803 0.063 0.000 0.931 96 Q CB 0.599 29.389 28.738 0.087 0.000 1.215 96 Q HN 0.668 nan 8.270 nan 0.000 0.437 97 Y N 2.944 123.221 120.300 -0.038 0.000 2.811 97 Y HA -0.051 4.499 4.550 -0.000 0.000 0.334 97 Y C -0.095 175.857 175.900 0.086 0.000 1.247 97 Y CA 0.666 58.810 58.100 0.074 0.000 1.526 97 Y CB 0.612 39.033 38.460 -0.065 0.000 1.284 97 Y HN 0.607 nan 8.280 nan 0.000 0.586 98 D N 5.087 125.034 120.400 -0.754 0.000 2.494 98 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 98 D C 0.267 176.162 176.300 -0.676 0.000 1.153 98 D CA -0.201 53.468 54.000 -0.552 0.000 0.954 98 D CB -0.084 40.490 40.800 -0.377 0.000 1.034 98 D HN 0.703 nan 8.370 nan 0.000 0.518 99 D N 2.293 122.554 120.400 -0.232 0.000 2.324 99 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 99 D C 1.190 177.533 176.300 0.070 0.000 1.095 99 D CA 0.365 54.441 54.000 0.127 0.000 0.871 99 D CB -0.101 41.011 40.800 0.521 0.000 0.906 99 D HN 0.513 nan 8.370 nan 0.000 0.522 100 G N -1.087 107.703 108.800 -0.017 0.000 2.144 100 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 100 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 100 G C 0.173 175.077 174.900 0.007 0.000 0.988 100 G CA -0.262 44.836 45.100 -0.004 0.000 0.659 100 G HN 0.595 nan 8.290 nan 0.000 0.522 105 G N 2.688 111.489 108.800 0.002 0.000 2.238 105 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 105 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 105 G C 0.457 175.355 174.900 -0.004 0.000 0.996 105 G CA 1.168 46.267 45.100 -0.002 0.000 0.632 105 G HN 1.336 nan 8.290 nan 0.000 0.503 106 N N 1.683 120.382 118.700 -0.002 0.000 2.368 106 N HA 0.041 4.781 4.740 -0.000 0.000 0.176 106 N C 0.832 176.340 175.510 -0.003 0.000 1.021 106 N CA 0.925 53.972 53.050 -0.004 0.000 0.888 106 N CB -0.293 38.194 38.487 -0.001 0.000 0.995 106 N HN 0.544 nan 8.380 nan 0.000 0.437 107 D N 0.932 121.340 120.400 0.013 0.000 2.752 107 D HA -0.125 4.515 4.640 -0.000 0.000 0.225 107 D C 0.419 176.727 176.300 0.014 0.000 1.104 107 D CA 0.653 54.677 54.000 0.039 0.000 0.832 107 D CB 0.770 41.605 40.800 0.057 0.000 1.161 107 D HN 0.503 nan 8.370 nan 0.000 0.505 108 S N 1.967 117.673 115.700 0.009 0.000 2.481 108 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 108 S C 0.365 174.714 174.600 -0.419 0.000 0.996 108 S CA 0.151 58.219 58.200 -0.220 0.000 0.942 108 S CB -0.246 62.764 63.200 -0.318 0.000 0.768 108 S HN 0.471 nan 8.310 nan 0.000 0.520 109 F N -0.040 119.946 119.950 0.061 0.000 2.588 109 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 109 F C 1.403 177.220 175.800 0.030 0.000 1.069 109 F CA -1.093 56.931 58.000 0.039 0.000 0.931 109 F CB 1.540 40.580 39.000 0.067 0.000 1.260 109 F HN -0.110 nan 8.300 nan 0.000 0.465 110 S N 0.948 116.781 115.700 0.221 0.000 2.348 110 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 110 S C 0.787 175.453 174.600 0.110 0.000 1.033 110 S CA 1.253 59.515 58.200 0.105 0.000 1.010 110 S CB -0.028 63.191 63.200 0.031 0.000 0.891 110 S HN 0.576 nan 8.310 nan 0.000 0.442 111 R N 1.763 122.346 120.500 0.138 0.000 2.443 111 R HA 0.302 4.642 4.340 -0.000 0.000 0.287 111 R C -1.472 174.938 176.300 0.184 0.000 1.425 111 R CA -0.407 55.759 56.100 0.110 0.000 1.300 111 R CB 1.157 31.457 30.300 0.000 0.000 1.129 111 R HN 0.239 nan 8.270 nan 0.000 0.577 112 E N 2.770 123.063 120.200 0.154 0.000 2.900 112 E HA -0.088 4.262 4.350 -0.000 0.000 0.259 112 E C -2.274 174.335 176.600 0.015 0.000 0.918 112 E CA -0.636 55.797 56.400 0.054 0.000 0.960 112 E CB -0.119 29.672 29.700 0.151 0.000 0.908 112 E HN 0.192 nan 8.360 nan 0.000 0.511 113 P HA -0.006 nan 4.420 nan 0.000 0.264 113 P C -0.869 176.282 177.300 -0.248 0.000 1.193 113 P CA 0.250 63.116 63.100 -0.390 0.000 0.763 113 P CB 0.737 32.151 31.700 -0.476 0.000 0.810 114 A N 3.511 126.152 122.820 -0.298 0.000 2.371 114 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 114 A C -0.306 177.167 177.584 -0.185 0.000 1.089 114 A CA -0.127 51.858 52.037 -0.086 0.000 0.794 114 A CB 0.251 19.356 19.000 0.175 0.000 1.029 114 A HN 0.390 nan 8.150 nan 0.000 0.488 115 V N 2.830 122.537 119.914 -0.345 0.000 2.531 115 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 115 V C -0.686 175.255 176.094 -0.255 0.000 1.034 115 V CA -0.386 61.675 62.300 -0.398 0.000 0.865 115 V CB 1.765 33.054 31.823 -0.891 0.000 0.995 115 V HN 0.683 nan 8.190 nan 0.000 0.424 116 V N 4.650 124.406 119.914 -0.263 0.000 2.577 116 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 116 V C -0.240 175.518 176.094 -0.560 0.000 1.042 116 V CA -0.972 61.014 62.300 -0.523 0.000 0.872 116 V CB 1.986 33.178 31.823 -1.051 0.000 0.998 116 V HN 0.836 nan 8.190 nan 0.000 0.423 117 K N 3.932 123.879 120.400 -0.755 0.000 2.211 117 K HA 0.616 4.936 4.320 -0.000 0.000 0.275 117 K C -1.465 174.570 176.600 -0.941 0.000 1.024 117 K CA -0.338 55.431 56.287 -0.863 0.000 0.887 117 K CB 0.783 32.473 32.500 -1.352 0.000 1.084 117 K HN 0.450 nan 8.250 nan 0.000 0.463 118 F N 0.903 120.420 119.950 -0.722 0.000 2.497 118 F HA 0.321 4.848 4.527 -0.000 0.000 0.331 118 F C 0.560 176.052 175.800 -0.513 0.000 1.060 118 F CA -0.480 57.094 58.000 -0.710 0.000 0.989 118 F CB 2.094 40.509 39.000 -0.976 0.000 1.245 118 F HN 0.370 nan 8.300 nan 0.000 0.486 119 S N 1.363 117.001 115.700 -0.103 0.000 2.530 119 S HA 0.546 5.016 4.470 -0.000 0.000 0.322 119 S C -0.911 173.731 174.600 0.071 0.000 1.085 119 S CA -0.365 57.819 58.200 -0.027 0.000 1.096 119 S CB 0.912 64.078 63.200 -0.056 0.000 0.988 119 S HN 0.596 nan 8.310 nan 0.000 0.466 120 S N 2.761 118.560 115.700 0.166 0.000 2.482 120 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 120 S C -0.334 174.389 174.600 0.204 0.000 1.091 120 S CA -0.444 57.870 58.200 0.189 0.000 1.057 120 S CB 1.229 64.597 63.200 0.279 0.000 1.031 120 S HN 0.905 nan 8.310 nan 0.000 0.485 121 H N 1.992 121.087 119.070 0.041 0.000 2.885 121 H HA 0.285 4.841 4.556 -0.000 0.000 0.260 121 H C 1.844 177.182 175.328 0.017 0.000 0.985 121 H CA 1.111 57.174 56.048 0.025 0.000 1.210 121 H CB 0.532 30.303 29.762 0.015 0.000 1.466 121 H HN 0.553 nan 8.280 nan 0.000 0.493 122 S N -0.401 115.344 115.700 0.075 0.000 2.631 122 S HA 0.052 4.522 4.470 -0.000 0.000 0.217 122 S C 0.679 175.270 174.600 -0.016 0.000 0.958 122 S CA 0.168 58.377 58.200 0.015 0.000 0.920 122 S CB -0.413 62.803 63.200 0.027 0.000 0.776 122 S HN 0.355 nan 8.310 nan 0.000 0.517 123 T N -1.643 112.898 114.554 -0.021 0.000 2.927 123 T HA 0.508 4.858 4.350 -0.000 0.000 0.286 123 T C 0.597 175.262 174.700 -0.058 0.000 1.040 123 T CA -1.010 61.064 62.100 -0.043 0.000 1.010 123 T CB 1.462 70.298 68.868 -0.053 0.000 1.177 123 T HN -0.011 nan 8.240 nan 0.000 0.546 124 K N -0.030 120.331 120.400 -0.064 0.000 2.007 124 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 124 K C 0.674 177.246 176.600 -0.048 0.000 1.047 124 K CA 0.792 57.044 56.287 -0.057 0.000 0.937 124 K CB -0.444 32.024 32.500 -0.053 0.000 0.718 124 K HN 0.551 nan 8.250 nan 0.000 0.438 125 V N 2.922 122.799 119.914 -0.061 0.000 2.557 125 V HA -0.032 4.088 4.120 -0.000 0.000 0.301 125 V C 0.965 177.081 176.094 0.037 0.000 1.026 125 V CA 0.313 62.596 62.300 -0.028 0.000 1.137 125 V CB 0.504 32.270 31.823 -0.096 0.000 0.917 125 V HN 0.191 nan 8.190 nan 0.000 0.484 126 K N 2.414 122.859 120.400 0.074 0.000 2.354 126 K HA 0.308 4.628 4.320 -0.000 0.000 0.194 126 K C 0.408 177.117 176.600 0.181 0.000 1.045 126 K CA 0.435 56.785 56.287 0.106 0.000 1.026 126 K CB 0.696 33.233 32.500 0.060 0.000 0.866 126 K HN 0.850 nan 8.250 nan 0.000 0.530 127 E N 0.010 120.333 120.200 0.204 0.000 2.356 127 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 127 E C -1.216 175.562 176.600 0.296 0.000 0.904 127 E CA -0.885 55.613 56.400 0.163 0.000 0.757 127 E CB 2.140 31.857 29.700 0.028 0.000 1.232 127 E HN -0.065 nan 8.360 nan 0.000 0.442 128 F N -0.725 119.231 119.950 0.010 0.000 2.725 128 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 128 F C -1.715 174.126 175.800 0.067 0.000 1.121 128 F CA -1.182 56.850 58.000 0.053 0.000 0.978 128 F CB 0.372 39.412 39.000 0.066 0.000 1.274 128 F HN 0.476 nan 8.300 nan 0.000 0.440 129 A N 2.760 125.682 122.820 0.169 0.000 2.306 129 A HA 0.897 5.217 4.320 -0.000 0.000 0.330 129 A C -1.053 176.656 177.584 0.208 0.000 1.146 129 A CA -0.886 51.217 52.037 0.111 0.000 0.827 129 A CB 1.015 20.196 19.000 0.301 0.000 1.178 129 A HN 0.808 nan 8.150 nan 0.000 0.490 130 I N 1.673 122.329 120.570 0.142 0.000 2.447 130 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 130 I C -0.911 175.287 176.117 0.134 0.000 1.023 130 I CA -0.694 60.735 61.300 0.214 0.000 1.083 130 I CB 2.073 40.259 38.000 0.310 0.000 1.245 130 I HN 0.310 nan 8.210 nan 0.000 0.434 131 V N 5.705 125.688 119.914 0.115 0.000 2.427 131 V HA 0.637 4.757 4.120 -0.000 0.000 0.286 131 V C 0.313 176.411 176.094 0.007 0.000 1.034 131 V CA -0.465 61.840 62.300 0.008 0.000 0.893 131 V CB 1.523 33.343 31.823 -0.004 0.000 0.982 131 V HN 0.797 nan 8.190 nan 0.000 0.452 132 A N 5.665 128.398 122.820 -0.145 0.000 2.304 132 A HA 0.913 5.233 4.320 -0.000 0.000 0.323 132 A C -1.059 176.296 177.584 -0.382 0.000 1.195 132 A CA -0.476 51.395 52.037 -0.278 0.000 0.826 132 A CB 1.126 19.777 19.000 -0.582 0.000 1.184 132 A HN 0.917 nan 8.150 nan 0.000 0.496 133 L N 2.167 123.408 121.223 0.030 0.000 2.482 133 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 133 L C -0.897 176.251 176.870 0.463 0.000 0.957 133 L CA -0.184 54.779 54.840 0.205 0.000 0.836 133 L CB 1.983 44.083 42.059 0.067 0.000 1.324 133 L HN 0.827 nan 8.230 nan 0.000 0.406 134 H N 3.489 122.767 119.070 0.347 0.000 2.718 134 H HA 0.535 5.091 4.556 -0.000 0.000 0.295 134 H C -0.876 174.525 175.328 0.123 0.000 1.051 134 H CA -0.402 55.753 56.048 0.178 0.000 1.260 134 H CB 1.135 30.919 29.762 0.037 0.000 1.403 134 H HN 0.821 nan 8.280 nan 0.000 0.488 135 S N 3.496 119.217 115.700 0.036 0.000 2.580 135 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 135 S C 0.549 174.997 174.600 -0.252 0.000 1.329 135 S CA -0.699 57.465 58.200 -0.061 0.000 1.036 135 S CB 1.550 64.739 63.200 -0.018 0.000 0.919 135 S HN 0.716 nan 8.310 nan 0.000 0.515 136 A N 4.159 126.869 122.820 -0.183 0.000 2.515 136 A HA 0.357 4.677 4.320 -0.000 0.000 0.263 136 A C -0.478 176.961 177.584 -0.242 0.000 1.096 136 A CA -1.310 50.600 52.037 -0.211 0.000 0.769 136 A CB -0.433 18.497 19.000 -0.117 0.000 1.040 136 A HN 0.809 nan 8.150 nan 0.000 0.505 137 P HA -0.208 nan 4.420 nan 0.000 0.216 137 P C 1.407 178.535 177.300 -0.287 0.000 1.154 137 P CA 1.964 64.710 63.100 -0.589 0.000 0.865 137 P CB 0.010 31.090 31.700 -1.033 0.000 0.789 138 S N -0.495 115.108 115.700 -0.162 0.000 2.419 138 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 138 S C 1.492 176.063 174.600 -0.048 0.000 1.019 138 S CA 1.452 59.624 58.200 -0.045 0.000 0.982 138 S CB -0.617 62.560 63.200 -0.038 0.000 0.789 138 S HN 0.202 nan 8.310 nan 0.000 0.490 139 D N -0.040 120.311 120.400 -0.083 0.000 2.433 139 D HA 0.449 5.089 4.640 -0.000 0.000 0.211 139 D C 1.627 177.871 176.300 -0.093 0.000 1.114 139 D CA 0.290 54.240 54.000 -0.083 0.000 0.837 139 D CB 0.179 40.928 40.800 -0.086 0.000 0.984 139 D HN 0.231 nan 8.370 nan 0.000 0.505 140 A N 0.197 122.964 122.820 -0.089 0.000 1.903 140 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 140 A C 2.331 179.854 177.584 -0.102 0.000 1.191 140 A CA 1.656 53.645 52.037 -0.081 0.000 0.638 140 A CB -0.777 18.196 19.000 -0.044 0.000 0.823 140 A HN 0.187 nan 8.150 nan 0.000 0.451 141 V N -0.547 119.296 119.914 -0.119 0.000 2.407 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 141 V C 2.980 178.995 176.094 -0.131 0.000 1.055 141 V CA 2.043 64.249 62.300 -0.157 0.000 1.049 141 V CB -1.135 30.595 31.823 -0.156 0.000 0.662 141 V HN 0.669 nan 8.190 nan 0.000 0.455 142 A N -0.645 122.098 122.820 -0.128 0.000 1.898 142 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 142 A C 2.190 179.655 177.584 -0.199 0.000 1.183 142 A CA 1.367 53.317 52.037 -0.145 0.000 0.622 142 A CB -0.327 18.582 19.000 -0.151 0.000 0.824 142 A HN 0.586 nan 8.150 nan 0.000 0.444 143 E N -0.082 119.993 120.200 -0.209 0.000 2.047 143 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 143 E C 1.840 178.391 176.600 -0.082 0.000 0.987 143 E CA 1.170 57.436 56.400 -0.223 0.000 0.799 143 E CB -0.304 29.353 29.700 -0.071 0.000 0.752 143 E HN 0.675 nan 8.360 nan 0.000 0.449 144 I N 1.634 122.128 120.570 -0.127 0.000 2.423 144 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 144 I C 2.248 178.336 176.117 -0.049 0.000 1.151 144 I CA 0.871 62.073 61.300 -0.163 0.000 1.421 144 I CB -0.331 37.650 38.000 -0.031 0.000 1.079 144 I HN 0.103 nan 8.210 nan 0.000 0.431 145 N N 0.522 119.199 118.700 -0.038 0.000 2.250 145 N HA -0.108 4.632 4.740 -0.000 0.000 0.181 145 N C 1.789 177.314 175.510 0.025 0.000 1.017 145 N CA 1.239 54.289 53.050 -0.001 0.000 0.866 145 N CB 0.082 38.550 38.487 -0.030 0.000 0.985 145 N HN 0.044 nan 8.380 nan 0.000 0.429 146 S N 0.092 115.764 115.700 -0.047 0.000 2.453 146 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 146 S C 1.670 176.348 174.600 0.131 0.000 1.005 146 S CA 0.278 58.461 58.200 -0.028 0.000 0.949 146 S CB -0.213 62.778 63.200 -0.349 0.000 0.774 146 S HN 0.339 nan 8.310 nan 0.000 0.510 147 L N 0.182 121.487 121.223 0.138 0.000 2.353 147 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 147 L C 2.174 179.057 176.870 0.021 0.000 1.133 147 L CA 0.991 55.848 54.840 0.028 0.000 0.798 147 L CB -0.547 41.449 42.059 -0.105 0.000 0.922 147 L HN 0.350 nan 8.230 nan 0.000 0.445 148 Y N 1.142 121.417 120.300 -0.042 0.000 2.242 148 Y HA -0.256 4.294 4.550 -0.000 0.000 0.291 148 Y C 2.234 178.225 175.900 0.151 0.000 1.137 148 Y CA 1.560 59.666 58.100 0.009 0.000 1.181 148 Y CB -0.138 38.334 38.460 0.021 0.000 0.989 148 Y HN 0.239 nan 8.280 nan 0.000 0.527 149 D N -0.712 119.728 120.400 0.068 0.000 2.178 149 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 149 D C 2.318 178.602 176.300 -0.027 0.000 0.974 149 D CA 1.387 55.403 54.000 0.026 0.000 0.841 149 D CB -0.146 40.732 40.800 0.129 0.000 0.953 149 D HN 0.340 nan 8.370 nan 0.000 0.478 150 V N 0.738 120.559 119.914 -0.154 0.000 2.548 150 V HA -0.225 3.894 4.120 -0.000 0.000 0.249 150 V C 2.195 178.260 176.094 -0.048 0.000 1.055 150 V CA 0.972 63.089 62.300 -0.305 0.000 1.065 150 V CB -0.681 30.798 31.823 -0.573 0.000 0.681 150 V HN 0.145 nan 8.190 nan 0.000 0.462 151 Y N 0.517 120.753 120.300 -0.107 0.000 2.181 151 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 151 Y C 2.132 178.000 175.900 -0.052 0.000 1.146 151 Y CA 1.582 59.675 58.100 -0.011 0.000 1.164 151 Y CB -0.194 38.336 38.460 0.117 0.000 0.982 151 Y HN 0.178 nan 8.280 nan 0.000 0.515 152 L N 0.590 121.758 121.223 -0.090 0.000 2.201 152 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 152 L C 1.872 178.655 176.870 -0.146 0.000 1.105 152 L CA 2.006 56.739 54.840 -0.178 0.000 0.775 152 L CB -0.888 41.084 42.059 -0.145 0.000 0.913 152 L HN 0.312 nan 8.230 nan 0.000 0.440 153 D N -1.612 118.747 120.400 -0.069 0.000 2.162 153 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 153 D C 2.202 178.404 176.300 -0.163 0.000 0.967 153 D CA 0.847 54.815 54.000 -0.054 0.000 0.840 153 D CB 0.269 41.154 40.800 0.141 0.000 0.972 153 D HN 0.088 nan 8.370 nan 0.000 0.482 154 V N 0.597 120.430 119.914 -0.135 0.000 2.343 154 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 154 V C 2.473 178.457 176.094 -0.182 0.000 1.051 154 V CA 1.698 63.908 62.300 -0.150 0.000 1.036 154 V CB -0.592 31.223 31.823 -0.014 0.000 0.654 154 V HN 0.303 nan 8.190 nan 0.000 0.451 155 Q N -0.786 118.851 119.800 -0.270 0.000 2.084 155 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 155 Q C 2.394 178.273 176.000 -0.202 0.000 0.978 155 Q CA 1.699 57.369 55.803 -0.222 0.000 0.844 155 Q CB -0.171 28.400 28.738 -0.279 0.000 0.898 155 Q HN 0.552 nan 8.270 nan 0.000 0.426 156 Q N 0.806 120.474 119.800 -0.220 0.000 1.965 156 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 156 Q C 1.882 177.611 176.000 -0.453 0.000 0.981 156 Q CA 1.479 57.151 55.803 -0.220 0.000 0.834 156 Q CB 0.012 28.655 28.738 -0.157 0.000 0.900 156 Q HN 0.172 nan 8.270 nan 0.000 0.426 157 K N -0.886 119.245 120.400 -0.450 0.000 1.969 157 K HA -0.145 4.175 4.320 -0.000 0.000 0.216 157 K C 1.658 177.988 176.600 -0.449 0.000 1.048 157 K CA 1.394 57.363 56.287 -0.529 0.000 0.948 157 K CB -0.279 31.712 32.500 -0.848 0.000 0.726 157 K HN 0.320 nan 8.250 nan 0.000 0.442 158 W N 0.442 121.537 121.300 -0.343 0.000 3.290 158 W HA 0.093 4.753 4.660 0.000 0.000 0.287 158 W C -0.106 176.287 176.519 -0.210 0.000 1.288 158 W CA 0.156 57.354 57.345 -0.244 0.000 1.725 158 W CB -0.516 28.886 29.460 -0.098 0.000 1.103 158 W HN 0.343 nan 8.180 nan 0.000 0.670 159 H N -0.845 118.303 119.070 0.130 0.000 2.770 159 H HA -0.198 4.357 4.556 -0.000 0.000 0.309 159 H C -0.523 174.841 175.328 0.061 0.000 1.206 159 H CA 0.876 56.961 56.048 0.061 0.000 1.147 159 H CB -1.919 27.873 29.762 0.050 0.000 1.422 159 H HN 0.071 nan 8.280 nan 0.000 0.420 160 L N 0.721 122.024 121.223 0.133 0.000 2.356 160 L HA 0.310 4.650 4.340 -0.000 0.000 0.277 160 L C 0.849 177.752 176.870 0.054 0.000 0.996 160 L CA -0.098 54.813 54.840 0.119 0.000 0.822 160 L CB 1.296 43.465 42.059 0.183 0.000 1.256 160 L HN 0.135 nan 8.230 nan 0.000 0.413 161 N N 1.714 120.468 118.700 0.091 0.000 2.439 161 N HA 0.064 4.804 4.740 -0.000 0.000 0.176 161 N C -0.688 174.952 175.510 0.217 0.000 1.029 161 N CA 0.024 53.146 53.050 0.120 0.000 0.886 161 N CB 0.461 39.017 38.487 0.114 0.000 1.057 161 N HN 0.645 nan 8.380 nan 0.000 0.437 162 D N 2.311 122.821 120.400 0.183 0.000 2.398 162 D HA 0.095 4.735 4.640 -0.000 0.000 0.250 162 D C -0.660 175.807 176.300 0.278 0.000 1.287 162 D CA 0.459 54.579 54.000 0.200 0.000 0.992 162 D CB 1.218 42.119 40.800 0.168 0.000 1.071 162 D HN -0.094 nan 8.370 nan 0.000 0.514 163 V N 3.079 123.186 119.914 0.322 0.000 2.735 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.310 163 V C 0.025 176.298 176.094 0.298 0.000 1.061 163 V CA -0.875 61.638 62.300 0.355 0.000 0.913 163 V CB 2.564 34.664 31.823 0.461 0.000 1.005 163 V HN 0.421 nan 8.190 nan 0.000 0.428 164 M N 5.055 124.826 119.600 0.285 0.000 2.294 164 M HA 0.700 5.180 4.480 -0.000 0.000 0.335 164 M C -2.035 174.372 176.300 0.178 0.000 1.079 164 M CA -0.551 54.870 55.300 0.202 0.000 0.982 164 M CB 1.351 34.080 32.600 0.215 0.000 1.651 164 M HN 0.531 nan 8.290 nan 0.000 0.437 165 L N 6.938 128.235 121.223 0.123 0.000 2.356 165 L HA 0.722 5.062 4.340 -0.000 0.000 0.277 165 L C -0.581 176.338 176.870 0.081 0.000 0.996 165 L CA -0.232 54.698 54.840 0.151 0.000 0.822 165 L CB 1.940 44.101 42.059 0.170 0.000 1.256 165 L HN 0.831 nan 8.230 nan 0.000 0.413 166 M N 1.549 121.196 119.600 0.078 0.000 2.534 166 M HA 0.972 5.452 4.480 -0.000 0.000 0.280 166 M C -0.462 175.758 176.300 -0.135 0.000 1.217 166 M CA -0.398 54.775 55.300 -0.211 0.000 0.893 166 M CB 2.495 35.024 32.600 -0.118 0.000 1.730 166 M HN 0.612 nan 8.290 nan 0.000 0.483 167 G N 1.053 109.632 108.800 -0.369 0.000 2.350 167 G HA2 0.181 4.141 3.960 -0.000 0.000 0.276 167 G HA3 0.181 4.141 3.960 -0.000 0.000 0.276 167 G C -2.402 172.424 174.900 -0.124 0.000 1.313 167 G CA -0.394 44.657 45.100 -0.083 0.000 0.903 167 G HN 0.965 nan 8.290 nan 0.000 0.490 168 D N 0.030 120.529 120.400 0.165 0.000 2.456 168 D HA 0.550 5.190 4.640 -0.000 0.000 0.219 168 D C 0.485 177.054 176.300 0.449 0.000 1.126 168 D CA -0.674 53.461 54.000 0.225 0.000 0.890 168 D CB 0.037 40.922 40.800 0.142 0.000 1.025 168 D HN 0.115 nan 8.370 nan 0.000 0.511 169 F N 2.123 122.186 119.950 0.188 0.000 2.797 169 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 169 F C 1.156 177.024 175.800 0.115 0.000 1.130 169 F CA -0.327 57.771 58.000 0.163 0.000 1.387 169 F CB -0.793 38.342 39.000 0.224 0.000 1.107 169 F HN 0.470 nan 8.300 nan 0.000 0.577 170 N N 0.329 119.165 118.700 0.226 0.000 2.710 170 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 170 N C 0.533 176.207 175.510 0.275 0.000 1.059 170 N CA 0.772 53.788 53.050 -0.057 0.000 0.720 170 N CB -1.012 37.277 38.487 -0.329 0.000 0.983 170 N HN 0.241 nan 8.380 nan 0.000 0.544 171 A N 0.098 123.226 122.820 0.512 0.000 3.105 171 A HA 0.355 4.675 4.320 -0.000 0.000 0.272 171 A C 0.336 178.263 177.584 0.573 0.000 1.466 171 A CA 0.162 52.518 52.037 0.532 0.000 1.101 171 A CB 0.304 19.756 19.000 0.753 0.000 1.065 171 A HN 0.390 nan 8.150 nan 0.000 0.643 172 D N -2.453 118.273 120.400 0.543 0.000 2.890 172 D HA 0.293 4.933 4.640 -0.000 0.000 0.306 172 D C 0.480 176.999 176.300 0.365 0.000 1.280 172 D CA 0.422 54.672 54.000 0.416 0.000 0.742 172 D CB 0.052 41.044 40.800 0.320 0.000 1.266 172 D HN 0.282 nan 8.370 nan 0.000 0.433 173 c N -0.555 118.150 118.600 0.176 0.000 0.168 173 c HA -0.268 4.302 4.570 -0.000 0.000 0.017 173 c C 2.599 176.673 174.090 -0.027 0.000 0.171 173 c CA 2.077 58.439 56.329 0.055 0.000 0.499 173 c CB -2.139 40.389 42.510 0.031 0.000 3.212 173 c HN 0.837 nan 8.230 nan 0.000 1.118 174 S N 0.277 115.850 115.700 -0.212 0.000 2.399 174 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 174 S C 1.190 175.665 174.600 -0.209 0.000 1.022 174 S CA 2.325 60.352 58.200 -0.287 0.000 0.983 174 S CB -0.533 62.384 63.200 -0.471 0.000 0.803 174 S HN 0.717 nan 8.310 nan 0.000 0.480 175 Y N 1.542 121.884 120.300 0.071 0.000 2.337 175 Y HA 0.384 4.934 4.550 -0.000 0.000 0.293 175 Y C 0.872 176.744 175.900 -0.047 0.000 1.123 175 Y CA -0.424 57.677 58.100 0.001 0.000 1.201 175 Y CB -0.207 38.236 38.460 -0.029 0.000 1.011 175 Y HN 0.106 nan 8.280 nan 0.000 0.545 176 V N 0.672 120.627 119.914 0.068 0.000 2.623 176 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 176 V C -0.051 175.978 176.094 -0.108 0.000 1.054 176 V CA -0.812 61.399 62.300 -0.148 0.000 0.882 176 V CB 1.752 33.341 31.823 -0.390 0.000 1.002 176 V HN 0.229 nan 8.190 nan 0.000 0.424 177 T N 0.599 115.074 114.554 -0.132 0.000 2.919 177 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 177 T C 1.199 175.919 174.700 0.034 0.000 1.020 177 T CA 0.033 62.125 62.100 -0.014 0.000 0.994 177 T CB 1.672 70.534 68.868 -0.009 0.000 1.180 177 T HN 0.378 nan 8.240 nan 0.000 0.566 178 S N 0.795 116.575 115.700 0.134 0.000 2.400 178 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 178 S C 2.255 176.955 174.600 0.168 0.000 1.025 178 S CA 1.657 59.987 58.200 0.217 0.000 0.993 178 S CB -0.715 62.558 63.200 0.122 0.000 0.808 178 S HN 0.904 nan 8.310 nan 0.000 0.478 179 S N 1.342 117.085 115.700 0.070 0.000 2.436 179 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 179 S C 1.707 176.313 174.600 0.010 0.000 1.014 179 S CA 0.248 58.471 58.200 0.039 0.000 0.950 179 S CB -0.328 62.880 63.200 0.014 0.000 0.784 179 S HN 0.491 nan 8.310 nan 0.000 0.504 180 Q N -0.039 119.727 119.800 -0.056 0.000 2.230 180 Q HA 0.047 4.386 4.340 -0.000 0.000 0.202 180 Q C 1.493 177.404 176.000 -0.148 0.000 0.963 180 Q CA 0.943 56.665 55.803 -0.134 0.000 0.866 180 Q CB -0.266 28.340 28.738 -0.221 0.000 0.931 180 Q HN 0.712 nan 8.270 nan 0.000 0.452 181 W N 0.681 121.958 121.300 -0.038 0.000 2.331 181 W HA -0.220 4.440 4.660 0.000 0.000 0.291 181 W C 2.307 178.783 176.519 -0.072 0.000 1.214 181 W CA 1.030 58.332 57.345 -0.072 0.000 1.228 181 W CB -0.012 29.381 29.460 -0.112 0.000 1.135 181 W HN 0.015 nan 8.180 nan 0.000 0.537 182 S N -0.555 115.247 115.700 0.169 0.000 2.500 182 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 182 S C 1.551 176.178 174.600 0.045 0.000 0.989 182 S CA 1.359 59.611 58.200 0.086 0.000 0.951 182 S CB -0.491 62.741 63.200 0.053 0.000 0.759 182 S HN 0.303 nan 8.310 nan 0.000 0.523 183 S N 0.197 115.910 115.700 0.022 0.000 2.583 183 S HA 0.424 4.894 4.470 -0.000 0.000 0.239 183 S C -0.003 174.593 174.600 -0.006 0.000 0.966 183 S CA -0.524 57.672 58.200 -0.007 0.000 0.973 183 S CB -0.357 62.824 63.200 -0.032 0.000 0.794 183 S HN 0.294 nan 8.310 nan 0.000 0.463 184 I N 1.810 122.407 120.570 0.044 0.000 2.411 184 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 184 I C 1.137 177.295 176.117 0.069 0.000 1.012 184 I CA -0.839 60.501 61.300 0.067 0.000 1.119 184 I CB 1.675 39.761 38.000 0.143 0.000 1.261 184 I HN 0.046 nan 8.210 nan 0.000 0.448 185 R N 3.034 123.522 120.500 -0.019 0.000 2.127 185 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 185 R C 1.791 178.039 176.300 -0.087 0.000 1.134 185 R CA 1.202 57.216 56.100 -0.143 0.000 0.975 185 R CB -0.086 29.975 30.300 -0.398 0.000 0.865 185 R HN 0.514 nan 8.270 nan 0.000 0.447 186 L N 0.377 121.597 121.223 -0.006 0.000 2.275 186 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 186 L C 2.127 179.187 176.870 0.316 0.000 1.119 186 L CA 1.552 56.345 54.840 -0.080 0.000 0.790 186 L CB -0.137 41.922 42.059 -0.001 0.000 0.919 186 L HN -0.074 nan 8.230 nan 0.000 0.443 187 R N -1.404 119.273 120.500 0.295 0.000 2.128 187 R HA 0.016 4.356 4.340 -0.000 0.000 0.211 187 R C 2.307 178.629 176.300 0.037 0.000 1.067 187 R CA 1.499 57.648 56.100 0.082 0.000 1.010 187 R CB -0.546 29.753 30.300 -0.002 0.000 0.922 187 R HN 0.487 nan 8.270 nan 0.000 0.457 188 T N -2.729 111.862 114.554 0.062 0.000 2.937 188 T HA 0.084 4.434 4.350 -0.000 0.000 0.260 188 T C 1.099 175.840 174.700 0.068 0.000 1.051 188 T CA 0.457 62.576 62.100 0.032 0.000 1.141 188 T CB -0.368 68.506 68.868 0.011 0.000 0.879 188 T HN 0.063 nan 8.240 nan 0.000 0.459 189 S N 2.159 117.930 115.700 0.117 0.000 2.525 189 S HA 0.198 4.668 4.470 -0.000 0.000 0.285 189 S C 1.312 176.060 174.600 0.247 0.000 1.283 189 S CA -0.031 58.281 58.200 0.186 0.000 1.072 189 S CB 0.236 63.621 63.200 0.310 0.000 0.867 189 S HN 0.646 nan 8.310 nan 0.000 0.492 190 S N 3.520 119.301 115.700 0.135 0.000 2.720 190 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 190 S C 1.438 176.066 174.600 0.046 0.000 0.958 190 S CA 0.325 58.586 58.200 0.102 0.000 0.943 190 S CB -0.290 62.943 63.200 0.055 0.000 0.779 190 S HN 0.722 nan 8.310 nan 0.000 0.526 191 T N 1.848 116.380 114.554 -0.036 0.000 2.821 191 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 191 T C -0.070 174.358 174.700 -0.454 0.000 1.046 191 T CA 0.915 62.800 62.100 -0.358 0.000 1.139 191 T CB -0.350 68.088 68.868 -0.717 0.000 0.871 191 T HN 0.530 nan 8.240 nan 0.000 0.454 192 F N 1.357 121.341 119.950 0.056 0.000 2.427 192 F HA 0.465 4.992 4.527 0.000 0.000 0.346 192 F C 0.328 176.231 175.800 0.170 0.000 1.120 192 F CA -1.394 56.647 58.000 0.068 0.000 1.033 192 F CB 1.063 40.113 39.000 0.082 0.000 1.126 192 F HN -0.148 nan 8.300 nan 0.000 0.462 193 Q N 3.454 123.407 119.800 0.254 0.000 2.331 193 Q HA 0.251 4.591 4.340 -0.000 0.000 0.257 193 Q C -1.697 174.457 176.000 0.256 0.000 0.957 193 Q CA -0.705 55.237 55.803 0.232 0.000 0.923 193 Q CB 0.736 29.541 28.738 0.110 0.000 1.212 193 Q HN 0.648 nan 8.270 nan 0.000 0.443 194 W N 5.387 126.721 121.300 0.056 0.000 2.331 194 W HA 0.245 4.905 4.660 -0.000 0.000 0.306 194 W C 0.415 176.943 176.519 0.015 0.000 1.162 194 W CA -0.512 56.858 57.345 0.041 0.000 1.232 194 W CB 0.748 30.206 29.460 -0.003 0.000 1.235 194 W HN 0.691 nan 8.180 nan 0.000 0.479 195 L N 3.809 125.118 121.223 0.145 0.000 2.354 195 L HA 0.154 4.494 4.340 -0.000 0.000 0.212 195 L C 0.516 177.438 176.870 0.086 0.000 1.091 195 L CA 0.447 55.340 54.840 0.088 0.000 0.828 195 L CB -0.139 41.936 42.059 0.027 0.000 0.973 195 L HN 0.197 nan 8.230 nan 0.000 0.461 196 I N 2.845 123.478 120.570 0.105 0.000 2.312 196 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 196 I C -1.834 174.376 176.117 0.154 0.000 1.008 196 I CA -2.580 58.781 61.300 0.103 0.000 1.226 196 I CB 1.009 39.062 38.000 0.088 0.000 1.371 196 I HN -0.131 nan 8.210 nan 0.000 0.468 197 P HA 0.147 nan 4.420 nan 0.000 0.275 197 P C -0.039 177.306 177.300 0.075 0.000 1.266 197 P CA -0.233 62.911 63.100 0.074 0.000 0.793 197 P CB 1.369 33.090 31.700 0.036 0.000 1.074 198 D N -0.515 119.896 120.400 0.018 0.000 2.363 198 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 198 D C 1.688 178.012 176.300 0.040 0.000 0.994 198 D CA 0.791 54.814 54.000 0.037 0.000 0.890 198 D CB -0.073 40.703 40.800 -0.041 0.000 0.906 198 D HN 0.265 nan 8.370 nan 0.000 0.530 199 S N 1.191 116.906 115.700 0.024 0.000 2.338 199 S HA -0.031 4.439 4.470 -0.000 0.000 0.218 199 S C 1.365 175.979 174.600 0.023 0.000 1.032 199 S CA 0.487 58.697 58.200 0.017 0.000 0.999 199 S CB -0.237 62.970 63.200 0.010 0.000 0.905 199 S HN 0.397 nan 8.310 nan 0.000 0.439 200 A N 2.376 125.219 122.820 0.040 0.000 2.603 200 A HA 0.087 4.407 4.320 -0.000 0.000 0.235 200 A C 0.032 177.639 177.584 0.039 0.000 1.035 200 A CA 0.049 52.116 52.037 0.049 0.000 0.755 200 A CB -0.149 18.895 19.000 0.073 0.000 0.954 200 A HN 0.313 nan 8.150 nan 0.000 0.511 201 D N 1.215 121.637 120.400 0.038 0.000 2.274 201 D HA 0.420 5.060 4.640 -0.000 0.000 0.239 201 D C 0.905 177.259 176.300 0.090 0.000 1.104 201 D CA 0.526 54.535 54.000 0.014 0.000 0.840 201 D CB 0.834 41.651 40.800 0.028 0.000 1.100 201 D HN 0.494 nan 8.370 nan 0.000 0.477 202 T N -0.730 113.846 114.554 0.037 0.000 3.231 202 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 202 T C 0.476 175.093 174.700 -0.138 0.000 1.001 202 T CA -0.421 61.770 62.100 0.153 0.000 0.920 202 T CB -0.403 68.593 68.868 0.214 0.000 1.140 202 T HN 0.349 nan 8.240 nan 0.000 0.525 203 T N -0.663 113.690 114.554 -0.336 0.000 2.875 203 T HA 0.749 5.099 4.350 -0.000 0.000 0.284 203 T C 1.433 175.632 174.700 -0.834 0.000 0.995 203 T CA -0.269 61.518 62.100 -0.522 0.000 1.060 203 T CB 1.720 70.375 68.868 -0.355 0.000 0.967 203 T HN 0.146 nan 8.240 nan 0.000 0.476 204 A N 2.478 124.795 122.820 -0.838 0.000 2.119 204 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 204 A C 1.598 179.028 177.584 -0.256 0.000 1.152 204 A CA 0.797 52.448 52.037 -0.643 0.000 0.708 204 A CB -1.000 17.813 19.000 -0.311 0.000 0.805 204 A HN 1.065 nan 8.150 nan 0.000 0.460 205 T N -2.848 111.585 114.554 -0.202 0.000 2.816 205 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 205 T C 1.336 175.979 174.700 -0.096 0.000 0.993 205 T CA 0.245 62.283 62.100 -0.105 0.000 0.994 205 T CB 0.943 69.772 68.868 -0.066 0.000 1.025 205 T HN 0.467 nan 8.240 nan 0.000 0.529 206 S N 0.255 115.921 115.700 -0.058 0.000 2.428 206 S HA -0.145 4.325 4.470 -0.000 0.000 0.240 206 S C 1.345 175.911 174.600 -0.056 0.000 1.036 206 S CA 1.204 59.376 58.200 -0.047 0.000 1.009 206 S CB -1.783 61.399 63.200 -0.030 0.000 0.803 206 S HN 1.201 nan 8.310 nan 0.000 0.486 207 T N 1.425 115.938 114.554 -0.068 0.000 2.855 207 T HA 0.184 4.534 4.350 -0.000 0.000 0.314 207 T C -0.187 174.439 174.700 -0.122 0.000 1.077 207 T CA -0.544 61.504 62.100 -0.087 0.000 1.095 207 T CB 0.295 69.112 68.868 -0.085 0.000 0.987 207 T HN 0.328 nan 8.240 nan 0.000 0.546 208 N N 1.203 119.827 118.700 -0.128 0.000 2.531 208 N HA 0.365 5.105 4.740 -0.000 0.000 0.268 208 N C -1.765 173.636 175.510 -0.182 0.000 1.023 208 N CA -0.587 52.386 53.050 -0.130 0.000 0.896 208 N CB 0.821 39.265 38.487 -0.071 0.000 1.233 208 N HN 0.769 nan 8.380 nan 0.000 0.512 209 c N 1.570 119.994 118.600 -0.292 0.000 2.985 209 c HA 0.703 5.272 4.570 -0.000 0.000 0.314 209 c C 0.369 174.301 174.090 -0.263 0.000 1.215 209 c CA -0.986 55.105 56.329 -0.398 0.000 1.414 209 c CB 1.094 42.994 42.510 -1.017 0.000 1.842 209 c HN 0.762 nan 8.230 nan 0.000 0.477 210 A N 0.986 123.786 122.820 -0.033 0.000 3.175 210 A HA 0.475 4.795 4.320 -0.000 0.000 0.289 210 A C 0.163 177.938 177.584 0.319 0.000 1.429 210 A CA -0.053 52.064 52.037 0.132 0.000 1.155 210 A CB -0.417 18.681 19.000 0.164 0.000 1.169 210 A HN 0.876 nan 8.150 nan 0.000 0.574 211 Y N 0.278 120.722 120.300 0.240 0.000 2.457 211 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 211 Y C 0.436 176.504 175.900 0.279 0.000 1.125 211 Y CA 0.059 58.337 58.100 0.298 0.000 1.254 211 Y CB 0.198 38.851 38.460 0.321 0.000 1.012 211 Y HN 0.446 nan 8.280 nan 0.000 0.555 212 D N 1.202 121.827 120.400 0.376 0.000 2.344 212 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 212 D C -0.091 176.240 176.300 0.052 0.000 1.064 212 D CA -0.243 53.871 54.000 0.190 0.000 0.829 212 D CB 1.471 42.412 40.800 0.234 0.000 1.129 212 D HN -0.063 nan 8.370 nan 0.000 0.506 213 R N 1.791 122.156 120.500 -0.225 0.000 2.854 213 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 213 R C -0.330 175.705 176.300 -0.443 0.000 0.996 213 R CA -0.834 55.079 56.100 -0.312 0.000 0.961 213 R CB 2.015 32.094 30.300 -0.368 0.000 1.182 213 R HN 0.431 nan 8.270 nan 0.000 0.479 214 I N 1.553 121.964 120.570 -0.265 0.000 2.447 214 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 214 I C -0.597 175.386 176.117 -0.224 0.000 1.023 214 I CA -1.011 60.162 61.300 -0.212 0.000 1.083 214 I CB 2.220 40.156 38.000 -0.107 0.000 1.245 214 I HN 0.048 nan 8.210 nan 0.000 0.434 215 V N 6.677 126.443 119.914 -0.246 0.000 2.495 215 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 215 V C -0.256 175.808 176.094 -0.051 0.000 1.031 215 V CA -0.765 61.361 62.300 -0.291 0.000 0.871 215 V CB 2.179 33.687 31.823 -0.524 0.000 0.988 215 V HN 0.500 nan 8.190 nan 0.000 0.432 216 V N 1.566 121.492 119.914 0.021 0.000 2.531 216 V HA 1.029 5.149 4.120 -0.000 0.000 0.301 216 V C -0.060 176.081 176.094 0.078 0.000 1.034 216 V CA -0.635 61.703 62.300 0.063 0.000 0.865 216 V CB 1.258 33.094 31.823 0.021 0.000 0.995 216 V HN 1.078 nan 8.190 nan 0.000 0.424 217 A N 3.000 125.867 122.820 0.078 0.000 2.350 217 A HA 1.090 5.410 4.320 -0.000 0.000 0.318 217 A C 0.423 178.039 177.584 0.055 0.000 1.132 217 A CA -0.472 51.525 52.037 -0.068 0.000 0.811 217 A CB 1.372 20.157 19.000 -0.359 0.000 1.313 217 A HN 2.845 nan 8.150 nan 0.000 0.454 218 G N -0.738 108.082 108.800 0.034 0.000 3.069 218 G HA2 0.228 4.188 3.960 -0.000 0.000 0.686 218 G HA3 0.228 4.188 3.960 -0.000 0.000 0.686 218 G C 0.427 175.343 174.900 0.027 0.000 1.161 218 G CA 0.422 45.564 45.100 0.070 0.000 0.804 218 G HN 1.773 nan 8.290 nan 0.000 0.608 219 S N 0.801 116.515 115.700 0.024 0.000 2.414 219 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 219 S C 2.319 176.920 174.600 0.001 0.000 1.022 219 S CA 1.936 60.141 58.200 0.009 0.000 0.958 219 S CB -0.153 63.054 63.200 0.012 0.000 0.797 219 S HN 0.950 nan 8.310 nan 0.000 0.493 220 L N 1.434 122.661 121.223 0.006 0.000 2.127 220 L HA 0.313 4.653 4.340 -0.000 0.000 0.203 220 L C 2.168 179.018 176.870 -0.033 0.000 1.080 220 L CA 1.287 56.122 54.840 -0.008 0.000 0.768 220 L CB -0.897 41.165 42.059 0.005 0.000 0.924 220 L HN 0.361 nan 8.230 nan 0.000 0.444 221 L N -0.851 120.354 121.223 -0.031 0.000 1.989 221 L HA -0.315 4.025 4.340 -0.000 0.000 0.211 221 L C 2.495 179.321 176.870 -0.072 0.000 1.071 221 L CA 1.599 56.388 54.840 -0.085 0.000 0.749 221 L CB -0.188 41.841 42.059 -0.049 0.000 0.890 221 L HN 0.419 nan 8.230 nan 0.000 0.431 222 Q N -0.898 118.882 119.800 -0.034 0.000 2.297 222 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 222 Q C 2.141 178.123 176.000 -0.029 0.000 0.981 222 Q CA 1.741 57.529 55.803 -0.025 0.000 0.876 222 Q CB -0.068 28.665 28.738 -0.008 0.000 0.921 222 Q HN 0.645 nan 8.270 nan 0.000 0.446 223 S N -1.220 114.461 115.700 -0.033 0.000 2.470 223 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 223 S C 1.838 176.412 174.600 -0.044 0.000 1.006 223 S CA 0.547 58.728 58.200 -0.031 0.000 0.934 223 S CB 0.231 63.416 63.200 -0.025 0.000 0.778 223 S HN 0.094 nan 8.310 nan 0.000 0.517 224 S N 1.148 116.808 115.700 -0.066 0.000 2.470 224 S HA 0.208 4.678 4.470 -0.000 0.000 0.225 224 S C 0.601 175.150 174.600 -0.084 0.000 1.006 224 S CA 0.031 58.179 58.200 -0.086 0.000 0.934 224 S CB -0.221 62.898 63.200 -0.135 0.000 0.778 224 S HN 0.401 nan 8.310 nan 0.000 0.517 225 V N 3.587 123.456 119.914 -0.076 0.000 2.493 225 V HA 0.033 4.153 4.120 -0.000 0.000 0.292 225 V C 0.259 176.329 176.094 -0.040 0.000 1.016 225 V CA -0.128 62.135 62.300 -0.061 0.000 1.097 225 V CB 0.404 32.200 31.823 -0.045 0.000 0.947 225 V HN 0.119 nan 8.190 nan 0.000 0.479 226 V N 9.796 129.688 119.914 -0.036 0.000 2.479 226 V HA 0.124 4.244 4.120 -0.000 0.000 0.281 226 V C -1.557 174.528 176.094 -0.015 0.000 1.031 226 V CA -1.270 61.016 62.300 -0.024 0.000 1.038 226 V CB 0.874 32.685 31.823 -0.021 0.000 0.981 226 V HN 0.795 nan 8.190 nan 0.000 0.478 227 P HA 0.066 nan 4.420 nan 0.000 0.262 227 P C 0.719 178.018 177.300 -0.001 0.000 1.199 227 P CA 0.983 64.081 63.100 -0.004 0.000 0.763 227 P CB 0.561 32.259 31.700 -0.004 0.000 0.790 228 G N 3.340 112.142 108.800 0.003 0.000 2.272 228 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 228 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 228 G C 0.587 175.492 174.900 0.008 0.000 1.067 228 G CA 0.333 45.438 45.100 0.007 0.000 0.902 228 G HN 0.636 nan 8.290 nan 0.000 0.500 229 S N -2.052 113.652 115.700 0.006 0.000 2.539 229 S HA 0.665 5.135 4.470 -0.000 0.000 0.221 229 S C 1.078 175.688 174.600 0.016 0.000 0.987 229 S CA 0.867 59.073 58.200 0.010 0.000 0.929 229 S CB 1.025 64.226 63.200 0.002 0.000 0.832 229 S HN 1.824 nan 8.310 nan 0.000 0.492 230 A N 1.382 124.211 122.820 0.015 0.000 2.269 230 A HA 0.876 5.196 4.320 -0.000 0.000 0.302 230 A C 0.177 177.780 177.584 0.031 0.000 1.266 230 A CA -0.081 51.966 52.037 0.017 0.000 0.894 230 A CB 0.193 19.201 19.000 0.014 0.000 1.147 230 A HN 1.132 nan 8.150 nan 0.000 0.537 231 A N 3.934 126.778 122.820 0.041 0.000 2.567 231 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 231 A C -3.368 174.265 177.584 0.082 0.000 1.048 231 A CA -1.116 50.955 52.037 0.056 0.000 0.661 231 A CB 0.604 19.634 19.000 0.049 0.000 1.288 231 A HN 0.501 nan 8.150 nan 0.000 0.424 232 P HA 0.579 nan 4.420 nan 0.000 0.276 232 P C -1.106 176.273 177.300 0.131 0.000 1.261 232 P CA -0.176 63.010 63.100 0.143 0.000 0.800 232 P CB 0.378 32.190 31.700 0.187 0.000 1.066 233 F N 0.862 120.759 119.950 -0.089 0.000 2.496 233 F HA 0.287 4.814 4.527 -0.000 0.000 0.341 233 F C -0.366 175.140 175.800 -0.489 0.000 1.134 233 F CA -1.031 56.855 58.000 -0.191 0.000 0.968 233 F CB 0.695 39.664 39.000 -0.052 0.000 1.205 233 F HN 0.090 nan 8.300 nan 0.000 0.436 234 D N 6.598 126.317 120.400 -1.134 0.000 2.508 234 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 234 D C 1.086 176.550 176.300 -1.392 0.000 1.171 234 D CA -0.089 53.054 54.000 -1.428 0.000 1.006 234 D CB -0.158 40.080 40.800 -0.937 0.000 1.073 234 D HN 0.455 nan 8.370 nan 0.000 0.513 235 F N 1.476 120.695 119.950 -1.219 0.000 2.259 235 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 235 F C 2.096 177.527 175.800 -0.615 0.000 1.088 235 F CA 0.498 57.819 58.000 -1.132 0.000 1.358 235 F CB -0.654 38.013 39.000 -0.555 0.000 1.040 235 F HN 0.255 nan 8.300 nan 0.000 0.505 236 Q N 1.243 120.646 119.800 -0.662 0.000 2.020 236 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 236 Q C 2.375 178.221 176.000 -0.255 0.000 0.982 236 Q CA 1.945 57.571 55.803 -0.294 0.000 0.838 236 Q CB -0.436 28.122 28.738 -0.300 0.000 0.899 236 Q HN 0.522 nan 8.270 nan 0.000 0.423 237 A N 0.093 122.687 122.820 -0.377 0.000 2.014 237 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 237 A C 2.082 179.532 177.584 -0.223 0.000 1.163 237 A CA 1.343 53.224 52.037 -0.260 0.000 0.652 237 A CB -0.528 18.306 19.000 -0.276 0.000 0.808 237 A HN 0.534 nan 8.150 nan 0.000 0.449 238 A N -1.923 120.683 122.820 -0.357 0.000 2.021 238 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 238 A C 1.453 179.101 177.584 0.106 0.000 1.163 238 A CA 0.877 52.772 52.037 -0.237 0.000 0.676 238 A CB -0.279 18.400 19.000 -0.536 0.000 0.818 238 A HN 0.488 nan 8.150 nan 0.000 0.453 239 Y N -0.666 119.640 120.300 0.010 0.000 2.584 239 Y HA 0.379 4.929 4.550 -0.000 0.000 0.254 239 Y C 1.726 177.654 175.900 0.047 0.000 1.177 239 Y CA -0.869 57.288 58.100 0.094 0.000 1.216 239 Y CB -0.610 37.949 38.460 0.165 0.000 1.172 239 Y HN 0.372 nan 8.280 nan 0.000 0.529 240 G N 0.986 109.866 108.800 0.133 0.000 2.212 240 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 240 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 240 G C 0.390 175.322 174.900 0.052 0.000 1.002 240 G CA 0.385 45.527 45.100 0.071 0.000 0.729 240 G HN 0.334 nan 8.290 nan 0.000 0.517 241 L N 0.795 122.044 121.223 0.045 0.000 2.482 241 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 241 L C 1.698 178.570 176.870 0.004 0.000 1.228 241 L CA 0.288 55.132 54.840 0.007 0.000 0.827 241 L CB 0.243 42.306 42.059 0.005 0.000 1.099 241 L HN 0.479 nan 8.230 nan 0.000 0.494 242 S N 0.360 116.065 115.700 0.009 0.000 2.640 242 S HA 0.103 4.573 4.470 -0.000 0.000 0.262 242 S C 0.840 175.445 174.600 0.008 0.000 1.232 242 S CA -0.658 57.548 58.200 0.009 0.000 0.988 242 S CB 0.750 63.960 63.200 0.017 0.000 1.034 242 S HN 0.615 nan 8.310 nan 0.000 0.569 243 N N 1.423 120.126 118.700 0.006 0.000 2.171 243 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 243 N C 1.892 177.417 175.510 0.025 0.000 1.021 243 N CA 1.635 54.689 53.050 0.007 0.000 0.854 243 N CB -0.618 37.869 38.487 -0.000 0.000 0.994 243 N HN 0.895 nan 8.380 nan 0.000 0.426 244 E N 0.392 120.607 120.200 0.026 0.000 2.070 244 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 244 E C 1.962 178.591 176.600 0.049 0.000 1.004 244 E CA 1.426 57.846 56.400 0.034 0.000 0.805 244 E CB -0.379 29.338 29.700 0.030 0.000 0.744 244 E HN 0.112 nan 8.360 nan 0.000 0.451 245 M N 1.099 120.726 119.600 0.045 0.000 2.098 245 M HA 0.149 4.629 4.480 -0.000 0.000 0.262 245 M C 2.322 178.680 176.300 0.097 0.000 1.072 245 M CA 1.990 57.317 55.300 0.045 0.000 1.133 245 M CB -0.862 31.738 32.600 0.000 0.000 1.344 245 M HN 0.263 nan 8.290 nan 0.000 0.414 246 A N -0.266 122.639 122.820 0.142 0.000 1.927 246 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 246 A C 2.088 179.890 177.584 0.364 0.000 1.185 246 A CA 1.977 54.221 52.037 0.345 0.000 0.639 246 A CB -1.147 17.936 19.000 0.138 0.000 0.820 246 A HN 0.518 nan 8.150 nan 0.000 0.451 247 L N -0.947 120.384 121.223 0.179 0.000 2.240 247 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 247 L C 2.839 179.788 176.870 0.131 0.000 1.106 247 L CA 1.238 56.166 54.840 0.146 0.000 0.793 247 L CB -0.425 41.679 42.059 0.075 0.000 0.927 247 L HN 0.371 nan 8.230 nan 0.000 0.446 248 A N -0.414 122.473 122.820 0.113 0.000 2.015 248 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 248 A C 2.055 179.693 177.584 0.089 0.000 1.163 248 A CA 1.214 53.302 52.037 0.085 0.000 0.646 248 A CB -0.454 18.588 19.000 0.070 0.000 0.806 248 A HN 0.244 nan 8.150 nan 0.000 0.448 249 I N -1.415 119.228 120.570 0.121 0.000 2.130 249 I HA 0.067 4.237 4.170 -0.000 0.000 0.234 249 I C 1.197 177.362 176.117 0.080 0.000 1.067 249 I CA 1.086 62.427 61.300 0.069 0.000 1.339 249 I CB -1.328 36.625 38.000 -0.077 0.000 1.073 249 I HN 0.260 nan 8.210 nan 0.000 0.405 250 S N -0.421 115.407 115.700 0.214 0.000 2.567 250 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 250 S C -0.677 174.075 174.600 0.253 0.000 1.152 250 S CA -0.519 57.792 58.200 0.184 0.000 0.835 250 S CB 1.323 64.580 63.200 0.095 0.000 1.115 250 S HN 0.393 nan 8.310 nan 0.000 0.459 251 D N 0.701 121.201 120.400 0.166 0.000 2.336 251 D HA 0.128 4.768 4.640 -0.000 0.000 0.229 251 D C 0.360 176.618 176.300 -0.071 0.000 1.061 251 D CA 0.626 54.660 54.000 0.057 0.000 0.875 251 D CB -0.198 40.631 40.800 0.048 0.000 0.904 251 D HN 0.454 nan 8.370 nan 0.000 0.525 252 H N -1.083 118.020 119.070 0.055 0.000 2.894 252 H HA 0.341 4.897 4.556 -0.000 0.000 0.368 252 H C -0.911 174.553 175.328 0.227 0.000 1.181 252 H CA -0.640 55.437 56.048 0.047 0.000 1.146 252 H CB 1.518 31.364 29.762 0.140 0.000 1.839 252 H HN -0.121 nan 8.280 nan 0.000 0.557 253 Y N -0.242 120.351 120.300 0.489 0.000 2.549 253 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 253 Y C -2.093 174.070 175.900 0.437 0.000 1.053 253 Y CA -2.970 55.422 58.100 0.486 0.000 1.105 253 Y CB 0.548 39.117 38.460 0.182 0.000 1.258 253 Y HN 0.371 nan 8.280 nan 0.000 0.478 254 P HA 0.098 nan 4.420 nan 0.000 0.268 254 P C -1.047 176.352 177.300 0.165 0.000 1.205 254 P CA -0.154 63.004 63.100 0.096 0.000 0.771 254 P CB 0.440 31.982 31.700 -0.263 0.000 0.858 255 V N 0.700 120.665 119.914 0.085 0.000 2.398 255 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 255 V C 0.181 176.235 176.094 -0.067 0.000 1.026 255 V CA -0.754 61.573 62.300 0.046 0.000 0.868 255 V CB 0.970 32.817 31.823 0.041 0.000 0.982 255 V HN 0.602 nan 8.190 nan 0.000 0.443 256 E N 3.625 123.797 120.200 -0.047 0.000 2.264 256 E HA 0.888 5.238 4.350 -0.000 0.000 0.260 256 E C -1.336 175.246 176.600 -0.030 0.000 0.961 256 E CA -1.053 55.292 56.400 -0.091 0.000 0.834 256 E CB 2.767 32.461 29.700 -0.009 0.000 1.230 256 E HN 0.566 nan 8.360 nan 0.000 0.412 257 V N 0.162 120.058 119.914 -0.030 0.000 3.178 257 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 257 V C -1.574 174.515 176.094 -0.009 0.000 1.262 257 V CA -0.378 61.912 62.300 -0.016 0.000 1.030 257 V CB 2.727 34.531 31.823 -0.032 0.000 1.074 257 V HN 0.907 nan 8.190 nan 0.000 0.438 258 T N 6.103 120.649 114.554 -0.014 0.000 2.797 258 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 258 T C -0.423 174.249 174.700 -0.048 0.000 0.991 258 T CA -0.267 61.823 62.100 -0.017 0.000 0.979 258 T CB 1.092 69.955 68.868 -0.009 0.000 0.943 258 T HN 0.554 nan 8.240 nan 0.000 0.444 259 L N 1.683 122.863 121.223 -0.071 0.000 2.365 259 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 259 L C 0.683 177.510 176.870 -0.072 0.000 1.033 259 L CA -0.806 53.971 54.840 -0.104 0.000 0.802 259 L CB 1.731 43.679 42.059 -0.185 0.000 1.267 259 L HN 0.576 nan 8.230 nan 0.000 0.457 260 T N 0.000 114.510 114.554 -0.074 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 260 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658