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 3ofa_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 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N -0.255 120.287 120.500 0.070 0.000 2.873 2 R HA 0.114 4.454 4.340 -0.000 0.000 0.267 2 R C 0.913 177.284 176.300 0.119 0.000 1.009 2 R CA 0.562 56.720 56.100 0.097 0.000 1.152 2 R CB -0.255 30.089 30.300 0.074 0.000 1.047 2 R HN 0.747 nan 8.270 nan 0.000 0.470 3 Y N 0.851 121.171 120.300 0.034 0.000 2.109 3 Y HA -0.201 4.349 4.550 -0.000 0.000 0.281 3 Y C 1.472 177.386 175.900 0.025 0.000 1.113 3 Y CA 1.844 59.961 58.100 0.028 0.000 1.098 3 Y CB -0.058 38.418 38.460 0.027 0.000 0.996 3 Y HN 0.501 nan 8.280 nan 0.000 0.485 4 L N -1.621 119.411 121.223 -0.318 0.000 4.342 4 L HA -0.206 4.134 4.340 -0.000 0.000 0.395 4 L C 1.055 177.616 176.870 -0.515 0.000 0.764 4 L CA 1.017 55.659 54.840 -0.330 0.000 2.417 4 L CB -1.984 39.950 42.059 -0.209 0.000 1.210 4 L HN 0.571 nan 8.230 nan 0.000 0.626 5 G N -1.015 107.025 108.800 -1.267 0.000 2.508 5 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 5 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 5 G C -2.354 172.512 174.900 -0.056 0.000 1.389 5 G CA -0.631 44.061 45.100 -0.680 0.000 1.050 5 G HN 0.070 nan 8.290 nan 0.000 0.522 6 P HA 0.100 nan 4.420 nan 0.000 0.260 6 P C 0.575 178.048 177.300 0.288 0.000 1.207 6 P CA 0.090 63.299 63.100 0.181 0.000 0.780 6 P CB 0.630 32.404 31.700 0.123 0.000 0.789 7 K N 3.836 124.367 120.400 0.218 0.000 2.001 7 K HA -0.088 4.231 4.320 -0.000 0.000 0.208 7 K C 1.527 178.159 176.600 0.054 0.000 1.048 7 K CA 0.939 57.309 56.287 0.139 0.000 0.932 7 K CB -0.727 31.836 32.500 0.106 0.000 0.715 7 K HN 0.168 nan 8.250 nan 0.000 0.437 8 L N 2.145 123.398 121.223 0.050 0.000 1.989 8 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 8 L C 2.672 179.551 176.870 0.016 0.000 1.071 8 L CA 1.890 56.744 54.840 0.023 0.000 0.749 8 L CB -1.159 40.912 42.059 0.021 0.000 0.890 8 L HN 0.381 nan 8.230 nan 0.000 0.431 9 K N -0.166 120.254 120.400 0.034 0.000 2.107 9 K HA -0.245 4.075 4.320 -0.000 0.000 0.211 9 K C 2.249 178.852 176.600 0.005 0.000 1.049 9 K CA 1.514 57.818 56.287 0.029 0.000 0.927 9 K CB -0.153 32.382 32.500 0.057 0.000 0.714 9 K HN 0.179 nan 8.250 nan 0.000 0.452 10 L N 0.135 121.347 121.223 -0.018 0.000 1.944 10 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 10 L C 2.575 179.413 176.870 -0.055 0.000 1.075 10 L CA 1.775 56.569 54.840 -0.077 0.000 0.767 10 L CB -0.659 41.293 42.059 -0.178 0.000 0.890 10 L HN 0.250 nan 8.230 nan 0.000 0.434 11 S N -1.012 114.662 115.700 -0.043 0.000 2.428 11 S HA -0.241 4.229 4.470 -0.000 0.000 0.240 11 S C 2.025 176.614 174.600 -0.019 0.000 1.036 11 S CA 1.324 59.509 58.200 -0.025 0.000 1.009 11 S CB -0.206 62.984 63.200 -0.017 0.000 0.803 11 S HN 0.260 nan 8.310 nan 0.000 0.486 12 R N 0.079 120.570 120.500 -0.015 0.000 2.062 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 12 R C 2.578 178.872 176.300 -0.010 0.000 1.136 12 R CA 1.615 57.710 56.100 -0.009 0.000 0.948 12 R CB -0.409 29.889 30.300 -0.002 0.000 0.845 12 R HN 0.240 nan 8.270 nan 0.000 0.430 13 R N 1.617 122.109 120.500 -0.014 0.000 2.073 13 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 13 R C 1.808 178.095 176.300 -0.022 0.000 1.134 13 R CA 1.663 57.755 56.100 -0.015 0.000 0.952 13 R CB -0.279 30.011 30.300 -0.018 0.000 0.850 13 R HN 0.161 nan 8.270 nan 0.000 0.433 14 E N -0.394 119.789 120.200 -0.029 0.000 2.401 14 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 14 E C 0.910 177.498 176.600 -0.019 0.000 1.023 14 E CA 1.050 57.431 56.400 -0.031 0.000 0.859 14 E CB -0.217 29.462 29.700 -0.036 0.000 0.780 14 E HN 0.644 nan 8.360 nan 0.000 0.523 15 G N 0.961 109.753 108.800 -0.013 0.000 2.149 15 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.235 15 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.235 15 G C 0.252 175.151 174.900 -0.001 0.000 1.018 15 G CA 0.671 45.767 45.100 -0.007 0.000 0.728 15 G HN 0.311 nan 8.290 nan 0.000 0.508 16 T N -1.341 113.214 114.554 0.002 0.000 2.661 16 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 16 T C -1.233 173.471 174.700 0.007 0.000 1.441 16 T CA -0.298 61.808 62.100 0.011 0.000 0.999 16 T CB 1.674 70.562 68.868 0.033 0.000 1.650 16 T HN 0.152 nan 8.240 nan 0.000 0.489 17 D N 0.060 120.464 120.400 0.007 0.000 2.313 17 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 17 D C 0.134 176.500 176.300 0.109 0.000 1.094 17 D CA -0.271 53.715 54.000 -0.023 0.000 0.925 17 D CB 0.660 41.358 40.800 -0.170 0.000 1.188 17 D HN 0.430 nan 8.370 nan 0.000 0.430 18 L N 2.270 123.575 121.223 0.137 0.000 3.386 18 L HA 0.224 4.564 4.340 -0.000 0.000 0.307 18 L C -0.193 176.928 176.870 0.419 0.000 1.235 18 L CA -0.431 54.567 54.840 0.263 0.000 1.056 18 L CB 0.269 42.367 42.059 0.066 0.000 1.453 18 L HN 0.381 nan 8.230 nan 0.000 0.615 19 F N -0.429 119.484 119.950 -0.063 0.000 3.040 19 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 19 F C 0.992 176.742 175.800 -0.083 0.000 0.948 19 F CA 0.363 58.329 58.000 -0.055 0.000 1.022 19 F CB -2.146 36.807 39.000 -0.080 0.000 1.023 19 F HN 0.034 nan 8.300 nan 0.000 0.742 20 L N -0.683 120.583 121.223 0.071 0.000 2.357 20 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 20 L C 2.273 179.170 176.870 0.045 0.000 1.075 20 L CA 0.801 55.663 54.840 0.038 0.000 0.830 20 L CB -0.143 41.927 42.059 0.019 0.000 0.996 20 L HN 0.174 nan 8.230 nan 0.000 0.467 21 K N 0.370 120.789 120.400 0.032 0.000 2.399 21 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 21 K C 1.368 177.990 176.600 0.036 0.000 1.023 21 K CA 0.094 56.400 56.287 0.032 0.000 1.127 21 K CB 0.445 32.954 32.500 0.015 0.000 0.856 21 K HN 0.030 nan 8.250 nan 0.000 0.514 22 S N 0.707 116.441 115.700 0.057 0.000 2.461 22 S HA -0.294 4.176 4.470 -0.000 0.000 0.266 22 S C 1.654 176.295 174.600 0.069 0.000 1.138 22 S CA 1.765 60.016 58.200 0.083 0.000 1.146 22 S CB -0.984 62.355 63.200 0.232 0.000 1.042 22 S HN 0.690 nan 8.310 nan 0.000 0.448 23 G N 1.322 110.169 108.800 0.078 0.000 3.451 23 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.371 23 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.371 23 G C 1.152 176.077 174.900 0.041 0.000 0.895 23 G CA 1.754 46.889 45.100 0.059 0.000 0.744 23 G HN 0.474 nan 8.290 nan 0.000 1.227 24 V N 1.700 121.629 119.914 0.024 0.000 2.251 24 V HA 0.125 4.245 4.120 -0.000 0.000 0.237 24 V C 1.960 178.055 176.094 0.002 0.000 1.040 24 V CA 2.742 65.050 62.300 0.013 0.000 1.005 24 V CB -0.647 31.182 31.823 0.009 0.000 0.645 24 V HN 0.906 nan 8.190 nan 0.000 0.458 25 R N -0.347 120.150 120.500 -0.006 0.000 2.936 25 R HA 0.897 5.237 4.340 -0.000 0.000 0.218 25 R C -0.085 176.194 176.300 -0.034 0.000 1.528 25 R CA 0.198 56.285 56.100 -0.022 0.000 1.005 25 R CB 0.672 30.957 30.300 -0.025 0.000 2.099 25 R HN 0.333 nan 8.270 nan 0.000 0.527 26 A N -1.046 121.738 122.820 -0.060 0.000 3.292 26 A HA 0.242 4.562 4.320 -0.000 0.000 0.072 26 A C -0.915 176.601 177.584 -0.113 0.000 1.384 26 A CA -0.288 51.697 52.037 -0.086 0.000 1.852 26 A CB -0.606 18.324 19.000 -0.118 0.000 1.813 26 A HN 0.717 nan 8.150 nan 0.000 0.792 27 I N 1.773 122.231 120.570 -0.188 0.000 5.026 27 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 27 I C 0.665 176.716 176.117 -0.109 0.000 1.267 27 I CA 1.056 62.246 61.300 -0.183 0.000 2.647 27 I CB -2.240 35.666 38.000 -0.157 0.000 2.149 27 I HN 1.027 nan 8.210 nan 0.000 0.322 28 D N 1.075 121.418 120.400 -0.095 0.000 3.488 28 D HA -0.331 4.309 4.640 -0.000 0.000 0.167 28 D C 0.442 176.715 176.300 -0.044 0.000 1.091 28 D CA 1.674 55.639 54.000 -0.057 0.000 0.905 28 D CB -0.874 39.898 40.800 -0.046 0.000 0.481 28 D HN 0.645 nan 8.370 nan 0.000 0.457 29 T N -1.836 112.699 114.554 -0.033 0.000 0.541 29 T HA -0.076 4.274 4.350 -0.000 0.000 0.774 29 T C 0.106 174.794 174.700 -0.020 0.000 0.992 29 T CA 1.896 63.982 62.100 -0.024 0.000 4.077 29 T CB -0.589 68.265 68.868 -0.025 0.000 2.303 29 T HN 1.150 nan 8.240 nan 0.000 0.398 30 K N -1.649 118.743 120.400 -0.015 0.000 3.162 30 K HA -0.139 4.181 4.320 -0.000 0.000 0.268 30 K C 0.564 177.159 176.600 -0.009 0.000 1.062 30 K CA 1.282 57.562 56.287 -0.011 0.000 0.769 30 K CB -2.267 30.226 32.500 -0.012 0.000 1.274 30 K HN 1.418 nan 8.250 nan 0.000 0.478 31 C N -4.714 114.582 119.300 -0.008 0.000 4.895 31 C HA 0.357 4.817 4.460 -0.000 0.000 0.352 31 C C 0.403 175.391 174.990 -0.004 0.000 1.840 31 C CA 0.090 59.106 59.018 -0.004 0.000 1.791 31 C CB 0.257 27.993 27.740 -0.006 0.000 2.406 31 C HN 0.493 nan 8.230 nan 0.000 0.543 32 K N -0.393 120.004 120.400 -0.006 0.000 3.493 32 K HA -0.142 4.178 4.320 -0.000 0.000 0.295 32 K C -0.187 176.409 176.600 -0.005 0.000 1.356 32 K CA 0.926 57.210 56.287 -0.005 0.000 0.942 32 K CB -2.367 30.131 32.500 -0.003 0.000 1.365 32 K HN 1.166 nan 8.250 nan 0.000 0.472 33 I N 1.324 121.889 120.570 -0.008 0.000 3.396 33 I HA -0.175 3.995 4.170 -0.000 0.000 0.356 33 I C 1.211 177.324 176.117 -0.006 0.000 1.198 33 I CA 2.142 63.437 61.300 -0.009 0.000 1.512 33 I CB 0.214 38.205 38.000 -0.016 0.000 1.283 33 I HN 0.581 nan 8.210 nan 0.000 0.480 34 E N 3.643 123.841 120.200 -0.003 0.000 3.798 34 E HA -0.324 4.026 4.350 -0.000 0.000 0.175 34 E C 0.660 177.262 176.600 0.003 0.000 1.057 34 E CA 1.858 58.258 56.400 -0.001 0.000 2.550 34 E CB -1.510 28.189 29.700 -0.002 0.000 1.647 34 E HN 0.757 nan 8.360 nan 0.000 0.524 35 Q N 0.903 120.705 119.800 0.003 0.000 2.594 35 Q HA 0.352 4.692 4.340 -0.000 0.000 0.215 35 Q C -0.095 175.910 176.000 0.007 0.000 0.962 35 Q CA 0.887 56.694 55.803 0.006 0.000 1.003 35 Q CB -0.064 28.676 28.738 0.003 0.000 1.000 35 Q HN 0.499 nan 8.270 nan 0.000 0.571 36 A N -0.206 122.619 122.820 0.008 0.000 2.188 36 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 36 A C -2.476 175.116 177.584 0.012 0.000 1.509 36 A CA -0.778 51.265 52.037 0.010 0.000 1.574 36 A CB 0.286 19.288 19.000 0.003 0.000 1.049 36 A HN 0.009 nan 8.150 nan 0.000 0.850 37 P HA 0.119 nan 4.420 nan 0.000 0.233 37 P C 1.204 178.519 177.300 0.025 0.000 1.167 37 P CA 1.901 65.011 63.100 0.017 0.000 0.770 37 P CB 0.605 32.314 31.700 0.015 0.000 0.837 38 G N -1.335 107.482 108.800 0.029 0.000 3.495 38 G HA2 0.081 4.041 3.960 -0.000 0.000 0.178 38 G HA3 0.081 4.041 3.960 -0.000 0.000 0.178 38 G C 0.189 175.100 174.900 0.017 0.000 1.262 38 G CA 0.194 45.314 45.100 0.033 0.000 1.096 38 G HN 0.035 nan 8.290 nan 0.000 0.727 39 Q N -1.075 118.735 119.800 0.016 0.000 2.384 39 Q HA 0.109 4.449 4.340 -0.000 0.000 0.264 39 Q C 0.572 176.492 176.000 -0.134 0.000 0.825 39 Q CA 0.067 55.835 55.803 -0.058 0.000 0.984 39 Q CB 0.544 29.236 28.738 -0.077 0.000 1.183 39 Q HN 0.605 nan 8.270 nan 0.000 0.537 40 H N 0.191 119.265 119.070 0.006 0.000 2.567 40 H HA 0.196 4.752 4.556 -0.000 0.000 0.294 40 H C 1.373 176.703 175.328 0.004 0.000 1.050 40 H CA 0.545 56.596 56.048 0.005 0.000 1.168 40 H CB 0.347 30.112 29.762 0.005 0.000 1.422 40 H HN 0.392 nan 8.280 nan 0.000 0.562 41 G N 0.930 109.773 108.800 0.072 0.000 2.503 41 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 41 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 41 G C 1.713 176.639 174.900 0.044 0.000 1.131 41 G CA 0.828 45.957 45.100 0.049 0.000 0.756 41 G HN 0.452 nan 8.290 nan 0.000 0.572 42 A N -0.179 122.666 122.820 0.041 0.000 2.235 42 A HA 0.249 4.569 4.320 -0.000 0.000 0.208 42 A C 1.501 179.111 177.584 0.044 0.000 1.172 42 A CA -0.100 51.957 52.037 0.033 0.000 0.786 42 A CB -0.124 18.889 19.000 0.023 0.000 0.804 42 A HN 0.203 nan 8.150 nan 0.000 0.479 43 R N 0.654 121.192 120.500 0.064 0.000 2.679 43 R HA 0.047 4.387 4.340 -0.000 0.000 0.268 43 R C 0.187 176.505 176.300 0.029 0.000 1.044 43 R CA 0.097 56.229 56.100 0.053 0.000 1.105 43 R CB 0.363 30.696 30.300 0.055 0.000 0.989 43 R HN 0.342 nan 8.270 nan 0.000 0.447 44 K N 4.425 124.837 120.400 0.020 0.000 2.180 44 K HA 0.208 4.528 4.320 -0.000 0.000 0.250 44 K C -2.059 174.545 176.600 0.007 0.000 1.135 44 K CA -1.501 54.793 56.287 0.012 0.000 1.037 44 K CB 0.379 32.885 32.500 0.010 0.000 1.624 44 K HN 0.169 nan 8.250 nan 0.000 0.382 45 P HA 0.090 nan 4.420 nan 0.000 0.263 45 P C -1.135 176.165 177.300 0.001 0.000 1.601 45 P CA -0.182 62.919 63.100 0.002 0.000 1.161 45 P CB 0.125 31.826 31.700 0.003 0.000 1.730 46 R N 3.415 123.916 120.500 0.002 0.000 2.605 46 R HA 0.188 4.528 4.340 -0.000 0.000 0.271 46 R C 0.704 177.007 176.300 0.005 0.000 1.418 46 R CA -0.261 55.840 56.100 0.003 0.000 1.102 46 R CB -0.566 29.736 30.300 0.003 0.000 1.131 46 R HN 0.499 nan 8.270 nan 0.000 0.554 47 L N -0.665 120.561 121.223 0.005 0.000 2.375 47 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 47 L C 0.497 177.377 176.870 0.017 0.000 1.058 47 L CA -0.855 53.992 54.840 0.011 0.000 0.803 47 L CB 1.630 43.692 42.059 0.005 0.000 1.212 47 L HN 0.399 nan 8.230 nan 0.000 0.451 48 S N 0.460 116.184 115.700 0.040 0.000 2.608 48 S HA 0.022 4.492 4.470 -0.000 0.000 0.261 48 S C 0.770 175.398 174.600 0.047 0.000 1.314 48 S CA 0.093 58.325 58.200 0.053 0.000 0.992 48 S CB 1.067 64.318 63.200 0.086 0.000 0.935 48 S HN 0.918 nan 8.310 nan 0.000 0.564 49 D N 0.551 120.980 120.400 0.048 0.000 2.108 49 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 49 D C 1.745 178.064 176.300 0.031 0.000 0.995 49 D CA 2.262 56.279 54.000 0.029 0.000 0.834 49 D CB -0.735 40.086 40.800 0.036 0.000 0.967 49 D HN 0.812 nan 8.370 nan 0.000 0.446 50 Y N 1.010 121.294 120.300 -0.027 0.000 2.062 50 Y HA -0.281 4.269 4.550 -0.000 0.000 0.276 50 Y C 2.191 178.070 175.900 -0.035 0.000 1.189 50 Y CA 2.960 61.043 58.100 -0.029 0.000 1.130 50 Y CB -0.863 37.585 38.460 -0.019 0.000 0.959 50 Y HN 0.026 nan 8.280 nan 0.000 0.499 51 G N 0.408 109.194 108.800 -0.024 0.000 2.672 51 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.218 51 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.218 51 G C 1.802 176.573 174.900 -0.216 0.000 1.238 51 G CA 2.698 47.722 45.100 -0.126 0.000 0.791 51 G HN 0.837 nan 8.290 nan 0.000 0.606 52 V N -0.239 119.598 119.914 -0.129 0.000 2.380 52 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 52 V C 2.494 178.481 176.094 -0.178 0.000 1.063 52 V CA 2.972 65.198 62.300 -0.124 0.000 1.055 52 V CB -0.713 31.061 31.823 -0.082 0.000 0.657 52 V HN 0.557 nan 8.190 nan 0.000 0.455 53 Q N -0.421 119.248 119.800 -0.219 0.000 2.167 53 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 53 Q C 2.181 177.992 176.000 -0.315 0.000 0.970 53 Q CA 2.012 57.670 55.803 -0.242 0.000 0.855 53 Q CB -0.097 28.517 28.738 -0.208 0.000 0.911 53 Q HN 0.843 nan 8.270 nan 0.000 0.438 54 L N -0.082 120.876 121.223 -0.442 0.000 2.013 54 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 54 L C 2.451 179.159 176.870 -0.270 0.000 1.081 54 L CA 1.154 55.742 54.840 -0.421 0.000 0.751 54 L CB -0.319 41.394 42.059 -0.577 0.000 0.901 54 L HN 0.142 nan 8.230 nan 0.000 0.440 55 R N 0.350 120.714 120.500 -0.228 0.000 2.178 55 R HA -0.298 4.042 4.340 -0.000 0.000 0.257 55 R C 2.044 178.263 176.300 -0.135 0.000 1.163 55 R CA 2.090 58.100 56.100 -0.151 0.000 0.981 55 R CB -0.489 29.742 30.300 -0.115 0.000 0.878 55 R HN 0.534 nan 8.270 nan 0.000 0.454 56 E N 0.340 120.454 120.200 -0.144 0.000 2.031 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 56 E C 1.652 178.181 176.600 -0.119 0.000 0.994 56 E CA 2.251 58.583 56.400 -0.114 0.000 0.800 56 E CB -0.145 29.483 29.700 -0.118 0.000 0.752 56 E HN 0.435 nan 8.360 nan 0.000 0.447 57 K N -0.027 120.268 120.400 -0.176 0.000 2.155 57 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 57 K C 2.214 178.641 176.600 -0.288 0.000 1.052 57 K CA 1.492 57.651 56.287 -0.214 0.000 0.948 57 K CB -0.366 31.949 32.500 -0.308 0.000 0.728 57 K HN 0.057 nan 8.250 nan 0.000 0.448 58 Q N 1.387 121.043 119.800 -0.239 0.000 2.084 58 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 58 Q C 2.023 177.924 176.000 -0.165 0.000 0.978 58 Q CA 1.947 57.620 55.803 -0.216 0.000 0.844 58 Q CB -0.147 28.496 28.738 -0.157 0.000 0.898 58 Q HN 0.450 nan 8.270 nan 0.000 0.426 59 K N -0.398 119.933 120.400 -0.115 0.000 2.000 59 K HA -0.216 4.104 4.320 -0.000 0.000 0.218 59 K C 1.804 178.386 176.600 -0.028 0.000 1.053 59 K CA 2.258 58.506 56.287 -0.064 0.000 0.946 59 K CB -0.525 31.953 32.500 -0.037 0.000 0.723 59 K HN 0.212 nan 8.250 nan 0.000 0.446 60 V N 1.465 121.383 119.914 0.006 0.000 2.380 60 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 60 V C 2.614 178.831 176.094 0.204 0.000 1.063 60 V CA 2.143 64.538 62.300 0.159 0.000 1.055 60 V CB -0.690 31.265 31.823 0.221 0.000 0.657 60 V HN 0.369 nan 8.190 nan 0.000 0.455 61 R N -0.333 120.121 120.500 -0.077 0.000 2.066 61 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 61 R C 2.592 178.906 176.300 0.023 0.000 1.131 61 R CA 1.145 57.195 56.100 -0.082 0.000 0.955 61 R CB -0.296 29.788 30.300 -0.360 0.000 0.851 61 R HN 0.347 nan 8.270 nan 0.000 0.432 62 R N 0.710 121.178 120.500 -0.053 0.000 2.152 62 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 62 R C 2.073 178.342 176.300 -0.052 0.000 1.117 62 R CA 0.935 56.982 56.100 -0.088 0.000 0.981 62 R CB -0.782 29.435 30.300 -0.138 0.000 0.870 62 R HN 0.362 nan 8.270 nan 0.000 0.451 63 I N -0.768 119.796 120.570 -0.010 0.000 2.500 63 I HA -0.198 3.972 4.170 -0.000 0.000 0.252 63 I C 0.991 176.986 176.117 -0.203 0.000 1.142 63 I CA 1.177 62.411 61.300 -0.109 0.000 1.451 63 I CB 0.152 38.065 38.000 -0.145 0.000 1.093 63 I HN 0.020 nan 8.210 nan 0.000 0.430 64 Y N 0.876 121.163 120.300 -0.022 0.000 2.510 64 Y HA 0.297 4.847 4.550 -0.000 0.000 0.273 64 Y C 1.622 177.534 175.900 0.019 0.000 1.119 64 Y CA 0.643 58.738 58.100 -0.008 0.000 1.286 64 Y CB 0.327 38.806 38.460 0.031 0.000 1.061 64 Y HN 0.281 nan 8.280 nan 0.000 0.542 65 G N 0.585 109.483 108.800 0.164 0.000 2.165 65 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 65 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 65 G C -0.596 174.409 174.900 0.175 0.000 1.035 65 G CA 0.012 45.189 45.100 0.128 0.000 0.744 65 G HN 0.094 nan 8.290 nan 0.000 0.501 66 V N 1.057 121.103 119.914 0.221 0.000 2.472 66 V HA 0.655 4.775 4.120 -0.000 0.000 0.290 66 V C 1.100 177.316 176.094 0.204 0.000 1.037 66 V CA -0.818 61.645 62.300 0.272 0.000 0.908 66 V CB 1.840 33.936 31.823 0.455 0.000 0.985 66 V HN 0.340 nan 8.190 nan 0.000 0.454 67 L N 1.968 123.302 121.223 0.185 0.000 2.448 67 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 67 L C 1.615 178.581 176.870 0.160 0.000 1.104 67 L CA -0.550 54.370 54.840 0.133 0.000 0.800 67 L CB 0.850 42.973 42.059 0.106 0.000 1.241 67 L HN 0.647 nan 8.230 nan 0.000 0.472 68 E N 0.494 120.758 120.200 0.106 0.000 2.007 68 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 68 E C 1.921 178.594 176.600 0.121 0.000 0.999 68 E CA 1.327 57.796 56.400 0.115 0.000 0.811 68 E CB -0.056 29.679 29.700 0.059 0.000 0.762 68 E HN 0.412 nan 8.360 nan 0.000 0.450 69 R N 1.196 121.732 120.500 0.060 0.000 2.112 69 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 69 R C 2.341 178.651 176.300 0.018 0.000 1.137 69 R CA 2.299 58.411 56.100 0.020 0.000 0.944 69 R CB -0.505 29.796 30.300 0.002 0.000 0.857 69 R HN 0.188 nan 8.270 nan 0.000 0.435 70 Q N -1.404 118.419 119.800 0.038 0.000 2.124 70 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 70 Q C 1.906 177.913 176.000 0.012 0.000 0.977 70 Q CA 1.751 57.532 55.803 -0.036 0.000 0.850 70 Q CB -0.185 28.554 28.738 0.003 0.000 0.901 70 Q HN 0.417 nan 8.270 nan 0.000 0.429 71 F N 1.008 121.011 119.950 0.088 0.000 2.075 71 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 71 F C 2.271 178.194 175.800 0.205 0.000 1.113 71 F CA 1.375 59.515 58.000 0.233 0.000 1.218 71 F CB -0.043 39.089 39.000 0.221 0.000 0.984 71 F HN 0.015 nan 8.300 nan 0.000 0.472 72 R N 0.915 121.580 120.500 0.275 0.000 2.143 72 R HA -0.285 4.055 4.340 -0.000 0.000 0.239 72 R C 1.868 178.190 176.300 0.037 0.000 1.126 72 R CA 2.133 58.246 56.100 0.022 0.000 0.927 72 R CB -2.000 28.219 30.300 -0.135 0.000 0.860 72 R HN 0.502 nan 8.270 nan 0.000 0.433 73 N N -0.382 118.295 118.700 -0.039 0.000 2.073 73 N HA -0.251 4.488 4.740 -0.000 0.000 0.199 73 N C 1.890 177.354 175.510 -0.078 0.000 1.023 73 N CA 1.789 54.779 53.050 -0.100 0.000 0.880 73 N CB -0.352 38.005 38.487 -0.218 0.000 1.052 73 N HN 0.201 nan 8.380 nan 0.000 0.449 74 Y N 0.172 120.413 120.300 -0.098 0.000 2.165 74 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 74 Y C 2.303 178.111 175.900 -0.153 0.000 1.155 74 Y CA 1.122 59.107 58.100 -0.191 0.000 1.164 74 Y CB -0.988 37.246 38.460 -0.376 0.000 0.978 74 Y HN 0.213 nan 8.280 nan 0.000 0.513 75 Y N 0.951 121.231 120.300 -0.034 0.000 2.089 75 Y HA -0.247 4.302 4.550 -0.000 0.000 0.282 75 Y C 2.329 178.242 175.900 0.022 0.000 1.139 75 Y CA 1.948 60.065 58.100 0.029 0.000 1.123 75 Y CB -0.525 38.079 38.460 0.239 0.000 0.980 75 Y HN -0.072 nan 8.280 nan 0.000 0.493 76 K N -0.200 120.400 120.400 0.334 0.000 2.074 76 K HA -0.296 4.023 4.320 -0.000 0.000 0.209 76 K C 2.047 178.645 176.600 -0.004 0.000 1.048 76 K CA 1.948 58.345 56.287 0.184 0.000 0.926 76 K CB -0.274 32.300 32.500 0.122 0.000 0.713 76 K HN 0.358 nan 8.250 nan 0.000 0.444 77 E N 1.124 121.311 120.200 -0.021 0.000 2.031 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 77 E C 1.806 178.351 176.600 -0.091 0.000 0.994 77 E CA 1.704 58.076 56.400 -0.047 0.000 0.800 77 E CB -0.296 29.389 29.700 -0.026 0.000 0.752 77 E HN 0.249 nan 8.360 nan 0.000 0.447 78 A N 0.867 123.606 122.820 -0.134 0.000 1.917 78 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 78 A C 2.467 179.913 177.584 -0.230 0.000 1.182 78 A CA 2.620 54.540 52.037 -0.195 0.000 0.633 78 A CB -1.171 17.674 19.000 -0.257 0.000 0.819 78 A HN 0.447 nan 8.150 nan 0.000 0.448 79 A N -0.744 121.889 122.820 -0.312 0.000 1.929 79 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 79 A C 2.227 179.739 177.584 -0.120 0.000 1.176 79 A CA 1.492 53.376 52.037 -0.256 0.000 0.628 79 A CB -0.479 18.350 19.000 -0.285 0.000 0.816 79 A HN 0.572 nan 8.150 nan 0.000 0.444 80 R N -0.131 120.316 120.500 -0.089 0.000 2.082 80 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 80 R C 0.111 176.377 176.300 -0.055 0.000 1.136 80 R CA 0.888 56.956 56.100 -0.054 0.000 0.935 80 R CB -0.709 29.565 30.300 -0.042 0.000 0.842 80 R HN 0.456 nan 8.270 nan 0.000 0.430 81 L N 2.799 123.983 121.223 -0.065 0.000 2.559 81 L HA -0.028 4.312 4.340 -0.000 0.000 0.282 81 L C 0.673 177.508 176.870 -0.058 0.000 1.232 81 L CA 0.237 55.042 54.840 -0.058 0.000 0.885 81 L CB 0.105 42.126 42.059 -0.064 0.000 1.131 81 L HN 0.247 nan 8.230 nan 0.000 0.498 82 K N 2.214 122.587 120.400 -0.045 0.000 2.336 82 K HA 0.400 4.720 4.320 -0.000 0.000 0.262 82 K C 0.302 176.874 176.600 -0.046 0.000 0.992 82 K CA 0.651 56.913 56.287 -0.040 0.000 0.927 82 K CB 0.447 32.929 32.500 -0.030 0.000 0.956 82 K HN 0.816 nan 8.250 nan 0.000 0.495 83 G N 1.315 110.089 108.800 -0.042 0.000 2.587 83 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 83 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 83 G C -1.031 173.838 174.900 -0.052 0.000 1.236 83 G CA -0.446 44.627 45.100 -0.045 0.000 0.820 83 G HN 0.885 nan 8.290 nan 0.000 0.645 84 N N 0.555 119.227 118.700 -0.047 0.000 2.418 84 N HA 0.272 5.012 4.740 -0.000 0.000 0.277 84 N C 1.895 177.365 175.510 -0.067 0.000 1.317 84 N CA 1.195 54.218 53.050 -0.045 0.000 0.922 84 N CB 0.427 38.894 38.487 -0.034 0.000 1.194 84 N HN 0.645 nan 8.380 nan 0.000 0.485 85 T N 2.717 117.220 114.554 -0.085 0.000 2.594 85 T HA -0.275 4.075 4.350 -0.000 0.000 0.266 85 T C 1.832 176.453 174.700 -0.131 0.000 1.070 85 T CA 1.843 63.853 62.100 -0.150 0.000 1.166 85 T CB -1.092 67.657 68.868 -0.198 0.000 0.862 85 T HN 0.766 nan 8.240 nan 0.000 0.436 86 G N 2.117 110.878 108.800 -0.064 0.000 2.681 86 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 86 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 86 G C 1.408 176.274 174.900 -0.056 0.000 1.210 86 G CA 1.644 46.726 45.100 -0.029 0.000 0.783 86 G HN 0.785 nan 8.290 nan 0.000 0.609 87 E N 1.219 121.384 120.200 -0.059 0.000 2.031 87 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 87 E C 2.201 178.738 176.600 -0.106 0.000 0.994 87 E CA 1.386 57.743 56.400 -0.071 0.000 0.800 87 E CB -0.629 29.035 29.700 -0.059 0.000 0.752 87 E HN 0.531 nan 8.360 nan 0.000 0.447 88 N N 1.612 120.245 118.700 -0.113 0.000 2.443 88 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 88 N C 1.781 177.187 175.510 -0.173 0.000 1.037 88 N CA 0.805 53.775 53.050 -0.133 0.000 0.896 88 N CB -0.458 37.960 38.487 -0.114 0.000 0.959 88 N HN 0.171 nan 8.380 nan 0.000 0.442 89 L N 0.535 121.649 121.223 -0.181 0.000 2.012 89 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 89 L C 1.839 178.529 176.870 -0.300 0.000 1.073 89 L CA 1.497 56.199 54.840 -0.229 0.000 0.748 89 L CB -0.732 41.227 42.059 -0.167 0.000 0.891 89 L HN 0.210 nan 8.230 nan 0.000 0.431 90 L N -0.723 120.366 121.223 -0.223 0.000 2.056 90 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 90 L C 2.709 179.422 176.870 -0.263 0.000 1.078 90 L CA 1.110 55.807 54.840 -0.237 0.000 0.749 90 L CB -0.988 41.001 42.059 -0.117 0.000 0.901 90 L HN 0.388 nan 8.230 nan 0.000 0.433 91 A N 0.147 122.840 122.820 -0.211 0.000 1.892 91 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 91 A C 2.226 179.678 177.584 -0.221 0.000 1.188 91 A CA 1.531 53.452 52.037 -0.193 0.000 0.631 91 A CB -0.678 18.235 19.000 -0.145 0.000 0.822 91 A HN 0.261 nan 8.150 nan 0.000 0.447 92 L N -0.570 120.493 121.223 -0.267 0.000 1.989 92 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 92 L C 2.657 179.195 176.870 -0.554 0.000 1.071 92 L CA 1.768 56.407 54.840 -0.334 0.000 0.749 92 L CB -1.478 40.392 42.059 -0.314 0.000 0.890 92 L HN 0.437 nan 8.230 nan 0.000 0.431 93 L N -0.578 120.212 121.223 -0.722 0.000 1.978 93 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 93 L C 2.534 179.162 176.870 -0.403 0.000 1.075 93 L CA 1.634 55.965 54.840 -0.849 0.000 0.767 93 L CB -0.380 40.958 42.059 -1.203 0.000 0.890 93 L HN 0.256 nan 8.230 nan 0.000 0.434 94 E N -0.068 120.003 120.200 -0.215 0.000 2.265 94 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 94 E C 1.925 178.540 176.600 0.024 0.000 0.996 94 E CA 1.076 57.484 56.400 0.012 0.000 0.832 94 E CB -0.255 29.387 29.700 -0.097 0.000 0.756 94 E HN 0.458 nan 8.360 nan 0.000 0.491 95 G N 0.077 108.825 108.800 -0.087 0.000 2.471 95 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 95 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 95 G C 0.442 175.304 174.900 -0.064 0.000 1.125 95 G CA -0.148 44.883 45.100 -0.114 0.000 0.775 95 G HN 0.125 nan 8.290 nan 0.000 0.548 96 R N 0.119 120.611 120.500 -0.013 0.000 2.537 96 R HA 0.087 4.427 4.340 -0.000 0.000 0.281 96 R C 1.378 177.748 176.300 0.116 0.000 0.988 96 R CA -0.334 55.809 56.100 0.072 0.000 1.077 96 R CB 0.729 31.087 30.300 0.096 0.000 0.932 96 R HN 0.244 nan 8.270 nan 0.000 0.409 97 L N 3.662 124.967 121.223 0.137 0.000 2.042 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 97 L C 1.815 178.780 176.870 0.158 0.000 1.076 97 L CA 1.911 56.838 54.840 0.145 0.000 0.749 97 L CB -0.282 41.862 42.059 0.143 0.000 0.893 97 L HN 0.775 nan 8.230 nan 0.000 0.432 98 D N -0.677 119.815 120.400 0.152 0.000 2.158 98 D HA -0.326 4.314 4.640 -0.000 0.000 0.197 98 D C 1.723 178.140 176.300 0.196 0.000 0.995 98 D CA 2.092 56.185 54.000 0.156 0.000 0.846 98 D CB -0.818 40.063 40.800 0.135 0.000 0.941 98 D HN 0.591 nan 8.370 nan 0.000 0.456 99 N N 0.178 119.005 118.700 0.212 0.000 2.216 99 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 99 N C 1.477 177.177 175.510 0.317 0.000 1.017 99 N CA 0.925 54.132 53.050 0.261 0.000 0.861 99 N CB 0.146 38.806 38.487 0.289 0.000 0.986 99 N HN -0.020 nan 8.380 nan 0.000 0.428 100 V N 0.212 120.302 119.914 0.293 0.000 3.592 100 V HA 0.004 4.124 4.120 -0.000 0.000 0.272 100 V C 1.382 177.659 176.094 0.306 0.000 1.228 100 V CA 0.520 63.024 62.300 0.341 0.000 1.173 100 V CB 0.166 32.181 31.823 0.319 0.000 0.873 100 V HN 0.242 nan 8.190 nan 0.000 0.476 101 V N -1.305 118.784 119.914 0.292 0.000 2.908 101 V HA -0.035 4.085 4.120 -0.000 0.000 0.240 101 V C 1.901 178.146 176.094 0.251 0.000 1.117 101 V CA 0.916 63.417 62.300 0.336 0.000 1.133 101 V CB -0.312 31.689 31.823 0.296 0.000 0.857 101 V HN 0.594 nan 8.190 nan 0.000 0.478 102 Y N 1.605 121.976 120.300 0.118 0.000 2.293 102 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 102 Y C 2.320 178.223 175.900 0.005 0.000 1.137 102 Y CA 1.633 59.767 58.100 0.056 0.000 1.202 102 Y CB -0.003 38.486 38.460 0.049 0.000 0.990 102 Y HN 0.072 nan 8.280 nan 0.000 0.537 103 R N 0.103 120.658 120.500 0.091 0.000 2.339 103 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 103 R C 1.001 177.190 176.300 -0.186 0.000 1.018 103 R CA 0.903 56.989 56.100 -0.022 0.000 1.036 103 R CB -0.247 30.207 30.300 0.258 0.000 0.899 103 R HN 0.480 nan 8.270 nan 0.000 0.473 104 M N -2.248 117.198 119.600 -0.256 0.000 2.300 104 M HA 0.251 4.731 4.480 -0.000 0.000 0.313 104 M C 0.667 176.513 176.300 -0.756 0.000 0.988 104 M CA 0.453 55.453 55.300 -0.501 0.000 1.012 104 M CB 1.402 33.686 32.600 -0.526 0.000 1.586 104 M HN 0.249 nan 8.290 nan 0.000 0.562 105 G N 1.011 109.499 108.800 -0.520 0.000 2.179 105 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 105 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 105 G C 0.160 174.889 174.900 -0.284 0.000 1.010 105 G CA 0.078 44.938 45.100 -0.400 0.000 0.736 105 G HN 0.444 nan 8.290 nan 0.000 0.513 106 F N 0.937 120.875 119.950 -0.020 0.000 2.811 106 F HA 0.426 4.953 4.527 -0.000 0.000 0.301 106 F C 1.720 177.542 175.800 0.037 0.000 1.151 106 F CA 0.228 58.235 58.000 0.013 0.000 1.412 106 F CB 0.389 39.405 39.000 0.026 0.000 1.113 106 F HN 0.454 nan 8.300 nan 0.000 0.579 107 G N -1.231 107.667 108.800 0.163 0.000 2.753 107 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 107 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 107 G C 0.226 175.224 174.900 0.163 0.000 1.430 107 G CA -0.161 45.044 45.100 0.174 0.000 1.040 107 G HN 0.114 nan 8.290 nan 0.000 0.530 108 A N 1.291 124.208 122.820 0.161 0.000 1.825 108 A HA 0.296 4.615 4.320 -0.000 0.000 0.214 108 A C 1.630 179.406 177.584 0.321 0.000 1.206 108 A CA 2.119 54.260 52.037 0.173 0.000 0.609 108 A CB -0.810 18.264 19.000 0.124 0.000 0.851 108 A HN 1.060 nan 8.150 nan 0.000 0.445 109 T N -2.362 112.339 114.554 0.245 0.000 2.928 109 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 109 T C 1.123 175.911 174.700 0.147 0.000 1.008 109 T CA -0.383 61.830 62.100 0.187 0.000 1.057 109 T CB 1.100 70.027 68.868 0.099 0.000 1.018 109 T HN 0.372 nan 8.240 nan 0.000 0.493 110 R N 2.229 122.657 120.500 -0.120 0.000 2.113 110 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 110 R C 2.485 178.799 176.300 0.022 0.000 1.142 110 R CA 2.105 58.122 56.100 -0.138 0.000 0.953 110 R CB -0.741 29.363 30.300 -0.325 0.000 0.860 110 R HN 0.803 nan 8.270 nan 0.000 0.438 111 A N 0.747 123.580 122.820 0.022 0.000 1.873 111 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 111 A C 2.032 179.659 177.584 0.071 0.000 1.193 111 A CA 1.935 54.005 52.037 0.055 0.000 0.629 111 A CB -0.807 18.231 19.000 0.065 0.000 0.826 111 A HN 0.610 nan 8.150 nan 0.000 0.447 112 E N -0.092 120.162 120.200 0.090 0.000 2.070 112 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 112 E C 2.130 178.796 176.600 0.110 0.000 1.004 112 E CA 1.469 57.931 56.400 0.102 0.000 0.805 112 E CB -0.375 29.397 29.700 0.121 0.000 0.744 112 E HN 0.525 nan 8.360 nan 0.000 0.451 113 A N 1.566 124.474 122.820 0.146 0.000 1.884 113 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 113 A C 2.259 179.905 177.584 0.103 0.000 1.197 113 A CA 2.036 54.170 52.037 0.162 0.000 0.637 113 A CB -0.759 18.372 19.000 0.219 0.000 0.827 113 A HN 0.268 nan 8.150 nan 0.000 0.450 114 R N -1.339 119.209 120.500 0.079 0.000 2.080 114 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 114 R C 2.539 178.818 176.300 -0.035 0.000 1.137 114 R CA 1.881 58.002 56.100 0.035 0.000 0.943 114 R CB -0.490 29.833 30.300 0.038 0.000 0.846 114 R HN 0.733 nan 8.270 nan 0.000 0.431 115 Q N 1.054 120.831 119.800 -0.039 0.000 2.224 115 Q HA -0.217 4.123 4.340 -0.000 0.000 0.213 115 Q C 1.907 177.784 176.000 -0.205 0.000 0.998 115 Q CA 1.822 57.544 55.803 -0.135 0.000 0.895 115 Q CB -0.361 28.387 28.738 0.017 0.000 0.926 115 Q HN 0.385 nan 8.270 nan 0.000 0.417 116 L N -1.104 120.101 121.223 -0.031 0.000 1.973 116 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 116 L C 2.348 179.202 176.870 -0.027 0.000 1.073 116 L CA 1.376 56.225 54.840 0.015 0.000 0.746 116 L CB -0.829 41.262 42.059 0.054 0.000 0.891 116 L HN 0.176 nan 8.230 nan 0.000 0.433 117 V N -0.762 119.139 119.914 -0.022 0.000 2.282 117 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 117 V C 2.724 178.790 176.094 -0.047 0.000 1.057 117 V CA 2.132 64.421 62.300 -0.019 0.000 1.032 117 V CB -1.043 30.786 31.823 0.010 0.000 0.645 117 V HN 0.539 nan 8.190 nan 0.000 0.447 118 S N 0.154 115.780 115.700 -0.122 0.000 2.365 118 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 118 S C 1.467 176.005 174.600 -0.105 0.000 1.039 118 S CA 1.979 60.078 58.200 -0.168 0.000 1.033 118 S CB -0.608 62.397 63.200 -0.326 0.000 0.887 118 S HN 0.850 nan 8.310 nan 0.000 0.447 119 H N 1.428 120.511 119.070 0.022 0.000 2.704 119 H HA 0.324 4.880 4.556 -0.000 0.000 0.315 119 H C -0.040 175.291 175.328 0.005 0.000 1.117 119 H CA -0.354 55.702 56.048 0.014 0.000 1.129 119 H CB -0.167 29.604 29.762 0.016 0.000 1.439 119 H HN 0.363 nan 8.280 nan 0.000 0.528 120 K N 0.216 120.663 120.400 0.079 0.000 3.356 120 K HA -0.241 4.079 4.320 -0.000 0.000 0.270 120 K C 0.412 177.028 176.600 0.027 0.000 0.901 120 K CA 0.422 56.730 56.287 0.036 0.000 0.688 120 K CB -1.303 31.217 32.500 0.033 0.000 1.460 120 K HN 0.547 nan 8.250 nan 0.000 0.458 121 A N 1.015 123.849 122.820 0.024 0.000 2.535 121 A HA 0.312 4.632 4.320 -0.000 0.000 0.273 121 A C 0.315 177.873 177.584 -0.044 0.000 1.267 121 A CA -0.320 51.721 52.037 0.007 0.000 0.940 121 A CB 0.129 19.154 19.000 0.043 0.000 1.101 121 A HN 0.450 nan 8.150 nan 0.000 0.521 122 I N -3.341 117.194 120.570 -0.058 0.000 2.787 122 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 122 I C -1.057 174.999 176.117 -0.102 0.000 1.365 122 I CA -0.812 60.426 61.300 -0.103 0.000 1.029 122 I CB 1.114 39.053 38.000 -0.102 0.000 1.313 122 I HN 0.027 nan 8.210 nan 0.000 0.431 123 M N 3.680 123.208 119.600 -0.120 0.000 2.821 123 M HA 0.778 5.258 4.480 -0.000 0.000 0.304 123 M C 0.455 176.669 176.300 -0.143 0.000 1.233 123 M CA -0.837 54.390 55.300 -0.121 0.000 0.851 123 M CB 2.348 34.893 32.600 -0.092 0.000 1.723 123 M HN 0.602 nan 8.290 nan 0.000 0.493 124 V N -1.721 118.093 119.914 -0.166 0.000 6.957 124 V HA 0.387 4.507 4.120 -0.000 0.000 0.264 124 V C 0.415 176.462 176.094 -0.079 0.000 1.687 124 V CA -0.598 61.610 62.300 -0.154 0.000 0.585 124 V CB -0.300 31.355 31.823 -0.280 0.000 1.615 124 V HN 0.818 nan 8.190 nan 0.000 0.353 125 N N 1.531 120.198 118.700 -0.054 0.000 3.117 125 N HA 0.311 5.051 4.740 -0.000 0.000 0.323 125 N C 0.936 176.435 175.510 -0.019 0.000 1.245 125 N CA 1.211 54.253 53.050 -0.013 0.000 1.191 125 N CB -0.149 38.346 38.487 0.014 0.000 1.451 125 N HN 1.156 nan 8.380 nan 0.000 0.555 126 G N 0.097 108.878 108.800 -0.032 0.000 2.850 126 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.207 126 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.207 126 G C 0.245 175.122 174.900 -0.039 0.000 1.302 126 G CA -0.538 44.545 45.100 -0.028 0.000 0.832 126 G HN 0.440 nan 8.290 nan 0.000 0.543 127 R N 0.562 121.036 120.500 -0.043 0.000 2.539 127 R HA 0.566 4.906 4.340 -0.000 0.000 0.275 127 R C 0.483 176.738 176.300 -0.075 0.000 1.077 127 R CA 0.294 56.366 56.100 -0.046 0.000 1.097 127 R CB 1.664 31.946 30.300 -0.029 0.000 1.018 127 R HN 0.623 nan 8.270 nan 0.000 0.483 128 V N 3.786 123.664 119.914 -0.060 0.000 2.555 128 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 128 V C -0.559 175.486 176.094 -0.081 0.000 1.044 128 V CA -0.236 62.023 62.300 -0.069 0.000 1.026 128 V CB 1.163 32.962 31.823 -0.040 0.000 0.981 128 V HN 0.420 nan 8.190 nan 0.000 0.480 129 V N 8.145 127.989 119.914 -0.117 0.000 2.357 129 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 129 V C 0.715 176.780 176.094 -0.048 0.000 1.018 129 V CA -0.405 61.824 62.300 -0.118 0.000 0.841 129 V CB 1.136 32.783 31.823 -0.293 0.000 0.991 129 V HN 1.030 nan 8.190 nan 0.000 0.437 130 N N 4.217 122.914 118.700 -0.005 0.000 2.236 130 N HA 0.036 4.776 4.740 -0.000 0.000 0.195 130 N C 0.657 176.186 175.510 0.031 0.000 1.048 130 N CA 0.609 53.667 53.050 0.013 0.000 0.927 130 N CB -0.205 38.295 38.487 0.023 0.000 1.112 130 N HN 0.615 nan 8.380 nan 0.000 0.482 131 I N 1.349 121.950 120.570 0.052 0.000 3.258 131 I HA -0.208 3.962 4.170 -0.000 0.000 0.283 131 I C 1.141 177.309 176.117 0.085 0.000 1.046 131 I CA 0.053 61.396 61.300 0.071 0.000 2.198 131 I CB -1.226 36.831 38.000 0.094 0.000 1.007 131 I HN 0.203 nan 8.210 nan 0.000 0.391 132 A N 3.743 126.603 122.820 0.068 0.000 2.258 132 A HA 0.108 4.428 4.320 -0.000 0.000 0.206 132 A C 1.876 179.527 177.584 0.111 0.000 1.222 132 A CA 1.154 53.236 52.037 0.076 0.000 0.822 132 A CB -0.269 18.766 19.000 0.058 0.000 0.804 132 A HN 0.866 nan 8.150 nan 0.000 0.483 133 S N -2.312 113.463 115.700 0.126 0.000 2.817 133 S HA 0.128 4.598 4.470 -0.000 0.000 0.262 133 S C 0.114 174.802 174.600 0.148 0.000 1.051 133 S CA -0.586 57.697 58.200 0.140 0.000 1.185 133 S CB -0.334 62.935 63.200 0.116 0.000 1.152 133 S HN 0.520 nan 8.310 nan 0.000 0.653 134 Y N 3.717 124.030 120.300 0.022 0.000 2.861 134 Y HA -0.049 4.501 4.550 -0.000 0.000 0.375 134 Y C 0.408 176.300 175.900 -0.012 0.000 1.293 134 Y CA 0.526 58.627 58.100 0.001 0.000 1.651 134 Y CB 0.158 38.615 38.460 -0.005 0.000 1.156 134 Y HN 0.273 nan 8.280 nan 0.000 0.533 135 Q N 4.668 124.338 119.800 -0.216 0.000 2.271 135 Q HA 0.240 4.580 4.340 -0.000 0.000 0.273 135 Q C -1.125 174.763 176.000 -0.185 0.000 1.051 135 Q CA 0.011 55.716 55.803 -0.162 0.000 0.901 135 Q CB 0.573 29.204 28.738 -0.177 0.000 1.174 135 Q HN 0.580 nan 8.270 nan 0.000 0.385 136 V N 4.667 124.524 119.914 -0.095 0.000 2.385 136 V HA 0.247 4.367 4.120 -0.000 0.000 0.269 136 V C -0.140 175.714 176.094 -0.401 0.000 1.043 136 V CA -0.277 61.955 62.300 -0.114 0.000 0.906 136 V CB 1.209 32.900 31.823 -0.220 0.000 0.995 136 V HN 0.866 nan 8.190 nan 0.000 0.467 137 S N 8.416 124.022 115.700 -0.157 0.000 2.603 137 S HA 0.383 4.852 4.470 -0.000 0.000 0.268 137 S C -2.271 172.328 174.600 -0.002 0.000 1.317 137 S CA -0.862 57.279 58.200 -0.100 0.000 1.012 137 S CB 0.783 63.988 63.200 0.009 0.000 0.926 137 S HN 0.640 nan 8.310 nan 0.000 0.539 138 P HA 0.157 nan 4.420 nan 0.000 0.270 138 P C -0.187 177.270 177.300 0.261 0.000 1.223 138 P CA 0.080 63.430 63.100 0.416 0.000 0.785 138 P CB 0.111 31.968 31.700 0.262 0.000 0.923 139 N N -2.196 116.655 118.700 0.251 0.000 2.857 139 N HA -0.170 4.570 4.740 -0.000 0.000 0.242 139 N C -0.264 175.340 175.510 0.157 0.000 0.983 139 N CA 1.537 54.685 53.050 0.164 0.000 0.934 139 N CB -1.887 36.667 38.487 0.111 0.000 1.115 139 N HN 0.503 nan 8.380 nan 0.000 0.593 140 D N -0.492 120.026 120.400 0.197 0.000 2.358 140 D HA 0.398 5.038 4.640 -0.000 0.000 0.244 140 D C 0.514 176.907 176.300 0.154 0.000 1.163 140 D CA -0.059 54.029 54.000 0.147 0.000 0.945 140 D CB 0.899 41.772 40.800 0.121 0.000 1.152 140 D HN 0.065 nan 8.370 nan 0.000 0.451 141 V N -0.660 119.313 119.914 0.099 0.000 2.439 141 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 141 V C -0.244 175.882 176.094 0.054 0.000 1.008 141 V CA -1.077 61.279 62.300 0.093 0.000 0.846 141 V CB 1.227 33.090 31.823 0.067 0.000 1.031 141 V HN 0.258 nan 8.190 nan 0.000 0.441 142 V N 5.435 125.401 119.914 0.086 0.000 2.488 142 V HA 0.785 4.905 4.120 -0.000 0.000 0.277 142 V C 0.438 176.511 176.094 -0.035 0.000 1.046 142 V CA 0.882 63.198 62.300 0.027 0.000 0.986 142 V CB 1.357 33.234 31.823 0.091 0.000 0.989 142 V HN 1.263 nan 8.190 nan 0.000 0.475 143 S N 7.631 123.247 115.700 -0.140 0.000 2.568 143 S HA 0.705 5.175 4.470 -0.000 0.000 0.293 143 S C -0.776 173.624 174.600 -0.333 0.000 1.089 143 S CA -1.012 57.049 58.200 -0.233 0.000 0.945 143 S CB 1.714 64.844 63.200 -0.117 0.000 1.077 143 S HN 0.598 nan 8.310 nan 0.000 0.485 144 I N 1.899 122.212 120.570 -0.429 0.000 2.474 144 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 144 I C 1.103 177.119 176.117 -0.169 0.000 1.048 144 I CA -0.509 60.593 61.300 -0.330 0.000 1.383 144 I CB 0.122 37.924 38.000 -0.330 0.000 1.412 144 I HN 0.692 nan 8.210 nan 0.000 0.531 145 R N 4.172 124.602 120.500 -0.117 0.000 2.584 145 R HA -0.159 4.181 4.340 -0.000 0.000 0.315 145 R C 1.380 177.645 176.300 -0.057 0.000 0.863 145 R CA 0.352 56.410 56.100 -0.070 0.000 1.139 145 R CB -0.139 30.135 30.300 -0.043 0.000 0.880 145 R HN 0.646 nan 8.270 nan 0.000 0.413 146 E N 2.644 122.815 120.200 -0.049 0.000 2.284 146 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 146 E C 0.231 176.816 176.600 -0.024 0.000 1.008 146 E CA 1.530 57.909 56.400 -0.034 0.000 0.829 146 E CB 0.341 30.025 29.700 -0.027 0.000 0.744 146 E HN 0.296 nan 8.360 nan 0.000 0.491 147 K N 0.672 121.058 120.400 -0.024 0.000 2.916 147 K HA 0.176 4.496 4.320 -0.000 0.000 0.183 147 K C 0.211 176.803 176.600 -0.014 0.000 1.138 147 K CA 0.706 56.983 56.287 -0.016 0.000 1.346 147 K CB -0.724 31.768 32.500 -0.013 0.000 1.866 147 K HN 0.060 nan 8.250 nan 0.000 0.503 148 A N 1.774 124.588 122.820 -0.010 0.000 2.522 148 A HA -0.081 4.239 4.320 -0.000 0.000 0.285 148 A C -0.085 177.494 177.584 -0.009 0.000 1.222 148 A CA 0.837 52.871 52.037 -0.004 0.000 0.931 148 A CB -1.186 17.816 19.000 0.003 0.000 1.003 148 A HN 0.283 nan 8.150 nan 0.000 0.560 149 K N 2.353 122.749 120.400 -0.007 0.000 2.427 149 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 149 K C -0.620 175.983 176.600 0.006 0.000 0.931 149 K CA -0.812 55.470 56.287 -0.009 0.000 0.793 149 K CB 1.119 33.610 32.500 -0.015 0.000 1.211 149 K HN 0.719 nan 8.250 nan 0.000 0.426 150 K N 1.750 122.161 120.400 0.017 0.000 5.502 150 K HA -0.271 4.049 4.320 -0.000 0.000 0.379 150 K C -1.122 175.493 176.600 0.025 0.000 0.908 150 K CA 0.958 57.263 56.287 0.029 0.000 1.130 150 K CB -0.823 31.693 32.500 0.026 0.000 1.893 150 K HN 0.446 nan 8.250 nan 0.000 0.379 151 Q N 1.133 120.952 119.800 0.031 0.000 2.423 151 Q HA 0.387 4.727 4.340 -0.000 0.000 0.278 151 Q C 0.917 176.937 176.000 0.034 0.000 1.097 151 Q CA 0.066 55.885 55.803 0.028 0.000 0.809 151 Q CB 2.008 30.762 28.738 0.026 0.000 1.391 151 Q HN 0.518 nan 8.270 nan 0.000 0.428 152 S N 1.219 116.936 115.700 0.028 0.000 2.369 152 S HA -0.375 4.095 4.470 -0.000 0.000 0.299 152 S C 1.785 176.408 174.600 0.039 0.000 1.123 152 S CA 2.514 60.732 58.200 0.030 0.000 1.430 152 S CB -0.168 63.048 63.200 0.026 0.000 1.297 152 S HN 0.695 nan 8.310 nan 0.000 0.463 153 R N 0.267 120.794 120.500 0.045 0.000 2.096 153 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 153 R C 2.441 178.781 176.300 0.068 0.000 1.139 153 R CA 2.181 58.315 56.100 0.057 0.000 0.952 153 R CB -1.136 29.202 30.300 0.064 0.000 0.854 153 R HN 0.525 nan 8.270 nan 0.000 0.436 154 V N 0.901 120.858 119.914 0.071 0.000 2.535 154 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 154 V C 2.450 178.597 176.094 0.087 0.000 1.045 154 V CA 1.384 63.740 62.300 0.094 0.000 1.058 154 V CB -0.306 31.574 31.823 0.096 0.000 0.689 154 V HN 0.201 nan 8.190 nan 0.000 0.461 155 K N 0.787 121.225 120.400 0.064 0.000 2.032 155 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 155 K C 2.155 178.780 176.600 0.041 0.000 1.048 155 K CA 1.895 58.212 56.287 0.051 0.000 0.927 155 K CB -0.774 31.749 32.500 0.037 0.000 0.712 155 K HN 0.570 nan 8.250 nan 0.000 0.441 156 A N 0.733 123.577 122.820 0.039 0.000 1.972 156 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 156 A C 2.323 179.925 177.584 0.031 0.000 1.169 156 A CA 1.976 54.032 52.037 0.031 0.000 0.635 156 A CB -0.506 18.515 19.000 0.034 0.000 0.810 156 A HN 0.399 nan 8.150 nan 0.000 0.446 157 A N -0.304 122.543 122.820 0.045 0.000 1.902 157 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 157 A C 2.084 179.664 177.584 -0.006 0.000 1.181 157 A CA 1.394 53.454 52.037 0.039 0.000 0.623 157 A CB -0.550 18.496 19.000 0.077 0.000 0.818 157 A HN 0.460 nan 8.150 nan 0.000 0.443 158 L N -0.544 120.681 121.223 0.003 0.000 2.362 158 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 158 L C 2.423 179.266 176.870 -0.044 0.000 1.134 158 L CA 0.940 55.757 54.840 -0.039 0.000 0.807 158 L CB -0.292 41.768 42.059 0.001 0.000 0.927 158 L HN 0.611 nan 8.230 nan 0.000 0.447 159 E N 0.829 121.017 120.200 -0.021 0.000 1.977 159 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 159 E C 2.061 178.640 176.600 -0.036 0.000 0.976 159 E CA 1.474 57.860 56.400 -0.022 0.000 0.868 159 E CB -0.101 29.595 29.700 -0.007 0.000 0.816 159 E HN 0.316 nan 8.360 nan 0.000 0.522 160 L N -0.205 121.002 121.223 -0.026 0.000 2.456 160 L HA -0.133 4.207 4.340 -0.000 0.000 0.225 160 L C 2.251 179.086 176.870 -0.059 0.000 1.142 160 L CA 1.672 56.494 54.840 -0.030 0.000 0.796 160 L CB -2.187 39.867 42.059 -0.009 0.000 0.920 160 L HN 0.186 nan 8.230 nan 0.000 0.446 161 A N 1.222 123.988 122.820 -0.089 0.000 1.873 161 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 161 A C 2.399 179.898 177.584 -0.141 0.000 1.193 161 A CA 2.029 53.973 52.037 -0.156 0.000 0.629 161 A CB -0.690 18.197 19.000 -0.189 0.000 0.826 161 A HN 0.597 nan 8.150 nan 0.000 0.447 162 E N 0.162 120.297 120.200 -0.109 0.000 2.085 162 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 162 E C 1.528 178.084 176.600 -0.074 0.000 0.994 162 E CA 1.584 57.928 56.400 -0.093 0.000 0.801 162 E CB -0.323 29.335 29.700 -0.070 0.000 0.743 162 E HN 0.724 nan 8.360 nan 0.000 0.453 163 Q N 0.677 120.442 119.800 -0.058 0.000 2.292 163 Q HA 0.066 4.406 4.340 -0.000 0.000 0.235 163 Q C -0.026 175.954 176.000 -0.033 0.000 0.910 163 Q CA -0.076 55.703 55.803 -0.040 0.000 0.952 163 Q CB 0.036 28.756 28.738 -0.029 0.000 1.089 163 Q HN 0.031 nan 8.270 nan 0.000 0.431 164 R N -1.196 119.276 120.500 -0.047 0.000 2.869 164 R HA 0.172 4.512 4.340 -0.000 0.000 0.263 164 R C 0.368 176.643 176.300 -0.041 0.000 1.066 164 R CA -0.507 55.577 56.100 -0.026 0.000 0.960 164 R CB 0.979 31.255 30.300 -0.041 0.000 1.221 164 R HN 0.205 nan 8.270 nan 0.000 0.474 165 E N 1.325 121.517 120.200 -0.013 0.000 2.236 165 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 165 E C -0.350 176.194 176.600 -0.094 0.000 1.028 165 E CA 1.256 57.636 56.400 -0.034 0.000 0.827 165 E CB -0.009 29.684 29.700 -0.011 0.000 0.735 165 E HN 0.260 nan 8.360 nan 0.000 0.470 166 K N 0.706 121.022 120.400 -0.139 0.000 6.357 166 K HA -0.124 4.196 4.320 -0.000 0.000 0.664 166 K C -2.469 173.973 176.600 -0.263 0.000 1.803 166 K CA 0.045 56.213 56.287 -0.197 0.000 1.595 166 K CB -0.484 31.923 32.500 -0.155 0.000 1.816 166 K HN -0.004 nan 8.250 nan 0.000 0.323 167 P HA 0.118 nan 4.420 nan 0.000 0.286 167 P C 0.837 177.780 177.300 -0.595 0.000 1.278 167 P CA -0.001 62.690 63.100 -0.682 0.000 0.785 167 P CB 0.397 31.485 31.700 -1.020 0.000 1.269 168 T N -3.496 110.584 114.554 -0.790 0.000 3.177 168 T HA 0.042 4.392 4.350 -0.000 0.000 0.262 168 T C 0.960 175.490 174.700 -0.284 0.000 0.959 168 T CA 0.121 61.999 62.100 -0.371 0.000 0.996 168 T CB -0.602 68.187 68.868 -0.132 0.000 1.185 168 T HN 0.563 nan 8.240 nan 0.000 0.486 169 W N 3.779 124.991 121.300 -0.147 0.000 3.077 169 W HA 0.542 5.202 4.660 -0.000 0.000 0.245 169 W C -0.445 175.907 176.519 -0.278 0.000 1.316 169 W CA -0.705 56.494 57.345 -0.243 0.000 1.537 169 W CB -0.853 28.396 29.460 -0.352 0.000 1.131 169 W HN 0.064 nan 8.180 nan 0.000 0.695 170 L N -1.201 119.856 121.223 -0.276 0.000 2.464 170 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 170 L C -0.801 175.995 176.870 -0.124 0.000 0.965 170 L CA -2.556 52.207 54.840 -0.129 0.000 0.833 170 L CB 1.253 43.289 42.059 -0.038 0.000 1.296 170 L HN -0.058 nan 8.230 nan 0.000 0.405 171 E N 2.141 122.317 120.200 -0.039 0.000 2.001 171 E HA 0.391 4.741 4.350 -0.000 0.000 0.279 171 E C -0.043 176.550 176.600 -0.012 0.000 1.045 171 E CA -0.511 55.868 56.400 -0.035 0.000 0.833 171 E CB 2.119 31.816 29.700 -0.005 0.000 1.077 171 E HN 0.532 nan 8.360 nan 0.000 0.397 172 V N 2.984 122.861 119.914 -0.062 0.000 3.799 172 V HA 0.069 4.189 4.120 -0.000 0.000 0.273 172 V C 0.217 176.311 176.094 -0.001 0.000 0.973 172 V CA 0.902 63.166 62.300 -0.059 0.000 0.979 172 V CB 1.653 33.367 31.823 -0.181 0.000 1.242 172 V HN 0.917 nan 8.190 nan 0.000 0.426 173 D N -2.575 117.837 120.400 0.019 0.000 3.227 173 D HA 0.539 5.179 4.640 -0.000 0.000 0.095 173 D C 0.096 176.427 176.300 0.051 0.000 1.559 173 D CA 0.928 54.953 54.000 0.042 0.000 1.143 173 D CB 0.266 41.110 40.800 0.074 0.000 2.687 173 D HN 1.049 nan 8.370 nan 0.000 0.286 174 A N -1.011 121.866 122.820 0.096 0.000 3.421 174 A HA 0.134 4.454 4.320 -0.000 0.000 0.196 174 A C 1.950 179.573 177.584 0.065 0.000 1.140 174 A CA 1.192 53.285 52.037 0.093 0.000 1.631 174 A CB -1.956 17.074 19.000 0.051 0.000 0.757 174 A HN 0.865 nan 8.150 nan 0.000 0.468 175 G N -0.342 108.484 108.800 0.044 0.000 2.499 175 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.221 175 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.221 175 G C 1.049 175.967 174.900 0.030 0.000 1.109 175 G CA 1.833 46.951 45.100 0.030 0.000 0.749 175 G HN 0.628 nan 8.290 nan 0.000 0.568 176 K N -1.381 119.043 120.400 0.041 0.000 2.517 176 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 176 K C 0.786 177.406 176.600 0.032 0.000 1.166 176 K CA -0.341 55.963 56.287 0.028 0.000 1.030 176 K CB 0.250 32.764 32.500 0.025 0.000 0.974 176 K HN 0.149 nan 8.250 nan 0.000 0.585 177 M N 1.777 121.428 119.600 0.086 0.000 2.169 177 M HA -0.275 4.205 4.480 -0.000 0.000 0.196 177 M C -0.335 176.005 176.300 0.068 0.000 0.355 177 M CA 1.070 56.465 55.300 0.158 0.000 0.396 177 M CB -1.560 31.072 32.600 0.053 0.000 1.125 177 M HN 0.334 nan 8.290 nan 0.000 0.939 178 E N 0.355 120.647 120.200 0.153 0.000 2.227 178 E HA 0.789 5.139 4.350 -0.000 0.000 0.268 178 E C -0.194 176.556 176.600 0.250 0.000 0.907 178 E CA -0.367 56.107 56.400 0.124 0.000 0.786 178 E CB 2.561 32.296 29.700 0.057 0.000 1.191 178 E HN 0.300 nan 8.360 nan 0.000 0.411 179 G N 1.191 110.140 108.800 0.249 0.000 2.731 179 G HA2 0.421 4.381 3.960 -0.000 0.000 0.298 179 G HA3 0.421 4.381 3.960 -0.000 0.000 0.298 179 G C -1.243 173.773 174.900 0.193 0.000 1.424 179 G CA -0.591 44.654 45.100 0.241 0.000 1.029 179 G HN 0.378 nan 8.290 nan 0.000 0.518 180 T N 1.868 116.514 114.554 0.153 0.000 2.874 180 T HA 0.233 4.583 4.350 -0.000 0.000 0.321 180 T C -0.327 174.497 174.700 0.207 0.000 1.075 180 T CA -0.291 61.907 62.100 0.165 0.000 0.966 180 T CB 0.605 69.538 68.868 0.109 0.000 1.001 180 T HN 0.404 nan 8.240 nan 0.000 0.476 181 F N 4.282 124.315 119.950 0.138 0.000 2.506 181 F HA 0.137 4.664 4.527 -0.000 0.000 0.353 181 F C 1.481 177.372 175.800 0.151 0.000 1.194 181 F CA 0.048 58.159 58.000 0.186 0.000 1.048 181 F CB 0.309 39.419 39.000 0.184 0.000 1.160 181 F HN 0.510 nan 8.300 nan 0.000 0.598 182 K N 4.479 124.845 120.400 -0.057 0.000 2.116 182 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 182 K C -0.134 176.443 176.600 -0.038 0.000 1.052 182 K CA 0.891 57.174 56.287 -0.006 0.000 0.952 182 K CB 0.320 32.812 32.500 -0.014 0.000 0.729 182 K HN 0.729 nan 8.250 nan 0.000 0.446 183 R N -0.656 119.699 120.500 -0.242 0.000 2.712 183 R HA 0.298 4.638 4.340 -0.000 0.000 0.272 183 R C -1.630 174.473 176.300 -0.329 0.000 1.032 183 R CA -1.015 55.001 56.100 -0.141 0.000 0.874 183 R CB 0.364 30.636 30.300 -0.047 0.000 1.256 183 R HN -0.207 nan 8.270 nan 0.000 0.468 184 K N 2.392 122.748 120.400 -0.074 0.000 2.412 184 K HA 0.178 4.498 4.320 -0.000 0.000 0.284 184 K C -1.899 174.534 176.600 -0.278 0.000 1.046 184 K CA -1.337 54.894 56.287 -0.094 0.000 0.999 184 K CB 0.332 32.831 32.500 -0.001 0.000 0.941 184 K HN 0.459 nan 8.250 nan 0.000 0.474 185 P HA -0.093 nan 4.420 nan 0.000 0.267 185 P C -0.501 176.621 177.300 -0.297 0.000 1.201 185 P CA 0.344 63.050 63.100 -0.656 0.000 0.775 185 P CB 0.646 31.403 31.700 -1.571 0.000 0.854 186 E N 1.479 121.599 120.200 -0.133 0.000 2.283 186 E HA 0.126 4.476 4.350 -0.000 0.000 0.267 186 E C 1.181 177.747 176.600 -0.057 0.000 1.045 186 E CA -0.646 55.712 56.400 -0.070 0.000 0.884 186 E CB 1.094 30.786 29.700 -0.013 0.000 1.106 186 E HN 0.312 nan 8.360 nan 0.000 0.408 187 R N 1.480 121.954 120.500 -0.044 0.000 2.115 187 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 187 R C 2.109 178.413 176.300 0.006 0.000 1.133 187 R CA 2.705 58.790 56.100 -0.024 0.000 0.935 187 R CB -0.901 29.387 30.300 -0.020 0.000 0.853 187 R HN 0.615 nan 8.270 nan 0.000 0.433 188 S N 0.176 115.883 115.700 0.012 0.000 2.392 188 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 188 S C 0.865 175.498 174.600 0.055 0.000 1.041 188 S CA 1.442 59.659 58.200 0.028 0.000 1.026 188 S CB -0.714 62.499 63.200 0.022 0.000 0.845 188 S HN 0.668 nan 8.310 nan 0.000 0.465 189 D N 1.293 121.744 120.400 0.084 0.000 3.072 189 D HA 0.474 5.114 4.640 -0.000 0.000 0.250 189 D C -0.153 176.282 176.300 0.226 0.000 1.304 189 D CA -0.708 53.385 54.000 0.154 0.000 0.861 189 D CB -0.424 40.502 40.800 0.210 0.000 1.062 189 D HN 0.597 nan 8.370 nan 0.000 0.481 190 L N -4.096 117.212 121.223 0.141 0.000 2.940 190 L HA 0.744 5.084 4.340 -0.000 0.000 0.247 190 L C -0.835 176.087 176.870 0.086 0.000 0.970 190 L CA -0.419 54.508 54.840 0.146 0.000 1.003 190 L CB 0.955 43.117 42.059 0.172 0.000 1.552 190 L HN -0.017 nan 8.230 nan 0.000 0.432 191 S N 0.684 116.431 115.700 0.078 0.000 2.858 191 S HA 0.942 5.412 4.470 -0.000 0.000 0.287 191 S C -0.688 173.947 174.600 0.058 0.000 1.218 191 S CA 0.432 58.669 58.200 0.062 0.000 1.370 191 S CB -0.158 63.074 63.200 0.054 0.000 1.272 191 S HN 3.007 nan 8.310 nan 0.000 0.403 192 A N 0.784 123.639 122.820 0.057 0.000 3.567 192 A HA 0.324 4.643 4.320 -0.000 0.000 0.068 192 A C -1.527 176.089 177.584 0.054 0.000 1.302 192 A CA 0.582 52.657 52.037 0.063 0.000 1.226 192 A CB -1.212 17.831 19.000 0.072 0.000 0.916 192 A HN 0.762 nan 8.150 nan 0.000 0.431 193 D N 1.390 121.822 120.400 0.053 0.000 2.561 193 D HA 0.366 5.006 4.640 -0.000 0.000 0.232 193 D C 0.239 176.562 176.300 0.039 0.000 1.198 193 D CA 0.618 54.643 54.000 0.042 0.000 0.826 193 D CB -0.290 40.532 40.800 0.037 0.000 0.992 193 D HN 0.648 nan 8.370 nan 0.000 0.490 194 I N -2.471 118.127 120.570 0.047 0.000 2.347 194 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 194 I C 0.373 176.522 176.117 0.054 0.000 1.058 194 I CA -0.764 60.566 61.300 0.050 0.000 1.202 194 I CB 0.561 38.602 38.000 0.069 0.000 1.386 194 I HN -0.233 nan 8.210 nan 0.000 0.475 195 N N 4.442 123.170 118.700 0.047 0.000 2.260 195 N HA 0.142 4.882 4.740 -0.000 0.000 0.270 195 N C 0.255 175.805 175.510 0.066 0.000 1.281 195 N CA 0.205 53.298 53.050 0.072 0.000 0.918 195 N CB 0.620 39.128 38.487 0.035 0.000 1.028 195 N HN 0.726 nan 8.380 nan 0.000 0.482 196 E N -2.165 118.085 120.200 0.084 0.000 2.186 196 E HA -0.082 4.268 4.350 -0.000 0.000 0.244 196 E C 0.439 177.089 176.600 0.082 0.000 1.089 196 E CA -0.022 56.422 56.400 0.072 0.000 1.667 196 E CB -0.327 29.418 29.700 0.075 0.000 3.574 196 E HN 0.715 nan 8.360 nan 0.000 1.014 197 H N 1.275 120.349 119.070 0.007 0.000 2.573 197 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 197 H C 1.165 176.494 175.328 0.001 0.000 1.066 197 H CA 0.623 56.678 56.048 0.010 0.000 1.179 197 H CB -0.010 29.757 29.762 0.009 0.000 1.303 197 H HN 0.115 nan 8.280 nan 0.000 0.626 198 L N -0.751 120.317 121.223 -0.258 0.000 2.600 198 L HA 0.147 4.487 4.340 -0.000 0.000 0.213 198 L C 2.209 178.976 176.870 -0.171 0.000 1.045 198 L CA 0.258 54.940 54.840 -0.264 0.000 0.863 198 L CB 0.096 41.994 42.059 -0.267 0.000 1.189 198 L HN 0.396 nan 8.230 nan 0.000 0.484 199 I N -0.460 120.033 120.570 -0.127 0.000 2.400 199 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 199 I C 2.194 178.233 176.117 -0.129 0.000 1.109 199 I CA 0.857 62.055 61.300 -0.171 0.000 1.425 199 I CB 0.328 38.282 38.000 -0.078 0.000 1.094 199 I HN -0.075 nan 8.210 nan 0.000 0.425 200 V N 1.523 121.469 119.914 0.053 0.000 2.261 200 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 200 V C 2.527 178.712 176.094 0.151 0.000 1.047 200 V CA 2.396 64.840 62.300 0.239 0.000 1.015 200 V CB -1.047 30.891 31.823 0.191 0.000 0.642 200 V HN 0.561 nan 8.190 nan 0.000 0.446 201 E N -0.028 120.206 120.200 0.057 0.000 2.147 201 E HA -0.306 4.043 4.350 -0.000 0.000 0.199 201 E C 2.127 178.727 176.600 0.000 0.000 1.005 201 E CA 1.823 58.242 56.400 0.030 0.000 0.810 201 E CB -0.170 29.517 29.700 -0.022 0.000 0.736 201 E HN 0.464 nan 8.360 nan 0.000 0.460 202 L N 0.376 121.547 121.223 -0.087 0.000 1.976 202 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 202 L C 0.679 177.550 176.870 0.002 0.000 1.071 202 L CA 1.656 56.428 54.840 -0.114 0.000 0.746 202 L CB -0.471 41.402 42.059 -0.311 0.000 0.890 202 L HN 0.169 nan 8.230 nan 0.000 0.432 203 Y N 0.044 120.256 120.300 -0.146 0.000 2.568 203 Y HA 0.161 4.711 4.550 -0.000 0.000 0.338 203 Y C 1.104 176.881 175.900 -0.205 0.000 1.245 203 Y CA -0.330 57.565 58.100 -0.341 0.000 1.667 203 Y CB 0.005 37.879 38.460 -0.977 0.000 1.568 203 Y HN 0.198 nan 8.280 nan 0.000 0.471 204 S N -0.198 115.552 115.700 0.083 0.000 2.786 204 S HA -0.004 4.466 4.470 -0.000 0.000 0.269 204 S C 0.331 174.975 174.600 0.074 0.000 1.040 204 S CA -0.590 57.673 58.200 0.105 0.000 1.099 204 S CB 0.280 63.553 63.200 0.121 0.000 0.936 204 S HN 0.429 nan 8.310 nan 0.000 0.450 205 K N 0.000 120.438 120.400 0.063 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.316 56.287 0.049 0.000 0.838 205 K CB 0.000 32.530 32.500 0.050 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543