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 2zl3_1_F DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA 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 0.000 176.279 176.300 -0.035 0.000 2.045 20 D CA 0.000 54.001 54.000 0.002 0.000 0.868 20 D CB 0.000 40.824 40.800 0.040 0.000 0.688 21 I N 2.798 123.302 120.570 -0.110 0.000 2.333 21 I HA 0.018 4.188 4.170 0.000 0.000 0.246 21 I C 1.161 177.151 176.117 -0.211 0.000 1.106 21 I CA 1.231 62.398 61.300 -0.222 0.000 1.411 21 I CB -0.216 37.540 38.000 -0.406 0.000 1.082 21 I HN 0.573 nan 8.210 nan 0.000 0.420 22 Y N 0.295 120.591 120.300 -0.008 0.000 2.242 22 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 22 Y C 2.743 178.647 175.900 0.006 0.000 1.137 22 Y CA 1.460 59.558 58.100 -0.003 0.000 1.181 22 Y CB -1.053 37.407 38.460 -0.000 0.000 0.989 22 Y HN 0.109 nan 8.280 nan 0.000 0.527 23 S N -0.470 115.315 115.700 0.142 0.000 2.453 23 S HA -0.116 4.354 4.470 0.000 0.000 0.231 23 S C 2.100 176.741 174.600 0.068 0.000 1.005 23 S CA 0.492 58.743 58.200 0.085 0.000 0.949 23 S CB -0.097 63.128 63.200 0.042 0.000 0.774 23 S HN 0.273 nan 8.310 nan 0.000 0.510 24 R N 1.471 121.995 120.500 0.040 0.000 2.073 24 R HA 0.139 4.479 4.340 0.000 0.000 0.229 24 R C 1.902 178.222 176.300 0.033 0.000 1.120 24 R CA 1.058 57.171 56.100 0.021 0.000 0.967 24 R CB -0.732 29.558 30.300 -0.017 0.000 0.862 24 R HN 0.412 nan 8.270 nan 0.000 0.436 25 L N 0.499 121.744 121.223 0.036 0.000 2.313 25 L HA -0.106 4.234 4.340 0.000 0.000 0.214 25 L C 2.252 179.174 176.870 0.087 0.000 1.119 25 L CA 0.160 55.026 54.840 0.042 0.000 0.809 25 L CB -0.299 41.774 42.059 0.024 0.000 0.933 25 L HN 0.107 nan 8.230 nan 0.000 0.449 26 L N 0.568 121.863 121.223 0.120 0.000 2.201 26 L HA -0.162 4.178 4.340 0.000 0.000 0.212 26 L C 2.373 179.342 176.870 0.166 0.000 1.105 26 L CA 1.554 56.492 54.840 0.163 0.000 0.775 26 L CB -0.442 41.732 42.059 0.191 0.000 0.913 26 L HN 0.059 nan 8.230 nan 0.000 0.440 27 K N -0.380 120.100 120.400 0.133 0.000 2.442 27 K HA -0.111 4.209 4.320 0.000 0.000 0.198 27 K C 0.733 177.379 176.600 0.077 0.000 1.044 27 K CA 1.215 57.570 56.287 0.113 0.000 0.948 27 K CB -0.224 32.326 32.500 0.083 0.000 0.762 27 K HN 0.355 nan 8.250 nan 0.000 0.472 28 D N 0.717 121.163 120.400 0.076 0.000 2.559 28 D HA 0.105 4.745 4.640 0.000 0.000 0.234 28 D C -0.628 175.720 176.300 0.081 0.000 1.226 28 D CA -0.052 53.986 54.000 0.064 0.000 0.830 28 D CB 0.342 41.173 40.800 0.053 0.000 1.028 28 D HN 0.165 nan 8.370 nan 0.000 0.492 29 R N 0.417 120.969 120.500 0.086 0.000 3.516 29 R HA -0.179 4.161 4.340 0.000 0.000 0.271 29 R C -0.138 176.241 176.300 0.133 0.000 1.098 29 R CA 0.614 56.769 56.100 0.091 0.000 0.732 29 R CB -2.424 27.911 30.300 0.059 0.000 1.152 29 R HN 0.343 nan 8.270 nan 0.000 0.455 30 I N 1.173 121.829 120.570 0.143 0.000 2.355 30 I HA 0.274 4.444 4.170 0.000 0.000 0.288 30 I C 0.273 176.494 176.117 0.172 0.000 0.999 30 I CA -0.937 60.471 61.300 0.180 0.000 1.163 30 I CB 1.915 39.970 38.000 0.091 0.000 1.316 30 I HN -0.160 nan 8.210 nan 0.000 0.454 31 V N 7.538 127.580 119.914 0.213 0.000 2.459 31 V HA 0.443 4.563 4.120 0.000 0.000 0.295 31 V C 0.023 176.234 176.094 0.195 0.000 1.029 31 V CA -0.589 61.814 62.300 0.172 0.000 0.874 31 V CB 2.052 33.961 31.823 0.143 0.000 0.985 31 V HN 0.477 nan 8.190 nan 0.000 0.438 32 L N 5.444 126.744 121.223 0.129 0.000 2.296 32 L HA 0.554 4.894 4.340 0.000 0.000 0.286 32 L C -0.767 176.141 176.870 0.062 0.000 1.023 32 L CA -0.671 54.243 54.840 0.123 0.000 0.812 32 L CB 1.689 43.813 42.059 0.108 0.000 1.223 32 L HN 0.445 nan 8.230 nan 0.000 0.421 33 L N 3.140 124.415 121.223 0.088 0.000 2.301 33 L HA 0.442 4.782 4.340 0.000 0.000 0.278 33 L C -0.389 176.510 176.870 0.049 0.000 1.022 33 L CA 0.324 55.196 54.840 0.053 0.000 0.854 33 L CB 1.276 43.373 42.059 0.064 0.000 1.226 33 L HN 0.462 nan 8.230 nan 0.000 0.429 34 S N 3.017 118.730 115.700 0.021 0.000 2.472 34 S HA 0.883 5.353 4.470 0.000 0.000 0.303 34 S C 0.180 174.790 174.600 0.016 0.000 1.099 34 S CA 0.014 58.229 58.200 0.025 0.000 1.077 34 S CB 1.422 64.634 63.200 0.019 0.000 1.031 34 S HN 1.235 nan 8.310 nan 0.000 0.487 35 G N 2.843 111.657 108.800 0.023 0.000 2.752 35 G HA2 -0.196 3.764 3.960 0.000 0.000 0.234 35 G HA3 -0.196 3.764 3.960 0.000 0.000 0.234 35 G C -0.650 174.260 174.900 0.017 0.000 1.367 35 G CA -0.614 44.497 45.100 0.019 0.000 0.879 35 G HN 0.737 nan 8.290 nan 0.000 0.563 36 E N -0.744 119.465 120.200 0.015 0.000 2.508 36 E HA 0.158 4.508 4.350 0.000 0.000 0.266 36 E C 0.442 177.050 176.600 0.014 0.000 1.010 36 E CA 0.663 57.072 56.400 0.014 0.000 0.955 36 E CB 0.410 30.119 29.700 0.014 0.000 0.946 36 E HN 0.435 nan 8.360 nan 0.000 0.454 37 I N 3.184 123.764 120.570 0.017 0.000 2.359 37 I HA 0.220 4.390 4.170 0.000 0.000 0.294 37 I C -0.131 175.995 176.117 0.015 0.000 0.987 37 I CA -0.553 60.759 61.300 0.019 0.000 1.225 37 I CB 1.014 39.031 38.000 0.028 0.000 1.366 37 I HN 0.587 nan 8.210 nan 0.000 0.466 38 N N 2.591 121.300 118.700 0.013 0.000 2.934 38 N HA 0.255 4.995 4.740 0.000 0.000 0.253 38 N C -0.165 175.351 175.510 0.010 0.000 1.466 38 N CA -0.786 52.270 53.050 0.010 0.000 0.858 38 N CB 0.528 39.019 38.487 0.006 0.000 1.459 38 N HN 0.254 nan 8.380 nan 0.000 0.532 39 D N -0.197 120.207 120.400 0.008 0.000 2.133 39 D HA -0.229 4.411 4.640 0.000 0.000 0.192 39 D C 1.391 177.695 176.300 0.007 0.000 1.001 39 D CA 1.800 55.804 54.000 0.007 0.000 0.844 39 D CB -0.294 40.508 40.800 0.004 0.000 0.944 39 D HN 0.506 nan 8.370 nan 0.000 0.447 40 S N -0.052 115.651 115.700 0.003 0.000 2.363 40 S HA -0.160 4.310 4.470 0.000 0.000 0.218 40 S C 2.288 176.888 174.600 -0.000 0.000 1.035 40 S CA 1.768 59.968 58.200 0.000 0.000 1.043 40 S CB -0.463 62.735 63.200 -0.002 0.000 0.986 40 S HN 0.079 nan 8.310 nan 0.000 0.423 41 V N 2.538 122.452 119.914 -0.001 0.000 2.278 41 V HA -0.243 3.877 4.120 0.000 0.000 0.251 41 V C 2.815 178.914 176.094 0.008 0.000 1.062 41 V CA 2.089 64.388 62.300 -0.002 0.000 1.038 41 V CB -1.557 30.267 31.823 0.001 0.000 0.646 41 V HN 0.642 nan 8.190 nan 0.000 0.447 42 A N -0.651 122.180 122.820 0.017 0.000 1.933 42 A HA -0.207 4.113 4.320 0.000 0.000 0.218 42 A C 2.491 180.092 177.584 0.028 0.000 1.175 42 A CA 2.136 54.190 52.037 0.029 0.000 0.628 42 A CB -0.727 18.293 19.000 0.033 0.000 0.814 42 A HN 0.491 nan 8.150 nan 0.000 0.444 43 S N -0.494 115.217 115.700 0.019 0.000 2.359 43 S HA -0.174 4.296 4.470 0.000 0.000 0.224 43 S C 2.364 176.977 174.600 0.022 0.000 1.035 43 S CA 1.539 59.750 58.200 0.019 0.000 1.018 43 S CB -0.385 62.821 63.200 0.011 0.000 0.876 43 S HN 0.710 nan 8.310 nan 0.000 0.448 44 S N 1.054 116.760 115.700 0.011 0.000 2.359 44 S HA -0.115 4.355 4.470 0.000 0.000 0.223 44 S C 1.834 176.449 174.600 0.024 0.000 1.039 44 S CA 1.215 59.418 58.200 0.006 0.000 1.042 44 S CB -0.441 62.749 63.200 -0.016 0.000 0.915 44 S HN 0.340 nan 8.310 nan 0.000 0.439 45 I N 1.428 122.017 120.570 0.031 0.000 2.127 45 I HA -0.112 4.058 4.170 0.000 0.000 0.241 45 I C 2.505 178.665 176.117 0.071 0.000 1.075 45 I CA 1.060 62.391 61.300 0.052 0.000 1.334 45 I CB -1.660 36.373 38.000 0.056 0.000 1.040 45 I HN 0.205 nan 8.210 nan 0.000 0.405 46 V N 1.415 121.369 119.914 0.066 0.000 2.282 46 V HA -0.327 3.793 4.120 0.000 0.000 0.249 46 V C 2.844 178.993 176.094 0.092 0.000 1.057 46 V CA 2.100 64.447 62.300 0.078 0.000 1.032 46 V CB -1.081 30.779 31.823 0.061 0.000 0.645 46 V HN 0.497 nan 8.190 nan 0.000 0.447 47 A N -1.016 121.850 122.820 0.077 0.000 1.883 47 A HA -0.327 3.993 4.320 0.000 0.000 0.217 47 A C 2.140 179.804 177.584 0.135 0.000 1.186 47 A CA 2.229 54.319 52.037 0.088 0.000 0.624 47 A CB -0.574 18.455 19.000 0.048 0.000 0.822 47 A HN 0.655 nan 8.150 nan 0.000 0.444 48 Q N -0.562 119.312 119.800 0.123 0.000 2.084 48 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 48 Q C 2.151 178.269 176.000 0.197 0.000 0.978 48 Q CA 1.372 57.284 55.803 0.182 0.000 0.844 48 Q CB -0.333 28.484 28.738 0.133 0.000 0.898 48 Q HN 0.676 nan 8.270 nan 0.000 0.426 49 L N 0.332 121.637 121.223 0.137 0.000 2.017 49 L HA -0.225 4.115 4.340 0.000 0.000 0.208 49 L C 2.336 179.266 176.870 0.100 0.000 1.073 49 L CA 1.092 55.998 54.840 0.109 0.000 0.745 49 L CB -0.428 41.691 42.059 0.100 0.000 0.894 49 L HN 0.294 nan 8.230 nan 0.000 0.432 50 L N -1.307 119.993 121.223 0.128 0.000 2.046 50 L HA -0.266 4.074 4.340 0.000 0.000 0.208 50 L C 2.592 179.532 176.870 0.116 0.000 1.077 50 L CA 1.243 56.154 54.840 0.119 0.000 0.747 50 L CB -0.684 41.462 42.059 0.145 0.000 0.896 50 L HN 0.204 nan 8.230 nan 0.000 0.432 51 F N 0.597 120.567 119.950 0.034 0.000 2.126 51 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 51 F C 2.078 177.891 175.800 0.022 0.000 1.096 51 F CA 1.424 59.440 58.000 0.027 0.000 1.255 51 F CB -0.192 38.825 39.000 0.029 0.000 0.997 51 F HN -0.124 nan 8.300 nan 0.000 0.479 52 L N 0.836 121.921 121.223 -0.230 0.000 2.027 52 L HA -0.159 4.181 4.340 0.000 0.000 0.206 52 L C 2.578 179.300 176.870 -0.247 0.000 1.074 52 L CA 1.944 56.587 54.840 -0.329 0.000 0.745 52 L CB -1.409 40.600 42.059 -0.083 0.000 0.898 52 L HN 0.284 nan 8.230 nan 0.000 0.433 53 E N -0.413 119.708 120.200 -0.132 0.000 2.130 53 E HA -0.287 4.063 4.350 0.000 0.000 0.196 53 E C 2.068 178.584 176.600 -0.140 0.000 0.998 53 E CA 1.389 57.718 56.400 -0.117 0.000 0.806 53 E CB 0.092 29.735 29.700 -0.095 0.000 0.738 53 E HN 0.473 nan 8.360 nan 0.000 0.459 54 A N 1.468 124.196 122.820 -0.153 0.000 1.858 54 A HA -0.193 4.127 4.320 0.000 0.000 0.216 54 A C 2.012 179.485 177.584 -0.186 0.000 1.190 54 A CA 1.451 53.408 52.037 -0.133 0.000 0.617 54 A CB -0.501 18.454 19.000 -0.075 0.000 0.827 54 A HN 0.217 nan 8.150 nan 0.000 0.443 55 E N -0.297 119.695 120.200 -0.347 0.000 2.097 55 E HA -0.161 4.189 4.350 0.000 0.000 0.196 55 E C -0.163 176.330 176.600 -0.179 0.000 1.000 55 E CA 1.433 57.642 56.400 -0.319 0.000 0.804 55 E CB -0.054 29.332 29.700 -0.524 0.000 0.740 55 E HN 0.594 nan 8.360 nan 0.000 0.454 56 D N -1.770 118.532 120.400 -0.163 0.000 2.296 56 D HA 0.039 4.679 4.640 0.000 0.000 0.224 56 D C -2.329 173.916 176.300 -0.093 0.000 1.324 56 D CA -1.079 52.859 54.000 -0.104 0.000 0.940 56 D CB 1.243 41.992 40.800 -0.084 0.000 1.492 56 D HN -0.170 nan 8.370 nan 0.000 0.531 57 P HA -0.068 nan 4.420 nan 0.000 0.231 57 P C 0.760 178.022 177.300 -0.063 0.000 1.158 57 P CA 0.652 63.703 63.100 -0.081 0.000 0.763 57 P CB 0.907 32.557 31.700 -0.083 0.000 0.805 58 E N 0.410 120.578 120.200 -0.053 0.000 2.057 58 E HA 0.036 4.386 4.350 0.000 0.000 0.191 58 E C 0.699 177.282 176.600 -0.030 0.000 0.959 58 E CA 0.497 56.874 56.400 -0.038 0.000 0.828 58 E CB -0.432 29.249 29.700 -0.032 0.000 0.800 58 E HN 0.207 nan 8.360 nan 0.000 0.460 59 K N 2.784 123.167 120.400 -0.028 0.000 2.527 59 K HA -0.005 4.315 4.320 0.000 0.000 0.278 59 K C 0.098 176.692 176.600 -0.010 0.000 0.981 59 K CA 0.244 56.521 56.287 -0.015 0.000 1.009 59 K CB 0.034 32.524 32.500 -0.016 0.000 0.895 59 K HN 0.039 nan 8.250 nan 0.000 0.493 60 D N 1.164 121.567 120.400 0.006 0.000 2.369 60 D HA 0.251 4.891 4.640 0.000 0.000 0.241 60 D C 0.439 176.755 176.300 0.027 0.000 1.271 60 D CA 0.028 54.037 54.000 0.015 0.000 0.942 60 D CB 0.554 41.373 40.800 0.032 0.000 1.129 60 D HN 0.287 nan 8.370 nan 0.000 0.476 61 I N -0.663 119.927 120.570 0.034 0.000 2.608 61 I HA 0.434 4.604 4.170 0.000 0.000 0.295 61 I C 0.291 176.453 176.117 0.075 0.000 1.049 61 I CA -0.913 60.421 61.300 0.055 0.000 1.063 61 I CB 2.377 40.403 38.000 0.044 0.000 1.248 61 I HN 0.243 nan 8.210 nan 0.000 0.424 62 G N 5.497 114.374 108.800 0.129 0.000 2.671 62 G HA2 0.532 4.492 3.960 0.000 0.000 0.318 62 G HA3 0.532 4.492 3.960 0.000 0.000 0.318 62 G C -1.272 173.747 174.900 0.198 0.000 1.250 62 G CA -0.315 44.876 45.100 0.151 0.000 1.028 62 G HN 0.353 nan 8.290 nan 0.000 0.501 63 L N 3.413 124.676 121.223 0.067 0.000 2.259 63 L HA 0.523 4.863 4.340 0.000 0.000 0.288 63 L C -1.054 175.836 176.870 0.033 0.000 1.051 63 L CA -1.193 53.710 54.840 0.105 0.000 0.824 63 L CB -0.105 41.988 42.059 0.057 0.000 1.206 63 L HN 0.440 nan 8.230 nan 0.000 0.429 64 Y N 5.734 126.075 120.300 0.069 0.000 2.336 64 Y HA 0.476 5.026 4.550 0.000 0.000 0.335 64 Y C 0.245 176.178 175.900 0.056 0.000 1.046 64 Y CA -0.258 57.884 58.100 0.070 0.000 1.198 64 Y CB 0.733 39.240 38.460 0.078 0.000 1.182 64 Y HN 0.413 nan 8.280 nan 0.000 0.502 65 I N 3.215 123.863 120.570 0.129 0.000 2.441 65 I HA 0.328 4.498 4.170 0.000 0.000 0.295 65 I C -0.387 175.785 176.117 0.091 0.000 0.994 65 I CA -0.777 60.579 61.300 0.093 0.000 1.144 65 I CB 1.800 39.827 38.000 0.046 0.000 1.314 65 I HN 0.562 nan 8.210 nan 0.000 0.445 66 N N 3.597 122.344 118.700 0.079 0.000 2.732 66 N HA 0.184 4.924 4.740 0.000 0.000 0.235 66 N C -1.614 173.925 175.510 0.049 0.000 1.466 66 N CA -0.191 52.899 53.050 0.067 0.000 0.751 66 N CB 1.019 39.554 38.487 0.081 0.000 1.317 66 N HN 0.585 nan 8.380 nan 0.000 0.525 67 S N 1.223 116.944 115.700 0.036 0.000 2.541 67 S HA 0.637 5.107 4.470 0.000 0.000 0.280 67 S C -2.438 172.168 174.600 0.009 0.000 1.112 67 S CA -1.334 56.881 58.200 0.025 0.000 0.925 67 S CB 1.740 64.957 63.200 0.027 0.000 1.067 67 S HN 0.269 nan 8.310 nan 0.000 0.479 68 P HA 0.305 nan 4.420 nan 0.000 0.257 68 P C 0.824 178.106 177.300 -0.029 0.000 1.281 68 P CA 0.684 63.778 63.100 -0.011 0.000 0.826 68 P CB -0.277 31.428 31.700 0.009 0.000 1.237 69 G N -1.005 107.788 108.800 -0.012 0.000 2.500 69 G HA2 0.269 4.229 3.960 0.000 0.000 0.209 69 G HA3 0.269 4.229 3.960 0.000 0.000 0.209 69 G C -0.245 174.662 174.900 0.012 0.000 1.283 69 G CA -0.369 44.727 45.100 -0.006 0.000 0.960 69 G HN 0.617 nan 8.290 nan 0.000 0.528 70 G N -2.890 105.921 108.800 0.019 0.000 2.398 70 G HA2 0.532 4.492 3.960 0.000 0.000 0.251 70 G HA3 0.532 4.492 3.960 0.000 0.000 0.251 70 G C -0.322 174.587 174.900 0.014 0.000 1.277 70 G CA 0.578 45.690 45.100 0.019 0.000 0.927 70 G HN 1.918 nan 8.290 nan 0.000 0.477 71 V N 1.524 121.443 119.914 0.008 0.000 2.644 71 V HA 0.033 4.153 4.120 0.000 0.000 0.305 71 V C 1.951 178.038 176.094 -0.012 0.000 1.053 71 V CA 0.748 63.047 62.300 -0.001 0.000 1.186 71 V CB 0.632 32.456 31.823 0.001 0.000 0.895 71 V HN 0.586 nan 8.190 nan 0.000 0.490 72 I N 4.546 125.097 120.570 -0.032 0.000 2.113 72 I HA -0.218 3.952 4.170 0.000 0.000 0.238 72 I C 2.689 178.782 176.117 -0.039 0.000 1.070 72 I CA 2.339 63.599 61.300 -0.066 0.000 1.332 72 I CB -0.772 37.174 38.000 -0.091 0.000 1.044 72 I HN 0.954 nan 8.210 nan 0.000 0.402 73 T N -2.301 112.241 114.554 -0.021 0.000 2.759 73 T HA -0.174 4.176 4.350 0.000 0.000 0.269 73 T C 2.018 176.728 174.700 0.017 0.000 1.042 73 T CA 1.816 63.915 62.100 -0.001 0.000 1.140 73 T CB -0.740 68.126 68.868 -0.004 0.000 0.864 73 T HN 0.263 nan 8.240 nan 0.000 0.455 74 S N 1.497 117.205 115.700 0.015 0.000 2.345 74 S HA 0.090 4.560 4.470 0.000 0.000 0.220 74 S C 2.474 177.104 174.600 0.050 0.000 1.031 74 S CA 1.055 59.271 58.200 0.027 0.000 0.996 74 S CB -1.209 62.003 63.200 0.020 0.000 0.882 74 S HN 0.772 nan 8.310 nan 0.000 0.445 75 G N 1.814 110.643 108.800 0.049 0.000 2.446 75 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 75 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 75 G C 1.341 176.337 174.900 0.159 0.000 1.168 75 G CA 0.629 45.782 45.100 0.090 0.000 0.771 75 G HN 0.419 nan 8.290 nan 0.000 0.551 76 L N 1.442 122.743 121.223 0.129 0.000 2.127 76 L HA -0.135 4.205 4.340 0.000 0.000 0.211 76 L C 3.262 180.248 176.870 0.193 0.000 1.089 76 L CA 1.476 56.450 54.840 0.223 0.000 0.757 76 L CB -0.305 41.832 42.059 0.130 0.000 0.899 76 L HN 0.483 nan 8.230 nan 0.000 0.434 77 S N -0.261 115.503 115.700 0.107 0.000 2.428 77 S HA -0.091 4.379 4.470 0.000 0.000 0.230 77 S C 1.809 176.456 174.600 0.078 0.000 1.014 77 S CA 0.680 58.916 58.200 0.060 0.000 0.957 77 S CB -0.335 62.885 63.200 0.034 0.000 0.784 77 S HN 0.412 nan 8.310 nan 0.000 0.499 78 I N -0.096 120.548 120.570 0.125 0.000 2.480 78 I HA 0.002 4.172 4.170 0.000 0.000 0.251 78 I C 2.475 178.701 176.117 0.182 0.000 1.124 78 I CA 1.063 62.443 61.300 0.133 0.000 1.444 78 I CB -0.499 37.579 38.000 0.130 0.000 1.098 78 I HN 0.298 nan 8.210 nan 0.000 0.428 79 Y N 2.288 122.648 120.300 0.101 0.000 2.145 79 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 79 Y C 2.024 177.972 175.900 0.080 0.000 1.145 79 Y CA 1.614 59.774 58.100 0.101 0.000 1.148 79 Y CB -0.591 37.987 38.460 0.197 0.000 0.981 79 Y HN 0.165 nan 8.280 nan 0.000 0.507 80 D N -0.794 119.501 120.400 -0.175 0.000 2.178 80 D HA -0.115 4.525 4.640 0.000 0.000 0.202 80 D C 2.086 178.339 176.300 -0.078 0.000 0.974 80 D CA 1.792 55.627 54.000 -0.276 0.000 0.841 80 D CB -0.248 40.444 40.800 -0.179 0.000 0.953 80 D HN 0.415 nan 8.370 nan 0.000 0.478 81 T N 0.329 114.894 114.554 0.019 0.000 2.857 81 T HA -0.048 4.302 4.350 0.000 0.000 0.266 81 T C 2.112 176.897 174.700 0.142 0.000 1.048 81 T CA 0.671 62.852 62.100 0.136 0.000 1.139 81 T CB -0.055 68.885 68.868 0.120 0.000 0.874 81 T HN 0.122 nan 8.240 nan 0.000 0.455 82 M N 1.495 121.145 119.600 0.082 0.000 2.108 82 M HA -0.096 4.384 4.480 0.000 0.000 0.261 82 M C 2.088 178.409 176.300 0.035 0.000 1.066 82 M CA 1.324 56.662 55.300 0.064 0.000 1.107 82 M CB -0.354 32.296 32.600 0.082 0.000 1.356 82 M HN 0.148 nan 8.290 nan 0.000 0.406 83 N N -0.402 118.300 118.700 0.003 0.000 2.354 83 N HA -0.085 4.655 4.740 0.000 0.000 0.179 83 N C 1.529 177.067 175.510 0.046 0.000 1.021 83 N CA 0.972 54.014 53.050 -0.013 0.000 0.887 83 N CB -0.271 38.154 38.487 -0.103 0.000 0.974 83 N HN 0.264 nan 8.380 nan 0.000 0.437 84 F N 2.842 122.743 119.950 -0.081 0.000 2.234 84 F HA 0.075 4.602 4.527 0.000 0.000 0.299 84 F C 1.162 176.940 175.800 -0.037 0.000 1.087 84 F CA 0.188 58.154 58.000 -0.058 0.000 1.340 84 F CB -0.198 38.770 39.000 -0.053 0.000 1.031 84 F HN -0.143 nan 8.300 nan 0.000 0.500 85 I N -1.493 118.981 120.570 -0.160 0.000 2.970 85 I HA 0.280 4.450 4.170 0.000 0.000 0.310 85 I C 1.337 177.350 176.117 -0.174 0.000 1.010 85 I CA -0.818 60.336 61.300 -0.244 0.000 1.228 85 I CB 0.928 38.867 38.000 -0.101 0.000 1.433 85 I HN -0.085 nan 8.210 nan 0.000 0.573 86 R N 1.221 121.622 120.500 -0.165 0.000 2.057 86 R HA 0.131 4.471 4.340 0.000 0.000 0.229 86 R C -1.487 174.768 176.300 -0.074 0.000 1.136 86 R CA 0.447 56.477 56.100 -0.115 0.000 0.952 86 R CB -1.722 28.512 30.300 -0.111 0.000 0.848 86 R HN 0.627 nan 8.270 nan 0.000 0.430 87 P HA -0.003 nan 4.420 nan 0.000 0.271 87 P C -0.930 176.352 177.300 -0.031 0.000 1.233 87 P CA 0.266 63.341 63.100 -0.042 0.000 0.789 87 P CB 0.452 32.129 31.700 -0.038 0.000 0.951 88 D N 0.008 120.395 120.400 -0.022 0.000 2.302 88 D HA 0.217 4.857 4.640 0.000 0.000 0.248 88 D C -0.313 175.979 176.300 -0.015 0.000 1.094 88 D CA -0.050 53.937 54.000 -0.021 0.000 0.897 88 D CB 0.817 41.604 40.800 -0.022 0.000 1.200 88 D HN -0.016 nan 8.370 nan 0.000 0.429 89 V N 1.970 121.872 119.914 -0.019 0.000 2.293 89 V HA 0.158 4.278 4.120 0.000 0.000 0.275 89 V C 0.501 176.563 176.094 -0.053 0.000 1.021 89 V CA -0.683 61.608 62.300 -0.014 0.000 0.815 89 V CB 1.175 33.001 31.823 0.006 0.000 1.025 89 V HN 0.487 nan 8.190 nan 0.000 0.448 90 S N 4.364 120.028 115.700 -0.060 0.000 2.580 90 S HA 0.508 4.978 4.470 0.000 0.000 0.274 90 S C 0.290 174.796 174.600 -0.157 0.000 1.329 90 S CA -0.183 57.930 58.200 -0.145 0.000 1.036 90 S CB 0.782 63.948 63.200 -0.057 0.000 0.919 90 S HN 0.925 nan 8.310 nan 0.000 0.515 91 T N 2.515 116.922 114.554 -0.245 0.000 2.812 91 T HA 0.673 5.023 4.350 0.000 0.000 0.282 91 T C -0.781 173.796 174.700 -0.205 0.000 0.990 91 T CA -0.714 61.272 62.100 -0.191 0.000 0.960 91 T CB 0.672 69.454 68.868 -0.143 0.000 0.948 91 T HN 0.370 nan 8.240 nan 0.000 0.438 92 I N 2.583 123.015 120.570 -0.230 0.000 2.410 92 I HA 0.340 4.510 4.170 0.000 0.000 0.286 92 I C 0.265 176.337 176.117 -0.075 0.000 1.009 92 I CA -0.747 60.448 61.300 -0.176 0.000 1.111 92 I CB 1.408 39.133 38.000 -0.458 0.000 1.262 92 I HN 0.891 nan 8.210 nan 0.000 0.443 93 C N 8.949 128.246 119.300 -0.006 0.000 2.464 93 C HA 0.687 5.147 4.460 0.000 0.000 0.370 93 C C 0.276 175.306 174.990 0.066 0.000 1.267 93 C CA -0.536 58.498 59.018 0.027 0.000 1.781 93 C CB -1.638 26.109 27.740 0.012 0.000 2.431 93 C HN 0.705 nan 8.230 nan 0.000 0.556 94 I N 5.325 125.954 120.570 0.098 0.000 2.498 94 I HA 0.772 4.942 4.170 0.000 0.000 0.290 94 I C 0.609 176.782 176.117 0.094 0.000 1.032 94 I CA 0.234 61.604 61.300 0.117 0.000 1.073 94 I CB 1.565 39.670 38.000 0.176 0.000 1.251 94 I HN 0.910 nan 8.210 nan 0.000 0.426 95 G N 5.280 114.131 108.800 0.086 0.000 4.886 95 G HA2 -0.290 3.670 3.960 0.000 0.000 0.305 95 G HA3 -0.290 3.670 3.960 0.000 0.000 0.305 95 G C -0.062 174.876 174.900 0.062 0.000 1.483 95 G CA 0.734 45.878 45.100 0.072 0.000 1.029 95 G HN 1.234 nan 8.290 nan 0.000 0.746 96 Q N -0.505 119.328 119.800 0.054 0.000 2.575 96 Q HA 0.686 5.026 4.340 0.000 0.000 0.290 96 Q C -1.356 174.659 176.000 0.024 0.000 0.963 96 Q CA -0.250 55.577 55.803 0.039 0.000 0.783 96 Q CB 1.763 30.529 28.738 0.046 0.000 1.467 96 Q HN 2.151 nan 8.270 nan 0.000 0.402 97 A N 0.938 123.758 122.820 -0.001 0.000 2.684 97 A HA 0.769 5.089 4.320 0.000 0.000 0.289 97 A C -1.300 176.249 177.584 -0.058 0.000 1.139 97 A CA 0.132 52.160 52.037 -0.015 0.000 0.793 97 A CB 0.833 19.826 19.000 -0.010 0.000 1.334 97 A HN 0.923 nan 8.150 nan 0.000 0.408 98 A N 1.541 124.314 122.820 -0.078 0.000 2.356 98 A HA 1.040 5.360 4.320 0.000 0.000 0.323 98 A C 0.843 178.313 177.584 -0.190 0.000 1.119 98 A CA 0.355 52.291 52.037 -0.169 0.000 0.790 98 A CB 0.794 19.679 19.000 -0.192 0.000 1.273 98 A HN 2.831 nan 8.150 nan 0.000 0.452 99 A N 0.626 123.258 122.820 -0.314 0.000 5.479 99 A HA -0.277 4.043 4.320 0.000 0.000 0.301 99 A C 1.502 179.054 177.584 -0.054 0.000 1.961 99 A CA 2.111 53.962 52.037 -0.310 0.000 0.716 99 A CB -1.758 17.028 19.000 -0.357 0.000 1.266 99 A HN 2.145 nan 8.150 nan 0.000 0.372 100 M N 0.918 120.511 119.600 -0.011 0.000 2.426 100 M HA -0.024 4.456 4.480 0.000 0.000 0.261 100 M C 1.753 178.108 176.300 0.092 0.000 1.068 100 M CA 2.705 58.025 55.300 0.033 0.000 1.066 100 M CB -1.362 31.240 32.600 0.004 0.000 1.399 100 M HN 1.136 nan 8.290 nan 0.000 0.449 101 G N -1.105 107.714 108.800 0.032 0.000 2.394 101 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 101 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 101 G C 1.538 176.457 174.900 0.031 0.000 1.176 101 G CA 0.809 45.927 45.100 0.030 0.000 0.786 101 G HN 0.635 nan 8.290 nan 0.000 0.533 102 A N 0.501 123.328 122.820 0.011 0.000 1.877 102 A HA 0.065 4.385 4.320 0.000 0.000 0.216 102 A C 2.162 179.772 177.584 0.043 0.000 1.186 102 A CA 1.568 53.606 52.037 0.001 0.000 0.620 102 A CB -0.672 18.310 19.000 -0.030 0.000 0.822 102 A HN 0.361 nan 8.150 nan 0.000 0.443 103 F N 0.745 120.652 119.950 -0.071 0.000 2.063 103 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 103 F C 2.006 177.740 175.800 -0.110 0.000 1.109 103 F CA 2.133 60.078 58.000 -0.092 0.000 1.212 103 F CB -0.368 38.576 39.000 -0.093 0.000 0.973 103 F HN 0.158 nan 8.300 nan 0.000 0.480 104 L N -0.528 120.744 121.223 0.082 0.000 2.079 104 L HA -0.221 4.119 4.340 0.000 0.000 0.210 104 L C 2.427 179.248 176.870 -0.081 0.000 1.081 104 L CA 1.049 55.887 54.840 -0.004 0.000 0.752 104 L CB -0.803 41.311 42.059 0.091 0.000 0.896 104 L HN 0.320 nan 8.230 nan 0.000 0.433 105 L N 0.045 121.229 121.223 -0.065 0.000 2.046 105 L HA -0.192 4.148 4.340 0.000 0.000 0.208 105 L C 2.738 179.528 176.870 -0.133 0.000 1.077 105 L CA 2.198 56.988 54.840 -0.084 0.000 0.747 105 L CB -0.601 41.423 42.059 -0.058 0.000 0.896 105 L HN 0.332 nan 8.230 nan 0.000 0.432 106 S N -2.384 113.217 115.700 -0.165 0.000 2.507 106 S HA -0.138 4.332 4.470 0.000 0.000 0.235 106 S C 1.698 176.145 174.600 -0.256 0.000 0.988 106 S CA 0.811 58.894 58.200 -0.195 0.000 0.944 106 S CB -1.405 61.675 63.200 -0.201 0.000 0.762 106 S HN 0.543 nan 8.310 nan 0.000 0.526 107 C N 2.041 121.165 119.300 -0.294 0.000 2.697 107 C HA 0.479 4.939 4.460 0.000 0.000 0.267 107 C C 1.691 176.627 174.990 -0.090 0.000 1.278 107 C CA -0.923 57.953 59.018 -0.235 0.000 1.708 107 C CB -1.740 25.819 27.740 -0.300 0.000 1.860 107 C HN 0.701 nan 8.230 nan 0.000 0.589 108 G N 0.570 109.297 108.800 -0.120 0.000 2.569 108 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 108 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 108 G C 0.168 174.999 174.900 -0.115 0.000 1.216 108 G CA 0.070 45.101 45.100 -0.116 0.000 0.845 108 G HN 0.611 nan 8.290 nan 0.000 0.568 109 A N 1.006 123.764 122.820 -0.104 0.000 2.566 109 A HA 0.252 4.572 4.320 0.000 0.000 0.245 109 A C 0.950 178.462 177.584 -0.121 0.000 1.056 109 A CA 0.148 52.132 52.037 -0.089 0.000 0.757 109 A CB -0.047 18.910 19.000 -0.072 0.000 0.979 109 A HN 0.767 nan 8.150 nan 0.000 0.508 110 K N 1.893 122.239 120.400 -0.090 0.000 2.561 110 K HA 0.208 4.528 4.320 0.000 0.000 0.280 110 K C 1.417 177.962 176.600 -0.091 0.000 0.975 110 K CA 1.377 57.609 56.287 -0.091 0.000 1.024 110 K CB -0.074 32.391 32.500 -0.058 0.000 0.883 110 K HN 1.633 nan 8.250 nan 0.000 0.496 111 G N 3.330 112.072 108.800 -0.096 0.000 2.284 111 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 111 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 111 G C 0.320 175.147 174.900 -0.122 0.000 1.012 111 G CA 0.638 45.704 45.100 -0.057 0.000 0.618 111 G HN 0.662 nan 8.290 nan 0.000 0.521 112 K N 0.299 120.519 120.400 -0.300 0.000 2.593 112 K HA 0.291 4.611 4.320 0.000 0.000 0.208 112 K C 0.416 176.297 176.600 -1.198 0.000 1.051 112 K CA -0.356 55.527 56.287 -0.673 0.000 1.111 112 K CB 0.668 32.989 32.500 -0.299 0.000 0.849 112 K HN 0.228 nan 8.250 nan 0.000 0.479 113 R N 1.222 121.175 120.500 -0.912 0.000 2.278 113 R HA 0.291 4.631 4.340 0.000 0.000 0.322 113 R C -0.829 175.157 176.300 -0.523 0.000 1.058 113 R CA -0.408 55.305 56.100 -0.645 0.000 0.991 113 R CB 0.326 30.442 30.300 -0.306 0.000 1.140 113 R HN -0.065 nan 8.270 nan 0.000 0.518 114 F N 0.026 119.930 119.950 -0.077 0.000 2.461 114 F HA 0.627 5.154 4.527 0.000 0.000 0.332 114 F C 0.798 176.556 175.800 -0.070 0.000 1.073 114 F CA -1.224 56.733 58.000 -0.072 0.000 1.017 114 F CB 1.495 40.445 39.000 -0.084 0.000 1.301 114 F HN 0.219 nan 8.300 nan 0.000 0.492 115 S N 0.237 116.039 115.700 0.169 0.000 2.542 115 S HA 0.596 5.066 4.470 0.000 0.000 0.276 115 S C -1.340 173.292 174.600 0.053 0.000 1.148 115 S CA -0.791 57.454 58.200 0.074 0.000 0.886 115 S CB 0.631 63.852 63.200 0.035 0.000 1.109 115 S HN 0.589 nan 8.310 nan 0.000 0.458 116 L N 4.737 125.987 121.223 0.045 0.000 2.453 116 L HA 0.392 4.732 4.340 0.000 0.000 0.261 116 L C -0.957 175.896 176.870 -0.029 0.000 1.179 116 L CA -2.024 52.832 54.840 0.027 0.000 0.813 116 L CB 0.620 42.719 42.059 0.068 0.000 1.110 116 L HN 0.604 nan 8.230 nan 0.000 0.466 117 P HA -0.211 nan 4.420 nan 0.000 0.217 117 P C 0.759 177.810 177.300 -0.415 0.000 1.148 117 P CA 1.693 64.620 63.100 -0.290 0.000 0.828 117 P CB 0.071 31.527 31.700 -0.408 0.000 0.783 118 H N -1.456 117.624 119.070 0.017 0.000 2.542 118 H HA 0.316 4.872 4.556 -0.000 0.000 0.283 118 H C 0.508 175.846 175.328 0.017 0.000 1.059 118 H CA -0.147 55.910 56.048 0.014 0.000 1.162 118 H CB 0.224 29.994 29.762 0.013 0.000 1.539 118 H HN 0.109 nan 8.280 nan 0.000 0.543 119 S N 1.759 117.504 115.700 0.075 0.000 2.592 119 S HA 0.310 4.780 4.470 0.000 0.000 0.271 119 S C 0.848 175.472 174.600 0.039 0.000 1.326 119 S CA -0.654 57.583 58.200 0.062 0.000 1.024 119 S CB 1.257 64.485 63.200 0.047 0.000 0.921 119 S HN 0.548 nan 8.310 nan 0.000 0.527 120 R N 0.336 120.861 120.500 0.042 0.000 2.599 120 R HA 0.741 5.081 4.340 0.000 0.000 0.295 120 R C -1.692 174.609 176.300 0.001 0.000 0.963 120 R CA -0.692 55.429 56.100 0.035 0.000 0.883 120 R CB 0.545 30.898 30.300 0.089 0.000 1.171 120 R HN 0.377 nan 8.270 nan 0.000 0.450 121 I N 3.210 123.749 120.570 -0.051 0.000 2.530 121 I HA 0.463 4.633 4.170 0.000 0.000 0.297 121 I C -0.390 175.602 176.117 -0.209 0.000 1.011 121 I CA -0.816 60.420 61.300 -0.106 0.000 1.107 121 I CB 2.073 40.011 38.000 -0.102 0.000 1.285 121 I HN 0.634 nan 8.210 nan 0.000 0.436 122 M N 7.780 127.219 119.600 -0.268 0.000 2.271 122 M HA 0.578 5.058 4.480 0.000 0.000 0.285 122 M C -1.785 174.327 176.300 -0.312 0.000 1.059 122 M CA -0.593 54.437 55.300 -0.449 0.000 0.940 122 M CB 2.008 34.128 32.600 -0.799 0.000 1.636 122 M HN 0.600 nan 8.290 nan 0.000 0.460 123 I N 2.810 123.262 120.570 -0.197 0.000 2.509 123 I HA 0.720 4.890 4.170 0.000 0.000 0.293 123 I C -0.916 175.235 176.117 0.057 0.000 1.020 123 I CA -0.506 60.765 61.300 -0.049 0.000 1.088 123 I CB 2.121 40.160 38.000 0.064 0.000 1.267 123 I HN 0.912 nan 8.210 nan 0.000 0.430 124 H N 3.081 122.140 119.070 -0.019 0.000 2.947 124 H HA 0.497 5.053 4.556 0.000 0.000 0.290 124 H C -1.575 173.738 175.328 -0.024 0.000 1.430 124 H CA -1.174 54.862 56.048 -0.020 0.000 1.189 124 H CB 1.422 31.163 29.762 -0.036 0.000 1.875 124 H HN 0.778 nan 8.280 nan 0.000 0.568 125 Q N 0.536 120.280 119.800 -0.094 0.000 2.221 125 Q HA 0.479 4.819 4.340 0.000 0.000 0.242 125 Q C -2.672 173.065 176.000 -0.438 0.000 0.940 125 Q CA -1.979 53.712 55.803 -0.187 0.000 0.896 125 Q CB 1.242 29.905 28.738 -0.126 0.000 1.226 125 Q HN 0.340 nan 8.270 nan 0.000 0.463 126 P HA -0.052 nan 4.420 nan 0.000 0.266 126 P C -1.132 176.026 177.300 -0.237 0.000 1.186 126 P CA 0.443 63.407 63.100 -0.227 0.000 0.767 126 P CB 0.375 31.994 31.700 -0.135 0.000 0.820 127 L N 1.784 122.899 121.223 -0.180 0.000 2.362 127 L HA 0.832 5.172 4.340 0.000 0.000 0.271 127 L C 0.747 177.577 176.870 -0.067 0.000 1.002 127 L CA -0.028 54.740 54.840 -0.120 0.000 0.818 127 L CB 2.135 44.143 42.059 -0.085 0.000 1.298 127 L HN 0.608 nan 8.230 nan 0.000 0.420 128 G N 0.857 109.627 108.800 -0.050 0.000 2.494 128 G HA2 0.673 4.633 3.960 0.000 0.000 0.308 128 G HA3 0.673 4.633 3.960 0.000 0.000 0.308 128 G C -1.475 173.410 174.900 -0.026 0.000 1.263 128 G CA -0.011 45.068 45.100 -0.035 0.000 0.840 128 G HN 0.860 nan 8.290 nan 0.000 0.479 129 G N -1.625 107.162 108.800 -0.021 0.000 2.702 129 G HA2 0.834 4.794 3.960 0.000 0.000 0.296 129 G HA3 0.834 4.794 3.960 0.000 0.000 0.296 129 G C -1.070 173.821 174.900 -0.015 0.000 1.463 129 G CA 0.648 45.738 45.100 -0.017 0.000 0.890 129 G HN 1.845 nan 8.290 nan 0.000 0.534 130 A N 0.703 123.515 122.820 -0.013 0.000 2.498 130 A HA 0.953 5.273 4.320 0.000 0.000 0.298 130 A C -0.661 176.917 177.584 -0.010 0.000 1.075 130 A CA -0.616 51.414 52.037 -0.012 0.000 0.714 130 A CB 2.364 21.356 19.000 -0.013 0.000 1.299 130 A HN 0.965 nan 8.150 nan 0.000 0.407 131 Q N 0.355 120.150 119.800 -0.008 0.000 2.418 131 Q HA 0.585 4.925 4.340 0.000 0.000 0.282 131 Q C -0.193 175.803 176.000 -0.006 0.000 1.044 131 Q CA 0.100 55.899 55.803 -0.007 0.000 0.813 131 Q CB 2.206 30.940 28.738 -0.006 0.000 1.428 131 Q HN 2.457 nan 8.270 nan 0.000 0.402 132 G N 1.526 110.322 108.800 -0.006 0.000 2.297 132 G HA2 -0.130 3.829 3.960 0.000 0.000 0.209 132 G HA3 -0.130 3.829 3.960 0.000 0.000 0.209 132 G C -1.269 173.628 174.900 -0.005 0.000 1.267 132 G CA -0.740 44.357 45.100 -0.005 0.000 1.127 132 G HN 0.584 nan 8.290 nan 0.000 0.498 133 Q N 0.069 119.866 119.800 -0.005 0.000 2.417 133 Q HA 0.482 4.822 4.340 0.000 0.000 0.241 133 Q C 1.833 177.830 176.000 -0.005 0.000 1.008 133 Q CA 0.165 55.965 55.803 -0.005 0.000 0.901 133 Q CB 1.226 29.961 28.738 -0.004 0.000 1.259 133 Q HN 1.165 nan 8.270 nan 0.000 0.489 134 A N 1.760 124.577 122.820 -0.005 0.000 1.903 134 A HA -0.258 4.062 4.320 0.000 0.000 0.219 134 A C 2.149 179.730 177.584 -0.006 0.000 1.191 134 A CA 2.415 54.449 52.037 -0.006 0.000 0.638 134 A CB -0.718 18.279 19.000 -0.005 0.000 0.823 134 A HN 0.763 nan 8.150 nan 0.000 0.451 135 S N 0.149 115.846 115.700 -0.006 0.000 2.370 135 S HA -0.179 4.291 4.470 0.000 0.000 0.226 135 S C 1.609 176.205 174.600 -0.006 0.000 1.033 135 S CA 1.533 59.729 58.200 -0.006 0.000 1.011 135 S CB -0.503 62.694 63.200 -0.005 0.000 0.852 135 S HN 0.638 nan 8.310 nan 0.000 0.457 136 D N 1.185 121.581 120.400 -0.006 0.000 2.144 136 D HA 0.031 4.671 4.640 0.000 0.000 0.200 136 D C 1.815 178.110 176.300 -0.008 0.000 0.978 136 D CA 0.724 54.720 54.000 -0.007 0.000 0.833 136 D CB -0.307 40.489 40.800 -0.006 0.000 0.961 136 D HN 0.374 nan 8.370 nan 0.000 0.470 137 I N 0.827 121.392 120.570 -0.008 0.000 2.353 137 I HA -0.169 4.001 4.170 0.000 0.000 0.248 137 I C 2.432 178.542 176.117 -0.011 0.000 1.119 137 I CA 0.759 62.053 61.300 -0.010 0.000 1.417 137 I CB -0.131 37.863 38.000 -0.009 0.000 1.078 137 I HN -0.016 nan 8.210 nan 0.000 0.421 138 E N 1.723 121.917 120.200 -0.009 0.000 2.058 138 E HA -0.235 4.115 4.350 0.000 0.000 0.194 138 E C 2.327 178.920 176.600 -0.011 0.000 0.997 138 E CA 1.452 57.846 56.400 -0.010 0.000 0.801 138 E CB 0.000 29.695 29.700 -0.008 0.000 0.746 138 E HN 0.443 nan 8.360 nan 0.000 0.450 139 I N 0.856 121.420 120.570 -0.010 0.000 2.099 139 I HA -0.322 3.848 4.170 0.000 0.000 0.239 139 I C 2.530 178.639 176.117 -0.012 0.000 1.066 139 I CA 1.195 62.489 61.300 -0.010 0.000 1.324 139 I CB -0.290 37.704 38.000 -0.009 0.000 1.037 139 I HN 0.211 nan 8.210 nan 0.000 0.401 140 I N 0.001 120.563 120.570 -0.013 0.000 2.194 140 I HA -0.389 3.781 4.170 0.000 0.000 0.246 140 I C 2.797 178.903 176.117 -0.018 0.000 1.093 140 I CA 1.706 62.996 61.300 -0.015 0.000 1.355 140 I CB -0.431 37.560 38.000 -0.015 0.000 1.046 140 I HN 0.277 nan 8.210 nan 0.000 0.413 141 S N 0.987 116.676 115.700 -0.018 0.000 2.359 141 S HA -0.208 4.262 4.470 0.000 0.000 0.224 141 S C 1.822 176.410 174.600 -0.020 0.000 1.035 141 S CA 2.012 60.200 58.200 -0.020 0.000 1.018 141 S CB -0.291 62.898 63.200 -0.018 0.000 0.876 141 S HN 0.410 nan 8.310 nan 0.000 0.448 142 N N 1.287 119.977 118.700 -0.017 0.000 2.120 142 N HA -0.086 4.654 4.740 0.000 0.000 0.188 142 N C 1.716 177.216 175.510 -0.017 0.000 1.024 142 N CA 1.503 54.544 53.050 -0.015 0.000 0.852 142 N CB -0.670 37.810 38.487 -0.012 0.000 1.003 142 N HN 0.578 nan 8.380 nan 0.000 0.424 143 E N 0.922 121.112 120.200 -0.017 0.000 2.110 143 E HA -0.061 4.289 4.350 0.000 0.000 0.193 143 E C 1.874 178.459 176.600 -0.025 0.000 0.988 143 E CA 0.767 57.156 56.400 -0.018 0.000 0.804 143 E CB -0.385 29.305 29.700 -0.017 0.000 0.745 143 E HN 0.443 nan 8.360 nan 0.000 0.458 144 I N -0.327 120.225 120.570 -0.029 0.000 2.286 144 I HA -0.185 3.985 4.170 0.000 0.000 0.245 144 I C 1.984 178.076 176.117 -0.041 0.000 1.104 144 I CA 0.716 61.992 61.300 -0.039 0.000 1.397 144 I CB 0.035 38.010 38.000 -0.042 0.000 1.072 144 I HN 0.195 nan 8.210 nan 0.000 0.417 145 L N 0.300 121.503 121.223 -0.034 0.000 2.083 145 L HA -0.244 4.096 4.340 0.000 0.000 0.209 145 L C 2.701 179.555 176.870 -0.027 0.000 1.083 145 L CA 1.277 56.098 54.840 -0.031 0.000 0.752 145 L CB -0.633 41.411 42.059 -0.024 0.000 0.899 145 L HN 0.254 nan 8.230 nan 0.000 0.433 146 R N 0.552 121.038 120.500 -0.022 0.000 2.083 146 R HA -0.183 4.157 4.340 0.000 0.000 0.237 146 R C 2.299 178.587 176.300 -0.019 0.000 1.137 146 R CA 1.532 57.623 56.100 -0.016 0.000 0.951 146 R CB -0.224 30.069 30.300 -0.013 0.000 0.851 146 R HN 0.283 nan 8.270 nan 0.000 0.434 147 L N 0.528 121.732 121.223 -0.033 0.000 2.141 147 L HA -0.130 4.210 4.340 0.000 0.000 0.209 147 L C 2.649 179.482 176.870 -0.063 0.000 1.094 147 L CA 1.366 56.176 54.840 -0.049 0.000 0.763 147 L CB -0.453 41.566 42.059 -0.066 0.000 0.908 147 L HN 0.264 nan 8.230 nan 0.000 0.437 148 K N 0.596 120.962 120.400 -0.057 0.000 2.002 148 K HA -0.162 4.158 4.320 0.000 0.000 0.209 148 K C 2.081 178.664 176.600 -0.028 0.000 1.048 148 K CA 1.650 57.904 56.287 -0.055 0.000 0.930 148 K CB -0.407 32.062 32.500 -0.052 0.000 0.714 148 K HN 0.272 nan 8.250 nan 0.000 0.438 149 G N 1.548 110.339 108.800 -0.017 0.000 2.422 149 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 149 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 149 G C 1.428 176.337 174.900 0.016 0.000 1.146 149 G CA 0.871 45.972 45.100 0.001 0.000 0.769 149 G HN 0.326 nan 8.290 nan 0.000 0.547 150 L N 0.389 121.619 121.223 0.011 0.000 2.012 150 L HA 0.035 4.375 4.340 0.000 0.000 0.210 150 L C 2.838 179.747 176.870 0.066 0.000 1.073 150 L CA 1.847 56.709 54.840 0.037 0.000 0.748 150 L CB -0.369 41.706 42.059 0.026 0.000 0.891 150 L HN 0.250 nan 8.230 nan 0.000 0.431 151 M N -0.988 118.619 119.600 0.012 0.000 2.156 151 M HA -0.143 4.337 4.480 0.000 0.000 0.264 151 M C 1.937 178.338 176.300 0.169 0.000 1.067 151 M CA 1.465 56.797 55.300 0.052 0.000 1.131 151 M CB -0.558 31.885 32.600 -0.261 0.000 1.368 151 M HN 0.277 nan 8.290 nan 0.000 0.416 152 N N 0.298 119.049 118.700 0.084 0.000 2.149 152 N HA -0.148 4.592 4.740 0.000 0.000 0.188 152 N C 1.812 177.374 175.510 0.086 0.000 1.019 152 N CA 1.503 54.606 53.050 0.088 0.000 0.857 152 N CB -0.381 38.134 38.487 0.047 0.000 0.997 152 N HN 0.197 nan 8.380 nan 0.000 0.426 153 S N 0.141 115.886 115.700 0.076 0.000 2.348 153 S HA 0.006 4.476 4.470 0.000 0.000 0.221 153 S C 1.905 176.547 174.600 0.071 0.000 1.033 153 S CA 0.797 59.034 58.200 0.062 0.000 1.010 153 S CB -0.310 62.925 63.200 0.059 0.000 0.891 153 S HN 0.237 nan 8.310 nan 0.000 0.442 154 I N 0.960 121.597 120.570 0.112 0.000 2.127 154 I HA -0.187 3.983 4.170 0.000 0.000 0.241 154 I C 2.344 178.459 176.117 -0.004 0.000 1.075 154 I CA 0.956 62.299 61.300 0.072 0.000 1.334 154 I CB -0.432 37.650 38.000 0.136 0.000 1.040 154 I HN 0.308 nan 8.210 nan 0.000 0.405 155 L N 1.030 122.303 121.223 0.083 0.000 2.043 155 L HA -0.238 4.102 4.340 0.000 0.000 0.212 155 L C 2.654 179.539 176.870 0.025 0.000 1.075 155 L CA 2.213 57.084 54.840 0.052 0.000 0.752 155 L CB -0.970 41.193 42.059 0.173 0.000 0.891 155 L HN 0.240 nan 8.230 nan 0.000 0.432 156 A N -0.491 122.350 122.820 0.035 0.000 1.865 156 A HA -0.308 4.012 4.320 0.000 0.000 0.217 156 A C 2.089 179.660 177.584 -0.022 0.000 1.191 156 A CA 2.064 54.103 52.037 0.005 0.000 0.623 156 A CB -0.737 18.270 19.000 0.011 0.000 0.826 156 A HN 0.699 nan 8.150 nan 0.000 0.444 157 Q N -1.080 118.711 119.800 -0.016 0.000 2.378 157 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 157 Q C 1.281 177.255 176.000 -0.043 0.000 0.954 157 Q CA 1.277 57.066 55.803 -0.024 0.000 0.901 157 Q CB -0.268 28.467 28.738 -0.006 0.000 0.981 157 Q HN 0.511 nan 8.270 nan 0.000 0.483 158 N N 0.523 119.185 118.700 -0.064 0.000 2.409 158 N HA -0.046 4.694 4.740 0.000 0.000 0.179 158 N C 1.261 176.727 175.510 -0.074 0.000 1.032 158 N CA 1.315 54.309 53.050 -0.092 0.000 0.898 158 N CB 0.316 38.701 38.487 -0.170 0.000 0.971 158 N HN 0.524 nan 8.380 nan 0.000 0.441 159 S N -2.323 113.340 115.700 -0.061 0.000 2.506 159 S HA 0.334 4.804 4.470 0.000 0.000 0.219 159 S C 1.492 176.031 174.600 -0.102 0.000 1.031 159 S CA 0.527 58.685 58.200 -0.070 0.000 0.911 159 S CB 0.769 63.932 63.200 -0.061 0.000 0.812 159 S HN 0.279 nan 8.310 nan 0.000 0.497 160 G N 0.972 109.720 108.800 -0.087 0.000 2.199 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 160 G C 0.078 174.914 174.900 -0.106 0.000 0.982 160 G CA 0.141 45.191 45.100 -0.083 0.000 0.632 160 G HN 0.509 nan 8.290 nan 0.000 0.529 161 Q N 1.020 120.726 119.800 -0.157 0.000 2.471 161 Q HA 0.497 4.837 4.340 0.000 0.000 0.223 161 Q C 1.184 177.128 176.000 -0.094 0.000 1.045 161 Q CA 0.574 56.269 55.803 -0.180 0.000 0.956 161 Q CB 1.095 29.649 28.738 -0.306 0.000 1.249 161 Q HN 0.814 nan 8.270 nan 0.000 0.549 162 S N -0.274 115.381 115.700 -0.073 0.000 2.634 162 S HA 0.195 4.665 4.470 0.000 0.000 0.261 162 S C 1.139 175.726 174.600 -0.022 0.000 1.271 162 S CA -0.673 57.503 58.200 -0.039 0.000 0.985 162 S CB 0.429 63.610 63.200 -0.031 0.000 0.968 162 S HN 0.660 nan 8.310 nan 0.000 0.568 163 L N 0.509 121.726 121.223 -0.009 0.000 2.095 163 L HA -0.037 4.303 4.340 0.000 0.000 0.204 163 L C 2.719 179.591 176.870 0.002 0.000 1.080 163 L CA 1.412 56.254 54.840 0.003 0.000 0.759 163 L CB -0.668 41.395 42.059 0.005 0.000 0.914 163 L HN 0.856 nan 8.230 nan 0.000 0.439 164 E N -0.499 119.698 120.200 -0.005 0.000 2.086 164 E HA -0.358 3.992 4.350 0.000 0.000 0.200 164 E C 2.008 178.603 176.600 -0.007 0.000 1.012 164 E CA 1.666 58.062 56.400 -0.007 0.000 0.812 164 E CB -0.155 29.539 29.700 -0.010 0.000 0.743 164 E HN 0.365 nan 8.360 nan 0.000 0.453 165 Q N 0.543 120.338 119.800 -0.007 0.000 2.079 165 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 165 Q C 2.022 178.042 176.000 0.034 0.000 0.974 165 Q CA 1.262 57.066 55.803 0.002 0.000 0.840 165 Q CB -0.007 28.723 28.738 -0.014 0.000 0.898 165 Q HN 0.236 nan 8.270 nan 0.000 0.430 166 I N 0.310 120.909 120.570 0.047 0.000 2.252 166 I HA -0.168 4.002 4.170 0.000 0.000 0.245 166 I C 2.150 178.294 176.117 0.044 0.000 1.102 166 I CA 1.307 62.664 61.300 0.096 0.000 1.385 166 I CB -1.693 36.363 38.000 0.094 0.000 1.064 166 I HN 0.295 nan 8.210 nan 0.000 0.414 167 A N 1.118 123.950 122.820 0.019 0.000 1.883 167 A HA -0.226 4.094 4.320 0.000 0.000 0.217 167 A C 2.343 179.913 177.584 -0.024 0.000 1.186 167 A CA 1.698 53.735 52.037 -0.000 0.000 0.624 167 A CB -0.517 18.481 19.000 -0.003 0.000 0.822 167 A HN 0.373 nan 8.150 nan 0.000 0.444 168 K N -0.676 119.704 120.400 -0.034 0.000 2.155 168 K HA -0.089 4.231 4.320 0.000 0.000 0.203 168 K C 1.144 177.670 176.600 -0.124 0.000 1.052 168 K CA 1.246 57.496 56.287 -0.061 0.000 0.948 168 K CB -0.128 32.341 32.500 -0.051 0.000 0.728 168 K HN 0.368 nan 8.250 nan 0.000 0.448 169 D N 0.002 120.305 120.400 -0.161 0.000 2.249 169 D HA -0.073 4.567 4.640 0.000 0.000 0.205 169 D C 1.629 177.731 176.300 -0.330 0.000 0.962 169 D CA 1.233 54.991 54.000 -0.404 0.000 0.860 169 D CB 0.130 40.639 40.800 -0.484 0.000 0.955 169 D HN 0.288 nan 8.370 nan 0.000 0.505 170 T N -2.420 112.068 114.554 -0.109 0.000 3.105 170 T HA 0.035 4.385 4.350 0.000 0.000 0.253 170 T C 1.207 175.901 174.700 -0.010 0.000 1.047 170 T CA -0.095 61.998 62.100 -0.012 0.000 0.944 170 T CB 0.342 69.243 68.868 0.055 0.000 1.016 170 T HN -0.195 nan 8.240 nan 0.000 0.544 171 D N 1.486 121.859 120.400 -0.044 0.000 2.221 171 D HA -0.055 4.585 4.640 0.000 0.000 0.204 171 D C 0.930 177.220 176.300 -0.016 0.000 0.982 171 D CA 1.005 54.985 54.000 -0.034 0.000 0.857 171 D CB 0.298 41.074 40.800 -0.040 0.000 0.934 171 D HN 0.461 nan 8.370 nan 0.000 0.475 172 R N -0.630 119.873 120.500 0.004 0.000 2.781 172 R HA 0.240 4.580 4.340 0.000 0.000 0.269 172 R C -1.346 175.014 176.300 0.100 0.000 1.025 172 R CA -0.922 55.206 56.100 0.047 0.000 0.914 172 R CB 1.012 31.339 30.300 0.045 0.000 1.236 172 R HN -0.078 nan 8.270 nan 0.000 0.465 173 D N 1.571 122.057 120.400 0.143 0.000 2.520 173 D HA -0.056 4.584 4.640 0.000 0.000 0.243 173 D C -0.860 175.548 176.300 0.181 0.000 1.160 173 D CA 0.967 55.046 54.000 0.131 0.000 0.877 173 D CB 0.118 41.022 40.800 0.173 0.000 1.150 173 D HN 0.127 nan 8.370 nan 0.000 0.494 174 F N 4.313 124.176 119.950 -0.145 0.000 2.325 174 F HA 0.267 4.794 4.527 0.000 0.000 0.369 174 F C -1.048 174.604 175.800 -0.247 0.000 1.095 174 F CA -1.174 56.749 58.000 -0.129 0.000 1.082 174 F CB -0.082 38.830 39.000 -0.148 0.000 1.289 174 F HN 0.174 nan 8.300 nan 0.000 0.462 175 Y N 5.577 125.785 120.300 -0.153 0.000 2.301 175 Y HA 0.607 5.157 4.550 -0.000 0.000 0.325 175 Y C 0.322 175.954 175.900 -0.447 0.000 1.203 175 Y CA -0.164 57.789 58.100 -0.244 0.000 1.255 175 Y CB 1.291 39.682 38.460 -0.114 0.000 1.232 175 Y HN 0.474 nan 8.280 nan 0.000 0.501 176 M N 1.244 120.715 119.600 -0.214 0.000 2.578 176 M HA 0.336 4.816 4.480 0.000 0.000 0.276 176 M C -0.883 175.348 176.300 -0.114 0.000 1.245 176 M CA -0.794 54.350 55.300 -0.260 0.000 0.871 176 M CB 2.559 34.918 32.600 -0.402 0.000 1.722 176 M HN 0.663 nan 8.290 nan 0.000 0.473 177 S N 0.493 116.137 115.700 -0.093 0.000 2.687 177 S HA 0.680 5.150 4.470 0.000 0.000 0.283 177 S C 0.906 175.474 174.600 -0.053 0.000 1.170 177 S CA -0.183 57.987 58.200 -0.049 0.000 1.008 177 S CB 1.565 64.743 63.200 -0.035 0.000 1.026 177 S HN 0.810 nan 8.310 nan 0.000 0.541 178 A N 1.255 124.051 122.820 -0.040 0.000 1.948 178 A HA -0.145 4.175 4.320 0.000 0.000 0.220 178 A C 2.140 179.708 177.584 -0.026 0.000 1.177 178 A CA 1.885 53.903 52.037 -0.032 0.000 0.636 178 A CB -0.904 18.076 19.000 -0.033 0.000 0.815 178 A HN 0.914 nan 8.150 nan 0.000 0.449 179 K N -0.255 120.126 120.400 -0.032 0.000 2.026 179 K HA -0.189 4.131 4.320 0.000 0.000 0.208 179 K C 1.902 178.498 176.600 -0.006 0.000 1.048 179 K CA 1.766 58.042 56.287 -0.018 0.000 0.929 179 K CB -0.186 32.301 32.500 -0.022 0.000 0.713 179 K HN 0.670 nan 8.250 nan 0.000 0.439 180 E N -0.061 120.126 120.200 -0.021 0.000 2.107 180 E HA -0.132 4.218 4.350 0.000 0.000 0.191 180 E C 1.922 178.526 176.600 0.006 0.000 0.982 180 E CA 0.847 57.239 56.400 -0.014 0.000 0.809 180 E CB -0.069 29.590 29.700 -0.068 0.000 0.756 180 E HN 0.375 nan 8.360 nan 0.000 0.459 181 A N 1.919 124.721 122.820 -0.031 0.000 1.972 181 A HA -0.196 4.124 4.320 0.000 0.000 0.219 181 A C 2.122 179.742 177.584 0.059 0.000 1.169 181 A CA 1.207 53.241 52.037 -0.005 0.000 0.635 181 A CB -0.259 18.714 19.000 -0.044 0.000 0.810 181 A HN -0.040 nan 8.150 nan 0.000 0.446 182 K N 0.142 120.564 120.400 0.037 0.000 2.062 182 K HA -0.119 4.201 4.320 0.000 0.000 0.205 182 K C 1.601 178.236 176.600 0.057 0.000 1.051 182 K CA 1.753 58.063 56.287 0.039 0.000 0.941 182 K CB -0.254 32.263 32.500 0.027 0.000 0.719 182 K HN 0.412 nan 8.250 nan 0.000 0.440 183 E N -0.789 119.452 120.200 0.067 0.000 2.338 183 E HA -0.140 4.210 4.350 0.000 0.000 0.197 183 E C 1.348 178.025 176.600 0.129 0.000 1.007 183 E CA 0.653 57.101 56.400 0.079 0.000 0.849 183 E CB -0.131 29.614 29.700 0.075 0.000 0.774 183 E HN 0.309 nan 8.360 nan 0.000 0.506 184 Y N -1.157 119.149 120.300 0.011 0.000 2.503 184 Y HA 0.194 4.744 4.550 -0.000 0.000 0.278 184 Y C 1.473 177.384 175.900 0.018 0.000 1.111 184 Y CA 1.108 59.228 58.100 0.033 0.000 1.270 184 Y CB 0.919 39.409 38.460 0.050 0.000 1.063 184 Y HN 0.041 nan 8.280 nan 0.000 0.548 185 G N -0.479 108.373 108.800 0.086 0.000 2.168 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.197 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.197 185 G C 0.845 175.763 174.900 0.030 0.000 0.997 185 G CA 0.308 45.413 45.100 0.007 0.000 0.658 185 G HN 0.342 nan 8.290 nan 0.000 0.513 186 L N 0.148 121.424 121.223 0.088 0.000 2.162 186 L HA 0.369 4.709 4.340 0.000 0.000 0.205 186 L C 1.670 178.526 176.870 -0.023 0.000 1.086 186 L CA 1.361 56.225 54.840 0.040 0.000 0.778 186 L CB -0.253 41.843 42.059 0.061 0.000 0.928 186 L HN 0.585 nan 8.230 nan 0.000 0.446 187 I N -5.557 115.006 120.570 -0.012 0.000 3.002 187 I HA 0.365 4.535 4.170 0.000 0.000 0.310 187 I C -0.127 175.975 176.117 -0.025 0.000 1.087 187 I CA -0.767 60.509 61.300 -0.040 0.000 1.017 187 I CB 1.872 39.862 38.000 -0.016 0.000 1.226 187 I HN -0.206 nan 8.210 nan 0.000 0.443 188 D N 0.925 121.301 120.400 -0.039 0.000 2.380 188 D HA 0.112 4.752 4.640 0.000 0.000 0.212 188 D C 0.136 176.483 176.300 0.078 0.000 1.021 188 D CA 0.931 54.931 54.000 0.001 0.000 0.884 188 D CB 0.860 41.634 40.800 -0.042 0.000 1.001 188 D HN 0.523 nan 8.370 nan 0.000 0.506 189 K N 0.357 120.851 120.400 0.157 0.000 2.551 189 K HA 0.344 4.664 4.320 0.000 0.000 0.269 189 K C -1.859 174.834 176.600 0.155 0.000 0.949 189 K CA -0.529 55.861 56.287 0.171 0.000 0.849 189 K CB 2.675 35.310 32.500 0.226 0.000 1.411 189 K HN -0.334 nan 8.250 nan 0.000 0.432 190 V N 4.357 124.310 119.914 0.066 0.000 2.294 190 V HA 0.212 4.332 4.120 0.000 0.000 0.272 190 V C -0.100 175.988 176.094 -0.010 0.000 1.027 190 V CA -0.748 61.569 62.300 0.028 0.000 0.823 190 V CB 0.957 32.777 31.823 -0.006 0.000 1.030 190 V HN 0.634 nan 8.190 nan 0.000 0.457 191 L N 6.721 127.927 121.223 -0.027 0.000 2.679 191 L HA 0.085 4.425 4.340 0.000 0.000 0.241 191 L C 1.188 178.028 176.870 -0.050 0.000 1.441 191 L CA 0.744 55.537 54.840 -0.079 0.000 1.181 191 L CB -1.112 40.871 42.059 -0.126 0.000 1.451 191 L HN 0.774 nan 8.230 nan 0.000 0.446 192 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 192 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481