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 2z0p_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIPX XXXXXXXMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.088 52.037 0.085 0.000 0.836 2 A CB 0.000 19.110 19.000 0.184 0.000 0.831 3 A N 1.294 124.127 122.820 0.021 0.000 2.466 3 A HA 0.548 4.868 4.320 0.000 0.000 0.238 3 A C 0.340 177.931 177.584 0.012 0.000 1.074 3 A CA 0.098 52.141 52.037 0.010 0.000 0.774 3 A CB 0.199 19.196 19.000 -0.006 0.000 1.015 3 A HN 1.648 nan 8.150 nan 0.000 0.498 4 V N 3.694 123.617 119.914 0.015 0.000 2.385 4 V HA 0.100 4.220 4.120 0.000 0.000 0.269 4 V C 1.176 177.264 176.094 -0.010 0.000 1.043 4 V CA 0.088 62.401 62.300 0.022 0.000 0.906 4 V CB 0.717 32.565 31.823 0.042 0.000 0.995 4 V HN 0.814 nan 8.190 nan 0.000 0.467 5 I N 4.628 125.175 120.570 -0.039 0.000 2.233 5 I HA 0.021 4.191 4.170 0.000 0.000 0.243 5 I C 0.512 176.546 176.117 -0.137 0.000 1.093 5 I CA 1.384 62.628 61.300 -0.092 0.000 1.380 5 I CB 0.076 37.998 38.000 -0.130 0.000 1.067 5 I HN 0.373 nan 8.210 nan 0.000 0.413 6 L N -0.337 120.785 121.223 -0.169 0.000 2.415 6 L HA 0.483 4.823 4.340 0.000 0.000 0.256 6 L C -0.914 176.032 176.870 0.127 0.000 1.010 6 L CA -0.595 54.130 54.840 -0.191 0.000 0.826 6 L CB 2.832 44.399 42.059 -0.820 0.000 1.405 6 L HN -0.025 nan 8.230 nan 0.000 0.410 7 E N 1.065 121.454 120.200 0.315 0.000 2.378 7 E HA 0.505 4.855 4.350 0.000 0.000 0.282 7 E C -1.863 174.931 176.600 0.322 0.000 0.910 7 E CA -0.128 56.499 56.400 0.380 0.000 0.816 7 E CB 1.814 31.628 29.700 0.191 0.000 1.359 7 E HN 0.580 nan 8.360 nan 0.000 0.397 8 S N 3.110 118.970 115.700 0.266 0.000 2.627 8 S HA 0.575 5.045 4.470 0.000 0.000 0.283 8 S C -0.598 173.767 174.600 -0.391 0.000 1.127 8 S CA -0.670 57.393 58.200 -0.227 0.000 0.863 8 S CB 1.185 63.928 63.200 -0.762 0.000 1.121 8 S HN 0.480 nan 8.310 nan 0.000 0.479 9 I N 2.419 122.750 120.570 -0.399 0.000 2.321 9 I HA 0.461 4.631 4.170 0.000 0.000 0.291 9 I C -1.271 174.734 176.117 -0.187 0.000 0.998 9 I CA -0.105 61.078 61.300 -0.196 0.000 1.227 9 I CB 0.541 38.463 38.000 -0.130 0.000 1.368 9 I HN 0.418 nan 8.210 nan 0.000 0.466 10 F N 5.708 125.651 119.950 -0.012 0.000 2.691 10 F HA 0.557 5.084 4.527 -0.000 0.000 0.334 10 F C -0.531 175.020 175.800 -0.415 0.000 1.107 10 F CA -1.010 56.869 58.000 -0.203 0.000 0.991 10 F CB 1.246 39.991 39.000 -0.425 0.000 1.400 10 F HN 0.112 nan 8.300 nan 0.000 0.503 11 L N 2.261 123.300 121.223 -0.306 0.000 2.313 11 L HA 0.520 4.860 4.340 0.000 0.000 0.283 11 L C -0.735 176.202 176.870 0.112 0.000 1.013 11 L CA -0.404 54.272 54.840 -0.275 0.000 0.816 11 L CB 0.800 42.562 42.059 -0.496 0.000 1.236 11 L HN 0.656 nan 8.230 nan 0.000 0.419 12 K N 4.132 124.618 120.400 0.144 0.000 2.259 12 K HA 0.643 4.963 4.320 0.000 0.000 0.249 12 K C -0.752 175.876 176.600 0.046 0.000 0.942 12 K CA -0.950 55.431 56.287 0.157 0.000 0.816 12 K CB 2.001 34.554 32.500 0.089 0.000 1.155 12 K HN 0.502 nan 8.250 nan 0.000 0.428 13 R N 1.083 121.590 120.500 0.011 0.000 2.404 13 R HA 0.125 4.465 4.340 0.000 0.000 0.291 13 R C -0.378 175.792 176.300 -0.217 0.000 1.025 13 R CA -0.381 55.479 56.100 -0.400 0.000 0.991 13 R CB 1.522 31.658 30.300 -0.274 0.000 1.053 13 R HN 0.827 nan 8.270 nan 0.000 0.479 14 S N 1.784 117.310 115.700 -0.290 0.000 2.552 14 S HA -0.050 4.420 4.470 0.000 0.000 0.289 14 S C 0.936 175.496 174.600 -0.066 0.000 1.304 14 S CA 0.155 58.275 58.200 -0.133 0.000 1.063 14 S CB 0.815 63.940 63.200 -0.125 0.000 0.848 14 S HN 0.698 nan 8.310 nan 0.000 0.499 15 Q N 2.360 122.142 119.800 -0.030 0.000 2.311 15 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 15 Q C 0.002 175.967 176.000 -0.060 0.000 0.954 15 Q CA 0.332 56.117 55.803 -0.030 0.000 0.885 15 Q CB -0.068 28.675 28.738 0.007 0.000 0.963 15 Q HN 0.829 nan 8.270 nan 0.000 0.471 16 Q N 0.097 119.873 119.800 -0.039 0.000 2.459 16 Q HA -0.231 4.109 4.340 0.000 0.000 0.322 16 Q C 0.220 176.182 176.000 -0.063 0.000 1.427 16 Q CA 0.327 56.106 55.803 -0.039 0.000 0.861 16 Q CB -0.785 27.941 28.738 -0.021 0.000 1.137 16 Q HN 0.359 nan 8.270 nan 0.000 0.394 17 K N 0.262 120.636 120.400 -0.044 0.000 2.062 17 K HA -0.025 4.295 4.320 0.000 0.000 0.205 17 K C 0.480 177.056 176.600 -0.040 0.000 1.051 17 K CA 0.866 57.123 56.287 -0.049 0.000 0.941 17 K CB 0.153 32.641 32.500 -0.019 0.000 0.719 17 K HN 0.132 nan 8.250 nan 0.000 0.440 18 K N 1.473 121.858 120.400 -0.024 0.000 2.156 18 K HA 0.161 4.481 4.320 0.000 0.000 0.271 18 K C 0.495 177.088 176.600 -0.012 0.000 0.995 18 K CA -0.100 56.177 56.287 -0.016 0.000 0.890 18 K CB 1.505 33.999 32.500 -0.010 0.000 1.073 18 K HN -0.080 nan 8.250 nan 0.000 0.454 19 K N 0.464 120.859 120.400 -0.007 0.000 2.281 19 K HA -0.105 4.215 4.320 0.000 0.000 0.203 19 K C 1.212 177.816 176.600 0.008 0.000 1.046 19 K CA 1.595 57.885 56.287 0.005 0.000 0.938 19 K CB 0.009 32.514 32.500 0.009 0.000 0.737 19 K HN 0.705 nan 8.250 nan 0.000 0.458 20 T N -1.951 112.605 114.554 0.003 0.000 3.252 20 T HA 0.105 4.455 4.350 0.000 0.000 0.250 20 T C 0.545 175.246 174.700 0.002 0.000 1.123 20 T CA -0.322 61.780 62.100 0.003 0.000 1.006 20 T CB 0.177 69.046 68.868 0.001 0.000 0.992 20 T HN -0.193 nan 8.240 nan 0.000 0.547 21 S N 2.879 118.580 115.700 0.002 0.000 2.578 21 S HA 0.581 5.051 4.470 0.000 0.000 0.283 21 S C -2.450 172.149 174.600 -0.001 0.000 1.195 21 S CA -1.081 57.118 58.200 -0.001 0.000 1.050 21 S CB 1.232 64.428 63.200 -0.006 0.000 1.012 21 S HN 0.278 nan 8.310 nan 0.000 0.511 22 P HA 0.199 nan 4.420 nan 0.000 0.277 22 P C -0.834 176.449 177.300 -0.029 0.000 1.240 22 P CA -0.625 62.469 63.100 -0.009 0.000 0.798 22 P CB 0.418 32.115 31.700 -0.005 0.000 0.979 23 L N 3.722 124.927 121.223 -0.030 0.000 2.512 23 L HA 0.232 4.572 4.340 0.000 0.000 0.247 23 L C -0.377 176.415 176.870 -0.129 0.000 1.204 23 L CA -0.014 54.779 54.840 -0.078 0.000 1.153 23 L CB -1.783 40.256 42.059 -0.032 0.000 1.415 23 L HN 0.491 nan 8.230 nan 0.000 0.406 24 N N 1.298 119.894 118.700 -0.174 0.000 2.531 24 N HA 0.480 5.220 4.740 0.000 0.000 0.290 24 N C -1.245 174.061 175.510 -0.340 0.000 1.257 24 N CA -0.544 52.441 53.050 -0.109 0.000 0.863 24 N CB 0.873 39.370 38.487 0.016 0.000 1.320 24 N HN -0.016 nan 8.380 nan 0.000 0.538 25 F N -0.440 119.464 119.950 -0.076 0.000 2.467 25 F HA 0.489 5.016 4.527 0.000 0.000 0.336 25 F C 0.321 176.081 175.800 -0.068 0.000 1.123 25 F CA -0.702 57.240 58.000 -0.096 0.000 0.964 25 F CB 1.659 40.544 39.000 -0.193 0.000 1.136 25 F HN 0.034 nan 8.300 nan 0.000 0.447 26 K N 2.282 122.735 120.400 0.089 0.000 2.259 26 K HA 0.360 4.680 4.320 0.000 0.000 0.252 26 K C -0.631 176.000 176.600 0.052 0.000 0.936 26 K CA -0.947 55.381 56.287 0.068 0.000 0.810 26 K CB 2.629 35.169 32.500 0.068 0.000 1.143 26 K HN 0.565 nan 8.250 nan 0.000 0.427 27 K N 2.917 123.338 120.400 0.034 0.000 2.297 27 K HA 0.195 4.515 4.320 0.000 0.000 0.286 27 K C -0.328 176.341 176.600 0.115 0.000 1.053 27 K CA -0.230 56.054 56.287 -0.004 0.000 0.940 27 K CB 0.596 33.096 32.500 0.001 0.000 1.019 27 K HN 0.359 nan 8.250 nan 0.000 0.475 28 R N 2.936 123.546 120.500 0.185 0.000 2.808 28 R HA 0.349 4.689 4.340 0.000 0.000 0.272 28 R C -1.243 175.267 176.300 0.350 0.000 0.995 28 R CA -1.187 55.075 56.100 0.270 0.000 0.917 28 R CB 1.169 31.603 30.300 0.222 0.000 1.217 28 R HN 0.442 nan 8.270 nan 0.000 0.471 29 L N 1.914 123.339 121.223 0.337 0.000 2.257 29 L HA 0.449 4.789 4.340 0.000 0.000 0.290 29 L C -1.232 175.906 176.870 0.446 0.000 1.044 29 L CA 0.014 55.051 54.840 0.328 0.000 0.810 29 L CB 0.209 42.454 42.059 0.310 0.000 1.193 29 L HN 0.330 nan 8.230 nan 0.000 0.425 30 F N 5.444 125.544 119.950 0.250 0.000 2.421 30 F HA 0.556 5.083 4.527 -0.000 0.000 0.337 30 F C -0.128 175.978 175.800 0.509 0.000 1.105 30 F CA -0.436 57.800 58.000 0.395 0.000 1.049 30 F CB 1.342 40.524 39.000 0.302 0.000 1.139 30 F HN 0.234 nan 8.300 nan 0.000 0.479 31 L N 4.388 126.035 121.223 0.707 0.000 2.362 31 L HA 0.573 4.913 4.340 0.000 0.000 0.271 31 L C -1.367 175.811 176.870 0.514 0.000 1.002 31 L CA -1.156 54.006 54.840 0.537 0.000 0.818 31 L CB 2.303 44.582 42.059 0.368 0.000 1.298 31 L HN 0.415 nan 8.230 nan 0.000 0.420 32 L N 2.955 124.372 121.223 0.322 0.000 2.372 32 L HA 0.546 4.886 4.340 0.000 0.000 0.273 32 L C -0.017 176.893 176.870 0.067 0.000 0.989 32 L CA 0.158 55.103 54.840 0.176 0.000 0.841 32 L CB 1.720 43.751 42.059 -0.047 0.000 1.225 32 L HN 0.730 nan 8.230 nan 0.000 0.414 33 T N 0.638 115.241 114.554 0.081 0.000 2.949 33 T HA 0.305 4.655 4.350 0.000 0.000 0.287 33 T C 0.942 175.621 174.700 -0.036 0.000 1.034 33 T CA -0.099 62.017 62.100 0.026 0.000 1.018 33 T CB 1.543 70.461 68.868 0.084 0.000 1.135 33 T HN 0.315 nan 8.240 nan 0.000 0.532 34 V N 0.692 120.511 119.914 -0.158 0.000 2.720 34 V HA -0.144 3.976 4.120 0.000 0.000 0.256 34 V C 2.052 177.984 176.094 -0.270 0.000 1.082 34 V CA 1.748 63.887 62.300 -0.268 0.000 1.101 34 V CB -1.182 30.369 31.823 -0.453 0.000 0.693 34 V HN 0.898 nan 8.190 nan 0.000 0.479 35 H N 1.150 120.195 119.070 -0.041 0.000 2.370 35 H HA 0.199 4.755 4.556 0.000 0.000 0.304 35 H C 0.915 176.241 175.328 -0.004 0.000 1.055 35 H CA 1.159 57.188 56.048 -0.031 0.000 1.373 35 H CB 0.242 29.988 29.762 -0.028 0.000 1.423 35 H HN 0.563 nan 8.280 nan 0.000 0.533 36 K N 0.121 120.609 120.400 0.147 0.000 2.533 36 K HA 0.469 4.789 4.320 0.000 0.000 0.272 36 K C -1.602 175.081 176.600 0.137 0.000 0.985 36 K CA -1.072 55.279 56.287 0.106 0.000 0.876 36 K CB 2.267 34.811 32.500 0.075 0.000 1.452 36 K HN -0.080 nan 8.250 nan 0.000 0.439 37 L N 1.417 122.727 121.223 0.145 0.000 2.316 37 L HA 0.483 4.823 4.340 0.000 0.000 0.280 37 L C -1.246 175.752 176.870 0.213 0.000 1.006 37 L CA 0.226 55.224 54.840 0.264 0.000 0.836 37 L CB 1.468 43.715 42.059 0.314 0.000 1.221 37 L HN 0.873 nan 8.230 nan 0.000 0.418 38 S N 3.170 118.999 115.700 0.215 0.000 2.634 38 S HA 0.857 5.327 4.470 0.000 0.000 0.296 38 S C -1.050 173.515 174.600 -0.058 0.000 1.104 38 S CA -0.666 57.514 58.200 -0.033 0.000 0.920 38 S CB 1.617 64.697 63.200 -0.200 0.000 1.111 38 S HN 0.552 nan 8.310 nan 0.000 0.493 39 Y N -1.369 118.605 120.300 -0.543 0.000 2.477 39 Y HA 0.855 5.404 4.550 -0.000 0.000 0.347 39 Y C -1.687 173.918 175.900 -0.491 0.000 0.981 39 Y CA -1.655 56.085 58.100 -0.600 0.000 1.033 39 Y CB 0.502 38.254 38.460 -1.181 0.000 1.245 39 Y HN 0.682 nan 8.280 nan 0.000 0.455 40 Y N -0.433 119.850 120.300 -0.029 0.000 2.576 40 Y HA 0.427 4.977 4.550 -0.000 0.000 0.346 40 Y C -0.020 175.937 175.900 0.094 0.000 1.018 40 Y CA -2.043 56.062 58.100 0.008 0.000 1.050 40 Y CB 1.562 40.041 38.460 0.032 0.000 1.280 40 Y HN 0.764 nan 8.280 nan 0.000 0.474 41 E N 0.805 121.151 120.200 0.244 0.000 2.373 41 E HA 0.079 4.430 4.350 0.000 0.000 0.267 41 E C -1.673 175.084 176.600 0.261 0.000 1.032 41 E CA -0.271 56.255 56.400 0.209 0.000 0.889 41 E CB 0.568 30.346 29.700 0.131 0.000 0.984 41 E HN 0.600 nan 8.360 nan 0.000 0.425 42 Y N 3.423 123.807 120.300 0.139 0.000 2.330 42 Y HA 0.195 4.745 4.550 0.000 0.000 0.336 42 Y C -0.761 175.217 175.900 0.130 0.000 1.036 42 Y CA -1.059 57.119 58.100 0.131 0.000 1.125 42 Y CB 1.291 39.841 38.460 0.149 0.000 1.194 42 Y HN 0.449 nan 8.280 nan 0.000 0.469 43 D N 5.940 126.027 120.400 -0.521 0.000 2.468 43 D HA 0.005 4.645 4.640 0.000 0.000 0.218 43 D C 0.661 176.657 176.300 -0.508 0.000 1.155 43 D CA -0.056 53.739 54.000 -0.343 0.000 0.924 43 D CB -0.310 40.356 40.800 -0.224 0.000 1.029 43 D HN 0.606 nan 8.370 nan 0.000 0.515 44 F N 3.351 123.117 119.950 -0.307 0.000 2.095 44 F HA -0.221 4.307 4.527 0.000 0.000 0.298 44 F C 1.838 177.607 175.800 -0.052 0.000 1.104 44 F CA 1.534 59.495 58.000 -0.065 0.000 1.232 44 F CB 0.312 39.389 39.000 0.128 0.000 0.987 44 F HN 0.301 nan 8.300 nan 0.000 0.475 45 E N 0.569 120.823 120.200 0.090 0.000 2.023 45 E HA -0.233 4.117 4.350 0.000 0.000 0.196 45 E C 2.277 178.796 176.600 -0.136 0.000 1.003 45 E CA 1.688 58.093 56.400 0.007 0.000 0.809 45 E CB -0.695 29.052 29.700 0.079 0.000 0.755 45 E HN 0.480 nan 8.360 nan 0.000 0.449 46 R N -0.210 120.209 120.500 -0.135 0.000 2.323 46 R HA 0.094 4.434 4.340 0.000 0.000 0.198 46 R C 0.750 176.941 176.300 -0.182 0.000 0.988 46 R CA 0.524 56.542 56.100 -0.137 0.000 1.041 46 R CB 0.019 30.256 30.300 -0.105 0.000 0.926 46 R HN 0.265 nan 8.270 nan 0.000 0.476 47 G N 2.374 111.007 108.800 -0.278 0.000 2.351 47 G HA2 -0.331 3.629 3.960 0.000 0.000 0.297 47 G HA3 -0.331 3.629 3.960 0.000 0.000 0.297 47 G C -0.343 174.449 174.900 -0.180 0.000 1.054 47 G CA 0.791 45.752 45.100 -0.232 0.000 1.123 47 G HN 0.516 nan 8.290 nan 0.000 0.512 48 R N -1.902 118.395 120.500 -0.339 0.000 2.752 48 R HA 0.662 5.002 4.340 0.000 0.000 0.277 48 R C -0.053 176.092 176.300 -0.259 0.000 1.024 48 R CA -0.987 55.002 56.100 -0.185 0.000 0.866 48 R CB 0.728 30.954 30.300 -0.124 0.000 1.278 48 R HN 0.496 nan 8.270 nan 0.000 0.473 49 R N 0.665 121.117 120.500 -0.080 0.000 2.441 49 R HA 0.564 4.904 4.340 0.000 0.000 0.284 49 R C -0.075 176.197 176.300 -0.046 0.000 1.070 49 R CA -0.021 56.059 56.100 -0.032 0.000 1.047 49 R CB 1.258 31.458 30.300 -0.167 0.000 1.016 49 R HN 0.734 nan 8.270 nan 0.000 0.477 50 G N 0.771 109.593 108.800 0.037 0.000 2.882 50 G HA2 0.095 4.055 3.960 0.000 0.000 0.164 50 G HA3 0.095 4.055 3.960 0.000 0.000 0.164 50 G C -0.750 174.234 174.900 0.140 0.000 1.429 50 G CA -0.783 44.349 45.100 0.053 0.000 1.059 50 G HN 0.643 nan 8.290 nan 0.000 0.581 51 S N -0.048 115.716 115.700 0.106 0.000 2.509 51 S HA 0.082 4.552 4.470 0.000 0.000 0.287 51 S C 0.594 175.247 174.600 0.089 0.000 1.248 51 S CA -0.250 58.003 58.200 0.088 0.000 1.089 51 S CB -0.229 62.993 63.200 0.036 0.000 0.900 51 S HN 0.487 nan 8.310 nan 0.000 0.496 52 K N 4.142 124.577 120.400 0.057 0.000 2.491 52 K HA 0.020 4.340 4.320 0.000 0.000 0.279 52 K C 0.479 176.885 176.600 -0.323 0.000 1.026 52 K CA 0.116 56.223 56.287 -0.301 0.000 1.070 52 K CB 0.319 32.611 32.500 -0.346 0.000 0.887 52 K HN 0.530 nan 8.250 nan 0.000 0.481 53 K N 2.209 122.332 120.400 -0.461 0.000 2.373 53 K HA 0.206 4.526 4.320 0.000 0.000 0.200 53 K C 0.297 176.511 176.600 -0.644 0.000 1.054 53 K CA 0.279 56.348 56.287 -0.363 0.000 1.065 53 K CB 1.449 33.874 32.500 -0.125 0.000 0.886 53 K HN 0.840 nan 8.250 nan 0.000 0.546 54 G N -0.275 107.841 108.800 -1.139 0.000 2.368 54 G HA2 0.360 4.321 3.960 0.000 0.000 0.293 54 G HA3 0.360 4.321 3.960 0.000 0.000 0.293 54 G C -1.574 172.659 174.900 -1.112 0.000 1.467 54 G CA -0.326 44.004 45.100 -1.284 0.000 0.804 54 G HN -0.088 nan 8.290 nan 0.000 0.535 55 S N -1.209 114.169 115.700 -0.538 0.000 2.552 55 S HA 0.727 5.197 4.470 0.000 0.000 0.272 55 S C -1.690 172.826 174.600 -0.140 0.000 1.150 55 S CA -0.657 57.377 58.200 -0.278 0.000 0.849 55 S CB 1.217 64.267 63.200 -0.249 0.000 1.113 55 S HN 0.816 nan 8.310 nan 0.000 0.458 56 I N 2.857 123.364 120.570 -0.106 0.000 2.478 56 I HA 0.321 4.491 4.170 0.000 0.000 0.287 56 I C -0.868 175.184 176.117 -0.108 0.000 1.042 56 I CA -0.792 60.383 61.300 -0.208 0.000 1.067 56 I CB 1.999 39.766 38.000 -0.388 0.000 1.233 56 I HN 0.566 nan 8.210 nan 0.000 0.431 57 D N 5.119 125.468 120.400 -0.085 0.000 2.450 57 D HA 0.014 4.654 4.640 0.000 0.000 0.247 57 D C 1.245 177.541 176.300 -0.007 0.000 1.162 57 D CA 0.175 54.164 54.000 -0.018 0.000 0.879 57 D CB 2.301 43.101 40.800 0.001 0.000 1.163 57 D HN 0.215 nan 8.370 nan 0.000 0.472 58 V N 3.351 123.283 119.914 0.030 0.000 2.490 58 V HA -0.267 3.853 4.120 0.000 0.000 0.250 58 V C 2.363 178.485 176.094 0.046 0.000 1.061 58 V CA 2.073 64.396 62.300 0.038 0.000 1.064 58 V CB -0.588 31.259 31.823 0.042 0.000 0.670 58 V HN 0.669 nan 8.190 nan 0.000 0.461 59 E N 0.349 120.580 120.200 0.051 0.000 2.333 59 E HA -0.237 4.113 4.350 0.000 0.000 0.198 59 E C 1.784 178.423 176.600 0.065 0.000 1.007 59 E CA 1.070 57.507 56.400 0.061 0.000 0.845 59 E CB -0.243 29.492 29.700 0.059 0.000 0.766 59 E HN 0.558 nan 8.360 nan 0.000 0.507 60 K N 0.565 121.004 120.400 0.064 0.000 2.426 60 K HA 0.185 4.505 4.320 0.000 0.000 0.193 60 K C 0.567 177.248 176.600 0.135 0.000 1.028 60 K CA 0.055 56.403 56.287 0.102 0.000 1.047 60 K CB 0.300 32.874 32.500 0.123 0.000 0.821 60 K HN 0.210 nan 8.250 nan 0.000 0.513 61 I N 2.086 122.714 120.570 0.097 0.000 2.496 61 I HA -0.052 4.118 4.170 0.000 0.000 0.285 61 I C 1.386 177.560 176.117 0.095 0.000 1.080 61 I CA 0.243 61.611 61.300 0.113 0.000 1.404 61 I CB 1.244 39.294 38.000 0.084 0.000 1.403 61 I HN 0.106 nan 8.210 nan 0.000 0.539 62 T N 0.909 115.522 114.554 0.099 0.000 3.040 62 T HA 0.219 4.569 4.350 0.000 0.000 0.266 62 T C 0.013 174.741 174.700 0.047 0.000 1.005 62 T CA -0.376 61.763 62.100 0.066 0.000 0.906 62 T CB 0.107 69.013 68.868 0.063 0.000 1.082 62 T HN 0.645 nan 8.240 nan 0.000 0.531 63 C N 0.710 120.042 119.300 0.055 0.000 3.292 63 C HA 0.677 5.137 4.460 0.000 0.000 0.368 63 C C -2.084 172.925 174.990 0.033 0.000 1.141 63 C CA -0.394 58.636 59.018 0.020 0.000 1.194 63 C CB 0.958 28.709 27.740 0.018 0.000 1.533 63 C HN 0.361 nan 8.230 nan 0.000 0.532 64 V N 5.472 125.381 119.914 -0.008 0.000 2.733 64 V HA 0.815 4.936 4.120 0.000 0.000 0.306 64 V C -0.819 175.251 176.094 -0.040 0.000 1.084 64 V CA -0.280 62.044 62.300 0.040 0.000 0.905 64 V CB 1.883 33.756 31.823 0.084 0.000 1.010 64 V HN 0.911 nan 8.190 nan 0.000 0.424 65 E N 0.811 121.010 120.200 -0.002 0.000 2.439 65 E HA 0.418 4.768 4.350 0.000 0.000 0.279 65 E C -0.538 176.105 176.600 0.071 0.000 1.077 65 E CA -0.609 55.748 56.400 -0.071 0.000 0.849 65 E CB 1.998 31.484 29.700 -0.357 0.000 1.408 65 E HN 0.817 nan 8.360 nan 0.000 0.457 66 T N -2.012 112.573 114.554 0.052 0.000 2.726 66 T HA 0.550 4.900 4.350 0.000 0.000 0.294 66 T C 0.359 175.112 174.700 0.089 0.000 1.013 66 T CA -0.533 61.625 62.100 0.096 0.000 0.996 66 T CB 0.477 69.384 68.868 0.066 0.000 1.016 66 T HN 0.158 nan 8.240 nan 0.000 0.529 67 V N 0.881 120.801 119.914 0.009 0.000 2.638 67 V HA 0.364 4.484 4.120 0.000 0.000 0.306 67 V C 0.221 176.240 176.094 -0.125 0.000 1.052 67 V CA -1.204 61.007 62.300 -0.148 0.000 0.885 67 V CB 1.917 33.415 31.823 -0.541 0.000 0.999 67 V HN 0.944 nan 8.190 nan 0.000 0.424 68 V N 6.586 126.450 119.914 -0.083 0.000 2.720 68 V HA 0.064 4.184 4.120 0.000 0.000 0.307 68 V C -1.841 174.296 176.094 0.073 0.000 1.071 68 V CA -0.332 61.978 62.300 0.017 0.000 1.199 68 V CB 0.729 32.575 31.823 0.039 0.000 0.900 68 V HN 0.772 nan 8.190 nan 0.000 0.494 69 P HA 0.127 nan 4.420 nan 0.000 0.272 69 P C -0.250 177.247 177.300 0.329 0.000 1.240 69 P CA -0.344 62.929 63.100 0.289 0.000 0.791 69 P CB 0.451 32.269 31.700 0.196 0.000 0.978 70 E N 1.080 121.477 120.200 0.329 0.000 2.384 70 E HA -0.045 4.305 4.350 0.000 0.000 0.266 70 E C 0.885 177.538 176.600 0.089 0.000 1.012 70 E CA 0.043 56.534 56.400 0.152 0.000 0.901 70 E CB 0.424 30.121 29.700 -0.006 0.000 0.967 70 E HN 0.276 nan 8.360 nan 0.000 0.435 71 K N 1.829 122.266 120.400 0.062 0.000 2.074 71 K HA -0.168 4.153 4.320 0.000 0.000 0.209 71 K C 0.050 176.657 176.600 0.013 0.000 1.048 71 K CA 1.329 57.639 56.287 0.038 0.000 0.926 71 K CB -0.049 32.466 32.500 0.025 0.000 0.713 71 K HN 0.331 nan 8.250 nan 0.000 0.444 72 N N 0.504 119.197 118.700 -0.011 0.000 2.710 72 N HA 0.176 4.916 4.740 0.000 0.000 0.244 72 N C -2.837 172.637 175.510 -0.060 0.000 1.321 72 N CA -0.993 52.039 53.050 -0.029 0.000 0.758 72 N CB 1.592 40.061 38.487 -0.030 0.000 1.284 72 N HN 0.033 nan 8.380 nan 0.000 0.530 73 P HA 0.469 nan 4.420 nan 0.000 0.282 73 P C -2.720 174.499 177.300 -0.135 0.000 1.259 73 P CA -1.186 61.836 63.100 -0.130 0.000 0.826 73 P CB 0.986 32.612 31.700 -0.124 0.000 1.064 74 P HA 0.190 nan 4.420 nan 0.000 0.275 74 P C -2.088 175.128 177.300 -0.140 0.000 1.266 74 P CA -1.462 61.544 63.100 -0.156 0.000 0.793 74 P CB -0.485 31.098 31.700 -0.195 0.000 1.074 75 P HA -0.183 nan 4.420 nan 0.000 0.216 75 P C 1.524 178.766 177.300 -0.097 0.000 1.150 75 P CA 1.605 64.652 63.100 -0.088 0.000 0.843 75 P CB -0.177 31.482 31.700 -0.068 0.000 0.787 76 E N -0.241 119.892 120.200 -0.112 0.000 2.333 76 E HA -0.200 4.150 4.350 0.000 0.000 0.200 76 E C 0.818 177.364 176.600 -0.090 0.000 1.010 76 E CA 0.855 57.202 56.400 -0.088 0.000 0.841 76 E CB -0.013 29.614 29.700 -0.121 0.000 0.757 76 E HN 0.211 nan 8.360 nan 0.000 0.508 77 R N 0.058 120.466 120.500 -0.155 0.000 2.642 77 R HA 0.206 4.546 4.340 0.000 0.000 0.435 77 R C -0.424 175.809 176.300 -0.112 0.000 1.046 77 R CA -0.178 55.839 56.100 -0.138 0.000 1.103 77 R CB 0.832 30.965 30.300 -0.278 0.000 1.425 77 R HN 0.093 nan 8.270 nan 0.000 0.586 78 Q N 0.546 120.281 119.800 -0.109 0.000 2.230 78 Q HA 0.285 4.625 4.340 0.000 0.000 0.248 78 Q C 1.282 177.217 176.000 -0.110 0.000 0.915 78 Q CA -0.350 55.398 55.803 -0.091 0.000 0.900 78 Q CB 1.751 30.447 28.738 -0.070 0.000 1.229 78 Q HN 0.107 nan 8.270 nan 0.000 0.439 79 I N 0.945 121.461 120.570 -0.089 0.000 2.113 79 I HA -0.237 3.933 4.170 0.000 0.000 0.242 79 I C -0.947 175.156 176.117 -0.024 0.000 1.064 79 I CA 0.783 62.040 61.300 -0.072 0.000 1.320 79 I CB -1.610 36.405 38.000 0.026 0.000 1.028 79 I HN 0.516 nan 8.210 nan 0.000 0.406 90 E N 0.678 120.881 120.200 0.006 0.000 2.095 90 E HA -0.357 3.993 4.350 0.000 0.000 0.212 90 E C 1.995 178.600 176.600 0.009 0.000 1.044 90 E CA 2.999 59.402 56.400 0.005 0.000 0.857 90 E CB -0.243 29.464 29.700 0.011 0.000 0.764 90 E HN 0.530 nan 8.360 nan 0.000 0.462 91 Q N -0.195 119.618 119.800 0.021 0.000 2.133 91 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 91 Q C 2.115 178.139 176.000 0.040 0.000 0.991 91 Q CA 2.008 57.832 55.803 0.035 0.000 0.867 91 Q CB -0.031 28.735 28.738 0.046 0.000 0.911 91 Q HN 0.354 nan 8.270 nan 0.000 0.417 92 I N 0.574 121.162 120.570 0.029 0.000 2.270 92 I HA -0.177 3.993 4.170 0.000 0.000 0.239 92 I C 2.693 178.803 176.117 -0.011 0.000 1.080 92 I CA 1.435 62.749 61.300 0.023 0.000 1.383 92 I CB -1.702 36.307 38.000 0.016 0.000 1.097 92 I HN 0.312 nan 8.210 nan 0.000 0.420 93 S N 1.560 117.241 115.700 -0.033 0.000 2.387 93 S HA -0.213 4.257 4.470 0.000 0.000 0.230 93 S C 2.120 176.630 174.600 -0.150 0.000 1.035 93 S CA 1.114 59.265 58.200 -0.081 0.000 1.014 93 S CB -1.254 61.907 63.200 -0.065 0.000 0.836 93 S HN 0.473 nan 8.310 nan 0.000 0.466 94 I N 1.675 122.187 120.570 -0.096 0.000 2.800 94 I HA -0.062 4.108 4.170 0.000 0.000 0.266 94 I C 1.429 177.467 176.117 -0.132 0.000 1.249 94 I CA 1.298 62.532 61.300 -0.111 0.000 1.458 94 I CB -0.091 37.894 38.000 -0.024 0.000 1.093 94 I HN 0.549 nan 8.210 nan 0.000 0.466 95 I N -4.016 116.518 120.570 -0.060 0.000 4.050 95 I HA 0.273 4.443 4.170 0.000 0.000 0.327 95 I C 0.859 177.102 176.117 0.211 0.000 1.473 95 I CA -0.130 61.262 61.300 0.153 0.000 1.124 95 I CB 0.099 38.203 38.000 0.173 0.000 1.129 95 I HN 0.015 nan 8.210 nan 0.000 0.428 96 E N 1.437 121.585 120.200 -0.085 0.000 2.444 96 E HA 0.298 4.648 4.350 0.000 0.000 0.209 96 E C 0.129 176.658 176.600 -0.118 0.000 0.806 96 E CA -0.195 56.227 56.400 0.036 0.000 1.240 96 E CB 0.897 30.592 29.700 -0.008 0.000 1.238 96 E HN 0.370 nan 8.360 nan 0.000 0.591 97 R N 0.946 121.155 120.500 -0.485 0.000 2.338 97 R HA 0.423 4.763 4.340 0.000 0.000 0.317 97 R C -1.192 174.632 176.300 -0.793 0.000 0.968 97 R CA -0.329 55.524 56.100 -0.410 0.000 0.849 97 R CB 0.921 31.073 30.300 -0.246 0.000 1.128 97 R HN -0.100 nan 8.270 nan 0.000 0.448 98 F N 4.092 124.034 119.950 -0.013 0.000 2.691 98 F HA 0.342 4.869 4.527 -0.000 0.000 0.371 98 F C -1.894 173.926 175.800 0.034 0.000 1.159 98 F CA -2.055 55.985 58.000 0.067 0.000 1.174 98 F CB 1.920 41.011 39.000 0.151 0.000 1.419 98 F HN 0.371 nan 8.300 nan 0.000 0.514 99 P HA 0.083 nan 4.420 nan 0.000 0.264 99 P C -0.788 176.267 177.300 -0.409 0.000 1.259 99 P CA 0.351 63.259 63.100 -0.320 0.000 0.841 99 P CB 0.305 31.620 31.700 -0.641 0.000 1.232 100 Y N 2.164 122.614 120.300 0.251 0.000 2.587 100 Y HA 0.382 4.933 4.550 0.000 0.000 0.328 100 Y C -2.305 173.665 175.900 0.116 0.000 0.980 100 Y CA -3.766 54.436 58.100 0.170 0.000 1.272 100 Y CB 0.620 39.160 38.460 0.133 0.000 1.094 100 Y HN -0.034 nan 8.280 nan 0.000 0.503 101 P HA 0.389 nan 4.420 nan 0.000 0.286 101 P C -0.990 176.291 177.300 -0.031 0.000 1.261 101 P CA -0.317 62.584 63.100 -0.332 0.000 0.821 101 P CB 1.640 32.940 31.700 -0.668 0.000 1.013 102 F N -0.508 119.276 119.950 -0.277 0.000 2.650 102 F HA 0.676 5.203 4.527 0.000 0.000 0.320 102 F C -0.994 174.754 175.800 -0.086 0.000 1.091 102 F CA -1.346 56.565 58.000 -0.150 0.000 0.962 102 F CB 1.492 40.415 39.000 -0.129 0.000 1.363 102 F HN 0.351 nan 8.300 nan 0.000 0.482 103 Q N 1.131 120.994 119.800 0.104 0.000 2.356 103 Q HA 0.760 5.100 4.340 0.000 0.000 0.270 103 Q C -2.070 173.959 176.000 0.048 0.000 1.058 103 Q CA -1.147 54.643 55.803 -0.021 0.000 0.802 103 Q CB 2.633 31.408 28.738 0.061 0.000 1.303 103 Q HN 0.647 nan 8.270 nan 0.000 0.444 104 V N 2.848 122.749 119.914 -0.022 0.000 2.384 104 V HA 0.364 4.484 4.120 0.000 0.000 0.287 104 V C -0.373 175.790 176.094 0.116 0.000 1.020 104 V CA -0.690 61.664 62.300 0.090 0.000 0.850 104 V CB 1.549 33.433 31.823 0.101 0.000 0.987 104 V HN 0.683 nan 8.190 nan 0.000 0.436 105 V N 6.869 126.871 119.914 0.146 0.000 2.435 105 V HA 0.654 4.774 4.120 0.000 0.000 0.290 105 V C -0.499 175.752 176.094 0.261 0.000 1.030 105 V CA -0.427 61.968 62.300 0.160 0.000 0.881 105 V CB 1.204 33.094 31.823 0.111 0.000 0.983 105 V HN 0.908 nan 8.190 nan 0.000 0.445 106 Y N 1.584 121.886 120.300 0.004 0.000 2.829 106 Y HA 0.547 5.097 4.550 0.000 0.000 0.322 106 Y C 0.884 176.786 175.900 0.002 0.000 1.357 106 Y CA -1.306 56.801 58.100 0.012 0.000 1.081 106 Y CB 0.124 38.596 38.460 0.019 0.000 1.339 106 Y HN 0.518 nan 8.280 nan 0.000 0.469 107 D N -0.013 120.352 120.400 -0.058 0.000 2.172 107 D HA -0.215 4.426 4.640 0.000 0.000 0.196 107 D C -0.233 175.847 176.300 -0.368 0.000 0.999 107 D CA 1.908 55.817 54.000 -0.152 0.000 0.856 107 D CB -0.442 40.351 40.800 -0.011 0.000 0.934 107 D HN 0.731 nan 8.370 nan 0.000 0.453 108 E N 0.807 120.547 120.200 -0.767 0.000 2.028 108 E HA 0.453 4.803 4.350 0.000 0.000 0.275 108 E C 0.768 176.898 176.600 -0.784 0.000 1.171 108 E CA -0.096 55.914 56.400 -0.651 0.000 1.186 108 E CB 0.085 29.562 29.700 -0.371 0.000 1.256 108 E HN 0.449 nan 8.360 nan 0.000 0.474 109 G N 3.716 112.193 108.800 -0.539 0.000 2.801 109 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 109 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 109 G C -2.633 172.014 174.900 -0.423 0.000 1.385 109 G CA -0.962 43.878 45.100 -0.433 0.000 0.894 109 G HN 0.343 nan 8.290 nan 0.000 0.562 110 P HA 0.526 nan 4.420 nan 0.000 0.293 110 P C -0.818 176.237 177.300 -0.410 0.000 1.291 110 P CA -0.767 62.151 63.100 -0.304 0.000 0.867 110 P CB 1.867 33.358 31.700 -0.348 0.000 1.074 111 L N 4.320 125.400 121.223 -0.239 0.000 2.265 111 L HA 0.408 4.748 4.340 0.000 0.000 0.289 111 L C -1.195 175.459 176.870 -0.361 0.000 1.033 111 L CA -0.664 54.060 54.840 -0.193 0.000 0.814 111 L CB -0.161 41.899 42.059 0.002 0.000 1.203 111 L HN 0.163 nan 8.230 nan 0.000 0.423 112 Y N 4.625 124.911 120.300 -0.023 0.000 2.350 112 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 112 Y C 0.013 175.782 175.900 -0.219 0.000 1.006 112 Y CA -0.578 57.477 58.100 -0.074 0.000 1.166 112 Y CB 1.354 39.978 38.460 0.273 0.000 1.168 112 Y HN 0.324 nan 8.280 nan 0.000 0.502 113 V N 5.253 124.829 119.914 -0.564 0.000 2.448 113 V HA 0.387 4.507 4.120 0.000 0.000 0.295 113 V C -0.809 174.793 176.094 -0.821 0.000 1.025 113 V CA -1.133 60.663 62.300 -0.839 0.000 0.859 113 V CB 1.163 31.959 31.823 -1.712 0.000 0.988 113 V HN 0.402 nan 8.190 nan 0.000 0.431 114 F N 2.579 122.354 119.950 -0.292 0.000 2.388 114 F HA 0.561 5.088 4.527 0.001 0.000 0.358 114 F C 0.714 176.619 175.800 0.174 0.000 1.122 114 F CA -0.142 57.867 58.000 0.015 0.000 1.056 114 F CB 1.879 40.968 39.000 0.149 0.000 1.155 114 F HN 0.469 nan 8.300 nan 0.000 0.461 115 S N 4.744 120.674 115.700 0.382 0.000 2.616 115 S HA 0.440 4.910 4.470 0.000 0.000 0.277 115 S C -1.538 173.402 174.600 0.566 0.000 1.234 115 S CA -1.738 56.836 58.200 0.623 0.000 1.028 115 S CB 1.320 64.817 63.200 0.495 0.000 0.988 115 S HN 0.408 nan 8.310 nan 0.000 0.522 116 P HA 0.106 nan 4.420 nan 0.000 0.226 116 P C 0.409 177.850 177.300 0.235 0.000 1.161 116 P CA 0.625 63.735 63.100 0.017 0.000 0.804 116 P CB -0.109 31.432 31.700 -0.266 0.000 0.829 117 T N -4.305 110.460 114.554 0.352 0.000 2.916 117 T HA 0.359 4.709 4.350 0.000 0.000 0.292 117 T C 0.819 175.614 174.700 0.158 0.000 1.064 117 T CA -0.652 61.635 62.100 0.312 0.000 1.011 117 T CB 2.472 71.422 68.868 0.138 0.000 1.152 117 T HN -0.208 nan 8.240 nan 0.000 0.510 118 E N 0.110 120.153 120.200 -0.261 0.000 2.208 118 E HA -0.123 4.227 4.350 0.000 0.000 0.193 118 E C 1.957 178.472 176.600 -0.142 0.000 0.988 118 E CA 1.125 57.267 56.400 -0.430 0.000 0.828 118 E CB 0.151 29.487 29.700 -0.605 0.000 0.763 118 E HN 0.762 nan 8.360 nan 0.000 0.478 119 E N 0.544 120.709 120.200 -0.058 0.000 2.072 119 E HA -0.198 4.152 4.350 0.000 0.000 0.190 119 E C 2.184 178.820 176.600 0.060 0.000 0.982 119 E CA 0.597 56.991 56.400 -0.010 0.000 0.803 119 E CB -0.504 29.197 29.700 0.001 0.000 0.755 119 E HN 0.240 nan 8.360 nan 0.000 0.453 120 L N 1.780 123.082 121.223 0.131 0.000 2.079 120 L HA -0.118 4.222 4.340 0.000 0.000 0.210 120 L C 2.819 179.868 176.870 0.297 0.000 1.081 120 L CA 1.795 56.794 54.840 0.265 0.000 0.752 120 L CB -0.584 41.659 42.059 0.306 0.000 0.896 120 L HN 0.075 nan 8.230 nan 0.000 0.433 121 R N -0.506 120.077 120.500 0.139 0.000 2.075 121 R HA -0.209 4.131 4.340 0.000 0.000 0.232 121 R C 2.439 178.681 176.300 -0.097 0.000 1.126 121 R CA 1.737 57.799 56.100 -0.063 0.000 0.963 121 R CB -0.223 30.053 30.300 -0.039 0.000 0.858 121 R HN 0.342 nan 8.270 nan 0.000 0.435 122 K N 0.217 120.597 120.400 -0.034 0.000 2.057 122 K HA -0.180 4.141 4.320 0.000 0.000 0.207 122 K C 2.157 178.763 176.600 0.010 0.000 1.049 122 K CA 1.534 57.800 56.287 -0.035 0.000 0.931 122 K CB 0.021 32.494 32.500 -0.045 0.000 0.714 122 K HN 0.128 nan 8.250 nan 0.000 0.440 123 R N -0.771 119.763 120.500 0.056 0.000 2.081 123 R HA -0.140 4.200 4.340 0.000 0.000 0.235 123 R C 2.031 178.347 176.300 0.027 0.000 1.131 123 R CA 2.032 58.165 56.100 0.056 0.000 0.960 123 R CB -0.285 30.062 30.300 0.078 0.000 0.856 123 R HN 0.310 nan 8.270 nan 0.000 0.436 124 W N 0.575 121.834 121.300 -0.068 0.000 2.379 124 W HA 0.000 4.660 4.660 0.000 0.000 0.307 124 W C 1.904 178.308 176.519 -0.191 0.000 1.200 124 W CA 0.769 58.047 57.345 -0.112 0.000 1.297 124 W CB -0.307 29.028 29.460 -0.209 0.000 1.140 124 W HN -0.002 nan 8.180 nan 0.000 0.507 125 I N -0.856 119.644 120.570 -0.117 0.000 2.286 125 I HA -0.371 3.799 4.170 0.000 0.000 0.248 125 I C 2.655 178.753 176.117 -0.032 0.000 1.115 125 I CA 1.660 62.891 61.300 -0.115 0.000 1.392 125 I CB -0.826 37.082 38.000 -0.153 0.000 1.065 125 I HN 0.156 nan 8.210 nan 0.000 0.418 126 H N 1.117 120.134 119.070 -0.088 0.000 2.321 126 H HA -0.166 4.390 4.556 0.000 0.000 0.300 126 H C 2.092 177.373 175.328 -0.079 0.000 1.087 126 H CA 1.505 57.507 56.048 -0.076 0.000 1.319 126 H CB 0.234 29.951 29.762 -0.074 0.000 1.379 126 H HN 0.291 nan 8.280 nan 0.000 0.501 127 Q N 0.677 120.382 119.800 -0.158 0.000 2.119 127 Q HA -0.059 4.282 4.340 0.000 0.000 0.201 127 Q C 2.832 178.731 176.000 -0.169 0.000 0.972 127 Q CA 0.525 56.196 55.803 -0.219 0.000 0.847 127 Q CB -0.267 28.330 28.738 -0.236 0.000 0.903 127 Q HN 0.497 nan 8.270 nan 0.000 0.433 128 L N 0.448 121.615 121.223 -0.093 0.000 2.083 128 L HA -0.182 4.158 4.340 0.000 0.000 0.209 128 L C 2.328 179.177 176.870 -0.035 0.000 1.083 128 L CA 1.159 55.994 54.840 -0.008 0.000 0.752 128 L CB -0.163 41.957 42.059 0.102 0.000 0.899 128 L HN 0.153 nan 8.230 nan 0.000 0.433 129 K N -0.504 119.842 120.400 -0.090 0.000 2.097 129 K HA -0.114 4.206 4.320 0.000 0.000 0.205 129 K C 1.838 178.367 176.600 -0.118 0.000 1.050 129 K CA 0.925 57.153 56.287 -0.100 0.000 0.938 129 K CB -0.099 32.326 32.500 -0.125 0.000 0.718 129 K HN 0.298 nan 8.250 nan 0.000 0.442 130 N N 0.561 119.151 118.700 -0.184 0.000 2.188 130 N HA -0.110 4.630 4.740 0.000 0.000 0.184 130 N C 1.748 177.250 175.510 -0.013 0.000 1.018 130 N CA 0.948 53.914 53.050 -0.141 0.000 0.858 130 N CB 0.054 38.422 38.487 -0.199 0.000 0.989 130 N HN -0.038 nan 8.380 nan 0.000 0.426 131 V N 2.343 122.255 119.914 -0.004 0.000 2.591 131 V HA -0.087 4.033 4.120 0.000 0.000 0.249 131 V C 2.102 178.264 176.094 0.113 0.000 1.053 131 V CA 0.874 63.212 62.300 0.064 0.000 1.068 131 V CB -0.410 31.411 31.823 -0.003 0.000 0.689 131 V HN 0.338 nan 8.190 nan 0.000 0.462 132 I N -2.171 118.434 120.570 0.057 0.000 3.564 132 I HA 0.018 4.188 4.170 0.000 0.000 0.294 132 I C 2.276 178.423 176.117 0.050 0.000 1.289 132 I CA 0.796 62.133 61.300 0.062 0.000 1.325 132 I CB -0.553 37.471 38.000 0.039 0.000 1.039 132 I HN 0.110 nan 8.210 nan 0.000 0.474 133 R N 0.425 120.938 120.500 0.022 0.000 2.189 133 R HA -0.097 4.243 4.340 0.000 0.000 0.223 133 R C 1.288 177.532 176.300 -0.093 0.000 1.092 133 R CA 1.258 57.320 56.100 -0.064 0.000 0.989 133 R CB -0.369 29.847 30.300 -0.140 0.000 0.876 133 R HN 0.434 nan 8.270 nan 0.000 0.457 134 Y N 0.772 121.054 120.300 -0.029 0.000 2.578 134 Y HA 0.012 4.562 4.550 0.000 0.000 0.297 134 Y C 0.217 176.113 175.900 -0.007 0.000 1.176 134 Y CA 0.032 58.119 58.100 -0.020 0.000 1.315 134 Y CB -0.074 38.371 38.460 -0.026 0.000 1.031 134 Y HN -0.042 nan 8.280 nan 0.000 0.524 135 N N -0.883 117.880 118.700 0.104 0.000 2.498 135 N HA 0.042 4.782 4.740 0.000 0.000 0.287 135 N C 0.978 176.511 175.510 0.038 0.000 1.097 135 N CA 0.266 53.360 53.050 0.073 0.000 0.973 135 N CB 1.511 40.036 38.487 0.064 0.000 1.153 135 N HN 0.049 nan 8.380 nan 0.000 0.472 136 S N -0.597 115.125 115.700 0.038 0.000 2.522 136 S HA -0.043 4.427 4.470 0.000 0.000 0.227 136 S C -0.114 174.496 174.600 0.016 0.000 0.986 136 S CA 0.339 58.552 58.200 0.022 0.000 0.929 136 S CB -0.206 63.010 63.200 0.025 0.000 0.769 136 S HN 0.652 nan 8.310 nan 0.000 0.529 137 D N 1.042 121.455 120.400 0.022 0.000 2.584 137 D HA 0.269 4.909 4.640 0.000 0.000 0.238 137 D C -0.645 175.668 176.300 0.021 0.000 1.302 137 D CA -0.371 53.640 54.000 0.018 0.000 0.884 137 D CB -0.244 40.567 40.800 0.018 0.000 1.456 137 D HN 0.243 nan 8.370 nan 0.000 0.528 138 L N 0.313 121.545 121.223 0.015 0.000 2.395 138 L HA 0.395 4.736 4.340 0.000 0.000 0.269 138 L C 1.112 177.989 176.870 0.013 0.000 1.133 138 L CA -1.180 53.670 54.840 0.016 0.000 0.812 138 L CB 1.279 43.340 42.059 0.004 0.000 1.125 138 L HN 0.186 nan 8.230 nan 0.000 0.452 139 V N 0.361 120.285 119.914 0.018 0.000 2.686 139 V HA 0.108 4.228 4.120 0.000 0.000 0.295 139 V C 0.590 176.691 176.094 0.013 0.000 1.055 139 V CA -0.600 61.710 62.300 0.017 0.000 1.050 139 V CB 1.116 32.955 31.823 0.026 0.000 0.984 139 V HN 0.849 nan 8.190 nan 0.000 0.482 140 Q N 2.382 122.188 119.800 0.011 0.000 2.378 140 Q HA 0.223 4.563 4.340 0.000 0.000 0.205 140 Q C 0.282 176.303 176.000 0.036 0.000 0.954 140 Q CA 1.177 56.987 55.803 0.012 0.000 0.901 140 Q CB -0.303 28.438 28.738 0.005 0.000 0.981 140 Q HN 0.861 nan 8.270 nan 0.000 0.483 141 K N -0.203 120.220 120.400 0.039 0.000 2.395 141 K HA 0.618 4.938 4.320 0.000 0.000 0.245 141 K C -1.099 175.569 176.600 0.114 0.000 1.017 141 K CA -1.124 55.201 56.287 0.063 0.000 0.852 141 K CB 2.239 34.711 32.500 -0.046 0.000 1.311 141 K HN -0.015 nan 8.250 nan 0.000 0.452 142 Y N -2.504 117.679 120.300 -0.194 0.000 2.750 142 Y HA 0.367 4.917 4.550 0.000 0.000 0.335 142 Y C -1.492 174.196 175.900 -0.353 0.000 1.252 142 Y CA -1.202 56.761 58.100 -0.229 0.000 1.064 142 Y CB 0.868 39.281 38.460 -0.078 0.000 1.321 142 Y HN 0.466 nan 8.280 nan 0.000 0.451 143 H N 1.576 120.392 119.070 -0.423 0.000 2.519 143 H HA 0.290 4.846 4.556 0.000 0.000 0.316 143 H C -2.227 172.845 175.328 -0.428 0.000 1.065 143 H CA -1.984 53.758 56.048 -0.511 0.000 1.264 143 H CB 1.858 31.262 29.762 -0.598 0.000 1.413 143 H HN 0.483 nan 8.280 nan 0.000 0.465 144 P HA -0.025 nan 4.420 nan 0.000 0.225 144 P C 0.132 177.436 177.300 0.007 0.000 1.156 144 P CA 0.656 63.671 63.100 -0.142 0.000 0.787 144 P CB 0.471 32.076 31.700 -0.159 0.000 0.802 145 C N -1.905 117.428 119.300 0.056 0.000 2.423 145 C HA 0.468 4.928 4.460 0.000 0.000 0.378 145 C C 0.734 175.801 174.990 0.128 0.000 1.244 145 C CA -0.721 58.330 59.018 0.054 0.000 1.978 145 C CB 0.019 27.832 27.740 0.121 0.000 2.252 145 C HN 0.026 nan 8.230 nan 0.000 0.526 146 F N -0.330 119.666 119.950 0.077 0.000 2.435 146 F HA 0.184 4.711 4.527 0.000 0.000 0.316 146 F C 0.262 176.097 175.800 0.057 0.000 1.220 146 F CA 0.089 58.026 58.000 -0.105 0.000 1.241 146 F CB 0.329 39.153 39.000 -0.293 0.000 1.234 146 F HN 0.653 nan 8.300 nan 0.000 0.569 147 W N 4.428 125.764 121.300 0.060 0.000 2.243 147 W HA 0.466 5.126 4.660 -0.000 0.000 0.331 147 W C -1.315 175.121 176.519 -0.138 0.000 0.895 147 W CA -0.547 56.616 57.345 -0.304 0.000 1.580 147 W CB -0.111 29.086 29.460 -0.439 0.000 1.568 147 W HN 0.055 nan 8.180 nan 0.000 0.372 148 I N 5.030 125.385 120.570 -0.358 0.000 2.499 148 I HA 0.051 4.221 4.170 0.000 0.000 0.296 148 I C 0.588 176.353 176.117 -0.586 0.000 0.992 148 I CA -0.362 60.732 61.300 -0.343 0.000 1.297 148 I CB 1.122 39.013 38.000 -0.182 0.000 1.410 148 I HN 0.313 nan 8.210 nan 0.000 0.507 149 D N 5.321 125.459 120.400 -0.438 0.000 2.779 149 D HA -0.211 4.429 4.640 0.000 0.000 0.223 149 D C 1.212 177.179 176.300 -0.557 0.000 1.227 149 D CA 1.239 55.002 54.000 -0.395 0.000 0.653 149 D CB -0.756 39.904 40.800 -0.234 0.000 0.973 149 D HN 1.091 nan 8.370 nan 0.000 0.402 150 G N 0.287 108.498 108.800 -0.982 0.000 2.205 150 G HA2 -0.325 3.636 3.960 0.000 0.000 0.261 150 G HA3 -0.325 3.636 3.960 0.000 0.000 0.261 150 G C 0.211 174.611 174.900 -0.832 0.000 0.980 150 G CA 1.079 45.716 45.100 -0.771 0.000 0.632 150 G HN 0.821 nan 8.290 nan 0.000 0.533 151 Q N -1.729 117.370 119.800 -1.169 0.000 2.630 151 Q HA 0.657 4.997 4.340 0.000 0.000 0.295 151 Q C -1.251 174.290 176.000 -0.765 0.000 0.944 151 Q CA -1.303 54.062 55.803 -0.729 0.000 0.766 151 Q CB 0.878 29.455 28.738 -0.268 0.000 1.471 151 Q HN 0.222 nan 8.270 nan 0.000 0.416 152 Y N 1.025 121.170 120.300 -0.257 0.000 2.335 152 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 152 Y C 1.077 176.931 175.900 -0.076 0.000 1.094 152 Y CA -0.153 57.876 58.100 -0.119 0.000 1.253 152 Y CB 0.977 39.371 38.460 -0.111 0.000 1.203 152 Y HN 0.609 nan 8.280 nan 0.000 0.508 153 L N 2.344 123.629 121.223 0.104 0.000 2.362 153 L HA -0.190 4.150 4.340 0.000 0.000 0.219 153 L C 1.850 178.774 176.870 0.089 0.000 1.134 153 L CA 0.703 55.582 54.840 0.065 0.000 0.807 153 L CB -0.372 41.728 42.059 0.068 0.000 0.927 153 L HN 0.853 nan 8.230 nan 0.000 0.447 154 C N -2.985 116.399 119.300 0.140 0.000 2.512 154 C HA 0.087 4.547 4.460 0.000 0.000 0.276 154 C C 2.209 177.245 174.990 0.077 0.000 1.368 154 C CA -0.130 58.943 59.018 0.092 0.000 1.755 154 C CB -1.210 26.575 27.740 0.075 0.000 2.008 154 C HN 0.732 nan 8.230 nan 0.000 0.511 155 C N -1.517 117.856 119.300 0.121 0.000 4.027 155 C HA 0.546 5.006 4.460 0.000 0.000 0.351 155 C C 1.354 176.403 174.990 0.097 0.000 1.634 155 C CA 0.495 59.571 59.018 0.096 0.000 1.897 155 C CB -0.870 26.942 27.740 0.119 0.000 2.949 155 C HN 0.559 nan 8.230 nan 0.000 0.684 156 S N 0.378 116.143 115.700 0.109 0.000 2.929 156 S HA -0.225 4.245 4.470 0.000 0.000 0.271 156 S C 0.129 174.783 174.600 0.091 0.000 1.295 156 S CA 1.348 59.588 58.200 0.067 0.000 1.277 156 S CB -1.663 61.558 63.200 0.035 0.000 1.557 156 S HN 0.915 nan 8.310 nan 0.000 0.666 157 Q N 0.511 120.412 119.800 0.168 0.000 2.454 157 Q HA 0.309 4.650 4.340 0.000 0.000 0.247 157 Q C 1.766 177.904 176.000 0.230 0.000 1.028 157 Q CA 0.801 56.721 55.803 0.195 0.000 0.910 157 Q CB 0.417 29.302 28.738 0.246 0.000 1.276 157 Q HN 0.638 nan 8.270 nan 0.000 0.489 158 T N -2.390 112.293 114.554 0.214 0.000 2.980 158 T HA 0.209 4.559 4.350 0.000 0.000 0.239 158 T C 0.877 175.844 174.700 0.446 0.000 1.011 158 T CA 0.204 62.458 62.100 0.257 0.000 1.171 158 T CB -0.156 68.805 68.868 0.153 0.000 0.873 158 T HN 0.641 nan 8.240 nan 0.000 0.431 159 A N 2.274 125.262 122.820 0.280 0.000 2.584 159 A HA 0.180 4.500 4.320 0.000 0.000 0.239 159 A C 1.344 179.033 177.584 0.176 0.000 1.043 159 A CA 0.050 52.198 52.037 0.185 0.000 0.756 159 A CB -0.093 18.976 19.000 0.115 0.000 0.963 159 A HN 0.616 nan 8.150 nan 0.000 0.511 160 K N 1.346 121.662 120.400 -0.140 0.000 2.152 160 K HA -0.190 4.130 4.320 0.000 0.000 0.206 160 K C 0.670 177.269 176.600 -0.003 0.000 1.048 160 K CA 1.891 57.947 56.287 -0.385 0.000 0.933 160 K CB -0.138 31.938 32.500 -0.708 0.000 0.721 160 K HN 0.949 nan 8.250 nan 0.000 0.447 161 N N -0.067 118.639 118.700 0.009 0.000 2.279 161 N HA 0.117 4.857 4.740 0.000 0.000 0.226 161 N C -0.351 175.232 175.510 0.122 0.000 1.126 161 N CA -0.188 52.893 53.050 0.051 0.000 0.846 161 N CB 0.308 38.782 38.487 -0.023 0.000 1.050 161 N HN -0.015 nan 8.380 nan 0.000 0.502 162 A N 0.571 123.516 122.820 0.209 0.000 2.520 162 A HA 0.159 4.479 4.320 0.000 0.000 0.235 162 A C 0.695 178.408 177.584 0.217 0.000 1.065 162 A CA -0.487 51.677 52.037 0.211 0.000 0.764 162 A CB -0.047 19.115 19.000 0.270 0.000 1.002 162 A HN 0.589 nan 8.150 nan 0.000 0.502 163 M N 2.180 121.837 119.600 0.095 0.000 2.246 163 M HA 0.233 4.713 4.480 0.000 0.000 0.327 163 M C 0.870 177.059 176.300 -0.185 0.000 1.090 163 M CA 0.783 56.079 55.300 -0.007 0.000 1.087 163 M CB 0.122 32.712 32.600 -0.018 0.000 1.587 163 M HN 0.807 nan 8.290 nan 0.000 0.444 164 G N 2.743 111.334 108.800 -0.348 0.000 2.441 164 G HA2 0.223 4.183 3.960 0.000 0.000 0.243 164 G HA3 0.223 4.183 3.960 0.000 0.000 0.243 164 G C 0.739 175.302 174.900 -0.561 0.000 1.281 164 G CA -0.415 44.215 45.100 -0.784 0.000 0.854 164 G HN 1.152 nan 8.290 nan 0.000 0.560 165 C N 0.494 119.389 119.300 -0.673 0.000 2.626 165 C HA 0.455 4.915 4.460 0.000 0.000 0.266 165 C C 0.519 175.363 174.990 -0.245 0.000 1.317 165 C CA -0.682 58.150 59.018 -0.309 0.000 1.716 165 C CB -1.660 25.975 27.740 -0.175 0.000 1.819 165 C HN 0.632 nan 8.230 nan 0.000 0.578 166 Q N 0.444 120.065 119.800 -0.297 0.000 2.268 166 Q HA 0.516 4.856 4.340 0.000 0.000 0.266 166 Q C -0.733 175.236 176.000 -0.052 0.000 1.006 166 Q CA -0.590 55.101 55.803 -0.186 0.000 0.824 166 Q CB 1.117 29.700 28.738 -0.259 0.000 1.306 166 Q HN 0.307 nan 8.270 nan 0.000 0.424 167 I N 3.396 123.963 120.570 -0.004 0.000 2.752 167 I HA -0.091 4.079 4.170 0.000 0.000 0.289 167 I C -0.076 176.108 176.117 0.112 0.000 1.197 167 I CA 0.403 61.727 61.300 0.041 0.000 1.432 167 I CB 0.074 38.084 38.000 0.018 0.000 1.359 167 I HN 0.624 nan 8.210 nan 0.000 0.571 168 L N 7.250 128.542 121.223 0.116 0.000 2.264 168 L HA 0.266 4.606 4.340 0.000 0.000 0.289 168 L C -0.030 176.856 176.870 0.027 0.000 1.044 168 L CA -0.420 54.476 54.840 0.092 0.000 0.807 168 L CB 1.026 43.093 42.059 0.015 0.000 1.192 168 L HN 0.509 nan 8.230 nan 0.000 0.425 169 E N 5.207 125.420 120.200 0.021 0.000 1.963 169 E HA 0.368 4.718 4.350 0.000 0.000 0.274 169 E C -0.758 175.833 176.600 -0.016 0.000 1.061 169 E CA -0.081 56.322 56.400 0.005 0.000 0.847 169 E CB 0.626 30.333 29.700 0.012 0.000 1.083 169 E HN 0.585 nan 8.360 nan 0.000 0.402 170 N N 0.000 118.688 118.700 -0.020 0.000 1.763 170 N HA 0.000 4.740 4.740 0.000 0.000 0.220 170 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 170 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667