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 3cma_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 H N 1.801 120.857 119.070 -0.023 0.000 2.529 2 H HA 0.825 5.381 4.556 -0.000 0.000 0.348 2 H C -0.193 175.141 175.328 0.010 0.000 1.152 2 H CA -0.728 55.343 56.048 0.039 0.000 1.202 2 H CB 2.015 31.842 29.762 0.108 0.000 1.562 2 H HN 0.743 nan 8.280 nan 0.000 0.515 3 A N 4.091 127.018 122.820 0.178 0.000 2.249 3 A HA 0.357 4.677 4.320 -0.000 0.000 0.314 3 A C -0.619 177.019 177.584 0.091 0.000 1.290 3 A CA -0.550 51.535 52.037 0.080 0.000 0.893 3 A CB 0.121 19.146 19.000 0.041 0.000 1.165 3 A HN 0.561 nan 8.150 nan 0.000 0.530 4 L N 3.144 124.407 121.223 0.066 0.000 2.307 4 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 4 L C -0.865 176.041 176.870 0.060 0.000 1.051 4 L CA -0.625 54.260 54.840 0.075 0.000 0.804 4 L CB 1.789 43.867 42.059 0.032 0.000 1.197 4 L HN 0.444 nan 8.230 nan 0.000 0.431 5 V N 3.211 123.167 119.914 0.070 0.000 2.623 5 V HA 0.242 4.362 4.120 -0.000 0.000 0.304 5 V C -0.349 175.800 176.094 0.092 0.000 1.054 5 V CA -0.699 61.644 62.300 0.071 0.000 0.882 5 V CB 1.853 33.702 31.823 0.043 0.000 1.002 5 V HN 0.723 nan 8.190 nan 0.000 0.424 6 Q N 2.957 122.820 119.800 0.105 0.000 2.288 6 Q HA 0.476 4.816 4.340 -0.000 0.000 0.258 6 Q C -0.038 176.035 176.000 0.120 0.000 0.957 6 Q CA -0.128 55.742 55.803 0.111 0.000 0.919 6 Q CB 1.050 29.839 28.738 0.085 0.000 1.185 6 Q HN 0.783 nan 8.270 nan 0.000 0.408 7 L N 2.917 124.222 121.223 0.136 0.000 2.781 7 L HA 0.337 4.677 4.340 -0.000 0.000 0.245 7 L C 0.212 177.174 176.870 0.153 0.000 1.118 7 L CA 0.118 55.050 54.840 0.153 0.000 0.918 7 L CB 0.518 42.660 42.059 0.140 0.000 1.246 7 L HN 0.495 nan 8.230 nan 0.000 0.526 8 R N -0.077 120.520 120.500 0.161 0.000 2.599 8 R HA 0.498 4.838 4.340 -0.000 0.000 0.295 8 R C 0.132 176.541 176.300 0.182 0.000 0.963 8 R CA -0.540 55.665 56.100 0.175 0.000 0.883 8 R CB 1.910 32.329 30.300 0.198 0.000 1.171 8 R HN -0.030 nan 8.270 nan 0.000 0.450 9 G N 0.591 109.468 108.800 0.130 0.000 2.716 9 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.251 9 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.251 9 G C 0.663 175.601 174.900 0.062 0.000 1.224 9 G CA -0.208 44.940 45.100 0.080 0.000 0.891 9 G HN 0.857 nan 8.290 nan 0.000 0.561 10 E N -1.490 118.712 120.200 0.002 0.000 2.230 10 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 10 E C 0.649 177.224 176.600 -0.041 0.000 0.987 10 E CA -0.116 56.255 56.400 -0.049 0.000 0.841 10 E CB -0.050 29.612 29.700 -0.063 0.000 0.783 10 E HN 0.136 nan 8.360 nan 0.000 0.481 11 V N 3.227 123.135 119.914 -0.010 0.000 2.540 11 V HA -0.073 4.047 4.120 -0.000 0.000 0.297 11 V C 0.240 176.331 176.094 -0.004 0.000 1.024 11 V CA 0.465 62.758 62.300 -0.011 0.000 1.105 11 V CB 0.074 31.896 31.823 -0.001 0.000 0.938 11 V HN 0.487 nan 8.190 nan 0.000 0.482 12 N N 1.069 119.750 118.700 -0.032 0.000 2.965 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.232 12 N C 0.043 175.509 175.510 -0.074 0.000 0.913 12 N CA 1.477 54.499 53.050 -0.047 0.000 0.981 12 N CB -0.821 37.658 38.487 -0.013 0.000 1.077 12 N HN 0.829 nan 8.380 nan 0.000 0.589 13 M N 2.249 121.797 119.600 -0.087 0.000 2.185 13 M HA 0.102 4.582 4.480 -0.000 0.000 0.357 13 M C 0.324 176.500 176.300 -0.206 0.000 1.260 13 M CA -0.205 54.974 55.300 -0.202 0.000 1.124 13 M CB 0.514 32.885 32.600 -0.382 0.000 1.600 13 M HN 0.033 nan 8.290 nan 0.000 0.467 14 H N 3.852 122.834 119.070 -0.146 0.000 3.092 14 H HA -0.057 4.499 4.556 -0.000 0.000 0.332 14 H C 0.900 176.148 175.328 -0.134 0.000 1.029 14 H CA 0.944 56.931 56.048 -0.102 0.000 1.376 14 H CB 0.651 30.371 29.762 -0.069 0.000 1.329 14 H HN 0.825 nan 8.280 nan 0.000 0.598 15 T N 2.034 116.618 114.554 0.050 0.000 2.708 15 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 15 T C 1.545 176.227 174.700 -0.031 0.000 1.037 15 T CA 1.559 63.651 62.100 -0.013 0.000 1.146 15 T CB -0.134 68.732 68.868 -0.003 0.000 0.865 15 T HN 0.717 nan 8.240 nan 0.000 0.435 16 D N 1.453 121.843 120.400 -0.016 0.000 2.178 16 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 16 D C 1.964 178.225 176.300 -0.065 0.000 0.980 16 D CA 0.857 54.832 54.000 -0.042 0.000 0.842 16 D CB -0.766 40.005 40.800 -0.048 0.000 0.948 16 D HN 0.413 nan 8.370 nan 0.000 0.472 17 I N 0.056 120.581 120.570 -0.074 0.000 2.315 17 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 17 I C 2.791 178.804 176.117 -0.172 0.000 1.117 17 I CA 1.026 62.250 61.300 -0.127 0.000 1.404 17 I CB -0.376 37.506 38.000 -0.197 0.000 1.071 17 I HN 0.073 nan 8.210 nan 0.000 0.419 18 Q N 0.742 120.436 119.800 -0.177 0.000 2.172 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 18 Q C 1.547 177.466 176.000 -0.134 0.000 0.964 18 Q CA 1.442 57.139 55.803 -0.176 0.000 0.855 18 Q CB 0.164 28.808 28.738 -0.157 0.000 0.918 18 Q HN 0.438 nan 8.270 nan 0.000 0.444 19 D N -0.472 119.869 120.400 -0.099 0.000 2.144 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 19 D C 1.729 177.978 176.300 -0.084 0.000 0.978 19 D CA 1.374 55.326 54.000 -0.080 0.000 0.833 19 D CB -0.282 40.486 40.800 -0.054 0.000 0.961 19 D HN 0.200 nan 8.370 nan 0.000 0.470 20 T N 1.178 115.684 114.554 -0.081 0.000 2.708 20 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 20 T C 2.157 176.809 174.700 -0.080 0.000 1.037 20 T CA 0.514 62.575 62.100 -0.066 0.000 1.146 20 T CB -0.311 68.523 68.868 -0.057 0.000 0.865 20 T HN 0.131 nan 8.240 nan 0.000 0.435 21 L N 0.677 121.834 121.223 -0.110 0.000 2.079 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 21 L C 2.706 179.458 176.870 -0.196 0.000 1.081 21 L CA 1.533 56.297 54.840 -0.127 0.000 0.752 21 L CB -0.521 41.455 42.059 -0.139 0.000 0.896 21 L HN 0.417 nan 8.230 nan 0.000 0.433 22 E N -0.410 119.644 120.200 -0.243 0.000 2.107 22 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 22 E C 2.259 178.738 176.600 -0.201 0.000 0.982 22 E CA 1.036 57.203 56.400 -0.388 0.000 0.809 22 E CB -0.082 29.454 29.700 -0.272 0.000 0.756 22 E HN 0.510 nan 8.360 nan 0.000 0.459 23 M N 0.447 119.992 119.600 -0.092 0.000 2.358 23 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 23 M C 1.486 177.791 176.300 0.009 0.000 1.064 23 M CA 1.041 56.328 55.300 -0.020 0.000 1.093 23 M CB -0.015 32.580 32.600 -0.009 0.000 1.401 23 M HN 0.073 nan 8.290 nan 0.000 0.440 24 L N 0.687 121.897 121.223 -0.022 0.000 2.737 24 L HA 0.109 4.449 4.340 -0.000 0.000 0.236 24 L C 0.155 177.014 176.870 -0.018 0.000 1.219 24 L CA -0.282 54.560 54.840 0.003 0.000 1.021 24 L CB -0.648 41.406 42.059 -0.009 0.000 1.291 24 L HN 0.407 nan 8.230 nan 0.000 0.470 25 N N 1.095 119.780 118.700 -0.025 0.000 2.681 25 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 25 N C 0.037 175.573 175.510 0.043 0.000 1.133 25 N CA 1.112 54.191 53.050 0.048 0.000 0.732 25 N CB -1.079 37.469 38.487 0.101 0.000 1.107 25 N HN 0.526 nan 8.380 nan 0.000 0.559 26 I N -0.658 119.833 120.570 -0.132 0.000 2.362 26 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 26 I C 0.308 176.266 176.117 -0.265 0.000 0.994 26 I CA -0.514 60.774 61.300 -0.019 0.000 1.158 26 I CB 0.864 38.874 38.000 0.017 0.000 1.315 26 I HN -0.049 nan 8.210 nan 0.000 0.451 27 H N 5.349 124.398 119.070 -0.036 0.000 2.893 27 H HA 0.433 4.989 4.556 -0.000 0.000 0.270 27 H C -0.614 174.311 175.328 -0.671 0.000 1.095 27 H CA -0.182 55.684 56.048 -0.305 0.000 1.186 27 H CB 0.293 29.854 29.762 -0.334 0.000 1.562 27 H HN 0.547 nan 8.280 nan 0.000 0.536 28 H N -0.948 117.979 119.070 -0.237 0.000 2.977 28 H HA 0.284 4.840 4.556 -0.000 0.000 0.350 28 H C -0.441 174.726 175.328 -0.269 0.000 1.238 28 H CA -0.957 54.855 56.048 -0.394 0.000 1.124 28 H CB 1.662 30.929 29.762 -0.826 0.000 1.866 28 H HN -0.140 nan 8.280 nan 0.000 0.550 29 V N 2.097 122.002 119.914 -0.014 0.000 2.811 29 V HA -0.064 4.056 4.120 -0.000 0.000 0.302 29 V C 0.572 176.707 176.094 0.068 0.000 1.063 29 V CA 0.278 62.598 62.300 0.033 0.000 1.088 29 V CB 0.389 32.236 31.823 0.040 0.000 0.982 29 V HN 0.886 nan 8.190 nan 0.000 0.485 30 N N 0.845 119.615 118.700 0.117 0.000 2.965 30 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 30 N C 0.114 175.779 175.510 0.260 0.000 0.913 30 N CA 1.119 54.261 53.050 0.154 0.000 0.981 30 N CB -1.517 37.039 38.487 0.115 0.000 1.077 30 N HN 0.897 nan 8.380 nan 0.000 0.589 31 H N -0.362 118.754 119.070 0.076 0.000 2.580 31 H HA 0.408 4.964 4.556 -0.000 0.000 0.322 31 H C 0.079 175.436 175.328 0.050 0.000 1.082 31 H CA -0.197 55.895 56.048 0.074 0.000 1.383 31 H CB 1.330 31.163 29.762 0.118 0.000 1.450 31 H HN 0.255 nan 8.280 nan 0.000 0.505 32 C N 3.868 123.218 119.300 0.083 0.000 2.382 32 C HA 0.480 4.940 4.460 -0.000 0.000 0.327 32 C C 0.353 175.353 174.990 0.016 0.000 1.250 32 C CA -0.117 58.927 59.018 0.043 0.000 1.707 32 C CB 1.022 28.772 27.740 0.016 0.000 2.272 32 C HN 0.837 nan 8.230 nan 0.000 0.506 33 T N 4.919 119.481 114.554 0.014 0.000 2.907 33 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 33 T C -1.249 173.435 174.700 -0.027 0.000 1.043 33 T CA -0.481 61.613 62.100 -0.010 0.000 1.003 33 T CB 0.909 69.770 68.868 -0.011 0.000 1.084 33 T HN 0.667 nan 8.240 nan 0.000 0.483 34 L N 4.027 125.218 121.223 -0.053 0.000 2.301 34 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 34 L C -0.273 176.515 176.870 -0.138 0.000 1.022 34 L CA -0.989 53.811 54.840 -0.067 0.000 0.854 34 L CB 1.438 43.460 42.059 -0.062 0.000 1.226 34 L HN 0.334 nan 8.230 nan 0.000 0.429 35 V N 6.012 125.822 119.914 -0.173 0.000 2.459 35 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 35 V C -2.180 173.697 176.094 -0.362 0.000 1.029 35 V CA -2.120 59.949 62.300 -0.385 0.000 0.874 35 V CB 2.390 33.959 31.823 -0.424 0.000 0.985 35 V HN 0.428 nan 8.190 nan 0.000 0.438 36 P HA 0.174 nan 4.420 nan 0.000 0.271 36 P C -0.980 176.217 177.300 -0.173 0.000 1.244 36 P CA -0.001 62.957 63.100 -0.236 0.000 0.793 36 P CB 0.371 32.003 31.700 -0.113 0.000 0.984 37 E N 0.367 120.500 120.200 -0.110 0.000 2.167 37 E HA 0.263 4.613 4.350 -0.000 0.000 0.247 37 E C -0.587 176.023 176.600 0.016 0.000 0.961 37 E CA -0.180 56.165 56.400 -0.091 0.000 0.797 37 E CB 0.341 29.913 29.700 -0.213 0.000 1.182 37 E HN 0.342 nan 8.360 nan 0.000 0.437 38 T N 0.859 115.481 114.554 0.115 0.000 2.930 38 T HA 0.104 4.454 4.350 -0.000 0.000 0.290 38 T C 0.716 175.451 174.700 0.059 0.000 1.052 38 T CA -0.802 61.354 62.100 0.094 0.000 1.017 38 T CB 1.644 70.590 68.868 0.130 0.000 1.137 38 T HN 0.219 nan 8.240 nan 0.000 0.511 39 D N 1.199 121.609 120.400 0.016 0.000 2.106 39 D HA -0.143 4.497 4.640 -0.000 0.000 0.191 39 D C 2.213 178.502 176.300 -0.017 0.000 0.997 39 D CA 1.601 55.602 54.000 0.001 0.000 0.834 39 D CB -0.377 40.416 40.800 -0.012 0.000 0.956 39 D HN 0.583 nan 8.370 nan 0.000 0.448 40 A N 0.445 123.224 122.820 -0.068 0.000 1.851 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 40 A C 2.226 179.738 177.584 -0.119 0.000 1.195 40 A CA 1.410 53.364 52.037 -0.139 0.000 0.622 40 A CB -1.419 17.426 19.000 -0.259 0.000 0.831 40 A HN 0.317 nan 8.150 nan 0.000 0.444 41 Y N -0.775 119.503 120.300 -0.036 0.000 2.256 41 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 41 Y C 2.774 178.639 175.900 -0.057 0.000 1.155 41 Y CA 1.599 59.671 58.100 -0.046 0.000 1.203 41 Y CB -0.139 38.293 38.460 -0.045 0.000 0.980 41 Y HN 0.247 nan 8.280 nan 0.000 0.530 42 R N -0.156 120.405 120.500 0.102 0.000 2.073 42 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 42 R C 2.618 178.921 176.300 0.006 0.000 1.134 42 R CA 1.295 57.419 56.100 0.040 0.000 0.952 42 R CB -0.857 29.468 30.300 0.041 0.000 0.850 42 R HN 0.421 nan 8.270 nan 0.000 0.433 43 G N 0.578 109.379 108.800 0.002 0.000 2.476 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 43 G C 1.382 176.274 174.900 -0.014 0.000 1.164 43 G CA 1.218 46.312 45.100 -0.010 0.000 0.768 43 G HN 0.210 nan 8.290 nan 0.000 0.560 44 M N 0.450 120.046 119.600 -0.007 0.000 2.065 44 M HA -0.119 4.361 4.480 -0.000 0.000 0.259 44 M C 2.857 179.135 176.300 -0.035 0.000 1.069 44 M CA 1.974 57.270 55.300 -0.006 0.000 1.110 44 M CB -0.732 31.890 32.600 0.036 0.000 1.328 44 M HN 0.229 nan 8.290 nan 0.000 0.405 45 V N -1.389 118.479 119.914 -0.075 0.000 2.490 45 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 45 V C 2.450 178.433 176.094 -0.186 0.000 1.061 45 V CA 1.731 63.902 62.300 -0.216 0.000 1.064 45 V CB -1.988 29.570 31.823 -0.440 0.000 0.670 45 V HN 0.441 nan 8.190 nan 0.000 0.461 46 A N 0.491 123.255 122.820 -0.092 0.000 1.930 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 46 A C 2.413 180.011 177.584 0.022 0.000 1.175 46 A CA 2.001 54.029 52.037 -0.015 0.000 0.627 46 A CB -0.560 18.446 19.000 0.009 0.000 0.815 46 A HN 0.583 nan 8.150 nan 0.000 0.443 47 K N -0.326 120.080 120.400 0.009 0.000 2.147 47 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 47 K C 1.156 177.798 176.600 0.071 0.000 1.049 47 K CA 1.507 57.810 56.287 0.027 0.000 0.936 47 K CB -0.070 32.428 32.500 -0.004 0.000 0.722 47 K HN 0.269 nan 8.250 nan 0.000 0.446 48 V N 1.785 121.734 119.914 0.059 0.000 3.647 48 V HA -0.089 4.031 4.120 -0.000 0.000 0.279 48 V C 1.744 177.969 176.094 0.218 0.000 1.314 48 V CA 0.410 62.786 62.300 0.128 0.000 1.125 48 V CB -0.331 31.520 31.823 0.048 0.000 0.907 48 V HN 0.447 nan 8.190 nan 0.000 0.434 49 N N 1.832 120.626 118.700 0.156 0.000 2.202 49 N HA -0.274 4.466 4.740 -0.000 0.000 0.197 49 N C 1.159 176.778 175.510 0.182 0.000 0.995 49 N CA 2.168 55.339 53.050 0.201 0.000 0.894 49 N CB 0.012 38.602 38.487 0.170 0.000 1.010 49 N HN 0.558 nan 8.380 nan 0.000 0.453 50 D N -1.544 118.948 120.400 0.153 0.000 2.339 50 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 50 D C 0.238 176.303 176.300 -0.393 0.000 1.050 50 D CA 0.304 54.230 54.000 -0.124 0.000 0.856 50 D CB 0.015 40.662 40.800 -0.255 0.000 0.922 50 D HN 0.354 nan 8.370 nan 0.000 0.518 51 F N 0.359 120.338 119.950 0.049 0.000 2.729 51 F HA 0.110 4.637 4.527 -0.000 0.000 0.315 51 F C 0.639 176.470 175.800 0.051 0.000 1.102 51 F CA -0.576 57.446 58.000 0.037 0.000 1.204 51 F CB 0.455 39.469 39.000 0.025 0.000 1.052 51 F HN -0.260 nan 8.300 nan 0.000 0.551 52 V N -1.710 118.336 119.914 0.220 0.000 3.145 52 V HA 1.005 5.125 4.120 -0.000 0.000 0.311 52 V C -0.884 175.312 176.094 0.170 0.000 1.238 52 V CA -1.215 61.199 62.300 0.189 0.000 1.066 52 V CB 1.496 33.441 31.823 0.203 0.000 1.144 52 V HN -0.034 nan 8.190 nan 0.000 0.465 53 A N 1.420 124.323 122.820 0.137 0.000 2.408 53 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 53 A C -1.067 176.515 177.584 -0.002 0.000 1.040 53 A CA -0.348 51.669 52.037 -0.033 0.000 0.707 53 A CB 1.098 19.982 19.000 -0.193 0.000 1.235 53 A HN 2.104 nan 8.150 nan 0.000 0.418 54 F N 0.451 120.289 119.950 -0.185 0.000 2.662 54 F HA 0.970 5.497 4.527 -0.000 0.000 0.312 54 F C 0.101 175.764 175.800 -0.229 0.000 1.113 54 F CA -0.265 57.619 58.000 -0.193 0.000 0.951 54 F CB 1.229 40.135 39.000 -0.157 0.000 1.344 54 F HN 1.368 nan 8.300 nan 0.000 0.462 55 G N 0.393 109.084 108.800 -0.181 0.000 2.321 55 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 55 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 55 G C -2.394 172.554 174.900 0.081 0.000 1.287 55 G CA -0.903 44.054 45.100 -0.239 0.000 0.846 55 G HN 1.011 nan 8.290 nan 0.000 0.508 56 E N 1.181 121.491 120.200 0.184 0.000 2.134 56 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 56 E C -2.232 174.425 176.600 0.094 0.000 0.959 56 E CA -2.038 54.491 56.400 0.215 0.000 0.783 56 E CB 2.152 31.977 29.700 0.208 0.000 1.095 56 E HN 0.269 nan 8.360 nan 0.000 0.399 57 P HA 0.062 nan 4.420 nan 0.000 0.278 57 P C -0.691 176.631 177.300 0.037 0.000 1.258 57 P CA -0.515 62.608 63.100 0.039 0.000 0.811 57 P CB 1.258 32.973 31.700 0.026 0.000 1.063 58 S N 0.100 115.819 115.700 0.032 0.000 2.601 58 S HA 0.075 4.545 4.470 -0.000 0.000 0.271 58 S C 1.433 176.055 174.600 0.036 0.000 1.305 58 S CA -0.220 58.001 58.200 0.035 0.000 1.022 58 S CB 1.017 64.236 63.200 0.031 0.000 0.940 58 S HN 0.462 nan 8.310 nan 0.000 0.525 59 Q N 1.359 121.189 119.800 0.050 0.000 2.082 59 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 59 Q C 1.772 177.798 176.000 0.044 0.000 1.002 59 Q CA 2.637 58.478 55.803 0.063 0.000 0.868 59 Q CB -0.581 28.213 28.738 0.092 0.000 0.931 59 Q HN 0.913 nan 8.270 nan 0.000 0.414 60 E N -0.953 119.269 120.200 0.036 0.000 2.033 60 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 60 E C 2.078 178.688 176.600 0.018 0.000 1.011 60 E CA 1.847 58.262 56.400 0.025 0.000 0.815 60 E CB -0.307 29.405 29.700 0.021 0.000 0.755 60 E HN 0.458 nan 8.360 nan 0.000 0.451 61 T N 1.825 116.389 114.554 0.016 0.000 2.607 61 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 61 T C 1.830 176.533 174.700 0.005 0.000 1.049 61 T CA 1.324 63.429 62.100 0.010 0.000 1.162 61 T CB -0.430 68.445 68.868 0.011 0.000 0.863 61 T HN 0.046 nan 8.240 nan 0.000 0.424 62 L N 1.272 122.499 121.223 0.007 0.000 2.189 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 62 L C 2.161 179.028 176.870 -0.005 0.000 1.097 62 L CA 1.693 56.532 54.840 -0.002 0.000 0.764 62 L CB -0.661 41.397 42.059 -0.002 0.000 0.900 62 L HN 0.315 nan 8.230 nan 0.000 0.436 63 E N -1.464 118.739 120.200 0.005 0.000 2.046 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 63 E C 1.930 178.528 176.600 -0.004 0.000 0.982 63 E CA 1.523 57.925 56.400 0.005 0.000 0.800 63 E CB -0.090 29.620 29.700 0.017 0.000 0.756 63 E HN 0.514 nan 8.360 nan 0.000 0.449 64 T N 0.912 115.464 114.554 -0.003 0.000 2.684 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 64 T C 2.077 176.765 174.700 -0.019 0.000 1.036 64 T CA 1.127 63.222 62.100 -0.010 0.000 1.148 64 T CB -0.281 68.582 68.868 -0.008 0.000 0.863 64 T HN -0.033 nan 8.240 nan 0.000 0.436 65 V N 1.338 121.241 119.914 -0.019 0.000 2.343 65 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 65 V C 2.510 178.580 176.094 -0.040 0.000 1.051 65 V CA 1.437 63.721 62.300 -0.027 0.000 1.036 65 V CB -0.639 31.171 31.823 -0.021 0.000 0.654 65 V HN 0.423 nan 8.190 nan 0.000 0.451 66 L N -0.136 121.064 121.223 -0.038 0.000 2.046 66 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 66 L C 2.655 179.489 176.870 -0.061 0.000 1.077 66 L CA 1.708 56.517 54.840 -0.053 0.000 0.747 66 L CB -0.674 41.360 42.059 -0.042 0.000 0.896 66 L HN 0.380 nan 8.230 nan 0.000 0.432 67 A N -1.563 121.233 122.820 -0.041 0.000 1.969 67 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 67 A C 2.378 179.932 177.584 -0.051 0.000 1.169 67 A CA 2.168 54.182 52.037 -0.038 0.000 0.635 67 A CB -0.610 18.380 19.000 -0.017 0.000 0.810 67 A HN 0.373 nan 8.150 nan 0.000 0.445 68 T N -2.133 112.392 114.554 -0.049 0.000 3.035 68 T HA 0.047 4.397 4.350 -0.000 0.000 0.259 68 T C 1.504 176.167 174.700 -0.061 0.000 1.078 68 T CA 0.875 62.944 62.100 -0.051 0.000 1.132 68 T CB -0.097 68.746 68.868 -0.043 0.000 0.900 68 T HN 0.363 nan 8.240 nan 0.000 0.480 69 R N 0.152 120.609 120.500 -0.072 0.000 2.541 69 R HA 0.471 4.811 4.340 -0.000 0.000 0.332 69 R C 0.342 176.572 176.300 -0.116 0.000 0.951 69 R CA -0.070 55.980 56.100 -0.084 0.000 1.136 69 R CB 0.072 30.331 30.300 -0.068 0.000 1.449 69 R HN 0.296 nan 8.270 nan 0.000 0.531 70 A N 1.678 124.418 122.820 -0.134 0.000 2.407 70 A HA 0.369 4.689 4.320 -0.000 0.000 0.248 70 A C -0.131 177.308 177.584 -0.241 0.000 1.082 70 A CA 0.260 52.193 52.037 -0.173 0.000 0.785 70 A CB 0.508 19.403 19.000 -0.176 0.000 1.020 70 A HN 0.168 nan 8.150 nan 0.000 0.489 71 E N 1.433 121.483 120.200 -0.250 0.000 2.416 71 E HA 0.453 4.803 4.350 -0.000 0.000 0.273 71 E C -2.791 173.629 176.600 -0.300 0.000 0.935 71 E CA -1.907 54.324 56.400 -0.282 0.000 0.784 71 E CB 1.876 31.470 29.700 -0.177 0.000 1.301 71 E HN 0.417 nan 8.360 nan 0.000 0.454 72 P HA 0.075 nan 4.420 nan 0.000 0.279 72 P C 0.305 177.578 177.300 -0.046 0.000 1.282 72 P CA -0.505 62.511 63.100 -0.140 0.000 0.788 72 P CB 0.597 32.286 31.700 -0.018 0.000 1.139 73 L N -0.824 120.414 121.223 0.024 0.000 2.291 73 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 73 L C 0.548 177.423 176.870 0.009 0.000 1.120 73 L CA 1.748 56.600 54.840 0.019 0.000 0.799 73 L CB -0.836 41.247 42.059 0.041 0.000 0.925 73 L HN 0.389 nan 8.230 nan 0.000 0.446 74 E N -2.218 117.990 120.200 0.013 0.000 2.372 74 E HA 0.532 4.882 4.350 -0.000 0.000 0.279 74 E C -0.260 176.346 176.600 0.009 0.000 0.946 74 E CA -0.213 56.192 56.400 0.008 0.000 0.769 74 E CB 1.811 31.520 29.700 0.016 0.000 1.230 74 E HN 0.005 nan 8.360 nan 0.000 0.442 75 G N 1.771 110.572 108.800 0.001 0.000 2.757 75 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.638 75 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.638 75 G C -0.448 174.442 174.900 -0.017 0.000 1.344 75 G CA -0.264 44.839 45.100 0.005 0.000 0.855 75 G HN 0.649 nan 8.290 nan 0.000 0.537 76 D N 0.456 120.851 120.400 -0.009 0.000 2.433 76 D HA 0.413 5.053 4.640 -0.000 0.000 0.211 76 D C 1.725 178.007 176.300 -0.030 0.000 1.114 76 D CA 0.727 54.709 54.000 -0.030 0.000 0.837 76 D CB 0.525 41.315 40.800 -0.017 0.000 0.984 76 D HN 0.905 nan 8.370 nan 0.000 0.505 77 A N 1.169 124.000 122.820 0.018 0.000 0.000 77 A HA 0.374 4.694 4.320 -0.000 0.000 0.000 77 A C 0.585 178.127 177.584 -0.071 0.000 0.000 77 A CA 1.140 53.233 52.037 0.093 0.000 0.000 77 A CB 0.040 19.207 19.000 0.278 0.000 0.000 77 A HN 0.390 nan 8.150 nan 0.000 0.000 78 D N -3.101 nan 120.400 nan 0.000 0.000 78 D HA 0.430 5.070 4.640 -0.000 0.000 0.000 78 D C -1.184 174.985 176.300 -0.219 0.000 0.000 78 D CA -0.183 53.759 54.000 -0.097 0.000 0.000 78 D CB 0.093 40.890 40.800 -0.004 0.000 0.000 78 D HN 0.637 nan 8.370 nan 0.000 0.000 79 V N 2.011 121.691 119.914 -0.390 0.000 2.320 79 V HA 0.514 4.634 4.120 -0.000 0.000 0.265 79 V C -0.769 175.267 176.094 -0.097 0.000 1.048 79 V CA -0.250 61.745 62.300 -0.509 0.000 0.865 79 V CB -0.127 31.272 31.823 -0.707 0.000 1.043 79 V HN 0.587 nan 8.190 nan 0.000 0.474 80 D N 1.756 122.232 120.400 0.126 0.000 2.727 80 D HA 0.309 4.949 4.640 -0.000 0.000 0.264 80 D C 0.643 177.064 176.300 0.202 0.000 1.101 80 D CA -0.787 53.289 54.000 0.127 0.000 1.122 80 D CB 0.668 41.532 40.800 0.107 0.000 1.390 80 D HN 0.100 nan 8.370 nan 0.000 0.606 81 D N -0.227 120.256 120.400 0.139 0.000 2.116 81 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 81 D C 1.459 177.848 176.300 0.147 0.000 0.998 81 D CA 1.506 55.586 54.000 0.134 0.000 0.836 81 D CB 0.056 40.907 40.800 0.087 0.000 0.951 81 D HN 0.710 nan 8.370 nan 0.000 0.449 82 E N -0.270 120.010 120.200 0.134 0.000 2.077 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 82 E C 2.118 178.791 176.600 0.121 0.000 0.989 82 E CA 0.871 57.330 56.400 0.099 0.000 0.800 82 E CB -0.209 29.541 29.700 0.083 0.000 0.746 82 E HN 0.354 nan 8.360 nan 0.000 0.452 83 W N 0.684 122.026 121.300 0.070 0.000 2.353 83 W HA -0.238 4.422 4.660 -0.000 0.000 0.319 83 W C 2.091 178.705 176.519 0.158 0.000 1.207 83 W CA 1.949 59.382 57.345 0.147 0.000 1.291 83 W CB -0.476 29.066 29.460 0.137 0.000 1.159 83 W HN -0.081 nan 8.180 nan 0.000 0.478 84 V N 1.609 121.878 119.914 0.592 0.000 2.231 84 V HA -0.402 3.718 4.120 -0.000 0.000 0.250 84 V C 2.466 178.660 176.094 0.167 0.000 1.058 84 V CA 2.663 65.243 62.300 0.466 0.000 1.022 84 V CB -2.019 30.002 31.823 0.331 0.000 0.640 84 V HN 0.393 nan 8.190 nan 0.000 0.445 85 A N -0.621 122.257 122.820 0.097 0.000 1.978 85 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 85 A C 2.077 179.591 177.584 -0.117 0.000 1.170 85 A CA 2.045 54.089 52.037 0.013 0.000 0.636 85 A CB -0.468 18.540 19.000 0.013 0.000 0.810 85 A HN 0.709 nan 8.150 nan 0.000 0.448 86 E N -1.975 118.062 120.200 -0.272 0.000 2.479 86 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 86 E C 0.707 176.806 176.600 -0.837 0.000 1.049 86 E CA 0.246 56.334 56.400 -0.520 0.000 0.870 86 E CB 0.123 29.454 29.700 -0.615 0.000 0.944 86 E HN 0.738 nan 8.360 nan 0.000 0.492 87 H N -1.260 117.555 119.070 -0.426 0.000 3.643 87 H HA 0.203 4.759 4.556 -0.000 0.000 0.256 87 H C 0.392 175.613 175.328 -0.178 0.000 1.107 87 H CA 0.326 56.092 56.048 -0.470 0.000 1.175 87 H CB 1.105 30.181 29.762 -1.143 0.000 1.519 87 H HN -0.058 nan 8.280 nan 0.000 0.565 88 T N 0.908 115.496 114.554 0.057 0.000 2.948 88 T HA 0.131 4.481 4.350 -0.000 0.000 0.285 88 T C 0.727 175.525 174.700 0.163 0.000 1.019 88 T CA -0.613 61.615 62.100 0.214 0.000 1.013 88 T CB 1.726 70.819 68.868 0.374 0.000 1.117 88 T HN 0.022 nan 8.240 nan 0.000 0.533 89 D N 0.197 120.716 120.400 0.197 0.000 2.338 89 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 89 D C -0.293 175.711 176.300 -0.494 0.000 1.095 89 D CA 0.754 54.666 54.000 -0.146 0.000 0.888 89 D CB 0.031 40.685 40.800 -0.243 0.000 0.899 89 D HN 0.391 nan 8.370 nan 0.000 0.525 90 Y N -0.425 119.905 120.300 0.049 0.000 2.805 90 Y HA 0.260 4.810 4.550 -0.000 0.000 0.321 90 Y C 1.356 177.279 175.900 0.037 0.000 1.203 90 Y CA -1.084 57.048 58.100 0.054 0.000 1.165 90 Y CB 0.809 39.318 38.460 0.082 0.000 1.371 90 Y HN -0.323 nan 8.280 nan 0.000 0.564 91 D N -0.898 119.622 120.400 0.199 0.000 2.455 91 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 91 D C -0.563 175.809 176.300 0.120 0.000 1.070 91 D CA 0.778 54.843 54.000 0.109 0.000 0.881 91 D CB 0.708 41.547 40.800 0.065 0.000 1.087 91 D HN 0.644 nan 8.370 nan 0.000 0.498 92 D N -0.605 119.886 120.400 0.152 0.000 2.615 92 D HA 0.148 4.788 4.640 -0.000 0.000 0.267 92 D C 1.134 177.507 176.300 0.122 0.000 1.236 92 D CA -0.663 53.411 54.000 0.123 0.000 0.839 92 D CB 1.066 41.917 40.800 0.085 0.000 1.380 92 D HN -0.208 nan 8.370 nan 0.000 0.433 93 I N 0.368 120.995 120.570 0.095 0.000 2.151 93 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 93 I C 2.256 178.400 176.117 0.044 0.000 1.080 93 I CA 1.630 62.967 61.300 0.062 0.000 1.339 93 I CB -0.388 37.639 38.000 0.045 0.000 1.039 93 I HN 0.340 nan 8.210 nan 0.000 0.409 94 S N 0.888 116.622 115.700 0.057 0.000 2.365 94 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 94 S C 2.137 176.797 174.600 0.099 0.000 1.039 94 S CA 1.534 59.774 58.200 0.066 0.000 1.033 94 S CB -1.038 62.195 63.200 0.055 0.000 0.887 94 S HN 0.677 nan 8.310 nan 0.000 0.447 95 G N 1.864 110.737 108.800 0.121 0.000 2.446 95 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 95 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 95 G C 1.367 176.296 174.900 0.048 0.000 1.168 95 G CA 1.100 46.330 45.100 0.216 0.000 0.771 95 G HN 0.388 nan 8.290 nan 0.000 0.551 96 L N 1.584 122.692 121.223 -0.191 0.000 1.955 96 L HA 0.033 4.373 4.340 -0.000 0.000 0.213 96 L C 3.187 179.905 176.870 -0.254 0.000 1.072 96 L CA 2.480 57.009 54.840 -0.518 0.000 0.755 96 L CB -1.132 40.772 42.059 -0.259 0.000 0.888 96 L HN 0.281 nan 8.230 nan 0.000 0.432 97 A N -0.939 121.830 122.820 -0.087 0.000 1.915 97 A HA -0.363 3.957 4.320 -0.000 0.000 0.220 97 A C 2.330 179.915 177.584 0.001 0.000 1.198 97 A CA 2.480 54.500 52.037 -0.029 0.000 0.647 97 A CB -1.459 17.555 19.000 0.023 0.000 0.825 97 A HN 0.607 nan 8.150 nan 0.000 0.456 98 F N 0.705 120.620 119.950 -0.058 0.000 2.102 98 F HA -0.048 4.478 4.527 -0.000 0.000 0.298 98 F C 2.537 178.329 175.800 -0.014 0.000 1.105 98 F CA 1.290 59.281 58.000 -0.015 0.000 1.239 98 F CB -0.552 38.465 39.000 0.027 0.000 0.991 98 F HN 0.250 nan 8.300 nan 0.000 0.474 99 A N 0.465 123.222 122.820 -0.106 0.000 1.930 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 99 A C 2.300 179.771 177.584 -0.187 0.000 1.175 99 A CA 1.601 53.557 52.037 -0.135 0.000 0.627 99 A CB -1.090 17.920 19.000 0.016 0.000 0.815 99 A HN 0.491 nan 8.150 nan 0.000 0.443 100 L N -0.820 120.293 121.223 -0.184 0.000 2.017 100 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 100 L C 2.589 179.366 176.870 -0.155 0.000 1.073 100 L CA 1.224 55.979 54.840 -0.142 0.000 0.745 100 L CB -0.662 41.325 42.059 -0.119 0.000 0.894 100 L HN 0.352 nan 8.230 nan 0.000 0.432 101 L N -0.261 120.852 121.223 -0.184 0.000 2.046 101 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 101 L C 2.602 179.329 176.870 -0.238 0.000 1.077 101 L CA 1.592 56.323 54.840 -0.181 0.000 0.747 101 L CB -0.492 41.471 42.059 -0.160 0.000 0.896 101 L HN 0.352 nan 8.230 nan 0.000 0.432 102 S N -1.283 114.184 115.700 -0.388 0.000 2.607 102 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 102 S C 0.479 174.961 174.600 -0.195 0.000 0.969 102 S CA -0.085 57.899 58.200 -0.361 0.000 0.927 102 S CB -0.309 62.511 63.200 -0.634 0.000 0.772 102 S HN 0.446 nan 8.310 nan 0.000 0.533 103 E N 0.016 120.120 120.200 -0.160 0.000 2.271 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.223 103 E C 0.335 176.908 176.600 -0.045 0.000 1.223 103 E CA 0.554 56.900 56.400 -0.090 0.000 0.704 103 E CB -1.207 28.449 29.700 -0.074 0.000 1.194 103 E HN 0.515 nan 8.360 nan 0.000 0.375 104 E N -0.485 119.697 120.200 -0.029 0.000 2.340 104 E HA 0.129 4.479 4.350 -0.000 0.000 0.198 104 E C 0.485 177.127 176.600 0.069 0.000 0.961 104 E CA 1.137 57.559 56.400 0.036 0.000 0.905 104 E CB 0.886 30.638 29.700 0.087 0.000 0.884 104 E HN 0.228 nan 8.360 nan 0.000 0.491 105 T N -1.617 112.968 114.554 0.053 0.000 2.754 105 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 105 T C -1.413 173.297 174.700 0.018 0.000 1.205 105 T CA -0.265 61.876 62.100 0.068 0.000 1.009 105 T CB 1.222 70.178 68.868 0.146 0.000 1.368 105 T HN 0.078 nan 8.240 nan 0.000 0.509 106 T N 0.599 115.172 114.554 0.031 0.000 2.900 106 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 106 T C 1.560 176.273 174.700 0.021 0.000 1.044 106 T CA -0.866 61.239 62.100 0.008 0.000 0.995 106 T CB 1.136 70.015 68.868 0.017 0.000 1.072 106 T HN 0.474 nan 8.240 nan 0.000 0.473 107 L N 0.704 121.927 121.223 0.001 0.000 2.034 107 L HA -0.187 4.152 4.340 -0.000 0.000 0.217 107 L C 3.086 179.983 176.870 0.045 0.000 1.077 107 L CA 2.086 56.933 54.840 0.013 0.000 0.769 107 L CB -0.604 41.447 42.059 -0.013 0.000 0.890 107 L HN 0.794 nan 8.230 nan 0.000 0.435 108 R N 0.327 120.851 120.500 0.039 0.000 2.096 108 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 108 R C 2.170 178.511 176.300 0.069 0.000 1.139 108 R CA 1.879 58.010 56.100 0.052 0.000 0.952 108 R CB -0.201 30.127 30.300 0.047 0.000 0.854 108 R HN 0.429 nan 8.270 nan 0.000 0.436 109 E N -0.225 120.018 120.200 0.071 0.000 2.153 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 109 E C 1.262 177.929 176.600 0.112 0.000 0.988 109 E CA 0.764 57.215 56.400 0.084 0.000 0.811 109 E CB 0.113 29.864 29.700 0.086 0.000 0.746 109 E HN 0.413 nan 8.360 nan 0.000 0.466 110 Q N -0.458 119.420 119.800 0.130 0.000 2.228 110 Q HA 0.114 4.454 4.340 -0.000 0.000 0.211 110 Q C 0.780 176.911 176.000 0.218 0.000 0.890 110 Q CA 0.440 56.353 55.803 0.184 0.000 0.953 110 Q CB 0.807 29.665 28.738 0.199 0.000 1.053 110 Q HN 0.394 nan 8.270 nan 0.000 0.471 111 G N 0.898 109.798 108.800 0.167 0.000 2.179 111 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 111 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 111 G C -0.050 174.971 174.900 0.202 0.000 1.010 111 G CA 0.206 45.415 45.100 0.182 0.000 0.736 111 G HN 0.334 nan 8.290 nan 0.000 0.513 112 L N 0.191 121.491 121.223 0.129 0.000 2.334 112 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 112 L C 1.054 177.924 176.870 0.001 0.000 1.020 112 L CA -0.814 54.044 54.840 0.029 0.000 0.812 112 L CB 1.900 43.953 42.059 -0.010 0.000 1.264 112 L HN 0.176 nan 8.230 nan 0.000 0.439 113 S N 1.936 117.611 115.700 -0.041 0.000 2.516 113 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 113 S C -1.549 173.037 174.600 -0.024 0.000 1.286 113 S CA -1.038 57.145 58.200 -0.028 0.000 1.066 113 S CB 0.809 63.978 63.200 -0.052 0.000 0.884 113 S HN 0.371 nan 8.310 nan 0.000 0.491 114 P HA -0.060 nan 4.420 nan 0.000 0.218 114 P C 0.086 177.384 177.300 -0.002 0.000 1.146 114 P CA 1.190 64.297 63.100 0.011 0.000 0.820 114 P CB -0.028 31.698 31.700 0.043 0.000 0.778 115 T N -0.425 114.123 114.554 -0.009 0.000 2.945 115 T HA 0.533 4.883 4.350 -0.000 0.000 0.286 115 T C -0.101 174.533 174.700 -0.109 0.000 1.025 115 T CA -0.604 61.472 62.100 -0.039 0.000 1.039 115 T CB 1.120 69.979 68.868 -0.015 0.000 1.068 115 T HN -0.210 nan 8.240 nan 0.000 0.497 116 L N 2.399 123.545 121.223 -0.129 0.000 2.353 116 L HA 0.427 4.767 4.340 -0.000 0.000 0.270 116 L C 0.353 177.099 176.870 -0.207 0.000 1.003 116 L CA -0.702 54.054 54.840 -0.139 0.000 0.862 116 L CB 0.913 42.923 42.059 -0.082 0.000 1.221 116 L HN 0.441 nan 8.230 nan 0.000 0.430 117 R N 4.037 124.350 120.500 -0.313 0.000 2.605 117 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 117 R C -0.217 176.027 176.300 -0.094 0.000 1.418 117 R CA -0.122 55.749 56.100 -0.382 0.000 1.102 117 R CB -0.180 29.903 30.300 -0.362 0.000 1.131 117 R HN 0.522 nan 8.270 nan 0.000 0.554 118 L N 1.062 122.278 121.223 -0.010 0.000 2.475 118 L HA 0.201 4.541 4.340 -0.000 0.000 0.250 118 L C 0.753 177.688 176.870 0.109 0.000 1.224 118 L CA -0.387 54.483 54.840 0.051 0.000 0.821 118 L CB 0.124 42.217 42.059 0.057 0.000 1.141 118 L HN 0.520 nan 8.230 nan 0.000 0.494 119 H N -0.226 118.846 119.070 0.003 0.000 2.533 119 H HA 0.360 4.916 4.556 -0.000 0.000 0.343 119 H C -2.451 172.875 175.328 -0.002 0.000 1.160 119 H CA -1.982 54.066 56.048 0.000 0.000 1.218 119 H CB 1.966 31.722 29.762 -0.011 0.000 1.566 119 H HN 0.243 nan 8.280 nan 0.000 0.522 120 P HA -0.044 nan 4.420 nan 0.000 0.264 120 P C -2.570 174.801 177.300 0.119 0.000 1.179 120 P CA -0.605 62.450 63.100 -0.076 0.000 0.763 120 P CB 0.058 31.618 31.700 -0.233 0.000 0.806 121 P HA 0.001 nan 4.420 nan 0.000 0.264 121 P C -0.408 176.918 177.300 0.043 0.000 1.236 121 P CA 0.351 63.475 63.100 0.040 0.000 0.811 121 P CB 0.357 32.060 31.700 0.005 0.000 0.840 122 R N 2.843 123.383 120.500 0.068 0.000 2.480 122 R HA 0.249 4.589 4.340 -0.000 0.000 0.303 122 R C 1.559 177.876 176.300 0.028 0.000 0.985 122 R CA 0.830 56.959 56.100 0.047 0.000 1.051 122 R CB -0.556 29.756 30.300 0.020 0.000 0.935 122 R HN 0.796 nan 8.270 nan 0.000 0.410 123 G N 1.490 110.303 108.800 0.022 0.000 2.176 123 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 123 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 123 G C 0.549 175.462 174.900 0.021 0.000 0.979 123 G CA -0.020 45.092 45.100 0.020 0.000 0.641 123 G HN 1.234 nan 8.290 nan 0.000 0.530 124 G N -0.730 108.073 108.800 0.005 0.000 2.819 124 G HA2 0.236 4.196 3.960 -0.000 0.000 0.682 124 G HA3 0.236 4.196 3.960 -0.000 0.000 0.682 124 G C -0.066 174.872 174.900 0.065 0.000 1.481 124 G CA 0.503 45.591 45.100 -0.019 0.000 0.904 124 G HN 2.180 nan 8.290 nan 0.000 0.563 125 H N -1.207 117.882 119.070 0.032 0.000 2.580 125 H HA 0.665 5.221 4.556 -0.000 0.000 0.324 125 H C -0.308 175.042 175.328 0.036 0.000 1.436 125 H CA -0.412 55.659 56.048 0.038 0.000 1.464 125 H CB 1.514 31.301 29.762 0.042 0.000 1.752 125 H HN 0.318 nan 8.280 nan 0.000 0.726 126 D N 0.352 120.832 120.400 0.132 0.000 2.676 126 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 126 D C 0.576 176.837 176.300 -0.066 0.000 1.213 126 D CA 0.839 54.857 54.000 0.030 0.000 0.835 126 D CB -0.352 40.452 40.800 0.006 0.000 1.009 126 D HN 0.844 nan 8.370 nan 0.000 0.479 127 G N 0.362 109.077 108.800 -0.141 0.000 2.728 127 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 127 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 127 G C 0.427 175.146 174.900 -0.302 0.000 1.337 127 G CA -0.290 44.716 45.100 -0.156 0.000 0.861 127 G HN 0.373 nan 8.290 nan 0.000 0.597 128 V N -1.812 117.984 119.914 -0.198 0.000 3.099 128 V HA 0.551 4.671 4.120 -0.000 0.000 0.356 128 V C 1.101 177.101 176.094 -0.157 0.000 1.364 128 V CA 0.713 62.909 62.300 -0.172 0.000 1.229 128 V CB 0.126 31.898 31.823 -0.086 0.000 1.227 128 V HN 0.676 nan 8.190 nan 0.000 0.493 129 K N -0.251 120.047 120.400 -0.170 0.000 2.402 129 K HA 0.387 4.707 4.320 -0.000 0.000 0.204 129 K C -0.345 175.872 176.600 -0.638 0.000 1.056 129 K CA -0.204 55.887 56.287 -0.327 0.000 1.069 129 K CB 0.521 32.858 32.500 -0.273 0.000 0.888 129 K HN 0.563 nan 8.250 nan 0.000 0.546 130 H N 0.006 119.019 119.070 -0.096 0.000 3.012 130 H HA 0.271 4.827 4.556 -0.000 0.000 0.367 130 H C -2.804 172.466 175.328 -0.095 0.000 1.211 130 H CA -1.871 54.126 56.048 -0.086 0.000 1.139 130 H CB 2.314 32.032 29.762 -0.073 0.000 1.838 130 H HN -0.118 nan 8.280 nan 0.000 0.550 131 P HA 0.082 nan 4.420 nan 0.000 0.281 131 P C 0.993 178.255 177.300 -0.063 0.000 1.264 131 P CA -0.428 62.658 63.100 -0.024 0.000 0.824 131 P CB 1.818 33.505 31.700 -0.023 0.000 1.092 132 V N 1.961 121.786 119.914 -0.148 0.000 2.233 132 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 132 V C 2.505 178.503 176.094 -0.159 0.000 1.063 132 V CA 2.383 64.539 62.300 -0.241 0.000 1.032 132 V CB -1.306 30.262 31.823 -0.424 0.000 0.645 132 V HN 0.653 nan 8.190 nan 0.000 0.446 133 K N -0.501 119.824 120.400 -0.124 0.000 2.211 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 133 K C 1.757 178.313 176.600 -0.073 0.000 1.047 133 K CA 1.453 57.686 56.287 -0.090 0.000 0.935 133 K CB -0.169 32.291 32.500 -0.067 0.000 0.728 133 K HN 0.585 nan 8.250 nan 0.000 0.452 134 E N -0.651 119.512 120.200 -0.062 0.000 2.465 134 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 134 E C 0.589 177.120 176.600 -0.115 0.000 1.053 134 E CA 0.170 56.526 56.400 -0.074 0.000 0.869 134 E CB 0.671 30.358 29.700 -0.022 0.000 0.977 134 E HN 0.487 nan 8.360 nan 0.000 0.483 135 G N 0.900 109.644 108.800 -0.093 0.000 2.176 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G C 0.575 175.438 174.900 -0.062 0.000 0.986 135 G CA -0.197 44.849 45.100 -0.090 0.000 0.643 135 G HN 0.482 nan 8.290 nan 0.000 0.522 136 G N -1.006 107.776 108.800 -0.029 0.000 2.508 136 G HA2 0.498 4.458 3.960 -0.000 0.000 0.278 136 G HA3 0.498 4.458 3.960 -0.000 0.000 0.278 136 G C 0.501 175.365 174.900 -0.060 0.000 1.389 136 G CA 0.756 45.855 45.100 -0.001 0.000 1.050 136 G HN 0.557 nan 8.290 nan 0.000 0.522 137 Q N -1.693 118.063 119.800 -0.074 0.000 2.164 137 Q HA 0.320 4.660 4.340 -0.000 0.000 0.226 137 Q C 0.204 176.265 176.000 0.103 0.000 0.813 137 Q CA -0.088 55.711 55.803 -0.007 0.000 0.978 137 Q CB 0.081 28.742 28.738 -0.130 0.000 1.149 137 Q HN 0.418 nan 8.270 nan 0.000 0.489 138 L N -0.064 121.169 121.223 0.016 0.000 2.399 138 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 138 L C 0.898 177.806 176.870 0.062 0.000 1.114 138 L CA -0.038 54.826 54.840 0.040 0.000 0.804 138 L CB 1.001 43.034 42.059 -0.043 0.000 1.146 138 L HN 0.300 nan 8.230 nan 0.000 0.451 139 G N 1.458 110.325 108.800 0.113 0.000 2.587 139 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.212 139 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.212 139 G C -0.640 174.093 174.900 -0.279 0.000 1.327 139 G CA -0.478 44.666 45.100 0.074 0.000 0.898 139 G HN 0.726 nan 8.290 nan 0.000 0.551 140 K N 0.441 120.456 120.400 -0.642 0.000 2.382 140 K HA 0.420 4.740 4.320 -0.000 0.000 0.275 140 K C 0.052 176.370 176.600 -0.471 0.000 1.009 140 K CA -0.099 55.474 56.287 -1.191 0.000 0.970 140 K CB 0.078 32.173 32.500 -0.675 0.000 0.934 140 K HN 0.607 nan 8.250 nan 0.000 0.479 141 H N 1.312 120.014 119.070 -0.613 0.000 2.797 141 H HA 0.111 4.667 4.556 -0.000 0.000 0.372 141 H C -0.762 174.443 175.328 -0.206 0.000 1.168 141 H CA -1.059 54.801 56.048 -0.314 0.000 1.163 141 H CB 1.784 31.400 29.762 -0.244 0.000 1.778 141 H HN 0.671 nan 8.280 nan 0.000 0.551 142 D N 0.232 120.614 120.400 -0.030 0.000 2.368 142 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 142 D C 0.897 177.208 176.300 0.019 0.000 1.169 142 D CA 0.302 54.292 54.000 -0.017 0.000 0.906 142 D CB 1.362 42.147 40.800 -0.026 0.000 1.187 142 D HN 0.480 nan 8.370 nan 0.000 0.435 143 T N 0.972 115.540 114.554 0.022 0.000 2.746 143 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 143 T C 1.633 176.350 174.700 0.029 0.000 1.039 143 T CA 1.282 63.402 62.100 0.033 0.000 1.142 143 T CB -0.049 68.842 68.868 0.037 0.000 0.866 143 T HN 0.514 nan 8.240 nan 0.000 0.444 144 E N 0.445 120.659 120.200 0.023 0.000 2.072 144 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 144 E C 2.435 179.054 176.600 0.031 0.000 0.985 144 E CA 1.114 57.526 56.400 0.022 0.000 0.801 144 E CB -0.416 29.292 29.700 0.013 0.000 0.750 144 E HN 0.505 nan 8.360 nan 0.000 0.452 145 G N 1.682 110.506 108.800 0.041 0.000 2.421 145 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 145 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 145 G C 1.597 176.574 174.900 0.128 0.000 1.171 145 G CA 0.490 45.643 45.100 0.088 0.000 0.775 145 G HN 0.248 nan 8.290 nan 0.000 0.543 146 I N 1.526 122.146 120.570 0.084 0.000 2.361 146 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 146 I C 1.973 178.086 176.117 -0.006 0.000 1.133 146 I CA 1.251 62.542 61.300 -0.014 0.000 1.413 146 I CB -0.490 37.491 38.000 -0.032 0.000 1.073 146 I HN 0.132 nan 8.210 nan 0.000 0.424 147 D N 0.490 120.900 120.400 0.017 0.000 2.123 147 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 147 D C 1.743 178.053 176.300 0.017 0.000 0.976 147 D CA 0.924 54.933 54.000 0.014 0.000 0.831 147 D CB -0.192 40.619 40.800 0.018 0.000 0.974 147 D HN 0.328 nan 8.370 nan 0.000 0.469 148 D N 0.652 121.069 120.400 0.028 0.000 2.106 148 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 148 D C 2.234 178.554 176.300 0.033 0.000 0.997 148 D CA 0.566 54.585 54.000 0.032 0.000 0.834 148 D CB -0.275 40.552 40.800 0.045 0.000 0.956 148 D HN 0.115 nan 8.370 nan 0.000 0.448 149 L N 1.038 122.281 121.223 0.034 0.000 1.970 149 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 149 L C 2.442 179.323 176.870 0.017 0.000 1.071 149 L CA 1.453 56.310 54.840 0.028 0.000 0.751 149 L CB -0.790 41.259 42.059 -0.016 0.000 0.889 149 L HN 0.019 nan 8.230 nan 0.000 0.432 150 L N -0.839 120.384 121.223 0.000 0.000 2.042 150 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 150 L C 2.485 179.359 176.870 0.007 0.000 1.076 150 L CA 1.562 56.404 54.840 0.002 0.000 0.749 150 L CB -0.623 41.433 42.059 -0.005 0.000 0.893 150 L HN 0.336 nan 8.230 nan 0.000 0.432 151 E N -0.119 120.085 120.200 0.006 0.000 2.204 151 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 151 E C 2.181 178.782 176.600 0.002 0.000 0.990 151 E CA 1.049 57.450 56.400 0.002 0.000 0.821 151 E CB -0.062 29.641 29.700 0.004 0.000 0.750 151 E HN 0.490 nan 8.360 nan 0.000 0.477 152 A N 0.057 122.886 122.820 0.014 0.000 2.072 152 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 152 A C 1.716 179.321 177.584 0.034 0.000 1.156 152 A CA 0.592 52.642 52.037 0.021 0.000 0.701 152 A CB 0.055 19.076 19.000 0.035 0.000 0.816 152 A HN 0.139 nan 8.150 nan 0.000 0.458 153 M N -0.150 119.474 119.600 0.040 0.000 2.549 153 M HA 0.162 4.642 4.480 -0.000 0.000 0.273 153 M C 0.838 177.165 176.300 0.044 0.000 1.213 153 M CA -0.242 55.102 55.300 0.072 0.000 0.976 153 M CB -0.156 32.484 32.600 0.067 0.000 1.457 153 M HN 0.388 nan 8.290 nan 0.000 0.485 154 R N 0.000 120.499 120.500 -0.002 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 154 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535