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 2y3w_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMTELLFNK RLQVLVKSKD TDERRSVIRV SIELQLPXXX XXXKDLVVRL DATA SEQUENCE TDDTDLYFLY NLIISEEDFQ SLKVQQGLLI DFTSFPQKFI DLLEQCICEQ DATA SEQUENCE DKENPRFLLQ LSSSSSAFDH SPSNLNIVET NADKHLTHLS LKLLPGSDTD DATA SEQUENCE IKKYLASCLS SVKEEKQQLQ QKLRKTEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.351 177.300 0.084 0.000 1.155 -1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 -1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 0 H N 1.300 120.380 119.070 0.018 0.000 2.724 0 H HA 0.584 5.144 4.556 0.006 0.000 0.278 0 H C -0.057 175.287 175.328 0.026 0.000 1.159 0 H CA -0.227 55.835 56.048 0.023 0.000 1.254 0 H CB 0.341 30.117 29.762 0.024 0.000 1.412 0 H HN 0.042 nan 8.280 nan 0.000 0.488 1 M N 3.080 122.609 119.600 -0.118 0.000 2.288 1 M HA 0.288 4.774 4.480 0.010 0.000 0.334 1 M C -0.029 176.229 176.300 -0.070 0.000 1.150 1 M CA -0.197 55.074 55.300 -0.048 0.000 1.118 1 M CB 1.625 34.203 32.600 -0.037 0.000 1.501 1 M HN 0.711 nan 8.290 nan 0.000 0.462 2 T N -1.036 113.526 114.554 0.014 0.000 2.900 2 T HA 0.655 5.011 4.350 0.010 0.000 0.303 2 T C -1.268 173.451 174.700 0.032 0.000 1.142 2 T CA -1.010 61.113 62.100 0.038 0.000 1.007 2 T CB 2.045 70.974 68.868 0.102 0.000 1.156 2 T HN 0.757 nan 8.240 nan 0.000 0.490 3 E N 1.491 121.711 120.200 0.033 0.000 2.278 3 E HA 0.451 4.807 4.350 0.010 0.000 0.272 3 E C -1.706 174.911 176.600 0.028 0.000 0.890 3 E CA -0.975 55.440 56.400 0.024 0.000 0.770 3 E CB 1.747 31.455 29.700 0.013 0.000 1.212 3 E HN 0.591 nan 8.360 nan 0.000 0.415 4 L N 6.884 128.122 121.223 0.025 0.000 2.302 4 L HA 0.264 4.610 4.340 0.010 0.000 0.285 4 L C -0.048 176.833 176.870 0.019 0.000 1.090 4 L CA 0.258 55.115 54.840 0.027 0.000 0.866 4 L CB 0.221 42.293 42.059 0.022 0.000 1.244 4 L HN 0.843 nan 8.230 nan 0.000 0.435 5 L N 4.504 125.746 121.223 0.030 0.000 2.179 5 L HA 0.160 4.505 4.340 0.010 0.000 0.208 5 L C 0.120 177.051 176.870 0.102 0.000 1.096 5 L CA 0.579 55.440 54.840 0.035 0.000 0.779 5 L CB -0.172 41.890 42.059 0.004 0.000 0.922 5 L HN 0.528 nan 8.230 nan 0.000 0.443 6 F N 0.037 119.932 119.950 -0.092 0.000 2.654 6 F HA 0.446 4.981 4.527 0.012 0.000 0.314 6 F C -1.350 174.396 175.800 -0.089 0.000 1.116 6 F CA -0.943 56.987 58.000 -0.115 0.000 1.017 6 F CB 1.389 40.273 39.000 -0.192 0.000 1.285 6 F HN -0.242 nan 8.300 nan 0.000 0.448 7 N N 5.539 123.894 118.700 -0.575 0.000 2.699 7 N HA 0.317 5.063 4.740 0.010 0.000 0.271 7 N C -2.065 173.133 175.510 -0.520 0.000 1.216 7 N CA -0.339 52.505 53.050 -0.345 0.000 0.844 7 N CB 1.375 39.785 38.487 -0.128 0.000 1.462 7 N HN 0.741 nan 8.380 nan 0.000 0.555 8 K N 1.777 121.892 120.400 -0.475 0.000 2.533 8 K HA 0.459 4.785 4.320 0.010 0.000 0.272 8 K C -0.577 175.976 176.600 -0.077 0.000 0.985 8 K CA -0.775 55.314 56.287 -0.330 0.000 0.876 8 K CB 2.390 34.590 32.500 -0.499 0.000 1.452 8 K HN 0.300 nan 8.250 nan 0.000 0.439 9 R N 1.053 121.523 120.500 -0.050 0.000 2.308 9 R HA 0.431 4.777 4.340 0.010 0.000 0.305 9 R C -0.697 175.618 176.300 0.025 0.000 1.053 9 R CA -0.485 55.614 56.100 -0.002 0.000 0.957 9 R CB 0.410 30.701 30.300 -0.014 0.000 1.022 9 R HN 0.254 nan 8.270 nan 0.000 0.461 10 L N 2.084 123.333 121.223 0.042 0.000 2.401 10 L HA 0.284 4.629 4.340 0.010 0.000 0.266 10 L C -0.383 176.505 176.870 0.030 0.000 0.991 10 L CA -0.517 54.353 54.840 0.049 0.000 0.818 10 L CB 2.268 44.372 42.059 0.074 0.000 1.321 10 L HN 0.456 nan 8.230 nan 0.000 0.413 11 Q N 1.971 121.787 119.800 0.026 0.000 2.295 11 Q HA 0.514 4.860 4.340 0.010 0.000 0.259 11 Q C -1.161 174.853 176.000 0.023 0.000 0.976 11 Q CA -0.314 55.499 55.803 0.017 0.000 0.923 11 Q CB 1.686 30.433 28.738 0.015 0.000 1.185 11 Q HN 0.335 nan 8.270 nan 0.000 0.410 12 V N 4.317 124.239 119.914 0.012 0.000 2.588 12 V HA 0.298 4.424 4.120 0.010 0.000 0.304 12 V C -0.320 175.778 176.094 0.007 0.000 1.042 12 V CA -0.806 61.505 62.300 0.018 0.000 0.877 12 V CB 1.740 33.576 31.823 0.022 0.000 0.996 12 V HN 0.672 nan 8.190 nan 0.000 0.425 13 L N 5.084 126.313 121.223 0.011 0.000 2.407 13 L HA 0.373 4.718 4.340 0.010 0.000 0.282 13 L C -0.361 176.511 176.870 0.003 0.000 1.110 13 L CA -0.177 54.665 54.840 0.004 0.000 0.863 13 L CB 0.768 42.828 42.059 0.002 0.000 1.207 13 L HN 0.369 nan 8.230 nan 0.000 0.454 14 V N 4.315 124.230 119.914 0.002 0.000 2.328 14 V HA 0.225 4.351 4.120 0.010 0.000 0.278 14 V C 0.184 176.287 176.094 0.015 0.000 1.021 14 V CA -0.611 61.694 62.300 0.009 0.000 0.838 14 V CB 1.464 33.295 31.823 0.013 0.000 0.999 14 V HN 0.608 nan 8.190 nan 0.000 0.447 15 K N 3.697 124.105 120.400 0.013 0.000 2.334 15 K HA 0.501 4.827 4.320 0.010 0.000 0.265 15 K C 0.001 176.620 176.600 0.032 0.000 1.039 15 K CA -0.054 56.244 56.287 0.018 0.000 0.920 15 K CB 1.164 33.669 32.500 0.008 0.000 1.160 15 K HN 0.687 nan 8.250 nan 0.000 0.451 16 S N 3.114 118.846 115.700 0.053 0.000 2.693 16 S HA 0.194 4.670 4.470 0.010 0.000 0.276 16 S C -0.496 174.144 174.600 0.068 0.000 1.192 16 S CA -0.757 57.492 58.200 0.082 0.000 0.994 16 S CB 0.687 63.955 63.200 0.114 0.000 1.012 16 S HN 0.667 nan 8.310 nan 0.000 0.550 17 K N 1.583 122.032 120.400 0.082 0.000 2.361 17 K HA -0.017 4.309 4.320 0.010 0.000 0.283 17 K C -0.722 175.907 176.600 0.048 0.000 1.078 17 K CA 0.529 56.853 56.287 0.062 0.000 1.041 17 K CB -0.427 32.114 32.500 0.070 0.000 0.932 17 K HN 0.627 nan 8.250 nan 0.000 0.462 18 D N 2.095 122.516 120.400 0.034 0.000 2.870 18 D HA -0.139 4.506 4.640 0.010 0.000 0.228 18 D C -1.024 175.294 176.300 0.029 0.000 1.147 18 D CA 1.277 55.292 54.000 0.026 0.000 0.757 18 D CB -1.225 39.588 40.800 0.022 0.000 1.091 18 D HN 0.562 nan 8.370 nan 0.000 0.429 19 T N 0.052 114.626 114.554 0.034 0.000 2.893 19 T HA 0.374 4.730 4.350 0.010 0.000 0.293 19 T C -0.243 174.473 174.700 0.026 0.000 1.027 19 T CA -0.787 61.333 62.100 0.033 0.000 0.988 19 T CB 2.646 71.541 68.868 0.046 0.000 1.043 19 T HN -0.018 nan 8.240 nan 0.000 0.461 20 D N 1.374 121.786 120.400 0.020 0.000 2.382 20 D HA 0.111 4.757 4.640 0.010 0.000 0.240 20 D C 0.499 176.808 176.300 0.014 0.000 1.146 20 D CA -0.129 53.880 54.000 0.014 0.000 0.897 20 D CB 0.730 41.537 40.800 0.011 0.000 1.197 20 D HN 0.504 nan 8.370 nan 0.000 0.432 21 E N 1.529 121.735 120.200 0.009 0.000 2.485 21 E HA -0.052 4.304 4.350 0.010 0.000 0.266 21 E C -0.332 176.272 176.600 0.005 0.000 1.090 21 E CA 0.413 56.817 56.400 0.007 0.000 0.987 21 E CB 0.542 30.243 29.700 0.002 0.000 0.974 21 E HN 0.396 nan 8.360 nan 0.000 0.455 22 R N 1.818 122.320 120.500 0.003 0.000 2.579 22 R HA 0.239 4.585 4.340 0.010 0.000 0.260 22 R C -1.563 174.732 176.300 -0.008 0.000 1.103 22 R CA -0.714 55.385 56.100 -0.002 0.000 0.942 22 R CB 1.079 31.378 30.300 -0.002 0.000 1.251 22 R HN 0.523 nan 8.270 nan 0.000 0.450 23 R N 2.071 122.565 120.500 -0.011 0.000 2.229 23 R HA 0.455 4.801 4.340 0.010 0.000 0.328 23 R C -1.241 175.045 176.300 -0.024 0.000 1.009 23 R CA -0.047 56.045 56.100 -0.013 0.000 0.864 23 R CB 1.389 31.685 30.300 -0.007 0.000 1.085 23 R HN 0.623 nan 8.270 nan 0.000 0.453 24 S N 2.024 117.703 115.700 -0.035 0.000 2.599 24 S HA 0.407 4.883 4.470 0.010 0.000 0.287 24 S C -1.046 173.523 174.600 -0.052 0.000 1.105 24 S CA -0.824 57.340 58.200 -0.060 0.000 0.899 24 S CB 2.163 65.298 63.200 -0.108 0.000 1.100 24 S HN 0.301 nan 8.310 nan 0.000 0.482 25 V N 3.110 122.990 119.914 -0.058 0.000 2.406 25 V HA 0.406 4.531 4.120 0.010 0.000 0.272 25 V C -0.551 175.509 176.094 -0.057 0.000 1.043 25 V CA -0.292 61.984 62.300 -0.040 0.000 0.915 25 V CB 0.324 32.129 31.823 -0.030 0.000 0.988 25 V HN 0.637 nan 8.190 nan 0.000 0.466 26 I N 4.904 125.459 120.570 -0.025 0.000 2.509 26 I HA 0.472 4.648 4.170 0.010 0.000 0.293 26 I C 0.171 176.315 176.117 0.045 0.000 1.020 26 I CA -0.723 60.574 61.300 -0.004 0.000 1.088 26 I CB 2.025 40.042 38.000 0.028 0.000 1.267 26 I HN 0.617 nan 8.210 nan 0.000 0.430 27 R N 4.960 125.498 120.500 0.064 0.000 2.234 27 R HA 0.510 4.856 4.340 0.010 0.000 0.324 27 R C -1.377 174.979 176.300 0.094 0.000 1.054 27 R CA -0.261 55.879 56.100 0.067 0.000 0.912 27 R CB 0.796 31.137 30.300 0.068 0.000 1.030 27 R HN 0.425 nan 8.270 nan 0.000 0.455 28 V N 4.064 124.047 119.914 0.114 0.000 2.347 28 V HA 0.274 4.400 4.120 0.010 0.000 0.280 28 V C -0.211 175.993 176.094 0.184 0.000 1.021 28 V CA -0.413 61.974 62.300 0.145 0.000 0.847 28 V CB 1.398 33.313 31.823 0.154 0.000 0.990 28 V HN 0.811 nan 8.190 nan 0.000 0.444 29 S N 6.173 121.945 115.700 0.119 0.000 2.473 29 S HA 0.788 5.264 4.470 0.010 0.000 0.307 29 S C -0.866 173.792 174.600 0.097 0.000 1.094 29 S CA -0.547 57.723 58.200 0.117 0.000 1.070 29 S CB 0.839 64.079 63.200 0.066 0.000 1.019 29 S HN 0.542 nan 8.310 nan 0.000 0.480 30 I N 3.788 124.423 120.570 0.109 0.000 2.447 30 I HA 0.508 4.683 4.170 0.010 0.000 0.287 30 I C -0.416 175.739 176.117 0.063 0.000 1.023 30 I CA -0.427 60.905 61.300 0.053 0.000 1.083 30 I CB 1.953 39.917 38.000 -0.061 0.000 1.245 30 I HN 0.618 nan 8.210 nan 0.000 0.434 31 E N 6.114 126.355 120.200 0.068 0.000 2.340 31 E HA 0.578 4.934 4.350 0.010 0.000 0.273 31 E C -1.345 175.292 176.600 0.062 0.000 0.891 31 E CA -0.910 55.529 56.400 0.065 0.000 0.757 31 E CB 3.294 33.045 29.700 0.086 0.000 1.231 31 E HN 0.404 nan 8.360 nan 0.000 0.439 32 L N 2.138 123.388 121.223 0.044 0.000 2.307 32 L HA 0.384 4.730 4.340 0.010 0.000 0.282 32 L C -0.168 176.728 176.870 0.043 0.000 1.051 32 L CA -0.279 54.590 54.840 0.047 0.000 0.804 32 L CB 1.043 43.117 42.059 0.026 0.000 1.197 32 L HN 0.406 nan 8.230 nan 0.000 0.431 33 Q N 3.302 123.122 119.800 0.034 0.000 2.397 33 Q HA 0.552 4.897 4.340 0.010 0.000 0.275 33 Q C -1.304 174.622 176.000 -0.124 0.000 1.090 33 Q CA -0.753 55.013 55.803 -0.063 0.000 0.809 33 Q CB 3.290 32.013 28.738 -0.026 0.000 1.362 33 Q HN 0.504 nan 8.270 nan 0.000 0.431 34 L N 3.980 125.047 121.223 -0.260 0.000 2.313 34 L HA 0.440 4.786 4.340 0.010 0.000 0.273 34 L C -2.155 174.508 176.870 -0.345 0.000 1.028 34 L CA -1.731 52.985 54.840 -0.207 0.000 0.871 34 L CB 1.082 43.071 42.059 -0.117 0.000 1.242 34 L HN 0.356 nan 8.230 nan 0.000 0.434 43 D N 1.422 121.899 120.400 0.127 0.000 2.498 43 D HA 0.351 4.997 4.640 0.010 0.000 0.247 43 D C -1.175 175.269 176.300 0.241 0.000 1.070 43 D CA -0.622 53.489 54.000 0.185 0.000 0.842 43 D CB 2.257 43.131 40.800 0.123 0.000 1.361 43 D HN 0.386 nan 8.370 nan 0.000 0.484 44 L N 2.239 123.651 121.223 0.316 0.000 2.276 44 L HA 0.348 4.694 4.340 0.010 0.000 0.286 44 L C -1.023 175.962 176.870 0.191 0.000 1.061 44 L CA -0.375 54.588 54.840 0.205 0.000 0.807 44 L CB 1.301 43.467 42.059 0.179 0.000 1.177 44 L HN 0.107 nan 8.230 nan 0.000 0.429 45 V N 5.977 125.983 119.914 0.154 0.000 2.417 45 V HA 0.468 4.593 4.120 0.010 0.000 0.291 45 V C -0.353 175.830 176.094 0.148 0.000 1.024 45 V CA -0.734 61.654 62.300 0.147 0.000 0.861 45 V CB 1.744 33.644 31.823 0.130 0.000 0.985 45 V HN 0.484 nan 8.190 nan 0.000 0.436 46 V N 5.831 125.846 119.914 0.169 0.000 2.398 46 V HA 0.602 4.728 4.120 0.010 0.000 0.286 46 V C 0.052 176.225 176.094 0.132 0.000 1.026 46 V CA -0.621 61.789 62.300 0.184 0.000 0.868 46 V CB 1.589 33.585 31.823 0.287 0.000 0.982 46 V HN 0.865 nan 8.190 nan 0.000 0.443 47 R N 4.543 125.101 120.500 0.097 0.000 2.574 47 R HA 0.669 5.015 4.340 0.010 0.000 0.288 47 R C -1.830 174.505 176.300 0.058 0.000 1.004 47 R CA -0.687 55.440 56.100 0.044 0.000 0.895 47 R CB 1.640 31.917 30.300 -0.037 0.000 1.191 47 R HN 0.696 nan 8.270 nan 0.000 0.444 48 L N 4.051 125.332 121.223 0.097 0.000 2.313 48 L HA 0.550 4.896 4.340 0.010 0.000 0.283 48 L C 0.116 177.116 176.870 0.217 0.000 1.013 48 L CA -0.680 54.270 54.840 0.183 0.000 0.816 48 L CB 1.898 44.127 42.059 0.284 0.000 1.236 48 L HN 0.811 nan 8.230 nan 0.000 0.419 49 T N -2.091 112.596 114.554 0.222 0.000 2.831 49 T HA 0.524 4.880 4.350 0.010 0.000 0.287 49 T C -1.277 173.600 174.700 0.294 0.000 1.070 49 T CA -0.784 61.493 62.100 0.294 0.000 1.010 49 T CB 2.740 71.620 68.868 0.019 0.000 1.264 49 T HN 0.411 nan 8.240 nan 0.000 0.532 50 D N -0.583 119.962 120.400 0.241 0.000 2.788 50 D HA 0.301 4.947 4.640 0.010 0.000 0.247 50 D C -0.101 176.242 176.300 0.072 0.000 1.236 50 D CA -0.406 53.613 54.000 0.033 0.000 0.898 50 D CB 1.950 42.641 40.800 -0.183 0.000 1.401 50 D HN 0.419 nan 8.370 nan 0.000 0.549 51 D N 1.373 121.798 120.400 0.043 0.000 2.221 51 D HA -0.117 4.529 4.640 0.010 0.000 0.204 51 D C 1.673 177.988 176.300 0.025 0.000 0.982 51 D CA 1.334 55.363 54.000 0.048 0.000 0.857 51 D CB 0.196 41.012 40.800 0.026 0.000 0.934 51 D HN 0.550 nan 8.370 nan 0.000 0.475 52 T N -2.928 111.625 114.554 -0.001 0.000 3.105 52 T HA 0.093 4.449 4.350 0.010 0.000 0.253 52 T C 0.062 174.753 174.700 -0.015 0.000 1.047 52 T CA -0.424 61.667 62.100 -0.015 0.000 0.944 52 T CB 0.477 69.327 68.868 -0.030 0.000 1.016 52 T HN -0.190 nan 8.240 nan 0.000 0.544 53 D N 0.453 120.862 120.400 0.014 0.000 2.319 53 D HA 0.245 4.891 4.640 0.010 0.000 0.237 53 D C 0.712 177.073 176.300 0.103 0.000 1.353 53 D CA -0.610 53.409 54.000 0.032 0.000 0.992 53 D CB 0.653 41.492 40.800 0.064 0.000 1.368 53 D HN 0.094 nan 8.370 nan 0.000 0.564 54 L N 2.434 123.661 121.223 0.007 0.000 2.456 54 L HA -0.065 4.281 4.340 0.010 0.000 0.224 54 L C 0.905 177.964 176.870 0.315 0.000 1.148 54 L CA 0.649 55.552 54.840 0.104 0.000 0.825 54 L CB -0.199 41.855 42.059 -0.007 0.000 0.937 54 L HN 0.473 nan 8.230 nan 0.000 0.450 55 Y N -1.624 118.766 120.300 0.150 0.000 2.462 55 Y HA 0.108 4.663 4.550 0.009 0.000 0.261 55 Y C 0.736 176.714 175.900 0.129 0.000 1.146 55 Y CA -1.484 56.688 58.100 0.119 0.000 1.283 55 Y CB -0.389 38.123 38.460 0.087 0.000 1.090 55 Y HN -0.039 nan 8.280 nan 0.000 0.526 56 F N 2.081 122.150 119.950 0.197 0.000 2.471 56 F HA 0.461 4.996 4.527 0.015 0.000 0.365 56 F C -0.733 175.125 175.800 0.097 0.000 1.095 56 F CA -0.779 57.303 58.000 0.137 0.000 1.174 56 F CB 0.424 39.508 39.000 0.140 0.000 1.105 56 F HN -0.147 nan 8.300 nan 0.000 0.535 57 L N 8.258 129.205 121.223 -0.461 0.000 2.639 57 L HA 0.419 4.765 4.340 0.010 0.000 0.264 57 L C -2.345 174.223 176.870 -0.503 0.000 0.948 57 L CA -0.698 53.949 54.840 -0.321 0.000 0.912 57 L CB 0.997 42.964 42.059 -0.152 0.000 1.294 57 L HN 0.520 nan 8.230 nan 0.000 0.412 58 Y N 4.614 124.722 120.300 -0.319 0.000 2.446 58 Y HA 0.752 5.301 4.550 -0.003 0.000 0.345 58 Y C 0.306 176.155 175.900 -0.085 0.000 0.984 58 Y CA -0.386 57.600 58.100 -0.190 0.000 1.058 58 Y CB 2.088 40.452 38.460 -0.160 0.000 1.220 58 Y HN 0.750 nan 8.280 nan 0.000 0.455 59 N N 2.034 120.786 118.700 0.087 0.000 2.732 59 N HA 0.630 5.376 4.740 0.010 0.000 0.259 59 N C -2.477 173.089 175.510 0.093 0.000 1.402 59 N CA -0.706 52.392 53.050 0.079 0.000 0.829 59 N CB 2.221 40.726 38.487 0.029 0.000 1.495 59 N HN 0.589 nan 8.380 nan 0.000 0.511 60 L N -0.007 121.279 121.223 0.105 0.000 2.505 60 L HA 0.613 4.959 4.340 0.010 0.000 0.266 60 L C -1.723 175.219 176.870 0.119 0.000 0.954 60 L CA -0.475 54.429 54.840 0.107 0.000 0.852 60 L CB 1.386 43.520 42.059 0.126 0.000 1.282 60 L HN 0.685 nan 8.230 nan 0.000 0.403 61 I N 6.368 126.999 120.570 0.102 0.000 2.330 61 I HA 0.417 4.593 4.170 0.010 0.000 0.289 61 I C -0.592 175.600 176.117 0.126 0.000 1.001 61 I CA -0.348 61.021 61.300 0.115 0.000 1.193 61 I CB 1.322 39.377 38.000 0.092 0.000 1.345 61 I HN 0.495 nan 8.210 nan 0.000 0.461 62 I N 6.186 126.861 120.570 0.175 0.000 2.371 62 I HA 0.170 4.346 4.170 0.010 0.000 0.282 62 I C 0.701 176.958 176.117 0.233 0.000 1.031 62 I CA -0.265 61.158 61.300 0.206 0.000 1.180 62 I CB 1.236 39.401 38.000 0.275 0.000 1.336 62 I HN 0.604 nan 8.210 nan 0.000 0.467 63 S N 3.408 119.173 115.700 0.109 0.000 2.608 63 S HA 0.166 4.642 4.470 0.010 0.000 0.261 63 S C 1.050 175.523 174.600 -0.211 0.000 1.314 63 S CA -0.319 57.877 58.200 -0.007 0.000 0.992 63 S CB 1.462 64.643 63.200 -0.032 0.000 0.935 63 S HN 0.709 nan 8.310 nan 0.000 0.564 64 E N 0.462 120.320 120.200 -0.571 0.000 2.077 64 E HA -0.187 4.169 4.350 0.010 0.000 0.193 64 E C 1.718 178.114 176.600 -0.340 0.000 0.989 64 E CA 1.543 57.363 56.400 -0.966 0.000 0.800 64 E CB -0.145 29.048 29.700 -0.845 0.000 0.746 64 E HN 0.792 nan 8.360 nan 0.000 0.452 65 E N 0.771 120.855 120.200 -0.194 0.000 2.077 65 E HA -0.181 4.174 4.350 0.010 0.000 0.193 65 E C 1.712 178.285 176.600 -0.045 0.000 0.989 65 E CA 1.330 57.675 56.400 -0.091 0.000 0.800 65 E CB -0.097 29.561 29.700 -0.070 0.000 0.746 65 E HN 0.254 nan 8.360 nan 0.000 0.452 66 D N -0.162 120.223 120.400 -0.025 0.000 2.149 66 D HA -0.176 4.470 4.640 0.010 0.000 0.198 66 D C 1.617 177.939 176.300 0.037 0.000 0.990 66 D CA 0.729 54.736 54.000 0.012 0.000 0.839 66 D CB -0.310 40.518 40.800 0.046 0.000 0.948 66 D HN 0.146 nan 8.370 nan 0.000 0.460 67 F N 1.685 121.590 119.950 -0.076 0.000 2.269 67 F HA -0.142 4.384 4.527 -0.003 0.000 0.301 67 F C 2.323 178.085 175.800 -0.064 0.000 1.082 67 F CA 1.125 59.096 58.000 -0.049 0.000 1.360 67 F CB -0.143 38.922 39.000 0.109 0.000 1.041 67 F HN -0.089 nan 8.300 nan 0.000 0.512 68 Q N -0.247 119.500 119.800 -0.088 0.000 2.133 68 Q HA -0.245 4.101 4.340 0.010 0.000 0.208 68 Q C 2.394 178.266 176.000 -0.213 0.000 0.991 68 Q CA 2.489 58.203 55.803 -0.148 0.000 0.867 68 Q CB -0.240 28.456 28.738 -0.070 0.000 0.911 68 Q HN 0.569 nan 8.270 nan 0.000 0.417 69 S N -0.252 115.343 115.700 -0.176 0.000 2.441 69 S HA -0.060 4.416 4.470 0.010 0.000 0.224 69 S C 1.846 176.318 174.600 -0.213 0.000 1.043 69 S CA 0.270 58.374 58.200 -0.160 0.000 0.948 69 S CB -0.391 62.750 63.200 -0.097 0.000 0.810 69 S HN 0.241 nan 8.310 nan 0.000 0.504 70 L N 3.470 124.546 121.223 -0.245 0.000 2.013 70 L HA -0.133 4.213 4.340 0.010 0.000 0.212 70 L C 2.508 179.132 176.870 -0.410 0.000 1.073 70 L CA 2.296 56.972 54.840 -0.273 0.000 0.753 70 L CB -0.785 41.144 42.059 -0.217 0.000 0.890 70 L HN 0.531 nan 8.230 nan 0.000 0.432 71 K N -1.679 118.283 120.400 -0.730 0.000 2.152 71 K HA -0.130 4.196 4.320 0.010 0.000 0.206 71 K C 1.723 178.122 176.600 -0.336 0.000 1.048 71 K CA 1.858 57.728 56.287 -0.694 0.000 0.933 71 K CB -0.845 31.020 32.500 -1.058 0.000 0.721 71 K HN 0.304 nan 8.250 nan 0.000 0.447 72 V N 2.068 121.817 119.914 -0.275 0.000 2.323 72 V HA -0.211 3.915 4.120 0.010 0.000 0.244 72 V C 2.513 178.532 176.094 -0.126 0.000 1.041 72 V CA 1.846 64.049 62.300 -0.162 0.000 1.025 72 V CB -0.578 31.166 31.823 -0.132 0.000 0.656 72 V HN 0.391 nan 8.190 nan 0.000 0.451 73 Q N -0.512 119.209 119.800 -0.132 0.000 2.135 73 Q HA -0.216 4.130 4.340 0.010 0.000 0.204 73 Q C 2.133 178.083 176.000 -0.082 0.000 0.981 73 Q CA 1.302 57.049 55.803 -0.094 0.000 0.856 73 Q CB -0.126 28.559 28.738 -0.089 0.000 0.902 73 Q HN 0.569 nan 8.270 nan 0.000 0.425 74 Q N -0.946 118.790 119.800 -0.107 0.000 2.360 74 Q HA 0.097 4.443 4.340 0.010 0.000 0.202 74 Q C 0.599 176.575 176.000 -0.041 0.000 0.915 74 Q CA 0.707 56.470 55.803 -0.066 0.000 0.943 74 Q CB 0.963 29.659 28.738 -0.071 0.000 1.064 74 Q HN 0.502 nan 8.270 nan 0.000 0.511 75 G N 1.662 110.426 108.800 -0.060 0.000 2.314 75 G HA2 -0.257 3.709 3.960 0.010 0.000 0.292 75 G HA3 -0.257 3.709 3.960 0.010 0.000 0.292 75 G C -0.274 174.619 174.900 -0.012 0.000 1.059 75 G CA 0.078 45.156 45.100 -0.037 0.000 0.982 75 G HN 0.252 nan 8.290 nan 0.000 0.505 76 L N -0.629 120.574 121.223 -0.033 0.000 2.317 76 L HA 0.579 4.924 4.340 0.010 0.000 0.281 76 L C 1.042 177.925 176.870 0.022 0.000 1.024 76 L CA -0.908 53.948 54.840 0.027 0.000 0.810 76 L CB 1.667 43.763 42.059 0.061 0.000 1.240 76 L HN 0.094 nan 8.230 nan 0.000 0.427 77 L N 5.738 127.002 121.223 0.068 0.000 3.141 77 L HA 0.422 4.767 4.340 0.010 0.000 0.263 77 L C -0.183 176.753 176.870 0.110 0.000 1.312 77 L CA 0.007 54.886 54.840 0.066 0.000 1.012 77 L CB -0.089 41.999 42.059 0.047 0.000 1.408 77 L HN 0.522 nan 8.230 nan 0.000 0.559 78 I N -3.591 117.085 120.570 0.177 0.000 2.934 78 I HA 0.551 4.727 4.170 0.010 0.000 0.306 78 I C -0.690 175.626 176.117 0.331 0.000 1.110 78 I CA -0.920 60.510 61.300 0.216 0.000 1.019 78 I CB 2.069 40.201 38.000 0.220 0.000 1.227 78 I HN -0.014 nan 8.210 nan 0.000 0.434 79 D N 2.578 123.130 120.400 0.254 0.000 2.411 79 D HA 0.048 4.694 4.640 0.010 0.000 0.251 79 D C 0.605 176.998 176.300 0.155 0.000 1.201 79 D CA -0.406 53.767 54.000 0.288 0.000 0.996 79 D CB 1.489 42.395 40.800 0.177 0.000 1.101 79 D HN 0.678 nan 8.370 nan 0.000 0.504 80 F N 0.599 120.464 119.950 -0.142 0.000 2.126 80 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 80 F C 2.589 178.214 175.800 -0.293 0.000 1.096 80 F CA 2.507 60.148 58.000 -0.598 0.000 1.255 80 F CB -0.612 38.189 39.000 -0.331 0.000 0.997 80 F HN 0.532 nan 8.300 nan 0.000 0.479 81 T N -3.444 111.037 114.554 -0.122 0.000 3.035 81 T HA -0.053 4.303 4.350 0.010 0.000 0.268 81 T C 1.830 176.443 174.700 -0.145 0.000 1.109 81 T CA 1.283 63.286 62.100 -0.161 0.000 1.119 81 T CB -0.483 68.372 68.868 -0.022 0.000 0.900 81 T HN 0.216 nan 8.240 nan 0.000 0.503 82 S N 0.057 115.704 115.700 -0.088 0.000 2.517 82 S HA 0.277 4.753 4.470 0.010 0.000 0.214 82 S C 1.039 175.627 174.600 -0.020 0.000 0.991 82 S CA -0.443 57.737 58.200 -0.033 0.000 0.906 82 S CB -0.376 62.844 63.200 0.034 0.000 0.789 82 S HN 0.513 nan 8.310 nan 0.000 0.513 83 F N 4.010 123.823 119.950 -0.227 0.000 2.126 83 F HA 0.002 4.544 4.527 0.025 0.000 0.299 83 F C -1.319 174.426 175.800 -0.092 0.000 1.096 83 F CA 0.824 58.727 58.000 -0.161 0.000 1.255 83 F CB -1.410 37.387 39.000 -0.338 0.000 0.997 83 F HN 0.128 nan 8.300 nan 0.000 0.479 84 P HA -0.215 nan 4.420 nan 0.000 0.215 84 P C 1.474 178.602 177.300 -0.287 0.000 1.157 84 P CA 1.808 64.696 63.100 -0.353 0.000 0.868 84 P CB -0.126 31.435 31.700 -0.232 0.000 0.788 85 Q N 0.113 119.797 119.800 -0.194 0.000 2.230 85 Q HA -0.125 4.221 4.340 0.010 0.000 0.202 85 Q C 2.089 178.007 176.000 -0.136 0.000 0.963 85 Q CA 1.538 57.255 55.803 -0.142 0.000 0.866 85 Q CB -0.803 27.882 28.738 -0.088 0.000 0.931 85 Q HN 0.109 nan 8.270 nan 0.000 0.452 86 K N -0.980 119.343 120.400 -0.129 0.000 2.025 86 K HA -0.125 4.201 4.320 0.010 0.000 0.207 86 K C 1.842 178.381 176.600 -0.103 0.000 1.049 86 K CA 1.068 57.305 56.287 -0.083 0.000 0.933 86 K CB -0.325 32.178 32.500 0.005 0.000 0.714 86 K HN 0.246 nan 8.250 nan 0.000 0.438 87 F N 2.397 122.066 119.950 -0.468 0.000 2.102 87 F HA -0.137 4.402 4.527 0.020 0.000 0.298 87 F C 1.928 177.459 175.800 -0.448 0.000 1.105 87 F CA 0.999 58.702 58.000 -0.495 0.000 1.239 87 F CB -0.641 37.902 39.000 -0.763 0.000 0.991 87 F HN -0.024 nan 8.300 nan 0.000 0.474 88 I N 0.039 120.371 120.570 -0.398 0.000 2.179 88 I HA -0.306 3.870 4.170 0.010 0.000 0.242 88 I C 2.311 178.234 176.117 -0.323 0.000 1.088 88 I CA 1.824 62.796 61.300 -0.547 0.000 1.357 88 I CB -0.641 37.140 38.000 -0.365 0.000 1.051 88 I HN 0.058 nan 8.210 nan 0.000 0.409 89 D N 1.293 121.568 120.400 -0.208 0.000 2.116 89 D HA -0.198 4.448 4.640 0.010 0.000 0.193 89 D C 2.208 178.365 176.300 -0.238 0.000 0.998 89 D CA 1.636 55.528 54.000 -0.179 0.000 0.836 89 D CB -0.154 40.562 40.800 -0.140 0.000 0.951 89 D HN 0.252 nan 8.370 nan 0.000 0.449 90 L N -0.270 120.821 121.223 -0.219 0.000 2.046 90 L HA -0.123 4.223 4.340 0.010 0.000 0.208 90 L C 2.708 179.452 176.870 -0.210 0.000 1.077 90 L CA 0.560 55.254 54.840 -0.244 0.000 0.747 90 L CB -0.297 41.719 42.059 -0.070 0.000 0.896 90 L HN 0.139 nan 8.230 nan 0.000 0.432 91 L N -0.719 120.374 121.223 -0.216 0.000 2.046 91 L HA -0.178 4.167 4.340 0.010 0.000 0.208 91 L C 2.691 179.486 176.870 -0.124 0.000 1.077 91 L CA 1.006 55.715 54.840 -0.218 0.000 0.747 91 L CB -0.534 41.188 42.059 -0.561 0.000 0.896 91 L HN 0.284 nan 8.230 nan 0.000 0.432 92 E N -0.127 119.991 120.200 -0.135 0.000 2.153 92 E HA -0.200 4.156 4.350 0.010 0.000 0.194 92 E C 2.210 178.738 176.600 -0.120 0.000 0.988 92 E CA 0.811 57.172 56.400 -0.064 0.000 0.811 92 E CB -0.158 29.510 29.700 -0.053 0.000 0.746 92 E HN 0.526 nan 8.360 nan 0.000 0.466 93 Q N 0.248 119.900 119.800 -0.247 0.000 2.084 93 Q HA -0.104 4.242 4.340 0.010 0.000 0.202 93 Q C 2.496 178.415 176.000 -0.134 0.000 0.978 93 Q CA 0.898 56.494 55.803 -0.345 0.000 0.844 93 Q CB -0.977 27.176 28.738 -0.975 0.000 0.898 93 Q HN 0.332 nan 8.270 nan 0.000 0.426 94 C N 0.655 119.914 119.300 -0.068 0.000 2.413 94 C HA -0.119 4.346 4.460 0.010 0.000 0.276 94 C C 2.801 177.815 174.990 0.040 0.000 1.248 94 C CA 0.420 59.469 59.018 0.053 0.000 1.742 94 C CB -1.137 26.639 27.740 0.060 0.000 2.017 94 C HN 0.434 nan 8.230 nan 0.000 0.481 95 I N -0.014 120.566 120.570 0.017 0.000 2.252 95 I HA -0.214 3.962 4.170 0.010 0.000 0.245 95 I C 2.471 178.597 176.117 0.015 0.000 1.102 95 I CA 1.358 62.671 61.300 0.023 0.000 1.385 95 I CB -0.550 37.467 38.000 0.028 0.000 1.064 95 I HN 0.370 nan 8.210 nan 0.000 0.414 96 C N 0.589 119.890 119.300 0.001 0.000 2.419 96 C HA -0.086 4.380 4.460 0.010 0.000 0.281 96 C C 2.442 177.447 174.990 0.026 0.000 1.336 96 C CA 0.626 59.646 59.018 0.003 0.000 1.770 96 C CB -0.938 26.793 27.740 -0.015 0.000 1.929 96 C HN 0.467 nan 8.230 nan 0.000 0.509 97 E N 0.643 120.871 120.200 0.048 0.000 2.474 97 E HA -0.079 4.277 4.350 0.010 0.000 0.194 97 E C 2.268 178.902 176.600 0.056 0.000 1.041 97 E CA 0.148 56.591 56.400 0.072 0.000 0.874 97 E CB -0.408 29.372 29.700 0.134 0.000 0.914 97 E HN 0.827 nan 8.360 nan 0.000 0.498 98 Q N 0.704 120.530 119.800 0.045 0.000 2.226 98 Q HA -0.151 4.194 4.340 0.010 0.000 0.204 98 Q C 0.543 176.559 176.000 0.027 0.000 0.975 98 Q CA 1.377 57.202 55.803 0.037 0.000 0.866 98 Q CB 0.001 28.757 28.738 0.030 0.000 0.915 98 Q HN -0.038 nan 8.270 nan 0.000 0.440 99 D N 0.567 120.981 120.400 0.023 0.000 2.349 99 D HA 0.116 4.761 4.640 0.010 0.000 0.214 99 D C -0.180 176.131 176.300 0.018 0.000 1.063 99 D CA 0.183 54.193 54.000 0.017 0.000 0.847 99 D CB 0.302 41.110 40.800 0.012 0.000 0.933 99 D HN 0.272 nan 8.370 nan 0.000 0.513 100 K N 0.908 121.322 120.400 0.024 0.000 2.219 100 K HA 0.107 4.433 4.320 0.010 0.000 0.258 100 K C 1.185 177.797 176.600 0.020 0.000 1.008 100 K CA -0.095 56.206 56.287 0.024 0.000 0.928 100 K CB 1.181 33.700 32.500 0.032 0.000 0.983 100 K HN -0.019 nan 8.250 nan 0.000 0.484 101 E N 0.801 121.011 120.200 0.017 0.000 2.085 101 E HA -0.220 4.136 4.350 0.010 0.000 0.194 101 E C 0.354 176.962 176.600 0.014 0.000 0.994 101 E CA 1.172 57.580 56.400 0.013 0.000 0.801 101 E CB -0.018 29.689 29.700 0.011 0.000 0.743 101 E HN 0.337 nan 8.360 nan 0.000 0.453 102 N N 0.317 119.027 118.700 0.017 0.000 2.707 102 N HA 0.166 4.911 4.740 0.010 0.000 0.249 102 N C -2.911 172.612 175.510 0.021 0.000 1.299 102 N CA -1.839 51.220 53.050 0.015 0.000 0.769 102 N CB 0.898 39.391 38.487 0.010 0.000 1.236 102 N HN -0.221 nan 8.380 nan 0.000 0.524 103 P HA 0.128 nan 4.420 nan 0.000 0.265 103 P C 0.528 177.853 177.300 0.041 0.000 1.193 103 P CA 0.080 63.210 63.100 0.051 0.000 0.765 103 P CB 0.879 32.614 31.700 0.059 0.000 0.823 104 R N 1.414 121.952 120.500 0.064 0.000 2.200 104 R HA 0.132 4.478 4.340 0.010 0.000 0.208 104 R C 0.085 176.279 176.300 -0.176 0.000 1.033 104 R CA 0.769 56.855 56.100 -0.023 0.000 1.000 104 R CB -0.041 30.280 30.300 0.035 0.000 0.906 104 R HN 0.410 nan 8.270 nan 0.000 0.462 105 F N 1.602 121.565 119.950 0.022 0.000 2.518 105 F HA 0.378 4.909 4.527 0.007 0.000 0.323 105 F C -0.321 175.490 175.800 0.019 0.000 1.129 105 F CA -1.180 56.832 58.000 0.020 0.000 0.920 105 F CB 1.875 40.870 39.000 -0.009 0.000 1.160 105 F HN -0.252 nan 8.300 nan 0.000 0.440 106 L N 2.474 123.801 121.223 0.172 0.000 2.409 106 L HA 0.733 5.079 4.340 0.010 0.000 0.255 106 L C -2.013 174.921 176.870 0.107 0.000 1.027 106 L CA -1.240 53.668 54.840 0.114 0.000 0.834 106 L CB 1.567 43.661 42.059 0.059 0.000 1.426 106 L HN 0.509 nan 8.230 nan 0.000 0.411 107 L N 1.578 122.851 121.223 0.084 0.000 2.313 107 L HA 0.582 4.928 4.340 0.010 0.000 0.283 107 L C -0.325 176.575 176.870 0.051 0.000 1.013 107 L CA 0.229 55.117 54.840 0.080 0.000 0.816 107 L CB 1.512 43.620 42.059 0.083 0.000 1.236 107 L HN 0.789 nan 8.230 nan 0.000 0.419 108 Q N 4.020 123.846 119.800 0.043 0.000 2.342 108 Q HA 0.599 4.945 4.340 0.010 0.000 0.267 108 Q C -1.554 174.454 176.000 0.014 0.000 1.038 108 Q CA -0.889 54.926 55.803 0.019 0.000 0.832 108 Q CB 2.975 31.715 28.738 0.002 0.000 1.323 108 Q HN 0.509 nan 8.270 nan 0.000 0.448 109 L N 1.484 122.706 121.223 -0.002 0.000 2.345 109 L HA 0.455 4.800 4.340 0.010 0.000 0.274 109 L C -1.392 175.453 176.870 -0.042 0.000 0.999 109 L CA 0.091 54.910 54.840 -0.035 0.000 0.849 109 L CB 1.733 43.765 42.059 -0.046 0.000 1.220 109 L HN 0.501 nan 8.230 nan 0.000 0.422 110 S N 2.375 118.050 115.700 -0.042 0.000 2.552 110 S HA 0.457 4.933 4.470 0.010 0.000 0.314 110 S C -0.298 174.290 174.600 -0.020 0.000 1.099 110 S CA -0.511 57.676 58.200 -0.023 0.000 1.070 110 S CB 1.567 64.760 63.200 -0.013 0.000 0.998 110 S HN 0.653 nan 8.310 nan 0.000 0.474 111 S N 2.755 118.455 115.700 0.000 0.000 2.572 111 S HA 0.366 4.842 4.470 0.010 0.000 0.279 111 S C 0.256 174.876 174.600 0.033 0.000 1.341 111 S CA -0.522 57.696 58.200 0.029 0.000 1.043 111 S CB 0.125 63.361 63.200 0.060 0.000 0.887 111 S HN 0.812 nan 8.310 nan 0.000 0.516 112 S N 3.389 119.117 115.700 0.048 0.000 2.454 112 S HA 0.550 5.026 4.470 0.010 0.000 0.306 112 S C -0.064 174.566 174.600 0.050 0.000 1.100 112 S CA -0.658 57.567 58.200 0.042 0.000 1.087 112 S CB 1.172 64.397 63.200 0.042 0.000 1.019 112 S HN 1.029 nan 8.310 nan 0.000 0.480 113 S N 2.584 118.304 115.700 0.034 0.000 2.558 113 S HA 0.349 4.825 4.470 0.010 0.000 0.293 113 S C 0.146 174.765 174.600 0.032 0.000 1.292 113 S CA -0.420 57.795 58.200 0.025 0.000 1.063 113 S CB 0.366 63.569 63.200 0.006 0.000 0.831 113 S HN 1.042 nan 8.310 nan 0.000 0.499 114 S N 1.439 117.154 115.700 0.026 0.000 2.548 114 S HA 0.668 5.144 4.470 0.010 0.000 0.286 114 S C 0.499 175.051 174.600 -0.080 0.000 1.098 114 S CA -0.326 57.894 58.200 0.035 0.000 0.930 114 S CB 1.401 64.672 63.200 0.119 0.000 1.070 114 S HN 1.235 nan 8.310 nan 0.000 0.480 115 A N 3.034 125.708 122.820 -0.243 0.000 2.238 115 A HA 0.459 4.785 4.320 0.010 0.000 0.208 115 A C -0.095 176.965 177.584 -0.873 0.000 1.177 115 A CA 0.365 52.049 52.037 -0.588 0.000 0.804 115 A CB -0.483 18.045 19.000 -0.787 0.000 0.823 115 A HN 0.642 nan 8.150 nan 0.000 0.482 116 F N -2.192 117.759 119.950 0.001 0.000 3.064 116 F HA 0.390 4.920 4.527 0.006 0.000 0.353 116 F C 0.901 176.670 175.800 -0.052 0.000 1.393 116 F CA -0.839 57.151 58.000 -0.018 0.000 1.080 116 F CB 0.079 39.079 39.000 -0.001 0.000 1.619 116 F HN -0.144 nan 8.300 nan 0.000 0.465 117 D N -1.640 118.824 120.400 0.107 0.000 2.240 117 D HA -0.011 4.635 4.640 0.010 0.000 0.206 117 D C 0.163 176.344 176.300 -0.199 0.000 0.963 117 D CA 1.119 55.042 54.000 -0.128 0.000 0.863 117 D CB -0.082 40.548 40.800 -0.284 0.000 0.973 117 D HN 0.231 nan 8.370 nan 0.000 0.501 118 H N 0.574 119.700 119.070 0.093 0.000 2.652 118 H HA 0.364 4.928 4.556 0.014 0.000 0.298 118 H C -0.205 175.174 175.328 0.085 0.000 1.076 118 H CA -0.030 56.053 56.048 0.058 0.000 1.360 118 H CB 0.846 30.624 29.762 0.027 0.000 1.421 118 H HN -0.211 nan 8.280 nan 0.000 0.464 119 S N 6.021 121.832 115.700 0.185 0.000 2.448 119 S HA 0.269 4.745 4.470 0.010 0.000 0.320 119 S C -2.149 172.571 174.600 0.201 0.000 1.071 119 S CA -1.227 57.072 58.200 0.164 0.000 1.113 119 S CB 1.281 64.560 63.200 0.131 0.000 0.972 119 S HN 0.461 nan 8.310 nan 0.000 0.465 120 P HA 0.245 nan 4.420 nan 0.000 0.271 120 P C -0.759 176.635 177.300 0.157 0.000 1.233 120 P CA -0.259 62.947 63.100 0.178 0.000 0.789 120 P CB 0.531 32.299 31.700 0.114 0.000 0.951 121 S N 1.143 116.912 115.700 0.115 0.000 2.521 121 S HA 0.373 4.848 4.470 0.010 0.000 0.295 121 S C -0.644 173.933 174.600 -0.039 0.000 1.098 121 S CA -0.695 57.478 58.200 -0.044 0.000 0.999 121 S CB 0.634 63.628 63.200 -0.344 0.000 1.034 121 S HN 0.304 nan 8.310 nan 0.000 0.483 122 N N 2.235 120.920 118.700 -0.025 0.000 2.444 122 N HA 0.257 5.003 4.740 0.010 0.000 0.271 122 N C -0.885 174.615 175.510 -0.017 0.000 1.069 122 N CA -0.451 52.593 53.050 -0.009 0.000 0.965 122 N CB 1.106 39.593 38.487 0.001 0.000 1.092 122 N HN 0.430 nan 8.380 nan 0.000 0.476 123 L N 3.762 124.988 121.223 0.005 0.000 2.259 123 L HA 0.329 4.674 4.340 0.010 0.000 0.288 123 L C -0.710 176.185 176.870 0.040 0.000 1.051 123 L CA -0.395 54.464 54.840 0.032 0.000 0.824 123 L CB -0.049 42.058 42.059 0.080 0.000 1.206 123 L HN 0.316 nan 8.230 nan 0.000 0.429 124 N N 6.249 124.973 118.700 0.040 0.000 2.400 124 N HA 0.464 5.210 4.740 0.010 0.000 0.288 124 N C -0.835 174.724 175.510 0.081 0.000 1.024 124 N CA -0.254 52.824 53.050 0.046 0.000 0.894 124 N CB 2.213 40.713 38.487 0.023 0.000 1.173 124 N HN 0.503 nan 8.380 nan 0.000 0.487 125 I N 1.727 122.365 120.570 0.113 0.000 2.312 125 I HA 0.283 4.459 4.170 0.010 0.000 0.290 125 I C -0.390 175.843 176.117 0.194 0.000 1.008 125 I CA -0.795 60.605 61.300 0.168 0.000 1.226 125 I CB 1.259 39.382 38.000 0.205 0.000 1.371 125 I HN -0.010 nan 8.210 nan 0.000 0.468 126 V N 6.081 126.087 119.914 0.153 0.000 2.495 126 V HA 0.330 4.456 4.120 0.010 0.000 0.298 126 V C -0.111 175.996 176.094 0.022 0.000 1.031 126 V CA -0.681 61.677 62.300 0.097 0.000 0.871 126 V CB 1.888 33.713 31.823 0.002 0.000 0.988 126 V HN 0.724 nan 8.190 nan 0.000 0.432 127 E N 3.190 123.374 120.200 -0.027 0.000 2.191 127 E HA 0.674 5.030 4.350 0.010 0.000 0.278 127 E C -0.582 175.915 176.600 -0.173 0.000 0.972 127 E CA -0.402 55.767 56.400 -0.385 0.000 0.804 127 E CB 1.708 31.108 29.700 -0.500 0.000 1.110 127 E HN 0.856 nan 8.360 nan 0.000 0.394 128 T N 1.524 115.961 114.554 -0.195 0.000 2.906 128 T HA 0.499 4.854 4.350 0.010 0.000 0.295 128 T C -0.784 173.873 174.700 -0.071 0.000 1.061 128 T CA -1.068 60.993 62.100 -0.065 0.000 1.000 128 T CB 1.469 70.320 68.868 -0.028 0.000 1.103 128 T HN 0.394 nan 8.240 nan 0.000 0.486 129 N N 0.413 119.095 118.700 -0.029 0.000 2.599 129 N HA 0.540 5.286 4.740 0.010 0.000 0.283 129 N C 0.409 175.914 175.510 -0.007 0.000 1.160 129 N CA 0.649 53.686 53.050 -0.021 0.000 0.869 129 N CB 1.090 39.562 38.487 -0.024 0.000 1.448 129 N HN 1.305 nan 8.380 nan 0.000 0.535 130 A N 3.156 125.975 122.820 -0.002 0.000 5.175 130 A HA -0.361 3.965 4.320 0.010 0.000 0.332 130 A C 1.245 178.834 177.584 0.008 0.000 1.800 130 A CA 2.032 54.071 52.037 0.002 0.000 0.707 130 A CB -1.824 17.176 19.000 -0.000 0.000 1.405 130 A HN 0.786 nan 8.150 nan 0.000 0.388 131 D N 0.243 120.646 120.400 0.005 0.000 2.249 131 D HA 0.038 4.684 4.640 0.010 0.000 0.205 131 D C 0.448 176.755 176.300 0.011 0.000 0.962 131 D CA 0.999 55.005 54.000 0.010 0.000 0.860 131 D CB -0.225 40.575 40.800 -0.000 0.000 0.955 131 D HN 0.507 nan 8.370 nan 0.000 0.505 132 K N 1.031 121.426 120.400 -0.009 0.000 2.185 132 K HA 0.305 4.631 4.320 0.010 0.000 0.271 132 K C 0.018 176.624 176.600 0.010 0.000 1.013 132 K CA -0.289 55.971 56.287 -0.044 0.000 0.943 132 K CB 0.975 33.442 32.500 -0.055 0.000 0.998 132 K HN 0.447 nan 8.250 nan 0.000 0.468 133 H N -1.130 117.909 119.070 -0.052 0.000 3.046 133 H HA 0.646 5.207 4.556 0.008 0.000 0.363 133 H C -1.886 173.396 175.328 -0.076 0.000 1.203 133 H CA -1.119 54.890 56.048 -0.065 0.000 1.169 133 H CB 1.011 30.742 29.762 -0.050 0.000 1.851 133 H HN 0.312 nan 8.280 nan 0.000 0.546 134 L N 2.011 123.308 121.223 0.124 0.000 2.438 134 L HA 0.563 4.909 4.340 0.010 0.000 0.270 134 L C -0.956 175.930 176.870 0.027 0.000 0.972 134 L CA -0.081 54.754 54.840 -0.009 0.000 0.831 134 L CB 2.447 44.392 42.059 -0.189 0.000 1.273 134 L HN 0.946 nan 8.230 nan 0.000 0.405 135 T N 4.278 118.852 114.554 0.034 0.000 2.727 135 T HA 0.286 4.642 4.350 0.010 0.000 0.298 135 T C 1.030 175.719 174.700 -0.018 0.000 0.942 135 T CA -0.028 62.098 62.100 0.043 0.000 0.997 135 T CB 0.069 68.968 68.868 0.052 0.000 0.917 135 T HN 0.524 nan 8.240 nan 0.000 0.487 136 H N 2.055 121.170 119.070 0.076 0.000 2.470 136 H HA 0.215 4.776 4.556 0.007 0.000 0.289 136 H C 0.015 175.380 175.328 0.061 0.000 1.033 136 H CA 0.544 56.645 56.048 0.087 0.000 1.331 136 H CB 0.459 30.309 29.762 0.147 0.000 1.414 136 H HN 0.203 nan 8.280 nan 0.000 0.545 137 L N -0.318 120.995 121.223 0.149 0.000 2.611 137 L HA 0.218 4.564 4.340 0.010 0.000 0.260 137 L C -0.972 175.914 176.870 0.027 0.000 0.924 137 L CA -0.316 54.560 54.840 0.061 0.000 0.901 137 L CB 2.421 44.480 42.059 0.000 0.000 1.369 137 L HN -0.181 nan 8.230 nan 0.000 0.415 138 S N 4.868 120.569 115.700 0.002 0.000 2.524 138 S HA 0.628 5.104 4.470 0.010 0.000 0.227 138 S C -1.160 173.435 174.600 -0.009 0.000 1.304 138 S CA -0.472 57.729 58.200 0.001 0.000 1.185 138 S CB 0.057 63.261 63.200 0.006 0.000 1.104 138 S HN 0.498 nan 8.310 nan 0.000 0.475 139 L N 3.928 125.144 121.223 -0.012 0.000 2.276 139 L HA 0.508 4.854 4.340 0.010 0.000 0.286 139 L C 0.483 177.369 176.870 0.026 0.000 1.061 139 L CA -0.578 54.264 54.840 0.003 0.000 0.807 139 L CB 1.021 43.082 42.059 0.004 0.000 1.177 139 L HN 0.444 nan 8.230 nan 0.000 0.429 140 K N 5.088 125.506 120.400 0.030 0.000 2.250 140 K HA 0.437 4.762 4.320 0.010 0.000 0.285 140 K C -0.877 175.763 176.600 0.067 0.000 1.097 140 K CA -0.380 55.932 56.287 0.041 0.000 0.913 140 K CB 0.318 32.838 32.500 0.033 0.000 1.179 140 K HN 0.512 nan 8.250 nan 0.000 0.462 141 L N 5.013 126.288 121.223 0.087 0.000 2.360 141 L HA 0.476 4.822 4.340 0.010 0.000 0.271 141 L C -0.148 176.845 176.870 0.204 0.000 1.057 141 L CA -1.120 53.805 54.840 0.141 0.000 0.803 141 L CB 1.019 43.177 42.059 0.166 0.000 1.207 141 L HN 0.421 nan 8.230 nan 0.000 0.445 142 L N 2.762 124.086 121.223 0.167 0.000 2.331 142 L HA 0.506 4.851 4.340 0.010 0.000 0.275 142 L C -2.161 174.698 176.870 -0.018 0.000 1.022 142 L CA -1.972 52.930 54.840 0.103 0.000 0.812 142 L CB 1.804 43.866 42.059 0.004 0.000 1.257 142 L HN 0.340 nan 8.230 nan 0.000 0.435 143 P HA 0.029 nan 4.420 nan 0.000 0.268 143 P C -0.165 176.898 177.300 -0.395 0.000 1.204 143 P CA -0.141 62.556 63.100 -0.672 0.000 0.768 143 P CB 0.602 32.054 31.700 -0.413 0.000 0.842 144 G N 2.651 111.197 108.800 -0.424 0.000 2.406 144 G HA2 0.314 4.279 3.960 0.010 0.000 0.251 144 G HA3 0.314 4.279 3.960 0.010 0.000 0.251 144 G C 0.393 175.183 174.900 -0.182 0.000 1.271 144 G CA -0.241 44.716 45.100 -0.239 0.000 0.859 144 G HN 0.603 nan 8.290 nan 0.000 0.540 145 S N 1.481 117.097 115.700 -0.140 0.000 2.624 145 S HA 0.142 4.618 4.470 0.010 0.000 0.263 145 S C 0.727 175.273 174.600 -0.090 0.000 1.287 145 S CA -0.334 57.800 58.200 -0.110 0.000 0.990 145 S CB 1.375 64.512 63.200 -0.104 0.000 0.950 145 S HN 0.463 nan 8.310 nan 0.000 0.561 146 D N 1.084 121.434 120.400 -0.084 0.000 2.218 146 D HA -0.025 4.620 4.640 0.010 0.000 0.204 146 D C 1.874 178.140 176.300 -0.057 0.000 0.976 146 D CA 1.443 55.389 54.000 -0.090 0.000 0.853 146 D CB -0.732 40.009 40.800 -0.099 0.000 0.939 146 D HN 0.698 nan 8.370 nan 0.000 0.481 147 T N 0.679 115.203 114.554 -0.049 0.000 2.708 147 T HA -0.131 4.225 4.350 0.010 0.000 0.266 147 T C 1.347 176.033 174.700 -0.022 0.000 1.037 147 T CA 1.159 63.238 62.100 -0.035 0.000 1.146 147 T CB -0.190 68.655 68.868 -0.038 0.000 0.865 147 T HN 0.149 nan 8.240 nan 0.000 0.435 148 D N 0.938 121.321 120.400 -0.029 0.000 2.117 148 D HA -0.002 4.643 4.640 0.010 0.000 0.197 148 D C 2.110 178.432 176.300 0.037 0.000 0.987 148 D CA 0.843 54.839 54.000 -0.008 0.000 0.829 148 D CB -0.211 40.567 40.800 -0.037 0.000 0.961 148 D HN 0.379 nan 8.370 nan 0.000 0.460 149 I N 0.944 121.527 120.570 0.022 0.000 2.353 149 I HA -0.199 3.977 4.170 0.010 0.000 0.248 149 I C 2.534 178.712 176.117 0.102 0.000 1.119 149 I CA 0.765 62.116 61.300 0.084 0.000 1.417 149 I CB -0.169 37.847 38.000 0.028 0.000 1.078 149 I HN -0.075 nan 8.210 nan 0.000 0.421 150 K N 1.859 122.282 120.400 0.039 0.000 2.032 150 K HA -0.221 4.105 4.320 0.010 0.000 0.209 150 K C 2.088 178.709 176.600 0.034 0.000 1.048 150 K CA 1.612 57.916 56.287 0.028 0.000 0.927 150 K CB 0.014 32.514 32.500 -0.001 0.000 0.712 150 K HN 0.216 nan 8.250 nan 0.000 0.441 151 K N -0.476 119.947 120.400 0.039 0.000 2.063 151 K HA -0.213 4.112 4.320 0.010 0.000 0.208 151 K C 2.231 178.880 176.600 0.082 0.000 1.048 151 K CA 1.788 58.097 56.287 0.036 0.000 0.928 151 K CB -0.382 32.131 32.500 0.021 0.000 0.713 151 K HN 0.223 nan 8.250 nan 0.000 0.442 152 Y N 1.774 122.080 120.300 0.010 0.000 2.163 152 Y HA -0.131 4.427 4.550 0.014 0.000 0.288 152 Y C 1.795 177.717 175.900 0.035 0.000 1.136 152 Y CA 1.215 59.332 58.100 0.028 0.000 1.147 152 Y CB -0.290 38.196 38.460 0.043 0.000 0.987 152 Y HN -0.079 nan 8.280 nan 0.000 0.509 153 L N -0.355 120.830 121.223 -0.063 0.000 2.079 153 L HA -0.240 4.106 4.340 0.010 0.000 0.210 153 L C 2.731 179.523 176.870 -0.130 0.000 1.081 153 L CA 1.187 55.952 54.840 -0.125 0.000 0.752 153 L CB -1.060 41.016 42.059 0.028 0.000 0.896 153 L HN 0.333 nan 8.230 nan 0.000 0.433 154 A N -0.531 122.245 122.820 -0.074 0.000 1.902 154 A HA -0.184 4.142 4.320 0.010 0.000 0.217 154 A C 2.524 180.057 177.584 -0.086 0.000 1.181 154 A CA 2.007 54.008 52.037 -0.060 0.000 0.623 154 A CB -0.564 18.418 19.000 -0.031 0.000 0.818 154 A HN 0.368 nan 8.150 nan 0.000 0.443 155 S N -0.761 114.872 115.700 -0.111 0.000 2.359 155 S HA -0.217 4.259 4.470 0.010 0.000 0.224 155 S C 1.961 176.466 174.600 -0.159 0.000 1.035 155 S CA 1.512 59.647 58.200 -0.108 0.000 1.018 155 S CB -0.737 62.417 63.200 -0.075 0.000 0.876 155 S HN 0.724 nan 8.310 nan 0.000 0.448 156 C N 0.971 120.096 119.300 -0.293 0.000 2.429 156 C HA -0.000 4.465 4.460 0.010 0.000 0.277 156 C C 2.517 177.425 174.990 -0.137 0.000 1.262 156 C CA 0.455 59.319 59.018 -0.257 0.000 1.733 156 C CB -1.362 26.157 27.740 -0.369 0.000 2.010 156 C HN 0.520 nan 8.230 nan 0.000 0.483 157 L N 1.317 122.472 121.223 -0.114 0.000 2.017 157 L HA -0.090 4.256 4.340 0.010 0.000 0.208 157 L C 2.554 179.393 176.870 -0.051 0.000 1.073 157 L CA 2.049 56.849 54.840 -0.067 0.000 0.745 157 L CB -0.957 41.072 42.059 -0.050 0.000 0.894 157 L HN 0.226 nan 8.230 nan 0.000 0.432 158 S N -0.772 114.897 115.700 -0.050 0.000 2.370 158 S HA -0.195 4.281 4.470 0.010 0.000 0.226 158 S C 2.013 176.593 174.600 -0.033 0.000 1.033 158 S CA 1.527 59.706 58.200 -0.035 0.000 1.011 158 S CB -0.444 62.739 63.200 -0.029 0.000 0.852 158 S HN 0.564 nan 8.310 nan 0.000 0.457 159 S N 1.044 116.718 115.700 -0.043 0.000 2.356 159 S HA -0.075 4.401 4.470 0.010 0.000 0.223 159 S C 2.041 176.622 174.600 -0.032 0.000 1.032 159 S CA 1.241 59.419 58.200 -0.036 0.000 1.005 159 S CB -0.424 62.751 63.200 -0.043 0.000 0.867 159 S HN 0.343 nan 8.310 nan 0.000 0.449 160 V N 1.814 121.705 119.914 -0.039 0.000 2.490 160 V HA -0.161 3.965 4.120 0.010 0.000 0.250 160 V C 2.164 178.244 176.094 -0.024 0.000 1.061 160 V CA 1.561 63.843 62.300 -0.031 0.000 1.064 160 V CB -0.566 31.237 31.823 -0.034 0.000 0.670 160 V HN 0.408 nan 8.190 nan 0.000 0.461 161 K N -0.031 120.355 120.400 -0.024 0.000 2.097 161 K HA -0.182 4.143 4.320 0.010 0.000 0.205 161 K C 2.252 178.843 176.600 -0.015 0.000 1.050 161 K CA 1.433 57.709 56.287 -0.018 0.000 0.938 161 K CB -0.154 32.336 32.500 -0.017 0.000 0.718 161 K HN 0.556 nan 8.250 nan 0.000 0.442 162 E N 1.391 121.581 120.200 -0.016 0.000 2.077 162 E HA -0.277 4.079 4.350 0.010 0.000 0.193 162 E C 1.968 178.560 176.600 -0.013 0.000 0.989 162 E CA 1.446 57.838 56.400 -0.013 0.000 0.800 162 E CB 0.126 29.818 29.700 -0.013 0.000 0.746 162 E HN 0.228 nan 8.360 nan 0.000 0.452 163 E N 1.106 121.297 120.200 -0.015 0.000 2.051 163 E HA -0.215 4.140 4.350 0.010 0.000 0.192 163 E C 2.080 178.672 176.600 -0.013 0.000 0.991 163 E CA 1.630 58.021 56.400 -0.015 0.000 0.799 163 E CB -0.113 29.577 29.700 -0.017 0.000 0.748 163 E HN 0.133 nan 8.360 nan 0.000 0.449 164 K N 0.017 120.409 120.400 -0.013 0.000 2.057 164 K HA -0.243 4.083 4.320 0.010 0.000 0.207 164 K C 2.343 178.937 176.600 -0.010 0.000 1.049 164 K CA 1.668 57.948 56.287 -0.012 0.000 0.931 164 K CB -0.128 32.364 32.500 -0.012 0.000 0.714 164 K HN 0.253 nan 8.250 nan 0.000 0.440 165 Q N 0.537 120.331 119.800 -0.010 0.000 2.050 165 Q HA -0.227 4.119 4.340 0.010 0.000 0.202 165 Q C 1.985 177.981 176.000 -0.008 0.000 0.980 165 Q CA 1.673 57.471 55.803 -0.008 0.000 0.840 165 Q CB 0.059 28.792 28.738 -0.008 0.000 0.898 165 Q HN 0.401 nan 8.270 nan 0.000 0.424 166 Q N -0.000 119.794 119.800 -0.009 0.000 2.124 166 Q HA -0.175 4.171 4.340 0.010 0.000 0.202 166 Q C 2.091 178.086 176.000 -0.008 0.000 0.977 166 Q CA 1.331 57.129 55.803 -0.008 0.000 0.850 166 Q CB -0.110 28.622 28.738 -0.009 0.000 0.901 166 Q HN 0.327 nan 8.270 nan 0.000 0.429 167 L N 0.656 121.874 121.223 -0.009 0.000 2.093 167 L HA -0.179 4.166 4.340 0.010 0.000 0.208 167 L C 1.992 178.858 176.870 -0.008 0.000 1.085 167 L CA 1.741 56.575 54.840 -0.009 0.000 0.755 167 L CB -0.261 41.792 42.059 -0.009 0.000 0.904 167 L HN 0.155 nan 8.230 nan 0.000 0.435 168 Q N -0.921 118.874 119.800 -0.007 0.000 2.050 168 Q HA -0.281 4.065 4.340 0.010 0.000 0.202 168 Q C 2.247 178.244 176.000 -0.006 0.000 0.980 168 Q CA 1.984 57.783 55.803 -0.006 0.000 0.840 168 Q CB -0.239 28.495 28.738 -0.006 0.000 0.898 168 Q HN 0.662 nan 8.270 nan 0.000 0.424 169 Q N 1.020 120.817 119.800 -0.006 0.000 2.124 169 Q HA -0.226 4.120 4.340 0.010 0.000 0.202 169 Q C 2.013 178.009 176.000 -0.006 0.000 0.977 169 Q CA 1.490 57.289 55.803 -0.005 0.000 0.850 169 Q CB 0.021 28.756 28.738 -0.006 0.000 0.901 169 Q HN 0.140 nan 8.270 nan 0.000 0.429 170 K N -0.063 120.333 120.400 -0.006 0.000 2.057 170 K HA -0.167 4.159 4.320 0.010 0.000 0.206 170 K C 2.108 178.704 176.600 -0.006 0.000 1.050 170 K CA 1.058 57.342 56.287 -0.006 0.000 0.935 170 K CB -0.168 32.328 32.500 -0.007 0.000 0.715 170 K HN 0.277 nan 8.250 nan 0.000 0.439 171 L N 2.032 123.251 121.223 -0.006 0.000 2.046 171 L HA -0.151 4.195 4.340 0.010 0.000 0.208 171 L C 2.339 179.206 176.870 -0.005 0.000 1.077 171 L CA 1.554 56.390 54.840 -0.005 0.000 0.747 171 L CB -0.477 41.579 42.059 -0.006 0.000 0.896 171 L HN 0.148 nan 8.230 nan 0.000 0.432 172 R N -0.228 120.269 120.500 -0.005 0.000 2.094 172 R HA -0.248 4.098 4.340 0.010 0.000 0.239 172 R C 2.391 178.688 176.300 -0.004 0.000 1.137 172 R CA 2.074 58.172 56.100 -0.004 0.000 0.943 172 R CB -0.516 29.781 30.300 -0.004 0.000 0.850 172 R HN 0.418 nan 8.270 nan 0.000 0.433 173 K N 0.101 120.499 120.400 -0.004 0.000 2.032 173 K HA -0.136 4.189 4.320 0.010 0.000 0.209 173 K C 1.916 178.513 176.600 -0.004 0.000 1.048 173 K CA 2.025 58.310 56.287 -0.004 0.000 0.927 173 K CB -0.058 32.440 32.500 -0.004 0.000 0.712 173 K HN 0.103 nan 8.250 nan 0.000 0.441 174 T N 0.759 115.310 114.554 -0.004 0.000 2.746 174 T HA -0.168 4.188 4.350 0.010 0.000 0.267 174 T C 1.602 176.300 174.700 -0.004 0.000 1.039 174 T CA 1.719 63.816 62.100 -0.004 0.000 1.142 174 T CB -0.258 68.607 68.868 -0.005 0.000 0.866 174 T HN 0.391 nan 8.240 nan 0.000 0.444 175 E N 1.605 121.802 120.200 -0.004 0.000 2.085 175 E HA -0.080 4.276 4.350 0.010 0.000 0.194 175 E C 0.991 177.589 176.600 -0.003 0.000 0.994 175 E CA 1.036 57.434 56.400 -0.004 0.000 0.801 175 E CB -0.119 29.579 29.700 -0.004 0.000 0.743 175 E HN 0.602 nan 8.360 nan 0.000 0.453 176 E N 0.000 120.198 120.200 -0.003 0.000 2.725 176 E HA 0.000 4.356 4.350 0.010 0.000 0.291 176 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 176 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440