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 1x92_1_A DATA FIRST_RESID 2 DATA SEQUENCE DMQHRIRQLF QASIETKQQA LEVLPPYIEQ ASLVMVNALL NEGKILSCGN DATA SEQUENCE GGSAGDAQHF SSELLNRFER ERPSLPAVAL TTDSSTITSI ANDYSYNEVF DATA SEQUENCE SKQIRALGQP GDVLLAISTS GNSANVIQAI QAAHDREMLV VALTGRDGGG DATA SEQUENCE MASLLLPEDV EIRVPSKITA RIQEVHLLAI HCLCDLIDRQ LFGS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.351 176.300 0.084 0.000 2.045 2 D CA 0.000 54.038 54.000 0.064 0.000 0.868 2 D CB 0.000 40.825 40.800 0.042 0.000 0.688 3 M N 0.599 120.229 119.600 0.050 0.000 2.175 3 M HA -0.046 4.435 4.480 0.001 0.000 0.264 3 M C 1.664 177.984 176.300 0.034 0.000 1.063 3 M CA 1.143 56.466 55.300 0.038 0.000 1.119 3 M CB -0.327 32.288 32.600 0.024 0.000 1.377 3 M HN 0.194 nan 8.290 nan 0.000 0.415 4 Q N -0.570 119.251 119.800 0.035 0.000 2.124 4 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 4 Q C 1.979 178.002 176.000 0.038 0.000 0.977 4 Q CA 1.424 57.236 55.803 0.015 0.000 0.850 4 Q CB -0.691 28.054 28.738 0.012 0.000 0.901 4 Q HN 0.667 nan 8.270 nan 0.000 0.429 5 H N 0.462 119.521 119.070 -0.018 0.000 2.395 5 H HA -0.062 4.495 4.556 0.001 0.000 0.299 5 H C 2.152 177.481 175.328 0.002 0.000 1.070 5 H CA 1.422 57.463 56.048 -0.011 0.000 1.356 5 H CB 0.441 30.200 29.762 -0.006 0.000 1.401 5 H HN -0.003 nan 8.280 nan 0.000 0.524 6 R N 1.094 121.573 120.500 -0.034 0.000 2.092 6 R HA -0.046 4.294 4.340 0.001 0.000 0.231 6 R C 2.439 178.710 176.300 -0.050 0.000 1.119 6 R CA 1.316 57.376 56.100 -0.068 0.000 0.970 6 R CB -0.784 29.521 30.300 0.009 0.000 0.864 6 R HN 0.401 nan 8.270 nan 0.000 0.440 7 I N 0.210 120.768 120.570 -0.020 0.000 2.202 7 I HA -0.241 3.930 4.170 0.001 0.000 0.242 7 I C 2.381 178.504 176.117 0.011 0.000 1.091 7 I CA 1.390 62.702 61.300 0.021 0.000 1.368 7 I CB -0.263 37.720 38.000 -0.028 0.000 1.058 7 I HN 0.161 nan 8.210 nan 0.000 0.410 8 R N 0.321 120.766 120.500 -0.092 0.000 2.081 8 R HA -0.250 4.091 4.340 0.001 0.000 0.235 8 R C 2.280 178.561 176.300 -0.032 0.000 1.131 8 R CA 1.711 57.755 56.100 -0.094 0.000 0.960 8 R CB -0.508 29.735 30.300 -0.096 0.000 0.856 8 R HN 0.494 nan 8.270 nan 0.000 0.436 9 Q N 1.122 120.842 119.800 -0.133 0.000 2.084 9 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 9 Q C 2.072 178.067 176.000 -0.007 0.000 0.978 9 Q CA 1.315 57.043 55.803 -0.124 0.000 0.844 9 Q CB -0.037 28.556 28.738 -0.241 0.000 0.898 9 Q HN 0.354 nan 8.270 nan 0.000 0.426 10 L N -0.498 120.753 121.223 0.047 0.000 2.027 10 L HA -0.133 4.208 4.340 0.001 0.000 0.206 10 L C 2.295 179.243 176.870 0.131 0.000 1.074 10 L CA 0.904 55.791 54.840 0.079 0.000 0.745 10 L CB -0.469 41.650 42.059 0.100 0.000 0.898 10 L HN 0.242 nan 8.230 nan 0.000 0.433 11 F N 0.498 120.426 119.950 -0.036 0.000 2.126 11 F HA -0.285 4.242 4.527 0.000 0.000 0.299 11 F C 2.811 178.599 175.800 -0.021 0.000 1.096 11 F CA 1.748 59.734 58.000 -0.022 0.000 1.255 11 F CB -0.481 38.509 39.000 -0.016 0.000 0.997 11 F HN 0.099 nan 8.300 nan 0.000 0.479 12 Q N 0.377 120.281 119.800 0.173 0.000 2.084 12 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 12 Q C 2.194 178.218 176.000 0.039 0.000 0.978 12 Q CA 1.909 57.763 55.803 0.085 0.000 0.844 12 Q CB -0.622 28.145 28.738 0.048 0.000 0.898 12 Q HN 0.308 nan 8.270 nan 0.000 0.426 13 A N -0.675 122.159 122.820 0.022 0.000 1.972 13 A HA -0.140 4.180 4.320 0.001 0.000 0.219 13 A C 2.268 179.842 177.584 -0.017 0.000 1.169 13 A CA 1.772 53.808 52.037 -0.002 0.000 0.635 13 A CB -0.931 18.063 19.000 -0.010 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.446 14 S N -0.497 115.184 115.700 -0.031 0.000 2.371 14 S HA -0.074 4.396 4.470 0.001 0.000 0.224 14 S C 1.899 176.473 174.600 -0.044 0.000 1.029 14 S CA 1.217 59.377 58.200 -0.067 0.000 0.978 14 S CB -0.471 62.644 63.200 -0.143 0.000 0.833 14 S HN 0.486 nan 8.310 nan 0.000 0.466 15 I N 1.231 121.791 120.570 -0.016 0.000 2.226 15 I HA -0.175 3.995 4.170 0.001 0.000 0.245 15 I C 2.571 178.691 176.117 0.005 0.000 1.100 15 I CA 1.543 62.846 61.300 0.005 0.000 1.374 15 I CB -0.328 37.695 38.000 0.038 0.000 1.057 15 I HN 0.375 nan 8.210 nan 0.000 0.413 16 E N 0.048 120.252 120.200 0.006 0.000 2.110 16 E HA -0.182 4.169 4.350 0.001 0.000 0.193 16 E C 2.108 178.707 176.600 -0.002 0.000 0.988 16 E CA 1.786 58.189 56.400 0.005 0.000 0.804 16 E CB -0.047 29.656 29.700 0.005 0.000 0.745 16 E HN 0.422 nan 8.360 nan 0.000 0.458 17 T N 0.727 115.273 114.554 -0.013 0.000 2.788 17 T HA -0.126 4.225 4.350 0.001 0.000 0.268 17 T C 1.648 176.339 174.700 -0.014 0.000 1.044 17 T CA 1.045 63.133 62.100 -0.020 0.000 1.139 17 T CB -0.054 68.792 68.868 -0.037 0.000 0.867 17 T HN 0.068 nan 8.240 nan 0.000 0.454 18 K N 0.753 121.145 120.400 -0.013 0.000 2.097 18 K HA -0.049 4.272 4.320 0.001 0.000 0.205 18 K C 2.613 179.218 176.600 0.008 0.000 1.050 18 K CA 1.067 57.352 56.287 -0.003 0.000 0.938 18 K CB -0.063 32.435 32.500 -0.003 0.000 0.718 18 K HN 0.393 nan 8.250 nan 0.000 0.442 19 Q N 0.373 120.178 119.800 0.009 0.000 2.119 19 Q HA -0.176 4.165 4.340 0.001 0.000 0.201 19 Q C 2.041 178.050 176.000 0.014 0.000 0.972 19 Q CA 1.341 57.152 55.803 0.014 0.000 0.847 19 Q CB 0.085 28.832 28.738 0.015 0.000 0.903 19 Q HN 0.344 nan 8.270 nan 0.000 0.433 20 Q N -0.132 119.674 119.800 0.010 0.000 2.119 20 Q HA -0.080 4.260 4.340 0.001 0.000 0.201 20 Q C 2.032 178.041 176.000 0.016 0.000 0.972 20 Q CA 1.197 57.006 55.803 0.011 0.000 0.847 20 Q CB -0.090 28.650 28.738 0.004 0.000 0.903 20 Q HN 0.357 nan 8.270 nan 0.000 0.433 21 A N 0.789 123.617 122.820 0.014 0.000 1.969 21 A HA -0.126 4.195 4.320 0.001 0.000 0.218 21 A C 1.985 179.590 177.584 0.034 0.000 1.169 21 A CA 0.830 52.880 52.037 0.023 0.000 0.635 21 A CB -0.433 18.577 19.000 0.018 0.000 0.810 21 A HN 0.364 nan 8.150 nan 0.000 0.445 22 L N -0.411 120.829 121.223 0.029 0.000 2.275 22 L HA -0.069 4.271 4.340 0.001 0.000 0.215 22 L C 1.716 178.606 176.870 0.034 0.000 1.119 22 L CA 1.863 56.722 54.840 0.032 0.000 0.790 22 L CB -0.419 41.656 42.059 0.027 0.000 0.919 22 L HN 0.294 nan 8.230 nan 0.000 0.443 23 E N -0.553 119.666 120.200 0.033 0.000 2.285 23 E HA -0.028 4.322 4.350 0.001 0.000 0.194 23 E C 1.946 178.575 176.600 0.048 0.000 0.997 23 E CA 1.450 57.870 56.400 0.033 0.000 0.845 23 E CB 0.075 29.791 29.700 0.027 0.000 0.782 23 E HN 0.603 nan 8.360 nan 0.000 0.491 24 V N -3.387 116.566 119.914 0.066 0.000 3.539 24 V HA 0.179 4.300 4.120 0.001 0.000 0.262 24 V C 1.976 178.183 176.094 0.188 0.000 1.381 24 V CA -0.021 62.346 62.300 0.112 0.000 1.060 24 V CB -0.277 31.604 31.823 0.097 0.000 0.842 24 V HN 0.003 nan 8.190 nan 0.000 0.445 25 L N -0.013 121.295 121.223 0.141 0.000 2.131 25 L HA 0.125 4.465 4.340 0.001 0.000 0.206 25 L C 0.001 176.965 176.870 0.158 0.000 1.087 25 L CA 1.266 56.216 54.840 0.182 0.000 0.767 25 L CB -1.776 40.343 42.059 0.099 0.000 0.917 25 L HN 0.289 nan 8.230 nan 0.000 0.441 26 P HA -0.212 nan 4.420 nan 0.000 0.222 26 P C -1.389 175.899 177.300 -0.019 0.000 1.157 26 P CA 2.060 65.177 63.100 0.029 0.000 0.905 26 P CB -0.998 30.711 31.700 0.015 0.000 0.792 27 P HA -0.139 nan 4.420 nan 0.000 0.219 27 P C 1.125 178.240 177.300 -0.308 0.000 1.150 27 P CA 1.349 64.297 63.100 -0.254 0.000 0.814 27 P CB -0.487 30.962 31.700 -0.418 0.000 0.787 28 Y N -1.135 119.157 120.300 -0.013 0.000 2.286 28 Y HA -0.010 4.540 4.550 0.001 0.000 0.293 28 Y C 2.300 178.183 175.900 -0.027 0.000 1.124 28 Y CA 0.660 58.748 58.100 -0.021 0.000 1.178 28 Y CB -1.095 37.352 38.460 -0.022 0.000 1.010 28 Y HN -0.136 nan 8.280 nan 0.000 0.536 29 I N 0.097 120.733 120.570 0.111 0.000 2.226 29 I HA -0.287 3.883 4.170 0.001 0.000 0.245 29 I C 2.497 178.624 176.117 0.016 0.000 1.100 29 I CA 1.747 63.075 61.300 0.048 0.000 1.374 29 I CB -0.276 37.748 38.000 0.039 0.000 1.057 29 I HN 0.304 nan 8.210 nan 0.000 0.413 30 E N 0.674 120.872 120.200 -0.003 0.000 2.047 30 E HA -0.307 4.044 4.350 0.001 0.000 0.191 30 E C 2.195 178.783 176.600 -0.020 0.000 0.987 30 E CA 1.202 57.592 56.400 -0.017 0.000 0.799 30 E CB 0.031 29.710 29.700 -0.034 0.000 0.752 30 E HN 0.262 nan 8.360 nan 0.000 0.449 31 Q N 0.708 120.490 119.800 -0.030 0.000 2.096 31 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 31 Q C 1.856 177.856 176.000 -0.000 0.000 0.982 31 Q CA 2.100 57.891 55.803 -0.021 0.000 0.850 31 Q CB -0.574 28.148 28.738 -0.027 0.000 0.901 31 Q HN 0.360 nan 8.270 nan 0.000 0.422 32 A N -0.237 122.590 122.820 0.011 0.000 1.902 32 A HA -0.176 4.144 4.320 0.001 0.000 0.217 32 A C 2.264 179.844 177.584 -0.006 0.000 1.181 32 A CA 2.162 54.197 52.037 -0.003 0.000 0.623 32 A CB -1.021 17.968 19.000 -0.018 0.000 0.818 32 A HN 0.589 nan 8.150 nan 0.000 0.443 33 S N 0.051 115.751 115.700 -0.001 0.000 2.382 33 S HA -0.096 4.374 4.470 0.001 0.000 0.228 33 S C 1.888 176.489 174.600 0.002 0.000 1.027 33 S CA 1.429 59.634 58.200 0.008 0.000 0.991 33 S CB -0.731 62.474 63.200 0.007 0.000 0.823 33 S HN 0.448 nan 8.310 nan 0.000 0.469 34 L N 0.918 122.137 121.223 -0.006 0.000 2.056 34 L HA -0.024 4.316 4.340 0.001 0.000 0.207 34 L C 2.764 179.629 176.870 -0.009 0.000 1.078 34 L CA 0.902 55.735 54.840 -0.012 0.000 0.749 34 L CB -0.695 41.354 42.059 -0.016 0.000 0.901 34 L HN 0.236 nan 8.230 nan 0.000 0.433 35 V N -0.242 119.669 119.914 -0.005 0.000 2.343 35 V HA -0.313 3.808 4.120 0.001 0.000 0.247 35 V C 2.463 178.558 176.094 0.002 0.000 1.051 35 V CA 1.925 64.223 62.300 -0.004 0.000 1.036 35 V CB -0.334 31.486 31.823 -0.004 0.000 0.654 35 V HN 0.392 nan 8.190 nan 0.000 0.451 36 M N -1.147 118.459 119.600 0.010 0.000 2.132 36 M HA -0.123 4.357 4.480 0.001 0.000 0.263 36 M C 2.203 178.517 176.300 0.023 0.000 1.065 36 M CA 1.411 56.730 55.300 0.032 0.000 1.122 36 M CB -0.405 32.237 32.600 0.071 0.000 1.365 36 M HN 0.208 nan 8.290 nan 0.000 0.411 37 V N 1.118 121.035 119.914 0.005 0.000 2.343 37 V HA -0.284 3.837 4.120 0.001 0.000 0.247 37 V C 2.220 178.299 176.094 -0.026 0.000 1.051 37 V CA 1.958 64.246 62.300 -0.020 0.000 1.036 37 V CB -0.947 30.853 31.823 -0.038 0.000 0.654 37 V HN 0.606 nan 8.190 nan 0.000 0.451 38 N N 0.514 119.202 118.700 -0.019 0.000 2.149 38 N HA -0.189 4.551 4.740 0.001 0.000 0.188 38 N C 1.808 177.311 175.510 -0.012 0.000 1.019 38 N CA 1.722 54.761 53.050 -0.019 0.000 0.857 38 N CB 0.028 38.506 38.487 -0.015 0.000 0.997 38 N HN 0.467 nan 8.380 nan 0.000 0.426 39 A N 1.274 124.093 122.820 -0.003 0.000 1.897 39 A HA 0.005 4.325 4.320 0.001 0.000 0.215 39 A C 2.415 180.002 177.584 0.004 0.000 1.181 39 A CA 0.624 52.663 52.037 0.004 0.000 0.620 39 A CB -0.575 18.433 19.000 0.014 0.000 0.821 39 A HN 0.310 nan 8.150 nan 0.000 0.443 40 L N -0.643 120.581 121.223 0.003 0.000 2.141 40 L HA -0.099 4.241 4.340 0.001 0.000 0.209 40 L C 2.240 179.100 176.870 -0.016 0.000 1.094 40 L CA 0.699 55.539 54.840 -0.000 0.000 0.763 40 L CB -0.393 41.665 42.059 -0.001 0.000 0.908 40 L HN 0.330 nan 8.230 nan 0.000 0.437 41 L N -0.454 120.751 121.223 -0.029 0.000 2.376 41 L HA -0.073 4.267 4.340 0.001 0.000 0.219 41 L C 0.951 177.809 176.870 -0.020 0.000 1.133 41 L CA 0.554 55.372 54.840 -0.036 0.000 0.816 41 L CB -0.198 41.832 42.059 -0.047 0.000 0.933 41 L HN 0.330 nan 8.230 nan 0.000 0.449 42 N N 0.449 119.142 118.700 -0.012 0.000 2.458 42 N HA 0.036 4.777 4.740 0.001 0.000 0.274 42 N C -0.223 175.287 175.510 -0.001 0.000 1.242 42 N CA 0.067 53.113 53.050 -0.006 0.000 0.904 42 N CB 0.696 39.180 38.487 -0.006 0.000 1.206 42 N HN 0.079 nan 8.380 nan 0.000 0.510 43 E N -1.349 118.852 120.200 0.002 0.000 3.170 43 E HA -0.159 4.191 4.350 0.001 0.000 0.284 43 E C 0.636 177.242 176.600 0.010 0.000 0.967 43 E CA 0.797 57.201 56.400 0.007 0.000 0.919 43 E CB -1.657 28.047 29.700 0.006 0.000 1.469 43 E HN 0.532 nan 8.360 nan 0.000 0.444 44 G N 0.715 109.521 108.800 0.011 0.000 2.528 44 G HA2 0.491 4.452 3.960 0.001 0.000 0.289 44 G HA3 0.491 4.452 3.960 0.001 0.000 0.289 44 G C 0.162 175.076 174.900 0.023 0.000 1.192 44 G CA -0.043 45.066 45.100 0.015 0.000 0.921 44 G HN 0.115 nan 8.290 nan 0.000 0.512 45 K N -1.462 118.955 120.400 0.028 0.000 2.433 45 K HA 0.727 5.048 4.320 0.001 0.000 0.252 45 K C -1.336 175.296 176.600 0.052 0.000 1.015 45 K CA -0.995 55.316 56.287 0.039 0.000 0.860 45 K CB 2.154 34.674 32.500 0.033 0.000 1.359 45 K HN 0.329 nan 8.250 nan 0.000 0.452 46 I N 1.864 122.485 120.570 0.084 0.000 2.433 46 I HA 0.330 4.501 4.170 0.001 0.000 0.292 46 I C -0.771 175.405 176.117 0.097 0.000 1.001 46 I CA -1.061 60.304 61.300 0.108 0.000 1.119 46 I CB 1.659 39.799 38.000 0.233 0.000 1.289 46 I HN 0.358 nan 8.210 nan 0.000 0.438 47 L N 5.401 126.641 121.223 0.028 0.000 2.317 47 L HA 0.608 4.948 4.340 0.001 0.000 0.281 47 L C -0.085 176.744 176.870 -0.068 0.000 1.024 47 L CA -0.436 54.402 54.840 -0.003 0.000 0.810 47 L CB 1.911 43.955 42.059 -0.026 0.000 1.240 47 L HN 0.660 nan 8.230 nan 0.000 0.427 48 S N 0.986 116.639 115.700 -0.078 0.000 2.542 48 S HA 0.855 5.325 4.470 0.001 0.000 0.293 48 S C -0.555 173.870 174.600 -0.292 0.000 1.089 48 S CA -0.800 57.294 58.200 -0.176 0.000 0.961 48 S CB 1.887 65.026 63.200 -0.101 0.000 1.062 48 S HN 0.838 nan 8.310 nan 0.000 0.483 49 C N -0.607 118.432 119.300 -0.435 0.000 3.241 49 C HA 1.081 5.542 4.460 0.001 0.000 0.312 49 C C 0.217 174.866 174.990 -0.569 0.000 1.350 49 C CA 0.062 58.587 59.018 -0.821 0.000 1.415 49 C CB 0.871 27.632 27.740 -1.632 0.000 1.770 49 C HN 1.731 nan 8.230 nan 0.000 0.466 50 G N 1.223 109.729 108.800 -0.490 0.000 2.328 50 G HA2 0.549 4.509 3.960 0.001 0.000 0.295 50 G HA3 0.549 4.509 3.960 0.001 0.000 0.295 50 G C -2.393 172.603 174.900 0.161 0.000 1.413 50 G CA -0.825 44.227 45.100 -0.079 0.000 0.817 50 G HN 0.977 nan 8.290 nan 0.000 0.546 51 N N -0.594 118.220 118.700 0.190 0.000 2.335 51 N HA 0.705 5.445 4.740 0.001 0.000 0.304 51 N C 0.873 176.462 175.510 0.133 0.000 1.135 51 N CA 0.628 53.812 53.050 0.224 0.000 0.817 51 N CB 1.975 40.605 38.487 0.238 0.000 1.294 51 N HN 1.600 nan 8.380 nan 0.000 0.497 52 G N 0.801 109.672 108.800 0.119 0.000 2.651 52 G HA2 -0.370 3.590 3.960 0.001 0.000 0.315 52 G HA3 -0.370 3.590 3.960 0.001 0.000 0.315 52 G C 1.133 176.072 174.900 0.065 0.000 1.258 52 G CA 0.486 45.632 45.100 0.075 0.000 1.002 52 G HN 0.837 nan 8.290 nan 0.000 0.551 53 G N -0.725 108.102 108.800 0.046 0.000 2.462 53 G HA2 0.035 3.995 3.960 0.001 0.000 0.220 53 G HA3 0.035 3.995 3.960 0.001 0.000 0.220 53 G C 2.029 176.957 174.900 0.047 0.000 1.121 53 G CA 2.071 47.193 45.100 0.038 0.000 0.758 53 G HN 1.117 nan 8.290 nan 0.000 0.559 54 S N 0.419 116.154 115.700 0.058 0.000 2.489 54 S HA 0.218 4.689 4.470 0.001 0.000 0.228 54 S C 2.602 177.224 174.600 0.037 0.000 0.995 54 S CA 0.708 58.940 58.200 0.054 0.000 0.934 54 S CB 0.025 63.263 63.200 0.063 0.000 0.771 54 S HN 0.570 nan 8.310 nan 0.000 0.522 55 A N 1.489 124.349 122.820 0.067 0.000 1.930 55 A HA 0.218 4.538 4.320 0.001 0.000 0.215 55 A C 2.263 179.888 177.584 0.068 0.000 1.176 55 A CA 1.316 53.396 52.037 0.070 0.000 0.632 55 A CB -1.176 17.898 19.000 0.124 0.000 0.819 55 A HN 0.489 nan 8.150 nan 0.000 0.445 56 G N -0.087 108.758 108.800 0.074 0.000 2.422 56 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 56 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 56 G C 1.108 176.075 174.900 0.111 0.000 1.146 56 G CA 1.187 46.341 45.100 0.090 0.000 0.769 56 G HN 0.460 nan 8.290 nan 0.000 0.547 57 D N 0.952 121.393 120.400 0.069 0.000 2.149 57 D HA 0.013 4.654 4.640 0.001 0.000 0.201 57 D C 2.829 179.189 176.300 0.099 0.000 0.972 57 D CA 1.008 55.042 54.000 0.056 0.000 0.835 57 D CB -0.308 40.484 40.800 -0.013 0.000 0.966 57 D HN 0.299 nan 8.370 nan 0.000 0.476 58 A N 1.575 124.423 122.820 0.045 0.000 1.883 58 A HA -0.252 4.068 4.320 0.001 0.000 0.217 58 A C 2.157 179.820 177.584 0.131 0.000 1.186 58 A CA 2.119 54.177 52.037 0.035 0.000 0.624 58 A CB -0.778 18.185 19.000 -0.061 0.000 0.822 58 A HN 0.402 nan 8.150 nan 0.000 0.444 59 Q N -1.726 118.143 119.800 0.116 0.000 2.311 59 Q HA -0.130 4.211 4.340 0.001 0.000 0.203 59 Q C 1.763 177.844 176.000 0.135 0.000 0.954 59 Q CA 1.429 57.299 55.803 0.111 0.000 0.885 59 Q CB -0.583 28.201 28.738 0.077 0.000 0.963 59 Q HN 0.848 nan 8.270 nan 0.000 0.471 60 H N -0.040 119.083 119.070 0.089 0.000 2.357 60 H HA -0.130 4.426 4.556 0.001 0.000 0.301 60 H C 1.563 176.958 175.328 0.113 0.000 1.082 60 H CA 1.937 58.042 56.048 0.096 0.000 1.342 60 H CB -0.111 29.702 29.762 0.086 0.000 1.389 60 H HN 0.372 nan 8.280 nan 0.000 0.511 61 F N 1.020 121.077 119.950 0.179 0.000 2.113 61 F HA -0.184 4.343 4.527 0.001 0.000 0.297 61 F C 2.694 178.521 175.800 0.045 0.000 1.103 61 F CA 1.564 59.621 58.000 0.095 0.000 1.248 61 F CB -0.645 38.364 39.000 0.015 0.000 0.999 61 F HN 0.299 nan 8.300 nan 0.000 0.475 62 S N -0.169 115.580 115.700 0.082 0.000 2.382 62 S HA -0.201 4.270 4.470 0.001 0.000 0.228 62 S C 2.179 176.710 174.600 -0.114 0.000 1.027 62 S CA 1.216 59.390 58.200 -0.043 0.000 0.991 62 S CB -1.328 61.919 63.200 0.079 0.000 0.823 62 S HN 0.549 nan 8.310 nan 0.000 0.469 63 S N 2.166 117.822 115.700 -0.074 0.000 2.383 63 S HA -0.052 4.419 4.470 0.001 0.000 0.227 63 S C 1.788 176.327 174.600 -0.101 0.000 1.026 63 S CA 0.814 58.964 58.200 -0.084 0.000 0.981 63 S CB -0.584 62.564 63.200 -0.088 0.000 0.818 63 S HN 0.570 nan 8.310 nan 0.000 0.472 64 E N 1.627 121.756 120.200 -0.118 0.000 2.110 64 E HA -0.026 4.325 4.350 0.001 0.000 0.193 64 E C 2.159 178.700 176.600 -0.098 0.000 0.988 64 E CA 0.984 57.357 56.400 -0.046 0.000 0.804 64 E CB -0.339 29.378 29.700 0.028 0.000 0.745 64 E HN 0.549 nan 8.360 nan 0.000 0.458 65 L N 0.216 121.288 121.223 -0.251 0.000 2.095 65 L HA -0.055 4.286 4.340 0.001 0.000 0.204 65 L C 2.607 179.417 176.870 -0.100 0.000 1.080 65 L CA 0.667 55.383 54.840 -0.208 0.000 0.759 65 L CB -0.481 41.372 42.059 -0.343 0.000 0.914 65 L HN 0.103 nan 8.230 nan 0.000 0.439 66 L N -0.005 121.161 121.223 -0.096 0.000 2.201 66 L HA -0.165 4.176 4.340 0.001 0.000 0.212 66 L C 2.141 178.988 176.870 -0.038 0.000 1.105 66 L CA 0.921 55.731 54.840 -0.050 0.000 0.775 66 L CB -0.307 41.728 42.059 -0.041 0.000 0.913 66 L HN 0.396 nan 8.230 nan 0.000 0.440 67 N N 0.244 118.918 118.700 -0.044 0.000 2.604 67 N HA 0.104 4.844 4.740 0.001 0.000 0.234 67 N C 0.205 175.697 175.510 -0.031 0.000 1.064 67 N CA 0.153 53.181 53.050 -0.036 0.000 1.202 67 N CB 0.582 39.047 38.487 -0.038 0.000 1.575 67 N HN 0.145 nan 8.380 nan 0.000 0.619 68 R N -2.229 118.261 120.500 -0.017 0.000 2.825 68 R HA 0.168 4.508 4.340 0.001 0.000 0.274 68 R C -0.827 175.519 176.300 0.076 0.000 1.026 68 R CA -0.668 55.438 56.100 0.010 0.000 0.867 68 R CB -0.284 29.997 30.300 -0.032 0.000 1.268 68 R HN 0.160 nan 8.270 nan 0.000 0.491 69 F N 0.915 120.834 119.950 -0.052 0.000 2.287 69 F HA 0.446 4.973 4.527 0.001 0.000 0.276 69 F C 0.884 176.659 175.800 -0.042 0.000 1.047 69 F CA 1.621 59.602 58.000 -0.031 0.000 1.194 69 F CB 0.349 39.349 39.000 0.001 0.000 1.118 69 F HN 0.751 nan 8.300 nan 0.000 0.556 70 E N -0.110 119.897 120.200 -0.322 0.000 3.555 70 E HA 0.134 4.484 4.350 0.001 0.000 0.187 70 E C 0.127 176.617 176.600 -0.184 0.000 1.267 70 E CA -0.509 55.647 56.400 -0.408 0.000 1.353 70 E CB 0.249 29.613 29.700 -0.559 0.000 2.031 70 E HN 0.117 nan 8.360 nan 0.000 0.522 71 R N 2.323 122.757 120.500 -0.110 0.000 2.694 71 R HA 0.097 4.437 4.340 0.001 0.000 0.268 71 R C -0.227 176.004 176.300 -0.115 0.000 1.061 71 R CA 0.108 56.151 56.100 -0.095 0.000 1.133 71 R CB 0.444 30.704 30.300 -0.067 0.000 1.020 71 R HN -0.007 nan 8.270 nan 0.000 0.475 72 E N 2.406 122.532 120.200 -0.124 0.000 2.290 72 E HA 0.090 4.441 4.350 0.001 0.000 0.277 72 E C -0.509 175.960 176.600 -0.217 0.000 1.035 72 E CA -0.078 56.240 56.400 -0.136 0.000 0.873 72 E CB 1.029 30.665 29.700 -0.107 0.000 1.029 72 E HN 0.589 nan 8.360 nan 0.000 0.419 73 R N 1.761 122.110 120.500 -0.252 0.000 2.747 73 R HA 0.478 4.818 4.340 0.001 0.000 0.272 73 R C -2.943 173.199 176.300 -0.264 0.000 1.032 73 R CA -1.453 54.388 56.100 -0.431 0.000 0.896 73 R CB -0.849 28.901 30.300 -0.917 0.000 1.253 73 R HN 0.180 nan 8.270 nan 0.000 0.461 74 P HA 0.199 nan 4.420 nan 0.000 0.272 74 P C -0.639 176.658 177.300 -0.005 0.000 1.223 74 P CA -0.363 62.703 63.100 -0.057 0.000 0.784 74 P CB 0.583 32.300 31.700 0.029 0.000 0.923 75 S N 0.836 116.535 115.700 -0.001 0.000 2.558 75 S HA 0.163 4.633 4.470 0.001 0.000 0.288 75 S C 0.424 175.044 174.600 0.033 0.000 1.318 75 S CA -0.170 58.033 58.200 0.004 0.000 1.056 75 S CB -0.192 63.006 63.200 -0.003 0.000 0.853 75 S HN 0.250 nan 8.310 nan 0.000 0.505 76 L N 4.143 125.379 121.223 0.022 0.000 2.342 76 L HA 0.467 4.808 4.340 0.001 0.000 0.271 76 L C -2.203 174.668 176.870 0.001 0.000 1.008 76 L CA -2.551 52.308 54.840 0.031 0.000 0.818 76 L CB 1.664 43.745 42.059 0.036 0.000 1.296 76 L HN 0.378 nan 8.230 nan 0.000 0.427 77 P HA 0.206 nan 4.420 nan 0.000 0.274 77 P C -1.152 176.163 177.300 0.025 0.000 1.291 77 P CA 0.070 63.180 63.100 0.017 0.000 0.815 77 P CB 0.883 32.598 31.700 0.024 0.000 0.897 78 A N 3.646 126.476 122.820 0.016 0.000 2.486 78 A HA 0.680 5.000 4.320 0.001 0.000 0.300 78 A C -1.226 176.388 177.584 0.050 0.000 1.048 78 A CA -0.641 51.429 52.037 0.056 0.000 0.696 78 A CB 1.844 20.850 19.000 0.010 0.000 1.278 78 A HN 0.258 nan 8.150 nan 0.000 0.405 79 V N 1.268 121.225 119.914 0.072 0.000 2.525 79 V HA 0.662 4.782 4.120 0.001 0.000 0.299 79 V C 0.394 176.519 176.094 0.052 0.000 1.034 79 V CA -0.370 61.960 62.300 0.050 0.000 0.863 79 V CB 1.540 33.385 31.823 0.036 0.000 0.999 79 V HN 1.415 nan 8.190 nan 0.000 0.423 80 A N 4.929 127.779 122.820 0.049 0.000 2.366 80 A HA 0.677 4.997 4.320 0.001 0.000 0.272 80 A C 0.542 178.136 177.584 0.016 0.000 1.135 80 A CA -0.289 51.766 52.037 0.030 0.000 0.804 80 A CB 0.316 19.345 19.000 0.048 0.000 1.064 80 A HN 0.924 nan 8.150 nan 0.000 0.499 81 L N 2.328 123.530 121.223 -0.035 0.000 2.611 81 L HA 0.047 4.388 4.340 0.001 0.000 0.229 81 L C 1.726 178.703 176.870 0.177 0.000 1.137 81 L CA 0.889 55.756 54.840 0.046 0.000 0.901 81 L CB -0.377 41.689 42.059 0.013 0.000 1.098 81 L HN 0.925 nan 8.230 nan 0.000 0.456 82 T N -5.993 108.632 114.554 0.119 0.000 3.040 82 T HA -0.025 4.325 4.350 0.001 0.000 0.250 82 T C 1.655 176.454 174.700 0.166 0.000 1.058 82 T CA 0.655 62.892 62.100 0.228 0.000 0.988 82 T CB -0.025 68.927 68.868 0.140 0.000 0.993 82 T HN 0.315 nan 8.240 nan 0.000 0.519 83 T N -1.498 113.125 114.554 0.114 0.000 3.037 83 T HA 0.101 4.451 4.350 0.001 0.000 0.252 83 T C 0.628 175.375 174.700 0.078 0.000 1.073 83 T CA 0.010 62.163 62.100 0.089 0.000 1.091 83 T CB -0.283 68.624 68.868 0.065 0.000 0.935 83 T HN 0.228 nan 8.240 nan 0.000 0.488 84 D N 2.732 123.179 120.400 0.079 0.000 2.402 84 D HA 0.188 4.828 4.640 0.001 0.000 0.235 84 D C 1.546 177.886 176.300 0.067 0.000 1.226 84 D CA 0.195 54.233 54.000 0.064 0.000 0.918 84 D CB 1.116 41.952 40.800 0.059 0.000 1.043 84 D HN 0.376 nan 8.370 nan 0.000 0.506 85 S N 2.002 117.737 115.700 0.059 0.000 2.399 85 S HA -0.165 4.306 4.470 0.001 0.000 0.231 85 S C 1.816 176.445 174.600 0.048 0.000 1.022 85 S CA 0.924 59.158 58.200 0.057 0.000 0.983 85 S CB -0.058 63.170 63.200 0.047 0.000 0.803 85 S HN 0.303 nan 8.310 nan 0.000 0.480 86 S N 1.420 117.145 115.700 0.041 0.000 2.368 86 S HA -0.049 4.421 4.470 0.001 0.000 0.224 86 S C 2.070 176.694 174.600 0.039 0.000 1.029 86 S CA 1.576 59.797 58.200 0.035 0.000 0.988 86 S CB -0.856 62.361 63.200 0.030 0.000 0.838 86 S HN 0.719 nan 8.310 nan 0.000 0.462 87 T N 2.527 117.108 114.554 0.046 0.000 2.737 87 T HA 0.061 4.412 4.350 0.001 0.000 0.265 87 T C 1.758 176.486 174.700 0.046 0.000 1.038 87 T CA 0.998 63.127 62.100 0.048 0.000 1.144 87 T CB -0.350 68.550 68.868 0.054 0.000 0.866 87 T HN 0.266 nan 8.240 nan 0.000 0.434 88 I N 1.639 122.240 120.570 0.052 0.000 2.179 88 I HA -0.203 3.967 4.170 0.001 0.000 0.242 88 I C 2.978 179.127 176.117 0.053 0.000 1.088 88 I CA 1.672 62.997 61.300 0.043 0.000 1.357 88 I CB -0.659 37.387 38.000 0.077 0.000 1.051 88 I HN 0.419 nan 8.210 nan 0.000 0.409 89 T N -1.590 112.998 114.554 0.057 0.000 2.788 89 T HA -0.163 4.188 4.350 0.001 0.000 0.268 89 T C 2.000 176.722 174.700 0.036 0.000 1.044 89 T CA 1.453 63.583 62.100 0.050 0.000 1.139 89 T CB -0.744 68.145 68.868 0.036 0.000 0.867 89 T HN 0.459 nan 8.240 nan 0.000 0.454 90 S N 1.814 117.533 115.700 0.033 0.000 2.383 90 S HA 0.026 4.496 4.470 0.001 0.000 0.227 90 S C 2.114 176.736 174.600 0.037 0.000 1.026 90 S CA 0.814 59.027 58.200 0.021 0.000 0.981 90 S CB -0.897 62.318 63.200 0.025 0.000 0.818 90 S HN 0.561 nan 8.310 nan 0.000 0.472 91 I N 2.329 122.944 120.570 0.075 0.000 2.252 91 I HA -0.116 4.054 4.170 0.001 0.000 0.245 91 I C 3.066 179.262 176.117 0.132 0.000 1.102 91 I CA 1.181 62.573 61.300 0.153 0.000 1.385 91 I CB -0.608 37.439 38.000 0.079 0.000 1.064 91 I HN 0.426 nan 8.210 nan 0.000 0.414 92 A N 0.599 123.463 122.820 0.073 0.000 1.930 92 A HA -0.231 4.090 4.320 0.001 0.000 0.217 92 A C 2.051 179.670 177.584 0.058 0.000 1.175 92 A CA 2.137 54.233 52.037 0.098 0.000 0.627 92 A CB -0.727 18.390 19.000 0.196 0.000 0.815 92 A HN 0.445 nan 8.150 nan 0.000 0.443 93 N N 0.165 118.874 118.700 0.016 0.000 2.135 93 N HA -0.119 4.621 4.740 0.001 0.000 0.186 93 N C 1.099 176.546 175.510 -0.104 0.000 1.027 93 N CA 1.739 54.772 53.050 -0.030 0.000 0.849 93 N CB -0.232 38.236 38.487 -0.032 0.000 1.002 93 N HN 0.356 nan 8.380 nan 0.000 0.425 94 D N -1.489 118.791 120.400 -0.201 0.000 2.149 94 D HA -0.057 4.584 4.640 0.001 0.000 0.201 94 D C 0.834 176.730 176.300 -0.673 0.000 0.972 94 D CA 1.252 54.947 54.000 -0.507 0.000 0.835 94 D CB 0.066 40.376 40.800 -0.817 0.000 0.966 94 D HN 0.448 nan 8.370 nan 0.000 0.476 95 Y N -0.637 119.659 120.300 -0.008 0.000 3.154 95 Y HA 0.262 4.812 4.550 0.001 0.000 0.179 95 Y C 0.867 176.763 175.900 -0.007 0.000 0.900 95 Y CA -0.159 57.934 58.100 -0.012 0.000 1.743 95 Y CB 0.141 38.587 38.460 -0.023 0.000 1.362 95 Y HN -0.154 nan 8.280 nan 0.000 0.414 96 S N -2.124 113.691 115.700 0.190 0.000 2.567 96 S HA 0.151 4.622 4.470 0.001 0.000 0.270 96 S C -0.485 174.157 174.600 0.070 0.000 1.152 96 S CA -0.700 57.563 58.200 0.105 0.000 0.835 96 S CB 0.421 63.669 63.200 0.080 0.000 1.115 96 S HN 0.361 nan 8.310 nan 0.000 0.459 97 Y N 2.738 123.020 120.300 -0.030 0.000 2.403 97 Y HA -0.009 4.541 4.550 0.001 0.000 0.291 97 Y C 1.640 177.467 175.900 -0.121 0.000 1.143 97 Y CA 2.178 60.230 58.100 -0.080 0.000 1.257 97 Y CB -0.458 37.958 38.460 -0.073 0.000 0.984 97 Y HN 0.754 nan 8.280 nan 0.000 0.550 98 N N 0.558 119.168 118.700 -0.150 0.000 2.364 98 N HA -0.144 4.596 4.740 0.001 0.000 0.183 98 N C 1.091 176.451 175.510 -0.251 0.000 1.022 98 N CA 1.525 54.460 53.050 -0.192 0.000 0.883 98 N CB -0.208 38.240 38.487 -0.065 0.000 0.965 98 N HN 0.584 nan 8.380 nan 0.000 0.438 99 E N -0.077 119.986 120.200 -0.229 0.000 2.474 99 E HA 0.015 4.365 4.350 0.001 0.000 0.195 99 E C 1.632 178.079 176.600 -0.256 0.000 1.039 99 E CA -0.114 56.167 56.400 -0.198 0.000 0.881 99 E CB 0.424 30.042 29.700 -0.136 0.000 0.970 99 E HN 0.225 nan 8.360 nan 0.000 0.486 100 V N -1.506 118.134 119.914 -0.457 0.000 2.469 100 V HA -0.251 3.869 4.120 0.001 0.000 0.251 100 V C 1.769 177.649 176.094 -0.356 0.000 1.064 100 V CA 1.575 63.587 62.300 -0.480 0.000 1.066 100 V CB -0.811 30.553 31.823 -0.764 0.000 0.667 100 V HN 0.180 nan 8.190 nan 0.000 0.461 101 F N 1.645 121.507 119.950 -0.148 0.000 2.383 101 F HA 0.047 4.574 4.527 0.001 0.000 0.287 101 F C 2.916 178.663 175.800 -0.089 0.000 1.069 101 F CA 0.724 58.663 58.000 -0.102 0.000 1.402 101 F CB -0.430 38.508 39.000 -0.104 0.000 1.116 101 F HN 0.234 nan 8.300 nan 0.000 0.549 102 S N 0.755 116.491 115.700 0.059 0.000 2.370 102 S HA -0.285 4.185 4.470 0.001 0.000 0.226 102 S C 1.861 176.449 174.600 -0.020 0.000 1.033 102 S CA 1.517 59.719 58.200 0.004 0.000 1.011 102 S CB -0.629 62.547 63.200 -0.040 0.000 0.852 102 S HN 0.329 nan 8.310 nan 0.000 0.457 103 K N 1.121 121.492 120.400 -0.049 0.000 2.147 103 K HA -0.076 4.245 4.320 0.001 0.000 0.205 103 K C 2.487 179.078 176.600 -0.014 0.000 1.049 103 K CA 1.387 57.639 56.287 -0.058 0.000 0.936 103 K CB -0.167 32.279 32.500 -0.091 0.000 0.722 103 K HN 0.568 nan 8.250 nan 0.000 0.446 104 Q N -0.038 119.775 119.800 0.022 0.000 2.172 104 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 104 Q C 2.036 178.052 176.000 0.028 0.000 0.964 104 Q CA 1.110 56.935 55.803 0.037 0.000 0.855 104 Q CB 0.040 28.822 28.738 0.073 0.000 0.918 104 Q HN 0.345 nan 8.270 nan 0.000 0.444 105 I N 0.496 121.082 120.570 0.027 0.000 2.252 105 I HA -0.264 3.907 4.170 0.001 0.000 0.245 105 I C 2.354 178.472 176.117 0.002 0.000 1.102 105 I CA 1.104 62.410 61.300 0.011 0.000 1.385 105 I CB -0.179 37.824 38.000 0.004 0.000 1.064 105 I HN 0.112 nan 8.210 nan 0.000 0.414 106 R N 0.530 121.027 120.500 -0.005 0.000 2.127 106 R HA -0.162 4.179 4.340 0.001 0.000 0.238 106 R C 2.317 178.613 176.300 -0.005 0.000 1.134 106 R CA 1.544 57.637 56.100 -0.010 0.000 0.975 106 R CB -0.332 29.953 30.300 -0.025 0.000 0.865 106 R HN 0.409 nan 8.270 nan 0.000 0.447 107 A N 0.409 123.228 122.820 -0.002 0.000 1.878 107 A HA 0.013 4.333 4.320 0.001 0.000 0.213 107 A C 2.022 179.611 177.584 0.007 0.000 1.192 107 A CA 0.628 52.666 52.037 0.003 0.000 0.619 107 A CB -0.150 18.854 19.000 0.006 0.000 0.837 107 A HN 0.144 nan 8.150 nan 0.000 0.446 108 L N -0.177 121.053 121.223 0.011 0.000 2.270 108 L HA 0.117 4.458 4.340 0.001 0.000 0.210 108 L C 1.655 178.531 176.870 0.011 0.000 1.104 108 L CA 0.143 54.991 54.840 0.013 0.000 0.804 108 L CB -0.449 41.621 42.059 0.017 0.000 0.937 108 L HN 0.417 nan 8.230 nan 0.000 0.450 109 G N 0.561 109.366 108.800 0.008 0.000 2.343 109 G HA2 0.264 4.224 3.960 0.001 0.000 0.254 109 G HA3 0.264 4.224 3.960 0.001 0.000 0.254 109 G C -0.376 174.529 174.900 0.009 0.000 1.277 109 G CA -0.234 44.871 45.100 0.008 0.000 0.909 109 G HN 0.009 nan 8.290 nan 0.000 0.502 110 Q N 1.849 121.655 119.800 0.010 0.000 2.348 110 Q HA 0.371 4.711 4.340 0.001 0.000 0.271 110 Q C -2.406 173.600 176.000 0.010 0.000 1.067 110 Q CA -1.938 53.871 55.803 0.010 0.000 0.839 110 Q CB 2.680 31.424 28.738 0.009 0.000 1.354 110 Q HN 0.356 nan 8.270 nan 0.000 0.447 111 P HA -0.018 nan 4.420 nan 0.000 0.265 111 P C 0.599 177.904 177.300 0.008 0.000 1.193 111 P CA 1.026 64.131 63.100 0.009 0.000 0.765 111 P CB 0.429 32.132 31.700 0.005 0.000 0.823 112 G N 1.796 110.601 108.800 0.009 0.000 2.225 112 G HA2 -0.192 3.769 3.960 0.001 0.000 0.254 112 G HA3 -0.192 3.769 3.960 0.001 0.000 0.254 112 G C 0.138 175.044 174.900 0.010 0.000 0.988 112 G CA -0.019 45.085 45.100 0.007 0.000 0.625 112 G HN 0.508 nan 8.290 nan 0.000 0.527 113 D N -0.291 120.117 120.400 0.012 0.000 2.384 113 D HA 0.546 5.187 4.640 0.001 0.000 0.244 113 D C 0.557 176.864 176.300 0.011 0.000 1.251 113 D CA 0.192 54.200 54.000 0.014 0.000 0.961 113 D CB 1.502 42.310 40.800 0.014 0.000 1.116 113 D HN 0.225 nan 8.370 nan 0.000 0.484 114 V N 1.073 120.992 119.914 0.008 0.000 2.735 114 V HA 0.310 4.430 4.120 0.001 0.000 0.310 114 V C -0.537 175.538 176.094 -0.031 0.000 1.061 114 V CA -0.916 61.380 62.300 -0.007 0.000 0.913 114 V CB 2.038 33.857 31.823 -0.007 0.000 1.005 114 V HN 0.277 nan 8.190 nan 0.000 0.428 115 L N 5.178 126.366 121.223 -0.058 0.000 2.287 115 L HA 0.661 5.001 4.340 0.001 0.000 0.287 115 L C -0.845 175.931 176.870 -0.156 0.000 1.022 115 L CA -0.321 54.460 54.840 -0.099 0.000 0.814 115 L CB 1.353 43.352 42.059 -0.100 0.000 1.217 115 L HN 0.634 nan 8.230 nan 0.000 0.420 116 L N 6.030 127.119 121.223 -0.223 0.000 2.259 116 L HA 0.761 5.102 4.340 0.001 0.000 0.288 116 L C -0.350 176.348 176.870 -0.286 0.000 1.051 116 L CA -0.133 54.513 54.840 -0.323 0.000 0.824 116 L CB 0.668 42.395 42.059 -0.553 0.000 1.206 116 L HN 0.776 nan 8.230 nan 0.000 0.429 117 A N 7.046 129.721 122.820 -0.243 0.000 2.258 117 A HA 0.722 5.042 4.320 0.001 0.000 0.316 117 A C -0.568 176.892 177.584 -0.207 0.000 1.279 117 A CA -0.431 51.477 52.037 -0.214 0.000 0.876 117 A CB 0.109 19.012 19.000 -0.163 0.000 1.170 117 A HN 0.688 nan 8.150 nan 0.000 0.520 118 I N 2.172 122.623 120.570 -0.198 0.000 2.362 118 I HA 0.544 4.715 4.170 0.001 0.000 0.289 118 I C 0.181 176.271 176.117 -0.044 0.000 0.994 118 I CA -0.293 60.906 61.300 -0.169 0.000 1.158 118 I CB 1.919 39.809 38.000 -0.184 0.000 1.315 118 I HN 0.544 nan 8.210 nan 0.000 0.451 119 S N 2.872 118.591 115.700 0.031 0.000 2.626 119 S HA 0.180 4.650 4.470 0.001 0.000 0.275 119 S C 0.629 175.309 174.600 0.132 0.000 1.175 119 S CA -0.269 57.978 58.200 0.078 0.000 0.982 119 S CB 1.287 64.512 63.200 0.042 0.000 1.093 119 S HN 0.827 nan 8.310 nan 0.000 0.472 120 T N 1.325 115.937 114.554 0.095 0.000 2.962 120 T HA -0.055 4.295 4.350 0.001 0.000 0.270 120 T C 1.702 176.406 174.700 0.006 0.000 1.088 120 T CA 1.659 63.770 62.100 0.019 0.000 1.127 120 T CB -0.408 68.417 68.868 -0.071 0.000 0.883 120 T HN 0.782 nan 8.240 nan 0.000 0.493 121 S N 0.084 115.796 115.700 0.018 0.000 2.492 121 S HA 0.451 4.921 4.470 0.001 0.000 0.218 121 S C 2.064 176.670 174.600 0.010 0.000 1.016 121 S CA 0.548 58.752 58.200 0.008 0.000 0.916 121 S CB -0.491 62.715 63.200 0.011 0.000 0.791 121 S HN 1.241 nan 8.310 nan 0.000 0.513 122 G N 1.512 110.323 108.800 0.018 0.000 2.184 122 G HA2 -0.283 3.678 3.960 0.001 0.000 0.264 122 G HA3 -0.283 3.678 3.960 0.001 0.000 0.264 122 G C 0.434 175.339 174.900 0.008 0.000 0.975 122 G CA 0.386 45.490 45.100 0.007 0.000 0.642 122 G HN 0.566 nan 8.290 nan 0.000 0.536 123 N N 0.099 118.809 118.700 0.017 0.000 2.200 123 N HA 0.296 5.036 4.740 0.001 0.000 0.224 123 N C 0.335 175.864 175.510 0.032 0.000 1.179 123 N CA 0.344 53.405 53.050 0.018 0.000 0.877 123 N CB 0.577 39.072 38.487 0.014 0.000 1.072 123 N HN 0.223 nan 8.380 nan 0.000 0.519 124 S N 0.403 116.132 115.700 0.047 0.000 2.481 124 S HA 0.275 4.745 4.470 0.001 0.000 0.276 124 S C 1.421 176.056 174.600 0.058 0.000 1.247 124 S CA -0.131 58.113 58.200 0.072 0.000 1.053 124 S CB 1.304 64.571 63.200 0.111 0.000 0.925 124 S HN 0.409 nan 8.310 nan 0.000 0.491 125 A N 4.463 127.314 122.820 0.051 0.000 1.892 125 A HA -0.243 4.078 4.320 0.001 0.000 0.218 125 A C 2.036 179.617 177.584 -0.006 0.000 1.188 125 A CA 2.173 54.222 52.037 0.021 0.000 0.631 125 A CB -0.822 18.192 19.000 0.023 0.000 0.822 125 A HN 0.878 nan 8.150 nan 0.000 0.447 126 N N 0.214 118.893 118.700 -0.034 0.000 2.309 126 N HA -0.088 4.653 4.740 0.001 0.000 0.182 126 N C 1.146 176.720 175.510 0.107 0.000 1.018 126 N CA 1.891 54.877 53.050 -0.106 0.000 0.876 126 N CB -0.925 37.270 38.487 -0.488 0.000 0.972 126 N HN 0.281 nan 8.380 nan 0.000 0.434 127 V N 0.598 120.602 119.914 0.150 0.000 2.788 127 V HA 0.060 4.181 4.120 0.001 0.000 0.251 127 V C 2.323 178.432 176.094 0.026 0.000 1.068 127 V CA 0.575 62.952 62.300 0.127 0.000 1.090 127 V CB -0.435 31.437 31.823 0.082 0.000 0.710 127 V HN 0.197 nan 8.190 nan 0.000 0.467 128 I N -0.035 120.542 120.570 0.012 0.000 2.179 128 I HA -0.283 3.887 4.170 0.001 0.000 0.242 128 I C 2.687 178.784 176.117 -0.034 0.000 1.088 128 I CA 1.648 62.937 61.300 -0.019 0.000 1.357 128 I CB -0.251 37.744 38.000 -0.009 0.000 1.051 128 I HN 0.348 nan 8.210 nan 0.000 0.409 129 Q N 0.276 120.063 119.800 -0.022 0.000 2.224 129 Q HA -0.138 4.202 4.340 0.001 0.000 0.203 129 Q C 2.410 178.390 176.000 -0.033 0.000 0.970 129 Q CA 1.371 57.154 55.803 -0.035 0.000 0.865 129 Q CB -0.180 28.531 28.738 -0.045 0.000 0.922 129 Q HN 0.570 nan 8.270 nan 0.000 0.445 130 A N 1.122 123.944 122.820 0.002 0.000 1.902 130 A HA -0.163 4.157 4.320 0.001 0.000 0.217 130 A C 2.009 179.540 177.584 -0.089 0.000 1.181 130 A CA 1.025 53.064 52.037 0.003 0.000 0.623 130 A CB -0.540 18.491 19.000 0.053 0.000 0.818 130 A HN 0.284 nan 8.150 nan 0.000 0.443 131 I N -0.547 119.940 120.570 -0.138 0.000 2.286 131 I HA -0.297 3.874 4.170 0.001 0.000 0.248 131 I C 2.797 178.674 176.117 -0.401 0.000 1.115 131 I CA 1.764 62.890 61.300 -0.290 0.000 1.392 131 I CB -0.300 37.536 38.000 -0.274 0.000 1.065 131 I HN 0.583 nan 8.210 nan 0.000 0.418 132 Q N 1.336 121.012 119.800 -0.207 0.000 2.046 132 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 132 Q C 2.327 178.289 176.000 -0.063 0.000 0.975 132 Q CA 1.976 57.712 55.803 -0.111 0.000 0.836 132 Q CB -0.140 28.573 28.738 -0.042 0.000 0.896 132 Q HN 0.495 nan 8.270 nan 0.000 0.428 133 A N 0.793 123.575 122.820 -0.063 0.000 1.933 133 A HA -0.091 4.229 4.320 0.001 0.000 0.218 133 A C 2.291 179.862 177.584 -0.023 0.000 1.175 133 A CA 1.634 53.651 52.037 -0.032 0.000 0.628 133 A CB -0.961 18.021 19.000 -0.029 0.000 0.814 133 A HN 0.589 nan 8.150 nan 0.000 0.444 134 A N -0.864 121.917 122.820 -0.065 0.000 1.930 134 A HA -0.169 4.151 4.320 0.001 0.000 0.217 134 A C 1.901 179.531 177.584 0.077 0.000 1.175 134 A CA 1.575 53.597 52.037 -0.025 0.000 0.627 134 A CB -0.966 17.992 19.000 -0.070 0.000 0.815 134 A HN 0.770 nan 8.150 nan 0.000 0.443 135 H N -0.837 118.222 119.070 -0.017 0.000 2.387 135 H HA -0.109 4.448 4.556 0.001 0.000 0.299 135 H C 1.399 176.719 175.328 -0.014 0.000 1.090 135 H CA 0.854 56.893 56.048 -0.015 0.000 1.332 135 H CB 0.086 29.839 29.762 -0.015 0.000 1.386 135 H HN 0.461 nan 8.280 nan 0.000 0.516 136 D N 0.436 120.904 120.400 0.113 0.000 2.218 136 D HA -0.091 4.550 4.640 0.001 0.000 0.204 136 D C 1.416 177.738 176.300 0.036 0.000 0.976 136 D CA 0.729 54.761 54.000 0.053 0.000 0.853 136 D CB 0.169 40.984 40.800 0.026 0.000 0.939 136 D HN 0.249 nan 8.370 nan 0.000 0.481 137 R N 0.918 121.441 120.500 0.039 0.000 2.388 137 R HA 0.102 4.442 4.340 0.001 0.000 0.247 137 R C -0.015 176.302 176.300 0.029 0.000 0.931 137 R CA -0.170 55.945 56.100 0.025 0.000 1.082 137 R CB -0.416 29.894 30.300 0.017 0.000 1.135 137 R HN 0.251 nan 8.270 nan 0.000 0.525 138 E N 0.533 120.757 120.200 0.040 0.000 2.320 138 E HA -0.214 4.136 4.350 0.001 0.000 0.234 138 E C -0.584 176.038 176.600 0.036 0.000 1.183 138 E CA 0.520 56.937 56.400 0.029 0.000 0.713 138 E CB -1.350 28.355 29.700 0.010 0.000 1.226 138 E HN 0.309 nan 8.360 nan 0.000 0.382 139 M N 0.246 119.886 119.600 0.066 0.000 2.598 139 M HA 0.460 4.940 4.480 0.001 0.000 0.317 139 M C -0.121 176.232 176.300 0.088 0.000 1.201 139 M CA -1.090 54.243 55.300 0.055 0.000 0.971 139 M CB 0.990 33.612 32.600 0.036 0.000 1.657 139 M HN -0.034 nan 8.290 nan 0.000 0.470 140 L N 1.208 122.462 121.223 0.051 0.000 2.375 140 L HA 0.647 4.987 4.340 0.001 0.000 0.268 140 L C -0.669 176.224 176.870 0.038 0.000 1.058 140 L CA -0.537 54.335 54.840 0.054 0.000 0.803 140 L CB 1.889 43.961 42.059 0.021 0.000 1.212 140 L HN 0.397 nan 8.230 nan 0.000 0.451 141 V N 2.325 122.265 119.914 0.043 0.000 2.588 141 V HA 0.492 4.613 4.120 0.001 0.000 0.304 141 V C -0.606 175.465 176.094 -0.040 0.000 1.042 141 V CA -0.810 61.481 62.300 -0.015 0.000 0.877 141 V CB 2.097 33.907 31.823 -0.023 0.000 0.996 141 V HN 0.378 nan 8.190 nan 0.000 0.425 142 V N 4.086 123.945 119.914 -0.092 0.000 2.347 142 V HA 0.741 4.861 4.120 0.001 0.000 0.280 142 V C 0.390 176.392 176.094 -0.152 0.000 1.021 142 V CA -0.370 61.864 62.300 -0.111 0.000 0.847 142 V CB 1.555 33.290 31.823 -0.147 0.000 0.990 142 V HN 0.992 nan 8.190 nan 0.000 0.444 143 A N 6.600 129.342 122.820 -0.130 0.000 2.271 143 A HA 0.798 5.118 4.320 0.001 0.000 0.317 143 A C -0.704 176.772 177.584 -0.180 0.000 1.245 143 A CA -0.479 51.469 52.037 -0.149 0.000 0.857 143 A CB 0.555 19.493 19.000 -0.105 0.000 1.175 143 A HN 0.809 nan 8.150 nan 0.000 0.512 144 L N 3.500 124.564 121.223 -0.265 0.000 2.257 144 L HA 0.536 4.876 4.340 0.001 0.000 0.290 144 L C 0.656 177.395 176.870 -0.218 0.000 1.044 144 L CA -0.126 54.462 54.840 -0.421 0.000 0.810 144 L CB 1.448 42.983 42.059 -0.873 0.000 1.193 144 L HN 0.996 nan 8.230 nan 0.000 0.425 145 T N -0.107 114.468 114.554 0.035 0.000 2.669 145 T HA 0.911 5.262 4.350 0.001 0.000 0.283 145 T C -0.223 174.582 174.700 0.174 0.000 1.019 145 T CA -0.437 61.740 62.100 0.130 0.000 1.039 145 T CB 2.243 71.116 68.868 0.009 0.000 1.374 145 T HN 0.603 nan 8.240 nan 0.000 0.523 146 G N -1.450 107.379 108.800 0.050 0.000 2.682 146 G HA2 0.644 4.604 3.960 0.001 0.000 0.303 146 G HA3 0.644 4.604 3.960 0.001 0.000 0.303 146 G C -0.615 174.273 174.900 -0.021 0.000 1.341 146 G CA -0.474 44.620 45.100 -0.011 0.000 0.784 146 G HN 0.951 nan 8.290 nan 0.000 0.497 147 R N -1.288 119.193 120.500 -0.031 0.000 3.853 147 R HA -0.250 4.091 4.340 0.001 0.000 0.440 147 R C 0.963 177.248 176.300 -0.025 0.000 0.241 147 R CA 2.092 58.176 56.100 -0.026 0.000 1.395 147 R CB -1.127 29.161 30.300 -0.021 0.000 0.984 147 R HN 0.735 nan 8.270 nan 0.000 0.570 148 D N 0.705 121.093 120.400 -0.021 0.000 2.368 148 D HA 0.177 4.817 4.640 0.001 0.000 0.218 148 D C 1.117 177.402 176.300 -0.026 0.000 1.112 148 D CA 0.807 54.793 54.000 -0.023 0.000 0.834 148 D CB 0.672 41.462 40.800 -0.017 0.000 0.953 148 D HN 0.901 nan 8.370 nan 0.000 0.505 149 G N -0.162 108.623 108.800 -0.025 0.000 2.253 149 G HA2 -0.199 3.761 3.960 0.001 0.000 0.251 149 G HA3 -0.199 3.761 3.960 0.001 0.000 0.251 149 G C 1.112 176.001 174.900 -0.018 0.000 0.998 149 G CA 0.554 45.638 45.100 -0.028 0.000 0.621 149 G HN 1.188 nan 8.290 nan 0.000 0.524 150 G N -0.358 108.434 108.800 -0.013 0.000 2.602 150 G HA2 0.089 4.049 3.960 0.001 0.000 0.306 150 G HA3 0.089 4.049 3.960 0.001 0.000 0.306 150 G C 1.730 176.625 174.900 -0.007 0.000 1.301 150 G CA 1.925 47.021 45.100 -0.007 0.000 0.974 150 G HN 1.875 nan 8.290 nan 0.000 0.547 151 G N -1.143 107.654 108.800 -0.004 0.000 2.430 151 G HA2 0.130 4.091 3.960 0.001 0.000 0.216 151 G HA3 0.130 4.091 3.960 0.001 0.000 0.216 151 G C 1.977 176.872 174.900 -0.009 0.000 1.146 151 G CA 1.571 46.669 45.100 -0.004 0.000 0.793 151 G HN 0.608 nan 8.290 nan 0.000 0.537 152 M N 1.056 120.648 119.600 -0.014 0.000 2.080 152 M HA -0.060 4.421 4.480 0.001 0.000 0.260 152 M C 3.023 179.310 176.300 -0.023 0.000 1.068 152 M CA 1.592 56.876 55.300 -0.026 0.000 1.109 152 M CB -0.264 32.316 32.600 -0.033 0.000 1.342 152 M HN 0.292 nan 8.290 nan 0.000 0.405 153 A N 0.024 122.830 122.820 -0.022 0.000 1.933 153 A HA -0.147 4.173 4.320 0.001 0.000 0.218 153 A C 2.237 179.818 177.584 -0.005 0.000 1.175 153 A CA 2.110 54.135 52.037 -0.021 0.000 0.628 153 A CB -0.808 18.173 19.000 -0.032 0.000 0.814 153 A HN 0.542 nan 8.150 nan 0.000 0.444 154 S N 0.264 115.963 115.700 -0.001 0.000 2.423 154 S HA -0.011 4.460 4.470 0.001 0.000 0.231 154 S C 1.616 176.230 174.600 0.024 0.000 1.014 154 S CA 1.172 59.377 58.200 0.008 0.000 0.965 154 S CB -0.374 62.830 63.200 0.006 0.000 0.785 154 S HN 0.505 nan 8.310 nan 0.000 0.495 155 L N 1.025 122.264 121.223 0.026 0.000 2.395 155 L HA 0.163 4.503 4.340 0.001 0.000 0.218 155 L C 0.539 177.498 176.870 0.149 0.000 1.130 155 L CA 0.276 55.155 54.840 0.064 0.000 0.826 155 L CB -0.615 41.453 42.059 0.015 0.000 0.941 155 L HN 0.266 nan 8.230 nan 0.000 0.451 156 L N 1.315 122.596 121.223 0.096 0.000 2.525 156 L HA 0.023 4.363 4.340 0.001 0.000 0.278 156 L C 0.133 177.067 176.870 0.106 0.000 1.218 156 L CA 0.220 55.140 54.840 0.133 0.000 0.878 156 L CB 0.279 42.369 42.059 0.051 0.000 1.127 156 L HN 0.085 nan 8.230 nan 0.000 0.492 157 L N 4.666 125.939 121.223 0.083 0.000 2.387 157 L HA 0.322 4.662 4.340 0.001 0.000 0.266 157 L C -1.017 175.841 176.870 -0.020 0.000 1.059 157 L CA -1.670 53.141 54.840 -0.048 0.000 0.801 157 L CB 1.100 43.002 42.059 -0.262 0.000 1.223 157 L HN 0.446 nan 8.230 nan 0.000 0.456 158 P HA -0.217 nan 4.420 nan 0.000 0.217 158 P C 0.716 178.013 177.300 -0.004 0.000 1.151 158 P CA 1.490 64.583 63.100 -0.012 0.000 0.849 158 P CB 0.247 31.936 31.700 -0.019 0.000 0.787 159 E N -0.315 119.874 120.200 -0.017 0.000 2.427 159 E HA -0.010 4.340 4.350 0.001 0.000 0.196 159 E C 0.355 176.963 176.600 0.013 0.000 1.028 159 E CA 0.461 56.858 56.400 -0.006 0.000 0.864 159 E CB -0.231 29.458 29.700 -0.019 0.000 0.813 159 E HN 0.420 nan 8.360 nan 0.000 0.514 160 D N 0.365 120.781 120.400 0.028 0.000 2.377 160 D HA 0.178 4.819 4.640 0.001 0.000 0.245 160 D C 0.004 176.329 176.300 0.042 0.000 1.196 160 D CA -0.120 53.907 54.000 0.046 0.000 0.962 160 D CB 1.619 42.471 40.800 0.086 0.000 1.127 160 D HN -0.277 nan 8.370 nan 0.000 0.471 161 V N 0.464 120.397 119.914 0.031 0.000 2.709 161 V HA 0.273 4.393 4.120 0.001 0.000 0.308 161 V C -0.138 175.958 176.094 0.002 0.000 1.062 161 V CA -0.798 61.535 62.300 0.055 0.000 0.901 161 V CB 2.037 33.902 31.823 0.069 0.000 1.003 161 V HN 0.441 nan 8.190 nan 0.000 0.425 162 E N 3.712 123.893 120.200 -0.033 0.000 2.183 162 E HA 0.638 4.989 4.350 0.001 0.000 0.271 162 E C -1.396 175.086 176.600 -0.197 0.000 0.919 162 E CA -0.675 55.648 56.400 -0.127 0.000 0.781 162 E CB 1.735 31.334 29.700 -0.168 0.000 1.140 162 E HN 0.665 nan 8.360 nan 0.000 0.402 163 I N 4.905 125.385 120.570 -0.150 0.000 2.502 163 I HA 0.287 4.457 4.170 0.001 0.000 0.276 163 I C -0.197 175.859 176.117 -0.102 0.000 1.057 163 I CA -0.452 60.775 61.300 -0.120 0.000 1.163 163 I CB 1.047 39.007 38.000 -0.066 0.000 1.288 163 I HN 0.322 nan 8.210 nan 0.000 0.479 164 R N 6.018 126.430 120.500 -0.146 0.000 2.204 164 R HA 0.456 4.797 4.340 0.001 0.000 0.341 164 R C -0.817 175.462 176.300 -0.035 0.000 1.035 164 R CA -0.534 55.520 56.100 -0.078 0.000 0.887 164 R CB 1.013 31.239 30.300 -0.123 0.000 1.114 164 R HN 0.333 nan 8.270 nan 0.000 0.473 165 V N 7.289 127.215 119.914 0.020 0.000 2.599 165 V HA 0.086 4.206 4.120 0.001 0.000 0.300 165 V C -1.550 174.528 176.094 -0.027 0.000 1.034 165 V CA -0.931 61.367 62.300 -0.002 0.000 1.115 165 V CB 1.078 32.881 31.823 -0.034 0.000 0.934 165 V HN 0.779 nan 8.190 nan 0.000 0.485 166 P HA 0.181 nan 4.420 nan 0.000 0.230 166 P C -0.364 176.919 177.300 -0.028 0.000 1.791 166 P CA 0.364 63.450 63.100 -0.023 0.000 1.020 166 P CB 0.573 32.266 31.700 -0.011 0.000 1.977 167 S N 1.260 116.936 115.700 -0.039 0.000 2.565 167 S HA 0.382 4.853 4.470 0.001 0.000 0.269 167 S C 0.215 174.787 174.600 -0.046 0.000 1.153 167 S CA -0.674 57.500 58.200 -0.044 0.000 0.835 167 S CB 1.558 64.722 63.200 -0.060 0.000 1.122 167 S HN 0.103 nan 8.310 nan 0.000 0.462 168 K N 1.239 121.615 120.400 -0.041 0.000 2.373 168 K HA 0.339 4.660 4.320 0.001 0.000 0.200 168 K C -0.264 176.311 176.600 -0.042 0.000 1.054 168 K CA -0.068 56.197 56.287 -0.037 0.000 1.065 168 K CB 0.338 32.823 32.500 -0.025 0.000 0.886 168 K HN 0.477 nan 8.250 nan 0.000 0.546 169 I N 2.221 122.761 120.570 -0.050 0.000 2.301 169 I HA 0.040 4.211 4.170 0.001 0.000 0.292 169 I C 1.381 177.455 176.117 -0.073 0.000 1.046 169 I CA 0.250 61.519 61.300 -0.051 0.000 1.282 169 I CB 0.764 38.737 38.000 -0.046 0.000 1.409 169 I HN 0.005 nan 8.210 nan 0.000 0.484 170 T N 5.233 119.748 114.554 -0.066 0.000 2.649 170 T HA -0.260 4.090 4.350 0.001 0.000 0.268 170 T C 1.922 176.564 174.700 -0.096 0.000 1.036 170 T CA 2.381 64.433 62.100 -0.080 0.000 1.157 170 T CB 0.154 68.993 68.868 -0.049 0.000 0.861 170 T HN 0.778 nan 8.240 nan 0.000 0.445 171 A N 1.541 124.317 122.820 -0.073 0.000 1.930 171 A HA -0.101 4.220 4.320 0.001 0.000 0.217 171 A C 2.402 179.927 177.584 -0.098 0.000 1.175 171 A CA 1.089 53.081 52.037 -0.074 0.000 0.627 171 A CB -0.302 18.666 19.000 -0.052 0.000 0.815 171 A HN 0.239 nan 8.150 nan 0.000 0.443 172 R N -0.174 120.268 120.500 -0.097 0.000 2.075 172 R HA 0.008 4.348 4.340 0.001 0.000 0.232 172 R C 2.000 178.211 176.300 -0.148 0.000 1.126 172 R CA 1.326 57.363 56.100 -0.104 0.000 0.963 172 R CB -0.972 29.279 30.300 -0.082 0.000 0.858 172 R HN 0.646 nan 8.270 nan 0.000 0.435 173 I N 1.391 121.845 120.570 -0.193 0.000 2.208 173 I HA -0.321 3.850 4.170 0.001 0.000 0.245 173 I C 2.390 178.209 176.117 -0.497 0.000 1.097 173 I CA 1.491 62.584 61.300 -0.344 0.000 1.363 173 I CB -0.356 37.422 38.000 -0.370 0.000 1.051 173 I HN 0.201 nan 8.210 nan 0.000 0.413 174 Q N 0.391 119.997 119.800 -0.323 0.000 2.170 174 Q HA -0.231 4.109 4.340 0.001 0.000 0.203 174 Q C 2.070 177.996 176.000 -0.123 0.000 0.976 174 Q CA 1.394 57.075 55.803 -0.203 0.000 0.858 174 Q CB -0.097 28.580 28.738 -0.101 0.000 0.907 174 Q HN 0.533 nan 8.270 nan 0.000 0.433 175 E N -0.260 119.864 120.200 -0.127 0.000 2.106 175 E HA -0.146 4.205 4.350 0.001 0.000 0.192 175 E C 1.954 178.508 176.600 -0.076 0.000 0.984 175 E CA 1.206 57.547 56.400 -0.099 0.000 0.806 175 E CB 0.179 29.816 29.700 -0.105 0.000 0.750 175 E HN 0.121 nan 8.360 nan 0.000 0.458 176 V N 0.491 120.358 119.914 -0.078 0.000 2.407 176 V HA -0.215 3.905 4.120 0.001 0.000 0.245 176 V C 1.866 177.990 176.094 0.050 0.000 1.041 176 V CA 1.670 63.957 62.300 -0.021 0.000 1.040 176 V CB -0.633 31.176 31.823 -0.023 0.000 0.671 176 V HN 0.363 nan 8.190 nan 0.000 0.455 177 H N -0.572 118.440 119.070 -0.097 0.000 2.353 177 H HA -0.224 4.332 4.556 0.001 0.000 0.298 177 H C 2.282 177.507 175.328 -0.173 0.000 1.103 177 H CA 1.674 57.650 56.048 -0.119 0.000 1.293 177 H CB 0.050 29.744 29.762 -0.113 0.000 1.372 177 H HN 0.314 nan 8.280 nan 0.000 0.501 178 L N 0.955 122.134 121.223 -0.073 0.000 2.046 178 L HA -0.139 4.201 4.340 0.001 0.000 0.208 178 L C 2.246 178.900 176.870 -0.359 0.000 1.077 178 L CA 1.186 55.846 54.840 -0.301 0.000 0.747 178 L CB -0.598 41.282 42.059 -0.298 0.000 0.896 178 L HN 0.193 nan 8.230 nan 0.000 0.432 179 L N 0.129 121.270 121.223 -0.137 0.000 2.046 179 L HA -0.043 4.297 4.340 0.001 0.000 0.208 179 L C 2.504 179.363 176.870 -0.018 0.000 1.077 179 L CA 2.082 56.910 54.840 -0.021 0.000 0.747 179 L CB -1.245 40.830 42.059 0.026 0.000 0.896 179 L HN 0.279 nan 8.230 nan 0.000 0.432 180 A N -0.210 122.589 122.820 -0.035 0.000 1.908 180 A HA -0.201 4.119 4.320 0.001 0.000 0.218 180 A C 2.299 179.849 177.584 -0.056 0.000 1.181 180 A CA 2.202 54.221 52.037 -0.030 0.000 0.627 180 A CB -0.923 18.057 19.000 -0.035 0.000 0.818 180 A HN 0.534 nan 8.150 nan 0.000 0.445 181 I N -1.353 119.150 120.570 -0.111 0.000 2.315 181 I HA -0.264 3.907 4.170 0.001 0.000 0.248 181 I C 2.331 178.425 176.117 -0.038 0.000 1.117 181 I CA 1.478 62.738 61.300 -0.067 0.000 1.404 181 I CB -0.442 37.498 38.000 -0.099 0.000 1.071 181 I HN 0.476 nan 8.210 nan 0.000 0.419 182 H N -1.002 118.026 119.070 -0.070 0.000 2.423 182 H HA -0.145 4.412 4.556 0.001 0.000 0.297 182 H C 2.461 177.646 175.328 -0.238 0.000 1.075 182 H CA 1.240 57.182 56.048 -0.176 0.000 1.342 182 H CB 0.032 29.850 29.762 0.092 0.000 1.395 182 H HN 0.398 nan 8.280 nan 0.000 0.530 183 C N 0.518 119.840 119.300 0.037 0.000 2.432 183 C HA -0.134 4.327 4.460 0.001 0.000 0.277 183 C C 2.715 177.680 174.990 -0.042 0.000 1.249 183 C CA 0.640 59.666 59.018 0.013 0.000 1.725 183 C CB -0.918 26.842 27.740 0.033 0.000 2.028 183 C HN 0.489 nan 8.230 nan 0.000 0.477 184 L N 0.136 121.339 121.223 -0.033 0.000 2.012 184 L HA -0.230 4.110 4.340 0.001 0.000 0.210 184 L C 2.709 179.549 176.870 -0.051 0.000 1.073 184 L CA 1.585 56.425 54.840 -0.001 0.000 0.748 184 L CB -0.850 41.247 42.059 0.063 0.000 0.891 184 L HN 0.446 nan 8.230 nan 0.000 0.431 185 C N -0.340 118.839 119.300 -0.201 0.000 2.429 185 C HA -0.195 4.265 4.460 0.001 0.000 0.277 185 C C 2.526 177.290 174.990 -0.377 0.000 1.262 185 C CA 1.041 59.812 59.018 -0.412 0.000 1.733 185 C CB -0.829 26.384 27.740 -0.878 0.000 2.010 185 C HN 0.607 nan 8.230 nan 0.000 0.483 186 D N 0.434 120.581 120.400 -0.422 0.000 2.117 186 D HA -0.099 4.541 4.640 0.001 0.000 0.198 186 D C 2.025 178.369 176.300 0.072 0.000 0.982 186 D CA 1.054 55.078 54.000 0.041 0.000 0.828 186 D CB -0.164 40.752 40.800 0.195 0.000 0.967 186 D HN 0.412 nan 8.370 nan 0.000 0.464 187 L N 0.073 121.308 121.223 0.021 0.000 2.141 187 L HA -0.088 4.252 4.340 0.001 0.000 0.209 187 L C 2.446 179.334 176.870 0.031 0.000 1.094 187 L CA 0.550 55.409 54.840 0.031 0.000 0.763 187 L CB -0.338 41.730 42.059 0.016 0.000 0.908 187 L HN 0.209 nan 8.230 nan 0.000 0.437 188 I N -0.184 120.401 120.570 0.026 0.000 2.202 188 I HA -0.276 3.894 4.170 0.001 0.000 0.242 188 I C 2.122 178.274 176.117 0.059 0.000 1.091 188 I CA 1.204 62.520 61.300 0.026 0.000 1.368 188 I CB -0.252 37.769 38.000 0.034 0.000 1.058 188 I HN 0.207 nan 8.210 nan 0.000 0.410 189 D N 0.678 121.170 120.400 0.152 0.000 2.123 189 D HA -0.161 4.480 4.640 0.001 0.000 0.196 189 D C 2.361 178.811 176.300 0.251 0.000 0.992 189 D CA 1.248 55.438 54.000 0.316 0.000 0.833 189 D CB -0.160 40.837 40.800 0.329 0.000 0.954 189 D HN 0.219 nan 8.370 nan 0.000 0.455 190 R N 0.160 120.750 120.500 0.149 0.000 2.081 190 R HA -0.056 4.284 4.340 0.001 0.000 0.235 190 R C 2.347 178.673 176.300 0.043 0.000 1.131 190 R CA 0.908 57.071 56.100 0.105 0.000 0.960 190 R CB -0.080 30.269 30.300 0.082 0.000 0.856 190 R HN 0.288 nan 8.270 nan 0.000 0.436 191 Q N 0.397 120.197 119.800 -0.000 0.000 2.079 191 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 191 Q C 2.248 178.165 176.000 -0.138 0.000 0.974 191 Q CA 1.205 56.978 55.803 -0.051 0.000 0.840 191 Q CB 0.029 28.736 28.738 -0.053 0.000 0.898 191 Q HN 0.405 nan 8.270 nan 0.000 0.430 192 L N -1.361 119.699 121.223 -0.272 0.000 2.162 192 L HA -0.007 4.334 4.340 0.001 0.000 0.205 192 L C 1.158 177.577 176.870 -0.751 0.000 1.086 192 L CA 0.777 55.228 54.840 -0.648 0.000 0.778 192 L CB -0.003 41.373 42.059 -1.138 0.000 0.928 192 L HN 0.101 nan 8.230 nan 0.000 0.446 193 F N -0.378 119.584 119.950 0.018 0.000 2.724 193 F HA 0.492 5.019 4.527 0.001 0.000 0.310 193 F C 1.172 176.982 175.800 0.016 0.000 1.107 193 F CA -0.172 57.838 58.000 0.016 0.000 1.218 193 F CB 0.151 39.162 39.000 0.018 0.000 1.042 193 F HN 0.038 nan 8.300 nan 0.000 0.540 194 G N 0.786 109.661 108.800 0.125 0.000 2.860 194 G HA2 -0.171 3.790 3.960 0.001 0.000 0.553 194 G HA3 -0.171 3.790 3.960 0.001 0.000 0.553 194 G C -0.061 174.900 174.900 0.101 0.000 1.439 194 G CA -0.582 44.572 45.100 0.089 0.000 0.879 194 G HN 0.258 nan 8.290 nan 0.000 0.545 195 S N 0.000 115.742 115.700 0.069 0.000 2.498 195 S HA 0.000 4.470 4.470 0.001 0.000 0.327 195 S CA 0.000 58.238 58.200 0.063 0.000 1.107 195 S CB 0.000 63.227 63.200 0.045 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517