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 2i2p_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 R N -1.542 119.019 120.500 0.101 0.000 2.734 2 R HA 0.436 4.776 4.340 0.000 0.000 0.242 2 R C -0.272 176.159 176.300 0.220 0.000 1.617 2 R CA 0.085 56.267 56.100 0.136 0.000 1.572 2 R CB 0.530 30.894 30.300 0.106 0.000 1.477 2 R HN 1.104 nan 8.270 nan 0.000 0.707 3 Y N 1.159 121.482 120.300 0.038 0.000 2.742 3 Y HA -0.539 4.011 4.550 0.000 0.000 0.485 3 Y C 0.736 176.654 175.900 0.030 0.000 1.119 3 Y CA 2.694 60.814 58.100 0.033 0.000 2.917 3 Y CB -0.706 37.772 38.460 0.030 0.000 0.951 3 Y HN 0.393 nan 8.280 nan 0.000 0.562 4 L N -1.366 119.960 121.223 0.172 0.000 4.491 4 L HA -0.307 4.033 4.340 0.000 0.000 0.433 4 L C 0.808 177.695 176.870 0.029 0.000 1.135 4 L CA 0.887 55.776 54.840 0.081 0.000 0.971 4 L CB -2.451 39.625 42.059 0.029 0.000 1.949 4 L HN 0.793 nan 8.230 nan 0.000 0.953 5 G N -0.304 108.509 108.800 0.022 0.000 3.119 5 G HA2 0.679 4.639 3.960 0.000 0.000 0.206 5 G HA3 0.679 4.639 3.960 0.000 0.000 0.206 5 G C -2.471 172.569 174.900 0.233 0.000 1.313 5 G CA -0.520 44.554 45.100 -0.043 0.000 1.010 5 G HN 0.062 nan 8.290 nan 0.000 0.578 6 P HA 0.172 nan 4.420 nan 0.000 0.266 6 P C -0.156 177.310 177.300 0.276 0.000 1.215 6 P CA 0.130 63.360 63.100 0.218 0.000 0.763 6 P CB 1.976 33.766 31.700 0.149 0.000 0.806 7 K N 2.348 122.831 120.400 0.139 0.000 2.076 7 K HA -0.031 4.289 4.320 0.000 0.000 0.204 7 K C 1.876 178.477 176.600 0.003 0.000 1.051 7 K CA 1.081 57.391 56.287 0.038 0.000 0.949 7 K CB -0.352 32.169 32.500 0.035 0.000 0.726 7 K HN 0.215 nan 8.250 nan 0.000 0.443 8 L N 1.399 122.641 121.223 0.031 0.000 2.056 8 L HA -0.086 4.254 4.340 0.000 0.000 0.207 8 L C 2.206 179.086 176.870 0.017 0.000 1.078 8 L CA 1.598 56.448 54.840 0.017 0.000 0.749 8 L CB -0.565 41.509 42.059 0.025 0.000 0.901 8 L HN 0.119 nan 8.230 nan 0.000 0.433 9 K N 0.138 120.566 120.400 0.047 0.000 2.152 9 K HA -0.210 4.110 4.320 0.000 0.000 0.206 9 K C 2.153 178.778 176.600 0.042 0.000 1.048 9 K CA 1.514 57.836 56.287 0.057 0.000 0.933 9 K CB -0.136 32.422 32.500 0.097 0.000 0.721 9 K HN 0.345 nan 8.250 nan 0.000 0.447 10 L N 0.044 121.270 121.223 0.006 0.000 2.209 10 L HA -0.032 4.308 4.340 0.000 0.000 0.207 10 L C 2.265 179.074 176.870 -0.102 0.000 1.094 10 L CA 0.879 55.660 54.840 -0.097 0.000 0.790 10 L CB -0.223 41.602 42.059 -0.391 0.000 0.932 10 L HN 0.102 nan 8.230 nan 0.000 0.447 11 S N -0.358 115.294 115.700 -0.081 0.000 2.447 11 S HA -0.139 4.331 4.470 0.000 0.000 0.233 11 S C 2.013 176.581 174.600 -0.053 0.000 1.006 11 S CA 0.934 59.089 58.200 -0.074 0.000 0.957 11 S CB -0.140 63.028 63.200 -0.055 0.000 0.773 11 S HN 0.392 nan 8.310 nan 0.000 0.507 12 R N 0.972 121.453 120.500 -0.031 0.000 2.092 12 R HA 0.157 4.497 4.340 0.000 0.000 0.231 12 R C 1.920 178.206 176.300 -0.024 0.000 1.119 12 R CA 0.951 57.039 56.100 -0.020 0.000 0.970 12 R CB -0.245 30.054 30.300 -0.002 0.000 0.864 12 R HN 0.077 nan 8.270 nan 0.000 0.440 13 R N 0.707 121.192 120.500 -0.025 0.000 2.389 13 R HA -0.028 4.312 4.340 0.000 0.000 0.210 13 R C 0.141 176.413 176.300 -0.047 0.000 1.157 13 R CA 0.945 57.030 56.100 -0.025 0.000 1.169 13 R CB -0.108 30.183 30.300 -0.015 0.000 1.004 13 R HN 0.230 nan 8.270 nan 0.000 0.482 14 E N -3.319 116.848 120.200 -0.055 0.000 3.027 14 E HA 0.201 4.551 4.350 0.000 0.000 0.221 14 E C 0.982 177.542 176.600 -0.066 0.000 1.070 14 E CA 0.766 57.123 56.400 -0.071 0.000 1.705 14 E CB 0.088 29.731 29.700 -0.094 0.000 1.998 14 E HN 0.180 nan 8.360 nan 0.000 0.976 15 G N 1.400 110.164 108.800 -0.061 0.000 4.492 15 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 15 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 15 G C 0.272 175.132 174.900 -0.066 0.000 1.702 15 G CA 0.134 45.202 45.100 -0.053 0.000 1.266 15 G HN 0.138 nan 8.290 nan 0.000 0.643 16 T N 3.507 118.014 114.554 -0.079 0.000 2.750 16 T HA 0.306 4.656 4.350 0.000 0.000 0.277 16 T C 0.460 175.081 174.700 -0.131 0.000 0.996 16 T CA 0.978 63.020 62.100 -0.098 0.000 1.195 16 T CB 0.335 69.136 68.868 -0.112 0.000 0.963 16 T HN 0.640 nan 8.240 nan 0.000 0.516 17 D N 3.111 123.441 120.400 -0.117 0.000 2.772 17 D HA -0.116 4.524 4.640 0.000 0.000 0.227 17 D C 0.217 176.359 176.300 -0.264 0.000 1.114 17 D CA 0.173 54.096 54.000 -0.129 0.000 0.832 17 D CB 0.459 41.219 40.800 -0.067 0.000 1.154 17 D HN 0.467 nan 8.370 nan 0.000 0.514 18 L N 5.797 126.891 121.223 -0.214 0.000 2.928 18 L HA 0.115 4.455 4.340 0.000 0.000 0.236 18 L C 0.649 177.440 176.870 -0.132 0.000 1.290 18 L CA -0.546 54.127 54.840 -0.278 0.000 1.099 18 L CB -0.517 41.440 42.059 -0.170 0.000 1.437 18 L HN 0.418 nan 8.230 nan 0.000 0.493 19 F N -2.292 117.662 119.950 0.007 0.000 2.467 19 F HA -0.470 4.057 4.527 0.000 0.000 0.706 19 F C 1.708 177.510 175.800 0.003 0.000 0.741 19 F CA 0.868 58.884 58.000 0.027 0.000 1.035 19 F CB -1.731 37.286 39.000 0.029 0.000 1.530 19 F HN 0.027 nan 8.300 nan 0.000 0.267 20 L N -1.873 119.476 121.223 0.210 0.000 5.891 20 L HA -0.388 3.952 4.340 0.000 0.000 0.053 20 L C 0.711 177.638 176.870 0.095 0.000 2.528 20 L CA 1.447 56.332 54.840 0.074 0.000 1.612 20 L CB -1.394 40.688 42.059 0.038 0.000 2.817 20 L HN 0.612 nan 8.230 nan 0.000 0.990 21 K N 1.085 121.531 120.400 0.077 0.000 2.395 21 K HA 0.270 4.590 4.320 0.000 0.000 0.283 21 K C -0.468 176.191 176.600 0.098 0.000 1.068 21 K CA 0.692 57.028 56.287 0.080 0.000 1.039 21 K CB 0.392 32.928 32.500 0.060 0.000 0.924 21 K HN 0.451 nan 8.250 nan 0.000 0.468 22 S N 1.708 117.474 115.700 0.111 0.000 3.211 22 S HA 0.592 5.062 4.470 0.000 0.000 0.320 22 S C 0.172 174.824 174.600 0.086 0.000 1.225 22 S CA -0.325 57.940 58.200 0.110 0.000 1.044 22 S CB 1.119 64.413 63.200 0.157 0.000 1.410 22 S HN 0.799 nan 8.310 nan 0.000 0.640 23 G N -0.480 108.363 108.800 0.071 0.000 2.159 23 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 23 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 23 G C 0.374 175.291 174.900 0.029 0.000 0.977 23 G CA 1.184 46.308 45.100 0.039 0.000 0.652 23 G HN 1.455 nan 8.290 nan 0.000 0.531 24 V N -4.209 115.726 119.914 0.036 0.000 5.865 24 V HA 0.728 4.848 4.120 0.000 0.000 0.079 24 V C 1.421 177.532 176.094 0.029 0.000 0.839 24 V CA 0.670 62.987 62.300 0.028 0.000 1.257 24 V CB -0.356 31.484 31.823 0.028 0.000 2.236 24 V HN 0.280 nan 8.190 nan 0.000 0.481 25 R N 1.610 122.128 120.500 0.030 0.000 1.889 25 R HA 0.913 5.253 4.340 0.000 0.000 0.134 25 R C 0.835 177.156 176.300 0.034 0.000 2.065 25 R CA 0.474 56.591 56.100 0.028 0.000 1.705 25 R CB -1.147 29.166 30.300 0.022 0.000 1.387 25 R HN 1.948 nan 8.270 nan 0.000 0.484 26 A N 0.252 123.090 122.820 0.031 0.000 3.277 26 A HA 0.068 4.388 4.320 0.000 0.000 0.654 26 A C -0.362 177.236 177.584 0.025 0.000 0.495 26 A CA -0.019 52.036 52.037 0.030 0.000 0.233 26 A CB -1.424 17.601 19.000 0.041 0.000 3.774 26 A HN 0.748 nan 8.150 nan 0.000 0.535 27 I N -1.020 119.562 120.570 0.019 0.000 9.171 27 I HA -0.104 4.066 4.170 0.000 0.000 0.126 27 I C 0.216 176.340 176.117 0.011 0.000 1.867 27 I CA 1.834 63.141 61.300 0.012 0.000 2.042 27 I CB -0.559 37.450 38.000 0.014 0.000 3.965 27 I HN 1.756 nan 8.210 nan 0.000 0.171 28 D N 3.435 123.840 120.400 0.007 0.000 3.845 28 D HA 0.047 4.687 4.640 0.000 0.000 0.227 28 D C 0.559 176.864 176.300 0.008 0.000 1.092 28 D CA 2.056 56.060 54.000 0.007 0.000 1.148 28 D CB -1.036 39.769 40.800 0.008 0.000 0.803 28 D HN 1.746 nan 8.370 nan 0.000 0.395 29 T N -1.151 113.408 114.554 0.007 0.000 0.541 29 T HA -0.330 4.021 4.350 0.000 0.000 0.774 29 T C 0.669 175.376 174.700 0.010 0.000 0.992 29 T CA 1.585 63.690 62.100 0.008 0.000 4.077 29 T CB -0.545 68.328 68.868 0.008 0.000 2.303 29 T HN 0.942 nan 8.240 nan 0.000 0.398 30 K N -1.834 118.573 120.400 0.011 0.000 3.193 30 K HA -0.213 4.107 4.320 0.000 0.000 0.294 30 K C 1.233 177.842 176.600 0.015 0.000 1.185 30 K CA 2.072 58.367 56.287 0.014 0.000 0.866 30 K CB -2.665 29.844 32.500 0.015 0.000 1.227 30 K HN 1.985 nan 8.250 nan 0.000 0.467 31 C N -3.525 115.783 119.300 0.012 0.000 4.905 31 C HA 0.261 4.721 4.460 0.000 0.000 0.494 31 C C -0.560 174.435 174.990 0.009 0.000 1.056 31 C CA 0.205 59.231 59.018 0.012 0.000 2.487 31 C CB 0.431 28.177 27.740 0.010 0.000 3.224 31 C HN 0.443 nan 8.230 nan 0.000 0.410 32 K N 1.392 121.796 120.400 0.007 0.000 3.244 32 K HA -0.085 4.235 4.320 0.000 0.000 0.269 32 K C -0.305 176.296 176.600 0.002 0.000 1.150 32 K CA 0.547 56.838 56.287 0.005 0.000 0.799 32 K CB -1.613 30.891 32.500 0.007 0.000 1.286 32 K HN 0.648 nan 8.250 nan 0.000 0.488 33 I N 2.235 122.804 120.570 -0.001 0.000 3.085 33 I HA -0.113 4.057 4.170 0.000 0.000 0.302 33 I C 1.327 177.440 176.117 -0.006 0.000 1.234 33 I CA 1.195 62.492 61.300 -0.006 0.000 1.396 33 I CB -0.670 37.325 38.000 -0.008 0.000 1.385 33 I HN 0.477 nan 8.210 nan 0.000 0.533 34 E N 4.927 125.123 120.200 -0.007 0.000 2.149 34 E HA -0.287 4.063 4.350 0.000 0.000 0.191 34 E C 0.776 177.377 176.600 0.002 0.000 1.384 34 E CA 1.158 57.556 56.400 -0.004 0.000 0.698 34 E CB -0.487 29.207 29.700 -0.009 0.000 1.086 34 E HN 0.743 nan 8.360 nan 0.000 0.338 35 Q N 0.475 120.278 119.800 0.005 0.000 2.471 35 Q HA 0.412 4.752 4.340 0.000 0.000 0.241 35 Q C 0.374 176.382 176.000 0.013 0.000 0.886 35 Q CA 0.948 56.755 55.803 0.008 0.000 0.953 35 Q CB 0.737 29.479 28.738 0.006 0.000 1.108 35 Q HN 0.555 nan 8.270 nan 0.000 0.575 36 A N 0.491 123.319 122.820 0.013 0.000 3.024 36 A HA 0.401 4.721 4.320 0.000 0.000 0.251 36 A C -2.392 175.201 177.584 0.016 0.000 1.267 36 A CA -0.649 51.398 52.037 0.016 0.000 1.050 36 A CB 0.314 19.320 19.000 0.009 0.000 1.400 36 A HN 0.166 nan 8.150 nan 0.000 0.756 37 P HA -0.072 nan 4.420 nan 0.000 0.224 37 P C 1.330 178.645 177.300 0.025 0.000 1.142 37 P CA 2.499 65.610 63.100 0.019 0.000 0.778 37 P CB 0.426 32.136 31.700 0.017 0.000 0.764 38 G N -3.007 105.806 108.800 0.022 0.000 4.120 38 G HA2 -0.003 3.957 3.960 0.000 0.000 0.195 38 G HA3 -0.003 3.957 3.960 0.000 0.000 0.195 38 G C 0.785 175.677 174.900 -0.014 0.000 1.420 38 G CA 0.559 45.668 45.100 0.014 0.000 0.981 38 G HN 0.232 nan 8.290 nan 0.000 0.496 39 Q N -1.342 118.440 119.800 -0.030 0.000 1.574 39 Q HA 0.015 4.355 4.340 0.000 0.000 0.167 39 Q C -0.149 175.769 176.000 -0.136 0.000 0.649 39 Q CA -0.070 55.669 55.803 -0.106 0.000 0.704 39 Q CB 0.494 29.123 28.738 -0.181 0.000 1.181 39 Q HN 0.445 nan 8.270 nan 0.000 0.373 40 H N 0.229 119.303 119.070 0.007 0.000 2.488 40 H HA 0.311 4.867 4.556 0.000 0.000 0.294 40 H C 1.403 176.733 175.328 0.003 0.000 1.088 40 H CA 0.657 56.708 56.048 0.005 0.000 1.086 40 H CB 0.562 30.328 29.762 0.005 0.000 1.569 40 H HN 0.441 nan 8.280 nan 0.000 0.548 41 G N 0.851 109.710 108.800 0.099 0.000 2.597 41 G HA2 -0.381 3.579 3.960 0.000 0.000 0.222 41 G HA3 -0.381 3.579 3.960 0.000 0.000 0.222 41 G C 1.835 176.768 174.900 0.055 0.000 1.135 41 G CA 1.241 46.377 45.100 0.060 0.000 0.759 41 G HN 0.488 nan 8.290 nan 0.000 0.595 42 A N 0.643 123.503 122.820 0.067 0.000 1.845 42 A HA 0.062 4.382 4.320 0.000 0.000 0.215 42 A C 1.798 179.403 177.584 0.034 0.000 1.195 42 A CA 1.224 53.290 52.037 0.048 0.000 0.616 42 A CB -0.400 18.632 19.000 0.055 0.000 0.832 42 A HN 0.353 nan 8.150 nan 0.000 0.443 43 R N 1.238 121.762 120.500 0.040 0.000 2.561 43 R HA -0.013 4.327 4.340 0.000 0.000 0.347 43 R C 0.115 176.402 176.300 -0.022 0.000 0.916 43 R CA 0.173 56.255 56.100 -0.029 0.000 1.063 43 R CB -0.272 29.934 30.300 -0.158 0.000 0.916 43 R HN 0.391 nan 8.270 nan 0.000 0.410 44 K N 6.805 127.193 120.400 -0.020 0.000 2.437 44 K HA 0.011 4.331 4.320 0.000 0.000 0.277 44 K C -1.764 174.823 176.600 -0.021 0.000 1.073 44 K CA -0.980 55.298 56.287 -0.016 0.000 1.105 44 K CB 0.565 33.056 32.500 -0.015 0.000 0.881 44 K HN 0.441 nan 8.250 nan 0.000 0.475 45 P HA 0.060 nan 4.420 nan 0.000 0.226 45 P C -1.088 176.203 177.300 -0.014 0.000 1.783 45 P CA -0.187 62.906 63.100 -0.013 0.000 0.980 45 P CB -0.166 31.531 31.700 -0.005 0.000 1.967 46 R N 2.423 122.914 120.500 -0.015 0.000 2.637 46 R HA 0.069 4.409 4.340 0.000 0.000 0.331 46 R C 1.132 177.429 176.300 -0.006 0.000 1.166 46 R CA -0.087 56.006 56.100 -0.012 0.000 0.993 46 R CB -0.597 29.697 30.300 -0.011 0.000 1.012 46 R HN 0.481 nan 8.270 nan 0.000 0.461 47 L N -0.394 120.823 121.223 -0.010 0.000 2.474 47 L HA 0.300 4.640 4.340 0.000 0.000 0.259 47 L C 0.532 177.407 176.870 0.008 0.000 1.232 47 L CA -0.633 54.203 54.840 -0.006 0.000 0.821 47 L CB 0.705 42.744 42.059 -0.033 0.000 1.108 47 L HN 0.449 nan 8.230 nan 0.000 0.495 48 S N -1.125 114.595 115.700 0.032 0.000 2.768 48 S HA 0.212 4.682 4.470 0.000 0.000 0.300 48 S C 0.419 175.047 174.600 0.047 0.000 1.122 48 S CA -0.158 58.074 58.200 0.053 0.000 0.995 48 S CB 1.325 64.584 63.200 0.099 0.000 1.195 48 S HN 0.787 nan 8.310 nan 0.000 0.547 49 D N -0.972 119.464 120.400 0.060 0.000 2.309 49 D HA -0.090 4.550 4.640 0.000 0.000 0.212 49 D C 1.268 177.614 176.300 0.077 0.000 0.968 49 D CA 1.127 55.158 54.000 0.051 0.000 0.882 49 D CB -0.161 40.670 40.800 0.051 0.000 0.918 49 D HN 0.633 nan 8.370 nan 0.000 0.503 50 Y N -0.530 119.761 120.300 -0.015 0.000 2.343 50 Y HA 0.202 4.752 4.550 0.000 0.000 0.294 50 Y C 2.242 178.128 175.900 -0.023 0.000 1.122 50 Y CA 1.355 59.444 58.100 -0.018 0.000 1.173 50 Y CB -0.496 37.954 38.460 -0.016 0.000 1.077 50 Y HN -0.083 nan 8.280 nan 0.000 0.542 51 G N 1.028 109.726 108.800 -0.169 0.000 2.507 51 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 51 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 51 G C 1.556 176.296 174.900 -0.266 0.000 1.119 51 G CA 2.181 47.130 45.100 -0.252 0.000 0.751 51 G HN 0.497 nan 8.290 nan 0.000 0.574 52 V N -0.746 119.055 119.914 -0.189 0.000 2.216 52 V HA -0.242 3.878 4.120 0.000 0.000 0.242 52 V C 2.531 178.506 176.094 -0.198 0.000 1.042 52 V CA 2.382 64.592 62.300 -0.151 0.000 0.991 52 V CB -1.403 30.366 31.823 -0.089 0.000 0.633 52 V HN 0.402 nan 8.190 nan 0.000 0.449 53 Q N 0.538 120.215 119.800 -0.204 0.000 2.217 53 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 53 Q C 2.288 178.117 176.000 -0.284 0.000 0.988 53 Q CA 2.268 57.945 55.803 -0.210 0.000 0.878 53 Q CB -0.547 28.094 28.738 -0.163 0.000 0.909 53 Q HN 0.668 nan 8.270 nan 0.000 0.424 54 L N 0.220 121.190 121.223 -0.422 0.000 2.068 54 L HA -0.052 4.288 4.340 0.000 0.000 0.204 54 L C 2.204 178.920 176.870 -0.257 0.000 1.076 54 L CA 1.605 56.202 54.840 -0.406 0.000 0.753 54 L CB -0.222 41.419 42.059 -0.696 0.000 0.910 54 L HN 0.146 nan 8.230 nan 0.000 0.439 55 R N 0.517 120.878 120.500 -0.232 0.000 2.115 55 R HA -0.192 4.148 4.340 0.000 0.000 0.230 55 R C 2.056 178.269 176.300 -0.145 0.000 1.111 55 R CA 1.494 57.501 56.100 -0.155 0.000 0.976 55 R CB -0.307 29.917 30.300 -0.128 0.000 0.870 55 R HN 0.398 nan 8.270 nan 0.000 0.445 56 E N 0.322 120.426 120.200 -0.160 0.000 2.077 56 E HA -0.208 4.142 4.350 0.000 0.000 0.193 56 E C 1.563 178.067 176.600 -0.160 0.000 0.989 56 E CA 1.540 57.852 56.400 -0.147 0.000 0.800 56 E CB -0.117 29.496 29.700 -0.146 0.000 0.746 56 E HN 0.091 nan 8.360 nan 0.000 0.452 57 K N 0.770 121.050 120.400 -0.199 0.000 2.013 57 K HA -0.332 3.988 4.320 0.000 0.000 0.225 57 K C 2.199 178.725 176.600 -0.124 0.000 1.056 57 K CA 2.470 58.620 56.287 -0.228 0.000 0.971 57 K CB -0.780 31.570 32.500 -0.250 0.000 0.731 57 K HN 0.253 nan 8.250 nan 0.000 0.450 58 Q N 0.071 119.811 119.800 -0.102 0.000 2.197 58 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 58 Q C 1.673 177.620 176.000 -0.089 0.000 0.993 58 Q CA 2.260 58.021 55.803 -0.070 0.000 0.883 58 Q CB -0.037 28.655 28.738 -0.077 0.000 0.916 58 Q HN 0.329 nan 8.270 nan 0.000 0.418 59 K N -0.533 119.797 120.400 -0.117 0.000 1.964 59 K HA -0.113 4.207 4.320 0.000 0.000 0.218 59 K C 1.897 178.385 176.600 -0.188 0.000 1.043 59 K CA 1.363 57.559 56.287 -0.153 0.000 0.966 59 K CB -0.748 31.659 32.500 -0.155 0.000 0.739 59 K HN 0.145 nan 8.250 nan 0.000 0.443 60 V N 2.351 122.159 119.914 -0.178 0.000 3.099 60 V HA -0.258 3.862 4.120 0.000 0.000 0.269 60 V C 2.081 178.057 176.094 -0.197 0.000 1.150 60 V CA 1.591 63.746 62.300 -0.241 0.000 1.165 60 V CB -0.554 31.212 31.823 -0.095 0.000 0.756 60 V HN 0.325 nan 8.190 nan 0.000 0.527 61 R N -0.699 119.797 120.500 -0.007 0.000 1.950 61 R HA 0.075 4.415 4.340 0.000 0.000 0.200 61 R C 2.346 178.624 176.300 -0.038 0.000 1.476 61 R CA 0.079 56.249 56.100 0.117 0.000 1.145 61 R CB -0.361 30.113 30.300 0.291 0.000 0.942 61 R HN 0.231 nan 8.270 nan 0.000 0.484 62 R N 1.307 121.787 120.500 -0.033 0.000 2.185 62 R HA -0.149 4.191 4.340 0.000 0.000 0.247 62 R C 2.112 178.371 176.300 -0.068 0.000 1.159 62 R CA 1.033 57.094 56.100 -0.066 0.000 0.988 62 R CB -1.142 29.078 30.300 -0.134 0.000 0.871 62 R HN 0.517 nan 8.270 nan 0.000 0.458 63 I N -0.198 120.308 120.570 -0.107 0.000 2.454 63 I HA -0.274 3.896 4.170 0.000 0.000 0.254 63 I C 0.856 177.077 176.117 0.174 0.000 1.156 63 I CA 1.360 62.628 61.300 -0.054 0.000 1.433 63 I CB 0.081 37.961 38.000 -0.200 0.000 1.082 63 I HN 0.041 nan 8.210 nan 0.000 0.432 64 Y N 0.834 121.094 120.300 -0.066 0.000 2.458 64 Y HA 0.380 4.930 4.550 0.000 0.000 0.256 64 Y C 1.351 177.193 175.900 -0.096 0.000 1.159 64 Y CA -0.179 57.864 58.100 -0.096 0.000 1.261 64 Y CB -0.454 37.913 38.460 -0.155 0.000 1.119 64 Y HN 0.187 nan 8.280 nan 0.000 0.524 65 G N 1.481 110.327 108.800 0.077 0.000 2.438 65 G HA2 -0.085 3.875 3.960 0.000 0.000 0.272 65 G HA3 -0.085 3.875 3.960 0.000 0.000 0.272 65 G C -0.732 174.196 174.900 0.047 0.000 0.991 65 G CA 0.293 45.420 45.100 0.045 0.000 1.348 65 G HN 0.115 nan 8.290 nan 0.000 0.483 66 V N 2.328 122.270 119.914 0.047 0.000 3.130 66 V HA 0.702 4.823 4.120 0.000 0.000 0.310 66 V C 0.418 176.581 176.094 0.115 0.000 1.158 66 V CA -1.454 60.878 62.300 0.053 0.000 1.029 66 V CB 1.951 33.744 31.823 -0.050 0.000 1.057 66 V HN 0.425 nan 8.190 nan 0.000 0.436 67 L N 0.791 122.099 121.223 0.143 0.000 2.567 67 L HA 0.488 4.828 4.340 0.000 0.000 0.238 67 L C 1.509 178.522 176.870 0.237 0.000 1.168 67 L CA 0.133 55.074 54.840 0.168 0.000 0.817 67 L CB 0.413 42.558 42.059 0.144 0.000 1.409 67 L HN 0.888 nan 8.230 nan 0.000 0.502 68 E N 0.108 120.434 120.200 0.210 0.000 2.076 68 E HA -0.107 4.243 4.350 0.000 0.000 0.190 68 E C 1.973 178.736 176.600 0.272 0.000 0.979 68 E CA 1.162 57.702 56.400 0.233 0.000 0.807 68 E CB 0.212 30.007 29.700 0.159 0.000 0.761 68 E HN 0.360 nan 8.360 nan 0.000 0.454 69 R N 0.385 121.012 120.500 0.211 0.000 2.056 69 R HA 0.004 4.344 4.340 0.000 0.000 0.227 69 R C 2.299 178.752 176.300 0.254 0.000 1.149 69 R CA 1.869 58.087 56.100 0.196 0.000 0.937 69 R CB -0.896 29.481 30.300 0.129 0.000 0.835 69 R HN 0.304 nan 8.270 nan 0.000 0.430 70 Q N -0.890 119.048 119.800 0.229 0.000 2.242 70 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 70 Q C 1.637 177.875 176.000 0.397 0.000 0.992 70 Q CA 1.787 57.738 55.803 0.246 0.000 0.889 70 Q CB -0.239 28.624 28.738 0.208 0.000 0.913 70 Q HN 0.284 nan 8.270 nan 0.000 0.422 71 F N 0.880 120.984 119.950 0.257 0.000 2.084 71 F HA -0.106 4.421 4.527 0.000 0.000 0.296 71 F C 2.476 178.496 175.800 0.367 0.000 1.111 71 F CA 1.782 59.943 58.000 0.269 0.000 1.224 71 F CB -0.535 38.548 39.000 0.138 0.000 0.991 71 F HN 0.032 nan 8.300 nan 0.000 0.471 72 R N 0.402 121.315 120.500 0.687 0.000 2.094 72 R HA -0.249 4.092 4.340 0.000 0.000 0.239 72 R C 1.940 178.537 176.300 0.494 0.000 1.137 72 R CA 2.340 58.843 56.100 0.672 0.000 0.943 72 R CB -0.580 29.935 30.300 0.359 0.000 0.850 72 R HN 0.306 nan 8.270 nan 0.000 0.433 73 N N -0.754 118.135 118.700 0.315 0.000 2.132 73 N HA -0.230 4.510 4.740 0.000 0.000 0.191 73 N C 1.412 177.011 175.510 0.148 0.000 1.015 73 N CA 1.842 54.987 53.050 0.159 0.000 0.864 73 N CB -0.396 38.121 38.487 0.051 0.000 1.006 73 N HN 0.276 nan 8.380 nan 0.000 0.430 74 Y N -0.208 120.226 120.300 0.224 0.000 2.109 74 Y HA -0.211 4.339 4.550 0.000 0.000 0.285 74 Y C 2.361 178.390 175.900 0.214 0.000 1.131 74 Y CA 1.483 59.690 58.100 0.178 0.000 1.121 74 Y CB -0.938 37.611 38.460 0.148 0.000 0.987 74 Y HN 0.153 nan 8.280 nan 0.000 0.495 75 Y N 0.914 121.474 120.300 0.432 0.000 2.128 75 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 75 Y C 2.510 178.542 175.900 0.221 0.000 1.154 75 Y CA 2.300 60.586 58.100 0.311 0.000 1.149 75 Y CB -0.543 38.110 38.460 0.321 0.000 0.976 75 Y HN 0.006 nan 8.280 nan 0.000 0.505 76 K N -0.120 120.276 120.400 -0.007 0.000 2.059 76 K HA -0.306 4.014 4.320 0.000 0.000 0.212 76 K C 2.129 178.619 176.600 -0.184 0.000 1.050 76 K CA 2.080 58.256 56.287 -0.185 0.000 0.927 76 K CB -0.268 32.264 32.500 0.053 0.000 0.714 76 K HN 0.345 nan 8.250 nan 0.000 0.447 77 E N 0.249 120.412 120.200 -0.062 0.000 2.208 77 E HA -0.022 4.328 4.350 0.000 0.000 0.193 77 E C 1.359 177.928 176.600 -0.052 0.000 0.988 77 E CA 1.108 57.478 56.400 -0.050 0.000 0.828 77 E CB -0.117 29.566 29.700 -0.029 0.000 0.763 77 E HN 0.357 nan 8.360 nan 0.000 0.478 78 A N -0.085 122.711 122.820 -0.040 0.000 2.225 78 A HA 0.085 4.405 4.320 0.000 0.000 0.215 78 A C 2.074 179.602 177.584 -0.093 0.000 1.164 78 A CA 1.557 53.584 52.037 -0.016 0.000 0.710 78 A CB -0.488 18.553 19.000 0.069 0.000 0.780 78 A HN 0.330 nan 8.150 nan 0.000 0.473 79 A N -0.422 122.291 122.820 -0.178 0.000 2.013 79 A HA 0.198 4.518 4.320 0.000 0.000 0.204 79 A C 2.029 179.560 177.584 -0.088 0.000 1.262 79 A CA 0.825 52.767 52.037 -0.158 0.000 0.800 79 A CB -0.298 18.549 19.000 -0.255 0.000 0.909 79 A HN 0.502 nan 8.150 nan 0.000 0.472 80 R N 0.319 120.770 120.500 -0.082 0.000 2.082 80 R HA -0.043 4.297 4.340 0.000 0.000 0.234 80 R C -0.011 176.270 176.300 -0.032 0.000 1.136 80 R CA 1.085 57.156 56.100 -0.050 0.000 0.935 80 R CB -0.743 29.531 30.300 -0.044 0.000 0.842 80 R HN 0.383 nan 8.270 nan 0.000 0.430 81 L N 3.504 124.710 121.223 -0.027 0.000 2.654 81 L HA -0.007 4.333 4.340 0.000 0.000 0.271 81 L C 0.493 177.356 176.870 -0.012 0.000 1.169 81 L CA 0.087 54.918 54.840 -0.015 0.000 0.947 81 L CB 0.098 42.152 42.059 -0.008 0.000 1.232 81 L HN 0.321 nan 8.230 nan 0.000 0.486 82 K N 3.295 123.690 120.400 -0.009 0.000 2.606 82 K HA 0.194 4.514 4.320 0.000 0.000 0.279 82 K C 0.455 177.054 176.600 -0.001 0.000 0.961 82 K CA 0.922 57.206 56.287 -0.005 0.000 1.002 82 K CB 0.275 32.774 32.500 -0.002 0.000 0.871 82 K HN 0.831 nan 8.250 nan 0.000 0.508 83 G N 1.774 110.575 108.800 0.001 0.000 2.555 83 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 83 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 83 G C -0.924 173.980 174.900 0.005 0.000 1.275 83 G CA -0.353 44.750 45.100 0.005 0.000 0.871 83 G HN 0.996 nan 8.290 nan 0.000 0.603 84 N N 0.188 118.895 118.700 0.010 0.000 2.348 84 N HA 0.171 4.911 4.740 0.000 0.000 0.286 84 N C 1.705 177.223 175.510 0.014 0.000 1.371 84 N CA 1.452 54.510 53.050 0.013 0.000 0.966 84 N CB 0.309 38.808 38.487 0.020 0.000 1.356 84 N HN 0.652 nan 8.380 nan 0.000 0.490 85 T N 2.353 116.912 114.554 0.009 0.000 2.760 85 T HA -0.166 4.184 4.350 0.000 0.000 0.269 85 T C 1.741 176.465 174.700 0.040 0.000 1.047 85 T CA 1.551 63.657 62.100 0.009 0.000 1.139 85 T CB -0.688 68.177 68.868 -0.006 0.000 0.855 85 T HN 0.734 nan 8.240 nan 0.000 0.471 86 G N 1.612 110.436 108.800 0.039 0.000 2.806 86 G HA2 -0.316 3.645 3.960 0.000 0.000 0.214 86 G HA3 -0.316 3.645 3.960 0.000 0.000 0.214 86 G C 1.365 176.295 174.900 0.051 0.000 1.331 86 G CA 1.337 46.465 45.100 0.047 0.000 0.807 86 G HN 0.509 nan 8.290 nan 0.000 0.644 87 E N 0.876 121.098 120.200 0.036 0.000 2.153 87 E HA -0.145 4.205 4.350 0.000 0.000 0.194 87 E C 2.148 178.762 176.600 0.024 0.000 0.988 87 E CA 1.156 57.572 56.400 0.026 0.000 0.811 87 E CB -0.617 29.093 29.700 0.016 0.000 0.746 87 E HN 0.390 nan 8.360 nan 0.000 0.466 88 N N 0.183 118.899 118.700 0.027 0.000 2.417 88 N HA -0.169 4.571 4.740 0.000 0.000 0.187 88 N C 1.738 177.272 175.510 0.040 0.000 1.027 88 N CA 1.228 54.292 53.050 0.024 0.000 0.891 88 N CB -0.150 38.347 38.487 0.017 0.000 0.956 88 N HN 0.447 nan 8.380 nan 0.000 0.442 89 L N -0.737 120.523 121.223 0.062 0.000 2.145 89 L HA 0.120 4.460 4.340 0.000 0.000 0.201 89 L C 2.081 178.978 176.870 0.045 0.000 1.075 89 L CA 0.959 55.857 54.840 0.096 0.000 0.773 89 L CB -0.715 41.445 42.059 0.168 0.000 0.936 89 L HN -0.048 nan 8.230 nan 0.000 0.451 90 L N 0.566 121.808 121.223 0.033 0.000 2.127 90 L HA -0.202 4.138 4.340 0.000 0.000 0.211 90 L C 2.903 179.762 176.870 -0.017 0.000 1.089 90 L CA 1.119 55.969 54.840 0.016 0.000 0.757 90 L CB -1.106 40.960 42.059 0.013 0.000 0.899 90 L HN 0.526 nan 8.230 nan 0.000 0.434 91 A N 0.305 123.109 122.820 -0.028 0.000 1.851 91 A HA -0.215 4.105 4.320 0.000 0.000 0.216 91 A C 2.185 179.724 177.584 -0.075 0.000 1.195 91 A CA 1.510 53.515 52.037 -0.053 0.000 0.622 91 A CB -0.688 18.294 19.000 -0.029 0.000 0.831 91 A HN 0.259 nan 8.150 nan 0.000 0.444 92 L N -0.159 121.040 121.223 -0.040 0.000 2.042 92 L HA -0.180 4.160 4.340 0.000 0.000 0.210 92 L C 2.527 179.275 176.870 -0.204 0.000 1.076 92 L CA 1.724 56.549 54.840 -0.026 0.000 0.749 92 L CB -1.506 40.660 42.059 0.179 0.000 0.893 92 L HN 0.456 nan 8.230 nan 0.000 0.432 93 L N -1.067 119.997 121.223 -0.265 0.000 2.353 93 L HA -0.189 4.151 4.340 0.000 0.000 0.220 93 L C 2.291 179.013 176.870 -0.248 0.000 1.133 93 L CA 0.621 55.292 54.840 -0.282 0.000 0.798 93 L CB -0.405 41.646 42.059 -0.013 0.000 0.922 93 L HN 0.239 nan 8.230 nan 0.000 0.445 94 E N 0.687 120.779 120.200 -0.181 0.000 2.065 94 E HA 0.009 4.359 4.350 0.000 0.000 0.191 94 E C 2.218 178.714 176.600 -0.173 0.000 0.960 94 E CA 0.951 57.244 56.400 -0.178 0.000 0.824 94 E CB -0.370 29.254 29.700 -0.125 0.000 0.793 94 E HN 0.211 nan 8.360 nan 0.000 0.459 95 G N 0.836 109.499 108.800 -0.229 0.000 2.537 95 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 95 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 95 G C 0.799 175.549 174.900 -0.250 0.000 1.111 95 G CA 0.088 44.981 45.100 -0.344 0.000 0.748 95 G HN 0.064 nan 8.290 nan 0.000 0.564 96 R N 0.109 120.496 120.500 -0.188 0.000 2.504 96 R HA 0.040 4.380 4.340 0.000 0.000 0.291 96 R C 1.470 177.705 176.300 -0.108 0.000 0.974 96 R CA -0.512 55.509 56.100 -0.132 0.000 1.077 96 R CB 0.225 30.425 30.300 -0.167 0.000 0.926 96 R HN 0.144 nan 8.270 nan 0.000 0.407 97 L N 4.569 125.755 121.223 -0.063 0.000 2.450 97 L HA -0.195 4.145 4.340 0.000 0.000 0.225 97 L C 0.606 177.479 176.870 0.006 0.000 1.145 97 L CA 1.874 56.706 54.840 -0.012 0.000 0.801 97 L CB -0.351 41.755 42.059 0.078 0.000 0.924 97 L HN 0.718 nan 8.230 nan 0.000 0.447 98 D N -0.945 119.441 120.400 -0.024 0.000 2.083 98 D HA -0.171 4.469 4.640 0.000 0.000 0.199 98 D C 1.917 178.207 176.300 -0.016 0.000 0.980 98 D CA 1.345 55.328 54.000 -0.029 0.000 0.851 98 D CB -0.421 40.331 40.800 -0.080 0.000 0.997 98 D HN 0.213 nan 8.370 nan 0.000 0.449 99 N N 0.278 118.905 118.700 -0.122 0.000 2.166 99 N HA -0.120 4.620 4.740 0.000 0.000 0.186 99 N C 1.673 177.245 175.510 0.103 0.000 1.019 99 N CA 0.524 53.522 53.050 -0.085 0.000 0.856 99 N CB -0.262 38.013 38.487 -0.353 0.000 0.993 99 N HN 0.005 nan 8.380 nan 0.000 0.426 100 V N 0.185 120.146 119.914 0.079 0.000 2.214 100 V HA -0.255 3.865 4.120 0.000 0.000 0.247 100 V C 2.454 178.656 176.094 0.180 0.000 1.051 100 V CA 1.820 64.223 62.300 0.170 0.000 1.003 100 V CB -0.899 30.986 31.823 0.104 0.000 0.635 100 V HN 0.122 nan 8.190 nan 0.000 0.447 101 V N -0.844 119.145 119.914 0.126 0.000 2.278 101 V HA -0.359 3.761 4.120 0.000 0.000 0.251 101 V C 2.214 178.462 176.094 0.257 0.000 1.062 101 V CA 2.828 65.200 62.300 0.120 0.000 1.038 101 V CB -0.840 30.997 31.823 0.024 0.000 0.646 101 V HN 0.686 nan 8.190 nan 0.000 0.447 102 Y N 2.130 122.485 120.300 0.093 0.000 2.128 102 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 102 Y C 2.684 178.614 175.900 0.050 0.000 1.154 102 Y CA 2.345 60.487 58.100 0.070 0.000 1.149 102 Y CB -0.337 38.121 38.460 -0.004 0.000 0.976 102 Y HN 0.314 nan 8.280 nan 0.000 0.505 103 R N 0.198 120.779 120.500 0.135 0.000 2.357 103 R HA -0.068 4.273 4.340 0.000 0.000 0.202 103 R C 0.740 177.002 176.300 -0.064 0.000 1.047 103 R CA 1.344 57.455 56.100 0.019 0.000 1.034 103 R CB -0.665 29.744 30.300 0.183 0.000 0.875 103 R HN 0.421 nan 8.270 nan 0.000 0.473 104 M N 0.131 119.732 119.600 0.001 0.000 2.475 104 M HA 0.270 4.750 4.480 0.000 0.000 0.283 104 M C 0.594 176.703 176.300 -0.319 0.000 1.165 104 M CA 0.445 55.733 55.300 -0.021 0.000 0.976 104 M CB 1.541 34.321 32.600 0.300 0.000 1.428 104 M HN 0.543 nan 8.290 nan 0.000 0.495 105 G N 0.765 109.343 108.800 -0.369 0.000 2.284 105 G HA2 -0.250 3.710 3.960 0.000 0.000 0.230 105 G HA3 -0.250 3.710 3.960 0.000 0.000 0.230 105 G C -0.016 174.597 174.900 -0.478 0.000 1.021 105 G CA -0.521 44.288 45.100 -0.485 0.000 0.619 105 G HN 0.390 nan 8.290 nan 0.000 0.510 106 F N 2.168 122.019 119.950 -0.165 0.000 2.543 106 F HA 0.459 4.987 4.527 0.000 0.000 0.375 106 F C 1.372 177.103 175.800 -0.115 0.000 1.075 106 F CA 0.941 58.878 58.000 -0.105 0.000 1.225 106 F CB 0.622 39.591 39.000 -0.051 0.000 1.099 106 F HN 1.131 nan 8.300 nan 0.000 0.561 107 G N 1.647 110.495 108.800 0.080 0.000 2.854 107 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 107 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 107 G C 0.469 175.379 174.900 0.017 0.000 1.202 107 G CA -0.516 44.633 45.100 0.081 0.000 0.878 107 G HN 1.118 nan 8.290 nan 0.000 0.583 108 A N 1.747 124.610 122.820 0.073 0.000 1.874 108 A HA 0.459 4.779 4.320 0.000 0.000 0.214 108 A C 1.597 179.371 177.584 0.316 0.000 1.189 108 A CA 2.368 54.457 52.037 0.087 0.000 0.615 108 A CB 0.011 19.051 19.000 0.067 0.000 0.830 108 A HN 1.472 nan 8.150 nan 0.000 0.443 109 T N -0.908 113.846 114.554 0.332 0.000 2.856 109 T HA 0.383 4.734 4.350 0.000 0.000 0.283 109 T C 0.944 175.755 174.700 0.185 0.000 1.008 109 T CA -0.679 61.597 62.100 0.295 0.000 0.997 109 T CB 1.660 70.600 68.868 0.121 0.000 0.992 109 T HN 0.305 nan 8.240 nan 0.000 0.454 110 R N 1.519 121.811 120.500 -0.347 0.000 2.119 110 R HA -0.203 4.138 4.340 0.000 0.000 0.246 110 R C 2.445 178.710 176.300 -0.058 0.000 1.146 110 R CA 1.708 57.579 56.100 -0.380 0.000 0.962 110 R CB -0.563 29.426 30.300 -0.518 0.000 0.863 110 R HN 0.719 nan 8.270 nan 0.000 0.442 111 A N 1.077 123.879 122.820 -0.031 0.000 1.902 111 A HA -0.229 4.091 4.320 0.000 0.000 0.217 111 A C 2.030 179.632 177.584 0.030 0.000 1.181 111 A CA 1.607 53.652 52.037 0.013 0.000 0.623 111 A CB -0.472 18.545 19.000 0.028 0.000 0.818 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 E N -0.176 120.058 120.200 0.056 0.000 2.204 112 E HA -0.107 4.243 4.350 0.000 0.000 0.195 112 E C 1.890 178.520 176.600 0.050 0.000 0.990 112 E CA 1.013 57.446 56.400 0.054 0.000 0.821 112 E CB -0.211 29.540 29.700 0.084 0.000 0.750 112 E HN 0.562 nan 8.360 nan 0.000 0.477 113 A N 1.856 124.735 122.820 0.098 0.000 1.935 113 A HA -0.111 4.209 4.320 0.000 0.000 0.214 113 A C 2.172 179.778 177.584 0.036 0.000 1.178 113 A CA 1.000 53.098 52.037 0.102 0.000 0.640 113 A CB -0.485 18.641 19.000 0.210 0.000 0.825 113 A HN 0.362 nan 8.150 nan 0.000 0.447 114 R N 0.182 120.697 120.500 0.026 0.000 2.139 114 R HA -0.244 4.096 4.340 0.000 0.000 0.243 114 R C 2.040 178.333 176.300 -0.013 0.000 1.145 114 R CA 1.982 58.092 56.100 0.016 0.000 0.976 114 R CB -0.576 29.738 30.300 0.023 0.000 0.866 114 R HN 0.627 nan 8.270 nan 0.000 0.449 115 Q N 1.008 120.760 119.800 -0.080 0.000 2.046 115 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 115 Q C 2.317 178.082 176.000 -0.391 0.000 0.975 115 Q CA 1.434 57.061 55.803 -0.293 0.000 0.836 115 Q CB -0.038 28.499 28.738 -0.336 0.000 0.896 115 Q HN 0.483 nan 8.270 nan 0.000 0.428 116 L N -0.001 121.109 121.223 -0.189 0.000 1.971 116 L HA -0.246 4.094 4.340 0.000 0.000 0.215 116 L C 2.462 179.317 176.870 -0.025 0.000 1.072 116 L CA 1.466 56.246 54.840 -0.100 0.000 0.758 116 L CB -0.763 41.277 42.059 -0.032 0.000 0.889 116 L HN 0.198 nan 8.230 nan 0.000 0.433 117 V N -1.008 118.903 119.914 -0.006 0.000 2.287 117 V HA -0.327 3.793 4.120 0.000 0.000 0.248 117 V C 2.671 178.806 176.094 0.069 0.000 1.053 117 V CA 2.130 64.444 62.300 0.023 0.000 1.027 117 V CB -0.876 30.964 31.823 0.029 0.000 0.646 117 V HN 0.524 nan 8.190 nan 0.000 0.447 118 S N -0.345 115.422 115.700 0.112 0.000 2.400 118 S HA -0.218 4.252 4.470 0.000 0.000 0.232 118 S C 1.556 176.343 174.600 0.312 0.000 1.025 118 S CA 1.419 59.743 58.200 0.207 0.000 0.993 118 S CB -0.491 62.869 63.200 0.266 0.000 0.808 118 S HN 0.786 nan 8.310 nan 0.000 0.478 119 H N 1.321 120.396 119.070 0.009 0.000 2.568 119 H HA 0.439 4.995 4.556 0.000 0.000 0.302 119 H C 0.994 176.322 175.328 0.000 0.000 1.065 119 H CA -0.092 55.960 56.048 0.007 0.000 1.140 119 H CB 0.135 29.904 29.762 0.012 0.000 1.474 119 H HN 0.220 nan 8.280 nan 0.000 0.545 120 K N -1.171 119.291 120.400 0.103 0.000 3.596 120 K HA -0.259 4.061 4.320 0.000 0.000 0.295 120 K C 1.450 178.071 176.600 0.036 0.000 1.230 120 K CA 1.015 57.330 56.287 0.046 0.000 1.029 120 K CB -1.744 30.773 32.500 0.029 0.000 1.303 120 K HN 0.452 nan 8.250 nan 0.000 0.442 121 A N 0.659 123.513 122.820 0.057 0.000 2.259 121 A HA 0.007 4.327 4.320 0.000 0.000 0.212 121 A C 0.818 178.394 177.584 -0.013 0.000 1.178 121 A CA 0.678 52.732 52.037 0.028 0.000 0.734 121 A CB -0.182 18.839 19.000 0.036 0.000 0.774 121 A HN 0.218 nan 8.150 nan 0.000 0.481 122 I N -1.122 119.433 120.570 -0.024 0.000 2.603 122 I HA 0.569 4.739 4.170 0.000 0.000 0.300 122 I C -0.168 175.914 176.117 -0.059 0.000 1.017 122 I CA -0.515 60.742 61.300 -0.072 0.000 1.098 122 I CB 1.570 39.527 38.000 -0.072 0.000 1.279 122 I HN 0.282 nan 8.210 nan 0.000 0.437 123 M N 4.828 124.376 119.600 -0.087 0.000 2.550 123 M HA 0.718 5.198 4.480 0.000 0.000 0.292 123 M C -1.978 174.291 176.300 -0.052 0.000 1.221 123 M CA -0.496 54.773 55.300 -0.053 0.000 0.873 123 M CB 2.607 35.181 32.600 -0.043 0.000 1.727 123 M HN 0.270 nan 8.290 nan 0.000 0.459 124 V N 3.245 123.154 119.914 -0.009 0.000 2.891 124 V HA 0.310 4.430 4.120 0.000 0.000 0.304 124 V C -0.425 175.692 176.094 0.039 0.000 1.171 124 V CA -0.653 61.660 62.300 0.020 0.000 0.943 124 V CB 1.945 33.812 31.823 0.074 0.000 1.037 124 V HN 1.042 nan 8.190 nan 0.000 0.427 125 N N 3.232 121.955 118.700 0.038 0.000 2.707 125 N HA -0.195 4.545 4.740 0.000 0.000 0.253 125 N C 0.925 176.452 175.510 0.028 0.000 0.998 125 N CA 2.155 55.230 53.050 0.040 0.000 0.751 125 N CB -0.701 37.822 38.487 0.060 0.000 0.920 125 N HN 1.688 nan 8.380 nan 0.000 0.539 126 G N -0.845 107.965 108.800 0.017 0.000 5.219 126 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 126 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 126 G C 0.066 174.968 174.900 0.002 0.000 1.495 126 G CA 0.190 45.295 45.100 0.009 0.000 0.988 126 G HN 0.590 nan 8.290 nan 0.000 0.707 127 R N 0.680 121.180 120.500 0.001 0.000 2.643 127 R HA 0.508 4.849 4.340 0.000 0.000 0.270 127 R C 0.464 176.754 176.300 -0.018 0.000 1.061 127 R CA 0.077 56.170 56.100 -0.012 0.000 1.107 127 R CB 1.597 31.885 30.300 -0.021 0.000 0.999 127 R HN 0.487 nan 8.270 nan 0.000 0.460 128 V N 2.972 122.871 119.914 -0.025 0.000 2.924 128 V HA 0.229 4.349 4.120 0.000 0.000 0.305 128 V C -0.381 175.685 176.094 -0.047 0.000 1.073 128 V CA -0.099 62.184 62.300 -0.028 0.000 1.098 128 V CB 1.423 33.232 31.823 -0.023 0.000 1.000 128 V HN 0.446 nan 8.190 nan 0.000 0.484 129 V N 5.907 125.798 119.914 -0.039 0.000 2.686 129 V HA 0.425 4.545 4.120 0.000 0.000 0.306 129 V C 0.074 176.154 176.094 -0.023 0.000 1.065 129 V CA -0.076 62.188 62.300 -0.060 0.000 0.894 129 V CB 1.689 33.489 31.823 -0.039 0.000 1.004 129 V HN 1.015 nan 8.190 nan 0.000 0.424 130 N N 3.162 121.846 118.700 -0.027 0.000 2.241 130 N HA 0.376 5.116 4.740 0.000 0.000 0.238 130 N C -0.567 174.955 175.510 0.020 0.000 1.244 130 N CA -0.437 52.619 53.050 0.009 0.000 0.880 130 N CB 0.575 39.071 38.487 0.015 0.000 1.179 130 N HN 0.586 nan 8.380 nan 0.000 0.513 131 I N 1.165 121.742 120.570 0.012 0.000 2.382 131 I HA 0.366 4.536 4.170 0.000 0.000 0.285 131 I C 1.118 177.291 176.117 0.094 0.000 1.007 131 I CA -0.775 60.547 61.300 0.037 0.000 1.142 131 I CB 1.728 39.729 38.000 0.000 0.000 1.289 131 I HN 0.120 nan 8.210 nan 0.000 0.453 132 A N 4.315 127.186 122.820 0.084 0.000 1.865 132 A HA -0.162 4.158 4.320 0.000 0.000 0.217 132 A C 1.879 179.530 177.584 0.111 0.000 1.191 132 A CA 1.925 54.013 52.037 0.085 0.000 0.623 132 A CB -0.615 18.421 19.000 0.060 0.000 0.826 132 A HN 0.767 nan 8.150 nan 0.000 0.444 133 S N -0.977 114.795 115.700 0.120 0.000 3.361 133 S HA 0.125 4.595 4.470 0.000 0.000 0.246 133 S C -0.227 174.491 174.600 0.197 0.000 1.237 133 S CA -0.210 58.083 58.200 0.155 0.000 1.240 133 S CB -0.931 62.355 63.200 0.144 0.000 1.154 133 S HN 0.430 nan 8.310 nan 0.000 0.461 134 Y N 1.995 122.313 120.300 0.030 0.000 2.356 134 Y HA 0.361 4.912 4.550 0.000 0.000 0.334 134 Y C 0.137 176.037 175.900 0.001 0.000 0.958 134 Y CA -1.828 56.277 58.100 0.009 0.000 1.196 134 Y CB 0.791 39.248 38.460 -0.005 0.000 1.137 134 Y HN 0.423 nan 8.280 nan 0.000 0.485 135 Q N 5.808 125.489 119.800 -0.197 0.000 2.320 135 Q HA 0.162 4.502 4.340 0.000 0.000 0.262 135 Q C -0.808 174.769 176.000 -0.705 0.000 1.225 135 Q CA -0.020 55.593 55.803 -0.318 0.000 0.916 135 Q CB 0.184 28.837 28.738 -0.142 0.000 1.417 135 Q HN 0.609 nan 8.270 nan 0.000 0.462 136 V N 4.670 124.198 119.914 -0.644 0.000 2.352 136 V HA 0.019 4.140 4.120 0.000 0.000 0.253 136 V C 0.688 176.495 176.094 -0.479 0.000 1.083 136 V CA -0.214 61.717 62.300 -0.616 0.000 0.993 136 V CB 0.107 31.698 31.823 -0.387 0.000 1.111 136 V HN 0.765 nan 8.190 nan 0.000 0.490 137 S N 7.740 123.218 115.700 -0.370 0.000 2.589 137 S HA 0.391 4.861 4.470 0.000 0.000 0.265 137 S C -1.733 172.743 174.600 -0.206 0.000 1.342 137 S CA -0.893 57.146 58.200 -0.269 0.000 1.005 137 S CB 0.996 64.113 63.200 -0.138 0.000 0.909 137 S HN 0.581 nan 8.310 nan 0.000 0.555 138 P HA 0.187 nan 4.420 nan 0.000 0.275 138 P C -0.073 177.308 177.300 0.135 0.000 1.270 138 P CA -0.065 63.149 63.100 0.190 0.000 0.791 138 P CB -0.111 31.816 31.700 0.379 0.000 1.089 139 N N -3.175 115.630 118.700 0.174 0.000 2.946 139 N HA -0.156 4.584 4.740 0.000 0.000 0.223 139 N C -0.257 175.302 175.510 0.081 0.000 0.850 139 N CA 0.864 53.977 53.050 0.105 0.000 1.057 139 N CB -1.273 37.260 38.487 0.076 0.000 1.020 139 N HN 0.546 nan 8.380 nan 0.000 0.616 140 D N 0.644 121.091 120.400 0.079 0.000 2.390 140 D HA 0.076 4.716 4.640 0.000 0.000 0.236 140 D C 0.365 176.704 176.300 0.064 0.000 1.189 140 D CA 0.336 54.373 54.000 0.060 0.000 0.887 140 D CB 0.774 41.600 40.800 0.043 0.000 1.198 140 D HN -0.065 nan 8.370 nan 0.000 0.444 141 V N 2.526 122.470 119.914 0.051 0.000 2.112 141 V HA 0.072 4.192 4.120 0.000 0.000 0.271 141 V C 0.402 176.517 176.094 0.034 0.000 1.465 141 V CA -0.495 61.830 62.300 0.043 0.000 1.419 141 V CB 0.271 32.114 31.823 0.033 0.000 1.409 141 V HN 0.207 nan 8.190 nan 0.000 0.495 142 V N 3.246 123.183 119.914 0.038 0.000 2.811 142 V HA 0.613 4.733 4.120 0.000 0.000 0.302 142 V C 0.461 176.546 176.094 -0.015 0.000 1.063 142 V CA 0.340 62.644 62.300 0.006 0.000 1.088 142 V CB 1.380 33.212 31.823 0.015 0.000 0.982 142 V HN 0.992 nan 8.190 nan 0.000 0.485 143 S N 3.246 118.890 115.700 -0.095 0.000 2.675 143 S HA 0.366 4.836 4.470 0.000 0.000 0.297 143 S C -1.032 173.454 174.600 -0.190 0.000 1.035 143 S CA -0.810 57.331 58.200 -0.098 0.000 0.852 143 S CB 0.378 63.578 63.200 -0.001 0.000 1.051 143 S HN 0.746 nan 8.310 nan 0.000 0.451 144 I N 1.971 122.402 120.570 -0.233 0.000 2.836 144 I HA 0.252 4.422 4.170 0.000 0.000 0.285 144 I C 0.890 176.973 176.117 -0.058 0.000 1.174 144 I CA -0.517 60.671 61.300 -0.186 0.000 1.405 144 I CB 0.521 38.492 38.000 -0.048 0.000 1.385 144 I HN 0.816 nan 8.210 nan 0.000 0.594 145 R N 4.818 125.291 120.500 -0.044 0.000 2.484 145 R HA -0.059 4.281 4.340 0.000 0.000 0.293 145 R C 1.000 177.303 176.300 0.005 0.000 1.023 145 R CA 0.263 56.353 56.100 -0.015 0.000 1.037 145 R CB 0.392 30.686 30.300 -0.010 0.000 0.951 145 R HN 0.691 nan 8.270 nan 0.000 0.418 146 E N 3.018 123.222 120.200 0.008 0.000 2.463 146 E HA -0.167 4.183 4.350 0.000 0.000 0.201 146 E C 0.134 176.742 176.600 0.014 0.000 1.045 146 E CA 1.048 57.457 56.400 0.015 0.000 0.872 146 E CB 0.293 30.000 29.700 0.013 0.000 0.797 146 E HN 0.436 nan 8.360 nan 0.000 0.538 147 K N -0.515 119.892 120.400 0.012 0.000 2.504 147 K HA 0.161 4.481 4.320 0.000 0.000 0.199 147 K C 0.146 176.756 176.600 0.017 0.000 1.028 147 K CA 0.431 56.725 56.287 0.013 0.000 1.164 147 K CB 0.797 33.303 32.500 0.010 0.000 0.877 147 K HN 0.083 nan 8.250 nan 0.000 0.508 148 A N 0.259 123.091 122.820 0.021 0.000 2.360 148 A HA 0.059 4.380 4.320 0.000 0.000 0.220 148 A C 0.694 178.299 177.584 0.035 0.000 2.743 148 A CA -0.436 51.617 52.037 0.027 0.000 1.679 148 A CB -0.125 18.892 19.000 0.028 0.000 0.422 148 A HN 0.099 nan 8.150 nan 0.000 0.653 149 K N 1.019 121.441 120.400 0.037 0.000 2.160 149 K HA -0.154 4.166 4.320 0.000 0.000 0.206 149 K C 0.537 177.166 176.600 0.048 0.000 1.047 149 K CA 1.698 58.016 56.287 0.052 0.000 0.930 149 K CB -0.177 32.350 32.500 0.045 0.000 0.720 149 K HN 0.691 nan 8.250 nan 0.000 0.450 150 K N 0.459 120.878 120.400 0.033 0.000 2.484 150 K HA 0.143 4.463 4.320 0.000 0.000 0.226 150 K C 0.161 176.775 176.600 0.024 0.000 1.031 150 K CA -0.369 55.933 56.287 0.025 0.000 1.026 150 K CB 1.611 34.121 32.500 0.017 0.000 1.412 150 K HN -0.053 nan 8.250 nan 0.000 0.492 151 Q N 1.304 121.121 119.800 0.028 0.000 2.642 151 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 151 Q C 0.513 176.526 176.000 0.021 0.000 0.845 151 Q CA 0.516 56.335 55.803 0.026 0.000 0.873 151 Q CB 0.725 29.482 28.738 0.032 0.000 1.190 151 Q HN 0.603 nan 8.270 nan 0.000 0.642 152 S N -2.096 113.617 115.700 0.022 0.000 5.633 152 S HA 0.023 4.493 4.470 0.000 0.000 0.090 152 S C 1.057 175.665 174.600 0.014 0.000 1.112 152 S CA 0.132 58.340 58.200 0.014 0.000 1.357 152 S CB -0.590 62.618 63.200 0.014 0.000 1.491 152 S HN 0.256 nan 8.310 nan 0.000 0.443 153 R N 1.371 121.884 120.500 0.023 0.000 2.171 153 R HA -0.121 4.219 4.340 0.000 0.000 0.232 153 R C 2.108 178.423 176.300 0.025 0.000 1.116 153 R CA 2.012 58.127 56.100 0.026 0.000 0.901 153 R CB -1.121 29.200 30.300 0.034 0.000 0.850 153 R HN 0.361 nan 8.270 nan 0.000 0.431 154 V N 1.897 121.844 119.914 0.055 0.000 2.546 154 V HA -0.297 3.823 4.120 0.000 0.000 0.254 154 V C 1.679 177.756 176.094 -0.028 0.000 1.076 154 V CA 1.853 64.189 62.300 0.059 0.000 1.087 154 V CB -0.344 31.594 31.823 0.192 0.000 0.674 154 V HN 0.340 nan 8.190 nan 0.000 0.470 155 K N 0.959 121.352 120.400 -0.013 0.000 1.975 155 K HA 0.058 4.378 4.320 0.000 0.000 0.210 155 K C 2.207 178.778 176.600 -0.049 0.000 1.041 155 K CA 1.395 57.661 56.287 -0.034 0.000 0.942 155 K CB -0.638 31.854 32.500 -0.014 0.000 0.729 155 K HN 0.468 nan 8.250 nan 0.000 0.439 156 A N 0.947 123.748 122.820 -0.031 0.000 2.259 156 A HA 0.038 4.358 4.320 0.000 0.000 0.212 156 A C 1.877 179.432 177.584 -0.048 0.000 1.178 156 A CA 1.432 53.450 52.037 -0.033 0.000 0.734 156 A CB -0.573 18.418 19.000 -0.015 0.000 0.774 156 A HN 0.401 nan 8.150 nan 0.000 0.481 157 A N -0.641 122.137 122.820 -0.069 0.000 1.983 157 A HA 0.305 4.625 4.320 0.000 0.000 0.207 157 A C 1.757 179.241 177.584 -0.168 0.000 1.412 157 A CA 0.537 52.512 52.037 -0.104 0.000 0.750 157 A CB -0.467 18.479 19.000 -0.090 0.000 1.047 157 A HN 0.334 nan 8.150 nan 0.000 0.504 158 L N 0.866 121.962 121.223 -0.211 0.000 2.270 158 L HA -0.316 4.024 4.340 0.000 0.000 0.217 158 L C 2.528 179.279 176.870 -0.198 0.000 1.107 158 L CA 1.956 56.630 54.840 -0.277 0.000 0.772 158 L CB -0.666 41.212 42.059 -0.302 0.000 0.902 158 L HN 0.733 nan 8.230 nan 0.000 0.439 159 E N 1.033 121.148 120.200 -0.141 0.000 2.038 159 E HA -0.240 4.110 4.350 0.000 0.000 0.195 159 E C 1.957 178.493 176.600 -0.107 0.000 1.000 159 E CA 1.558 57.894 56.400 -0.107 0.000 0.803 159 E CB -0.702 28.953 29.700 -0.076 0.000 0.750 159 E HN 0.459 nan 8.360 nan 0.000 0.448 160 L N -0.771 120.387 121.223 -0.108 0.000 2.622 160 L HA 0.317 4.657 4.340 0.000 0.000 0.233 160 L C 2.210 179.000 176.870 -0.133 0.000 1.156 160 L CA 1.372 56.153 54.840 -0.099 0.000 0.866 160 L CB -1.609 40.403 42.059 -0.079 0.000 0.980 160 L HN 0.214 nan 8.230 nan 0.000 0.448 161 A N 0.843 123.557 122.820 -0.176 0.000 2.024 161 A HA -0.219 4.101 4.320 0.000 0.000 0.220 161 A C 2.368 179.854 177.584 -0.163 0.000 1.164 161 A CA 1.650 53.562 52.037 -0.209 0.000 0.643 161 A CB -0.430 18.414 19.000 -0.259 0.000 0.806 161 A HN 0.562 nan 8.150 nan 0.000 0.451 162 E N 0.272 120.393 120.200 -0.132 0.000 2.028 162 E HA -0.240 4.110 4.350 0.000 0.000 0.191 162 E C 1.966 178.515 176.600 -0.085 0.000 0.988 162 E CA 1.794 58.131 56.400 -0.105 0.000 0.799 162 E CB -0.360 29.288 29.700 -0.087 0.000 0.755 162 E HN 0.625 nan 8.360 nan 0.000 0.447 163 Q N 0.685 120.442 119.800 -0.071 0.000 2.135 163 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 163 Q C 1.103 177.076 176.000 -0.045 0.000 0.981 163 Q CA 0.867 56.642 55.803 -0.047 0.000 0.856 163 Q CB -0.400 28.318 28.738 -0.034 0.000 0.902 163 Q HN 0.077 nan 8.270 nan 0.000 0.425 164 R N 2.013 122.471 120.500 -0.071 0.000 2.480 164 R HA -0.060 4.280 4.340 0.000 0.000 0.303 164 R C -0.675 175.586 176.300 -0.065 0.000 0.985 164 R CA -0.105 55.953 56.100 -0.070 0.000 1.051 164 R CB 0.244 30.467 30.300 -0.129 0.000 0.935 164 R HN 0.010 nan 8.270 nan 0.000 0.410 165 E N 4.542 124.728 120.200 -0.022 0.000 2.877 165 E HA -0.125 4.225 4.350 0.000 0.000 0.230 165 E C -0.424 176.130 176.600 -0.076 0.000 1.126 165 E CA 0.705 57.093 56.400 -0.020 0.000 0.946 165 E CB -0.001 29.721 29.700 0.037 0.000 0.965 165 E HN 0.198 nan 8.360 nan 0.000 0.529 166 K N 5.210 125.544 120.400 -0.109 0.000 2.397 166 K HA -0.086 4.234 4.320 0.000 0.000 0.263 166 K C -2.077 174.369 176.600 -0.256 0.000 1.143 166 K CA -0.294 55.888 56.287 -0.174 0.000 1.207 166 K CB -0.631 31.785 32.500 -0.141 0.000 0.804 166 K HN 0.423 nan 8.250 nan 0.000 0.494 167 P HA 0.070 nan 4.420 nan 0.000 0.271 167 P C 0.103 176.981 177.300 -0.703 0.000 1.216 167 P CA -0.122 62.455 63.100 -0.872 0.000 0.771 167 P CB 0.861 31.770 31.700 -1.318 0.000 0.864 168 T N 1.166 115.387 114.554 -0.555 0.000 3.021 168 T HA -0.009 4.342 4.350 0.000 0.000 0.245 168 T C 1.128 175.665 174.700 -0.272 0.000 1.028 168 T CA 0.528 62.462 62.100 -0.278 0.000 1.139 168 T CB -0.537 68.293 68.868 -0.063 0.000 0.884 168 T HN 0.638 nan 8.240 nan 0.000 0.457 169 W N 3.846 125.040 121.300 -0.178 0.000 2.874 169 W HA 0.389 5.049 4.660 0.000 0.000 0.242 169 W C 0.048 176.285 176.519 -0.470 0.000 1.285 169 W CA -0.713 56.465 57.345 -0.278 0.000 1.379 169 W CB -1.139 28.149 29.460 -0.286 0.000 1.137 169 W HN 0.225 nan 8.180 nan 0.000 0.683 170 L N -2.390 118.417 121.223 -0.695 0.000 2.765 170 L HA 0.693 5.033 4.340 0.000 0.000 0.263 170 L C -1.309 175.333 176.870 -0.379 0.000 1.068 170 L CA -1.756 52.749 54.840 -0.558 0.000 0.903 170 L CB 1.385 43.021 42.059 -0.705 0.000 1.512 170 L HN -0.105 nan 8.230 nan 0.000 0.404 171 E N 0.529 120.589 120.200 -0.233 0.000 2.283 171 E HA 0.609 4.959 4.350 0.000 0.000 0.258 171 E C -1.612 174.923 176.600 -0.109 0.000 0.893 171 E CA -0.727 55.574 56.400 -0.165 0.000 0.798 171 E CB 2.822 32.456 29.700 -0.109 0.000 1.242 171 E HN 0.572 nan 8.360 nan 0.000 0.414 172 V N 2.784 122.626 119.914 -0.120 0.000 2.443 172 V HA 0.342 4.462 4.120 0.000 0.000 0.293 172 V C -1.453 174.592 176.094 -0.083 0.000 1.021 172 V CA -0.613 61.645 62.300 -0.070 0.000 0.848 172 V CB 1.616 33.400 31.823 -0.064 0.000 0.998 172 V HN 0.575 nan 8.190 nan 0.000 0.424 173 D N 5.667 126.037 120.400 -0.050 0.000 2.396 173 D HA 0.500 5.140 4.640 0.000 0.000 0.225 173 D C 1.063 177.325 176.300 -0.063 0.000 1.121 173 D CA 0.430 54.395 54.000 -0.058 0.000 0.853 173 D CB 1.914 42.692 40.800 -0.036 0.000 1.043 173 D HN 0.721 nan 8.370 nan 0.000 0.500 174 A N 3.065 125.818 122.820 -0.112 0.000 2.139 174 A HA -0.088 4.232 4.320 0.000 0.000 0.221 174 A C 2.023 179.557 177.584 -0.083 0.000 1.159 174 A CA 1.704 53.653 52.037 -0.147 0.000 0.662 174 A CB -0.636 18.259 19.000 -0.175 0.000 0.796 174 A HN 0.608 nan 8.150 nan 0.000 0.463 175 G N 1.110 109.878 108.800 -0.053 0.000 2.955 175 G HA2 -0.363 3.597 3.960 0.000 0.000 0.210 175 G HA3 -0.363 3.597 3.960 0.000 0.000 0.210 175 G C 1.315 176.209 174.900 -0.009 0.000 1.364 175 G CA 1.560 46.642 45.100 -0.030 0.000 0.788 175 G HN 0.791 nan 8.290 nan 0.000 0.715 176 K N 0.018 120.424 120.400 0.010 0.000 2.522 176 K HA 0.380 4.700 4.320 0.000 0.000 0.194 176 K C 0.821 177.462 176.600 0.067 0.000 1.026 176 K CA 0.470 56.774 56.287 0.030 0.000 1.119 176 K CB -0.343 32.173 32.500 0.027 0.000 0.856 176 K HN 0.448 nan 8.250 nan 0.000 0.513 177 M N 0.442 120.087 119.600 0.076 0.000 2.503 177 M HA -0.246 4.234 4.480 0.000 0.000 0.208 177 M C -0.764 175.737 176.300 0.336 0.000 0.434 177 M CA 1.104 56.520 55.300 0.194 0.000 0.551 177 M CB -2.264 30.495 32.600 0.264 0.000 2.025 177 M HN 0.613 nan 8.290 nan 0.000 0.827 178 E N -0.045 120.277 120.200 0.203 0.000 2.378 178 E HA 0.936 5.286 4.350 0.000 0.000 0.265 178 E C 0.010 176.698 176.600 0.147 0.000 0.932 178 E CA -0.220 56.282 56.400 0.169 0.000 0.795 178 E CB 2.529 32.278 29.700 0.083 0.000 1.296 178 E HN 0.317 nan 8.360 nan 0.000 0.438 179 G N -0.218 108.653 108.800 0.117 0.000 2.547 179 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 179 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 179 G C -1.406 173.540 174.900 0.076 0.000 1.471 179 G CA -0.640 44.511 45.100 0.085 0.000 0.798 179 G HN 0.520 nan 8.290 nan 0.000 0.504 180 T N 0.605 115.193 114.554 0.057 0.000 2.921 180 T HA 0.384 4.734 4.350 0.000 0.000 0.297 180 T C -0.995 173.767 174.700 0.105 0.000 1.013 180 T CA -0.333 61.819 62.100 0.087 0.000 0.990 180 T CB 1.498 70.404 68.868 0.063 0.000 1.023 180 T HN 0.499 nan 8.240 nan 0.000 0.447 181 F N 4.613 124.585 119.950 0.038 0.000 2.502 181 F HA 0.195 4.722 4.527 0.000 0.000 0.361 181 F C 1.617 177.462 175.800 0.076 0.000 1.157 181 F CA 0.018 58.064 58.000 0.077 0.000 1.096 181 F CB 0.294 39.350 39.000 0.094 0.000 1.141 181 F HN 0.623 nan 8.300 nan 0.000 0.579 182 K N 4.537 124.866 120.400 -0.117 0.000 1.971 182 K HA -0.186 4.134 4.320 0.000 0.000 0.221 182 K C 0.142 176.793 176.600 0.086 0.000 1.050 182 K CA 1.932 58.199 56.287 -0.035 0.000 0.967 182 K CB 0.204 32.638 32.500 -0.111 0.000 0.733 182 K HN 0.764 nan 8.250 nan 0.000 0.445 183 R N -0.775 119.744 120.500 0.032 0.000 2.752 183 R HA 0.323 4.663 4.340 0.000 0.000 0.271 183 R C -1.389 175.106 176.300 0.324 0.000 1.026 183 R CA -1.118 55.118 56.100 0.227 0.000 0.901 183 R CB 0.457 30.840 30.300 0.137 0.000 1.243 183 R HN -0.198 nan 8.270 nan 0.000 0.463 184 K N 1.928 122.572 120.400 0.406 0.000 2.569 184 K HA 0.037 4.357 4.320 0.000 0.000 0.280 184 K C -1.916 174.730 176.600 0.075 0.000 0.984 184 K CA -0.722 55.752 56.287 0.311 0.000 1.064 184 K CB 0.008 32.591 32.500 0.139 0.000 0.866 184 K HN 0.577 nan 8.250 nan 0.000 0.492 185 P HA 0.004 nan 4.420 nan 0.000 0.252 185 P C -0.061 177.077 177.300 -0.269 0.000 1.727 185 P CA -0.221 62.514 63.100 -0.607 0.000 1.134 185 P CB 0.204 31.058 31.700 -1.409 0.000 1.876 186 E N 3.618 123.770 120.200 -0.080 0.000 2.752 186 E HA -0.155 4.195 4.350 0.000 0.000 0.241 186 E C 1.343 177.919 176.600 -0.041 0.000 1.016 186 E CA 0.148 56.531 56.400 -0.029 0.000 0.952 186 E CB 0.296 30.010 29.700 0.023 0.000 0.921 186 E HN 0.154 nan 8.360 nan 0.000 0.515 187 R N 3.934 124.409 120.500 -0.042 0.000 2.365 187 R HA -0.357 3.983 4.340 0.000 0.000 0.230 187 R C 2.007 178.303 176.300 -0.006 0.000 1.047 187 R CA 2.897 58.981 56.100 -0.027 0.000 0.825 187 R CB -1.363 28.936 30.300 -0.002 0.000 0.972 187 R HN 0.589 nan 8.270 nan 0.000 0.396 188 S N -0.132 115.577 115.700 0.015 0.000 2.392 188 S HA -0.257 4.213 4.470 0.000 0.000 0.225 188 S C 1.481 176.117 174.600 0.059 0.000 1.041 188 S CA 2.289 60.510 58.200 0.035 0.000 1.100 188 S CB -0.827 62.396 63.200 0.039 0.000 1.029 188 S HN 0.733 nan 8.310 nan 0.000 0.424 189 D N 0.973 121.423 120.400 0.084 0.000 2.280 189 D HA -0.159 4.481 4.640 0.000 0.000 0.206 189 D C 1.003 177.420 176.300 0.196 0.000 0.988 189 D CA 0.540 54.643 54.000 0.171 0.000 0.886 189 D CB -0.823 40.143 40.800 0.276 0.000 0.914 189 D HN 0.481 nan 8.370 nan 0.000 0.473 190 L N 1.128 122.378 121.223 0.046 0.000 2.505 190 L HA 0.037 4.378 4.340 0.000 0.000 0.279 190 L C 0.219 177.155 176.870 0.110 0.000 1.211 190 L CA -0.256 54.594 54.840 0.016 0.000 1.059 190 L CB -0.243 41.767 42.059 -0.081 0.000 1.340 190 L HN -0.046 nan 8.230 nan 0.000 0.447 191 S N 4.111 119.922 115.700 0.185 0.000 3.007 191 S HA 0.289 4.759 4.470 0.000 0.000 0.312 191 S C 0.117 174.811 174.600 0.158 0.000 1.068 191 S CA 0.242 58.542 58.200 0.166 0.000 1.597 191 S CB -0.696 62.620 63.200 0.192 0.000 1.495 191 S HN 0.712 nan 8.310 nan 0.000 0.612 192 A N 3.697 126.573 122.820 0.094 0.000 2.540 192 A HA 0.508 4.828 4.320 0.000 0.000 0.297 192 A C 0.112 177.704 177.584 0.015 0.000 1.056 192 A CA -0.592 51.475 52.037 0.051 0.000 0.700 192 A CB 1.081 20.111 19.000 0.051 0.000 1.280 192 A HN 0.632 nan 8.150 nan 0.000 0.398 193 D N 1.758 122.152 120.400 -0.010 0.000 2.349 193 D HA 0.043 4.683 4.640 0.000 0.000 0.214 193 D C 0.556 176.836 176.300 -0.033 0.000 1.063 193 D CA -0.083 53.907 54.000 -0.018 0.000 0.847 193 D CB -0.216 40.571 40.800 -0.022 0.000 0.933 193 D HN 0.360 nan 8.370 nan 0.000 0.513 194 I N 1.584 122.126 120.570 -0.046 0.000 2.948 194 I HA -0.056 4.114 4.170 0.000 0.000 0.303 194 I C 0.481 176.575 176.117 -0.039 0.000 1.224 194 I CA 0.074 61.337 61.300 -0.061 0.000 1.442 194 I CB -0.540 37.410 38.000 -0.083 0.000 1.328 194 I HN -0.010 nan 8.210 nan 0.000 0.578 195 N N 6.485 125.160 118.700 -0.041 0.000 2.426 195 N HA 0.144 4.884 4.740 0.000 0.000 0.257 195 N C 0.764 176.270 175.510 -0.006 0.000 1.002 195 N CA -0.405 52.636 53.050 -0.015 0.000 0.942 195 N CB 1.644 40.120 38.487 -0.019 0.000 1.112 195 N HN 0.476 nan 8.380 nan 0.000 0.499 196 E N 0.502 120.718 120.200 0.028 0.000 2.474 196 E HA -0.049 4.301 4.350 0.000 0.000 0.195 196 E C 0.527 177.152 176.600 0.041 0.000 1.039 196 E CA 0.146 56.557 56.400 0.018 0.000 0.881 196 E CB 0.032 29.747 29.700 0.025 0.000 0.970 196 E HN 0.574 nan 8.360 nan 0.000 0.486 197 H N 0.862 119.914 119.070 -0.029 0.000 2.573 197 H HA 0.113 4.669 4.556 0.000 0.000 0.279 197 H C 1.124 176.433 175.328 -0.032 0.000 1.066 197 H CA 0.498 56.534 56.048 -0.020 0.000 1.179 197 H CB 0.259 30.011 29.762 -0.017 0.000 1.303 197 H HN 0.195 nan 8.280 nan 0.000 0.626 198 L N -1.599 119.620 121.223 -0.008 0.000 2.663 198 L HA 0.057 4.397 4.340 0.000 0.000 0.218 198 L C 2.129 178.924 176.870 -0.125 0.000 1.043 198 L CA 0.128 54.932 54.840 -0.060 0.000 0.876 198 L CB -0.126 41.888 42.059 -0.074 0.000 1.263 198 L HN 0.071 nan 8.230 nan 0.000 0.486 199 I N 1.034 121.513 120.570 -0.152 0.000 2.399 199 I HA -0.243 3.927 4.170 0.000 0.000 0.254 199 I C 2.205 178.177 176.117 -0.241 0.000 1.146 199 I CA 1.217 62.362 61.300 -0.259 0.000 1.412 199 I CB -0.346 37.544 38.000 -0.183 0.000 1.076 199 I HN 0.105 nan 8.210 nan 0.000 0.432 200 V N -0.429 119.429 119.914 -0.095 0.000 2.951 200 V HA -0.082 4.038 4.120 0.000 0.000 0.255 200 V C 2.041 178.133 176.094 -0.004 0.000 1.088 200 V CA 1.153 63.464 62.300 0.018 0.000 1.109 200 V CB -0.513 31.318 31.823 0.013 0.000 0.724 200 V HN 0.306 nan 8.190 nan 0.000 0.471 201 E N 0.449 120.616 120.200 -0.055 0.000 2.065 201 E HA 0.028 4.378 4.350 0.000 0.000 0.191 201 E C 1.856 178.451 176.600 -0.008 0.000 0.960 201 E CA 0.403 56.791 56.400 -0.021 0.000 0.824 201 E CB -0.474 29.215 29.700 -0.019 0.000 0.793 201 E HN 0.307 nan 8.360 nan 0.000 0.459 202 L N -0.017 121.185 121.223 -0.035 0.000 2.197 202 L HA -0.190 4.151 4.340 0.000 0.000 0.215 202 L C 1.039 177.984 176.870 0.124 0.000 1.095 202 L CA 1.805 56.660 54.840 0.025 0.000 0.764 202 L CB -0.258 41.766 42.059 -0.059 0.000 0.897 202 L HN 0.288 nan 8.230 nan 0.000 0.436 203 Y N -2.217 117.891 120.300 -0.321 0.000 2.555 203 Y HA 0.120 4.670 4.550 0.000 0.000 0.259 203 Y C 1.755 177.549 175.900 -0.176 0.000 1.179 203 Y CA 0.050 57.889 58.100 -0.435 0.000 1.230 203 Y CB 0.319 38.073 38.460 -1.178 0.000 1.146 203 Y HN 0.333 nan 8.280 nan 0.000 0.526 204 S N -1.629 114.107 115.700 0.061 0.000 2.578 204 S HA 0.222 4.692 4.470 0.000 0.000 0.231 204 S C 0.310 174.943 174.600 0.054 0.000 0.994 204 S CA -0.609 57.657 58.200 0.110 0.000 0.956 204 S CB 0.147 63.414 63.200 0.111 0.000 0.870 204 S HN 0.086 nan 8.310 nan 0.000 0.494 205 K N 0.000 120.415 120.400 0.025 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.293 56.287 0.010 0.000 0.838 205 K CB 0.000 32.501 32.500 0.002 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543