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 2r93_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 E N 0.730 120.932 120.200 0.004 0.000 4.087 3 E HA 0.632 4.983 4.350 0.000 0.000 0.195 3 E C -0.259 176.344 176.600 0.006 0.000 0.963 3 E CA -0.188 56.216 56.400 0.006 0.000 1.167 3 E CB 0.971 30.675 29.700 0.007 0.000 1.838 3 E HN 0.221 nan 8.360 nan 0.000 0.390 4 E N -1.809 118.396 120.200 0.007 0.000 3.435 4 E HA -0.161 4.189 4.350 0.000 0.000 0.225 4 E C 0.326 176.932 176.600 0.010 0.000 1.097 4 E CA 0.617 57.021 56.400 0.007 0.000 2.075 4 E CB -1.550 28.152 29.700 0.005 0.000 1.728 4 E HN 0.480 nan 8.360 nan 0.000 0.480 5 G N 0.558 109.364 108.800 0.011 0.000 3.414 5 G HA2 0.503 4.463 3.960 0.000 0.000 0.196 5 G HA3 0.503 4.463 3.960 0.000 0.000 0.196 5 G C -2.580 172.332 174.900 0.020 0.000 1.486 5 G CA 0.001 45.110 45.100 0.015 0.000 0.811 5 G HN 0.304 nan 8.290 nan 0.000 0.704 6 P HA 0.170 nan 4.420 nan 0.000 0.267 6 P C -1.202 176.116 177.300 0.029 0.000 1.205 6 P CA 0.664 63.787 63.100 0.038 0.000 0.765 6 P CB 1.087 32.813 31.700 0.042 0.000 0.828 7 Q N 1.120 120.943 119.800 0.038 0.000 2.375 7 Q HA 0.474 4.814 4.340 0.000 0.000 0.271 7 Q C -0.310 175.715 176.000 0.041 0.000 1.074 7 Q CA -1.160 54.659 55.803 0.027 0.000 0.808 7 Q CB 2.349 31.102 28.738 0.025 0.000 1.327 7 Q HN 0.222 nan 8.270 nan 0.000 0.441 8 V N 1.006 120.926 119.914 0.010 0.000 3.369 8 V HA 0.472 4.592 4.120 0.000 0.000 0.309 8 V C -0.070 176.054 176.094 0.050 0.000 1.069 8 V CA -0.648 61.658 62.300 0.011 0.000 1.042 8 V CB 1.107 32.847 31.823 -0.140 0.000 1.192 8 V HN 0.743 nan 8.190 nan 0.000 0.447 9 K N 0.984 121.442 120.400 0.096 0.000 3.302 9 K HA 0.355 4.675 4.320 0.000 0.000 0.186 9 K C -1.046 175.649 176.600 0.159 0.000 1.232 9 K CA -0.302 56.054 56.287 0.115 0.000 0.756 9 K CB 0.609 33.190 32.500 0.136 0.000 1.076 9 K HN 0.569 nan 8.250 nan 0.000 0.544 10 I N 1.561 122.207 120.570 0.126 0.000 3.015 10 I HA -0.222 3.948 4.170 0.000 0.000 0.309 10 I C 1.372 177.583 176.117 0.155 0.000 1.229 10 I CA 0.685 62.088 61.300 0.171 0.000 1.430 10 I CB -0.014 38.040 38.000 0.090 0.000 1.347 10 I HN 0.334 nan 8.210 nan 0.000 0.544 11 R N 4.821 125.420 120.500 0.165 0.000 0.889 11 R HA 0.229 4.569 4.340 0.000 0.000 0.066 11 R C 0.330 176.693 176.300 0.105 0.000 0.815 11 R CA -0.605 55.569 56.100 0.124 0.000 2.116 11 R CB 0.162 30.505 30.300 0.072 0.000 0.734 11 R HN 0.598 nan 8.270 nan 0.000 0.766 12 E N -0.226 120.024 120.200 0.084 0.000 2.447 12 E HA 0.210 4.560 4.350 0.000 0.000 0.259 12 E C -0.955 175.693 176.600 0.080 0.000 1.196 12 E CA 0.241 56.683 56.400 0.071 0.000 0.995 12 E CB 0.445 30.177 29.700 0.054 0.000 0.974 12 E HN 0.509 nan 8.360 nan 0.000 0.465 13 A N 1.236 124.095 122.820 0.066 0.000 2.495 13 A HA 0.372 4.693 4.320 0.000 0.000 0.297 13 A C -0.500 177.115 177.584 0.051 0.000 1.036 13 A CA -0.599 51.480 52.037 0.069 0.000 0.982 13 A CB 0.529 19.572 19.000 0.071 0.000 1.476 13 A HN 0.510 nan 8.150 nan 0.000 0.393 14 S N 1.678 117.408 115.700 0.049 0.000 2.694 14 S HA 0.556 5.026 4.470 0.000 0.000 0.286 14 S C 1.055 175.676 174.600 0.036 0.000 1.080 14 S CA 0.062 58.285 58.200 0.038 0.000 0.953 14 S CB 0.913 64.133 63.200 0.033 0.000 1.313 14 S HN 0.753 nan 8.310 nan 0.000 0.555 15 K N -0.076 120.341 120.400 0.029 0.000 2.361 15 K HA 0.080 4.400 4.320 0.000 0.000 0.196 15 K C -0.520 176.098 176.600 0.029 0.000 1.039 15 K CA 0.827 57.130 56.287 0.026 0.000 1.001 15 K CB -0.063 32.448 32.500 0.019 0.000 0.795 15 K HN 0.541 nan 8.250 nan 0.000 0.495 16 D N 0.561 120.980 120.400 0.032 0.000 2.819 16 D HA 0.216 4.856 4.640 0.000 0.000 0.326 16 D C -0.895 175.430 176.300 0.041 0.000 1.408 16 D CA -0.209 53.811 54.000 0.034 0.000 0.811 16 D CB 0.413 41.229 40.800 0.026 0.000 1.148 16 D HN 0.057 nan 8.370 nan 0.000 0.457 17 N N -0.495 118.236 118.700 0.052 0.000 3.322 17 N HA 0.207 4.947 4.740 0.000 0.000 0.233 17 N C -0.974 174.590 175.510 0.091 0.000 1.399 17 N CA -0.358 52.730 53.050 0.064 0.000 0.894 17 N CB 2.430 40.947 38.487 0.050 0.000 1.440 17 N HN -0.240 nan 8.380 nan 0.000 0.503 18 V N 0.100 120.090 119.914 0.127 0.000 3.823 18 V HA 0.049 4.169 4.120 0.000 0.000 0.594 18 V C -0.334 175.932 176.094 0.287 0.000 1.832 18 V CA -0.604 61.820 62.300 0.207 0.000 2.447 18 V CB 0.534 32.512 31.823 0.258 0.000 1.172 18 V HN 0.647 nan 8.190 nan 0.000 0.640 19 D N 2.911 123.389 120.400 0.131 0.000 2.752 19 D HA 0.047 4.687 4.640 0.000 0.000 0.225 19 D C -0.402 175.994 176.300 0.160 0.000 1.104 19 D CA 1.277 55.303 54.000 0.043 0.000 0.832 19 D CB 0.371 41.184 40.800 0.022 0.000 1.161 19 D HN 0.432 nan 8.370 nan 0.000 0.505 20 F N 1.213 121.180 119.950 0.027 0.000 2.773 20 F HA 0.518 5.045 4.527 0.000 0.000 0.314 20 F C -1.649 174.171 175.800 0.033 0.000 1.160 20 F CA -1.266 56.752 58.000 0.030 0.000 0.920 20 F CB 0.780 39.801 39.000 0.035 0.000 1.323 20 F HN 0.077 nan 8.300 nan 0.000 0.457 21 I N 3.064 123.860 120.570 0.377 0.000 2.382 21 I HA 0.389 4.559 4.170 0.000 0.000 0.285 21 I C -1.217 175.083 176.117 0.305 0.000 1.007 21 I CA -0.630 60.803 61.300 0.222 0.000 1.142 21 I CB 1.718 39.825 38.000 0.179 0.000 1.289 21 I HN 0.601 nan 8.210 nan 0.000 0.453 22 L N 7.561 128.960 121.223 0.293 0.000 2.255 22 L HA 0.425 4.765 4.340 0.000 0.000 0.289 22 L C 0.255 177.219 176.870 0.158 0.000 1.046 22 L CA 0.077 55.090 54.840 0.290 0.000 0.816 22 L CB 0.724 43.047 42.059 0.441 0.000 1.197 22 L HN 0.697 nan 8.230 nan 0.000 0.427 23 S N 2.441 118.199 115.700 0.096 0.000 2.648 23 S HA 0.482 4.952 4.470 0.000 0.000 0.305 23 S C -0.035 174.600 174.600 0.058 0.000 1.094 23 S CA -0.693 57.525 58.200 0.030 0.000 0.983 23 S CB 1.507 64.706 63.200 -0.001 0.000 1.101 23 S HN 0.756 nan 8.310 nan 0.000 0.514 24 N N -0.803 117.916 118.700 0.030 0.000 2.663 24 N HA -0.150 4.590 4.740 0.000 0.000 0.263 24 N C -0.460 175.100 175.510 0.084 0.000 1.109 24 N CA 0.815 53.891 53.050 0.044 0.000 0.701 24 N CB -1.791 36.715 38.487 0.031 0.000 0.879 24 N HN 1.579 nan 8.380 nan 0.000 0.550 25 V N -2.614 117.386 119.914 0.143 0.000 3.096 25 V HA 0.783 4.903 4.120 0.000 0.000 0.310 25 V C -0.625 175.575 176.094 0.178 0.000 1.438 25 V CA -0.806 61.582 62.300 0.146 0.000 1.042 25 V CB 1.758 33.673 31.823 0.153 0.000 1.069 25 V HN 0.184 nan 8.190 nan 0.000 0.470 26 D N 0.049 120.509 120.400 0.100 0.000 2.198 26 D HA 0.604 5.244 4.640 0.000 0.000 0.247 26 D C 0.627 176.913 176.300 -0.023 0.000 1.010 26 D CA -0.439 53.609 54.000 0.080 0.000 0.880 26 D CB 2.034 42.850 40.800 0.027 0.000 1.209 26 D HN 0.678 nan 8.370 nan 0.000 0.451 27 L N 2.403 123.632 121.223 0.010 0.000 2.013 27 L HA -0.173 4.167 4.340 0.000 0.000 0.212 27 L C 1.978 178.713 176.870 -0.225 0.000 1.073 27 L CA 2.156 56.848 54.840 -0.246 0.000 0.753 27 L CB -0.777 41.238 42.059 -0.073 0.000 0.890 27 L HN 0.584 nan 8.230 nan 0.000 0.432 28 A N -0.337 122.421 122.820 -0.103 0.000 1.882 28 A HA -0.404 3.916 4.320 0.000 0.000 0.220 28 A C 2.479 179.998 177.584 -0.109 0.000 1.253 28 A CA 3.046 55.031 52.037 -0.086 0.000 0.664 28 A CB -1.027 17.947 19.000 -0.044 0.000 0.838 28 A HN 0.651 nan 8.150 nan 0.000 0.460 29 M N -0.811 118.731 119.600 -0.096 0.000 2.279 29 M HA -0.043 4.437 4.480 0.000 0.000 0.264 29 M C 2.109 178.338 176.300 -0.119 0.000 1.062 29 M CA 1.537 56.787 55.300 -0.082 0.000 1.099 29 M CB -0.251 32.322 32.600 -0.044 0.000 1.394 29 M HN 0.482 nan 8.290 nan 0.000 0.426 30 A N 0.768 123.444 122.820 -0.240 0.000 1.828 30 A HA -0.238 4.082 4.320 0.000 0.000 0.215 30 A C 1.845 179.349 177.584 -0.135 0.000 1.203 30 A CA 2.278 54.145 52.037 -0.283 0.000 0.614 30 A CB -1.268 17.205 19.000 -0.877 0.000 0.844 30 A HN 0.642 nan 8.150 nan 0.000 0.445 31 N N -0.180 118.377 118.700 -0.239 0.000 2.069 31 N HA -0.139 4.601 4.740 0.000 0.000 0.191 31 N C 1.887 177.276 175.510 -0.202 0.000 1.031 31 N CA 1.928 54.769 53.050 -0.349 0.000 0.852 31 N CB -0.272 38.008 38.487 -0.346 0.000 1.018 31 N HN 0.351 nan 8.380 nan 0.000 0.423 32 S N -0.022 115.595 115.700 -0.138 0.000 2.381 32 S HA -0.201 4.270 4.470 0.000 0.000 0.230 32 S C 1.676 176.236 174.600 -0.066 0.000 1.052 32 S CA 1.344 59.491 58.200 -0.088 0.000 1.068 32 S CB -0.594 62.567 63.200 -0.064 0.000 0.918 32 S HN 0.382 nan 8.310 nan 0.000 0.448 33 L N 2.114 123.306 121.223 -0.052 0.000 2.005 33 L HA 0.009 4.349 4.340 0.000 0.000 0.207 33 L C 2.306 179.168 176.870 -0.014 0.000 1.072 33 L CA 1.868 56.701 54.840 -0.011 0.000 0.744 33 L CB -1.064 41.011 42.059 0.026 0.000 0.895 33 L HN 0.226 nan 8.230 nan 0.000 0.433 34 R N -0.243 120.228 120.500 -0.049 0.000 2.159 34 R HA -0.272 4.068 4.340 0.000 0.000 0.249 34 R C 2.307 178.567 176.300 -0.067 0.000 1.136 34 R CA 2.600 58.654 56.100 -0.077 0.000 0.951 34 R CB -0.267 29.865 30.300 -0.280 0.000 0.876 34 R HN 0.482 nan 8.270 nan 0.000 0.440 35 R N -0.148 120.299 120.500 -0.089 0.000 2.062 35 R HA -0.048 4.293 4.340 0.000 0.000 0.231 35 R C 2.388 178.674 176.300 -0.022 0.000 1.136 35 R CA 1.538 57.603 56.100 -0.058 0.000 0.948 35 R CB -0.834 29.426 30.300 -0.067 0.000 0.845 35 R HN 0.074 nan 8.270 nan 0.000 0.430 36 V N 2.075 121.978 119.914 -0.019 0.000 2.428 36 V HA -0.328 3.792 4.120 0.000 0.000 0.255 36 V C 2.382 178.485 176.094 0.015 0.000 1.080 36 V CA 2.094 64.393 62.300 -0.001 0.000 1.083 36 V CB -0.597 31.226 31.823 0.000 0.000 0.665 36 V HN 0.361 nan 8.190 nan 0.000 0.461 37 M N -1.196 118.415 119.600 0.020 0.000 2.216 37 M HA -0.000 4.480 4.480 0.000 0.000 0.264 37 M C 2.174 178.494 176.300 0.034 0.000 1.080 37 M CA 1.747 57.067 55.300 0.035 0.000 1.153 37 M CB -0.387 32.243 32.600 0.050 0.000 1.356 37 M HN 0.234 nan 8.290 nan 0.000 0.432 38 I N 0.399 120.983 120.570 0.023 0.000 2.127 38 I HA -0.230 3.940 4.170 0.000 0.000 0.241 38 I C 2.058 178.197 176.117 0.037 0.000 1.075 38 I CA 1.553 62.867 61.300 0.024 0.000 1.334 38 I CB -0.442 37.562 38.000 0.006 0.000 1.040 38 I HN 0.282 nan 8.210 nan 0.000 0.405 39 A N -0.796 122.044 122.820 0.034 0.000 2.545 39 A HA 0.249 4.569 4.320 0.000 0.000 0.263 39 A C 1.149 178.763 177.584 0.051 0.000 1.202 39 A CA -0.212 51.856 52.037 0.051 0.000 0.959 39 A CB 0.098 19.125 19.000 0.044 0.000 1.124 39 A HN 0.340 nan 8.150 nan 0.000 0.543 40 E N -0.163 120.061 120.200 0.040 0.000 2.714 40 E HA 0.278 4.628 4.350 0.000 0.000 0.219 40 E C -0.741 175.881 176.600 0.038 0.000 0.979 40 E CA -0.085 56.336 56.400 0.035 0.000 1.092 40 E CB 0.734 30.447 29.700 0.020 0.000 1.049 40 E HN 0.535 nan 8.360 nan 0.000 0.487 41 I N 3.008 123.604 120.570 0.043 0.000 2.325 41 I HA 0.221 4.391 4.170 0.000 0.000 0.291 41 I C -2.308 173.826 176.117 0.029 0.000 1.019 41 I CA -2.319 59.003 61.300 0.036 0.000 1.302 41 I CB 0.689 38.712 38.000 0.038 0.000 1.401 41 I HN -0.312 nan 8.210 nan 0.000 0.485 42 P HA 0.031 nan 4.420 nan 0.000 0.261 42 P C -0.334 176.946 177.300 -0.034 0.000 1.183 42 P CA 0.573 63.635 63.100 -0.064 0.000 0.761 42 P CB 0.643 32.287 31.700 -0.093 0.000 0.785 43 T N 2.796 117.341 114.554 -0.015 0.000 2.511 43 T HA 0.717 5.067 4.350 0.000 0.000 0.209 43 T C -0.592 174.162 174.700 0.091 0.000 0.805 43 T CA -0.578 61.572 62.100 0.083 0.000 1.241 43 T CB 0.383 69.381 68.868 0.217 0.000 1.785 43 T HN 0.344 nan 8.240 nan 0.000 0.492 44 L N -0.183 121.178 121.223 0.230 0.000 3.206 44 L HA 0.635 4.975 4.340 0.000 0.000 0.260 44 L C -2.173 174.814 176.870 0.196 0.000 0.959 44 L CA -0.329 54.646 54.840 0.225 0.000 1.061 44 L CB 0.909 43.011 42.059 0.072 0.000 1.760 44 L HN 0.948 nan 8.230 nan 0.000 0.495 45 A N 4.087 127.036 122.820 0.215 0.000 2.586 45 A HA 0.728 5.048 4.320 0.000 0.000 0.290 45 A C -1.200 176.382 177.584 -0.005 0.000 1.086 45 A CA -0.728 51.296 52.037 -0.021 0.000 0.665 45 A CB 1.068 19.884 19.000 -0.307 0.000 1.279 45 A HN 0.644 nan 8.150 nan 0.000 0.423 46 I N 0.553 121.081 120.570 -0.070 0.000 2.692 46 I HA 0.201 4.371 4.170 0.000 0.000 0.284 46 I C 0.381 176.479 176.117 -0.033 0.000 1.159 46 I CA 0.782 62.061 61.300 -0.035 0.000 1.423 46 I CB 0.628 38.601 38.000 -0.045 0.000 1.380 46 I HN 0.810 nan 8.210 nan 0.000 0.580 47 D N 2.394 122.823 120.400 0.047 0.000 2.530 47 D HA 0.078 4.718 4.640 0.000 0.000 0.253 47 D C -0.408 175.950 176.300 0.096 0.000 1.338 47 D CA 0.088 54.149 54.000 0.102 0.000 0.806 47 D CB 0.672 41.639 40.800 0.280 0.000 1.160 47 D HN 0.401 nan 8.370 nan 0.000 0.514 48 S N 0.254 115.992 115.700 0.064 0.000 2.652 48 S HA 0.507 4.977 4.470 0.000 0.000 0.273 48 S C -1.456 173.170 174.600 0.044 0.000 1.172 48 S CA -0.541 57.698 58.200 0.065 0.000 1.009 48 S CB 0.695 63.946 63.200 0.086 0.000 1.094 48 S HN -0.101 nan 8.310 nan 0.000 0.471 49 V N 4.486 124.425 119.914 0.042 0.000 2.581 49 V HA 0.595 4.715 4.120 0.000 0.000 0.303 49 V C 0.383 176.497 176.094 0.033 0.000 1.041 49 V CA -0.531 61.787 62.300 0.031 0.000 0.907 49 V CB 1.864 33.705 31.823 0.030 0.000 0.994 49 V HN 0.960 nan 8.190 nan 0.000 0.442 50 E N 1.922 122.138 120.200 0.027 0.000 3.385 50 E HA 0.261 4.611 4.350 0.000 0.000 0.206 50 E C -0.693 175.916 176.600 0.015 0.000 0.997 50 E CA -0.278 56.138 56.400 0.026 0.000 1.278 50 E CB 1.251 30.971 29.700 0.033 0.000 1.165 50 E HN 0.609 nan 8.360 nan 0.000 0.452 51 V N 2.110 122.031 119.914 0.011 0.000 2.899 51 V HA -0.233 3.888 4.120 0.000 0.000 0.293 51 V C 1.419 177.512 176.094 -0.002 0.000 1.114 51 V CA 1.313 63.614 62.300 0.002 0.000 1.270 51 V CB -0.030 31.795 31.823 0.004 0.000 0.814 51 V HN 0.568 nan 8.190 nan 0.000 0.457 52 E N 3.514 123.709 120.200 -0.010 0.000 2.052 52 E HA 0.028 4.378 4.350 0.000 0.000 0.192 52 E C 0.421 177.006 176.600 -0.025 0.000 0.958 52 E CA 0.911 57.302 56.400 -0.014 0.000 0.835 52 E CB 0.538 30.228 29.700 -0.017 0.000 0.811 52 E HN 0.753 nan 8.360 nan 0.000 0.462 53 T N 0.438 114.969 114.554 -0.038 0.000 2.876 53 T HA 0.474 4.825 4.350 0.000 0.000 0.289 53 T C -1.113 173.554 174.700 -0.055 0.000 1.014 53 T CA -0.780 61.288 62.100 -0.052 0.000 0.986 53 T CB 1.513 70.333 68.868 -0.080 0.000 1.021 53 T HN 0.209 nan 8.240 nan 0.000 0.458 54 N N 0.112 118.781 118.700 -0.051 0.000 2.493 54 N HA 0.366 5.106 4.740 0.000 0.000 0.279 54 N C -0.370 175.114 175.510 -0.043 0.000 1.082 54 N CA -0.551 52.471 53.050 -0.047 0.000 0.963 54 N CB 1.534 40.004 38.487 -0.030 0.000 1.627 54 N HN 0.414 nan 8.380 nan 0.000 0.499 55 T N 0.346 114.872 114.554 -0.047 0.000 3.058 55 T HA 0.172 4.522 4.350 0.000 0.000 0.278 55 T C 0.156 174.840 174.700 -0.027 0.000 0.974 55 T CA 0.033 62.112 62.100 -0.035 0.000 0.893 55 T CB -0.037 68.807 68.868 -0.040 0.000 1.138 55 T HN 0.590 nan 8.240 nan 0.000 0.529 56 T N 2.032 116.565 114.554 -0.036 0.000 2.716 56 T HA 0.081 4.432 4.350 0.000 0.000 0.335 56 T C 1.652 176.332 174.700 -0.033 0.000 1.081 56 T CA -0.157 61.917 62.100 -0.043 0.000 1.073 56 T CB 0.655 69.481 68.868 -0.069 0.000 0.993 56 T HN -0.026 nan 8.240 nan 0.000 0.547 57 V N 0.028 119.917 119.914 -0.042 0.000 3.649 57 V HA 0.125 4.245 4.120 0.000 0.000 0.275 57 V C 0.646 176.730 176.094 -0.017 0.000 1.281 57 V CA 0.393 62.681 62.300 -0.020 0.000 1.143 57 V CB -0.639 31.173 31.823 -0.019 0.000 0.892 57 V HN 0.554 nan 8.190 nan 0.000 0.441 58 L N 1.738 122.917 121.223 -0.074 0.000 2.265 58 L HA 0.593 4.933 4.340 0.000 0.000 0.288 58 L C 0.639 177.522 176.870 0.022 0.000 1.058 58 L CA 0.189 54.961 54.840 -0.114 0.000 0.809 58 L CB 0.889 42.732 42.059 -0.360 0.000 1.179 58 L HN 0.259 nan 8.230 nan 0.000 0.429 59 A N 3.087 126.008 122.820 0.167 0.000 2.406 59 A HA 0.181 4.501 4.320 0.000 0.000 0.243 59 A C 1.016 178.679 177.584 0.132 0.000 1.082 59 A CA -0.382 51.735 52.037 0.133 0.000 0.786 59 A CB 0.257 19.342 19.000 0.142 0.000 1.029 59 A HN 0.805 nan 8.150 nan 0.000 0.495 60 D N 1.058 121.505 120.400 0.078 0.000 2.321 60 D HA -0.251 4.389 4.640 0.000 0.000 0.194 60 D C 1.834 178.195 176.300 0.101 0.000 1.013 60 D CA 2.111 56.151 54.000 0.066 0.000 0.863 60 D CB -0.365 40.461 40.800 0.042 0.000 1.011 60 D HN 0.839 nan 8.370 nan 0.000 0.457 61 E N 0.387 120.647 120.200 0.101 0.000 2.455 61 E HA -0.195 4.155 4.350 0.000 0.000 0.202 61 E C 2.037 178.756 176.600 0.198 0.000 1.045 61 E CA 0.494 56.959 56.400 0.108 0.000 0.872 61 E CB -0.733 28.998 29.700 0.051 0.000 0.792 61 E HN 0.531 nan 8.360 nan 0.000 0.542 62 F N 0.915 120.887 119.950 0.037 0.000 2.147 62 F HA 0.014 4.541 4.527 0.000 0.000 0.291 62 F C 2.278 178.114 175.800 0.060 0.000 1.093 62 F CA 0.336 58.371 58.000 0.057 0.000 1.263 62 F CB 0.111 39.128 39.000 0.029 0.000 1.036 62 F HN -0.122 nan 8.300 nan 0.000 0.481 63 I N 0.708 121.387 120.570 0.183 0.000 2.142 63 I HA -0.315 3.855 4.170 0.000 0.000 0.240 63 I C 2.816 178.977 176.117 0.074 0.000 1.078 63 I CA 1.152 62.463 61.300 0.017 0.000 1.343 63 I CB -0.902 37.079 38.000 -0.032 0.000 1.046 63 I HN 0.218 nan 8.210 nan 0.000 0.405 64 A N 0.254 123.135 122.820 0.101 0.000 1.915 64 A HA -0.358 3.962 4.320 0.000 0.000 0.220 64 A C 2.294 179.956 177.584 0.130 0.000 1.198 64 A CA 2.407 54.499 52.037 0.091 0.000 0.647 64 A CB -1.486 17.568 19.000 0.090 0.000 0.825 64 A HN 0.621 nan 8.150 nan 0.000 0.456 65 H N -0.207 118.910 119.070 0.078 0.000 2.267 65 H HA -0.173 4.383 4.556 0.000 0.000 0.297 65 H C 2.402 177.757 175.328 0.045 0.000 1.080 65 H CA 1.781 57.870 56.048 0.070 0.000 1.278 65 H CB -0.102 29.719 29.762 0.099 0.000 1.365 65 H HN 0.512 nan 8.280 nan 0.000 0.489 66 R N 0.416 120.854 120.500 -0.103 0.000 2.113 66 R HA -0.177 4.163 4.340 0.000 0.000 0.244 66 R C 2.746 178.948 176.300 -0.162 0.000 1.142 66 R CA 1.611 57.580 56.100 -0.220 0.000 0.953 66 R CB -0.660 29.582 30.300 -0.098 0.000 0.860 66 R HN 0.383 nan 8.270 nan 0.000 0.438 67 L N 0.424 121.597 121.223 -0.083 0.000 2.137 67 L HA -0.180 4.160 4.340 0.000 0.000 0.213 67 L C 2.602 179.412 176.870 -0.101 0.000 1.085 67 L CA 1.493 56.290 54.840 -0.072 0.000 0.760 67 L CB -0.907 41.131 42.059 -0.035 0.000 0.893 67 L HN 0.431 nan 8.230 nan 0.000 0.434 68 G N -0.180 108.548 108.800 -0.119 0.000 2.394 68 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 68 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 68 G C 1.456 176.205 174.900 -0.251 0.000 1.165 68 G CA 0.285 45.274 45.100 -0.184 0.000 0.784 68 G HN 0.147 nan 8.290 nan 0.000 0.535 69 L N 1.057 122.130 121.223 -0.251 0.000 2.083 69 L HA 0.140 4.481 4.340 0.000 0.000 0.209 69 L C 1.562 178.334 176.870 -0.164 0.000 1.083 69 L CA 0.352 55.048 54.840 -0.239 0.000 0.752 69 L CB -0.573 41.332 42.059 -0.257 0.000 0.899 69 L HN 0.139 nan 8.230 nan 0.000 0.433 70 I N 3.538 124.029 120.570 -0.132 0.000 2.996 70 I HA -0.060 4.110 4.170 0.000 0.000 0.285 70 I C -1.579 174.494 176.117 -0.073 0.000 1.173 70 I CA -1.047 60.204 61.300 -0.082 0.000 1.396 70 I CB -0.475 37.488 38.000 -0.062 0.000 1.470 70 I HN 0.077 nan 8.210 nan 0.000 0.586 71 P HA 0.030 nan 4.420 nan 0.000 0.264 71 P C -0.737 176.553 177.300 -0.018 0.000 1.179 71 P CA 0.342 63.418 63.100 -0.040 0.000 0.763 71 P CB 0.937 32.623 31.700 -0.024 0.000 0.806 72 L N 0.978 122.196 121.223 -0.008 0.000 2.301 72 L HA 0.421 4.761 4.340 0.000 0.000 0.264 72 L C 0.463 177.348 176.870 0.025 0.000 1.016 72 L CA -1.255 53.588 54.840 0.006 0.000 0.821 72 L CB 1.404 43.457 42.059 -0.009 0.000 1.346 72 L HN 0.252 nan 8.230 nan 0.000 0.429 73 Q N 1.147 120.971 119.800 0.039 0.000 2.332 73 Q HA 0.364 4.704 4.340 0.000 0.000 0.263 73 Q C -1.005 175.016 176.000 0.034 0.000 0.979 73 Q CA 0.003 55.840 55.803 0.057 0.000 0.885 73 Q CB 0.998 29.809 28.738 0.122 0.000 1.218 73 Q HN 0.549 nan 8.270 nan 0.000 0.405 74 S N 3.664 119.384 115.700 0.033 0.000 2.592 74 S HA 0.286 4.756 4.470 0.000 0.000 0.151 74 S C 0.028 174.638 174.600 0.017 0.000 1.280 74 S CA -0.637 57.575 58.200 0.020 0.000 1.187 74 S CB -0.014 63.199 63.200 0.023 0.000 1.471 74 S HN 0.795 nan 8.310 nan 0.000 0.409 75 M N 1.117 120.729 119.600 0.019 0.000 2.653 75 M HA 0.266 4.746 4.480 0.000 0.000 0.259 75 M C -0.146 176.159 176.300 0.008 0.000 1.244 75 M CA 0.883 56.193 55.300 0.016 0.000 1.163 75 M CB 0.554 33.167 32.600 0.022 0.000 1.309 75 M HN 0.323 nan 8.290 nan 0.000 0.509 76 D N 0.750 121.154 120.400 0.007 0.000 2.388 76 D HA 0.078 4.718 4.640 0.000 0.000 0.221 76 D C 1.605 177.896 176.300 -0.014 0.000 1.133 76 D CA 0.062 54.062 54.000 0.000 0.000 0.831 76 D CB 0.342 41.145 40.800 0.006 0.000 0.962 76 D HN 0.268 nan 8.370 nan 0.000 0.502 77 I N 1.480 122.037 120.570 -0.023 0.000 2.236 77 I HA -0.249 3.921 4.170 0.000 0.000 0.249 77 I C 1.424 177.501 176.117 -0.067 0.000 1.102 77 I CA 1.371 62.640 61.300 -0.053 0.000 1.365 77 I CB -0.477 37.489 38.000 -0.058 0.000 1.051 77 I HN 0.071 nan 8.210 nan 0.000 0.420 78 E N 0.341 120.516 120.200 -0.041 0.000 2.381 78 E HA -0.153 4.197 4.350 0.000 0.000 0.198 78 E C 0.903 177.494 176.600 -0.015 0.000 1.204 78 E CA 0.013 56.395 56.400 -0.030 0.000 0.998 78 E CB -0.225 29.468 29.700 -0.011 0.000 1.080 78 E HN 0.662 nan 8.360 nan 0.000 0.481 79 Q N -0.374 119.413 119.800 -0.021 0.000 1.950 79 Q HA 0.157 4.497 4.340 0.000 0.000 0.207 79 Q C -0.601 175.393 176.000 -0.009 0.000 0.813 79 Q CA -0.279 55.521 55.803 -0.005 0.000 0.989 79 Q CB 0.269 29.008 28.738 0.001 0.000 1.241 79 Q HN 0.044 nan 8.270 nan 0.000 0.418 80 L N 1.942 123.146 121.223 -0.031 0.000 2.401 80 L HA 0.484 4.824 4.340 0.000 0.000 0.263 80 L C -0.706 176.131 176.870 -0.055 0.000 1.004 80 L CA -0.243 54.576 54.840 -0.036 0.000 0.881 80 L CB 1.362 43.389 42.059 -0.053 0.000 1.219 80 L HN 0.163 nan 8.230 nan 0.000 0.441 81 E N 2.892 123.095 120.200 0.004 0.000 2.467 81 E HA -0.035 4.315 4.350 0.000 0.000 0.264 81 E C -0.859 175.771 176.600 0.050 0.000 1.020 81 E CA 0.406 56.839 56.400 0.054 0.000 0.945 81 E CB 0.336 30.094 29.700 0.097 0.000 0.942 81 E HN 0.408 nan 8.360 nan 0.000 0.449 82 Y N 1.209 121.490 120.300 -0.032 0.000 2.597 82 Y HA -0.116 4.434 4.550 0.000 0.000 0.336 82 Y C 1.777 177.657 175.900 -0.035 0.000 1.216 82 Y CA 0.358 58.425 58.100 -0.056 0.000 1.463 82 Y CB 0.577 38.986 38.460 -0.084 0.000 1.303 82 Y HN 0.530 nan 8.280 nan 0.000 0.576 83 S N 2.219 117.997 115.700 0.130 0.000 2.359 83 S HA -0.306 4.164 4.470 0.000 0.000 0.223 83 S C 1.974 176.606 174.600 0.054 0.000 1.039 83 S CA 1.926 60.180 58.200 0.090 0.000 1.042 83 S CB -0.377 62.879 63.200 0.092 0.000 0.915 83 S HN 0.786 nan 8.310 nan 0.000 0.439 84 R N 1.444 121.966 120.500 0.037 0.000 2.261 84 R HA -0.109 4.231 4.340 0.000 0.000 0.236 84 R C 0.662 176.911 176.300 -0.084 0.000 1.141 84 R CA 1.798 57.878 56.100 -0.033 0.000 1.001 84 R CB -0.476 29.786 30.300 -0.063 0.000 0.866 84 R HN 0.328 nan 8.270 nan 0.000 0.468 85 D N -0.046 120.324 120.400 -0.049 0.000 2.388 85 D HA 0.020 4.661 4.640 0.000 0.000 0.208 85 D C 0.068 176.295 176.300 -0.122 0.000 1.035 85 D CA 0.082 54.019 54.000 -0.105 0.000 0.875 85 D CB 0.082 40.869 40.800 -0.022 0.000 0.984 85 D HN 0.175 nan 8.370 nan 0.000 0.508 86 C N 1.874 121.169 119.300 -0.009 0.000 2.627 86 C HA 0.102 4.562 4.460 0.000 0.000 0.404 86 C C 1.421 176.444 174.990 0.054 0.000 1.340 86 C CA -0.487 58.584 59.018 0.088 0.000 1.758 86 C CB -1.692 26.114 27.740 0.111 0.000 2.501 86 C HN 0.113 nan 8.230 nan 0.000 0.588 87 F N 4.158 124.123 119.950 0.024 0.000 2.706 87 F HA 0.040 4.567 4.527 0.000 0.000 0.295 87 F C 1.832 177.642 175.800 0.015 0.000 1.228 87 F CA 0.150 58.160 58.000 0.016 0.000 1.474 87 F CB -1.198 37.809 39.000 0.012 0.000 1.120 87 F HN 0.745 nan 8.300 nan 0.000 0.605 88 C N -0.161 119.232 119.300 0.156 0.000 2.388 88 C HA 0.379 4.840 4.460 0.000 0.000 0.362 88 C C 0.598 175.618 174.990 0.049 0.000 1.266 88 C CA -1.425 57.653 59.018 0.100 0.000 2.028 88 C CB 0.475 28.269 27.740 0.091 0.000 2.440 88 C HN 0.549 nan 8.230 nan 0.000 0.547 89 E N 3.123 123.341 120.200 0.029 0.000 2.463 89 E HA 0.074 4.425 4.350 0.000 0.000 0.248 89 E C 0.491 177.071 176.600 -0.033 0.000 1.106 89 E CA 1.264 57.663 56.400 -0.002 0.000 0.946 89 E CB 0.025 29.722 29.700 -0.006 0.000 0.971 89 E HN 0.969 nan 8.360 nan 0.000 0.478 90 D N 2.990 123.373 120.400 -0.028 0.000 4.403 90 D HA -0.270 4.370 4.640 0.000 0.000 0.167 90 D C -1.026 175.290 176.300 0.027 0.000 0.866 90 D CA 2.406 56.374 54.000 -0.053 0.000 1.992 90 D CB -1.050 39.646 40.800 -0.175 0.000 1.101 90 D HN 0.918 nan 8.370 nan 0.000 0.454 91 H N -0.590 118.498 119.070 0.030 0.000 3.121 91 H HA 0.633 5.189 4.556 0.000 0.000 0.337 91 H C -0.292 175.055 175.328 0.033 0.000 1.198 91 H CA -0.509 55.558 56.048 0.033 0.000 1.274 91 H CB 0.660 30.443 29.762 0.034 0.000 1.954 91 H HN 0.770 nan 8.280 nan 0.000 0.531 92 C N 0.764 120.233 119.300 0.281 0.000 3.301 92 C HA 0.548 5.008 4.460 0.000 0.000 0.367 92 C C 0.919 175.980 174.990 0.118 0.000 1.980 92 C CA -0.251 58.888 59.018 0.201 0.000 1.349 92 C CB 1.328 29.140 27.740 0.119 0.000 2.412 92 C HN 0.898 nan 8.230 nan 0.000 0.451 93 D N 0.138 120.584 120.400 0.077 0.000 2.117 93 D HA -0.119 4.521 4.640 0.000 0.000 0.198 93 D C 1.585 177.903 176.300 0.031 0.000 0.982 93 D CA 1.342 55.364 54.000 0.038 0.000 0.828 93 D CB -0.310 40.509 40.800 0.031 0.000 0.967 93 D HN 0.590 nan 8.370 nan 0.000 0.464 94 K N 0.352 120.780 120.400 0.046 0.000 2.589 94 K HA -0.116 4.204 4.320 0.000 0.000 0.195 94 K C 1.444 178.069 176.600 0.042 0.000 1.040 94 K CA 0.732 57.046 56.287 0.044 0.000 0.950 94 K CB 0.017 32.553 32.500 0.060 0.000 0.781 94 K HN 0.340 nan 8.250 nan 0.000 0.486 95 C N -2.948 116.376 119.300 0.039 0.000 4.260 95 C HA 0.316 4.777 4.460 0.000 0.000 0.363 95 C C -0.090 174.900 174.990 -0.000 0.000 1.765 95 C CA -0.227 58.808 59.018 0.028 0.000 1.877 95 C CB -0.173 27.605 27.740 0.063 0.000 3.089 95 C HN 0.139 nan 8.230 nan 0.000 0.652 96 S N 0.308 115.997 115.700 -0.019 0.000 2.537 96 S HA 0.785 5.255 4.470 0.000 0.000 0.270 96 S C -1.277 173.269 174.600 -0.090 0.000 1.142 96 S CA -0.375 57.780 58.200 -0.074 0.000 0.870 96 S CB 1.520 64.621 63.200 -0.166 0.000 1.112 96 S HN 0.692 nan 8.310 nan 0.000 0.466 97 V N 1.808 121.665 119.914 -0.096 0.000 2.459 97 V HA 0.623 4.743 4.120 0.000 0.000 0.295 97 V C -0.070 175.961 176.094 -0.106 0.000 1.029 97 V CA -0.722 61.524 62.300 -0.090 0.000 0.874 97 V CB 1.293 33.065 31.823 -0.085 0.000 0.985 97 V HN 0.839 nan 8.190 nan 0.000 0.438 98 V N 5.319 125.178 119.914 -0.090 0.000 2.837 98 V HA 0.574 4.695 4.120 0.000 0.000 0.310 98 V C -0.220 175.842 176.094 -0.053 0.000 1.059 98 V CA -0.604 61.651 62.300 -0.075 0.000 1.004 98 V CB 1.854 33.649 31.823 -0.048 0.000 1.045 98 V HN 0.539 nan 8.190 nan 0.000 0.465 99 L N 1.775 122.975 121.223 -0.037 0.000 2.393 99 L HA 0.703 5.043 4.340 0.000 0.000 0.260 99 L C -0.112 176.752 176.870 -0.010 0.000 1.002 99 L CA -0.122 54.703 54.840 -0.026 0.000 0.818 99 L CB 2.558 44.599 42.059 -0.029 0.000 1.369 99 L HN 0.759 nan 8.230 nan 0.000 0.412 100 T N 1.635 116.187 114.554 -0.003 0.000 2.888 100 T HA 0.868 5.218 4.350 0.000 0.000 0.288 100 T C -1.519 173.184 174.700 0.005 0.000 1.063 100 T CA -0.624 61.478 62.100 0.003 0.000 1.010 100 T CB 2.558 71.431 68.868 0.008 0.000 1.214 100 T HN 0.333 nan 8.240 nan 0.000 0.533 101 L N 1.331 122.557 121.223 0.005 0.000 2.735 101 L HA 0.410 4.750 4.340 0.000 0.000 0.258 101 L C -2.011 174.862 176.870 0.005 0.000 0.920 101 L CA -0.139 54.706 54.840 0.007 0.000 0.958 101 L CB 1.932 43.991 42.059 -0.001 0.000 1.499 101 L HN 0.750 nan 8.230 nan 0.000 0.441 102 Q N 3.272 123.082 119.800 0.015 0.000 2.295 102 Q HA 0.910 5.250 4.340 0.000 0.000 0.268 102 Q C -1.405 174.618 176.000 0.039 0.000 1.010 102 Q CA -0.661 55.152 55.803 0.017 0.000 0.856 102 Q CB 2.516 31.268 28.738 0.023 0.000 1.349 102 Q HN 0.817 nan 8.270 nan 0.000 0.412 103 A N 2.603 125.446 122.820 0.038 0.000 2.475 103 A HA 0.901 5.222 4.320 0.000 0.000 0.301 103 A C -1.912 175.752 177.584 0.133 0.000 1.059 103 A CA -0.537 51.546 52.037 0.077 0.000 0.710 103 A CB 1.415 20.439 19.000 0.040 0.000 1.288 103 A HN 0.715 nan 8.150 nan 0.000 0.408 104 F N 1.277 121.225 119.950 -0.003 0.000 2.574 104 F HA 0.534 5.061 4.527 0.000 0.000 0.313 104 F C 0.720 176.517 175.800 -0.004 0.000 1.130 104 F CA -0.835 57.162 58.000 -0.004 0.000 0.936 104 F CB 1.714 40.714 39.000 -0.000 0.000 1.219 104 F HN 0.850 nan 8.300 nan 0.000 0.445 105 G N 4.058 113.145 108.800 0.478 0.000 2.469 105 G HA2 0.109 4.069 3.960 0.000 0.000 0.293 105 G HA3 0.109 4.069 3.960 0.000 0.000 0.293 105 G C 0.041 174.934 174.900 -0.012 0.000 0.982 105 G CA 0.128 45.333 45.100 0.176 0.000 1.401 105 G HN 0.833 nan 8.290 nan 0.000 0.453 106 E N 1.849 122.009 120.200 -0.065 0.000 2.110 106 E HA 0.027 4.377 4.350 0.000 0.000 0.194 106 E C 1.919 178.472 176.600 -0.078 0.000 0.944 106 E CA 0.479 56.789 56.400 -0.149 0.000 0.899 106 E CB 0.075 29.694 29.700 -0.134 0.000 0.907 106 E HN 0.461 nan 8.360 nan 0.000 0.473 107 S N 1.381 117.058 115.700 -0.039 0.000 2.555 107 S HA -0.044 4.426 4.470 0.000 0.000 0.293 107 S C 0.530 175.121 174.600 -0.015 0.000 1.248 107 S CA -0.058 58.129 58.200 -0.022 0.000 1.096 107 S CB 0.605 63.803 63.200 -0.004 0.000 0.881 107 S HN 0.289 nan 8.310 nan 0.000 0.498 108 E N 2.574 122.763 120.200 -0.018 0.000 2.565 108 E HA -0.024 4.326 4.350 0.000 0.000 0.212 108 E C -0.320 176.278 176.600 -0.004 0.000 1.341 108 E CA 0.120 56.513 56.400 -0.011 0.000 1.236 108 E CB -0.594 29.099 29.700 -0.013 0.000 1.246 108 E HN 0.817 nan 8.360 nan 0.000 0.446 109 S N -1.010 114.690 115.700 -0.000 0.000 2.325 109 S HA 0.058 4.528 4.470 0.000 0.000 0.228 109 S C -0.426 174.177 174.600 0.006 0.000 0.942 109 S CA -0.848 57.353 58.200 0.003 0.000 1.070 109 S CB 0.777 63.978 63.200 0.003 0.000 1.232 109 S HN 0.044 nan 8.310 nan 0.000 0.405 110 T N 2.700 117.255 114.554 0.003 0.000 1.910 110 T HA -0.150 4.200 4.350 0.000 0.000 0.585 110 T C 0.285 174.988 174.700 0.004 0.000 0.906 110 T CA 1.462 63.562 62.100 -0.001 0.000 3.110 110 T CB -1.256 67.608 68.868 -0.006 0.000 1.812 110 T HN 0.914 nan 8.240 nan 0.000 0.387 111 T N 5.510 120.068 114.554 0.006 0.000 2.856 111 T HA 0.343 4.693 4.350 0.000 0.000 0.292 111 T C 0.721 175.413 174.700 -0.013 0.000 0.980 111 T CA -0.706 61.405 62.100 0.018 0.000 1.091 111 T CB 0.820 69.708 68.868 0.033 0.000 0.936 111 T HN 0.548 nan 8.240 nan 0.000 0.503 112 N N 0.912 119.611 118.700 -0.002 0.000 2.456 112 N HA 0.504 5.244 4.740 0.000 0.000 0.296 112 N C -1.118 174.296 175.510 -0.159 0.000 1.102 112 N CA -0.764 52.190 53.050 -0.160 0.000 0.924 112 N CB 1.653 39.955 38.487 -0.308 0.000 1.186 112 N HN 0.240 nan 8.380 nan 0.000 0.492 113 V N 3.205 122.939 119.914 -0.300 0.000 2.275 113 V HA 0.278 4.398 4.120 0.000 0.000 0.272 113 V C -1.013 174.935 176.094 -0.243 0.000 1.028 113 V CA -0.589 61.614 62.300 -0.160 0.000 0.810 113 V CB -0.824 30.931 31.823 -0.113 0.000 1.043 113 V HN 0.547 nan 8.190 nan 0.000 0.453 114 Y N 1.634 121.924 120.300 -0.017 0.000 2.453 114 Y HA 0.293 4.843 4.550 0.000 0.000 0.326 114 Y C 1.835 177.725 175.900 -0.016 0.000 1.186 114 Y CA -0.476 57.612 58.100 -0.019 0.000 1.200 114 Y CB 1.373 39.825 38.460 -0.013 0.000 1.247 114 Y HN 0.598 nan 8.280 nan 0.000 0.482 115 S N 0.252 116.041 115.700 0.148 0.000 2.488 115 S HA -0.264 4.206 4.470 0.000 0.000 0.246 115 S C 1.469 176.115 174.600 0.076 0.000 0.992 115 S CA 1.513 59.758 58.200 0.075 0.000 0.963 115 S CB -0.585 62.644 63.200 0.048 0.000 0.754 115 S HN 0.829 nan 8.310 nan 0.000 0.519 116 K N 1.273 121.733 120.400 0.101 0.000 2.217 116 K HA -0.041 4.279 4.320 0.000 0.000 0.202 116 K C 0.851 177.488 176.600 0.062 0.000 1.051 116 K CA 1.343 57.667 56.287 0.062 0.000 0.952 116 K CB -0.374 32.140 32.500 0.022 0.000 0.736 116 K HN 0.258 nan 8.250 nan 0.000 0.453 117 D N 1.530 121.977 120.400 0.080 0.000 2.378 117 D HA -0.002 4.638 4.640 0.000 0.000 0.227 117 D C 0.300 176.626 176.300 0.045 0.000 1.012 117 D CA 0.488 54.527 54.000 0.064 0.000 0.905 117 D CB -0.012 40.834 40.800 0.077 0.000 0.895 117 D HN 0.282 nan 8.370 nan 0.000 0.532 118 L N 1.306 122.553 121.223 0.040 0.000 2.360 118 L HA 0.148 4.488 4.340 0.000 0.000 0.276 118 L C 0.045 176.930 176.870 0.026 0.000 1.121 118 L CA -0.385 54.469 54.840 0.024 0.000 0.845 118 L CB 1.380 43.448 42.059 0.014 0.000 1.143 118 L HN -0.295 nan 8.230 nan 0.000 0.452 119 V N 5.146 125.071 119.914 0.017 0.000 2.328 119 V HA 0.320 4.440 4.120 0.000 0.000 0.278 119 V C 0.426 176.520 176.094 0.001 0.000 1.021 119 V CA -0.537 61.774 62.300 0.019 0.000 0.838 119 V CB 1.348 33.184 31.823 0.021 0.000 0.999 119 V HN 0.510 nan 8.190 nan 0.000 0.447 120 I N 4.577 125.141 120.570 -0.010 0.000 2.618 120 I HA 0.065 4.235 4.170 0.000 0.000 0.284 120 I C 0.852 176.960 176.117 -0.015 0.000 1.146 120 I CA 0.399 61.675 61.300 -0.041 0.000 1.425 120 I CB 1.135 39.083 38.000 -0.086 0.000 1.383 120 I HN 0.429 nan 8.210 nan 0.000 0.562 121 V N 3.630 123.534 119.914 -0.016 0.000 3.502 121 V HA 0.027 4.147 4.120 0.000 0.000 0.288 121 V C 0.719 176.813 176.094 -0.001 0.000 1.461 121 V CA 0.010 62.309 62.300 -0.001 0.000 1.029 121 V CB 0.185 32.012 31.823 0.006 0.000 0.843 121 V HN 0.834 nan 8.190 nan 0.000 0.438 122 S N 0.995 116.687 115.700 -0.013 0.000 2.610 122 S HA 0.381 4.851 4.470 0.000 0.000 0.273 122 S C -0.098 174.498 174.600 -0.006 0.000 1.274 122 S CA -0.384 57.811 58.200 -0.007 0.000 1.023 122 S CB 1.144 64.331 63.200 -0.022 0.000 0.962 122 S HN 0.369 nan 8.310 nan 0.000 0.523 123 N N 1.276 119.979 118.700 0.005 0.000 2.438 123 N HA 0.059 4.799 4.740 0.000 0.000 0.267 123 N C 0.559 176.069 175.510 0.001 0.000 1.222 123 N CA -0.092 52.963 53.050 0.007 0.000 0.930 123 N CB -0.244 38.251 38.487 0.013 0.000 1.083 123 N HN 0.718 nan 8.380 nan 0.000 0.476 124 L N 3.203 124.427 121.223 0.000 0.000 2.275 124 L HA -0.047 4.293 4.340 0.000 0.000 0.215 124 L C 0.967 177.841 176.870 0.007 0.000 1.119 124 L CA 0.337 55.175 54.840 -0.003 0.000 0.790 124 L CB -0.246 41.818 42.059 0.008 0.000 0.919 124 L HN 0.654 nan 8.230 nan 0.000 0.443 125 M N -0.697 118.910 119.600 0.012 0.000 2.939 125 M HA -0.164 4.316 4.480 0.000 0.000 0.202 125 M C 0.776 177.086 176.300 0.016 0.000 0.592 125 M CA 1.009 56.317 55.300 0.013 0.000 0.749 125 M CB -2.587 30.020 32.600 0.011 0.000 2.692 125 M HN 0.462 nan 8.290 nan 0.000 0.382 126 G N 2.138 110.951 108.800 0.022 0.000 2.540 126 G HA2 -0.143 3.817 3.960 0.000 0.000 0.260 126 G HA3 -0.143 3.817 3.960 0.000 0.000 0.260 126 G C -0.072 174.843 174.900 0.025 0.000 0.993 126 G CA 0.537 45.652 45.100 0.026 0.000 1.327 126 G HN 1.079 nan 8.290 nan 0.000 0.485 127 R N -0.250 120.271 120.500 0.034 0.000 2.736 127 R HA 0.330 4.671 4.340 0.000 0.000 0.250 127 R C -0.893 175.438 176.300 0.051 0.000 1.098 127 R CA -1.241 54.878 56.100 0.032 0.000 0.978 127 R CB 0.462 30.772 30.300 0.018 0.000 1.263 127 R HN 0.087 nan 8.270 nan 0.000 0.460 128 N N 2.704 121.438 118.700 0.056 0.000 2.406 128 N HA 0.250 4.990 4.740 0.000 0.000 0.274 128 N C -0.860 174.690 175.510 0.066 0.000 1.249 128 N CA 0.579 53.681 53.050 0.087 0.000 0.951 128 N CB 0.127 38.651 38.487 0.062 0.000 1.241 128 N HN 0.511 nan 8.380 nan 0.000 0.485 129 I N 0.205 120.814 120.570 0.065 0.000 2.741 129 I HA 0.150 4.320 4.170 0.000 0.000 0.288 129 I C 0.522 176.571 176.117 -0.113 0.000 1.482 129 I CA -0.553 60.742 61.300 -0.007 0.000 1.050 129 I CB 1.813 39.800 38.000 -0.021 0.000 1.388 129 I HN 0.536 nan 8.210 nan 0.000 0.428 130 G N 3.827 112.568 108.800 -0.098 0.000 2.136 130 G HA2 -0.187 3.773 3.960 0.000 0.000 0.242 130 G HA3 -0.187 3.773 3.960 0.000 0.000 0.242 130 G C -0.016 174.739 174.900 -0.241 0.000 0.989 130 G CA -0.287 44.715 45.100 -0.163 0.000 0.682 130 G HN 0.655 nan 8.290 nan 0.000 0.522 131 H N 0.127 119.197 119.070 -0.000 0.000 2.527 131 H HA 0.290 4.846 4.556 0.000 0.000 0.321 131 H C -1.954 173.373 175.328 -0.002 0.000 1.087 131 H CA -1.810 54.237 56.048 -0.001 0.000 1.337 131 H CB 1.488 31.249 29.762 -0.001 0.000 1.440 131 H HN -0.048 nan 8.280 nan 0.000 0.490 132 P HA -0.098 nan 4.420 nan 0.000 0.304 132 P C 0.186 177.519 177.300 0.054 0.000 1.487 132 P CA 0.279 63.418 63.100 0.065 0.000 0.753 132 P CB -0.852 30.887 31.700 0.065 0.000 1.663 133 I N -0.016 120.589 120.570 0.059 0.000 2.894 133 I HA -0.249 3.921 4.170 0.000 0.000 0.182 133 I C 0.629 176.760 176.117 0.023 0.000 0.923 133 I CA 1.147 62.469 61.300 0.038 0.000 2.645 133 I CB -0.545 37.472 38.000 0.030 0.000 0.695 133 I HN 0.127 nan 8.210 nan 0.000 0.358 134 I N 7.567 128.146 120.570 0.015 0.000 2.530 134 I HA 0.290 4.460 4.170 0.000 0.000 0.297 134 I C 0.446 176.563 176.117 -0.000 0.000 1.011 134 I CA -0.433 60.871 61.300 0.005 0.000 1.107 134 I CB 1.727 39.724 38.000 -0.006 0.000 1.285 134 I HN 0.553 nan 8.210 nan 0.000 0.436 135 Q N 2.294 122.094 119.800 0.000 0.000 1.983 135 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 135 Q C -0.578 175.420 176.000 -0.003 0.000 0.789 135 Q CA -0.306 55.497 55.803 -0.001 0.000 1.007 135 Q CB 1.161 29.902 28.738 0.005 0.000 1.229 135 Q HN 0.615 nan 8.270 nan 0.000 0.431 136 D N 1.483 121.879 120.400 -0.007 0.000 2.372 136 D HA 0.010 4.650 4.640 0.000 0.000 0.243 136 D C 0.714 177.001 176.300 -0.022 0.000 1.121 136 D CA 0.358 54.351 54.000 -0.011 0.000 0.898 136 D CB 1.336 42.125 40.800 -0.019 0.000 1.202 136 D HN -0.014 nan 8.370 nan 0.000 0.428 137 K N 2.315 122.703 120.400 -0.020 0.000 1.969 137 K HA -0.241 4.080 4.320 0.000 0.000 0.216 137 K C 1.514 178.091 176.600 -0.037 0.000 1.048 137 K CA 1.617 57.891 56.287 -0.022 0.000 0.948 137 K CB 0.028 32.518 32.500 -0.016 0.000 0.726 137 K HN 0.363 nan 8.250 nan 0.000 0.442 138 E N -1.189 118.978 120.200 -0.055 0.000 2.000 138 E HA -0.101 4.249 4.350 0.000 0.000 0.199 138 E C 1.018 177.570 176.600 -0.080 0.000 1.011 138 E CA 1.843 58.199 56.400 -0.074 0.000 0.836 138 E CB -0.114 29.520 29.700 -0.110 0.000 0.778 138 E HN 0.652 nan 8.360 nan 0.000 0.462 139 G N -1.173 107.563 108.800 -0.107 0.000 3.442 139 G HA2 -0.053 3.907 3.960 0.000 0.000 0.224 139 G HA3 -0.053 3.907 3.960 0.000 0.000 0.224 139 G C 0.102 174.923 174.900 -0.132 0.000 0.988 139 G CA -0.033 45.011 45.100 -0.093 0.000 1.133 139 G HN 0.020 nan 8.290 nan 0.000 0.659 140 N N 0.949 119.531 118.700 -0.197 0.000 2.414 140 N HA 0.298 5.038 4.740 0.000 0.000 0.189 140 N C 1.266 176.745 175.510 -0.053 0.000 1.039 140 N CA 1.278 54.149 53.050 -0.298 0.000 0.889 140 N CB -0.093 37.868 38.487 -0.876 0.000 1.085 140 N HN 1.412 nan 8.380 nan 0.000 0.442 141 G N 1.455 110.259 108.800 0.006 0.000 3.276 141 G HA2 -0.143 3.817 3.960 0.000 0.000 0.679 141 G HA3 -0.143 3.817 3.960 0.000 0.000 0.679 141 G C -0.126 174.851 174.900 0.127 0.000 0.911 141 G CA -0.139 44.999 45.100 0.063 0.000 0.797 141 G HN 0.466 nan 8.290 nan 0.000 0.503 142 V N 1.901 121.877 119.914 0.103 0.000 3.973 142 V HA -0.227 3.893 4.120 0.000 0.000 0.478 142 V C 0.865 177.005 176.094 0.076 0.000 0.682 142 V CA 1.119 63.460 62.300 0.068 0.000 1.931 142 V CB -0.560 31.277 31.823 0.022 0.000 2.329 142 V HN 2.183 nan 8.190 nan 0.000 0.500 143 L N 6.584 127.816 121.223 0.014 0.000 2.515 143 L HA 0.312 4.652 4.340 0.000 0.000 0.281 143 L C 1.114 177.873 176.870 -0.185 0.000 1.131 143 L CA 0.680 55.404 54.840 -0.193 0.000 0.905 143 L CB 0.165 42.081 42.059 -0.238 0.000 1.246 143 L HN 0.564 nan 8.230 nan 0.000 0.463 144 I N 3.619 124.083 120.570 -0.176 0.000 2.099 144 I HA -0.238 3.932 4.170 0.000 0.000 0.239 144 I C 1.046 177.047 176.117 -0.194 0.000 1.066 144 I CA 1.896 63.107 61.300 -0.149 0.000 1.324 144 I CB 0.006 37.939 38.000 -0.111 0.000 1.037 144 I HN 0.900 nan 8.210 nan 0.000 0.401 145 C N -2.000 117.166 119.300 -0.223 0.000 3.216 145 C HA 0.420 4.880 4.460 0.000 0.000 0.346 145 C C -1.289 173.578 174.990 -0.205 0.000 1.384 145 C CA -1.388 57.498 59.018 -0.220 0.000 1.208 145 C CB 1.135 28.743 27.740 -0.220 0.000 1.483 145 C HN 0.194 nan 8.230 nan 0.000 0.453 146 K N 0.959 121.260 120.400 -0.165 0.000 2.258 146 K HA 0.957 5.277 4.320 0.000 0.000 0.236 146 K C -1.129 175.421 176.600 -0.083 0.000 1.008 146 K CA -0.622 55.591 56.287 -0.124 0.000 0.869 146 K CB 1.896 34.332 32.500 -0.106 0.000 1.171 146 K HN 0.999 nan 8.250 nan 0.000 0.447 147 L N -2.353 118.841 121.223 -0.049 0.000 2.592 147 L HA 0.531 4.871 4.340 0.000 0.000 0.258 147 L C -0.275 176.597 176.870 0.002 0.000 0.926 147 L CA -1.201 53.626 54.840 -0.022 0.000 0.885 147 L CB 1.796 43.849 42.059 -0.010 0.000 1.380 147 L HN 0.536 nan 8.230 nan 0.000 0.415 148 R N 1.557 122.061 120.500 0.008 0.000 1.523 148 R HA 0.265 4.605 4.340 0.000 0.000 0.081 148 R C 1.049 177.372 176.300 0.038 0.000 0.519 148 R CA 0.242 56.352 56.100 0.017 0.000 2.012 148 R CB 0.132 30.439 30.300 0.012 0.000 0.617 148 R HN 0.872 nan 8.270 nan 0.000 0.747 149 K N -0.934 119.488 120.400 0.037 0.000 2.050 149 K HA -0.243 4.078 4.320 0.000 0.000 0.233 149 K C 1.462 178.118 176.600 0.094 0.000 0.929 149 K CA 2.177 58.493 56.287 0.048 0.000 1.037 149 K CB -0.762 31.765 32.500 0.045 0.000 0.663 149 K HN 0.726 nan 8.250 nan 0.000 0.589 150 G N 0.650 109.535 108.800 0.143 0.000 3.735 150 G HA2 0.051 4.012 3.960 0.000 0.000 0.283 150 G HA3 0.051 4.012 3.960 0.000 0.000 0.283 150 G C -0.515 174.521 174.900 0.227 0.000 1.007 150 G CA -0.299 44.989 45.100 0.312 0.000 0.821 150 G HN 0.295 nan 8.290 nan 0.000 0.505 151 Q N 0.906 120.775 119.800 0.115 0.000 2.269 151 Q HA 0.098 4.438 4.340 0.000 0.000 0.300 151 Q C -0.109 175.890 176.000 -0.002 0.000 1.070 151 Q CA 0.655 56.477 55.803 0.031 0.000 0.957 151 Q CB 1.299 30.048 28.738 0.018 0.000 1.131 151 Q HN 0.527 nan 8.270 nan 0.000 0.377 152 E N 1.876 122.009 120.200 -0.112 0.000 2.601 152 E HA 0.681 5.031 4.350 0.000 0.000 0.250 152 E C -1.413 175.121 176.600 -0.111 0.000 1.099 152 E CA -0.952 55.330 56.400 -0.196 0.000 0.968 152 E CB 1.033 30.507 29.700 -0.376 0.000 1.290 152 E HN 0.349 nan 8.360 nan 0.000 0.505 153 L N 0.704 121.860 121.223 -0.112 0.000 3.206 153 L HA 0.330 4.670 4.340 0.000 0.000 0.260 153 L C -2.118 174.716 176.870 -0.061 0.000 0.959 153 L CA -0.063 54.735 54.840 -0.070 0.000 1.061 153 L CB 1.367 43.396 42.059 -0.050 0.000 1.760 153 L HN 0.448 nan 8.230 nan 0.000 0.495 154 K N 5.872 126.242 120.400 -0.049 0.000 2.637 154 K HA 0.684 5.004 4.320 0.000 0.000 0.248 154 K C -1.240 175.347 176.600 -0.021 0.000 0.971 154 K CA -0.624 55.642 56.287 -0.035 0.000 0.858 154 K CB 1.825 34.300 32.500 -0.042 0.000 1.170 154 K HN 0.489 nan 8.250 nan 0.000 0.443 155 L N 0.534 121.749 121.223 -0.012 0.000 2.664 155 L HA 0.680 5.020 4.340 0.000 0.000 0.253 155 L C -0.200 176.671 176.870 0.001 0.000 1.293 155 L CA -0.910 53.927 54.840 -0.005 0.000 1.280 155 L CB 1.919 43.974 42.059 -0.006 0.000 1.993 155 L HN 0.541 nan 8.230 nan 0.000 0.577 156 T N -0.106 114.451 114.554 0.005 0.000 3.987 156 T HA 0.211 4.561 4.350 0.000 0.000 0.439 156 T C -1.218 173.489 174.700 0.011 0.000 1.283 156 T CA -0.645 61.461 62.100 0.010 0.000 1.095 156 T CB 0.513 69.394 68.868 0.020 0.000 1.338 156 T HN 0.563 nan 8.240 nan 0.000 0.448 157 C N 2.343 121.642 119.300 -0.000 0.000 2.771 157 C HA 1.002 5.462 4.460 0.000 0.000 0.333 157 C C -0.319 174.655 174.990 -0.027 0.000 1.267 157 C CA -0.763 58.252 59.018 -0.005 0.000 1.721 157 C CB 1.682 29.415 27.740 -0.013 0.000 2.222 157 C HN 0.797 nan 8.230 nan 0.000 0.485 158 V N 0.966 120.862 119.914 -0.031 0.000 2.668 158 V HA 0.750 4.870 4.120 0.000 0.000 0.304 158 V C 0.047 176.121 176.094 -0.034 0.000 1.071 158 V CA -0.297 61.951 62.300 -0.086 0.000 0.894 158 V CB 1.333 33.067 31.823 -0.149 0.000 1.008 158 V HN 1.180 nan 8.190 nan 0.000 0.425 159 A N 4.569 127.366 122.820 -0.038 0.000 2.269 159 A HA 0.979 5.299 4.320 0.000 0.000 0.319 159 A C -0.283 177.331 177.584 0.050 0.000 1.110 159 A CA -0.545 51.508 52.037 0.027 0.000 0.847 159 A CB 1.299 20.303 19.000 0.007 0.000 1.161 159 A HN 0.856 nan 8.150 nan 0.000 0.497 160 K N -0.128 120.363 120.400 0.152 0.000 2.499 160 K HA 0.328 4.648 4.320 0.000 0.000 0.277 160 K C -0.067 176.577 176.600 0.073 0.000 1.025 160 K CA -0.904 55.446 56.287 0.105 0.000 0.900 160 K CB 1.922 34.508 32.500 0.143 0.000 1.494 160 K HN 0.656 nan 8.250 nan 0.000 0.442 161 K N 0.261 120.572 120.400 -0.147 0.000 2.412 161 K HA 0.200 4.520 4.320 0.000 0.000 0.245 161 K C 0.014 176.252 176.600 -0.604 0.000 1.054 161 K CA 1.648 57.694 56.287 -0.400 0.000 1.116 161 K CB -0.367 31.589 32.500 -0.907 0.000 1.437 161 K HN 0.810 nan 8.250 nan 0.000 0.542 162 G N -0.475 107.826 108.800 -0.832 0.000 2.674 162 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 162 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 162 G C -0.937 173.422 174.900 -0.902 0.000 1.195 162 G CA -0.440 43.758 45.100 -1.503 0.000 0.776 162 G HN 0.412 nan 8.290 nan 0.000 0.654 163 I N 0.535 120.814 120.570 -0.485 0.000 3.002 163 I HA 0.653 4.823 4.170 0.000 0.000 0.310 163 I C 1.453 177.694 176.117 0.207 0.000 1.087 163 I CA -0.777 60.504 61.300 -0.031 0.000 1.017 163 I CB 1.982 39.982 38.000 0.001 0.000 1.226 163 I HN 0.911 nan 8.210 nan 0.000 0.443 164 A N 2.389 125.340 122.820 0.217 0.000 2.225 164 A HA -0.070 4.250 4.320 0.000 0.000 0.215 164 A C 1.959 179.656 177.584 0.189 0.000 1.164 164 A CA 1.208 53.382 52.037 0.228 0.000 0.710 164 A CB -0.488 18.597 19.000 0.142 0.000 0.780 164 A HN 0.787 nan 8.150 nan 0.000 0.473 165 K N -0.441 120.044 120.400 0.141 0.000 1.991 165 K HA -0.087 4.233 4.320 0.000 0.000 0.207 165 K C 1.858 178.549 176.600 0.152 0.000 1.045 165 K CA 1.240 57.590 56.287 0.105 0.000 0.937 165 K CB -0.192 32.340 32.500 0.052 0.000 0.720 165 K HN 0.515 nan 8.250 nan 0.000 0.438 166 E N -0.356 119.946 120.200 0.170 0.000 2.171 166 E HA -0.158 4.192 4.350 0.000 0.000 0.197 166 E C 0.150 177.010 176.600 0.434 0.000 0.997 166 E CA 1.173 57.713 56.400 0.234 0.000 0.810 166 E CB 0.082 29.868 29.700 0.144 0.000 0.738 166 E HN 0.316 nan 8.360 nan 0.000 0.467 167 H N -3.731 115.580 119.070 0.401 0.000 3.093 167 H HA 0.222 4.778 4.556 0.000 0.000 0.312 167 H C -0.129 175.338 175.328 0.232 0.000 1.213 167 H CA 0.076 56.298 56.048 0.289 0.000 1.366 167 H CB 1.064 30.961 29.762 0.226 0.000 1.998 167 H HN -0.041 nan 8.280 nan 0.000 0.522 168 A N 3.767 126.672 122.820 0.143 0.000 2.019 168 A HA -0.176 4.145 4.320 0.000 0.000 0.219 168 A C 1.992 179.437 177.584 -0.232 0.000 1.164 168 A CA 1.534 53.553 52.037 -0.030 0.000 0.644 168 A CB -0.547 18.446 19.000 -0.011 0.000 0.805 168 A HN 0.724 nan 8.150 nan 0.000 0.449 169 K N -1.881 118.105 120.400 -0.691 0.000 2.442 169 K HA -0.158 4.162 4.320 0.000 0.000 0.199 169 K C 0.740 177.066 176.600 -0.456 0.000 1.044 169 K CA 1.090 56.990 56.287 -0.645 0.000 0.941 169 K CB -0.160 31.789 32.500 -0.918 0.000 0.759 169 K HN 0.611 nan 8.250 nan 0.000 0.472 170 W N 2.170 123.412 121.300 -0.097 0.000 3.194 170 W HA 0.346 5.006 4.660 0.000 0.000 0.408 170 W C 0.011 176.517 176.519 -0.021 0.000 1.072 170 W CA -0.504 56.823 57.345 -0.030 0.000 1.953 170 W CB 0.168 29.639 29.460 0.018 0.000 1.091 170 W HN 0.117 nan 8.180 nan 0.000 0.699 171 G N 1.971 110.842 108.800 0.118 0.000 2.356 171 G HA2 0.336 4.296 3.960 0.000 0.000 0.298 171 G HA3 0.336 4.296 3.960 0.000 0.000 0.298 171 G C -1.525 173.410 174.900 0.057 0.000 1.145 171 G CA -0.688 44.464 45.100 0.086 0.000 0.850 171 G HN -0.151 nan 8.290 nan 0.000 0.487 172 P HA 0.134 nan 4.420 nan 0.000 0.260 172 P C 1.668 178.992 177.300 0.039 0.000 1.222 172 P CA 0.522 63.650 63.100 0.047 0.000 0.843 172 P CB 0.897 32.629 31.700 0.052 0.000 1.159 173 A N 1.854 124.698 122.820 0.040 0.000 1.849 173 A HA 0.036 4.356 4.320 0.000 0.000 0.217 173 A C 2.156 179.758 177.584 0.030 0.000 1.202 173 A CA 3.438 55.497 52.037 0.037 0.000 0.629 173 A CB -1.537 17.484 19.000 0.035 0.000 0.834 173 A HN 0.282 nan 8.150 nan 0.000 0.447 174 A N -3.016 119.818 122.820 0.022 0.000 3.275 174 A HA 0.182 4.502 4.320 0.000 0.000 0.241 174 A C 1.166 178.761 177.584 0.018 0.000 0.607 174 A CA 2.527 54.573 52.037 0.016 0.000 1.181 174 A CB -1.797 17.212 19.000 0.016 0.000 1.304 174 A HN 2.723 nan 8.150 nan 0.000 0.682 175 A N -2.098 120.736 122.820 0.023 0.000 2.555 175 A HA 0.633 4.953 4.320 0.000 0.000 0.299 175 A C -0.883 176.719 177.584 0.030 0.000 0.962 175 A CA 0.172 52.224 52.037 0.024 0.000 0.646 175 A CB 0.094 19.107 19.000 0.022 0.000 1.327 175 A HN 1.545 nan 8.150 nan 0.000 0.428 176 I N 0.345 120.935 120.570 0.032 0.000 2.913 176 I HA 0.405 4.575 4.170 0.000 0.000 0.302 176 I C -0.253 175.899 176.117 0.058 0.000 1.246 176 I CA -0.484 60.843 61.300 0.044 0.000 1.010 176 I CB 2.551 40.580 38.000 0.047 0.000 1.259 176 I HN 0.843 nan 8.210 nan 0.000 0.434 177 E N 2.624 122.863 120.200 0.066 0.000 2.239 177 E HA 0.670 5.020 4.350 0.000 0.000 0.261 177 E C -1.732 174.995 176.600 0.213 0.000 1.016 177 E CA -0.655 55.799 56.400 0.090 0.000 0.882 177 E CB 2.803 32.520 29.700 0.028 0.000 1.190 177 E HN 0.328 nan 8.360 nan 0.000 0.415 178 F N 0.818 120.771 119.950 0.005 0.000 2.656 178 F HA 0.210 4.738 4.527 0.000 0.000 0.326 178 F C -1.256 174.606 175.800 0.103 0.000 1.109 178 F CA -0.225 57.803 58.000 0.048 0.000 1.086 178 F CB 1.334 40.360 39.000 0.044 0.000 1.324 178 F HN 0.496 nan 8.300 nan 0.000 0.511 179 E N 3.927 124.055 120.200 -0.121 0.000 2.429 179 E HA 0.597 4.948 4.350 0.000 0.000 0.280 179 E C -2.097 174.529 176.600 0.043 0.000 1.068 179 E CA -0.732 55.680 56.400 0.020 0.000 0.837 179 E CB 2.855 32.581 29.700 0.043 0.000 1.357 179 E HN 0.608 nan 8.360 nan 0.000 0.455 180 Y N -0.165 120.114 120.300 -0.035 0.000 2.598 180 Y HA 0.368 4.918 4.550 0.000 0.000 0.333 180 Y C -0.761 175.115 175.900 -0.040 0.000 1.196 180 Y CA -0.502 57.513 58.100 -0.142 0.000 1.145 180 Y CB 0.657 38.940 38.460 -0.296 0.000 1.349 180 Y HN 0.622 nan 8.280 nan 0.000 0.469 181 D N 2.093 122.523 120.400 0.050 0.000 2.800 181 D HA -0.141 4.499 4.640 0.000 0.000 0.232 181 D C -1.407 174.854 176.300 -0.066 0.000 1.137 181 D CA 1.196 55.195 54.000 -0.002 0.000 0.718 181 D CB -0.053 40.703 40.800 -0.074 0.000 1.084 181 D HN 0.552 nan 8.370 nan 0.000 0.432 182 P HA -0.217 nan 4.420 nan 0.000 0.219 182 P C 0.436 177.540 177.300 -0.326 0.000 1.153 182 P CA 1.500 64.424 63.100 -0.293 0.000 0.865 182 P CB -0.196 31.225 31.700 -0.464 0.000 0.788 183 W N 1.106 122.405 121.300 -0.001 0.000 2.357 183 W HA 0.269 4.929 4.660 0.000 0.000 0.317 183 W C 0.654 177.192 176.519 0.030 0.000 1.101 183 W CA -0.976 56.374 57.345 0.007 0.000 1.380 183 W CB -0.535 28.927 29.460 0.003 0.000 1.266 183 W HN -0.130 nan 8.180 nan 0.000 0.419 184 N N 3.723 122.572 118.700 0.250 0.000 2.374 184 N HA -0.094 4.646 4.740 0.000 0.000 0.298 184 N C 0.849 176.492 175.510 0.221 0.000 1.273 184 N CA 0.733 53.914 53.050 0.218 0.000 1.093 184 N CB 0.323 39.031 38.487 0.369 0.000 1.486 184 N HN 0.391 nan 8.380 nan 0.000 0.488 185 K N 1.457 121.949 120.400 0.153 0.000 2.099 185 K HA 0.047 4.367 4.320 0.000 0.000 0.203 185 K C 0.945 177.614 176.600 0.115 0.000 1.047 185 K CA 0.715 57.075 56.287 0.122 0.000 0.963 185 K CB 0.167 32.695 32.500 0.046 0.000 0.759 185 K HN 0.260 nan 8.250 nan 0.000 0.451 186 L N 1.603 122.841 121.223 0.025 0.000 2.610 186 L HA 0.032 4.372 4.340 0.000 0.000 0.232 186 L C 0.285 177.349 176.870 0.324 0.000 1.149 186 L CA 1.030 55.897 54.840 0.045 0.000 0.872 186 L CB -0.574 41.301 42.059 -0.307 0.000 0.992 186 L HN 0.136 nan 8.230 nan 0.000 0.447 187 K N -0.408 120.172 120.400 0.301 0.000 3.069 187 K HA -0.282 4.038 4.320 0.000 0.000 0.267 187 K C 0.490 177.260 176.600 0.282 0.000 1.082 187 K CA 0.667 57.129 56.287 0.292 0.000 0.782 187 K CB -2.083 30.594 32.500 0.295 0.000 1.230 187 K HN 0.587 nan 8.250 nan 0.000 0.488 188 H N -0.259 118.873 119.070 0.103 0.000 2.573 188 H HA 0.004 4.561 4.556 0.000 0.000 0.279 188 H C 0.346 175.648 175.328 -0.043 0.000 1.066 188 H CA 0.367 56.452 56.048 0.062 0.000 1.179 188 H CB 0.316 30.145 29.762 0.112 0.000 1.303 188 H HN 0.173 nan 8.280 nan 0.000 0.626 189 T N -0.435 114.129 114.554 0.016 0.000 2.802 189 T HA 0.065 4.415 4.350 0.000 0.000 0.311 189 T C -1.160 173.442 174.700 -0.163 0.000 1.405 189 T CA -0.905 61.090 62.100 -0.174 0.000 1.016 189 T CB 2.758 71.347 68.868 -0.466 0.000 1.352 189 T HN 0.067 nan 8.240 nan 0.000 0.498 190 D N 1.317 121.608 120.400 -0.181 0.000 2.408 190 D HA 0.276 4.916 4.640 0.000 0.000 0.261 190 D C -0.856 175.424 176.300 -0.034 0.000 1.190 190 D CA -0.338 53.627 54.000 -0.058 0.000 0.910 190 D CB 0.387 41.178 40.800 -0.015 0.000 1.097 190 D HN 0.420 nan 8.370 nan 0.000 0.522 191 Y N 0.979 121.326 120.300 0.080 0.000 2.805 191 Y HA -0.067 4.484 4.550 0.000 0.000 0.331 191 Y C 0.718 176.778 175.900 0.266 0.000 1.241 191 Y CA -0.024 58.207 58.100 0.219 0.000 1.546 191 Y CB 0.377 38.996 38.460 0.266 0.000 1.248 191 Y HN 0.371 nan 8.280 nan 0.000 0.559 192 W N 7.144 128.692 121.300 0.414 0.000 2.261 192 W HA 0.400 5.060 4.660 0.000 0.000 0.323 192 W C -1.050 175.623 176.519 0.256 0.000 1.243 192 W CA -0.560 56.891 57.345 0.176 0.000 1.210 192 W CB 0.328 29.912 29.460 0.206 0.000 1.149 192 W HN 0.491 nan 8.180 nan 0.000 0.562 193 Y N 1.570 121.617 120.300 -0.423 0.000 3.036 193 Y HA 0.572 5.123 4.550 0.000 0.000 0.302 193 Y C -0.016 175.455 175.900 -0.715 0.000 1.671 193 Y CA -1.509 56.338 58.100 -0.421 0.000 1.082 193 Y CB 0.661 39.061 38.460 -0.100 0.000 1.632 193 Y HN 0.450 nan 8.280 nan 0.000 0.454 194 E N -1.617 118.558 120.200 -0.042 0.000 2.661 194 E HA 0.139 4.489 4.350 0.000 0.000 0.202 194 E C 0.612 177.110 176.600 -0.170 0.000 0.911 194 E CA 0.493 56.809 56.400 -0.141 0.000 1.581 194 E CB 0.875 30.486 29.700 -0.149 0.000 1.667 194 E HN 0.628 nan 8.360 nan 0.000 0.911 195 Q N -0.464 119.169 119.800 -0.278 0.000 2.536 195 Q HA 0.182 4.522 4.340 0.000 0.000 0.212 195 Q C -1.011 174.702 176.000 -0.479 0.000 0.743 195 Q CA 0.332 55.941 55.803 -0.323 0.000 0.929 195 Q CB 1.395 30.027 28.738 -0.176 0.000 1.313 195 Q HN -0.091 nan 8.270 nan 0.000 0.524 196 D N -0.563 119.627 120.400 -0.350 0.000 2.788 196 D HA 0.195 4.835 4.640 0.000 0.000 0.247 196 D C 0.328 176.568 176.300 -0.099 0.000 1.236 196 D CA 0.209 54.048 54.000 -0.268 0.000 0.898 196 D CB 1.772 42.493 40.800 -0.132 0.000 1.401 196 D HN 0.201 nan 8.370 nan 0.000 0.549 197 S N 2.986 118.694 115.700 0.014 0.000 2.354 197 S HA -0.194 4.276 4.470 0.000 0.000 0.219 197 S C 2.183 176.866 174.600 0.139 0.000 1.035 197 S CA 1.156 59.526 58.200 0.284 0.000 1.037 197 S CB -0.614 62.819 63.200 0.388 0.000 0.956 197 S HN 0.554 nan 8.310 nan 0.000 0.428 198 A N 2.813 125.664 122.820 0.051 0.000 1.881 198 A HA -0.283 4.037 4.320 0.000 0.000 0.219 198 A C 2.247 179.868 177.584 0.062 0.000 1.215 198 A CA 2.351 54.411 52.037 0.038 0.000 0.648 198 A CB -0.964 18.063 19.000 0.044 0.000 0.832 198 A HN 0.635 nan 8.150 nan 0.000 0.455 199 K N -0.803 119.621 120.400 0.039 0.000 1.985 199 K HA -0.171 4.149 4.320 0.000 0.000 0.210 199 K C 2.020 178.646 176.600 0.043 0.000 1.047 199 K CA 1.750 58.056 56.287 0.031 0.000 0.932 199 K CB -0.275 32.224 32.500 -0.002 0.000 0.716 199 K HN 0.647 nan 8.250 nan 0.000 0.439 200 E N -0.700 119.523 120.200 0.038 0.000 2.265 200 E HA -0.137 4.213 4.350 0.000 0.000 0.196 200 E C -0.153 176.443 176.600 -0.006 0.000 0.996 200 E CA 0.605 57.004 56.400 -0.002 0.000 0.832 200 E CB 0.067 29.749 29.700 -0.030 0.000 0.756 200 E HN 0.286 nan 8.360 nan 0.000 0.491 201 W N 1.631 122.963 121.300 0.053 0.000 2.278 201 W HA 0.257 4.917 4.660 0.000 0.000 0.317 201 W C -2.122 174.396 176.519 -0.002 0.000 1.030 201 W CA -2.650 54.729 57.345 0.056 0.000 1.334 201 W CB 1.009 30.499 29.460 0.049 0.000 1.215 201 W HN -0.137 nan 8.180 nan 0.000 0.405 202 P HA -0.167 nan 4.420 nan 0.000 0.266 202 P C -0.462 176.893 177.300 0.093 0.000 1.180 202 P CA 0.411 63.614 63.100 0.170 0.000 0.765 202 P CB 0.610 32.408 31.700 0.163 0.000 0.806 203 Q N 1.170 120.971 119.800 0.003 0.000 2.259 203 Q HA 0.361 4.701 4.340 0.000 0.000 0.246 203 Q C -0.217 175.702 176.000 -0.136 0.000 0.920 203 Q CA -0.569 55.158 55.803 -0.127 0.000 0.895 203 Q CB 0.661 29.332 28.738 -0.112 0.000 1.220 203 Q HN 0.590 nan 8.270 nan 0.000 0.439 204 S N 1.626 117.182 115.700 -0.240 0.000 2.585 204 S HA 0.181 4.651 4.470 0.000 0.000 0.277 204 S C 0.606 175.086 174.600 -0.200 0.000 1.241 204 S CA -0.779 57.304 58.200 -0.195 0.000 1.041 204 S CB 1.578 64.644 63.200 -0.223 0.000 0.987 204 S HN 0.839 nan 8.310 nan 0.000 0.512 205 K N 1.298 121.613 120.400 -0.141 0.000 2.360 205 K HA -0.093 4.227 4.320 0.000 0.000 0.201 205 K C 0.432 176.921 176.600 -0.185 0.000 1.046 205 K CA 1.122 57.340 56.287 -0.115 0.000 0.940 205 K CB -0.259 32.191 32.500 -0.082 0.000 0.748 205 K HN 0.577 nan 8.250 nan 0.000 0.465 206 N N 0.376 118.887 118.700 -0.316 0.000 2.346 206 N HA 0.019 4.759 4.740 0.000 0.000 0.225 206 N C 0.324 175.542 175.510 -0.487 0.000 1.144 206 N CA 0.056 52.773 53.050 -0.554 0.000 0.837 206 N CB 0.131 38.141 38.487 -0.795 0.000 1.069 206 N HN 0.254 nan 8.380 nan 0.000 0.487 207 C N 0.327 119.431 119.300 -0.326 0.000 2.538 207 C HA 0.052 4.512 4.460 0.000 0.000 0.281 207 C C 2.312 177.386 174.990 0.139 0.000 1.320 207 C CA 0.132 58.946 59.018 -0.340 0.000 1.714 207 C CB -0.157 27.262 27.740 -0.535 0.000 2.095 207 C HN 0.507 nan 8.230 nan 0.000 0.497 208 E N 0.480 120.770 120.200 0.149 0.000 2.037 208 E HA -0.298 4.053 4.350 0.000 0.000 0.214 208 E C 1.564 178.261 176.600 0.162 0.000 1.041 208 E CA 2.107 58.605 56.400 0.163 0.000 0.872 208 E CB -0.536 29.217 29.700 0.088 0.000 0.785 208 E HN 0.708 nan 8.360 nan 0.000 0.476 209 Y N 0.781 121.055 120.300 -0.044 0.000 2.723 209 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 209 Y C 0.714 176.651 175.900 0.062 0.000 1.159 209 Y CA 0.762 58.857 58.100 -0.008 0.000 1.442 209 Y CB -0.407 38.023 38.460 -0.050 0.000 0.959 209 Y HN 0.083 nan 8.280 nan 0.000 0.581 210 E N 0.213 120.567 120.200 0.257 0.000 2.234 210 E HA 0.143 4.493 4.350 0.000 0.000 0.266 210 E C -1.150 175.626 176.600 0.294 0.000 0.877 210 E CA -0.777 55.790 56.400 0.278 0.000 0.758 210 E CB 0.980 30.874 29.700 0.323 0.000 1.170 210 E HN 0.017 nan 8.360 nan 0.000 0.415 211 D N 5.410 125.890 120.400 0.134 0.000 2.434 211 D HA 0.064 4.704 4.640 0.000 0.000 0.252 211 D C -2.045 174.121 176.300 -0.224 0.000 1.185 211 D CA -0.784 53.206 54.000 -0.016 0.000 0.886 211 D CB 0.811 41.588 40.800 -0.038 0.000 1.148 211 D HN 0.261 nan 8.370 nan 0.000 0.483 212 P HA -0.085 nan 4.420 nan 0.000 0.273 212 P C -1.519 175.397 177.300 -0.641 0.000 1.248 212 P CA -0.521 61.878 63.100 -1.168 0.000 0.817 212 P CB -0.025 31.123 31.700 -0.921 0.000 0.995 213 P HA -0.202 nan 4.420 nan 0.000 0.202 213 P C -0.348 176.849 177.300 -0.172 0.000 1.189 213 P CA 1.400 64.353 63.100 -0.246 0.000 0.921 213 P CB -0.028 31.572 31.700 -0.167 0.000 0.756 214 N N -0.752 117.856 118.700 -0.153 0.000 3.885 214 N HA -0.077 4.664 4.740 0.000 0.000 0.267 214 N C 0.642 176.116 175.510 -0.060 0.000 1.004 214 N CA 0.526 53.512 53.050 -0.106 0.000 0.677 214 N CB -1.211 37.218 38.487 -0.098 0.000 1.319 214 N HN 0.214 nan 8.380 nan 0.000 0.613 215 E N 0.212 120.382 120.200 -0.049 0.000 2.675 215 E HA -0.365 3.985 4.350 0.000 0.000 0.244 215 E C 1.797 178.395 176.600 -0.003 0.000 0.956 215 E CA 2.627 59.017 56.400 -0.018 0.000 1.237 215 E CB -0.889 28.800 29.700 -0.019 0.000 1.217 215 E HN 0.683 nan 8.360 nan 0.000 0.503 216 G N 2.179 110.974 108.800 -0.008 0.000 2.802 216 G HA2 -0.337 3.623 3.960 0.000 0.000 0.222 216 G HA3 -0.337 3.623 3.960 0.000 0.000 0.222 216 G C 0.239 175.143 174.900 0.008 0.000 1.248 216 G CA 1.174 46.274 45.100 -0.000 0.000 0.787 216 G HN 0.357 nan 8.290 nan 0.000 0.643 217 D N 1.987 122.385 120.400 -0.005 0.000 3.184 217 D HA -0.022 4.618 4.640 0.000 0.000 0.193 217 D C -1.770 174.544 176.300 0.023 0.000 1.050 217 D CA 0.333 54.330 54.000 -0.005 0.000 0.735 217 D CB 0.130 40.914 40.800 -0.027 0.000 1.142 217 D HN 0.119 nan 8.370 nan 0.000 0.515 218 P HA 0.114 nan 4.420 nan 0.000 0.274 218 P C -0.166 177.188 177.300 0.091 0.000 1.256 218 P CA -0.600 62.540 63.100 0.066 0.000 0.795 218 P CB 0.387 32.110 31.700 0.039 0.000 1.038 219 F N 1.506 121.465 119.950 0.016 0.000 2.494 219 F HA 0.053 4.580 4.527 0.000 0.000 0.369 219 F C 0.793 176.567 175.800 -0.043 0.000 1.098 219 F CA -0.400 57.618 58.000 0.029 0.000 1.154 219 F CB -0.276 38.780 39.000 0.094 0.000 1.103 219 F HN 0.160 nan 8.300 nan 0.000 0.549 220 D N 6.604 126.637 120.400 -0.613 0.000 2.540 220 D HA -0.131 4.509 4.640 0.000 0.000 0.237 220 D C 0.866 176.729 176.300 -0.729 0.000 1.181 220 D CA 0.094 53.728 54.000 -0.609 0.000 1.119 220 D CB -0.190 40.360 40.800 -0.416 0.000 1.119 220 D HN 0.636 nan 8.370 nan 0.000 0.498 221 Y N 1.148 121.243 120.300 -0.342 0.000 2.574 221 Y HA 0.089 4.639 4.550 0.000 0.000 0.294 221 Y C 1.446 177.313 175.900 -0.057 0.000 1.142 221 Y CA 0.398 58.421 58.100 -0.129 0.000 1.314 221 Y CB -0.301 38.254 38.460 0.157 0.000 0.991 221 Y HN 0.047 nan 8.280 nan 0.000 0.555 222 K N 0.955 121.366 120.400 0.018 0.000 2.417 222 K HA 0.394 4.714 4.320 0.000 0.000 0.196 222 K C 0.470 177.074 176.600 0.006 0.000 1.023 222 K CA 0.279 56.627 56.287 0.102 0.000 1.122 222 K CB 0.112 32.640 32.500 0.047 0.000 0.850 222 K HN 0.328 nan 8.250 nan 0.000 0.521 223 A N 1.512 124.294 122.820 -0.064 0.000 2.401 223 A HA 0.139 4.459 4.320 0.000 0.000 0.259 223 A C 0.179 177.769 177.584 0.010 0.000 1.103 223 A CA -0.059 51.941 52.037 -0.062 0.000 0.789 223 A CB 0.465 19.382 19.000 -0.137 0.000 1.035 223 A HN 0.175 nan 8.150 nan 0.000 0.491 224 Q N 0.168 119.975 119.800 0.012 0.000 3.274 224 Q HA 0.709 5.049 4.340 0.000 0.000 0.240 224 Q C -0.553 175.457 176.000 0.017 0.000 1.075 224 Q CA -0.691 55.142 55.803 0.050 0.000 0.702 224 Q CB 1.422 30.191 28.738 0.052 0.000 3.188 224 Q HN 0.872 nan 8.270 nan 0.000 0.369 225 A N 1.604 124.435 122.820 0.019 0.000 2.483 225 A HA 0.415 4.736 4.320 0.000 0.000 0.308 225 A C -1.378 176.096 177.584 -0.183 0.000 1.291 225 A CA -0.553 51.430 52.037 -0.091 0.000 0.774 225 A CB 0.316 19.286 19.000 -0.049 0.000 1.134 225 A HN 0.416 nan 8.150 nan 0.000 0.471 226 D N 1.313 121.519 120.400 -0.324 0.000 2.252 226 D HA 0.651 5.291 4.640 0.000 0.000 0.245 226 D C -0.517 175.380 176.300 -0.673 0.000 1.009 226 D CA 0.600 54.403 54.000 -0.328 0.000 0.870 226 D CB 1.714 42.425 40.800 -0.147 0.000 1.251 226 D HN 0.544 nan 8.370 nan 0.000 0.460 227 T N 0.829 114.996 114.554 -0.644 0.000 0.732 227 T HA -0.154 4.196 4.350 0.000 0.000 0.754 227 T C -0.988 172.932 174.700 -1.300 0.000 0.989 227 T CA 0.047 61.724 62.100 -0.706 0.000 3.981 227 T CB -1.357 67.228 68.868 -0.472 0.000 2.250 227 T HN 0.274 nan 8.240 nan 0.000 0.392 228 F N 2.781 122.372 119.950 -0.598 0.000 2.553 228 F HA 0.459 4.986 4.527 0.000 0.000 0.335 228 F C 0.073 175.420 175.800 -0.755 0.000 1.148 228 F CA -1.308 56.239 58.000 -0.755 0.000 0.963 228 F CB 1.092 39.674 39.000 -0.697 0.000 1.217 228 F HN 0.507 nan 8.300 nan 0.000 0.441 229 Y N 3.891 124.065 120.300 -0.209 0.000 2.640 229 Y HA 0.385 4.935 4.550 0.000 0.000 0.355 229 Y C 0.587 176.297 175.900 -0.317 0.000 1.088 229 Y CA -0.443 57.501 58.100 -0.260 0.000 1.443 229 Y CB -0.021 38.286 38.460 -0.256 0.000 1.224 229 Y HN 0.541 nan 8.280 nan 0.000 0.516 230 M N 1.720 121.092 119.600 -0.379 0.000 2.544 230 M HA 0.384 4.864 4.480 0.000 0.000 0.239 230 M C -0.192 175.879 176.300 -0.382 0.000 1.030 230 M CA -0.807 54.264 55.300 -0.381 0.000 1.193 230 M CB 0.956 33.254 32.600 -0.504 0.000 1.346 230 M HN 0.566 nan 8.290 nan 0.000 0.651 231 N N -0.280 118.246 118.700 -0.290 0.000 3.937 231 N HA 0.134 4.874 4.740 0.000 0.000 0.161 231 N C -2.203 173.292 175.510 -0.026 0.000 1.467 231 N CA -0.154 52.810 53.050 -0.143 0.000 0.884 231 N CB 0.421 38.867 38.487 -0.067 0.000 1.743 231 N HN 0.322 nan 8.380 nan 0.000 0.725 232 V N 2.241 122.180 119.914 0.041 0.000 2.403 232 V HA 0.149 4.269 4.120 0.000 0.000 0.265 232 V C 1.236 177.382 176.094 0.086 0.000 1.034 232 V CA 0.074 62.436 62.300 0.103 0.000 1.036 232 V CB 0.289 32.230 31.823 0.198 0.000 1.032 232 V HN 0.587 nan 8.190 nan 0.000 0.478 233 E N 3.029 123.265 120.200 0.059 0.000 3.655 233 E HA 0.569 4.919 4.350 0.000 0.000 0.280 233 E C 0.073 176.703 176.600 0.050 0.000 1.425 233 E CA -0.204 56.225 56.400 0.049 0.000 1.341 233 E CB 1.190 30.911 29.700 0.036 0.000 1.349 233 E HN 0.677 nan 8.360 nan 0.000 0.775 234 S N -1.759 113.965 115.700 0.039 0.000 2.595 234 S HA 0.223 4.693 4.470 0.000 0.000 0.270 234 S C -0.089 174.527 174.600 0.027 0.000 1.145 234 S CA -0.490 57.732 58.200 0.036 0.000 0.825 234 S CB 1.216 64.440 63.200 0.040 0.000 1.107 234 S HN 0.241 nan 8.310 nan 0.000 0.461 235 V N 1.566 121.494 119.914 0.023 0.000 2.949 235 V HA 0.498 4.619 4.120 0.000 0.000 0.245 235 V C 1.930 178.034 176.094 0.015 0.000 1.086 235 V CA 0.891 63.199 62.300 0.014 0.000 1.097 235 V CB -0.348 31.479 31.823 0.007 0.000 0.762 235 V HN 1.537 nan 8.190 nan 0.000 0.470 236 G N 0.504 109.316 108.800 0.020 0.000 2.905 236 G HA2 -0.275 3.686 3.960 0.000 0.000 0.196 236 G HA3 -0.275 3.686 3.960 0.000 0.000 0.196 236 G C 1.227 176.141 174.900 0.024 0.000 1.044 236 G CA 0.854 45.967 45.100 0.021 0.000 0.778 236 G HN 0.618 nan 8.290 nan 0.000 0.474 237 S N -0.017 115.698 115.700 0.024 0.000 2.428 237 S HA 0.025 4.495 4.470 0.000 0.000 0.240 237 S C 0.975 175.593 174.600 0.031 0.000 1.036 237 S CA 1.568 59.786 58.200 0.030 0.000 1.009 237 S CB 0.008 63.228 63.200 0.034 0.000 0.803 237 S HN 0.830 nan 8.310 nan 0.000 0.486 238 I N 0.959 121.548 120.570 0.030 0.000 2.722 238 I HA 0.388 4.558 4.170 0.000 0.000 0.295 238 I C -2.956 173.178 176.117 0.029 0.000 1.161 238 I CA -2.803 58.514 61.300 0.029 0.000 1.032 238 I CB 2.572 40.589 38.000 0.030 0.000 1.244 238 I HN -0.122 nan 8.210 nan 0.000 0.421 239 P HA -0.008 nan 4.420 nan 0.000 0.265 239 P C 1.014 178.334 177.300 0.033 0.000 1.193 239 P CA -0.210 62.906 63.100 0.026 0.000 0.765 239 P CB 0.500 32.212 31.700 0.021 0.000 0.823 240 V N 1.017 120.954 119.914 0.039 0.000 2.876 240 V HA -0.290 3.830 4.120 0.000 0.000 0.265 240 V C 1.589 177.717 176.094 0.056 0.000 1.135 240 V CA 2.198 64.530 62.300 0.053 0.000 1.152 240 V CB -1.492 30.367 31.823 0.061 0.000 0.727 240 V HN 0.581 nan 8.190 nan 0.000 0.511 241 D N -0.168 120.254 120.400 0.037 0.000 2.144 241 D HA -0.160 4.480 4.640 0.000 0.000 0.207 241 D C 2.003 178.314 176.300 0.018 0.000 0.970 241 D CA 1.060 55.073 54.000 0.022 0.000 0.853 241 D CB -0.493 40.313 40.800 0.010 0.000 1.007 241 D HN 0.404 nan 8.370 nan 0.000 0.469 242 Q N 0.552 120.364 119.800 0.019 0.000 2.167 242 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 242 Q C 2.497 178.513 176.000 0.028 0.000 0.970 242 Q CA 0.497 56.310 55.803 0.018 0.000 0.855 242 Q CB -0.356 28.392 28.738 0.017 0.000 0.911 242 Q HN 0.277 nan 8.270 nan 0.000 0.438 243 V N 0.661 120.599 119.914 0.039 0.000 3.284 243 V HA -0.136 3.984 4.120 0.000 0.000 0.273 243 V C 1.871 178.002 176.094 0.062 0.000 1.178 243 V CA 1.059 63.389 62.300 0.050 0.000 1.177 243 V CB -0.381 31.477 31.823 0.058 0.000 0.793 243 V HN 0.082 nan 8.190 nan 0.000 0.536 244 V N -2.267 117.680 119.914 0.054 0.000 3.473 244 V HA 0.102 4.222 4.120 0.000 0.000 0.253 244 V C 1.899 178.003 176.094 0.018 0.000 1.340 244 V CA 0.636 62.971 62.300 0.059 0.000 1.103 244 V CB 1.076 32.939 31.823 0.068 0.000 0.881 244 V HN 0.317 nan 8.190 nan 0.000 0.451 245 V N 0.572 120.488 119.914 0.004 0.000 2.302 245 V HA -0.090 4.030 4.120 0.000 0.000 0.243 245 V C 2.516 178.612 176.094 0.004 0.000 1.036 245 V CA 1.742 64.037 62.300 -0.008 0.000 1.020 245 V CB -0.728 31.088 31.823 -0.011 0.000 0.657 245 V HN 0.402 nan 8.190 nan 0.000 0.453 246 R N 0.628 121.135 120.500 0.011 0.000 2.159 246 R HA -0.102 4.238 4.340 0.000 0.000 0.237 246 R C 2.377 178.688 176.300 0.017 0.000 1.131 246 R CA 1.359 57.468 56.100 0.014 0.000 0.982 246 R CB -0.807 29.503 30.300 0.016 0.000 0.868 246 R HN 0.606 nan 8.270 nan 0.000 0.453 247 G N 2.036 110.850 108.800 0.024 0.000 2.552 247 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 247 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 247 G C 1.410 176.321 174.900 0.018 0.000 1.240 247 G CA 0.837 45.953 45.100 0.027 0.000 0.796 247 G HN 0.185 nan 8.290 nan 0.000 0.568 248 I N 1.239 121.818 120.570 0.016 0.000 2.381 248 I HA -0.201 3.970 4.170 0.000 0.000 0.255 248 I C 2.266 178.385 176.117 0.005 0.000 1.140 248 I CA 1.560 62.865 61.300 0.008 0.000 1.404 248 I CB -0.275 37.724 38.000 -0.001 0.000 1.075 248 I HN 0.207 nan 8.210 nan 0.000 0.433 249 D N 0.571 120.974 120.400 0.006 0.000 2.106 249 D HA -0.125 4.515 4.640 0.000 0.000 0.203 249 D C 2.138 178.443 176.300 0.008 0.000 0.977 249 D CA 1.827 55.831 54.000 0.006 0.000 0.844 249 D CB -0.052 40.752 40.800 0.007 0.000 1.002 249 D HN 0.146 nan 8.370 nan 0.000 0.461 250 T N 1.085 115.646 114.554 0.011 0.000 2.674 250 T HA -0.152 4.198 4.350 0.000 0.000 0.265 250 T C 1.816 176.520 174.700 0.006 0.000 1.039 250 T CA 1.193 63.301 62.100 0.012 0.000 1.150 250 T CB -0.555 68.323 68.868 0.017 0.000 0.864 250 T HN 0.109 nan 8.240 nan 0.000 0.427 251 L N 1.475 122.700 121.223 0.005 0.000 2.089 251 L HA -0.168 4.172 4.340 0.000 0.000 0.213 251 L C 2.371 179.239 176.870 -0.003 0.000 1.079 251 L CA 1.833 56.672 54.840 -0.001 0.000 0.758 251 L CB -1.201 40.856 42.059 -0.003 0.000 0.891 251 L HN 0.341 nan 8.230 nan 0.000 0.433 252 Q N -0.584 119.216 119.800 -0.000 0.000 1.965 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 252 Q C 2.254 178.253 176.000 -0.001 0.000 0.981 252 Q CA 1.782 57.585 55.803 -0.001 0.000 0.834 252 Q CB -0.117 28.622 28.738 0.000 0.000 0.900 252 Q HN 0.500 nan 8.270 nan 0.000 0.426 253 K N 0.424 120.825 120.400 0.002 0.000 2.077 253 K HA -0.256 4.064 4.320 0.000 0.000 0.213 253 K C 2.178 178.776 176.600 -0.002 0.000 1.051 253 K CA 2.048 58.336 56.287 0.002 0.000 0.929 253 K CB -0.159 32.345 32.500 0.007 0.000 0.715 253 K HN 0.191 nan 8.250 nan 0.000 0.451 254 K N 0.448 120.846 120.400 -0.004 0.000 2.009 254 K HA -0.126 4.194 4.320 0.000 0.000 0.210 254 K C 1.958 178.552 176.600 -0.010 0.000 1.049 254 K CA 1.522 57.804 56.287 -0.009 0.000 0.929 254 K CB -0.170 32.324 32.500 -0.010 0.000 0.714 254 K HN -0.040 nan 8.250 nan 0.000 0.440 255 V N 1.100 121.009 119.914 -0.008 0.000 3.026 255 V HA -0.206 3.914 4.120 0.000 0.000 0.265 255 V C 2.013 178.103 176.094 -0.007 0.000 1.121 255 V CA 1.646 63.941 62.300 -0.008 0.000 1.142 255 V CB -0.772 31.046 31.823 -0.008 0.000 0.730 255 V HN 0.338 nan 8.190 nan 0.000 0.503 256 A N 1.095 123.911 122.820 -0.006 0.000 1.861 256 A HA -0.099 4.221 4.320 0.000 0.000 0.212 256 A C 2.522 180.102 177.584 -0.006 0.000 1.199 256 A CA 1.499 53.533 52.037 -0.005 0.000 0.613 256 A CB -0.756 18.243 19.000 -0.002 0.000 0.846 256 A HN 0.627 nan 8.150 nan 0.000 0.446 257 S N 0.150 115.845 115.700 -0.008 0.000 2.419 257 S HA -0.158 4.312 4.470 0.000 0.000 0.235 257 S C 1.596 176.189 174.600 -0.012 0.000 1.019 257 S CA 1.580 59.774 58.200 -0.011 0.000 0.982 257 S CB -0.634 62.557 63.200 -0.015 0.000 0.789 257 S HN 0.249 nan 8.310 nan 0.000 0.490 258 I N 0.954 121.517 120.570 -0.011 0.000 2.394 258 I HA 0.018 4.188 4.170 0.000 0.000 0.251 258 I C 2.156 178.268 176.117 -0.009 0.000 1.136 258 I CA 0.569 61.862 61.300 -0.011 0.000 1.425 258 I CB -0.701 37.292 38.000 -0.011 0.000 1.079 258 I HN 0.272 nan 8.210 nan 0.000 0.425 259 L N -0.833 120.385 121.223 -0.008 0.000 2.162 259 L HA -0.028 4.312 4.340 0.000 0.000 0.205 259 L C 2.116 178.982 176.870 -0.006 0.000 1.086 259 L CA 1.332 56.168 54.840 -0.006 0.000 0.778 259 L CB -0.598 41.459 42.059 -0.005 0.000 0.928 259 L HN 0.162 nan 8.230 nan 0.000 0.446 260 L N -0.520 120.700 121.223 -0.006 0.000 2.056 260 L HA -0.020 4.320 4.340 0.000 0.000 0.207 260 L C 2.494 179.360 176.870 -0.007 0.000 1.078 260 L CA 1.958 56.794 54.840 -0.006 0.000 0.749 260 L CB -0.950 41.105 42.059 -0.006 0.000 0.901 260 L HN 0.208 nan 8.230 nan 0.000 0.433 261 A N -0.438 122.377 122.820 -0.009 0.000 1.883 261 A HA -0.219 4.101 4.320 0.000 0.000 0.217 261 A C 2.308 179.886 177.584 -0.009 0.000 1.186 261 A CA 2.045 54.075 52.037 -0.010 0.000 0.624 261 A CB -1.050 17.942 19.000 -0.013 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.444 262 L N -0.566 120.652 121.223 -0.008 0.000 2.137 262 L HA -0.236 4.104 4.340 0.000 0.000 0.213 262 L C 2.750 179.617 176.870 -0.006 0.000 1.085 262 L CA 1.898 56.734 54.840 -0.007 0.000 0.760 262 L CB -0.615 41.440 42.059 -0.006 0.000 0.893 262 L HN 0.433 nan 8.230 nan 0.000 0.434 263 T N -1.420 113.131 114.554 -0.005 0.000 2.770 263 T HA -0.183 4.167 4.350 0.000 0.000 0.263 263 T C 1.751 176.448 174.700 -0.004 0.000 1.039 263 T CA 1.011 63.109 62.100 -0.004 0.000 1.142 263 T CB -0.138 68.728 68.868 -0.003 0.000 0.868 263 T HN 0.403 nan 8.240 nan 0.000 0.435 264 Q N 0.351 120.148 119.800 -0.005 0.000 2.297 264 Q HA 0.051 4.391 4.340 0.000 0.000 0.208 264 Q C 1.909 177.905 176.000 -0.005 0.000 0.981 264 Q CA 0.917 56.717 55.803 -0.005 0.000 0.876 264 Q CB -0.276 28.459 28.738 -0.006 0.000 0.921 264 Q HN 0.451 nan 8.270 nan 0.000 0.446 265 M N -0.103 119.494 119.600 -0.006 0.000 2.428 265 M HA 0.001 4.481 4.480 0.000 0.000 0.239 265 M C 0.414 176.711 176.300 -0.005 0.000 1.121 265 M CA 0.340 55.637 55.300 -0.006 0.000 1.019 265 M CB 0.591 33.187 32.600 -0.007 0.000 1.485 265 M HN -0.008 nan 8.290 nan 0.000 0.484 266 D N -0.297 120.100 120.400 -0.004 0.000 2.277 266 D HA -0.057 4.583 4.640 0.000 0.000 0.209 266 D C 1.627 177.925 176.300 -0.003 0.000 0.970 266 D CA 0.638 54.636 54.000 -0.003 0.000 0.874 266 D CB 0.311 41.110 40.800 -0.003 0.000 0.982 266 D HN 0.337 nan 8.370 nan 0.000 0.504 267 Q N 0.839 120.637 119.800 -0.003 0.000 2.197 267 Q HA -0.079 4.261 4.340 0.000 0.000 0.207 267 Q C 0.322 176.321 176.000 -0.003 0.000 0.984 267 Q CA 1.113 56.914 55.803 -0.003 0.000 0.869 267 Q CB 0.054 28.790 28.738 -0.003 0.000 0.906 267 Q HN 0.481 nan 8.270 nan 0.000 0.426 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683