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 1i2s_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVLKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.221 176.300 -0.131 0.000 2.045 31 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 31 D CB 0.000 40.835 40.800 0.059 0.000 0.688 32 D N 1.025 121.248 120.400 -0.295 0.000 2.224 32 D HA 0.031 4.680 4.640 0.015 0.000 0.205 32 D C 1.509 177.608 176.300 -0.334 0.000 0.965 32 D CA 0.975 54.773 54.000 -0.337 0.000 0.852 32 D CB -0.143 40.384 40.800 -0.456 0.000 0.947 32 D HN 0.295 nan 8.370 nan 0.000 0.494 33 F N 1.308 121.073 119.950 -0.308 0.000 2.186 33 F HA 0.032 4.568 4.527 0.015 0.000 0.299 33 F C 2.486 178.041 175.800 -0.408 0.000 1.090 33 F CA 0.596 58.271 58.000 -0.541 0.000 1.307 33 F CB -0.966 37.273 39.000 -1.268 0.000 1.019 33 F HN -0.054 nan 8.300 nan 0.000 0.489 34 A N 0.198 122.964 122.820 -0.090 0.000 1.902 34 A HA -0.202 4.127 4.320 0.015 0.000 0.217 34 A C 2.238 179.866 177.584 0.074 0.000 1.181 34 A CA 1.623 53.718 52.037 0.097 0.000 0.623 34 A CB -0.643 18.450 19.000 0.156 0.000 0.818 34 A HN 0.341 nan 8.150 nan 0.000 0.443 35 K N -0.395 120.019 120.400 0.023 0.000 2.097 35 K HA -0.018 4.311 4.320 0.015 0.000 0.206 35 K C 1.783 178.421 176.600 0.064 0.000 1.049 35 K CA 1.256 57.558 56.287 0.025 0.000 0.933 35 K CB -0.342 32.151 32.500 -0.013 0.000 0.717 35 K HN 0.451 nan 8.250 nan 0.000 0.442 36 L N 0.982 122.262 121.223 0.095 0.000 2.093 36 L HA -0.160 4.188 4.340 0.015 0.000 0.208 36 L C 2.200 179.239 176.870 0.281 0.000 1.085 36 L CA 1.219 56.194 54.840 0.226 0.000 0.755 36 L CB -0.256 41.925 42.059 0.203 0.000 0.904 36 L HN 0.221 nan 8.230 nan 0.000 0.435 37 E N -0.058 120.260 120.200 0.195 0.000 2.110 37 E HA -0.242 4.117 4.350 0.015 0.000 0.193 37 E C 2.035 178.740 176.600 0.175 0.000 0.988 37 E CA 1.197 57.722 56.400 0.209 0.000 0.804 37 E CB 0.015 29.844 29.700 0.215 0.000 0.745 37 E HN 0.524 nan 8.360 nan 0.000 0.458 38 E N 0.436 120.710 120.200 0.124 0.000 2.072 38 E HA -0.222 4.137 4.350 0.015 0.000 0.191 38 E C 2.128 178.748 176.600 0.032 0.000 0.985 38 E CA 0.897 57.341 56.400 0.073 0.000 0.801 38 E CB 0.024 29.752 29.700 0.047 0.000 0.750 38 E HN 0.032 nan 8.360 nan 0.000 0.452 39 Q N 0.245 120.047 119.800 0.004 0.000 2.050 39 Q HA -0.140 4.209 4.340 0.015 0.000 0.202 39 Q C 1.187 177.009 176.000 -0.298 0.000 0.980 39 Q CA 1.671 57.369 55.803 -0.175 0.000 0.840 39 Q CB -0.163 28.427 28.738 -0.246 0.000 0.898 39 Q HN 0.252 nan 8.270 nan 0.000 0.424 40 F N 0.720 120.696 119.950 0.042 0.000 2.727 40 F HA 0.227 4.763 4.527 0.015 0.000 0.302 40 F C -0.120 175.717 175.800 0.061 0.000 1.097 40 F CA -0.015 58.016 58.000 0.051 0.000 1.330 40 F CB 0.372 39.408 39.000 0.060 0.000 1.084 40 F HN -0.004 nan 8.300 nan 0.000 0.578 41 D N 1.535 122.044 120.400 0.181 0.000 2.803 41 D HA -0.149 4.500 4.640 0.015 0.000 0.233 41 D C 0.068 176.474 176.300 0.175 0.000 1.182 41 D CA 0.819 54.905 54.000 0.143 0.000 0.726 41 D CB -0.589 40.269 40.800 0.097 0.000 0.987 41 D HN 0.347 nan 8.370 nan 0.000 0.412 42 A N 0.728 123.669 122.820 0.202 0.000 2.593 42 A HA 0.643 4.972 4.320 0.015 0.000 0.290 42 A C -0.616 177.092 177.584 0.207 0.000 1.126 42 A CA -0.822 51.334 52.037 0.199 0.000 0.695 42 A CB 2.134 21.255 19.000 0.202 0.000 1.290 42 A HN 0.104 nan 8.150 nan 0.000 0.414 43 K N 0.843 121.383 120.400 0.232 0.000 2.182 43 K HA 0.735 5.063 4.320 0.015 0.000 0.262 43 K C -1.573 175.244 176.600 0.361 0.000 0.957 43 K CA -0.415 56.041 56.287 0.282 0.000 0.842 43 K CB 0.936 33.571 32.500 0.224 0.000 1.099 43 K HN 0.630 nan 8.250 nan 0.000 0.438 44 L N 2.316 123.753 121.223 0.357 0.000 2.334 44 L HA 0.582 4.931 4.340 0.015 0.000 0.276 44 L C -0.038 176.970 176.870 0.230 0.000 1.014 44 L CA -0.825 54.141 54.840 0.210 0.000 0.815 44 L CB 2.167 44.312 42.059 0.144 0.000 1.268 44 L HN 0.880 nan 8.230 nan 0.000 0.428 45 G N 4.022 112.732 108.800 -0.150 0.000 2.702 45 G HA2 0.709 4.677 3.960 0.015 0.000 0.295 45 G HA3 0.709 4.677 3.960 0.015 0.000 0.295 45 G C -1.217 173.569 174.900 -0.190 0.000 1.446 45 G CA -0.198 44.818 45.100 -0.139 0.000 0.983 45 G HN 0.401 nan 8.290 nan 0.000 0.520 46 I N 1.651 122.160 120.570 -0.102 0.000 2.619 46 I HA 0.542 4.720 4.170 0.015 0.000 0.292 46 I C -1.557 174.564 176.117 0.007 0.000 1.100 46 I CA -0.890 60.325 61.300 -0.141 0.000 1.043 46 I CB 2.698 40.459 38.000 -0.398 0.000 1.239 46 I HN 0.446 nan 8.210 nan 0.000 0.420 47 F N 6.062 125.947 119.950 -0.108 0.000 2.607 47 F HA 0.795 5.330 4.527 0.015 0.000 0.322 47 F C -1.058 174.712 175.800 -0.051 0.000 1.176 47 F CA -0.342 57.620 58.000 -0.062 0.000 0.977 47 F CB 1.363 40.335 39.000 -0.047 0.000 1.242 47 F HN 0.438 nan 8.300 nan 0.000 0.465 48 A N 5.789 128.134 122.820 -0.792 0.000 2.414 48 A HA 0.843 5.172 4.320 0.015 0.000 0.306 48 A C -2.388 174.762 177.584 -0.723 0.000 1.054 48 A CA -0.678 51.044 52.037 -0.525 0.000 0.724 48 A CB 1.717 20.569 19.000 -0.246 0.000 1.267 48 A HN 0.961 nan 8.150 nan 0.000 0.418 49 L N 1.685 122.662 121.223 -0.410 0.000 2.439 49 L HA 0.571 4.919 4.340 0.015 0.000 0.270 49 L C -1.257 175.540 176.870 -0.121 0.000 0.972 49 L CA -0.256 54.429 54.840 -0.258 0.000 0.836 49 L CB 1.978 43.993 42.059 -0.075 0.000 1.255 49 L HN 0.652 nan 8.230 nan 0.000 0.404 50 D N 2.617 122.963 120.400 -0.091 0.000 2.365 50 D HA 0.125 4.774 4.640 0.015 0.000 0.237 50 D C 1.159 177.433 176.300 -0.044 0.000 1.190 50 D CA 0.412 54.377 54.000 -0.058 0.000 0.867 50 D CB 1.487 42.267 40.800 -0.034 0.000 1.050 50 D HN 0.753 nan 8.370 nan 0.000 0.491 51 T N 0.266 114.790 114.554 -0.050 0.000 3.051 51 T HA -0.010 4.349 4.350 0.015 0.000 0.269 51 T C 1.672 176.359 174.700 -0.021 0.000 1.127 51 T CA 0.746 62.828 62.100 -0.031 0.000 1.107 51 T CB -0.010 68.835 68.868 -0.038 0.000 0.898 51 T HN 0.328 nan 8.240 nan 0.000 0.517 52 G N 1.163 109.948 108.800 -0.026 0.000 2.603 52 G HA2 0.100 4.069 3.960 0.015 0.000 0.214 52 G HA3 0.100 4.069 3.960 0.015 0.000 0.214 52 G C 1.516 176.410 174.900 -0.011 0.000 1.140 52 G CA 0.922 46.011 45.100 -0.017 0.000 0.800 52 G HN 0.674 nan 8.290 nan 0.000 0.533 53 T N -4.187 110.360 114.554 -0.011 0.000 2.986 53 T HA 0.144 4.503 4.350 0.015 0.000 0.264 53 T C 1.001 175.699 174.700 -0.003 0.000 0.964 53 T CA 0.394 62.491 62.100 -0.006 0.000 0.895 53 T CB 0.154 69.019 68.868 -0.004 0.000 1.163 53 T HN 0.057 nan 8.240 nan 0.000 0.517 54 N N 1.111 119.808 118.700 -0.005 0.000 2.776 54 N HA -0.126 4.623 4.740 0.015 0.000 0.250 54 N C -0.366 175.143 175.510 -0.001 0.000 1.112 54 N CA 0.471 53.523 53.050 0.004 0.000 0.733 54 N CB -1.118 37.377 38.487 0.013 0.000 1.097 54 N HN 0.624 nan 8.380 nan 0.000 0.558 55 R N 0.335 120.825 120.500 -0.016 0.000 2.410 55 R HA 0.455 4.804 4.340 0.015 0.000 0.288 55 R C 0.611 176.873 176.300 -0.062 0.000 1.051 55 R CA 0.108 56.195 56.100 -0.022 0.000 1.021 55 R CB 0.922 31.213 30.300 -0.014 0.000 1.032 55 R HN 0.258 nan 8.270 nan 0.000 0.481 56 T N -1.305 113.205 114.554 -0.073 0.000 2.916 56 T HA 0.686 5.044 4.350 0.015 0.000 0.292 56 T C -0.344 174.280 174.700 -0.126 0.000 1.064 56 T CA -0.746 61.248 62.100 -0.176 0.000 1.011 56 T CB 1.735 70.487 68.868 -0.194 0.000 1.152 56 T HN 0.205 nan 8.240 nan 0.000 0.510 60 Y N 1.442 121.675 120.300 -0.111 0.000 2.252 60 Y HA 0.488 5.046 4.550 0.014 0.000 0.318 60 Y C 0.202 176.065 175.900 -0.061 0.000 1.220 60 Y CA -0.622 57.402 58.100 -0.127 0.000 1.207 60 Y CB 1.117 39.314 38.460 -0.438 0.000 1.244 60 Y HN 1.058 nan 8.280 nan 0.000 0.404 61 R N 4.244 124.537 120.500 -0.345 0.000 3.333 61 R HA -0.167 4.181 4.340 0.015 0.000 0.256 61 R C -2.228 174.074 176.300 0.003 0.000 1.010 61 R CA 0.718 56.712 56.100 -0.177 0.000 0.680 61 R CB -0.821 29.393 30.300 -0.144 0.000 1.102 61 R HN 0.506 nan 8.270 nan 0.000 0.440 62 P HA -0.117 nan 4.420 nan 0.000 0.226 62 P C 0.177 177.498 177.300 0.035 0.000 1.153 62 P CA 1.111 64.258 63.100 0.078 0.000 0.777 62 P CB 0.277 32.073 31.700 0.160 0.000 0.794 63 D N -0.601 119.809 120.400 0.017 0.000 2.440 63 D HA 0.103 4.752 4.640 0.015 0.000 0.216 63 D C 0.312 176.619 176.300 0.011 0.000 1.150 63 D CA 0.027 54.027 54.000 -0.000 0.000 0.832 63 D CB 0.719 41.504 40.800 -0.025 0.000 0.992 63 D HN 0.268 nan 8.370 nan 0.000 0.502 64 E N 1.384 121.615 120.200 0.053 0.000 2.283 64 E HA 0.237 4.595 4.350 0.015 0.000 0.278 64 E C 0.299 176.935 176.600 0.059 0.000 1.027 64 E CA -0.263 56.142 56.400 0.009 0.000 0.843 64 E CB 1.860 31.560 29.700 0.000 0.000 1.062 64 E HN -0.054 nan 8.360 nan 0.000 0.401 65 R N 2.097 122.548 120.500 -0.081 0.000 2.490 65 R HA 0.352 4.701 4.340 0.015 0.000 0.280 65 R C -0.614 175.564 176.300 -0.202 0.000 1.077 65 R CA 0.145 56.217 56.100 -0.045 0.000 1.065 65 R CB 0.496 30.745 30.300 -0.086 0.000 1.003 65 R HN 0.304 nan 8.270 nan 0.000 0.470 66 F N -0.159 119.759 119.950 -0.053 0.000 2.599 66 F HA 0.403 4.938 4.527 0.014 0.000 0.311 66 F C 0.020 175.762 175.800 -0.095 0.000 1.076 66 F CA -0.996 56.968 58.000 -0.060 0.000 0.937 66 F CB 1.580 40.565 39.000 -0.025 0.000 1.282 66 F HN 0.495 nan 8.300 nan 0.000 0.460 67 A N 1.583 124.436 122.820 0.055 0.000 2.488 67 A HA 0.312 4.641 4.320 0.015 0.000 0.249 67 A C 0.514 178.078 177.584 -0.033 0.000 1.083 67 A CA -0.200 51.755 52.037 -0.137 0.000 0.768 67 A CB -0.434 18.508 19.000 -0.098 0.000 1.017 67 A HN 0.730 nan 8.150 nan 0.000 0.496 68 F N 2.049 122.029 119.950 0.049 0.000 2.456 68 F HA 0.392 4.928 4.527 0.014 0.000 0.298 68 F C 1.299 177.101 175.800 0.003 0.000 1.104 68 F CA -0.112 57.902 58.000 0.023 0.000 1.435 68 F CB -1.591 37.416 39.000 0.011 0.000 1.078 68 F HN 1.047 nan 8.300 nan 0.000 0.546 69 A N 0.741 123.753 122.820 0.320 0.000 5.684 69 A HA -0.351 3.978 4.320 0.015 0.000 0.306 69 A C 1.820 179.560 177.584 0.260 0.000 1.885 69 A CA 1.969 54.141 52.037 0.225 0.000 0.721 69 A CB -2.129 16.925 19.000 0.090 0.000 1.295 69 A HN 0.438 nan 8.150 nan 0.000 0.386 70 S N 0.261 116.030 115.700 0.116 0.000 2.547 70 S HA -0.033 4.446 4.470 0.015 0.000 0.235 70 S C 1.916 176.530 174.600 0.023 0.000 0.980 70 S CA 1.978 60.216 58.200 0.065 0.000 0.941 70 S CB -0.823 62.398 63.200 0.035 0.000 0.763 70 S HN 1.557 nan 8.310 nan 0.000 0.532 71 T N 0.141 114.715 114.554 0.033 0.000 2.929 71 T HA -0.048 4.311 4.350 0.015 0.000 0.271 71 T C 1.587 176.228 174.700 -0.098 0.000 1.085 71 T CA 0.662 62.752 62.100 -0.016 0.000 1.125 71 T CB -0.481 68.391 68.868 0.007 0.000 0.874 71 T HN 0.303 nan 8.240 nan 0.000 0.494 72 I N 1.355 121.815 120.570 -0.184 0.000 2.567 72 I HA -0.030 4.149 4.170 0.015 0.000 0.257 72 I C 2.176 178.156 176.117 -0.229 0.000 1.184 72 I CA 0.943 62.006 61.300 -0.395 0.000 1.451 72 I CB -0.338 37.229 38.000 -0.722 0.000 1.089 72 I HN 0.193 nan 8.210 nan 0.000 0.441 73 K N 0.211 120.533 120.400 -0.131 0.000 2.147 73 K HA -0.114 4.215 4.320 0.015 0.000 0.205 73 K C 2.148 178.675 176.600 -0.122 0.000 1.049 73 K CA 1.300 57.521 56.287 -0.110 0.000 0.936 73 K CB -0.317 32.143 32.500 -0.066 0.000 0.722 73 K HN 0.440 nan 8.250 nan 0.000 0.446 74 A N 1.377 124.137 122.820 -0.100 0.000 1.898 74 A HA -0.094 4.235 4.320 0.015 0.000 0.216 74 A C 2.076 179.579 177.584 -0.135 0.000 1.181 74 A CA 1.104 53.094 52.037 -0.077 0.000 0.620 74 A CB -0.529 18.456 19.000 -0.025 0.000 0.819 74 A HN 0.138 nan 8.150 nan 0.000 0.442 75 L N -0.702 120.431 121.223 -0.150 0.000 2.141 75 L HA -0.121 4.227 4.340 0.015 0.000 0.209 75 L C 2.665 179.348 176.870 -0.313 0.000 1.094 75 L CA 1.577 56.300 54.840 -0.194 0.000 0.763 75 L CB -1.018 40.985 42.059 -0.093 0.000 0.908 75 L HN 0.329 nan 8.230 nan 0.000 0.437 76 T N -0.291 114.119 114.554 -0.239 0.000 2.746 76 T HA -0.135 4.224 4.350 0.015 0.000 0.267 76 T C 2.032 176.596 174.700 -0.227 0.000 1.039 76 T CA 1.199 63.169 62.100 -0.215 0.000 1.142 76 T CB -0.156 68.608 68.868 -0.174 0.000 0.866 76 T HN 0.062 nan 8.240 nan 0.000 0.444 77 V N 1.376 121.161 119.914 -0.214 0.000 2.515 77 V HA -0.057 4.071 4.120 0.015 0.000 0.250 77 V C 2.826 178.778 176.094 -0.237 0.000 1.058 77 V CA 1.757 63.955 62.300 -0.170 0.000 1.064 77 V CB -1.303 30.453 31.823 -0.111 0.000 0.675 77 V HN 0.591 nan 8.190 nan 0.000 0.461 78 G N -0.116 108.399 108.800 -0.474 0.000 2.446 78 G HA2 -0.217 3.752 3.960 0.015 0.000 0.217 78 G HA3 -0.217 3.752 3.960 0.015 0.000 0.217 78 G C 1.676 176.092 174.900 -0.807 0.000 1.168 78 G CA 1.288 45.842 45.100 -0.911 0.000 0.771 78 G HN 0.384 nan 8.290 nan 0.000 0.551 79 V N 0.653 120.176 119.914 -0.652 0.000 2.358 79 V HA -0.112 4.016 4.120 0.015 0.000 0.246 79 V C 2.689 178.710 176.094 -0.122 0.000 1.047 79 V CA 1.618 63.770 62.300 -0.246 0.000 1.035 79 V CB -0.355 31.386 31.823 -0.137 0.000 0.658 79 V HN 0.374 nan 8.190 nan 0.000 0.452 80 L N -0.264 120.880 121.223 -0.130 0.000 2.042 80 L HA -0.168 4.181 4.340 0.015 0.000 0.210 80 L C 2.169 179.026 176.870 -0.021 0.000 1.076 80 L CA 1.959 56.764 54.840 -0.059 0.000 0.749 80 L CB -0.453 41.571 42.059 -0.059 0.000 0.893 80 L HN 0.214 nan 8.230 nan 0.000 0.432 81 L N -1.075 120.133 121.223 -0.025 0.000 2.201 81 L HA -0.200 4.149 4.340 0.015 0.000 0.212 81 L C 2.605 179.494 176.870 0.032 0.000 1.105 81 L CA 1.039 55.894 54.840 0.024 0.000 0.775 81 L CB -0.518 41.564 42.059 0.039 0.000 0.913 81 L HN 0.451 nan 8.230 nan 0.000 0.440 82 Q N -0.353 119.464 119.800 0.029 0.000 2.119 82 Q HA -0.113 4.236 4.340 0.015 0.000 0.201 82 Q C 0.668 176.696 176.000 0.047 0.000 0.972 82 Q CA 0.996 56.839 55.803 0.068 0.000 0.847 82 Q CB 0.206 29.012 28.738 0.112 0.000 0.903 82 Q HN 0.601 nan 8.270 nan 0.000 0.433 87 S N 0.383 116.099 115.700 0.027 0.000 2.645 87 S HA 0.339 4.818 4.470 0.015 0.000 0.266 87 S C 1.436 176.053 174.600 0.028 0.000 1.258 87 S CA -0.541 57.674 58.200 0.024 0.000 0.990 87 S CB 0.680 63.891 63.200 0.019 0.000 0.967 87 S HN 0.487 nan 8.310 nan 0.000 0.556 88 I N 0.970 121.553 120.570 0.021 0.000 2.286 88 I HA -0.091 4.088 4.170 0.015 0.000 0.248 88 I C 2.634 178.767 176.117 0.027 0.000 1.115 88 I CA 1.467 62.780 61.300 0.023 0.000 1.392 88 I CB -0.587 37.415 38.000 0.003 0.000 1.065 88 I HN 0.836 nan 8.210 nan 0.000 0.418 89 E N 0.303 120.516 120.200 0.021 0.000 2.150 89 E HA -0.209 4.150 4.350 0.015 0.000 0.193 89 E C 1.676 178.291 176.600 0.026 0.000 0.985 89 E CA 0.994 57.407 56.400 0.021 0.000 0.814 89 E CB -0.043 29.667 29.700 0.015 0.000 0.752 89 E HN 0.378 nan 8.360 nan 0.000 0.466 90 D N -0.148 120.269 120.400 0.027 0.000 2.218 90 D HA -0.139 4.510 4.640 0.015 0.000 0.204 90 D C 1.547 177.869 176.300 0.036 0.000 0.976 90 D CA 0.687 54.704 54.000 0.029 0.000 0.853 90 D CB -0.027 40.790 40.800 0.028 0.000 0.939 90 D HN 0.280 nan 8.370 nan 0.000 0.481 91 L N 0.456 121.708 121.223 0.048 0.000 2.465 91 L HA -0.048 4.301 4.340 0.015 0.000 0.224 91 L C 1.412 178.316 176.870 0.057 0.000 1.145 91 L CA 0.424 55.303 54.840 0.064 0.000 0.834 91 L CB -0.226 41.895 42.059 0.105 0.000 0.944 91 L HN -0.064 nan 8.230 nan 0.000 0.451 92 N N -0.024 118.702 118.700 0.044 0.000 2.398 92 N HA -0.065 4.684 4.740 0.015 0.000 0.188 92 N C 0.729 176.257 175.510 0.029 0.000 1.122 92 N CA 0.183 53.254 53.050 0.036 0.000 0.866 92 N CB 0.074 38.579 38.487 0.029 0.000 0.970 92 N HN 0.418 nan 8.380 nan 0.000 0.462 93 Q N 1.633 121.450 119.800 0.029 0.000 2.255 93 Q HA -0.014 4.334 4.340 0.015 0.000 0.280 93 Q C -0.011 176.006 176.000 0.028 0.000 1.068 93 Q CA -0.136 55.683 55.803 0.026 0.000 0.911 93 Q CB 0.590 29.343 28.738 0.026 0.000 1.157 93 Q HN 0.095 nan 8.270 nan 0.000 0.380 94 R N 4.695 125.211 120.500 0.027 0.000 2.389 94 R HA 0.249 4.598 4.340 0.015 0.000 0.295 94 R C -0.644 175.683 176.300 0.045 0.000 1.075 94 R CA -0.302 55.817 56.100 0.032 0.000 1.005 94 R CB 0.561 30.876 30.300 0.024 0.000 0.987 94 R HN 0.583 nan 8.270 nan 0.000 0.452 95 I N 4.794 125.406 120.570 0.069 0.000 2.378 95 I HA 0.218 4.397 4.170 0.015 0.000 0.291 95 I C 0.103 176.320 176.117 0.167 0.000 0.992 95 I CA -0.547 60.813 61.300 0.100 0.000 1.154 95 I CB 1.498 39.553 38.000 0.093 0.000 1.315 95 I HN 0.736 nan 8.210 nan 0.000 0.448 96 T N 4.630 119.261 114.554 0.127 0.000 2.929 96 T HA 0.775 5.134 4.350 0.015 0.000 0.284 96 T C -0.542 174.269 174.700 0.185 0.000 1.014 96 T CA -0.560 61.587 62.100 0.078 0.000 1.051 96 T CB 1.788 70.653 68.868 -0.004 0.000 1.028 96 T HN 0.563 nan 8.240 nan 0.000 0.485 97 Y N -1.650 118.650 120.300 0.000 0.000 2.764 97 Y HA 0.781 5.332 4.550 0.003 0.000 0.331 97 Y C -0.342 175.556 175.900 -0.004 0.000 1.280 97 Y CA -1.340 56.758 58.100 -0.004 0.000 1.065 97 Y CB 0.805 39.263 38.460 -0.004 0.000 1.319 97 Y HN 0.915 nan 8.280 nan 0.000 0.453 98 T N -2.143 112.486 114.554 0.124 0.000 2.888 98 T HA 0.457 4.816 4.350 0.015 0.000 0.288 98 T C 0.409 175.172 174.700 0.105 0.000 1.063 98 T CA -1.029 61.085 62.100 0.025 0.000 1.010 98 T CB 1.872 70.747 68.868 0.011 0.000 1.214 98 T HN 0.657 nan 8.240 nan 0.000 0.533 99 R N 0.400 120.926 120.500 0.043 0.000 2.159 99 R HA -0.044 4.305 4.340 0.015 0.000 0.237 99 R C 1.506 177.838 176.300 0.054 0.000 1.131 99 R CA 1.310 57.442 56.100 0.054 0.000 0.982 99 R CB -1.130 29.181 30.300 0.018 0.000 0.868 99 R HN 0.766 nan 8.270 nan 0.000 0.453 100 D N 0.468 120.894 120.400 0.043 0.000 2.178 100 D HA -0.109 4.540 4.640 0.015 0.000 0.201 100 D C 1.083 177.403 176.300 0.033 0.000 0.980 100 D CA 1.031 55.048 54.000 0.028 0.000 0.842 100 D CB 0.035 40.845 40.800 0.016 0.000 0.948 100 D HN 0.198 nan 8.370 nan 0.000 0.472 101 D N -0.464 119.977 120.400 0.068 0.000 2.347 101 D HA -0.051 4.597 4.640 0.015 0.000 0.215 101 D C 0.077 176.396 176.300 0.032 0.000 0.976 101 D CA 0.146 54.178 54.000 0.053 0.000 0.884 101 D CB 0.367 41.235 40.800 0.114 0.000 0.915 101 D HN 0.155 nan 8.370 nan 0.000 0.526 102 L N 1.339 122.598 121.223 0.061 0.000 2.416 102 L HA 0.029 4.378 4.340 0.015 0.000 0.272 102 L C 1.052 177.938 176.870 0.026 0.000 1.161 102 L CA 0.106 54.970 54.840 0.040 0.000 0.845 102 L CB 1.041 43.136 42.059 0.060 0.000 1.119 102 L HN -0.179 nan 8.230 nan 0.000 0.464 103 V N 1.514 121.443 119.914 0.026 0.000 6.113 103 V HA 0.479 4.608 4.120 0.015 0.000 0.273 103 V C 1.163 177.293 176.094 0.060 0.000 1.580 103 V CA 0.216 62.541 62.300 0.042 0.000 0.634 103 V CB 0.116 31.972 31.823 0.055 0.000 1.447 103 V HN 0.797 nan 8.190 nan 0.000 0.389 104 N N -0.950 117.804 118.700 0.089 0.000 2.409 104 N HA 0.007 4.755 4.740 0.015 0.000 0.174 104 N C 0.034 175.660 175.510 0.193 0.000 1.037 104 N CA 0.810 53.930 53.050 0.116 0.000 0.898 104 N CB 0.139 38.692 38.487 0.109 0.000 1.010 104 N HN 0.783 nan 8.380 nan 0.000 0.445 105 Y N 1.511 121.830 120.300 0.030 0.000 2.445 105 Y HA 0.405 4.964 4.550 0.015 0.000 0.332 105 Y C -1.369 174.547 175.900 0.026 0.000 1.037 105 Y CA -1.481 56.639 58.100 0.033 0.000 1.296 105 Y CB 0.379 38.865 38.460 0.043 0.000 1.099 105 Y HN 0.007 nan 8.280 nan 0.000 0.496 106 N N 7.966 126.505 118.700 -0.269 0.000 2.723 106 N HA 0.150 4.898 4.740 0.015 0.000 0.290 106 N C -2.508 172.823 175.510 -0.298 0.000 1.882 106 N CA -1.269 51.635 53.050 -0.244 0.000 0.851 106 N CB 1.165 39.596 38.487 -0.094 0.000 1.234 106 N HN 0.418 nan 8.380 nan 0.000 0.491 107 P HA -0.149 nan 4.420 nan 0.000 0.216 107 P C 1.311 178.456 177.300 -0.259 0.000 1.157 107 P CA 1.137 64.010 63.100 -0.378 0.000 0.880 107 P CB 0.550 31.990 31.700 -0.433 0.000 0.791 108 I N -0.557 119.876 120.570 -0.228 0.000 2.556 108 I HA -0.067 4.112 4.170 0.015 0.000 0.251 108 I C 2.551 178.718 176.117 0.083 0.000 1.105 108 I CA 1.925 63.162 61.300 -0.105 0.000 1.436 108 I CB -2.342 35.571 38.000 -0.145 0.000 1.139 108 I HN 0.078 nan 8.210 nan 0.000 0.438 109 T N 0.590 115.158 114.554 0.023 0.000 2.759 109 T HA -0.215 4.143 4.350 0.015 0.000 0.269 109 T C 1.498 176.327 174.700 0.216 0.000 1.042 109 T CA 1.491 63.661 62.100 0.118 0.000 1.140 109 T CB -0.750 68.048 68.868 -0.117 0.000 0.864 109 T HN 0.605 nan 8.240 nan 0.000 0.455 110 E N 1.370 121.612 120.200 0.071 0.000 2.409 110 E HA -0.095 4.263 4.350 0.015 0.000 0.198 110 E C 1.709 178.302 176.600 -0.012 0.000 1.024 110 E CA 0.522 56.953 56.400 0.052 0.000 0.861 110 E CB -0.181 29.513 29.700 -0.009 0.000 0.788 110 E HN 0.425 nan 8.360 nan 0.000 0.521 111 K N 0.329 120.687 120.400 -0.069 0.000 2.404 111 K HA 0.063 4.392 4.320 0.015 0.000 0.194 111 K C 0.426 176.697 176.600 -0.548 0.000 1.023 111 K CA 0.263 56.373 56.287 -0.295 0.000 1.094 111 K CB 0.360 32.631 32.500 -0.382 0.000 0.841 111 K HN 0.404 nan 8.250 nan 0.000 0.523 112 H N -0.236 118.849 119.070 0.025 0.000 2.750 112 H HA 0.132 4.696 4.556 0.014 0.000 0.252 112 H C 1.462 176.712 175.328 -0.130 0.000 1.176 112 H CA -0.136 55.909 56.048 -0.004 0.000 0.987 112 H CB 0.480 30.275 29.762 0.055 0.000 1.810 112 H HN -0.178 nan 8.280 nan 0.000 0.630 113 V N 0.750 120.606 119.914 -0.096 0.000 2.392 113 V HA -0.219 3.909 4.120 0.015 0.000 0.249 113 V C 1.611 177.496 176.094 -0.348 0.000 1.059 113 V CA 1.936 64.021 62.300 -0.359 0.000 1.051 113 V CB -0.052 31.690 31.823 -0.136 0.000 0.658 113 V HN 0.396 nan 8.190 nan 0.000 0.455 114 D N -1.142 119.149 120.400 -0.182 0.000 2.340 114 D HA 0.016 4.665 4.640 0.015 0.000 0.220 114 D C 1.690 177.924 176.300 -0.110 0.000 1.039 114 D CA 0.726 54.644 54.000 -0.137 0.000 0.866 114 D CB 0.755 41.502 40.800 -0.089 0.000 0.913 114 D HN 0.394 nan 8.370 nan 0.000 0.523 115 T N -0.992 113.497 114.554 -0.108 0.000 2.966 115 T HA 0.363 4.722 4.350 0.015 0.000 0.254 115 T C 0.656 175.324 174.700 -0.054 0.000 0.961 115 T CA 0.507 62.580 62.100 -0.045 0.000 0.915 115 T CB 1.354 70.243 68.868 0.035 0.000 1.186 115 T HN 0.341 nan 8.240 nan 0.000 0.505 116 G N 1.661 110.382 108.800 -0.131 0.000 2.829 116 G HA2 -0.112 3.857 3.960 0.015 0.000 0.628 116 G HA3 -0.112 3.857 3.960 0.015 0.000 0.628 116 G C -0.838 174.123 174.900 0.101 0.000 1.412 116 G CA -0.506 44.568 45.100 -0.044 0.000 0.864 116 G HN 0.362 nan 8.290 nan 0.000 0.544 117 M N 0.374 120.077 119.600 0.172 0.000 2.531 117 M HA 0.500 4.989 4.480 0.015 0.000 0.286 117 M C 0.676 177.001 176.300 0.042 0.000 1.232 117 M CA -0.378 54.957 55.300 0.059 0.000 0.877 117 M CB 2.687 35.310 32.600 0.039 0.000 1.726 117 M HN 1.142 nan 8.290 nan 0.000 0.463 118 T N -1.197 113.360 114.554 0.004 0.000 2.828 118 T HA 0.391 4.749 4.350 0.015 0.000 0.290 118 T C 1.049 175.752 174.700 0.004 0.000 1.019 118 T CA -0.729 61.380 62.100 0.015 0.000 1.031 118 T CB 0.742 69.622 68.868 0.020 0.000 1.001 118 T HN 0.651 nan 8.240 nan 0.000 0.531 119 L N 0.408 121.639 121.223 0.013 0.000 2.083 119 L HA -0.063 4.285 4.340 0.015 0.000 0.209 119 L C 2.958 179.823 176.870 -0.009 0.000 1.083 119 L CA 1.649 56.487 54.840 -0.003 0.000 0.752 119 L CB -0.499 41.569 42.059 0.015 0.000 0.899 119 L HN 0.851 nan 8.230 nan 0.000 0.433 120 K N 0.468 120.901 120.400 0.056 0.000 2.026 120 K HA -0.219 4.110 4.320 0.015 0.000 0.208 120 K C 1.896 178.526 176.600 0.050 0.000 1.048 120 K CA 1.612 57.989 56.287 0.150 0.000 0.929 120 K CB 0.023 32.647 32.500 0.206 0.000 0.713 120 K HN 0.278 nan 8.250 nan 0.000 0.439 121 E N 0.408 120.612 120.200 0.007 0.000 2.150 121 E HA -0.149 4.210 4.350 0.015 0.000 0.193 121 E C 2.006 178.528 176.600 -0.130 0.000 0.985 121 E CA 1.013 57.383 56.400 -0.049 0.000 0.814 121 E CB 0.017 29.673 29.700 -0.074 0.000 0.752 121 E HN 0.299 nan 8.360 nan 0.000 0.466 122 L N 0.273 121.415 121.223 -0.136 0.000 2.093 122 L HA -0.128 4.220 4.340 0.015 0.000 0.208 122 L C 2.508 179.219 176.870 -0.265 0.000 1.085 122 L CA 0.861 55.599 54.840 -0.169 0.000 0.755 122 L CB -0.341 41.637 42.059 -0.135 0.000 0.904 122 L HN 0.154 nan 8.230 nan 0.000 0.435 123 A N -0.500 122.089 122.820 -0.384 0.000 1.902 123 A HA -0.271 4.058 4.320 0.015 0.000 0.217 123 A C 2.118 179.135 177.584 -0.944 0.000 1.181 123 A CA 1.911 53.542 52.037 -0.677 0.000 0.623 123 A CB -0.604 17.829 19.000 -0.944 0.000 0.818 123 A HN 0.458 nan 8.150 nan 0.000 0.443 124 D N 0.146 119.997 120.400 -0.916 0.000 2.092 124 D HA -0.132 4.517 4.640 0.015 0.000 0.193 124 D C 2.147 178.288 176.300 -0.266 0.000 0.994 124 D CA 1.592 55.167 54.000 -0.707 0.000 0.828 124 D CB -0.102 40.587 40.800 -0.185 0.000 0.963 124 D HN 0.324 nan 8.370 nan 0.000 0.450 125 A N 0.310 123.046 122.820 -0.140 0.000 1.933 125 A HA -0.144 4.184 4.320 0.015 0.000 0.218 125 A C 2.408 179.993 177.584 0.001 0.000 1.175 125 A CA 2.135 54.184 52.037 0.021 0.000 0.628 125 A CB -0.759 18.210 19.000 -0.052 0.000 0.814 125 A HN 0.317 nan 8.150 nan 0.000 0.444 126 S N -0.613 115.014 115.700 -0.121 0.000 2.355 126 S HA -0.066 4.413 4.470 0.015 0.000 0.222 126 S C 1.921 176.471 174.600 -0.082 0.000 1.031 126 S CA 1.467 59.610 58.200 -0.095 0.000 0.993 126 S CB -0.402 62.708 63.200 -0.149 0.000 0.859 126 S HN 0.489 nan 8.310 nan 0.000 0.453 127 L N 0.391 121.514 121.223 -0.167 0.000 2.095 127 L HA 0.096 4.444 4.340 0.015 0.000 0.204 127 L C 2.793 179.618 176.870 -0.076 0.000 1.080 127 L CA 0.937 55.708 54.840 -0.116 0.000 0.759 127 L CB -0.343 41.630 42.059 -0.143 0.000 0.914 127 L HN 0.226 nan 8.230 nan 0.000 0.439 128 R N -1.459 118.976 120.500 -0.108 0.000 2.210 128 R HA 0.008 4.357 4.340 0.015 0.000 0.203 128 R C 1.159 177.219 176.300 -0.400 0.000 1.010 128 R CA 0.782 56.754 56.100 -0.214 0.000 1.008 128 R CB 0.175 30.342 30.300 -0.221 0.000 0.923 128 R HN 0.322 nan 8.270 nan 0.000 0.469 129 Y N -0.799 119.509 120.300 0.014 0.000 2.500 129 Y HA 0.206 4.765 4.550 0.014 0.000 0.246 129 Y C 0.728 176.713 175.900 0.141 0.000 1.146 129 Y CA -0.305 57.831 58.100 0.060 0.000 1.230 129 Y CB 1.098 39.561 38.460 0.006 0.000 1.214 129 Y HN -0.141 nan 8.280 nan 0.000 0.526 130 S N 1.556 117.370 115.700 0.190 0.000 3.641 130 S HA -0.220 4.259 4.470 0.015 0.000 0.346 130 S C -0.189 174.579 174.600 0.281 0.000 1.074 130 S CA 0.520 58.839 58.200 0.197 0.000 1.026 130 S CB -1.304 62.013 63.200 0.196 0.000 0.908 130 S HN 0.563 nan 8.310 nan 0.000 0.479 131 D N 0.894 121.384 120.400 0.149 0.000 2.412 131 D HA 0.088 4.737 4.640 0.015 0.000 0.257 131 D C 1.302 177.638 176.300 0.060 0.000 1.217 131 D CA -0.039 53.983 54.000 0.037 0.000 0.897 131 D CB 0.354 41.126 40.800 -0.047 0.000 1.132 131 D HN 0.383 nan 8.370 nan 0.000 0.493 132 N N 2.109 120.881 118.700 0.120 0.000 2.142 132 N HA -0.118 4.630 4.740 0.015 0.000 0.186 132 N C 1.542 177.075 175.510 0.038 0.000 1.023 132 N CA 1.082 54.196 53.050 0.107 0.000 0.852 132 N CB -0.104 38.479 38.487 0.160 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 T N 0.633 115.176 114.554 -0.018 0.000 2.821 133 T HA -0.006 4.353 4.350 0.015 0.000 0.267 133 T C 1.918 176.539 174.700 -0.130 0.000 1.046 133 T CA 1.176 63.227 62.100 -0.081 0.000 1.139 133 T CB -0.293 68.487 68.868 -0.146 0.000 0.871 133 T HN 0.312 nan 8.240 nan 0.000 0.454 134 A N 1.510 124.249 122.820 -0.135 0.000 1.902 134 A HA -0.186 4.142 4.320 0.015 0.000 0.217 134 A C 2.273 179.800 177.584 -0.095 0.000 1.181 134 A CA 2.057 54.005 52.037 -0.148 0.000 0.623 134 A CB -0.760 18.160 19.000 -0.134 0.000 0.818 134 A HN 0.467 nan 8.150 nan 0.000 0.443 135 Q N 0.511 120.282 119.800 -0.050 0.000 2.084 135 Q HA -0.185 4.164 4.340 0.015 0.000 0.202 135 Q C 1.678 177.688 176.000 0.017 0.000 0.978 135 Q CA 2.299 58.085 55.803 -0.029 0.000 0.844 135 Q CB -0.455 28.282 28.738 -0.002 0.000 0.898 135 Q HN 0.613 nan 8.270 nan 0.000 0.426 136 N N -0.190 118.555 118.700 0.075 0.000 2.120 136 N HA -0.092 4.657 4.740 0.015 0.000 0.188 136 N C 1.646 177.248 175.510 0.153 0.000 1.024 136 N CA 1.344 54.526 53.050 0.220 0.000 0.852 136 N CB -0.259 38.343 38.487 0.191 0.000 1.003 136 N HN 0.310 nan 8.380 nan 0.000 0.424 137 L N 0.298 121.528 121.223 0.012 0.000 2.093 137 L HA -0.045 4.304 4.340 0.015 0.000 0.208 137 L C 2.043 178.915 176.870 0.003 0.000 1.085 137 L CA 0.791 55.619 54.840 -0.019 0.000 0.755 137 L CB -0.276 41.710 42.059 -0.123 0.000 0.904 137 L HN 0.114 nan 8.230 nan 0.000 0.435 138 I N -0.626 119.930 120.570 -0.022 0.000 2.353 138 I HA -0.285 3.894 4.170 0.015 0.000 0.248 138 I C 2.454 178.563 176.117 -0.013 0.000 1.119 138 I CA 0.984 62.264 61.300 -0.034 0.000 1.417 138 I CB -0.068 37.886 38.000 -0.077 0.000 1.078 138 I HN 0.221 nan 8.210 nan 0.000 0.421 139 L N 0.677 121.905 121.223 0.009 0.000 2.012 139 L HA -0.258 4.091 4.340 0.015 0.000 0.210 139 L C 2.589 179.501 176.870 0.071 0.000 1.073 139 L CA 1.701 56.531 54.840 -0.015 0.000 0.748 139 L CB -0.333 41.665 42.059 -0.101 0.000 0.891 139 L HN 0.211 nan 8.230 nan 0.000 0.431 140 K N -0.903 119.608 120.400 0.184 0.000 2.097 140 K HA -0.204 4.125 4.320 0.015 0.000 0.206 140 K C 2.077 178.726 176.600 0.082 0.000 1.049 140 K CA 0.966 57.357 56.287 0.173 0.000 0.933 140 K CB -0.068 32.519 32.500 0.145 0.000 0.717 140 K HN 0.313 nan 8.250 nan 0.000 0.442 141 Q N 0.601 120.430 119.800 0.049 0.000 2.170 141 Q HA -0.131 4.218 4.340 0.015 0.000 0.203 141 Q C 1.999 178.011 176.000 0.019 0.000 0.976 141 Q CA 1.248 57.067 55.803 0.027 0.000 0.858 141 Q CB -0.082 28.662 28.738 0.011 0.000 0.907 141 Q HN 0.563 nan 8.270 nan 0.000 0.433 142 I N -4.814 115.761 120.570 0.010 0.000 3.875 142 I HA 0.378 4.557 4.170 0.015 0.000 0.329 142 I C 0.935 177.057 176.117 0.008 0.000 1.295 142 I CA 0.710 62.010 61.300 0.000 0.000 1.129 142 I CB 0.287 38.272 38.000 -0.024 0.000 1.008 142 I HN 0.128 nan 8.210 nan 0.000 0.413 143 G N 0.633 109.449 108.800 0.027 0.000 2.192 143 G HA2 0.100 4.069 3.960 0.015 0.000 0.193 143 G HA3 0.100 4.069 3.960 0.015 0.000 0.193 143 G C 0.621 175.549 174.900 0.046 0.000 0.999 143 G CA -0.319 44.802 45.100 0.036 0.000 0.659 143 G HN 1.484 nan 8.290 nan 0.000 0.503 144 G N -0.560 108.259 108.800 0.033 0.000 2.710 144 G HA2 0.270 4.239 3.960 0.015 0.000 0.668 144 G HA3 0.270 4.239 3.960 0.015 0.000 0.668 144 G C -0.868 173.953 174.900 -0.131 0.000 1.320 144 G CA 0.229 45.325 45.100 -0.007 0.000 0.860 144 G HN 0.664 nan 8.290 nan 0.000 0.538 145 P HA -0.068 nan 4.420 nan 0.000 0.216 145 P C 1.363 178.620 177.300 -0.071 0.000 1.150 145 P CA 1.898 64.886 63.100 -0.186 0.000 0.837 145 P CB 0.097 31.673 31.700 -0.207 0.000 0.786 146 E N -0.320 119.861 120.200 -0.032 0.000 2.077 146 E HA -0.101 4.258 4.350 0.015 0.000 0.193 146 E C 2.253 178.850 176.600 -0.005 0.000 0.989 146 E CA 1.438 57.835 56.400 -0.005 0.000 0.800 146 E CB -0.469 29.238 29.700 0.013 0.000 0.746 146 E HN 0.132 nan 8.360 nan 0.000 0.452 147 S N 0.197 115.892 115.700 -0.008 0.000 2.383 147 S HA -0.112 4.366 4.470 0.015 0.000 0.227 147 S C 1.746 176.340 174.600 -0.011 0.000 1.026 147 S CA 0.622 58.820 58.200 -0.003 0.000 0.981 147 S CB -0.203 62.997 63.200 0.001 0.000 0.818 147 S HN 0.190 nan 8.310 nan 0.000 0.472 148 L N 2.413 123.615 121.223 -0.035 0.000 2.017 148 L HA -0.028 4.321 4.340 0.015 0.000 0.208 148 L C 2.168 179.027 176.870 -0.018 0.000 1.073 148 L CA 1.889 56.703 54.840 -0.043 0.000 0.745 148 L CB -0.596 41.408 42.059 -0.091 0.000 0.894 148 L HN 0.109 nan 8.230 nan 0.000 0.432 149 K N -0.367 120.024 120.400 -0.014 0.000 2.057 149 K HA -0.228 4.100 4.320 0.015 0.000 0.207 149 K C 2.231 178.837 176.600 0.010 0.000 1.049 149 K CA 1.615 57.904 56.287 0.004 0.000 0.931 149 K CB -0.078 32.429 32.500 0.011 0.000 0.714 149 K HN 0.359 nan 8.250 nan 0.000 0.440 150 K N 0.302 120.708 120.400 0.009 0.000 2.057 150 K HA -0.131 4.198 4.320 0.015 0.000 0.207 150 K C 1.972 178.583 176.600 0.020 0.000 1.049 150 K CA 1.355 57.650 56.287 0.012 0.000 0.931 150 K CB 0.047 32.554 32.500 0.012 0.000 0.714 150 K HN 0.148 nan 8.250 nan 0.000 0.440 151 E N 0.843 121.061 120.200 0.029 0.000 2.150 151 E HA -0.142 4.216 4.350 0.015 0.000 0.193 151 E C 2.053 178.695 176.600 0.069 0.000 0.985 151 E CA 0.840 57.273 56.400 0.054 0.000 0.814 151 E CB -0.124 29.618 29.700 0.070 0.000 0.752 151 E HN 0.328 nan 8.360 nan 0.000 0.466 152 L N 0.447 121.705 121.223 0.059 0.000 2.109 152 L HA -0.092 4.256 4.340 0.015 0.000 0.207 152 L C 2.455 179.329 176.870 0.007 0.000 1.086 152 L CA 0.696 55.567 54.840 0.051 0.000 0.760 152 L CB -0.243 41.839 42.059 0.039 0.000 0.910 152 L HN -0.007 nan 8.230 nan 0.000 0.437 153 R N 0.574 121.077 120.500 0.006 0.000 2.120 153 R HA -0.128 4.221 4.340 0.015 0.000 0.234 153 R C 2.125 178.416 176.300 -0.014 0.000 1.123 153 R CA 1.074 57.170 56.100 -0.006 0.000 0.975 153 R CB -0.386 29.913 30.300 -0.001 0.000 0.866 153 R HN 0.366 nan 8.270 nan 0.000 0.446 154 K N 0.713 121.109 120.400 -0.006 0.000 2.097 154 K HA -0.070 4.259 4.320 0.015 0.000 0.206 154 K C 1.887 178.466 176.600 -0.036 0.000 1.049 154 K CA 1.274 57.554 56.287 -0.012 0.000 0.933 154 K CB -0.135 32.368 32.500 0.005 0.000 0.717 154 K HN 0.279 nan 8.250 nan 0.000 0.442 155 I N -3.570 116.965 120.570 -0.059 0.000 3.735 155 I HA 0.261 4.439 4.170 0.015 0.000 0.310 155 I C 0.834 176.882 176.117 -0.115 0.000 1.270 155 I CA 0.441 61.667 61.300 -0.123 0.000 1.207 155 I CB 0.346 38.194 38.000 -0.253 0.000 1.013 155 I HN 0.178 nan 8.210 nan 0.000 0.452 156 G N 1.083 109.838 108.800 -0.075 0.000 2.179 156 G HA2 -0.261 3.708 3.960 0.015 0.000 0.220 156 G HA3 -0.261 3.708 3.960 0.015 0.000 0.220 156 G C -0.127 174.734 174.900 -0.065 0.000 0.990 156 G CA 0.137 45.197 45.100 -0.068 0.000 0.646 156 G HN 0.519 nan 8.290 nan 0.000 0.517 157 D N 0.731 121.095 120.400 -0.060 0.000 2.365 157 D HA 0.507 5.155 4.640 0.015 0.000 0.237 157 D C 0.971 177.255 176.300 -0.027 0.000 1.190 157 D CA -0.271 53.702 54.000 -0.046 0.000 0.867 157 D CB 0.944 41.723 40.800 -0.036 0.000 1.050 157 D HN 0.177 nan 8.370 nan 0.000 0.491 158 E N 2.071 122.254 120.200 -0.029 0.000 2.481 158 E HA 0.096 4.454 4.350 0.015 0.000 0.198 158 E C 1.278 177.872 176.600 -0.009 0.000 1.027 158 E CA 0.085 56.474 56.400 -0.018 0.000 0.900 158 E CB 0.744 30.429 29.700 -0.024 0.000 0.993 158 E HN 0.318 nan 8.360 nan 0.000 0.482 159 V N -0.633 119.278 119.914 -0.006 0.000 2.690 159 V HA 0.041 4.170 4.120 0.015 0.000 0.240 159 V C 0.777 176.899 176.094 0.046 0.000 1.078 159 V CA 0.645 62.951 62.300 0.009 0.000 1.102 159 V CB 0.072 31.893 31.823 -0.003 0.000 0.800 159 V HN 0.056 nan 8.190 nan 0.000 0.479 160 T N 2.988 117.578 114.554 0.060 0.000 2.871 160 T HA -0.017 4.342 4.350 0.015 0.000 0.296 160 T C 0.332 175.115 174.700 0.138 0.000 0.998 160 T CA 0.627 62.803 62.100 0.127 0.000 1.162 160 T CB -0.387 68.514 68.868 0.056 0.000 0.947 160 T HN 0.449 nan 8.240 nan 0.000 0.536 161 N N 4.523 123.363 118.700 0.233 0.000 2.918 161 N HA 0.193 4.942 4.740 0.015 0.000 0.270 161 N C -2.771 172.881 175.510 0.237 0.000 1.536 161 N CA -1.881 51.267 53.050 0.164 0.000 0.877 161 N CB 0.989 39.523 38.487 0.077 0.000 1.190 161 N HN 0.306 nan 8.380 nan 0.000 0.492 162 P HA 0.182 nan 4.420 nan 0.000 0.281 162 P C -0.425 176.934 177.300 0.098 0.000 1.252 162 P CA 0.258 63.516 63.100 0.263 0.000 0.778 162 P CB 1.670 33.431 31.700 0.103 0.000 0.895 163 E N 1.706 121.951 120.200 0.075 0.000 2.505 163 E HA 0.129 4.487 4.350 0.015 0.000 0.212 163 E C 0.421 177.028 176.600 0.013 0.000 0.825 163 E CA -0.050 56.366 56.400 0.026 0.000 1.333 163 E CB 0.682 30.397 29.700 0.025 0.000 1.319 163 E HN 0.433 nan 8.360 nan 0.000 0.658 164 R N -0.192 120.317 120.500 0.014 0.000 2.930 164 R HA 0.516 4.865 4.340 0.015 0.000 0.257 164 R C -0.767 175.509 176.300 -0.039 0.000 1.107 164 R CA -0.740 55.388 56.100 0.047 0.000 0.999 164 R CB 1.258 31.617 30.300 0.098 0.000 1.209 164 R HN -0.172 nan 8.270 nan 0.000 0.486 165 F N 0.510 120.491 119.950 0.051 0.000 2.364 165 F HA 0.228 4.763 4.527 0.013 0.000 0.316 165 F C 1.056 176.888 175.800 0.052 0.000 1.133 165 F CA -0.389 57.638 58.000 0.045 0.000 1.051 165 F CB 0.699 39.715 39.000 0.028 0.000 1.342 165 F HN 0.116 nan 8.300 nan 0.000 0.507 166 E N 1.996 122.358 120.200 0.269 0.000 2.331 166 E HA 0.156 4.515 4.350 0.015 0.000 0.272 166 E C -1.893 174.798 176.600 0.152 0.000 1.036 166 E CA -1.488 55.014 56.400 0.170 0.000 0.864 166 E CB 1.014 30.800 29.700 0.142 0.000 1.035 166 E HN 0.208 nan 8.360 nan 0.000 0.408 167 P HA 0.047 nan 4.420 nan 0.000 0.267 167 P C 0.556 177.909 177.300 0.089 0.000 1.289 167 P CA 0.208 63.369 63.100 0.101 0.000 0.866 167 P CB 0.498 32.250 31.700 0.087 0.000 1.309 168 E N 1.400 121.657 120.200 0.095 0.000 2.204 168 E HA -0.157 4.202 4.350 0.015 0.000 0.195 168 E C 1.860 178.497 176.600 0.062 0.000 0.990 168 E CA 1.022 57.468 56.400 0.075 0.000 0.821 168 E CB -1.291 28.456 29.700 0.079 0.000 0.750 168 E HN 0.307 nan 8.360 nan 0.000 0.477 169 L N 0.372 121.640 121.223 0.076 0.000 2.261 169 L HA -0.067 4.282 4.340 0.015 0.000 0.216 169 L C 1.532 178.401 176.870 -0.001 0.000 1.114 169 L CA 1.658 56.524 54.840 0.043 0.000 0.777 169 L CB -0.875 41.250 42.059 0.110 0.000 0.910 169 L HN -0.143 nan 8.230 nan 0.000 0.440 170 N N 0.610 119.330 118.700 0.034 0.000 2.494 170 N HA -0.061 4.687 4.740 0.015 0.000 0.182 170 N C -0.041 175.487 175.510 0.030 0.000 1.076 170 N CA 0.636 53.704 53.050 0.029 0.000 0.908 170 N CB -0.143 38.374 38.487 0.050 0.000 0.967 170 N HN 0.665 nan 8.380 nan 0.000 0.449 171 E N 0.782 121.000 120.200 0.031 0.000 1.986 171 E HA 0.310 4.669 4.350 0.015 0.000 0.264 171 E C -0.902 175.716 176.600 0.031 0.000 1.023 171 E CA -0.209 56.223 56.400 0.053 0.000 0.834 171 E CB 1.227 30.958 29.700 0.052 0.000 1.111 171 E HN -0.164 nan 8.360 nan 0.000 0.417 172 V N 3.475 123.409 119.914 0.033 0.000 2.588 172 V HA 0.283 4.412 4.120 0.015 0.000 0.304 172 V C -0.164 175.900 176.094 -0.051 0.000 1.042 172 V CA -1.188 61.090 62.300 -0.037 0.000 0.877 172 V CB 1.792 33.546 31.823 -0.115 0.000 0.996 172 V HN 0.579 nan 8.190 nan 0.000 0.425 173 N N 4.113 122.761 118.700 -0.086 0.000 2.509 173 N HA 0.447 5.195 4.740 0.015 0.000 0.287 173 N C -2.709 172.610 175.510 -0.318 0.000 1.121 173 N CA -1.550 51.384 53.050 -0.194 0.000 0.977 173 N CB 1.350 39.806 38.487 -0.051 0.000 1.167 173 N HN 0.336 nan 8.380 nan 0.000 0.476 174 P HA 0.030 nan 4.420 nan 0.000 0.264 174 P C 0.927 178.092 177.300 -0.224 0.000 1.183 174 P CA 0.819 63.693 63.100 -0.377 0.000 0.763 174 P CB 0.321 31.791 31.700 -0.384 0.000 0.807 175 G N 1.707 110.389 108.800 -0.196 0.000 2.284 175 G HA2 -0.215 3.753 3.960 0.015 0.000 0.230 175 G HA3 -0.215 3.753 3.960 0.015 0.000 0.230 175 G C 0.059 174.887 174.900 -0.119 0.000 1.021 175 G CA -0.306 44.711 45.100 -0.139 0.000 0.619 175 G HN 0.566 nan 8.290 nan 0.000 0.510 176 E N 0.678 120.802 120.200 -0.128 0.000 2.373 176 E HA 0.445 4.803 4.350 0.015 0.000 0.263 176 E C 1.405 177.938 176.600 -0.111 0.000 1.073 176 E CA 0.427 56.765 56.400 -0.103 0.000 0.894 176 E CB 0.869 30.511 29.700 -0.097 0.000 1.008 176 E HN 0.417 nan 8.360 nan 0.000 0.420 177 T N -1.274 113.228 114.554 -0.087 0.000 3.023 177 T HA -0.047 4.311 4.350 0.015 0.000 0.253 177 T C 0.599 175.248 174.700 -0.086 0.000 1.038 177 T CA -0.463 61.588 62.100 -0.082 0.000 0.962 177 T CB 0.096 68.932 68.868 -0.053 0.000 1.018 177 T HN 0.506 nan 8.240 nan 0.000 0.521 178 Q N 1.893 121.642 119.800 -0.085 0.000 2.300 178 Q HA 0.115 4.464 4.340 0.015 0.000 0.280 178 Q C -0.724 175.166 176.000 -0.183 0.000 1.033 178 Q CA 0.124 55.876 55.803 -0.085 0.000 0.903 178 Q CB -0.063 28.640 28.738 -0.057 0.000 1.195 178 Q HN 0.283 nan 8.270 nan 0.000 0.386 179 D N 1.036 121.308 120.400 -0.212 0.000 2.772 179 D HA -0.155 4.493 4.640 0.015 0.000 0.233 179 D C -0.462 175.114 176.300 -1.207 0.000 1.143 179 D CA 1.665 55.264 54.000 -0.667 0.000 0.700 179 D CB -1.545 38.947 40.800 -0.514 0.000 1.076 179 D HN 0.866 nan 8.370 nan 0.000 0.430 180 T N -4.252 109.992 114.554 -0.517 0.000 2.926 180 T HA 0.761 5.120 4.350 0.015 0.000 0.289 180 T C -0.053 174.712 174.700 0.109 0.000 1.054 180 T CA -0.352 61.585 62.100 -0.271 0.000 1.015 180 T CB 3.386 72.171 68.868 -0.138 0.000 1.167 180 T HN 0.059 nan 8.240 nan 0.000 0.526 181 S N -0.714 115.094 115.700 0.180 0.000 2.755 181 S HA 0.801 5.279 4.470 0.015 0.000 0.286 181 S C -1.150 173.544 174.600 0.157 0.000 1.207 181 S CA -0.192 58.128 58.200 0.199 0.000 0.892 181 S CB 1.087 64.452 63.200 0.276 0.000 1.240 181 S HN 1.465 nan 8.310 nan 0.000 0.525 182 T N -0.970 113.650 114.554 0.111 0.000 2.907 182 T HA 0.786 5.145 4.350 0.015 0.000 0.290 182 T C 1.159 175.891 174.700 0.054 0.000 1.066 182 T CA -0.065 62.099 62.100 0.108 0.000 1.012 182 T CB 1.096 69.990 68.868 0.045 0.000 1.184 182 T HN 0.965 nan 8.240 nan 0.000 0.522 183 A N 0.658 123.504 122.820 0.043 0.000 1.902 183 A HA -0.038 4.291 4.320 0.015 0.000 0.217 183 A C 2.406 179.988 177.584 -0.004 0.000 1.181 183 A CA 1.647 53.696 52.037 0.021 0.000 0.623 183 A CB -0.853 18.168 19.000 0.034 0.000 0.818 183 A HN 0.901 nan 8.150 nan 0.000 0.443 184 R N -0.529 119.890 120.500 -0.136 0.000 2.073 184 R HA -0.092 4.257 4.340 0.015 0.000 0.234 184 R C 2.356 178.435 176.300 -0.368 0.000 1.134 184 R CA 1.399 57.174 56.100 -0.543 0.000 0.952 184 R CB -0.379 29.568 30.300 -0.589 0.000 0.850 184 R HN 0.455 nan 8.270 nan 0.000 0.433 185 A N 1.003 123.713 122.820 -0.183 0.000 1.898 185 A HA -0.106 4.223 4.320 0.015 0.000 0.216 185 A C 2.212 179.755 177.584 -0.068 0.000 1.181 185 A CA 1.024 52.992 52.037 -0.115 0.000 0.620 185 A CB -0.488 18.480 19.000 -0.053 0.000 0.819 185 A HN 0.316 nan 8.150 nan 0.000 0.442 186 L N -0.853 120.353 121.223 -0.029 0.000 2.056 186 L HA -0.180 4.169 4.340 0.015 0.000 0.207 186 L C 3.109 179.982 176.870 0.005 0.000 1.078 186 L CA 1.041 55.880 54.840 -0.002 0.000 0.749 186 L CB -0.537 41.533 42.059 0.018 0.000 0.901 186 L HN 0.449 nan 8.230 nan 0.000 0.433 187 A N -0.436 122.393 122.820 0.015 0.000 1.902 187 A HA -0.184 4.145 4.320 0.015 0.000 0.217 187 A C 2.342 179.947 177.584 0.036 0.000 1.181 187 A CA 2.270 54.352 52.037 0.073 0.000 0.623 187 A CB -0.847 18.308 19.000 0.259 0.000 0.818 187 A HN 0.383 nan 8.150 nan 0.000 0.443 188 T N -0.201 114.325 114.554 -0.047 0.000 2.821 188 T HA -0.075 4.283 4.350 0.015 0.000 0.267 188 T C 2.216 176.875 174.700 -0.068 0.000 1.046 188 T CA 1.616 63.674 62.100 -0.070 0.000 1.139 188 T CB -0.234 68.544 68.868 -0.149 0.000 0.871 188 T HN 0.442 nan 8.240 nan 0.000 0.454 189 S N 1.170 116.837 115.700 -0.055 0.000 2.387 189 S HA 0.030 4.509 4.470 0.015 0.000 0.226 189 S C 1.902 176.531 174.600 0.049 0.000 1.026 189 S CA 0.420 58.590 58.200 -0.051 0.000 0.972 189 S CB -0.366 62.842 63.200 0.014 0.000 0.814 189 S HN 0.270 nan 8.310 nan 0.000 0.477 190 L N 2.151 123.424 121.223 0.082 0.000 2.017 190 L HA -0.079 4.270 4.340 0.015 0.000 0.208 190 L C 2.400 179.329 176.870 0.098 0.000 1.073 190 L CA 1.903 56.821 54.840 0.130 0.000 0.745 190 L CB -0.892 41.211 42.059 0.074 0.000 0.894 190 L HN 0.309 nan 8.230 nan 0.000 0.432 191 Q N -0.635 119.186 119.800 0.034 0.000 2.096 191 Q HA -0.247 4.102 4.340 0.015 0.000 0.204 191 Q C 2.094 178.084 176.000 -0.016 0.000 0.982 191 Q CA 2.005 57.814 55.803 0.010 0.000 0.850 191 Q CB -0.241 28.499 28.738 0.003 0.000 0.901 191 Q HN 0.655 nan 8.270 nan 0.000 0.422 192 A N 0.078 122.841 122.820 -0.095 0.000 1.883 192 A HA -0.176 4.152 4.320 0.015 0.000 0.217 192 A C 1.687 179.147 177.584 -0.207 0.000 1.186 192 A CA 1.495 53.401 52.037 -0.219 0.000 0.624 192 A CB -0.832 17.919 19.000 -0.415 0.000 0.822 192 A HN 0.486 nan 8.150 nan 0.000 0.444 193 F N -0.511 119.445 119.950 0.010 0.000 2.234 193 F HA 0.152 4.689 4.527 0.017 0.000 0.296 193 F C 2.686 178.508 175.800 0.037 0.000 1.089 193 F CA 0.777 58.789 58.000 0.021 0.000 1.343 193 F CB -0.453 38.559 39.000 0.020 0.000 1.040 193 F HN 0.248 nan 8.300 nan 0.000 0.498 194 A N -0.829 122.127 122.820 0.227 0.000 1.984 194 A HA 0.179 4.507 4.320 0.015 0.000 0.214 194 A C 1.905 179.573 177.584 0.139 0.000 1.173 194 A CA 0.887 53.029 52.037 0.176 0.000 0.673 194 A CB -0.411 18.691 19.000 0.169 0.000 0.830 194 A HN 0.361 nan 8.150 nan 0.000 0.453 195 L N -1.175 120.104 121.223 0.092 0.000 2.717 195 L HA 0.202 4.551 4.340 0.015 0.000 0.239 195 L C 0.559 177.455 176.870 0.044 0.000 1.086 195 L CA -0.094 54.789 54.840 0.073 0.000 0.897 195 L CB 0.001 42.082 42.059 0.038 0.000 1.214 195 L HN 0.190 nan 8.230 nan 0.000 0.508 196 E N 0.834 121.046 120.200 0.021 0.000 2.700 196 E HA 0.092 4.451 4.350 0.015 0.000 0.253 196 E C -0.370 176.234 176.600 0.007 0.000 1.175 196 E CA -0.184 56.215 56.400 -0.003 0.000 1.010 196 E CB 0.448 30.122 29.700 -0.044 0.000 1.284 196 E HN 0.147 nan 8.360 nan 0.000 0.557 197 D N -0.532 119.863 120.400 -0.008 0.000 2.325 197 D HA 0.035 4.684 4.640 0.015 0.000 0.234 197 D C 0.731 177.032 176.300 0.002 0.000 1.122 197 D CA 0.031 54.032 54.000 0.003 0.000 0.850 197 D CB 0.141 40.940 40.800 -0.002 0.000 0.921 197 D HN -0.026 nan 8.370 nan 0.000 0.513 198 K N -0.071 120.319 120.400 -0.015 0.000 2.283 198 K HA 0.191 4.520 4.320 0.015 0.000 0.202 198 K C 0.089 176.747 176.600 0.096 0.000 1.048 198 K CA 0.629 56.909 56.287 -0.012 0.000 0.948 198 K CB 0.145 32.543 32.500 -0.171 0.000 0.742 198 K HN 0.307 nan 8.250 nan 0.000 0.458 199 L N 0.796 122.084 121.223 0.109 0.000 2.388 199 L HA 0.407 4.756 4.340 0.015 0.000 0.264 199 L C -2.482 174.428 176.870 0.068 0.000 0.998 199 L CA -2.577 52.332 54.840 0.115 0.000 0.817 199 L CB 2.357 44.511 42.059 0.159 0.000 1.338 199 L HN -0.155 nan 8.230 nan 0.000 0.414 200 P HA 0.033 nan 4.420 nan 0.000 0.272 200 P C 0.634 177.950 177.300 0.026 0.000 1.223 200 P CA -0.255 62.863 63.100 0.030 0.000 0.784 200 P CB 1.040 32.753 31.700 0.021 0.000 0.923 201 S N 1.989 117.699 115.700 0.017 0.000 2.381 201 S HA -0.308 4.171 4.470 0.015 0.000 0.230 201 S C 1.429 176.025 174.600 -0.007 0.000 1.052 201 S CA 2.097 60.303 58.200 0.010 0.000 1.068 201 S CB -1.166 62.035 63.200 0.002 0.000 0.918 201 S HN 0.444 nan 8.310 nan 0.000 0.448 202 E N 1.584 121.775 120.200 -0.015 0.000 2.085 202 E HA -0.060 4.299 4.350 0.015 0.000 0.194 202 E C 2.230 178.802 176.600 -0.048 0.000 0.994 202 E CA 1.547 57.926 56.400 -0.036 0.000 0.801 202 E CB -0.255 29.427 29.700 -0.030 0.000 0.743 202 E HN 0.688 nan 8.360 nan 0.000 0.453 203 K N 0.061 120.449 120.400 -0.020 0.000 2.167 203 K HA 0.058 4.386 4.320 0.015 0.000 0.203 203 K C 2.232 178.828 176.600 -0.006 0.000 1.052 203 K CA 0.492 56.770 56.287 -0.015 0.000 0.956 203 K CB -0.002 32.512 32.500 0.023 0.000 0.735 203 K HN -0.039 nan 8.250 nan 0.000 0.451 204 R N 0.959 121.472 120.500 0.022 0.000 2.091 204 R HA -0.125 4.224 4.340 0.015 0.000 0.238 204 R C 2.056 178.363 176.300 0.011 0.000 1.136 204 R CA 1.230 57.360 56.100 0.050 0.000 0.959 204 R CB 0.014 30.353 30.300 0.065 0.000 0.856 204 R HN 0.109 nan 8.270 nan 0.000 0.437 205 E N 0.750 120.928 120.200 -0.036 0.000 2.118 205 E HA -0.185 4.174 4.350 0.015 0.000 0.195 205 E C 2.028 178.525 176.600 -0.171 0.000 0.992 205 E CA 0.919 57.268 56.400 -0.086 0.000 0.804 205 E CB -0.189 29.452 29.700 -0.099 0.000 0.741 205 E HN 0.348 nan 8.360 nan 0.000 0.458 206 L N 0.028 121.106 121.223 -0.242 0.000 2.017 206 L HA -0.214 4.134 4.340 0.015 0.000 0.208 206 L C 2.564 179.145 176.870 -0.482 0.000 1.073 206 L CA 0.850 55.373 54.840 -0.528 0.000 0.745 206 L CB -0.380 41.341 42.059 -0.563 0.000 0.894 206 L HN 0.190 nan 8.230 nan 0.000 0.432 207 L N 0.051 121.210 121.223 -0.106 0.000 2.017 207 L HA -0.230 4.119 4.340 0.015 0.000 0.208 207 L C 2.295 179.252 176.870 0.145 0.000 1.073 207 L CA 1.788 56.724 54.840 0.159 0.000 0.745 207 L CB -0.335 41.816 42.059 0.154 0.000 0.894 207 L HN 0.094 nan 8.230 nan 0.000 0.432 208 I N -0.329 120.290 120.570 0.081 0.000 2.286 208 I HA -0.296 3.882 4.170 0.015 0.000 0.248 208 I C 2.184 178.334 176.117 0.055 0.000 1.115 208 I CA 1.700 63.073 61.300 0.121 0.000 1.392 208 I CB -0.414 37.660 38.000 0.123 0.000 1.065 208 I HN 0.425 nan 8.210 nan 0.000 0.418 209 D N 0.161 120.521 120.400 -0.066 0.000 2.117 209 D HA -0.240 4.409 4.640 0.015 0.000 0.197 209 D C 2.067 178.377 176.300 0.016 0.000 0.987 209 D CA 1.419 55.357 54.000 -0.103 0.000 0.829 209 D CB -0.056 40.596 40.800 -0.246 0.000 0.961 209 D HN 0.232 nan 8.370 nan 0.000 0.460 210 W N 0.530 121.834 121.300 0.006 0.000 2.355 210 W HA -0.077 4.592 4.660 0.015 0.000 0.309 210 W C 2.393 178.914 176.519 0.003 0.000 1.206 210 W CA 0.666 58.012 57.345 0.002 0.000 1.284 210 W CB -1.055 28.405 29.460 0.000 0.000 1.145 210 W HN 0.192 nan 8.180 nan 0.000 0.502 211 M N -0.116 119.646 119.600 0.270 0.000 2.213 211 M HA -0.187 4.302 4.480 0.015 0.000 0.263 211 M C 1.987 178.371 176.300 0.139 0.000 1.062 211 M CA 1.499 56.902 55.300 0.172 0.000 1.105 211 M CB -0.613 32.090 32.600 0.171 0.000 1.385 211 M HN -0.124 nan 8.290 nan 0.000 0.417 212 K N 0.167 120.649 120.400 0.137 0.000 2.147 212 K HA -0.091 4.238 4.320 0.015 0.000 0.205 212 K C 1.326 177.970 176.600 0.074 0.000 1.049 212 K CA 0.987 57.339 56.287 0.108 0.000 0.936 212 K CB 0.033 32.560 32.500 0.046 0.000 0.722 212 K HN 0.336 nan 8.250 nan 0.000 0.446 213 R N 1.135 121.679 120.500 0.074 0.000 2.480 213 R HA 0.063 4.411 4.340 0.015 0.000 0.277 213 R C -0.010 176.295 176.300 0.007 0.000 1.008 213 R CA -0.369 55.760 56.100 0.048 0.000 1.090 213 R CB -0.184 30.157 30.300 0.068 0.000 1.234 213 R HN 0.088 nan 8.270 nan 0.000 0.549 214 N N 1.303 120.008 118.700 0.009 0.000 2.407 214 N HA -0.087 4.662 4.740 0.015 0.000 0.250 214 N C 1.069 176.524 175.510 -0.092 0.000 1.236 214 N CA 0.685 53.705 53.050 -0.049 0.000 0.879 214 N CB 1.112 39.593 38.487 -0.010 0.000 1.088 214 N HN 0.107 nan 8.380 nan 0.000 0.450 215 T N -1.917 112.522 114.554 -0.192 0.000 3.040 215 T HA 0.005 4.364 4.350 0.015 0.000 0.250 215 T C 1.256 175.911 174.700 -0.075 0.000 1.058 215 T CA 0.760 62.758 62.100 -0.169 0.000 0.988 215 T CB -0.475 68.185 68.868 -0.347 0.000 0.993 215 T HN 0.561 nan 8.240 nan 0.000 0.519 216 T N -2.098 112.422 114.554 -0.057 0.000 3.069 216 T HA 0.379 4.738 4.350 0.015 0.000 0.252 216 T C 1.592 176.290 174.700 -0.002 0.000 1.053 216 T CA 0.308 62.405 62.100 -0.005 0.000 0.964 216 T CB 0.040 68.915 68.868 0.012 0.000 1.005 216 T HN 0.372 nan 8.240 nan 0.000 0.532 217 G N 0.549 109.344 108.800 -0.008 0.000 3.690 217 G HA2 0.233 4.202 3.960 0.015 0.000 0.283 217 G HA3 0.233 4.202 3.960 0.015 0.000 0.283 217 G C 0.501 175.402 174.900 0.003 0.000 1.057 217 G CA -0.304 44.792 45.100 -0.006 0.000 0.821 217 G HN 0.254 nan 8.290 nan 0.000 0.526 218 D N 1.554 121.960 120.400 0.010 0.000 2.182 218 D HA -0.084 4.565 4.640 0.015 0.000 0.201 218 D C 2.392 178.699 176.300 0.012 0.000 0.986 218 D CA 1.236 55.245 54.000 0.015 0.000 0.847 218 D CB 0.159 40.972 40.800 0.021 0.000 0.942 218 D HN 0.370 nan 8.370 nan 0.000 0.467 219 A N -0.767 122.061 122.820 0.013 0.000 2.307 219 A HA 0.270 4.598 4.320 0.015 0.000 0.218 219 A C 1.307 178.887 177.584 -0.007 0.000 1.228 219 A CA 0.024 52.068 52.037 0.011 0.000 0.857 219 A CB 0.002 19.019 19.000 0.029 0.000 0.897 219 A HN 0.076 nan 8.150 nan 0.000 0.495 220 L N -1.843 119.370 121.223 -0.018 0.000 2.644 220 L HA 0.411 4.760 4.340 0.015 0.000 0.213 220 L C 1.850 178.695 176.870 -0.041 0.000 1.622 220 L CA -0.317 54.498 54.840 -0.042 0.000 2.969 220 L CB -0.514 41.512 42.059 -0.055 0.000 2.760 220 L HN 0.145 nan 8.230 nan 0.000 0.871 221 I N -0.083 120.463 120.570 -0.040 0.000 2.264 221 I HA -0.272 3.907 4.170 0.015 0.000 0.248 221 I C 2.634 178.738 176.117 -0.021 0.000 1.111 221 I CA 1.373 62.652 61.300 -0.035 0.000 1.382 221 I CB -0.228 37.757 38.000 -0.024 0.000 1.060 221 I HN 0.354 nan 8.210 nan 0.000 0.418 222 R N 0.440 120.938 120.500 -0.002 0.000 2.152 222 R HA -0.107 4.242 4.340 0.015 0.000 0.232 222 R C 2.216 178.513 176.300 -0.006 0.000 1.117 222 R CA 1.331 57.440 56.100 0.014 0.000 0.981 222 R CB -0.295 30.021 30.300 0.027 0.000 0.870 222 R HN 0.358 nan 8.270 nan 0.000 0.451 223 A N -0.146 122.664 122.820 -0.017 0.000 2.169 223 A HA 0.076 4.405 4.320 0.015 0.000 0.212 223 A C 1.849 179.405 177.584 -0.046 0.000 1.153 223 A CA 1.074 53.097 52.037 -0.022 0.000 0.756 223 A CB 0.022 19.014 19.000 -0.013 0.000 0.813 223 A HN 0.413 nan 8.150 nan 0.000 0.471 224 G N -0.459 108.302 108.800 -0.064 0.000 3.126 224 G HA2 0.382 4.351 3.960 0.015 0.000 0.224 224 G HA3 0.382 4.351 3.960 0.015 0.000 0.224 224 G C 0.512 175.314 174.900 -0.163 0.000 1.142 224 G CA 0.732 45.775 45.100 -0.095 0.000 0.759 224 G HN 0.733 nan 8.290 nan 0.000 0.550 225 V N -2.129 117.678 119.914 -0.178 0.000 2.834 225 V HA 0.749 4.878 4.120 0.015 0.000 0.313 225 V C -2.573 173.299 176.094 -0.369 0.000 1.060 225 V CA -2.691 59.402 62.300 -0.346 0.000 0.989 225 V CB 1.610 33.298 31.823 -0.225 0.000 1.041 225 V HN -0.089 nan 8.190 nan 0.000 0.459 226 P HA 0.325 nan 4.420 nan 0.000 0.274 226 P C -0.587 176.654 177.300 -0.097 0.000 1.237 226 P CA -0.172 62.684 63.100 -0.407 0.000 0.793 226 P CB 0.419 31.802 31.700 -0.528 0.000 0.977 227 E N 0.477 120.700 120.200 0.038 0.000 2.404 227 E HA 0.342 4.700 4.350 0.015 0.000 0.261 227 E C 1.371 178.126 176.600 0.259 0.000 1.074 227 E CA 1.442 57.916 56.400 0.122 0.000 0.917 227 E CB -0.319 29.427 29.700 0.078 0.000 0.965 227 E HN 0.695 nan 8.360 nan 0.000 0.433 228 G N 1.996 110.934 108.800 0.231 0.000 2.241 228 G HA2 -0.255 3.713 3.960 0.015 0.000 0.244 228 G HA3 -0.255 3.713 3.960 0.015 0.000 0.244 228 G C -0.445 174.614 174.900 0.266 0.000 0.998 228 G CA 0.055 45.285 45.100 0.217 0.000 0.621 228 G HN 0.381 nan 8.290 nan 0.000 0.519 229 W N 1.914 123.248 121.300 0.056 0.000 2.316 229 W HA 0.701 5.370 4.660 0.014 0.000 0.311 229 W C 0.573 177.159 176.519 0.111 0.000 1.217 229 W CA -0.727 56.671 57.345 0.088 0.000 1.199 229 W CB 0.682 30.184 29.460 0.069 0.000 1.202 229 W HN 0.232 nan 8.180 nan 0.000 0.528 230 E N 1.372 121.775 120.200 0.339 0.000 2.266 230 E HA 0.513 4.872 4.350 0.015 0.000 0.277 230 E C -1.120 175.745 176.600 0.442 0.000 1.018 230 E CA -0.400 56.183 56.400 0.306 0.000 0.840 230 E CB 1.078 30.891 29.700 0.188 0.000 1.082 230 E HN 0.190 nan 8.360 nan 0.000 0.395 231 V N 2.188 122.301 119.914 0.332 0.000 2.656 231 V HA 0.713 4.842 4.120 0.015 0.000 0.307 231 V C -0.773 175.498 176.094 0.295 0.000 1.051 231 V CA -0.865 61.615 62.300 0.301 0.000 0.893 231 V CB 1.782 33.711 31.823 0.176 0.000 0.999 231 V HN 0.756 nan 8.190 nan 0.000 0.426 232 A N 3.802 126.808 122.820 0.310 0.000 2.340 232 A HA 0.812 5.141 4.320 0.015 0.000 0.297 232 A C -0.780 176.890 177.584 0.143 0.000 1.195 232 A CA -0.477 51.718 52.037 0.262 0.000 0.769 232 A CB 0.669 19.916 19.000 0.411 0.000 1.163 232 A HN 0.901 nan 8.150 nan 0.000 0.472 233 D N 1.390 121.850 120.400 0.099 0.000 2.559 233 D HA 0.675 5.324 4.640 0.015 0.000 0.250 233 D C -1.086 175.236 176.300 0.036 0.000 1.135 233 D CA -0.648 53.384 54.000 0.053 0.000 0.955 233 D CB 1.898 42.718 40.800 0.032 0.000 1.442 233 D HN 0.197 nan 8.370 nan 0.000 0.471 234 K N 0.448 120.856 120.400 0.013 0.000 2.565 234 K HA 0.372 4.701 4.320 0.015 0.000 0.249 234 K C -0.840 175.749 176.600 -0.018 0.000 0.958 234 K CA -0.363 55.923 56.287 -0.001 0.000 0.806 234 K CB 1.440 33.938 32.500 -0.002 0.000 1.194 234 K HN 0.607 nan 8.250 nan 0.000 0.434 235 T N -0.103 114.435 114.554 -0.026 0.000 2.881 235 T HA 0.871 5.229 4.350 0.015 0.000 0.278 235 T C 0.350 175.021 174.700 -0.048 0.000 0.982 235 T CA -0.517 61.553 62.100 -0.051 0.000 0.989 235 T CB 1.548 70.381 68.868 -0.058 0.000 1.058 235 T HN 0.610 nan 8.240 nan 0.000 0.529 236 G N -1.087 107.664 108.800 -0.082 0.000 2.703 236 G HA2 0.708 4.677 3.960 0.015 0.000 0.294 236 G HA3 0.708 4.677 3.960 0.015 0.000 0.294 236 G C -1.708 173.111 174.900 -0.135 0.000 1.451 236 G CA -0.582 44.480 45.100 -0.062 0.000 0.869 236 G HN 1.132 nan 8.290 nan 0.000 0.516 237 A N -0.326 122.435 122.820 -0.099 0.000 2.488 237 A HA 0.989 5.318 4.320 0.015 0.000 0.298 237 A C -0.005 177.576 177.584 -0.004 0.000 1.044 237 A CA 0.112 52.073 52.037 -0.127 0.000 0.693 237 A CB 1.785 20.694 19.000 -0.152 0.000 1.272 237 A HN 2.099 nan 8.150 nan 0.000 0.402 241 Y N 0.172 120.501 120.300 0.047 0.000 3.689 241 Y HA -0.101 4.457 4.550 0.014 0.000 0.221 241 Y C 1.530 177.482 175.900 0.087 0.000 1.247 241 Y CA 1.684 59.815 58.100 0.052 0.000 1.671 241 Y CB -1.681 36.797 38.460 0.031 0.000 1.521 241 Y HN 2.329 nan 8.280 nan 0.000 0.632 242 G N 0.034 108.940 108.800 0.176 0.000 2.283 242 G HA2 -0.328 3.641 3.960 0.015 0.000 0.280 242 G HA3 -0.328 3.641 3.960 0.015 0.000 0.280 242 G C 0.230 175.269 174.900 0.232 0.000 1.029 242 G CA 0.532 45.769 45.100 0.227 0.000 0.840 242 G HN 0.577 nan 8.290 nan 0.000 0.505 243 T N 0.016 114.684 114.554 0.190 0.000 2.853 243 T HA 0.454 4.813 4.350 0.015 0.000 0.298 243 T C 0.502 175.185 174.700 -0.028 0.000 0.978 243 T CA 0.377 62.553 62.100 0.125 0.000 1.152 243 T CB 1.121 70.069 68.868 0.133 0.000 0.914 243 T HN 0.538 nan 8.240 nan 0.000 0.539 244 R N 3.494 123.928 120.500 -0.109 0.000 2.500 244 R HA 0.393 4.742 4.340 0.015 0.000 0.299 244 R C -1.246 174.918 176.300 -0.227 0.000 1.038 244 R CA -0.626 55.280 56.100 -0.323 0.000 0.903 244 R CB 0.347 30.360 30.300 -0.478 0.000 1.177 244 R HN 0.521 nan 8.270 nan 0.000 0.455 245 N N 1.828 120.407 118.700 -0.202 0.000 2.380 245 N HA 0.455 5.204 4.740 0.015 0.000 0.290 245 N C -1.606 173.825 175.510 -0.132 0.000 1.236 245 N CA -0.695 52.260 53.050 -0.159 0.000 0.780 245 N CB 1.973 40.399 38.487 -0.102 0.000 1.438 245 N HN 0.478 nan 8.380 nan 0.000 0.491 246 D N 0.492 120.826 120.400 -0.111 0.000 2.861 246 D HA 0.387 5.036 4.640 0.015 0.000 0.216 246 D C -1.111 175.154 176.300 -0.059 0.000 1.323 246 D CA -0.439 53.514 54.000 -0.078 0.000 0.917 246 D CB 1.130 41.883 40.800 -0.079 0.000 1.582 246 D HN 0.506 nan 8.370 nan 0.000 0.576 247 I N 0.084 120.633 120.570 -0.034 0.000 2.530 247 I HA 1.012 5.191 4.170 0.015 0.000 0.297 247 I C -0.711 175.402 176.117 -0.007 0.000 1.011 247 I CA -0.781 60.508 61.300 -0.019 0.000 1.107 247 I CB 2.044 40.041 38.000 -0.006 0.000 1.285 247 I HN 0.401 nan 8.210 nan 0.000 0.436 248 A N 5.799 128.612 122.820 -0.011 0.000 2.599 248 A HA 0.824 5.153 4.320 0.015 0.000 0.290 248 A C -1.434 176.112 177.584 -0.064 0.000 1.101 248 A CA -0.609 51.420 52.037 -0.012 0.000 0.674 248 A CB 1.826 20.825 19.000 -0.001 0.000 1.277 248 A HN 0.592 nan 8.150 nan 0.000 0.419 249 I N 1.916 122.415 120.570 -0.118 0.000 2.436 249 I HA 0.462 4.641 4.170 0.015 0.000 0.289 249 I C -0.425 175.422 176.117 -0.450 0.000 1.010 249 I CA -0.279 60.797 61.300 -0.375 0.000 1.098 249 I CB 1.068 38.751 38.000 -0.529 0.000 1.266 249 I HN 0.704 nan 8.210 nan 0.000 0.434 250 I N 1.844 122.157 120.570 -0.429 0.000 2.569 250 I HA 0.578 4.757 4.170 0.015 0.000 0.296 250 I C -1.390 174.570 176.117 -0.261 0.000 1.028 250 I CA -0.638 60.586 61.300 -0.128 0.000 1.082 250 I CB 2.800 40.883 38.000 0.138 0.000 1.264 250 I HN 0.427 nan 8.210 nan 0.000 0.429 251 W N 5.632 126.957 121.300 0.041 0.000 2.411 251 W HA 0.421 5.089 4.660 0.014 0.000 0.317 251 W C -2.616 173.687 176.519 -0.360 0.000 1.030 251 W CA -1.553 55.724 57.345 -0.114 0.000 1.239 251 W CB 1.946 31.354 29.460 -0.087 0.000 1.304 251 W HN 0.301 nan 8.180 nan 0.000 0.437 255 K N 0.938 121.227 120.400 -0.185 0.000 2.502 255 K HA 0.698 5.027 4.320 0.015 0.000 0.254 255 K C -0.286 176.239 176.600 -0.125 0.000 0.947 255 K CA -0.142 56.077 56.287 -0.113 0.000 0.834 255 K CB 2.191 34.648 32.500 -0.072 0.000 1.112 255 K HN 0.380 nan 8.250 nan 0.000 0.427 256 G N 2.485 111.233 108.800 -0.086 0.000 2.369 256 G HA2 0.011 3.980 3.960 0.015 0.000 0.307 256 G HA3 0.011 3.980 3.960 0.015 0.000 0.307 256 G C -1.899 172.980 174.900 -0.034 0.000 1.327 256 G CA -1.047 44.009 45.100 -0.075 0.000 0.963 256 G HN 0.594 nan 8.290 nan 0.000 0.590 257 D N 1.837 122.215 120.400 -0.037 0.000 2.339 257 D HA 0.518 5.167 4.640 0.015 0.000 0.245 257 D C -1.712 174.533 176.300 -0.091 0.000 1.115 257 D CA -0.480 53.508 54.000 -0.019 0.000 0.917 257 D CB 1.087 41.873 40.800 -0.024 0.000 1.192 257 D HN 0.333 nan 8.370 nan 0.000 0.428 258 P HA 0.043 nan 4.420 nan 0.000 0.272 258 P C -0.815 176.309 177.300 -0.294 0.000 1.230 258 P CA -0.292 62.535 63.100 -0.455 0.000 0.788 258 P CB 0.692 31.934 31.700 -0.763 0.000 0.949 259 V N 2.451 122.184 119.914 -0.302 0.000 2.495 259 V HA 0.224 4.353 4.120 0.015 0.000 0.298 259 V C 0.253 176.232 176.094 -0.193 0.000 1.031 259 V CA -0.759 61.443 62.300 -0.163 0.000 0.871 259 V CB 2.118 33.917 31.823 -0.040 0.000 0.988 259 V HN 0.249 nan 8.190 nan 0.000 0.432 260 V N 6.103 125.939 119.914 -0.130 0.000 2.394 260 V HA 0.558 4.687 4.120 0.015 0.000 0.282 260 V C -0.401 175.661 176.094 -0.054 0.000 1.031 260 V CA -0.486 61.764 62.300 -0.084 0.000 0.881 260 V CB 1.419 33.239 31.823 -0.006 0.000 0.982 260 V HN 0.636 nan 8.190 nan 0.000 0.451 261 L N 4.767 125.967 121.223 -0.038 0.000 2.436 261 L HA 0.937 5.286 4.340 0.015 0.000 0.268 261 L C -0.392 176.475 176.870 -0.004 0.000 0.974 261 L CA -0.367 54.454 54.840 -0.031 0.000 0.826 261 L CB 1.875 43.904 42.059 -0.050 0.000 1.291 261 L HN 0.731 nan 8.230 nan 0.000 0.406 262 A N 4.685 127.513 122.820 0.014 0.000 2.335 262 A HA 0.800 5.129 4.320 0.015 0.000 0.304 262 A C -1.571 175.974 177.584 -0.066 0.000 1.118 262 A CA -0.506 51.527 52.037 -0.007 0.000 0.757 262 A CB 1.556 20.578 19.000 0.037 0.000 1.188 262 A HN 0.540 nan 8.150 nan 0.000 0.460 263 V N 4.461 124.308 119.914 -0.112 0.000 2.376 263 V HA 0.435 4.564 4.120 0.015 0.000 0.287 263 V C -0.350 175.600 176.094 -0.239 0.000 1.015 263 V CA -0.184 62.014 62.300 -0.171 0.000 0.834 263 V CB 0.883 32.621 31.823 -0.143 0.000 1.001 263 V HN 0.789 nan 8.190 nan 0.000 0.428 264 L N 4.112 125.101 121.223 -0.390 0.000 2.330 264 L HA 0.956 5.305 4.340 0.015 0.000 0.271 264 L C 0.088 176.528 176.870 -0.717 0.000 1.013 264 L CA -0.375 54.100 54.840 -0.608 0.000 0.816 264 L CB 2.238 43.730 42.059 -0.945 0.000 1.287 264 L HN 0.764 nan 8.230 nan 0.000 0.435 265 S N 0.330 115.743 115.700 -0.478 0.000 2.565 265 S HA 0.878 5.357 4.470 0.015 0.000 0.269 265 S C -0.930 173.803 174.600 0.220 0.000 1.153 265 S CA -0.395 57.745 58.200 -0.100 0.000 0.835 265 S CB 2.062 65.225 63.200 -0.062 0.000 1.122 265 S HN 0.858 nan 8.310 nan 0.000 0.462 266 S N 0.735 116.654 115.700 0.367 0.000 2.611 266 S HA 0.796 5.275 4.470 0.015 0.000 0.268 266 S C -1.228 173.513 174.600 0.236 0.000 1.156 266 S CA -1.184 57.197 58.200 0.302 0.000 0.817 266 S CB 1.399 64.784 63.200 0.309 0.000 1.122 266 S HN 1.018 nan 8.310 nan 0.000 0.466 267 R N -0.106 120.526 120.500 0.220 0.000 2.950 267 R HA 0.527 4.876 4.340 0.015 0.000 0.253 267 R C -0.462 175.968 176.300 0.216 0.000 1.168 267 R CA -0.615 55.600 56.100 0.192 0.000 1.014 267 R CB 0.506 30.910 30.300 0.173 0.000 1.228 267 R HN 0.817 nan 8.270 nan 0.000 0.487 268 D N -0.216 120.292 120.400 0.180 0.000 2.339 268 D HA 0.013 4.662 4.640 0.015 0.000 0.217 268 D C -0.216 176.243 176.300 0.264 0.000 1.050 268 D CA 0.475 54.598 54.000 0.205 0.000 0.856 268 D CB 0.368 41.238 40.800 0.117 0.000 0.922 268 D HN -0.039 nan 8.370 nan 0.000 0.518 269 K N 0.959 121.455 120.400 0.159 0.000 2.206 269 K HA 0.187 4.515 4.320 0.015 0.000 0.264 269 K C 0.839 177.249 176.600 -0.315 0.000 0.967 269 K CA -0.531 55.749 56.287 -0.011 0.000 0.844 269 K CB 2.533 35.021 32.500 -0.020 0.000 1.099 269 K HN -0.061 nan 8.250 nan 0.000 0.441 270 K N 1.904 121.841 120.400 -0.771 0.000 2.074 270 K HA -0.196 4.132 4.320 0.015 0.000 0.209 270 K C 0.741 177.028 176.600 -0.521 0.000 1.048 270 K CA 2.315 57.840 56.287 -1.270 0.000 0.926 270 K CB 0.223 32.205 32.500 -0.863 0.000 0.713 270 K HN 0.628 nan 8.250 nan 0.000 0.444 271 D N -0.348 119.883 120.400 -0.282 0.000 2.342 271 D HA 0.075 4.724 4.640 0.015 0.000 0.221 271 D C -0.038 176.209 176.300 -0.088 0.000 1.101 271 D CA -0.050 53.862 54.000 -0.147 0.000 0.837 271 D CB -0.051 40.686 40.800 -0.105 0.000 0.938 271 D HN 0.249 nan 8.370 nan 0.000 0.508 272 A N 1.022 123.797 122.820 -0.076 0.000 2.520 272 A HA 0.215 4.543 4.320 0.015 0.000 0.235 272 A C 0.518 178.105 177.584 0.005 0.000 1.065 272 A CA -0.012 52.018 52.037 -0.012 0.000 0.764 272 A CB 0.493 19.516 19.000 0.037 0.000 1.002 272 A HN 0.001 nan 8.150 nan 0.000 0.502 273 K N 1.122 121.515 120.400 -0.011 0.000 2.138 273 K HA 0.407 4.735 4.320 0.015 0.000 0.263 273 K C -0.627 175.965 176.600 -0.014 0.000 0.965 273 K CA -0.189 56.049 56.287 -0.083 0.000 0.868 273 K CB 1.258 33.676 32.500 -0.137 0.000 1.083 273 K HN 0.682 nan 8.250 nan 0.000 0.443 274 Y N -1.201 119.119 120.300 0.034 0.000 2.392 274 Y HA 0.554 5.113 4.550 0.014 0.000 0.323 274 Y C -0.171 175.754 175.900 0.041 0.000 1.291 274 Y CA -1.201 56.922 58.100 0.039 0.000 1.345 274 Y CB 0.747 39.218 38.460 0.017 0.000 1.320 274 Y HN 0.400 nan 8.280 nan 0.000 0.518 275 D N 0.567 121.146 120.400 0.298 0.000 2.542 275 D HA 0.186 4.834 4.640 0.015 0.000 0.252 275 D C -0.313 176.061 176.300 0.124 0.000 1.222 275 D CA -0.427 53.696 54.000 0.204 0.000 0.895 275 D CB 1.176 42.137 40.800 0.268 0.000 1.207 275 D HN 0.657 nan 8.370 nan 0.000 0.558 276 D N 2.531 123.032 120.400 0.169 0.000 2.221 276 D HA -0.135 4.513 4.640 0.015 0.000 0.204 276 D C 1.467 177.728 176.300 -0.065 0.000 0.982 276 D CA 0.873 54.902 54.000 0.049 0.000 0.857 276 D CB 0.388 41.236 40.800 0.082 0.000 0.934 276 D HN 0.505 nan 8.370 nan 0.000 0.475 277 K N 0.091 120.460 120.400 -0.051 0.000 2.152 277 K HA -0.145 4.184 4.320 0.015 0.000 0.206 277 K C 1.995 178.373 176.600 -0.370 0.000 1.048 277 K CA 0.311 56.553 56.287 -0.075 0.000 0.933 277 K CB -0.133 32.464 32.500 0.162 0.000 0.721 277 K HN 0.087 nan 8.250 nan 0.000 0.447 278 L N 1.395 122.121 121.223 -0.829 0.000 2.012 278 L HA -0.186 4.162 4.340 0.015 0.000 0.210 278 L C 1.833 178.452 176.870 -0.417 0.000 1.073 278 L CA 1.694 55.898 54.840 -1.060 0.000 0.748 278 L CB -0.299 41.201 42.059 -0.931 0.000 0.891 278 L HN 0.037 nan 8.230 nan 0.000 0.431 279 I N -0.005 120.401 120.570 -0.273 0.000 2.252 279 I HA -0.178 4.001 4.170 0.015 0.000 0.245 279 I C 2.626 178.672 176.117 -0.118 0.000 1.102 279 I CA 1.330 62.529 61.300 -0.168 0.000 1.385 279 I CB -0.930 36.983 38.000 -0.145 0.000 1.064 279 I HN 0.321 nan 8.210 nan 0.000 0.414 280 A N 0.279 123.034 122.820 -0.109 0.000 1.902 280 A HA -0.188 4.141 4.320 0.015 0.000 0.217 280 A C 2.255 179.803 177.584 -0.059 0.000 1.181 280 A CA 1.586 53.581 52.037 -0.070 0.000 0.623 280 A CB -0.506 18.466 19.000 -0.047 0.000 0.818 280 A HN 0.431 nan 8.150 nan 0.000 0.443 281 E N -0.027 120.137 120.200 -0.059 0.000 2.072 281 E HA -0.111 4.248 4.350 0.015 0.000 0.191 281 E C 2.337 178.934 176.600 -0.005 0.000 0.985 281 E CA 1.071 57.460 56.400 -0.017 0.000 0.801 281 E CB -0.468 29.256 29.700 0.040 0.000 0.750 281 E HN 0.590 nan 8.360 nan 0.000 0.452 282 A N 1.380 124.202 122.820 0.003 0.000 1.933 282 A HA -0.154 4.174 4.320 0.015 0.000 0.218 282 A C 2.441 180.085 177.584 0.101 0.000 1.175 282 A CA 1.962 54.069 52.037 0.116 0.000 0.628 282 A CB -0.905 18.123 19.000 0.047 0.000 0.814 282 A HN 0.196 nan 8.150 nan 0.000 0.444 283 T N -0.049 114.505 114.554 0.001 0.000 2.788 283 T HA -0.132 4.226 4.350 0.015 0.000 0.268 283 T C 1.899 176.567 174.700 -0.054 0.000 1.044 283 T CA 1.730 63.813 62.100 -0.029 0.000 1.139 283 T CB -0.180 68.651 68.868 -0.063 0.000 0.867 283 T HN 0.555 nan 8.240 nan 0.000 0.454 284 K N 0.524 120.885 120.400 -0.064 0.000 2.057 284 K HA -0.051 4.278 4.320 0.015 0.000 0.207 284 K C 2.314 178.859 176.600 -0.092 0.000 1.049 284 K CA 0.971 57.200 56.287 -0.097 0.000 0.931 284 K CB -0.411 32.040 32.500 -0.082 0.000 0.714 284 K HN 0.138 nan 8.250 nan 0.000 0.440 285 V N 0.860 120.728 119.914 -0.076 0.000 2.343 285 V HA -0.232 3.897 4.120 0.015 0.000 0.247 285 V C 2.232 178.287 176.094 -0.064 0.000 1.051 285 V CA 1.500 63.713 62.300 -0.145 0.000 1.036 285 V CB -0.348 31.265 31.823 -0.350 0.000 0.654 285 V HN 0.101 nan 8.190 nan 0.000 0.451 286 V N -0.365 119.583 119.914 0.057 0.000 2.295 286 V HA -0.243 3.886 4.120 0.015 0.000 0.246 286 V C 2.399 178.489 176.094 -0.006 0.000 1.049 286 V CA 1.741 64.088 62.300 0.078 0.000 1.024 286 V CB -0.509 31.353 31.823 0.065 0.000 0.648 286 V HN 0.389 nan 8.190 nan 0.000 0.447 287 L N -0.225 120.958 121.223 -0.067 0.000 1.989 287 L HA -0.215 4.134 4.340 0.015 0.000 0.211 287 L C 2.557 179.384 176.870 -0.073 0.000 1.071 287 L CA 2.197 56.965 54.840 -0.120 0.000 0.749 287 L CB -1.111 40.774 42.059 -0.290 0.000 0.890 287 L HN 0.357 nan 8.230 nan 0.000 0.431 288 K N 0.312 120.661 120.400 -0.085 0.000 2.044 288 K HA -0.162 4.167 4.320 0.015 0.000 0.210 288 K C 2.068 178.644 176.600 -0.040 0.000 1.049 288 K CA 1.763 58.010 56.287 -0.066 0.000 0.927 288 K CB -0.377 32.070 32.500 -0.087 0.000 0.713 288 K HN 0.269 nan 8.250 nan 0.000 0.443 289 A N 0.474 123.270 122.820 -0.039 0.000 1.877 289 A HA -0.018 4.311 4.320 0.015 0.000 0.216 289 A C 1.182 178.768 177.584 0.003 0.000 1.186 289 A CA 1.043 53.068 52.037 -0.019 0.000 0.620 289 A CB -0.556 18.443 19.000 -0.001 0.000 0.822 289 A HN 0.260 nan 8.150 nan 0.000 0.443 290 L N 0.000 121.232 121.223 0.015 0.000 2.949 290 L HA 0.000 4.349 4.340 0.015 0.000 0.249 290 L CA 0.000 54.860 54.840 0.034 0.000 0.813 290 L CB 0.000 42.091 42.059 0.053 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502