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 1o5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLKKLLPCG KVIVFRKGEI VKHQDDPIED VLILLEGTLK TEHVSENGKT DATA SEQUENCE LEIDEIKPVQ IIASGFIFSS EPRFPVNVVA GENSKILSIP KEVFLDLLMK DATA SEQUENCE DRELLLFFLK DVSEHFRVVS EKLFFLTTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.366 32.600 -0.390 0.000 1.302 2 D N 4.893 125.213 120.400 -0.134 0.000 2.473 2 D HA 0.381 5.023 4.640 0.003 0.000 0.226 2 D C 0.568 176.804 176.300 -0.107 0.000 1.089 2 D CA -0.196 53.748 54.000 -0.094 0.000 0.883 2 D CB 0.592 41.367 40.800 -0.043 0.000 1.029 2 D HN 0.856 nan 8.370 nan 0.000 0.517 3 L N 2.933 124.078 121.223 -0.129 0.000 2.353 3 L HA -0.085 4.257 4.340 0.003 0.000 0.220 3 L C 2.158 179.019 176.870 -0.016 0.000 1.133 3 L CA 0.728 55.518 54.840 -0.083 0.000 0.798 3 L CB -0.102 41.925 42.059 -0.053 0.000 0.922 3 L HN 0.297 nan 8.230 nan 0.000 0.445 4 K N 0.333 120.727 120.400 -0.010 0.000 2.360 4 K HA -0.155 4.167 4.320 0.003 0.000 0.201 4 K C 1.852 178.455 176.600 0.004 0.000 1.046 4 K CA 0.855 57.145 56.287 0.006 0.000 0.945 4 K CB -0.026 32.479 32.500 0.008 0.000 0.750 4 K HN 0.319 nan 8.250 nan 0.000 0.464 5 K N 0.713 121.108 120.400 -0.007 0.000 2.280 5 K HA -0.069 4.253 4.320 0.003 0.000 0.202 5 K C 1.471 178.074 176.600 0.005 0.000 1.047 5 K CA 0.768 57.051 56.287 -0.006 0.000 0.942 5 K CB -0.007 32.483 32.500 -0.018 0.000 0.739 5 K HN 0.161 nan 8.250 nan 0.000 0.457 6 L N 0.896 122.130 121.223 0.018 0.000 2.599 6 L HA 0.011 4.353 4.340 0.003 0.000 0.230 6 L C 1.706 178.602 176.870 0.043 0.000 1.141 6 L CA -0.050 54.814 54.840 0.041 0.000 0.877 6 L CB -0.316 41.793 42.059 0.084 0.000 1.009 6 L HN 0.153 nan 8.230 nan 0.000 0.447 7 L N 0.768 122.010 121.223 0.030 0.000 2.051 7 L HA -0.199 4.143 4.340 0.003 0.000 0.214 7 L C -0.097 176.789 176.870 0.026 0.000 1.076 7 L CA 1.693 56.550 54.840 0.028 0.000 0.758 7 L CB -1.405 40.666 42.059 0.020 0.000 0.890 7 L HN 0.308 nan 8.230 nan 0.000 0.433 8 P HA -0.088 nan 4.420 nan 0.000 0.225 8 P C 1.259 178.573 177.300 0.024 0.000 1.148 8 P CA 1.048 64.159 63.100 0.018 0.000 0.779 8 P CB -0.180 31.528 31.700 0.013 0.000 0.780 9 C N -1.589 117.733 119.300 0.036 0.000 2.618 9 C HA 0.485 4.947 4.460 0.003 0.000 0.264 9 C C 1.461 176.483 174.990 0.053 0.000 1.334 9 C CA 0.274 59.321 59.018 0.047 0.000 1.731 9 C CB -1.201 26.579 27.740 0.068 0.000 1.852 9 C HN 0.248 nan 8.230 nan 0.000 0.566 10 G N 0.186 109.013 108.800 0.045 0.000 2.682 10 G HA2 0.531 4.493 3.960 0.003 0.000 0.290 10 G HA3 0.531 4.493 3.960 0.003 0.000 0.290 10 G C -1.454 173.464 174.900 0.029 0.000 1.425 10 G CA -0.681 44.444 45.100 0.042 0.000 0.807 10 G HN 0.363 nan 8.290 nan 0.000 0.482 11 K N -0.907 119.508 120.400 0.025 0.000 2.087 11 K HA 0.736 5.058 4.320 0.003 0.000 0.255 11 K C -0.862 175.747 176.600 0.014 0.000 0.988 11 K CA -0.709 55.587 56.287 0.014 0.000 0.915 11 K CB 2.115 34.619 32.500 0.007 0.000 1.043 11 K HN 0.184 nan 8.250 nan 0.000 0.457 12 V N 3.200 123.115 119.914 0.000 0.000 2.427 12 V HA 0.398 4.520 4.120 0.003 0.000 0.286 12 V C -0.262 175.810 176.094 -0.037 0.000 1.034 12 V CA -0.726 61.572 62.300 -0.004 0.000 0.893 12 V CB 0.910 32.730 31.823 -0.005 0.000 0.982 12 V HN 0.657 nan 8.190 nan 0.000 0.452 13 I N 5.152 125.697 120.570 -0.041 0.000 2.545 13 I HA 0.624 4.796 4.170 0.003 0.000 0.292 13 I C -0.418 175.564 176.117 -0.226 0.000 1.040 13 I CA -0.988 60.213 61.300 -0.165 0.000 1.068 13 I CB 2.191 40.097 38.000 -0.157 0.000 1.251 13 I HN 0.491 nan 8.210 nan 0.000 0.424 14 V N 2.355 122.024 119.914 -0.409 0.000 2.667 14 V HA 0.698 4.821 4.120 0.003 0.000 0.308 14 V C -1.189 174.521 176.094 -0.639 0.000 1.048 14 V CA -0.520 61.593 62.300 -0.312 0.000 0.928 14 V CB 1.796 33.529 31.823 -0.151 0.000 1.004 14 V HN 0.526 nan 8.190 nan 0.000 0.444 15 F N 0.811 120.744 119.950 -0.027 0.000 2.578 15 F HA 0.770 5.299 4.527 0.003 0.000 0.311 15 F C 0.553 176.336 175.800 -0.027 0.000 1.094 15 F CA -0.844 57.136 58.000 -0.033 0.000 0.923 15 F CB 2.333 41.304 39.000 -0.048 0.000 1.230 15 F HN 0.596 nan 8.300 nan 0.000 0.450 16 R N 0.170 120.755 120.500 0.142 0.000 2.577 16 R HA 0.333 4.675 4.340 0.003 0.000 0.269 16 R C -0.139 176.206 176.300 0.074 0.000 1.084 16 R CA -1.256 54.890 56.100 0.077 0.000 1.163 16 R CB 0.860 31.185 30.300 0.042 0.000 1.100 16 R HN 0.702 nan 8.270 nan 0.000 0.547 17 K N 0.382 120.807 120.400 0.041 0.000 2.484 17 K HA 0.087 4.409 4.320 0.003 0.000 0.280 17 K C 1.129 177.737 176.600 0.013 0.000 1.013 17 K CA 1.406 57.706 56.287 0.022 0.000 1.029 17 K CB -0.014 32.494 32.500 0.014 0.000 0.902 17 K HN 0.857 nan 8.250 nan 0.000 0.481 18 G N 2.708 111.505 108.800 -0.005 0.000 2.205 18 G HA2 -0.275 3.687 3.960 0.003 0.000 0.261 18 G HA3 -0.275 3.687 3.960 0.003 0.000 0.261 18 G C -0.178 174.709 174.900 -0.021 0.000 0.980 18 G CA 0.299 45.389 45.100 -0.016 0.000 0.632 18 G HN 0.702 nan 8.290 nan 0.000 0.533 19 E N 0.018 120.220 120.200 0.003 0.000 2.383 19 E HA 0.441 4.793 4.350 0.003 0.000 0.264 19 E C 0.437 176.979 176.600 -0.097 0.000 1.050 19 E CA -0.387 56.023 56.400 0.016 0.000 0.896 19 E CB 0.972 30.763 29.700 0.152 0.000 0.982 19 E HN 0.394 nan 8.360 nan 0.000 0.424 20 I N 3.118 123.609 120.570 -0.132 0.000 2.352 20 I HA -0.042 4.130 4.170 0.003 0.000 0.290 20 I C 1.239 177.120 176.117 -0.394 0.000 1.036 20 I CA -0.256 60.863 61.300 -0.302 0.000 1.336 20 I CB 1.076 38.838 38.000 -0.397 0.000 1.407 20 I HN 0.418 nan 8.210 nan 0.000 0.497 21 V N 5.527 125.065 119.914 -0.627 0.000 2.346 21 V HA 0.006 4.128 4.120 0.003 0.000 0.244 21 V C 0.821 176.598 176.094 -0.527 0.000 1.037 21 V CA 1.407 63.211 62.300 -0.827 0.000 1.029 21 V CB -0.533 30.707 31.823 -0.972 0.000 0.663 21 V HN 0.645 nan 8.190 nan 0.000 0.454 22 K N -1.020 119.027 120.400 -0.589 0.000 2.532 22 K HA 0.482 4.804 4.320 0.003 0.000 0.265 22 K C -1.480 174.807 176.600 -0.520 0.000 0.948 22 K CA -0.614 55.329 56.287 -0.573 0.000 0.842 22 K CB 1.924 33.802 32.500 -1.037 0.000 1.392 22 K HN 0.266 nan 8.250 nan 0.000 0.436 23 H N 0.581 119.528 119.070 -0.205 0.000 2.482 23 H HA 0.167 4.725 4.556 0.004 0.000 0.344 23 H C 0.118 175.389 175.328 -0.094 0.000 1.151 23 H CA -0.330 55.639 56.048 -0.132 0.000 1.300 23 H CB 1.049 30.760 29.762 -0.085 0.000 1.494 23 H HN 0.346 nan 8.280 nan 0.000 0.542 24 Q N 1.533 121.350 119.800 0.028 0.000 2.304 24 Q HA -0.135 4.207 4.340 0.003 0.000 0.315 24 Q C -0.257 175.758 176.000 0.025 0.000 1.075 24 Q CA 0.640 56.435 55.803 -0.013 0.000 0.988 24 Q CB 0.169 28.847 28.738 -0.099 0.000 1.146 24 Q HN 0.768 nan 8.270 nan 0.000 0.383 25 D N 1.154 121.568 120.400 0.024 0.000 2.911 25 D HA -0.172 4.470 4.640 0.003 0.000 0.199 25 D C -0.962 175.382 176.300 0.072 0.000 1.041 25 D CA 1.278 55.293 54.000 0.026 0.000 1.013 25 D CB -0.915 39.884 40.800 -0.002 0.000 1.093 25 D HN 0.626 nan 8.370 nan 0.000 0.431 26 D N 1.615 122.104 120.400 0.149 0.000 2.455 26 D HA 0.190 4.832 4.640 0.003 0.000 0.241 26 D C -2.087 174.352 176.300 0.232 0.000 1.138 26 D CA -0.650 53.467 54.000 0.195 0.000 0.877 26 D CB 0.424 41.356 40.800 0.220 0.000 1.187 26 D HN 0.092 nan 8.370 nan 0.000 0.451 27 P HA 0.110 nan 4.420 nan 0.000 0.268 27 P C -0.111 177.216 177.300 0.046 0.000 1.205 27 P CA -0.036 63.092 63.100 0.047 0.000 0.771 27 P CB 0.501 32.219 31.700 0.030 0.000 0.858 28 I N 3.125 123.575 120.570 -0.200 0.000 2.291 28 I HA 0.121 4.293 4.170 0.003 0.000 0.292 28 I C 1.182 177.206 176.117 -0.156 0.000 1.064 28 I CA 0.244 61.333 61.300 -0.352 0.000 1.269 28 I CB 0.402 37.995 38.000 -0.677 0.000 1.418 28 I HN 0.419 nan 8.210 nan 0.000 0.485 29 E N 2.682 122.862 120.200 -0.033 0.000 2.228 29 E HA 0.057 4.409 4.350 0.003 0.000 0.197 29 E C -0.308 176.268 176.600 -0.040 0.000 0.909 29 E CA 0.245 56.628 56.400 -0.029 0.000 0.911 29 E CB 0.571 30.283 29.700 0.020 0.000 0.887 29 E HN 0.551 nan 8.360 nan 0.000 0.481 30 D N 0.236 120.635 120.400 -0.001 0.000 2.228 30 D HA 0.226 4.868 4.640 0.003 0.000 0.247 30 D C -0.748 175.518 176.300 -0.057 0.000 0.995 30 D CA -0.554 53.437 54.000 -0.016 0.000 0.903 30 D CB 2.141 42.958 40.800 0.029 0.000 1.205 30 D HN -0.219 nan 8.370 nan 0.000 0.459 31 V N 2.306 122.136 119.914 -0.139 0.000 2.508 31 V HA 0.163 4.285 4.120 0.003 0.000 0.281 31 V C 0.271 176.302 176.094 -0.104 0.000 1.041 31 V CA -0.263 61.897 62.300 -0.233 0.000 1.016 31 V CB 0.186 31.655 31.823 -0.589 0.000 0.984 31 V HN 0.259 nan 8.190 nan 0.000 0.478 32 L N 6.692 127.901 121.223 -0.023 0.000 2.307 32 L HA 0.629 4.971 4.340 0.003 0.000 0.284 32 L C -0.478 176.410 176.870 0.029 0.000 1.023 32 L CA -0.368 54.492 54.840 0.034 0.000 0.810 32 L CB 1.580 43.691 42.059 0.087 0.000 1.231 32 L HN 0.474 nan 8.230 nan 0.000 0.423 33 I N 4.031 124.624 120.570 0.040 0.000 2.447 33 I HA 0.228 4.400 4.170 0.003 0.000 0.287 33 I C -0.531 175.625 176.117 0.064 0.000 1.023 33 I CA -0.775 60.560 61.300 0.060 0.000 1.083 33 I CB 2.395 40.433 38.000 0.063 0.000 1.245 33 I HN 0.370 nan 8.210 nan 0.000 0.434 34 L N 7.134 128.397 121.223 0.066 0.000 2.369 34 L HA 0.236 4.578 4.340 0.003 0.000 0.279 34 L C 0.306 177.214 176.870 0.062 0.000 1.108 34 L CA 0.617 55.493 54.840 0.060 0.000 0.852 34 L CB 0.473 42.562 42.059 0.049 0.000 1.169 34 L HN 0.635 nan 8.230 nan 0.000 0.452 35 L N 3.924 125.183 121.223 0.059 0.000 2.200 35 L HA 0.228 4.570 4.340 0.003 0.000 0.200 35 L C 0.337 177.234 176.870 0.045 0.000 1.072 35 L CA 0.384 55.254 54.840 0.050 0.000 0.787 35 L CB -0.044 42.043 42.059 0.046 0.000 0.957 35 L HN 0.736 nan 8.230 nan 0.000 0.459 36 E N -1.527 118.702 120.200 0.047 0.000 2.390 36 E HA 0.569 4.921 4.350 0.003 0.000 0.280 36 E C -0.426 176.200 176.600 0.043 0.000 0.992 36 E CA -0.416 56.008 56.400 0.041 0.000 0.790 36 E CB 1.994 31.715 29.700 0.034 0.000 1.248 36 E HN 0.059 nan 8.360 nan 0.000 0.447 37 G N 0.851 109.672 108.800 0.035 0.000 2.445 37 G HA2 0.033 3.995 3.960 0.003 0.000 0.212 37 G HA3 0.033 3.995 3.960 0.003 0.000 0.212 37 G C -0.821 174.093 174.900 0.024 0.000 1.217 37 G CA -0.278 44.841 45.100 0.031 0.000 1.002 37 G HN 0.864 nan 8.290 nan 0.000 0.574 38 T N 0.481 115.044 114.554 0.015 0.000 3.193 38 T HA 0.590 4.942 4.350 0.003 0.000 0.332 38 T C -0.316 174.374 174.700 -0.017 0.000 1.208 38 T CA -0.516 61.587 62.100 0.005 0.000 1.080 38 T CB 1.408 70.280 68.868 0.006 0.000 1.180 38 T HN 0.747 nan 8.240 nan 0.000 0.469 39 L N 2.114 123.321 121.223 -0.028 0.000 2.322 39 L HA 0.696 5.038 4.340 0.003 0.000 0.269 39 L C -0.156 176.684 176.870 -0.049 0.000 1.012 39 L CA -1.139 53.663 54.840 -0.063 0.000 0.815 39 L CB 1.741 43.747 42.059 -0.087 0.000 1.295 39 L HN 0.392 nan 8.230 nan 0.000 0.438 40 K N 0.505 120.863 120.400 -0.069 0.000 2.292 40 K HA 0.470 4.792 4.320 0.003 0.000 0.257 40 K C -0.711 175.849 176.600 -0.066 0.000 0.940 40 K CA -0.554 55.703 56.287 -0.051 0.000 0.811 40 K CB 2.096 34.569 32.500 -0.046 0.000 1.120 40 K HN 0.650 nan 8.250 nan 0.000 0.428 41 T N -0.076 114.456 114.554 -0.038 0.000 2.795 41 T HA 0.448 4.800 4.350 0.003 0.000 0.282 41 T C -0.633 174.058 174.700 -0.016 0.000 0.980 41 T CA -0.926 61.152 62.100 -0.036 0.000 1.012 41 T CB 0.835 69.696 68.868 -0.011 0.000 0.936 41 T HN 0.654 nan 8.240 nan 0.000 0.457 42 E N 2.367 122.553 120.200 -0.024 0.000 2.263 42 E HA 0.240 4.592 4.350 0.003 0.000 0.268 42 E C -1.248 175.363 176.600 0.019 0.000 0.884 42 E CA -1.024 55.379 56.400 0.004 0.000 0.766 42 E CB 1.323 31.014 29.700 -0.016 0.000 1.196 42 E HN 0.745 nan 8.360 nan 0.000 0.416 43 H N 3.360 122.416 119.070 -0.024 0.000 2.646 43 H HA 0.264 4.822 4.556 0.003 0.000 0.325 43 H C -0.936 174.384 175.328 -0.014 0.000 1.075 43 H CA -0.269 55.767 56.048 -0.020 0.000 1.421 43 H CB 1.318 31.072 29.762 -0.012 0.000 1.461 43 H HN 0.360 nan 8.280 nan 0.000 0.525 44 V N 5.645 125.336 119.914 -0.373 0.000 2.394 44 V HA 0.149 4.271 4.120 0.003 0.000 0.282 44 V C 0.559 176.583 176.094 -0.117 0.000 1.031 44 V CA -0.620 61.582 62.300 -0.163 0.000 0.881 44 V CB 1.079 32.810 31.823 -0.153 0.000 0.982 44 V HN 0.860 nan 8.190 nan 0.000 0.451 45 S N 2.623 118.363 115.700 0.067 0.000 2.713 45 S HA 0.385 4.857 4.470 0.003 0.000 0.283 45 S C 0.761 175.389 174.600 0.047 0.000 1.161 45 S CA -0.616 57.655 58.200 0.117 0.000 0.999 45 S CB 1.394 64.665 63.200 0.118 0.000 1.039 45 S HN 0.629 nan 8.310 nan 0.000 0.548 46 E N 1.020 121.252 120.200 0.053 0.000 2.273 46 E HA -0.134 4.218 4.350 0.003 0.000 0.198 46 E C 0.909 177.519 176.600 0.016 0.000 1.002 46 E CA 1.483 57.900 56.400 0.028 0.000 0.828 46 E CB -0.431 29.287 29.700 0.031 0.000 0.747 46 E HN 0.677 nan 8.360 nan 0.000 0.491 47 N N -1.053 117.658 118.700 0.019 0.000 2.203 47 N HA 0.122 4.864 4.740 0.003 0.000 0.207 47 N C 0.878 176.393 175.510 0.008 0.000 1.130 47 N CA 0.547 53.604 53.050 0.012 0.000 0.861 47 N CB 1.440 39.936 38.487 0.014 0.000 1.005 47 N HN 0.261 nan 8.380 nan 0.000 0.507 48 G N 0.755 109.559 108.800 0.006 0.000 2.225 48 G HA2 -0.353 3.609 3.960 0.003 0.000 0.254 48 G HA3 -0.353 3.609 3.960 0.003 0.000 0.254 48 G C 0.391 175.296 174.900 0.008 0.000 0.988 48 G CA 0.546 45.647 45.100 0.002 0.000 0.625 48 G HN 0.640 nan 8.290 nan 0.000 0.527 49 K N 0.988 121.398 120.400 0.017 0.000 2.383 49 K HA 0.639 4.961 4.320 0.003 0.000 0.286 49 K C 0.391 177.012 176.600 0.035 0.000 1.051 49 K CA 0.879 57.179 56.287 0.023 0.000 0.974 49 K CB 0.275 32.790 32.500 0.025 0.000 0.968 49 K HN 0.599 nan 8.250 nan 0.000 0.475 50 T N 2.156 116.726 114.554 0.026 0.000 2.867 50 T HA 0.545 4.897 4.350 0.003 0.000 0.282 50 T C -0.776 173.947 174.700 0.038 0.000 1.000 50 T CA -0.458 61.660 62.100 0.030 0.000 1.042 50 T CB 0.829 69.701 68.868 0.007 0.000 0.973 50 T HN 0.512 nan 8.240 nan 0.000 0.465 51 L N 2.897 124.156 121.223 0.060 0.000 2.376 51 L HA 0.474 4.816 4.340 0.003 0.000 0.275 51 L C -0.127 176.770 176.870 0.045 0.000 0.987 51 L CA -0.621 54.248 54.840 0.048 0.000 0.828 51 L CB 1.637 43.726 42.059 0.049 0.000 1.249 51 L HN 0.666 nan 8.230 nan 0.000 0.409 52 E N 3.744 123.958 120.200 0.024 0.000 2.360 52 E HA 0.107 4.459 4.350 0.003 0.000 0.269 52 E C 0.061 176.676 176.600 0.024 0.000 1.022 52 E CA -0.204 56.207 56.400 0.018 0.000 0.887 52 E CB 0.781 30.485 29.700 0.006 0.000 0.990 52 E HN 0.662 nan 8.360 nan 0.000 0.426 53 I N 2.352 122.939 120.570 0.028 0.000 3.443 53 I HA 0.222 4.394 4.170 0.003 0.000 0.277 53 I C 0.496 176.632 176.117 0.033 0.000 1.169 53 I CA 0.581 61.901 61.300 0.034 0.000 1.419 53 I CB -0.310 37.719 38.000 0.048 0.000 1.331 53 I HN 0.552 nan 8.210 nan 0.000 0.458 54 D N -0.476 119.941 120.400 0.029 0.000 2.665 54 D HA 0.320 4.962 4.640 0.003 0.000 0.287 54 D C -1.030 175.282 176.300 0.020 0.000 1.266 54 D CA -0.354 53.665 54.000 0.032 0.000 0.830 54 D CB 2.089 42.920 40.800 0.051 0.000 1.356 54 D HN -0.089 nan 8.370 nan 0.000 0.437 55 E N 0.141 120.356 120.200 0.024 0.000 2.212 55 E HA 0.611 4.963 4.350 0.003 0.000 0.270 55 E C -0.497 176.121 176.600 0.030 0.000 0.956 55 E CA -0.752 55.659 56.400 0.018 0.000 0.825 55 E CB 2.228 31.938 29.700 0.017 0.000 1.167 55 E HN 0.262 nan 8.360 nan 0.000 0.400 56 I N 2.441 123.024 120.570 0.021 0.000 2.418 56 I HA 0.311 4.483 4.170 0.003 0.000 0.287 56 I C -0.145 175.993 176.117 0.034 0.000 1.008 56 I CA -0.871 60.451 61.300 0.037 0.000 1.104 56 I CB 1.108 39.125 38.000 0.029 0.000 1.264 56 I HN 0.103 nan 8.210 nan 0.000 0.438 57 K N 6.143 126.572 120.400 0.048 0.000 2.166 57 K HA 0.597 4.919 4.320 0.003 0.000 0.245 57 K C -2.584 174.051 176.600 0.060 0.000 0.967 57 K CA -1.841 54.474 56.287 0.047 0.000 0.863 57 K CB 1.656 34.184 32.500 0.045 0.000 1.107 57 K HN 0.178 nan 8.250 nan 0.000 0.436 58 P HA 0.183 nan 4.420 nan 0.000 0.277 58 P C -0.659 176.684 177.300 0.073 0.000 1.240 58 P CA -0.532 62.606 63.100 0.063 0.000 0.798 58 P CB 0.595 32.325 31.700 0.051 0.000 0.979 59 V N 2.982 122.948 119.914 0.087 0.000 2.384 59 V HA 0.411 4.533 4.120 0.003 0.000 0.287 59 V C 0.088 176.266 176.094 0.139 0.000 1.020 59 V CA -0.175 62.180 62.300 0.091 0.000 0.850 59 V CB 0.650 32.513 31.823 0.067 0.000 0.987 59 V HN 0.506 nan 8.190 nan 0.000 0.436 60 Q N 3.254 123.140 119.800 0.144 0.000 2.377 60 Q HA 0.568 4.910 4.340 0.003 0.000 0.279 60 Q C -1.205 174.899 176.000 0.173 0.000 1.049 60 Q CA -0.841 55.079 55.803 0.195 0.000 0.825 60 Q CB 3.229 32.067 28.738 0.167 0.000 1.401 60 Q HN 0.651 nan 8.270 nan 0.000 0.404 61 I N 2.362 123.065 120.570 0.223 0.000 2.588 61 I HA 0.111 4.283 4.170 0.003 0.000 0.283 61 I C -0.001 176.189 176.117 0.121 0.000 1.119 61 I CA 0.067 61.468 61.300 0.167 0.000 1.419 61 I CB 0.365 38.508 38.000 0.238 0.000 1.394 61 I HN 0.381 nan 8.210 nan 0.000 0.562 62 I N 6.436 127.064 120.570 0.096 0.000 2.371 62 I HA 0.240 4.412 4.170 0.003 0.000 0.290 62 I C 0.980 177.173 176.117 0.126 0.000 1.028 62 I CA -0.122 61.239 61.300 0.101 0.000 1.345 62 I CB 0.971 39.035 38.000 0.106 0.000 1.407 62 I HN 0.893 nan 8.210 nan 0.000 0.501 63 A N 4.301 127.181 122.820 0.101 0.000 2.739 63 A HA -0.217 4.105 4.320 0.003 0.000 0.296 63 A C 1.765 179.437 177.584 0.147 0.000 1.488 63 A CA 0.886 53.026 52.037 0.173 0.000 0.746 63 A CB -1.909 17.193 19.000 0.171 0.000 1.047 63 A HN 0.989 nan 8.150 nan 0.000 0.477 64 S N -0.674 115.051 115.700 0.042 0.000 2.370 64 S HA 0.004 4.476 4.470 0.003 0.000 0.226 64 S C 2.033 176.638 174.600 0.008 0.000 1.033 64 S CA 1.796 60.037 58.200 0.068 0.000 1.011 64 S CB -0.935 62.281 63.200 0.025 0.000 0.852 64 S HN 1.996 nan 8.310 nan 0.000 0.457 65 G N -0.520 108.197 108.800 -0.137 0.000 2.625 65 G HA2 0.073 4.035 3.960 0.003 0.000 0.214 65 G HA3 0.073 4.035 3.960 0.003 0.000 0.214 65 G C 0.792 175.458 174.900 -0.389 0.000 1.132 65 G CA 0.388 45.313 45.100 -0.291 0.000 0.782 65 G HN 0.593 nan 8.290 nan 0.000 0.538 66 F N -0.379 119.530 119.950 -0.068 0.000 2.731 66 F HA 0.372 4.901 4.527 0.003 0.000 0.298 66 F C 2.216 177.916 175.800 -0.166 0.000 1.106 66 F CA -0.521 57.413 58.000 -0.110 0.000 1.329 66 F CB 0.152 39.058 39.000 -0.157 0.000 1.100 66 F HN 0.033 nan 8.300 nan 0.000 0.592 67 I N -0.645 119.904 120.570 -0.035 0.000 2.163 67 I HA -0.296 3.876 4.170 0.003 0.000 0.243 67 I C 1.259 177.127 176.117 -0.415 0.000 1.085 67 I CA 1.764 62.877 61.300 -0.310 0.000 1.347 67 I CB -0.320 37.428 38.000 -0.420 0.000 1.044 67 I HN 0.004 nan 8.210 nan 0.000 0.408 68 F N 0.905 120.890 119.950 0.058 0.000 2.639 68 F HA 0.152 4.681 4.527 0.003 0.000 0.300 68 F C 1.492 177.300 175.800 0.014 0.000 1.109 68 F CA -0.563 57.467 58.000 0.049 0.000 1.335 68 F CB -0.496 38.564 39.000 0.099 0.000 1.014 68 F HN -0.064 nan 8.300 nan 0.000 0.537 69 S N -0.599 115.156 115.700 0.092 0.000 2.596 69 S HA 0.235 4.707 4.470 0.003 0.000 0.260 69 S C 0.523 175.153 174.600 0.051 0.000 1.336 69 S CA -0.908 57.328 58.200 0.059 0.000 0.993 69 S CB 0.578 63.804 63.200 0.043 0.000 0.923 69 S HN 0.207 nan 8.310 nan 0.000 0.567 70 S N 0.350 116.074 115.700 0.040 0.000 2.552 70 S HA 0.149 4.621 4.470 0.003 0.000 0.289 70 S C 0.312 174.925 174.600 0.020 0.000 1.304 70 S CA -0.260 57.958 58.200 0.030 0.000 1.063 70 S CB -0.239 62.976 63.200 0.025 0.000 0.848 70 S HN 0.945 nan 8.310 nan 0.000 0.499 71 E N 1.072 121.279 120.200 0.011 0.000 2.246 71 E HA -0.162 4.190 4.350 0.003 0.000 0.173 71 E C -2.281 174.312 176.600 -0.011 0.000 1.532 71 E CA -0.175 56.225 56.400 0.000 0.000 0.672 71 E CB -0.752 28.952 29.700 0.006 0.000 1.078 71 E HN 0.523 nan 8.360 nan 0.000 0.338 72 P HA 0.180 nan 4.420 nan 0.000 0.276 72 P C -0.742 176.475 177.300 -0.138 0.000 1.235 72 P CA 0.331 63.385 63.100 -0.077 0.000 0.772 72 P CB 0.804 32.424 31.700 -0.133 0.000 0.871 73 R N 2.140 122.544 120.500 -0.160 0.000 2.604 73 R HA 0.408 4.750 4.340 0.003 0.000 0.281 73 R C -0.544 175.571 176.300 -0.308 0.000 1.020 73 R CA -0.804 55.186 56.100 -0.184 0.000 0.899 73 R CB 1.290 31.547 30.300 -0.071 0.000 1.205 73 R HN 0.285 nan 8.270 nan 0.000 0.450 74 F N 4.021 123.880 119.950 -0.151 0.000 2.571 74 F HA 0.085 4.613 4.527 0.003 0.000 0.384 74 F C -0.934 174.684 175.800 -0.303 0.000 1.058 74 F CA -1.178 56.680 58.000 -0.235 0.000 1.200 74 F CB 0.488 39.391 39.000 -0.162 0.000 1.077 74 F HN 0.385 nan 8.300 nan 0.000 0.558 75 P HA -0.025 nan 4.420 nan 0.000 0.236 75 P C -0.201 177.002 177.300 -0.161 0.000 1.177 75 P CA 0.899 63.792 63.100 -0.345 0.000 0.773 75 P CB 0.265 31.547 31.700 -0.696 0.000 0.878 76 V N -4.228 115.617 119.914 -0.114 0.000 3.078 76 V HA 0.559 4.681 4.120 0.003 0.000 0.311 76 V C -0.637 175.396 176.094 -0.101 0.000 1.138 76 V CA -1.533 60.712 62.300 -0.092 0.000 1.007 76 V CB 1.312 33.109 31.823 -0.044 0.000 1.045 76 V HN -0.294 nan 8.190 nan 0.000 0.432 77 N N 1.176 119.802 118.700 -0.122 0.000 2.412 77 N HA 0.364 5.106 4.740 0.003 0.000 0.254 77 N C -0.489 174.906 175.510 -0.191 0.000 1.232 77 N CA 0.127 53.075 53.050 -0.170 0.000 0.880 77 N CB 1.059 39.458 38.487 -0.147 0.000 1.076 77 N HN 0.705 nan 8.380 nan 0.000 0.458 78 V N 2.848 122.589 119.914 -0.287 0.000 2.384 78 V HA 0.435 4.557 4.120 0.003 0.000 0.287 78 V C -0.009 175.884 176.094 -0.335 0.000 1.020 78 V CA -0.702 61.424 62.300 -0.291 0.000 0.850 78 V CB 1.563 33.172 31.823 -0.357 0.000 0.987 78 V HN 0.284 nan 8.190 nan 0.000 0.436 79 V N 3.187 122.949 119.914 -0.254 0.000 2.735 79 V HA 0.739 4.861 4.120 0.003 0.000 0.310 79 V C 0.379 176.354 176.094 -0.199 0.000 1.061 79 V CA -0.927 61.232 62.300 -0.236 0.000 0.913 79 V CB 2.076 33.803 31.823 -0.159 0.000 1.005 79 V HN 0.949 nan 8.190 nan 0.000 0.428 80 A N 2.504 125.208 122.820 -0.194 0.000 2.451 80 A HA 0.552 4.874 4.320 0.003 0.000 0.266 80 A C 1.362 178.910 177.584 -0.059 0.000 1.119 80 A CA 0.448 52.416 52.037 -0.114 0.000 0.786 80 A CB 0.356 19.328 19.000 -0.048 0.000 1.061 80 A HN 1.234 nan 8.150 nan 0.000 0.503 81 G N 1.800 110.574 108.800 -0.043 0.000 2.494 81 G HA2 0.269 4.231 3.960 0.003 0.000 0.216 81 G HA3 0.269 4.231 3.960 0.003 0.000 0.216 81 G C 0.467 175.362 174.900 -0.008 0.000 1.140 81 G CA 0.879 45.964 45.100 -0.024 0.000 0.801 81 G HN 0.922 nan 8.290 nan 0.000 0.536 82 E N -0.686 119.515 120.200 0.001 0.000 2.458 82 E HA 0.277 4.629 4.350 0.003 0.000 0.278 82 E C -1.376 175.242 176.600 0.029 0.000 1.004 82 E CA -1.199 55.209 56.400 0.013 0.000 0.823 82 E CB 0.267 29.975 29.700 0.013 0.000 1.396 82 E HN -0.152 nan 8.360 nan 0.000 0.463 83 N N 0.466 119.186 118.700 0.034 0.000 2.294 83 N HA 0.117 4.859 4.740 0.003 0.000 0.263 83 N C -1.107 174.439 175.510 0.059 0.000 1.281 83 N CA 0.517 53.596 53.050 0.048 0.000 0.846 83 N CB 0.531 39.037 38.487 0.032 0.000 1.061 83 N HN 0.410 nan 8.380 nan 0.000 0.478 84 S N 1.458 117.217 115.700 0.098 0.000 2.618 84 S HA 0.595 5.067 4.470 0.003 0.000 0.277 84 S C -0.646 174.040 174.600 0.145 0.000 1.138 84 S CA -0.970 57.295 58.200 0.109 0.000 0.844 84 S CB 2.328 65.588 63.200 0.101 0.000 1.127 84 S HN 0.367 nan 8.310 nan 0.000 0.474 85 K N 0.961 121.432 120.400 0.118 0.000 2.464 85 K HA 0.668 4.990 4.320 0.003 0.000 0.253 85 K C -1.450 175.220 176.600 0.117 0.000 0.933 85 K CA -0.469 55.881 56.287 0.105 0.000 0.801 85 K CB 2.187 34.716 32.500 0.049 0.000 1.271 85 K HN 0.451 nan 8.250 nan 0.000 0.430 86 I N 2.316 122.968 120.570 0.136 0.000 2.730 86 I HA 0.318 4.490 4.170 0.003 0.000 0.298 86 I C -1.325 174.844 176.117 0.086 0.000 1.089 86 I CA -1.293 60.083 61.300 0.126 0.000 1.041 86 I CB 2.067 40.189 38.000 0.203 0.000 1.235 86 I HN 0.369 nan 8.210 nan 0.000 0.423 87 L N 4.401 125.665 121.223 0.068 0.000 2.295 87 L HA 0.552 4.894 4.340 0.003 0.000 0.285 87 L C -0.391 176.510 176.870 0.051 0.000 1.035 87 L CA 0.290 55.162 54.840 0.054 0.000 0.806 87 L CB 1.627 43.716 42.059 0.050 0.000 1.214 87 L HN 0.514 nan 8.230 nan 0.000 0.426 88 S N 6.022 121.750 115.700 0.047 0.000 2.669 88 S HA 0.648 5.120 4.470 0.003 0.000 0.315 88 S C -0.660 173.963 174.600 0.038 0.000 1.106 88 S CA -0.585 57.640 58.200 0.042 0.000 1.107 88 S CB 0.024 63.255 63.200 0.051 0.000 0.990 88 S HN 0.527 nan 8.310 nan 0.000 0.471 89 I N 6.033 126.621 120.570 0.029 0.000 2.377 89 I HA 0.392 4.564 4.170 0.003 0.000 0.293 89 I C -2.248 173.899 176.117 0.050 0.000 0.987 89 I CA -2.764 58.572 61.300 0.059 0.000 1.185 89 I CB 1.917 39.989 38.000 0.121 0.000 1.341 89 I HN 0.384 nan 8.210 nan 0.000 0.455 90 P HA 0.031 nan 4.420 nan 0.000 0.265 90 P C 0.377 177.733 177.300 0.093 0.000 1.193 90 P CA -0.097 63.038 63.100 0.058 0.000 0.765 90 P CB 0.673 32.406 31.700 0.056 0.000 0.823 91 K N 2.289 122.726 120.400 0.061 0.000 2.074 91 K HA -0.219 4.103 4.320 0.003 0.000 0.209 91 K C 1.592 178.318 176.600 0.211 0.000 1.048 91 K CA 1.512 57.862 56.287 0.104 0.000 0.926 91 K CB -0.007 32.496 32.500 0.005 0.000 0.713 91 K HN 0.471 nan 8.250 nan 0.000 0.444 92 E N 0.216 120.499 120.200 0.138 0.000 2.072 92 E HA -0.132 4.220 4.350 0.003 0.000 0.191 92 E C 2.125 178.785 176.600 0.100 0.000 0.985 92 E CA 0.836 57.306 56.400 0.116 0.000 0.801 92 E CB -0.234 29.510 29.700 0.073 0.000 0.750 92 E HN 0.089 nan 8.360 nan 0.000 0.452 93 V N 1.105 121.080 119.914 0.101 0.000 2.358 93 V HA -0.218 3.904 4.120 0.003 0.000 0.246 93 V C 2.159 178.315 176.094 0.104 0.000 1.047 93 V CA 1.550 63.900 62.300 0.083 0.000 1.035 93 V CB -0.596 31.276 31.823 0.081 0.000 0.658 93 V HN 0.117 nan 8.190 nan 0.000 0.452 94 F N 0.233 120.198 119.950 0.025 0.000 2.134 94 F HA -0.165 4.364 4.527 0.003 0.000 0.299 94 F C 2.070 177.864 175.800 -0.010 0.000 1.097 94 F CA 1.498 59.504 58.000 0.009 0.000 1.264 94 F CB -0.237 38.776 39.000 0.021 0.000 1.001 94 F HN 0.016 nan 8.300 nan 0.000 0.479 95 L N -0.234 121.041 121.223 0.086 0.000 2.042 95 L HA -0.267 4.075 4.340 0.003 0.000 0.210 95 L C 2.175 178.964 176.870 -0.136 0.000 1.076 95 L CA 1.553 56.352 54.840 -0.068 0.000 0.749 95 L CB -0.788 41.280 42.059 0.015 0.000 0.893 95 L HN 0.078 nan 8.230 nan 0.000 0.432 96 D N 0.012 120.365 120.400 -0.079 0.000 2.123 96 D HA -0.180 4.462 4.640 0.003 0.000 0.196 96 D C 2.364 178.588 176.300 -0.128 0.000 0.992 96 D CA 1.210 55.163 54.000 -0.079 0.000 0.833 96 D CB -0.252 40.525 40.800 -0.038 0.000 0.954 96 D HN 0.272 nan 8.370 nan 0.000 0.455 97 L N 0.322 121.434 121.223 -0.185 0.000 2.046 97 L HA -0.150 4.192 4.340 0.003 0.000 0.208 97 L C 2.616 179.315 176.870 -0.285 0.000 1.077 97 L CA 0.662 55.363 54.840 -0.232 0.000 0.747 97 L CB -0.400 41.482 42.059 -0.294 0.000 0.896 97 L HN 0.048 nan 8.230 nan 0.000 0.432 98 L N -0.954 120.022 121.223 -0.412 0.000 2.042 98 L HA -0.268 4.074 4.340 0.003 0.000 0.210 98 L C 2.614 179.376 176.870 -0.180 0.000 1.076 98 L CA 1.473 56.114 54.840 -0.332 0.000 0.749 98 L CB -0.384 41.444 42.059 -0.386 0.000 0.893 98 L HN 0.359 nan 8.230 nan 0.000 0.432 99 M N -0.384 119.123 119.600 -0.155 0.000 2.394 99 M HA -0.134 4.348 4.480 0.003 0.000 0.264 99 M C 2.422 178.675 176.300 -0.077 0.000 1.073 99 M CA 1.650 56.890 55.300 -0.099 0.000 1.111 99 M CB -0.257 32.293 32.600 -0.084 0.000 1.401 99 M HN 0.222 nan 8.290 nan 0.000 0.448 100 K N -0.569 119.779 120.400 -0.086 0.000 2.354 100 K HA 0.065 4.387 4.320 0.003 0.000 0.194 100 K C 0.029 176.596 176.600 -0.056 0.000 1.038 100 K CA 0.605 56.855 56.287 -0.063 0.000 1.052 100 K CB 0.178 32.642 32.500 -0.059 0.000 0.861 100 K HN 0.260 nan 8.250 nan 0.000 0.535 101 D N -0.441 119.919 120.400 -0.067 0.000 2.473 101 D HA 0.246 4.888 4.640 0.003 0.000 0.253 101 D C 0.481 176.762 176.300 -0.032 0.000 1.233 101 D CA -0.631 53.339 54.000 -0.049 0.000 0.908 101 D CB 1.476 42.238 40.800 -0.063 0.000 1.170 101 D HN 0.142 nan 8.370 nan 0.000 0.558 102 R N 2.782 123.275 120.500 -0.011 0.000 2.075 102 R HA -0.108 4.234 4.340 0.003 0.000 0.232 102 R C 1.710 178.032 176.300 0.037 0.000 1.126 102 R CA 1.494 57.599 56.100 0.008 0.000 0.963 102 R CB 0.172 30.477 30.300 0.008 0.000 0.858 102 R HN 0.584 nan 8.270 nan 0.000 0.435 103 E N 0.331 120.553 120.200 0.037 0.000 2.110 103 E HA -0.229 4.123 4.350 0.003 0.000 0.193 103 E C 1.936 178.605 176.600 0.115 0.000 0.988 103 E CA 1.177 57.618 56.400 0.068 0.000 0.804 103 E CB -0.158 29.566 29.700 0.041 0.000 0.745 103 E HN 0.292 nan 8.360 nan 0.000 0.458 104 L N 0.611 121.875 121.223 0.069 0.000 2.027 104 L HA -0.076 4.266 4.340 0.003 0.000 0.206 104 L C 2.318 179.304 176.870 0.193 0.000 1.074 104 L CA 1.418 56.317 54.840 0.099 0.000 0.745 104 L CB -0.738 41.300 42.059 -0.034 0.000 0.898 104 L HN 0.352 nan 8.230 nan 0.000 0.433 105 L N -0.674 120.607 121.223 0.095 0.000 1.989 105 L HA -0.228 4.114 4.340 0.003 0.000 0.211 105 L C 2.372 179.358 176.870 0.194 0.000 1.071 105 L CA 1.950 56.861 54.840 0.119 0.000 0.749 105 L CB -0.799 41.281 42.059 0.035 0.000 0.890 105 L HN 0.306 nan 8.230 nan 0.000 0.431 106 L N -1.720 119.594 121.223 0.153 0.000 2.012 106 L HA -0.262 4.080 4.340 0.003 0.000 0.210 106 L C 2.452 179.427 176.870 0.174 0.000 1.073 106 L CA 1.746 56.666 54.840 0.134 0.000 0.748 106 L CB -0.626 41.496 42.059 0.105 0.000 0.891 106 L HN 0.356 nan 8.230 nan 0.000 0.431 107 F N -0.019 119.999 119.950 0.112 0.000 2.069 107 F HA -0.355 4.173 4.527 0.002 0.000 0.298 107 F C 2.335 178.247 175.800 0.186 0.000 1.113 107 F CA 1.776 59.857 58.000 0.135 0.000 1.214 107 F CB -0.462 38.627 39.000 0.149 0.000 0.978 107 F HN -0.011 nan 8.300 nan 0.000 0.474 108 F N 0.898 121.034 119.950 0.311 0.000 2.095 108 F HA -0.223 4.306 4.527 0.004 0.000 0.298 108 F C 2.002 177.849 175.800 0.077 0.000 1.104 108 F CA 1.927 60.072 58.000 0.241 0.000 1.232 108 F CB -0.760 38.453 39.000 0.356 0.000 0.987 108 F HN -0.022 nan 8.300 nan 0.000 0.475 109 L N 0.011 121.257 121.223 0.038 0.000 2.083 109 L HA -0.232 4.110 4.340 0.003 0.000 0.209 109 L C 2.559 179.340 176.870 -0.148 0.000 1.083 109 L CA 1.667 56.451 54.840 -0.093 0.000 0.752 109 L CB -0.771 41.294 42.059 0.010 0.000 0.899 109 L HN 0.129 nan 8.230 nan 0.000 0.433 110 K N 0.131 120.453 120.400 -0.131 0.000 2.057 110 K HA -0.256 4.066 4.320 0.003 0.000 0.207 110 K C 1.945 178.410 176.600 -0.226 0.000 1.049 110 K CA 1.796 57.985 56.287 -0.163 0.000 0.931 110 K CB -0.139 32.262 32.500 -0.165 0.000 0.714 110 K HN 0.276 nan 8.250 nan 0.000 0.440 111 D N -0.012 120.188 120.400 -0.334 0.000 2.097 111 D HA -0.145 4.497 4.640 0.003 0.000 0.195 111 D C 1.848 178.104 176.300 -0.072 0.000 0.989 111 D CA 1.330 55.179 54.000 -0.250 0.000 0.827 111 D CB 0.148 40.777 40.800 -0.284 0.000 0.966 111 D HN 0.074 nan 8.370 nan 0.000 0.456 112 V N 0.723 120.495 119.914 -0.237 0.000 2.358 112 V HA -0.192 3.930 4.120 0.003 0.000 0.246 112 V C 2.731 178.791 176.094 -0.056 0.000 1.047 112 V CA 1.729 63.913 62.300 -0.193 0.000 1.035 112 V CB -0.465 31.121 31.823 -0.395 0.000 0.658 112 V HN 0.170 nan 8.190 nan 0.000 0.452 113 S N -0.665 114.991 115.700 -0.073 0.000 2.383 113 S HA -0.160 4.312 4.470 0.003 0.000 0.227 113 S C 1.967 176.598 174.600 0.052 0.000 1.026 113 S CA 1.032 59.244 58.200 0.019 0.000 0.981 113 S CB -0.258 62.934 63.200 -0.013 0.000 0.818 113 S HN 0.556 nan 8.310 nan 0.000 0.472 114 E N 0.991 121.168 120.200 -0.039 0.000 2.106 114 E HA -0.119 4.233 4.350 0.003 0.000 0.192 114 E C 1.853 178.384 176.600 -0.116 0.000 0.984 114 E CA 1.138 57.477 56.400 -0.101 0.000 0.806 114 E CB -0.365 29.221 29.700 -0.189 0.000 0.750 114 E HN 0.652 nan 8.360 nan 0.000 0.458 115 H N -0.861 118.202 119.070 -0.012 0.000 2.389 115 H HA -0.079 4.480 4.556 0.005 0.000 0.299 115 H C 1.704 177.058 175.328 0.044 0.000 1.081 115 H CA 1.368 57.421 56.048 0.009 0.000 1.345 115 H CB -0.141 29.620 29.762 -0.003 0.000 1.393 115 H HN 0.088 nan 8.280 nan 0.000 0.520 116 F N 1.518 121.473 119.950 0.009 0.000 2.102 116 F HA -0.153 4.376 4.527 0.003 0.000 0.298 116 F C 2.598 178.378 175.800 -0.033 0.000 1.105 116 F CA 1.468 59.444 58.000 -0.039 0.000 1.239 116 F CB -0.256 38.703 39.000 -0.068 0.000 0.991 116 F HN -0.081 nan 8.300 nan 0.000 0.474 117 R N -0.110 120.331 120.500 -0.099 0.000 2.081 117 R HA -0.129 4.213 4.340 0.003 0.000 0.235 117 R C 2.164 178.359 176.300 -0.175 0.000 1.131 117 R CA 1.786 57.774 56.100 -0.187 0.000 0.960 117 R CB -0.657 29.606 30.300 -0.062 0.000 0.856 117 R HN 0.283 nan 8.270 nan 0.000 0.436 118 V N 0.294 120.148 119.914 -0.101 0.000 2.295 118 V HA -0.221 3.901 4.120 0.003 0.000 0.246 118 V C 2.293 178.348 176.094 -0.065 0.000 1.049 118 V CA 1.824 64.090 62.300 -0.057 0.000 1.024 118 V CB -0.252 31.552 31.823 -0.031 0.000 0.648 118 V HN 0.336 nan 8.190 nan 0.000 0.447 119 V N -0.895 118.969 119.914 -0.085 0.000 2.427 119 V HA -0.199 3.923 4.120 0.003 0.000 0.248 119 V C 2.620 178.594 176.094 -0.199 0.000 1.051 119 V CA 2.550 64.797 62.300 -0.088 0.000 1.048 119 V CB 0.202 32.009 31.823 -0.025 0.000 0.666 119 V HN 0.643 nan 8.190 nan 0.000 0.456 120 S N -0.529 114.954 115.700 -0.361 0.000 2.368 120 S HA -0.229 4.243 4.470 0.003 0.000 0.225 120 S C 1.889 176.334 174.600 -0.258 0.000 1.030 120 S CA 2.058 59.996 58.200 -0.436 0.000 0.999 120 S CB -0.380 62.422 63.200 -0.663 0.000 0.844 120 S HN 0.796 nan 8.310 nan 0.000 0.459 121 E N 0.591 120.673 120.200 -0.196 0.000 2.072 121 E HA -0.138 4.214 4.350 0.003 0.000 0.191 121 E C 2.201 178.606 176.600 -0.324 0.000 0.985 121 E CA 1.010 57.242 56.400 -0.280 0.000 0.801 121 E CB -0.138 29.431 29.700 -0.219 0.000 0.750 121 E HN 0.501 nan 8.360 nan 0.000 0.452 122 K N 0.836 121.204 120.400 -0.053 0.000 2.032 122 K HA -0.203 4.119 4.320 0.003 0.000 0.209 122 K C 2.206 178.824 176.600 0.031 0.000 1.048 122 K CA 1.004 57.351 56.287 0.101 0.000 0.927 122 K CB -0.121 32.422 32.500 0.071 0.000 0.712 122 K HN 0.018 nan 8.250 nan 0.000 0.441 123 L N 0.559 121.725 121.223 -0.095 0.000 2.046 123 L HA -0.111 4.231 4.340 0.003 0.000 0.208 123 L C 1.890 178.667 176.870 -0.154 0.000 1.077 123 L CA 1.646 56.397 54.840 -0.148 0.000 0.747 123 L CB -0.588 41.312 42.059 -0.264 0.000 0.896 123 L HN 0.146 nan 8.230 nan 0.000 0.432 124 F N -1.155 118.682 119.950 -0.189 0.000 2.134 124 F HA -0.188 4.341 4.527 0.003 0.000 0.299 124 F C 2.186 177.924 175.800 -0.103 0.000 1.097 124 F CA 1.463 59.341 58.000 -0.203 0.000 1.264 124 F CB -0.846 37.945 39.000 -0.347 0.000 1.001 124 F HN 0.034 nan 8.300 nan 0.000 0.479 125 F N -0.189 119.857 119.950 0.160 0.000 2.216 125 F HA -0.145 4.384 4.527 0.003 0.000 0.300 125 F C 2.155 177.985 175.800 0.051 0.000 1.085 125 F CA 0.981 59.030 58.000 0.080 0.000 1.326 125 F CB -1.279 37.748 39.000 0.045 0.000 1.027 125 F HN -0.100 nan 8.300 nan 0.000 0.497 126 L N -0.529 120.823 121.223 0.215 0.000 2.554 126 L HA -0.028 4.314 4.340 0.003 0.000 0.226 126 L C 1.708 178.625 176.870 0.078 0.000 1.137 126 L CA 1.346 56.256 54.840 0.116 0.000 0.863 126 L CB -0.619 41.483 42.059 0.071 0.000 0.985 126 L HN 0.253 nan 8.230 nan 0.000 0.451 127 T N -6.389 108.216 114.554 0.086 0.000 3.043 127 T HA 0.053 4.405 4.350 0.003 0.000 0.272 127 T C 0.910 175.666 174.700 0.093 0.000 0.990 127 T CA 0.330 62.468 62.100 0.064 0.000 0.897 127 T CB 0.121 68.999 68.868 0.018 0.000 1.111 127 T HN 0.162 nan 8.240 nan 0.000 0.529 128 T N 0.241 114.872 114.554 0.128 0.000 3.483 128 T HA 0.391 4.743 4.350 0.003 0.000 0.258 128 T C 0.176 174.937 174.700 0.101 0.000 1.013 128 T CA -0.814 61.356 62.100 0.116 0.000 1.078 128 T CB -0.165 68.784 68.868 0.135 0.000 1.111 128 T HN 0.398 nan 8.240 nan 0.000 0.538 129 K N 0.000 120.450 120.400 0.083 0.000 2.780 129 K HA 0.000 4.322 4.320 0.003 0.000 0.191 129 K CA 0.000 56.322 56.287 0.058 0.000 0.838 129 K CB 0.000 32.525 32.500 0.042 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543