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 3ls6_1_A DATA FIRST_RESID 7 DATA SEQUENCE SSFGTPFERV ELALDALREG RGVMVLDDED RENEGDMIFP AETMTVEQMA DATA SEQUENCE LTIRHGSGIV CLCITEDRRK QLDLPMMVEN NTSAYGTGFT VTIEAAEGVT DATA SEQUENCE TGVSAADRVT TVRAAIKDGA KPSDLNRPGH VFPLRAQAGG VLTRGGHTEA DATA SEQUENCE TIDLMTLAGF KPAGVLCELT NDDGTMARAP ECIAFAGQHN MAVVTIEDLV DATA SEQUENCE AYRQA 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.634 174.600 0.056 0.000 1.055 7 S CA 0.000 58.226 58.200 0.043 0.000 1.107 7 S CB 0.000 63.222 63.200 0.036 0.000 0.593 8 S N 2.649 118.394 115.700 0.075 0.000 2.556 8 S HA 0.909 5.384 4.470 0.007 0.000 0.271 8 S C -1.255 173.445 174.600 0.166 0.000 1.135 8 S CA -0.836 57.419 58.200 0.092 0.000 0.858 8 S CB 1.910 65.135 63.200 0.042 0.000 1.114 8 S HN 0.694 nan 8.310 nan 0.000 0.468 9 F N 0.730 120.684 119.950 0.007 0.000 2.601 9 F HA 0.743 5.274 4.527 0.007 0.000 0.309 9 F C 0.342 176.153 175.800 0.018 0.000 1.089 9 F CA 1.166 59.174 58.000 0.012 0.000 0.940 9 F CB 1.501 40.508 39.000 0.012 0.000 1.273 9 F HN 1.488 nan 8.300 nan 0.000 0.450 10 G N 2.290 110.555 108.800 -0.892 0.000 2.760 10 G HA2 0.100 4.064 3.960 0.007 0.000 0.246 10 G HA3 0.100 4.064 3.960 0.007 0.000 0.246 10 G C -0.536 174.236 174.900 -0.214 0.000 1.359 10 G CA -0.515 44.260 45.100 -0.542 0.000 0.861 10 G HN 1.362 nan 8.290 nan 0.000 0.541 11 T N -0.980 113.529 114.554 -0.074 0.000 2.874 11 T HA 0.688 5.042 4.350 0.007 0.000 0.281 11 T C -0.615 174.089 174.700 0.008 0.000 0.994 11 T CA -0.521 61.595 62.100 0.026 0.000 1.015 11 T CB 2.020 71.007 68.868 0.198 0.000 1.028 11 T HN 0.472 nan 8.240 nan 0.000 0.523 12 P HA -0.132 nan 4.420 nan 0.000 0.216 12 P C 1.281 178.461 177.300 -0.199 0.000 1.153 12 P CA 1.404 64.359 63.100 -0.241 0.000 0.858 12 P CB -0.226 31.179 31.700 -0.492 0.000 0.789 13 F N 0.568 120.586 119.950 0.113 0.000 2.134 13 F HA -0.108 4.423 4.527 0.006 0.000 0.299 13 F C 2.781 178.667 175.800 0.144 0.000 1.097 13 F CA 1.366 59.496 58.000 0.217 0.000 1.264 13 F CB -1.305 37.795 39.000 0.167 0.000 1.001 13 F HN 0.005 nan 8.300 nan 0.000 0.479 14 E N 0.547 120.901 120.200 0.257 0.000 2.106 14 E HA -0.182 4.172 4.350 0.007 0.000 0.192 14 E C 2.371 179.025 176.600 0.090 0.000 0.984 14 E CA 0.880 57.376 56.400 0.159 0.000 0.806 14 E CB 0.008 29.791 29.700 0.137 0.000 0.750 14 E HN 0.333 nan 8.360 nan 0.000 0.458 15 R N -0.008 120.522 120.500 0.050 0.000 2.091 15 R HA -0.133 4.211 4.340 0.007 0.000 0.238 15 R C 2.444 178.720 176.300 -0.041 0.000 1.136 15 R CA 1.447 57.552 56.100 0.008 0.000 0.959 15 R CB -0.311 29.982 30.300 -0.012 0.000 0.856 15 R HN 0.135 nan 8.270 nan 0.000 0.437 16 V N 1.516 121.374 119.914 -0.093 0.000 2.295 16 V HA -0.228 3.897 4.120 0.007 0.000 0.246 16 V C 2.261 178.243 176.094 -0.188 0.000 1.049 16 V CA 1.770 63.929 62.300 -0.235 0.000 1.024 16 V CB -0.421 31.071 31.823 -0.551 0.000 0.648 16 V HN 0.304 nan 8.190 nan 0.000 0.447 17 E N -0.163 119.996 120.200 -0.069 0.000 2.077 17 E HA -0.190 4.164 4.350 0.007 0.000 0.193 17 E C 2.210 178.814 176.600 0.008 0.000 0.989 17 E CA 0.982 57.384 56.400 0.003 0.000 0.800 17 E CB -0.356 29.404 29.700 0.100 0.000 0.746 17 E HN 0.332 nan 8.360 nan 0.000 0.452 18 L N 0.931 122.164 121.223 0.017 0.000 2.042 18 L HA -0.138 4.207 4.340 0.007 0.000 0.210 18 L C 2.400 179.270 176.870 0.000 0.000 1.076 18 L CA 1.759 56.611 54.840 0.020 0.000 0.749 18 L CB -1.455 40.623 42.059 0.031 0.000 0.893 18 L HN 0.037 nan 8.230 nan 0.000 0.432 19 A N -0.820 121.984 122.820 -0.027 0.000 1.902 19 A HA -0.155 4.170 4.320 0.007 0.000 0.217 19 A C 2.318 179.891 177.584 -0.019 0.000 1.181 19 A CA 1.448 53.462 52.037 -0.038 0.000 0.623 19 A CB -0.641 18.318 19.000 -0.068 0.000 0.818 19 A HN 0.403 nan 8.150 nan 0.000 0.443 20 L N -0.473 120.736 121.223 -0.024 0.000 2.012 20 L HA -0.216 4.128 4.340 0.007 0.000 0.210 20 L C 2.171 179.075 176.870 0.056 0.000 1.073 20 L CA 1.569 56.420 54.840 0.019 0.000 0.748 20 L CB -0.893 41.163 42.059 -0.004 0.000 0.891 20 L HN 0.289 nan 8.230 nan 0.000 0.431 21 D N 0.424 120.847 120.400 0.038 0.000 2.104 21 D HA -0.182 4.463 4.640 0.007 0.000 0.194 21 D C 2.253 178.589 176.300 0.060 0.000 0.994 21 D CA 1.648 55.676 54.000 0.048 0.000 0.830 21 D CB -0.086 40.736 40.800 0.036 0.000 0.959 21 D HN 0.325 nan 8.370 nan 0.000 0.452 22 A N 0.733 123.578 122.820 0.041 0.000 1.908 22 A HA -0.156 4.168 4.320 0.007 0.000 0.218 22 A C 2.452 180.072 177.584 0.060 0.000 1.181 22 A CA 1.057 53.115 52.037 0.035 0.000 0.627 22 A CB -0.822 18.177 19.000 -0.002 0.000 0.818 22 A HN 0.221 nan 8.150 nan 0.000 0.445 23 L N -1.233 120.037 121.223 0.078 0.000 2.017 23 L HA -0.190 4.154 4.340 0.007 0.000 0.208 23 L C 2.873 179.925 176.870 0.303 0.000 1.073 23 L CA 1.520 56.432 54.840 0.120 0.000 0.745 23 L CB -0.489 41.654 42.059 0.140 0.000 0.894 23 L HN 0.356 nan 8.230 nan 0.000 0.432 24 R N 0.076 120.785 120.500 0.348 0.000 2.120 24 R HA -0.153 4.191 4.340 0.007 0.000 0.234 24 R C 1.804 178.236 176.300 0.219 0.000 1.123 24 R CA 1.123 57.416 56.100 0.322 0.000 0.975 24 R CB -0.178 30.189 30.300 0.111 0.000 0.866 24 R HN 0.465 nan 8.270 nan 0.000 0.446 25 E N -0.597 119.691 120.200 0.147 0.000 2.502 25 E HA 0.028 4.382 4.350 0.007 0.000 0.194 25 E C 0.636 177.301 176.600 0.108 0.000 1.062 25 E CA 0.323 56.785 56.400 0.104 0.000 0.867 25 E CB 0.467 30.210 29.700 0.071 0.000 0.888 25 E HN 0.519 nan 8.360 nan 0.000 0.510 26 G N 1.944 110.823 108.800 0.132 0.000 2.137 26 G HA2 -0.301 3.663 3.960 0.007 0.000 0.237 26 G HA3 -0.301 3.663 3.960 0.007 0.000 0.237 26 G C 0.074 175.056 174.900 0.136 0.000 1.002 26 G CA -0.003 45.170 45.100 0.122 0.000 0.702 26 G HN 0.129 nan 8.290 nan 0.000 0.515 27 R N -0.262 120.303 120.500 0.108 0.000 2.596 27 R HA 0.609 4.953 4.340 0.007 0.000 0.267 27 R C 1.043 177.360 176.300 0.029 0.000 1.026 27 R CA -0.143 56.018 56.100 0.102 0.000 1.087 27 R CB 0.920 31.251 30.300 0.051 0.000 1.132 27 R HN 0.250 nan 8.270 nan 0.000 0.531 28 G N 0.102 108.860 108.800 -0.069 0.000 2.562 28 G HA2 0.407 4.371 3.960 0.007 0.000 0.275 28 G HA3 0.407 4.371 3.960 0.007 0.000 0.275 28 G C -0.807 173.867 174.900 -0.377 0.000 1.196 28 G CA -0.423 44.276 45.100 -0.669 0.000 0.908 28 G HN 0.247 nan 8.290 nan 0.000 0.524 29 V N 0.811 120.466 119.914 -0.432 0.000 2.680 29 V HA 0.462 4.586 4.120 0.007 0.000 0.309 29 V C -0.270 175.706 176.094 -0.196 0.000 1.052 29 V CA -0.724 61.442 62.300 -0.223 0.000 0.908 29 V CB 1.866 33.592 31.823 -0.162 0.000 1.001 29 V HN 0.763 nan 8.190 nan 0.000 0.431 30 M N 5.997 125.539 119.600 -0.096 0.000 2.061 30 M HA 0.530 5.014 4.480 0.007 0.000 0.346 30 M C -1.181 175.102 176.300 -0.029 0.000 1.112 30 M CA -0.010 55.260 55.300 -0.050 0.000 1.021 30 M CB 0.996 33.605 32.600 0.014 0.000 1.530 30 M HN 0.344 nan 8.290 nan 0.000 0.437 31 V N 7.264 127.171 119.914 -0.012 0.000 2.347 31 V HA 0.439 4.564 4.120 0.007 0.000 0.280 31 V C -0.324 175.854 176.094 0.139 0.000 1.021 31 V CA -0.637 61.694 62.300 0.051 0.000 0.847 31 V CB 1.212 33.096 31.823 0.102 0.000 0.990 31 V HN 0.769 nan 8.190 nan 0.000 0.444 32 L N 5.760 127.028 121.223 0.076 0.000 2.282 32 L HA 0.500 4.844 4.340 0.007 0.000 0.288 32 L C 0.329 177.196 176.870 -0.005 0.000 1.033 32 L CA -0.529 54.361 54.840 0.084 0.000 0.807 32 L CB 1.418 43.492 42.059 0.025 0.000 1.209 32 L HN 0.730 nan 8.230 nan 0.000 0.423 33 D N 1.704 122.066 120.400 -0.062 0.000 2.478 33 D HA 0.046 4.690 4.640 0.007 0.000 0.269 33 D C -0.271 175.966 176.300 -0.106 0.000 1.232 33 D CA -0.557 53.300 54.000 -0.238 0.000 1.059 33 D CB 0.683 41.172 40.800 -0.517 0.000 1.104 33 D HN 0.341 nan 8.370 nan 0.000 0.566 34 D N -0.462 119.879 120.400 -0.098 0.000 2.455 34 D HA -0.096 4.548 4.640 0.007 0.000 0.241 34 D C 0.916 177.201 176.300 -0.024 0.000 1.138 34 D CA 0.191 54.163 54.000 -0.047 0.000 0.877 34 D CB 0.900 41.680 40.800 -0.033 0.000 1.187 34 D HN 0.527 nan 8.370 nan 0.000 0.451 35 E N 2.120 122.313 120.200 -0.012 0.000 2.219 35 E HA -0.205 4.149 4.350 0.007 0.000 0.198 35 E C 0.395 177.002 176.600 0.013 0.000 0.998 35 E CA 1.128 57.528 56.400 -0.000 0.000 0.818 35 E CB 0.304 30.004 29.700 0.001 0.000 0.741 35 E HN 0.451 nan 8.360 nan 0.000 0.477 36 D N -0.676 119.734 120.400 0.016 0.000 2.339 36 D HA 0.005 4.649 4.640 0.007 0.000 0.217 36 D C 1.273 177.615 176.300 0.069 0.000 1.050 36 D CA 0.130 54.151 54.000 0.035 0.000 0.856 36 D CB 0.301 41.115 40.800 0.024 0.000 0.922 36 D HN 0.164 nan 8.370 nan 0.000 0.518 37 R N 0.872 121.411 120.500 0.065 0.000 1.728 37 R HA 0.116 4.460 4.340 0.007 0.000 0.126 37 R C 1.410 177.769 176.300 0.098 0.000 2.075 37 R CA -0.028 56.155 56.100 0.138 0.000 1.805 37 R CB 0.423 30.758 30.300 0.058 0.000 1.352 37 R HN -0.187 nan 8.270 nan 0.000 0.493 38 E N 0.618 120.743 120.200 -0.125 0.000 2.299 38 E HA -0.044 4.310 4.350 0.007 0.000 0.193 38 E C -0.206 176.355 176.600 -0.065 0.000 0.998 38 E CA 0.172 56.440 56.400 -0.220 0.000 0.851 38 E CB 0.062 29.571 29.700 -0.318 0.000 0.795 38 E HN 0.499 nan 8.360 nan 0.000 0.492 39 N N 1.227 119.911 118.700 -0.026 0.000 2.740 39 N HA -0.202 4.542 4.740 0.007 0.000 0.248 39 N C -1.187 174.322 175.510 -0.002 0.000 1.062 39 N CA 0.164 53.211 53.050 -0.006 0.000 0.704 39 N CB -0.369 38.119 38.487 0.002 0.000 0.968 39 N HN 0.220 nan 8.380 nan 0.000 0.547 40 E N -0.817 119.401 120.200 0.030 0.000 2.288 40 E HA 0.552 4.906 4.350 0.007 0.000 0.268 40 E C 0.021 176.654 176.600 0.055 0.000 0.885 40 E CA -0.709 55.699 56.400 0.013 0.000 0.767 40 E CB 1.829 31.513 29.700 -0.027 0.000 1.220 40 E HN 0.294 nan 8.360 nan 0.000 0.427 41 G N 1.706 110.471 108.800 -0.058 0.000 2.368 41 G HA2 0.385 4.349 3.960 0.007 0.000 0.320 41 G HA3 0.385 4.349 3.960 0.007 0.000 0.320 41 G C -0.992 173.763 174.900 -0.242 0.000 1.158 41 G CA -0.424 44.630 45.100 -0.076 0.000 0.912 41 G HN 0.313 nan 8.290 nan 0.000 0.456 42 D N 1.905 122.099 120.400 -0.344 0.000 2.217 42 D HA 0.366 5.010 4.640 0.007 0.000 0.243 42 D C 0.414 176.600 176.300 -0.189 0.000 1.054 42 D CA -0.139 53.643 54.000 -0.363 0.000 0.838 42 D CB 1.708 42.170 40.800 -0.563 0.000 1.162 42 D HN 0.217 nan 8.370 nan 0.000 0.472 43 M N 2.575 122.092 119.600 -0.138 0.000 2.200 43 M HA 0.340 4.825 4.480 0.007 0.000 0.355 43 M C 0.082 176.303 176.300 -0.131 0.000 1.283 43 M CA -0.069 55.169 55.300 -0.105 0.000 1.124 43 M CB 0.424 33.065 32.600 0.068 0.000 1.625 43 M HN 0.363 nan 8.290 nan 0.000 0.463 44 I N -0.391 119.972 120.570 -0.344 0.000 2.730 44 I HA 0.793 4.967 4.170 0.007 0.000 0.298 44 I C -1.695 174.072 176.117 -0.583 0.000 1.089 44 I CA -0.748 60.398 61.300 -0.258 0.000 1.041 44 I CB 2.018 39.935 38.000 -0.137 0.000 1.235 44 I HN 0.486 nan 8.210 nan 0.000 0.423 45 F N 2.888 122.802 119.950 -0.060 0.000 2.613 45 F HA 0.658 5.188 4.527 0.006 0.000 0.310 45 F C -2.575 173.129 175.800 -0.161 0.000 1.085 45 F CA -2.389 55.552 58.000 -0.097 0.000 0.945 45 F CB 1.887 40.844 39.000 -0.070 0.000 1.298 45 F HN 0.247 nan 8.300 nan 0.000 0.455 46 P HA 0.143 nan 4.420 nan 0.000 0.268 46 P C 0.011 177.225 177.300 -0.143 0.000 1.204 46 P CA 0.136 63.046 63.100 -0.316 0.000 0.768 46 P CB 0.993 32.146 31.700 -0.912 0.000 0.842 47 A N 3.642 126.408 122.820 -0.091 0.000 1.972 47 A HA -0.221 4.103 4.320 0.007 0.000 0.219 47 A C 1.864 179.425 177.584 -0.039 0.000 1.169 47 A CA 1.562 53.578 52.037 -0.036 0.000 0.635 47 A CB -1.028 17.966 19.000 -0.010 0.000 0.810 47 A HN 0.594 nan 8.150 nan 0.000 0.446 48 E N -0.851 119.316 120.200 -0.055 0.000 2.110 48 E HA -0.144 4.210 4.350 0.007 0.000 0.193 48 E C 1.892 178.490 176.600 -0.004 0.000 0.988 48 E CA 1.732 58.132 56.400 -0.000 0.000 0.804 48 E CB -0.140 29.611 29.700 0.084 0.000 0.745 48 E HN 0.836 nan 8.360 nan 0.000 0.458 49 T N -2.475 112.047 114.554 -0.053 0.000 3.003 49 T HA 0.203 4.557 4.350 0.007 0.000 0.261 49 T C 0.691 175.375 174.700 -0.027 0.000 1.003 49 T CA -0.438 61.654 62.100 -0.014 0.000 0.917 49 T CB 0.082 68.955 68.868 0.009 0.000 1.084 49 T HN -0.060 nan 8.240 nan 0.000 0.522 50 M N 4.468 124.037 119.600 -0.051 0.000 2.260 50 M HA 0.181 4.666 4.480 0.007 0.000 0.348 50 M C 0.349 176.572 176.300 -0.127 0.000 1.342 50 M CA 0.270 55.501 55.300 -0.115 0.000 1.040 50 M CB 0.565 33.079 32.600 -0.143 0.000 1.810 50 M HN 0.463 nan 8.290 nan 0.000 0.453 51 T N 1.406 115.862 114.554 -0.163 0.000 2.881 51 T HA 0.310 4.664 4.350 0.007 0.000 0.278 51 T C 1.092 175.711 174.700 -0.135 0.000 0.982 51 T CA -1.124 60.907 62.100 -0.115 0.000 0.989 51 T CB 1.167 69.986 68.868 -0.083 0.000 1.058 51 T HN 0.543 nan 8.240 nan 0.000 0.529 52 V N 0.807 120.668 119.914 -0.089 0.000 2.343 52 V HA -0.135 3.990 4.120 0.007 0.000 0.247 52 V C 2.813 178.855 176.094 -0.088 0.000 1.051 52 V CA 2.310 64.561 62.300 -0.081 0.000 1.036 52 V CB -1.100 30.691 31.823 -0.054 0.000 0.654 52 V HN 1.073 nan 8.190 nan 0.000 0.451 53 E N -0.084 120.070 120.200 -0.077 0.000 2.110 53 E HA -0.284 4.070 4.350 0.007 0.000 0.193 53 E C 2.268 178.810 176.600 -0.097 0.000 0.988 53 E CA 1.536 57.899 56.400 -0.062 0.000 0.804 53 E CB -0.074 29.606 29.700 -0.034 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.458 54 Q N -0.359 119.324 119.800 -0.195 0.000 2.119 54 Q HA -0.166 4.178 4.340 0.007 0.000 0.201 54 Q C 2.117 177.890 176.000 -0.379 0.000 0.972 54 Q CA 1.456 57.023 55.803 -0.395 0.000 0.847 54 Q CB -0.120 28.133 28.738 -0.809 0.000 0.903 54 Q HN 0.288 nan 8.270 nan 0.000 0.433 55 M N 0.763 120.197 119.600 -0.276 0.000 2.117 55 M HA -0.112 4.372 4.480 0.007 0.000 0.262 55 M C 1.973 178.221 176.300 -0.088 0.000 1.065 55 M CA 1.848 57.048 55.300 -0.166 0.000 1.114 55 M CB -0.438 32.091 32.600 -0.118 0.000 1.361 55 M HN 0.156 nan 8.290 nan 0.000 0.408 56 A N -0.007 122.769 122.820 -0.074 0.000 1.902 56 A HA -0.151 4.173 4.320 0.007 0.000 0.217 56 A C 2.280 179.851 177.584 -0.022 0.000 1.181 56 A CA 1.874 53.886 52.037 -0.042 0.000 0.623 56 A CB -1.291 17.687 19.000 -0.036 0.000 0.818 56 A HN 0.668 nan 8.150 nan 0.000 0.443 57 L N -0.548 120.678 121.223 0.006 0.000 2.012 57 L HA -0.177 4.168 4.340 0.007 0.000 0.210 57 L C 2.500 179.450 176.870 0.132 0.000 1.073 57 L CA 2.435 57.340 54.840 0.108 0.000 0.748 57 L CB -0.589 41.573 42.059 0.173 0.000 0.891 57 L HN 0.385 nan 8.230 nan 0.000 0.431 58 T N 0.367 114.969 114.554 0.081 0.000 2.746 58 T HA -0.156 4.198 4.350 0.007 0.000 0.267 58 T C 1.853 176.581 174.700 0.046 0.000 1.039 58 T CA 1.963 64.122 62.100 0.098 0.000 1.142 58 T CB -0.320 68.598 68.868 0.083 0.000 0.866 58 T HN 0.329 nan 8.240 nan 0.000 0.444 59 I N 0.926 121.504 120.570 0.014 0.000 2.202 59 I HA -0.138 4.036 4.170 0.007 0.000 0.242 59 I C 2.725 178.824 176.117 -0.029 0.000 1.091 59 I CA 1.113 62.414 61.300 0.001 0.000 1.368 59 I CB -0.290 37.709 38.000 -0.003 0.000 1.058 59 I HN 0.094 nan 8.210 nan 0.000 0.410 60 R N 0.638 121.096 120.500 -0.069 0.000 2.083 60 R HA -0.201 4.143 4.340 0.007 0.000 0.237 60 R C 2.124 178.299 176.300 -0.208 0.000 1.137 60 R CA 1.960 57.958 56.100 -0.169 0.000 0.951 60 R CB -0.559 29.580 30.300 -0.268 0.000 0.851 60 R HN 0.398 nan 8.270 nan 0.000 0.434 61 H N -1.179 117.887 119.070 -0.006 0.000 2.592 61 H HA 0.337 4.897 4.556 0.007 0.000 0.265 61 H C 0.612 175.840 175.328 -0.167 0.000 0.955 61 H CA 0.696 56.693 56.048 -0.085 0.000 1.175 61 H CB 0.362 30.049 29.762 -0.126 0.000 1.433 61 H HN 0.389 nan 8.280 nan 0.000 0.537 62 G N -0.160 108.635 108.800 -0.009 0.000 2.642 62 G HA2 0.209 4.173 3.960 0.007 0.000 0.291 62 G HA3 0.209 4.173 3.960 0.007 0.000 0.291 62 G C 1.026 175.900 174.900 -0.043 0.000 1.345 62 G CA 0.142 45.211 45.100 -0.053 0.000 1.043 62 G HN 0.231 nan 8.290 nan 0.000 0.528 63 S N -1.828 113.843 115.700 -0.049 0.000 2.474 63 S HA 0.174 4.648 4.470 0.007 0.000 0.235 63 S C 2.027 176.616 174.600 -0.020 0.000 0.997 63 S CA 1.295 59.469 58.200 -0.042 0.000 0.949 63 S CB -0.300 62.868 63.200 -0.054 0.000 0.766 63 S HN 2.403 nan 8.310 nan 0.000 0.517 64 G N 1.061 109.863 108.800 0.004 0.000 2.205 64 G HA2 -0.256 3.708 3.960 0.007 0.000 0.261 64 G HA3 -0.256 3.708 3.960 0.007 0.000 0.261 64 G C 0.126 175.077 174.900 0.085 0.000 0.980 64 G CA 0.303 45.428 45.100 0.041 0.000 0.632 64 G HN 0.638 nan 8.290 nan 0.000 0.533 65 I N 2.164 122.750 120.570 0.027 0.000 2.224 65 I HA 0.304 4.478 4.170 0.007 0.000 0.293 65 I C 0.415 176.611 176.117 0.131 0.000 1.155 65 I CA -0.607 60.681 61.300 -0.021 0.000 1.297 65 I CB 0.870 38.736 38.000 -0.222 0.000 1.487 65 I HN -0.099 nan 8.210 nan 0.000 0.564 66 V N 4.703 124.792 119.914 0.291 0.000 2.461 66 V HA 0.211 4.335 4.120 0.007 0.000 0.275 66 V C 0.231 176.517 176.094 0.320 0.000 1.047 66 V CA -0.349 62.090 62.300 0.232 0.000 0.955 66 V CB 1.084 33.000 31.823 0.155 0.000 0.988 66 V HN 0.691 nan 8.190 nan 0.000 0.471 67 C N 5.632 125.059 119.300 0.211 0.000 2.529 67 C HA 0.692 5.156 4.460 0.007 0.000 0.329 67 C C -0.114 174.944 174.990 0.113 0.000 1.194 67 C CA -0.730 58.412 59.018 0.208 0.000 1.779 67 C CB 1.358 29.172 27.740 0.123 0.000 2.322 67 C HN 0.780 nan 8.230 nan 0.000 0.500 68 L N 2.806 124.087 121.223 0.096 0.000 2.295 68 L HA 0.518 4.862 4.340 0.007 0.000 0.281 68 L C -0.446 176.444 176.870 0.033 0.000 1.018 68 L CA 0.021 54.893 54.840 0.053 0.000 0.841 68 L CB 0.224 42.309 42.059 0.042 0.000 1.218 68 L HN 0.823 nan 8.230 nan 0.000 0.424 69 C N 6.675 125.985 119.300 0.018 0.000 2.576 69 C HA 0.557 5.021 4.460 0.007 0.000 0.401 69 C C 0.545 175.542 174.990 0.011 0.000 1.314 69 C CA -0.679 58.341 59.018 0.003 0.000 1.855 69 C CB -1.534 26.205 27.740 -0.001 0.000 2.537 69 C HN 0.786 nan 8.230 nan 0.000 0.578 70 I N 1.118 121.694 120.570 0.010 0.000 3.042 70 I HA 0.756 4.930 4.170 0.007 0.000 0.310 70 I C 0.183 176.309 176.117 0.015 0.000 1.117 70 I CA -0.413 60.897 61.300 0.017 0.000 1.003 70 I CB 2.055 40.067 38.000 0.020 0.000 1.228 70 I HN 0.546 nan 8.210 nan 0.000 0.443 71 T N -1.295 113.271 114.554 0.019 0.000 2.847 71 T HA 0.265 4.619 4.350 0.007 0.000 0.279 71 T C 0.779 175.490 174.700 0.018 0.000 0.984 71 T CA -0.055 62.056 62.100 0.018 0.000 0.988 71 T CB 1.820 70.701 68.868 0.022 0.000 1.040 71 T HN 0.852 nan 8.240 nan 0.000 0.528 72 E N 0.454 120.664 120.200 0.017 0.000 2.085 72 E HA -0.203 4.151 4.350 0.007 0.000 0.194 72 E C 1.622 178.233 176.600 0.018 0.000 0.994 72 E CA 1.959 58.369 56.400 0.017 0.000 0.801 72 E CB -0.624 29.085 29.700 0.016 0.000 0.743 72 E HN 0.872 nan 8.360 nan 0.000 0.453 73 D N -0.599 119.812 120.400 0.018 0.000 2.116 73 D HA -0.235 4.409 4.640 0.007 0.000 0.193 73 D C 2.049 178.361 176.300 0.019 0.000 0.998 73 D CA 1.799 55.810 54.000 0.018 0.000 0.836 73 D CB -0.156 40.656 40.800 0.019 0.000 0.951 73 D HN 0.053 nan 8.370 nan 0.000 0.449 74 R N 0.526 121.038 120.500 0.020 0.000 2.092 74 R HA 0.035 4.379 4.340 0.007 0.000 0.231 74 R C 2.327 178.639 176.300 0.020 0.000 1.119 74 R CA 1.404 57.516 56.100 0.020 0.000 0.970 74 R CB -0.485 29.828 30.300 0.022 0.000 0.864 74 R HN 0.147 nan 8.270 nan 0.000 0.440 75 R N 0.512 121.025 120.500 0.021 0.000 2.083 75 R HA -0.114 4.230 4.340 0.007 0.000 0.237 75 R C 1.727 178.039 176.300 0.021 0.000 1.137 75 R CA 1.896 58.009 56.100 0.023 0.000 0.951 75 R CB -0.095 30.220 30.300 0.024 0.000 0.851 75 R HN 0.181 nan 8.270 nan 0.000 0.434 76 K N 0.255 120.666 120.400 0.019 0.000 2.057 76 K HA -0.222 4.102 4.320 0.007 0.000 0.206 76 K C 2.182 178.792 176.600 0.015 0.000 1.050 76 K CA 1.556 57.853 56.287 0.017 0.000 0.935 76 K CB -0.191 32.318 32.500 0.016 0.000 0.715 76 K HN 0.357 nan 8.250 nan 0.000 0.439 77 Q N 1.141 120.951 119.800 0.015 0.000 2.096 77 Q HA -0.139 4.205 4.340 0.007 0.000 0.204 77 Q C 1.805 177.813 176.000 0.013 0.000 0.982 77 Q CA 1.278 57.090 55.803 0.014 0.000 0.850 77 Q CB 0.016 28.763 28.738 0.015 0.000 0.901 77 Q HN 0.291 nan 8.270 nan 0.000 0.422 78 L N 0.300 121.531 121.223 0.015 0.000 2.591 78 L HA 0.044 4.388 4.340 0.007 0.000 0.228 78 L C 0.157 177.035 176.870 0.013 0.000 1.133 78 L CA 0.100 54.948 54.840 0.013 0.000 0.880 78 L CB -0.001 42.066 42.059 0.014 0.000 1.033 78 L HN 0.303 nan 8.230 nan 0.000 0.450 79 D N 1.226 121.635 120.400 0.014 0.000 2.697 79 D HA -0.211 4.433 4.640 0.007 0.000 0.238 79 D C -0.471 175.839 176.300 0.017 0.000 1.152 79 D CA 0.577 54.585 54.000 0.014 0.000 0.666 79 D CB -0.991 39.816 40.800 0.012 0.000 1.037 79 D HN 0.179 nan 8.370 nan 0.000 0.423 80 L N 0.834 122.069 121.223 0.021 0.000 2.272 80 L HA 0.458 4.802 4.340 0.007 0.000 0.284 80 L C -1.753 175.136 176.870 0.032 0.000 1.045 80 L CA -1.879 52.978 54.840 0.027 0.000 0.842 80 L CB 1.085 43.163 42.059 0.032 0.000 1.224 80 L HN -0.038 nan 8.230 nan 0.000 0.430 81 P HA 0.041 nan 4.420 nan 0.000 0.268 81 P C -0.094 177.235 177.300 0.048 0.000 1.208 81 P CA -0.260 62.860 63.100 0.034 0.000 0.777 81 P CB 0.412 32.130 31.700 0.029 0.000 0.875 82 M N 2.465 122.095 119.600 0.050 0.000 2.252 82 M HA 0.047 4.531 4.480 0.007 0.000 0.333 82 M C 1.686 178.029 176.300 0.072 0.000 1.111 82 M CA 0.544 55.884 55.300 0.067 0.000 1.140 82 M CB -0.388 32.246 32.600 0.058 0.000 1.538 82 M HN 0.540 nan 8.290 nan 0.000 0.448 83 M N 2.493 122.153 119.600 0.101 0.000 2.117 83 M HA -0.074 4.411 4.480 0.007 0.000 0.262 83 M C 0.327 176.661 176.300 0.057 0.000 1.065 83 M CA 1.324 56.675 55.300 0.084 0.000 1.114 83 M CB 0.348 33.012 32.600 0.107 0.000 1.361 83 M HN 0.548 nan 8.290 nan 0.000 0.408 84 V N -1.567 118.385 119.914 0.062 0.000 2.735 84 V HA 0.322 4.446 4.120 0.007 0.000 0.310 84 V C 0.364 176.482 176.094 0.040 0.000 1.061 84 V CA -0.688 61.638 62.300 0.043 0.000 0.913 84 V CB 1.650 33.497 31.823 0.041 0.000 1.005 84 V HN 0.541 nan 8.190 nan 0.000 0.428 85 E N 3.005 123.222 120.200 0.029 0.000 2.072 85 E HA -0.082 4.272 4.350 0.007 0.000 0.190 85 E C 0.780 177.394 176.600 0.024 0.000 0.982 85 E CA 1.235 57.650 56.400 0.025 0.000 0.803 85 E CB -0.051 29.660 29.700 0.018 0.000 0.755 85 E HN 0.716 nan 8.360 nan 0.000 0.453 86 N N 1.513 120.225 118.700 0.022 0.000 2.699 86 N HA 0.044 4.788 4.740 0.007 0.000 0.232 86 N C -1.448 174.076 175.510 0.024 0.000 1.027 86 N CA -0.508 52.554 53.050 0.019 0.000 0.920 86 N CB 0.511 39.005 38.487 0.012 0.000 1.148 86 N HN 0.049 nan 8.380 nan 0.000 0.509 87 N N 1.919 120.637 118.700 0.031 0.000 2.405 87 N HA 0.022 4.766 4.740 0.007 0.000 0.260 87 N C 0.147 175.675 175.510 0.030 0.000 1.152 87 N CA 0.244 53.319 53.050 0.042 0.000 0.948 87 N CB 0.639 39.158 38.487 0.054 0.000 1.111 87 N HN 0.601 nan 8.380 nan 0.000 0.485 88 T N -1.119 113.451 114.554 0.027 0.000 3.085 88 T HA 0.088 4.442 4.350 0.007 0.000 0.264 88 T C 0.739 175.448 174.700 0.014 0.000 1.019 88 T CA -0.565 61.543 62.100 0.013 0.000 0.910 88 T CB -0.370 68.502 68.868 0.006 0.000 1.059 88 T HN 0.377 nan 8.240 nan 0.000 0.542 89 S N 0.918 116.643 115.700 0.040 0.000 2.568 89 S HA 0.537 5.011 4.470 0.007 0.000 0.282 89 S C 1.844 176.455 174.600 0.018 0.000 1.338 89 S CA -0.250 57.986 58.200 0.060 0.000 1.045 89 S CB 0.924 64.201 63.200 0.128 0.000 0.873 89 S HN 0.462 nan 8.310 nan 0.000 0.516 90 A N 1.943 124.762 122.820 -0.002 0.000 1.917 90 A HA -0.098 4.226 4.320 0.007 0.000 0.219 90 A C 1.471 178.829 177.584 -0.376 0.000 1.182 90 A CA 1.537 53.463 52.037 -0.185 0.000 0.633 90 A CB -1.075 17.822 19.000 -0.172 0.000 0.819 90 A HN 0.957 nan 8.150 nan 0.000 0.448 91 Y N -1.132 119.184 120.300 0.026 0.000 2.507 91 Y HA 0.396 4.950 4.550 0.007 0.000 0.254 91 Y C 1.601 177.509 175.900 0.013 0.000 1.171 91 Y CA -0.007 58.103 58.100 0.016 0.000 1.238 91 Y CB 0.051 38.521 38.460 0.018 0.000 1.148 91 Y HN 0.430 nan 8.280 nan 0.000 0.525 92 G N 1.545 110.407 108.800 0.104 0.000 2.323 92 G HA2 -0.297 3.667 3.960 0.007 0.000 0.292 92 G HA3 -0.297 3.667 3.960 0.007 0.000 0.292 92 G C 0.046 174.995 174.900 0.082 0.000 1.040 92 G CA 0.438 45.584 45.100 0.077 0.000 0.942 92 G HN 0.258 nan 8.290 nan 0.000 0.506 93 T N -0.072 114.548 114.554 0.111 0.000 2.916 93 T HA 0.459 4.813 4.350 0.007 0.000 0.303 93 T C 1.394 176.085 174.700 -0.015 0.000 1.025 93 T CA 0.527 62.635 62.100 0.014 0.000 1.142 93 T CB 1.725 70.600 68.868 0.012 0.000 0.947 93 T HN 1.032 nan 8.240 nan 0.000 0.544 94 G N 2.188 110.907 108.800 -0.135 0.000 3.709 94 G HA2 0.367 4.331 3.960 0.007 0.000 0.272 94 G HA3 0.367 4.331 3.960 0.007 0.000 0.272 94 G C -0.151 174.716 174.900 -0.055 0.000 1.259 94 G CA -0.564 44.502 45.100 -0.058 0.000 1.512 94 G HN 0.601 nan 8.290 nan 0.000 0.625 95 F N 2.009 121.989 119.950 0.050 0.000 2.538 95 F HA 0.237 4.769 4.527 0.007 0.000 0.371 95 F C 1.694 177.530 175.800 0.060 0.000 1.087 95 F CA -0.040 57.999 58.000 0.065 0.000 1.250 95 F CB 0.827 39.866 39.000 0.064 0.000 1.110 95 F HN 0.161 nan 8.300 nan 0.000 0.570 96 T N 0.191 114.892 114.554 0.246 0.000 2.849 96 T HA 0.511 4.865 4.350 0.007 0.000 0.276 96 T C 0.126 174.927 174.700 0.168 0.000 0.971 96 T CA -1.058 61.139 62.100 0.162 0.000 0.949 96 T CB 0.842 69.773 68.868 0.104 0.000 1.093 96 T HN 0.262 nan 8.240 nan 0.000 0.545 97 V N 2.507 122.482 119.914 0.101 0.000 2.953 97 V HA 0.191 4.315 4.120 0.007 0.000 0.304 97 V C 1.487 177.622 176.094 0.068 0.000 1.138 97 V CA 0.498 62.840 62.300 0.071 0.000 1.266 97 V CB 0.216 32.062 31.823 0.039 0.000 0.923 97 V HN 1.250 nan 8.190 nan 0.000 0.505 98 T N 3.821 118.396 114.554 0.036 0.000 2.847 98 T HA 0.753 5.107 4.350 0.007 0.000 0.279 98 T C -0.400 174.251 174.700 -0.080 0.000 0.984 98 T CA -0.572 61.505 62.100 -0.039 0.000 0.988 98 T CB 1.384 70.177 68.868 -0.124 0.000 1.040 98 T HN 0.740 nan 8.240 nan 0.000 0.528 99 I N -2.357 118.131 120.570 -0.136 0.000 2.969 99 I HA 0.923 5.097 4.170 0.007 0.000 0.307 99 I C -1.251 174.813 176.117 -0.089 0.000 1.149 99 I CA -1.291 59.958 61.300 -0.085 0.000 1.008 99 I CB 2.538 40.509 38.000 -0.049 0.000 1.232 99 I HN 0.662 nan 8.210 nan 0.000 0.435 100 E N 2.591 122.765 120.200 -0.044 0.000 2.308 100 E HA 0.714 5.069 4.350 0.007 0.000 0.275 100 E C -0.895 175.695 176.600 -0.016 0.000 0.890 100 E CA -0.659 55.729 56.400 -0.020 0.000 0.754 100 E CB 2.322 32.028 29.700 0.010 0.000 1.207 100 E HN 0.954 nan 8.360 nan 0.000 0.426 101 A N 2.470 125.280 122.820 -0.016 0.000 2.531 101 A HA 0.404 4.728 4.320 0.007 0.000 0.236 101 A C 0.999 178.577 177.584 -0.009 0.000 1.062 101 A CA 0.794 52.823 52.037 -0.013 0.000 0.760 101 A CB 0.356 19.348 19.000 -0.014 0.000 0.995 101 A HN 0.780 nan 8.150 nan 0.000 0.501 102 A N 1.671 124.487 122.820 -0.007 0.000 2.067 102 A HA 0.178 4.503 4.320 0.007 0.000 0.217 102 A C 0.782 178.363 177.584 -0.005 0.000 1.156 102 A CA 0.840 52.874 52.037 -0.005 0.000 0.683 102 A CB -0.015 18.983 19.000 -0.003 0.000 0.808 102 A HN 0.772 nan 8.150 nan 0.000 0.455 103 E N -2.169 118.027 120.200 -0.007 0.000 2.288 103 E HA 0.460 4.814 4.350 0.007 0.000 0.268 103 E C 0.259 176.853 176.600 -0.010 0.000 0.885 103 E CA -0.090 56.306 56.400 -0.007 0.000 0.767 103 E CB 1.507 31.204 29.700 -0.005 0.000 1.220 103 E HN 0.606 nan 8.360 nan 0.000 0.427 104 G N 0.486 109.279 108.800 -0.011 0.000 2.143 104 G HA2 -0.250 3.714 3.960 0.007 0.000 0.249 104 G HA3 -0.250 3.714 3.960 0.007 0.000 0.249 104 G C 0.235 175.123 174.900 -0.019 0.000 0.981 104 G CA 0.532 45.624 45.100 -0.014 0.000 0.665 104 G HN 0.547 nan 8.290 nan 0.000 0.528 105 V N -3.463 116.438 119.914 -0.021 0.000 3.155 105 V HA 0.967 5.091 4.120 0.007 0.000 0.313 105 V C 0.885 176.962 176.094 -0.029 0.000 1.162 105 V CA 0.727 63.010 62.300 -0.029 0.000 1.048 105 V CB 1.403 33.205 31.823 -0.034 0.000 1.092 105 V HN 0.898 nan 8.190 nan 0.000 0.447 106 T N -1.770 112.761 114.554 -0.039 0.000 3.610 106 T HA 0.090 4.444 4.350 0.007 0.000 0.209 106 T C 1.532 176.207 174.700 -0.042 0.000 0.889 106 T CA 1.289 63.367 62.100 -0.035 0.000 1.469 106 T CB -0.738 68.108 68.868 -0.036 0.000 1.557 106 T HN 1.187 nan 8.240 nan 0.000 0.431 107 T N -1.768 112.744 114.554 -0.070 0.000 3.065 107 T HA 0.468 4.822 4.350 0.007 0.000 0.252 107 T C 1.912 176.503 174.700 -0.181 0.000 1.099 107 T CA 0.933 62.978 62.100 -0.091 0.000 1.063 107 T CB -0.266 68.535 68.868 -0.111 0.000 0.948 107 T HN 1.352 nan 8.240 nan 0.000 0.506 108 G N 0.140 108.830 108.800 -0.184 0.000 2.217 108 G HA2 -0.300 3.664 3.960 0.007 0.000 0.246 108 G HA3 -0.300 3.664 3.960 0.007 0.000 0.246 108 G C 0.860 175.556 174.900 -0.340 0.000 0.990 108 G CA 0.363 45.347 45.100 -0.193 0.000 0.627 108 G HN 0.717 nan 8.290 nan 0.000 0.522 109 V N 1.803 121.418 119.914 -0.499 0.000 3.307 109 V HA 0.352 4.477 4.120 0.007 0.000 0.253 109 V C 1.883 177.873 176.094 -0.173 0.000 1.149 109 V CA 1.749 63.792 62.300 -0.429 0.000 1.112 109 V CB 0.052 31.533 31.823 -0.569 0.000 0.777 109 V HN 1.214 nan 8.190 nan 0.000 0.464 110 S N 0.534 116.150 115.700 -0.141 0.000 2.576 110 S HA 0.347 4.821 4.470 0.007 0.000 0.272 110 S C 1.534 176.094 174.600 -0.067 0.000 1.352 110 S CA 0.256 58.406 58.200 -0.084 0.000 1.021 110 S CB 1.287 64.443 63.200 -0.072 0.000 0.887 110 S HN 0.730 nan 8.310 nan 0.000 0.542 111 A N 2.694 125.483 122.820 -0.052 0.000 1.908 111 A HA 0.052 4.376 4.320 0.007 0.000 0.218 111 A C 2.471 180.024 177.584 -0.053 0.000 1.181 111 A CA 2.092 54.099 52.037 -0.049 0.000 0.627 111 A CB -1.754 17.217 19.000 -0.050 0.000 0.818 111 A HN 1.447 nan 8.150 nan 0.000 0.445 112 A N -0.139 122.651 122.820 -0.051 0.000 1.908 112 A HA -0.211 4.114 4.320 0.007 0.000 0.218 112 A C 1.793 179.349 177.584 -0.047 0.000 1.181 112 A CA 2.066 54.075 52.037 -0.046 0.000 0.627 112 A CB -0.646 18.330 19.000 -0.041 0.000 0.818 112 A HN 0.460 nan 8.150 nan 0.000 0.445 113 D N -0.762 119.605 120.400 -0.055 0.000 2.144 113 D HA -0.077 4.567 4.640 0.007 0.000 0.200 113 D C 2.256 178.525 176.300 -0.052 0.000 0.978 113 D CA 0.905 54.870 54.000 -0.058 0.000 0.833 113 D CB -0.278 40.473 40.800 -0.082 0.000 0.961 113 D HN 0.438 nan 8.370 nan 0.000 0.470 114 R N 0.244 120.712 120.500 -0.053 0.000 2.075 114 R HA -0.037 4.307 4.340 0.007 0.000 0.232 114 R C 2.318 178.597 176.300 -0.035 0.000 1.126 114 R CA 0.590 56.667 56.100 -0.039 0.000 0.963 114 R CB -0.474 29.811 30.300 -0.024 0.000 0.858 114 R HN 0.108 nan 8.270 nan 0.000 0.435 115 V N 0.876 120.766 119.914 -0.041 0.000 2.295 115 V HA -0.254 3.870 4.120 0.007 0.000 0.246 115 V C 2.211 178.286 176.094 -0.031 0.000 1.049 115 V CA 2.227 64.502 62.300 -0.041 0.000 1.024 115 V CB -0.620 31.171 31.823 -0.052 0.000 0.648 115 V HN 0.401 nan 8.190 nan 0.000 0.447 116 T N -0.551 113.985 114.554 -0.031 0.000 2.720 116 T HA -0.223 4.131 4.350 0.007 0.000 0.268 116 T C 1.939 176.626 174.700 -0.021 0.000 1.037 116 T CA 2.163 64.248 62.100 -0.024 0.000 1.144 116 T CB -0.411 68.442 68.868 -0.025 0.000 0.864 116 T HN 0.553 nan 8.240 nan 0.000 0.444 117 T N 1.734 116.273 114.554 -0.025 0.000 2.708 117 T HA -0.074 4.280 4.350 0.007 0.000 0.266 117 T C 2.188 176.878 174.700 -0.018 0.000 1.037 117 T CA 0.958 63.045 62.100 -0.023 0.000 1.146 117 T CB -0.553 68.296 68.868 -0.032 0.000 0.865 117 T HN 0.140 nan 8.240 nan 0.000 0.435 118 V N 1.502 121.406 119.914 -0.017 0.000 2.287 118 V HA -0.225 3.899 4.120 0.007 0.000 0.248 118 V C 2.620 178.711 176.094 -0.005 0.000 1.053 118 V CA 1.779 64.074 62.300 -0.009 0.000 1.027 118 V CB -0.555 31.262 31.823 -0.010 0.000 0.646 118 V HN 0.392 nan 8.190 nan 0.000 0.447 119 R N -0.040 120.456 120.500 -0.008 0.000 2.096 119 R HA -0.125 4.219 4.340 0.007 0.000 0.235 119 R C 2.416 178.717 176.300 0.002 0.000 1.127 119 R CA 1.459 57.557 56.100 -0.002 0.000 0.968 119 R CB -0.616 29.681 30.300 -0.005 0.000 0.861 119 R HN 0.550 nan 8.270 nan 0.000 0.440 120 A N 1.118 123.937 122.820 -0.002 0.000 1.933 120 A HA -0.104 4.220 4.320 0.007 0.000 0.218 120 A C 2.324 179.910 177.584 0.003 0.000 1.175 120 A CA 1.693 53.730 52.037 -0.001 0.000 0.628 120 A CB -0.565 18.432 19.000 -0.005 0.000 0.814 120 A HN 0.402 nan 8.150 nan 0.000 0.444 121 A N 0.167 122.988 122.820 0.002 0.000 1.968 121 A HA 0.071 4.395 4.320 0.007 0.000 0.217 121 A C 1.972 179.563 177.584 0.012 0.000 1.169 121 A CA 1.333 53.373 52.037 0.006 0.000 0.638 121 A CB -0.617 18.386 19.000 0.005 0.000 0.812 121 A HN 1.002 nan 8.150 nan 0.000 0.446 122 I N -3.654 116.924 120.570 0.013 0.000 3.860 122 I HA 0.268 4.443 4.170 0.007 0.000 0.319 122 I C 0.688 176.819 176.117 0.024 0.000 1.279 122 I CA -0.279 61.033 61.300 0.020 0.000 1.220 122 I CB -0.045 37.969 38.000 0.023 0.000 1.027 122 I HN -0.009 nan 8.210 nan 0.000 0.428 123 K N 2.906 123.317 120.400 0.019 0.000 2.485 123 K HA -0.065 4.259 4.320 0.007 0.000 0.277 123 K C 0.012 176.625 176.600 0.021 0.000 0.990 123 K CA 0.017 56.316 56.287 0.020 0.000 0.994 123 K CB 0.349 32.857 32.500 0.014 0.000 0.906 123 K HN 0.219 nan 8.250 nan 0.000 0.488 124 D N 2.184 122.598 120.400 0.023 0.000 2.458 124 D HA 0.036 4.681 4.640 0.007 0.000 0.243 124 D C 0.731 177.041 176.300 0.017 0.000 1.146 124 D CA 1.630 55.643 54.000 0.021 0.000 0.877 124 D CB 0.618 41.432 40.800 0.022 0.000 1.176 124 D HN 0.855 nan 8.370 nan 0.000 0.461 125 G N 2.548 111.357 108.800 0.015 0.000 2.162 125 G HA2 -0.245 3.719 3.960 0.007 0.000 0.260 125 G HA3 -0.245 3.719 3.960 0.007 0.000 0.260 125 G C 0.498 175.405 174.900 0.011 0.000 0.976 125 G CA 0.308 45.415 45.100 0.013 0.000 0.655 125 G HN 0.839 nan 8.290 nan 0.000 0.533 126 A N 0.024 122.851 122.820 0.012 0.000 2.567 126 A HA 0.488 4.813 4.320 0.007 0.000 0.240 126 A C 0.760 178.350 177.584 0.010 0.000 1.053 126 A CA 0.743 52.786 52.037 0.011 0.000 0.755 126 A CB 0.363 19.370 19.000 0.011 0.000 0.978 126 A HN 0.290 nan 8.150 nan 0.000 0.507 127 K N 2.497 122.902 120.400 0.008 0.000 2.238 127 K HA 0.381 4.705 4.320 0.007 0.000 0.239 127 K C -2.061 174.543 176.600 0.007 0.000 0.987 127 K CA -2.072 54.219 56.287 0.007 0.000 0.857 127 K CB 1.158 33.662 32.500 0.006 0.000 1.154 127 K HN 0.215 nan 8.250 nan 0.000 0.439 128 P HA -0.192 nan 4.420 nan 0.000 0.216 128 P C 1.123 178.425 177.300 0.004 0.000 1.150 128 P CA 1.577 64.680 63.100 0.006 0.000 0.843 128 P CB 0.187 31.891 31.700 0.007 0.000 0.787 129 S N -1.662 114.040 115.700 0.003 0.000 2.507 129 S HA -0.107 4.367 4.470 0.007 0.000 0.235 129 S C 1.416 176.017 174.600 0.001 0.000 0.988 129 S CA 0.877 59.078 58.200 0.002 0.000 0.944 129 S CB -1.021 62.181 63.200 0.002 0.000 0.762 129 S HN 0.090 nan 8.310 nan 0.000 0.526 130 D N 1.367 121.768 120.400 0.001 0.000 2.348 130 D HA 0.161 4.805 4.640 0.007 0.000 0.216 130 D C 0.177 176.475 176.300 -0.002 0.000 0.970 130 D CA 0.576 54.576 54.000 0.000 0.000 0.889 130 D CB -0.000 40.801 40.800 0.002 0.000 0.912 130 D HN 0.458 nan 8.370 nan 0.000 0.524 131 L N 0.847 122.068 121.223 -0.003 0.000 2.381 131 L HA 0.321 4.665 4.340 0.007 0.000 0.274 131 L C -0.008 176.858 176.870 -0.006 0.000 0.988 131 L CA -0.700 54.136 54.840 -0.006 0.000 0.824 131 L CB 2.111 44.166 42.059 -0.007 0.000 1.263 131 L HN -0.308 nan 8.230 nan 0.000 0.410 132 N N 2.097 120.792 118.700 -0.008 0.000 2.483 132 N HA 0.600 5.345 4.740 0.007 0.000 0.269 132 N C -0.905 174.596 175.510 -0.015 0.000 1.209 132 N CA -0.745 52.300 53.050 -0.008 0.000 0.969 132 N CB 0.883 39.367 38.487 -0.005 0.000 1.173 132 N HN 0.432 nan 8.380 nan 0.000 0.475 133 R N 0.807 121.298 120.500 -0.015 0.000 2.673 133 R HA 0.457 4.801 4.340 0.007 0.000 0.281 133 R C -2.299 173.988 176.300 -0.023 0.000 0.991 133 R CA -1.243 54.843 56.100 -0.022 0.000 0.896 133 R CB 0.724 31.017 30.300 -0.013 0.000 1.201 133 R HN 0.475 nan 8.270 nan 0.000 0.457 134 P HA 0.636 nan 4.420 nan 0.000 0.279 134 P C -0.473 176.771 177.300 -0.092 0.000 1.282 134 P CA -0.515 62.549 63.100 -0.061 0.000 0.788 134 P CB 0.971 32.633 31.700 -0.063 0.000 1.139 135 G N -1.737 106.963 108.800 -0.166 0.000 2.634 135 G HA2 0.298 4.262 3.960 0.007 0.000 0.309 135 G HA3 0.298 4.262 3.960 0.007 0.000 0.309 135 G C -0.819 173.842 174.900 -0.399 0.000 1.299 135 G CA -0.399 44.590 45.100 -0.185 0.000 0.798 135 G HN 0.530 nan 8.290 nan 0.000 0.490 136 H N -1.755 117.140 119.070 -0.293 0.000 2.586 136 H HA 0.481 5.041 4.556 0.006 0.000 0.273 136 H C 0.429 175.361 175.328 -0.660 0.000 0.997 136 H CA 0.060 55.878 56.048 -0.384 0.000 1.177 136 H CB 0.822 30.495 29.762 -0.148 0.000 1.471 136 H HN 0.170 nan 8.280 nan 0.000 0.538 137 V N 1.092 120.670 119.914 -0.560 0.000 2.513 137 V HA 0.223 4.347 4.120 0.007 0.000 0.299 137 V C -0.837 174.888 176.094 -0.614 0.000 1.035 137 V CA -0.777 61.236 62.300 -0.479 0.000 0.889 137 V CB 1.390 33.123 31.823 -0.150 0.000 0.988 137 V HN 0.104 nan 8.190 nan 0.000 0.440 138 F N 5.264 125.277 119.950 0.105 0.000 2.311 138 F HA 0.501 5.033 4.527 0.008 0.000 0.371 138 F C -2.357 173.531 175.800 0.147 0.000 1.083 138 F CA -2.701 55.402 58.000 0.172 0.000 1.113 138 F CB 1.098 40.269 39.000 0.285 0.000 1.349 138 F HN 0.285 nan 8.300 nan 0.000 0.470 139 P HA 0.301 nan 4.420 nan 0.000 0.275 139 P C -0.764 176.596 177.300 0.099 0.000 1.228 139 P CA -0.194 62.980 63.100 0.123 0.000 0.786 139 P CB 1.029 32.776 31.700 0.079 0.000 0.927 140 L N 2.633 123.858 121.223 0.004 0.000 2.356 140 L HA 0.509 4.853 4.340 0.007 0.000 0.277 140 L C 0.444 177.288 176.870 -0.043 0.000 0.996 140 L CA -0.808 53.975 54.840 -0.095 0.000 0.822 140 L CB 1.854 43.796 42.059 -0.195 0.000 1.256 140 L HN 0.244 nan 8.230 nan 0.000 0.413 141 R N 3.045 123.526 120.500 -0.032 0.000 2.229 141 R HA 0.615 4.960 4.340 0.007 0.000 0.328 141 R C -0.573 175.717 176.300 -0.017 0.000 1.009 141 R CA -0.294 55.801 56.100 -0.009 0.000 0.864 141 R CB 1.552 31.859 30.300 0.010 0.000 1.085 141 R HN 0.726 nan 8.270 nan 0.000 0.453 142 A N 4.583 127.397 122.820 -0.010 0.000 2.388 142 A HA 0.197 4.522 4.320 0.007 0.000 0.257 142 A C 0.016 177.600 177.584 -0.000 0.000 1.095 142 A CA -0.264 51.769 52.037 -0.008 0.000 0.791 142 A CB 0.452 19.451 19.000 -0.002 0.000 1.029 142 A HN 0.782 nan 8.150 nan 0.000 0.489 143 Q N 0.771 120.570 119.800 -0.001 0.000 2.293 143 Q HA 0.431 4.775 4.340 0.007 0.000 0.251 143 Q C 0.394 176.399 176.000 0.007 0.000 0.930 143 Q CA -0.201 55.605 55.803 0.004 0.000 0.893 143 Q CB 1.201 29.941 28.738 0.003 0.000 1.215 143 Q HN 0.879 nan 8.270 nan 0.000 0.425 144 A N 1.282 124.108 122.820 0.010 0.000 2.567 144 A HA 0.345 4.669 4.320 0.007 0.000 0.240 144 A C 1.182 178.773 177.584 0.011 0.000 1.053 144 A CA 0.940 52.984 52.037 0.012 0.000 0.755 144 A CB -0.534 18.473 19.000 0.012 0.000 0.978 144 A HN 1.017 nan 8.150 nan 0.000 0.507 145 G N 1.188 109.996 108.800 0.014 0.000 2.195 145 G HA2 0.187 4.152 3.960 0.007 0.000 0.224 145 G HA3 0.187 4.152 3.960 0.007 0.000 0.224 145 G C 1.745 176.654 174.900 0.015 0.000 0.990 145 G CA 0.690 45.799 45.100 0.015 0.000 0.639 145 G HN 2.976 nan 8.290 nan 0.000 0.514 146 G N -0.860 107.947 108.800 0.012 0.000 2.582 146 G HA2 -0.084 3.880 3.960 0.007 0.000 0.288 146 G HA3 -0.084 3.880 3.960 0.007 0.000 0.288 146 G C 1.664 176.566 174.900 0.002 0.000 1.247 146 G CA 2.590 47.695 45.100 0.009 0.000 0.972 146 G HN 1.890 nan 8.290 nan 0.000 0.557 147 V N -0.748 119.166 119.914 0.000 0.000 2.913 147 V HA 0.154 4.278 4.120 0.007 0.000 0.260 147 V C 2.683 178.774 176.094 -0.004 0.000 1.098 147 V CA 2.434 64.727 62.300 -0.011 0.000 1.121 147 V CB -0.622 31.188 31.823 -0.021 0.000 0.714 147 V HN 0.621 nan 8.190 nan 0.000 0.487 148 L N 0.256 121.483 121.223 0.007 0.000 2.376 148 L HA -0.021 4.323 4.340 0.007 0.000 0.219 148 L C 2.418 179.291 176.870 0.005 0.000 1.133 148 L CA 1.502 56.347 54.840 0.008 0.000 0.816 148 L CB -0.675 41.393 42.059 0.016 0.000 0.933 148 L HN 0.388 nan 8.230 nan 0.000 0.449 149 T N -1.921 112.635 114.554 0.003 0.000 3.046 149 T HA 0.081 4.435 4.350 0.007 0.000 0.242 149 T C 0.781 175.481 174.700 0.000 0.000 1.018 149 T CA 0.163 62.264 62.100 0.003 0.000 1.131 149 T CB 0.364 69.235 68.868 0.005 0.000 0.904 149 T HN 0.095 nan 8.240 nan 0.000 0.459 150 R N 0.857 121.355 120.500 -0.004 0.000 2.518 150 R HA 0.450 4.794 4.340 0.007 0.000 0.296 150 R C -0.132 176.155 176.300 -0.021 0.000 1.080 150 R CA -0.401 55.696 56.100 -0.006 0.000 0.922 150 R CB 1.189 31.488 30.300 -0.002 0.000 1.184 150 R HN 0.274 nan 8.270 nan 0.000 0.445 151 G N 2.506 111.289 108.800 -0.028 0.000 3.392 151 G HA2 0.183 4.147 3.960 0.007 0.000 0.247 151 G HA3 0.183 4.147 3.960 0.007 0.000 0.247 151 G C 0.208 175.045 174.900 -0.105 0.000 1.161 151 G CA 0.006 45.071 45.100 -0.058 0.000 1.739 151 G HN 0.591 nan 8.290 nan 0.000 0.619 152 G N -1.236 107.508 108.800 -0.093 0.000 2.462 152 G HA2 0.405 4.369 3.960 0.007 0.000 0.319 152 G HA3 0.405 4.369 3.960 0.007 0.000 0.319 152 G C 0.410 175.219 174.900 -0.151 0.000 1.171 152 G CA -0.593 44.429 45.100 -0.130 0.000 0.920 152 G HN 0.435 nan 8.290 nan 0.000 0.499 153 H N -0.254 118.771 119.070 -0.075 0.000 2.422 153 H HA -0.105 4.455 4.556 0.006 0.000 0.298 153 H C 2.721 178.008 175.328 -0.069 0.000 1.098 153 H CA 2.212 58.214 56.048 -0.077 0.000 1.315 153 H CB 0.232 29.939 29.762 -0.091 0.000 1.382 153 H HN 0.473 nan 8.280 nan 0.000 0.523 154 T N 0.380 114.953 114.554 0.033 0.000 2.674 154 T HA -0.151 4.203 4.350 0.007 0.000 0.265 154 T C 1.777 176.471 174.700 -0.009 0.000 1.039 154 T CA 1.634 63.728 62.100 -0.010 0.000 1.150 154 T CB -0.162 68.676 68.868 -0.050 0.000 0.864 154 T HN 0.368 nan 8.240 nan 0.000 0.427 155 E N 1.281 121.471 120.200 -0.017 0.000 2.110 155 E HA 0.048 4.402 4.350 0.007 0.000 0.193 155 E C 2.363 178.956 176.600 -0.012 0.000 0.988 155 E CA 1.026 57.418 56.400 -0.013 0.000 0.804 155 E CB -0.518 29.172 29.700 -0.017 0.000 0.745 155 E HN 0.487 nan 8.360 nan 0.000 0.458 156 A N 0.237 123.043 122.820 -0.022 0.000 1.902 156 A HA -0.211 4.113 4.320 0.007 0.000 0.217 156 A C 2.348 179.925 177.584 -0.010 0.000 1.181 156 A CA 2.053 54.075 52.037 -0.024 0.000 0.623 156 A CB -1.014 17.962 19.000 -0.040 0.000 0.818 156 A HN 0.266 nan 8.150 nan 0.000 0.443 157 T N 0.462 115.016 114.554 0.001 0.000 2.708 157 T HA -0.117 4.237 4.350 0.007 0.000 0.266 157 T C 1.790 176.492 174.700 0.004 0.000 1.037 157 T CA 1.514 63.613 62.100 -0.002 0.000 1.146 157 T CB -0.278 68.591 68.868 0.001 0.000 0.865 157 T HN 0.296 nan 8.240 nan 0.000 0.435 158 I N 1.776 122.351 120.570 0.009 0.000 2.252 158 I HA -0.101 4.073 4.170 0.007 0.000 0.245 158 I C 2.152 178.287 176.117 0.029 0.000 1.102 158 I CA 1.286 62.599 61.300 0.021 0.000 1.385 158 I CB -1.221 36.790 38.000 0.018 0.000 1.064 158 I HN 0.172 nan 8.210 nan 0.000 0.414 159 D N 0.817 121.229 120.400 0.021 0.000 2.117 159 D HA -0.136 4.508 4.640 0.007 0.000 0.197 159 D C 2.458 178.772 176.300 0.024 0.000 0.987 159 D CA 1.025 55.041 54.000 0.027 0.000 0.829 159 D CB -0.252 40.560 40.800 0.019 0.000 0.961 159 D HN 0.249 nan 8.370 nan 0.000 0.460 160 L N 0.006 121.232 121.223 0.006 0.000 2.017 160 L HA -0.175 4.169 4.340 0.007 0.000 0.208 160 L C 2.472 179.377 176.870 0.059 0.000 1.073 160 L CA 0.786 55.627 54.840 0.001 0.000 0.745 160 L CB -0.328 41.715 42.059 -0.025 0.000 0.894 160 L HN 0.049 nan 8.230 nan 0.000 0.432 161 M N -0.810 118.835 119.600 0.075 0.000 2.117 161 M HA -0.160 4.324 4.480 0.007 0.000 0.262 161 M C 2.393 178.800 176.300 0.180 0.000 1.065 161 M CA 1.869 57.266 55.300 0.161 0.000 1.114 161 M CB -1.649 31.015 32.600 0.106 0.000 1.361 161 M HN 0.229 nan 8.290 nan 0.000 0.408 162 T N 1.555 116.173 114.554 0.108 0.000 2.684 162 T HA -0.107 4.247 4.350 0.007 0.000 0.267 162 T C 2.074 176.821 174.700 0.078 0.000 1.036 162 T CA 1.227 63.379 62.100 0.087 0.000 1.148 162 T CB -0.382 68.525 68.868 0.065 0.000 0.863 162 T HN 0.309 nan 8.240 nan 0.000 0.436 163 L N 0.664 121.932 121.223 0.075 0.000 2.141 163 L HA -0.018 4.327 4.340 0.007 0.000 0.209 163 L C 2.874 179.779 176.870 0.057 0.000 1.094 163 L CA 0.992 55.875 54.840 0.072 0.000 0.763 163 L CB -0.537 41.557 42.059 0.058 0.000 0.908 163 L HN 0.238 nan 8.230 nan 0.000 0.437 164 A N -0.621 122.246 122.820 0.079 0.000 2.168 164 A HA 0.173 4.497 4.320 0.007 0.000 0.215 164 A C 1.845 179.383 177.584 -0.076 0.000 1.152 164 A CA 1.051 53.129 52.037 0.069 0.000 0.716 164 A CB -0.427 18.723 19.000 0.249 0.000 0.794 164 A HN 0.548 nan 8.150 nan 0.000 0.465 165 G N -2.798 105.972 108.800 -0.050 0.000 2.179 165 G HA2 -0.212 3.753 3.960 0.007 0.000 0.220 165 G HA3 -0.212 3.753 3.960 0.007 0.000 0.220 165 G C 0.061 174.856 174.900 -0.174 0.000 0.990 165 G CA 0.086 45.102 45.100 -0.140 0.000 0.646 165 G HN 0.293 nan 8.290 nan 0.000 0.517 166 F N 1.252 121.214 119.950 0.020 0.000 2.368 166 F HA 0.573 5.103 4.527 0.005 0.000 0.308 166 F C 1.442 177.255 175.800 0.021 0.000 1.198 166 F CA -0.307 57.705 58.000 0.022 0.000 1.130 166 F CB 0.501 39.516 39.000 0.024 0.000 1.300 166 F HN -0.114 nan 8.300 nan 0.000 0.537 167 K N 2.118 122.680 120.400 0.270 0.000 2.469 167 K HA 0.071 4.395 4.320 0.007 0.000 0.274 167 K C -2.191 174.489 176.600 0.133 0.000 0.983 167 K CA -1.179 55.198 56.287 0.150 0.000 0.974 167 K CB -0.135 32.436 32.500 0.118 0.000 0.913 167 K HN 0.214 nan 8.250 nan 0.000 0.493 168 P HA 0.093 nan 4.420 nan 0.000 0.230 168 P C -1.430 175.899 177.300 0.048 0.000 1.791 168 P CA 0.029 63.169 63.100 0.067 0.000 1.020 168 P CB 0.112 31.843 31.700 0.052 0.000 1.977 169 A N 1.167 124.013 122.820 0.045 0.000 2.465 169 A HA 0.725 5.049 4.320 0.007 0.000 0.292 169 A C -0.448 177.137 177.584 0.002 0.000 1.041 169 A CA -0.544 51.508 52.037 0.024 0.000 0.718 169 A CB 1.506 20.523 19.000 0.028 0.000 1.266 169 A HN 0.346 nan 8.150 nan 0.000 0.403 170 G N 0.229 109.030 108.800 0.003 0.000 2.706 170 G HA2 0.606 4.570 3.960 0.007 0.000 0.297 170 G HA3 0.606 4.570 3.960 0.007 0.000 0.297 170 G C -1.389 173.525 174.900 0.023 0.000 1.403 170 G CA -0.521 44.577 45.100 -0.005 0.000 0.954 170 G HN 1.011 nan 8.290 nan 0.000 0.500 171 V N 1.460 121.407 119.914 0.055 0.000 2.472 171 V HA 0.711 4.835 4.120 0.007 0.000 0.290 171 V C -0.056 176.103 176.094 0.107 0.000 1.037 171 V CA -0.492 61.861 62.300 0.088 0.000 0.908 171 V CB 0.956 32.841 31.823 0.104 0.000 0.985 171 V HN 0.888 nan 8.190 nan 0.000 0.454 172 L N 3.721 124.989 121.223 0.076 0.000 2.376 172 L HA 1.016 5.360 4.340 0.007 0.000 0.258 172 L C -0.851 176.038 176.870 0.032 0.000 1.013 172 L CA -0.729 54.133 54.840 0.037 0.000 0.822 172 L CB 1.655 43.702 42.059 -0.021 0.000 1.388 172 L HN 0.707 nan 8.230 nan 0.000 0.413 173 C N 0.946 120.238 119.300 -0.014 0.000 3.181 173 C HA 0.668 5.132 4.460 0.007 0.000 0.362 173 C C -1.021 173.898 174.990 -0.118 0.000 1.125 173 C CA -0.257 58.740 59.018 -0.034 0.000 1.265 173 C CB 1.757 29.511 27.740 0.023 0.000 1.632 173 C HN 1.015 nan 8.230 nan 0.000 0.525 174 E N 2.813 122.926 120.200 -0.146 0.000 2.316 174 E HA 0.394 4.748 4.350 0.007 0.000 0.275 174 E C -0.403 176.090 176.600 -0.179 0.000 1.029 174 E CA -0.224 56.057 56.400 -0.199 0.000 0.871 174 E CB 0.566 30.159 29.700 -0.179 0.000 1.022 174 E HN 0.530 nan 8.360 nan 0.000 0.418 175 L N 3.180 124.265 121.223 -0.229 0.000 2.410 175 L HA 0.162 4.506 4.340 0.007 0.000 0.273 175 L C -0.564 176.181 176.870 -0.210 0.000 1.144 175 L CA 0.765 55.428 54.840 -0.295 0.000 0.863 175 L CB 0.444 42.249 42.059 -0.425 0.000 1.140 175 L HN 0.480 nan 8.230 nan 0.000 0.463 176 T N 4.699 119.149 114.554 -0.173 0.000 2.797 176 T HA 0.411 4.765 4.350 0.007 0.000 0.279 176 T C -0.126 174.526 174.700 -0.079 0.000 0.991 176 T CA -0.740 61.299 62.100 -0.103 0.000 0.979 176 T CB 0.758 69.585 68.868 -0.068 0.000 0.943 176 T HN 0.535 nan 8.240 nan 0.000 0.444 177 N N 2.272 120.940 118.700 -0.054 0.000 2.453 177 N HA 0.046 4.790 4.740 0.007 0.000 0.253 177 N C 0.729 176.242 175.510 0.004 0.000 1.252 177 N CA -0.235 52.804 53.050 -0.018 0.000 0.917 177 N CB 0.636 39.117 38.487 -0.011 0.000 1.117 177 N HN 0.542 nan 8.380 nan 0.000 0.442 178 D N 0.105 120.523 120.400 0.030 0.000 2.218 178 D HA -0.153 4.491 4.640 0.007 0.000 0.204 178 D C 0.924 177.233 176.300 0.014 0.000 0.976 178 D CA 1.080 55.098 54.000 0.030 0.000 0.853 178 D CB -0.096 40.733 40.800 0.049 0.000 0.939 178 D HN 0.626 nan 8.370 nan 0.000 0.481 179 D N -1.107 119.300 120.400 0.011 0.000 2.349 179 D HA 0.074 4.718 4.640 0.007 0.000 0.224 179 D C 1.539 177.838 176.300 -0.001 0.000 1.029 179 D CA 0.820 54.824 54.000 0.006 0.000 0.879 179 D CB -0.098 40.706 40.800 0.008 0.000 0.906 179 D HN 0.215 nan 8.370 nan 0.000 0.528 180 G N 0.028 108.825 108.800 -0.005 0.000 2.195 180 G HA2 -0.270 3.695 3.960 0.007 0.000 0.246 180 G HA3 -0.270 3.695 3.960 0.007 0.000 0.246 180 G C 0.528 175.418 174.900 -0.016 0.000 0.984 180 G CA 0.435 45.528 45.100 -0.012 0.000 0.633 180 G HN 0.777 nan 8.290 nan 0.000 0.525 181 T N -0.231 114.315 114.554 -0.014 0.000 2.868 181 T HA 0.686 5.040 4.350 0.007 0.000 0.292 181 T C 0.715 175.398 174.700 -0.028 0.000 1.028 181 T CA -0.525 61.565 62.100 -0.016 0.000 1.059 181 T CB 1.327 70.189 68.868 -0.010 0.000 0.991 181 T HN 0.135 nan 8.240 nan 0.000 0.531 182 M N 1.832 121.413 119.600 -0.032 0.000 2.211 182 M HA 0.420 4.904 4.480 0.007 0.000 0.356 182 M C 0.624 176.894 176.300 -0.050 0.000 1.216 182 M CA -1.061 54.210 55.300 -0.049 0.000 1.134 182 M CB 0.367 32.937 32.600 -0.050 0.000 1.564 182 M HN 0.963 nan 8.290 nan 0.000 0.463 183 A N 4.970 127.746 122.820 -0.073 0.000 2.520 183 A HA 0.353 4.678 4.320 0.007 0.000 0.245 183 A C 0.530 178.085 177.584 -0.049 0.000 1.072 183 A CA -0.197 51.800 52.037 -0.068 0.000 0.761 183 A CB 0.136 19.068 19.000 -0.114 0.000 1.004 183 A HN 0.710 nan 8.150 nan 0.000 0.499 184 R N 1.718 122.202 120.500 -0.026 0.000 2.541 184 R HA 0.529 4.873 4.340 0.007 0.000 0.254 184 R C 1.681 177.977 176.300 -0.008 0.000 1.130 184 R CA -0.104 55.988 56.100 -0.014 0.000 1.152 184 R CB -0.243 30.054 30.300 -0.005 0.000 1.222 184 R HN 0.764 nan 8.270 nan 0.000 0.579 185 A N 1.490 124.310 122.820 0.001 0.000 1.917 185 A HA -0.128 4.196 4.320 0.007 0.000 0.219 185 A C -0.726 176.867 177.584 0.016 0.000 1.182 185 A CA 1.661 53.703 52.037 0.008 0.000 0.633 185 A CB -1.452 17.553 19.000 0.009 0.000 0.819 185 A HN 0.502 nan 8.150 nan 0.000 0.448 186 P HA -0.091 nan 4.420 nan 0.000 0.217 186 P C 0.988 178.307 177.300 0.033 0.000 1.150 186 P CA 1.417 64.532 63.100 0.024 0.000 0.832 186 P CB -0.015 31.696 31.700 0.020 0.000 0.787 187 E N -1.156 119.060 120.200 0.027 0.000 2.106 187 E HA -0.124 4.230 4.350 0.007 0.000 0.192 187 E C 2.061 178.698 176.600 0.061 0.000 0.984 187 E CA 0.997 57.420 56.400 0.038 0.000 0.806 187 E CB -1.356 28.351 29.700 0.011 0.000 0.750 187 E HN 0.207 nan 8.360 nan 0.000 0.458 188 C N 0.147 119.464 119.300 0.029 0.000 2.446 188 C HA -0.044 4.420 4.460 0.007 0.000 0.277 188 C C 2.527 177.582 174.990 0.107 0.000 1.275 188 C CA 0.300 59.343 59.018 0.042 0.000 1.727 188 C CB -0.842 26.896 27.740 -0.003 0.000 2.010 188 C HN 0.381 nan 8.230 nan 0.000 0.486 189 I N 1.469 122.081 120.570 0.071 0.000 2.226 189 I HA -0.193 3.981 4.170 0.007 0.000 0.245 189 I C 2.757 178.919 176.117 0.074 0.000 1.100 189 I CA 1.596 62.935 61.300 0.065 0.000 1.374 189 I CB -0.532 37.493 38.000 0.043 0.000 1.057 189 I HN 0.273 nan 8.210 nan 0.000 0.413 190 A N 0.623 123.492 122.820 0.081 0.000 1.877 190 A HA -0.256 4.068 4.320 0.007 0.000 0.216 190 A C 2.257 179.903 177.584 0.104 0.000 1.186 190 A CA 1.435 53.517 52.037 0.074 0.000 0.620 190 A CB -1.039 18.002 19.000 0.068 0.000 0.822 190 A HN 0.439 nan 8.150 nan 0.000 0.443 191 F N 1.075 121.030 119.950 0.007 0.000 2.095 191 F HA -0.165 4.366 4.527 0.006 0.000 0.298 191 F C 2.539 178.401 175.800 0.104 0.000 1.104 191 F CA 1.533 59.550 58.000 0.027 0.000 1.232 191 F CB -0.428 38.515 39.000 -0.095 0.000 0.987 191 F HN 0.254 nan 8.300 nan 0.000 0.475 192 A N 0.290 123.202 122.820 0.154 0.000 1.902 192 A HA -0.066 4.258 4.320 0.007 0.000 0.217 192 A C 2.504 180.074 177.584 -0.024 0.000 1.181 192 A CA 1.726 53.798 52.037 0.057 0.000 0.623 192 A CB -1.848 17.203 19.000 0.085 0.000 0.818 192 A HN 0.536 nan 8.150 nan 0.000 0.443 193 G N -0.700 108.091 108.800 -0.015 0.000 2.491 193 G HA2 -0.293 3.671 3.960 0.007 0.000 0.218 193 G HA3 -0.293 3.671 3.960 0.007 0.000 0.218 193 G C 1.575 176.416 174.900 -0.099 0.000 1.180 193 G CA 1.090 46.164 45.100 -0.042 0.000 0.774 193 G HN 0.653 nan 8.290 nan 0.000 0.562 194 Q N -0.694 119.018 119.800 -0.146 0.000 2.226 194 Q HA -0.096 4.248 4.340 0.007 0.000 0.204 194 Q C 1.535 177.236 176.000 -0.498 0.000 0.975 194 Q CA 1.244 56.868 55.803 -0.297 0.000 0.866 194 Q CB -0.020 28.510 28.738 -0.347 0.000 0.915 194 Q HN 0.701 nan 8.270 nan 0.000 0.440 195 H N -0.767 118.095 119.070 -0.347 0.000 2.542 195 H HA 0.201 4.761 4.556 0.007 0.000 0.283 195 H C -0.381 174.861 175.328 -0.144 0.000 1.059 195 H CA -0.269 55.604 56.048 -0.291 0.000 1.162 195 H CB 0.117 29.579 29.762 -0.499 0.000 1.539 195 H HN 0.222 nan 8.280 nan 0.000 0.543 196 N N 1.030 119.698 118.700 -0.052 0.000 2.727 196 N HA -0.198 4.547 4.740 0.007 0.000 0.249 196 N C -0.857 174.653 175.510 -0.001 0.000 1.048 196 N CA -0.057 52.980 53.050 -0.023 0.000 0.714 196 N CB -0.568 37.909 38.487 -0.017 0.000 0.959 196 N HN 0.349 nan 8.380 nan 0.000 0.544 197 M N 0.931 120.527 119.600 -0.007 0.000 2.363 197 M HA 0.448 4.932 4.480 0.007 0.000 0.343 197 M C 0.506 176.793 176.300 -0.022 0.000 1.165 197 M CA -0.447 54.839 55.300 -0.024 0.000 1.046 197 M CB 1.680 34.265 32.600 -0.026 0.000 1.648 197 M HN 0.177 nan 8.290 nan 0.000 0.452 198 A N 3.026 125.825 122.820 -0.034 0.000 2.409 198 A HA 0.525 4.849 4.320 0.007 0.000 0.262 198 A C -0.291 177.279 177.584 -0.024 0.000 1.113 198 A CA -0.548 51.476 52.037 -0.022 0.000 0.790 198 A CB 0.174 19.160 19.000 -0.023 0.000 1.046 198 A HN 0.649 nan 8.150 nan 0.000 0.496 199 V N 3.386 123.297 119.914 -0.005 0.000 2.439 199 V HA 0.545 4.670 4.120 0.007 0.000 0.282 199 V C 0.140 176.227 176.094 -0.011 0.000 1.039 199 V CA -0.189 62.109 62.300 -0.002 0.000 0.913 199 V CB 1.049 32.882 31.823 0.016 0.000 0.983 199 V HN 0.803 nan 8.190 nan 0.000 0.460 200 V N 4.320 124.220 119.914 -0.022 0.000 3.087 200 V HA 0.778 4.903 4.120 0.007 0.000 0.306 200 V C -0.155 175.917 176.094 -0.037 0.000 1.187 200 V CA -0.033 62.244 62.300 -0.038 0.000 0.999 200 V CB 3.058 34.844 31.823 -0.061 0.000 1.049 200 V HN 1.048 nan 8.190 nan 0.000 0.431 201 T N 2.571 117.095 114.554 -0.050 0.000 2.945 201 T HA 0.535 4.889 4.350 0.007 0.000 0.286 201 T C 1.147 175.803 174.700 -0.073 0.000 1.025 201 T CA -0.519 61.549 62.100 -0.053 0.000 1.039 201 T CB 1.469 70.307 68.868 -0.050 0.000 1.068 201 T HN 0.515 nan 8.240 nan 0.000 0.497 202 I N 0.424 120.941 120.570 -0.087 0.000 2.394 202 I HA -0.091 4.083 4.170 0.007 0.000 0.251 202 I C 2.802 178.871 176.117 -0.081 0.000 1.136 202 I CA 1.244 62.486 61.300 -0.098 0.000 1.425 202 I CB -0.314 37.599 38.000 -0.143 0.000 1.079 202 I HN 0.882 nan 8.210 nan 0.000 0.425 203 E N 1.262 121.416 120.200 -0.077 0.000 2.085 203 E HA -0.277 4.077 4.350 0.007 0.000 0.194 203 E C 1.625 178.169 176.600 -0.093 0.000 0.994 203 E CA 1.703 58.060 56.400 -0.072 0.000 0.801 203 E CB 0.084 29.747 29.700 -0.063 0.000 0.743 203 E HN 0.412 nan 8.360 nan 0.000 0.453 204 D N 0.564 120.900 120.400 -0.107 0.000 2.092 204 D HA -0.196 4.448 4.640 0.007 0.000 0.193 204 D C 2.015 178.233 176.300 -0.138 0.000 0.994 204 D CA 0.808 54.716 54.000 -0.153 0.000 0.828 204 D CB -0.399 40.322 40.800 -0.133 0.000 0.963 204 D HN 0.188 nan 8.370 nan 0.000 0.450 205 L N 0.617 121.783 121.223 -0.094 0.000 2.083 205 L HA -0.125 4.219 4.340 0.007 0.000 0.209 205 L C 2.265 179.143 176.870 0.013 0.000 1.083 205 L CA 1.152 55.961 54.840 -0.052 0.000 0.752 205 L CB -0.351 41.668 42.059 -0.067 0.000 0.899 205 L HN -0.125 nan 8.230 nan 0.000 0.433 206 V N -0.016 119.887 119.914 -0.019 0.000 2.287 206 V HA -0.322 3.802 4.120 0.007 0.000 0.248 206 V C 2.792 178.889 176.094 0.006 0.000 1.053 206 V CA 1.709 64.007 62.300 -0.002 0.000 1.027 206 V CB -1.396 30.414 31.823 -0.021 0.000 0.646 206 V HN 0.604 nan 8.190 nan 0.000 0.447 207 A N -0.978 121.812 122.820 -0.050 0.000 1.908 207 A HA -0.301 4.023 4.320 0.007 0.000 0.218 207 A C 2.172 179.739 177.584 -0.029 0.000 1.181 207 A CA 2.303 54.286 52.037 -0.089 0.000 0.627 207 A CB -0.841 18.005 19.000 -0.256 0.000 0.818 207 A HN 0.654 nan 8.150 nan 0.000 0.445 208 Y N 0.291 120.475 120.300 -0.194 0.000 2.145 208 Y HA -0.189 4.364 4.550 0.006 0.000 0.286 208 Y C 2.576 178.543 175.900 0.112 0.000 1.145 208 Y CA 2.141 60.249 58.100 0.014 0.000 1.148 208 Y CB -0.188 38.252 38.460 -0.033 0.000 0.981 208 Y HN 0.223 nan 8.280 nan 0.000 0.507 209 R N -0.256 120.390 120.500 0.244 0.000 2.115 209 R HA -0.145 4.199 4.340 0.007 0.000 0.226 209 R C 2.284 178.622 176.300 0.063 0.000 1.100 209 R CA 1.518 57.710 56.100 0.153 0.000 0.980 209 R CB -0.282 30.103 30.300 0.142 0.000 0.875 209 R HN 0.515 nan 8.270 nan 0.000 0.445 210 Q N 0.412 120.249 119.800 0.061 0.000 2.050 210 Q HA -0.051 4.293 4.340 0.007 0.000 0.202 210 Q C 0.961 176.981 176.000 0.034 0.000 0.980 210 Q CA 1.200 57.028 55.803 0.042 0.000 0.840 210 Q CB -0.094 28.670 28.738 0.042 0.000 0.898 210 Q HN 0.263 nan 8.270 nan 0.000 0.424 211 A N 0.000 122.856 122.820 0.060 0.000 2.254 211 A HA 0.000 4.324 4.320 0.007 0.000 0.244 211 A CA 0.000 52.047 52.037 0.017 0.000 0.836 211 A CB 0.000 19.062 19.000 0.103 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486