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 2qex_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N -0.322 120.078 120.400 -0.001 0.000 2.352 2 K HA 0.279 4.599 4.320 0.000 0.000 0.194 2 K C 0.189 176.789 176.600 -0.001 0.000 1.038 2 K CA -0.172 56.115 56.287 -0.001 0.000 1.023 2 K CB -0.165 32.335 32.500 -0.000 0.000 0.840 2 K HN 0.574 nan 8.250 nan 0.000 0.519 3 Q N 2.025 121.824 119.800 -0.001 0.000 2.286 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.267 3 Q C -1.972 174.027 176.000 -0.002 0.000 1.028 3 Q CA -1.680 54.123 55.803 -0.001 0.000 0.901 3 Q CB 1.049 29.786 28.738 -0.001 0.000 1.183 3 Q HN 0.029 nan 8.270 nan 0.000 0.392 4 P HA -0.219 nan 4.420 nan 0.000 0.216 4 P C 0.365 177.663 177.300 -0.003 0.000 1.150 4 P CA 1.199 64.297 63.100 -0.002 0.000 0.843 4 P CB 0.343 32.042 31.700 -0.002 0.000 0.787 5 D N -0.552 119.846 120.400 -0.002 0.000 2.092 5 D HA -0.148 4.492 4.640 0.000 0.000 0.193 5 D C 1.765 178.063 176.300 -0.003 0.000 0.994 5 D CA 1.226 55.224 54.000 -0.003 0.000 0.828 5 D CB -0.398 40.401 40.800 -0.002 0.000 0.963 5 D HN 0.169 nan 8.370 nan 0.000 0.450 6 K N 0.089 120.487 120.400 -0.003 0.000 2.283 6 K HA -0.075 4.245 4.320 0.000 0.000 0.202 6 K C 2.079 178.676 176.600 -0.005 0.000 1.048 6 K CA 0.565 56.850 56.287 -0.004 0.000 0.948 6 K CB 0.112 32.611 32.500 -0.003 0.000 0.742 6 K HN 0.164 nan 8.250 nan 0.000 0.458 7 Q N 0.639 120.436 119.800 -0.005 0.000 2.049 7 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 7 Q C 2.069 178.064 176.000 -0.008 0.000 0.971 7 Q CA 1.316 57.116 55.803 -0.006 0.000 0.833 7 Q CB -0.042 28.693 28.738 -0.005 0.000 0.896 7 Q HN 0.306 nan 8.270 nan 0.000 0.434 8 R N 0.606 121.103 120.500 -0.007 0.000 2.092 8 R HA -0.107 4.233 4.340 0.000 0.000 0.231 8 R C 2.323 178.618 176.300 -0.008 0.000 1.119 8 R CA 1.273 57.369 56.100 -0.007 0.000 0.970 8 R CB -0.154 30.143 30.300 -0.006 0.000 0.864 8 R HN 0.118 nan 8.270 nan 0.000 0.440 9 K N 0.976 121.372 120.400 -0.007 0.000 2.026 9 K HA -0.126 4.194 4.320 0.000 0.000 0.208 9 K C 2.107 178.701 176.600 -0.010 0.000 1.048 9 K CA 1.911 58.193 56.287 -0.008 0.000 0.929 9 K CB -0.016 32.481 32.500 -0.006 0.000 0.713 9 K HN 0.161 nan 8.250 nan 0.000 0.439 10 S N 0.097 115.790 115.700 -0.011 0.000 2.447 10 S HA -0.144 4.326 4.470 0.000 0.000 0.233 10 S C 1.844 176.432 174.600 -0.021 0.000 1.006 10 S CA 0.824 59.015 58.200 -0.015 0.000 0.957 10 S CB -0.177 63.015 63.200 -0.014 0.000 0.773 10 S HN 0.408 nan 8.310 nan 0.000 0.507 11 Q N 0.710 120.498 119.800 -0.019 0.000 2.123 11 Q HA 0.170 4.510 4.340 0.000 0.000 0.196 11 Q C 2.375 178.361 176.000 -0.023 0.000 0.958 11 Q CA 0.693 56.483 55.803 -0.023 0.000 0.841 11 Q CB -0.094 28.634 28.738 -0.018 0.000 0.915 11 Q HN 0.518 nan 8.270 nan 0.000 0.455 12 R N 0.304 120.793 120.500 -0.018 0.000 2.236 12 R HA 0.038 4.378 4.340 0.000 0.000 0.208 12 R C 1.160 177.450 176.300 -0.017 0.000 1.036 12 R CA 0.631 56.721 56.100 -0.016 0.000 1.001 12 R CB 0.270 30.563 30.300 -0.011 0.000 0.896 12 R HN 0.063 nan 8.270 nan 0.000 0.464 13 R N -0.256 120.233 120.500 -0.018 0.000 2.577 13 R HA 0.275 4.615 4.340 0.000 0.000 0.344 13 R C -0.353 175.935 176.300 -0.021 0.000 1.037 13 R CA -0.249 55.842 56.100 -0.016 0.000 1.102 13 R CB 1.327 31.621 30.300 -0.010 0.000 1.313 13 R HN -0.024 nan 8.270 nan 0.000 0.561 14 A N 2.803 125.602 122.820 -0.034 0.000 2.488 14 A HA 0.294 4.614 4.320 0.000 0.000 0.249 14 A C -2.128 175.424 177.584 -0.054 0.000 1.083 14 A CA -1.005 51.000 52.037 -0.054 0.000 0.768 14 A CB 0.041 18.996 19.000 -0.075 0.000 1.017 14 A HN -0.044 nan 8.150 nan 0.000 0.496 15 P HA 0.092 nan 4.420 nan 0.000 0.271 15 P C 1.173 178.463 177.300 -0.017 0.000 1.233 15 P CA -0.448 62.659 63.100 0.011 0.000 0.789 15 P CB 0.438 32.204 31.700 0.110 0.000 0.951 16 L N 1.029 122.273 121.223 0.036 0.000 2.010 16 L HA -0.291 4.049 4.340 0.000 0.000 0.219 16 L C 2.525 179.350 176.870 -0.076 0.000 1.077 16 L CA 1.899 56.726 54.840 -0.022 0.000 0.773 16 L CB -1.039 41.021 42.059 0.002 0.000 0.892 16 L HN 0.664 nan 8.230 nan 0.000 0.436 17 H N -0.458 118.568 119.070 -0.073 0.000 2.491 17 H HA -0.113 4.443 4.556 0.000 0.000 0.290 17 H C 1.407 176.755 175.328 0.033 0.000 1.050 17 H CA 1.215 57.269 56.048 0.010 0.000 1.309 17 H CB -0.464 29.354 29.762 0.092 0.000 1.392 17 H HN 0.507 nan 8.280 nan 0.000 0.554 18 E N 0.618 120.518 120.200 -0.501 0.000 2.502 18 E HA 0.069 4.419 4.350 0.000 0.000 0.194 18 E C 1.623 178.116 176.600 -0.179 0.000 1.062 18 E CA -0.205 55.977 56.400 -0.364 0.000 0.867 18 E CB 0.285 29.746 29.700 -0.398 0.000 0.888 18 E HN 0.481 nan 8.360 nan 0.000 0.510 19 R N -0.380 120.001 120.500 -0.198 0.000 2.280 19 R HA 0.070 4.410 4.340 0.000 0.000 0.195 19 R C 1.510 177.740 176.300 -0.116 0.000 0.935 19 R CA 0.078 56.085 56.100 -0.155 0.000 1.033 19 R CB 0.182 30.384 30.300 -0.163 0.000 0.964 19 R HN 0.244 nan 8.270 nan 0.000 0.489 20 H N 1.976 121.029 119.070 -0.027 0.000 2.422 20 H HA -0.127 4.429 4.556 0.000 0.000 0.298 20 H C 1.733 177.049 175.328 -0.020 0.000 1.098 20 H CA 1.478 57.517 56.048 -0.015 0.000 1.315 20 H CB 0.188 29.947 29.762 -0.005 0.000 1.382 20 H HN 0.288 nan 8.280 nan 0.000 0.523 21 K N 0.938 121.391 120.400 0.089 0.000 2.365 21 K HA -0.067 4.253 4.320 0.000 0.000 0.199 21 K C 1.471 178.081 176.600 0.016 0.000 1.045 21 K CA 0.861 57.171 56.287 0.039 0.000 0.962 21 K CB 0.020 32.529 32.500 0.016 0.000 0.759 21 K HN 0.301 nan 8.250 nan 0.000 0.469 22 Q N 1.151 120.954 119.800 0.005 0.000 2.451 22 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 22 Q C 0.730 176.732 176.000 0.003 0.000 0.947 22 Q CA 0.651 56.451 55.803 -0.005 0.000 0.937 22 Q CB 0.681 29.407 28.738 -0.020 0.000 1.025 22 Q HN 0.317 nan 8.270 nan 0.000 0.511 23 V N -1.791 118.133 119.914 0.017 0.000 2.887 23 V HA 0.373 4.493 4.120 0.000 0.000 0.370 23 V C -0.154 175.954 176.094 0.022 0.000 1.322 23 V CA -0.592 61.721 62.300 0.021 0.000 1.267 23 V CB -0.219 31.623 31.823 0.032 0.000 1.344 23 V HN 0.060 nan 8.190 nan 0.000 0.573 24 R N 1.331 121.841 120.500 0.015 0.000 2.474 24 R HA 0.890 5.230 4.340 0.000 0.000 0.295 24 R C -0.158 176.144 176.300 0.003 0.000 0.980 24 R CA 0.181 56.286 56.100 0.009 0.000 0.934 24 R CB 2.110 32.414 30.300 0.008 0.000 1.101 24 R HN 0.582 nan 8.270 nan 0.000 0.469 25 A N 1.244 124.064 122.820 -0.001 0.000 2.469 25 A HA 0.458 4.778 4.320 0.000 0.000 0.299 25 A C -0.446 177.137 177.584 -0.001 0.000 1.098 25 A CA -0.614 51.423 52.037 -0.001 0.000 0.737 25 A CB 1.895 20.894 19.000 -0.001 0.000 1.312 25 A HN 0.557 nan 8.150 nan 0.000 0.414 26 T N 0.923 115.479 114.554 0.002 0.000 2.926 26 T HA 0.454 4.804 4.350 0.000 0.000 0.307 26 T C 0.104 174.807 174.700 0.005 0.000 1.059 26 T CA 0.125 62.227 62.100 0.005 0.000 1.122 26 T CB -0.405 68.467 68.868 0.008 0.000 0.972 26 T HN 0.395 nan 8.240 nan 0.000 0.545 27 L N 3.213 124.442 121.223 0.009 0.000 2.399 27 L HA 0.415 4.755 4.340 0.000 0.000 0.265 27 L C 1.208 178.092 176.870 0.023 0.000 1.089 27 L CA -0.893 53.957 54.840 0.015 0.000 0.802 27 L CB 1.337 43.411 42.059 0.025 0.000 1.180 27 L HN 0.787 nan 8.230 nan 0.000 0.454 28 S N 0.703 116.420 115.700 0.028 0.000 2.617 28 S HA 0.225 4.695 4.470 0.000 0.000 0.259 28 S C 1.078 175.697 174.600 0.033 0.000 1.301 28 S CA -0.073 58.144 58.200 0.028 0.000 0.984 28 S CB 1.102 64.320 63.200 0.030 0.000 0.954 28 S HN 0.694 nan 8.310 nan 0.000 0.572 29 A N 0.765 123.601 122.820 0.027 0.000 1.877 29 A HA -0.104 4.216 4.320 0.000 0.000 0.216 29 A C 1.888 179.490 177.584 0.030 0.000 1.186 29 A CA 1.703 53.755 52.037 0.025 0.000 0.620 29 A CB -1.191 17.820 19.000 0.018 0.000 0.822 29 A HN 0.900 nan 8.150 nan 0.000 0.443 30 D N 0.178 120.598 120.400 0.032 0.000 2.084 30 D HA -0.134 4.506 4.640 0.000 0.000 0.194 30 D C 2.024 178.359 176.300 0.058 0.000 0.990 30 D CA 1.341 55.362 54.000 0.034 0.000 0.826 30 D CB -0.424 40.396 40.800 0.033 0.000 0.971 30 D HN 0.439 nan 8.370 nan 0.000 0.453 31 L N 0.656 121.932 121.223 0.088 0.000 2.079 31 L HA -0.164 4.176 4.340 0.000 0.000 0.210 31 L C 2.707 179.681 176.870 0.172 0.000 1.081 31 L CA 1.123 56.061 54.840 0.163 0.000 0.752 31 L CB -0.287 41.847 42.059 0.125 0.000 0.896 31 L HN -0.042 nan 8.230 nan 0.000 0.433 32 R N -0.359 120.199 120.500 0.097 0.000 2.096 32 R HA -0.197 4.143 4.340 0.000 0.000 0.235 32 R C 2.232 178.574 176.300 0.070 0.000 1.127 32 R CA 1.397 57.545 56.100 0.081 0.000 0.968 32 R CB -0.194 30.135 30.300 0.048 0.000 0.861 32 R HN 0.249 nan 8.270 nan 0.000 0.440 33 E N 1.232 121.460 120.200 0.045 0.000 2.047 33 E HA -0.202 4.148 4.350 0.000 0.000 0.191 33 E C 1.763 178.351 176.600 -0.020 0.000 0.987 33 E CA 1.508 57.915 56.400 0.013 0.000 0.799 33 E CB -0.024 29.677 29.700 0.003 0.000 0.752 33 E HN 0.296 nan 8.360 nan 0.000 0.449 34 E N -1.499 118.677 120.200 -0.040 0.000 2.110 34 E HA -0.193 4.157 4.350 0.000 0.000 0.193 34 E C 1.078 177.456 176.600 -0.369 0.000 0.988 34 E CA 1.144 57.414 56.400 -0.216 0.000 0.804 34 E CB -0.081 29.453 29.700 -0.277 0.000 0.745 34 E HN 0.443 nan 8.360 nan 0.000 0.458 35 Y N -1.269 119.031 120.300 -0.000 0.000 2.444 35 Y HA 0.305 4.855 4.550 0.000 0.000 0.249 35 Y C 1.129 177.029 175.900 -0.001 0.000 1.134 35 Y CA 0.184 58.283 58.100 -0.001 0.000 1.261 35 Y CB 1.460 39.919 38.460 -0.002 0.000 1.143 35 Y HN 0.143 nan 8.280 nan 0.000 0.523 36 G N 1.434 110.300 108.800 0.110 0.000 2.295 36 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 36 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 36 G C -0.296 174.646 174.900 0.070 0.000 1.055 36 G CA 0.174 45.315 45.100 0.068 0.000 0.922 36 G HN 0.409 nan 8.290 nan 0.000 0.503 37 Q N -2.179 117.669 119.800 0.079 0.000 2.456 37 Q HA 0.574 4.914 4.340 0.000 0.000 0.284 37 Q C 0.909 176.934 176.000 0.043 0.000 1.061 37 Q CA -1.000 54.835 55.803 0.053 0.000 0.799 37 Q CB 1.508 30.273 28.738 0.046 0.000 1.445 37 Q HN 0.182 nan 8.270 nan 0.000 0.411 38 R N 0.544 121.060 120.500 0.026 0.000 2.189 38 R HA 0.111 4.451 4.340 0.000 0.000 0.203 38 R C 0.117 176.426 176.300 0.015 0.000 1.012 38 R CA 0.899 57.011 56.100 0.021 0.000 1.015 38 R CB 0.504 30.814 30.300 0.016 0.000 0.938 38 R HN 0.694 nan 8.270 nan 0.000 0.472 39 N N -1.224 117.481 118.700 0.008 0.000 3.157 39 N HA 0.352 5.092 4.740 0.000 0.000 0.291 39 N C -1.601 173.899 175.510 -0.016 0.000 1.515 39 N CA -0.751 52.298 53.050 -0.002 0.000 0.807 39 N CB 2.102 40.589 38.487 -0.000 0.000 1.672 39 N HN -0.095 nan 8.380 nan 0.000 0.592 40 V N -0.735 119.165 119.914 -0.023 0.000 3.264 40 V HA 0.371 4.491 4.120 0.000 0.000 0.294 40 V C -1.302 174.776 176.094 -0.027 0.000 1.429 40 V CA -0.925 61.352 62.300 -0.040 0.000 1.053 40 V CB 2.497 34.277 31.823 -0.072 0.000 1.128 40 V HN 0.787 nan 8.190 nan 0.000 0.452 41 R N 2.966 123.448 120.500 -0.030 0.000 2.248 41 R HA 0.455 4.795 4.340 0.000 0.000 0.337 41 R C -0.865 175.429 176.300 -0.011 0.000 1.106 41 R CA -0.244 55.851 56.100 -0.008 0.000 0.959 41 R CB 0.709 31.006 30.300 -0.004 0.000 1.075 41 R HN 0.652 nan 8.270 nan 0.000 0.480 42 V N 5.635 125.548 119.914 -0.002 0.000 2.625 42 V HA -0.141 3.979 4.120 0.000 0.000 0.305 42 V C 0.711 176.808 176.094 0.004 0.000 1.055 42 V CA 0.953 63.252 62.300 -0.003 0.000 1.209 42 V CB 0.012 31.837 31.823 0.004 0.000 0.877 42 V HN 0.817 nan 8.190 nan 0.000 0.489 43 N N 3.033 121.729 118.700 -0.006 0.000 2.432 43 N HA 0.485 5.225 4.740 0.000 0.000 0.292 43 N C 0.623 176.133 175.510 0.000 0.000 1.193 43 N CA -0.213 52.835 53.050 -0.003 0.000 0.878 43 N CB 1.972 40.448 38.487 -0.017 0.000 1.252 43 N HN 0.663 nan 8.380 nan 0.000 0.520 44 A N 0.167 122.989 122.820 0.002 0.000 2.250 44 A HA 0.140 4.460 4.320 0.000 0.000 0.208 44 A C 1.267 178.849 177.584 -0.003 0.000 1.254 44 A CA 0.982 53.019 52.037 0.001 0.000 0.858 44 A CB -0.737 18.262 19.000 -0.002 0.000 0.820 44 A HN 0.750 nan 8.150 nan 0.000 0.484 45 G N -1.370 107.427 108.800 -0.006 0.000 2.695 45 G HA2 0.189 4.149 3.960 0.000 0.000 0.205 45 G HA3 0.189 4.149 3.960 0.000 0.000 0.205 45 G C -0.162 174.734 174.900 -0.007 0.000 1.068 45 G CA -0.096 45.000 45.100 -0.006 0.000 0.842 45 G HN 0.362 nan 8.290 nan 0.000 0.628 46 D N 1.320 121.714 120.400 -0.009 0.000 2.378 46 D HA 0.340 4.980 4.640 0.000 0.000 0.238 46 D C -0.026 176.271 176.300 -0.004 0.000 1.180 46 D CA 0.833 54.827 54.000 -0.010 0.000 0.895 46 D CB 0.907 41.698 40.800 -0.015 0.000 1.192 46 D HN -0.096 nan 8.370 nan 0.000 0.438 47 T N 0.730 115.283 114.554 -0.002 0.000 2.779 47 T HA 0.501 4.852 4.350 0.000 0.000 0.280 47 T C -0.198 174.504 174.700 0.003 0.000 0.987 47 T CA -0.571 61.531 62.100 0.002 0.000 0.966 47 T CB 1.268 70.139 68.868 0.006 0.000 0.933 47 T HN -0.012 nan 8.240 nan 0.000 0.442 48 V N 3.288 123.204 119.914 0.003 0.000 3.001 48 V HA 0.599 4.719 4.120 0.000 0.000 0.314 48 V C -0.609 175.490 176.094 0.008 0.000 1.099 48 V CA -1.042 61.260 62.300 0.004 0.000 0.989 48 V CB 2.332 34.154 31.823 -0.001 0.000 1.040 48 V HN 0.977 nan 8.190 nan 0.000 0.434 49 E N 1.807 122.014 120.200 0.012 0.000 2.210 49 E HA 0.671 5.021 4.350 0.000 0.000 0.266 49 E C -1.520 175.094 176.600 0.023 0.000 0.883 49 E CA -0.770 55.642 56.400 0.019 0.000 0.761 49 E CB 2.096 31.808 29.700 0.020 0.000 1.156 49 E HN 0.276 nan 8.360 nan 0.000 0.412 50 V N 4.558 124.493 119.914 0.035 0.000 2.555 50 V HA 0.056 4.176 4.120 0.000 0.000 0.286 50 V C 0.771 176.892 176.094 0.045 0.000 1.044 50 V CA -0.141 62.187 62.300 0.047 0.000 1.026 50 V CB 0.553 32.429 31.823 0.088 0.000 0.981 50 V HN 0.759 nan 8.190 nan 0.000 0.480 51 L N 3.653 124.898 121.223 0.036 0.000 2.766 51 L HA 0.343 4.683 4.340 0.000 0.000 0.242 51 L C 1.776 178.663 176.870 0.028 0.000 1.136 51 L CA 0.010 54.867 54.840 0.029 0.000 0.933 51 L CB 0.007 42.078 42.059 0.020 0.000 1.241 51 L HN 0.560 nan 8.230 nan 0.000 0.522 52 R N 0.121 120.644 120.500 0.037 0.000 2.789 52 R HA 0.310 4.650 4.340 0.000 0.000 0.166 52 R C 1.317 177.640 176.300 0.038 0.000 0.957 52 R CA 0.800 56.919 56.100 0.032 0.000 1.084 52 R CB -0.666 29.649 30.300 0.025 0.000 1.312 52 R HN 0.175 nan 8.270 nan 0.000 0.546 53 G N 1.589 110.429 108.800 0.067 0.000 2.311 53 G HA2 -0.145 3.815 3.960 0.000 0.000 0.274 53 G HA3 -0.145 3.815 3.960 0.000 0.000 0.274 53 G C 0.349 175.264 174.900 0.026 0.000 1.511 53 G CA 0.388 45.533 45.100 0.075 0.000 1.041 53 G HN 0.145 nan 8.290 nan 0.000 0.527 54 D N -0.582 119.802 120.400 -0.026 0.000 2.289 54 D HA 0.023 4.663 4.640 0.000 0.000 0.207 54 D C 1.698 177.757 176.300 -0.401 0.000 0.966 54 D CA 0.606 54.450 54.000 -0.260 0.000 0.868 54 D CB 0.002 40.538 40.800 -0.441 0.000 0.943 54 D HN 0.247 nan 8.370 nan 0.000 0.514 55 F N 0.943 120.887 119.950 -0.010 0.000 2.645 55 F HA 0.331 4.858 4.527 0.000 0.000 0.300 55 F C 1.073 176.869 175.800 -0.007 0.000 1.115 55 F CA -0.635 57.360 58.000 -0.009 0.000 1.355 55 F CB -0.314 38.679 39.000 -0.011 0.000 1.026 55 F HN -0.244 nan 8.300 nan 0.000 0.536 56 A N 0.515 123.391 122.820 0.093 0.000 2.522 56 A HA 0.440 4.760 4.320 0.000 0.000 0.256 56 A C 1.428 179.039 177.584 0.045 0.000 1.086 56 A CA 0.981 53.055 52.037 0.062 0.000 0.763 56 A CB -0.654 18.363 19.000 0.029 0.000 1.024 56 A HN 0.860 nan 8.150 nan 0.000 0.502 57 G N 1.978 110.807 108.800 0.049 0.000 2.436 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.204 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.204 57 G C 0.210 175.138 174.900 0.047 0.000 1.026 57 G CA 0.168 45.290 45.100 0.037 0.000 0.658 57 G HN 0.783 nan 8.290 nan 0.000 0.499 58 E N 0.957 121.201 120.200 0.072 0.000 2.392 58 E HA 0.534 4.884 4.350 0.000 0.000 0.256 58 E C 0.040 176.673 176.600 0.056 0.000 1.145 58 E CA 0.225 56.671 56.400 0.076 0.000 0.929 58 E CB 0.980 30.756 29.700 0.127 0.000 0.998 58 E HN 0.473 nan 8.360 nan 0.000 0.442 59 E N -0.589 119.636 120.200 0.043 0.000 2.408 59 E HA 0.630 4.980 4.350 0.000 0.000 0.275 59 E C -1.013 175.599 176.600 0.020 0.000 0.935 59 E CA -0.706 55.710 56.400 0.027 0.000 0.775 59 E CB 1.995 31.708 29.700 0.023 0.000 1.277 59 E HN 0.558 nan 8.360 nan 0.000 0.455 60 G N 1.394 110.200 108.800 0.011 0.000 2.322 60 G HA2 0.115 4.075 3.960 0.000 0.000 0.295 60 G HA3 0.115 4.075 3.960 0.000 0.000 0.295 60 G C -1.595 173.306 174.900 0.002 0.000 1.369 60 G CA -0.791 44.312 45.100 0.006 0.000 0.821 60 G HN 0.509 nan 8.290 nan 0.000 0.536 61 E N -0.565 119.636 120.200 0.002 0.000 2.313 61 E HA 0.482 4.832 4.350 0.000 0.000 0.272 61 E C -0.227 176.374 176.600 0.002 0.000 1.038 61 E CA -0.559 55.842 56.400 0.002 0.000 0.863 61 E CB 1.497 31.199 29.700 0.002 0.000 1.060 61 E HN 0.244 nan 8.360 nan 0.000 0.402 62 V N 6.419 126.334 119.914 0.003 0.000 2.405 62 V HA -0.003 4.117 4.120 0.000 0.000 0.264 62 V C 1.153 177.254 176.094 0.012 0.000 1.048 62 V CA -0.219 62.087 62.300 0.010 0.000 0.966 62 V CB 0.544 32.373 31.823 0.009 0.000 1.015 62 V HN 0.692 nan 8.190 nan 0.000 0.477 63 I N 3.144 123.728 120.570 0.023 0.000 2.585 63 I HA 0.121 4.291 4.170 0.000 0.000 0.254 63 I C 0.901 177.011 176.117 -0.012 0.000 1.129 63 I CA 0.947 62.251 61.300 0.007 0.000 1.455 63 I CB -0.700 37.305 38.000 0.009 0.000 1.111 63 I HN 0.729 nan 8.210 nan 0.000 0.433 64 N N -0.289 118.417 118.700 0.010 0.000 2.277 64 N HA 0.505 5.245 4.740 0.000 0.000 0.286 64 N C -1.560 173.981 175.510 0.051 0.000 1.140 64 N CA -0.339 52.689 53.050 -0.038 0.000 0.799 64 N CB 2.571 40.901 38.487 -0.260 0.000 1.596 64 N HN -0.233 nan 8.380 nan 0.000 0.473 65 V N 1.824 121.754 119.914 0.027 0.000 2.525 65 V HA 0.379 4.499 4.120 0.000 0.000 0.299 65 V C -1.116 174.999 176.094 0.035 0.000 1.034 65 V CA -0.652 61.678 62.300 0.051 0.000 0.863 65 V CB 1.428 33.276 31.823 0.040 0.000 0.999 65 V HN 0.756 nan 8.190 nan 0.000 0.423 66 D N 3.164 123.596 120.400 0.053 0.000 2.414 66 D HA 0.497 5.137 4.640 0.000 0.000 0.232 66 D C 0.860 177.166 176.300 0.010 0.000 1.070 66 D CA -0.357 53.660 54.000 0.030 0.000 0.839 66 D CB 1.671 42.505 40.800 0.058 0.000 1.079 66 D HN 0.391 nan 8.370 nan 0.000 0.521 67 L N 2.334 123.547 121.223 -0.015 0.000 2.109 67 L HA -0.008 4.332 4.340 0.000 0.000 0.207 67 L C 1.633 178.478 176.870 -0.042 0.000 1.086 67 L CA 0.779 55.590 54.840 -0.047 0.000 0.760 67 L CB -0.102 41.897 42.059 -0.100 0.000 0.910 67 L HN 0.493 nan 8.230 nan 0.000 0.437 68 D N 0.272 120.656 120.400 -0.028 0.000 2.144 68 D HA -0.190 4.450 4.640 0.000 0.000 0.199 68 D C 1.941 178.233 176.300 -0.014 0.000 0.984 68 D CA 1.322 55.309 54.000 -0.022 0.000 0.834 68 D CB 0.259 41.051 40.800 -0.014 0.000 0.955 68 D HN 0.127 nan 8.370 nan 0.000 0.465 69 K N -0.940 119.458 120.400 -0.004 0.000 2.355 69 K HA 0.405 4.725 4.320 0.000 0.000 0.198 69 K C 0.214 176.812 176.600 -0.003 0.000 1.039 69 K CA 0.497 56.784 56.287 0.000 0.000 1.075 69 K CB 0.974 33.482 32.500 0.013 0.000 0.870 69 K HN 0.073 nan 8.250 nan 0.000 0.540 70 A N 1.276 124.093 122.820 -0.005 0.000 2.578 70 A HA -0.135 4.185 4.320 0.000 0.000 0.298 70 A C -0.245 177.338 177.584 -0.001 0.000 1.472 70 A CA 0.487 52.520 52.037 -0.007 0.000 0.734 70 A CB -1.920 17.071 19.000 -0.015 0.000 1.091 70 A HN 0.069 nan 8.150 nan 0.000 0.426 71 V N 1.016 120.938 119.914 0.013 0.000 3.114 71 V HA 0.824 4.944 4.120 0.000 0.000 0.308 71 V C 0.128 176.247 176.094 0.041 0.000 1.168 71 V CA -0.127 62.174 62.300 0.003 0.000 1.015 71 V CB 2.381 34.192 31.823 -0.020 0.000 1.050 71 V HN 1.171 nan 8.190 nan 0.000 0.433 72 I N -0.370 120.203 120.570 0.006 0.000 2.689 72 I HA 0.735 4.905 4.170 0.000 0.000 0.299 72 I C -1.206 174.909 176.117 -0.004 0.000 1.059 72 I CA -0.670 60.669 61.300 0.065 0.000 1.055 72 I CB 2.310 40.327 38.000 0.029 0.000 1.243 72 I HN 0.594 nan 8.210 nan 0.000 0.425 73 H N 4.174 123.216 119.070 -0.047 0.000 2.488 73 H HA 0.648 5.204 4.556 0.000 0.000 0.322 73 H C -0.555 174.735 175.328 -0.063 0.000 1.078 73 H CA -0.542 55.468 56.048 -0.063 0.000 1.260 73 H CB 1.886 31.616 29.762 -0.053 0.000 1.425 73 H HN 0.430 nan 8.280 nan 0.000 0.471 74 V N 2.645 122.548 119.914 -0.018 0.000 2.630 74 V HA 0.127 4.247 4.120 0.000 0.000 0.305 74 V C 0.460 176.533 176.094 -0.034 0.000 1.046 74 V CA -1.002 61.281 62.300 -0.029 0.000 0.934 74 V CB 1.875 33.662 31.823 -0.061 0.000 1.003 74 V HN 0.782 nan 8.190 nan 0.000 0.451 75 E N 2.736 122.927 120.200 -0.015 0.000 2.415 75 E HA 0.035 4.385 4.350 0.000 0.000 0.263 75 E C 0.192 176.780 176.600 -0.021 0.000 0.995 75 E CA 0.538 56.931 56.400 -0.011 0.000 0.915 75 E CB 0.216 29.916 29.700 -0.001 0.000 0.951 75 E HN 0.747 nan 8.360 nan 0.000 0.449 76 D N 1.402 121.791 120.400 -0.017 0.000 2.495 76 D HA -0.187 4.453 4.640 0.000 0.000 0.175 76 D C -0.290 175.989 176.300 -0.035 0.000 1.040 76 D CA 1.043 55.039 54.000 -0.006 0.000 1.049 76 D CB -0.964 39.847 40.800 0.019 0.000 1.105 76 D HN 0.292 nan 8.370 nan 0.000 0.457 77 V N 2.642 122.473 119.914 -0.137 0.000 2.302 77 V HA 0.288 4.408 4.120 0.000 0.000 0.244 77 V C 1.098 176.968 176.094 -0.375 0.000 1.160 77 V CA 1.150 63.202 62.300 -0.413 0.000 1.127 77 V CB 0.130 31.628 31.823 -0.542 0.000 1.253 77 V HN 0.367 nan 8.190 nan 0.000 0.496 78 T N 2.581 117.028 114.554 -0.179 0.000 2.773 78 T HA 0.842 5.192 4.350 0.000 0.000 0.278 78 T C -0.723 174.010 174.700 0.054 0.000 1.011 78 T CA -0.914 61.148 62.100 -0.063 0.000 1.014 78 T CB 2.042 70.912 68.868 0.002 0.000 1.293 78 T HN 0.179 nan 8.240 nan 0.000 0.554 79 L N 0.296 121.551 121.223 0.052 0.000 2.371 79 L HA 0.622 4.962 4.340 0.000 0.000 0.262 79 L C -0.804 176.099 176.870 0.056 0.000 1.006 79 L CA -1.084 53.805 54.840 0.081 0.000 0.818 79 L CB 2.442 44.540 42.059 0.065 0.000 1.354 79 L HN 0.903 nan 8.230 nan 0.000 0.415 80 E N 2.821 123.053 120.200 0.055 0.000 2.115 80 E HA 0.285 4.635 4.350 0.000 0.000 0.282 80 E C -0.876 175.742 176.600 0.030 0.000 0.987 80 E CA -0.458 55.965 56.400 0.038 0.000 0.797 80 E CB 1.020 30.741 29.700 0.035 0.000 1.086 80 E HN 0.293 nan 8.360 nan 0.000 0.397 81 K N 2.441 122.856 120.400 0.025 0.000 2.140 81 K HA 0.152 4.472 4.320 0.000 0.000 0.237 81 K C 0.952 177.562 176.600 0.017 0.000 1.045 81 K CA -0.029 56.270 56.287 0.020 0.000 0.896 81 K CB 0.575 33.085 32.500 0.017 0.000 1.122 81 K HN 0.566 nan 8.250 nan 0.000 0.503 82 T N 1.342 115.904 114.554 0.014 0.000 2.674 82 T HA -0.179 4.171 4.350 0.000 0.000 0.265 82 T C 1.390 176.096 174.700 0.010 0.000 1.039 82 T CA 2.174 64.281 62.100 0.011 0.000 1.150 82 T CB -0.444 68.430 68.868 0.010 0.000 0.864 82 T HN 0.774 nan 8.240 nan 0.000 0.427 83 D N 0.126 120.532 120.400 0.010 0.000 2.264 83 D HA 0.167 4.808 4.640 0.000 0.000 0.208 83 D C 1.544 177.850 176.300 0.010 0.000 0.966 83 D CA 1.170 55.175 54.000 0.009 0.000 0.864 83 D CB -0.264 40.541 40.800 0.008 0.000 0.933 83 D HN 0.515 nan 8.370 nan 0.000 0.499 84 G N 0.087 108.894 108.800 0.012 0.000 2.428 84 G HA2 -0.272 3.688 3.960 0.000 0.000 0.199 84 G HA3 -0.272 3.688 3.960 0.000 0.000 0.199 84 G C -0.009 174.900 174.900 0.015 0.000 1.005 84 G CA -0.089 45.019 45.100 0.013 0.000 0.671 84 G HN 0.491 nan 8.290 nan 0.000 0.485 85 E N 1.575 121.783 120.200 0.014 0.000 2.606 85 E HA 0.176 4.526 4.350 0.000 0.000 0.248 85 E C 0.034 176.644 176.600 0.018 0.000 1.005 85 E CA 0.184 56.592 56.400 0.014 0.000 0.946 85 E CB 0.129 29.836 29.700 0.012 0.000 0.928 85 E HN 0.436 nan 8.360 nan 0.000 0.494 86 E N 4.782 124.994 120.200 0.019 0.000 1.893 86 E HA 0.111 4.461 4.350 0.000 0.000 0.269 86 E C -0.281 176.332 176.600 0.023 0.000 1.129 86 E CA -0.631 55.783 56.400 0.024 0.000 0.904 86 E CB 0.461 30.176 29.700 0.025 0.000 1.077 86 E HN 0.424 nan 8.360 nan 0.000 0.407 87 V N 2.454 122.383 119.914 0.025 0.000 2.953 87 V HA 0.555 4.675 4.120 0.000 0.000 0.304 87 V C -2.147 173.961 176.094 0.024 0.000 1.073 87 V CA -1.945 60.372 62.300 0.028 0.000 1.064 87 V CB 0.899 32.740 31.823 0.030 0.000 1.047 87 V HN 0.504 nan 8.190 nan 0.000 0.478 88 P HA 0.332 nan 4.420 nan 0.000 0.278 88 P C -1.135 176.119 177.300 -0.078 0.000 1.238 88 P CA -0.463 62.646 63.100 0.015 0.000 0.794 88 P CB 1.229 33.049 31.700 0.200 0.000 0.955 89 R N 4.340 124.721 120.500 -0.199 0.000 2.229 89 R HA 0.475 4.815 4.340 0.000 0.000 0.332 89 R C -2.519 173.573 176.300 -0.347 0.000 0.989 89 R CA -2.471 53.489 56.100 -0.234 0.000 0.842 89 R CB -0.499 29.648 30.300 -0.255 0.000 1.119 89 R HN 0.287 nan 8.270 nan 0.000 0.456 90 P HA 0.066 nan 4.420 nan 0.000 0.267 90 P C -0.915 176.246 177.300 -0.230 0.000 1.200 90 P CA 0.117 62.993 63.100 -0.374 0.000 0.772 90 P CB 0.566 32.126 31.700 -0.232 0.000 0.855 91 L N 1.479 122.582 121.223 -0.199 0.000 2.371 91 L HA 0.451 4.791 4.340 0.000 0.000 0.262 91 L C 0.010 176.840 176.870 -0.067 0.000 1.006 91 L CA -0.852 53.920 54.840 -0.113 0.000 0.818 91 L CB 2.229 44.220 42.059 -0.113 0.000 1.354 91 L HN 0.294 nan 8.230 nan 0.000 0.415 92 D N 0.502 120.880 120.400 -0.037 0.000 2.225 92 D HA 0.084 4.724 4.640 0.000 0.000 0.248 92 D C 1.034 177.325 176.300 -0.014 0.000 1.096 92 D CA -0.167 53.820 54.000 -0.021 0.000 0.863 92 D CB 2.166 42.959 40.800 -0.012 0.000 1.156 92 D HN 0.740 nan 8.370 nan 0.000 0.450 93 T N 0.196 114.744 114.554 -0.010 0.000 2.996 93 T HA -0.178 4.172 4.350 0.000 0.000 0.271 93 T C 1.733 176.432 174.700 -0.001 0.000 1.126 93 T CA 1.228 63.325 62.100 -0.005 0.000 1.103 93 T CB 0.041 68.909 68.868 0.000 0.000 0.870 93 T HN 0.228 nan 8.240 nan 0.000 0.528 94 S N 1.729 117.428 115.700 -0.001 0.000 2.428 94 S HA -0.016 4.454 4.470 0.000 0.000 0.230 94 S C 1.368 175.971 174.600 0.004 0.000 1.014 94 S CA 0.488 58.689 58.200 0.002 0.000 0.957 94 S CB -0.537 62.664 63.200 0.001 0.000 0.784 94 S HN 0.542 nan 8.310 nan 0.000 0.499 95 N N 0.997 119.700 118.700 0.005 0.000 2.327 95 N HA 0.297 5.037 4.740 0.000 0.000 0.231 95 N C -0.927 174.590 175.510 0.012 0.000 1.130 95 N CA 0.087 53.143 53.050 0.011 0.000 0.845 95 N CB 0.939 39.436 38.487 0.017 0.000 1.073 95 N HN 0.163 nan 8.380 nan 0.000 0.496 96 V N -0.035 119.884 119.914 0.007 0.000 3.049 96 V HA 0.468 4.588 4.120 0.000 0.000 0.309 96 V C -0.715 175.383 176.094 0.007 0.000 1.148 96 V CA -0.984 61.320 62.300 0.007 0.000 0.990 96 V CB 3.553 35.375 31.823 -0.001 0.000 1.039 96 V HN 0.056 nan 8.190 nan 0.000 0.430 97 R N 2.406 122.911 120.500 0.008 0.000 2.575 97 R HA 0.702 5.042 4.340 0.000 0.000 0.293 97 R C -1.793 174.511 176.300 0.007 0.000 0.983 97 R CA -0.441 55.664 56.100 0.008 0.000 0.887 97 R CB 2.068 32.376 30.300 0.012 0.000 1.184 97 R HN 0.511 nan 8.270 nan 0.000 0.445 98 V N 4.083 123.999 119.914 0.003 0.000 2.488 98 V HA 0.123 4.243 4.120 0.000 0.000 0.277 98 V C 1.296 177.395 176.094 0.008 0.000 1.046 98 V CA 0.124 62.425 62.300 0.000 0.000 0.986 98 V CB 1.148 32.965 31.823 -0.011 0.000 0.989 98 V HN 1.033 nan 8.190 nan 0.000 0.475 99 T N -0.418 114.142 114.554 0.010 0.000 2.985 99 T HA 0.250 4.600 4.350 0.000 0.000 0.254 99 T C 0.101 174.812 174.700 0.019 0.000 1.021 99 T CA 0.121 62.231 62.100 0.017 0.000 0.957 99 T CB 0.212 69.089 68.868 0.016 0.000 1.047 99 T HN 0.620 nan 8.240 nan 0.000 0.511 100 D N -0.389 120.019 120.400 0.012 0.000 2.803 100 D HA 0.547 5.187 4.640 0.000 0.000 0.218 100 D C -1.495 174.804 176.300 -0.002 0.000 1.245 100 D CA -0.627 53.381 54.000 0.013 0.000 0.821 100 D CB 1.667 42.476 40.800 0.014 0.000 1.626 100 D HN 0.134 nan 8.370 nan 0.000 0.487 101 L N 1.640 122.859 121.223 -0.006 0.000 2.322 101 L HA 0.514 4.854 4.340 0.000 0.000 0.269 101 L C -0.303 176.555 176.870 -0.020 0.000 1.012 101 L CA -0.921 53.901 54.840 -0.031 0.000 0.815 101 L CB 1.624 43.636 42.059 -0.078 0.000 1.295 101 L HN 0.418 nan 8.230 nan 0.000 0.438 102 D N 2.599 122.982 120.400 -0.027 0.000 2.443 102 D HA 0.236 4.876 4.640 0.000 0.000 0.221 102 D C -0.229 176.056 176.300 -0.025 0.000 1.097 102 D CA -0.244 53.745 54.000 -0.018 0.000 0.865 102 D CB 1.076 41.866 40.800 -0.016 0.000 1.034 102 D HN 0.427 nan 8.370 nan 0.000 0.511 103 L N 3.566 124.780 121.223 -0.015 0.000 2.978 103 L HA 0.212 4.552 4.340 0.000 0.000 0.239 103 L C 1.713 178.580 176.870 -0.005 0.000 1.293 103 L CA -0.264 54.568 54.840 -0.014 0.000 1.085 103 L CB 0.185 42.244 42.059 0.000 0.000 1.432 103 L HN 0.308 nan 8.230 nan 0.000 0.512 104 E N 0.222 120.418 120.200 -0.007 0.000 2.077 104 E HA -0.173 4.177 4.350 0.000 0.000 0.193 104 E C 0.573 177.170 176.600 -0.005 0.000 0.989 104 E CA 0.827 57.224 56.400 -0.004 0.000 0.800 104 E CB 0.158 29.855 29.700 -0.005 0.000 0.746 104 E HN 0.369 nan 8.360 nan 0.000 0.452 105 D N 0.315 120.708 120.400 -0.011 0.000 2.425 105 D HA -0.040 4.600 4.640 0.000 0.000 0.247 105 D C 0.458 176.752 176.300 -0.010 0.000 1.147 105 D CA 0.258 54.250 54.000 -0.013 0.000 0.879 105 D CB 0.983 41.771 40.800 -0.020 0.000 1.179 105 D HN 0.013 nan 8.370 nan 0.000 0.456 106 E N 2.847 123.043 120.200 -0.007 0.000 2.028 106 E HA -0.158 4.192 4.350 0.000 0.000 0.191 106 E C 1.656 178.253 176.600 -0.005 0.000 0.988 106 E CA 0.985 57.384 56.400 -0.002 0.000 0.799 106 E CB 0.044 29.744 29.700 -0.000 0.000 0.755 106 E HN 0.479 nan 8.360 nan 0.000 0.447 107 K N 0.830 121.224 120.400 -0.011 0.000 2.074 107 K HA -0.196 4.124 4.320 0.000 0.000 0.209 107 K C 2.323 178.909 176.600 -0.024 0.000 1.048 107 K CA 1.322 57.599 56.287 -0.016 0.000 0.926 107 K CB -0.197 32.291 32.500 -0.020 0.000 0.713 107 K HN 0.021 nan 8.250 nan 0.000 0.444 108 R N 1.568 122.048 120.500 -0.033 0.000 2.070 108 R HA -0.198 4.142 4.340 0.000 0.000 0.233 108 R C 2.290 178.562 176.300 -0.047 0.000 1.137 108 R CA 1.910 57.980 56.100 -0.051 0.000 0.945 108 R CB -0.155 30.110 30.300 -0.059 0.000 0.845 108 R HN 0.270 nan 8.270 nan 0.000 0.430 109 E N -0.192 119.992 120.200 -0.028 0.000 2.097 109 E HA -0.233 4.117 4.350 0.000 0.000 0.196 109 E C 1.734 178.352 176.600 0.030 0.000 1.000 109 E CA 1.396 57.796 56.400 -0.000 0.000 0.804 109 E CB -0.121 29.593 29.700 0.023 0.000 0.740 109 E HN 0.484 nan 8.360 nan 0.000 0.454 110 A N 1.309 124.140 122.820 0.018 0.000 1.858 110 A HA -0.180 4.140 4.320 0.000 0.000 0.216 110 A C 2.209 179.807 177.584 0.024 0.000 1.190 110 A CA 1.615 53.667 52.037 0.024 0.000 0.617 110 A CB -0.549 18.458 19.000 0.012 0.000 0.827 110 A HN 0.201 nan 8.150 nan 0.000 0.443 111 R N -0.650 119.851 120.500 0.002 0.000 2.105 111 R HA -0.078 4.262 4.340 0.000 0.000 0.239 111 R C 2.084 178.388 176.300 0.005 0.000 1.135 111 R CA 1.351 57.449 56.100 -0.003 0.000 0.967 111 R CB -0.521 29.764 30.300 -0.025 0.000 0.861 111 R HN 0.534 nan 8.270 nan 0.000 0.442 112 L N 0.499 121.718 121.223 -0.007 0.000 2.017 112 L HA -0.211 4.129 4.340 0.000 0.000 0.208 112 L C 2.154 179.121 176.870 0.162 0.000 1.073 112 L CA 1.597 56.432 54.840 -0.008 0.000 0.745 112 L CB -0.366 41.567 42.059 -0.209 0.000 0.894 112 L HN 0.270 nan 8.230 nan 0.000 0.432 113 E N -0.265 120.054 120.200 0.198 0.000 2.152 113 E HA -0.084 4.266 4.350 0.000 0.000 0.192 113 E C 1.057 177.712 176.600 0.091 0.000 0.983 113 E CA 0.619 57.128 56.400 0.181 0.000 0.818 113 E CB -0.013 29.772 29.700 0.142 0.000 0.758 113 E HN 0.453 nan 8.360 nan 0.000 0.467 114 S N 1.321 117.059 115.700 0.063 0.000 2.560 114 S HA -0.062 4.408 4.470 0.000 0.000 0.284 114 S C 0.958 175.582 174.600 0.039 0.000 1.327 114 S CA -0.028 58.195 58.200 0.038 0.000 1.055 114 S CB 1.167 64.383 63.200 0.026 0.000 0.868 114 S HN 0.339 nan 8.310 nan 0.000 0.506 115 E N 1.280 121.497 120.200 0.029 0.000 2.122 115 E HA -0.071 4.279 4.350 0.000 0.000 0.190 115 E C 0.529 177.141 176.600 0.021 0.000 0.977 115 E CA 0.538 56.954 56.400 0.026 0.000 0.820 115 E CB -0.284 29.428 29.700 0.019 0.000 0.770 115 E HN 0.641 nan 8.360 nan 0.000 0.462 116 D N 0.880 121.290 120.400 0.016 0.000 2.371 116 D HA 0.023 4.663 4.640 0.000 0.000 0.221 116 D C -0.330 175.977 176.300 0.012 0.000 0.986 116 D CA 0.776 54.784 54.000 0.013 0.000 0.899 116 D CB 0.072 40.878 40.800 0.011 0.000 0.902 116 D HN 0.200 nan 8.370 nan 0.000 0.530 117 D N -0.425 119.983 120.400 0.014 0.000 2.879 117 D HA 0.138 4.778 4.640 0.000 0.000 0.236 117 D C -0.613 175.692 176.300 0.008 0.000 1.171 117 D CA -0.334 53.672 54.000 0.009 0.000 0.868 117 D CB 2.138 42.941 40.800 0.006 0.000 1.598 117 D HN -0.081 nan 8.370 nan 0.000 0.497 118 S N 0.893 116.595 115.700 0.003 0.000 2.616 118 S HA 0.875 5.345 4.470 0.000 0.000 0.277 118 S C -0.112 174.477 174.600 -0.019 0.000 1.234 118 S CA -0.619 57.580 58.200 -0.003 0.000 1.028 118 S CB 2.147 65.347 63.200 -0.000 0.000 0.988 118 S HN 0.564 nan 8.310 nan 0.000 0.522 119 A N 0.000 122.800 122.820 -0.033 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 119 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486