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 3e1c_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -0.172 114.380 114.554 -0.003 0.000 2.977 2 T HA 0.490 4.841 4.350 0.001 0.000 0.346 2 T C 1.121 175.819 174.700 -0.004 0.000 1.140 2 T CA 0.090 62.188 62.100 -0.004 0.000 1.040 2 T CB 0.555 69.420 68.868 -0.004 0.000 1.046 2 T HN 1.239 nan 8.240 nan 0.000 0.494 3 V N 1.451 121.363 119.914 -0.004 0.000 2.392 3 V HA -0.146 3.974 4.120 0.001 0.000 0.249 3 V C 2.038 178.129 176.094 -0.005 0.000 1.059 3 V CA 1.967 64.264 62.300 -0.004 0.000 1.051 3 V CB -1.132 30.688 31.823 -0.004 0.000 0.658 3 V HN 0.765 nan 8.190 nan 0.000 0.455 4 N N -0.709 117.988 118.700 -0.005 0.000 2.461 4 N HA -0.020 4.720 4.740 0.001 0.000 0.188 4 N C 1.782 177.288 175.510 -0.006 0.000 1.134 4 N CA 0.388 53.434 53.050 -0.006 0.000 0.878 4 N CB 0.026 38.510 38.487 -0.006 0.000 0.972 4 N HN 0.570 nan 8.380 nan 0.000 0.456 5 Q N -0.546 119.251 119.800 -0.006 0.000 2.390 5 Q HA 0.061 4.401 4.340 0.001 0.000 0.216 5 Q C 1.649 177.646 176.000 -0.006 0.000 0.916 5 Q CA 0.088 55.888 55.803 -0.006 0.000 0.911 5 Q CB -0.129 28.606 28.738 -0.005 0.000 1.035 5 Q HN 0.340 nan 8.270 nan 0.000 0.541 6 L N 0.719 121.939 121.223 -0.005 0.000 2.005 6 L HA -0.065 4.276 4.340 0.001 0.000 0.207 6 L C 2.251 179.117 176.870 -0.006 0.000 1.072 6 L CA 1.231 56.068 54.840 -0.005 0.000 0.744 6 L CB -0.883 41.173 42.059 -0.005 0.000 0.895 6 L HN 0.021 nan 8.230 nan 0.000 0.433 7 V N 1.088 120.998 119.914 -0.006 0.000 2.511 7 V HA -0.365 3.756 4.120 0.001 0.000 0.257 7 V C 2.834 178.924 176.094 -0.007 0.000 1.088 7 V CA 2.006 64.302 62.300 -0.006 0.000 1.098 7 V CB -0.403 31.416 31.823 -0.007 0.000 0.674 7 V HN 0.527 nan 8.190 nan 0.000 0.470 8 R N 0.717 121.212 120.500 -0.008 0.000 2.062 8 R HA -0.063 4.277 4.340 0.001 0.000 0.231 8 R C 1.515 177.810 176.300 -0.008 0.000 1.136 8 R CA 1.686 57.781 56.100 -0.009 0.000 0.948 8 R CB -0.221 30.073 30.300 -0.009 0.000 0.845 8 R HN 0.666 nan 8.270 nan 0.000 0.430 9 K N -0.753 119.643 120.400 -0.007 0.000 3.147 9 K HA 0.231 4.551 4.320 0.001 0.000 0.190 9 K C -2.064 174.532 176.600 -0.006 0.000 1.094 9 K CA -0.613 55.669 56.287 -0.007 0.000 1.024 9 K CB 0.860 33.355 32.500 -0.007 0.000 0.700 9 K HN -0.044 nan 8.250 nan 0.000 0.424 10 P HA -0.011 nan 4.420 nan 0.000 0.208 10 P C 0.768 178.065 177.300 -0.004 0.000 1.203 10 P CA 1.027 64.124 63.100 -0.005 0.000 0.920 10 P CB 0.301 31.998 31.700 -0.004 0.000 0.769 11 R N -2.308 118.189 120.500 -0.004 0.000 2.773 11 R HA 0.425 4.766 4.340 0.001 0.000 0.196 11 R C 0.716 177.013 176.300 -0.004 0.000 0.938 11 R CA 0.525 56.623 56.100 -0.004 0.000 1.265 11 R CB -0.133 30.165 30.300 -0.003 0.000 1.668 11 R HN 0.236 nan 8.270 nan 0.000 0.583 12 A N 1.296 124.114 122.820 -0.004 0.000 2.429 12 A HA 0.268 4.588 4.320 0.001 0.000 0.242 12 A C 0.412 177.993 177.584 -0.004 0.000 1.088 12 A CA 0.192 52.226 52.037 -0.004 0.000 0.784 12 A CB 0.284 19.282 19.000 -0.004 0.000 1.038 12 A HN 0.367 nan 8.150 nan 0.000 0.501 13 R N 0.195 120.693 120.500 -0.004 0.000 2.612 13 R HA 0.121 4.462 4.340 0.001 0.000 0.260 13 R C 1.000 177.298 176.300 -0.004 0.000 0.943 13 R CA 0.346 56.443 56.100 -0.004 0.000 1.036 13 R CB -0.779 29.519 30.300 -0.004 0.000 1.520 13 R HN 0.597 nan 8.270 nan 0.000 0.563 14 K N 2.723 123.120 120.400 -0.004 0.000 2.147 14 K HA -0.045 4.276 4.320 0.001 0.000 0.205 14 K C 0.769 177.366 176.600 -0.005 0.000 1.049 14 K CA 1.206 57.491 56.287 -0.004 0.000 0.936 14 K CB -0.469 32.030 32.500 -0.002 0.000 0.722 14 K HN 0.204 nan 8.250 nan 0.000 0.446 15 V N -2.678 117.233 119.914 -0.006 0.000 3.872 15 V HA -0.316 3.805 4.120 0.001 0.000 0.518 15 V C 0.979 177.068 176.094 -0.007 0.000 1.254 15 V CA 0.605 62.901 62.300 -0.007 0.000 2.146 15 V CB -1.505 30.313 31.823 -0.009 0.000 2.331 15 V HN 0.284 nan 8.190 nan 0.000 0.523 16 A N 2.752 125.568 122.820 -0.007 0.000 1.972 16 A HA -0.026 4.295 4.320 0.001 0.000 0.219 16 A C 1.411 178.989 177.584 -0.011 0.000 1.169 16 A CA 1.622 53.654 52.037 -0.008 0.000 0.635 16 A CB -0.327 18.668 19.000 -0.007 0.000 0.810 16 A HN 1.197 nan 8.150 nan 0.000 0.446 17 K N 0.552 120.944 120.400 -0.013 0.000 2.491 17 K HA 0.120 4.440 4.320 0.001 0.000 0.279 17 K C 0.935 177.522 176.600 -0.022 0.000 1.026 17 K CA 0.699 56.975 56.287 -0.017 0.000 1.070 17 K CB 0.234 32.724 32.500 -0.017 0.000 0.887 17 K HN 0.477 nan 8.250 nan 0.000 0.481 18 S N 2.460 118.144 115.700 -0.026 0.000 2.660 18 S HA -0.052 4.419 4.470 0.001 0.000 0.262 18 S C -0.192 174.381 174.600 -0.045 0.000 1.006 18 S CA -0.029 58.150 58.200 -0.035 0.000 1.174 18 S CB -0.479 62.701 63.200 -0.033 0.000 0.939 18 S HN 0.895 nan 8.310 nan 0.000 0.438 19 N N 1.262 119.938 118.700 -0.040 0.000 2.492 19 N HA -0.168 4.573 4.740 0.001 0.000 0.297 19 N C -0.368 175.106 175.510 -0.061 0.000 1.456 19 N CA 0.986 54.010 53.050 -0.043 0.000 0.683 19 N CB -0.375 38.086 38.487 -0.043 0.000 1.007 19 N HN 1.162 nan 8.380 nan 0.000 0.478 20 V N 2.152 122.036 119.914 -0.050 0.000 2.361 20 V HA 0.501 4.622 4.120 0.001 0.000 0.252 20 V C -1.699 174.381 176.094 -0.024 0.000 0.986 20 V CA -1.178 61.084 62.300 -0.064 0.000 1.033 20 V CB 0.701 32.492 31.823 -0.053 0.000 1.282 20 V HN 0.472 nan 8.190 nan 0.000 0.514 21 P HA 0.737 nan 4.420 nan 0.000 0.278 21 P C 0.248 177.582 177.300 0.057 0.000 1.258 21 P CA 0.685 63.792 63.100 0.012 0.000 0.811 21 P CB 1.641 33.338 31.700 -0.004 0.000 1.063 22 A N 0.220 123.075 122.820 0.059 0.000 4.207 22 A HA -0.131 4.189 4.320 0.001 0.000 0.604 22 A C -0.052 177.582 177.584 0.084 0.000 0.810 22 A CA 0.605 52.687 52.037 0.074 0.000 0.449 22 A CB -1.413 17.649 19.000 0.103 0.000 3.445 22 A HN 0.661 nan 8.150 nan 0.000 0.518 23 L N -1.250 120.011 121.223 0.063 0.000 2.511 23 L HA 0.266 4.607 4.340 0.001 0.000 0.173 23 L C 1.488 178.375 176.870 0.028 0.000 1.160 23 L CA 2.204 57.073 54.840 0.048 0.000 0.964 23 L CB -0.998 41.083 42.059 0.037 0.000 1.892 23 L HN 1.371 nan 8.230 nan 0.000 0.497 24 E N 0.130 120.344 120.200 0.024 0.000 5.009 24 E HA -0.313 4.038 4.350 0.001 0.000 0.199 24 E C 0.814 177.416 176.600 0.004 0.000 1.000 24 E CA 2.326 58.735 56.400 0.014 0.000 1.578 24 E CB -0.984 28.725 29.700 0.016 0.000 1.777 24 E HN 0.737 nan 8.360 nan 0.000 0.356 25 A N -2.245 120.575 122.820 -0.001 0.000 1.663 25 A HA 0.506 4.826 4.320 0.001 0.000 0.152 25 A C -0.107 177.472 177.584 -0.009 0.000 1.634 25 A CA 0.250 52.283 52.037 -0.007 0.000 1.780 25 A CB 0.451 19.442 19.000 -0.017 0.000 1.649 25 A HN 0.770 nan 8.150 nan 0.000 1.147 26 C N -2.277 117.011 119.300 -0.020 0.000 2.994 26 C HA 0.824 5.284 4.460 0.001 0.000 0.304 26 C C -1.896 173.066 174.990 -0.046 0.000 1.273 26 C CA -0.746 58.259 59.018 -0.022 0.000 1.537 26 C CB 1.343 29.068 27.740 -0.024 0.000 2.001 26 C HN 0.489 nan 8.230 nan 0.000 0.471 27 P HA 0.030 nan 4.420 nan 0.000 0.222 27 P C 0.173 177.371 177.300 -0.170 0.000 1.157 27 P CA 0.966 64.025 63.100 -0.069 0.000 0.816 27 P CB 0.263 32.009 31.700 0.075 0.000 0.813 28 Q N 0.362 120.104 119.800 -0.096 0.000 2.454 28 Q HA 0.292 4.633 4.340 0.001 0.000 0.247 28 Q C -0.201 175.727 176.000 -0.119 0.000 1.028 28 Q CA 0.539 56.283 55.803 -0.098 0.000 0.910 28 Q CB 0.422 29.131 28.738 -0.048 0.000 1.276 28 Q HN -0.105 nan 8.270 nan 0.000 0.489 29 K N -0.162 120.174 120.400 -0.108 0.000 2.672 29 K HA 0.316 4.636 4.320 0.001 0.000 0.295 29 K C -1.590 174.973 176.600 -0.061 0.000 1.042 29 K CA -0.734 55.497 56.287 -0.093 0.000 0.869 29 K CB 1.331 33.753 32.500 -0.130 0.000 1.541 29 K HN 0.301 nan 8.250 nan 0.000 0.396 30 R N 0.199 120.671 120.500 -0.047 0.000 2.390 30 R HA 0.502 4.843 4.340 0.001 0.000 0.291 30 R C -0.042 176.234 176.300 -0.041 0.000 1.070 30 R CA -0.272 55.809 56.100 -0.033 0.000 1.014 30 R CB 0.973 31.259 30.300 -0.024 0.000 1.007 30 R HN 0.714 nan 8.270 nan 0.000 0.466 31 G N 1.849 110.630 108.800 -0.031 0.000 3.749 31 G HA2 0.273 4.234 3.960 0.001 0.000 0.339 31 G HA3 0.273 4.234 3.960 0.001 0.000 0.339 31 G C -0.034 174.852 174.900 -0.023 0.000 1.513 31 G CA -0.555 44.528 45.100 -0.029 0.000 1.035 31 G HN 0.415 nan 8.290 nan 0.000 0.480 32 V N -0.119 119.778 119.914 -0.028 0.000 2.486 32 V HA 0.015 4.136 4.120 0.001 0.000 0.290 32 V C 1.194 177.264 176.094 -0.040 0.000 0.991 32 V CA -0.517 61.762 62.300 -0.035 0.000 1.142 32 V CB -0.218 31.581 31.823 -0.041 0.000 0.926 32 V HN 0.534 nan 8.190 nan 0.000 0.472 33 C N 4.216 123.490 119.300 -0.043 0.000 2.526 33 C HA 0.040 4.500 4.460 0.001 0.000 0.286 33 C C 2.258 177.200 174.990 -0.080 0.000 1.416 33 C CA 0.848 59.838 59.018 -0.047 0.000 1.671 33 C CB -2.689 25.027 27.740 -0.040 0.000 1.650 33 C HN 1.264 nan 8.230 nan 0.000 0.590 34 T N 0.345 114.841 114.554 -0.098 0.000 12.124 34 T HA -0.346 4.005 4.350 0.001 0.000 0.419 34 T C 0.512 175.119 174.700 -0.155 0.000 1.441 34 T CA 2.435 64.469 62.100 -0.111 0.000 2.392 34 T CB -0.465 68.362 68.868 -0.069 0.000 2.864 34 T HN 0.582 nan 8.240 nan 0.000 0.867 35 R N 0.265 120.653 120.500 -0.186 0.000 2.566 35 R HA 0.645 4.985 4.340 0.001 0.000 0.271 35 R C -1.774 174.303 176.300 -0.371 0.000 1.071 35 R CA -0.594 55.324 56.100 -0.303 0.000 0.915 35 R CB 1.705 31.750 30.300 -0.425 0.000 1.228 35 R HN 0.244 nan 8.270 nan 0.000 0.449 36 V N 6.171 125.897 119.914 -0.314 0.000 2.432 36 V HA 0.484 4.604 4.120 0.001 0.000 0.271 36 V C -1.093 174.850 176.094 -0.253 0.000 1.046 36 V CA -0.125 62.047 62.300 -0.213 0.000 0.945 36 V CB 0.409 32.172 31.823 -0.100 0.000 0.992 36 V HN 0.705 nan 8.190 nan 0.000 0.471 37 Y N 3.678 123.982 120.300 0.007 0.000 2.342 37 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 37 Y C 1.139 177.051 175.900 0.020 0.000 1.067 37 Y CA -0.390 57.720 58.100 0.015 0.000 1.128 37 Y CB 2.161 40.634 38.460 0.022 0.000 1.200 37 Y HN 0.522 nan 8.280 nan 0.000 0.464 38 T N 0.655 115.328 114.554 0.199 0.000 3.200 38 T HA 0.175 4.525 4.350 0.001 0.000 0.284 38 T C -0.112 174.644 174.700 0.094 0.000 1.009 38 T CA 0.185 62.355 62.100 0.116 0.000 0.907 38 T CB -0.113 68.804 68.868 0.082 0.000 1.120 38 T HN 0.751 nan 8.240 nan 0.000 0.534 39 T N 0.258 114.868 114.554 0.092 0.000 2.804 39 T HA 0.609 4.959 4.350 0.001 0.000 0.290 39 T C -1.590 173.124 174.700 0.023 0.000 1.099 39 T CA 0.095 62.228 62.100 0.055 0.000 1.011 39 T CB 1.577 70.481 68.868 0.060 0.000 1.291 39 T HN 0.185 nan 8.240 nan 0.000 0.523 40 T N 2.427 116.988 114.554 0.011 0.000 2.998 40 T HA -0.012 4.339 4.350 0.001 0.000 0.456 40 T C -2.945 171.757 174.700 0.004 0.000 0.787 40 T CA -1.084 61.013 62.100 -0.005 0.000 2.398 40 T CB -1.230 67.623 68.868 -0.025 0.000 1.737 40 T HN 0.607 nan 8.240 nan 0.000 0.697 41 P HA 0.465 nan 4.420 nan 0.000 0.262 41 P C -0.129 177.173 177.300 0.004 0.000 1.182 41 P CA 0.049 63.154 63.100 0.008 0.000 0.761 41 P CB 0.546 32.250 31.700 0.007 0.000 0.795 42 K N 2.137 122.541 120.400 0.006 0.000 2.548 42 K HA 0.252 4.573 4.320 0.001 0.000 0.282 42 K C 0.713 177.315 176.600 0.004 0.000 1.006 42 K CA -0.821 55.467 56.287 0.003 0.000 0.892 42 K CB 1.357 33.858 32.500 0.002 0.000 1.499 42 K HN -0.014 nan 8.250 nan 0.000 0.433 43 K N 0.491 120.892 120.400 0.001 0.000 2.097 43 K HA 0.008 4.329 4.320 0.001 0.000 0.206 43 K C -1.491 175.111 176.600 0.003 0.000 1.049 43 K CA 0.962 57.250 56.287 0.002 0.000 0.933 43 K CB -1.195 31.304 32.500 -0.001 0.000 0.717 43 K HN 0.496 nan 8.250 nan 0.000 0.442 44 P HA 0.057 nan 4.420 nan 0.000 0.269 44 P C -0.688 176.620 177.300 0.013 0.000 1.252 44 P CA 0.059 63.163 63.100 0.005 0.000 0.780 44 P CB 0.090 31.790 31.700 -0.001 0.000 0.829 45 N N 2.153 120.862 118.700 0.016 0.000 3.027 45 N HA 0.013 4.754 4.740 0.001 0.000 0.309 45 N C 0.047 175.575 175.510 0.031 0.000 1.222 45 N CA 0.265 53.327 53.050 0.020 0.000 1.187 45 N CB -0.274 38.223 38.487 0.017 0.000 1.458 45 N HN 0.267 nan 8.380 nan 0.000 0.535 46 S N 0.328 116.050 115.700 0.037 0.000 3.227 46 S HA 0.132 4.602 4.470 0.001 0.000 0.249 46 S C 1.090 175.729 174.600 0.065 0.000 1.322 46 S CA -0.587 57.645 58.200 0.055 0.000 1.253 46 S CB -0.354 62.881 63.200 0.058 0.000 1.076 46 S HN 0.508 nan 8.310 nan 0.000 0.471 47 A N 0.867 123.720 122.820 0.056 0.000 2.492 47 A HA 0.401 4.722 4.320 0.001 0.000 0.236 47 A C 1.363 178.988 177.584 0.068 0.000 1.078 47 A CA -0.111 51.960 52.037 0.057 0.000 0.773 47 A CB -0.252 18.775 19.000 0.045 0.000 1.023 47 A HN 0.692 nan 8.150 nan 0.000 0.504 48 L N -1.482 119.782 121.223 0.068 0.000 5.385 48 L HA -0.306 4.035 4.340 0.001 0.000 0.450 48 L C 1.359 178.261 176.870 0.052 0.000 0.995 48 L CA 1.832 56.716 54.840 0.075 0.000 1.055 48 L CB -1.045 41.066 42.059 0.087 0.000 1.558 48 L HN 0.835 nan 8.230 nan 0.000 0.723 49 R N 1.956 122.496 120.500 0.066 0.000 4.510 49 R HA 0.028 4.369 4.340 0.001 0.000 0.170 49 R C 0.654 176.987 176.300 0.055 0.000 1.906 49 R CA 0.119 56.257 56.100 0.064 0.000 1.492 49 R CB -0.317 30.106 30.300 0.204 0.000 1.383 49 R HN 0.359 nan 8.270 nan 0.000 0.823 50 K N -0.299 120.105 120.400 0.005 0.000 2.034 50 K HA 0.064 4.385 4.320 0.001 0.000 0.225 50 K C -0.102 176.516 176.600 0.031 0.000 1.190 50 K CA -0.329 55.973 56.287 0.024 0.000 1.152 50 K CB 0.120 32.613 32.500 -0.012 0.000 1.300 50 K HN -0.085 nan 8.250 nan 0.000 0.268 51 V N 2.276 122.253 119.914 0.104 0.000 3.061 51 V HA -0.108 4.013 4.120 0.001 0.000 0.306 51 V C 0.937 177.128 176.094 0.160 0.000 1.118 51 V CA -0.552 61.836 62.300 0.147 0.000 1.231 51 V CB -0.173 31.774 31.823 0.206 0.000 0.956 51 V HN 1.026 nan 8.190 nan 0.000 0.499 52 C N 4.454 123.839 119.300 0.143 0.000 2.848 52 C HA 0.915 5.376 4.460 0.001 0.000 0.317 52 C C -0.060 175.027 174.990 0.161 0.000 1.260 52 C CA -1.238 57.846 59.018 0.110 0.000 1.656 52 C CB 1.702 29.455 27.740 0.021 0.000 2.174 52 C HN 1.101 nan 8.230 nan 0.000 0.479 53 R N 1.102 121.681 120.500 0.131 0.000 2.608 53 R HA 0.899 5.240 4.340 0.001 0.000 0.255 53 R C -1.509 174.822 176.300 0.051 0.000 1.086 53 R CA -0.551 55.623 56.100 0.123 0.000 1.125 53 R CB 0.937 31.341 30.300 0.172 0.000 1.193 53 R HN 0.730 nan 8.270 nan 0.000 0.553 54 V N 1.051 120.991 119.914 0.043 0.000 2.577 54 V HA 0.277 4.398 4.120 0.001 0.000 0.294 54 V C -0.756 175.337 176.094 -0.002 0.000 1.052 54 V CA -0.975 61.332 62.300 0.011 0.000 0.891 54 V CB 1.236 33.066 31.823 0.012 0.000 1.017 54 V HN 0.741 nan 8.190 nan 0.000 0.436 55 R N 4.856 125.343 120.500 -0.021 0.000 2.387 55 R HA 0.518 4.859 4.340 0.001 0.000 0.321 55 R C -1.182 175.102 176.300 -0.026 0.000 1.174 55 R CA 0.367 56.451 56.100 -0.027 0.000 1.002 55 R CB -0.615 29.663 30.300 -0.036 0.000 1.028 55 R HN 0.747 nan 8.270 nan 0.000 0.482 56 L N 3.650 124.861 121.223 -0.020 0.000 2.476 56 L HA 0.331 4.671 4.340 0.001 0.000 0.269 56 L C -0.286 176.580 176.870 -0.007 0.000 0.965 56 L CA -0.846 53.982 54.840 -0.019 0.000 0.845 56 L CB 2.467 44.508 42.059 -0.030 0.000 1.259 56 L HN 0.454 nan 8.230 nan 0.000 0.403 57 T N 1.721 116.271 114.554 -0.006 0.000 2.825 57 T HA 0.091 4.442 4.350 0.001 0.000 0.270 57 T C 0.760 175.470 174.700 0.016 0.000 0.919 57 T CA 0.548 62.650 62.100 0.004 0.000 1.159 57 T CB -0.314 68.555 68.868 0.000 0.000 0.889 57 T HN 0.617 nan 8.240 nan 0.000 0.565 58 N N 1.145 119.866 118.700 0.034 0.000 2.166 58 N HA 0.240 4.980 4.740 0.001 0.000 0.222 58 N C 1.582 177.141 175.510 0.080 0.000 1.282 58 N CA 0.199 53.282 53.050 0.055 0.000 0.890 58 N CB 0.963 39.494 38.487 0.072 0.000 1.114 58 N HN 0.713 nan 8.380 nan 0.000 0.494 59 G N 0.900 109.755 108.800 0.092 0.000 2.349 59 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 59 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 59 G C -0.201 174.851 174.900 0.254 0.000 1.044 59 G CA -0.142 45.036 45.100 0.130 0.000 0.633 59 G HN 0.234 nan 8.290 nan 0.000 0.506 60 F N 1.540 121.505 119.950 0.024 0.000 2.629 60 F HA 0.636 5.163 4.527 0.000 0.000 0.316 60 F C 0.220 176.042 175.800 0.037 0.000 1.081 60 F CA -0.974 57.041 58.000 0.026 0.000 0.954 60 F CB 1.370 40.383 39.000 0.022 0.000 1.337 60 F HN 0.163 nan 8.300 nan 0.000 0.474 61 E N 1.386 121.502 120.200 -0.140 0.000 2.458 61 E HA 0.410 4.760 4.350 0.001 0.000 0.264 61 E C -1.110 175.559 176.600 0.114 0.000 1.097 61 E CA 0.165 56.518 56.400 -0.079 0.000 0.973 61 E CB 0.839 30.384 29.700 -0.258 0.000 0.963 61 E HN 0.415 nan 8.360 nan 0.000 0.451 62 V N -1.720 118.257 119.914 0.105 0.000 3.120 62 V HA 0.735 4.855 4.120 0.001 0.000 0.303 62 V C -0.566 175.622 176.094 0.156 0.000 1.238 62 V CA -0.890 61.505 62.300 0.159 0.000 1.008 62 V CB 1.863 33.810 31.823 0.207 0.000 1.064 62 V HN 0.867 nan 8.190 nan 0.000 0.434 63 T N -0.575 114.093 114.554 0.190 0.000 2.900 63 T HA 0.884 5.234 4.350 0.001 0.000 0.303 63 T C -0.588 174.245 174.700 0.223 0.000 1.142 63 T CA -0.519 61.691 62.100 0.183 0.000 1.007 63 T CB 1.965 70.923 68.868 0.150 0.000 1.156 63 T HN 1.302 nan 8.240 nan 0.000 0.490 64 S N 0.513 116.340 115.700 0.212 0.000 2.541 64 S HA 0.589 5.059 4.470 0.001 0.000 0.271 64 S C -1.888 172.860 174.600 0.248 0.000 1.133 64 S CA -0.827 57.520 58.200 0.245 0.000 0.876 64 S CB 1.437 64.769 63.200 0.219 0.000 1.105 64 S HN 0.781 nan 8.310 nan 0.000 0.470 65 Y N 2.626 123.015 120.300 0.147 0.000 2.374 65 Y HA 0.423 4.973 4.550 0.001 0.000 0.322 65 Y C 1.242 177.214 175.900 0.121 0.000 1.275 65 Y CA -1.086 57.092 58.100 0.131 0.000 1.307 65 Y CB 0.476 39.029 38.460 0.155 0.000 1.282 65 Y HN 0.637 nan 8.280 nan 0.000 0.509 66 I N 1.149 121.142 120.570 -0.962 0.000 3.241 66 I HA 0.123 4.294 4.170 0.001 0.000 0.280 66 I C 1.619 177.495 176.117 -0.400 0.000 1.320 66 I CA 0.668 61.598 61.300 -0.617 0.000 1.413 66 I CB -1.462 36.198 38.000 -0.567 0.000 1.060 66 I HN 0.907 nan 8.210 nan 0.000 0.500 67 G N 0.173 108.799 108.800 -0.291 0.000 3.019 67 G HA2 -0.187 3.774 3.960 0.001 0.000 0.231 67 G HA3 -0.187 3.774 3.960 0.001 0.000 0.231 67 G C 0.846 175.782 174.900 0.061 0.000 1.225 67 G CA 0.546 45.671 45.100 0.042 0.000 0.845 67 G HN 1.460 nan 8.290 nan 0.000 0.527 68 G N -1.026 107.768 108.800 -0.009 0.000 2.325 68 G HA2 0.609 4.569 3.960 0.001 0.000 0.295 68 G HA3 0.609 4.569 3.960 0.001 0.000 0.295 68 G C -0.414 174.451 174.900 -0.057 0.000 1.274 68 G CA 0.435 45.532 45.100 -0.005 0.000 0.857 68 G HN 1.342 nan 8.290 nan 0.000 0.499 69 E N -0.755 119.399 120.200 -0.075 0.000 2.534 69 E HA 0.377 4.728 4.350 0.001 0.000 0.264 69 E C 0.406 176.967 176.600 -0.065 0.000 0.981 69 E CA 0.473 56.831 56.400 -0.070 0.000 0.948 69 E CB 0.591 30.237 29.700 -0.090 0.000 0.934 69 E HN 2.200 nan 8.360 nan 0.000 0.459 70 G N 2.268 111.050 108.800 -0.031 0.000 2.244 70 G HA2 -0.134 3.826 3.960 0.001 0.000 0.236 70 G HA3 -0.134 3.826 3.960 0.001 0.000 0.236 70 G C -0.116 174.777 174.900 -0.012 0.000 1.632 70 G CA -0.037 45.053 45.100 -0.017 0.000 1.231 70 G HN 0.770 nan 8.290 nan 0.000 0.635 71 H N 1.931 120.980 119.070 -0.035 0.000 2.289 71 H HA -0.122 4.434 4.556 0.001 0.000 0.294 71 H C 1.830 177.143 175.328 -0.024 0.000 1.095 71 H CA 2.400 58.431 56.048 -0.028 0.000 1.256 71 H CB 0.232 29.982 29.762 -0.021 0.000 1.359 71 H HN 0.431 nan 8.280 nan 0.000 0.487 72 N N 0.858 119.474 118.700 -0.141 0.000 3.127 72 N HA -0.034 4.707 4.740 0.001 0.000 0.317 72 N C -0.808 174.633 175.510 -0.115 0.000 1.242 72 N CA -0.090 52.878 53.050 -0.137 0.000 1.203 72 N CB -0.832 37.660 38.487 0.008 0.000 1.462 72 N HN 0.272 nan 8.380 nan 0.000 0.546 73 L N 1.532 122.661 121.223 -0.157 0.000 2.376 73 L HA 0.200 4.540 4.340 0.001 0.000 0.250 73 L C 0.216 177.036 176.870 -0.084 0.000 1.335 73 L CA 0.202 54.979 54.840 -0.104 0.000 1.214 73 L CB -0.523 41.467 42.059 -0.115 0.000 1.395 73 L HN 0.303 nan 8.230 nan 0.000 0.424 74 Q N 1.252 121.022 119.800 -0.049 0.000 2.286 74 Q HA -0.025 4.316 4.340 0.001 0.000 0.257 74 Q C 0.887 176.897 176.000 0.016 0.000 0.941 74 Q CA 0.082 55.877 55.803 -0.015 0.000 0.912 74 Q CB 1.245 29.983 28.738 0.000 0.000 1.192 74 Q HN 0.638 nan 8.270 nan 0.000 0.410 75 E N 2.884 123.092 120.200 0.014 0.000 2.394 75 E HA -0.235 4.115 4.350 0.001 0.000 0.202 75 E C 0.597 177.172 176.600 -0.042 0.000 1.029 75 E CA 0.986 57.370 56.400 -0.027 0.000 0.855 75 E CB 0.250 29.915 29.700 -0.058 0.000 0.770 75 E HN 0.599 nan 8.360 nan 0.000 0.527 76 H N -1.055 117.991 119.070 -0.042 0.000 2.563 76 H HA 0.116 4.673 4.556 0.001 0.000 0.264 76 H C 0.882 176.193 175.328 -0.028 0.000 0.957 76 H CA -0.099 55.929 56.048 -0.033 0.000 1.173 76 H CB 0.573 30.318 29.762 -0.029 0.000 1.420 76 H HN -0.018 nan 8.280 nan 0.000 0.551 77 S N 0.711 116.459 115.700 0.080 0.000 2.614 77 S HA 0.165 4.635 4.470 0.001 0.000 0.265 77 S C 0.472 175.080 174.600 0.014 0.000 1.303 77 S CA -0.335 57.887 58.200 0.035 0.000 1.000 77 S CB 1.242 64.453 63.200 0.017 0.000 0.935 77 S HN 0.128 nan 8.310 nan 0.000 0.551 78 V N 5.786 125.705 119.914 0.008 0.000 2.719 78 V HA 0.291 4.412 4.120 0.001 0.000 0.330 78 V C -0.185 175.909 176.094 0.001 0.000 1.224 78 V CA -0.674 61.626 62.300 0.000 0.000 1.314 78 V CB -0.016 31.806 31.823 -0.001 0.000 1.416 78 V HN 0.793 nan 8.190 nan 0.000 0.651 79 I N -0.093 120.479 120.570 0.004 0.000 3.437 79 I HA 0.328 4.498 4.170 0.001 0.000 0.274 79 I C -0.191 175.931 176.117 0.008 0.000 1.215 79 I CA 0.087 61.392 61.300 0.009 0.000 1.215 79 I CB 0.032 38.040 38.000 0.013 0.000 1.441 79 I HN 0.062 nan 8.210 nan 0.000 0.677 80 L N 2.117 123.350 121.223 0.017 0.000 2.334 80 L HA 0.453 4.793 4.340 0.001 0.000 0.275 80 L C -0.037 176.844 176.870 0.017 0.000 1.036 80 L CA -0.680 54.166 54.840 0.010 0.000 0.807 80 L CB 1.472 43.541 42.059 0.017 0.000 1.231 80 L HN 0.419 nan 8.230 nan 0.000 0.438 81 I N 2.540 123.102 120.570 -0.014 0.000 2.441 81 I HA 0.519 4.689 4.170 0.001 0.000 0.295 81 I C 0.106 176.194 176.117 -0.048 0.000 0.994 81 I CA -0.606 60.671 61.300 -0.038 0.000 1.144 81 I CB 1.762 39.689 38.000 -0.122 0.000 1.314 81 I HN 0.663 nan 8.210 nan 0.000 0.445 82 R N 2.756 123.228 120.500 -0.047 0.000 2.774 82 R HA 0.813 5.153 4.340 0.001 0.000 0.272 82 R C -0.255 175.978 176.300 -0.113 0.000 1.000 82 R CA -0.952 55.104 56.100 -0.074 0.000 0.906 82 R CB 0.970 31.248 30.300 -0.037 0.000 1.227 82 R HN 0.601 nan 8.270 nan 0.000 0.468 83 G N -0.606 108.195 108.800 0.001 0.000 2.606 83 G HA2 0.442 4.403 3.960 0.001 0.000 0.252 83 G HA3 0.442 4.403 3.960 0.001 0.000 0.252 83 G C 0.104 174.881 174.900 -0.204 0.000 1.206 83 G CA -0.355 44.748 45.100 0.005 0.000 0.861 83 G HN 1.192 nan 8.290 nan 0.000 0.561 84 G N 0.012 108.748 108.800 -0.107 0.000 2.344 84 G HA2 0.028 3.988 3.960 0.001 0.000 0.252 84 G HA3 0.028 3.988 3.960 0.001 0.000 0.252 84 G C -0.279 174.684 174.900 0.105 0.000 1.415 84 G CA -0.794 44.337 45.100 0.052 0.000 1.224 84 G HN 0.670 nan 8.290 nan 0.000 0.616 85 R N 2.331 122.830 120.500 -0.003 0.000 2.308 85 R HA 0.373 4.713 4.340 0.001 0.000 0.325 85 R C 0.675 176.950 176.300 -0.043 0.000 1.161 85 R CA -0.274 55.801 56.100 -0.041 0.000 1.022 85 R CB 0.521 30.766 30.300 -0.091 0.000 1.091 85 R HN 0.338 nan 8.270 nan 0.000 0.497 86 V N 6.684 126.558 119.914 -0.066 0.000 2.617 86 V HA -0.107 4.014 4.120 0.001 0.000 0.304 86 V C 1.980 178.011 176.094 -0.104 0.000 1.040 86 V CA 0.276 62.515 62.300 -0.101 0.000 1.149 86 V CB 0.843 32.561 31.823 -0.176 0.000 0.914 86 V HN 0.662 nan 8.190 nan 0.000 0.487 87 K N 3.093 123.450 120.400 -0.072 0.000 2.280 87 K HA -0.203 4.117 4.320 0.001 0.000 0.202 87 K C 1.007 177.570 176.600 -0.063 0.000 1.047 87 K CA 1.800 58.052 56.287 -0.058 0.000 0.942 87 K CB -0.335 32.141 32.500 -0.040 0.000 0.739 87 K HN 0.654 nan 8.250 nan 0.000 0.457 88 D N 0.587 120.940 120.400 -0.079 0.000 2.292 88 D HA -0.106 4.535 4.640 0.001 0.000 0.205 88 D C 0.032 176.289 176.300 -0.072 0.000 0.994 88 D CA 0.932 54.886 54.000 -0.075 0.000 0.897 88 D CB 0.113 40.849 40.800 -0.108 0.000 0.907 88 D HN 0.130 nan 8.370 nan 0.000 0.467 89 L N 1.077 122.247 121.223 -0.088 0.000 2.415 89 L HA 0.322 4.663 4.340 0.001 0.000 0.268 89 L C -2.206 174.632 176.870 -0.054 0.000 0.984 89 L CA -1.507 53.287 54.840 -0.077 0.000 0.853 89 L CB 1.611 43.592 42.059 -0.130 0.000 1.215 89 L HN -0.137 nan 8.230 nan 0.000 0.419 90 P HA 0.269 nan 4.420 nan 0.000 0.274 90 P C 0.805 178.091 177.300 -0.023 0.000 1.246 90 P CA 0.566 63.648 63.100 -0.031 0.000 0.795 90 P CB 1.513 33.198 31.700 -0.025 0.000 1.006 91 G N -0.077 108.710 108.800 -0.023 0.000 2.855 91 G HA2 -0.294 3.667 3.960 0.001 0.000 0.231 91 G HA3 -0.294 3.667 3.960 0.001 0.000 0.231 91 G C 0.259 175.155 174.900 -0.006 0.000 1.242 91 G CA 0.482 45.576 45.100 -0.009 0.000 0.789 91 G HN 0.617 nan 8.290 nan 0.000 0.517 92 V N 1.784 121.696 119.914 -0.004 0.000 2.872 92 V HA 0.399 4.519 4.120 0.001 0.000 0.307 92 V C 1.434 177.468 176.094 -0.100 0.000 1.072 92 V CA 0.913 63.213 62.300 0.000 0.000 1.148 92 V CB 1.457 33.302 31.823 0.037 0.000 0.954 92 V HN 0.478 nan 8.190 nan 0.000 0.490 93 R N 2.036 122.410 120.500 -0.210 0.000 2.541 93 R HA 0.275 4.616 4.340 0.001 0.000 0.332 93 R C -1.155 174.609 176.300 -0.893 0.000 0.951 93 R CA 0.082 55.849 56.100 -0.555 0.000 1.136 93 R CB 0.715 30.602 30.300 -0.688 0.000 1.449 93 R HN 0.706 nan 8.270 nan 0.000 0.531 94 Y N -0.071 120.236 120.300 0.011 0.000 2.609 94 Y HA 0.344 4.895 4.550 0.001 0.000 0.336 94 Y C 0.244 176.158 175.900 0.023 0.000 1.129 94 Y CA -1.411 56.654 58.100 -0.058 0.000 1.040 94 Y CB 1.147 39.582 38.460 -0.043 0.000 1.310 94 Y HN 0.005 nan 8.280 nan 0.000 0.460 95 H N -1.614 117.618 119.070 0.271 0.000 2.679 95 H HA 0.661 5.218 4.556 0.001 0.000 0.367 95 H C -0.744 174.692 175.328 0.181 0.000 1.162 95 H CA -0.874 55.333 56.048 0.265 0.000 1.181 95 H CB 1.921 31.862 29.762 0.298 0.000 1.693 95 H HN 0.680 nan 8.280 nan 0.000 0.538 96 T N -0.688 114.056 114.554 0.317 0.000 2.788 96 T HA 0.289 4.639 4.350 0.001 0.000 0.287 96 T C 0.203 175.042 174.700 0.231 0.000 1.007 96 T CA -0.800 61.418 62.100 0.195 0.000 1.005 96 T CB 1.372 70.297 68.868 0.096 0.000 1.012 96 T HN 0.443 nan 8.240 nan 0.000 0.530 97 V N 2.837 122.840 119.914 0.148 0.000 2.376 97 V HA 0.610 4.731 4.120 0.001 0.000 0.287 97 V C 0.114 176.260 176.094 0.087 0.000 1.015 97 V CA -0.973 61.404 62.300 0.128 0.000 0.834 97 V CB 0.925 32.815 31.823 0.112 0.000 1.001 97 V HN 1.013 nan 8.190 nan 0.000 0.428 98 R N 4.465 125.014 120.500 0.082 0.000 2.546 98 R HA 0.449 4.790 4.340 0.001 0.000 0.320 98 R C 1.166 177.488 176.300 0.037 0.000 1.021 98 R CA 0.585 56.710 56.100 0.043 0.000 1.088 98 R CB -0.075 30.235 30.300 0.016 0.000 1.278 98 R HN 0.595 nan 8.270 nan 0.000 0.557 99 G N 0.004 108.837 108.800 0.056 0.000 2.551 99 G HA2 0.206 4.167 3.960 0.001 0.000 0.216 99 G HA3 0.206 4.167 3.960 0.001 0.000 0.216 99 G C 0.691 175.611 174.900 0.034 0.000 1.137 99 G CA 0.277 45.408 45.100 0.050 0.000 0.798 99 G HN 0.542 nan 8.290 nan 0.000 0.536 100 A N -0.305 122.533 122.820 0.030 0.000 2.261 100 A HA 0.627 4.948 4.320 0.001 0.000 0.275 100 A C 1.125 178.718 177.584 0.014 0.000 1.246 100 A CA 0.109 52.159 52.037 0.021 0.000 0.810 100 A CB -0.084 18.927 19.000 0.020 0.000 1.168 100 A HN 0.720 nan 8.150 nan 0.000 0.506 101 L N -2.608 118.621 121.223 0.010 0.000 6.828 101 L HA -0.310 4.030 4.340 0.001 0.000 0.053 101 L C 0.618 177.491 176.870 0.004 0.000 1.638 101 L CA 1.228 56.072 54.840 0.006 0.000 1.687 101 L CB -0.834 41.229 42.059 0.006 0.000 2.704 101 L HN 0.817 nan 8.230 nan 0.000 1.061 102 D N -0.950 119.451 120.400 0.001 0.000 2.328 102 D HA 0.093 4.733 4.640 0.001 0.000 0.226 102 D C 1.425 177.724 176.300 -0.002 0.000 1.066 102 D CA 0.675 54.674 54.000 -0.002 0.000 0.861 102 D CB -0.045 40.751 40.800 -0.006 0.000 0.912 102 D HN 0.424 nan 8.370 nan 0.000 0.521 103 C N -0.232 119.067 119.300 -0.001 0.000 2.468 103 C HA -0.034 4.427 4.460 0.001 0.000 0.277 103 C C 2.247 177.233 174.990 -0.007 0.000 1.400 103 C CA 0.470 59.484 59.018 -0.007 0.000 1.770 103 C CB -0.583 27.152 27.740 -0.008 0.000 1.905 103 C HN 0.479 nan 8.230 nan 0.000 0.519 104 S N -0.911 114.788 115.700 -0.002 0.000 2.859 104 S HA -0.333 4.137 4.470 0.001 0.000 0.245 104 S C 1.517 176.112 174.600 -0.009 0.000 1.352 104 S CA 2.810 61.008 58.200 -0.003 0.000 2.857 104 S CB -1.759 61.438 63.200 -0.004 0.000 1.421 104 S HN 1.741 nan 8.310 nan 0.000 0.495 105 G N 1.196 109.984 108.800 -0.020 0.000 2.952 105 G HA2 -0.421 3.540 3.960 0.001 0.000 0.346 105 G HA3 -0.421 3.540 3.960 0.001 0.000 0.346 105 G C 0.513 175.373 174.900 -0.067 0.000 1.191 105 G CA 1.220 46.293 45.100 -0.044 0.000 0.961 105 G HN 1.787 nan 8.290 nan 0.000 0.588 106 V N 2.510 122.366 119.914 -0.097 0.000 2.529 106 V HA 0.169 4.290 4.120 0.001 0.000 0.249 106 V C 0.897 176.954 176.094 -0.062 0.000 1.021 106 V CA 1.328 63.557 62.300 -0.118 0.000 1.203 106 V CB -0.355 31.389 31.823 -0.132 0.000 1.136 106 V HN 0.435 nan 8.190 nan 0.000 0.474 107 K N 4.405 124.773 120.400 -0.054 0.000 2.263 107 K HA 0.273 4.593 4.320 0.001 0.000 0.282 107 K C 0.459 177.038 176.600 -0.036 0.000 1.089 107 K CA -0.360 55.907 56.287 -0.033 0.000 0.907 107 K CB 0.551 33.036 32.500 -0.024 0.000 1.148 107 K HN 0.645 nan 8.250 nan 0.000 0.470 108 D N 0.357 120.740 120.400 -0.028 0.000 2.758 108 D HA -0.246 4.394 4.640 0.001 0.000 0.191 108 D C 0.256 176.541 176.300 -0.025 0.000 1.036 108 D CA 1.038 55.025 54.000 -0.022 0.000 1.030 108 D CB -0.444 40.346 40.800 -0.016 0.000 1.109 108 D HN 0.571 nan 8.370 nan 0.000 0.430 109 R N 2.396 122.872 120.500 -0.040 0.000 2.842 109 R HA -0.061 4.279 4.340 0.001 0.000 0.260 109 R C 2.077 178.361 176.300 -0.026 0.000 1.495 109 R CA 0.311 56.385 56.100 -0.043 0.000 1.024 109 R CB 0.203 30.456 30.300 -0.079 0.000 1.147 109 R HN 0.163 nan 8.270 nan 0.000 0.553 110 K N 2.540 122.934 120.400 -0.010 0.000 2.293 110 K HA -0.256 4.065 4.320 0.001 0.000 0.204 110 K C 0.476 177.086 176.600 0.016 0.000 1.045 110 K CA 1.665 57.954 56.287 0.003 0.000 0.933 110 K CB 0.079 32.581 32.500 0.003 0.000 0.736 110 K HN 0.570 nan 8.250 nan 0.000 0.463 111 Q N 0.600 120.410 119.800 0.017 0.000 2.436 111 Q HA 0.152 4.493 4.340 0.001 0.000 0.209 111 Q C 1.899 177.940 176.000 0.068 0.000 0.965 111 Q CA 1.049 56.873 55.803 0.035 0.000 0.910 111 Q CB -0.130 28.625 28.738 0.027 0.000 0.980 111 Q HN 0.512 nan 8.270 nan 0.000 0.491 112 A N 0.864 123.731 122.820 0.079 0.000 2.259 112 A HA -0.153 4.168 4.320 0.001 0.000 0.212 112 A C 1.769 179.454 177.584 0.169 0.000 1.178 112 A CA 0.834 52.980 52.037 0.182 0.000 0.734 112 A CB -0.461 18.628 19.000 0.149 0.000 0.774 112 A HN 0.227 nan 8.150 nan 0.000 0.481 113 R N 1.609 122.165 120.500 0.094 0.000 2.292 113 R HA -0.265 4.075 4.340 0.001 0.000 0.223 113 R C 2.324 178.660 176.300 0.061 0.000 1.088 113 R CA 3.212 59.349 56.100 0.062 0.000 0.849 113 R CB -0.992 29.333 30.300 0.042 0.000 0.852 113 R HN 0.546 nan 8.270 nan 0.000 0.424 114 S N -0.693 115.032 115.700 0.042 0.000 2.470 114 S HA 0.027 4.498 4.470 0.001 0.000 0.225 114 S C 1.901 176.506 174.600 0.009 0.000 1.006 114 S CA 0.745 58.961 58.200 0.025 0.000 0.934 114 S CB -0.155 63.050 63.200 0.007 0.000 0.778 114 S HN 0.445 nan 8.310 nan 0.000 0.517 115 K N 0.162 120.569 120.400 0.011 0.000 2.127 115 K HA -0.158 4.162 4.320 0.001 0.000 0.208 115 K C 0.706 177.078 176.600 -0.381 0.000 1.047 115 K CA 1.972 58.188 56.287 -0.118 0.000 0.927 115 K CB -0.164 32.317 32.500 -0.033 0.000 0.716 115 K HN 0.673 nan 8.250 nan 0.000 0.450 116 Y N -2.345 117.961 120.300 0.011 0.000 2.476 116 Y HA 0.246 4.796 4.550 0.001 0.000 0.261 116 Y C 0.177 176.084 175.900 0.011 0.000 1.077 116 Y CA -0.078 58.029 58.100 0.012 0.000 1.240 116 Y CB 1.993 40.458 38.460 0.009 0.000 1.317 116 Y HN 0.087 nan 8.280 nan 0.000 0.540 117 G N 1.678 110.570 108.800 0.155 0.000 2.860 117 G HA2 0.145 4.105 3.960 0.001 0.000 0.547 117 G HA3 0.145 4.105 3.960 0.001 0.000 0.547 117 G C -0.963 173.984 174.900 0.079 0.000 1.103 117 G CA -0.357 44.798 45.100 0.091 0.000 1.126 117 G HN 0.720 nan 8.290 nan 0.000 0.490 118 V N -0.303 119.648 119.914 0.062 0.000 3.049 118 V HA 0.956 5.077 4.120 0.001 0.000 0.309 118 V C 0.063 176.176 176.094 0.031 0.000 1.148 118 V CA -0.829 61.496 62.300 0.041 0.000 0.990 118 V CB 2.199 34.045 31.823 0.038 0.000 1.039 118 V HN 1.255 nan 8.190 nan 0.000 0.430 119 K N 2.746 123.160 120.400 0.022 0.000 2.098 119 K HA 0.507 4.828 4.320 0.001 0.000 0.244 119 K C -0.312 176.297 176.600 0.015 0.000 1.014 119 K CA -0.443 55.854 56.287 0.017 0.000 0.917 119 K CB 1.121 33.628 32.500 0.013 0.000 1.072 119 K HN 0.886 nan 8.250 nan 0.000 0.477 120 R N 1.382 121.889 120.500 0.012 0.000 2.490 120 R HA 0.224 4.565 4.340 0.001 0.000 0.280 120 R C -1.581 174.724 176.300 0.008 0.000 1.077 120 R CA -1.479 54.628 56.100 0.011 0.000 1.065 120 R CB 0.234 30.540 30.300 0.010 0.000 1.003 120 R HN 0.657 nan 8.270 nan 0.000 0.470 121 P HA -0.056 nan 4.420 nan 0.000 0.281 121 P C -0.836 176.466 177.300 0.004 0.000 1.274 121 P CA -0.162 62.941 63.100 0.005 0.000 0.794 121 P CB 0.441 32.144 31.700 0.005 0.000 1.201 122 K N 0.108 120.510 120.400 0.003 0.000 2.062 122 K HA 0.280 4.600 4.320 0.001 0.000 0.251 122 K C 0.582 177.184 176.600 0.003 0.000 1.113 122 K CA -0.127 56.161 56.287 0.003 0.000 1.096 122 K CB -0.606 31.895 32.500 0.002 0.000 1.099 122 K HN 0.411 nan 8.250 nan 0.000 0.350 123 A N 0.000 122.822 122.820 0.004 0.000 2.254 123 A HA 0.000 4.321 4.320 0.001 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486