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 2w4m_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQSMGLS RVRAVFFDLD NTLIDTAGAS RRGMLEVIKL LQSKYHYKEE DATA SEQUENCE AEIICDKVQV KLSKECFHPY NTCITDLRTS HWEEAIQETK GGAANRKLAE DATA SEQUENCE ECYFLWKSTR LQHMTLAEDV KAMLTELRKE VRLLLLTNGD RQTQREKIEA DATA SEQUENCE CACQSYFDAV VVGGEQREEK PAPSIFYYCC NLLGVQPGDC VMVGDTLETD DATA SEQUENCE IQGGLNAGLK ATVWINKNGI VPLKSSPVPH YMVSSVLELP ALLQSIDCKV 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.527 175.510 0.028 0.000 1.280 -5 N CA 0.000 53.090 53.050 0.067 0.000 0.885 -5 N CB 0.000 38.540 38.487 0.088 0.000 1.341 -4 L N 1.184 122.399 121.223 -0.015 0.000 1.994 -4 L HA 0.120 4.459 4.340 -0.001 0.000 0.208 -4 L C 1.968 178.861 176.870 0.038 0.000 1.071 -4 L CA 2.014 56.863 54.840 0.015 0.000 0.745 -4 L CB -1.308 40.755 42.059 0.007 0.000 0.892 -4 L HN 0.519 nan 8.230 nan 0.000 0.431 -3 Y N -1.152 119.045 120.300 -0.172 0.000 2.114 -3 Y HA -0.384 4.165 4.550 -0.001 0.000 0.282 -3 Y C 2.328 178.182 175.900 -0.076 0.000 1.165 -3 Y CA 1.915 59.909 58.100 -0.176 0.000 1.148 -3 Y CB -0.220 38.055 38.460 -0.308 0.000 0.972 -3 Y HN 0.202 nan 8.280 nan 0.000 0.504 -2 F N 0.841 120.738 119.950 -0.088 0.000 2.134 -2 F HA -0.263 4.263 4.527 -0.001 0.000 0.299 -2 F C 2.481 178.201 175.800 -0.134 0.000 1.097 -2 F CA 1.554 59.443 58.000 -0.185 0.000 1.264 -2 F CB -1.259 37.696 39.000 -0.075 0.000 1.001 -2 F HN 0.188 nan 8.300 nan 0.000 0.479 -1 Q N -0.176 119.694 119.800 0.117 0.000 2.020 -1 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 -1 Q C 2.514 178.524 176.000 0.017 0.000 0.982 -1 Q CA 2.123 57.962 55.803 0.059 0.000 0.838 -1 Q CB -0.641 28.130 28.738 0.055 0.000 0.899 -1 Q HN 0.444 nan 8.270 nan 0.000 0.423 0 S N 0.346 116.051 115.700 0.008 0.000 2.400 0 S HA -0.218 4.251 4.470 -0.001 0.000 0.234 0 S C 1.848 176.424 174.600 -0.040 0.000 1.049 0 S CA 1.431 59.630 58.200 -0.002 0.000 1.039 0 S CB -0.148 63.074 63.200 0.036 0.000 0.856 0 S HN 0.282 nan 8.310 nan 0.000 0.465 1 M N 0.514 120.053 119.600 -0.103 0.000 2.541 1 M HA 0.208 4.687 4.480 -0.001 0.000 0.252 1 M C 1.358 177.624 176.300 -0.056 0.000 1.125 1 M CA 0.879 56.111 55.300 -0.115 0.000 1.091 1 M CB -0.963 31.497 32.600 -0.234 0.000 1.420 1 M HN 0.647 nan 8.290 nan 0.000 0.486 2 G N 2.642 111.424 108.800 -0.030 0.000 2.623 2 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.281 2 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.281 2 G C -1.003 173.878 174.900 -0.032 0.000 1.087 2 G CA -0.421 44.666 45.100 -0.021 0.000 1.244 2 G HN 0.369 nan 8.290 nan 0.000 0.544 3 L N 0.523 121.728 121.223 -0.029 0.000 2.737 3 L HA 0.723 5.062 4.340 -0.001 0.000 0.261 3 L C 0.214 177.032 176.870 -0.086 0.000 0.949 3 L CA 0.601 55.398 54.840 -0.070 0.000 0.952 3 L CB 1.256 43.276 42.059 -0.065 0.000 1.337 3 L HN 1.093 nan 8.230 nan 0.000 0.430 4 S N 2.347 117.981 115.700 -0.110 0.000 2.508 4 S HA 0.894 5.364 4.470 -0.001 0.000 0.284 4 S C 0.603 175.117 174.600 -0.143 0.000 1.192 4 S CA -0.038 58.109 58.200 -0.089 0.000 1.070 4 S CB 0.730 63.894 63.200 -0.060 0.000 1.004 4 S HN 0.848 nan 8.310 nan 0.000 0.493 5 R N 1.055 121.495 120.500 -0.100 0.000 2.811 5 R HA 0.496 4.835 4.340 -0.001 0.000 0.265 5 R C 0.220 176.472 176.300 -0.079 0.000 1.026 5 R CA 0.030 56.074 56.100 -0.094 0.000 1.142 5 R CB -0.724 29.562 30.300 -0.023 0.000 1.027 5 R HN 0.887 nan 8.270 nan 0.000 0.465 6 V N 2.622 122.488 119.914 -0.080 0.000 2.655 6 V HA 0.109 4.228 4.120 -0.001 0.000 0.300 6 V C 1.371 177.446 176.094 -0.031 0.000 1.044 6 V CA 0.356 62.614 62.300 -0.070 0.000 1.095 6 V CB 1.162 32.939 31.823 -0.077 0.000 0.952 6 V HN 0.946 nan 8.190 nan 0.000 0.485 7 R N 2.732 123.220 120.500 -0.021 0.000 2.250 7 R HA 0.512 4.851 4.340 -0.001 0.000 0.194 7 R C 0.319 176.649 176.300 0.050 0.000 0.927 7 R CA 0.638 56.748 56.100 0.016 0.000 1.052 7 R CB 0.782 31.095 30.300 0.021 0.000 1.055 7 R HN 0.721 nan 8.270 nan 0.000 0.537 8 A N 0.796 123.641 122.820 0.042 0.000 2.549 8 A HA 0.599 4.919 4.320 -0.001 0.000 0.297 8 A C -1.188 176.416 177.584 0.034 0.000 1.061 8 A CA -0.522 51.587 52.037 0.119 0.000 0.690 8 A CB 2.085 21.240 19.000 0.258 0.000 1.287 8 A HN -0.061 nan 8.150 nan 0.000 0.402 9 V N 2.262 122.270 119.914 0.156 0.000 2.487 9 V HA 0.568 4.688 4.120 -0.001 0.000 0.298 9 V C -1.270 175.051 176.094 0.378 0.000 1.028 9 V CA -0.513 61.828 62.300 0.069 0.000 0.860 9 V CB 1.280 33.124 31.823 0.036 0.000 0.991 9 V HN 0.669 nan 8.190 nan 0.000 0.427 10 F N 4.187 124.137 119.950 0.000 0.000 2.420 10 F HA 0.641 5.168 4.527 -0.001 0.000 0.342 10 F C -0.176 175.587 175.800 -0.063 0.000 1.113 10 F CA -1.813 56.228 58.000 0.069 0.000 1.059 10 F CB 0.876 39.930 39.000 0.090 0.000 1.128 10 F HN 0.268 nan 8.300 nan 0.000 0.475 11 F N 1.109 121.236 119.950 0.295 0.000 2.450 11 F HA 0.278 4.804 4.527 -0.001 0.000 0.332 11 F C 0.569 176.427 175.800 0.097 0.000 1.093 11 F CA -0.900 57.221 58.000 0.202 0.000 1.003 11 F CB 1.180 40.327 39.000 0.245 0.000 1.151 11 F HN 0.379 nan 8.300 nan 0.000 0.474 12 D N 1.476 122.045 120.400 0.282 0.000 2.368 12 D HA 0.114 4.753 4.640 -0.001 0.000 0.240 12 D C 0.398 176.795 176.300 0.161 0.000 1.169 12 D CA 0.121 54.231 54.000 0.184 0.000 0.906 12 D CB 1.026 41.935 40.800 0.181 0.000 1.187 12 D HN 0.413 nan 8.370 nan 0.000 0.435 13 L N 1.485 122.756 121.223 0.080 0.000 2.416 13 L HA 0.278 4.617 4.340 -0.001 0.000 0.188 13 L C -0.105 176.799 176.870 0.057 0.000 1.145 13 L CA 0.722 55.590 54.840 0.048 0.000 0.826 13 L CB -0.311 41.746 42.059 -0.003 0.000 1.064 13 L HN 0.384 nan 8.230 nan 0.000 0.490 14 D N 2.593 123.024 120.400 0.051 0.000 2.401 14 D HA 0.025 4.664 4.640 -0.001 0.000 0.254 14 D C -0.030 176.308 176.300 0.064 0.000 1.192 14 D CA 0.419 54.449 54.000 0.050 0.000 0.885 14 D CB 0.137 40.966 40.800 0.049 0.000 1.147 14 D HN 0.339 nan 8.370 nan 0.000 0.478 15 N N 1.845 120.577 118.700 0.052 0.000 2.714 15 N HA -0.183 4.557 4.740 -0.001 0.000 0.250 15 N C 0.543 176.093 175.510 0.068 0.000 1.117 15 N CA 0.845 53.927 53.050 0.053 0.000 0.719 15 N CB -1.130 37.391 38.487 0.057 0.000 1.081 15 N HN 0.413 nan 8.380 nan 0.000 0.557 16 T N -0.648 113.957 114.554 0.084 0.000 3.125 16 T HA 0.294 4.644 4.350 -0.001 0.000 0.252 16 T C 1.820 176.578 174.700 0.096 0.000 0.981 16 T CA 0.219 62.387 62.100 0.114 0.000 1.069 16 T CB 0.525 69.498 68.868 0.176 0.000 1.091 16 T HN 0.106 nan 8.240 nan 0.000 0.460 17 L N 1.082 122.349 121.223 0.073 0.000 2.609 17 L HA 0.537 4.877 4.340 -0.001 0.000 0.230 17 L C 0.260 177.129 176.870 -0.002 0.000 1.087 17 L CA 0.077 54.929 54.840 0.019 0.000 0.874 17 L CB 0.372 42.436 42.059 0.009 0.000 1.114 17 L HN 0.295 nan 8.230 nan 0.000 0.488 18 I N -4.769 115.809 120.570 0.012 0.000 2.865 18 I HA 0.447 4.616 4.170 -0.001 0.000 0.302 18 I C -1.049 175.075 176.117 0.011 0.000 1.140 18 I CA -0.810 60.492 61.300 0.003 0.000 1.021 18 I CB 2.248 40.247 38.000 -0.001 0.000 1.233 18 I HN -0.257 nan 8.210 nan 0.000 0.427 19 D N 3.423 123.828 120.400 0.007 0.000 2.619 19 D HA 0.204 4.843 4.640 -0.001 0.000 0.224 19 D C 0.911 177.215 176.300 0.006 0.000 1.133 19 D CA -0.043 53.963 54.000 0.010 0.000 1.017 19 D CB 0.553 41.358 40.800 0.008 0.000 1.077 19 D HN 0.663 nan 8.370 nan 0.000 0.503 20 T N 0.554 115.114 114.554 0.010 0.000 2.684 20 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 20 T C 1.948 176.655 174.700 0.011 0.000 1.036 20 T CA 1.472 63.575 62.100 0.004 0.000 1.148 20 T CB -0.114 68.766 68.868 0.021 0.000 0.863 20 T HN 0.454 nan 8.240 nan 0.000 0.436 21 A N 1.528 124.365 122.820 0.028 0.000 1.883 21 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 21 A C 2.647 180.243 177.584 0.021 0.000 1.186 21 A CA 2.015 54.074 52.037 0.038 0.000 0.624 21 A CB -1.443 17.581 19.000 0.039 0.000 0.822 21 A HN 0.525 nan 8.150 nan 0.000 0.444 22 G N -0.807 107.995 108.800 0.003 0.000 2.404 22 G HA2 0.050 4.009 3.960 -0.001 0.000 0.215 22 G HA3 0.050 4.009 3.960 -0.001 0.000 0.215 22 G C 1.776 176.647 174.900 -0.049 0.000 1.174 22 G CA 1.436 46.526 45.100 -0.017 0.000 0.780 22 G HN 0.821 nan 8.290 nan 0.000 0.537 23 A N 0.811 123.602 122.820 -0.047 0.000 1.908 23 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 23 A C 2.702 180.205 177.584 -0.135 0.000 1.181 23 A CA 2.359 54.349 52.037 -0.079 0.000 0.627 23 A CB -0.632 18.342 19.000 -0.044 0.000 0.818 23 A HN 0.314 nan 8.150 nan 0.000 0.445 24 S N -1.058 114.584 115.700 -0.096 0.000 2.383 24 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 24 S C 2.057 176.710 174.600 0.089 0.000 1.026 24 S CA 1.173 59.330 58.200 -0.073 0.000 0.981 24 S CB -0.310 62.954 63.200 0.106 0.000 0.818 24 S HN 0.655 nan 8.310 nan 0.000 0.472 25 R N 1.209 121.750 120.500 0.068 0.000 2.083 25 R HA -0.053 4.287 4.340 -0.001 0.000 0.237 25 R C 2.442 178.764 176.300 0.037 0.000 1.137 25 R CA 1.369 57.515 56.100 0.076 0.000 0.951 25 R CB -0.154 30.168 30.300 0.037 0.000 0.851 25 R HN 0.196 nan 8.270 nan 0.000 0.434 26 R N -0.560 119.906 120.500 -0.056 0.000 2.103 26 R HA -0.134 4.205 4.340 -0.001 0.000 0.242 26 R C 2.305 178.577 176.300 -0.047 0.000 1.142 26 R CA 1.814 57.843 56.100 -0.119 0.000 0.960 26 R CB -0.720 29.385 30.300 -0.324 0.000 0.858 26 R HN 0.483 nan 8.270 nan 0.000 0.439 27 G N 0.175 108.942 108.800 -0.055 0.000 2.446 27 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 27 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 27 G C 1.314 176.392 174.900 0.297 0.000 1.168 27 G CA 0.905 46.011 45.100 0.009 0.000 0.771 27 G HN 0.130 nan 8.290 nan 0.000 0.551 28 M N 0.071 119.900 119.600 0.382 0.000 2.175 28 M HA 0.139 4.619 4.480 -0.001 0.000 0.264 28 M C 2.686 179.118 176.300 0.218 0.000 1.063 28 M CA 0.745 56.276 55.300 0.384 0.000 1.119 28 M CB -1.013 31.777 32.600 0.316 0.000 1.377 28 M HN 0.193 nan 8.290 nan 0.000 0.415 29 L N -0.077 121.227 121.223 0.134 0.000 2.042 29 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 29 L C 2.577 179.489 176.870 0.069 0.000 1.076 29 L CA 1.164 56.051 54.840 0.079 0.000 0.749 29 L CB -0.588 41.490 42.059 0.033 0.000 0.893 29 L HN 0.298 nan 8.230 nan 0.000 0.432 30 E N -0.339 119.901 120.200 0.066 0.000 2.106 30 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 30 E C 2.351 178.978 176.600 0.045 0.000 0.984 30 E CA 0.971 57.397 56.400 0.043 0.000 0.806 30 E CB -0.224 29.494 29.700 0.030 0.000 0.750 30 E HN 0.316 nan 8.360 nan 0.000 0.458 31 V N 1.475 121.438 119.914 0.082 0.000 2.407 31 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 31 V C 2.373 178.503 176.094 0.060 0.000 1.055 31 V CA 1.279 63.605 62.300 0.043 0.000 1.049 31 V CB -0.423 31.443 31.823 0.072 0.000 0.662 31 V HN 0.170 nan 8.190 nan 0.000 0.455 32 I N -0.381 120.249 120.570 0.100 0.000 2.202 32 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 32 I C 2.584 178.731 176.117 0.050 0.000 1.091 32 I CA 1.655 63.010 61.300 0.090 0.000 1.368 32 I CB -0.394 37.666 38.000 0.100 0.000 1.058 32 I HN 0.205 nan 8.210 nan 0.000 0.410 33 K N 0.685 121.109 120.400 0.039 0.000 2.074 33 K HA -0.262 4.058 4.320 -0.001 0.000 0.209 33 K C 2.183 178.779 176.600 -0.007 0.000 1.048 33 K CA 1.729 58.026 56.287 0.017 0.000 0.926 33 K CB -0.200 32.308 32.500 0.013 0.000 0.713 33 K HN 0.116 nan 8.250 nan 0.000 0.444 34 L N 1.339 122.556 121.223 -0.011 0.000 1.994 34 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 34 L C 1.962 178.813 176.870 -0.031 0.000 1.071 34 L CA 1.600 56.424 54.840 -0.027 0.000 0.745 34 L CB -0.420 41.632 42.059 -0.013 0.000 0.892 34 L HN 0.200 nan 8.230 nan 0.000 0.431 35 L N -1.028 120.163 121.223 -0.055 0.000 2.131 35 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 35 L C 2.591 179.376 176.870 -0.142 0.000 1.092 35 L CA 1.236 55.951 54.840 -0.208 0.000 0.759 35 L CB -0.451 41.416 42.059 -0.320 0.000 0.903 35 L HN 0.475 nan 8.230 nan 0.000 0.435 36 Q N -0.968 118.820 119.800 -0.020 0.000 2.107 36 Q HA -0.120 4.220 4.340 -0.001 0.000 0.195 36 Q C 2.502 178.484 176.000 -0.030 0.000 0.964 36 Q CA 1.549 57.382 55.803 0.049 0.000 0.833 36 Q CB -0.086 28.699 28.738 0.078 0.000 0.910 36 Q HN 0.499 nan 8.270 nan 0.000 0.465 37 S N 0.981 116.640 115.700 -0.069 0.000 2.355 37 S HA -0.184 4.285 4.470 -0.001 0.000 0.222 37 S C 1.985 176.396 174.600 -0.315 0.000 1.031 37 S CA 1.453 59.587 58.200 -0.110 0.000 0.993 37 S CB -0.079 63.081 63.200 -0.066 0.000 0.859 37 S HN 0.212 nan 8.310 nan 0.000 0.453 38 K N -0.376 119.810 120.400 -0.358 0.000 2.021 38 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 38 K C 1.248 177.323 176.600 -0.875 0.000 1.047 38 K CA 1.294 57.224 56.287 -0.595 0.000 0.943 38 K CB -0.262 31.855 32.500 -0.638 0.000 0.725 38 K HN 0.538 nan 8.250 nan 0.000 0.439 39 Y N -0.249 119.792 120.300 -0.432 0.000 2.458 39 Y HA 0.191 4.740 4.550 -0.001 0.000 0.256 39 Y C -0.378 175.513 175.900 -0.015 0.000 1.159 39 Y CA -0.116 57.832 58.100 -0.254 0.000 1.261 39 Y CB 0.425 38.734 38.460 -0.251 0.000 1.119 39 Y HN 0.170 nan 8.280 nan 0.000 0.524 40 H N -2.329 116.870 119.070 0.216 0.000 2.886 40 H HA -0.215 4.341 4.556 -0.001 0.000 0.294 40 H C -0.965 174.565 175.328 0.337 0.000 1.246 40 H CA 0.265 56.440 56.048 0.212 0.000 1.142 40 H CB -2.436 27.415 29.762 0.149 0.000 1.358 40 H HN 0.235 nan 8.280 nan 0.000 0.406 41 Y N 1.227 121.617 120.300 0.150 0.000 2.336 41 Y HA 0.178 4.728 4.550 -0.001 0.000 0.331 41 Y C 1.599 177.556 175.900 0.095 0.000 1.211 41 Y CA -0.364 57.805 58.100 0.114 0.000 1.346 41 Y CB 0.784 39.302 38.460 0.096 0.000 1.271 41 Y HN -0.016 nan 8.280 nan 0.000 0.538 42 K N 0.859 121.377 120.400 0.197 0.000 3.336 42 K HA 0.055 4.375 4.320 -0.001 0.000 0.260 42 K C 1.429 178.103 176.600 0.123 0.000 1.053 42 K CA -0.311 56.055 56.287 0.131 0.000 1.662 42 K CB -0.249 32.298 32.500 0.078 0.000 2.392 42 K HN 0.543 nan 8.250 nan 0.000 0.748 43 E N 1.844 122.091 120.200 0.079 0.000 2.204 43 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 43 E C 1.443 178.086 176.600 0.071 0.000 0.989 43 E CA 0.838 57.279 56.400 0.068 0.000 0.824 43 E CB 0.189 29.916 29.700 0.044 0.000 0.756 43 E HN 0.447 nan 8.360 nan 0.000 0.477 44 E N 0.319 120.555 120.200 0.060 0.000 2.331 44 E HA -0.158 4.191 4.350 -0.001 0.000 0.199 44 E C 1.687 178.361 176.600 0.123 0.000 1.008 44 E CA 0.962 57.390 56.400 0.048 0.000 0.843 44 E CB -0.414 29.272 29.700 -0.024 0.000 0.761 44 E HN 0.180 nan 8.360 nan 0.000 0.507 45 A N 1.708 124.652 122.820 0.206 0.000 1.940 45 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 45 A C 2.063 179.745 177.584 0.163 0.000 1.176 45 A CA 1.618 53.808 52.037 0.254 0.000 0.631 45 A CB -0.450 18.691 19.000 0.235 0.000 0.814 45 A HN 0.355 nan 8.150 nan 0.000 0.446 46 E N -0.405 119.862 120.200 0.112 0.000 2.106 46 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 46 E C 1.851 178.478 176.600 0.046 0.000 0.984 46 E CA 1.000 57.446 56.400 0.076 0.000 0.806 46 E CB -0.276 29.459 29.700 0.057 0.000 0.750 46 E HN 0.703 nan 8.360 nan 0.000 0.458 47 I N 1.086 121.680 120.570 0.040 0.000 2.163 47 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 47 I C 2.339 178.450 176.117 -0.010 0.000 1.085 47 I CA 1.195 62.500 61.300 0.009 0.000 1.347 47 I CB -0.269 37.735 38.000 0.006 0.000 1.044 47 I HN 0.105 nan 8.210 nan 0.000 0.408 48 I N 0.085 120.674 120.570 0.030 0.000 2.151 48 I HA -0.378 3.791 4.170 -0.001 0.000 0.243 48 I C 2.625 178.671 176.117 -0.119 0.000 1.080 48 I CA 1.429 62.734 61.300 0.008 0.000 1.339 48 I CB -0.479 37.612 38.000 0.152 0.000 1.039 48 I HN 0.382 nan 8.210 nan 0.000 0.409 49 C N 0.270 119.539 119.300 -0.052 0.000 2.440 49 C HA -0.135 4.324 4.460 -0.001 0.000 0.278 49 C C 2.439 177.315 174.990 -0.189 0.000 1.295 49 C CA 0.473 59.405 59.018 -0.143 0.000 1.738 49 C CB -1.033 26.732 27.740 0.042 0.000 1.987 49 C HN 0.518 nan 8.230 nan 0.000 0.492 50 D N 1.046 121.380 120.400 -0.110 0.000 2.084 50 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 50 D C 2.165 178.367 176.300 -0.163 0.000 0.990 50 D CA 1.225 55.161 54.000 -0.106 0.000 0.826 50 D CB -0.397 40.366 40.800 -0.062 0.000 0.971 50 D HN 0.499 nan 8.370 nan 0.000 0.453 51 K N 0.298 120.594 120.400 -0.174 0.000 2.103 51 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 51 K C 2.168 178.579 176.600 -0.315 0.000 1.048 51 K CA 0.690 56.856 56.287 -0.202 0.000 0.930 51 K CB -0.095 32.306 32.500 -0.164 0.000 0.716 51 K HN 0.008 nan 8.250 nan 0.000 0.444 52 V N 1.259 120.896 119.914 -0.463 0.000 2.307 52 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 52 V C 2.381 178.176 176.094 -0.498 0.000 1.045 52 V CA 1.510 63.415 62.300 -0.658 0.000 1.024 52 V CB -0.420 30.657 31.823 -1.244 0.000 0.651 52 V HN 0.316 nan 8.190 nan 0.000 0.449 53 Q N -0.141 119.443 119.800 -0.359 0.000 2.133 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.208 53 Q C 2.350 178.227 176.000 -0.205 0.000 0.991 53 Q CA 1.882 57.554 55.803 -0.219 0.000 0.867 53 Q CB -0.803 27.863 28.738 -0.121 0.000 0.911 53 Q HN 0.552 nan 8.270 nan 0.000 0.417 54 V N 0.933 120.722 119.914 -0.208 0.000 2.295 54 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 54 V C 2.286 178.241 176.094 -0.232 0.000 1.049 54 V CA 1.937 64.132 62.300 -0.176 0.000 1.024 54 V CB -0.408 31.329 31.823 -0.144 0.000 0.648 54 V HN 0.355 nan 8.190 nan 0.000 0.447 55 K N -0.295 119.902 120.400 -0.340 0.000 2.063 55 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 55 K C 2.094 178.344 176.600 -0.583 0.000 1.048 55 K CA 1.381 57.367 56.287 -0.502 0.000 0.928 55 K CB -0.335 31.737 32.500 -0.712 0.000 0.713 55 K HN 0.336 nan 8.250 nan 0.000 0.442 56 L N 0.912 121.842 121.223 -0.489 0.000 2.083 56 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 56 L C 2.534 179.312 176.870 -0.152 0.000 1.083 56 L CA 1.474 56.144 54.840 -0.284 0.000 0.752 56 L CB -0.453 41.501 42.059 -0.176 0.000 0.899 56 L HN 0.280 nan 8.230 nan 0.000 0.433 57 S N -0.180 115.435 115.700 -0.141 0.000 2.461 57 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 57 S C 1.590 176.150 174.600 -0.067 0.000 1.005 57 S CA 0.545 58.700 58.200 -0.075 0.000 0.942 57 S CB -0.233 62.931 63.200 -0.060 0.000 0.776 57 S HN 0.548 nan 8.310 nan 0.000 0.514 58 K N 1.376 121.717 120.400 -0.099 0.000 2.493 58 K HA 0.290 4.609 4.320 -0.001 0.000 0.207 58 K C 0.096 176.662 176.600 -0.057 0.000 1.033 58 K CA -0.369 55.877 56.287 -0.069 0.000 1.161 58 K CB 0.026 32.483 32.500 -0.072 0.000 0.873 58 K HN 0.449 nan 8.250 nan 0.000 0.491 59 E N 1.073 121.238 120.200 -0.058 0.000 2.442 59 E HA -0.085 4.264 4.350 -0.001 0.000 0.262 59 E C -1.265 175.360 176.600 0.042 0.000 1.004 59 E CA -0.109 56.294 56.400 0.005 0.000 0.928 59 E CB 0.759 30.492 29.700 0.055 0.000 0.937 59 E HN 0.394 nan 8.360 nan 0.000 0.446 60 C N 7.407 126.752 119.300 0.075 0.000 2.653 60 C HA 0.394 4.854 4.460 -0.001 0.000 0.291 60 C C -0.913 174.098 174.990 0.035 0.000 1.064 60 C CA -0.722 58.312 59.018 0.027 0.000 1.469 60 C CB -1.106 26.652 27.740 0.030 0.000 1.861 60 C HN 0.739 nan 8.230 nan 0.000 0.434 61 F N 6.828 126.673 119.950 -0.175 0.000 2.390 61 F HA 0.454 4.981 4.527 -0.001 0.000 0.361 61 F C 0.389 176.024 175.800 -0.276 0.000 1.124 61 F CA -0.097 57.810 58.000 -0.155 0.000 1.149 61 F CB 0.190 39.141 39.000 -0.081 0.000 1.160 61 F HN 0.603 nan 8.300 nan 0.000 0.501 62 H N 8.178 127.017 119.070 -0.386 0.000 2.724 62 H HA 0.188 4.743 4.556 -0.001 0.000 0.278 62 H C -1.838 172.992 175.328 -0.830 0.000 1.159 62 H CA -1.868 53.866 56.048 -0.522 0.000 1.254 62 H CB 1.119 30.673 29.762 -0.346 0.000 1.412 62 H HN 0.503 nan 8.280 nan 0.000 0.488 63 P HA -0.210 nan 4.420 nan 0.000 0.217 63 P C 1.595 178.771 177.300 -0.207 0.000 1.148 63 P CA 1.203 63.934 63.100 -0.615 0.000 0.828 63 P CB -0.164 31.293 31.700 -0.405 0.000 0.783 64 Y N 0.002 120.220 120.300 -0.137 0.000 2.333 64 Y HA -0.114 4.435 4.550 -0.001 0.000 0.290 64 Y C 1.820 177.692 175.900 -0.047 0.000 1.144 64 Y CA 1.613 59.672 58.100 -0.069 0.000 1.228 64 Y CB -1.585 36.838 38.460 -0.062 0.000 0.985 64 Y HN -0.111 nan 8.280 nan 0.000 0.542 65 N N -0.674 117.552 118.700 -0.790 0.000 2.414 65 N HA 0.084 4.823 4.740 -0.001 0.000 0.177 65 N C -0.279 175.070 175.510 -0.270 0.000 1.062 65 N CA 0.898 53.519 53.050 -0.715 0.000 0.890 65 N CB 0.736 38.584 38.487 -1.066 0.000 1.070 65 N HN 0.382 nan 8.380 nan 0.000 0.454 66 T N -1.336 113.121 114.554 -0.161 0.000 2.769 66 T HA 0.475 4.825 4.350 -0.001 0.000 0.306 66 T C -1.255 173.542 174.700 0.163 0.000 1.400 66 T CA -0.636 61.464 62.100 0.001 0.000 1.007 66 T CB -0.090 68.793 68.868 0.026 0.000 1.392 66 T HN 0.233 nan 8.240 nan 0.000 0.500 67 C N 1.546 120.953 119.300 0.180 0.000 2.423 67 C HA 0.771 5.231 4.460 -0.001 0.000 0.378 67 C C 1.903 176.954 174.990 0.102 0.000 1.244 67 C CA -0.768 58.405 59.018 0.259 0.000 1.978 67 C CB -0.469 27.348 27.740 0.128 0.000 2.252 67 C HN 0.903 nan 8.230 nan 0.000 0.526 68 I N 1.207 121.675 120.570 -0.170 0.000 2.394 68 I HA -0.074 4.095 4.170 -0.001 0.000 0.251 68 I C 2.379 178.305 176.117 -0.319 0.000 1.136 68 I CA 1.920 62.896 61.300 -0.540 0.000 1.425 68 I CB -0.573 37.009 38.000 -0.697 0.000 1.079 68 I HN 0.909 nan 8.210 nan 0.000 0.425 69 T N 0.408 114.862 114.554 -0.167 0.000 2.788 69 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 69 T C 1.554 176.057 174.700 -0.328 0.000 1.044 69 T CA 1.698 63.678 62.100 -0.200 0.000 1.139 69 T CB -0.302 68.603 68.868 0.063 0.000 0.867 69 T HN 0.346 nan 8.240 nan 0.000 0.454 70 D N 0.793 121.083 120.400 -0.183 0.000 2.117 70 D HA -0.014 4.625 4.640 -0.001 0.000 0.198 70 D C 2.026 178.169 176.300 -0.261 0.000 0.982 70 D CA 0.494 54.392 54.000 -0.170 0.000 0.828 70 D CB -0.432 40.325 40.800 -0.071 0.000 0.967 70 D HN 0.179 nan 8.370 nan 0.000 0.464 71 L N 1.135 122.187 121.223 -0.285 0.000 2.046 71 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 71 L C 2.078 178.479 176.870 -0.782 0.000 1.077 71 L CA 1.685 56.292 54.840 -0.388 0.000 0.747 71 L CB -0.208 41.698 42.059 -0.255 0.000 0.896 71 L HN -0.131 nan 8.230 nan 0.000 0.432 72 R N -1.611 118.433 120.500 -0.760 0.000 2.115 72 R HA -0.044 4.296 4.340 -0.001 0.000 0.226 72 R C 2.001 177.919 176.300 -0.637 0.000 1.100 72 R CA 1.441 57.045 56.100 -0.827 0.000 0.980 72 R CB -0.532 29.348 30.300 -0.699 0.000 0.875 72 R HN 0.382 nan 8.270 nan 0.000 0.445 73 T N 0.524 114.678 114.554 -0.667 0.000 2.867 73 T HA -0.074 4.275 4.350 -0.001 0.000 0.268 73 T C 1.920 176.537 174.700 -0.138 0.000 1.057 73 T CA 1.393 63.285 62.100 -0.347 0.000 1.136 73 T CB -0.028 68.659 68.868 -0.302 0.000 0.874 73 T HN 0.182 nan 8.240 nan 0.000 0.466 74 S N 0.459 116.024 115.700 -0.224 0.000 2.383 74 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 74 S C 1.846 176.420 174.600 -0.043 0.000 1.026 74 S CA 0.748 58.876 58.200 -0.121 0.000 0.981 74 S CB -0.365 62.753 63.200 -0.136 0.000 0.818 74 S HN 0.552 nan 8.310 nan 0.000 0.472 75 H N 0.158 119.145 119.070 -0.137 0.000 2.289 75 H HA -0.142 4.414 4.556 -0.001 0.000 0.294 75 H C 1.885 177.080 175.328 -0.222 0.000 1.095 75 H CA 1.414 57.330 56.048 -0.220 0.000 1.256 75 H CB -0.872 28.680 29.762 -0.350 0.000 1.359 75 H HN 0.526 nan 8.280 nan 0.000 0.487 76 W N 1.269 122.546 121.300 -0.038 0.000 2.338 76 W HA -0.121 4.538 4.660 -0.001 0.000 0.304 76 W C 2.807 179.301 176.519 -0.042 0.000 1.212 76 W CA 1.393 58.703 57.345 -0.058 0.000 1.264 76 W CB -0.229 29.188 29.460 -0.072 0.000 1.142 76 W HN 0.333 nan 8.180 nan 0.000 0.512 77 E N 0.578 120.876 120.200 0.163 0.000 2.072 77 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 77 E C 1.755 178.389 176.600 0.056 0.000 0.985 77 E CA 1.597 58.052 56.400 0.093 0.000 0.801 77 E CB -0.050 29.678 29.700 0.046 0.000 0.750 77 E HN 0.337 nan 8.360 nan 0.000 0.452 78 E N 0.297 120.515 120.200 0.031 0.000 2.031 78 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 78 E C 2.086 178.683 176.600 -0.006 0.000 0.994 78 E CA 1.000 57.404 56.400 0.007 0.000 0.800 78 E CB -0.197 29.501 29.700 -0.004 0.000 0.752 78 E HN 0.343 nan 8.360 nan 0.000 0.447 79 A N 1.081 123.883 122.820 -0.031 0.000 1.948 79 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 79 A C 2.191 179.785 177.584 0.017 0.000 1.177 79 A CA 1.409 53.415 52.037 -0.053 0.000 0.636 79 A CB -0.718 18.190 19.000 -0.154 0.000 0.815 79 A HN 0.170 nan 8.150 nan 0.000 0.449 80 I N -1.179 119.436 120.570 0.074 0.000 2.163 80 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 80 I C 2.813 178.960 176.117 0.050 0.000 1.081 80 I CA 1.803 63.164 61.300 0.103 0.000 1.353 80 I CB -0.369 37.711 38.000 0.134 0.000 1.054 80 I HN 0.490 nan 8.210 nan 0.000 0.407 81 Q N 0.969 120.789 119.800 0.033 0.000 2.050 81 Q HA -0.259 4.081 4.340 -0.001 0.000 0.202 81 Q C 2.088 178.087 176.000 -0.001 0.000 0.980 81 Q CA 1.752 57.563 55.803 0.013 0.000 0.840 81 Q CB 0.009 28.753 28.738 0.011 0.000 0.898 81 Q HN 0.443 nan 8.270 nan 0.000 0.424 82 E N -0.829 119.367 120.200 -0.006 0.000 2.114 82 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 82 E C 1.852 178.440 176.600 -0.020 0.000 1.008 82 E CA 1.904 58.294 56.400 -0.018 0.000 0.810 82 E CB 0.024 29.707 29.700 -0.029 0.000 0.739 82 E HN 0.379 nan 8.360 nan 0.000 0.456 83 T N -0.029 114.516 114.554 -0.016 0.000 2.901 83 T HA 0.035 4.385 4.350 -0.001 0.000 0.252 83 T C 1.543 176.213 174.700 -0.050 0.000 1.035 83 T CA 0.627 62.712 62.100 -0.026 0.000 1.142 83 T CB 0.140 69.002 68.868 -0.010 0.000 0.869 83 T HN -0.022 nan 8.240 nan 0.000 0.442 84 K N 0.607 120.975 120.400 -0.055 0.000 2.358 84 K HA 0.355 4.675 4.320 -0.001 0.000 0.197 84 K C 1.124 177.691 176.600 -0.055 0.000 1.025 84 K CA 0.137 56.366 56.287 -0.098 0.000 1.104 84 K CB 0.730 33.133 32.500 -0.162 0.000 0.855 84 K HN 0.406 nan 8.250 nan 0.000 0.531 85 G N 1.111 109.893 108.800 -0.030 0.000 2.749 85 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.242 85 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.242 85 G C 0.293 175.188 174.900 -0.009 0.000 1.364 85 G CA -0.204 44.885 45.100 -0.018 0.000 0.888 85 G HN 0.600 nan 8.290 nan 0.000 0.566 86 G N -1.679 107.119 108.800 -0.004 0.000 2.587 86 G HA2 0.454 4.413 3.960 -0.001 0.000 0.212 86 G HA3 0.454 4.413 3.960 -0.001 0.000 0.212 86 G C 0.505 175.409 174.900 0.007 0.000 1.327 86 G CA 1.173 46.275 45.100 0.003 0.000 0.898 86 G HN 2.725 nan 8.290 nan 0.000 0.551 87 A N -0.168 122.659 122.820 0.011 0.000 2.354 87 A HA 0.880 5.199 4.320 -0.001 0.000 0.269 87 A C 1.125 178.717 177.584 0.014 0.000 1.109 87 A CA 1.198 53.242 52.037 0.012 0.000 0.800 87 A CB 0.361 19.370 19.000 0.014 0.000 1.045 87 A HN 2.580 nan 8.150 nan 0.000 0.489 88 A N 2.137 124.965 122.820 0.013 0.000 2.584 88 A HA 0.257 4.576 4.320 -0.001 0.000 0.239 88 A C 0.499 178.093 177.584 0.017 0.000 1.043 88 A CA 0.353 52.400 52.037 0.016 0.000 0.756 88 A CB -0.302 18.705 19.000 0.012 0.000 0.963 88 A HN 0.852 nan 8.150 nan 0.000 0.511 89 N N 1.643 120.355 118.700 0.020 0.000 2.804 89 N HA 0.175 4.914 4.740 -0.001 0.000 0.251 89 N C 0.662 176.182 175.510 0.017 0.000 1.250 89 N CA -0.473 52.586 53.050 0.016 0.000 0.820 89 N CB 0.710 39.202 38.487 0.008 0.000 1.156 89 N HN 0.674 nan 8.380 nan 0.000 0.512 90 R N 0.794 121.307 120.500 0.020 0.000 2.096 90 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 90 R C 1.677 177.996 176.300 0.031 0.000 1.127 90 R CA 1.581 57.697 56.100 0.025 0.000 0.968 90 R CB 0.261 30.576 30.300 0.025 0.000 0.861 90 R HN 0.145 nan 8.270 nan 0.000 0.440 91 K N -0.084 120.332 120.400 0.027 0.000 2.057 91 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 91 K C 1.932 178.541 176.600 0.015 0.000 1.050 91 K CA 1.215 57.522 56.287 0.035 0.000 0.935 91 K CB -0.725 31.796 32.500 0.035 0.000 0.715 91 K HN 0.238 nan 8.250 nan 0.000 0.439 92 L N 0.694 121.902 121.223 -0.026 0.000 2.093 92 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 92 L C 2.305 179.131 176.870 -0.074 0.000 1.085 92 L CA 2.046 56.828 54.840 -0.097 0.000 0.755 92 L CB -0.966 40.978 42.059 -0.192 0.000 0.904 92 L HN 0.239 nan 8.230 nan 0.000 0.435 93 A N -0.701 122.112 122.820 -0.012 0.000 1.892 93 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 93 A C 2.232 179.787 177.584 -0.047 0.000 1.188 93 A CA 2.080 54.132 52.037 0.025 0.000 0.631 93 A CB -0.707 18.338 19.000 0.074 0.000 0.822 93 A HN 0.585 nan 8.150 nan 0.000 0.447 94 E N -0.940 119.276 120.200 0.027 0.000 2.077 94 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 94 E C 2.109 178.804 176.600 0.160 0.000 0.989 94 E CA 1.178 57.666 56.400 0.146 0.000 0.800 94 E CB -0.128 29.731 29.700 0.266 0.000 0.746 94 E HN 0.783 nan 8.360 nan 0.000 0.452 95 E N 0.003 120.238 120.200 0.057 0.000 2.085 95 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 95 E C 2.015 178.543 176.600 -0.120 0.000 0.994 95 E CA 1.391 57.805 56.400 0.023 0.000 0.801 95 E CB 0.014 29.719 29.700 0.008 0.000 0.743 95 E HN 0.298 nan 8.360 nan 0.000 0.453 96 C N -0.028 119.073 119.300 -0.331 0.000 2.462 96 C HA -0.131 4.329 4.460 -0.001 0.000 0.278 96 C C 2.509 176.982 174.990 -0.863 0.000 1.253 96 C CA 0.785 59.360 59.018 -0.739 0.000 1.713 96 C CB -1.275 25.712 27.740 -1.256 0.000 2.049 96 C HN 0.597 nan 8.230 nan 0.000 0.477 97 Y N 0.955 120.641 120.300 -1.024 0.000 2.151 97 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 97 Y C 1.996 177.689 175.900 -0.345 0.000 1.166 97 Y CA 1.663 59.312 58.100 -0.750 0.000 1.163 97 Y CB -0.695 37.397 38.460 -0.613 0.000 0.974 97 Y HN 0.320 nan 8.280 nan 0.000 0.511 98 F N -1.140 118.672 119.950 -0.231 0.000 2.293 98 F HA -0.082 4.445 4.527 -0.001 0.000 0.297 98 F C 2.101 177.795 175.800 -0.178 0.000 1.089 98 F CA 0.816 58.676 58.000 -0.233 0.000 1.377 98 F CB -0.812 38.133 39.000 -0.091 0.000 1.051 98 F HN 0.165 nan 8.300 nan 0.000 0.511 99 L N -0.879 120.336 121.223 -0.013 0.000 2.093 99 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 99 L C 2.097 178.970 176.870 0.004 0.000 1.085 99 L CA 1.660 56.491 54.840 -0.015 0.000 0.755 99 L CB -1.213 40.820 42.059 -0.043 0.000 0.904 99 L HN 0.345 nan 8.230 nan 0.000 0.435 100 W N 0.876 122.045 121.300 -0.218 0.000 2.355 100 W HA -0.228 4.432 4.660 -0.001 0.000 0.309 100 W C 2.679 179.122 176.519 -0.127 0.000 1.206 100 W CA 2.477 59.752 57.345 -0.117 0.000 1.284 100 W CB -0.122 29.326 29.460 -0.021 0.000 1.145 100 W HN 0.138 nan 8.180 nan 0.000 0.502 101 K N 0.204 120.515 120.400 -0.150 0.000 2.025 101 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 101 K C 2.361 178.804 176.600 -0.262 0.000 1.049 101 K CA 2.075 58.152 56.287 -0.351 0.000 0.933 101 K CB -0.501 31.768 32.500 -0.384 0.000 0.714 101 K HN 0.249 nan 8.250 nan 0.000 0.438 102 S N -0.258 115.364 115.700 -0.131 0.000 2.383 102 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 102 S C 1.962 176.508 174.600 -0.090 0.000 1.026 102 S CA 1.671 59.824 58.200 -0.079 0.000 0.981 102 S CB -0.687 62.497 63.200 -0.027 0.000 0.818 102 S HN 0.290 nan 8.310 nan 0.000 0.472 103 T N 3.384 117.881 114.554 -0.095 0.000 2.708 103 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 103 T C 2.062 176.744 174.700 -0.030 0.000 1.037 103 T CA 1.636 63.724 62.100 -0.020 0.000 1.146 103 T CB -0.387 68.461 68.868 -0.033 0.000 0.865 103 T HN 0.730 nan 8.240 nan 0.000 0.435 104 R N 1.230 121.578 120.500 -0.254 0.000 2.115 104 R HA 0.077 4.417 4.340 -0.001 0.000 0.230 104 R C 2.271 178.474 176.300 -0.160 0.000 1.111 104 R CA 1.124 57.059 56.100 -0.275 0.000 0.976 104 R CB -0.776 29.165 30.300 -0.598 0.000 0.870 104 R HN 0.329 nan 8.270 nan 0.000 0.445 105 L N 0.907 122.027 121.223 -0.171 0.000 2.072 105 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 105 L C 2.903 179.717 176.870 -0.094 0.000 1.079 105 L CA 1.363 56.135 54.840 -0.114 0.000 0.752 105 L CB -0.477 41.521 42.059 -0.102 0.000 0.906 105 L HN 0.308 nan 8.230 nan 0.000 0.436 106 Q N -0.572 119.164 119.800 -0.107 0.000 2.112 106 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 106 Q C 1.632 177.459 176.000 -0.288 0.000 0.987 106 Q CA 1.499 57.184 55.803 -0.198 0.000 0.858 106 Q CB 0.075 28.671 28.738 -0.237 0.000 0.905 106 Q HN 0.565 nan 8.270 nan 0.000 0.420 107 H N -1.517 117.503 119.070 -0.083 0.000 2.529 107 H HA 0.187 4.743 4.556 -0.001 0.000 0.277 107 H C -0.227 175.063 175.328 -0.065 0.000 1.004 107 H CA 0.062 56.068 56.048 -0.069 0.000 1.167 107 H CB 0.190 29.909 29.762 -0.072 0.000 1.445 107 H HN 0.245 nan 8.280 nan 0.000 0.554 108 M N 1.367 120.964 119.600 -0.004 0.000 2.077 108 M HA 0.198 4.677 4.480 -0.001 0.000 0.348 108 M C -0.391 175.894 176.300 -0.026 0.000 1.252 108 M CA 0.247 55.538 55.300 -0.015 0.000 1.096 108 M CB 1.209 33.791 32.600 -0.030 0.000 1.568 108 M HN -0.129 nan 8.290 nan 0.000 0.456 109 T N 3.664 118.206 114.554 -0.020 0.000 2.956 109 T HA 0.502 4.852 4.350 -0.001 0.000 0.312 109 T C -0.510 174.167 174.700 -0.038 0.000 1.151 109 T CA -0.785 61.298 62.100 -0.029 0.000 1.024 109 T CB 1.526 70.376 68.868 -0.030 0.000 1.140 109 T HN 0.467 nan 8.240 nan 0.000 0.473 110 L N 2.395 123.583 121.223 -0.058 0.000 2.331 110 L HA 0.583 4.923 4.340 -0.001 0.000 0.278 110 L C 1.034 177.851 176.870 -0.089 0.000 1.106 110 L CA -0.803 53.975 54.840 -0.102 0.000 0.824 110 L CB 0.569 42.510 42.059 -0.197 0.000 1.142 110 L HN 0.786 nan 8.230 nan 0.000 0.443 111 A N 2.760 125.531 122.820 -0.081 0.000 2.445 111 A HA 0.107 4.427 4.320 -0.001 0.000 0.242 111 A C 1.185 178.723 177.584 -0.076 0.000 1.075 111 A CA -0.407 51.592 52.037 -0.062 0.000 0.777 111 A CB 0.337 19.308 19.000 -0.048 0.000 1.013 111 A HN 0.829 nan 8.150 nan 0.000 0.493 112 E N 1.354 121.524 120.200 -0.051 0.000 2.097 112 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 112 E C 1.452 178.020 176.600 -0.053 0.000 1.000 112 E CA 1.931 58.305 56.400 -0.044 0.000 0.804 112 E CB -0.361 29.324 29.700 -0.024 0.000 0.740 112 E HN 0.896 nan 8.360 nan 0.000 0.454 113 D N 0.291 120.662 120.400 -0.049 0.000 2.178 113 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 113 D C 2.018 178.275 176.300 -0.072 0.000 0.974 113 D CA 0.676 54.648 54.000 -0.047 0.000 0.841 113 D CB -0.680 40.101 40.800 -0.032 0.000 0.953 113 D HN 0.085 nan 8.370 nan 0.000 0.478 114 V N 0.711 120.566 119.914 -0.098 0.000 2.358 114 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 114 V C 2.506 178.459 176.094 -0.234 0.000 1.047 114 V CA 1.739 63.950 62.300 -0.148 0.000 1.035 114 V CB -0.539 31.193 31.823 -0.152 0.000 0.658 114 V HN 0.168 nan 8.190 nan 0.000 0.452 115 K N 0.559 120.806 120.400 -0.255 0.000 2.009 115 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 115 K C 2.351 178.875 176.600 -0.128 0.000 1.049 115 K CA 1.644 57.732 56.287 -0.332 0.000 0.929 115 K CB -0.537 31.853 32.500 -0.184 0.000 0.714 115 K HN 0.458 nan 8.250 nan 0.000 0.440 116 A N 1.932 124.712 122.820 -0.067 0.000 1.908 116 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 116 A C 2.145 179.708 177.584 -0.034 0.000 1.181 116 A CA 1.848 53.870 52.037 -0.025 0.000 0.627 116 A CB -0.574 18.413 19.000 -0.021 0.000 0.818 116 A HN 0.381 nan 8.150 nan 0.000 0.445 117 M N -0.412 119.149 119.600 -0.065 0.000 2.064 117 M HA -0.103 4.377 4.480 -0.001 0.000 0.260 117 M C 2.063 178.323 176.300 -0.066 0.000 1.073 117 M CA 1.933 57.201 55.300 -0.052 0.000 1.124 117 M CB -0.462 32.107 32.600 -0.051 0.000 1.326 117 M HN 0.384 nan 8.290 nan 0.000 0.410 118 L N 0.273 121.404 121.223 -0.152 0.000 2.137 118 L HA -0.264 4.075 4.340 -0.001 0.000 0.213 118 L C 2.339 179.174 176.870 -0.058 0.000 1.085 118 L CA 1.943 56.666 54.840 -0.195 0.000 0.760 118 L CB -1.121 40.689 42.059 -0.414 0.000 0.893 118 L HN 0.462 nan 8.230 nan 0.000 0.434 119 T N -1.670 112.896 114.554 0.019 0.000 2.708 119 T HA -0.229 4.120 4.350 -0.001 0.000 0.266 119 T C 1.861 176.565 174.700 0.007 0.000 1.037 119 T CA 1.519 63.642 62.100 0.039 0.000 1.146 119 T CB -0.221 68.684 68.868 0.063 0.000 0.865 119 T HN 0.455 nan 8.240 nan 0.000 0.435 120 E N 1.432 121.634 120.200 0.003 0.000 2.031 120 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 120 E C 2.347 178.956 176.600 0.014 0.000 0.994 120 E CA 0.988 57.392 56.400 0.007 0.000 0.800 120 E CB -0.909 28.795 29.700 0.007 0.000 0.752 120 E HN 0.657 nan 8.360 nan 0.000 0.447 121 L N -0.110 121.125 121.223 0.021 0.000 2.079 121 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 121 L C 3.232 180.127 176.870 0.042 0.000 1.081 121 L CA 2.142 57.009 54.840 0.046 0.000 0.752 121 L CB -0.549 41.565 42.059 0.091 0.000 0.896 121 L HN 0.278 nan 8.230 nan 0.000 0.433 122 R N 0.456 120.968 120.500 0.020 0.000 2.148 122 R HA -0.165 4.175 4.340 -0.001 0.000 0.227 122 R C 2.206 178.516 176.300 0.018 0.000 1.103 122 R CA 1.088 57.198 56.100 0.017 0.000 0.983 122 R CB 0.058 30.348 30.300 -0.015 0.000 0.874 122 R HN 0.287 nan 8.270 nan 0.000 0.451 123 K N -0.059 120.348 120.400 0.013 0.000 2.152 123 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 123 K C 1.484 178.095 176.600 0.019 0.000 1.048 123 K CA 1.868 58.162 56.287 0.012 0.000 0.933 123 K CB 0.072 32.577 32.500 0.009 0.000 0.721 123 K HN 0.365 nan 8.250 nan 0.000 0.447 124 E N -0.351 119.864 120.200 0.026 0.000 2.372 124 E HA 0.016 4.365 4.350 -0.001 0.000 0.201 124 E C 0.030 176.652 176.600 0.036 0.000 0.938 124 E CA 0.078 56.496 56.400 0.029 0.000 0.944 124 E CB 1.024 30.740 29.700 0.027 0.000 0.937 124 E HN 0.066 nan 8.360 nan 0.000 0.495 125 V N -1.285 118.659 119.914 0.050 0.000 3.159 125 V HA 0.538 4.657 4.120 -0.001 0.000 0.308 125 V C -0.662 175.485 176.094 0.088 0.000 1.190 125 V CA -1.495 60.844 62.300 0.065 0.000 1.037 125 V CB 2.027 33.892 31.823 0.070 0.000 1.060 125 V HN -0.098 nan 8.190 nan 0.000 0.437 126 R N 1.344 121.909 120.500 0.108 0.000 2.582 126 R HA 0.656 4.996 4.340 -0.001 0.000 0.271 126 R C -0.896 175.536 176.300 0.219 0.000 1.078 126 R CA -0.326 55.859 56.100 0.142 0.000 1.127 126 R CB 0.624 31.012 30.300 0.146 0.000 1.038 126 R HN 0.752 nan 8.270 nan 0.000 0.500 127 L N 3.021 124.397 121.223 0.256 0.000 2.410 127 L HA 0.560 4.900 4.340 -0.001 0.000 0.270 127 L C -0.630 176.563 176.870 0.537 0.000 0.983 127 L CA -0.766 54.324 54.840 0.417 0.000 0.822 127 L CB 1.975 44.194 42.059 0.267 0.000 1.285 127 L HN 0.359 nan 8.230 nan 0.000 0.409 128 L N 3.535 125.088 121.223 0.550 0.000 2.408 128 L HA 0.583 4.923 4.340 -0.001 0.000 0.268 128 L C -1.542 175.350 176.870 0.038 0.000 0.986 128 L CA -0.707 54.259 54.840 0.209 0.000 0.820 128 L CB 2.394 44.377 42.059 -0.126 0.000 1.303 128 L HN 0.491 nan 8.230 nan 0.000 0.411 129 L N 5.001 125.980 121.223 -0.406 0.000 2.275 129 L HA 0.529 4.869 4.340 -0.001 0.000 0.288 129 L C -1.165 175.538 176.870 -0.278 0.000 1.046 129 L CA -0.144 54.380 54.840 -0.527 0.000 0.805 129 L CB 1.433 42.907 42.059 -0.975 0.000 1.193 129 L HN 0.626 nan 8.230 nan 0.000 0.426 130 L N 5.126 126.253 121.223 -0.161 0.000 2.377 130 L HA 0.599 4.939 4.340 -0.001 0.000 0.270 130 L C -0.701 176.111 176.870 -0.096 0.000 0.991 130 L CA 0.225 54.963 54.840 -0.169 0.000 0.851 130 L CB 1.515 43.441 42.059 -0.221 0.000 1.218 130 L HN 0.669 nan 8.230 nan 0.000 0.420 131 T N 3.533 118.029 114.554 -0.097 0.000 2.881 131 T HA 0.547 4.897 4.350 -0.001 0.000 0.290 131 T C -0.332 174.343 174.700 -0.042 0.000 1.000 131 T CA -0.578 61.492 62.100 -0.050 0.000 0.978 131 T CB 0.673 69.511 68.868 -0.050 0.000 0.997 131 T HN 0.594 nan 8.240 nan 0.000 0.443 132 N N 1.886 120.578 118.700 -0.014 0.000 2.483 132 N HA 0.765 5.504 4.740 -0.001 0.000 0.269 132 N C 0.443 175.959 175.510 0.010 0.000 1.209 132 N CA 0.929 53.976 53.050 -0.004 0.000 0.969 132 N CB 1.176 39.671 38.487 0.014 0.000 1.173 132 N HN 1.187 nan 8.380 nan 0.000 0.475 133 G N -0.060 108.751 108.800 0.019 0.000 2.392 133 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.677 133 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.677 133 G C -1.473 173.454 174.900 0.045 0.000 1.334 133 G CA -0.654 44.466 45.100 0.034 0.000 0.961 133 G HN 0.844 nan 8.290 nan 0.000 0.616 134 D N -0.385 120.051 120.400 0.059 0.000 2.399 134 D HA 0.400 5.040 4.640 -0.001 0.000 0.241 134 D C 1.532 177.867 176.300 0.060 0.000 1.133 134 D CA 0.021 54.078 54.000 0.095 0.000 0.890 134 D CB 1.006 41.851 40.800 0.075 0.000 1.201 134 D HN 0.740 nan 8.370 nan 0.000 0.432 135 R N 1.302 121.851 120.500 0.082 0.000 2.136 135 R HA -0.360 3.979 4.340 -0.001 0.000 0.242 135 R C 2.006 178.332 176.300 0.043 0.000 1.131 135 R CA 2.315 58.448 56.100 0.055 0.000 0.937 135 R CB -0.333 30.009 30.300 0.069 0.000 0.863 135 R HN 0.835 nan 8.270 nan 0.000 0.435 136 Q N -0.676 119.154 119.800 0.049 0.000 2.050 136 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 136 Q C 1.796 177.814 176.000 0.031 0.000 0.980 136 Q CA 2.318 58.146 55.803 0.041 0.000 0.840 136 Q CB -0.025 28.740 28.738 0.044 0.000 0.898 136 Q HN 0.425 nan 8.270 nan 0.000 0.424 137 T N 1.150 115.714 114.554 0.018 0.000 2.708 137 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 137 T C 1.778 176.493 174.700 0.024 0.000 1.037 137 T CA 1.317 63.435 62.100 0.029 0.000 1.146 137 T CB -0.149 68.736 68.868 0.029 0.000 0.865 137 T HN 0.296 nan 8.240 nan 0.000 0.435 138 Q N 0.690 120.501 119.800 0.018 0.000 2.079 138 Q HA 0.069 4.408 4.340 -0.001 0.000 0.200 138 Q C 2.598 178.601 176.000 0.005 0.000 0.974 138 Q CA 1.026 56.835 55.803 0.009 0.000 0.840 138 Q CB -0.301 28.438 28.738 0.002 0.000 0.898 138 Q HN 0.372 nan 8.270 nan 0.000 0.430 139 R N 0.930 121.436 120.500 0.011 0.000 2.096 139 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 139 R C 2.034 178.342 176.300 0.014 0.000 1.127 139 R CA 0.910 57.017 56.100 0.012 0.000 0.968 139 R CB -0.259 30.052 30.300 0.018 0.000 0.861 139 R HN 0.485 nan 8.270 nan 0.000 0.440 140 E N 0.617 120.828 120.200 0.018 0.000 2.077 140 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 140 E C 1.986 178.588 176.600 0.002 0.000 0.989 140 E CA 1.214 57.623 56.400 0.015 0.000 0.800 140 E CB 0.039 29.753 29.700 0.024 0.000 0.746 140 E HN 0.297 nan 8.360 nan 0.000 0.452 141 K N 0.427 120.826 120.400 -0.001 0.000 2.025 141 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 141 K C 2.177 178.776 176.600 -0.002 0.000 1.049 141 K CA 1.048 57.330 56.287 -0.010 0.000 0.933 141 K CB -0.159 32.336 32.500 -0.009 0.000 0.714 141 K HN 0.081 nan 8.250 nan 0.000 0.438 142 I N 1.307 121.878 120.570 0.002 0.000 2.194 142 I HA -0.328 3.842 4.170 -0.001 0.000 0.246 142 I C 2.602 178.736 176.117 0.028 0.000 1.093 142 I CA 1.446 62.754 61.300 0.013 0.000 1.355 142 I CB -0.209 37.793 38.000 0.003 0.000 1.046 142 I HN 0.298 nan 8.210 nan 0.000 0.413 143 E N 1.011 121.223 120.200 0.020 0.000 2.072 143 E HA -0.215 4.134 4.350 -0.001 0.000 0.190 143 E C 2.315 178.923 176.600 0.013 0.000 0.982 143 E CA 1.105 57.517 56.400 0.020 0.000 0.803 143 E CB -0.051 29.657 29.700 0.014 0.000 0.755 143 E HN 0.473 nan 8.360 nan 0.000 0.453 144 A N 0.755 123.575 122.820 -0.000 0.000 1.940 144 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 144 A C 2.402 179.979 177.584 -0.011 0.000 1.176 144 A CA 1.645 53.673 52.037 -0.015 0.000 0.631 144 A CB -0.924 18.057 19.000 -0.031 0.000 0.814 144 A HN 0.659 nan 8.150 nan 0.000 0.446 145 C N -3.628 115.674 119.300 0.004 0.000 2.754 145 C HA 0.682 5.141 4.460 -0.001 0.000 0.276 145 C C 1.459 176.476 174.990 0.046 0.000 1.264 145 C CA -0.316 58.708 59.018 0.010 0.000 1.700 145 C CB -1.025 26.717 27.740 0.004 0.000 1.885 145 C HN 1.980 nan 8.230 nan 0.000 0.607 146 A N 0.241 123.097 122.820 0.059 0.000 2.822 146 A HA -0.273 4.046 4.320 -0.001 0.000 0.287 146 A C 1.071 178.763 177.584 0.180 0.000 1.479 146 A CA 1.107 53.198 52.037 0.090 0.000 0.779 146 A CB -2.465 16.579 19.000 0.074 0.000 1.022 146 A HN 1.940 nan 8.150 nan 0.000 0.532 147 C N -2.531 116.888 119.300 0.200 0.000 2.926 147 C HA 0.412 4.872 4.460 -0.001 0.000 0.272 147 C C 1.986 177.247 174.990 0.452 0.000 1.249 147 C CA 0.954 60.184 59.018 0.354 0.000 1.691 147 C CB -0.600 27.293 27.740 0.255 0.000 1.983 147 C HN 0.819 nan 8.230 nan 0.000 0.615 148 Q N 2.730 122.693 119.800 0.272 0.000 2.181 148 Q HA -0.186 4.153 4.340 -0.001 0.000 0.205 148 Q C 2.299 178.435 176.000 0.226 0.000 0.980 148 Q CA 2.319 58.276 55.803 0.257 0.000 0.862 148 Q CB -0.097 28.716 28.738 0.125 0.000 0.905 148 Q HN 0.873 nan 8.270 nan 0.000 0.429 149 S N -0.959 114.796 115.700 0.092 0.000 2.469 149 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 149 S C 1.207 175.676 174.600 -0.218 0.000 0.998 149 S CA 0.757 58.901 58.200 -0.092 0.000 0.957 149 S CB -0.460 62.607 63.200 -0.222 0.000 0.764 149 S HN 0.567 nan 8.310 nan 0.000 0.514 150 Y N 0.415 120.676 120.300 -0.065 0.000 2.546 150 Y HA 0.416 4.965 4.550 -0.001 0.000 0.287 150 Y C 0.237 175.800 175.900 -0.561 0.000 1.158 150 Y CA -0.339 57.554 58.100 -0.345 0.000 1.307 150 Y CB -0.063 38.073 38.460 -0.539 0.000 1.036 150 Y HN 0.225 nan 8.280 nan 0.000 0.532 151 F N -0.572 119.436 119.950 0.098 0.000 2.561 151 F HA 0.276 4.803 4.527 -0.001 0.000 0.321 151 F C 0.864 176.690 175.800 0.044 0.000 1.065 151 F CA -1.317 56.731 58.000 0.080 0.000 0.934 151 F CB 1.216 40.262 39.000 0.077 0.000 1.215 151 F HN -0.190 nan 8.300 nan 0.000 0.471 152 D N 1.037 121.581 120.400 0.241 0.000 2.277 152 D HA 0.202 4.842 4.640 -0.001 0.000 0.208 152 D C 0.339 176.707 176.300 0.114 0.000 0.962 152 D CA 0.857 54.939 54.000 0.137 0.000 0.865 152 D CB 0.422 41.290 40.800 0.113 0.000 0.939 152 D HN 0.433 nan 8.370 nan 0.000 0.510 153 A N -0.283 122.619 122.820 0.137 0.000 2.610 153 A HA 0.577 4.897 4.320 -0.001 0.000 0.291 153 A C -1.561 176.022 177.584 -0.002 0.000 1.086 153 A CA -0.534 51.529 52.037 0.043 0.000 0.677 153 A CB 1.865 20.852 19.000 -0.022 0.000 1.278 153 A HN -0.106 nan 8.150 nan 0.000 0.414 154 V N 0.626 120.512 119.914 -0.046 0.000 2.668 154 V HA 0.593 4.712 4.120 -0.001 0.000 0.304 154 V C -1.045 175.003 176.094 -0.076 0.000 1.071 154 V CA -0.438 61.794 62.300 -0.112 0.000 0.894 154 V CB 1.793 33.564 31.823 -0.086 0.000 1.008 154 V HN 0.891 nan 8.190 nan 0.000 0.425 155 V N 5.254 125.103 119.914 -0.108 0.000 2.638 155 V HA 0.595 4.714 4.120 -0.001 0.000 0.306 155 V C -0.606 175.438 176.094 -0.084 0.000 1.052 155 V CA -0.675 61.590 62.300 -0.058 0.000 0.885 155 V CB 2.241 34.039 31.823 -0.041 0.000 0.999 155 V HN 0.572 nan 8.190 nan 0.000 0.424 156 V N 3.430 123.307 119.914 -0.060 0.000 2.409 156 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 156 V C 1.321 177.377 176.094 -0.062 0.000 1.020 156 V CA 0.333 62.600 62.300 -0.055 0.000 0.848 156 V CB 1.411 33.216 31.823 -0.030 0.000 0.990 156 V HN 0.961 nan 8.190 nan 0.000 0.430 157 G N 3.602 112.366 108.800 -0.061 0.000 2.442 157 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 157 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 157 G C 1.508 176.383 174.900 -0.043 0.000 1.141 157 G CA 0.988 46.049 45.100 -0.065 0.000 0.763 157 G HN 0.943 nan 8.290 nan 0.000 0.554 158 G N 0.332 109.127 108.800 -0.009 0.000 2.498 158 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.219 158 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.219 158 G C 1.502 176.405 174.900 0.004 0.000 1.119 158 G CA 0.876 45.989 45.100 0.022 0.000 0.766 158 G HN 0.559 nan 8.290 nan 0.000 0.552 159 E N -0.586 119.598 120.200 -0.027 0.000 2.447 159 E HA 0.081 4.430 4.350 -0.001 0.000 0.195 159 E C 0.741 177.282 176.600 -0.098 0.000 1.028 159 E CA 0.082 56.456 56.400 -0.043 0.000 0.876 159 E CB 0.262 29.938 29.700 -0.039 0.000 0.885 159 E HN 0.343 nan 8.360 nan 0.000 0.500 160 Q N -0.073 119.652 119.800 -0.126 0.000 2.252 160 Q HA 0.252 4.591 4.340 -0.001 0.000 0.256 160 Q C 1.028 176.951 176.000 -0.127 0.000 1.020 160 Q CA -0.250 55.434 55.803 -0.198 0.000 0.913 160 Q CB 1.017 29.593 28.738 -0.271 0.000 1.286 160 Q HN 0.113 nan 8.270 nan 0.000 0.480 161 R N -0.675 119.749 120.500 -0.126 0.000 2.153 161 R HA 0.093 4.432 4.340 -0.001 0.000 0.218 161 R C -0.074 176.197 176.300 -0.048 0.000 1.072 161 R CA 0.980 57.039 56.100 -0.069 0.000 0.990 161 R CB 0.428 30.698 30.300 -0.051 0.000 0.889 161 R HN 0.493 nan 8.270 nan 0.000 0.452 162 E N 0.191 120.358 120.200 -0.055 0.000 2.393 162 E HA 0.188 4.537 4.350 -0.001 0.000 0.273 162 E C -1.219 175.351 176.600 -0.049 0.000 0.918 162 E CA -0.998 55.382 56.400 -0.033 0.000 0.773 162 E CB 2.154 31.849 29.700 -0.009 0.000 1.275 162 E HN 0.336 nan 8.360 nan 0.000 0.451 163 E N 0.521 120.703 120.200 -0.029 0.000 2.396 163 E HA 0.454 4.803 4.350 -0.001 0.000 0.251 163 E C -0.787 175.811 176.600 -0.004 0.000 0.949 163 E CA -1.076 55.299 56.400 -0.041 0.000 0.834 163 E CB 1.018 30.699 29.700 -0.032 0.000 1.309 163 E HN 0.123 nan 8.360 nan 0.000 0.405 164 K N 1.185 121.583 120.400 -0.004 0.000 2.489 164 K HA 0.060 4.380 4.320 -0.001 0.000 0.278 164 K C -1.727 174.931 176.600 0.097 0.000 1.000 164 K CA -0.839 55.509 56.287 0.103 0.000 1.012 164 K CB 0.396 32.958 32.500 0.104 0.000 0.903 164 K HN 0.391 nan 8.250 nan 0.000 0.485 165 P HA 0.091 nan 4.420 nan 0.000 0.269 165 P C -0.600 176.792 177.300 0.153 0.000 1.478 165 P CA -0.097 63.113 63.100 0.183 0.000 1.045 165 P CB 0.455 32.201 31.700 0.076 0.000 1.512 166 A N 2.888 125.778 122.820 0.117 0.000 2.546 166 A HA 0.202 4.522 4.320 -0.001 0.000 0.243 166 A C -0.968 176.688 177.584 0.119 0.000 1.063 166 A CA -0.667 51.417 52.037 0.078 0.000 0.757 166 A CB -0.302 18.724 19.000 0.043 0.000 0.991 166 A HN 0.104 nan 8.150 nan 0.000 0.503 167 P HA -0.137 nan 4.420 nan 0.000 0.222 167 P C 1.580 178.688 177.300 -0.321 0.000 1.153 167 P CA 1.511 64.509 63.100 -0.171 0.000 0.798 167 P CB -0.138 31.358 31.700 -0.339 0.000 0.796 168 S N 0.336 115.983 115.700 -0.089 0.000 2.392 168 S HA -0.230 4.239 4.470 -0.001 0.000 0.232 168 S C 2.052 176.686 174.600 0.056 0.000 1.041 168 S CA 1.296 59.527 58.200 0.052 0.000 1.026 168 S CB -1.798 61.456 63.200 0.090 0.000 0.845 168 S HN 0.123 nan 8.310 nan 0.000 0.465 169 I N -0.281 120.287 120.570 -0.004 0.000 2.353 169 I HA -0.020 4.149 4.170 -0.001 0.000 0.248 169 I C 1.876 177.941 176.117 -0.087 0.000 1.119 169 I CA 1.114 62.374 61.300 -0.067 0.000 1.417 169 I CB -0.100 37.785 38.000 -0.190 0.000 1.078 169 I HN 0.224 nan 8.210 nan 0.000 0.421 170 F N -0.054 119.875 119.950 -0.035 0.000 2.146 170 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 170 F C 2.120 178.014 175.800 0.157 0.000 1.096 170 F CA 1.453 59.488 58.000 0.059 0.000 1.275 170 F CB -0.906 38.081 39.000 -0.022 0.000 1.008 170 F HN 0.073 nan 8.300 nan 0.000 0.480 171 Y N -1.541 118.956 120.300 0.328 0.000 2.242 171 Y HA -0.248 4.302 4.550 -0.001 0.000 0.291 171 Y C 2.355 178.360 175.900 0.175 0.000 1.137 171 Y CA 0.644 58.878 58.100 0.223 0.000 1.181 171 Y CB -1.668 36.896 38.460 0.173 0.000 0.989 171 Y HN 0.136 nan 8.280 nan 0.000 0.527 172 Y N -0.179 120.236 120.300 0.193 0.000 2.128 172 Y HA -0.308 4.242 4.550 -0.001 0.000 0.284 172 Y C 2.469 178.390 175.900 0.034 0.000 1.154 172 Y CA 1.399 59.549 58.100 0.083 0.000 1.149 172 Y CB -0.827 37.642 38.460 0.015 0.000 0.976 172 Y HN 0.146 nan 8.280 nan 0.000 0.505 173 C N -0.670 118.618 119.300 -0.021 0.000 2.413 173 C HA -0.242 4.217 4.460 -0.001 0.000 0.276 173 C C 3.013 177.956 174.990 -0.079 0.000 1.248 173 C CA 1.162 60.047 59.018 -0.222 0.000 1.742 173 C CB -1.738 25.721 27.740 -0.469 0.000 2.017 173 C HN 0.800 nan 8.230 nan 0.000 0.481 174 C N 1.044 120.441 119.300 0.162 0.000 2.429 174 C HA -0.106 4.354 4.460 -0.001 0.000 0.277 174 C C 2.558 177.591 174.990 0.070 0.000 1.262 174 C CA 1.124 60.270 59.018 0.213 0.000 1.733 174 C CB -1.530 26.375 27.740 0.275 0.000 2.010 174 C HN 0.655 nan 8.230 nan 0.000 0.483 175 N N 1.088 119.793 118.700 0.009 0.000 2.120 175 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 175 N C 1.657 177.097 175.510 -0.117 0.000 1.024 175 N CA 1.004 54.027 53.050 -0.045 0.000 0.852 175 N CB -0.647 37.813 38.487 -0.044 0.000 1.003 175 N HN 0.491 nan 8.380 nan 0.000 0.424 176 L N 0.681 121.752 121.223 -0.253 0.000 2.043 176 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 176 L C 1.961 178.771 176.870 -0.100 0.000 1.075 176 L CA 1.107 55.803 54.840 -0.239 0.000 0.752 176 L CB -0.276 41.580 42.059 -0.338 0.000 0.891 176 L HN 0.146 nan 8.230 nan 0.000 0.432 177 L N -1.065 120.129 121.223 -0.049 0.000 2.509 177 L HA 0.145 4.485 4.340 -0.001 0.000 0.222 177 L C 1.304 178.192 176.870 0.030 0.000 1.123 177 L CA 0.445 55.295 54.840 0.017 0.000 0.856 177 L CB -0.334 41.774 42.059 0.082 0.000 0.985 177 L HN 0.472 nan 8.230 nan 0.000 0.456 178 G N 1.420 110.231 108.800 0.019 0.000 2.246 178 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.273 178 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.273 178 G C 0.043 174.967 174.900 0.040 0.000 1.055 178 G CA 0.393 45.507 45.100 0.023 0.000 0.851 178 G HN 0.301 nan 8.290 nan 0.000 0.500 179 V N -4.982 114.970 119.914 0.064 0.000 3.155 179 V HA 0.923 5.043 4.120 -0.001 0.000 0.313 179 V C -0.078 176.062 176.094 0.077 0.000 1.162 179 V CA -1.376 60.966 62.300 0.069 0.000 1.048 179 V CB 2.025 33.902 31.823 0.091 0.000 1.092 179 V HN 0.214 nan 8.190 nan 0.000 0.447 180 Q N 0.717 120.552 119.800 0.058 0.000 2.214 180 Q HA 0.464 4.803 4.340 -0.001 0.000 0.251 180 Q C -2.062 173.980 176.000 0.069 0.000 0.936 180 Q CA -2.075 53.761 55.803 0.056 0.000 0.894 180 Q CB 1.799 30.549 28.738 0.021 0.000 1.252 180 Q HN 0.544 nan 8.270 nan 0.000 0.448 181 P HA -0.135 nan 4.420 nan 0.000 0.216 181 P C 1.029 178.329 177.300 0.001 0.000 1.150 181 P CA 1.539 64.698 63.100 0.100 0.000 0.837 181 P CB 0.142 31.955 31.700 0.189 0.000 0.786 182 G N -0.520 108.277 108.800 -0.005 0.000 2.535 182 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 182 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 182 G C 0.828 175.688 174.900 -0.067 0.000 1.122 182 G CA 0.641 45.716 45.100 -0.042 0.000 0.769 182 G HN 0.230 nan 8.290 nan 0.000 0.549 183 D N -0.741 119.626 120.400 -0.055 0.000 2.363 183 D HA 0.155 4.795 4.640 -0.001 0.000 0.214 183 D C 0.235 176.473 176.300 -0.103 0.000 1.093 183 D CA 0.014 53.976 54.000 -0.064 0.000 0.837 183 D CB 0.464 41.249 40.800 -0.025 0.000 0.948 183 D HN 0.123 nan 8.370 nan 0.000 0.507 184 C N 0.717 119.918 119.300 -0.165 0.000 2.507 184 C HA 0.598 5.058 4.460 -0.001 0.000 0.319 184 C C 0.166 174.946 174.990 -0.351 0.000 1.208 184 C CA -0.765 58.061 59.018 -0.320 0.000 1.619 184 C CB 2.183 29.611 27.740 -0.519 0.000 2.230 184 C HN -0.084 nan 8.230 nan 0.000 0.492 185 V N 3.957 123.648 119.914 -0.372 0.000 2.448 185 V HA 0.464 4.583 4.120 -0.001 0.000 0.295 185 V C -0.111 175.797 176.094 -0.309 0.000 1.025 185 V CA -0.326 61.803 62.300 -0.285 0.000 0.859 185 V CB 1.549 33.250 31.823 -0.202 0.000 0.988 185 V HN 0.859 nan 8.190 nan 0.000 0.431 186 M N 6.520 126.011 119.600 -0.181 0.000 2.157 186 M HA 0.582 5.061 4.480 -0.001 0.000 0.354 186 M C -1.005 175.278 176.300 -0.029 0.000 1.170 186 M CA 0.032 55.319 55.300 -0.022 0.000 1.060 186 M CB 1.244 33.922 32.600 0.131 0.000 1.615 186 M HN 0.387 nan 8.290 nan 0.000 0.460 187 V N 5.041 124.900 119.914 -0.092 0.000 2.495 187 V HA 1.002 5.122 4.120 -0.001 0.000 0.298 187 V C 0.297 176.426 176.094 0.058 0.000 1.031 187 V CA -0.253 61.991 62.300 -0.093 0.000 0.871 187 V CB 1.142 32.720 31.823 -0.407 0.000 0.988 187 V HN 1.011 nan 8.190 nan 0.000 0.432 188 G N 2.777 111.669 108.800 0.153 0.000 2.466 188 G HA2 0.428 4.387 3.960 -0.001 0.000 0.291 188 G HA3 0.428 4.387 3.960 -0.001 0.000 0.291 188 G C -0.493 174.578 174.900 0.285 0.000 1.460 188 G CA 0.117 45.341 45.100 0.206 0.000 0.791 188 G HN 0.589 nan 8.290 nan 0.000 0.505 189 D N -1.167 119.391 120.400 0.264 0.000 2.349 189 D HA 0.131 4.770 4.640 -0.001 0.000 0.214 189 D C 0.228 176.807 176.300 0.465 0.000 1.063 189 D CA 0.234 54.425 54.000 0.318 0.000 0.847 189 D CB 0.568 41.469 40.800 0.167 0.000 0.933 189 D HN 0.198 nan 8.370 nan 0.000 0.513 190 T N 1.298 116.046 114.554 0.322 0.000 2.815 190 T HA 0.308 4.657 4.350 -0.001 0.000 0.289 190 T C 1.422 176.133 174.700 0.017 0.000 1.000 190 T CA -0.594 61.618 62.100 0.186 0.000 0.958 190 T CB 1.805 70.749 68.868 0.127 0.000 0.944 190 T HN -0.083 nan 8.240 nan 0.000 0.442 191 L N 1.919 123.029 121.223 -0.188 0.000 2.079 191 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 191 L C 2.583 179.355 176.870 -0.162 0.000 1.081 191 L CA 1.213 55.844 54.840 -0.347 0.000 0.752 191 L CB -0.200 41.534 42.059 -0.542 0.000 0.896 191 L HN 0.658 nan 8.230 nan 0.000 0.433 192 E N -0.737 119.409 120.200 -0.090 0.000 2.442 192 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 192 E C 1.647 178.243 176.600 -0.007 0.000 1.030 192 E CA 1.308 57.675 56.400 -0.053 0.000 0.869 192 E CB -0.256 29.420 29.700 -0.041 0.000 0.857 192 E HN 0.577 nan 8.360 nan 0.000 0.505 193 T N -0.859 113.711 114.554 0.026 0.000 3.234 193 T HA 0.020 4.369 4.350 -0.001 0.000 0.235 193 T C 1.500 176.281 174.700 0.135 0.000 0.971 193 T CA 0.411 62.558 62.100 0.077 0.000 1.292 193 T CB -0.255 68.663 68.868 0.083 0.000 0.994 193 T HN -0.169 nan 8.240 nan 0.000 0.412 194 D N 1.925 122.411 120.400 0.142 0.000 2.078 194 D HA -0.031 4.609 4.640 -0.001 0.000 0.193 194 D C 2.257 178.636 176.300 0.132 0.000 0.990 194 D CA 0.997 55.119 54.000 0.204 0.000 0.827 194 D CB -0.223 40.692 40.800 0.192 0.000 0.975 194 D HN 0.244 nan 8.370 nan 0.000 0.451 195 I N 0.862 121.459 120.570 0.045 0.000 2.202 195 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 195 I C 2.512 178.581 176.117 -0.080 0.000 1.091 195 I CA 0.989 62.274 61.300 -0.025 0.000 1.368 195 I CB -1.313 36.623 38.000 -0.106 0.000 1.058 195 I HN 0.005 nan 8.210 nan 0.000 0.410 196 Q N 1.348 121.099 119.800 -0.082 0.000 2.084 196 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 196 Q C 2.222 178.145 176.000 -0.127 0.000 0.978 196 Q CA 2.153 57.899 55.803 -0.096 0.000 0.844 196 Q CB -0.817 27.879 28.738 -0.069 0.000 0.898 196 Q HN 0.480 nan 8.270 nan 0.000 0.426 197 G N -0.500 108.243 108.800 -0.096 0.000 2.446 197 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 197 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 197 G C 1.416 175.759 174.900 -0.929 0.000 1.168 197 G CA 0.764 45.713 45.100 -0.252 0.000 0.771 197 G HN 0.567 nan 8.290 nan 0.000 0.551 198 G N 1.017 109.358 108.800 -0.765 0.000 2.491 198 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 198 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 198 G C 1.832 176.527 174.900 -0.342 0.000 1.180 198 G CA 1.009 45.755 45.100 -0.590 0.000 0.774 198 G HN 0.433 nan 8.290 nan 0.000 0.562 199 L N 0.434 121.533 121.223 -0.208 0.000 2.017 199 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 199 L C 2.757 179.546 176.870 -0.135 0.000 1.073 199 L CA 1.179 55.946 54.840 -0.122 0.000 0.745 199 L CB -0.620 41.371 42.059 -0.113 0.000 0.894 199 L HN 0.139 nan 8.230 nan 0.000 0.432 200 N N 0.572 119.165 118.700 -0.179 0.000 2.149 200 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 200 N C 1.625 177.066 175.510 -0.114 0.000 1.019 200 N CA 1.639 54.613 53.050 -0.126 0.000 0.857 200 N CB -0.248 38.168 38.487 -0.118 0.000 0.997 200 N HN 0.346 nan 8.380 nan 0.000 0.426 201 A N -0.361 122.313 122.820 -0.242 0.000 2.275 201 A HA 0.444 4.763 4.320 -0.001 0.000 0.212 201 A C 1.334 178.951 177.584 0.055 0.000 1.201 201 A CA 0.573 52.524 52.037 -0.144 0.000 0.843 201 A CB -0.283 18.489 19.000 -0.379 0.000 0.873 201 A HN 0.280 nan 8.150 nan 0.000 0.492 202 G N -0.667 108.122 108.800 -0.018 0.000 2.221 202 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.265 202 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.265 202 G C -0.090 174.798 174.900 -0.019 0.000 1.041 202 G CA 0.223 45.329 45.100 0.011 0.000 0.807 202 G HN 0.347 nan 8.290 nan 0.000 0.502 203 L N -0.158 121.017 121.223 -0.081 0.000 2.483 203 L HA 0.278 4.617 4.340 -0.001 0.000 0.276 203 L C 2.055 178.834 176.870 -0.150 0.000 1.213 203 L CA 1.161 55.927 54.840 -0.124 0.000 0.843 203 L CB 0.445 42.387 42.059 -0.195 0.000 1.107 203 L HN 0.327 nan 8.230 nan 0.000 0.487 204 K N 1.816 122.114 120.400 -0.170 0.000 2.077 204 K HA -0.154 4.165 4.320 -0.001 0.000 0.213 204 K C 0.197 176.576 176.600 -0.368 0.000 1.051 204 K CA 1.743 57.906 56.287 -0.208 0.000 0.929 204 K CB 0.097 32.490 32.500 -0.179 0.000 0.715 204 K HN 0.765 nan 8.250 nan 0.000 0.451 205 A N -0.459 122.145 122.820 -0.360 0.000 2.604 205 A HA 0.436 4.755 4.320 -0.001 0.000 0.295 205 A C -1.127 176.375 177.584 -0.135 0.000 1.067 205 A CA -0.547 51.202 52.037 -0.479 0.000 0.683 205 A CB 1.635 20.517 19.000 -0.198 0.000 1.281 205 A HN 0.242 nan 8.150 nan 0.000 0.407 206 T N -1.040 113.609 114.554 0.159 0.000 2.824 206 T HA 0.680 5.029 4.350 -0.001 0.000 0.282 206 T C -0.857 174.004 174.700 0.269 0.000 0.993 206 T CA -0.646 61.575 62.100 0.202 0.000 0.967 206 T CB 1.187 70.185 68.868 0.217 0.000 0.960 206 T HN 0.977 nan 8.240 nan 0.000 0.441 207 V N 3.603 123.633 119.914 0.193 0.000 2.409 207 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 207 V C -0.943 175.313 176.094 0.269 0.000 1.020 207 V CA -0.980 61.457 62.300 0.228 0.000 0.848 207 V CB 1.399 33.285 31.823 0.105 0.000 0.990 207 V HN 0.986 nan 8.190 nan 0.000 0.430 208 W N 7.264 128.615 121.300 0.084 0.000 2.316 208 W HA 0.581 5.241 4.660 -0.001 0.000 0.308 208 W C -0.502 176.055 176.519 0.063 0.000 1.106 208 W CA -1.526 55.856 57.345 0.063 0.000 1.262 208 W CB 0.756 30.245 29.460 0.048 0.000 1.233 208 W HN 0.341 nan 8.180 nan 0.000 0.447 209 I N 6.714 127.224 120.570 -0.100 0.000 2.452 209 I HA -0.003 4.166 4.170 -0.001 0.000 0.287 209 I C 0.192 175.896 176.117 -0.688 0.000 1.079 209 I CA -0.087 61.051 61.300 -0.269 0.000 1.387 209 I CB 0.332 38.292 38.000 -0.066 0.000 1.404 209 I HN 0.449 nan 8.210 nan 0.000 0.522 210 N N 6.140 124.396 118.700 -0.740 0.000 2.841 210 N HA 0.110 4.850 4.740 -0.001 0.000 0.257 210 N C 0.804 176.092 175.510 -0.369 0.000 1.396 210 N CA -0.260 52.302 53.050 -0.813 0.000 0.823 210 N CB 0.627 38.341 38.487 -1.290 0.000 1.162 210 N HN 0.484 nan 8.380 nan 0.000 0.503 211 K N 0.884 121.147 120.400 -0.228 0.000 2.103 211 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 211 K C 0.276 176.816 176.600 -0.101 0.000 1.048 211 K CA 1.150 57.361 56.287 -0.125 0.000 0.930 211 K CB 0.240 32.696 32.500 -0.073 0.000 0.716 211 K HN 0.365 nan 8.250 nan 0.000 0.444 212 N N -0.371 118.269 118.700 -0.099 0.000 2.230 212 N HA 0.047 4.786 4.740 -0.001 0.000 0.202 212 N C 0.070 175.545 175.510 -0.059 0.000 1.119 212 N CA 0.799 53.814 53.050 -0.059 0.000 0.851 212 N CB 1.184 39.654 38.487 -0.028 0.000 0.990 212 N HN 0.344 nan 8.380 nan 0.000 0.497 213 G N 2.238 110.976 108.800 -0.105 0.000 2.338 213 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.296 213 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.296 213 G C 0.193 175.081 174.900 -0.019 0.000 1.040 213 G CA 0.478 45.532 45.100 -0.078 0.000 1.004 213 G HN 0.452 nan 8.290 nan 0.000 0.509 214 I N -2.268 118.302 120.570 0.001 0.000 2.581 214 I HA 0.682 4.851 4.170 -0.001 0.000 0.288 214 I C 0.434 176.649 176.117 0.162 0.000 1.047 214 I CA -1.173 60.176 61.300 0.081 0.000 1.374 214 I CB 1.471 39.536 38.000 0.108 0.000 1.423 214 I HN -0.016 nan 8.210 nan 0.000 0.549 215 V N 6.828 126.823 119.914 0.135 0.000 2.432 215 V HA 0.439 4.559 4.120 -0.001 0.000 0.275 215 V C -1.522 174.651 176.094 0.132 0.000 1.043 215 V CA -0.935 61.450 62.300 0.142 0.000 0.925 215 V CB 0.323 32.195 31.823 0.081 0.000 0.985 215 V HN 0.884 nan 8.190 nan 0.000 0.466 216 P HA 0.463 nan 4.420 nan 0.000 0.282 216 P C -0.607 176.693 177.300 0.001 0.000 1.287 216 P CA -0.785 62.337 63.100 0.036 0.000 0.792 216 P CB 0.809 32.457 31.700 -0.086 0.000 1.163 217 L N 0.253 121.462 121.223 -0.023 0.000 2.452 217 L HA 0.157 4.497 4.340 -0.001 0.000 0.267 217 L C 2.278 179.125 176.870 -0.037 0.000 1.188 217 L CA -0.107 54.719 54.840 -0.024 0.000 0.821 217 L CB -0.133 41.910 42.059 -0.027 0.000 1.102 217 L HN 0.486 nan 8.230 nan 0.000 0.470 218 K N 1.664 122.048 120.400 -0.028 0.000 2.015 218 K HA -0.236 4.084 4.320 -0.001 0.000 0.216 218 K C 1.465 178.038 176.600 -0.045 0.000 1.052 218 K CA 2.052 58.320 56.287 -0.031 0.000 0.937 218 K CB -0.240 32.247 32.500 -0.023 0.000 0.719 218 K HN 0.862 nan 8.250 nan 0.000 0.446 219 S N 0.715 116.388 115.700 -0.046 0.000 2.768 219 S HA 0.101 4.570 4.470 -0.001 0.000 0.246 219 S C 0.082 174.640 174.600 -0.070 0.000 1.006 219 S CA -0.134 58.035 58.200 -0.052 0.000 1.075 219 S CB -0.232 62.943 63.200 -0.042 0.000 0.786 219 S HN 0.367 nan 8.310 nan 0.000 0.468 220 S N 1.115 116.761 115.700 -0.091 0.000 2.651 220 S HA 0.776 5.245 4.470 -0.001 0.000 0.291 220 S C -3.094 171.413 174.600 -0.154 0.000 1.141 220 S CA -1.636 56.489 58.200 -0.124 0.000 1.027 220 S CB 0.736 63.847 63.200 -0.148 0.000 1.043 220 S HN 0.151 nan 8.310 nan 0.000 0.530 221 P HA 0.238 nan 4.420 nan 0.000 0.268 221 P C -1.059 176.105 177.300 -0.227 0.000 1.204 221 P CA -0.406 62.585 63.100 -0.182 0.000 0.768 221 P CB 0.237 31.829 31.700 -0.180 0.000 0.842 222 V N 5.860 125.655 119.914 -0.200 0.000 2.383 222 V HA 0.291 4.410 4.120 -0.001 0.000 0.275 222 V C -1.473 174.485 176.094 -0.228 0.000 1.036 222 V CA -1.413 60.767 62.300 -0.200 0.000 0.889 222 V CB 0.838 32.560 31.823 -0.168 0.000 0.985 222 V HN 0.644 nan 8.190 nan 0.000 0.459 223 P HA 0.309 nan 4.420 nan 0.000 0.277 223 P C 0.078 177.264 177.300 -0.191 0.000 1.271 223 P CA -0.250 62.781 63.100 -0.116 0.000 0.795 223 P CB 1.231 32.974 31.700 0.071 0.000 1.101 224 H N -1.638 117.390 119.070 -0.069 0.000 2.403 224 H HA 0.112 4.668 4.556 -0.001 0.000 0.298 224 H C 0.032 175.052 175.328 -0.515 0.000 1.059 224 H CA 1.592 57.474 56.048 -0.276 0.000 1.363 224 H CB -0.242 29.397 29.762 -0.204 0.000 1.410 224 H HN 0.377 nan 8.280 nan 0.000 0.528 225 Y N -1.153 119.249 120.300 0.171 0.000 2.615 225 Y HA 0.398 4.947 4.550 -0.001 0.000 0.341 225 Y C -0.531 175.460 175.900 0.153 0.000 1.089 225 Y CA -1.239 56.936 58.100 0.125 0.000 1.049 225 Y CB 1.942 40.455 38.460 0.087 0.000 1.296 225 Y HN -0.114 nan 8.280 nan 0.000 0.470 226 M N 3.325 123.097 119.600 0.286 0.000 2.326 226 M HA 0.741 5.220 4.480 -0.001 0.000 0.292 226 M C -2.005 174.346 176.300 0.084 0.000 1.081 226 M CA -0.843 54.572 55.300 0.192 0.000 0.919 226 M CB 1.603 34.316 32.600 0.188 0.000 1.634 226 M HN 0.604 nan 8.290 nan 0.000 0.451 227 V N 1.108 121.021 119.914 -0.002 0.000 3.102 227 V HA 0.652 4.771 4.120 -0.001 0.000 0.312 227 V C 0.108 176.140 176.094 -0.102 0.000 1.135 227 V CA -0.509 61.774 62.300 -0.028 0.000 1.022 227 V CB 1.782 33.604 31.823 -0.001 0.000 1.056 227 V HN 0.906 nan 8.190 nan 0.000 0.436 228 S N 0.921 116.573 115.700 -0.080 0.000 2.527 228 S HA 0.211 4.680 4.470 -0.001 0.000 0.222 228 S C 0.752 175.309 174.600 -0.073 0.000 0.985 228 S CA 0.834 58.975 58.200 -0.098 0.000 0.921 228 S CB -0.068 63.092 63.200 -0.066 0.000 0.772 228 S HN 1.262 nan 8.310 nan 0.000 0.529 229 S N 0.310 115.985 115.700 -0.042 0.000 2.533 229 S HA 0.323 4.792 4.470 -0.001 0.000 0.271 229 S C 0.807 175.418 174.600 0.019 0.000 1.143 229 S CA -0.473 57.719 58.200 -0.014 0.000 0.891 229 S CB 1.425 64.618 63.200 -0.011 0.000 1.105 229 S HN 0.125 nan 8.310 nan 0.000 0.468 230 V N 3.697 123.643 119.914 0.053 0.000 2.594 230 V HA -0.011 4.108 4.120 -0.001 0.000 0.253 230 V C 1.923 178.070 176.094 0.090 0.000 1.069 230 V CA 1.662 64.033 62.300 0.119 0.000 1.082 230 V CB -1.251 30.688 31.823 0.194 0.000 0.680 230 V HN 0.811 nan 8.190 nan 0.000 0.469 231 L N 0.147 121.394 121.223 0.040 0.000 2.450 231 L HA -0.093 4.246 4.340 -0.001 0.000 0.224 231 L C 2.624 179.508 176.870 0.022 0.000 1.149 231 L CA 1.567 56.420 54.840 0.022 0.000 0.816 231 L CB -0.706 41.354 42.059 0.002 0.000 0.932 231 L HN 0.422 nan 8.230 nan 0.000 0.449 232 E N -0.336 119.877 120.200 0.022 0.000 2.371 232 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 232 E C 2.159 178.764 176.600 0.008 0.000 1.012 232 E CA 0.036 56.441 56.400 0.009 0.000 0.860 232 E CB 0.167 29.867 29.700 -0.000 0.000 0.811 232 E HN 0.318 nan 8.360 nan 0.000 0.502 233 L N 1.172 122.417 121.223 0.037 0.000 2.021 233 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 233 L C -0.594 176.282 176.870 0.010 0.000 1.074 233 L CA 2.188 57.047 54.840 0.031 0.000 0.760 233 L CB -1.880 40.250 42.059 0.119 0.000 0.889 233 L HN 0.108 nan 8.230 nan 0.000 0.433 234 P HA -0.145 nan 4.420 nan 0.000 0.214 234 P C 1.684 178.978 177.300 -0.010 0.000 1.163 234 P CA 1.978 65.088 63.100 0.016 0.000 0.883 234 P CB -0.080 31.633 31.700 0.021 0.000 0.788 235 A N -0.725 122.087 122.820 -0.013 0.000 1.892 235 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 235 A C 2.208 179.760 177.584 -0.053 0.000 1.188 235 A CA 1.829 53.853 52.037 -0.023 0.000 0.631 235 A CB -1.757 17.233 19.000 -0.016 0.000 0.822 235 A HN 0.159 nan 8.150 nan 0.000 0.447 236 L N -0.382 120.791 121.223 -0.082 0.000 2.017 236 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 236 L C 2.363 179.119 176.870 -0.191 0.000 1.073 236 L CA 1.685 56.424 54.840 -0.169 0.000 0.745 236 L CB -0.474 41.457 42.059 -0.213 0.000 0.894 236 L HN 0.420 nan 8.230 nan 0.000 0.432 237 L N -1.072 120.070 121.223 -0.133 0.000 2.079 237 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 237 L C 2.639 179.458 176.870 -0.084 0.000 1.081 237 L CA 1.404 56.174 54.840 -0.115 0.000 0.752 237 L CB -0.602 41.418 42.059 -0.065 0.000 0.896 237 L HN 0.397 nan 8.230 nan 0.000 0.433 238 Q N -0.684 119.085 119.800 -0.053 0.000 2.077 238 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 238 Q C 2.452 178.436 176.000 -0.027 0.000 0.989 238 Q CA 1.998 57.786 55.803 -0.024 0.000 0.853 238 Q CB -0.171 28.563 28.738 -0.007 0.000 0.907 238 Q HN 0.420 nan 8.270 nan 0.000 0.418 239 S N 0.538 116.207 115.700 -0.051 0.000 2.368 239 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 239 S C 1.927 176.495 174.600 -0.054 0.000 1.030 239 S CA 0.865 59.042 58.200 -0.039 0.000 0.999 239 S CB -0.186 62.982 63.200 -0.053 0.000 0.844 239 S HN 0.268 nan 8.310 nan 0.000 0.459 240 I N 1.784 122.279 120.570 -0.125 0.000 2.208 240 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 240 I C 1.600 177.645 176.117 -0.119 0.000 1.097 240 I CA 1.162 62.390 61.300 -0.120 0.000 1.363 240 I CB -0.360 37.533 38.000 -0.177 0.000 1.051 240 I HN 0.140 nan 8.210 nan 0.000 0.413 241 D N -0.234 120.100 120.400 -0.111 0.000 2.392 241 D HA -0.095 4.544 4.640 -0.001 0.000 0.228 241 D C 1.738 177.947 176.300 -0.153 0.000 1.003 241 D CA 0.775 54.686 54.000 -0.148 0.000 0.917 241 D CB -0.148 40.618 40.800 -0.056 0.000 0.890 241 D HN 0.399 nan 8.370 nan 0.000 0.532 242 C N 0.165 119.451 119.300 -0.022 0.000 2.912 242 C HA 0.154 4.613 4.460 -0.001 0.000 0.274 242 C C 1.254 176.323 174.990 0.131 0.000 1.248 242 C CA -0.841 58.280 59.018 0.172 0.000 1.694 242 C CB -0.174 27.669 27.740 0.172 0.000 2.024 242 C HN 0.099 nan 8.230 nan 0.000 0.605 243 K N 1.410 121.796 120.400 -0.023 0.000 2.295 243 K HA 0.391 4.710 4.320 -0.001 0.000 0.270 243 K C -0.472 176.107 176.600 -0.036 0.000 1.011 243 K CA 0.341 56.635 56.287 0.012 0.000 0.953 243 K CB 0.599 33.105 32.500 0.010 0.000 0.956 243 K HN 0.028 nan 8.250 nan 0.000 0.477 244 V N 0.000 119.956 119.914 0.070 0.000 2.409 244 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 244 V CA 0.000 62.359 62.300 0.098 0.000 1.235 244 V CB 0.000 31.979 31.823 0.260 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556