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 1xvw_1_B DATA FIRST_RESID -6 DATA SEQUENCE KVPRGSHMLN VGATAPDFTL RDQNQQLVTL RGYRGAKNVL LVFFPLAFTG DATA SEQUENCE IXQGELDQLR DHLPEFENDD SAALAISVGP PPTHKIWATQ SGFTFPLLSD DATA SEQUENCE FWPHGAVSQA YGVFNEQAGI ANRGTFVVDR SGIIRFAEMK QPGEVRDQRL DATA SEQUENCE WTDALAALTA 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.569 176.600 -0.051 0.000 0.988 -6 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 -6 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 -5 V N 4.205 124.084 119.914 -0.058 0.000 2.304 -5 V HA 0.231 4.351 4.120 0.000 0.000 0.269 -5 V C -1.767 174.292 176.094 -0.059 0.000 1.036 -5 V CA -1.516 60.750 62.300 -0.057 0.000 0.840 -5 V CB 0.842 32.630 31.823 -0.058 0.000 1.036 -5 V HN 0.532 nan 8.190 nan 0.000 0.466 -4 P HA 0.137 nan 4.420 nan 0.000 0.265 -4 P C -0.046 177.244 177.300 -0.017 0.000 1.193 -4 P CA 0.074 63.146 63.100 -0.046 0.000 0.765 -4 P CB 0.964 32.630 31.700 -0.056 0.000 0.823 -3 R N 1.736 122.238 120.500 0.003 0.000 2.509 -3 R HA 0.250 4.590 4.340 0.000 0.000 0.297 -3 R C 1.509 177.861 176.300 0.086 0.000 0.951 -3 R CA 0.302 56.424 56.100 0.037 0.000 1.103 -3 R CB 0.341 30.646 30.300 0.009 0.000 1.283 -3 R HN 0.755 nan 8.270 nan 0.000 0.534 -2 G N 1.203 110.061 108.800 0.097 0.000 2.675 -2 G HA2 -0.400 3.560 3.960 0.000 0.000 0.312 -2 G HA3 -0.400 3.560 3.960 0.000 0.000 0.312 -2 G C 0.598 175.596 174.900 0.164 0.000 1.186 -2 G CA 0.640 45.835 45.100 0.159 0.000 0.965 -2 G HN 0.292 nan 8.290 nan 0.000 0.548 -1 S N 0.269 116.044 115.700 0.125 0.000 2.663 -1 S HA 0.282 4.752 4.470 0.000 0.000 0.243 -1 S C 0.482 175.168 174.600 0.144 0.000 1.009 -1 S CA 0.525 58.789 58.200 0.107 0.000 0.988 -1 S CB -0.217 63.017 63.200 0.057 0.000 0.896 -1 S HN 0.709 nan 8.310 nan 0.000 0.502 0 H N 2.275 121.363 119.070 0.029 0.000 3.118 0 H HA 0.247 4.803 4.556 0.000 0.000 0.266 0 H C 0.462 175.809 175.328 0.032 0.000 1.465 0 H CA -0.387 55.673 56.048 0.020 0.000 1.460 0 H CB -0.022 29.746 29.762 0.009 0.000 1.661 0 H HN 0.354 nan 8.280 nan 0.000 0.516 1 M N 5.591 125.278 119.600 0.145 0.000 2.261 1 M HA -0.031 4.449 4.480 0.000 0.000 0.350 1 M C -0.680 175.631 176.300 0.018 0.000 1.343 1 M CA 0.184 55.547 55.300 0.105 0.000 1.003 1 M CB 0.290 32.957 32.600 0.111 0.000 1.848 1 M HN 0.605 nan 8.290 nan 0.000 0.456 2 L N 5.104 126.362 121.223 0.058 0.000 2.456 2 L HA 0.069 4.409 4.340 0.000 0.000 0.272 2 L C 0.474 177.416 176.870 0.121 0.000 1.189 2 L CA -0.008 54.817 54.840 -0.025 0.000 0.846 2 L CB 0.306 42.273 42.059 -0.152 0.000 1.111 2 L HN 0.766 nan 8.230 nan 0.000 0.475 3 N N 0.619 119.335 118.700 0.027 0.000 2.592 3 N HA 0.344 5.084 4.740 0.000 0.000 0.292 3 N C -0.889 174.651 175.510 0.051 0.000 1.260 3 N CA -0.629 52.450 53.050 0.048 0.000 0.910 3 N CB 1.694 40.183 38.487 0.002 0.000 1.257 3 N HN 0.140 nan 8.380 nan 0.000 0.569 4 V N 0.781 120.723 119.914 0.047 0.000 2.788 4 V HA 0.262 4.382 4.120 0.000 0.000 0.307 4 V C 1.557 177.671 176.094 0.033 0.000 1.069 4 V CA 1.601 63.936 62.300 0.057 0.000 1.173 4 V CB 0.271 32.126 31.823 0.054 0.000 0.925 4 V HN 1.005 nan 8.190 nan 0.000 0.492 5 G N 2.974 111.795 108.800 0.034 0.000 2.238 5 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 5 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 5 G C 0.359 175.255 174.900 -0.006 0.000 0.996 5 G CA 0.138 45.247 45.100 0.014 0.000 0.632 5 G HN 1.508 nan 8.290 nan 0.000 0.503 6 A N 0.601 123.409 122.820 -0.020 0.000 2.316 6 A HA 0.713 5.033 4.320 0.000 0.000 0.284 6 A C 0.674 178.218 177.584 -0.067 0.000 1.115 6 A CA 0.837 52.839 52.037 -0.058 0.000 0.812 6 A CB 0.416 19.357 19.000 -0.098 0.000 1.064 6 A HN 0.729 nan 8.150 nan 0.000 0.489 7 T N 2.138 116.642 114.554 -0.083 0.000 2.888 7 T HA 0.399 4.749 4.350 0.000 0.000 0.301 7 T C 0.630 175.239 174.700 -0.152 0.000 1.001 7 T CA 0.694 62.742 62.100 -0.085 0.000 1.147 7 T CB 0.422 69.242 68.868 -0.081 0.000 0.931 7 T HN 0.972 nan 8.240 nan 0.000 0.541 8 A N 6.164 128.909 122.820 -0.125 0.000 2.409 8 A HA 0.476 4.797 4.320 0.000 0.000 0.267 8 A C -2.145 175.312 177.584 -0.212 0.000 1.127 8 A CA -1.483 50.430 52.037 -0.207 0.000 0.795 8 A CB -0.251 18.774 19.000 0.042 0.000 1.061 8 A HN 0.495 nan 8.150 nan 0.000 0.502 9 P HA 0.052 nan 4.420 nan 0.000 0.263 9 P C -0.368 176.981 177.300 0.081 0.000 1.195 9 P CA 0.243 63.227 63.100 -0.193 0.000 0.762 9 P CB 0.514 32.033 31.700 -0.302 0.000 0.799 10 D N 2.777 123.187 120.400 0.017 0.000 2.344 10 D HA 0.441 5.081 4.640 0.000 0.000 0.244 10 D C -0.671 175.675 176.300 0.076 0.000 1.134 10 D CA 0.173 54.139 54.000 -0.058 0.000 0.930 10 D CB 0.238 40.991 40.800 -0.078 0.000 1.175 10 D HN 0.220 nan 8.370 nan 0.000 0.437 11 F N -1.912 118.088 119.950 0.084 0.000 2.741 11 F HA 0.537 5.064 4.527 0.000 0.000 0.311 11 F C -1.379 174.457 175.800 0.061 0.000 1.149 11 F CA -0.971 57.073 58.000 0.073 0.000 0.930 11 F CB 1.187 40.246 39.000 0.099 0.000 1.312 11 F HN 0.073 nan 8.300 nan 0.000 0.450 12 T N 3.293 118.067 114.554 0.367 0.000 2.906 12 T HA 0.729 5.079 4.350 0.000 0.000 0.302 12 T C -0.970 173.890 174.700 0.266 0.000 1.002 12 T CA -0.420 61.835 62.100 0.259 0.000 0.988 12 T CB 0.867 69.810 68.868 0.125 0.000 0.972 12 T HN 0.654 nan 8.240 nan 0.000 0.447 13 L N 2.152 123.545 121.223 0.282 0.000 2.350 13 L HA 0.670 5.010 4.340 0.000 0.000 0.260 13 L C 0.048 177.002 176.870 0.140 0.000 1.015 13 L CA -1.427 53.513 54.840 0.167 0.000 0.821 13 L CB 1.816 43.923 42.059 0.081 0.000 1.370 13 L HN 0.259 nan 8.230 nan 0.000 0.416 14 R N 1.287 121.853 120.500 0.111 0.000 2.390 14 R HA 0.242 4.582 4.340 0.000 0.000 0.291 14 R C -0.857 175.504 176.300 0.103 0.000 1.070 14 R CA -0.612 55.545 56.100 0.095 0.000 1.014 14 R CB 1.061 31.405 30.300 0.074 0.000 1.007 14 R HN 0.636 nan 8.270 nan 0.000 0.466 15 D N 1.011 121.470 120.400 0.098 0.000 2.506 15 D HA -0.054 4.586 4.640 0.000 0.000 0.272 15 D C 1.051 177.415 176.300 0.106 0.000 1.214 15 D CA -0.465 53.599 54.000 0.106 0.000 1.067 15 D CB 0.425 41.281 40.800 0.092 0.000 1.117 15 D HN 0.363 nan 8.370 nan 0.000 0.578 16 Q N -0.065 119.805 119.800 0.116 0.000 2.364 16 Q HA -0.177 4.164 4.340 0.000 0.000 0.209 16 Q C 0.002 176.041 176.000 0.066 0.000 0.977 16 Q CA 1.354 57.227 55.803 0.116 0.000 0.885 16 Q CB -0.881 27.933 28.738 0.127 0.000 0.941 16 Q HN 0.586 nan 8.270 nan 0.000 0.464 17 N N 0.184 118.915 118.700 0.052 0.000 2.238 17 N HA 0.041 4.781 4.740 0.000 0.000 0.222 17 N C -0.544 174.987 175.510 0.034 0.000 1.133 17 N CA -0.006 53.066 53.050 0.037 0.000 0.854 17 N CB 0.510 39.015 38.487 0.031 0.000 1.041 17 N HN 0.023 nan 8.380 nan 0.000 0.510 18 Q N -0.002 119.821 119.800 0.039 0.000 2.424 18 Q HA -0.182 4.158 4.340 0.000 0.000 0.234 18 Q C -0.966 175.060 176.000 0.042 0.000 0.748 18 Q CA 0.893 56.717 55.803 0.035 0.000 1.286 18 Q CB -1.061 27.690 28.738 0.022 0.000 1.494 18 Q HN 0.356 nan 8.270 nan 0.000 0.683 19 Q N 0.331 120.161 119.800 0.049 0.000 2.259 19 Q HA 0.421 4.761 4.340 0.000 0.000 0.249 19 Q C 0.138 176.176 176.000 0.064 0.000 0.914 19 Q CA -0.300 55.533 55.803 0.050 0.000 0.904 19 Q CB 0.786 29.553 28.738 0.048 0.000 1.213 19 Q HN 0.382 nan 8.270 nan 0.000 0.428 20 L N 1.710 122.969 121.223 0.060 0.000 2.349 20 L HA 0.361 4.701 4.340 0.000 0.000 0.275 20 L C -0.212 176.706 176.870 0.080 0.000 1.115 20 L CA -0.607 54.278 54.840 0.075 0.000 0.820 20 L CB 0.809 42.905 42.059 0.061 0.000 1.135 20 L HN 0.208 nan 8.230 nan 0.000 0.445 21 V N 2.162 122.150 119.914 0.123 0.000 2.588 21 V HA 0.430 4.550 4.120 0.000 0.000 0.304 21 V C -0.101 176.087 176.094 0.158 0.000 1.042 21 V CA -0.475 61.910 62.300 0.143 0.000 0.877 21 V CB 2.122 34.074 31.823 0.215 0.000 0.996 21 V HN 0.754 nan 8.190 nan 0.000 0.425 22 T N 4.793 119.376 114.554 0.049 0.000 2.807 22 T HA 0.337 4.687 4.350 0.000 0.000 0.279 22 T C 0.674 175.288 174.700 -0.143 0.000 0.993 22 T CA -0.279 61.790 62.100 -0.052 0.000 0.970 22 T CB 1.794 70.623 68.868 -0.065 0.000 0.950 22 T HN 0.511 nan 8.240 nan 0.000 0.441 23 L N 4.396 125.331 121.223 -0.479 0.000 2.017 23 L HA -0.059 4.281 4.340 0.000 0.000 0.208 23 L C 2.627 179.439 176.870 -0.096 0.000 1.073 23 L CA 1.792 56.390 54.840 -0.403 0.000 0.745 23 L CB -0.450 41.058 42.059 -0.919 0.000 0.894 23 L HN 0.708 nan 8.230 nan 0.000 0.432 24 R N -0.951 119.459 120.500 -0.149 0.000 2.241 24 R HA -0.042 4.298 4.340 0.000 0.000 0.224 24 R C 1.952 178.213 176.300 -0.065 0.000 1.101 24 R CA 1.098 57.153 56.100 -0.075 0.000 0.995 24 R CB -1.360 28.893 30.300 -0.078 0.000 0.870 24 R HN 0.411 nan 8.270 nan 0.000 0.463 25 G N 0.227 108.950 108.800 -0.129 0.000 2.498 25 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 25 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 25 G C 0.610 175.343 174.900 -0.279 0.000 1.119 25 G CA 0.313 45.276 45.100 -0.228 0.000 0.766 25 G HN 0.424 nan 8.290 nan 0.000 0.552 26 Y N 0.280 120.554 120.300 -0.043 0.000 2.523 26 Y HA 0.256 4.806 4.550 -0.000 0.000 0.279 26 Y C 1.697 177.587 175.900 -0.017 0.000 1.139 26 Y CA -0.423 57.664 58.100 -0.023 0.000 1.296 26 Y CB 0.175 38.624 38.460 -0.017 0.000 1.045 26 Y HN -0.036 nan 8.280 nan 0.000 0.538 27 R N 0.381 120.939 120.500 0.096 0.000 2.638 27 R HA 0.117 4.457 4.340 0.000 0.000 0.268 27 R C 1.350 177.673 176.300 0.038 0.000 1.006 27 R CA 1.105 57.239 56.100 0.056 0.000 1.088 27 R CB -0.179 30.134 30.300 0.021 0.000 0.950 27 R HN 0.507 nan 8.270 nan 0.000 0.419 28 G N 0.753 109.575 108.800 0.038 0.000 2.168 28 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 28 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 28 G C 0.457 175.378 174.900 0.034 0.000 0.977 28 G CA 0.500 45.617 45.100 0.027 0.000 0.659 28 G HN 0.767 nan 8.290 nan 0.000 0.533 29 A N -1.363 121.491 122.820 0.057 0.000 1.773 29 A HA 0.665 4.985 4.320 0.000 0.000 0.210 29 A C 0.770 178.407 177.584 0.088 0.000 1.775 29 A CA 1.439 53.516 52.037 0.065 0.000 1.157 29 A CB 0.762 19.800 19.000 0.063 0.000 1.119 29 A HN 0.390 nan 8.150 nan 0.000 0.501 30 K N 0.730 121.208 120.400 0.130 0.000 2.477 30 K HA 0.429 4.749 4.320 0.000 0.000 0.255 30 K C -1.565 175.074 176.600 0.066 0.000 0.952 30 K CA -0.917 55.434 56.287 0.107 0.000 0.826 30 K CB 1.547 34.139 32.500 0.153 0.000 1.331 30 K HN 0.233 nan 8.250 nan 0.000 0.437 31 N N 0.917 119.634 118.700 0.028 0.000 2.518 31 N HA 0.251 4.991 4.740 0.000 0.000 0.283 31 N C -0.899 174.582 175.510 -0.048 0.000 1.119 31 N CA -0.236 52.822 53.050 0.013 0.000 0.983 31 N CB 1.535 40.038 38.487 0.025 0.000 1.139 31 N HN 0.138 nan 8.380 nan 0.000 0.465 32 V N 2.554 122.428 119.914 -0.067 0.000 2.448 32 V HA 0.283 4.403 4.120 0.000 0.000 0.295 32 V C -0.093 175.949 176.094 -0.086 0.000 1.025 32 V CA -0.887 61.314 62.300 -0.165 0.000 0.859 32 V CB 1.747 33.409 31.823 -0.268 0.000 0.988 32 V HN 0.440 nan 8.190 nan 0.000 0.431 33 L N 6.643 127.788 121.223 -0.130 0.000 2.265 33 L HA 0.546 4.886 4.340 0.000 0.000 0.288 33 L C -0.634 176.103 176.870 -0.222 0.000 1.058 33 L CA 0.307 55.044 54.840 -0.171 0.000 0.809 33 L CB 0.710 42.612 42.059 -0.261 0.000 1.179 33 L HN 0.538 nan 8.230 nan 0.000 0.429 34 L N 6.410 127.549 121.223 -0.140 0.000 2.280 34 L HA 0.496 4.836 4.340 0.000 0.000 0.287 34 L C -0.795 175.929 176.870 -0.243 0.000 1.023 34 L CA -0.827 53.908 54.840 -0.175 0.000 0.819 34 L CB 1.643 43.697 42.059 -0.008 0.000 1.212 34 L HN 0.306 nan 8.230 nan 0.000 0.420 35 V N 3.955 123.640 119.914 -0.382 0.000 2.293 35 V HA 0.322 4.442 4.120 0.000 0.000 0.275 35 V C -0.088 175.922 176.094 -0.141 0.000 1.021 35 V CA -0.403 61.699 62.300 -0.329 0.000 0.815 35 V CB 0.700 32.226 31.823 -0.496 0.000 1.025 35 V HN 0.382 nan 8.190 nan 0.000 0.448 36 F N 5.436 125.367 119.950 -0.032 0.000 2.389 36 F HA 0.684 5.211 4.527 0.000 0.000 0.337 36 F C 0.142 176.037 175.800 0.159 0.000 1.112 36 F CA -0.243 57.762 58.000 0.008 0.000 1.192 36 F CB 1.012 40.011 39.000 -0.003 0.000 1.185 36 F HN 0.532 nan 8.300 nan 0.000 0.552 37 F N 1.148 121.198 119.950 0.168 0.000 2.631 37 F HA 0.602 5.129 4.527 0.000 0.000 0.308 37 F C -2.791 173.093 175.800 0.140 0.000 1.097 37 F CA -2.618 55.466 58.000 0.140 0.000 0.952 37 F CB 0.844 39.920 39.000 0.128 0.000 1.307 37 F HN 0.116 nan 8.300 nan 0.000 0.450 38 P HA 0.069 nan 4.420 nan 0.000 0.208 38 P C -0.614 176.742 177.300 0.093 0.000 1.203 38 P CA 1.216 64.388 63.100 0.119 0.000 0.920 38 P CB 0.430 32.205 31.700 0.125 0.000 0.769 39 L N -1.849 119.486 121.223 0.187 0.000 2.464 39 L HA 0.574 4.914 4.340 0.000 0.000 0.266 39 L C -0.263 176.579 176.870 -0.046 0.000 0.965 39 L CA -1.515 53.384 54.840 0.098 0.000 0.833 39 L CB 1.910 44.003 42.059 0.056 0.000 1.296 39 L HN -0.093 nan 8.230 nan 0.000 0.405 40 A N 2.237 124.921 122.820 -0.227 0.000 2.507 40 A HA 0.410 4.730 4.320 0.000 0.000 0.235 40 A C 0.432 177.368 177.584 -1.080 0.000 1.070 40 A CA 0.540 51.818 52.037 -1.266 0.000 0.768 40 A CB -0.452 17.901 19.000 -1.079 0.000 1.011 40 A HN 0.855 nan 8.150 nan 0.000 0.502 41 F N -1.405 117.727 119.950 -1.363 0.000 2.794 41 F HA -0.203 4.324 4.527 0.000 0.000 0.335 41 F C 0.659 176.363 175.800 -0.160 0.000 0.653 41 F CA 1.147 58.840 58.000 -0.511 0.000 1.266 41 F CB -1.814 37.015 39.000 -0.284 0.000 1.666 41 F HN 0.943 nan 8.300 nan 0.000 0.314 42 T N -1.020 113.531 114.554 -0.005 0.000 2.827 42 T HA 0.544 4.894 4.350 0.000 0.000 0.328 42 T C -0.122 174.639 174.700 0.102 0.000 1.598 42 T CA 0.571 62.725 62.100 0.090 0.000 1.043 42 T CB 1.372 70.288 68.868 0.080 0.000 1.447 42 T HN 1.665 nan 8.240 nan 0.000 0.491 43 G N 2.156 111.024 108.800 0.112 0.000 2.632 43 G HA2 -0.126 3.834 3.960 0.000 0.000 0.224 43 G HA3 -0.126 3.834 3.960 0.000 0.000 0.224 43 G C -0.008 174.972 174.900 0.132 0.000 1.341 43 G CA -0.305 44.861 45.100 0.110 0.000 0.880 43 G HN 0.969 nan 8.290 nan 0.000 0.566 47 G N 1.382 110.290 108.800 0.180 0.000 2.394 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 47 G C 1.112 176.067 174.900 0.091 0.000 1.165 47 G CA 1.026 46.198 45.100 0.120 0.000 0.784 47 G HN 0.206 nan 8.290 nan 0.000 0.535 48 E N 0.058 120.317 120.200 0.098 0.000 2.072 48 E HA 0.015 4.365 4.350 0.000 0.000 0.191 48 E C 2.506 179.136 176.600 0.050 0.000 0.985 48 E CA 0.402 56.856 56.400 0.090 0.000 0.801 48 E CB -0.151 29.647 29.700 0.164 0.000 0.750 48 E HN 0.306 nan 8.360 nan 0.000 0.452 49 L N 1.087 122.286 121.223 -0.041 0.000 2.217 49 L HA -0.142 4.199 4.340 0.000 0.000 0.211 49 L C 1.647 178.429 176.870 -0.148 0.000 1.107 49 L CA 0.911 55.573 54.840 -0.296 0.000 0.783 49 L CB -0.417 41.203 42.059 -0.732 0.000 0.919 49 L HN 0.093 nan 8.230 nan 0.000 0.442 50 D N -0.064 120.395 120.400 0.098 0.000 2.144 50 D HA -0.172 4.468 4.640 0.000 0.000 0.200 50 D C 2.315 178.682 176.300 0.113 0.000 0.978 50 D CA 0.934 55.052 54.000 0.197 0.000 0.833 50 D CB 0.010 40.905 40.800 0.159 0.000 0.961 50 D HN 0.321 nan 8.370 nan 0.000 0.470 51 Q N -0.348 119.492 119.800 0.068 0.000 2.084 51 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 51 Q C 2.088 178.179 176.000 0.152 0.000 0.978 51 Q CA 0.665 56.525 55.803 0.094 0.000 0.844 51 Q CB -0.147 28.549 28.738 -0.069 0.000 0.898 51 Q HN 0.212 nan 8.270 nan 0.000 0.426 52 L N 1.247 122.470 121.223 -0.001 0.000 2.017 52 L HA -0.208 4.132 4.340 0.000 0.000 0.208 52 L C 2.393 179.239 176.870 -0.041 0.000 1.073 52 L CA 1.871 56.611 54.840 -0.166 0.000 0.745 52 L CB -0.652 41.044 42.059 -0.605 0.000 0.894 52 L HN 0.097 nan 8.230 nan 0.000 0.432 53 R N -0.563 119.959 120.500 0.037 0.000 2.083 53 R HA -0.196 4.144 4.340 0.000 0.000 0.237 53 R C 1.773 178.161 176.300 0.148 0.000 1.137 53 R CA 2.040 58.294 56.100 0.257 0.000 0.951 53 R CB -0.492 30.061 30.300 0.421 0.000 0.851 53 R HN 0.404 nan 8.270 nan 0.000 0.434 54 D N -0.452 119.990 120.400 0.071 0.000 2.309 54 D HA -0.116 4.524 4.640 0.000 0.000 0.212 54 D C 0.513 176.596 176.300 -0.363 0.000 0.968 54 D CA 1.115 55.034 54.000 -0.135 0.000 0.882 54 D CB 0.005 40.686 40.800 -0.197 0.000 0.918 54 D HN 0.481 nan 8.370 nan 0.000 0.503 55 H N -0.632 118.518 119.070 0.134 0.000 2.665 55 H HA 0.119 4.675 4.556 0.000 0.000 0.248 55 H C 1.446 176.869 175.328 0.158 0.000 1.175 55 H CA -0.326 55.792 56.048 0.117 0.000 0.952 55 H CB 0.515 30.368 29.762 0.152 0.000 1.883 55 H HN -0.004 nan 8.280 nan 0.000 0.623 56 L N 2.457 123.822 121.223 0.235 0.000 2.081 56 L HA -0.063 4.277 4.340 0.000 0.000 0.212 56 L C -0.884 176.067 176.870 0.135 0.000 1.080 56 L CA 1.782 56.768 54.840 0.243 0.000 0.754 56 L CB -0.798 41.380 42.059 0.199 0.000 0.893 56 L HN 0.105 nan 8.230 nan 0.000 0.433 57 P HA -0.165 nan 4.420 nan 0.000 0.221 57 P C 1.084 178.333 177.300 -0.086 0.000 1.145 57 P CA 1.371 64.470 63.100 -0.001 0.000 0.795 57 P CB 0.006 31.701 31.700 -0.008 0.000 0.775 58 E N -2.475 117.592 120.200 -0.222 0.000 2.358 58 E HA -0.031 4.319 4.350 0.000 0.000 0.195 58 E C 0.769 176.979 176.600 -0.650 0.000 1.010 58 E CA 0.704 56.807 56.400 -0.496 0.000 0.856 58 E CB -0.204 29.043 29.700 -0.755 0.000 0.795 58 E HN 0.340 nan 8.360 nan 0.000 0.504 59 F N 0.198 120.145 119.950 -0.005 0.000 2.727 59 F HA 0.284 4.811 4.527 0.000 0.000 0.302 59 F C 0.501 176.274 175.800 -0.044 0.000 1.107 59 F CA -0.065 57.911 58.000 -0.040 0.000 1.277 59 F CB 0.816 39.772 39.000 -0.074 0.000 1.079 59 F HN -0.241 nan 8.300 nan 0.000 0.594 60 E N 1.578 121.848 120.200 0.116 0.000 2.331 60 E HA 0.317 4.667 4.350 0.000 0.000 0.243 60 E C -1.081 175.551 176.600 0.054 0.000 0.925 60 E CA -0.353 56.100 56.400 0.088 0.000 0.760 60 E CB 0.818 30.585 29.700 0.111 0.000 1.254 60 E HN 0.330 nan 8.360 nan 0.000 0.419 61 N N 0.331 119.055 118.700 0.041 0.000 3.449 61 N HA 0.150 4.890 4.740 0.000 0.000 0.312 61 N C -0.019 175.512 175.510 0.035 0.000 1.582 61 N CA -0.599 52.467 53.050 0.026 0.000 0.850 61 N CB 0.258 38.743 38.487 -0.003 0.000 1.822 61 N HN -0.105 nan 8.380 nan 0.000 0.577 62 D N -0.749 119.666 120.400 0.025 0.000 2.218 62 D HA -0.068 4.572 4.640 0.000 0.000 0.204 62 D C 0.008 176.329 176.300 0.035 0.000 0.976 62 D CA 1.244 55.263 54.000 0.031 0.000 0.853 62 D CB -0.134 40.678 40.800 0.021 0.000 0.939 62 D HN 0.486 nan 8.370 nan 0.000 0.481 63 D N -0.682 119.732 120.400 0.024 0.000 2.392 63 D HA 0.094 4.734 4.640 0.000 0.000 0.206 63 D C 0.165 176.480 176.300 0.026 0.000 1.046 63 D CA 0.326 54.341 54.000 0.024 0.000 0.865 63 D CB 0.702 41.507 40.800 0.009 0.000 0.969 63 D HN -0.053 nan 8.370 nan 0.000 0.509 64 S N -0.224 115.490 115.700 0.023 0.000 2.570 64 S HA 0.800 5.270 4.470 0.000 0.000 0.286 64 S C -0.751 173.855 174.600 0.010 0.000 1.099 64 S CA -0.824 57.384 58.200 0.014 0.000 0.913 64 S CB 2.798 66.010 63.200 0.020 0.000 1.085 64 S HN 0.186 nan 8.310 nan 0.000 0.480 65 A N 0.859 123.640 122.820 -0.065 0.000 2.498 65 A HA 0.953 5.273 4.320 0.000 0.000 0.298 65 A C -1.076 176.414 177.584 -0.157 0.000 1.075 65 A CA -0.815 51.146 52.037 -0.126 0.000 0.714 65 A CB 1.512 20.288 19.000 -0.374 0.000 1.299 65 A HN 1.242 nan 8.150 nan 0.000 0.407 66 A N 1.195 123.941 122.820 -0.124 0.000 2.374 66 A HA 0.752 5.072 4.320 0.000 0.000 0.305 66 A C -1.247 176.240 177.584 -0.161 0.000 1.053 66 A CA -0.339 51.583 52.037 -0.192 0.000 0.726 66 A CB 0.768 19.620 19.000 -0.246 0.000 1.229 66 A HN 0.875 nan 8.150 nan 0.000 0.431 67 L N 2.013 123.120 121.223 -0.193 0.000 2.406 67 L HA 0.719 5.059 4.340 0.000 0.000 0.272 67 L C 0.265 177.021 176.870 -0.189 0.000 0.980 67 L CA -0.657 54.118 54.840 -0.108 0.000 0.831 67 L CB 2.054 44.084 42.059 -0.047 0.000 1.253 67 L HN 0.801 nan 8.230 nan 0.000 0.406 68 A N 4.887 127.657 122.820 -0.084 0.000 2.301 68 A HA 0.885 5.205 4.320 0.000 0.000 0.312 68 A C -0.567 176.965 177.584 -0.086 0.000 1.182 68 A CA -0.357 51.654 52.037 -0.043 0.000 0.826 68 A CB 0.648 19.731 19.000 0.138 0.000 1.134 68 A HN 0.673 nan 8.150 nan 0.000 0.501 69 I N 1.233 121.634 120.570 -0.282 0.000 2.533 69 I HA 0.560 4.730 4.170 0.000 0.000 0.290 69 I C 0.033 175.770 176.117 -0.632 0.000 1.056 69 I CA -0.241 60.750 61.300 -0.515 0.000 1.057 69 I CB 2.223 39.623 38.000 -1.001 0.000 1.240 69 I HN 0.621 nan 8.210 nan 0.000 0.423 70 S N 2.693 118.062 115.700 -0.551 0.000 2.625 70 S HA 0.376 4.846 4.470 0.000 0.000 0.271 70 S C 0.411 174.921 174.600 -0.150 0.000 1.161 70 S CA -0.581 57.257 58.200 -0.603 0.000 0.820 70 S CB 1.935 64.293 63.200 -1.404 0.000 1.137 70 S HN 0.501 nan 8.310 nan 0.000 0.470 71 V N 0.975 120.826 119.914 -0.106 0.000 3.510 71 V HA 0.379 4.499 4.120 0.000 0.000 0.270 71 V C 1.057 177.159 176.094 0.014 0.000 1.201 71 V CA 0.921 63.167 62.300 -0.090 0.000 1.166 71 V CB -1.378 30.290 31.823 -0.258 0.000 0.825 71 V HN 0.755 nan 8.190 nan 0.000 0.484 72 G N 2.080 110.865 108.800 -0.025 0.000 2.527 72 G HA2 0.482 4.442 3.960 0.000 0.000 0.248 72 G HA3 0.482 4.442 3.960 0.000 0.000 0.248 72 G C -2.400 172.258 174.900 -0.403 0.000 1.231 72 G CA -0.878 44.106 45.100 -0.193 0.000 0.838 72 G HN 0.426 nan 8.290 nan 0.000 0.570 73 P HA 0.218 nan 4.420 nan 0.000 0.276 73 P C -2.206 174.821 177.300 -0.455 0.000 1.261 73 P CA -1.544 61.162 63.100 -0.657 0.000 0.800 73 P CB 1.753 32.810 31.700 -1.072 0.000 1.066 74 P HA -0.101 nan 4.420 nan 0.000 0.216 74 P C -1.361 175.905 177.300 -0.057 0.000 1.153 74 P CA 2.605 65.653 63.100 -0.086 0.000 0.858 74 P CB -1.735 29.942 31.700 -0.039 0.000 0.789 75 P HA -0.134 nan 4.420 nan 0.000 0.216 75 P C 1.504 178.820 177.300 0.027 0.000 1.150 75 P CA 1.844 64.925 63.100 -0.031 0.000 0.837 75 P CB -0.636 31.028 31.700 -0.059 0.000 0.786 76 T N -1.886 112.651 114.554 -0.028 0.000 2.737 76 T HA -0.151 4.200 4.350 0.000 0.000 0.265 76 T C 1.534 176.317 174.700 0.138 0.000 1.038 76 T CA 1.361 63.501 62.100 0.066 0.000 1.144 76 T CB -1.064 67.772 68.868 -0.054 0.000 0.866 76 T HN 0.351 nan 8.240 nan 0.000 0.434 77 H N 0.416 119.548 119.070 0.102 0.000 2.387 77 H HA 0.031 4.587 4.556 0.000 0.000 0.299 77 H C 2.505 177.925 175.328 0.154 0.000 1.090 77 H CA 1.069 57.224 56.048 0.178 0.000 1.332 77 H CB 0.136 30.003 29.762 0.175 0.000 1.386 77 H HN 0.221 nan 8.280 nan 0.000 0.516 78 K N 0.853 121.384 120.400 0.219 0.000 2.002 78 K HA -0.146 4.174 4.320 0.000 0.000 0.209 78 K C 1.933 178.617 176.600 0.139 0.000 1.048 78 K CA 1.311 57.679 56.287 0.134 0.000 0.930 78 K CB 0.082 32.633 32.500 0.085 0.000 0.714 78 K HN 0.132 nan 8.250 nan 0.000 0.438 79 I N 0.270 120.956 120.570 0.193 0.000 2.226 79 I HA -0.266 3.904 4.170 0.000 0.000 0.245 79 I C 2.233 178.538 176.117 0.313 0.000 1.100 79 I CA 1.133 62.575 61.300 0.238 0.000 1.374 79 I CB -1.322 36.869 38.000 0.318 0.000 1.057 79 I HN 0.466 nan 8.210 nan 0.000 0.413 80 W N 2.072 123.423 121.300 0.085 0.000 2.358 80 W HA -0.142 4.518 4.660 0.001 0.000 0.303 80 W C 2.670 179.091 176.519 -0.163 0.000 1.208 80 W CA 2.068 59.365 57.345 -0.079 0.000 1.274 80 W CB -0.482 28.711 29.460 -0.446 0.000 1.138 80 W HN 0.137 nan 8.180 nan 0.000 0.515 81 A N -0.722 122.068 122.820 -0.049 0.000 1.933 81 A HA -0.173 4.147 4.320 0.000 0.000 0.218 81 A C 1.961 179.354 177.584 -0.318 0.000 1.175 81 A CA 2.381 54.251 52.037 -0.278 0.000 0.628 81 A CB -1.218 17.730 19.000 -0.086 0.000 0.814 81 A HN 0.263 nan 8.150 nan 0.000 0.444 82 T N 0.207 114.679 114.554 -0.137 0.000 2.777 82 T HA -0.144 4.206 4.350 0.000 0.000 0.266 82 T C 1.949 176.560 174.700 -0.147 0.000 1.040 82 T CA 1.685 63.718 62.100 -0.111 0.000 1.141 82 T CB -0.239 68.612 68.868 -0.027 0.000 0.868 82 T HN 0.648 nan 8.240 nan 0.000 0.444 83 Q N 0.576 120.305 119.800 -0.118 0.000 2.369 83 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 83 Q C 2.010 177.841 176.000 -0.282 0.000 0.963 83 Q CA 0.807 56.546 55.803 -0.106 0.000 0.894 83 Q CB 0.121 28.892 28.738 0.055 0.000 0.965 83 Q HN 0.348 nan 8.270 nan 0.000 0.475 84 S N -0.978 114.356 115.700 -0.610 0.000 2.524 84 S HA 0.198 4.668 4.470 0.000 0.000 0.215 84 S C 1.041 175.139 174.600 -0.836 0.000 0.986 84 S CA 0.403 58.003 58.200 -1.000 0.000 0.911 84 S CB 1.048 62.870 63.200 -2.296 0.000 0.805 84 S HN 0.576 nan 8.310 nan 0.000 0.501 85 G N 1.864 110.346 108.800 -0.531 0.000 2.176 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 85 G C -0.281 174.523 174.900 -0.159 0.000 1.024 85 G CA -0.333 44.605 45.100 -0.270 0.000 0.755 85 G HN 0.359 nan 8.290 nan 0.000 0.507 86 F N 1.233 120.958 119.950 -0.376 0.000 2.424 86 F HA 0.521 5.048 4.527 -0.000 0.000 0.356 86 F C 1.645 177.086 175.800 -0.598 0.000 1.110 86 F CA -0.592 57.006 58.000 -0.670 0.000 1.161 86 F CB 1.369 39.718 39.000 -1.086 0.000 1.115 86 F HN 0.139 nan 8.300 nan 0.000 0.507 87 T N -0.618 113.781 114.554 -0.258 0.000 3.023 87 T HA 0.191 4.541 4.350 0.000 0.000 0.253 87 T C 0.421 175.064 174.700 -0.094 0.000 1.038 87 T CA -0.141 61.884 62.100 -0.124 0.000 0.962 87 T CB -0.645 68.228 68.868 0.009 0.000 1.018 87 T HN 0.176 nan 8.240 nan 0.000 0.521 88 F N 1.517 121.473 119.950 0.010 0.000 2.399 88 F HA 0.728 5.255 4.527 -0.000 0.000 0.313 88 F C -2.912 172.874 175.800 -0.024 0.000 1.202 88 F CA -3.449 54.540 58.000 -0.019 0.000 1.192 88 F CB -0.858 38.100 39.000 -0.071 0.000 1.256 88 F HN -0.247 nan 8.300 nan 0.000 0.558 89 P HA 0.276 nan 4.420 nan 0.000 0.276 89 P C -1.136 176.231 177.300 0.112 0.000 1.235 89 P CA -0.066 63.100 63.100 0.111 0.000 0.772 89 P CB 0.951 32.730 31.700 0.132 0.000 0.871 90 L N 4.239 125.478 121.223 0.028 0.000 2.298 90 L HA 0.376 4.716 4.340 0.000 0.000 0.284 90 L C -0.184 176.695 176.870 0.014 0.000 1.013 90 L CA 0.005 54.830 54.840 -0.026 0.000 0.824 90 L CB 0.839 42.811 42.059 -0.146 0.000 1.221 90 L HN 0.201 nan 8.230 nan 0.000 0.418 91 L N 1.711 122.925 121.223 -0.014 0.000 2.334 91 L HA 0.539 4.879 4.340 0.000 0.000 0.275 91 L C 0.213 177.137 176.870 0.091 0.000 1.036 91 L CA -0.535 54.324 54.840 0.032 0.000 0.807 91 L CB 1.585 43.607 42.059 -0.061 0.000 1.231 91 L HN 0.495 nan 8.230 nan 0.000 0.438 92 S N 0.822 116.604 115.700 0.136 0.000 2.404 92 S HA 0.085 4.555 4.470 0.000 0.000 0.309 92 S C -0.111 174.541 174.600 0.087 0.000 1.076 92 S CA -0.390 57.898 58.200 0.147 0.000 1.095 92 S CB 0.475 63.735 63.200 0.100 0.000 0.972 92 S HN 0.507 nan 8.310 nan 0.000 0.484 93 D N 2.414 122.833 120.400 0.033 0.000 3.110 93 D HA 0.173 4.813 4.640 0.000 0.000 0.254 93 D C 0.425 176.730 176.300 0.008 0.000 1.283 93 D CA -0.444 53.544 54.000 -0.019 0.000 0.944 93 D CB -0.393 40.365 40.800 -0.070 0.000 1.066 93 D HN 0.496 nan 8.370 nan 0.000 0.496 94 F N 0.099 120.019 119.950 -0.051 0.000 2.220 94 F HA 0.239 4.766 4.527 0.000 0.000 0.290 94 F C 0.147 176.055 175.800 0.181 0.000 1.080 94 F CA 0.373 58.362 58.000 -0.018 0.000 1.318 94 F CB 0.397 39.401 39.000 0.006 0.000 1.063 94 F HN 0.106 nan 8.300 nan 0.000 0.498 95 W N 3.898 125.111 121.300 -0.144 0.000 3.089 95 W HA 0.260 4.920 4.660 -0.000 0.000 0.333 95 W C -2.599 173.898 176.519 -0.038 0.000 1.053 95 W CA -1.815 55.408 57.345 -0.202 0.000 1.257 95 W CB 0.646 29.977 29.460 -0.215 0.000 1.281 95 W HN -0.146 nan 8.180 nan 0.000 0.427 96 P HA -0.037 nan 4.420 nan 0.000 0.265 96 P C -0.356 176.780 177.300 -0.274 0.000 1.193 96 P CA 0.449 63.156 63.100 -0.655 0.000 0.765 96 P CB 0.631 32.004 31.700 -0.544 0.000 0.823 97 H N 1.996 120.882 119.070 -0.308 0.000 3.138 97 H HA 0.139 4.695 4.556 0.000 0.000 0.275 97 H C 1.534 176.689 175.328 -0.290 0.000 0.997 97 H CA 1.468 57.419 56.048 -0.162 0.000 1.460 97 H CB -0.406 29.340 29.762 -0.025 0.000 1.524 97 H HN 0.862 nan 8.280 nan 0.000 0.532 98 G N 3.597 112.290 108.800 -0.178 0.000 2.168 98 G HA2 -0.359 3.602 3.960 0.000 0.000 0.257 98 G HA3 -0.359 3.602 3.960 0.000 0.000 0.257 98 G C 1.312 175.926 174.900 -0.477 0.000 0.997 98 G CA 0.655 45.525 45.100 -0.383 0.000 0.708 98 G HN 0.846 nan 8.290 nan 0.000 0.520 99 A N -0.851 121.799 122.820 -0.283 0.000 1.902 99 A HA 0.201 4.521 4.320 0.000 0.000 0.217 99 A C 2.576 180.097 177.584 -0.104 0.000 1.181 99 A CA 2.543 54.451 52.037 -0.215 0.000 0.623 99 A CB -0.323 18.578 19.000 -0.166 0.000 0.818 99 A HN 1.086 nan 8.150 nan 0.000 0.443 100 V N -0.280 119.611 119.914 -0.037 0.000 2.379 100 V HA -0.175 3.945 4.120 0.000 0.000 0.245 100 V C 2.742 178.939 176.094 0.172 0.000 1.044 100 V CA 2.148 64.507 62.300 0.099 0.000 1.036 100 V CB -0.798 31.020 31.823 -0.009 0.000 0.664 100 V HN 0.545 nan 8.190 nan 0.000 0.453 101 S N -0.406 115.357 115.700 0.104 0.000 2.370 101 S HA -0.288 4.182 4.470 0.000 0.000 0.226 101 S C 1.995 176.590 174.600 -0.008 0.000 1.033 101 S CA 1.636 59.836 58.200 -0.001 0.000 1.011 101 S CB -0.334 62.974 63.200 0.181 0.000 0.852 101 S HN 0.649 nan 8.310 nan 0.000 0.457 102 Q N 0.663 120.415 119.800 -0.079 0.000 2.084 102 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 102 Q C 2.522 178.515 176.000 -0.012 0.000 0.978 102 Q CA 1.347 57.121 55.803 -0.049 0.000 0.844 102 Q CB -0.374 28.247 28.738 -0.195 0.000 0.898 102 Q HN 0.614 nan 8.270 nan 0.000 0.426 103 A N -0.127 122.690 122.820 -0.005 0.000 2.019 103 A HA -0.166 4.155 4.320 0.000 0.000 0.219 103 A C 1.336 178.845 177.584 -0.124 0.000 1.164 103 A CA 1.104 53.116 52.037 -0.042 0.000 0.644 103 A CB -0.530 18.466 19.000 -0.008 0.000 0.805 103 A HN 0.425 nan 8.150 nan 0.000 0.449 104 Y N -0.944 119.251 120.300 -0.176 0.000 2.466 104 Y HA 0.320 4.870 4.550 0.000 0.000 0.272 104 Y C 1.758 177.570 175.900 -0.145 0.000 1.169 104 Y CA 0.397 58.328 58.100 -0.283 0.000 1.285 104 Y CB 0.216 38.362 38.460 -0.524 0.000 1.078 104 Y HN 0.447 nan 8.280 nan 0.000 0.523 105 G N 0.752 109.571 108.800 0.032 0.000 2.176 105 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 105 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 105 G C 0.319 175.272 174.900 0.088 0.000 1.024 105 G CA 0.572 45.713 45.100 0.068 0.000 0.755 105 G HN 0.594 nan 8.290 nan 0.000 0.507 106 V N -3.444 116.492 119.914 0.036 0.000 2.854 106 V HA 0.742 4.862 4.120 0.000 0.000 0.366 106 V C 0.073 176.203 176.094 0.059 0.000 1.322 106 V CA -1.001 61.295 62.300 -0.006 0.000 1.243 106 V CB -0.159 31.575 31.823 -0.148 0.000 1.337 106 V HN 0.551 nan 8.190 nan 0.000 0.585 107 F N 2.370 122.294 119.950 -0.044 0.000 2.420 107 F HA 0.517 5.044 4.527 0.000 0.000 0.342 107 F C 0.348 176.154 175.800 0.010 0.000 1.113 107 F CA -1.288 56.706 58.000 -0.010 0.000 1.059 107 F CB 1.478 40.480 39.000 0.004 0.000 1.128 107 F HN 0.300 nan 8.300 nan 0.000 0.475 108 N N 4.464 122.769 118.700 -0.659 0.000 2.521 108 N HA 0.043 4.784 4.740 0.000 0.000 0.236 108 N C 0.760 175.830 175.510 -0.734 0.000 1.067 108 N CA -0.090 52.669 53.050 -0.485 0.000 0.939 108 N CB 0.591 38.888 38.487 -0.316 0.000 1.201 108 N HN 0.749 nan 8.380 nan 0.000 0.511 109 E N 1.867 121.838 120.200 -0.381 0.000 2.204 109 E HA -0.243 4.107 4.350 0.000 0.000 0.195 109 E C 1.634 178.158 176.600 -0.127 0.000 0.990 109 E CA 1.231 57.534 56.400 -0.161 0.000 0.821 109 E CB 0.176 29.905 29.700 0.047 0.000 0.750 109 E HN 0.690 nan 8.360 nan 0.000 0.477 110 Q N -0.433 119.285 119.800 -0.135 0.000 2.096 110 Q HA 0.076 4.417 4.340 0.000 0.000 0.197 110 Q C 1.692 177.634 176.000 -0.096 0.000 0.964 110 Q CA 1.841 57.592 55.803 -0.086 0.000 0.838 110 Q CB -0.296 28.402 28.738 -0.066 0.000 0.906 110 Q HN 0.215 nan 8.270 nan 0.000 0.444 111 A N -1.071 121.663 122.820 -0.144 0.000 2.169 111 A HA 0.473 4.794 4.320 0.000 0.000 0.210 111 A C 1.444 178.965 177.584 -0.105 0.000 1.168 111 A CA 0.603 52.577 52.037 -0.104 0.000 0.813 111 A CB -0.342 18.607 19.000 -0.085 0.000 0.861 111 A HN 0.715 nan 8.150 nan 0.000 0.481 112 G N -0.033 108.627 108.800 -0.233 0.000 2.160 112 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 112 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 112 G C 0.098 175.073 174.900 0.125 0.000 1.022 112 G CA 0.520 45.584 45.100 -0.060 0.000 0.741 112 G HN 1.412 nan 8.290 nan 0.000 0.508 113 I N -3.416 117.024 120.570 -0.217 0.000 2.934 113 I HA 0.892 5.062 4.170 0.000 0.000 0.306 113 I C 0.310 176.370 176.117 -0.095 0.000 1.110 113 I CA -1.269 60.034 61.300 0.005 0.000 1.019 113 I CB 2.000 40.009 38.000 0.015 0.000 1.227 113 I HN 0.441 nan 8.210 nan 0.000 0.434 114 A N 3.313 126.206 122.820 0.123 0.000 2.407 114 A HA 0.387 4.707 4.320 0.000 0.000 0.248 114 A C -0.041 177.582 177.584 0.065 0.000 1.082 114 A CA -0.382 51.748 52.037 0.155 0.000 0.785 114 A CB -0.040 19.107 19.000 0.245 0.000 1.020 114 A HN 0.820 nan 8.150 nan 0.000 0.489 115 N N 0.233 118.956 118.700 0.038 0.000 2.379 115 N HA 0.175 4.915 4.740 0.000 0.000 0.260 115 N C -0.126 175.441 175.510 0.094 0.000 1.254 115 N CA -0.118 52.954 53.050 0.037 0.000 0.958 115 N CB 0.377 38.867 38.487 0.006 0.000 1.208 115 N HN 0.540 nan 8.380 nan 0.000 0.532 116 R N 0.306 120.864 120.500 0.097 0.000 3.710 116 R HA 0.249 4.589 4.340 0.000 0.000 0.201 116 R C 0.400 176.753 176.300 0.087 0.000 1.641 116 R CA -0.300 55.883 56.100 0.138 0.000 1.390 116 R CB -0.447 29.939 30.300 0.144 0.000 1.341 116 R HN 0.414 nan 8.270 nan 0.000 0.728 117 G N 0.484 109.327 108.800 0.072 0.000 2.389 117 G HA2 0.441 4.401 3.960 0.000 0.000 0.317 117 G HA3 0.441 4.401 3.960 0.000 0.000 0.317 117 G C -0.552 174.297 174.900 -0.085 0.000 1.137 117 G CA -0.206 44.841 45.100 -0.088 0.000 0.870 117 G HN 0.202 nan 8.290 nan 0.000 0.496 118 T N 0.356 114.667 114.554 -0.405 0.000 2.912 118 T HA 0.642 4.992 4.350 0.000 0.000 0.299 118 T C -1.294 173.047 174.700 -0.597 0.000 1.052 118 T CA -0.222 61.684 62.100 -0.323 0.000 0.996 118 T CB 1.385 70.149 68.868 -0.174 0.000 1.070 118 T HN 0.346 nan 8.240 nan 0.000 0.465 119 F N 0.314 120.334 119.950 0.117 0.000 2.613 119 F HA 0.694 5.221 4.527 -0.000 0.000 0.310 119 F C -0.606 175.300 175.800 0.177 0.000 1.085 119 F CA -1.140 56.979 58.000 0.198 0.000 0.945 119 F CB 1.863 40.996 39.000 0.222 0.000 1.298 119 F HN 0.236 nan 8.300 nan 0.000 0.455 120 V N 2.893 123.072 119.914 0.442 0.000 2.448 120 V HA 0.555 4.675 4.120 0.000 0.000 0.295 120 V C -0.836 175.400 176.094 0.237 0.000 1.025 120 V CA -0.808 61.644 62.300 0.253 0.000 0.859 120 V CB 1.898 33.844 31.823 0.206 0.000 0.988 120 V HN 0.528 nan 8.190 nan 0.000 0.431 121 V N 4.931 124.938 119.914 0.156 0.000 2.370 121 V HA 0.373 4.493 4.120 0.000 0.000 0.283 121 V C -0.033 176.110 176.094 0.081 0.000 1.023 121 V CA -0.753 61.622 62.300 0.124 0.000 0.857 121 V CB 1.690 33.579 31.823 0.110 0.000 0.985 121 V HN 1.056 nan 8.190 nan 0.000 0.443 122 D N 4.646 125.092 120.400 0.077 0.000 2.447 122 D HA 0.159 4.799 4.640 0.000 0.000 0.265 122 D C 1.012 177.342 176.300 0.051 0.000 1.250 122 D CA -0.593 53.443 54.000 0.060 0.000 1.046 122 D CB 0.692 41.527 40.800 0.058 0.000 1.095 122 D HN 0.294 nan 8.370 nan 0.000 0.555 123 R N -0.874 119.654 120.500 0.047 0.000 2.285 123 R HA 0.012 4.352 4.340 0.000 0.000 0.213 123 R C 1.366 177.687 176.300 0.036 0.000 1.068 123 R CA 0.747 56.875 56.100 0.046 0.000 1.004 123 R CB -0.156 30.169 30.300 0.041 0.000 0.873 123 R HN 0.319 nan 8.270 nan 0.000 0.467 124 S N -0.828 114.890 115.700 0.031 0.000 2.556 124 S HA 0.147 4.617 4.470 0.000 0.000 0.216 124 S C 1.109 175.719 174.600 0.016 0.000 0.970 124 S CA 0.534 58.747 58.200 0.021 0.000 0.912 124 S CB 1.221 64.432 63.200 0.018 0.000 0.790 124 S HN 0.626 nan 8.310 nan 0.000 0.504 125 G N 1.466 110.281 108.800 0.024 0.000 2.141 125 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 125 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 125 G C -0.077 174.832 174.900 0.015 0.000 0.982 125 G CA -0.390 44.719 45.100 0.017 0.000 0.662 125 G HN 0.396 nan 8.290 nan 0.000 0.527 126 I N 1.235 121.821 120.570 0.028 0.000 2.437 126 I HA 0.426 4.596 4.170 0.000 0.000 0.298 126 I C 1.141 177.296 176.117 0.063 0.000 0.984 126 I CA -1.411 59.906 61.300 0.028 0.000 1.214 126 I CB 1.373 39.389 38.000 0.027 0.000 1.365 126 I HN 0.007 nan 8.210 nan 0.000 0.469 127 I N 6.506 127.117 120.570 0.068 0.000 2.533 127 I HA 0.072 4.242 4.170 0.000 0.000 0.284 127 I C 1.199 177.402 176.117 0.143 0.000 1.109 127 I CA -0.004 61.379 61.300 0.138 0.000 1.412 127 I CB 0.480 38.569 38.000 0.148 0.000 1.396 127 I HN 0.457 nan 8.210 nan 0.000 0.543 128 R N 5.411 126.023 120.500 0.188 0.000 2.404 128 R HA 0.285 4.625 4.340 0.000 0.000 0.237 128 R C -0.668 175.790 176.300 0.263 0.000 0.907 128 R CA 0.025 56.233 56.100 0.180 0.000 1.063 128 R CB 0.515 30.906 30.300 0.153 0.000 1.134 128 R HN 0.538 nan 8.270 nan 0.000 0.529 129 F N 0.208 120.234 119.950 0.125 0.000 2.615 129 F HA 0.623 5.150 4.527 0.000 0.000 0.312 129 F C -1.915 173.955 175.800 0.115 0.000 1.119 129 F CA -1.059 57.002 58.000 0.102 0.000 0.979 129 F CB 1.771 40.825 39.000 0.089 0.000 1.266 129 F HN -0.061 nan 8.300 nan 0.000 0.444 130 A N 5.003 127.358 122.820 -0.775 0.000 2.517 130 A HA 0.717 5.037 4.320 0.000 0.000 0.297 130 A C -1.569 175.502 177.584 -0.856 0.000 1.050 130 A CA -0.369 51.278 52.037 -0.650 0.000 0.694 130 A CB 1.600 20.534 19.000 -0.110 0.000 1.277 130 A HN 0.913 nan 8.150 nan 0.000 0.400 131 E N 1.156 120.903 120.200 -0.755 0.000 2.412 131 E HA 0.745 5.095 4.350 0.000 0.000 0.279 131 E C -1.364 175.053 176.600 -0.305 0.000 0.984 131 E CA -0.925 55.218 56.400 -0.428 0.000 0.788 131 E CB 1.889 31.434 29.700 -0.258 0.000 1.277 131 E HN 0.640 nan 8.360 nan 0.000 0.455 132 M N 2.339 121.849 119.600 -0.149 0.000 2.164 132 M HA 0.324 4.804 4.480 0.000 0.000 0.260 132 M C -1.726 174.562 176.300 -0.020 0.000 0.974 132 M CA -0.740 54.510 55.300 -0.083 0.000 1.020 132 M CB 1.519 34.078 32.600 -0.067 0.000 1.903 132 M HN 0.355 nan 8.290 nan 0.000 0.469 133 K N 4.132 124.545 120.400 0.022 0.000 2.322 133 K HA 0.195 4.515 4.320 0.000 0.000 0.283 133 K C -0.235 176.386 176.600 0.034 0.000 1.042 133 K CA -0.100 56.211 56.287 0.040 0.000 0.958 133 K CB 1.039 33.583 32.500 0.073 0.000 0.984 133 K HN 0.731 nan 8.250 nan 0.000 0.473 134 Q N 3.786 123.602 119.800 0.025 0.000 2.354 134 Q HA 0.290 4.630 4.340 0.000 0.000 0.244 134 Q C -2.156 173.860 176.000 0.028 0.000 0.969 134 Q CA -1.791 54.025 55.803 0.021 0.000 0.885 134 Q CB 0.125 28.871 28.738 0.014 0.000 1.241 134 Q HN 0.245 nan 8.270 nan 0.000 0.461 135 P HA -0.034 nan 4.420 nan 0.000 0.266 135 P C 0.489 177.805 177.300 0.026 0.000 1.195 135 P CA 1.186 64.304 63.100 0.029 0.000 0.768 135 P CB 0.544 32.257 31.700 0.023 0.000 0.838 136 G N 1.379 110.197 108.800 0.030 0.000 2.213 136 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 136 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 136 G C -0.157 174.758 174.900 0.026 0.000 0.991 136 G CA -0.181 44.934 45.100 0.026 0.000 0.629 136 G HN 0.606 nan 8.290 nan 0.000 0.517 137 E N -0.339 119.880 120.200 0.030 0.000 2.317 137 E HA 0.580 4.930 4.350 0.000 0.000 0.270 137 E C -0.058 176.565 176.600 0.039 0.000 0.885 137 E CA -0.600 55.817 56.400 0.029 0.000 0.760 137 E CB 3.027 32.742 29.700 0.026 0.000 1.227 137 E HN 0.685 nan 8.360 nan 0.000 0.434 138 V N -0.541 119.392 119.914 0.031 0.000 2.850 138 V HA 0.597 4.717 4.120 0.000 0.000 0.315 138 V C 0.075 176.185 176.094 0.026 0.000 1.064 138 V CA -1.030 61.292 62.300 0.037 0.000 0.979 138 V CB 1.523 33.359 31.823 0.021 0.000 1.039 138 V HN 0.583 nan 8.190 nan 0.000 0.452 139 R N 0.795 121.323 120.500 0.047 0.000 2.583 139 R HA 0.454 4.794 4.340 0.000 0.000 0.268 139 R C -0.899 175.288 176.300 -0.189 0.000 1.101 139 R CA -0.452 55.666 56.100 0.031 0.000 1.180 139 R CB 0.484 30.945 30.300 0.267 0.000 1.128 139 R HN 0.927 nan 8.270 nan 0.000 0.568 140 D N 0.612 120.790 120.400 -0.370 0.000 2.505 140 D HA 0.033 4.673 4.640 0.000 0.000 0.250 140 D C 0.367 176.049 176.300 -1.030 0.000 1.164 140 D CA -0.530 53.161 54.000 -0.516 0.000 0.870 140 D CB 1.548 42.183 40.800 -0.276 0.000 1.160 140 D HN 0.455 nan 8.370 nan 0.000 0.549 141 Q N 3.394 122.487 119.800 -1.179 0.000 2.297 141 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 141 Q C 1.292 176.995 176.000 -0.496 0.000 0.981 141 Q CA 1.413 56.486 55.803 -1.217 0.000 0.876 141 Q CB -0.163 28.213 28.738 -0.603 0.000 0.921 141 Q HN 0.397 nan 8.270 nan 0.000 0.446 142 R N 0.261 120.506 120.500 -0.425 0.000 2.096 142 R HA 0.008 4.348 4.340 0.000 0.000 0.235 142 R C 2.258 178.441 176.300 -0.195 0.000 1.127 142 R CA 1.512 57.457 56.100 -0.258 0.000 0.968 142 R CB -0.430 29.738 30.300 -0.221 0.000 0.861 142 R HN 0.315 nan 8.270 nan 0.000 0.440 143 L N -0.696 120.380 121.223 -0.246 0.000 2.093 143 L HA -0.167 4.173 4.340 0.000 0.000 0.208 143 L C 2.157 178.906 176.870 -0.201 0.000 1.085 143 L CA 1.011 55.754 54.840 -0.161 0.000 0.755 143 L CB -0.503 41.525 42.059 -0.052 0.000 0.904 143 L HN 0.324 nan 8.230 nan 0.000 0.435 144 W N 0.661 121.789 121.300 -0.286 0.000 2.355 144 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 144 W C 2.912 179.376 176.519 -0.092 0.000 1.206 144 W CA 1.638 58.801 57.345 -0.304 0.000 1.284 144 W CB -1.794 27.588 29.460 -0.130 0.000 1.145 144 W HN 0.311 nan 8.180 nan 0.000 0.502 145 T N -2.082 112.608 114.554 0.226 0.000 2.867 145 T HA -0.162 4.188 4.350 0.000 0.000 0.268 145 T C 1.316 175.983 174.700 -0.056 0.000 1.057 145 T CA 1.621 63.723 62.100 0.004 0.000 1.136 145 T CB -0.505 68.251 68.868 -0.187 0.000 0.874 145 T HN -0.111 nan 8.240 nan 0.000 0.466 146 D N 2.147 122.505 120.400 -0.070 0.000 2.084 146 D HA 0.025 4.665 4.640 0.000 0.000 0.194 146 D C 2.538 178.805 176.300 -0.056 0.000 0.990 146 D CA 1.595 55.557 54.000 -0.064 0.000 0.826 146 D CB -0.788 39.977 40.800 -0.058 0.000 0.971 146 D HN 0.538 nan 8.370 nan 0.000 0.453 147 A N 0.603 123.357 122.820 -0.110 0.000 1.883 147 A HA -0.152 4.168 4.320 0.000 0.000 0.217 147 A C 2.426 179.995 177.584 -0.025 0.000 1.186 147 A CA 1.112 53.097 52.037 -0.087 0.000 0.624 147 A CB -0.866 17.945 19.000 -0.315 0.000 0.822 147 A HN 0.224 nan 8.150 nan 0.000 0.444 148 L N -0.898 120.310 121.223 -0.025 0.000 2.093 148 L HA -0.173 4.167 4.340 0.000 0.000 0.208 148 L C 3.080 179.944 176.870 -0.010 0.000 1.085 148 L CA 0.967 55.808 54.840 0.002 0.000 0.755 148 L CB -0.492 41.579 42.059 0.019 0.000 0.904 148 L HN 0.438 nan 8.230 nan 0.000 0.435 149 A N 0.015 122.818 122.820 -0.029 0.000 1.978 149 A HA -0.163 4.157 4.320 0.000 0.000 0.220 149 A C 2.400 179.978 177.584 -0.011 0.000 1.170 149 A CA 1.651 53.670 52.037 -0.030 0.000 0.636 149 A CB -0.621 18.354 19.000 -0.043 0.000 0.810 149 A HN 0.404 nan 8.150 nan 0.000 0.448 150 A N -0.933 121.887 122.820 0.000 0.000 2.209 150 A HA 0.276 4.596 4.320 0.000 0.000 0.212 150 A C 1.584 179.180 177.584 0.021 0.000 1.158 150 A CA 0.761 52.806 52.037 0.013 0.000 0.742 150 A CB -0.368 18.647 19.000 0.026 0.000 0.790 150 A HN 0.452 nan 8.150 nan 0.000 0.472 151 L N -0.972 120.264 121.223 0.021 0.000 2.769 151 L HA 0.157 4.497 4.340 0.000 0.000 0.240 151 L C 0.986 177.866 176.870 0.018 0.000 1.163 151 L CA 0.314 55.170 54.840 0.026 0.000 0.962 151 L CB 0.310 42.391 42.059 0.036 0.000 1.258 151 L HN 0.235 nan 8.230 nan 0.000 0.513 152 T N -1.469 113.091 114.554 0.010 0.000 3.009 152 T HA 0.351 4.701 4.350 0.000 0.000 0.267 152 T C 0.636 175.338 174.700 0.003 0.000 0.942 152 T CA 0.168 62.271 62.100 0.005 0.000 0.883 152 T CB 1.010 69.876 68.868 -0.003 0.000 1.192 152 T HN 0.214 nan 8.240 nan 0.000 0.524 153 A N 0.000 122.822 122.820 0.004 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 52.039 52.037 0.003 0.000 0.836 153 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486