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 2zl0_1_E DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.284 176.300 -0.027 0.000 2.045 20 D CA 0.000 54.001 54.000 0.002 0.000 0.868 20 D CB 0.000 40.823 40.800 0.038 0.000 0.688 21 I N 1.760 122.277 120.570 -0.088 0.000 2.927 21 I HA 0.016 4.186 4.170 0.000 0.000 0.268 21 I C 0.833 176.854 176.117 -0.160 0.000 1.153 21 I CA 0.092 61.291 61.300 -0.168 0.000 1.459 21 I CB 0.068 37.890 38.000 -0.296 0.000 1.149 21 I HN 0.485 nan 8.210 nan 0.000 0.443 22 Y N 1.339 121.636 120.300 -0.005 0.000 2.403 22 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 22 Y C 2.927 178.832 175.900 0.007 0.000 1.143 22 Y CA 1.431 59.531 58.100 0.000 0.000 1.257 22 Y CB -0.649 37.813 38.460 0.003 0.000 0.984 22 Y HN 0.310 nan 8.280 nan 0.000 0.550 23 S N -0.640 115.134 115.700 0.123 0.000 2.395 23 S HA -0.095 4.375 4.470 0.000 0.000 0.225 23 S C 2.122 176.755 174.600 0.056 0.000 1.027 23 S CA 0.280 58.522 58.200 0.071 0.000 0.965 23 S CB -0.225 62.993 63.200 0.030 0.000 0.812 23 S HN 0.222 nan 8.310 nan 0.000 0.482 24 R N 1.579 122.096 120.500 0.028 0.000 2.091 24 R HA 0.067 4.407 4.340 0.000 0.000 0.238 24 R C 2.172 178.493 176.300 0.036 0.000 1.136 24 R CA 1.382 57.493 56.100 0.019 0.000 0.959 24 R CB -1.179 29.113 30.300 -0.013 0.000 0.856 24 R HN 0.513 nan 8.270 nan 0.000 0.437 25 L N 0.362 121.607 121.223 0.036 0.000 2.141 25 L HA -0.185 4.155 4.340 0.000 0.000 0.209 25 L C 2.359 179.288 176.870 0.098 0.000 1.094 25 L CA 0.486 55.357 54.840 0.052 0.000 0.763 25 L CB -0.364 41.721 42.059 0.043 0.000 0.908 25 L HN 0.154 nan 8.230 nan 0.000 0.437 26 L N 0.257 121.552 121.223 0.120 0.000 2.275 26 L HA -0.187 4.153 4.340 0.000 0.000 0.215 26 L C 2.374 179.352 176.870 0.180 0.000 1.119 26 L CA 1.579 56.516 54.840 0.162 0.000 0.790 26 L CB -0.571 41.584 42.059 0.160 0.000 0.919 26 L HN 0.113 nan 8.230 nan 0.000 0.443 27 K N -0.955 119.527 120.400 0.137 0.000 2.283 27 K HA -0.122 4.198 4.320 0.000 0.000 0.202 27 K C 0.576 177.235 176.600 0.099 0.000 1.048 27 K CA 1.227 57.590 56.287 0.128 0.000 0.948 27 K CB 0.067 32.620 32.500 0.089 0.000 0.742 27 K HN 0.362 nan 8.250 nan 0.000 0.458 28 D N 0.734 121.190 120.400 0.093 0.000 2.427 28 D HA 0.080 4.720 4.640 0.000 0.000 0.224 28 D C -0.565 175.794 176.300 0.099 0.000 1.157 28 D CA 0.018 54.066 54.000 0.081 0.000 0.828 28 D CB 0.402 41.245 40.800 0.071 0.000 0.974 28 D HN 0.142 nan 8.370 nan 0.000 0.498 29 R N 0.189 120.755 120.500 0.111 0.000 3.525 29 R HA -0.163 4.177 4.340 0.000 0.000 0.276 29 R C -0.258 176.132 176.300 0.150 0.000 1.116 29 R CA 0.497 56.665 56.100 0.113 0.000 0.745 29 R CB -2.086 28.257 30.300 0.071 0.000 1.185 29 R HN 0.297 nan 8.270 nan 0.000 0.454 30 I N 1.414 122.092 120.570 0.180 0.000 2.354 30 I HA 0.254 4.424 4.170 0.000 0.000 0.286 30 I C 0.501 176.757 176.117 0.232 0.000 1.007 30 I CA -1.071 60.381 61.300 0.253 0.000 1.167 30 I CB 1.692 39.824 38.000 0.219 0.000 1.320 30 I HN -0.084 nan 8.210 nan 0.000 0.458 31 V N 5.192 125.256 119.914 0.250 0.000 2.417 31 V HA 0.549 4.669 4.120 0.000 0.000 0.291 31 V C -0.707 175.522 176.094 0.224 0.000 1.024 31 V CA -0.802 61.616 62.300 0.197 0.000 0.861 31 V CB 1.778 33.690 31.823 0.148 0.000 0.985 31 V HN 0.455 nan 8.190 nan 0.000 0.436 32 L N 5.786 127.109 121.223 0.167 0.000 2.282 32 L HA 0.617 4.957 4.340 0.000 0.000 0.288 32 L C -0.424 176.484 176.870 0.065 0.000 1.033 32 L CA -0.388 54.540 54.840 0.146 0.000 0.807 32 L CB 1.371 43.509 42.059 0.132 0.000 1.209 32 L HN 0.834 nan 8.230 nan 0.000 0.423 33 L N 4.507 125.781 121.223 0.085 0.000 2.313 33 L HA 0.572 4.912 4.340 0.000 0.000 0.273 33 L C -0.466 176.428 176.870 0.040 0.000 1.028 33 L CA 0.249 55.117 54.840 0.046 0.000 0.871 33 L CB 1.046 43.141 42.059 0.060 0.000 1.242 33 L HN 0.569 nan 8.230 nan 0.000 0.434 34 S N 3.803 119.506 115.700 0.004 0.000 2.473 34 S HA 0.938 5.408 4.470 0.000 0.000 0.307 34 S C 0.063 174.661 174.600 -0.003 0.000 1.094 34 S CA 0.398 58.603 58.200 0.009 0.000 1.070 34 S CB 0.842 64.044 63.200 0.004 0.000 1.019 34 S HN 1.703 nan 8.310 nan 0.000 0.480 35 G N 3.526 112.332 108.800 0.010 0.000 2.627 35 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 35 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 35 G C -1.025 173.878 174.900 0.006 0.000 1.331 35 G CA -0.712 44.392 45.100 0.006 0.000 0.891 35 G HN 0.757 nan 8.290 nan 0.000 0.539 36 E N -0.440 119.763 120.200 0.004 0.000 2.437 36 E HA 0.314 4.664 4.350 0.000 0.000 0.263 36 E C 0.585 177.187 176.600 0.003 0.000 1.030 36 E CA 0.282 56.685 56.400 0.004 0.000 0.934 36 E CB 0.636 30.339 29.700 0.005 0.000 0.943 36 E HN 0.470 nan 8.360 nan 0.000 0.444 37 I N 3.059 123.633 120.570 0.005 0.000 2.377 37 I HA 0.189 4.359 4.170 0.000 0.000 0.293 37 I C 0.006 176.126 176.117 0.005 0.000 0.987 37 I CA -0.621 60.684 61.300 0.008 0.000 1.185 37 I CB 1.116 39.124 38.000 0.014 0.000 1.341 37 I HN 0.489 nan 8.210 nan 0.000 0.455 38 N N 2.668 121.370 118.700 0.004 0.000 3.020 38 N HA 0.236 4.976 4.740 0.000 0.000 0.248 38 N C -0.222 175.290 175.510 0.003 0.000 1.480 38 N CA -0.763 52.289 53.050 0.002 0.000 0.874 38 N CB 0.495 38.981 38.487 -0.000 0.000 1.433 38 N HN 0.232 nan 8.380 nan 0.000 0.530 39 D N -0.193 120.207 120.400 0.001 0.000 2.157 39 D HA -0.221 4.419 4.640 0.000 0.000 0.191 39 D C 1.426 177.726 176.300 0.000 0.000 1.004 39 D CA 1.970 55.971 54.000 0.001 0.000 0.854 39 D CB -0.330 40.468 40.800 -0.002 0.000 0.936 39 D HN 0.519 nan 8.370 nan 0.000 0.446 40 S N -0.574 115.125 115.700 -0.002 0.000 2.353 40 S HA -0.142 4.328 4.470 0.000 0.000 0.222 40 S C 2.161 176.758 174.600 -0.006 0.000 1.035 40 S CA 1.203 59.400 58.200 -0.005 0.000 1.025 40 S CB -0.399 62.797 63.200 -0.007 0.000 0.902 40 S HN 0.081 nan 8.310 nan 0.000 0.440 41 V N 1.994 121.904 119.914 -0.006 0.000 2.287 41 V HA -0.160 3.960 4.120 0.000 0.000 0.248 41 V C 2.769 178.865 176.094 0.003 0.000 1.053 41 V CA 1.910 64.205 62.300 -0.007 0.000 1.027 41 V CB -1.229 30.590 31.823 -0.006 0.000 0.646 41 V HN 0.617 nan 8.190 nan 0.000 0.447 42 A N -1.193 121.634 122.820 0.011 0.000 2.015 42 A HA -0.183 4.137 4.320 0.000 0.000 0.219 42 A C 2.509 180.106 177.584 0.022 0.000 1.163 42 A CA 1.901 53.952 52.037 0.023 0.000 0.646 42 A CB -0.554 18.462 19.000 0.025 0.000 0.806 42 A HN 0.483 nan 8.150 nan 0.000 0.448 43 S N 0.203 115.911 115.700 0.013 0.000 2.387 43 S HA -0.135 4.335 4.470 0.000 0.000 0.226 43 S C 2.330 176.940 174.600 0.016 0.000 1.026 43 S CA 1.881 60.089 58.200 0.013 0.000 0.972 43 S CB -0.458 62.745 63.200 0.005 0.000 0.814 43 S HN 0.850 nan 8.310 nan 0.000 0.477 44 S N 1.627 117.332 115.700 0.009 0.000 2.368 44 S HA -0.012 4.458 4.470 0.000 0.000 0.224 44 S C 1.820 176.435 174.600 0.025 0.000 1.029 44 S CA 0.876 59.080 58.200 0.006 0.000 0.988 44 S CB -0.609 62.583 63.200 -0.014 0.000 0.838 44 S HN 0.455 nan 8.310 nan 0.000 0.462 45 I N 1.958 122.546 120.570 0.030 0.000 2.252 45 I HA -0.048 4.122 4.170 0.000 0.000 0.245 45 I C 2.570 178.727 176.117 0.066 0.000 1.102 45 I CA 0.643 61.973 61.300 0.050 0.000 1.385 45 I CB -1.597 36.434 38.000 0.050 0.000 1.064 45 I HN 0.218 nan 8.210 nan 0.000 0.414 46 V N 1.384 121.333 119.914 0.058 0.000 2.358 46 V HA -0.227 3.893 4.120 0.000 0.000 0.246 46 V C 2.831 178.974 176.094 0.080 0.000 1.047 46 V CA 1.681 64.020 62.300 0.066 0.000 1.035 46 V CB -1.070 30.779 31.823 0.044 0.000 0.658 46 V HN 0.440 nan 8.190 nan 0.000 0.452 47 A N -0.609 122.253 122.820 0.069 0.000 1.858 47 A HA -0.303 4.017 4.320 0.000 0.000 0.216 47 A C 2.163 179.827 177.584 0.133 0.000 1.190 47 A CA 2.027 54.113 52.037 0.082 0.000 0.617 47 A CB -0.552 18.474 19.000 0.044 0.000 0.827 47 A HN 0.615 nan 8.150 nan 0.000 0.443 48 Q N -0.459 119.414 119.800 0.122 0.000 2.135 48 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 48 Q C 2.082 178.213 176.000 0.219 0.000 0.981 48 Q CA 1.419 57.335 55.803 0.187 0.000 0.856 48 Q CB -0.360 28.460 28.738 0.137 0.000 0.902 48 Q HN 0.694 nan 8.270 nan 0.000 0.425 49 L N 0.048 121.361 121.223 0.149 0.000 2.044 49 L HA -0.177 4.163 4.340 0.000 0.000 0.205 49 L C 2.305 179.243 176.870 0.113 0.000 1.075 49 L CA 0.891 55.803 54.840 0.119 0.000 0.747 49 L CB -0.435 41.684 42.059 0.100 0.000 0.903 49 L HN 0.252 nan 8.230 nan 0.000 0.435 50 L N -0.984 120.321 121.223 0.137 0.000 2.079 50 L HA -0.261 4.079 4.340 0.000 0.000 0.210 50 L C 2.603 179.546 176.870 0.121 0.000 1.081 50 L CA 1.305 56.222 54.840 0.129 0.000 0.752 50 L CB -0.581 41.566 42.059 0.146 0.000 0.896 50 L HN 0.210 nan 8.230 nan 0.000 0.433 51 F N 0.846 120.821 119.950 0.042 0.000 2.075 51 F HA -0.209 4.318 4.527 0.000 0.000 0.297 51 F C 2.215 178.033 175.800 0.030 0.000 1.113 51 F CA 1.494 59.515 58.000 0.034 0.000 1.218 51 F CB -0.402 38.619 39.000 0.035 0.000 0.984 51 F HN -0.152 nan 8.300 nan 0.000 0.472 52 L N 0.367 121.422 121.223 -0.281 0.000 2.081 52 L HA -0.259 4.081 4.340 0.000 0.000 0.212 52 L C 2.556 179.261 176.870 -0.275 0.000 1.080 52 L CA 2.118 56.747 54.840 -0.352 0.000 0.754 52 L CB -0.951 41.073 42.059 -0.058 0.000 0.893 52 L HN 0.365 nan 8.230 nan 0.000 0.433 53 E N 0.417 120.523 120.200 -0.157 0.000 2.150 53 E HA -0.189 4.161 4.350 0.000 0.000 0.193 53 E C 2.141 178.654 176.600 -0.144 0.000 0.985 53 E CA 0.971 57.299 56.400 -0.119 0.000 0.814 53 E CB 0.043 29.699 29.700 -0.072 0.000 0.752 53 E HN 0.446 nan 8.360 nan 0.000 0.466 54 A N 0.396 123.112 122.820 -0.174 0.000 2.119 54 A HA -0.109 4.211 4.320 0.000 0.000 0.217 54 A C 1.886 179.340 177.584 -0.217 0.000 1.153 54 A CA 1.279 53.230 52.037 -0.144 0.000 0.692 54 A CB -0.220 18.736 19.000 -0.074 0.000 0.799 54 A HN 0.245 nan 8.150 nan 0.000 0.458 55 E N -0.395 119.583 120.200 -0.371 0.000 2.140 55 E HA 0.022 4.372 4.350 0.000 0.000 0.191 55 E C -0.551 175.939 176.600 -0.184 0.000 0.973 55 E CA 0.971 57.165 56.400 -0.344 0.000 0.829 55 E CB 0.313 29.683 29.700 -0.550 0.000 0.781 55 E HN 0.404 nan 8.360 nan 0.000 0.466 56 D N -1.556 118.747 120.400 -0.162 0.000 2.251 56 D HA 0.054 4.694 4.640 0.000 0.000 0.210 56 D C -2.525 173.723 176.300 -0.088 0.000 1.304 56 D CA -0.988 52.952 54.000 -0.100 0.000 0.912 56 D CB 1.310 42.063 40.800 -0.077 0.000 1.553 56 D HN -0.122 nan 8.370 nan 0.000 0.526 57 P HA 0.075 nan 4.420 nan 0.000 0.253 57 P C 0.213 177.478 177.300 -0.059 0.000 1.281 57 P CA 0.452 63.508 63.100 -0.073 0.000 0.792 57 P CB 0.533 32.187 31.700 -0.077 0.000 1.193 58 E N -0.370 119.801 120.200 -0.049 0.000 2.279 58 E HA 0.077 4.427 4.350 0.000 0.000 0.199 58 E C 1.086 177.669 176.600 -0.029 0.000 0.893 58 E CA -0.222 56.155 56.400 -0.037 0.000 0.978 58 E CB 0.041 29.722 29.700 -0.032 0.000 0.964 58 E HN 0.155 nan 8.360 nan 0.000 0.486 59 K N 1.039 121.424 120.400 -0.026 0.000 2.415 59 K HA -0.044 4.276 4.320 0.000 0.000 0.263 59 K C -0.232 176.364 176.600 -0.008 0.000 1.121 59 K CA 0.725 57.004 56.287 -0.014 0.000 0.808 59 K CB 0.013 32.506 32.500 -0.012 0.000 1.032 59 K HN -0.075 nan 8.250 nan 0.000 0.507 60 D N -0.595 119.808 120.400 0.006 0.000 2.527 60 D HA 0.455 5.095 4.640 0.000 0.000 0.233 60 D C -0.951 175.364 176.300 0.025 0.000 1.063 60 D CA -0.439 53.570 54.000 0.014 0.000 0.880 60 D CB 1.259 42.076 40.800 0.029 0.000 1.457 60 D HN 0.210 nan 8.370 nan 0.000 0.475 61 I N 0.502 121.086 120.570 0.024 0.000 2.474 61 I HA 0.521 4.691 4.170 0.000 0.000 0.294 61 I C 0.448 176.585 176.117 0.033 0.000 1.005 61 I CA -0.890 60.434 61.300 0.041 0.000 1.113 61 I CB 2.260 40.281 38.000 0.036 0.000 1.289 61 I HN 0.323 nan 8.210 nan 0.000 0.436 62 G N 6.094 114.931 108.800 0.061 0.000 2.522 62 G HA2 0.506 4.466 3.960 0.000 0.000 0.318 62 G HA3 0.506 4.466 3.960 0.000 0.000 0.318 62 G C -1.113 173.773 174.900 -0.022 0.000 1.192 62 G CA -0.346 44.740 45.100 -0.022 0.000 0.988 62 G HN 0.396 nan 8.290 nan 0.000 0.480 63 L N 3.839 125.008 121.223 -0.090 0.000 2.315 63 L HA 0.469 4.809 4.340 0.000 0.000 0.278 63 L C -0.879 175.950 176.870 -0.069 0.000 1.088 63 L CA -1.306 53.529 54.840 -0.008 0.000 0.899 63 L CB -0.508 41.556 42.059 0.009 0.000 1.277 63 L HN 0.460 nan 8.230 nan 0.000 0.431 64 Y N 5.558 125.902 120.300 0.073 0.000 2.531 64 Y HA 0.315 4.865 4.550 0.000 0.000 0.347 64 Y C 0.352 176.288 175.900 0.059 0.000 1.024 64 Y CA 0.000 58.144 58.100 0.073 0.000 1.306 64 Y CB 0.203 38.710 38.460 0.079 0.000 1.149 64 Y HN 0.394 nan 8.280 nan 0.000 0.527 65 I N 4.381 125.034 120.570 0.138 0.000 2.330 65 I HA 0.207 4.377 4.170 0.000 0.000 0.289 65 I C -0.106 176.066 176.117 0.092 0.000 1.001 65 I CA -0.493 60.865 61.300 0.097 0.000 1.193 65 I CB 0.944 38.976 38.000 0.054 0.000 1.345 65 I HN 0.579 nan 8.210 nan 0.000 0.461 66 N N 5.205 123.955 118.700 0.083 0.000 2.762 66 N HA 0.255 4.995 4.740 0.000 0.000 0.252 66 N C -1.532 174.006 175.510 0.046 0.000 1.269 66 N CA 0.047 53.138 53.050 0.068 0.000 0.799 66 N CB 1.393 39.926 38.487 0.078 0.000 1.173 66 N HN 0.592 nan 8.380 nan 0.000 0.516 67 S N 2.305 118.025 115.700 0.034 0.000 2.546 67 S HA 0.614 5.084 4.470 0.000 0.000 0.274 67 S C -2.452 172.149 174.600 0.002 0.000 1.121 67 S CA -1.127 57.085 58.200 0.019 0.000 0.887 67 S CB 1.909 65.121 63.200 0.020 0.000 1.094 67 S HN 0.300 nan 8.310 nan 0.000 0.474 68 P HA 0.324 nan 4.420 nan 0.000 0.261 68 P C 0.791 178.063 177.300 -0.046 0.000 1.268 68 P CA 0.654 63.740 63.100 -0.023 0.000 0.833 68 P CB -0.071 31.629 31.700 -0.001 0.000 1.231 69 G N -1.070 107.712 108.800 -0.031 0.000 2.500 69 G HA2 0.267 4.227 3.960 0.000 0.000 0.209 69 G HA3 0.267 4.227 3.960 0.000 0.000 0.209 69 G C -0.254 174.643 174.900 -0.005 0.000 1.283 69 G CA -0.379 44.702 45.100 -0.031 0.000 0.960 69 G HN 0.585 nan 8.290 nan 0.000 0.528 70 G N -2.689 106.113 108.800 0.003 0.000 2.512 70 G HA2 0.547 4.507 3.960 0.000 0.000 0.181 70 G HA3 0.547 4.507 3.960 0.000 0.000 0.181 70 G C -0.640 174.263 174.900 0.005 0.000 1.173 70 G CA 0.665 45.770 45.100 0.008 0.000 0.988 70 G HN 1.847 nan 8.290 nan 0.000 0.485 71 V N 2.633 122.546 119.914 -0.001 0.000 2.479 71 V HA 0.190 4.310 4.120 0.000 0.000 0.281 71 V C 1.939 178.021 176.094 -0.021 0.000 1.031 71 V CA 0.141 62.436 62.300 -0.009 0.000 1.038 71 V CB 0.523 32.341 31.823 -0.007 0.000 0.981 71 V HN 0.586 nan 8.190 nan 0.000 0.478 72 I N 4.056 124.604 120.570 -0.036 0.000 2.069 72 I HA -0.265 3.905 4.170 0.000 0.000 0.237 72 I C 2.712 178.792 176.117 -0.061 0.000 1.053 72 I CA 2.154 63.411 61.300 -0.073 0.000 1.311 72 I CB -0.698 37.250 38.000 -0.087 0.000 1.030 72 I HN 0.892 nan 8.210 nan 0.000 0.398 73 T N -1.924 112.606 114.554 -0.040 0.000 2.822 73 T HA -0.170 4.180 4.350 0.000 0.000 0.270 73 T C 1.906 176.604 174.700 -0.003 0.000 1.064 73 T CA 1.761 63.848 62.100 -0.021 0.000 1.131 73 T CB -0.565 68.293 68.868 -0.017 0.000 0.858 73 T HN 0.236 nan 8.240 nan 0.000 0.483 74 S N 1.361 117.059 115.700 -0.003 0.000 2.355 74 S HA 0.103 4.573 4.470 0.000 0.000 0.222 74 S C 2.462 177.080 174.600 0.030 0.000 1.031 74 S CA 1.001 59.207 58.200 0.010 0.000 0.993 74 S CB -1.078 62.126 63.200 0.006 0.000 0.859 74 S HN 0.775 nan 8.310 nan 0.000 0.453 75 G N 2.037 110.849 108.800 0.021 0.000 2.433 75 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 75 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 75 G C 1.295 176.269 174.900 0.122 0.000 1.186 75 G CA 0.605 45.737 45.100 0.054 0.000 0.779 75 G HN 0.428 nan 8.290 nan 0.000 0.543 76 L N 0.877 122.150 121.223 0.084 0.000 2.129 76 L HA -0.154 4.186 4.340 0.000 0.000 0.212 76 L C 3.063 180.046 176.870 0.190 0.000 1.087 76 L CA 1.320 56.283 54.840 0.205 0.000 0.757 76 L CB -0.487 41.638 42.059 0.111 0.000 0.896 76 L HN 0.371 nan 8.230 nan 0.000 0.434 77 S N 0.356 116.115 115.700 0.099 0.000 2.356 77 S HA -0.132 4.338 4.470 0.000 0.000 0.223 77 S C 1.896 176.540 174.600 0.074 0.000 1.032 77 S CA 1.160 59.393 58.200 0.056 0.000 1.005 77 S CB -0.106 63.112 63.200 0.029 0.000 0.867 77 S HN 0.347 nan 8.310 nan 0.000 0.449 78 I N 0.196 120.834 120.570 0.114 0.000 2.439 78 I HA -0.074 4.096 4.170 0.000 0.000 0.251 78 I C 2.273 178.495 176.117 0.175 0.000 1.139 78 I CA 1.113 62.487 61.300 0.123 0.000 1.438 78 I CB -0.496 37.576 38.000 0.121 0.000 1.085 78 I HN 0.393 nan 8.210 nan 0.000 0.427 79 Y N 2.270 122.635 120.300 0.108 0.000 2.145 79 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 79 Y C 2.013 177.974 175.900 0.103 0.000 1.145 79 Y CA 1.612 59.792 58.100 0.135 0.000 1.148 79 Y CB -0.499 38.126 38.460 0.275 0.000 0.981 79 Y HN 0.154 nan 8.280 nan 0.000 0.507 80 D N -0.885 119.407 120.400 -0.181 0.000 2.269 80 D HA -0.090 4.550 4.640 0.000 0.000 0.208 80 D C 2.012 178.270 176.300 -0.071 0.000 0.963 80 D CA 1.558 55.393 54.000 -0.275 0.000 0.864 80 D CB -0.145 40.551 40.800 -0.174 0.000 0.936 80 D HN 0.410 nan 8.370 nan 0.000 0.505 81 T N 0.413 114.973 114.554 0.009 0.000 2.851 81 T HA -0.028 4.322 4.350 0.000 0.000 0.262 81 T C 2.127 176.890 174.700 0.106 0.000 1.043 81 T CA 0.545 62.711 62.100 0.109 0.000 1.140 81 T CB -0.050 68.873 68.868 0.092 0.000 0.872 81 T HN 0.079 nan 8.240 nan 0.000 0.446 82 M N 1.601 121.236 119.600 0.059 0.000 2.089 82 M HA -0.171 4.309 4.480 0.000 0.000 0.257 82 M C 1.677 177.986 176.300 0.015 0.000 1.071 82 M CA 1.827 57.153 55.300 0.044 0.000 1.096 82 M CB -0.560 32.074 32.600 0.056 0.000 1.330 82 M HN 0.290 nan 8.290 nan 0.000 0.403 83 N N -1.401 117.288 118.700 -0.019 0.000 2.336 83 N HA 0.004 4.744 4.740 0.000 0.000 0.189 83 N C 1.135 176.655 175.510 0.017 0.000 1.113 83 N CA -0.069 52.960 53.050 -0.035 0.000 0.858 83 N CB 0.189 38.612 38.487 -0.107 0.000 0.970 83 N HN 0.200 nan 8.380 nan 0.000 0.471 84 F N 2.406 122.305 119.950 -0.084 0.000 2.387 84 F HA 0.257 4.784 4.527 0.000 0.000 0.294 84 F C 0.908 176.683 175.800 -0.042 0.000 1.093 84 F CA -0.273 57.689 58.000 -0.063 0.000 1.420 84 F CB 0.079 39.047 39.000 -0.055 0.000 1.086 84 F HN -0.178 nan 8.300 nan 0.000 0.531 85 I N -1.493 119.027 120.570 -0.083 0.000 3.211 85 I HA 0.224 4.394 4.170 0.000 0.000 0.297 85 I C 1.715 177.738 176.117 -0.157 0.000 1.095 85 I CA -0.598 60.608 61.300 -0.158 0.000 1.239 85 I CB 0.524 38.504 38.000 -0.033 0.000 1.455 85 I HN -0.024 nan 8.210 nan 0.000 0.630 86 R N 1.047 121.462 120.500 -0.140 0.000 2.064 86 R HA 0.233 4.573 4.340 0.000 0.000 0.221 86 R C -1.482 174.774 176.300 -0.073 0.000 1.136 86 R CA 0.030 56.063 56.100 -0.112 0.000 0.980 86 R CB -1.012 29.223 30.300 -0.109 0.000 0.876 86 R HN 0.650 nan 8.270 nan 0.000 0.437 87 P HA -0.038 nan 4.420 nan 0.000 0.269 87 P C -1.101 176.180 177.300 -0.033 0.000 1.211 87 P CA 0.400 63.475 63.100 -0.041 0.000 0.781 87 P CB 0.352 32.031 31.700 -0.035 0.000 0.877 88 D N 0.369 120.754 120.400 -0.026 0.000 2.389 88 D HA 0.138 4.778 4.640 0.000 0.000 0.247 88 D C -0.173 176.114 176.300 -0.022 0.000 1.128 88 D CA 0.036 54.020 54.000 -0.026 0.000 0.884 88 D CB 0.795 41.580 40.800 -0.024 0.000 1.194 88 D HN 0.003 nan 8.370 nan 0.000 0.441 89 V N 2.405 122.302 119.914 -0.028 0.000 2.304 89 V HA 0.092 4.212 4.120 0.000 0.000 0.269 89 V C 0.575 176.635 176.094 -0.057 0.000 1.036 89 V CA -0.452 61.834 62.300 -0.024 0.000 0.840 89 V CB 1.099 32.919 31.823 -0.006 0.000 1.036 89 V HN 0.430 nan 8.190 nan 0.000 0.466 90 S N 4.460 120.125 115.700 -0.059 0.000 2.465 90 S HA 0.445 4.915 4.470 0.000 0.000 0.279 90 S C 0.348 174.866 174.600 -0.137 0.000 1.201 90 S CA -0.439 57.695 58.200 -0.109 0.000 1.053 90 S CB 0.528 63.712 63.200 -0.026 0.000 0.953 90 S HN 0.933 nan 8.310 nan 0.000 0.488 91 T N 3.395 117.838 114.554 -0.186 0.000 2.758 91 T HA 0.664 5.014 4.350 0.000 0.000 0.285 91 T C -0.539 174.068 174.700 -0.155 0.000 0.981 91 T CA -0.750 61.256 62.100 -0.156 0.000 0.965 91 T CB 0.375 69.178 68.868 -0.110 0.000 0.927 91 T HN 0.351 nan 8.240 nan 0.000 0.448 92 I N 3.207 123.674 120.570 -0.171 0.000 2.362 92 I HA 0.376 4.546 4.170 0.000 0.000 0.289 92 I C 0.409 176.534 176.117 0.013 0.000 0.994 92 I CA -0.751 60.508 61.300 -0.069 0.000 1.158 92 I CB 1.375 39.231 38.000 -0.241 0.000 1.315 92 I HN 0.841 nan 8.210 nan 0.000 0.451 93 C N 8.642 127.979 119.300 0.062 0.000 2.435 93 C HA 0.809 5.269 4.460 0.000 0.000 0.375 93 C C 0.056 175.112 174.990 0.110 0.000 1.281 93 C CA -0.461 58.602 59.018 0.075 0.000 1.963 93 C CB -1.156 26.614 27.740 0.051 0.000 2.490 93 C HN 0.749 nan 8.230 nan 0.000 0.557 94 I N 4.498 125.139 120.570 0.119 0.000 2.656 94 I HA 0.736 4.906 4.170 0.000 0.000 0.292 94 I C 0.469 176.643 176.117 0.095 0.000 1.144 94 I CA 0.124 61.497 61.300 0.121 0.000 1.038 94 I CB 1.622 39.716 38.000 0.157 0.000 1.244 94 I HN 0.983 nan 8.210 nan 0.000 0.420 95 G N 4.979 113.830 108.800 0.086 0.000 5.306 95 G HA2 -0.277 3.683 3.960 0.000 0.000 0.318 95 G HA3 -0.277 3.683 3.960 0.000 0.000 0.318 95 G C -0.047 174.893 174.900 0.068 0.000 1.413 95 G CA 0.871 46.016 45.100 0.074 0.000 0.981 95 G HN 1.346 nan 8.290 nan 0.000 0.788 96 Q N -1.076 118.760 119.800 0.060 0.000 2.527 96 Q HA 0.672 5.012 4.340 0.000 0.000 0.280 96 Q C -1.157 174.861 176.000 0.031 0.000 0.977 96 Q CA -0.300 55.531 55.803 0.047 0.000 0.837 96 Q CB 1.524 30.292 28.738 0.049 0.000 1.454 96 Q HN 2.019 nan 8.270 nan 0.000 0.387 97 A N 1.041 123.868 122.820 0.012 0.000 2.702 97 A HA 0.809 5.129 4.320 0.000 0.000 0.305 97 A C -0.894 176.663 177.584 -0.045 0.000 1.213 97 A CA 0.090 52.124 52.037 -0.004 0.000 0.745 97 A CB 0.708 19.711 19.000 0.004 0.000 1.161 97 A HN 0.891 nan 8.150 nan 0.000 0.445 98 A N 1.324 124.099 122.820 -0.075 0.000 2.330 98 A HA 0.901 5.221 4.320 0.000 0.000 0.329 98 A C 0.938 178.385 177.584 -0.228 0.000 1.135 98 A CA 0.328 52.266 52.037 -0.166 0.000 0.817 98 A CB 0.338 19.239 19.000 -0.166 0.000 1.269 98 A HN 1.878 nan 8.150 nan 0.000 0.469 99 S N -0.506 114.938 115.700 -0.428 0.000 3.687 99 S HA -0.348 4.122 4.470 0.000 0.000 0.619 99 S C 1.477 175.935 174.600 -0.237 0.000 2.483 99 S CA 1.820 59.618 58.200 -0.670 0.000 4.088 99 S CB -1.207 61.535 63.200 -0.764 0.000 0.326 99 S HN 1.805 nan 8.310 nan 0.000 0.982 100 M N 2.731 122.250 119.600 -0.134 0.000 2.192 100 M HA -0.083 4.397 4.480 0.000 0.000 0.256 100 M C 1.894 178.214 176.300 0.033 0.000 1.076 100 M CA 2.608 57.891 55.300 -0.029 0.000 1.075 100 M CB -1.458 31.125 32.600 -0.030 0.000 1.368 100 M HN 0.660 nan 8.290 nan 0.000 0.406 101 G N -1.006 107.787 108.800 -0.012 0.000 2.440 101 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 101 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 101 G C 1.540 176.455 174.900 0.025 0.000 1.154 101 G CA 1.091 46.198 45.100 0.011 0.000 0.767 101 G HN 0.709 nan 8.290 nan 0.000 0.552 102 A N 0.126 122.949 122.820 0.005 0.000 1.968 102 A HA 0.159 4.479 4.320 0.000 0.000 0.217 102 A C 2.120 179.728 177.584 0.041 0.000 1.169 102 A CA 1.330 53.373 52.037 0.010 0.000 0.638 102 A CB -0.468 18.523 19.000 -0.015 0.000 0.812 102 A HN 0.389 nan 8.150 nan 0.000 0.446 103 F N 0.671 120.574 119.950 -0.079 0.000 2.134 103 F HA -0.160 4.367 4.527 0.000 0.000 0.299 103 F C 1.873 177.607 175.800 -0.110 0.000 1.097 103 F CA 1.760 59.696 58.000 -0.107 0.000 1.264 103 F CB -0.181 38.741 39.000 -0.131 0.000 1.001 103 F HN 0.150 nan 8.300 nan 0.000 0.479 104 L N -0.498 120.790 121.223 0.108 0.000 2.027 104 L HA -0.201 4.139 4.340 0.000 0.000 0.206 104 L C 2.459 179.301 176.870 -0.047 0.000 1.074 104 L CA 1.052 55.919 54.840 0.046 0.000 0.745 104 L CB -0.974 41.153 42.059 0.113 0.000 0.898 104 L HN 0.284 nan 8.230 nan 0.000 0.433 105 L N 0.277 121.479 121.223 -0.036 0.000 2.013 105 L HA -0.261 4.079 4.340 0.000 0.000 0.212 105 L C 2.764 179.569 176.870 -0.107 0.000 1.073 105 L CA 2.451 57.256 54.840 -0.058 0.000 0.753 105 L CB -0.795 41.245 42.059 -0.033 0.000 0.890 105 L HN 0.398 nan 8.230 nan 0.000 0.432 106 S N -2.211 113.407 115.700 -0.138 0.000 2.447 106 S HA -0.165 4.305 4.470 0.000 0.000 0.233 106 S C 1.885 176.348 174.600 -0.227 0.000 1.006 106 S CA 0.924 59.021 58.200 -0.172 0.000 0.957 106 S CB -1.525 61.572 63.200 -0.172 0.000 0.773 106 S HN 0.571 nan 8.310 nan 0.000 0.507 107 C N 2.288 121.419 119.300 -0.282 0.000 2.539 107 C HA 0.387 4.847 4.460 0.000 0.000 0.271 107 C C 1.762 176.713 174.990 -0.064 0.000 1.412 107 C CA -0.760 58.137 59.018 -0.202 0.000 1.729 107 C CB -2.041 25.587 27.740 -0.187 0.000 1.739 107 C HN 0.722 nan 8.230 nan 0.000 0.570 108 G N 0.513 109.253 108.800 -0.100 0.000 2.554 108 G HA2 0.406 4.366 3.960 0.000 0.000 0.238 108 G HA3 0.406 4.366 3.960 0.000 0.000 0.238 108 G C 0.283 175.118 174.900 -0.107 0.000 1.259 108 G CA 0.181 45.220 45.100 -0.102 0.000 0.843 108 G HN 0.684 nan 8.290 nan 0.000 0.582 109 A N 1.529 124.289 122.820 -0.100 0.000 2.572 109 A HA 0.109 4.429 4.320 0.000 0.000 0.256 109 A C 0.981 178.498 177.584 -0.112 0.000 1.041 109 A CA 0.455 52.438 52.037 -0.089 0.000 0.790 109 A CB -0.140 18.812 19.000 -0.080 0.000 0.947 109 A HN 0.680 nan 8.150 nan 0.000 0.518 110 K N 1.581 121.931 120.400 -0.083 0.000 2.473 110 K HA 0.156 4.476 4.320 0.000 0.000 0.277 110 K C 1.429 177.976 176.600 -0.088 0.000 1.052 110 K CA 1.455 57.693 56.287 -0.082 0.000 1.114 110 K CB -0.104 32.363 32.500 -0.055 0.000 0.869 110 K HN 1.465 nan 8.250 nan 0.000 0.481 111 G N 3.399 112.133 108.800 -0.110 0.000 2.254 111 G HA2 -0.275 3.685 3.960 0.000 0.000 0.225 111 G HA3 -0.275 3.685 3.960 0.000 0.000 0.225 111 G C 0.382 175.184 174.900 -0.164 0.000 1.003 111 G CA 0.106 45.151 45.100 -0.092 0.000 0.622 111 G HN 0.615 nan 8.290 nan 0.000 0.507 112 K N 0.643 120.862 120.400 -0.300 0.000 2.593 112 K HA 0.264 4.584 4.320 0.000 0.000 0.208 112 K C 0.447 176.295 176.600 -1.254 0.000 1.051 112 K CA -0.424 55.494 56.287 -0.615 0.000 1.111 112 K CB 0.629 32.982 32.500 -0.244 0.000 0.849 112 K HN 0.281 nan 8.250 nan 0.000 0.479 113 R N 0.910 120.861 120.500 -0.915 0.000 2.234 113 R HA 0.310 4.650 4.340 0.000 0.000 0.324 113 R C -0.610 175.232 176.300 -0.763 0.000 1.054 113 R CA -0.113 55.566 56.100 -0.702 0.000 0.912 113 R CB 0.333 30.439 30.300 -0.324 0.000 1.030 113 R HN -0.095 nan 8.270 nan 0.000 0.455 114 F N -0.120 119.799 119.950 -0.052 0.000 2.712 114 F HA 0.664 5.191 4.527 0.000 0.000 0.367 114 F C 0.512 176.294 175.800 -0.031 0.000 1.132 114 F CA -1.146 56.830 58.000 -0.040 0.000 1.066 114 F CB 1.691 40.661 39.000 -0.049 0.000 1.416 114 F HN 0.395 nan 8.300 nan 0.000 0.515 115 S N -0.155 115.678 115.700 0.221 0.000 2.565 115 S HA 0.624 5.094 4.470 0.000 0.000 0.274 115 S C -1.654 172.995 174.600 0.083 0.000 1.144 115 S CA -0.786 57.483 58.200 0.114 0.000 0.849 115 S CB 0.621 63.864 63.200 0.072 0.000 1.103 115 S HN 0.583 nan 8.310 nan 0.000 0.455 116 L N 2.970 124.229 121.223 0.060 0.000 2.454 116 L HA 0.424 4.764 4.340 0.000 0.000 0.256 116 L C -1.478 175.363 176.870 -0.048 0.000 1.136 116 L CA -2.327 52.526 54.840 0.021 0.000 0.804 116 L CB 0.734 42.824 42.059 0.052 0.000 1.181 116 L HN 0.523 nan 8.230 nan 0.000 0.469 117 P HA -0.151 nan 4.420 nan 0.000 0.215 117 P C 0.605 177.620 177.300 -0.475 0.000 1.153 117 P CA 1.433 64.315 63.100 -0.364 0.000 0.853 117 P CB 0.130 31.502 31.700 -0.548 0.000 0.788 118 H N -1.786 117.301 119.070 0.028 0.000 2.524 118 H HA 0.353 4.909 4.556 0.000 0.000 0.299 118 H C 0.192 175.537 175.328 0.028 0.000 1.074 118 H CA -0.053 56.009 56.048 0.023 0.000 1.115 118 H CB -0.151 29.621 29.762 0.018 0.000 1.522 118 H HN 0.072 nan 8.280 nan 0.000 0.543 119 S N 1.523 117.269 115.700 0.076 0.000 2.632 119 S HA 0.424 4.894 4.470 0.000 0.000 0.271 119 S C 0.710 175.346 174.600 0.061 0.000 1.260 119 S CA -0.795 57.449 58.200 0.073 0.000 1.010 119 S CB 1.640 64.876 63.200 0.060 0.000 0.965 119 S HN 0.284 nan 8.310 nan 0.000 0.534 120 R N 0.932 121.471 120.500 0.064 0.000 2.589 120 R HA 0.598 4.938 4.340 0.000 0.000 0.293 120 R C -1.203 175.123 176.300 0.043 0.000 0.963 120 R CA -0.677 55.464 56.100 0.067 0.000 0.905 120 R CB 0.718 31.085 30.300 0.112 0.000 1.144 120 R HN 0.410 nan 8.270 nan 0.000 0.459 121 I N 2.488 123.069 120.570 0.018 0.000 2.465 121 I HA 0.439 4.609 4.170 0.000 0.000 0.291 121 I C -0.127 175.949 176.117 -0.068 0.000 1.014 121 I CA -0.332 60.958 61.300 -0.018 0.000 1.093 121 I CB 1.753 39.746 38.000 -0.011 0.000 1.267 121 I HN 0.305 nan 8.210 nan 0.000 0.431 122 M N 8.033 127.555 119.600 -0.129 0.000 2.267 122 M HA 0.573 5.054 4.480 0.000 0.000 0.289 122 M C -1.648 174.534 176.300 -0.196 0.000 1.043 122 M CA -0.609 54.540 55.300 -0.252 0.000 0.928 122 M CB 1.975 34.245 32.600 -0.549 0.000 1.613 122 M HN 0.573 nan 8.290 nan 0.000 0.450 123 I N 2.694 123.211 120.570 -0.088 0.000 2.493 123 I HA 0.716 4.886 4.170 0.000 0.000 0.298 123 I C -0.777 175.370 176.117 0.051 0.000 0.998 123 I CA -0.468 60.818 61.300 -0.024 0.000 1.137 123 I CB 1.968 39.994 38.000 0.043 0.000 1.310 123 I HN 0.896 nan 8.210 nan 0.000 0.445 124 H N 2.949 122.000 119.070 -0.032 0.000 2.928 124 H HA 0.482 5.038 4.556 0.000 0.000 0.285 124 H C -1.592 173.714 175.328 -0.036 0.000 1.438 124 H CA -1.184 54.842 56.048 -0.037 0.000 1.176 124 H CB 1.358 31.087 29.762 -0.055 0.000 1.864 124 H HN 0.782 nan 8.280 nan 0.000 0.567 125 Q N 0.981 120.730 119.800 -0.086 0.000 2.212 125 Q HA 0.480 4.820 4.340 0.000 0.000 0.238 125 Q C -2.565 173.176 176.000 -0.432 0.000 0.955 125 Q CA -2.104 53.597 55.803 -0.170 0.000 0.906 125 Q CB 1.611 30.271 28.738 -0.129 0.000 1.215 125 Q HN 0.394 nan 8.270 nan 0.000 0.478 126 P HA 0.031 nan 4.420 nan 0.000 0.269 126 P C -0.895 176.266 177.300 -0.233 0.000 1.209 126 P CA 0.170 63.141 63.100 -0.215 0.000 0.776 126 P CB 0.722 32.351 31.700 -0.119 0.000 0.876 127 L N 1.604 122.719 121.223 -0.181 0.000 2.334 127 L HA 0.821 5.161 4.340 0.000 0.000 0.273 127 L C 1.021 177.851 176.870 -0.067 0.000 1.013 127 L CA -0.192 54.575 54.840 -0.123 0.000 0.816 127 L CB 1.921 43.928 42.059 -0.087 0.000 1.278 127 L HN 0.666 nan 8.230 nan 0.000 0.431 128 G N 0.501 109.269 108.800 -0.053 0.000 2.435 128 G HA2 0.645 4.605 3.960 0.000 0.000 0.296 128 G HA3 0.645 4.605 3.960 0.000 0.000 0.296 128 G C -1.314 173.568 174.900 -0.029 0.000 1.240 128 G CA 0.094 45.172 45.100 -0.037 0.000 0.872 128 G HN 0.926 nan 8.290 nan 0.000 0.480 129 G N -1.871 106.914 108.800 -0.024 0.000 2.523 129 G HA2 0.882 4.842 3.960 0.000 0.000 0.291 129 G HA3 0.882 4.842 3.960 0.000 0.000 0.291 129 G C -1.232 173.657 174.900 -0.017 0.000 1.450 129 G CA 0.557 45.646 45.100 -0.019 0.000 0.790 129 G HN 2.093 nan 8.290 nan 0.000 0.496 130 A N -0.314 122.497 122.820 -0.015 0.000 2.604 130 A HA 0.919 5.239 4.320 0.000 0.000 0.295 130 A C -1.069 176.509 177.584 -0.010 0.000 1.067 130 A CA -0.550 51.480 52.037 -0.013 0.000 0.683 130 A CB 1.914 20.906 19.000 -0.014 0.000 1.281 130 A HN 0.795 nan 8.150 nan 0.000 0.407 131 Q N -0.178 119.617 119.800 -0.009 0.000 2.353 131 Q HA 0.619 4.959 4.340 0.000 0.000 0.275 131 Q C -0.169 175.827 176.000 -0.007 0.000 1.029 131 Q CA -0.265 55.534 55.803 -0.008 0.000 0.848 131 Q CB 2.615 31.349 28.738 -0.007 0.000 1.390 131 Q HN 2.312 nan 8.270 nan 0.000 0.401 132 G N 0.925 109.721 108.800 -0.006 0.000 2.270 132 G HA2 -0.103 3.857 3.960 0.000 0.000 0.268 132 G HA3 -0.103 3.857 3.960 0.000 0.000 0.268 132 G C -1.366 173.531 174.900 -0.006 0.000 1.312 132 G CA -1.029 44.068 45.100 -0.006 0.000 1.050 132 G HN 0.450 nan 8.290 nan 0.000 0.474 133 Q N 0.129 119.926 119.800 -0.005 0.000 2.432 133 Q HA 0.447 4.787 4.340 0.000 0.000 0.264 133 Q C 1.779 177.776 176.000 -0.006 0.000 1.035 133 Q CA 0.231 56.031 55.803 -0.005 0.000 0.908 133 Q CB 1.213 29.948 28.738 -0.005 0.000 1.280 133 Q HN 1.150 nan 8.270 nan 0.000 0.455 134 A N 2.094 124.911 122.820 -0.005 0.000 1.903 134 A HA -0.249 4.071 4.320 0.000 0.000 0.219 134 A C 2.127 179.708 177.584 -0.006 0.000 1.191 134 A CA 2.313 54.347 52.037 -0.006 0.000 0.638 134 A CB -0.639 18.357 19.000 -0.005 0.000 0.823 134 A HN 0.756 nan 8.150 nan 0.000 0.451 135 S N 0.158 115.854 115.700 -0.006 0.000 2.400 135 S HA -0.156 4.314 4.470 0.000 0.000 0.232 135 S C 1.447 176.043 174.600 -0.007 0.000 1.025 135 S CA 1.473 59.670 58.200 -0.006 0.000 0.993 135 S CB -0.402 62.794 63.200 -0.005 0.000 0.808 135 S HN 0.670 nan 8.310 nan 0.000 0.478 136 D N 1.201 121.597 120.400 -0.007 0.000 2.162 136 D HA 0.105 4.745 4.640 0.000 0.000 0.205 136 D C 1.849 178.144 176.300 -0.009 0.000 0.964 136 D CA 0.574 54.569 54.000 -0.008 0.000 0.847 136 D CB -0.341 40.455 40.800 -0.007 0.000 0.988 136 D HN 0.354 nan 8.370 nan 0.000 0.480 137 I N 1.322 121.887 120.570 -0.009 0.000 2.286 137 I HA -0.230 3.940 4.170 0.000 0.000 0.248 137 I C 2.494 178.605 176.117 -0.011 0.000 1.115 137 I CA 1.061 62.355 61.300 -0.010 0.000 1.392 137 I CB -0.149 37.845 38.000 -0.010 0.000 1.065 137 I HN 0.007 nan 8.210 nan 0.000 0.418 138 E N 1.648 121.842 120.200 -0.010 0.000 2.106 138 E HA -0.216 4.134 4.350 0.000 0.000 0.192 138 E C 2.299 178.892 176.600 -0.011 0.000 0.984 138 E CA 1.253 57.647 56.400 -0.010 0.000 0.806 138 E CB -0.027 29.668 29.700 -0.009 0.000 0.750 138 E HN 0.481 nan 8.360 nan 0.000 0.458 139 I N 0.743 121.306 120.570 -0.011 0.000 2.252 139 I HA -0.255 3.915 4.170 0.000 0.000 0.245 139 I C 2.343 178.452 176.117 -0.013 0.000 1.102 139 I CA 0.925 62.218 61.300 -0.011 0.000 1.385 139 I CB -0.130 37.864 38.000 -0.010 0.000 1.064 139 I HN 0.212 nan 8.210 nan 0.000 0.414 140 I N -0.484 120.078 120.570 -0.014 0.000 2.286 140 I HA -0.264 3.906 4.170 0.000 0.000 0.245 140 I C 2.739 178.844 176.117 -0.020 0.000 1.104 140 I CA 1.019 62.309 61.300 -0.017 0.000 1.397 140 I CB -0.304 37.686 38.000 -0.016 0.000 1.072 140 I HN 0.161 nan 8.210 nan 0.000 0.417 141 S N 1.158 116.847 115.700 -0.019 0.000 2.359 141 S HA -0.197 4.273 4.470 0.000 0.000 0.224 141 S C 1.826 176.413 174.600 -0.021 0.000 1.035 141 S CA 1.853 60.041 58.200 -0.021 0.000 1.018 141 S CB -0.276 62.913 63.200 -0.018 0.000 0.876 141 S HN 0.425 nan 8.310 nan 0.000 0.448 142 N N 0.924 119.613 118.700 -0.018 0.000 2.331 142 N HA -0.063 4.677 4.740 0.000 0.000 0.180 142 N C 1.686 177.185 175.510 -0.019 0.000 1.019 142 N CA 1.078 54.118 53.050 -0.017 0.000 0.881 142 N CB -0.502 37.977 38.487 -0.013 0.000 0.972 142 N HN 0.534 nan 8.380 nan 0.000 0.435 143 E N 1.434 121.622 120.200 -0.020 0.000 2.072 143 E HA 0.005 4.355 4.350 0.000 0.000 0.190 143 E C 1.837 178.420 176.600 -0.028 0.000 0.982 143 E CA 0.529 56.917 56.400 -0.021 0.000 0.803 143 E CB -0.322 29.366 29.700 -0.020 0.000 0.755 143 E HN 0.372 nan 8.360 nan 0.000 0.453 144 I N -0.153 120.398 120.570 -0.032 0.000 2.546 144 I HA -0.150 4.020 4.170 0.000 0.000 0.255 144 I C 1.745 177.836 176.117 -0.043 0.000 1.163 144 I CA 0.689 61.964 61.300 -0.041 0.000 1.457 144 I CB 0.087 38.060 38.000 -0.044 0.000 1.092 144 I HN 0.183 nan 8.210 nan 0.000 0.434 145 L N 0.307 121.509 121.223 -0.035 0.000 2.109 145 L HA -0.138 4.202 4.340 0.000 0.000 0.207 145 L C 2.694 179.547 176.870 -0.029 0.000 1.086 145 L CA 1.024 55.845 54.840 -0.032 0.000 0.760 145 L CB -0.494 41.550 42.059 -0.025 0.000 0.910 145 L HN 0.165 nan 8.230 nan 0.000 0.437 146 R N 0.013 120.498 120.500 -0.025 0.000 2.066 146 R HA -0.120 4.220 4.340 0.000 0.000 0.232 146 R C 2.226 178.510 176.300 -0.027 0.000 1.131 146 R CA 1.172 57.260 56.100 -0.020 0.000 0.955 146 R CB -0.368 29.922 30.300 -0.016 0.000 0.851 146 R HN 0.266 nan 8.270 nan 0.000 0.432 147 L N 0.826 122.025 121.223 -0.039 0.000 2.275 147 L HA -0.124 4.216 4.340 0.000 0.000 0.215 147 L C 2.531 179.358 176.870 -0.072 0.000 1.119 147 L CA 1.113 55.917 54.840 -0.060 0.000 0.790 147 L CB -0.249 41.768 42.059 -0.070 0.000 0.919 147 L HN 0.156 nan 8.230 nan 0.000 0.443 148 K N 0.266 120.632 120.400 -0.057 0.000 2.021 148 K HA -0.089 4.231 4.320 0.000 0.000 0.205 148 K C 2.089 178.669 176.600 -0.033 0.000 1.047 148 K CA 1.259 57.513 56.287 -0.054 0.000 0.943 148 K CB -0.275 32.194 32.500 -0.051 0.000 0.725 148 K HN 0.271 nan 8.250 nan 0.000 0.439 149 G N 1.697 110.483 108.800 -0.023 0.000 2.422 149 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 149 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 149 G C 1.475 176.377 174.900 0.004 0.000 1.140 149 G CA 0.553 45.648 45.100 -0.008 0.000 0.775 149 G HN 0.325 nan 8.290 nan 0.000 0.545 150 L N -0.364 120.858 121.223 -0.002 0.000 2.046 150 L HA 0.081 4.421 4.340 0.000 0.000 0.208 150 L C 2.778 179.671 176.870 0.038 0.000 1.077 150 L CA 1.292 56.142 54.840 0.017 0.000 0.747 150 L CB -0.070 41.993 42.059 0.006 0.000 0.896 150 L HN 0.215 nan 8.230 nan 0.000 0.432 151 M N -0.787 118.807 119.600 -0.010 0.000 2.447 151 M HA -0.085 4.395 4.480 0.000 0.000 0.264 151 M C 1.627 178.001 176.300 0.124 0.000 1.095 151 M CA 0.596 55.914 55.300 0.030 0.000 1.125 151 M CB -0.175 32.292 32.600 -0.221 0.000 1.389 151 M HN 0.253 nan 8.290 nan 0.000 0.459 152 N N 0.024 118.758 118.700 0.056 0.000 2.171 152 N HA -0.051 4.689 4.740 0.000 0.000 0.184 152 N C 1.692 177.233 175.510 0.052 0.000 1.021 152 N CA 1.277 54.357 53.050 0.050 0.000 0.854 152 N CB -0.182 38.316 38.487 0.018 0.000 0.994 152 N HN 0.166 nan 8.380 nan 0.000 0.426 153 S N 0.756 116.486 115.700 0.049 0.000 2.368 153 S HA 0.091 4.561 4.470 0.000 0.000 0.224 153 S C 2.039 176.669 174.600 0.050 0.000 1.029 153 S CA 0.491 58.715 58.200 0.041 0.000 0.988 153 S CB 0.014 63.238 63.200 0.039 0.000 0.838 153 S HN 0.272 nan 8.310 nan 0.000 0.462 154 I N 0.656 121.281 120.570 0.091 0.000 2.439 154 I HA -0.093 4.077 4.170 0.000 0.000 0.251 154 I C 2.105 178.210 176.117 -0.020 0.000 1.139 154 I CA 0.651 61.990 61.300 0.065 0.000 1.438 154 I CB -0.142 37.945 38.000 0.145 0.000 1.085 154 I HN 0.232 nan 8.210 nan 0.000 0.427 155 L N 0.965 122.222 121.223 0.056 0.000 2.093 155 L HA -0.072 4.268 4.340 0.000 0.000 0.208 155 L C 2.559 179.427 176.870 -0.005 0.000 1.085 155 L CA 1.829 56.677 54.840 0.013 0.000 0.755 155 L CB -0.730 41.406 42.059 0.128 0.000 0.904 155 L HN 0.157 nan 8.230 nan 0.000 0.435 156 A N -1.419 121.403 122.820 0.004 0.000 1.858 156 A HA -0.223 4.097 4.320 0.000 0.000 0.216 156 A C 2.200 179.758 177.584 -0.044 0.000 1.190 156 A CA 1.516 53.538 52.037 -0.025 0.000 0.617 156 A CB -0.557 18.432 19.000 -0.017 0.000 0.827 156 A HN 0.493 nan 8.150 nan 0.000 0.443 157 Q N 0.089 119.870 119.800 -0.031 0.000 2.030 157 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 157 Q C 1.889 177.856 176.000 -0.055 0.000 0.986 157 Q CA 1.771 57.553 55.803 -0.035 0.000 0.843 157 Q CB -0.555 28.174 28.738 -0.015 0.000 0.904 157 Q HN 0.701 nan 8.270 nan 0.000 0.420 158 N N 0.354 119.006 118.700 -0.080 0.000 2.258 158 N HA -0.129 4.611 4.740 0.000 0.000 0.187 158 N C 1.728 177.191 175.510 -0.079 0.000 1.012 158 N CA 1.688 54.677 53.050 -0.101 0.000 0.870 158 N CB -0.200 38.182 38.487 -0.176 0.000 0.977 158 N HN 0.293 nan 8.380 nan 0.000 0.434 159 S N -1.652 114.005 115.700 -0.072 0.000 2.502 159 S HA 0.313 4.783 4.470 0.000 0.000 0.215 159 S C 1.350 175.884 174.600 -0.110 0.000 1.009 159 S CA 0.478 58.630 58.200 -0.079 0.000 0.908 159 S CB 0.599 63.752 63.200 -0.078 0.000 0.801 159 S HN 0.367 nan 8.310 nan 0.000 0.505 160 G N 1.205 109.947 108.800 -0.096 0.000 2.137 160 G HA2 -0.186 3.774 3.960 0.000 0.000 0.237 160 G HA3 -0.186 3.774 3.960 0.000 0.000 0.237 160 G C -0.093 174.736 174.900 -0.119 0.000 1.002 160 G CA 0.172 45.218 45.100 -0.091 0.000 0.702 160 G HN 0.533 nan 8.290 nan 0.000 0.515 161 Q N -0.295 119.416 119.800 -0.148 0.000 2.199 161 Q HA 0.634 4.974 4.340 0.000 0.000 0.205 161 Q C 0.321 176.258 176.000 -0.105 0.000 1.001 161 Q CA -0.233 55.465 55.803 -0.174 0.000 1.019 161 Q CB 1.259 29.826 28.738 -0.284 0.000 1.132 161 Q HN 0.319 nan 8.270 nan 0.000 0.530 162 S N 0.144 115.787 115.700 -0.094 0.000 2.537 162 S HA 0.098 4.568 4.470 0.000 0.000 0.275 162 S C 1.044 175.617 174.600 -0.045 0.000 1.272 162 S CA -0.517 57.648 58.200 -0.058 0.000 1.050 162 S CB 0.374 63.545 63.200 -0.048 0.000 0.961 162 S HN 0.545 nan 8.310 nan 0.000 0.496 163 L N 5.075 126.280 121.223 -0.030 0.000 2.051 163 L HA -0.090 4.250 4.340 0.000 0.000 0.214 163 L C 1.958 178.816 176.870 -0.020 0.000 1.076 163 L CA 2.160 56.989 54.840 -0.018 0.000 0.758 163 L CB -0.744 41.309 42.059 -0.011 0.000 0.890 163 L HN 0.744 nan 8.230 nan 0.000 0.433 164 E N -0.995 119.191 120.200 -0.023 0.000 2.204 164 E HA -0.217 4.133 4.350 0.000 0.000 0.194 164 E C 2.107 178.690 176.600 -0.028 0.000 0.989 164 E CA 1.065 57.452 56.400 -0.022 0.000 0.824 164 E CB -0.199 29.490 29.700 -0.018 0.000 0.756 164 E HN 0.586 nan 8.360 nan 0.000 0.477 165 Q N 0.074 119.853 119.800 -0.036 0.000 2.062 165 Q HA -0.018 4.322 4.340 0.000 0.000 0.196 165 Q C 1.849 177.822 176.000 -0.046 0.000 0.967 165 Q CA 0.992 56.770 55.803 -0.042 0.000 0.832 165 Q CB -0.106 28.598 28.738 -0.057 0.000 0.899 165 Q HN 0.185 nan 8.270 nan 0.000 0.442 166 I N 0.801 121.351 120.570 -0.033 0.000 2.208 166 I HA -0.228 3.942 4.170 0.000 0.000 0.245 166 I C 2.142 178.234 176.117 -0.042 0.000 1.097 166 I CA 1.473 62.766 61.300 -0.011 0.000 1.363 166 I CB -1.656 36.351 38.000 0.012 0.000 1.051 166 I HN 0.323 nan 8.210 nan 0.000 0.413 167 A N 0.553 123.353 122.820 -0.034 0.000 1.902 167 A HA -0.255 4.065 4.320 0.000 0.000 0.217 167 A C 2.374 179.929 177.584 -0.049 0.000 1.181 167 A CA 1.962 53.978 52.037 -0.034 0.000 0.623 167 A CB -0.486 18.500 19.000 -0.023 0.000 0.818 167 A HN 0.296 nan 8.150 nan 0.000 0.443 168 K N -0.041 120.326 120.400 -0.056 0.000 2.097 168 K HA -0.117 4.203 4.320 0.000 0.000 0.205 168 K C 0.989 177.526 176.600 -0.105 0.000 1.050 168 K CA 1.674 57.927 56.287 -0.058 0.000 0.938 168 K CB -0.070 32.404 32.500 -0.042 0.000 0.718 168 K HN 0.435 nan 8.250 nan 0.000 0.442 169 D N -1.068 119.202 120.400 -0.216 0.000 2.323 169 D HA -0.047 4.593 4.640 0.000 0.000 0.209 169 D C 1.136 177.235 176.300 -0.335 0.000 0.973 169 D CA 1.325 55.030 54.000 -0.490 0.000 0.874 169 D CB 0.318 40.441 40.800 -1.128 0.000 0.930 169 D HN 0.412 nan 8.370 nan 0.000 0.521 170 T N -2.262 112.199 114.554 -0.155 0.000 3.069 170 T HA 0.003 4.353 4.350 0.000 0.000 0.252 170 T C 1.303 176.001 174.700 -0.004 0.000 1.053 170 T CA 0.015 62.093 62.100 -0.037 0.000 0.964 170 T CB 0.314 69.182 68.868 -0.001 0.000 1.005 170 T HN -0.120 nan 8.240 nan 0.000 0.532 171 D N 1.304 121.692 120.400 -0.019 0.000 2.228 171 D HA -0.090 4.550 4.640 0.000 0.000 0.203 171 D C 0.963 177.268 176.300 0.009 0.000 0.988 171 D CA 0.973 54.966 54.000 -0.010 0.000 0.864 171 D CB 0.287 41.083 40.800 -0.007 0.000 0.928 171 D HN 0.397 nan 8.370 nan 0.000 0.469 172 R N -0.712 119.815 120.500 0.045 0.000 2.817 172 R HA 0.285 4.625 4.340 0.000 0.000 0.268 172 R C -1.390 174.983 176.300 0.122 0.000 1.027 172 R CA -0.917 55.227 56.100 0.074 0.000 0.928 172 R CB 1.151 31.502 30.300 0.085 0.000 1.228 172 R HN -0.027 nan 8.270 nan 0.000 0.469 173 D N 1.014 121.492 120.400 0.130 0.000 2.493 173 D HA -0.013 4.627 4.640 0.000 0.000 0.240 173 D C -1.002 175.403 176.300 0.174 0.000 1.142 173 D CA 0.919 54.974 54.000 0.091 0.000 0.872 173 D CB 0.275 41.085 40.800 0.016 0.000 1.173 173 D HN 0.154 nan 8.370 nan 0.000 0.467 174 F N 3.545 123.428 119.950 -0.112 0.000 2.443 174 F HA 0.286 4.813 4.527 0.000 0.000 0.369 174 F C -1.253 174.479 175.800 -0.113 0.000 1.090 174 F CA -0.877 57.082 58.000 -0.068 0.000 1.129 174 F CB 0.041 38.973 39.000 -0.112 0.000 1.367 174 F HN 0.228 nan 8.300 nan 0.000 0.465 175 Y N 5.118 125.260 120.300 -0.262 0.000 2.309 175 Y HA 0.588 5.138 4.550 0.000 0.000 0.327 175 Y C 0.304 175.971 175.900 -0.388 0.000 1.172 175 Y CA -0.277 57.678 58.100 -0.241 0.000 1.280 175 Y CB 1.002 39.373 38.460 -0.148 0.000 1.234 175 Y HN 0.389 nan 8.280 nan 0.000 0.512 176 M N 1.436 120.974 119.600 -0.104 0.000 2.575 176 M HA 0.422 4.902 4.480 0.000 0.000 0.284 176 M C -0.569 175.707 176.300 -0.041 0.000 1.253 176 M CA -0.899 54.315 55.300 -0.144 0.000 0.861 176 M CB 2.586 35.077 32.600 -0.182 0.000 1.733 176 M HN 0.652 nan 8.290 nan 0.000 0.462 177 S N 0.462 116.143 115.700 -0.032 0.000 2.713 177 S HA 0.695 5.165 4.470 0.000 0.000 0.277 177 S C 0.978 175.579 174.600 0.001 0.000 1.168 177 S CA -0.200 57.999 58.200 -0.001 0.000 0.994 177 S CB 1.266 64.468 63.200 0.003 0.000 1.054 177 S HN 0.789 nan 8.310 nan 0.000 0.555 178 A N 0.950 123.772 122.820 0.002 0.000 1.908 178 A HA -0.130 4.190 4.320 0.000 0.000 0.218 178 A C 2.127 179.719 177.584 0.014 0.000 1.181 178 A CA 1.934 53.975 52.037 0.006 0.000 0.627 178 A CB -1.091 17.901 19.000 -0.013 0.000 0.818 178 A HN 0.941 nan 8.150 nan 0.000 0.445 179 K N 0.086 120.488 120.400 0.003 0.000 2.074 179 K HA -0.232 4.088 4.320 0.000 0.000 0.209 179 K C 1.712 178.332 176.600 0.034 0.000 1.048 179 K CA 1.938 58.234 56.287 0.015 0.000 0.926 179 K CB -0.252 32.252 32.500 0.007 0.000 0.713 179 K HN 0.657 nan 8.250 nan 0.000 0.444 180 E N -0.202 120.015 120.200 0.028 0.000 2.208 180 E HA -0.096 4.255 4.350 0.000 0.000 0.193 180 E C 1.901 178.557 176.600 0.093 0.000 0.988 180 E CA 0.689 57.117 56.400 0.048 0.000 0.828 180 E CB 0.012 29.708 29.700 -0.007 0.000 0.763 180 E HN 0.449 nan 8.360 nan 0.000 0.478 181 A N 1.819 124.680 122.820 0.069 0.000 1.968 181 A HA -0.160 4.160 4.320 0.000 0.000 0.217 181 A C 2.074 179.731 177.584 0.122 0.000 1.169 181 A CA 1.241 53.338 52.037 0.101 0.000 0.638 181 A CB -0.238 18.795 19.000 0.055 0.000 0.812 181 A HN 0.051 nan 8.150 nan 0.000 0.446 182 K N 0.054 120.506 120.400 0.085 0.000 2.057 182 K HA -0.143 4.177 4.320 0.000 0.000 0.206 182 K C 1.714 178.361 176.600 0.078 0.000 1.050 182 K CA 1.636 57.965 56.287 0.070 0.000 0.935 182 K CB -0.136 32.398 32.500 0.055 0.000 0.715 182 K HN 0.601 nan 8.250 nan 0.000 0.439 183 E N -0.986 119.272 120.200 0.097 0.000 2.216 183 E HA -0.160 4.190 4.350 0.000 0.000 0.192 183 E C 1.497 178.175 176.600 0.130 0.000 0.988 183 E CA 0.585 57.042 56.400 0.095 0.000 0.834 183 E CB 0.010 29.765 29.700 0.093 0.000 0.772 183 E HN 0.357 nan 8.360 nan 0.000 0.479 184 Y N 0.422 120.752 120.300 0.049 0.000 2.475 184 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 184 Y C 1.462 177.382 175.900 0.033 0.000 1.121 184 Y CA 1.345 59.484 58.100 0.065 0.000 1.257 184 Y CB 0.638 39.168 38.460 0.117 0.000 1.026 184 Y HN 0.092 nan 8.280 nan 0.000 0.555 185 G N -0.569 108.292 108.800 0.101 0.000 2.148 185 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 185 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 185 G C 0.752 175.680 174.900 0.046 0.000 0.993 185 G CA 0.315 45.424 45.100 0.015 0.000 0.661 185 G HN 0.379 nan 8.290 nan 0.000 0.518 186 L N 0.058 121.350 121.223 0.115 0.000 2.249 186 L HA 0.421 4.761 4.340 0.000 0.000 0.207 186 L C 1.623 178.492 176.870 -0.003 0.000 1.090 186 L CA 1.102 55.979 54.840 0.063 0.000 0.802 186 L CB -0.132 41.988 42.059 0.101 0.000 0.947 186 L HN 0.567 nan 8.230 nan 0.000 0.453 187 I N -5.197 115.379 120.570 0.010 0.000 2.892 187 I HA 0.376 4.546 4.170 0.000 0.000 0.306 187 I C -0.134 175.973 176.117 -0.015 0.000 1.078 187 I CA -0.789 60.495 61.300 -0.027 0.000 1.032 187 I CB 1.909 39.911 38.000 0.004 0.000 1.229 187 I HN -0.185 nan 8.210 nan 0.000 0.435 188 D N 1.319 121.690 120.400 -0.049 0.000 2.259 188 D HA 0.068 4.708 4.640 0.000 0.000 0.216 188 D C 0.377 176.730 176.300 0.088 0.000 0.961 188 D CA 1.188 55.185 54.000 -0.005 0.000 0.878 188 D CB 0.461 41.223 40.800 -0.063 0.000 1.009 188 D HN 0.414 nan 8.370 nan 0.000 0.490 189 K N 0.635 121.150 120.400 0.191 0.000 2.512 189 K HA 0.374 4.694 4.320 0.000 0.000 0.263 189 K C -1.777 174.951 176.600 0.212 0.000 0.966 189 K CA -0.596 55.827 56.287 0.227 0.000 0.851 189 K CB 2.874 35.560 32.500 0.310 0.000 1.395 189 K HN -0.289 nan 8.250 nan 0.000 0.440 190 V N 4.662 124.638 119.914 0.102 0.000 2.266 190 V HA 0.274 4.394 4.120 0.000 0.000 0.271 190 V C 0.189 176.286 176.094 0.004 0.000 1.032 190 V CA -0.753 61.581 62.300 0.055 0.000 0.806 190 V CB 0.786 32.622 31.823 0.021 0.000 1.052 190 V HN 0.617 nan 8.190 nan 0.000 0.449 191 L N 5.310 126.522 121.223 -0.017 0.000 2.985 191 L HA -0.004 4.336 4.340 0.000 0.000 0.292 191 L C 0.896 177.738 176.870 -0.046 0.000 1.329 191 L CA 0.722 55.523 54.840 -0.065 0.000 1.201 191 L CB -1.026 40.975 42.059 -0.097 0.000 1.455 191 L HN 0.664 nan 8.230 nan 0.000 0.432 192 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 192 Q CB 0.000 28.712 28.738 -0.042 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481