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 1fhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS MQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDXXXXX XXXXXXXXXX XXXXXXSWRS EEEMAAEAAA LRVYFQ 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 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 2 S CB 0.000 62.976 63.200 -0.373 0.000 0.593 3 F N 0.277 120.101 119.950 -0.210 0.000 2.163 3 F HA 0.012 4.541 4.527 0.003 0.000 0.512 3 F C 0.321 175.977 175.800 -0.241 0.000 1.277 3 F CA 0.101 57.867 58.000 -0.391 0.000 1.643 3 F CB -0.526 38.235 39.000 -0.398 0.000 2.621 3 F HN 0.739 nan 8.300 nan 0.000 0.726 4 R N 2.019 122.461 120.500 -0.098 0.000 2.500 4 R HA 0.717 5.059 4.340 0.003 0.000 0.275 4 R C -0.813 175.713 176.300 0.377 0.000 1.051 4 R CA -0.657 55.517 56.100 0.123 0.000 1.088 4 R CB 1.119 31.483 30.300 0.108 0.000 1.063 4 R HN 0.394 nan 8.270 nan 0.000 0.511 5 F N 1.481 121.585 119.950 0.255 0.000 3.397 5 F HA 0.253 4.782 4.527 0.003 0.000 0.406 5 F C 0.084 176.082 175.800 0.329 0.000 1.166 5 F CA 0.463 58.647 58.000 0.306 0.000 1.322 5 F CB 0.337 39.451 39.000 0.190 0.000 2.322 5 F HN 0.835 nan 8.300 nan 0.000 0.709 6 G N 4.203 113.083 108.800 0.133 0.000 2.512 6 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 6 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 6 G C 0.808 175.669 174.900 -0.065 0.000 1.199 6 G CA 0.252 45.310 45.100 -0.071 0.000 0.941 6 G HN 0.801 nan 8.290 nan 0.000 0.569 7 Q N 0.587 120.237 119.800 -0.251 0.000 2.364 7 Q HA -0.003 4.338 4.340 0.003 0.000 0.207 7 Q C 1.043 176.900 176.000 -0.238 0.000 0.970 7 Q CA 1.703 57.324 55.803 -0.303 0.000 0.888 7 Q CB -0.201 28.282 28.738 -0.425 0.000 0.951 7 Q HN 0.903 nan 8.270 nan 0.000 0.469 8 H N -0.646 118.449 119.070 0.042 0.000 2.731 8 H HA 0.561 5.118 4.556 0.003 0.000 0.368 8 H C -0.804 174.598 175.328 0.124 0.000 1.168 8 H CA -1.388 54.704 56.048 0.075 0.000 1.181 8 H CB 1.185 30.994 29.762 0.078 0.000 1.743 8 H HN -0.119 nan 8.280 nan 0.000 0.547 9 L N 1.506 122.879 121.223 0.250 0.000 2.399 9 L HA 0.197 4.539 4.340 0.003 0.000 0.266 9 L C -0.104 176.871 176.870 0.174 0.000 1.114 9 L CA -0.621 54.331 54.840 0.186 0.000 0.804 9 L CB 0.441 42.568 42.059 0.112 0.000 1.146 9 L HN 0.439 nan 8.230 nan 0.000 0.451 10 I N 1.211 121.882 120.570 0.168 0.000 2.474 10 I HA 0.350 4.522 4.170 0.003 0.000 0.294 10 I C 0.148 176.320 176.117 0.091 0.000 1.005 10 I CA -0.958 60.401 61.300 0.099 0.000 1.113 10 I CB 1.461 39.509 38.000 0.079 0.000 1.289 10 I HN 0.538 nan 8.210 nan 0.000 0.436 11 K N 6.755 127.176 120.400 0.034 0.000 2.295 11 K HA 0.197 4.519 4.320 0.003 0.000 0.270 11 K C -1.445 175.153 176.600 -0.003 0.000 1.011 11 K CA -1.052 55.262 56.287 0.044 0.000 0.953 11 K CB 0.760 33.270 32.500 0.016 0.000 0.956 11 K HN 0.267 nan 8.250 nan 0.000 0.477 12 P HA -0.157 nan 4.420 nan 0.000 0.216 12 P C 0.547 177.810 177.300 -0.061 0.000 1.150 12 P CA 1.235 64.344 63.100 0.014 0.000 0.837 12 P CB 0.216 32.014 31.700 0.164 0.000 0.786 13 S N -0.747 114.943 115.700 -0.017 0.000 2.423 13 S HA -0.107 4.365 4.470 0.003 0.000 0.238 13 S C 1.793 176.368 174.600 -0.042 0.000 1.028 13 S CA 1.323 59.512 58.200 -0.019 0.000 1.000 13 S CB -1.082 62.112 63.200 -0.009 0.000 0.797 13 S HN 0.046 nan 8.310 nan 0.000 0.487 14 V N 0.681 120.546 119.914 -0.083 0.000 3.644 14 V HA 0.144 4.266 4.120 0.003 0.000 0.267 14 V C 0.500 176.503 176.094 -0.151 0.000 1.277 14 V CA 0.244 62.484 62.300 -0.100 0.000 1.096 14 V CB 0.104 31.855 31.823 -0.120 0.000 0.828 14 V HN 0.240 nan 8.190 nan 0.000 0.446 15 V N 2.296 122.052 119.914 -0.263 0.000 2.455 15 V HA 0.146 4.267 4.120 0.003 0.000 0.273 15 V C 0.798 176.773 176.094 -0.198 0.000 1.045 15 V CA -0.019 62.025 62.300 -0.426 0.000 0.976 15 V CB 0.572 31.849 31.823 -0.911 0.000 0.993 15 V HN 0.581 nan 8.190 nan 0.000 0.475 16 F N 4.660 124.494 119.950 -0.193 0.000 2.678 16 F HA 0.693 5.221 4.527 0.003 0.000 0.305 16 F C -0.399 175.340 175.800 -0.102 0.000 1.090 16 F CA -0.507 57.443 58.000 -0.083 0.000 1.272 16 F CB 0.264 39.259 39.000 -0.008 0.000 1.060 16 F HN 0.368 nan 8.300 nan 0.000 0.576 17 L N 1.471 122.472 121.223 -0.371 0.000 2.506 17 L HA 0.599 4.941 4.340 0.003 0.000 0.257 17 L C -1.566 175.134 176.870 -0.284 0.000 0.964 17 L CA -1.311 53.295 54.840 -0.390 0.000 0.836 17 L CB 2.209 43.835 42.059 -0.721 0.000 1.384 17 L HN 0.166 nan 8.230 nan 0.000 0.410 18 K N 2.264 122.588 120.400 -0.126 0.000 2.589 18 K HA 0.671 4.992 4.320 0.003 0.000 0.253 18 K C -1.369 175.244 176.600 0.021 0.000 0.974 18 K CA -0.283 56.028 56.287 0.040 0.000 0.835 18 K CB 1.568 34.195 32.500 0.211 0.000 1.272 18 K HN 0.801 nan 8.250 nan 0.000 0.444 19 T N 1.234 115.805 114.554 0.028 0.000 2.864 19 T HA 0.109 4.461 4.350 0.003 0.000 0.276 19 T C 1.213 175.935 174.700 0.037 0.000 1.006 19 T CA -0.639 61.470 62.100 0.015 0.000 0.970 19 T CB 1.094 69.959 68.868 -0.005 0.000 1.420 19 T HN 0.702 nan 8.240 nan 0.000 0.601 20 E N -0.059 120.158 120.200 0.027 0.000 2.152 20 E HA -0.018 4.334 4.350 0.003 0.000 0.192 20 E C 1.233 177.853 176.600 0.034 0.000 0.983 20 E CA 1.216 57.631 56.400 0.025 0.000 0.818 20 E CB -0.174 29.539 29.700 0.022 0.000 0.758 20 E HN 0.459 nan 8.360 nan 0.000 0.467 21 L N 0.389 121.641 121.223 0.048 0.000 3.039 21 L HA 0.274 4.616 4.340 0.003 0.000 0.269 21 L C 0.031 176.963 176.870 0.102 0.000 1.169 21 L CA -0.293 54.588 54.840 0.068 0.000 0.986 21 L CB 1.081 43.178 42.059 0.063 0.000 1.377 21 L HN -0.004 nan 8.230 nan 0.000 0.575 22 S N 0.064 115.822 115.700 0.096 0.000 2.704 22 S HA 0.821 5.292 4.470 0.003 0.000 0.296 22 S C -0.979 173.742 174.600 0.202 0.000 1.138 22 S CA -0.575 57.694 58.200 0.116 0.000 0.875 22 S CB 2.387 65.575 63.200 -0.021 0.000 1.151 22 S HN 0.107 nan 8.310 nan 0.000 0.500 23 F N -1.479 118.394 119.950 -0.129 0.000 2.665 23 F HA 0.900 5.429 4.527 0.003 0.000 0.308 23 F C -1.101 174.455 175.800 -0.407 0.000 1.112 23 F CA -1.359 56.517 58.000 -0.206 0.000 0.972 23 F CB 0.670 39.666 39.000 -0.007 0.000 1.295 23 F HN 0.839 nan 8.300 nan 0.000 0.440 24 A N 3.606 125.980 122.820 -0.744 0.000 2.374 24 A HA 0.973 5.295 4.320 0.003 0.000 0.317 24 A C -1.302 175.593 177.584 -1.148 0.000 1.094 24 A CA -0.549 50.845 52.037 -1.071 0.000 0.765 24 A CB 1.654 19.939 19.000 -1.192 0.000 1.268 24 A HN 1.681 nan 8.150 nan 0.000 0.438 25 L N -0.029 120.617 121.223 -0.961 0.000 2.654 25 L HA 0.940 5.282 4.340 0.003 0.000 0.257 25 L C -0.527 176.153 176.870 -0.317 0.000 1.093 25 L CA -1.074 53.403 54.840 -0.605 0.000 0.903 25 L CB 1.435 43.168 42.059 -0.542 0.000 1.520 25 L HN 0.928 nan 8.230 nan 0.000 0.402 26 V N -1.289 118.525 119.914 -0.168 0.000 2.837 26 V HA 0.547 4.669 4.120 0.003 0.000 0.310 26 V C -0.366 175.585 176.094 -0.240 0.000 1.059 26 V CA -0.386 61.838 62.300 -0.126 0.000 1.004 26 V CB 1.457 33.253 31.823 -0.044 0.000 1.045 26 V HN 0.906 nan 8.190 nan 0.000 0.465 27 N N 0.991 119.542 118.700 -0.248 0.000 2.518 27 N HA 0.378 5.119 4.740 0.003 0.000 0.283 27 N C 0.834 176.232 175.510 -0.186 0.000 1.119 27 N CA -0.583 52.308 53.050 -0.265 0.000 0.983 27 N CB 1.312 39.582 38.487 -0.363 0.000 1.139 27 N HN 0.814 nan 8.380 nan 0.000 0.465 28 R N 1.925 122.328 120.500 -0.160 0.000 2.161 28 R HA 0.105 4.447 4.340 0.003 0.000 0.213 28 R C -0.217 176.001 176.300 -0.137 0.000 1.055 28 R CA 1.426 57.412 56.100 -0.191 0.000 0.996 28 R CB 0.386 30.598 30.300 -0.147 0.000 0.901 28 R HN 0.370 nan 8.270 nan 0.000 0.456 29 K N 2.052 122.431 120.400 -0.034 0.000 2.679 29 K HA 0.289 4.611 4.320 0.003 0.000 0.188 29 K C -2.563 174.085 176.600 0.081 0.000 1.055 29 K CA -1.894 54.426 56.287 0.055 0.000 1.006 29 K CB 1.952 34.525 32.500 0.121 0.000 1.317 29 K HN 0.175 nan 8.250 nan 0.000 0.584 30 P HA 0.007 nan 4.420 nan 0.000 0.271 30 P C 1.258 178.690 177.300 0.219 0.000 1.233 30 P CA -0.144 63.080 63.100 0.207 0.000 0.764 30 P CB 1.186 32.935 31.700 0.081 0.000 0.825 31 V N 4.010 124.115 119.914 0.318 0.000 2.250 31 V HA -0.204 3.918 4.120 0.003 0.000 0.250 31 V C 1.529 177.596 176.094 -0.045 0.000 1.060 31 V CA 2.469 64.772 62.300 0.006 0.000 1.030 31 V CB -0.667 30.998 31.823 -0.263 0.000 0.643 31 V HN 0.620 nan 8.190 nan 0.000 0.445 32 V N -4.761 115.091 119.914 -0.102 0.000 3.141 32 V HA 0.659 4.780 4.120 0.003 0.000 0.312 32 V C -3.051 172.993 176.094 -0.084 0.000 1.157 32 V CA -2.695 59.554 62.300 -0.085 0.000 1.041 32 V CB 1.663 33.409 31.823 -0.129 0.000 1.071 32 V HN 0.114 nan 8.190 nan 0.000 0.441 33 P HA 0.472 nan 4.420 nan 0.000 0.271 33 P C 0.770 177.720 177.300 -0.584 0.000 1.220 33 P CA 1.517 64.534 63.100 -0.138 0.000 0.768 33 P CB 0.912 32.690 31.700 0.130 0.000 0.848 34 G N 1.286 109.448 108.800 -1.063 0.000 2.179 34 G HA2 -0.231 3.730 3.960 0.003 0.000 0.220 34 G HA3 -0.231 3.730 3.960 0.003 0.000 0.220 34 G C 0.121 174.721 174.900 -0.500 0.000 0.990 34 G CA -0.288 43.962 45.100 -1.417 0.000 0.646 34 G HN 0.779 nan 8.290 nan 0.000 0.517 35 H N 0.643 119.477 119.070 -0.392 0.000 3.026 35 H HA 0.433 4.991 4.556 0.003 0.000 0.289 35 H C 0.313 175.537 175.328 -0.174 0.000 1.022 35 H CA 0.365 56.288 56.048 -0.209 0.000 1.477 35 H CB 0.481 30.167 29.762 -0.127 0.000 1.510 35 H HN 0.714 nan 8.280 nan 0.000 0.535 36 V N 3.700 123.599 119.914 -0.024 0.000 2.971 36 V HA 0.518 4.640 4.120 0.003 0.000 0.309 36 V C -1.023 174.964 176.094 -0.179 0.000 1.130 36 V CA -1.081 61.160 62.300 -0.099 0.000 0.964 36 V CB 2.020 33.913 31.823 0.116 0.000 1.029 36 V HN 0.561 nan 8.190 nan 0.000 0.427 37 L N 3.023 124.022 121.223 -0.372 0.000 2.332 37 L HA 0.939 5.281 4.340 0.003 0.000 0.269 37 L C -0.738 175.794 176.870 -0.564 0.000 1.016 37 L CA -1.091 53.457 54.840 -0.486 0.000 0.809 37 L CB 1.958 43.586 42.059 -0.719 0.000 1.280 37 L HN 0.558 nan 8.230 nan 0.000 0.447 38 V N -0.075 119.530 119.914 -0.516 0.000 2.524 38 V HA 0.430 4.551 4.120 0.003 0.000 0.297 38 V C -0.677 175.105 176.094 -0.521 0.000 1.035 38 V CA -0.552 61.411 62.300 -0.562 0.000 0.867 38 V CB 1.423 33.012 31.823 -0.389 0.000 1.004 38 V HN 0.937 nan 8.190 nan 0.000 0.426 39 C N 5.164 124.036 119.300 -0.713 0.000 2.707 39 C HA 0.756 5.217 4.460 0.003 0.000 0.313 39 C C -2.503 172.390 174.990 -0.162 0.000 1.209 39 C CA -1.951 56.811 59.018 -0.427 0.000 1.635 39 C CB 2.085 29.479 27.740 -0.578 0.000 2.206 39 C HN 0.609 nan 8.230 nan 0.000 0.485 40 P HA 0.105 nan 4.420 nan 0.000 0.269 40 P C 0.581 178.155 177.300 0.456 0.000 1.215 40 P CA 0.139 63.397 63.100 0.262 0.000 0.780 40 P CB 0.828 32.709 31.700 0.301 0.000 0.898 41 L N 0.349 121.784 121.223 0.353 0.000 2.017 41 L HA -0.082 4.260 4.340 0.003 0.000 0.208 41 L C 1.843 178.860 176.870 0.244 0.000 1.073 41 L CA 1.310 56.318 54.840 0.280 0.000 0.745 41 L CB -0.371 41.765 42.059 0.129 0.000 0.894 41 L HN 0.436 nan 8.230 nan 0.000 0.432 42 R N 0.990 121.608 120.500 0.198 0.000 2.570 42 R HA 0.013 4.355 4.340 0.003 0.000 0.277 42 R C -2.044 174.334 176.300 0.130 0.000 1.039 42 R CA -1.138 55.037 56.100 0.125 0.000 1.065 42 R CB 0.533 30.880 30.300 0.078 0.000 0.964 42 R HN -0.088 nan 8.270 nan 0.000 0.428 43 P HA 0.028 nan 4.420 nan 0.000 0.214 43 P C -0.382 176.684 177.300 -0.390 0.000 1.807 43 P CA -0.193 62.669 63.100 -0.396 0.000 0.921 43 P CB 0.061 31.675 31.700 -0.144 0.000 1.835 44 V N -0.962 118.786 119.914 -0.276 0.000 2.775 44 V HA 0.204 4.326 4.120 0.003 0.000 0.299 44 V C 1.360 177.351 176.094 -0.172 0.000 1.062 44 V CA -0.006 62.207 62.300 -0.147 0.000 1.063 44 V CB 1.531 33.329 31.823 -0.041 0.000 0.994 44 V HN 0.203 nan 8.190 nan 0.000 0.483 45 E N 3.848 123.983 120.200 -0.109 0.000 2.250 45 E HA 0.086 4.437 4.350 0.003 0.000 0.192 45 E C 0.444 177.019 176.600 -0.043 0.000 0.986 45 E CA 0.154 56.510 56.400 -0.072 0.000 0.849 45 E CB 0.415 30.082 29.700 -0.055 0.000 0.797 45 E HN 0.781 nan 8.360 nan 0.000 0.482 46 R N -0.104 120.339 120.500 -0.094 0.000 2.750 46 R HA 0.168 4.510 4.340 0.003 0.000 0.281 46 R C 0.534 176.750 176.300 -0.139 0.000 0.972 46 R CA -0.629 55.382 56.100 -0.148 0.000 0.912 46 R CB 0.693 30.818 30.300 -0.292 0.000 1.187 46 R HN 0.003 nan 8.270 nan 0.000 0.464 47 F N 4.210 124.044 119.950 -0.193 0.000 2.032 47 F HA -0.297 4.231 4.527 0.002 0.000 0.297 47 F C 2.473 178.218 175.800 -0.092 0.000 1.125 47 F CA 2.484 60.440 58.000 -0.074 0.000 1.202 47 F CB -0.643 38.371 39.000 0.024 0.000 0.958 47 F HN 0.705 nan 8.300 nan 0.000 0.491 48 H N -1.629 117.440 119.070 -0.001 0.000 2.561 48 H HA -0.127 4.431 4.556 0.002 0.000 0.289 48 H C 1.274 176.571 175.328 -0.050 0.000 1.054 48 H CA 1.140 57.110 56.048 -0.130 0.000 1.210 48 H CB -0.674 29.043 29.762 -0.075 0.000 1.353 48 H HN 0.313 nan 8.280 nan 0.000 0.601 49 D N 1.098 121.423 120.400 -0.126 0.000 2.277 49 D HA 0.066 4.708 4.640 0.003 0.000 0.209 49 D C 0.696 177.011 176.300 0.026 0.000 0.970 49 D CA -0.010 53.984 54.000 -0.010 0.000 0.874 49 D CB 0.230 40.989 40.800 -0.069 0.000 0.982 49 D HN 0.337 nan 8.370 nan 0.000 0.504 50 L N 1.758 123.012 121.223 0.051 0.000 2.426 50 L HA 0.274 4.616 4.340 0.003 0.000 0.271 50 L C 1.177 178.077 176.870 0.050 0.000 1.169 50 L CA -0.443 54.447 54.840 0.085 0.000 0.836 50 L CB 0.482 42.646 42.059 0.176 0.000 1.112 50 L HN -0.212 nan 8.230 nan 0.000 0.465 51 R N 2.928 123.458 120.500 0.050 0.000 3.016 51 R HA 0.027 4.369 4.340 0.003 0.000 0.285 51 R C -1.451 174.868 176.300 0.032 0.000 1.041 51 R CA -0.934 55.186 56.100 0.033 0.000 1.196 51 R CB -0.363 29.959 30.300 0.036 0.000 1.160 51 R HN 0.499 nan 8.270 nan 0.000 0.530 52 P HA 0.011 nan 4.420 nan 0.000 0.240 52 P C 0.536 177.863 177.300 0.045 0.000 1.190 52 P CA 1.462 64.573 63.100 0.018 0.000 0.781 52 P CB -0.143 31.558 31.700 0.002 0.000 0.931 53 D N 1.549 121.978 120.400 0.048 0.000 2.106 53 D HA -0.127 4.515 4.640 0.003 0.000 0.203 53 D C 1.604 177.953 176.300 0.081 0.000 0.977 53 D CA 0.758 54.792 54.000 0.056 0.000 0.844 53 D CB -1.276 39.550 40.800 0.043 0.000 1.002 53 D HN 0.292 nan 8.370 nan 0.000 0.461 54 E N -0.154 120.099 120.200 0.087 0.000 2.533 54 E HA 0.065 4.417 4.350 0.003 0.000 0.203 54 E C 1.606 178.308 176.600 0.170 0.000 1.101 54 E CA 0.097 56.565 56.400 0.114 0.000 0.894 54 E CB 0.443 30.212 29.700 0.115 0.000 0.843 54 E HN 0.463 nan 8.360 nan 0.000 0.552 55 V N -0.088 119.938 119.914 0.186 0.000 3.523 55 V HA 0.075 4.197 4.120 0.003 0.000 0.255 55 V C 1.888 178.175 176.094 0.321 0.000 1.226 55 V CA 1.092 63.580 62.300 0.313 0.000 1.092 55 V CB 0.540 32.495 31.823 0.219 0.000 0.817 55 V HN 0.325 nan 8.190 nan 0.000 0.458 56 A N 0.186 123.119 122.820 0.189 0.000 1.878 56 A HA -0.155 4.167 4.320 0.003 0.000 0.213 56 A C 1.887 179.562 177.584 0.152 0.000 1.192 56 A CA 1.777 53.911 52.037 0.161 0.000 0.619 56 A CB -0.532 18.525 19.000 0.094 0.000 0.837 56 A HN 0.487 nan 8.150 nan 0.000 0.446 57 D N -0.270 120.195 120.400 0.109 0.000 2.103 57 D HA -0.197 4.445 4.640 0.003 0.000 0.190 57 D C 1.895 178.216 176.300 0.034 0.000 0.997 57 D CA 1.689 55.728 54.000 0.066 0.000 0.833 57 D CB -0.217 40.615 40.800 0.054 0.000 0.961 57 D HN 0.280 nan 8.370 nan 0.000 0.447 58 L N -0.794 120.442 121.223 0.022 0.000 2.089 58 L HA -0.178 4.164 4.340 0.003 0.000 0.213 58 L C 1.697 178.396 176.870 -0.284 0.000 1.079 58 L CA 1.686 56.441 54.840 -0.142 0.000 0.758 58 L CB -0.443 41.509 42.059 -0.178 0.000 0.891 58 L HN 0.080 nan 8.230 nan 0.000 0.433 59 F N -1.085 118.866 119.950 0.003 0.000 2.619 59 F HA 0.079 4.608 4.527 0.002 0.000 0.293 59 F C 2.477 178.257 175.800 -0.035 0.000 1.119 59 F CA 0.648 58.630 58.000 -0.031 0.000 1.445 59 F CB -0.171 38.818 39.000 -0.019 0.000 1.119 59 F HN 0.112 nan 8.300 nan 0.000 0.573 60 Q N -0.462 119.411 119.800 0.121 0.000 2.049 60 Q HA -0.116 4.226 4.340 0.003 0.000 0.198 60 Q C 2.150 178.174 176.000 0.041 0.000 0.971 60 Q CA 1.940 57.790 55.803 0.078 0.000 0.833 60 Q CB -0.252 28.526 28.738 0.067 0.000 0.896 60 Q HN 0.232 nan 8.270 nan 0.000 0.434 61 T N 0.247 114.799 114.554 -0.003 0.000 2.607 61 T HA -0.202 4.150 4.350 0.003 0.000 0.267 61 T C 1.871 176.552 174.700 -0.031 0.000 1.049 61 T CA 1.874 63.947 62.100 -0.046 0.000 1.162 61 T CB -0.638 68.162 68.868 -0.113 0.000 0.863 61 T HN 0.342 nan 8.240 nan 0.000 0.424 62 T N 1.874 116.380 114.554 -0.080 0.000 2.649 62 T HA -0.271 4.081 4.350 0.003 0.000 0.268 62 T C 1.998 176.758 174.700 0.101 0.000 1.036 62 T CA 1.976 64.062 62.100 -0.024 0.000 1.157 62 T CB -0.506 68.276 68.868 -0.143 0.000 0.861 62 T HN 0.468 nan 8.240 nan 0.000 0.445 63 Q N 0.534 120.367 119.800 0.055 0.000 2.047 63 Q HA -0.308 4.033 4.340 0.003 0.000 0.211 63 Q C 2.653 178.749 176.000 0.160 0.000 1.005 63 Q CA 2.715 58.570 55.803 0.085 0.000 0.866 63 Q CB -0.235 28.540 28.738 0.063 0.000 0.938 63 Q HN 0.613 nan 8.270 nan 0.000 0.414 64 R N -0.129 120.464 120.500 0.156 0.000 2.092 64 R HA -0.119 4.223 4.340 0.003 0.000 0.226 64 R C 2.320 178.802 176.300 0.303 0.000 1.140 64 R CA 1.863 58.104 56.100 0.235 0.000 0.910 64 R CB -1.835 28.620 30.300 0.257 0.000 0.822 64 R HN 0.278 nan 8.270 nan 0.000 0.433 65 V N 0.837 120.935 119.914 0.307 0.000 2.571 65 V HA -0.294 3.828 4.120 0.003 0.000 0.264 65 V C 2.576 178.832 176.094 0.269 0.000 1.121 65 V CA 2.153 64.675 62.300 0.369 0.000 1.127 65 V CB -1.174 30.782 31.823 0.222 0.000 0.695 65 V HN 0.852 nan 8.190 nan 0.000 0.477 66 G N -1.961 107.001 108.800 0.269 0.000 2.411 66 G HA2 -0.178 3.784 3.960 0.003 0.000 0.213 66 G HA3 -0.178 3.784 3.960 0.003 0.000 0.213 66 G C 1.638 176.631 174.900 0.155 0.000 1.166 66 G CA 1.063 46.316 45.100 0.255 0.000 0.802 66 G HN 0.431 nan 8.290 nan 0.000 0.533 67 T N -0.012 114.641 114.554 0.166 0.000 3.055 67 T HA 0.065 4.417 4.350 0.003 0.000 0.265 67 T C 2.103 176.816 174.700 0.022 0.000 1.111 67 T CA 0.655 62.816 62.100 0.101 0.000 1.118 67 T CB -0.005 68.933 68.868 0.117 0.000 0.909 67 T HN 0.009 nan 8.240 nan 0.000 0.501 68 V N 0.315 120.231 119.914 0.003 0.000 3.608 68 V HA 0.168 4.290 4.120 0.003 0.000 0.269 68 V C 1.878 177.765 176.094 -0.344 0.000 1.245 68 V CA 0.535 62.691 62.300 -0.240 0.000 1.138 68 V CB 0.735 32.373 31.823 -0.307 0.000 0.841 68 V HN 0.301 nan 8.190 nan 0.000 0.451 69 V N -0.827 119.018 119.914 -0.115 0.000 3.307 69 V HA 0.073 4.195 4.120 0.003 0.000 0.244 69 V C 2.145 178.262 176.094 0.038 0.000 1.196 69 V CA 0.938 63.214 62.300 -0.039 0.000 1.132 69 V CB 0.850 32.638 31.823 -0.058 0.000 0.875 69 V HN 0.542 nan 8.190 nan 0.000 0.468 70 E N 0.674 120.865 120.200 -0.014 0.000 2.208 70 E HA -0.233 4.119 4.350 0.003 0.000 0.193 70 E C 2.034 178.629 176.600 -0.007 0.000 0.988 70 E CA 1.159 57.556 56.400 -0.006 0.000 0.828 70 E CB 0.237 29.933 29.700 -0.007 0.000 0.763 70 E HN 0.560 nan 8.360 nan 0.000 0.478 71 K N -0.290 120.083 120.400 -0.045 0.000 1.980 71 K HA -0.191 4.131 4.320 0.003 0.000 0.208 71 K C 2.170 178.661 176.600 -0.181 0.000 1.043 71 K CA 1.493 57.735 56.287 -0.075 0.000 0.938 71 K CB -0.317 32.145 32.500 -0.062 0.000 0.724 71 K HN 0.095 nan 8.250 nan 0.000 0.438 72 H N -1.403 117.452 119.070 -0.358 0.000 2.561 72 H HA -0.027 4.531 4.556 0.003 0.000 0.278 72 H C 0.286 175.221 175.328 -0.656 0.000 1.014 72 H CA 1.310 57.061 56.048 -0.496 0.000 1.211 72 H CB 0.164 29.517 29.762 -0.681 0.000 1.365 72 H HN 0.191 nan 8.280 nan 0.000 0.594 73 F N -0.772 118.929 119.950 -0.416 0.000 2.688 73 F HA 0.198 4.727 4.527 0.004 0.000 0.310 73 F C 0.180 175.851 175.800 -0.216 0.000 1.098 73 F CA -0.209 57.594 58.000 -0.328 0.000 1.228 73 F CB 0.345 39.256 39.000 -0.148 0.000 1.042 73 F HN 0.204 nan 8.300 nan 0.000 0.557 74 H N -0.839 118.236 119.070 0.008 0.000 2.826 74 H HA -0.128 4.430 4.556 0.003 0.000 0.306 74 H C 0.900 176.238 175.328 0.017 0.000 1.235 74 H CA 0.503 56.547 56.048 -0.005 0.000 1.150 74 H CB -1.524 28.216 29.762 -0.036 0.000 1.409 74 H HN 0.403 nan 8.280 nan 0.000 0.420 75 G N -0.202 108.648 108.800 0.083 0.000 2.562 75 G HA2 0.353 4.315 3.960 0.003 0.000 0.275 75 G HA3 0.353 4.315 3.960 0.003 0.000 0.275 75 G C 0.919 175.844 174.900 0.042 0.000 1.196 75 G CA 0.297 45.427 45.100 0.050 0.000 0.908 75 G HN 0.281 nan 8.290 nan 0.000 0.524 76 T N -2.726 111.844 114.554 0.027 0.000 3.084 76 T HA 0.464 4.816 4.350 0.003 0.000 0.270 76 T C 0.390 175.103 174.700 0.022 0.000 1.008 76 T CA 0.816 62.932 62.100 0.027 0.000 0.900 76 T CB -0.534 68.348 68.868 0.023 0.000 1.084 76 T HN 1.580 nan 8.240 nan 0.000 0.538 77 S N 0.042 115.749 115.700 0.011 0.000 2.718 77 S HA 0.513 4.985 4.470 0.003 0.000 0.271 77 S C -1.864 172.717 174.600 -0.033 0.000 0.999 77 S CA -1.239 56.968 58.200 0.011 0.000 0.899 77 S CB 0.295 63.506 63.200 0.019 0.000 1.148 77 S HN 0.277 nan 8.310 nan 0.000 0.463 78 L N -0.320 120.873 121.223 -0.050 0.000 2.257 78 L HA 0.979 5.320 4.340 0.003 0.000 0.257 78 L C -0.009 176.752 176.870 -0.182 0.000 1.033 78 L CA -0.764 53.958 54.840 -0.196 0.000 0.835 78 L CB 1.535 43.333 42.059 -0.435 0.000 1.398 78 L HN 0.830 nan 8.230 nan 0.000 0.429 79 T N 0.540 114.911 114.554 -0.306 0.000 2.847 79 T HA 0.700 5.052 4.350 0.003 0.000 0.291 79 T C -1.353 173.201 174.700 -0.244 0.000 0.998 79 T CA -0.140 61.866 62.100 -0.158 0.000 0.967 79 T CB 0.058 68.862 68.868 -0.106 0.000 0.954 79 T HN 0.274 nan 8.240 nan 0.000 0.441 80 F N 2.502 122.475 119.950 0.037 0.000 2.450 80 F HA 0.710 5.238 4.527 0.002 0.000 0.332 80 F C 0.691 176.529 175.800 0.063 0.000 1.093 80 F CA -0.677 57.363 58.000 0.066 0.000 1.003 80 F CB 2.078 41.134 39.000 0.094 0.000 1.151 80 F HN 0.460 nan 8.300 nan 0.000 0.474 81 S N 4.214 120.074 115.700 0.267 0.000 2.616 81 S HA 0.404 4.876 4.470 0.003 0.000 0.276 81 S C -1.300 173.388 174.600 0.148 0.000 1.159 81 S CA -0.829 57.465 58.200 0.157 0.000 1.000 81 S CB 0.805 64.042 63.200 0.061 0.000 1.117 81 S HN 0.769 nan 8.310 nan 0.000 0.464 82 M N 3.680 123.336 119.600 0.093 0.000 2.108 82 M HA 0.514 4.996 4.480 0.003 0.000 0.354 82 M C -0.572 175.717 176.300 -0.018 0.000 1.229 82 M CA -0.175 55.132 55.300 0.013 0.000 1.081 82 M CB 0.968 33.514 32.600 -0.090 0.000 1.606 82 M HN 0.740 nan 8.290 nan 0.000 0.467 83 Q N 3.708 123.483 119.800 -0.042 0.000 2.503 83 Q HA 0.230 4.571 4.340 0.003 0.000 0.227 83 Q C -1.440 174.533 176.000 -0.045 0.000 1.109 83 Q CA 0.105 55.886 55.803 -0.035 0.000 0.922 83 Q CB 0.337 29.059 28.738 -0.026 0.000 1.249 83 Q HN 0.549 nan 8.270 nan 0.000 0.530 84 D N 1.899 122.294 120.400 -0.010 0.000 2.317 84 D HA 0.565 5.207 4.640 0.003 0.000 0.234 84 D C -0.052 176.275 176.300 0.045 0.000 1.112 84 D CA 0.587 54.600 54.000 0.021 0.000 0.840 84 D CB 0.490 41.337 40.800 0.079 0.000 1.078 84 D HN 0.607 nan 8.370 nan 0.000 0.486 85 G N 4.278 113.100 108.800 0.037 0.000 2.692 85 G HA2 -0.149 3.813 3.960 0.003 0.000 0.686 85 G HA3 -0.149 3.813 3.960 0.003 0.000 0.686 85 G C -2.196 172.725 174.900 0.035 0.000 1.243 85 G CA -0.561 44.567 45.100 0.045 0.000 0.782 85 G HN 0.389 nan 8.290 nan 0.000 0.625 86 P HA 0.165 nan 4.420 nan 0.000 0.225 86 P C 1.716 179.032 177.300 0.028 0.000 1.156 86 P CA 2.165 65.282 63.100 0.030 0.000 0.787 86 P CB 0.083 31.799 31.700 0.027 0.000 0.802 87 E N -0.027 120.191 120.200 0.029 0.000 2.482 87 E HA 0.115 4.467 4.350 0.003 0.000 0.196 87 E C 1.912 178.527 176.600 0.024 0.000 1.047 87 E CA 1.056 57.471 56.400 0.026 0.000 0.869 87 E CB -1.252 28.465 29.700 0.028 0.000 0.836 87 E HN 0.307 nan 8.360 nan 0.000 0.520 88 A N -1.188 121.647 122.820 0.026 0.000 2.095 88 A HA 0.513 4.835 4.320 0.003 0.000 0.212 88 A C 2.243 179.835 177.584 0.014 0.000 1.162 88 A CA 1.469 53.519 52.037 0.021 0.000 0.753 88 A CB 0.173 19.188 19.000 0.024 0.000 0.840 88 A HN 1.412 nan 8.150 nan 0.000 0.468 89 G N -1.633 107.179 108.800 0.020 0.000 2.229 89 G HA2 -0.183 3.779 3.960 0.003 0.000 0.189 89 G HA3 -0.183 3.779 3.960 0.003 0.000 0.189 89 G C 0.217 175.140 174.900 0.037 0.000 1.000 89 G CA 0.171 45.284 45.100 0.022 0.000 0.663 89 G HN 0.566 nan 8.290 nan 0.000 0.493 90 Q N 0.659 120.483 119.800 0.039 0.000 2.352 90 Q HA 0.314 4.656 4.340 0.003 0.000 0.326 90 Q C 1.640 177.684 176.000 0.074 0.000 1.135 90 Q CA 1.691 57.532 55.803 0.062 0.000 1.000 90 Q CB 0.465 29.227 28.738 0.040 0.000 1.237 90 Q HN 0.701 nan 8.270 nan 0.000 0.409 91 T N -1.763 112.856 114.554 0.107 0.000 3.051 91 T HA 0.194 4.546 4.350 0.003 0.000 0.254 91 T C 0.012 174.751 174.700 0.064 0.000 0.916 91 T CA -0.111 62.038 62.100 0.081 0.000 0.894 91 T CB 0.393 69.315 68.868 0.090 0.000 1.251 91 T HN 0.253 nan 8.240 nan 0.000 0.517 92 V N 4.148 124.113 119.914 0.086 0.000 2.439 92 V HA 0.442 4.564 4.120 0.003 0.000 0.282 92 V C 0.183 176.284 176.094 0.012 0.000 1.039 92 V CA -1.024 61.252 62.300 -0.040 0.000 0.913 92 V CB 1.619 33.262 31.823 -0.299 0.000 0.983 92 V HN 0.379 nan 8.190 nan 0.000 0.460 93 K N 4.417 124.796 120.400 -0.036 0.000 3.192 93 K HA 0.270 4.591 4.320 0.003 0.000 0.269 93 K C -0.106 176.501 176.600 0.012 0.000 1.270 93 K CA -0.084 56.198 56.287 -0.008 0.000 1.249 93 K CB -0.378 32.098 32.500 -0.040 0.000 1.528 93 K HN 0.661 nan 8.250 nan 0.000 0.360 94 H N -0.163 118.913 119.070 0.010 0.000 2.865 94 H HA 0.356 4.913 4.556 0.003 0.000 0.372 94 H C -0.836 174.587 175.328 0.159 0.000 1.173 94 H CA -0.955 55.145 56.048 0.087 0.000 1.147 94 H CB 2.105 31.912 29.762 0.075 0.000 1.805 94 H HN -0.097 nan 8.280 nan 0.000 0.553 95 V N 5.038 125.234 119.914 0.470 0.000 2.649 95 V HA 0.247 4.368 4.120 0.003 0.000 0.292 95 V C 0.124 176.395 176.094 0.294 0.000 1.055 95 V CA 0.039 62.478 62.300 0.232 0.000 1.023 95 V CB 0.844 32.790 31.823 0.206 0.000 0.992 95 V HN 0.876 nan 8.190 nan 0.000 0.480 96 H N 1.561 120.632 119.070 0.002 0.000 3.120 96 H HA 0.398 4.956 4.556 0.003 0.000 0.314 96 H C -2.035 173.187 175.328 -0.177 0.000 1.151 96 H CA -0.815 55.156 56.048 -0.128 0.000 1.404 96 H CB 0.764 30.493 29.762 -0.056 0.000 2.031 96 H HN 0.337 nan 8.280 nan 0.000 0.513 97 V N 2.948 122.774 119.914 -0.147 0.000 2.539 97 V HA 0.242 4.363 4.120 0.003 0.000 0.292 97 V C 0.401 176.474 176.094 -0.035 0.000 1.045 97 V CA -0.592 61.654 62.300 -0.090 0.000 0.945 97 V CB 1.285 32.992 31.823 -0.194 0.000 0.993 97 V HN 0.722 nan 8.190 nan 0.000 0.464 98 H N 2.634 121.766 119.070 0.104 0.000 2.597 98 H HA 0.438 4.996 4.556 0.004 0.000 0.303 98 H C -0.939 174.434 175.328 0.075 0.000 1.057 98 H CA -0.388 55.741 56.048 0.135 0.000 1.261 98 H CB 1.859 31.741 29.762 0.200 0.000 1.397 98 H HN 0.430 nan 8.280 nan 0.000 0.461 99 V N 6.318 126.299 119.914 0.112 0.000 2.347 99 V HA 0.241 4.363 4.120 0.003 0.000 0.280 99 V C -0.115 175.906 176.094 -0.123 0.000 1.021 99 V CA -0.640 61.589 62.300 -0.119 0.000 0.847 99 V CB 1.061 32.846 31.823 -0.063 0.000 0.990 99 V HN 0.454 nan 8.190 nan 0.000 0.444 100 L N 7.612 128.675 121.223 -0.267 0.000 2.381 100 L HA 0.617 4.958 4.340 0.003 0.000 0.274 100 L C -2.643 174.061 176.870 -0.276 0.000 0.988 100 L CA -1.650 53.041 54.840 -0.249 0.000 0.824 100 L CB 2.303 44.189 42.059 -0.289 0.000 1.263 100 L HN 0.383 nan 8.230 nan 0.000 0.410 101 P HA 0.361 nan 4.420 nan 0.000 0.280 101 P C -1.012 176.216 177.300 -0.121 0.000 1.244 101 P CA -0.546 62.454 63.100 -0.166 0.000 0.784 101 P CB 0.909 32.531 31.700 -0.130 0.000 0.913 102 R N 2.491 122.940 120.500 -0.085 0.000 2.732 102 R HA 0.591 4.933 4.340 0.003 0.000 0.278 102 R C 0.050 176.340 176.300 -0.018 0.000 0.976 102 R CA -0.767 55.298 56.100 -0.057 0.000 0.963 102 R CB 1.998 32.262 30.300 -0.061 0.000 1.150 102 R HN 0.481 nan 8.270 nan 0.000 0.478 103 K N 0.221 120.614 120.400 -0.012 0.000 2.443 103 K HA 0.569 4.891 4.320 0.003 0.000 0.251 103 K C -0.580 176.018 176.600 -0.003 0.000 0.972 103 K CA -0.739 55.551 56.287 0.005 0.000 0.833 103 K CB 2.521 35.032 32.500 0.018 0.000 1.317 103 K HN 0.711 nan 8.250 nan 0.000 0.441 104 A N 0.529 123.349 122.820 0.001 0.000 2.609 104 A HA 0.174 4.496 4.320 0.003 0.000 0.235 104 A C 0.754 178.334 177.584 -0.005 0.000 1.092 104 A CA 0.859 52.895 52.037 -0.002 0.000 0.780 104 A CB -0.666 18.333 19.000 -0.001 0.000 1.031 104 A HN 0.886 nan 8.150 nan 0.000 0.515 105 G N 1.839 110.635 108.800 -0.006 0.000 2.064 105 G HA2 -0.034 3.928 3.960 0.003 0.000 0.243 105 G HA3 -0.034 3.928 3.960 0.003 0.000 0.243 105 G C -0.039 174.856 174.900 -0.009 0.000 0.594 105 G CA 0.826 45.921 45.100 -0.008 0.000 1.003 105 G HN 1.093 nan 8.290 nan 0.000 0.403 129 W N 5.259 126.572 121.300 0.022 0.000 2.160 129 W HA 0.514 5.175 4.660 0.002 0.000 0.352 129 W C 0.303 176.832 176.519 0.016 0.000 1.288 129 W CA 0.875 58.231 57.345 0.017 0.000 1.279 129 W CB 0.434 29.903 29.460 0.015 0.000 1.181 129 W HN 0.539 nan 8.180 nan 0.000 0.593 130 R N 3.710 123.445 120.500 -1.275 0.000 2.664 130 R HA 0.418 4.760 4.340 0.003 0.000 0.266 130 R C -0.724 174.647 176.300 -1.549 0.000 1.046 130 R CA -0.919 54.505 56.100 -1.126 0.000 0.885 130 R CB 0.823 30.858 30.300 -0.442 0.000 1.254 130 R HN 0.506 nan 8.270 nan 0.000 0.465 131 S N 0.064 115.192 115.700 -0.952 0.000 2.580 131 S HA -0.018 4.454 4.470 0.003 0.000 0.266 131 S C 0.842 175.252 174.600 -0.316 0.000 1.354 131 S CA 0.129 58.029 58.200 -0.500 0.000 1.008 131 S CB 0.662 63.773 63.200 -0.148 0.000 0.898 131 S HN 0.727 nan 8.310 nan 0.000 0.555 132 E N 1.904 122.003 120.200 -0.169 0.000 2.077 132 E HA -0.127 4.225 4.350 0.003 0.000 0.193 132 E C 2.545 179.089 176.600 -0.092 0.000 0.989 132 E CA 1.476 57.808 56.400 -0.114 0.000 0.800 132 E CB -0.665 29.006 29.700 -0.047 0.000 0.746 132 E HN 0.920 nan 8.360 nan 0.000 0.452 133 E N 1.325 121.485 120.200 -0.066 0.000 2.085 133 E HA -0.259 4.093 4.350 0.003 0.000 0.194 133 E C 2.043 178.609 176.600 -0.056 0.000 0.994 133 E CA 1.876 58.249 56.400 -0.044 0.000 0.801 133 E CB -1.311 28.376 29.700 -0.021 0.000 0.743 133 E HN 0.536 nan 8.360 nan 0.000 0.453 134 E N 0.006 120.155 120.200 -0.085 0.000 2.150 134 E HA 0.011 4.363 4.350 0.003 0.000 0.193 134 E C 2.064 178.616 176.600 -0.080 0.000 0.985 134 E CA 1.359 57.712 56.400 -0.079 0.000 0.814 134 E CB -0.531 29.105 29.700 -0.107 0.000 0.752 134 E HN 0.672 nan 8.360 nan 0.000 0.466 135 M N -0.286 119.246 119.600 -0.114 0.000 2.200 135 M HA 0.094 4.576 4.480 0.003 0.000 0.265 135 M C 2.826 179.092 176.300 -0.056 0.000 1.066 135 M CA 1.193 56.433 55.300 -0.100 0.000 1.127 135 M CB 0.035 32.550 32.600 -0.141 0.000 1.379 135 M HN 0.439 nan 8.290 nan 0.000 0.420 136 A N 0.348 123.137 122.820 -0.052 0.000 2.019 136 A HA -0.015 4.307 4.320 0.003 0.000 0.219 136 A C 2.272 179.846 177.584 -0.017 0.000 1.164 136 A CA 1.804 53.824 52.037 -0.029 0.000 0.644 136 A CB -0.651 18.334 19.000 -0.025 0.000 0.805 136 A HN 0.492 nan 8.150 nan 0.000 0.449 137 A N -0.242 122.565 122.820 -0.021 0.000 1.843 137 A HA -0.061 4.261 4.320 0.003 0.000 0.213 137 A C 1.959 179.533 177.584 -0.017 0.000 1.202 137 A CA 1.530 53.557 52.037 -0.016 0.000 0.607 137 A CB -0.623 18.370 19.000 -0.013 0.000 0.847 137 A HN 0.585 nan 8.150 nan 0.000 0.445 138 E N 0.104 120.300 120.200 -0.007 0.000 2.114 138 E HA -0.217 4.135 4.350 0.003 0.000 0.199 138 E C 2.017 178.591 176.600 -0.042 0.000 1.008 138 E CA 1.591 57.995 56.400 0.006 0.000 0.810 138 E CB -0.297 29.433 29.700 0.050 0.000 0.739 138 E HN 0.526 nan 8.360 nan 0.000 0.456 139 A N 0.955 123.774 122.820 -0.002 0.000 1.877 139 A HA -0.096 4.226 4.320 0.003 0.000 0.216 139 A C 2.447 180.047 177.584 0.026 0.000 1.186 139 A CA 1.981 54.052 52.037 0.057 0.000 0.620 139 A CB -0.999 18.043 19.000 0.069 0.000 0.822 139 A HN 0.446 nan 8.150 nan 0.000 0.443 140 A N -0.143 122.679 122.820 0.003 0.000 1.902 140 A HA 0.146 4.468 4.320 0.003 0.000 0.217 140 A C 2.530 180.093 177.584 -0.036 0.000 1.181 140 A CA 2.260 54.297 52.037 -0.000 0.000 0.623 140 A CB -1.134 17.863 19.000 -0.005 0.000 0.818 140 A HN 1.076 nan 8.150 nan 0.000 0.443 141 A N -0.084 122.687 122.820 -0.082 0.000 1.851 141 A HA -0.130 4.192 4.320 0.003 0.000 0.216 141 A C 2.200 179.670 177.584 -0.191 0.000 1.195 141 A CA 1.654 53.605 52.037 -0.144 0.000 0.622 141 A CB -0.826 18.051 19.000 -0.205 0.000 0.831 141 A HN 0.473 nan 8.150 nan 0.000 0.444 142 L N -1.322 119.709 121.223 -0.320 0.000 2.042 142 L HA -0.225 4.117 4.340 0.003 0.000 0.210 142 L C 2.808 179.623 176.870 -0.093 0.000 1.076 142 L CA 1.709 56.306 54.840 -0.405 0.000 0.749 142 L CB -0.549 41.011 42.059 -0.833 0.000 0.893 142 L HN 0.447 nan 8.230 nan 0.000 0.432 143 R N -0.354 120.183 120.500 0.062 0.000 2.204 143 R HA -0.203 4.139 4.340 0.003 0.000 0.253 143 R C 2.101 178.500 176.300 0.164 0.000 1.172 143 R CA 1.418 57.668 56.100 0.251 0.000 0.994 143 R CB -0.249 30.151 30.300 0.167 0.000 0.874 143 R HN 0.228 nan 8.270 nan 0.000 0.462 144 V N -0.347 119.586 119.914 0.031 0.000 2.515 144 V HA -0.221 3.901 4.120 0.003 0.000 0.250 144 V C 1.273 177.268 176.094 -0.165 0.000 1.058 144 V CA 1.496 63.752 62.300 -0.074 0.000 1.064 144 V CB -0.441 31.280 31.823 -0.170 0.000 0.675 144 V HN 0.325 nan 8.190 nan 0.000 0.461 145 Y N -1.617 118.443 120.300 -0.400 0.000 2.632 145 Y HA 0.066 4.618 4.550 0.004 0.000 0.301 145 Y C 1.564 177.108 175.900 -0.594 0.000 1.172 145 Y CA 0.402 58.191 58.100 -0.518 0.000 1.328 145 Y CB -0.392 37.660 38.460 -0.680 0.000 1.016 145 Y HN 0.266 nan 8.280 nan 0.000 0.529 146 F N -1.020 119.013 119.950 0.140 0.000 2.653 146 F HA 0.220 4.749 4.527 0.003 0.000 0.304 146 F C 1.141 176.980 175.800 0.066 0.000 1.092 146 F CA -1.064 56.999 58.000 0.106 0.000 1.279 146 F CB -0.460 38.616 39.000 0.126 0.000 1.044 146 F HN -0.124 nan 8.300 nan 0.000 0.564 147 Q N 0.000 119.874 119.800 0.123 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 147 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481