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 2zl2_1_D 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 0.000 176.290 176.300 -0.017 0.000 2.045 20 D CA 0.000 54.003 54.000 0.005 0.000 0.868 20 D CB 0.000 40.822 40.800 0.036 0.000 0.688 21 I N 3.625 124.141 120.570 -0.091 0.000 2.161 21 I HA -0.333 3.837 4.170 0.000 0.000 0.246 21 I C 1.152 177.160 176.117 -0.181 0.000 1.048 21 I CA 2.066 63.254 61.300 -0.187 0.000 1.314 21 I CB -0.326 37.470 38.000 -0.340 0.000 1.014 21 I HN 0.652 nan 8.210 nan 0.000 0.418 22 Y N -0.187 120.100 120.300 -0.022 0.000 2.200 22 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 22 Y C 2.733 178.623 175.900 -0.017 0.000 1.137 22 Y CA 1.483 59.570 58.100 -0.022 0.000 1.163 22 Y CB -0.584 37.865 38.460 -0.019 0.000 0.988 22 Y HN 0.122 nan 8.280 nan 0.000 0.518 23 S N -0.159 115.622 115.700 0.135 0.000 2.399 23 S HA -0.182 4.288 4.470 0.000 0.000 0.231 23 S C 2.051 176.683 174.600 0.053 0.000 1.022 23 S CA 0.800 59.039 58.200 0.065 0.000 0.983 23 S CB -0.242 62.974 63.200 0.027 0.000 0.803 23 S HN 0.276 nan 8.310 nan 0.000 0.480 24 R N 1.311 121.829 120.500 0.030 0.000 2.081 24 R HA 0.045 4.385 4.340 0.000 0.000 0.235 24 R C 2.010 178.324 176.300 0.023 0.000 1.131 24 R CA 1.220 57.329 56.100 0.014 0.000 0.960 24 R CB -0.866 29.423 30.300 -0.019 0.000 0.856 24 R HN 0.427 nan 8.270 nan 0.000 0.436 25 L N 0.331 121.569 121.223 0.025 0.000 2.217 25 L HA -0.134 4.206 4.340 0.000 0.000 0.211 25 L C 2.276 179.187 176.870 0.068 0.000 1.107 25 L CA 0.218 55.074 54.840 0.025 0.000 0.783 25 L CB -0.300 41.765 42.059 0.009 0.000 0.919 25 L HN 0.129 nan 8.230 nan 0.000 0.442 26 L N 0.242 121.524 121.223 0.098 0.000 2.275 26 L HA -0.187 4.153 4.340 0.000 0.000 0.215 26 L C 2.310 179.280 176.870 0.167 0.000 1.119 26 L CA 1.683 56.608 54.840 0.142 0.000 0.790 26 L CB -0.520 41.620 42.059 0.136 0.000 0.919 26 L HN 0.101 nan 8.230 nan 0.000 0.443 27 K N -1.026 119.448 120.400 0.124 0.000 2.366 27 K HA -0.081 4.239 4.320 0.000 0.000 0.198 27 K C 0.601 177.248 176.600 0.078 0.000 1.044 27 K CA 1.019 57.374 56.287 0.115 0.000 0.973 27 K CB 0.132 32.682 32.500 0.084 0.000 0.767 27 K HN 0.279 nan 8.250 nan 0.000 0.475 28 D N 0.465 120.904 120.400 0.066 0.000 2.342 28 D HA 0.069 4.709 4.640 0.000 0.000 0.221 28 D C -0.285 176.053 176.300 0.063 0.000 1.101 28 D CA 0.106 54.135 54.000 0.049 0.000 0.837 28 D CB 0.569 41.387 40.800 0.029 0.000 0.938 28 D HN 0.085 nan 8.370 nan 0.000 0.508 29 R N -0.488 120.062 120.500 0.084 0.000 3.872 29 R HA -0.167 4.173 4.340 0.000 0.000 0.341 29 R C -0.384 175.990 176.300 0.123 0.000 1.172 29 R CA 0.338 56.495 56.100 0.095 0.000 0.901 29 R CB -2.816 27.527 30.300 0.071 0.000 1.422 29 R HN 0.307 nan 8.270 nan 0.000 0.523 30 I N 1.122 121.762 120.570 0.117 0.000 2.321 30 I HA 0.333 4.503 4.170 0.000 0.000 0.291 30 I C 0.508 176.706 176.117 0.135 0.000 0.998 30 I CA -0.889 60.489 61.300 0.130 0.000 1.227 30 I CB 1.968 39.980 38.000 0.020 0.000 1.368 30 I HN -0.278 nan 8.210 nan 0.000 0.466 31 V N 7.594 127.619 119.914 0.185 0.000 2.495 31 V HA 0.424 4.544 4.120 0.000 0.000 0.298 31 V C -0.163 176.038 176.094 0.178 0.000 1.031 31 V CA -0.585 61.809 62.300 0.156 0.000 0.871 31 V CB 2.191 34.101 31.823 0.146 0.000 0.988 31 V HN 0.486 nan 8.190 nan 0.000 0.432 32 L N 5.452 126.745 121.223 0.117 0.000 2.276 32 L HA 0.523 4.863 4.340 0.000 0.000 0.286 32 L C -0.678 176.227 176.870 0.059 0.000 1.024 32 L CA -0.508 54.401 54.840 0.115 0.000 0.826 32 L CB 1.533 43.664 42.059 0.120 0.000 1.211 32 L HN 0.527 nan 8.230 nan 0.000 0.422 33 L N 5.041 126.321 121.223 0.094 0.000 2.283 33 L HA 0.572 4.912 4.340 0.000 0.000 0.281 33 L C -0.156 176.748 176.870 0.057 0.000 1.033 33 L CA 0.264 55.140 54.840 0.059 0.000 0.848 33 L CB 0.985 43.088 42.059 0.074 0.000 1.226 33 L HN 0.578 nan 8.230 nan 0.000 0.429 34 S N 3.048 118.765 115.700 0.028 0.000 2.541 34 S HA 1.011 5.481 4.470 0.000 0.000 0.280 34 S C -0.119 174.491 174.600 0.017 0.000 1.112 34 S CA -0.072 58.149 58.200 0.034 0.000 0.925 34 S CB 1.578 64.808 63.200 0.050 0.000 1.067 34 S HN 1.788 nan 8.310 nan 0.000 0.479 35 G N 1.825 110.638 108.800 0.022 0.000 2.610 35 G HA2 -0.026 3.934 3.960 0.000 0.000 0.304 35 G HA3 -0.026 3.934 3.960 0.000 0.000 0.304 35 G C -0.864 174.043 174.900 0.013 0.000 1.309 35 G CA -0.688 44.421 45.100 0.015 0.000 0.906 35 G HN 0.957 nan 8.290 nan 0.000 0.521 36 E N -0.824 119.382 120.200 0.010 0.000 2.422 36 E HA 0.366 4.716 4.350 0.000 0.000 0.260 36 E C 0.179 176.782 176.600 0.006 0.000 1.108 36 E CA 0.256 56.661 56.400 0.009 0.000 0.943 36 E CB 0.733 30.439 29.700 0.009 0.000 0.961 36 E HN 0.418 nan 8.360 nan 0.000 0.443 37 I N 2.522 123.096 120.570 0.007 0.000 2.378 37 I HA 0.243 4.413 4.170 0.000 0.000 0.291 37 I C 0.157 176.274 176.117 0.001 0.000 0.992 37 I CA -0.231 61.072 61.300 0.005 0.000 1.154 37 I CB 0.964 38.969 38.000 0.009 0.000 1.315 37 I HN 0.611 nan 8.210 nan 0.000 0.448 38 N N 2.472 121.171 118.700 -0.001 0.000 3.316 38 N HA 0.327 5.067 4.740 0.000 0.000 0.300 38 N C -0.319 175.187 175.510 -0.005 0.000 1.567 38 N CA -0.765 52.282 53.050 -0.004 0.000 0.821 38 N CB 1.086 39.570 38.487 -0.004 0.000 1.748 38 N HN 0.205 nan 8.380 nan 0.000 0.603 39 D N 0.400 120.796 120.400 -0.007 0.000 2.104 39 D HA -0.173 4.467 4.640 0.000 0.000 0.194 39 D C 1.865 178.160 176.300 -0.008 0.000 0.994 39 D CA 1.531 55.526 54.000 -0.008 0.000 0.830 39 D CB -0.465 40.330 40.800 -0.010 0.000 0.959 39 D HN 0.479 nan 8.370 nan 0.000 0.452 40 S N -0.278 115.416 115.700 -0.009 0.000 2.359 40 S HA -0.143 4.327 4.470 0.000 0.000 0.224 40 S C 2.106 176.698 174.600 -0.013 0.000 1.035 40 S CA 1.314 59.507 58.200 -0.012 0.000 1.018 40 S CB -0.341 62.851 63.200 -0.013 0.000 0.876 40 S HN 0.072 nan 8.310 nan 0.000 0.448 41 V N 2.023 121.929 119.914 -0.012 0.000 2.515 41 V HA -0.031 4.089 4.120 0.000 0.000 0.250 41 V C 2.871 178.962 176.094 -0.004 0.000 1.058 41 V CA 1.497 63.789 62.300 -0.014 0.000 1.064 41 V CB -1.306 30.509 31.823 -0.012 0.000 0.675 41 V HN 0.629 nan 8.190 nan 0.000 0.461 42 A N 0.900 123.721 122.820 0.001 0.000 1.877 42 A HA -0.204 4.116 4.320 0.000 0.000 0.216 42 A C 2.543 180.133 177.584 0.011 0.000 1.186 42 A CA 2.229 54.272 52.037 0.011 0.000 0.620 42 A CB -0.762 18.243 19.000 0.008 0.000 0.822 42 A HN 0.675 nan 8.150 nan 0.000 0.443 43 S N -0.708 114.994 115.700 0.002 0.000 2.423 43 S HA -0.121 4.349 4.470 0.000 0.000 0.231 43 S C 2.066 176.669 174.600 0.004 0.000 1.014 43 S CA 1.528 59.729 58.200 0.002 0.000 0.965 43 S CB -0.605 62.592 63.200 -0.004 0.000 0.785 43 S HN 0.574 nan 8.310 nan 0.000 0.495 44 S N 1.399 117.097 115.700 -0.004 0.000 2.355 44 S HA -0.007 4.463 4.470 0.000 0.000 0.222 44 S C 1.853 176.456 174.600 0.006 0.000 1.031 44 S CA 0.982 59.175 58.200 -0.012 0.000 0.993 44 S CB -0.508 62.673 63.200 -0.032 0.000 0.859 44 S HN 0.451 nan 8.310 nan 0.000 0.453 45 I N 1.829 122.408 120.570 0.016 0.000 2.179 45 I HA -0.087 4.083 4.170 0.000 0.000 0.242 45 I C 2.488 178.641 176.117 0.060 0.000 1.088 45 I CA 0.966 62.291 61.300 0.040 0.000 1.357 45 I CB -1.601 36.427 38.000 0.046 0.000 1.051 45 I HN 0.204 nan 8.210 nan 0.000 0.409 46 V N 1.474 121.419 119.914 0.051 0.000 2.287 46 V HA -0.279 3.841 4.120 0.000 0.000 0.248 46 V C 2.857 178.997 176.094 0.077 0.000 1.053 46 V CA 1.829 64.165 62.300 0.060 0.000 1.027 46 V CB -1.232 30.612 31.823 0.035 0.000 0.646 46 V HN 0.466 nan 8.190 nan 0.000 0.447 47 A N -0.732 122.123 122.820 0.060 0.000 1.948 47 A HA -0.329 3.991 4.320 0.000 0.000 0.220 47 A C 2.175 179.831 177.584 0.120 0.000 1.177 47 A CA 2.245 54.323 52.037 0.069 0.000 0.636 47 A CB -0.475 18.540 19.000 0.025 0.000 0.815 47 A HN 0.675 nan 8.150 nan 0.000 0.449 48 Q N -0.638 119.229 119.800 0.112 0.000 2.137 48 Q HA 0.042 4.382 4.340 0.000 0.000 0.198 48 Q C 2.083 178.216 176.000 0.223 0.000 0.960 48 Q CA 1.041 56.951 55.803 0.179 0.000 0.847 48 Q CB -0.240 28.572 28.738 0.122 0.000 0.915 48 Q HN 0.680 nan 8.270 nan 0.000 0.448 49 L N 0.343 121.659 121.223 0.155 0.000 1.994 49 L HA -0.206 4.135 4.340 0.000 0.000 0.208 49 L C 2.359 179.308 176.870 0.132 0.000 1.071 49 L CA 1.093 56.012 54.840 0.133 0.000 0.745 49 L CB -0.581 41.547 42.059 0.116 0.000 0.892 49 L HN 0.257 nan 8.230 nan 0.000 0.431 50 L N -0.942 120.369 121.223 0.147 0.000 1.990 50 L HA -0.292 4.048 4.340 0.000 0.000 0.213 50 L C 2.642 179.596 176.870 0.140 0.000 1.072 50 L CA 1.528 56.453 54.840 0.142 0.000 0.755 50 L CB -0.709 41.440 42.059 0.148 0.000 0.889 50 L HN 0.180 nan 8.230 nan 0.000 0.432 51 F N 0.960 120.936 119.950 0.044 0.000 2.027 51 F HA -0.300 4.227 4.527 0.000 0.000 0.297 51 F C 2.277 178.097 175.800 0.033 0.000 1.129 51 F CA 1.783 59.804 58.000 0.035 0.000 1.195 51 F CB -0.606 38.413 39.000 0.032 0.000 0.960 51 F HN -0.129 nan 8.300 nan 0.000 0.485 52 L N 0.151 121.288 121.223 -0.144 0.000 2.263 52 L HA -0.239 4.101 4.340 0.000 0.000 0.216 52 L C 2.502 179.256 176.870 -0.193 0.000 1.111 52 L CA 1.808 56.493 54.840 -0.258 0.000 0.773 52 L CB -0.794 41.264 42.059 -0.001 0.000 0.906 52 L HN 0.429 nan 8.230 nan 0.000 0.439 53 E N 0.223 120.361 120.200 -0.103 0.000 2.152 53 E HA -0.177 4.173 4.350 0.000 0.000 0.192 53 E C 2.181 178.715 176.600 -0.110 0.000 0.983 53 E CA 0.937 57.291 56.400 -0.077 0.000 0.818 53 E CB 0.107 29.790 29.700 -0.029 0.000 0.758 53 E HN 0.462 nan 8.360 nan 0.000 0.467 54 A N 1.025 123.761 122.820 -0.139 0.000 1.970 54 A HA -0.082 4.238 4.320 0.000 0.000 0.216 54 A C 1.887 179.361 177.584 -0.182 0.000 1.170 54 A CA 0.768 52.729 52.037 -0.126 0.000 0.645 54 A CB -0.171 18.781 19.000 -0.080 0.000 0.816 54 A HN 0.153 nan 8.150 nan 0.000 0.447 55 E N -0.198 119.806 120.200 -0.327 0.000 2.204 55 E HA -0.067 4.283 4.350 0.000 0.000 0.194 55 E C -0.345 176.150 176.600 -0.176 0.000 0.989 55 E CA 0.905 57.115 56.400 -0.317 0.000 0.824 55 E CB 0.118 29.494 29.700 -0.539 0.000 0.756 55 E HN 0.577 nan 8.360 nan 0.000 0.477 56 D N -1.280 119.032 120.400 -0.147 0.000 2.369 56 D HA -0.002 4.638 4.640 0.000 0.000 0.185 56 D C -2.476 173.779 176.300 -0.074 0.000 1.253 56 D CA -0.659 53.287 54.000 -0.089 0.000 1.107 56 D CB 0.812 41.569 40.800 -0.073 0.000 1.588 56 D HN -0.152 nan 8.370 nan 0.000 0.561 57 P HA -0.017 nan 4.420 nan 0.000 0.244 57 P C 0.653 177.928 177.300 -0.042 0.000 1.211 57 P CA 0.496 63.562 63.100 -0.057 0.000 0.760 57 P CB 0.778 32.441 31.700 -0.061 0.000 0.961 58 E N 0.812 120.990 120.200 -0.036 0.000 2.075 58 E HA 0.086 4.436 4.350 0.000 0.000 0.193 58 E C 0.662 177.254 176.600 -0.014 0.000 0.950 58 E CA 0.322 56.708 56.400 -0.024 0.000 0.859 58 E CB -0.463 29.224 29.700 -0.022 0.000 0.846 58 E HN 0.309 nan 8.360 nan 0.000 0.467 59 K N 2.221 122.614 120.400 -0.012 0.000 2.542 59 K HA -0.009 4.311 4.320 0.000 0.000 0.276 59 K C 0.009 176.615 176.600 0.010 0.000 0.963 59 K CA 0.250 56.537 56.287 0.001 0.000 0.975 59 K CB 0.206 32.706 32.500 0.000 0.000 0.901 59 K HN 0.082 nan 8.250 nan 0.000 0.506 60 D N 1.379 121.793 120.400 0.025 0.000 2.329 60 D HA 0.049 4.689 4.640 0.000 0.000 0.246 60 D C 1.358 177.690 176.300 0.053 0.000 1.111 60 D CA -0.309 53.714 54.000 0.039 0.000 0.941 60 D CB 0.782 41.613 40.800 0.051 0.000 1.169 60 D HN 0.214 nan 8.370 nan 0.000 0.441 61 I N -0.073 120.537 120.570 0.066 0.000 2.405 61 I HA 0.081 4.251 4.170 0.000 0.000 0.236 61 I C 1.202 177.392 176.117 0.121 0.000 1.071 61 I CA 0.891 62.245 61.300 0.089 0.000 1.398 61 I CB -1.366 36.688 38.000 0.091 0.000 1.162 61 I HN 0.663 nan 8.210 nan 0.000 0.432 62 G N 2.778 111.644 108.800 0.110 0.000 2.799 62 G HA2 -0.180 3.780 3.960 0.000 0.000 0.271 62 G HA3 -0.180 3.780 3.960 0.000 0.000 0.271 62 G C -0.566 174.432 174.900 0.162 0.000 1.067 62 G CA -0.315 44.847 45.100 0.102 0.000 1.251 62 G HN 0.258 nan 8.290 nan 0.000 0.560 63 L N 3.225 124.505 121.223 0.095 0.000 2.295 63 L HA 0.668 5.008 4.340 0.000 0.000 0.288 63 L C -0.077 176.852 176.870 0.098 0.000 1.079 63 L CA -1.355 53.571 54.840 0.144 0.000 0.830 63 L CB -0.193 41.930 42.059 0.107 0.000 1.200 63 L HN 0.333 nan 8.230 nan 0.000 0.438 64 Y N 5.933 126.278 120.300 0.075 0.000 2.393 64 Y HA 0.390 4.940 4.550 0.000 0.000 0.338 64 Y C 0.281 176.219 175.900 0.063 0.000 1.029 64 Y CA -0.060 58.083 58.100 0.070 0.000 1.239 64 Y CB 0.494 38.994 38.460 0.067 0.000 1.170 64 Y HN 0.420 nan 8.280 nan 0.000 0.515 65 I N 4.059 124.716 120.570 0.145 0.000 2.389 65 I HA 0.250 4.420 4.170 0.000 0.000 0.288 65 I C -0.278 175.894 176.117 0.091 0.000 0.999 65 I CA -0.662 60.699 61.300 0.103 0.000 1.129 65 I CB 1.399 39.437 38.000 0.062 0.000 1.288 65 I HN 0.534 nan 8.210 nan 0.000 0.444 66 N N 4.743 123.494 118.700 0.084 0.000 2.752 66 N HA 0.207 4.947 4.740 0.000 0.000 0.260 66 N C -1.404 174.135 175.510 0.049 0.000 1.562 66 N CA -0.101 52.990 53.050 0.068 0.000 0.788 66 N CB 1.149 39.685 38.487 0.081 0.000 1.192 66 N HN 0.602 nan 8.380 nan 0.000 0.503 67 S N 1.366 117.086 115.700 0.034 0.000 2.568 67 S HA 0.700 5.170 4.470 0.000 0.000 0.293 67 S C -2.380 172.222 174.600 0.003 0.000 1.089 67 S CA -1.347 56.866 58.200 0.022 0.000 0.945 67 S CB 1.998 65.212 63.200 0.024 0.000 1.077 67 S HN 0.275 nan 8.310 nan 0.000 0.485 68 P HA 0.343 nan 4.420 nan 0.000 0.267 68 P C 0.748 178.028 177.300 -0.033 0.000 1.289 68 P CA 0.560 63.651 63.100 -0.015 0.000 0.866 68 P CB 0.138 31.843 31.700 0.008 0.000 1.309 69 G N -1.089 107.700 108.800 -0.019 0.000 2.384 69 G HA2 0.308 4.268 3.960 0.000 0.000 0.204 69 G HA3 0.308 4.268 3.960 0.000 0.000 0.204 69 G C -0.319 174.584 174.900 0.005 0.000 1.237 69 G CA -0.309 44.782 45.100 -0.015 0.000 1.060 69 G HN 0.566 nan 8.290 nan 0.000 0.514 70 G N -2.657 106.151 108.800 0.013 0.000 2.455 70 G HA2 0.536 4.496 3.960 0.000 0.000 0.223 70 G HA3 0.536 4.496 3.960 0.000 0.000 0.223 70 G C -0.609 174.292 174.900 0.002 0.000 1.226 70 G CA 0.591 45.697 45.100 0.010 0.000 0.948 70 G HN 1.816 nan 8.290 nan 0.000 0.478 71 V N 2.036 121.946 119.914 -0.007 0.000 2.585 71 V HA 0.149 4.269 4.120 0.000 0.000 0.296 71 V C 1.948 178.020 176.094 -0.036 0.000 1.035 71 V CA 0.427 62.717 62.300 -0.017 0.000 1.084 71 V CB 0.806 32.620 31.823 -0.015 0.000 0.953 71 V HN 0.582 nan 8.190 nan 0.000 0.483 72 I N 3.808 124.347 120.570 -0.050 0.000 2.099 72 I HA -0.231 3.939 4.170 0.000 0.000 0.239 72 I C 2.609 178.673 176.117 -0.088 0.000 1.066 72 I CA 2.028 63.274 61.300 -0.091 0.000 1.324 72 I CB -0.594 37.352 38.000 -0.090 0.000 1.037 72 I HN 0.926 nan 8.210 nan 0.000 0.401 73 T N -1.814 112.707 114.554 -0.055 0.000 2.788 73 T HA -0.130 4.220 4.350 0.000 0.000 0.268 73 T C 1.933 176.618 174.700 -0.026 0.000 1.044 73 T CA 1.625 63.702 62.100 -0.038 0.000 1.139 73 T CB -0.575 68.276 68.868 -0.028 0.000 0.867 73 T HN 0.250 nan 8.240 nan 0.000 0.454 74 S N 1.622 117.308 115.700 -0.024 0.000 2.368 74 S HA 0.086 4.556 4.470 0.000 0.000 0.224 74 S C 2.468 177.068 174.600 0.000 0.000 1.029 74 S CA 0.974 59.168 58.200 -0.010 0.000 0.988 74 S CB -1.087 62.108 63.200 -0.009 0.000 0.838 74 S HN 0.754 nan 8.310 nan 0.000 0.462 75 G N 1.556 110.345 108.800 -0.018 0.000 2.408 75 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 75 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 75 G C 1.286 176.203 174.900 0.028 0.000 1.150 75 G CA 0.435 45.532 45.100 -0.006 0.000 0.776 75 G HN 0.332 nan 8.290 nan 0.000 0.542 76 L N 1.931 123.146 121.223 -0.013 0.000 2.131 76 L HA -0.067 4.273 4.340 0.000 0.000 0.210 76 L C 3.240 180.188 176.870 0.131 0.000 1.092 76 L CA 2.000 56.888 54.840 0.080 0.000 0.759 76 L CB -0.602 41.467 42.059 0.016 0.000 0.903 76 L HN 0.419 nan 8.230 nan 0.000 0.435 77 S N -1.112 114.621 115.700 0.055 0.000 2.368 77 S HA -0.153 4.317 4.470 0.000 0.000 0.224 77 S C 2.086 176.715 174.600 0.049 0.000 1.029 77 S CA 1.161 59.375 58.200 0.023 0.000 0.988 77 S CB -0.735 62.465 63.200 -0.000 0.000 0.838 77 S HN 0.399 nan 8.310 nan 0.000 0.462 78 I N 0.653 121.277 120.570 0.090 0.000 2.142 78 I HA -0.167 4.003 4.170 0.000 0.000 0.240 78 I C 2.627 178.847 176.117 0.172 0.000 1.078 78 I CA 2.024 63.393 61.300 0.116 0.000 1.343 78 I CB -0.656 37.418 38.000 0.123 0.000 1.046 78 I HN 0.350 nan 8.210 nan 0.000 0.405 79 Y N 2.158 122.523 120.300 0.108 0.000 2.114 79 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 79 Y C 2.118 178.090 175.900 0.120 0.000 1.165 79 Y CA 1.820 60.010 58.100 0.151 0.000 1.148 79 Y CB -0.661 37.965 38.460 0.276 0.000 0.972 79 Y HN 0.199 nan 8.280 nan 0.000 0.504 80 D N -0.643 119.614 120.400 -0.237 0.000 2.144 80 D HA -0.129 4.511 4.640 0.000 0.000 0.200 80 D C 2.149 178.388 176.300 -0.102 0.000 0.978 80 D CA 1.914 55.716 54.000 -0.329 0.000 0.833 80 D CB -0.389 40.285 40.800 -0.211 0.000 0.961 80 D HN 0.420 nan 8.370 nan 0.000 0.470 81 T N 0.753 115.296 114.554 -0.017 0.000 2.746 81 T HA -0.114 4.236 4.350 0.000 0.000 0.267 81 T C 2.102 176.876 174.700 0.123 0.000 1.039 81 T CA 0.884 63.034 62.100 0.083 0.000 1.142 81 T CB -0.143 68.766 68.868 0.069 0.000 0.866 81 T HN 0.155 nan 8.240 nan 0.000 0.444 82 M N 1.303 120.951 119.600 0.081 0.000 2.202 82 M HA -0.090 4.390 4.480 0.000 0.000 0.262 82 M C 1.525 177.860 176.300 0.058 0.000 1.063 82 M CA 1.236 56.587 55.300 0.086 0.000 1.097 82 M CB -0.284 32.388 32.600 0.120 0.000 1.382 82 M HN 0.106 nan 8.290 nan 0.000 0.413 83 N N -1.107 117.602 118.700 0.015 0.000 2.280 83 N HA 0.053 4.793 4.740 0.000 0.000 0.192 83 N C 1.031 176.579 175.510 0.064 0.000 1.109 83 N CA 0.427 53.477 53.050 0.002 0.000 0.855 83 N CB 0.239 38.672 38.487 -0.090 0.000 0.974 83 N HN 0.258 nan 8.380 nan 0.000 0.482 84 F N 2.123 122.035 119.950 -0.063 0.000 2.274 84 F HA 0.278 4.805 4.527 0.000 0.000 0.288 84 F C 1.043 176.828 175.800 -0.025 0.000 1.069 84 F CA -0.271 57.702 58.000 -0.045 0.000 1.343 84 F CB -0.052 38.923 39.000 -0.042 0.000 1.089 84 F HN -0.178 nan 8.300 nan 0.000 0.517 85 I N -0.233 120.354 120.570 0.028 0.000 2.938 85 I HA 0.149 4.319 4.170 0.000 0.000 0.285 85 I C 1.311 177.376 176.117 -0.087 0.000 1.182 85 I CA -0.803 60.459 61.300 -0.063 0.000 1.388 85 I CB 0.619 38.638 38.000 0.032 0.000 1.390 85 I HN 0.028 nan 8.210 nan 0.000 0.600 86 R N 2.720 123.161 120.500 -0.098 0.000 2.061 86 R HA 0.129 4.469 4.340 0.000 0.000 0.230 86 R C -1.423 174.854 176.300 -0.039 0.000 1.140 86 R CA 0.502 56.555 56.100 -0.078 0.000 0.940 86 R CB -2.602 27.650 30.300 -0.080 0.000 0.839 86 R HN 0.640 nan 8.270 nan 0.000 0.429 87 P HA -0.058 nan 4.420 nan 0.000 0.266 87 P C -0.582 176.723 177.300 0.009 0.000 1.186 87 P CA 0.448 63.545 63.100 -0.006 0.000 0.767 87 P CB 0.344 32.044 31.700 -0.001 0.000 0.820 88 D N 1.314 121.724 120.400 0.016 0.000 2.339 88 D HA 0.118 4.758 4.640 0.000 0.000 0.256 88 D C -0.073 176.252 176.300 0.041 0.000 1.214 88 D CA 0.031 54.046 54.000 0.025 0.000 0.877 88 D CB 0.740 41.555 40.800 0.026 0.000 1.111 88 D HN 0.035 nan 8.370 nan 0.000 0.478 89 V N 2.934 122.877 119.914 0.047 0.000 2.372 89 V HA 0.050 4.170 4.120 0.000 0.000 0.261 89 V C 0.855 176.985 176.094 0.060 0.000 1.055 89 V CA -0.401 61.935 62.300 0.062 0.000 0.930 89 V CB 0.951 32.816 31.823 0.072 0.000 1.031 89 V HN 0.404 nan 8.190 nan 0.000 0.479 90 S N 4.437 120.182 115.700 0.075 0.000 2.601 90 S HA 0.548 5.018 4.470 0.000 0.000 0.271 90 S C 0.264 174.898 174.600 0.057 0.000 1.305 90 S CA -0.292 57.965 58.200 0.094 0.000 1.022 90 S CB 0.867 64.175 63.200 0.180 0.000 0.940 90 S HN 0.946 nan 8.310 nan 0.000 0.525 91 T N 2.418 116.999 114.554 0.044 0.000 2.840 91 T HA 0.661 5.011 4.350 0.000 0.000 0.287 91 T C -0.796 173.898 174.700 -0.009 0.000 0.991 91 T CA -0.683 61.414 62.100 -0.005 0.000 0.964 91 T CB 0.525 69.389 68.868 -0.006 0.000 0.954 91 T HN 0.351 nan 8.240 nan 0.000 0.438 92 I N 2.413 122.885 120.570 -0.163 0.000 2.404 92 I HA 0.443 4.613 4.170 0.000 0.000 0.293 92 I C 0.218 176.283 176.117 -0.086 0.000 0.992 92 I CA -0.769 60.417 61.300 -0.191 0.000 1.149 92 I CB 1.641 39.238 38.000 -0.671 0.000 1.315 92 I HN 0.867 nan 8.210 nan 0.000 0.446 93 C N 8.630 127.929 119.300 -0.003 0.000 2.285 93 C HA 0.764 5.225 4.460 0.000 0.000 0.335 93 C C 0.045 175.073 174.990 0.063 0.000 1.267 93 C CA -0.571 58.465 59.018 0.030 0.000 1.762 93 C CB -1.379 26.371 27.740 0.016 0.000 2.365 93 C HN 0.702 nan 8.230 nan 0.000 0.527 94 I N 5.016 125.642 120.570 0.095 0.000 2.465 94 I HA 0.761 4.931 4.170 0.000 0.000 0.291 94 I C 0.725 176.895 176.117 0.088 0.000 1.014 94 I CA 0.176 61.543 61.300 0.111 0.000 1.093 94 I CB 1.534 39.634 38.000 0.166 0.000 1.267 94 I HN 0.902 nan 8.210 nan 0.000 0.431 95 G N 5.005 113.853 108.800 0.080 0.000 5.229 95 G HA2 -0.322 3.638 3.960 0.000 0.000 0.250 95 G HA3 -0.322 3.638 3.960 0.000 0.000 0.250 95 G C 0.058 174.993 174.900 0.058 0.000 1.380 95 G CA 0.966 46.107 45.100 0.068 0.000 0.933 95 G HN 1.258 nan 8.290 nan 0.000 0.731 96 Q N -1.036 118.793 119.800 0.048 0.000 2.756 96 Q HA 0.652 4.992 4.340 0.000 0.000 0.295 96 Q C -1.475 174.532 176.000 0.013 0.000 0.903 96 Q CA -0.160 55.661 55.803 0.030 0.000 0.768 96 Q CB 1.255 30.013 28.738 0.034 0.000 1.472 96 Q HN 2.139 nan 8.270 nan 0.000 0.416 97 A N 0.711 123.520 122.820 -0.018 0.000 2.611 97 A HA 0.809 5.129 4.320 0.000 0.000 0.282 97 A C -1.357 176.175 177.584 -0.087 0.000 1.114 97 A CA 0.161 52.178 52.037 -0.032 0.000 0.800 97 A CB 1.058 20.045 19.000 -0.022 0.000 1.325 97 A HN 1.036 nan 8.150 nan 0.000 0.411 98 A N 1.658 124.413 122.820 -0.109 0.000 2.380 98 A HA 0.933 5.253 4.320 0.000 0.000 0.315 98 A C 0.837 178.280 177.584 -0.236 0.000 1.101 98 A CA 0.317 52.227 52.037 -0.213 0.000 0.771 98 A CB 0.504 19.363 19.000 -0.236 0.000 1.287 98 A HN 2.286 nan 8.150 nan 0.000 0.436 99 S N -0.170 115.284 115.700 -0.411 0.000 4.054 99 S HA -0.358 4.112 4.470 0.000 0.000 0.618 99 S C 1.401 175.953 174.600 -0.079 0.000 2.026 99 S CA 1.811 59.761 58.200 -0.417 0.000 4.205 99 S CB -1.328 61.619 63.200 -0.421 0.000 0.233 99 S HN 1.812 nan 8.310 nan 0.000 0.612 100 M N 3.099 122.686 119.600 -0.021 0.000 2.346 100 M HA 0.038 4.518 4.480 0.000 0.000 0.263 100 M C 1.863 178.202 176.300 0.066 0.000 1.064 100 M CA 2.405 57.713 55.300 0.013 0.000 1.083 100 M CB -1.261 31.318 32.600 -0.035 0.000 1.399 100 M HN 0.631 nan 8.290 nan 0.000 0.435 101 G N -1.046 107.763 108.800 0.016 0.000 2.394 101 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 101 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 101 G C 1.531 176.448 174.900 0.028 0.000 1.165 101 G CA 0.768 45.882 45.100 0.023 0.000 0.784 101 G HN 0.639 nan 8.290 nan 0.000 0.535 102 A N 0.415 123.233 122.820 -0.004 0.000 1.898 102 A HA 0.122 4.442 4.320 0.000 0.000 0.216 102 A C 2.116 179.714 177.584 0.023 0.000 1.181 102 A CA 1.386 53.411 52.037 -0.020 0.000 0.620 102 A CB -0.572 18.384 19.000 -0.074 0.000 0.819 102 A HN 0.367 nan 8.150 nan 0.000 0.442 103 F N 0.859 120.762 119.950 -0.079 0.000 2.025 103 F HA -0.258 4.269 4.527 0.000 0.000 0.297 103 F C 2.002 177.745 175.800 -0.096 0.000 1.132 103 F CA 2.237 60.182 58.000 -0.092 0.000 1.191 103 F CB -0.373 38.568 39.000 -0.097 0.000 0.963 103 F HN 0.156 nan 8.300 nan 0.000 0.481 104 L N -0.098 121.301 121.223 0.293 0.000 2.081 104 L HA -0.247 4.093 4.340 0.000 0.000 0.212 104 L C 2.416 179.307 176.870 0.036 0.000 1.080 104 L CA 1.129 56.079 54.840 0.184 0.000 0.754 104 L CB -0.893 41.277 42.059 0.185 0.000 0.893 104 L HN 0.366 nan 8.230 nan 0.000 0.433 105 L N -0.116 121.109 121.223 0.004 0.000 2.131 105 L HA -0.161 4.179 4.340 0.000 0.000 0.210 105 L C 2.565 179.386 176.870 -0.082 0.000 1.092 105 L CA 2.078 56.900 54.840 -0.029 0.000 0.759 105 L CB -0.488 41.553 42.059 -0.029 0.000 0.903 105 L HN 0.324 nan 8.230 nan 0.000 0.435 106 S N -3.013 112.599 115.700 -0.147 0.000 2.558 106 S HA -0.048 4.422 4.470 0.000 0.000 0.217 106 S C 1.597 176.067 174.600 -0.216 0.000 0.975 106 S CA 0.392 58.478 58.200 -0.190 0.000 0.912 106 S CB -1.110 61.949 63.200 -0.235 0.000 0.776 106 S HN 0.491 nan 8.310 nan 0.000 0.526 107 C N 2.081 121.265 119.300 -0.194 0.000 2.697 107 C HA 0.470 4.930 4.460 0.000 0.000 0.267 107 C C 1.747 176.749 174.990 0.021 0.000 1.278 107 C CA -0.808 58.156 59.018 -0.090 0.000 1.708 107 C CB -1.616 26.119 27.740 -0.007 0.000 1.860 107 C HN 0.714 nan 8.230 nan 0.000 0.589 108 G N 0.655 109.444 108.800 -0.019 0.000 2.664 108 G HA2 0.432 4.392 3.960 0.000 0.000 0.242 108 G HA3 0.432 4.392 3.960 0.000 0.000 0.242 108 G C 0.211 175.099 174.900 -0.021 0.000 1.225 108 G CA 0.175 45.271 45.100 -0.006 0.000 0.849 108 G HN 0.627 nan 8.290 nan 0.000 0.581 109 A N 0.800 123.615 122.820 -0.007 0.000 2.546 109 A HA 0.277 4.597 4.320 0.000 0.000 0.243 109 A C 0.873 178.421 177.584 -0.060 0.000 1.063 109 A CA 0.129 52.157 52.037 -0.015 0.000 0.757 109 A CB 0.003 19.007 19.000 0.006 0.000 0.991 109 A HN 0.664 nan 8.150 nan 0.000 0.503 110 K N 1.261 121.626 120.400 -0.058 0.000 2.518 110 K HA 0.238 4.558 4.320 0.000 0.000 0.276 110 K C 1.381 177.918 176.600 -0.104 0.000 0.974 110 K CA 1.076 57.312 56.287 -0.084 0.000 0.986 110 K CB 0.098 32.563 32.500 -0.058 0.000 0.901 110 K HN 1.465 nan 8.250 nan 0.000 0.497 111 G N 2.008 110.717 108.800 -0.150 0.000 2.196 111 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 111 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 111 G C 0.443 175.186 174.900 -0.261 0.000 0.975 111 G CA 0.855 45.858 45.100 -0.161 0.000 0.648 111 G HN 0.645 nan 8.290 nan 0.000 0.538 112 K N -0.328 119.886 120.400 -0.311 0.000 2.506 112 K HA 0.209 4.529 4.320 0.000 0.000 0.204 112 K C 0.572 176.792 176.600 -0.634 0.000 1.045 112 K CA -0.383 55.692 56.287 -0.354 0.000 1.074 112 K CB 0.737 33.245 32.500 0.013 0.000 0.842 112 K HN 0.261 nan 8.250 nan 0.000 0.514 113 R N 0.946 120.988 120.500 -0.763 0.000 2.215 113 R HA 0.353 4.693 4.340 0.000 0.000 0.336 113 R C -0.776 175.109 176.300 -0.692 0.000 0.996 113 R CA -0.253 55.541 56.100 -0.510 0.000 0.847 113 R CB 0.421 30.553 30.300 -0.281 0.000 1.127 113 R HN -0.093 nan 8.270 nan 0.000 0.465 114 F N -0.157 119.745 119.950 -0.080 0.000 2.712 114 F HA 0.664 5.191 4.527 0.000 0.000 0.367 114 F C 0.519 176.273 175.800 -0.077 0.000 1.132 114 F CA -1.101 56.853 58.000 -0.076 0.000 1.066 114 F CB 1.766 40.714 39.000 -0.086 0.000 1.416 114 F HN 0.285 nan 8.300 nan 0.000 0.515 115 S N 0.109 115.911 115.700 0.168 0.000 2.556 115 S HA 0.559 5.029 4.470 0.000 0.000 0.280 115 S C -1.338 173.293 174.600 0.052 0.000 1.141 115 S CA -0.774 57.468 58.200 0.070 0.000 0.883 115 S CB 0.629 63.845 63.200 0.026 0.000 1.103 115 S HN 0.604 nan 8.310 nan 0.000 0.453 116 L N 4.151 125.397 121.223 0.038 0.000 2.475 116 L HA 0.311 4.651 4.340 0.000 0.000 0.253 116 L C -1.311 175.540 176.870 -0.030 0.000 1.198 116 L CA -1.883 52.969 54.840 0.020 0.000 0.814 116 L CB 0.144 42.233 42.059 0.051 0.000 1.134 116 L HN 0.533 nan 8.230 nan 0.000 0.478 117 P HA -0.214 nan 4.420 nan 0.000 0.216 117 P C 0.455 177.521 177.300 -0.391 0.000 1.167 117 P CA 1.650 64.570 63.100 -0.299 0.000 0.933 117 P CB 0.028 31.471 31.700 -0.428 0.000 0.793 118 H N -1.602 117.480 119.070 0.019 0.000 2.579 118 H HA 0.367 4.923 4.556 0.000 0.000 0.289 118 H C 0.037 175.376 175.328 0.017 0.000 1.270 118 H CA -0.111 55.946 56.048 0.015 0.000 1.060 118 H CB -0.324 29.445 29.762 0.013 0.000 1.554 118 H HN 0.084 nan 8.280 nan 0.000 0.515 119 S N 1.439 117.179 115.700 0.067 0.000 2.585 119 S HA 0.378 4.848 4.470 0.000 0.000 0.277 119 S C 0.722 175.345 174.600 0.039 0.000 1.241 119 S CA -0.814 57.420 58.200 0.057 0.000 1.041 119 S CB 1.804 65.025 63.200 0.036 0.000 0.987 119 S HN 0.334 nan 8.310 nan 0.000 0.512 120 R N 1.490 122.014 120.500 0.041 0.000 2.338 120 R HA 0.507 4.847 4.340 0.000 0.000 0.317 120 R C -1.166 175.123 176.300 -0.017 0.000 0.968 120 R CA -0.555 55.567 56.100 0.036 0.000 0.849 120 R CB 0.779 31.137 30.300 0.098 0.000 1.128 120 R HN 0.442 nan 8.270 nan 0.000 0.448 121 I N 3.414 123.941 120.570 -0.072 0.000 2.404 121 I HA 0.425 4.595 4.170 0.000 0.000 0.293 121 I C 0.082 176.051 176.117 -0.247 0.000 0.992 121 I CA -0.218 61.001 61.300 -0.136 0.000 1.149 121 I CB 1.589 39.511 38.000 -0.129 0.000 1.315 121 I HN 0.281 nan 8.210 nan 0.000 0.446 122 M N 8.308 127.722 119.600 -0.309 0.000 2.271 122 M HA 0.553 5.033 4.480 0.000 0.000 0.285 122 M C -1.635 174.457 176.300 -0.346 0.000 1.059 122 M CA -0.516 54.500 55.300 -0.472 0.000 0.940 122 M CB 1.888 33.966 32.600 -0.871 0.000 1.636 122 M HN 0.567 nan 8.290 nan 0.000 0.460 123 I N 2.320 122.760 120.570 -0.217 0.000 2.750 123 I HA 0.792 4.962 4.170 0.000 0.000 0.308 123 I C -0.606 175.532 176.117 0.034 0.000 1.016 123 I CA -0.562 60.688 61.300 -0.083 0.000 1.098 123 I CB 2.204 40.224 38.000 0.034 0.000 1.279 123 I HN 0.938 nan 8.210 nan 0.000 0.454 124 H N 1.438 120.513 119.070 0.009 0.000 2.863 124 H HA 0.361 4.917 4.556 0.000 0.000 0.274 124 H C -1.767 173.568 175.328 0.012 0.000 1.457 124 H CA -1.215 54.838 56.048 0.009 0.000 1.151 124 H CB 1.140 30.895 29.762 -0.013 0.000 1.844 124 H HN 0.783 nan 8.280 nan 0.000 0.562 125 Q N 0.652 120.433 119.800 -0.032 0.000 2.212 125 Q HA 0.544 4.884 4.340 0.000 0.000 0.238 125 Q C -2.708 173.113 176.000 -0.299 0.000 0.955 125 Q CA -1.923 53.816 55.803 -0.106 0.000 0.906 125 Q CB 1.462 30.152 28.738 -0.080 0.000 1.215 125 Q HN 0.330 nan 8.270 nan 0.000 0.478 126 P HA 0.021 nan 4.420 nan 0.000 0.268 126 P C -1.087 176.107 177.300 -0.176 0.000 1.208 126 P CA 0.211 63.224 63.100 -0.144 0.000 0.777 126 P CB 0.438 32.093 31.700 -0.075 0.000 0.875 127 L N 1.204 122.347 121.223 -0.135 0.000 2.341 127 L HA 0.863 5.203 4.340 0.000 0.000 0.267 127 L C 0.756 177.593 176.870 -0.055 0.000 1.009 127 L CA -0.204 54.576 54.840 -0.099 0.000 0.819 127 L CB 2.182 44.191 42.059 -0.084 0.000 1.323 127 L HN 0.603 nan 8.230 nan 0.000 0.425 128 G N 0.312 109.087 108.800 -0.042 0.000 2.428 128 G HA2 0.640 4.600 3.960 0.000 0.000 0.305 128 G HA3 0.640 4.600 3.960 0.000 0.000 0.305 128 G C -1.529 173.357 174.900 -0.022 0.000 1.260 128 G CA 0.044 45.126 45.100 -0.029 0.000 0.853 128 G HN 0.891 nan 8.290 nan 0.000 0.480 129 G N -1.736 107.053 108.800 -0.018 0.000 2.673 129 G HA2 0.876 4.836 3.960 0.000 0.000 0.292 129 G HA3 0.876 4.836 3.960 0.000 0.000 0.292 129 G C -1.228 173.665 174.900 -0.013 0.000 1.450 129 G CA 0.511 45.602 45.100 -0.014 0.000 0.837 129 G HN 1.954 nan 8.290 nan 0.000 0.505 130 A N 0.624 123.437 122.820 -0.011 0.000 2.520 130 A HA 0.878 5.198 4.320 0.000 0.000 0.298 130 A C -1.083 176.497 177.584 -0.008 0.000 1.051 130 A CA -0.595 51.437 52.037 -0.010 0.000 0.690 130 A CB 2.275 21.269 19.000 -0.010 0.000 1.281 130 A HN 0.542 nan 8.150 nan 0.000 0.402 131 Q N 0.212 120.007 119.800 -0.007 0.000 2.379 131 Q HA 0.720 5.060 4.340 0.000 0.000 0.278 131 Q C 0.113 176.110 176.000 -0.005 0.000 1.068 131 Q CA 0.340 56.139 55.803 -0.006 0.000 0.816 131 Q CB 2.260 30.995 28.738 -0.005 0.000 1.387 131 Q HN 2.248 nan 8.270 nan 0.000 0.413 132 G N 1.291 110.089 108.800 -0.005 0.000 2.295 132 G HA2 -0.136 3.824 3.960 0.000 0.000 0.195 132 G HA3 -0.136 3.824 3.960 0.000 0.000 0.195 132 G C -1.095 173.803 174.900 -0.004 0.000 1.269 132 G CA -0.890 44.208 45.100 -0.004 0.000 1.170 132 G HN 0.447 nan 8.290 nan 0.000 0.511 133 Q N 0.282 120.080 119.800 -0.004 0.000 2.394 133 Q HA 0.493 4.833 4.340 0.000 0.000 0.248 133 Q C 1.741 177.739 176.000 -0.004 0.000 0.992 133 Q CA 0.124 55.925 55.803 -0.004 0.000 0.888 133 Q CB 1.307 30.043 28.738 -0.003 0.000 1.257 133 Q HN 1.176 nan 8.270 nan 0.000 0.462 134 A N 2.160 124.977 122.820 -0.004 0.000 1.892 134 A HA -0.254 4.066 4.320 0.000 0.000 0.218 134 A C 2.164 179.745 177.584 -0.004 0.000 1.188 134 A CA 2.308 54.342 52.037 -0.004 0.000 0.631 134 A CB -0.689 18.309 19.000 -0.004 0.000 0.822 134 A HN 0.770 nan 8.150 nan 0.000 0.447 135 S N 0.208 115.906 115.700 -0.004 0.000 2.368 135 S HA -0.213 4.257 4.470 0.000 0.000 0.226 135 S C 1.672 176.269 174.600 -0.005 0.000 1.044 135 S CA 1.633 59.831 58.200 -0.004 0.000 1.062 135 S CB -0.568 62.630 63.200 -0.004 0.000 0.931 135 S HN 0.648 nan 8.310 nan 0.000 0.440 136 D N 1.136 121.533 120.400 -0.005 0.000 2.117 136 D HA -0.022 4.618 4.640 0.000 0.000 0.197 136 D C 1.871 178.167 176.300 -0.006 0.000 0.987 136 D CA 0.802 54.798 54.000 -0.005 0.000 0.829 136 D CB -0.399 40.398 40.800 -0.005 0.000 0.961 136 D HN 0.373 nan 8.370 nan 0.000 0.460 137 I N 0.888 121.455 120.570 -0.006 0.000 2.226 137 I HA -0.218 3.952 4.170 0.000 0.000 0.245 137 I C 2.477 178.589 176.117 -0.008 0.000 1.100 137 I CA 0.988 62.283 61.300 -0.007 0.000 1.374 137 I CB -0.178 37.818 38.000 -0.007 0.000 1.057 137 I HN 0.006 nan 8.210 nan 0.000 0.413 138 E N 1.563 121.759 120.200 -0.007 0.000 2.051 138 E HA -0.224 4.126 4.350 0.000 0.000 0.192 138 E C 2.356 178.952 176.600 -0.007 0.000 0.991 138 E CA 1.328 57.724 56.400 -0.007 0.000 0.799 138 E CB -0.008 29.688 29.700 -0.005 0.000 0.748 138 E HN 0.434 nan 8.360 nan 0.000 0.449 139 I N 0.846 121.412 120.570 -0.007 0.000 2.163 139 I HA -0.324 3.846 4.170 0.000 0.000 0.243 139 I C 2.437 178.549 176.117 -0.008 0.000 1.085 139 I CA 1.168 62.464 61.300 -0.007 0.000 1.347 139 I CB -0.252 37.745 38.000 -0.006 0.000 1.044 139 I HN 0.228 nan 8.210 nan 0.000 0.408 140 I N -0.250 120.315 120.570 -0.009 0.000 2.179 140 I HA -0.323 3.848 4.170 0.000 0.000 0.242 140 I C 2.804 178.913 176.117 -0.013 0.000 1.088 140 I CA 1.488 62.781 61.300 -0.011 0.000 1.357 140 I CB -0.380 37.613 38.000 -0.011 0.000 1.051 140 I HN 0.227 nan 8.210 nan 0.000 0.409 141 S N 1.161 116.854 115.700 -0.012 0.000 2.353 141 S HA -0.217 4.253 4.470 0.000 0.000 0.222 141 S C 1.925 176.517 174.600 -0.013 0.000 1.035 141 S CA 1.915 60.107 58.200 -0.014 0.000 1.025 141 S CB -0.347 62.846 63.200 -0.012 0.000 0.902 141 S HN 0.404 nan 8.310 nan 0.000 0.440 142 N N 1.237 119.931 118.700 -0.010 0.000 2.104 142 N HA -0.141 4.599 4.740 0.000 0.000 0.190 142 N C 1.759 177.263 175.510 -0.009 0.000 1.024 142 N CA 1.587 54.632 53.050 -0.008 0.000 0.853 142 N CB -0.781 37.702 38.487 -0.006 0.000 1.008 142 N HN 0.572 nan 8.380 nan 0.000 0.424 143 E N 1.141 121.335 120.200 -0.010 0.000 2.153 143 E HA -0.036 4.314 4.350 0.000 0.000 0.194 143 E C 1.899 178.489 176.600 -0.015 0.000 0.988 143 E CA 0.778 57.171 56.400 -0.011 0.000 0.811 143 E CB -0.250 29.443 29.700 -0.012 0.000 0.746 143 E HN 0.421 nan 8.360 nan 0.000 0.466 144 I N -0.091 120.468 120.570 -0.018 0.000 2.353 144 I HA -0.204 3.966 4.170 0.000 0.000 0.248 144 I C 2.246 178.349 176.117 -0.022 0.000 1.119 144 I CA 0.638 61.923 61.300 -0.024 0.000 1.417 144 I CB -0.256 37.727 38.000 -0.028 0.000 1.078 144 I HN 0.118 nan 8.210 nan 0.000 0.421 145 L N 0.536 121.749 121.223 -0.017 0.000 2.046 145 L HA -0.204 4.136 4.340 0.000 0.000 0.208 145 L C 2.832 179.698 176.870 -0.007 0.000 1.077 145 L CA 1.298 56.131 54.840 -0.012 0.000 0.747 145 L CB -0.587 41.467 42.059 -0.010 0.000 0.896 145 L HN 0.258 nan 8.230 nan 0.000 0.432 146 R N 0.265 120.761 120.500 -0.006 0.000 2.082 146 R HA -0.206 4.134 4.340 0.000 0.000 0.234 146 R C 2.309 178.608 176.300 -0.001 0.000 1.136 146 R CA 1.536 57.636 56.100 -0.001 0.000 0.935 146 R CB -0.192 30.107 30.300 -0.002 0.000 0.842 146 R HN 0.189 nan 8.270 nan 0.000 0.430 147 L N 1.719 122.935 121.223 -0.011 0.000 2.079 147 L HA -0.185 4.155 4.340 0.000 0.000 0.210 147 L C 2.476 179.337 176.870 -0.016 0.000 1.081 147 L CA 1.824 56.651 54.840 -0.020 0.000 0.752 147 L CB -1.224 40.812 42.059 -0.039 0.000 0.896 147 L HN 0.343 nan 8.230 nan 0.000 0.433 148 K N -0.289 120.103 120.400 -0.013 0.000 1.991 148 K HA -0.184 4.136 4.320 0.000 0.000 0.212 148 K C 2.036 178.646 176.600 0.017 0.000 1.049 148 K CA 1.765 58.050 56.287 -0.004 0.000 0.932 148 K CB -0.386 32.108 32.500 -0.011 0.000 0.717 148 K HN 0.328 nan 8.250 nan 0.000 0.441 149 G N 1.623 110.432 108.800 0.015 0.000 2.446 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 149 G C 1.422 176.346 174.900 0.040 0.000 1.168 149 G CA 0.949 46.064 45.100 0.025 0.000 0.771 149 G HN 0.370 nan 8.290 nan 0.000 0.551 150 L N 0.020 121.266 121.223 0.039 0.000 2.189 150 L HA 0.027 4.367 4.340 0.000 0.000 0.214 150 L C 2.571 179.499 176.870 0.096 0.000 1.097 150 L CA 1.787 56.662 54.840 0.059 0.000 0.764 150 L CB -0.238 41.849 42.059 0.045 0.000 0.900 150 L HN 0.276 nan 8.230 nan 0.000 0.436 151 M N -1.564 118.091 119.600 0.091 0.000 2.466 151 M HA -0.022 4.458 4.480 0.000 0.000 0.265 151 M C 1.752 178.169 176.300 0.195 0.000 1.122 151 M CA 0.438 55.855 55.300 0.195 0.000 1.157 151 M CB -0.181 32.475 32.600 0.094 0.000 1.352 151 M HN 0.254 nan 8.290 nan 0.000 0.464 152 N N 0.667 119.434 118.700 0.112 0.000 2.058 152 N HA -0.135 4.605 4.740 0.000 0.000 0.191 152 N C 1.865 177.414 175.510 0.066 0.000 1.037 152 N CA 2.075 55.176 53.050 0.086 0.000 0.848 152 N CB -0.621 37.900 38.487 0.057 0.000 1.021 152 N HN 0.355 nan 8.380 nan 0.000 0.422 153 S N 0.837 116.573 115.700 0.059 0.000 2.383 153 S HA -0.067 4.403 4.470 0.000 0.000 0.229 153 S C 2.130 176.751 174.600 0.035 0.000 1.030 153 S CA 0.796 59.022 58.200 0.042 0.000 1.002 153 S CB -0.702 62.525 63.200 0.046 0.000 0.829 153 S HN 0.282 nan 8.310 nan 0.000 0.467 154 I N 1.121 121.726 120.570 0.058 0.000 2.252 154 I HA -0.100 4.070 4.170 0.000 0.000 0.245 154 I C 2.546 178.596 176.117 -0.112 0.000 1.102 154 I CA 1.086 62.386 61.300 -0.001 0.000 1.385 154 I CB -0.361 37.667 38.000 0.048 0.000 1.064 154 I HN 0.283 nan 8.210 nan 0.000 0.414 155 L N 0.476 121.657 121.223 -0.070 0.000 2.056 155 L HA -0.169 4.171 4.340 0.000 0.000 0.207 155 L C 2.879 179.722 176.870 -0.045 0.000 1.078 155 L CA 1.253 56.036 54.840 -0.094 0.000 0.749 155 L CB -0.593 41.474 42.059 0.013 0.000 0.901 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 A N -0.684 122.129 122.820 -0.012 0.000 1.940 156 A HA -0.291 4.029 4.320 0.000 0.000 0.219 156 A C 2.248 179.806 177.584 -0.043 0.000 1.176 156 A CA 1.949 53.973 52.037 -0.021 0.000 0.631 156 A CB -0.551 18.445 19.000 -0.007 0.000 0.814 156 A HN 0.513 nan 8.150 nan 0.000 0.446 157 Q N -0.145 119.630 119.800 -0.042 0.000 1.994 157 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 157 Q C 1.574 177.537 176.000 -0.062 0.000 0.976 157 Q CA 1.657 57.435 55.803 -0.042 0.000 0.828 157 Q CB -0.359 28.365 28.738 -0.024 0.000 0.894 157 Q HN 0.681 nan 8.270 nan 0.000 0.432 158 N N 0.711 119.356 118.700 -0.091 0.000 2.272 158 N HA -0.127 4.613 4.740 0.000 0.000 0.185 158 N C 1.797 177.251 175.510 -0.093 0.000 1.014 158 N CA 1.687 54.672 53.050 -0.107 0.000 0.870 158 N CB -0.143 38.238 38.487 -0.178 0.000 0.975 158 N HN 0.372 nan 8.380 nan 0.000 0.433 159 S N -1.854 113.795 115.700 -0.084 0.000 2.497 159 S HA 0.329 4.799 4.470 0.000 0.000 0.218 159 S C 1.550 176.082 174.600 -0.113 0.000 1.023 159 S CA 0.592 58.739 58.200 -0.088 0.000 0.913 159 S CB 0.683 63.842 63.200 -0.069 0.000 0.800 159 S HN 0.367 nan 8.310 nan 0.000 0.505 160 G N 0.926 109.669 108.800 -0.095 0.000 2.225 160 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 160 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 160 G C 0.132 174.967 174.900 -0.108 0.000 0.988 160 G CA 0.200 45.246 45.100 -0.090 0.000 0.625 160 G HN 0.517 nan 8.290 nan 0.000 0.527 161 Q N 1.004 120.714 119.800 -0.150 0.000 2.584 161 Q HA 0.452 4.792 4.340 0.000 0.000 0.235 161 Q C 1.052 177.000 176.000 -0.087 0.000 1.079 161 Q CA 0.764 56.466 55.803 -0.169 0.000 0.977 161 Q CB 0.876 29.465 28.738 -0.248 0.000 1.293 161 Q HN 0.882 nan 8.270 nan 0.000 0.553 162 S N -0.315 115.344 115.700 -0.068 0.000 2.646 162 S HA 0.196 4.666 4.470 0.000 0.000 0.276 162 S C 1.009 175.598 174.600 -0.017 0.000 1.222 162 S CA -0.777 57.401 58.200 -0.037 0.000 1.014 162 S CB 0.902 64.084 63.200 -0.032 0.000 0.991 162 S HN 0.551 nan 8.310 nan 0.000 0.533 163 L N 1.525 122.743 121.223 -0.008 0.000 1.956 163 L HA -0.133 4.207 4.340 0.000 0.000 0.216 163 L C 2.729 179.602 176.870 0.005 0.000 1.073 163 L CA 2.483 57.325 54.840 0.005 0.000 0.762 163 L CB -1.202 40.861 42.059 0.006 0.000 0.889 163 L HN 1.041 nan 8.230 nan 0.000 0.433 164 E N -0.824 119.375 120.200 -0.002 0.000 2.219 164 E HA -0.329 4.021 4.350 0.000 0.000 0.198 164 E C 2.055 178.651 176.600 -0.006 0.000 0.998 164 E CA 1.730 58.127 56.400 -0.005 0.000 0.818 164 E CB -0.047 29.648 29.700 -0.008 0.000 0.741 164 E HN 0.674 nan 8.360 nan 0.000 0.477 165 Q N 0.145 119.941 119.800 -0.006 0.000 2.137 165 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 165 Q C 2.134 178.149 176.000 0.024 0.000 0.960 165 Q CA 1.076 56.877 55.803 -0.002 0.000 0.847 165 Q CB -0.071 28.656 28.738 -0.019 0.000 0.915 165 Q HN 0.303 nan 8.270 nan 0.000 0.448 166 I N 0.401 120.996 120.570 0.042 0.000 2.233 166 I HA -0.091 4.079 4.170 0.000 0.000 0.243 166 I C 2.056 178.195 176.117 0.036 0.000 1.093 166 I CA 1.270 62.617 61.300 0.079 0.000 1.380 166 I CB -1.689 36.361 38.000 0.084 0.000 1.067 166 I HN 0.261 nan 8.210 nan 0.000 0.413 167 A N 0.589 123.421 122.820 0.020 0.000 2.186 167 A HA -0.230 4.090 4.320 0.000 0.000 0.219 167 A C 2.395 179.971 177.584 -0.013 0.000 1.159 167 A CA 1.768 53.809 52.037 0.007 0.000 0.680 167 A CB -0.502 18.500 19.000 0.004 0.000 0.787 167 A HN 0.506 nan 8.150 nan 0.000 0.467 168 K N -0.950 119.434 120.400 -0.027 0.000 2.225 168 K HA -0.034 4.286 4.320 0.000 0.000 0.204 168 K C 0.870 177.398 176.600 -0.119 0.000 1.047 168 K CA 0.766 57.019 56.287 -0.057 0.000 0.970 168 K CB 0.016 32.486 32.500 -0.051 0.000 0.939 168 K HN 0.200 nan 8.250 nan 0.000 0.472 169 D N 0.929 121.223 120.400 -0.177 0.000 2.219 169 D HA -0.100 4.540 4.640 0.000 0.000 0.205 169 D C 1.427 177.533 176.300 -0.322 0.000 0.970 169 D CA 1.551 55.283 54.000 -0.448 0.000 0.851 169 D CB 0.083 40.505 40.800 -0.631 0.000 0.943 169 D HN 0.466 nan 8.370 nan 0.000 0.488 170 T N -2.365 112.131 114.554 -0.097 0.000 3.163 170 T HA 0.035 4.385 4.350 0.000 0.000 0.252 170 T C 1.185 175.892 174.700 0.012 0.000 1.056 170 T CA -0.085 62.022 62.100 0.012 0.000 0.947 170 T CB 0.352 69.267 68.868 0.079 0.000 1.016 170 T HN -0.172 nan 8.240 nan 0.000 0.554 171 D N 1.374 121.758 120.400 -0.027 0.000 2.221 171 D HA -0.040 4.600 4.640 0.000 0.000 0.204 171 D C 1.044 177.344 176.300 -0.001 0.000 0.982 171 D CA 0.969 54.958 54.000 -0.018 0.000 0.857 171 D CB 0.325 41.108 40.800 -0.028 0.000 0.934 171 D HN 0.437 nan 8.370 nan 0.000 0.475 172 R N -0.505 120.008 120.500 0.021 0.000 2.869 172 R HA 0.279 4.619 4.340 0.000 0.000 0.263 172 R C -1.236 175.140 176.300 0.126 0.000 1.066 172 R CA -0.921 55.217 56.100 0.062 0.000 0.960 172 R CB 0.961 31.297 30.300 0.060 0.000 1.221 172 R HN -0.048 nan 8.270 nan 0.000 0.474 173 D N 1.370 121.876 120.400 0.176 0.000 2.450 173 D HA 0.001 4.641 4.640 0.000 0.000 0.247 173 D C -0.871 175.585 176.300 0.260 0.000 1.162 173 D CA 0.772 54.887 54.000 0.191 0.000 0.879 173 D CB 0.202 41.136 40.800 0.222 0.000 1.163 173 D HN 0.137 nan 8.370 nan 0.000 0.472 174 F N 4.248 124.155 119.950 -0.072 0.000 2.359 174 F HA 0.250 4.777 4.527 0.000 0.000 0.369 174 F C -1.194 174.515 175.800 -0.152 0.000 1.084 174 F CA -1.192 56.770 58.000 -0.062 0.000 1.096 174 F CB -0.163 38.769 39.000 -0.112 0.000 1.335 174 F HN 0.153 nan 8.300 nan 0.000 0.457 175 Y N 5.431 125.623 120.300 -0.179 0.000 2.319 175 Y HA 0.528 5.078 4.550 0.000 0.000 0.328 175 Y C 0.330 175.963 175.900 -0.443 0.000 1.133 175 Y CA -0.182 57.763 58.100 -0.259 0.000 1.265 175 Y CB 1.005 39.394 38.460 -0.119 0.000 1.218 175 Y HN 0.427 nan 8.280 nan 0.000 0.508 176 M N 1.839 121.289 119.600 -0.250 0.000 2.550 176 M HA 0.399 4.879 4.480 0.000 0.000 0.292 176 M C -0.342 175.886 176.300 -0.120 0.000 1.221 176 M CA -0.848 54.285 55.300 -0.278 0.000 0.873 176 M CB 2.469 34.825 32.600 -0.406 0.000 1.727 176 M HN 0.700 nan 8.290 nan 0.000 0.459 177 S N 0.799 116.446 115.700 -0.088 0.000 2.686 177 S HA 0.601 5.071 4.470 0.000 0.000 0.270 177 S C 1.032 175.602 174.600 -0.050 0.000 1.194 177 S CA -0.171 58.006 58.200 -0.039 0.000 0.990 177 S CB 1.150 64.338 63.200 -0.021 0.000 1.029 177 S HN 0.783 nan 8.310 nan 0.000 0.560 178 A N 0.706 123.504 122.820 -0.037 0.000 1.933 178 A HA -0.100 4.220 4.320 0.000 0.000 0.218 178 A C 2.162 179.726 177.584 -0.033 0.000 1.175 178 A CA 1.801 53.816 52.037 -0.037 0.000 0.628 178 A CB -0.954 18.020 19.000 -0.043 0.000 0.814 178 A HN 0.915 nan 8.150 nan 0.000 0.444 179 K N -0.045 120.336 120.400 -0.032 0.000 2.002 179 K HA -0.192 4.128 4.320 0.000 0.000 0.209 179 K C 1.859 178.453 176.600 -0.010 0.000 1.048 179 K CA 1.711 57.987 56.287 -0.019 0.000 0.930 179 K CB -0.253 32.238 32.500 -0.015 0.000 0.714 179 K HN 0.617 nan 8.250 nan 0.000 0.438 180 E N 0.040 120.226 120.200 -0.023 0.000 2.118 180 E HA -0.192 4.158 4.350 0.000 0.000 0.195 180 E C 1.936 178.534 176.600 -0.002 0.000 0.992 180 E CA 1.048 57.436 56.400 -0.020 0.000 0.804 180 E CB -0.111 29.539 29.700 -0.083 0.000 0.741 180 E HN 0.446 nan 8.360 nan 0.000 0.458 181 A N 1.759 124.555 122.820 -0.039 0.000 1.930 181 A HA -0.195 4.125 4.320 0.000 0.000 0.217 181 A C 2.075 179.684 177.584 0.042 0.000 1.175 181 A CA 1.419 53.447 52.037 -0.015 0.000 0.627 181 A CB -0.307 18.658 19.000 -0.059 0.000 0.815 181 A HN 0.073 nan 8.150 nan 0.000 0.443 182 K N 0.130 120.537 120.400 0.012 0.000 2.002 182 K HA -0.187 4.133 4.320 0.000 0.000 0.209 182 K C 1.747 178.361 176.600 0.023 0.000 1.048 182 K CA 1.754 58.043 56.287 0.002 0.000 0.930 182 K CB -0.234 32.261 32.500 -0.009 0.000 0.714 182 K HN 0.597 nan 8.250 nan 0.000 0.438 183 E N -0.846 119.380 120.200 0.042 0.000 2.268 183 E HA -0.200 4.150 4.350 0.000 0.000 0.195 183 E C 1.620 178.268 176.600 0.080 0.000 0.995 183 E CA 0.833 57.262 56.400 0.048 0.000 0.836 183 E CB -0.077 29.654 29.700 0.053 0.000 0.763 183 E HN 0.404 nan 8.360 nan 0.000 0.491 184 Y N -0.007 120.287 120.300 -0.010 0.000 2.475 184 Y HA 0.060 4.610 4.550 0.000 0.000 0.289 184 Y C 1.609 177.506 175.900 -0.005 0.000 1.121 184 Y CA 1.271 59.378 58.100 0.013 0.000 1.257 184 Y CB 0.693 39.170 38.460 0.027 0.000 1.026 184 Y HN 0.084 nan 8.280 nan 0.000 0.555 185 G N -0.695 108.139 108.800 0.057 0.000 2.211 185 G HA2 -0.255 3.706 3.960 0.000 0.000 0.201 185 G HA3 -0.255 3.706 3.960 0.000 0.000 0.201 185 G C 0.962 175.865 174.900 0.004 0.000 0.997 185 G CA 0.271 45.359 45.100 -0.020 0.000 0.652 185 G HN 0.338 nan 8.290 nan 0.000 0.500 186 L N 0.158 121.427 121.223 0.077 0.000 2.275 186 L HA 0.234 4.574 4.340 0.000 0.000 0.215 186 L C 1.126 177.965 176.870 -0.052 0.000 1.119 186 L CA 0.818 55.667 54.840 0.016 0.000 0.790 186 L CB -0.234 41.846 42.059 0.036 0.000 0.919 186 L HN 0.220 nan 8.230 nan 0.000 0.443 187 I N -1.589 118.949 120.570 -0.053 0.000 3.108 187 I HA 0.193 4.363 4.170 0.000 0.000 0.312 187 I C 0.318 176.361 176.117 -0.124 0.000 1.095 187 I CA -0.342 60.897 61.300 -0.103 0.000 1.000 187 I CB 1.731 39.685 38.000 -0.077 0.000 1.229 187 I HN -0.111 nan 8.210 nan 0.000 0.454 188 D N 0.842 121.119 120.400 -0.205 0.000 2.725 188 D HA 0.098 4.738 4.640 0.000 0.000 0.269 188 D C 0.487 176.701 176.300 -0.144 0.000 1.018 188 D CA 0.718 54.597 54.000 -0.201 0.000 0.956 188 D CB 1.479 42.094 40.800 -0.309 0.000 1.141 188 D HN 0.347 nan 8.370 nan 0.000 0.478 189 K N 0.481 120.783 120.400 -0.164 0.000 2.444 189 K HA 0.502 4.822 4.320 0.000 0.000 0.252 189 K C -1.608 175.047 176.600 0.092 0.000 0.993 189 K CA -0.557 55.739 56.287 0.015 0.000 0.847 189 K CB 2.916 35.512 32.500 0.161 0.000 1.340 189 K HN -0.306 nan 8.250 nan 0.000 0.446 190 V N 4.197 124.169 119.914 0.098 0.000 2.340 190 V HA 0.242 4.362 4.120 0.000 0.000 0.277 190 V C -0.100 176.037 176.094 0.071 0.000 1.017 190 V CA -0.752 61.592 62.300 0.074 0.000 0.820 190 V CB 1.062 32.894 31.823 0.016 0.000 1.028 190 V HN 0.680 nan 8.190 nan 0.000 0.436 191 L N 4.176 125.452 121.223 0.089 0.000 2.694 191 L HA 0.036 4.376 4.340 0.000 0.000 0.287 191 L C 0.966 177.836 176.870 0.001 0.000 1.249 191 L CA 0.235 55.090 54.840 0.026 0.000 1.177 191 L CB -0.535 41.506 42.059 -0.030 0.000 1.435 191 L HN 0.642 nan 8.230 nan 0.000 0.440 192 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 192 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481