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 3nze_1_A DATA FIRST_RESID 55 DATA SEQUENCE ASPFDTGPEL ESQIRNQYGV DVHVVPVLDT LNEAETLDRV AXQAARTIGP DATA SEQUENCE LVDSNAIIGV AWGATLSAVS RHLTRKXTHD SIVVQLNGAG NXQTTGITYA DATA SEQUENCE SDIXRRFGSA YGARVEQFPV PAFFDHASTK TAXWNERSVQ RILDLQARXS DATA SEQUENCE IAIFGVGSVD XXXXXHVYAG GYLDEHDLTX LAADDVVGDV ATVFFRSDGS DATA SEQUENCE SDGITLNERS TGPSHEQLRQ VRRRICVVSG ASKINGLQGA LAAGLATDLI DATA SEQUENCE LDEASARRLV S 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.612 177.584 0.047 0.000 1.274 55 A CA 0.000 52.059 52.037 0.036 0.000 0.836 55 A CB 0.000 19.014 19.000 0.022 0.000 0.831 56 S N 1.130 116.863 115.700 0.054 0.000 2.643 56 S HA 0.844 5.314 4.470 0.000 0.000 0.270 56 S C -2.860 171.719 174.600 -0.036 0.000 1.166 56 S CA -0.933 57.300 58.200 0.056 0.000 0.815 56 S CB 1.353 64.672 63.200 0.199 0.000 1.139 56 S HN 0.276 nan 8.310 nan 0.000 0.472 57 P HA 0.253 nan 4.420 nan 0.000 0.242 57 P C 0.050 177.057 177.300 -0.488 0.000 1.197 57 P CA 0.522 63.392 63.100 -0.383 0.000 0.765 57 P CB -0.347 31.015 31.700 -0.563 0.000 0.936 58 F N -1.317 118.637 119.950 0.006 0.000 2.664 58 F HA 0.189 4.717 4.527 0.000 0.000 0.303 58 F C 0.733 176.536 175.800 0.005 0.000 1.092 58 F CA -0.659 57.344 58.000 0.005 0.000 1.305 58 F CB -0.477 38.526 39.000 0.004 0.000 1.054 58 F HN -0.237 nan 8.300 nan 0.000 0.565 59 D N 1.310 121.778 120.400 0.113 0.000 2.443 59 D HA 0.050 4.690 4.640 0.000 0.000 0.239 59 D C 0.915 177.250 176.300 0.059 0.000 1.136 59 D CA 0.398 54.445 54.000 0.079 0.000 0.879 59 D CB 0.888 41.715 40.800 0.045 0.000 1.195 59 D HN 0.134 nan 8.370 nan 0.000 0.443 60 T N -1.397 113.188 114.554 0.052 0.000 2.788 60 T HA 0.356 4.706 4.350 0.000 0.000 0.287 60 T C 1.665 176.381 174.700 0.026 0.000 1.007 60 T CA -0.371 61.752 62.100 0.039 0.000 1.005 60 T CB 1.151 70.039 68.868 0.033 0.000 1.012 60 T HN 0.295 nan 8.240 nan 0.000 0.530 61 G N 1.190 110.003 108.800 0.021 0.000 2.491 61 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 61 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 61 G C -0.870 174.035 174.900 0.008 0.000 1.180 61 G CA 0.775 45.885 45.100 0.015 0.000 0.774 61 G HN 0.656 nan 8.290 nan 0.000 0.562 62 P HA -0.014 nan 4.420 nan 0.000 0.218 62 P C 1.599 178.898 177.300 -0.001 0.000 1.148 62 P CA 1.264 64.362 63.100 -0.003 0.000 0.822 62 P CB 0.019 31.720 31.700 0.001 0.000 0.784 63 E N -0.725 119.481 120.200 0.009 0.000 2.107 63 E HA -0.080 4.270 4.350 0.000 0.000 0.191 63 E C 1.968 178.575 176.600 0.012 0.000 0.982 63 E CA 0.736 57.144 56.400 0.012 0.000 0.809 63 E CB -0.554 29.159 29.700 0.022 0.000 0.756 63 E HN 0.236 nan 8.360 nan 0.000 0.459 64 L N 0.989 122.220 121.223 0.013 0.000 2.083 64 L HA -0.188 4.152 4.340 0.000 0.000 0.209 64 L C 2.252 179.129 176.870 0.012 0.000 1.083 64 L CA 1.174 56.023 54.840 0.016 0.000 0.752 64 L CB -0.303 41.764 42.059 0.013 0.000 0.899 64 L HN 0.114 nan 8.230 nan 0.000 0.433 65 E N -0.611 119.587 120.200 -0.003 0.000 2.051 65 E HA -0.231 4.119 4.350 0.000 0.000 0.192 65 E C 2.353 178.946 176.600 -0.012 0.000 0.991 65 E CA 1.476 57.863 56.400 -0.022 0.000 0.799 65 E CB -0.125 29.540 29.700 -0.058 0.000 0.748 65 E HN 0.289 nan 8.360 nan 0.000 0.449 66 S N 0.492 116.187 115.700 -0.009 0.000 2.359 66 S HA -0.249 4.221 4.470 0.000 0.000 0.224 66 S C 1.995 176.600 174.600 0.008 0.000 1.035 66 S CA 1.516 59.713 58.200 -0.005 0.000 1.018 66 S CB -0.074 63.124 63.200 -0.004 0.000 0.876 66 S HN 0.216 nan 8.310 nan 0.000 0.448 67 Q N 0.134 119.945 119.800 0.018 0.000 2.050 67 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 67 Q C 2.225 178.260 176.000 0.059 0.000 0.980 67 Q CA 1.834 57.653 55.803 0.028 0.000 0.840 67 Q CB -0.289 28.468 28.738 0.032 0.000 0.898 67 Q HN 0.589 nan 8.270 nan 0.000 0.424 68 I N 0.173 120.798 120.570 0.091 0.000 2.252 68 I HA -0.260 3.910 4.170 0.000 0.000 0.245 68 I C 2.512 178.721 176.117 0.153 0.000 1.102 68 I CA 0.956 62.367 61.300 0.186 0.000 1.385 68 I CB -0.246 37.825 38.000 0.117 0.000 1.064 68 I HN 0.148 nan 8.210 nan 0.000 0.414 69 R N 0.759 121.297 120.500 0.064 0.000 2.096 69 R HA -0.188 4.152 4.340 0.000 0.000 0.240 69 R C 2.102 178.418 176.300 0.027 0.000 1.139 69 R CA 1.790 57.912 56.100 0.036 0.000 0.952 69 R CB -0.363 29.937 30.300 0.000 0.000 0.854 69 R HN 0.416 nan 8.270 nan 0.000 0.436 70 N N 0.254 118.959 118.700 0.008 0.000 2.216 70 N HA -0.165 4.575 4.740 0.000 0.000 0.183 70 N C 1.682 177.156 175.510 -0.060 0.000 1.017 70 N CA 0.992 54.030 53.050 -0.021 0.000 0.861 70 N CB -0.103 38.371 38.487 -0.023 0.000 0.986 70 N HN 0.382 nan 8.380 nan 0.000 0.428 71 Q N -0.918 118.828 119.800 -0.090 0.000 2.212 71 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 71 Q C 0.576 176.303 176.000 -0.456 0.000 0.950 71 Q CA 0.936 56.564 55.803 -0.290 0.000 0.863 71 Q CB 0.208 28.724 28.738 -0.370 0.000 0.944 71 Q HN 0.371 nan 8.270 nan 0.000 0.465 72 Y N -1.523 118.768 120.300 -0.016 0.000 2.453 72 Y HA 0.345 4.895 4.550 0.000 0.000 0.247 72 Y C 1.044 176.932 175.900 -0.019 0.000 1.124 72 Y CA 0.205 58.294 58.100 -0.018 0.000 1.243 72 Y CB 1.311 39.760 38.460 -0.019 0.000 1.213 72 Y HN 0.185 nan 8.280 nan 0.000 0.523 73 G N 1.579 110.430 108.800 0.085 0.000 2.273 73 G HA2 -0.194 3.767 3.960 0.000 0.000 0.280 73 G HA3 -0.194 3.767 3.960 0.000 0.000 0.280 73 G C -0.177 174.754 174.900 0.051 0.000 1.047 73 G CA 0.466 45.593 45.100 0.046 0.000 0.869 73 G HN 0.467 nan 8.290 nan 0.000 0.502 74 V N -3.909 116.042 119.914 0.061 0.000 2.914 74 V HA 0.768 4.888 4.120 0.000 0.000 0.314 74 V C 0.036 176.138 176.094 0.013 0.000 1.084 74 V CA -1.726 60.594 62.300 0.033 0.000 0.963 74 V CB 2.164 34.004 31.823 0.029 0.000 1.025 74 V HN 0.100 nan 8.190 nan 0.000 0.432 75 D N 1.017 121.416 120.400 -0.002 0.000 2.341 75 D HA 0.510 5.150 4.640 0.000 0.000 0.245 75 D C -0.688 175.591 176.300 -0.036 0.000 1.106 75 D CA 0.325 54.309 54.000 -0.027 0.000 0.905 75 D CB 2.251 43.041 40.800 -0.017 0.000 1.202 75 D HN 0.614 nan 8.370 nan 0.000 0.426 76 V N 2.604 122.456 119.914 -0.104 0.000 2.932 76 V HA 0.277 4.397 4.120 0.000 0.000 0.307 76 V C -1.786 174.165 176.094 -0.238 0.000 1.147 76 V CA -0.592 61.655 62.300 -0.088 0.000 0.951 76 V CB 2.192 33.988 31.823 -0.045 0.000 1.031 76 V HN 0.599 nan 8.190 nan 0.000 0.426 77 H N 3.732 122.790 119.070 -0.020 0.000 2.646 77 H HA 0.649 5.205 4.556 0.000 0.000 0.328 77 H C -0.598 174.718 175.328 -0.020 0.000 0.998 77 H CA -0.426 55.611 56.048 -0.018 0.000 1.225 77 H CB 1.967 31.716 29.762 -0.022 0.000 1.457 77 H HN 0.525 nan 8.280 nan 0.000 0.505 78 V N 4.949 124.902 119.914 0.066 0.000 2.383 78 V HA 0.172 4.292 4.120 0.000 0.000 0.275 78 V C -0.166 175.953 176.094 0.041 0.000 1.036 78 V CA -0.699 61.623 62.300 0.037 0.000 0.889 78 V CB 1.447 33.279 31.823 0.014 0.000 0.985 78 V HN 0.509 nan 8.190 nan 0.000 0.459 79 V N 8.221 128.151 119.914 0.026 0.000 2.348 79 V HA 0.285 4.405 4.120 0.000 0.000 0.270 79 V C -2.242 173.856 176.094 0.006 0.000 1.037 79 V CA -1.940 60.367 62.300 0.013 0.000 0.872 79 V CB 1.278 33.098 31.823 -0.005 0.000 1.002 79 V HN 0.748 nan 8.190 nan 0.000 0.464 80 P HA 0.237 nan 4.420 nan 0.000 0.267 80 P C -0.758 176.543 177.300 0.000 0.000 1.209 80 P CA 0.227 63.330 63.100 0.006 0.000 0.763 80 P CB 0.739 32.445 31.700 0.010 0.000 0.816 81 V N 4.537 124.451 119.914 0.000 0.000 2.841 81 V HA 0.202 4.322 4.120 0.000 0.000 0.310 81 V C -0.122 175.972 176.094 0.001 0.000 1.090 81 V CA -1.080 61.219 62.300 -0.002 0.000 0.930 81 V CB 2.246 34.066 31.823 -0.005 0.000 1.014 81 V HN 0.323 nan 8.190 nan 0.000 0.425 82 L N 2.852 124.076 121.223 0.002 0.000 2.584 82 L HA 0.129 4.469 4.340 0.000 0.000 0.272 82 L C 1.453 178.324 176.870 0.002 0.000 1.195 82 L CA 0.697 55.540 54.840 0.004 0.000 0.920 82 L CB -0.018 42.044 42.059 0.005 0.000 1.173 82 L HN 0.783 nan 8.230 nan 0.000 0.489 83 D N 1.472 121.874 120.400 0.002 0.000 2.322 83 D HA -0.180 4.460 4.640 0.000 0.000 0.210 83 D C 1.484 177.784 176.300 -0.000 0.000 0.983 83 D CA 1.606 55.605 54.000 -0.001 0.000 0.902 83 D CB 0.345 41.144 40.800 -0.002 0.000 0.905 83 D HN 0.802 nan 8.370 nan 0.000 0.483 84 T N -3.207 111.348 114.554 0.002 0.000 3.044 84 T HA 0.187 4.537 4.350 0.000 0.000 0.260 84 T C 0.701 175.403 174.700 0.003 0.000 1.019 84 T CA -0.660 61.442 62.100 0.003 0.000 0.921 84 T CB 0.229 69.099 68.868 0.004 0.000 1.053 84 T HN -0.139 nan 8.240 nan 0.000 0.533 85 L N 4.130 125.355 121.223 0.003 0.000 2.473 85 L HA 0.368 4.708 4.340 0.000 0.000 0.268 85 L C 0.722 177.594 176.870 0.005 0.000 1.215 85 L CA -0.343 54.500 54.840 0.004 0.000 0.823 85 L CB 0.285 42.347 42.059 0.004 0.000 1.099 85 L HN 0.489 nan 8.230 nan 0.000 0.483 86 N N 1.172 119.876 118.700 0.007 0.000 2.413 86 N HA 0.062 4.803 4.740 0.000 0.000 0.266 86 N C 0.504 176.019 175.510 0.009 0.000 1.238 86 N CA -0.256 52.798 53.050 0.007 0.000 0.972 86 N CB 0.482 38.974 38.487 0.009 0.000 1.210 86 N HN 0.599 nan 8.380 nan 0.000 0.547 87 E N 0.141 120.346 120.200 0.008 0.000 2.038 87 E HA -0.201 4.149 4.350 0.000 0.000 0.195 87 E C 1.718 178.328 176.600 0.018 0.000 1.000 87 E CA 1.909 58.315 56.400 0.010 0.000 0.803 87 E CB -0.323 29.381 29.700 0.006 0.000 0.750 87 E HN 0.746 nan 8.360 nan 0.000 0.448 88 A N 1.464 124.298 122.820 0.023 0.000 1.902 88 A HA -0.193 4.127 4.320 0.000 0.000 0.217 88 A C 1.974 179.580 177.584 0.036 0.000 1.181 88 A CA 1.291 53.349 52.037 0.035 0.000 0.623 88 A CB -0.279 18.743 19.000 0.036 0.000 0.818 88 A HN 0.096 nan 8.150 nan 0.000 0.443 89 E N -0.395 119.821 120.200 0.026 0.000 2.152 89 E HA -0.088 4.263 4.350 0.000 0.000 0.192 89 E C 2.119 178.727 176.600 0.013 0.000 0.983 89 E CA 1.531 57.944 56.400 0.023 0.000 0.818 89 E CB -0.772 28.938 29.700 0.017 0.000 0.758 89 E HN 0.598 nan 8.360 nan 0.000 0.467 90 T N 2.081 116.641 114.554 0.010 0.000 2.737 90 T HA -0.133 4.217 4.350 0.000 0.000 0.265 90 T C 1.905 176.606 174.700 0.001 0.000 1.038 90 T CA 0.940 63.041 62.100 0.002 0.000 1.144 90 T CB -0.280 68.590 68.868 0.002 0.000 0.866 90 T HN 0.050 nan 8.240 nan 0.000 0.434 91 L N 1.754 122.986 121.223 0.015 0.000 2.083 91 L HA -0.062 4.278 4.340 0.000 0.000 0.209 91 L C 1.946 178.829 176.870 0.022 0.000 1.083 91 L CA 1.849 56.703 54.840 0.023 0.000 0.752 91 L CB -0.868 41.218 42.059 0.044 0.000 0.899 91 L HN 0.081 nan 8.230 nan 0.000 0.433 92 D N -0.656 119.764 120.400 0.034 0.000 2.149 92 D HA -0.197 4.443 4.640 0.000 0.000 0.198 92 D C 2.311 178.539 176.300 -0.120 0.000 0.990 92 D CA 1.284 55.311 54.000 0.045 0.000 0.839 92 D CB 0.102 40.956 40.800 0.089 0.000 0.948 92 D HN 0.302 nan 8.370 nan 0.000 0.460 93 R N -0.741 119.708 120.500 -0.085 0.000 2.093 93 R HA 0.032 4.372 4.340 0.000 0.000 0.224 93 R C 2.383 178.615 176.300 -0.114 0.000 1.101 93 R CA 0.500 56.530 56.100 -0.116 0.000 0.979 93 R CB -0.113 30.150 30.300 -0.061 0.000 0.877 93 R HN 0.077 nan 8.270 nan 0.000 0.441 94 V N 1.416 121.289 119.914 -0.069 0.000 2.343 94 V HA -0.146 3.974 4.120 0.000 0.000 0.247 94 V C 1.479 177.530 176.094 -0.071 0.000 1.051 94 V CA 1.393 63.662 62.300 -0.052 0.000 1.036 94 V CB -0.704 31.106 31.823 -0.021 0.000 0.654 94 V HN 0.375 nan 8.190 nan 0.000 0.451 98 A N 1.265 124.029 122.820 -0.093 0.000 1.902 98 A HA 0.146 4.466 4.320 0.000 0.000 0.217 98 A C 2.134 179.691 177.584 -0.045 0.000 1.181 98 A CA 2.440 54.436 52.037 -0.068 0.000 0.623 98 A CB -1.085 17.900 19.000 -0.025 0.000 0.818 98 A HN 0.704 nan 8.150 nan 0.000 0.443 99 A N -0.181 122.624 122.820 -0.025 0.000 1.908 99 A HA -0.202 4.119 4.320 0.000 0.000 0.218 99 A C 2.249 179.825 177.584 -0.013 0.000 1.181 99 A CA 1.903 53.941 52.037 0.002 0.000 0.627 99 A CB -0.517 18.493 19.000 0.018 0.000 0.818 99 A HN 0.596 nan 8.150 nan 0.000 0.445 100 R N -0.916 119.551 120.500 -0.054 0.000 2.096 100 R HA -0.112 4.228 4.340 0.000 0.000 0.235 100 R C 1.942 178.189 176.300 -0.088 0.000 1.127 100 R CA 2.024 58.085 56.100 -0.066 0.000 0.968 100 R CB -0.532 29.714 30.300 -0.091 0.000 0.861 100 R HN 0.454 nan 8.270 nan 0.000 0.440 101 T N 0.790 115.257 114.554 -0.145 0.000 2.857 101 T HA 0.014 4.364 4.350 0.000 0.000 0.266 101 T C 1.759 176.422 174.700 -0.062 0.000 1.048 101 T CA 1.156 63.157 62.100 -0.165 0.000 1.139 101 T CB -0.022 68.677 68.868 -0.281 0.000 0.874 101 T HN 0.185 nan 8.240 nan 0.000 0.455 102 I N 1.237 121.793 120.570 -0.023 0.000 2.315 102 I HA -0.073 4.097 4.170 0.000 0.000 0.248 102 I C 2.844 178.973 176.117 0.020 0.000 1.117 102 I CA 1.001 62.312 61.300 0.019 0.000 1.404 102 I CB -0.742 37.312 38.000 0.090 0.000 1.071 102 I HN 0.295 nan 8.210 nan 0.000 0.419 103 G N 2.111 110.945 108.800 0.057 0.000 2.553 103 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 103 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 103 G C -0.634 174.278 174.900 0.019 0.000 1.195 103 G CA 0.957 46.111 45.100 0.092 0.000 0.779 103 G HN 0.303 nan 8.290 nan 0.000 0.577 104 P HA 0.012 nan 4.420 nan 0.000 0.223 104 P C 1.614 178.897 177.300 -0.027 0.000 1.144 104 P CA 0.730 63.827 63.100 -0.004 0.000 0.783 104 P CB -0.081 31.620 31.700 0.001 0.000 0.771 105 L N -2.363 118.834 121.223 -0.042 0.000 2.567 105 L HA 0.089 4.429 4.340 0.000 0.000 0.225 105 L C 0.407 177.216 176.870 -0.102 0.000 1.119 105 L CA -0.017 54.790 54.840 -0.055 0.000 0.871 105 L CB -0.010 42.026 42.059 -0.040 0.000 1.036 105 L HN -0.254 nan 8.230 nan 0.000 0.459 106 V N 1.030 120.844 119.914 -0.167 0.000 2.385 106 V HA 0.248 4.368 4.120 0.000 0.000 0.269 106 V C -0.264 175.709 176.094 -0.201 0.000 1.043 106 V CA -0.326 61.801 62.300 -0.288 0.000 0.906 106 V CB 1.221 32.615 31.823 -0.715 0.000 0.995 106 V HN 0.102 nan 8.190 nan 0.000 0.467 107 D N 2.269 122.576 120.400 -0.155 0.000 2.553 107 D HA 0.483 5.123 4.640 0.000 0.000 0.249 107 D C -0.162 176.057 176.300 -0.135 0.000 1.062 107 D CA -0.472 53.460 54.000 -0.112 0.000 1.085 107 D CB 2.058 42.806 40.800 -0.086 0.000 1.350 107 D HN 0.431 nan 8.370 nan 0.000 0.575 108 S N -0.423 115.177 115.700 -0.167 0.000 2.614 108 S HA 0.142 4.612 4.470 0.000 0.000 0.265 108 S C 0.202 174.650 174.600 -0.254 0.000 1.303 108 S CA -0.376 57.638 58.200 -0.309 0.000 1.000 108 S CB 0.183 62.981 63.200 -0.670 0.000 0.935 108 S HN 0.527 nan 8.310 nan 0.000 0.551 109 N N -0.359 118.184 118.700 -0.262 0.000 2.735 109 N HA -0.179 4.561 4.740 0.000 0.000 0.248 109 N C -0.696 174.758 175.510 -0.093 0.000 1.083 109 N CA 0.743 53.708 53.050 -0.141 0.000 0.703 109 N CB -1.059 37.361 38.487 -0.112 0.000 1.005 109 N HN 0.693 nan 8.380 nan 0.000 0.550 110 A N -0.111 122.654 122.820 -0.092 0.000 2.423 110 A HA 0.852 5.172 4.320 0.000 0.000 0.304 110 A C -0.443 177.105 177.584 -0.060 0.000 1.104 110 A CA -0.595 51.397 52.037 -0.074 0.000 0.757 110 A CB 1.368 20.315 19.000 -0.088 0.000 1.313 110 A HN 0.200 nan 8.150 nan 0.000 0.423 111 I N 2.326 122.864 120.570 -0.053 0.000 2.355 111 I HA 0.287 4.458 4.170 0.000 0.000 0.288 111 I C -0.976 175.108 176.117 -0.055 0.000 0.999 111 I CA -0.424 60.847 61.300 -0.049 0.000 1.163 111 I CB 1.356 39.329 38.000 -0.045 0.000 1.316 111 I HN 0.352 nan 8.210 nan 0.000 0.454 112 I N 5.768 126.302 120.570 -0.060 0.000 2.328 112 I HA 0.330 4.500 4.170 0.000 0.000 0.287 112 I C 0.802 176.865 176.117 -0.091 0.000 1.012 112 I CA -0.373 60.883 61.300 -0.073 0.000 1.195 112 I CB 0.956 38.910 38.000 -0.078 0.000 1.350 112 I HN 0.543 nan 8.210 nan 0.000 0.464 113 G N 6.001 114.757 108.800 -0.074 0.000 2.339 113 G HA2 0.491 4.451 3.960 0.000 0.000 0.287 113 G HA3 0.491 4.451 3.960 0.000 0.000 0.287 113 G C -0.551 174.294 174.900 -0.091 0.000 1.163 113 G CA -0.198 44.859 45.100 -0.072 0.000 0.872 113 G HN 0.355 nan 8.290 nan 0.000 0.464 114 V N 1.951 121.792 119.914 -0.122 0.000 2.444 114 V HA 0.619 4.739 4.120 0.000 0.000 0.294 114 V C 0.378 176.481 176.094 0.015 0.000 1.022 114 V CA -0.934 61.278 62.300 -0.147 0.000 0.850 114 V CB 1.507 33.090 31.823 -0.401 0.000 0.992 114 V HN 1.029 nan 8.190 nan 0.000 0.426 115 A N 6.860 129.725 122.820 0.075 0.000 2.279 115 A HA 0.549 4.869 4.320 0.000 0.000 0.306 115 A C -0.103 177.538 177.584 0.094 0.000 1.300 115 A CA -0.619 51.465 52.037 0.078 0.000 0.925 115 A CB 0.217 19.257 19.000 0.067 0.000 1.152 115 A HN 0.946 nan 8.150 nan 0.000 0.544 116 W N 2.821 124.170 121.300 0.081 0.000 2.184 116 W HA 0.652 5.311 4.660 -0.000 0.000 0.338 116 W C -0.013 176.598 176.519 0.154 0.000 1.257 116 W CA 0.004 57.411 57.345 0.104 0.000 1.243 116 W CB 0.499 30.018 29.460 0.098 0.000 1.122 116 W HN 1.001 nan 8.180 nan 0.000 0.585 117 G N -0.156 108.845 108.800 0.336 0.000 2.340 117 G HA2 0.383 4.343 3.960 0.000 0.000 0.299 117 G HA3 0.383 4.343 3.960 0.000 0.000 0.299 117 G C -0.038 175.109 174.900 0.412 0.000 1.291 117 G CA -0.126 45.081 45.100 0.179 0.000 0.841 117 G HN 0.776 nan 8.290 nan 0.000 0.500 118 A N -0.850 122.151 122.820 0.302 0.000 1.902 118 A HA 0.100 4.420 4.320 0.000 0.000 0.217 118 A C 2.416 180.136 177.584 0.225 0.000 1.181 118 A CA 3.043 55.268 52.037 0.314 0.000 0.623 118 A CB -1.066 18.031 19.000 0.162 0.000 0.818 118 A HN 0.851 nan 8.150 nan 0.000 0.443 119 T N 0.312 114.959 114.554 0.155 0.000 2.708 119 T HA -0.066 4.284 4.350 0.000 0.000 0.266 119 T C 1.759 176.553 174.700 0.157 0.000 1.037 119 T CA 1.199 63.375 62.100 0.127 0.000 1.146 119 T CB -0.241 68.681 68.868 0.089 0.000 0.865 119 T HN 0.201 nan 8.240 nan 0.000 0.435 120 L N 1.212 122.548 121.223 0.188 0.000 2.201 120 L HA -0.016 4.324 4.340 0.000 0.000 0.212 120 L C 2.698 179.707 176.870 0.232 0.000 1.105 120 L CA 1.237 56.217 54.840 0.233 0.000 0.775 120 L CB -1.303 40.907 42.059 0.250 0.000 0.913 120 L HN 0.297 nan 8.230 nan 0.000 0.440 121 S N -0.325 115.486 115.700 0.185 0.000 2.356 121 S HA -0.165 4.305 4.470 0.000 0.000 0.223 121 S C 2.161 176.794 174.600 0.055 0.000 1.032 121 S CA 1.353 59.580 58.200 0.046 0.000 1.005 121 S CB 0.076 63.246 63.200 -0.050 0.000 0.867 121 S HN 0.494 nan 8.310 nan 0.000 0.449 122 A N 0.874 123.763 122.820 0.115 0.000 1.883 122 A HA -0.049 4.271 4.320 0.000 0.000 0.217 122 A C 2.331 180.019 177.584 0.173 0.000 1.186 122 A CA 1.908 54.024 52.037 0.131 0.000 0.624 122 A CB -1.170 17.925 19.000 0.158 0.000 0.822 122 A HN 0.447 nan 8.150 nan 0.000 0.444 123 V N 1.104 121.115 119.914 0.161 0.000 2.287 123 V HA -0.290 3.831 4.120 0.000 0.000 0.248 123 V C 3.012 179.119 176.094 0.021 0.000 1.053 123 V CA 2.528 64.914 62.300 0.143 0.000 1.027 123 V CB -1.089 30.838 31.823 0.174 0.000 0.646 123 V HN 0.844 nan 8.190 nan 0.000 0.447 124 S N 0.477 116.170 115.700 -0.010 0.000 2.419 124 S HA -0.208 4.262 4.470 0.000 0.000 0.233 124 S C 1.962 176.413 174.600 -0.249 0.000 1.016 124 S CA 1.219 59.279 58.200 -0.233 0.000 0.974 124 S CB -0.535 62.642 63.200 -0.038 0.000 0.786 124 S HN 0.624 nan 8.310 nan 0.000 0.492 125 R N 0.069 120.442 120.500 -0.211 0.000 2.235 125 R HA 0.086 4.426 4.340 0.000 0.000 0.213 125 R C 1.244 177.269 176.300 -0.459 0.000 1.059 125 R CA 1.114 57.009 56.100 -0.342 0.000 0.997 125 R CB -0.251 29.804 30.300 -0.408 0.000 0.884 125 R HN 0.627 nan 8.270 nan 0.000 0.462 126 H N -0.198 118.800 119.070 -0.121 0.000 2.652 126 H HA 0.199 4.755 4.556 0.000 0.000 0.274 126 H C 0.329 175.575 175.328 -0.136 0.000 1.021 126 H CA -0.191 55.794 56.048 -0.106 0.000 1.187 126 H CB 0.433 30.153 29.762 -0.070 0.000 1.505 126 H HN 0.011 nan 8.280 nan 0.000 0.530 127 L N 2.070 123.209 121.223 -0.141 0.000 2.525 127 L HA 0.005 4.345 4.340 0.000 0.000 0.278 127 L C 0.548 177.308 176.870 -0.185 0.000 1.218 127 L CA 0.573 55.288 54.840 -0.208 0.000 0.878 127 L CB 0.314 42.112 42.059 -0.435 0.000 1.127 127 L HN -0.011 nan 8.230 nan 0.000 0.492 128 T N 3.657 118.130 114.554 -0.134 0.000 2.806 128 T HA 0.207 4.557 4.350 0.000 0.000 0.290 128 T C 0.310 174.906 174.700 -0.175 0.000 0.966 128 T CA -0.535 61.499 62.100 -0.109 0.000 1.060 128 T CB 0.830 69.676 68.868 -0.036 0.000 0.927 128 T HN 0.456 nan 8.240 nan 0.000 0.485 129 R N 2.917 123.318 120.500 -0.165 0.000 2.538 129 R HA 0.200 4.540 4.340 0.000 0.000 0.282 129 R C 0.048 176.299 176.300 -0.080 0.000 1.009 129 R CA 0.571 56.565 56.100 -0.177 0.000 1.063 129 R CB 0.281 30.511 30.300 -0.117 0.000 0.945 129 R HN 0.641 nan 8.270 nan 0.000 0.414 133 H N -1.366 117.725 119.070 0.035 0.000 2.821 133 H HA 0.802 5.358 4.556 0.000 0.000 0.373 133 H C -0.508 174.833 175.328 0.021 0.000 1.165 133 H CA -0.567 55.497 56.048 0.028 0.000 1.154 133 H CB 1.176 30.950 29.762 0.020 0.000 1.765 133 H HN 0.693 nan 8.280 nan 0.000 0.549 134 D N 0.301 120.743 120.400 0.070 0.000 2.945 134 D HA -0.167 4.473 4.640 0.000 0.000 0.225 134 D C -0.613 175.663 176.300 -0.040 0.000 1.158 134 D CA 1.216 55.229 54.000 0.021 0.000 0.805 134 D CB -1.014 39.816 40.800 0.050 0.000 1.098 134 D HN 0.551 nan 8.370 nan 0.000 0.426 135 S N -0.559 115.120 115.700 -0.034 0.000 2.681 135 S HA 0.794 5.264 4.470 0.000 0.000 0.299 135 S C 0.407 175.007 174.600 -0.000 0.000 1.113 135 S CA -0.543 57.636 58.200 -0.034 0.000 1.013 135 S CB 2.287 65.458 63.200 -0.049 0.000 1.076 135 S HN 0.152 nan 8.310 nan 0.000 0.534 136 I N 1.535 122.100 120.570 -0.008 0.000 2.582 136 I HA 0.398 4.568 4.170 0.000 0.000 0.292 136 I C -0.910 175.206 176.117 -0.001 0.000 1.066 136 I CA -1.083 60.218 61.300 0.002 0.000 1.053 136 I CB 2.101 40.093 38.000 -0.013 0.000 1.241 136 I HN 0.387 nan 8.210 nan 0.000 0.421 137 V N 4.181 124.106 119.914 0.017 0.000 2.370 137 V HA 0.650 4.770 4.120 0.000 0.000 0.283 137 V C -0.421 175.655 176.094 -0.030 0.000 1.023 137 V CA -0.552 61.744 62.300 -0.007 0.000 0.857 137 V CB 1.308 33.156 31.823 0.041 0.000 0.985 137 V HN 0.412 nan 8.190 nan 0.000 0.443 138 V N 4.911 124.787 119.914 -0.062 0.000 2.459 138 V HA 0.425 4.545 4.120 0.000 0.000 0.295 138 V C 0.146 176.197 176.094 -0.072 0.000 1.029 138 V CA -0.464 61.794 62.300 -0.070 0.000 0.874 138 V CB 1.598 33.362 31.823 -0.098 0.000 0.985 138 V HN 1.062 nan 8.190 nan 0.000 0.438 139 Q N 2.916 122.695 119.800 -0.035 0.000 2.296 139 Q HA 0.306 4.646 4.340 0.000 0.000 0.262 139 Q C 0.248 176.233 176.000 -0.026 0.000 0.981 139 Q CA -0.152 55.679 55.803 0.048 0.000 0.905 139 Q CB 0.905 29.733 28.738 0.150 0.000 1.186 139 Q HN 0.768 nan 8.270 nan 0.000 0.399 140 L N 2.906 124.153 121.223 0.041 0.000 2.477 140 L HA 0.114 4.454 4.340 0.000 0.000 0.220 140 L C 0.257 177.198 176.870 0.118 0.000 1.106 140 L CA 0.029 54.851 54.840 -0.030 0.000 0.851 140 L CB -0.138 41.920 42.059 -0.002 0.000 0.994 140 L HN 0.641 nan 8.230 nan 0.000 0.462 141 N N -0.284 118.607 118.700 0.318 0.000 2.284 141 N HA 0.293 5.034 4.740 0.000 0.000 0.289 141 N C -0.256 175.616 175.510 0.604 0.000 1.179 141 N CA -0.369 52.926 53.050 0.408 0.000 0.774 141 N CB 1.329 39.866 38.487 0.083 0.000 1.548 141 N HN -0.116 nan 8.380 nan 0.000 0.473 142 G N -0.468 108.573 108.800 0.402 0.000 2.653 142 G HA2 0.571 4.531 3.960 0.000 0.000 0.265 142 G HA3 0.571 4.531 3.960 0.000 0.000 0.265 142 G C -0.829 174.337 174.900 0.444 0.000 1.237 142 G CA -0.135 45.102 45.100 0.229 0.000 0.946 142 G HN 0.864 nan 8.290 nan 0.000 0.522 143 A N -1.845 121.125 122.820 0.250 0.000 2.549 143 A HA 0.902 5.222 4.320 0.000 0.000 0.297 143 A C 0.003 177.659 177.584 0.119 0.000 1.061 143 A CA 0.219 52.429 52.037 0.290 0.000 0.690 143 A CB 1.449 20.413 19.000 -0.060 0.000 1.287 143 A HN 2.614 nan 8.150 nan 0.000 0.402 144 G N 1.821 110.713 108.800 0.153 0.000 3.373 144 G HA2 0.349 4.309 3.960 0.000 0.000 0.685 144 G HA3 0.349 4.309 3.960 0.000 0.000 0.685 144 G C -0.915 174.048 174.900 0.105 0.000 1.166 144 G CA -0.194 44.959 45.100 0.088 0.000 1.063 144 G HN 1.898 nan 8.290 nan 0.000 0.481 148 T N -1.675 112.905 114.554 0.043 0.000 4.466 148 T HA -0.147 4.203 4.350 0.000 0.000 0.322 148 T C -0.220 174.500 174.700 0.034 0.000 0.836 148 T CA 1.400 63.522 62.100 0.036 0.000 2.023 148 T CB -2.554 66.330 68.868 0.027 0.000 1.915 148 T HN 0.178 nan 8.240 nan 0.000 0.947 149 T N 0.128 114.711 114.554 0.047 0.000 2.856 149 T HA 0.714 5.064 4.350 0.000 0.000 0.283 149 T C 1.401 176.147 174.700 0.076 0.000 1.008 149 T CA 0.165 62.290 62.100 0.042 0.000 0.997 149 T CB 1.541 70.426 68.868 0.028 0.000 0.992 149 T HN 1.492 nan 8.240 nan 0.000 0.454 150 G N 1.499 110.324 108.800 0.042 0.000 2.617 150 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 150 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 150 G C 0.989 175.794 174.900 -0.157 0.000 1.017 150 G CA -0.042 45.069 45.100 0.018 0.000 0.713 150 G HN 0.647 nan 8.290 nan 0.000 0.481 151 I N 1.555 122.075 120.570 -0.084 0.000 2.202 151 I HA -0.110 4.060 4.170 0.000 0.000 0.242 151 I C 2.879 178.918 176.117 -0.130 0.000 1.091 151 I CA 2.090 63.316 61.300 -0.122 0.000 1.368 151 I CB -0.607 37.360 38.000 -0.055 0.000 1.058 151 I HN 0.246 nan 8.210 nan 0.000 0.410 152 T N -0.099 114.420 114.554 -0.059 0.000 2.746 152 T HA -0.243 4.107 4.350 0.000 0.000 0.267 152 T C 1.800 176.476 174.700 -0.039 0.000 1.039 152 T CA 1.504 63.582 62.100 -0.037 0.000 1.142 152 T CB -0.462 68.409 68.868 0.005 0.000 0.866 152 T HN 0.314 nan 8.240 nan 0.000 0.444 153 Y N 1.919 122.118 120.300 -0.169 0.000 2.145 153 Y HA -0.032 4.519 4.550 0.001 0.000 0.286 153 Y C 2.563 178.296 175.900 -0.278 0.000 1.145 153 Y CA 1.067 59.073 58.100 -0.158 0.000 1.148 153 Y CB -0.680 37.723 38.460 -0.096 0.000 0.981 153 Y HN 0.178 nan 8.280 nan 0.000 0.507 154 A N -1.097 121.426 122.820 -0.494 0.000 1.902 154 A HA -0.219 4.102 4.320 0.000 0.000 0.217 154 A C 2.482 179.827 177.584 -0.398 0.000 1.181 154 A CA 1.970 53.506 52.037 -0.835 0.000 0.623 154 A CB -1.437 16.581 19.000 -1.636 0.000 0.818 154 A HN 0.504 nan 8.150 nan 0.000 0.443 155 S N -0.243 115.292 115.700 -0.275 0.000 2.370 155 S HA -0.205 4.265 4.470 0.000 0.000 0.226 155 S C 1.642 176.178 174.600 -0.107 0.000 1.033 155 S CA 1.812 59.924 58.200 -0.146 0.000 1.011 155 S CB -0.555 62.584 63.200 -0.102 0.000 0.852 155 S HN 0.560 nan 8.310 nan 0.000 0.457 156 D N 1.101 121.423 120.400 -0.131 0.000 2.144 156 D HA 0.051 4.691 4.640 0.000 0.000 0.199 156 D C 1.078 177.323 176.300 -0.091 0.000 0.984 156 D CA 0.578 54.512 54.000 -0.111 0.000 0.834 156 D CB -0.381 40.338 40.800 -0.136 0.000 0.955 156 D HN 0.453 nan 8.370 nan 0.000 0.465 160 R N 0.483 120.990 120.500 0.012 0.000 2.091 160 R HA -0.026 4.314 4.340 0.000 0.000 0.238 160 R C 1.597 177.840 176.300 -0.094 0.000 1.136 160 R CA 1.896 57.954 56.100 -0.071 0.000 0.959 160 R CB -0.225 30.002 30.300 -0.121 0.000 0.856 160 R HN 0.029 nan 8.270 nan 0.000 0.437 161 F N -0.219 119.724 119.950 -0.011 0.000 2.113 161 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 161 F C 2.600 178.447 175.800 0.077 0.000 1.103 161 F CA 1.591 59.630 58.000 0.065 0.000 1.248 161 F CB -0.751 38.324 39.000 0.124 0.000 0.999 161 F HN 0.120 nan 8.300 nan 0.000 0.475 162 G N -1.534 107.406 108.800 0.233 0.000 2.440 162 G HA2 -0.308 3.653 3.960 0.000 0.000 0.218 162 G HA3 -0.308 3.653 3.960 0.000 0.000 0.218 162 G C 1.851 176.790 174.900 0.065 0.000 1.154 162 G CA 1.179 46.367 45.100 0.146 0.000 0.767 162 G HN 0.389 nan 8.290 nan 0.000 0.552 163 S N 0.587 116.285 115.700 -0.003 0.000 2.387 163 S HA 0.126 4.596 4.470 0.000 0.000 0.226 163 S C 2.714 177.232 174.600 -0.136 0.000 1.026 163 S CA 1.447 59.613 58.200 -0.057 0.000 0.972 163 S CB -0.420 62.737 63.200 -0.071 0.000 0.814 163 S HN 0.536 nan 8.310 nan 0.000 0.477 164 A N -0.318 122.337 122.820 -0.274 0.000 1.972 164 A HA 0.026 4.346 4.320 0.000 0.000 0.219 164 A C 1.458 178.690 177.584 -0.587 0.000 1.169 164 A CA 1.353 53.060 52.037 -0.550 0.000 0.635 164 A CB -0.594 17.850 19.000 -0.927 0.000 0.810 164 A HN 0.715 nan 8.150 nan 0.000 0.446 165 Y N -1.479 118.827 120.300 0.009 0.000 2.481 165 Y HA 0.404 4.954 4.550 0.000 0.000 0.247 165 Y C 1.641 177.558 175.900 0.028 0.000 1.151 165 Y CA -0.510 57.604 58.100 0.024 0.000 1.238 165 Y CB -0.145 38.344 38.460 0.049 0.000 1.179 165 Y HN 0.373 nan 8.280 nan 0.000 0.524 166 G N 0.990 109.857 108.800 0.112 0.000 2.249 166 G HA2 -0.152 3.808 3.960 0.000 0.000 0.273 166 G HA3 -0.152 3.808 3.960 0.000 0.000 0.273 166 G C 0.219 175.181 174.900 0.103 0.000 1.036 166 G CA 0.254 45.407 45.100 0.088 0.000 0.824 166 G HN 0.637 nan 8.290 nan 0.000 0.504 167 A N -0.505 122.392 122.820 0.129 0.000 2.303 167 A HA 0.822 5.142 4.320 0.000 0.000 0.317 167 A C 0.661 178.294 177.584 0.081 0.000 1.149 167 A CA -0.181 51.922 52.037 0.109 0.000 0.822 167 A CB 0.664 19.751 19.000 0.144 0.000 1.131 167 A HN 0.716 nan 8.150 nan 0.000 0.493 168 R N 1.540 122.074 120.500 0.056 0.000 2.491 168 R HA 0.394 4.734 4.340 0.000 0.000 0.283 168 R C -1.040 175.285 176.300 0.041 0.000 1.072 168 R CA -0.133 55.992 56.100 0.041 0.000 1.048 168 R CB 0.389 30.706 30.300 0.028 0.000 0.983 168 R HN 0.457 nan 8.270 nan 0.000 0.450 169 V N 4.741 124.678 119.914 0.037 0.000 2.407 169 V HA 0.202 4.322 4.120 0.000 0.000 0.278 169 V C -0.250 175.855 176.094 0.019 0.000 1.037 169 V CA -0.267 62.053 62.300 0.034 0.000 0.900 169 V CB 1.508 33.354 31.823 0.037 0.000 0.983 169 V HN 0.763 nan 8.190 nan 0.000 0.459 170 E N 4.691 124.898 120.200 0.011 0.000 2.182 170 E HA 0.401 4.751 4.350 0.000 0.000 0.258 170 E C -0.685 175.926 176.600 0.018 0.000 0.879 170 E CA -0.342 56.062 56.400 0.007 0.000 0.754 170 E CB 2.098 31.790 29.700 -0.013 0.000 1.162 170 E HN 0.659 nan 8.360 nan 0.000 0.419 171 Q N 1.037 120.863 119.800 0.043 0.000 2.180 171 Q HA 0.438 4.778 4.340 0.000 0.000 0.241 171 Q C -0.676 175.429 176.000 0.175 0.000 0.970 171 Q CA -0.780 55.075 55.803 0.087 0.000 0.919 171 Q CB 1.486 30.258 28.738 0.057 0.000 1.222 171 Q HN 0.313 nan 8.270 nan 0.000 0.482 172 F N 3.264 123.217 119.950 0.005 0.000 2.382 172 F HA 0.332 4.859 4.527 0.000 0.000 0.361 172 F C -2.137 173.674 175.800 0.018 0.000 1.109 172 F CA -3.114 54.890 58.000 0.007 0.000 1.031 172 F CB 1.288 40.314 39.000 0.044 0.000 1.234 172 F HN 0.244 nan 8.300 nan 0.000 0.445 173 P HA 0.145 nan 4.420 nan 0.000 0.218 173 P C -0.891 176.327 177.300 -0.135 0.000 1.793 173 P CA 0.262 63.341 63.100 -0.035 0.000 0.941 173 P CB 0.093 31.797 31.700 0.006 0.000 1.919 174 V N -2.042 117.713 119.914 -0.264 0.000 3.007 174 V HA 0.733 4.853 4.120 0.000 0.000 0.311 174 V C -3.013 172.941 176.094 -0.233 0.000 1.120 174 V CA -3.083 59.052 62.300 -0.274 0.000 0.980 174 V CB 2.187 33.716 31.823 -0.490 0.000 1.033 174 V HN -0.148 nan 8.190 nan 0.000 0.429 175 P HA 0.386 nan 4.420 nan 0.000 0.275 175 P C 0.818 177.992 177.300 -0.210 0.000 1.270 175 P CA 0.419 63.401 63.100 -0.196 0.000 0.791 175 P CB 0.655 32.225 31.700 -0.216 0.000 1.089 176 A N -0.801 121.989 122.820 -0.050 0.000 1.972 176 A HA 0.030 4.350 4.320 0.000 0.000 0.219 176 A C 0.481 177.968 177.584 -0.160 0.000 1.169 176 A CA 1.646 53.695 52.037 0.020 0.000 0.635 176 A CB -0.918 18.191 19.000 0.181 0.000 0.810 176 A HN 0.510 nan 8.150 nan 0.000 0.446 177 F N -3.656 116.016 119.950 -0.463 0.000 2.769 177 F HA 0.503 5.030 4.527 0.001 0.000 0.313 177 F C -1.872 173.650 175.800 -0.463 0.000 1.146 177 F CA -1.599 56.098 58.000 -0.505 0.000 0.934 177 F CB 0.685 39.373 39.000 -0.519 0.000 1.283 177 F HN -0.052 nan 8.300 nan 0.000 0.443 178 F N 2.961 122.699 119.950 -0.354 0.000 2.422 178 F HA 0.319 4.846 4.527 0.000 0.000 0.333 178 F C 1.121 176.878 175.800 -0.072 0.000 1.095 178 F CA -0.421 57.469 58.000 -0.183 0.000 1.038 178 F CB 0.912 39.748 39.000 -0.274 0.000 1.156 178 F HN 0.403 nan 8.300 nan 0.000 0.483 179 D N 0.028 120.484 120.400 0.094 0.000 2.178 179 D HA -0.069 4.571 4.640 0.000 0.000 0.202 179 D C -0.016 176.047 176.300 -0.395 0.000 0.974 179 D CA 1.508 55.392 54.000 -0.193 0.000 0.841 179 D CB -0.087 40.446 40.800 -0.444 0.000 0.953 179 D HN 0.537 nan 8.370 nan 0.000 0.478 180 H N -1.833 117.294 119.070 0.095 0.000 2.667 180 H HA 0.566 5.122 4.556 0.000 0.000 0.353 180 H C 0.557 175.833 175.328 -0.088 0.000 1.072 180 H CA -0.332 55.721 56.048 0.009 0.000 1.214 180 H CB 2.207 31.966 29.762 -0.006 0.000 1.600 180 H HN -0.150 nan 8.280 nan 0.000 0.527 181 A N 1.954 124.774 122.820 0.001 0.000 1.978 181 A HA -0.222 4.098 4.320 0.000 0.000 0.220 181 A C 2.221 179.691 177.584 -0.189 0.000 1.170 181 A CA 2.041 53.999 52.037 -0.133 0.000 0.636 181 A CB -0.830 18.109 19.000 -0.102 0.000 0.810 181 A HN 0.753 nan 8.150 nan 0.000 0.448 182 S N -0.843 114.795 115.700 -0.104 0.000 2.419 182 S HA -0.141 4.329 4.470 0.000 0.000 0.233 182 S C 1.748 176.234 174.600 -0.190 0.000 1.016 182 S CA 1.812 59.935 58.200 -0.128 0.000 0.974 182 S CB -1.076 62.071 63.200 -0.088 0.000 0.786 182 S HN 0.521 nan 8.310 nan 0.000 0.492 183 T N 2.166 116.589 114.554 -0.220 0.000 2.777 183 T HA -0.006 4.344 4.350 0.000 0.000 0.266 183 T C 1.732 175.959 174.700 -0.788 0.000 1.040 183 T CA 1.432 63.324 62.100 -0.347 0.000 1.141 183 T CB -0.277 68.485 68.868 -0.176 0.000 0.868 183 T HN 0.559 nan 8.240 nan 0.000 0.444 184 K N 0.758 120.475 120.400 -1.138 0.000 2.032 184 K HA -0.158 4.162 4.320 0.000 0.000 0.209 184 K C 2.337 178.560 176.600 -0.629 0.000 1.048 184 K CA 1.655 57.144 56.287 -1.329 0.000 0.927 184 K CB -0.400 31.453 32.500 -1.080 0.000 0.712 184 K HN 0.214 nan 8.250 nan 0.000 0.441 185 T N 1.505 115.812 114.554 -0.413 0.000 2.665 185 T HA -0.149 4.201 4.350 0.000 0.000 0.268 185 T C 1.135 175.790 174.700 -0.075 0.000 1.035 185 T CA 1.226 63.209 62.100 -0.194 0.000 1.151 185 T CB -0.408 68.370 68.868 -0.150 0.000 0.862 185 T HN 0.503 nan 8.240 nan 0.000 0.438 189 N N 0.898 119.693 118.700 0.158 0.000 2.230 189 N HA 0.007 4.748 4.740 0.000 0.000 0.202 189 N C 0.031 175.564 175.510 0.039 0.000 1.119 189 N CA 0.550 53.645 53.050 0.075 0.000 0.851 189 N CB 0.403 38.925 38.487 0.057 0.000 0.990 189 N HN -0.128 nan 8.380 nan 0.000 0.497 190 E N 0.292 120.512 120.200 0.033 0.000 2.249 190 E HA 0.157 4.507 4.350 0.000 0.000 0.280 190 E C 0.566 177.158 176.600 -0.014 0.000 1.016 190 E CA -0.141 56.266 56.400 0.012 0.000 0.830 190 E CB 1.233 30.945 29.700 0.021 0.000 1.081 190 E HN 0.215 nan 8.360 nan 0.000 0.395 191 R N 0.920 121.415 120.500 -0.009 0.000 2.096 191 R HA -0.145 4.196 4.340 0.000 0.000 0.235 191 R C 2.284 178.572 176.300 -0.021 0.000 1.127 191 R CA 1.689 57.779 56.100 -0.017 0.000 0.968 191 R CB -0.152 30.143 30.300 -0.008 0.000 0.861 191 R HN 0.543 nan 8.270 nan 0.000 0.440 192 S N 0.161 115.854 115.700 -0.011 0.000 2.383 192 S HA -0.111 4.360 4.470 0.000 0.000 0.229 192 S C 2.076 176.673 174.600 -0.005 0.000 1.030 192 S CA 1.377 59.575 58.200 -0.003 0.000 1.002 192 S CB -0.446 62.758 63.200 0.007 0.000 0.829 192 S HN 0.073 nan 8.310 nan 0.000 0.467 193 V N 2.018 121.910 119.914 -0.038 0.000 2.346 193 V HA -0.111 4.009 4.120 0.000 0.000 0.244 193 V C 2.874 178.889 176.094 -0.131 0.000 1.037 193 V CA 1.822 64.075 62.300 -0.079 0.000 1.029 193 V CB -0.981 30.705 31.823 -0.228 0.000 0.663 193 V HN 0.492 nan 8.190 nan 0.000 0.454 194 Q N -0.359 119.354 119.800 -0.145 0.000 2.135 194 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 194 Q C 2.486 178.424 176.000 -0.103 0.000 0.981 194 Q CA 1.244 56.960 55.803 -0.144 0.000 0.856 194 Q CB -0.193 28.492 28.738 -0.088 0.000 0.902 194 Q HN 0.459 nan 8.270 nan 0.000 0.425 195 R N 0.234 120.694 120.500 -0.067 0.000 2.120 195 R HA -0.076 4.264 4.340 0.000 0.000 0.234 195 R C 2.057 178.314 176.300 -0.073 0.000 1.123 195 R CA 0.905 56.972 56.100 -0.054 0.000 0.975 195 R CB -0.324 29.957 30.300 -0.031 0.000 0.866 195 R HN 0.316 nan 8.270 nan 0.000 0.446 196 I N 0.881 121.403 120.570 -0.080 0.000 2.333 196 I HA -0.156 4.014 4.170 0.000 0.000 0.246 196 I C 2.401 178.368 176.117 -0.251 0.000 1.106 196 I CA 0.822 62.034 61.300 -0.146 0.000 1.411 196 I CB -1.030 36.909 38.000 -0.103 0.000 1.082 196 I HN 0.067 nan 8.210 nan 0.000 0.420 197 L N 0.521 121.595 121.223 -0.248 0.000 2.079 197 L HA -0.254 4.086 4.340 0.000 0.000 0.210 197 L C 2.165 178.946 176.870 -0.149 0.000 1.081 197 L CA 1.344 56.041 54.840 -0.238 0.000 0.752 197 L CB -0.688 41.227 42.059 -0.241 0.000 0.896 197 L HN 0.221 nan 8.230 nan 0.000 0.433 198 D N -0.013 120.317 120.400 -0.117 0.000 2.144 198 D HA -0.131 4.509 4.640 0.000 0.000 0.200 198 D C 2.403 178.657 176.300 -0.077 0.000 0.978 198 D CA 1.002 54.956 54.000 -0.077 0.000 0.833 198 D CB -0.087 40.678 40.800 -0.059 0.000 0.961 198 D HN 0.262 nan 8.370 nan 0.000 0.470 199 L N 0.494 121.660 121.223 -0.094 0.000 2.056 199 L HA -0.191 4.149 4.340 0.000 0.000 0.207 199 L C 2.502 179.313 176.870 -0.097 0.000 1.078 199 L CA 1.129 55.917 54.840 -0.087 0.000 0.749 199 L CB -0.242 41.762 42.059 -0.092 0.000 0.901 199 L HN 0.029 nan 8.230 nan 0.000 0.433 200 Q N -0.566 119.151 119.800 -0.138 0.000 2.135 200 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 200 Q C 2.279 178.232 176.000 -0.078 0.000 0.981 200 Q CA 1.682 57.406 55.803 -0.131 0.000 0.856 200 Q CB -0.265 28.358 28.738 -0.190 0.000 0.902 200 Q HN 0.567 nan 8.270 nan 0.000 0.425 201 A N 0.808 123.588 122.820 -0.067 0.000 2.067 201 A HA -0.099 4.221 4.320 0.000 0.000 0.219 201 A C 0.984 178.550 177.584 -0.030 0.000 1.158 201 A CA 0.687 52.701 52.037 -0.037 0.000 0.661 201 A CB -0.084 18.898 19.000 -0.030 0.000 0.801 201 A HN 0.146 nan 8.150 nan 0.000 0.452 205 I N 1.544 122.101 120.570 -0.021 0.000 2.828 205 I HA 0.818 4.988 4.170 0.000 0.000 0.302 205 I C -0.735 175.387 176.117 0.008 0.000 1.101 205 I CA -0.619 60.675 61.300 -0.010 0.000 1.031 205 I CB 1.962 39.943 38.000 -0.031 0.000 1.231 205 I HN 0.347 nan 8.210 nan 0.000 0.427 206 A N 6.093 128.944 122.820 0.052 0.000 2.371 206 A HA 0.939 5.259 4.320 0.000 0.000 0.311 206 A C -1.048 176.596 177.584 0.101 0.000 1.068 206 A CA -0.428 51.682 52.037 0.122 0.000 0.744 206 A CB 0.905 20.052 19.000 0.244 0.000 1.239 206 A HN 0.569 nan 8.150 nan 0.000 0.435 207 I N 2.308 122.931 120.570 0.088 0.000 2.466 207 I HA 0.682 4.852 4.170 0.000 0.000 0.289 207 I C -1.075 175.097 176.117 0.092 0.000 1.026 207 I CA -0.496 60.780 61.300 -0.040 0.000 1.078 207 I CB 1.648 39.633 38.000 -0.024 0.000 1.249 207 I HN 0.705 nan 8.210 nan 0.000 0.429 208 F N 2.868 122.827 119.950 0.015 0.000 2.678 208 F HA 0.874 5.401 4.527 -0.000 0.000 0.308 208 F C -0.043 175.771 175.800 0.022 0.000 1.118 208 F CA -0.874 57.133 58.000 0.012 0.000 0.959 208 F CB 0.695 39.696 39.000 0.001 0.000 1.305 208 F HN 0.451 nan 8.300 nan 0.000 0.443 209 G N 0.289 109.236 108.800 0.246 0.000 2.583 209 G HA2 0.654 4.614 3.960 0.000 0.000 0.280 209 G HA3 0.654 4.614 3.960 0.000 0.000 0.280 209 G C -1.673 173.377 174.900 0.250 0.000 1.376 209 G CA -1.093 44.111 45.100 0.174 0.000 1.043 209 G HN 0.741 nan 8.290 nan 0.000 0.538 210 V N -0.258 119.747 119.914 0.151 0.000 2.577 210 V HA 0.638 4.758 4.120 0.000 0.000 0.303 210 V C 0.704 176.833 176.094 0.059 0.000 1.042 210 V CA -0.470 61.923 62.300 0.155 0.000 0.872 210 V CB 1.366 33.303 31.823 0.191 0.000 0.998 210 V HN 1.030 nan 8.190 nan 0.000 0.423 211 G N 1.878 110.688 108.800 0.017 0.000 2.476 211 G HA2 0.533 4.493 3.960 0.000 0.000 0.269 211 G HA3 0.533 4.493 3.960 0.000 0.000 0.269 211 G C -0.415 174.502 174.900 0.027 0.000 1.195 211 G CA -0.209 44.847 45.100 -0.073 0.000 0.843 211 G HN 0.712 nan 8.290 nan 0.000 0.545 212 S N -0.566 115.125 115.700 -0.014 0.000 2.571 212 S HA 0.493 4.963 4.470 0.000 0.000 0.284 212 S C -0.646 174.060 174.600 0.177 0.000 1.128 212 S CA -0.582 57.673 58.200 0.092 0.000 0.970 212 S CB 1.556 64.785 63.200 0.048 0.000 1.039 212 S HN 0.537 nan 8.310 nan 0.000 0.485 213 V N 4.905 124.950 119.914 0.217 0.000 2.383 213 V HA 0.417 4.537 4.120 0.000 0.000 0.275 213 V C 0.500 176.654 176.094 0.100 0.000 1.036 213 V CA -0.691 61.717 62.300 0.179 0.000 0.889 213 V CB 1.366 33.233 31.823 0.073 0.000 0.985 213 V HN 0.850 nan 8.190 nan 0.000 0.459 221 V N 2.685 122.653 119.914 0.089 0.000 3.204 221 V HA 0.308 4.429 4.120 0.000 0.000 0.298 221 V C -1.579 174.526 176.094 0.019 0.000 1.328 221 V CA -0.912 61.397 62.300 0.015 0.000 1.035 221 V CB 3.019 34.837 31.823 -0.009 0.000 1.095 221 V HN 0.633 nan 8.190 nan 0.000 0.442 222 Y N 0.992 121.170 120.300 -0.203 0.000 2.512 222 Y HA 0.747 5.296 4.550 -0.000 0.000 0.348 222 Y C 0.406 176.133 175.900 -0.289 0.000 0.990 222 Y CA -0.434 57.518 58.100 -0.247 0.000 1.033 222 Y CB 1.904 40.177 38.460 -0.311 0.000 1.259 222 Y HN 0.940 nan 8.280 nan 0.000 0.461 223 A N 2.552 124.884 122.820 -0.813 0.000 2.566 223 A HA 0.381 4.702 4.320 0.000 0.000 0.245 223 A C 1.233 178.564 177.584 -0.423 0.000 1.056 223 A CA 1.324 53.032 52.037 -0.548 0.000 0.757 223 A CB -1.110 17.547 19.000 -0.572 0.000 0.979 223 A HN 1.828 nan 8.150 nan 0.000 0.508 224 G N 1.243 109.898 108.800 -0.242 0.000 2.238 224 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 224 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 224 G C 1.657 176.519 174.900 -0.062 0.000 0.996 224 G CA 0.749 45.801 45.100 -0.080 0.000 0.632 224 G HN 2.715 nan 8.290 nan 0.000 0.503 225 G N -0.338 108.328 108.800 -0.225 0.000 2.283 225 G HA2 -0.159 3.801 3.960 0.000 0.000 0.280 225 G HA3 -0.159 3.801 3.960 0.000 0.000 0.280 225 G C 0.608 175.474 174.900 -0.056 0.000 1.029 225 G CA 1.702 46.724 45.100 -0.129 0.000 0.840 225 G HN 2.226 nan 8.290 nan 0.000 0.505 226 Y N -2.308 117.972 120.300 -0.033 0.000 2.467 226 Y HA 0.707 5.258 4.550 0.001 0.000 0.250 226 Y C 0.855 176.687 175.900 -0.114 0.000 1.155 226 Y CA -1.027 57.045 58.100 -0.047 0.000 1.249 226 Y CB 0.347 38.789 38.460 -0.030 0.000 1.146 226 Y HN 0.183 nan 8.280 nan 0.000 0.524 227 L N 2.794 123.879 121.223 -0.230 0.000 2.325 227 L HA 0.367 4.707 4.340 0.000 0.000 0.278 227 L C -0.589 176.221 176.870 -0.100 0.000 1.023 227 L CA -1.172 53.563 54.840 -0.175 0.000 0.811 227 L CB 1.326 43.190 42.059 -0.325 0.000 1.249 227 L HN 0.224 nan 8.230 nan 0.000 0.431 228 D N -0.127 120.243 120.400 -0.050 0.000 2.506 228 D HA 0.078 4.718 4.640 0.000 0.000 0.272 228 D C 0.819 177.104 176.300 -0.025 0.000 1.214 228 D CA -0.613 53.376 54.000 -0.018 0.000 1.067 228 D CB 0.522 41.335 40.800 0.022 0.000 1.117 228 D HN 0.664 nan 8.370 nan 0.000 0.578 229 E N -1.170 119.040 120.200 0.017 0.000 2.110 229 E HA -0.342 4.008 4.350 0.000 0.000 0.193 229 E C 1.827 178.458 176.600 0.051 0.000 0.988 229 E CA 1.038 57.459 56.400 0.034 0.000 0.804 229 E CB -0.573 29.159 29.700 0.054 0.000 0.745 229 E HN 0.649 nan 8.360 nan 0.000 0.458 230 H N 1.451 120.506 119.070 -0.024 0.000 2.321 230 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 230 H C 1.208 176.498 175.328 -0.063 0.000 1.087 230 H CA 1.756 57.786 56.048 -0.029 0.000 1.319 230 H CB 0.099 29.850 29.762 -0.019 0.000 1.379 230 H HN 0.156 nan 8.280 nan 0.000 0.501 231 D N 0.944 121.202 120.400 -0.237 0.000 2.158 231 D HA -0.165 4.476 4.640 0.000 0.000 0.197 231 D C 2.529 178.610 176.300 -0.366 0.000 0.995 231 D CA 0.833 54.633 54.000 -0.334 0.000 0.846 231 D CB -0.336 40.330 40.800 -0.222 0.000 0.941 231 D HN 0.432 nan 8.370 nan 0.000 0.456 232 L N 0.683 121.736 121.223 -0.283 0.000 2.083 232 L HA -0.086 4.254 4.340 0.000 0.000 0.209 232 L C 1.709 178.413 176.870 -0.276 0.000 1.083 232 L CA 0.894 55.529 54.840 -0.343 0.000 0.752 232 L CB -0.875 41.018 42.059 -0.275 0.000 0.899 232 L HN 0.132 nan 8.230 nan 0.000 0.433 236 A N 0.344 123.071 122.820 -0.155 0.000 1.908 236 A HA -0.040 4.281 4.320 0.000 0.000 0.218 236 A C 2.245 179.797 177.584 -0.052 0.000 1.181 236 A CA 2.644 54.643 52.037 -0.064 0.000 0.627 236 A CB -0.803 18.200 19.000 0.005 0.000 0.818 236 A HN 0.481 nan 8.150 nan 0.000 0.445 237 A N -0.557 122.221 122.820 -0.070 0.000 1.978 237 A HA -0.162 4.159 4.320 0.000 0.000 0.220 237 A C 1.330 178.886 177.584 -0.048 0.000 1.170 237 A CA 1.819 53.825 52.037 -0.052 0.000 0.636 237 A CB -0.317 18.645 19.000 -0.063 0.000 0.810 237 A HN 0.452 nan 8.150 nan 0.000 0.448 238 D N -1.292 119.067 120.400 -0.068 0.000 2.424 238 D HA 0.183 4.823 4.640 0.000 0.000 0.220 238 D C -0.135 176.150 176.300 -0.025 0.000 1.150 238 D CA 0.381 54.352 54.000 -0.048 0.000 0.831 238 D CB -0.070 40.688 40.800 -0.069 0.000 0.981 238 D HN 0.499 nan 8.370 nan 0.000 0.500 239 D N 0.151 120.538 120.400 -0.021 0.000 2.751 239 D HA -0.184 4.456 4.640 0.000 0.000 0.233 239 D C -0.611 175.697 176.300 0.014 0.000 1.149 239 D CA 0.129 54.132 54.000 0.005 0.000 0.682 239 D CB -0.673 40.143 40.800 0.027 0.000 1.068 239 D HN -0.040 nan 8.370 nan 0.000 0.429 240 V N 0.602 120.495 119.914 -0.034 0.000 2.637 240 V HA 0.171 4.291 4.120 0.000 0.000 0.296 240 V C 1.712 177.796 176.094 -0.016 0.000 1.046 240 V CA 0.434 62.711 62.300 -0.038 0.000 1.066 240 V CB 1.473 33.206 31.823 -0.151 0.000 0.968 240 V HN 0.347 nan 8.190 nan 0.000 0.483 241 V N 1.366 121.296 119.914 0.027 0.000 3.604 241 V HA 0.799 4.919 4.120 0.000 0.000 0.277 241 V C 0.618 176.733 176.094 0.036 0.000 1.399 241 V CA 0.844 63.187 62.300 0.072 0.000 1.034 241 V CB 0.033 31.958 31.823 0.169 0.000 0.824 241 V HN 1.097 nan 8.190 nan 0.000 0.439 242 G N 0.361 109.037 108.800 -0.206 0.000 2.321 242 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 242 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 242 G C -2.432 171.912 174.900 -0.927 0.000 1.287 242 G CA 0.091 45.004 45.100 -0.312 0.000 0.846 242 G HN 0.636 nan 8.290 nan 0.000 0.508 243 D N -1.690 118.327 120.400 -0.639 0.000 2.609 243 D HA 0.513 5.153 4.640 0.000 0.000 0.239 243 D C -1.654 174.595 176.300 -0.085 0.000 1.229 243 D CA -0.522 53.111 54.000 -0.613 0.000 0.808 243 D CB 2.192 42.458 40.800 -0.890 0.000 1.448 243 D HN 0.543 nan 8.370 nan 0.000 0.433 244 V N 0.749 120.688 119.914 0.042 0.000 2.487 244 V HA 0.570 4.690 4.120 0.000 0.000 0.298 244 V C 0.730 176.763 176.094 -0.101 0.000 1.028 244 V CA 0.186 62.458 62.300 -0.046 0.000 0.860 244 V CB 0.886 32.553 31.823 -0.259 0.000 0.991 244 V HN 1.150 nan 8.190 nan 0.000 0.427 245 A N 4.481 127.232 122.820 -0.114 0.000 2.832 245 A HA -0.190 4.130 4.320 0.000 0.000 0.280 245 A C 1.293 178.815 177.584 -0.103 0.000 1.464 245 A CA 1.923 53.898 52.037 -0.102 0.000 0.804 245 A CB -2.148 16.809 19.000 -0.071 0.000 1.020 245 A HN 2.570 nan 8.150 nan 0.000 0.563 246 T N -6.944 107.506 114.554 -0.172 0.000 5.888 246 T HA -0.160 4.190 4.350 0.000 0.000 0.275 246 T C 0.230 174.778 174.700 -0.254 0.000 2.123 246 T CA 1.361 63.331 62.100 -0.217 0.000 3.523 246 T CB -2.725 66.097 68.868 -0.077 0.000 1.240 246 T HN 1.848 nan 8.240 nan 0.000 1.133 247 V N 2.103 121.888 119.914 -0.215 0.000 2.350 247 V HA 0.683 4.803 4.120 0.000 0.000 0.276 247 V C 0.472 176.488 176.094 -0.129 0.000 1.028 247 V CA -0.959 61.276 62.300 -0.108 0.000 0.860 247 V CB 0.564 32.326 31.823 -0.103 0.000 0.990 247 V HN 0.393 nan 8.190 nan 0.000 0.453 248 F N 5.366 125.313 119.950 -0.005 0.000 2.370 248 F HA 0.749 5.276 4.527 -0.000 0.000 0.324 248 F C 0.122 175.938 175.800 0.026 0.000 1.116 248 F CA -0.320 57.589 58.000 -0.151 0.000 1.123 248 F CB 1.050 39.938 39.000 -0.187 0.000 1.238 248 F HN 0.526 nan 8.300 nan 0.000 0.536 249 F N -1.462 118.681 119.950 0.322 0.000 2.643 249 F HA 0.772 5.299 4.527 0.000 0.000 0.314 249 F C -0.767 175.122 175.800 0.149 0.000 1.096 249 F CA -1.915 56.225 58.000 0.234 0.000 0.953 249 F CB 1.037 40.166 39.000 0.216 0.000 1.345 249 F HN 0.283 nan 8.300 nan 0.000 0.468 250 R N 0.027 120.766 120.500 0.400 0.000 2.541 250 R HA 0.430 4.770 4.340 0.000 0.000 0.254 250 R C 1.245 177.717 176.300 0.286 0.000 1.130 250 R CA -0.075 56.178 56.100 0.255 0.000 1.152 250 R CB 1.028 31.419 30.300 0.152 0.000 1.222 250 R HN 0.923 nan 8.270 nan 0.000 0.579 251 S N 0.197 116.007 115.700 0.182 0.000 2.399 251 S HA -0.166 4.304 4.470 0.000 0.000 0.231 251 S C 1.167 175.832 174.600 0.109 0.000 1.022 251 S CA 1.635 59.925 58.200 0.150 0.000 0.983 251 S CB -0.335 62.929 63.200 0.106 0.000 0.803 251 S HN 0.776 nan 8.310 nan 0.000 0.480 252 D N 0.386 120.843 120.400 0.096 0.000 2.328 252 D HA 0.247 4.887 4.640 0.000 0.000 0.226 252 D C 1.415 177.743 176.300 0.047 0.000 1.066 252 D CA 0.599 54.637 54.000 0.063 0.000 0.861 252 D CB -0.611 40.222 40.800 0.056 0.000 0.912 252 D HN 0.613 nan 8.370 nan 0.000 0.521 253 G N 0.320 109.155 108.800 0.058 0.000 2.199 253 G HA2 -0.302 3.659 3.960 0.000 0.000 0.254 253 G HA3 -0.302 3.659 3.960 0.000 0.000 0.254 253 G C 0.422 175.384 174.900 0.104 0.000 0.982 253 G CA 0.435 45.527 45.100 -0.012 0.000 0.632 253 G HN 0.834 nan 8.290 nan 0.000 0.529 254 S N -0.002 115.781 115.700 0.138 0.000 2.576 254 S HA 0.620 5.090 4.470 0.000 0.000 0.276 254 S C 1.072 175.803 174.600 0.218 0.000 1.339 254 S CA 0.865 59.154 58.200 0.147 0.000 1.039 254 S CB 1.758 65.017 63.200 0.099 0.000 0.902 254 S HN 1.646 nan 8.310 nan 0.000 0.516 255 S N -0.914 114.898 115.700 0.186 0.000 2.817 255 S HA 0.140 4.610 4.470 0.000 0.000 0.262 255 S C -0.144 174.494 174.600 0.065 0.000 1.051 255 S CA -0.501 57.796 58.200 0.162 0.000 1.185 255 S CB -0.428 62.860 63.200 0.146 0.000 1.152 255 S HN 0.888 nan 8.310 nan 0.000 0.653 256 D N 1.512 121.946 120.400 0.057 0.000 2.341 256 D HA 0.400 5.040 4.640 0.000 0.000 0.245 256 D C 1.067 177.381 176.300 0.022 0.000 1.106 256 D CA 0.552 54.569 54.000 0.027 0.000 0.905 256 D CB 0.681 41.497 40.800 0.027 0.000 1.202 256 D HN 0.519 nan 8.370 nan 0.000 0.426 257 G N 1.791 110.594 108.800 0.006 0.000 2.198 257 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 257 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 257 G C 0.153 175.048 174.900 -0.007 0.000 1.025 257 G CA 0.104 45.203 45.100 -0.001 0.000 0.769 257 G HN 0.619 nan 8.290 nan 0.000 0.507 258 I N 0.972 121.539 120.570 -0.006 0.000 2.307 258 I HA 0.191 4.361 4.170 0.000 0.000 0.289 258 I C 1.880 177.975 176.117 -0.036 0.000 1.021 258 I CA -0.382 60.905 61.300 -0.022 0.000 1.224 258 I CB 1.200 39.203 38.000 0.005 0.000 1.376 258 I HN 0.055 nan 8.210 nan 0.000 0.470 259 T N 5.404 119.923 114.554 -0.058 0.000 2.665 259 T HA -0.178 4.172 4.350 0.000 0.000 0.268 259 T C 1.839 176.511 174.700 -0.046 0.000 1.035 259 T CA 1.777 63.844 62.100 -0.055 0.000 1.151 259 T CB -0.105 68.724 68.868 -0.065 0.000 0.862 259 T HN 0.483 nan 8.240 nan 0.000 0.438 260 L N 1.082 122.261 121.223 -0.073 0.000 2.187 260 L HA -0.117 4.224 4.340 0.000 0.000 0.213 260 L C 2.315 179.272 176.870 0.146 0.000 1.100 260 L CA 0.837 55.682 54.840 0.008 0.000 0.765 260 L CB -0.449 41.472 42.059 -0.230 0.000 0.904 260 L HN 0.227 nan 8.230 nan 0.000 0.437 261 N N -0.195 118.562 118.700 0.096 0.000 2.453 261 N HA -0.148 4.592 4.740 0.000 0.000 0.183 261 N C 1.519 176.996 175.510 -0.055 0.000 1.041 261 N CA 0.746 53.848 53.050 0.086 0.000 0.900 261 N CB -0.071 38.446 38.487 0.051 0.000 0.961 261 N HN 0.348 nan 8.380 nan 0.000 0.443 262 E N 0.296 120.446 120.200 -0.084 0.000 2.409 262 E HA -0.060 4.290 4.350 0.000 0.000 0.198 262 E C 1.032 177.485 176.600 -0.245 0.000 1.024 262 E CA 0.501 56.806 56.400 -0.157 0.000 0.861 262 E CB 0.083 29.713 29.700 -0.117 0.000 0.788 262 E HN 0.403 nan 8.360 nan 0.000 0.521 263 R N 0.063 120.402 120.500 -0.267 0.000 2.397 263 R HA 0.149 4.489 4.340 0.000 0.000 0.241 263 R C 0.781 176.524 176.300 -0.929 0.000 0.914 263 R CA -0.094 55.731 56.100 -0.457 0.000 1.071 263 R CB 0.738 30.828 30.300 -0.350 0.000 1.116 263 R HN -0.150 nan 8.270 nan 0.000 0.524 264 S N 0.200 115.521 115.700 -0.632 0.000 2.584 264 S HA 0.051 4.521 4.470 0.000 0.000 0.273 264 S C 1.348 175.795 174.600 -0.256 0.000 1.311 264 S CA -0.301 57.606 58.200 -0.488 0.000 1.034 264 S CB 1.206 64.386 63.200 -0.033 0.000 0.939 264 S HN 0.350 nan 8.310 nan 0.000 0.513 265 T N 1.342 115.841 114.554 -0.090 0.000 3.086 265 T HA 0.328 4.678 4.350 0.000 0.000 0.250 265 T C 0.838 175.821 174.700 0.472 0.000 1.074 265 T CA 0.121 62.388 62.100 0.278 0.000 0.988 265 T CB -0.203 68.789 68.868 0.207 0.000 0.988 265 T HN 0.602 nan 8.240 nan 0.000 0.530 266 G N 2.162 111.098 108.800 0.225 0.000 2.528 266 G HA2 0.592 4.552 3.960 0.000 0.000 0.289 266 G HA3 0.592 4.552 3.960 0.000 0.000 0.289 266 G C -2.812 172.179 174.900 0.152 0.000 1.192 266 G CA -1.677 43.529 45.100 0.177 0.000 0.921 266 G HN 0.168 nan 8.290 nan 0.000 0.512 267 P HA 0.176 nan 4.420 nan 0.000 0.272 267 P C 0.376 177.703 177.300 0.044 0.000 1.223 267 P CA -0.399 62.742 63.100 0.068 0.000 0.784 267 P CB 0.860 32.574 31.700 0.023 0.000 0.923 268 S N 0.874 116.596 115.700 0.036 0.000 2.584 268 S HA 0.050 4.520 4.470 0.000 0.000 0.270 268 S C 1.005 175.642 174.600 0.061 0.000 1.346 268 S CA 0.016 58.208 58.200 -0.014 0.000 1.018 268 S CB -0.153 63.047 63.200 0.001 0.000 0.899 268 S HN 0.472 nan 8.310 nan 0.000 0.542 269 H N 0.227 119.301 119.070 0.007 0.000 2.387 269 H HA -0.082 4.474 4.556 0.000 0.000 0.299 269 H C 2.199 177.521 175.328 -0.010 0.000 1.090 269 H CA 1.395 57.435 56.048 -0.014 0.000 1.332 269 H CB 0.049 29.815 29.762 0.006 0.000 1.386 269 H HN 0.875 nan 8.280 nan 0.000 0.516 270 E N 1.287 121.557 120.200 0.116 0.000 2.085 270 E HA -0.279 4.071 4.350 0.000 0.000 0.194 270 E C 2.305 178.935 176.600 0.050 0.000 0.994 270 E CA 1.271 57.711 56.400 0.067 0.000 0.801 270 E CB 0.035 29.762 29.700 0.046 0.000 0.743 270 E HN 0.501 nan 8.360 nan 0.000 0.453 271 Q N 0.295 120.123 119.800 0.047 0.000 2.084 271 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 271 Q C 2.433 178.452 176.000 0.032 0.000 0.978 271 Q CA 1.324 57.147 55.803 0.034 0.000 0.844 271 Q CB -0.077 28.679 28.738 0.031 0.000 0.898 271 Q HN 0.383 nan 8.270 nan 0.000 0.426 272 L N 0.193 121.439 121.223 0.037 0.000 2.042 272 L HA -0.214 4.127 4.340 0.000 0.000 0.210 272 L C 2.565 179.456 176.870 0.034 0.000 1.076 272 L CA 1.418 56.273 54.840 0.024 0.000 0.749 272 L CB -0.373 41.672 42.059 -0.023 0.000 0.893 272 L HN 0.250 nan 8.230 nan 0.000 0.432 273 R N -0.391 120.128 120.500 0.032 0.000 2.293 273 R HA -0.127 4.213 4.340 0.000 0.000 0.219 273 R C 1.778 178.094 176.300 0.027 0.000 1.091 273 R CA 0.634 56.751 56.100 0.028 0.000 1.004 273 R CB 0.020 30.335 30.300 0.024 0.000 0.865 273 R HN 0.468 nan 8.270 nan 0.000 0.469 274 Q N -0.257 119.559 119.800 0.026 0.000 2.356 274 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 274 Q C 0.440 176.452 176.000 0.019 0.000 0.901 274 Q CA 0.216 56.032 55.803 0.020 0.000 0.938 274 Q CB 0.434 29.182 28.738 0.017 0.000 1.081 274 Q HN 0.055 nan 8.270 nan 0.000 0.517 275 V N 2.041 121.971 119.914 0.027 0.000 2.686 275 V HA 0.084 4.204 4.120 0.000 0.000 0.295 275 V C 1.775 177.885 176.094 0.026 0.000 1.055 275 V CA 0.025 62.341 62.300 0.026 0.000 1.050 275 V CB 1.386 33.234 31.823 0.041 0.000 0.984 275 V HN 0.202 nan 8.190 nan 0.000 0.482 276 R N 2.644 123.153 120.500 0.015 0.000 2.070 276 R HA -0.025 4.315 4.340 0.000 0.000 0.233 276 R C 0.376 176.684 176.300 0.014 0.000 1.137 276 R CA 1.160 57.266 56.100 0.011 0.000 0.945 276 R CB 0.190 30.490 30.300 0.001 0.000 0.845 276 R HN 0.539 nan 8.270 nan 0.000 0.430 277 R N 0.624 121.133 120.500 0.014 0.000 2.534 277 R HA 0.317 4.657 4.340 0.000 0.000 0.301 277 R C -1.051 175.265 176.300 0.027 0.000 0.961 277 R CA -0.738 55.369 56.100 0.012 0.000 0.871 277 R CB 1.914 32.211 30.300 -0.005 0.000 1.170 277 R HN 0.072 nan 8.270 nan 0.000 0.446 278 R N 2.060 122.579 120.500 0.032 0.000 2.388 278 R HA 0.437 4.777 4.340 0.000 0.000 0.314 278 R C -0.554 175.662 176.300 -0.140 0.000 0.959 278 R CA -0.450 55.686 56.100 0.060 0.000 0.851 278 R CB 1.065 31.511 30.300 0.244 0.000 1.168 278 R HN 0.379 nan 8.270 nan 0.000 0.472 279 I N 2.457 122.849 120.570 -0.296 0.000 2.312 279 I HA 0.241 4.411 4.170 0.000 0.000 0.290 279 I C -0.295 175.399 176.117 -0.705 0.000 1.008 279 I CA -0.472 60.624 61.300 -0.340 0.000 1.226 279 I CB 1.463 39.356 38.000 -0.179 0.000 1.371 279 I HN 0.569 nan 8.210 nan 0.000 0.468 280 C N 7.597 126.544 119.300 -0.589 0.000 2.303 280 C HA 0.795 5.255 4.460 0.000 0.000 0.326 280 C C -0.227 174.613 174.990 -0.251 0.000 1.285 280 C CA -0.338 58.309 59.018 -0.618 0.000 1.675 280 C CB 0.098 27.636 27.740 -0.336 0.000 2.289 280 C HN 0.561 nan 8.230 nan 0.000 0.512 281 V N 7.029 126.843 119.914 -0.167 0.000 2.444 281 V HA 0.624 4.744 4.120 0.000 0.000 0.294 281 V C -0.351 175.734 176.094 -0.014 0.000 1.022 281 V CA -0.376 61.886 62.300 -0.064 0.000 0.850 281 V CB 1.533 33.336 31.823 -0.032 0.000 0.992 281 V HN 0.731 nan 8.190 nan 0.000 0.426 282 V N 3.399 123.307 119.914 -0.010 0.000 2.709 282 V HA 0.725 4.845 4.120 0.000 0.000 0.308 282 V C -0.343 175.752 176.094 0.001 0.000 1.062 282 V CA -0.272 62.030 62.300 0.004 0.000 0.901 282 V CB 2.314 34.136 31.823 -0.001 0.000 1.003 282 V HN 0.857 nan 8.190 nan 0.000 0.425 283 S N 2.624 118.328 115.700 0.007 0.000 2.575 283 S HA 0.833 5.303 4.470 0.000 0.000 0.278 283 S C -0.370 174.232 174.600 0.002 0.000 1.139 283 S CA 0.309 58.511 58.200 0.004 0.000 0.954 283 S CB 1.492 64.697 63.200 0.008 0.000 1.054 283 S HN 2.171 nan 8.310 nan 0.000 0.483 284 G N 2.455 111.255 108.800 -0.001 0.000 3.224 284 G HA2 0.265 4.225 3.960 0.000 0.000 0.684 284 G HA3 0.265 4.225 3.960 0.000 0.000 0.684 284 G C 0.535 175.434 174.900 -0.002 0.000 1.180 284 G CA -0.179 44.920 45.100 -0.002 0.000 1.099 284 G HN 1.368 nan 8.290 nan 0.000 0.476 285 A N 1.811 124.629 122.820 -0.003 0.000 2.019 285 A HA 0.172 4.492 4.320 0.000 0.000 0.219 285 A C 2.633 180.219 177.584 0.003 0.000 1.164 285 A CA 2.572 54.607 52.037 -0.002 0.000 0.644 285 A CB -0.366 18.632 19.000 -0.004 0.000 0.805 285 A HN 2.232 nan 8.150 nan 0.000 0.449 286 S N -0.853 114.849 115.700 0.003 0.000 2.603 286 S HA 0.043 4.513 4.470 0.000 0.000 0.229 286 S C 1.001 175.608 174.600 0.012 0.000 0.972 286 S CA 0.806 59.010 58.200 0.007 0.000 0.935 286 S CB -0.214 62.989 63.200 0.004 0.000 0.769 286 S HN 0.582 nan 8.310 nan 0.000 0.536 287 K N 0.035 120.442 120.400 0.010 0.000 2.514 287 K HA 0.358 4.678 4.320 0.000 0.000 0.207 287 K C 0.412 177.031 176.600 0.031 0.000 1.035 287 K CA -0.252 56.045 56.287 0.018 0.000 1.113 287 K CB 0.101 32.604 32.500 0.006 0.000 0.846 287 K HN 0.197 nan 8.250 nan 0.000 0.491 288 I N 1.957 122.542 120.570 0.025 0.000 2.614 288 I HA -0.210 3.961 4.170 0.000 0.000 0.258 288 I C 1.495 177.638 176.117 0.043 0.000 1.189 288 I CA 1.063 62.375 61.300 0.020 0.000 1.462 288 I CB -0.199 37.806 38.000 0.010 0.000 1.092 288 I HN 0.212 nan 8.210 nan 0.000 0.442 289 N N 0.612 119.350 118.700 0.063 0.000 2.104 289 N HA -0.130 4.611 4.740 0.000 0.000 0.190 289 N C 1.944 177.544 175.510 0.149 0.000 1.024 289 N CA 1.527 54.633 53.050 0.093 0.000 0.853 289 N CB -0.737 37.803 38.487 0.089 0.000 1.008 289 N HN 0.477 nan 8.380 nan 0.000 0.424 290 G N 1.135 110.032 108.800 0.161 0.000 2.404 290 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 290 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 290 G C 1.596 176.665 174.900 0.282 0.000 1.174 290 G CA 0.484 45.747 45.100 0.271 0.000 0.780 290 G HN 0.261 nan 8.290 nan 0.000 0.537 291 L N 0.450 121.747 121.223 0.124 0.000 2.046 291 L HA -0.024 4.316 4.340 0.000 0.000 0.208 291 L C 2.858 179.700 176.870 -0.047 0.000 1.077 291 L CA 1.969 56.827 54.840 0.029 0.000 0.747 291 L CB -0.717 41.324 42.059 -0.031 0.000 0.896 291 L HN 0.311 nan 8.230 nan 0.000 0.432 292 Q N -0.675 119.115 119.800 -0.017 0.000 2.096 292 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 292 Q C 2.074 178.061 176.000 -0.022 0.000 0.982 292 Q CA 1.579 57.367 55.803 -0.024 0.000 0.850 292 Q CB -0.609 28.158 28.738 0.048 0.000 0.901 292 Q HN 0.718 nan 8.270 nan 0.000 0.422 293 G N 0.402 109.221 108.800 0.032 0.000 2.418 293 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 293 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 293 G C 1.464 175.967 174.900 -0.662 0.000 1.158 293 G CA 0.832 45.884 45.100 -0.079 0.000 0.771 293 G HN 0.428 nan 8.290 nan 0.000 0.545 294 A N 0.466 122.834 122.820 -0.753 0.000 1.930 294 A HA 0.136 4.456 4.320 0.000 0.000 0.217 294 A C 2.422 179.764 177.584 -0.402 0.000 1.175 294 A CA 1.149 52.691 52.037 -0.825 0.000 0.627 294 A CB -0.343 18.453 19.000 -0.339 0.000 0.815 294 A HN 0.355 nan 8.150 nan 0.000 0.443 295 L N -0.905 120.179 121.223 -0.233 0.000 2.093 295 L HA -0.141 4.199 4.340 0.000 0.000 0.208 295 L C 3.074 179.911 176.870 -0.055 0.000 1.085 295 L CA 0.909 55.682 54.840 -0.111 0.000 0.755 295 L CB -0.533 41.448 42.059 -0.130 0.000 0.904 295 L HN 0.424 nan 8.230 nan 0.000 0.435 296 A N 0.176 122.953 122.820 -0.072 0.000 1.940 296 A HA -0.160 4.160 4.320 0.000 0.000 0.219 296 A C 2.378 179.911 177.584 -0.086 0.000 1.176 296 A CA 1.716 53.732 52.037 -0.036 0.000 0.631 296 A CB -0.582 18.407 19.000 -0.018 0.000 0.814 296 A HN 0.401 nan 8.150 nan 0.000 0.446 297 A N -1.670 121.026 122.820 -0.205 0.000 2.206 297 A HA 0.394 4.714 4.320 0.000 0.000 0.211 297 A C 1.800 179.298 177.584 -0.143 0.000 1.158 297 A CA 1.199 53.114 52.037 -0.203 0.000 0.761 297 A CB -1.034 17.726 19.000 -0.400 0.000 0.801 297 A HN 1.924 nan 8.150 nan 0.000 0.473 298 G N -0.702 108.032 108.800 -0.110 0.000 2.221 298 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 298 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 298 G C 0.674 175.545 174.900 -0.049 0.000 1.041 298 G CA 0.521 45.590 45.100 -0.051 0.000 0.807 298 G HN 0.446 nan 8.290 nan 0.000 0.502 299 L N -0.854 120.311 121.223 -0.096 0.000 2.156 299 L HA 0.280 4.620 4.340 0.000 0.000 0.208 299 L C 1.980 178.942 176.870 0.153 0.000 1.095 299 L CA 1.251 56.060 54.840 -0.052 0.000 0.770 299 L CB -0.361 41.567 42.059 -0.220 0.000 0.914 299 L HN 0.571 nan 8.230 nan 0.000 0.439 300 A N -0.446 122.451 122.820 0.128 0.000 2.306 300 A HA 0.465 4.785 4.320 0.000 0.000 0.330 300 A C 0.891 178.505 177.584 0.050 0.000 1.146 300 A CA 0.083 52.192 52.037 0.121 0.000 0.827 300 A CB 0.810 19.837 19.000 0.044 0.000 1.178 300 A HN 0.250 nan 8.150 nan 0.000 0.490 301 T N -1.840 112.730 114.554 0.026 0.000 3.000 301 T HA 0.259 4.609 4.350 0.000 0.000 0.248 301 T C -0.171 174.529 174.700 0.000 0.000 1.034 301 T CA 0.784 62.893 62.100 0.015 0.000 1.060 301 T CB -0.209 68.669 68.868 0.016 0.000 0.983 301 T HN 0.558 nan 8.240 nan 0.000 0.482 302 D N 0.747 121.134 120.400 -0.022 0.000 2.787 302 D HA 0.637 5.277 4.640 0.000 0.000 0.246 302 D C -1.727 174.547 176.300 -0.044 0.000 1.150 302 D CA -0.527 53.465 54.000 -0.014 0.000 0.864 302 D CB 2.505 43.305 40.800 -0.001 0.000 1.481 302 D HN 0.158 nan 8.370 nan 0.000 0.509 303 L N 2.606 123.822 121.223 -0.013 0.000 2.385 303 L HA 0.675 5.015 4.340 0.000 0.000 0.273 303 L C -1.890 174.988 176.870 0.014 0.000 0.990 303 L CA -0.528 54.291 54.840 -0.034 0.000 0.821 303 L CB 1.386 43.418 42.059 -0.044 0.000 1.279 303 L HN 0.380 nan 8.230 nan 0.000 0.412 304 I N 6.388 126.953 120.570 -0.008 0.000 2.436 304 I HA 0.646 4.816 4.170 0.000 0.000 0.289 304 I C -0.636 175.478 176.117 -0.005 0.000 1.010 304 I CA -0.251 61.059 61.300 0.018 0.000 1.098 304 I CB 1.704 39.700 38.000 -0.007 0.000 1.266 304 I HN 0.661 nan 8.210 nan 0.000 0.434 305 L N 3.368 124.593 121.223 0.004 0.000 2.568 305 L HA 0.739 5.079 4.340 0.000 0.000 0.257 305 L C -1.450 175.419 176.870 -0.002 0.000 1.024 305 L CA -0.988 53.847 54.840 -0.008 0.000 0.854 305 L CB 2.245 44.291 42.059 -0.021 0.000 1.460 305 L HN 0.577 nan 8.230 nan 0.000 0.409 306 D N 0.240 120.637 120.400 -0.006 0.000 2.344 306 D HA 0.011 4.651 4.640 0.000 0.000 0.244 306 D C 0.456 176.753 176.300 -0.004 0.000 1.134 306 D CA -0.215 53.782 54.000 -0.005 0.000 0.930 306 D CB 1.980 42.776 40.800 -0.006 0.000 1.175 306 D HN 0.927 nan 8.370 nan 0.000 0.437 307 E N 0.912 121.111 120.200 -0.002 0.000 2.070 307 E HA -0.275 4.075 4.350 0.000 0.000 0.197 307 E C 1.942 178.537 176.600 -0.007 0.000 1.004 307 E CA 1.617 58.016 56.400 -0.002 0.000 0.805 307 E CB -0.208 29.492 29.700 -0.000 0.000 0.744 307 E HN 0.612 nan 8.360 nan 0.000 0.451 308 A N 0.397 123.212 122.820 -0.009 0.000 1.902 308 A HA -0.162 4.158 4.320 0.000 0.000 0.217 308 A C 2.385 179.963 177.584 -0.011 0.000 1.181 308 A CA 1.839 53.869 52.037 -0.012 0.000 0.623 308 A CB -0.592 18.401 19.000 -0.011 0.000 0.818 308 A HN 0.303 nan 8.150 nan 0.000 0.443 309 S N -0.116 115.577 115.700 -0.010 0.000 2.382 309 S HA -0.051 4.419 4.470 0.000 0.000 0.228 309 S C 2.256 176.845 174.600 -0.017 0.000 1.027 309 S CA 1.179 59.371 58.200 -0.013 0.000 0.991 309 S CB -0.427 62.764 63.200 -0.015 0.000 0.823 309 S HN 0.796 nan 8.310 nan 0.000 0.469 310 A N 1.802 124.614 122.820 -0.014 0.000 1.930 310 A HA -0.059 4.261 4.320 0.000 0.000 0.217 310 A C 2.140 179.725 177.584 0.001 0.000 1.175 310 A CA 1.053 53.084 52.037 -0.010 0.000 0.627 310 A CB -0.394 18.604 19.000 -0.004 0.000 0.815 310 A HN 0.392 nan 8.150 nan 0.000 0.443 311 R N -0.978 119.520 120.500 -0.004 0.000 2.096 311 R HA -0.047 4.293 4.340 0.000 0.000 0.235 311 R C 2.459 178.759 176.300 0.001 0.000 1.127 311 R CA 1.248 57.344 56.100 -0.006 0.000 0.968 311 R CB -0.265 30.021 30.300 -0.023 0.000 0.861 311 R HN 0.427 nan 8.270 nan 0.000 0.440 312 R N 0.481 120.981 120.500 -0.000 0.000 2.092 312 R HA -0.105 4.235 4.340 0.000 0.000 0.231 312 R C 2.174 178.487 176.300 0.022 0.000 1.119 312 R CA 0.963 57.067 56.100 0.007 0.000 0.970 312 R CB -0.252 30.049 30.300 0.002 0.000 0.864 312 R HN 0.101 nan 8.270 nan 0.000 0.440 313 L N 0.847 122.079 121.223 0.015 0.000 2.141 313 L HA -0.101 4.239 4.340 0.000 0.000 0.209 313 L C 1.817 178.766 176.870 0.131 0.000 1.094 313 L CA 1.387 56.243 54.840 0.026 0.000 0.763 313 L CB -0.038 41.984 42.059 -0.063 0.000 0.908 313 L HN 0.044 nan 8.230 nan 0.000 0.437 314 V N -3.940 116.034 119.914 0.100 0.000 3.563 314 V HA 0.266 4.386 4.120 0.000 0.000 0.299 314 V C 0.961 177.095 176.094 0.066 0.000 1.290 314 V CA -0.019 62.345 62.300 0.107 0.000 1.201 314 V CB -0.845 31.020 31.823 0.071 0.000 1.045 314 V HN 0.254 nan 8.190 nan 0.000 0.425 315 S N 0.000 115.737 115.700 0.061 0.000 2.498 315 S HA 0.000 4.470 4.470 0.000 0.000 0.327 315 S CA 0.000 58.223 58.200 0.039 0.000 1.107 315 S CB 0.000 63.213 63.200 0.022 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517