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 1v1j_1_C DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.808 121.319 120.500 0.018 0.000 2.536 2 R HA 0.808 5.148 4.340 -0.000 0.000 0.279 2 R C 0.593 176.902 176.300 0.015 0.000 1.001 2 R CA -0.549 55.559 56.100 0.013 0.000 1.027 2 R CB 1.515 31.822 30.300 0.012 0.000 1.096 2 R HN 0.544 nan 8.270 nan 0.000 0.502 3 S N 0.905 116.611 115.700 0.011 0.000 2.722 3 S HA 0.209 4.679 4.470 -0.000 0.000 0.292 3 S C 0.925 175.534 174.600 0.015 0.000 1.135 3 S CA -0.749 57.459 58.200 0.013 0.000 1.003 3 S CB 0.943 64.151 63.200 0.013 0.000 1.067 3 S HN 0.482 nan 8.310 nan 0.000 0.546 4 L N 0.843 122.079 121.223 0.021 0.000 2.263 4 L HA -0.004 4.336 4.340 -0.000 0.000 0.216 4 L C 2.593 179.478 176.870 0.024 0.000 1.111 4 L CA 2.042 56.899 54.840 0.028 0.000 0.773 4 L CB -1.036 41.047 42.059 0.040 0.000 0.906 4 L HN 0.963 nan 8.230 nan 0.000 0.439 5 A N -1.558 121.273 122.820 0.019 0.000 2.081 5 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 5 A C 1.919 179.504 177.584 0.001 0.000 1.158 5 A CA 0.764 52.809 52.037 0.013 0.000 0.724 5 A CB -0.208 18.800 19.000 0.015 0.000 0.826 5 A HN 0.407 nan 8.150 nan 0.000 0.463 6 N N -0.214 118.484 118.700 -0.003 0.000 2.325 6 N HA 0.334 5.074 4.740 -0.000 0.000 0.182 6 N C -0.002 175.489 175.510 -0.032 0.000 1.088 6 N CA 1.026 54.068 53.050 -0.014 0.000 0.879 6 N CB 0.606 39.088 38.487 -0.009 0.000 0.983 6 N HN 0.455 nan 8.380 nan 0.000 0.471 7 A N 0.455 123.254 122.820 -0.035 0.000 2.577 7 A HA 0.542 4.862 4.320 -0.000 0.000 0.297 7 A C -2.864 174.687 177.584 -0.055 0.000 1.060 7 A CA -1.003 50.988 52.037 -0.076 0.000 0.697 7 A CB 1.521 20.480 19.000 -0.068 0.000 1.281 7 A HN -0.189 nan 8.150 nan 0.000 0.402 8 P HA 0.460 nan 4.420 nan 0.000 0.274 8 P C -0.508 176.855 177.300 0.105 0.000 1.246 8 P CA -0.174 62.924 63.100 -0.003 0.000 0.795 8 P CB 0.510 32.203 31.700 -0.012 0.000 1.006 9 I N 1.225 121.870 120.570 0.125 0.000 2.416 9 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 9 I C 1.032 177.253 176.117 0.173 0.000 1.051 9 I CA -0.518 60.867 61.300 0.141 0.000 1.375 9 I CB 0.498 38.559 38.000 0.103 0.000 1.407 9 I HN 0.285 nan 8.210 nan 0.000 0.516 10 M N 7.946 127.620 119.600 0.124 0.000 2.146 10 M HA 0.417 4.896 4.480 -0.000 0.000 0.357 10 M C -1.079 175.206 176.300 -0.025 0.000 1.261 10 M CA 0.080 55.370 55.300 -0.017 0.000 1.106 10 M CB 0.542 32.963 32.600 -0.299 0.000 1.612 10 M HN 0.360 nan 8.290 nan 0.000 0.470 11 I N 7.600 128.142 120.570 -0.048 0.000 2.390 11 I HA 0.313 4.483 4.170 -0.000 0.000 0.283 11 I C -0.964 175.014 176.117 -0.232 0.000 1.016 11 I CA -0.360 60.892 61.300 -0.079 0.000 1.151 11 I CB 0.593 38.573 38.000 -0.034 0.000 1.293 11 I HN 0.776 nan 8.210 nan 0.000 0.458 12 L N 6.577 127.722 121.223 -0.129 0.000 2.309 12 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 12 L C 0.071 176.898 176.870 -0.071 0.000 1.036 12 L CA -0.451 54.336 54.840 -0.088 0.000 0.806 12 L CB 1.364 43.434 42.059 0.018 0.000 1.220 12 L HN 0.518 nan 8.230 nan 0.000 0.429 13 N N 1.625 120.287 118.700 -0.063 0.000 2.314 13 N HA 0.421 5.160 4.740 -0.000 0.000 0.294 13 N C -0.164 175.376 175.510 0.051 0.000 1.029 13 N CA -0.280 52.761 53.050 -0.014 0.000 0.845 13 N CB 2.704 41.147 38.487 -0.073 0.000 1.321 13 N HN 0.749 nan 8.380 nan 0.000 0.481 14 G N 1.260 110.087 108.800 0.046 0.000 2.543 14 G HA2 0.417 4.377 3.960 -0.000 0.000 0.267 14 G HA3 0.417 4.377 3.960 -0.000 0.000 0.267 14 G C -2.547 172.342 174.900 -0.018 0.000 1.406 14 G CA -0.911 44.219 45.100 0.051 0.000 1.048 14 G HN 0.268 nan 8.290 nan 0.000 0.548 15 P HA 0.053 nan 4.420 nan 0.000 0.269 15 P C -0.145 177.073 177.300 -0.137 0.000 1.215 15 P CA 0.049 63.050 63.100 -0.165 0.000 0.780 15 P CB 0.628 32.106 31.700 -0.369 0.000 0.898 16 N N -0.456 118.179 118.700 -0.109 0.000 2.929 16 N HA -0.186 4.554 4.740 -0.000 0.000 0.234 16 N C 1.005 176.449 175.510 -0.110 0.000 0.908 16 N CA 0.921 53.907 53.050 -0.107 0.000 0.993 16 N CB -1.657 36.752 38.487 -0.129 0.000 1.075 16 N HN 0.439 nan 8.380 nan 0.000 0.603 17 L N 1.618 122.795 121.223 -0.077 0.000 2.376 17 L HA -0.049 4.290 4.340 -0.000 0.000 0.219 17 L C 2.098 178.956 176.870 -0.020 0.000 1.133 17 L CA 0.965 55.770 54.840 -0.058 0.000 0.816 17 L CB -0.375 41.685 42.059 0.001 0.000 0.933 17 L HN 0.321 nan 8.230 nan 0.000 0.449 18 N N 1.096 119.794 118.700 -0.004 0.000 2.348 18 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 18 N C 1.357 176.863 175.510 -0.006 0.000 1.019 18 N CA 1.300 54.360 53.050 0.016 0.000 0.880 18 N CB -0.351 38.152 38.487 0.027 0.000 0.965 18 N HN 0.418 nan 8.380 nan 0.000 0.437 19 L N 0.113 121.313 121.223 -0.038 0.000 2.628 19 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 19 L C 0.373 177.211 176.870 -0.054 0.000 1.137 19 L CA -0.684 54.130 54.840 -0.043 0.000 0.909 19 L CB -0.152 41.874 42.059 -0.055 0.000 1.137 19 L HN 0.031 nan 8.230 nan 0.000 0.470 20 L N 1.487 122.677 121.223 -0.056 0.000 2.578 20 L HA 0.143 4.482 4.340 -0.000 0.000 0.279 20 L C 1.265 178.132 176.870 -0.004 0.000 1.227 20 L CA 1.465 56.281 54.840 -0.040 0.000 0.900 20 L CB 0.290 42.345 42.059 -0.007 0.000 1.144 20 L HN 0.370 nan 8.230 nan 0.000 0.496 21 G N 3.113 111.925 108.800 0.020 0.000 2.141 21 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.242 21 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.242 21 G C 0.607 175.519 174.900 0.020 0.000 0.982 21 G CA 0.565 45.682 45.100 0.028 0.000 0.662 21 G HN 0.667 nan 8.290 nan 0.000 0.527 22 Q N -0.927 118.881 119.800 0.013 0.000 2.140 22 Q HA 0.217 4.557 4.340 -0.000 0.000 0.227 22 Q C 0.816 176.826 176.000 0.016 0.000 0.798 22 Q CA 0.116 55.925 55.803 0.010 0.000 0.987 22 Q CB 1.047 29.785 28.738 -0.000 0.000 1.161 22 Q HN 0.677 nan 8.270 nan 0.000 0.480 23 R N -0.602 119.915 120.500 0.029 0.000 2.634 23 R HA 0.181 4.521 4.340 -0.000 0.000 0.263 23 R C -1.335 175.026 176.300 0.101 0.000 1.060 23 R CA -0.512 55.615 56.100 0.045 0.000 0.898 23 R CB 0.492 30.804 30.300 0.020 0.000 1.253 23 R HN 0.051 nan 8.270 nan 0.000 0.461 24 Q N 0.502 120.369 119.800 0.112 0.000 2.431 24 Q HA -0.146 4.194 4.340 -0.000 0.000 0.344 24 Q C -1.698 174.409 176.000 0.179 0.000 1.384 24 Q CA 0.633 56.531 55.803 0.159 0.000 0.984 24 Q CB -1.055 27.841 28.738 0.264 0.000 1.204 24 Q HN 0.557 nan 8.270 nan 0.000 0.392 25 P HA -0.234 nan 4.420 nan 0.000 0.216 25 P C 1.342 178.680 177.300 0.064 0.000 1.153 25 P CA 2.153 65.310 63.100 0.095 0.000 0.848 25 P CB -0.002 31.733 31.700 0.059 0.000 0.787 26 E N -0.027 120.196 120.200 0.038 0.000 2.267 26 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 26 E C 1.938 178.519 176.600 -0.032 0.000 0.998 26 E CA 1.370 57.774 56.400 0.006 0.000 0.830 26 E CB -1.332 28.369 29.700 0.003 0.000 0.751 26 E HN 0.329 nan 8.360 nan 0.000 0.491 27 I N -2.540 117.997 120.570 -0.054 0.000 2.947 27 I HA 0.065 4.235 4.170 -0.000 0.000 0.263 27 I C 1.782 177.686 176.117 -0.356 0.000 1.130 27 I CA 0.517 61.670 61.300 -0.245 0.000 1.448 27 I CB 0.442 38.233 38.000 -0.349 0.000 1.222 27 I HN 0.279 nan 8.210 nan 0.000 0.453 28 Y N 0.814 121.135 120.300 0.035 0.000 2.442 28 Y HA 0.439 4.989 4.550 -0.000 0.000 0.250 28 Y C 1.230 177.154 175.900 0.040 0.000 1.113 28 Y CA 0.321 58.448 58.100 0.046 0.000 1.273 28 Y CB 0.522 39.011 38.460 0.048 0.000 1.138 28 Y HN 0.192 nan 8.280 nan 0.000 0.522 29 G N 0.447 109.335 108.800 0.147 0.000 2.660 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 29 G C 0.382 175.334 174.900 0.086 0.000 1.328 29 G CA -0.152 45.003 45.100 0.091 0.000 0.884 29 G HN 0.399 nan 8.290 nan 0.000 0.531 30 S N -0.699 115.033 115.700 0.053 0.000 2.650 30 S HA 0.373 4.842 4.470 -0.000 0.000 0.240 30 S C 0.018 174.633 174.600 0.024 0.000 1.007 30 S CA 0.412 58.635 58.200 0.038 0.000 0.984 30 S CB 0.538 63.754 63.200 0.027 0.000 0.910 30 S HN 0.641 nan 8.310 nan 0.000 0.509 31 D N 3.540 123.955 120.400 0.025 0.000 2.313 31 D HA 0.343 4.982 4.640 -0.000 0.000 0.247 31 D C 0.678 176.978 176.300 0.001 0.000 1.094 31 D CA 0.327 54.329 54.000 0.004 0.000 0.925 31 D CB 1.664 42.461 40.800 -0.005 0.000 1.188 31 D HN 0.441 nan 8.370 nan 0.000 0.430 32 T N -1.404 113.139 114.554 -0.020 0.000 2.884 32 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 32 T C 1.171 175.848 174.700 -0.040 0.000 0.976 32 T CA -0.768 61.319 62.100 -0.021 0.000 0.956 32 T CB 0.903 69.755 68.868 -0.026 0.000 1.113 32 T HN 0.088 nan 8.240 nan 0.000 0.554 33 L N 1.051 122.262 121.223 -0.020 0.000 2.093 33 L HA 0.177 4.517 4.340 -0.000 0.000 0.208 33 L C 2.805 179.605 176.870 -0.117 0.000 1.085 33 L CA 2.179 57.018 54.840 -0.001 0.000 0.755 33 L CB -1.490 40.624 42.059 0.092 0.000 0.904 33 L HN 0.942 nan 8.230 nan 0.000 0.435 34 A N -1.027 121.724 122.820 -0.116 0.000 1.972 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 34 A C 1.962 179.418 177.584 -0.215 0.000 1.169 34 A CA 1.809 53.734 52.037 -0.188 0.000 0.635 34 A CB -0.661 18.271 19.000 -0.112 0.000 0.810 34 A HN 0.485 nan 8.150 nan 0.000 0.446 35 D N -0.287 120.023 120.400 -0.151 0.000 2.178 35 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 35 D C 2.040 178.229 176.300 -0.185 0.000 0.980 35 D CA 1.373 55.291 54.000 -0.136 0.000 0.842 35 D CB -0.248 40.501 40.800 -0.085 0.000 0.948 35 D HN 0.268 nan 8.370 nan 0.000 0.472 36 V N 0.909 120.682 119.914 -0.235 0.000 2.323 36 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 36 V C 2.471 178.313 176.094 -0.419 0.000 1.041 36 V CA 1.532 63.654 62.300 -0.296 0.000 1.025 36 V CB -0.445 31.164 31.823 -0.357 0.000 0.656 36 V HN 0.178 nan 8.190 nan 0.000 0.451 37 E N 0.671 120.408 120.200 -0.773 0.000 2.097 37 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 37 E C 2.164 178.496 176.600 -0.448 0.000 1.000 37 E CA 1.615 57.366 56.400 -1.082 0.000 0.804 37 E CB -0.252 28.648 29.700 -1.332 0.000 0.740 37 E HN 0.561 nan 8.360 nan 0.000 0.454 38 A N 0.762 123.393 122.820 -0.315 0.000 1.969 38 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 38 A C 2.183 179.693 177.584 -0.124 0.000 1.169 38 A CA 0.973 52.901 52.037 -0.180 0.000 0.635 38 A CB -0.519 18.396 19.000 -0.141 0.000 0.810 38 A HN 0.330 nan 8.150 nan 0.000 0.445 39 L N -0.964 120.184 121.223 -0.125 0.000 2.093 39 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 39 L C 2.638 179.492 176.870 -0.027 0.000 1.085 39 L CA 1.175 55.976 54.840 -0.064 0.000 0.755 39 L CB -0.551 41.473 42.059 -0.058 0.000 0.904 39 L HN 0.487 nan 8.230 nan 0.000 0.435 40 C N -1.291 117.987 119.300 -0.035 0.000 2.440 40 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 40 C C 2.801 177.814 174.990 0.037 0.000 1.295 40 C CA 0.217 59.264 59.018 0.048 0.000 1.738 40 C CB -0.400 27.414 27.740 0.124 0.000 1.987 40 C HN 0.325 nan 8.230 nan 0.000 0.492 41 V N 1.210 121.114 119.914 -0.017 0.000 2.343 41 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 41 V C 2.510 178.609 176.094 0.008 0.000 1.051 41 V CA 2.238 64.533 62.300 -0.008 0.000 1.036 41 V CB -0.591 31.204 31.823 -0.047 0.000 0.654 41 V HN 0.595 nan 8.190 nan 0.000 0.451 42 K N 0.286 120.685 120.400 -0.002 0.000 2.025 42 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 42 K C 2.180 178.798 176.600 0.030 0.000 1.049 42 K CA 1.510 57.800 56.287 0.004 0.000 0.933 42 K CB -0.400 32.095 32.500 -0.008 0.000 0.714 42 K HN 0.388 nan 8.250 nan 0.000 0.438 43 A N 0.946 123.801 122.820 0.057 0.000 1.902 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 43 A C 2.350 180.029 177.584 0.158 0.000 1.181 43 A CA 1.982 54.085 52.037 0.110 0.000 0.623 43 A CB -0.957 18.120 19.000 0.129 0.000 0.818 43 A HN 0.494 nan 8.150 nan 0.000 0.443 44 A N -0.424 122.473 122.820 0.128 0.000 1.969 44 A HA 0.259 4.578 4.320 -0.000 0.000 0.218 44 A C 2.435 180.089 177.584 0.118 0.000 1.169 44 A CA 1.755 53.880 52.037 0.147 0.000 0.635 44 A CB -0.835 18.228 19.000 0.105 0.000 0.810 44 A HN 1.022 nan 8.150 nan 0.000 0.445 45 A N -0.058 122.799 122.820 0.062 0.000 1.969 45 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 45 A C 2.384 179.967 177.584 -0.002 0.000 1.169 45 A CA 1.680 53.734 52.037 0.028 0.000 0.635 45 A CB -0.840 18.164 19.000 0.008 0.000 0.810 45 A HN 1.040 nan 8.150 nan 0.000 0.445 46 A N -1.470 121.327 122.820 -0.038 0.000 2.070 46 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 46 A C 1.757 179.166 177.584 -0.292 0.000 1.159 46 A CA 1.425 53.360 52.037 -0.170 0.000 0.656 46 A CB -0.687 18.172 19.000 -0.235 0.000 0.800 46 A HN 0.684 nan 8.150 nan 0.000 0.453 47 H N -2.009 117.075 119.070 0.023 0.000 2.652 47 H HA 0.283 4.838 4.556 -0.001 0.000 0.274 47 H C 1.449 176.788 175.328 0.018 0.000 1.021 47 H CA 0.641 56.702 56.048 0.022 0.000 1.187 47 H CB 0.492 30.271 29.762 0.029 0.000 1.505 47 H HN 0.617 nan 8.280 nan 0.000 0.530 48 G N 0.705 109.556 108.800 0.086 0.000 2.134 48 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 48 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 48 G C 0.553 175.487 174.900 0.057 0.000 0.993 48 G CA 0.056 45.189 45.100 0.056 0.000 0.669 48 G HN 0.710 nan 8.290 nan 0.000 0.519 49 G N -1.230 107.615 108.800 0.075 0.000 2.932 49 G HA2 0.982 4.941 3.960 -0.000 0.000 0.283 49 G HA3 0.982 4.941 3.960 -0.000 0.000 0.283 49 G C -0.079 174.851 174.900 0.049 0.000 1.336 49 G CA 0.591 45.727 45.100 0.059 0.000 1.056 49 G HN 1.297 nan 8.290 nan 0.000 0.522 50 T N -3.073 111.506 114.554 0.042 0.000 2.864 50 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 50 T C -0.489 174.246 174.700 0.059 0.000 1.082 50 T CA -0.382 61.742 62.100 0.039 0.000 1.009 50 T CB 1.363 70.241 68.868 0.017 0.000 1.234 50 T HN 1.591 nan 8.240 nan 0.000 0.526 51 V N -1.694 118.260 119.914 0.066 0.000 2.962 51 V HA 0.839 4.958 4.120 -0.000 0.000 0.313 51 V C -1.761 174.395 176.094 0.104 0.000 1.099 51 V CA -0.856 61.506 62.300 0.103 0.000 0.971 51 V CB 2.028 33.933 31.823 0.136 0.000 1.028 51 V HN 1.024 nan 8.190 nan 0.000 0.430 52 D N 2.471 122.950 120.400 0.132 0.000 2.469 52 D HA 0.396 5.036 4.640 -0.000 0.000 0.251 52 D C -1.593 174.762 176.300 0.091 0.000 1.173 52 D CA -0.223 53.839 54.000 0.104 0.000 0.882 52 D CB 1.316 42.215 40.800 0.165 0.000 1.129 52 D HN 0.586 nan 8.370 nan 0.000 0.549 53 F N 4.227 124.141 119.950 -0.061 0.000 2.411 53 F HA 0.506 5.033 4.527 -0.001 0.000 0.352 53 F C -0.111 175.625 175.800 -0.106 0.000 1.123 53 F CA -0.458 57.505 58.000 -0.062 0.000 1.044 53 F CB 0.631 39.601 39.000 -0.049 0.000 1.135 53 F HN 0.164 nan 8.300 nan 0.000 0.461 54 R N 4.071 124.362 120.500 -0.349 0.000 2.771 54 R HA 0.469 4.808 4.340 -0.000 0.000 0.274 54 R C -1.526 174.702 176.300 -0.121 0.000 0.987 54 R CA -1.226 54.721 56.100 -0.255 0.000 0.908 54 R CB 2.353 32.296 30.300 -0.596 0.000 1.213 54 R HN 0.474 nan 8.270 nan 0.000 0.468 55 Q N 1.459 121.334 119.800 0.126 0.000 2.289 55 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 55 Q C -1.756 174.437 176.000 0.321 0.000 1.038 55 Q CA -0.231 55.677 55.803 0.175 0.000 0.812 55 Q CB 2.681 31.485 28.738 0.111 0.000 1.300 55 Q HN 0.641 nan 8.270 nan 0.000 0.427 56 S N 2.652 118.499 115.700 0.245 0.000 2.556 56 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 56 S C -0.406 174.257 174.600 0.105 0.000 1.135 56 S CA -0.462 57.835 58.200 0.161 0.000 0.858 56 S CB 0.979 64.155 63.200 -0.040 0.000 1.114 56 S HN 0.671 nan 8.310 nan 0.000 0.468 57 N N 1.553 120.301 118.700 0.081 0.000 2.280 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.192 57 N C -0.640 174.819 175.510 -0.085 0.000 1.109 57 N CA 0.299 53.323 53.050 -0.044 0.000 0.855 57 N CB 0.057 38.453 38.487 -0.151 0.000 0.974 57 N HN 0.582 nan 8.380 nan 0.000 0.482 58 H N 0.455 119.559 119.070 0.057 0.000 2.504 58 H HA 0.101 4.656 4.556 -0.000 0.000 0.322 58 H C 0.822 176.069 175.328 -0.134 0.000 1.055 58 H CA -0.236 55.800 56.048 -0.019 0.000 1.231 58 H CB 2.310 31.995 29.762 -0.128 0.000 1.417 58 H HN 0.181 nan 8.280 nan 0.000 0.472 59 E N 3.204 123.259 120.200 -0.241 0.000 2.058 59 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 59 E C 1.983 178.376 176.600 -0.345 0.000 0.997 59 E CA 1.407 57.458 56.400 -0.582 0.000 0.801 59 E CB -0.130 29.074 29.700 -0.827 0.000 0.746 59 E HN 0.900 nan 8.360 nan 0.000 0.450 60 G N 0.427 109.076 108.800 -0.251 0.000 2.443 60 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.219 60 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.219 60 G C 1.403 176.114 174.900 -0.314 0.000 1.131 60 G CA 0.811 45.768 45.100 -0.238 0.000 0.775 60 G HN 0.413 nan 8.290 nan 0.000 0.547 61 E N -0.074 119.903 120.200 -0.371 0.000 2.107 61 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 61 E C 2.394 178.490 176.600 -0.841 0.000 0.982 61 E CA 0.176 56.177 56.400 -0.666 0.000 0.809 61 E CB -0.166 29.106 29.700 -0.714 0.000 0.756 61 E HN 0.433 nan 8.360 nan 0.000 0.459 62 L N 0.254 121.172 121.223 -0.508 0.000 2.083 62 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 62 L C 2.447 179.177 176.870 -0.232 0.000 1.083 62 L CA 0.584 55.255 54.840 -0.281 0.000 0.752 62 L CB -0.257 41.730 42.059 -0.119 0.000 0.899 62 L HN 0.112 nan 8.230 nan 0.000 0.433 63 V N -0.325 119.405 119.914 -0.307 0.000 2.307 63 V HA -0.280 3.839 4.120 -0.000 0.000 0.245 63 V C 2.145 177.933 176.094 -0.509 0.000 1.045 63 V CA 1.836 63.914 62.300 -0.370 0.000 1.024 63 V CB -0.471 31.137 31.823 -0.359 0.000 0.651 63 V HN 0.423 nan 8.190 nan 0.000 0.449 64 D N -0.863 119.292 120.400 -0.408 0.000 2.133 64 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 64 D C 1.935 178.225 176.300 -0.017 0.000 0.997 64 D CA 1.347 55.194 54.000 -0.255 0.000 0.840 64 D CB -0.246 40.435 40.800 -0.199 0.000 0.947 64 D HN 0.525 nan 8.370 nan 0.000 0.452 65 W N 0.905 122.121 121.300 -0.139 0.000 2.425 65 W HA 0.080 4.739 4.660 -0.001 0.000 0.277 65 W C 2.337 178.785 176.519 -0.118 0.000 1.231 65 W CA -0.203 57.080 57.345 -0.105 0.000 1.248 65 W CB -0.998 28.402 29.460 -0.099 0.000 1.117 65 W HN 0.030 nan 8.180 nan 0.000 0.568 66 I N -0.916 119.693 120.570 0.066 0.000 2.252 66 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 66 I C 2.286 178.476 176.117 0.122 0.000 1.102 66 I CA 1.451 62.773 61.300 0.037 0.000 1.385 66 I CB -0.568 37.426 38.000 -0.011 0.000 1.064 66 I HN 0.016 nan 8.210 nan 0.000 0.414 67 H N -0.389 118.710 119.070 0.049 0.000 2.421 67 H HA -0.206 4.349 4.556 -0.001 0.000 0.298 67 H C 2.140 177.504 175.328 0.061 0.000 1.087 67 H CA 1.201 57.275 56.048 0.043 0.000 1.330 67 H CB 0.121 29.905 29.762 0.037 0.000 1.388 67 H HN 0.402 nan 8.280 nan 0.000 0.526 68 E N 1.030 121.353 120.200 0.206 0.000 2.107 68 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 68 E C 2.398 179.083 176.600 0.142 0.000 0.982 68 E CA 0.668 57.167 56.400 0.164 0.000 0.809 68 E CB -0.009 29.789 29.700 0.163 0.000 0.756 68 E HN 0.444 nan 8.360 nan 0.000 0.459 69 A N 1.347 124.183 122.820 0.027 0.000 1.972 69 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 69 A C 2.104 179.764 177.584 0.127 0.000 1.169 69 A CA 1.283 53.303 52.037 -0.029 0.000 0.635 69 A CB -0.459 18.439 19.000 -0.171 0.000 0.810 69 A HN 0.195 nan 8.150 nan 0.000 0.446 70 R N -0.697 119.868 120.500 0.108 0.000 2.127 70 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 70 R C 1.629 177.984 176.300 0.091 0.000 1.134 70 R CA 1.507 57.661 56.100 0.091 0.000 0.975 70 R CB -0.356 29.987 30.300 0.071 0.000 0.865 70 R HN 0.555 nan 8.270 nan 0.000 0.447 71 L N -0.616 120.673 121.223 0.110 0.000 2.408 71 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 71 L C 1.209 178.133 176.870 0.089 0.000 1.081 71 L CA 0.555 55.446 54.840 0.084 0.000 0.840 71 L CB 0.043 42.146 42.059 0.073 0.000 1.002 71 L HN 0.133 nan 8.230 nan 0.000 0.468 72 N N -1.843 116.954 118.700 0.163 0.000 2.159 72 N HA 0.136 4.875 4.740 -0.000 0.000 0.217 72 N C -0.340 175.113 175.510 -0.096 0.000 1.223 72 N CA 0.049 53.134 53.050 0.059 0.000 0.896 72 N CB 0.992 39.495 38.487 0.027 0.000 1.064 72 N HN 0.308 nan 8.380 nan 0.000 0.518 73 H N -0.910 118.169 119.070 0.015 0.000 2.864 73 H HA 0.282 4.838 4.556 -0.001 0.000 0.354 73 H C 0.888 176.225 175.328 0.015 0.000 1.208 73 H CA -0.954 55.101 56.048 0.012 0.000 1.191 73 H CB 1.184 30.952 29.762 0.010 0.000 1.889 73 H HN 0.063 nan 8.280 nan 0.000 0.574 74 C N -1.135 118.250 119.300 0.140 0.000 2.926 74 C HA 0.786 5.246 4.460 -0.000 0.000 0.272 74 C C 0.895 175.927 174.990 0.070 0.000 1.249 74 C CA 0.410 59.475 59.018 0.078 0.000 1.691 74 C CB -0.946 26.822 27.740 0.046 0.000 1.983 74 C HN 0.931 nan 8.230 nan 0.000 0.615 75 G N 0.036 108.888 108.800 0.086 0.000 2.356 75 G HA2 0.537 4.497 3.960 -0.000 0.000 0.294 75 G HA3 0.537 4.497 3.960 -0.000 0.000 0.294 75 G C -1.985 172.942 174.900 0.046 0.000 1.423 75 G CA -0.619 44.513 45.100 0.054 0.000 0.806 75 G HN 0.258 nan 8.290 nan 0.000 0.527 76 I N 0.287 120.870 120.570 0.022 0.000 2.499 76 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 76 I C -0.555 175.563 176.117 0.000 0.000 1.048 76 I CA -1.104 60.197 61.300 0.001 0.000 1.062 76 I CB 2.373 40.367 38.000 -0.011 0.000 1.238 76 I HN 0.239 nan 8.210 nan 0.000 0.426 77 V N 7.129 127.044 119.914 0.002 0.000 2.370 77 V HA 0.478 4.598 4.120 -0.000 0.000 0.283 77 V C -0.250 175.820 176.094 -0.040 0.000 1.023 77 V CA -0.497 61.796 62.300 -0.011 0.000 0.857 77 V CB 1.971 33.816 31.823 0.036 0.000 0.985 77 V HN 0.519 nan 8.190 nan 0.000 0.443 78 I N 4.652 125.172 120.570 -0.083 0.000 2.498 78 I HA 0.540 4.709 4.170 -0.000 0.000 0.290 78 I C -0.842 175.169 176.117 -0.177 0.000 1.032 78 I CA -0.511 60.734 61.300 -0.091 0.000 1.073 78 I CB 1.940 39.909 38.000 -0.052 0.000 1.251 78 I HN 0.594 nan 8.210 nan 0.000 0.426 79 N N 9.029 127.641 118.700 -0.147 0.000 2.707 79 N HA 0.446 5.186 4.740 -0.000 0.000 0.235 79 N C -2.317 173.149 175.510 -0.074 0.000 1.028 79 N CA -2.440 50.491 53.050 -0.199 0.000 0.906 79 N CB 1.453 39.869 38.487 -0.118 0.000 1.131 79 N HN 0.312 nan 8.380 nan 0.000 0.509 80 P HA 0.126 nan 4.420 nan 0.000 0.245 80 P C 0.560 177.880 177.300 0.033 0.000 1.212 80 P CA 0.446 63.568 63.100 0.036 0.000 0.774 80 P CB 0.176 31.910 31.700 0.056 0.000 0.999 81 A N 0.981 123.817 122.820 0.027 0.000 5.395 81 A HA -0.330 3.989 4.320 -0.000 0.000 0.324 81 A C 2.060 179.622 177.584 -0.036 0.000 1.813 81 A CA 2.058 54.115 52.037 0.033 0.000 0.714 81 A CB -2.150 16.835 19.000 -0.025 0.000 1.374 81 A HN 0.284 nan 8.150 nan 0.000 0.390 82 A N -2.493 120.265 122.820 -0.104 0.000 2.019 82 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 82 A C 1.847 179.419 177.584 -0.021 0.000 1.164 82 A CA 2.208 54.219 52.037 -0.042 0.000 0.644 82 A CB -0.753 18.162 19.000 -0.142 0.000 0.805 82 A HN 0.939 nan 8.150 nan 0.000 0.449 83 Y N 0.101 120.407 120.300 0.009 0.000 2.509 83 Y HA -0.127 4.423 4.550 -0.001 0.000 0.293 83 Y C 2.766 178.659 175.900 -0.012 0.000 1.133 83 Y CA 0.350 58.456 58.100 0.011 0.000 1.283 83 Y CB -0.063 38.392 38.460 -0.007 0.000 1.001 83 Y HN 0.298 nan 8.280 nan 0.000 0.555 84 S N -0.664 115.028 115.700 -0.014 0.000 2.387 84 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 84 S C 1.248 175.768 174.600 -0.133 0.000 1.035 84 S CA 1.419 59.528 58.200 -0.152 0.000 1.014 84 S CB -0.319 62.633 63.200 -0.414 0.000 0.836 84 S HN 0.578 nan 8.310 nan 0.000 0.466 85 H N 0.049 119.253 119.070 0.223 0.000 2.553 85 H HA 0.202 4.758 4.556 -0.001 0.000 0.265 85 H C 1.992 177.536 175.328 0.361 0.000 0.964 85 H CA 1.450 57.636 56.048 0.230 0.000 1.156 85 H CB -0.082 29.814 29.762 0.223 0.000 1.411 85 H HN 0.616 nan 8.280 nan 0.000 0.558 86 T N -3.641 111.195 114.554 0.469 0.000 2.969 86 T HA 0.109 4.458 4.350 -0.000 0.000 0.258 86 T C 0.900 175.760 174.700 0.268 0.000 0.962 86 T CA -0.218 62.134 62.100 0.421 0.000 0.903 86 T CB 0.074 69.118 68.868 0.293 0.000 1.177 86 T HN 0.037 nan 8.240 nan 0.000 0.511 87 S N 1.602 117.432 115.700 0.217 0.000 2.464 87 S HA 0.427 4.897 4.470 -0.000 0.000 0.313 87 S C 1.182 175.661 174.600 -0.200 0.000 1.078 87 S CA -0.590 57.590 58.200 -0.033 0.000 1.096 87 S CB 0.322 63.484 63.200 -0.063 0.000 1.032 87 S HN 0.233 nan 8.310 nan 0.000 0.498 88 V N 5.290 124.954 119.914 -0.416 0.000 2.759 88 V HA -0.132 3.987 4.120 -0.000 0.000 0.256 88 V C 2.614 178.579 176.094 -0.214 0.000 1.080 88 V CA 2.071 64.094 62.300 -0.462 0.000 1.101 88 V CB -1.097 30.458 31.823 -0.446 0.000 0.698 88 V HN 0.902 nan 8.190 nan 0.000 0.477 89 A N -0.029 122.684 122.820 -0.178 0.000 1.930 89 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 89 A C 2.155 179.674 177.584 -0.109 0.000 1.175 89 A CA 1.639 53.595 52.037 -0.134 0.000 0.627 89 A CB -0.423 18.482 19.000 -0.157 0.000 0.815 89 A HN 0.504 nan 8.150 nan 0.000 0.443 90 I N -0.724 119.778 120.570 -0.112 0.000 2.353 90 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 90 I C 2.377 178.479 176.117 -0.027 0.000 1.119 90 I CA 0.870 62.126 61.300 -0.073 0.000 1.417 90 I CB -0.163 37.804 38.000 -0.055 0.000 1.078 90 I HN 0.427 nan 8.210 nan 0.000 0.421 91 L N 0.809 122.020 121.223 -0.021 0.000 2.017 91 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 91 L C 1.887 178.763 176.870 0.010 0.000 1.073 91 L CA 2.087 56.937 54.840 0.016 0.000 0.745 91 L CB -0.793 41.287 42.059 0.035 0.000 0.894 91 L HN 0.140 nan 8.230 nan 0.000 0.432 92 D N -0.165 120.228 120.400 -0.012 0.000 2.178 92 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 92 D C 2.174 178.497 176.300 0.039 0.000 0.974 92 D CA 1.342 55.347 54.000 0.008 0.000 0.841 92 D CB -0.079 40.717 40.800 -0.008 0.000 0.953 92 D HN 0.543 nan 8.370 nan 0.000 0.478 93 A N 0.462 123.306 122.820 0.041 0.000 1.898 93 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 93 A C 2.317 179.955 177.584 0.089 0.000 1.181 93 A CA 0.712 52.810 52.037 0.103 0.000 0.620 93 A CB -0.705 18.302 19.000 0.011 0.000 0.819 93 A HN 0.212 nan 8.150 nan 0.000 0.442 94 L N -0.404 120.847 121.223 0.047 0.000 2.191 94 L HA -0.187 4.152 4.340 -0.000 0.000 0.212 94 L C 1.999 178.895 176.870 0.044 0.000 1.103 94 L CA 1.342 56.208 54.840 0.044 0.000 0.769 94 L CB -0.608 41.470 42.059 0.032 0.000 0.908 94 L HN 0.487 nan 8.230 nan 0.000 0.438 95 N N -0.983 117.741 118.700 0.041 0.000 2.512 95 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 95 N C 1.658 177.186 175.510 0.030 0.000 1.073 95 N CA 1.193 54.263 53.050 0.034 0.000 0.911 95 N CB 0.149 38.654 38.487 0.029 0.000 0.964 95 N HN 0.417 nan 8.380 nan 0.000 0.447 96 T N -2.783 111.794 114.554 0.038 0.000 3.067 96 T HA 0.050 4.400 4.350 -0.000 0.000 0.257 96 T C 1.039 175.755 174.700 0.027 0.000 1.105 96 T CA 0.087 62.201 62.100 0.023 0.000 1.104 96 T CB -0.414 68.461 68.868 0.012 0.000 0.925 96 T HN 0.071 nan 8.240 nan 0.000 0.498 97 C N 3.955 123.279 119.300 0.041 0.000 3.183 97 C HA 0.244 4.703 4.460 -0.000 0.000 0.545 97 C C 0.333 175.341 174.990 0.029 0.000 1.044 97 C CA -1.503 57.539 59.018 0.039 0.000 1.117 97 C CB -2.291 25.476 27.740 0.046 0.000 1.393 97 C HN 0.484 nan 8.230 nan 0.000 0.611 98 D N 1.105 121.519 120.400 0.022 0.000 2.417 98 D HA 0.281 4.921 4.640 -0.000 0.000 0.250 98 D C 1.253 177.565 176.300 0.019 0.000 1.166 98 D CA 1.493 55.504 54.000 0.018 0.000 0.881 98 D CB 0.923 41.730 40.800 0.013 0.000 1.164 98 D HN 0.757 nan 8.370 nan 0.000 0.467 99 G N 1.910 110.721 108.800 0.018 0.000 2.225 99 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 99 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 99 G C 0.264 175.177 174.900 0.020 0.000 0.988 99 G CA -0.091 45.019 45.100 0.018 0.000 0.625 99 G HN 0.472 nan 8.290 nan 0.000 0.527 100 L N 2.818 124.056 121.223 0.025 0.000 2.331 100 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 100 L C -1.854 175.030 176.870 0.024 0.000 1.106 100 L CA -1.983 52.875 54.840 0.029 0.000 0.824 100 L CB 0.672 42.753 42.059 0.036 0.000 1.142 100 L HN -0.057 nan 8.230 nan 0.000 0.443 101 P HA 0.223 nan 4.420 nan 0.000 0.276 101 P C -1.343 175.967 177.300 0.016 0.000 1.235 101 P CA -0.161 62.949 63.100 0.016 0.000 0.772 101 P CB 1.050 32.757 31.700 0.013 0.000 0.871 102 V N 4.591 124.512 119.914 0.012 0.000 2.531 102 V HA 0.367 4.486 4.120 -0.000 0.000 0.301 102 V C -0.151 175.943 176.094 0.000 0.000 1.034 102 V CA -0.642 61.662 62.300 0.007 0.000 0.865 102 V CB 2.377 34.205 31.823 0.009 0.000 0.995 102 V HN 0.212 nan 8.190 nan 0.000 0.424 103 V N 3.866 123.774 119.914 -0.010 0.000 2.540 103 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 103 V C -0.108 175.952 176.094 -0.056 0.000 1.035 103 V CA -0.651 61.637 62.300 -0.019 0.000 0.873 103 V CB 1.923 33.740 31.823 -0.009 0.000 0.992 103 V HN 0.952 nan 8.190 nan 0.000 0.428 104 E N 3.486 123.647 120.200 -0.064 0.000 2.227 104 E HA 0.625 4.974 4.350 -0.000 0.000 0.282 104 E C -1.570 174.905 176.600 -0.208 0.000 1.015 104 E CA -0.338 55.983 56.400 -0.132 0.000 0.823 104 E CB 1.782 31.445 29.700 -0.062 0.000 1.081 104 E HN 0.476 nan 8.360 nan 0.000 0.396 105 V N 5.041 124.718 119.914 -0.396 0.000 2.735 105 V HA 0.352 4.471 4.120 -0.000 0.000 0.310 105 V C -0.789 174.911 176.094 -0.657 0.000 1.061 105 V CA -0.809 61.224 62.300 -0.445 0.000 0.913 105 V CB 1.971 33.428 31.823 -0.609 0.000 1.005 105 V HN 0.712 nan 8.190 nan 0.000 0.428 106 H N 4.081 123.088 119.070 -0.105 0.000 2.667 106 H HA 0.498 5.053 4.556 -0.001 0.000 0.353 106 H C 0.620 175.943 175.328 -0.008 0.000 1.072 106 H CA -0.500 55.526 56.048 -0.037 0.000 1.214 106 H CB 2.571 32.324 29.762 -0.015 0.000 1.600 106 H HN 0.487 nan 8.280 nan 0.000 0.527 107 I N 1.133 121.800 120.570 0.161 0.000 2.202 107 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 107 I C 1.330 177.490 176.117 0.072 0.000 1.091 107 I CA 0.952 62.344 61.300 0.152 0.000 1.368 107 I CB 0.092 38.258 38.000 0.277 0.000 1.058 107 I HN 0.415 nan 8.210 nan 0.000 0.410 108 S N 0.801 116.511 115.700 0.017 0.000 2.652 108 S HA 0.162 4.631 4.470 -0.000 0.000 0.270 108 S C 0.099 174.676 174.600 -0.038 0.000 1.243 108 S CA -0.736 57.405 58.200 -0.097 0.000 0.999 108 S CB 1.145 64.186 63.200 -0.266 0.000 0.973 108 S HN 0.210 nan 8.310 nan 0.000 0.544 109 N N 1.241 119.905 118.700 -0.059 0.000 2.521 109 N HA 0.146 4.885 4.740 -0.000 0.000 0.236 109 N C 1.074 176.510 175.510 -0.124 0.000 1.067 109 N CA -0.880 52.148 53.050 -0.037 0.000 0.939 109 N CB -0.307 38.179 38.487 -0.002 0.000 1.201 109 N HN 0.766 nan 8.380 nan 0.000 0.511 110 I N 0.167 120.593 120.570 -0.241 0.000 2.657 110 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 110 I C 0.844 176.734 176.117 -0.379 0.000 1.212 110 I CA 1.073 62.170 61.300 -0.338 0.000 1.453 110 I CB -0.294 37.427 38.000 -0.465 0.000 1.092 110 I HN 0.366 nan 8.210 nan 0.000 0.452 111 H N 1.392 120.350 119.070 -0.187 0.000 2.551 111 H HA 0.104 4.660 4.556 -0.000 0.000 0.266 111 H C 1.202 176.326 175.328 -0.341 0.000 0.977 111 H CA 0.723 56.532 56.048 -0.400 0.000 1.163 111 H CB 0.112 29.689 29.762 -0.307 0.000 1.381 111 H HN 0.650 nan 8.280 nan 0.000 0.581 112 Q N 0.252 120.004 119.800 -0.080 0.000 2.247 112 Q HA 0.166 4.505 4.340 -0.000 0.000 0.204 112 Q C 0.631 176.625 176.000 -0.010 0.000 0.872 112 Q CA -0.072 55.711 55.803 -0.033 0.000 0.951 112 Q CB 1.110 29.827 28.738 -0.035 0.000 1.099 112 Q HN 0.322 nan 8.270 nan 0.000 0.501 113 R N 0.366 120.864 120.500 -0.003 0.000 2.936 113 R HA 0.295 4.634 4.340 -0.000 0.000 0.218 113 R C -0.358 175.866 176.300 -0.126 0.000 1.528 113 R CA -0.883 55.169 56.100 -0.079 0.000 1.005 113 R CB 0.435 30.640 30.300 -0.157 0.000 2.099 113 R HN -0.006 nan 8.270 nan 0.000 0.527 114 E N 1.733 121.713 120.200 -0.367 0.000 2.442 114 E HA -0.033 4.316 4.350 -0.000 0.000 0.262 114 E C -1.889 174.193 176.600 -0.862 0.000 1.004 114 E CA -0.742 55.305 56.400 -0.588 0.000 0.928 114 E CB 0.201 29.345 29.700 -0.927 0.000 0.937 114 E HN 0.246 nan 8.360 nan 0.000 0.446 115 P HA -0.203 nan 4.420 nan 0.000 0.217 115 P C 0.709 177.581 177.300 -0.715 0.000 1.148 115 P CA 1.153 63.618 63.100 -1.058 0.000 0.828 115 P CB -0.031 31.398 31.700 -0.451 0.000 0.783 116 F N -1.029 118.707 119.950 -0.356 0.000 2.451 116 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 116 F C 1.702 177.259 175.800 -0.405 0.000 1.101 116 F CA 0.595 58.434 58.000 -0.268 0.000 1.436 116 F CB -1.261 37.634 39.000 -0.175 0.000 1.074 116 F HN -0.220 nan 8.300 nan 0.000 0.553 117 R N -0.242 119.752 120.500 -0.843 0.000 2.297 117 R HA 0.064 4.404 4.340 -0.000 0.000 0.197 117 R C 1.454 177.544 176.300 -0.351 0.000 0.943 117 R CA 0.584 56.132 56.100 -0.920 0.000 1.038 117 R CB -0.679 29.200 30.300 -0.701 0.000 0.957 117 R HN 0.542 nan 8.270 nan 0.000 0.484 118 H N -1.036 117.855 119.070 -0.298 0.000 2.491 118 H HA -0.043 4.512 4.556 -0.000 0.000 0.290 118 H C 0.603 175.923 175.328 -0.014 0.000 1.050 118 H CA 0.319 56.278 56.048 -0.148 0.000 1.309 118 H CB 0.189 29.929 29.762 -0.038 0.000 1.392 118 H HN 0.142 nan 8.280 nan 0.000 0.554 119 H N 0.375 119.478 119.070 0.054 0.000 2.492 119 H HA 0.332 4.887 4.556 -0.001 0.000 0.345 119 H C -1.043 174.345 175.328 0.101 0.000 1.136 119 H CA -0.372 55.700 56.048 0.040 0.000 1.202 119 H CB 2.093 31.830 29.762 -0.042 0.000 1.524 119 H HN 0.019 nan 8.280 nan 0.000 0.506 120 S N 4.151 119.368 115.700 -0.806 0.000 2.594 120 S HA 0.206 4.676 4.470 -0.000 0.000 0.296 120 S C 0.073 174.275 174.600 -0.664 0.000 1.124 120 S CA -0.630 57.255 58.200 -0.525 0.000 1.011 120 S CB 0.621 63.718 63.200 -0.172 0.000 1.016 120 S HN 0.639 nan 8.310 nan 0.000 0.485 121 Y N 3.113 123.265 120.300 -0.246 0.000 2.242 121 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 121 Y C 2.343 178.225 175.900 -0.030 0.000 1.137 121 Y CA 1.327 59.402 58.100 -0.042 0.000 1.181 121 Y CB -0.022 38.484 38.460 0.078 0.000 0.989 121 Y HN 0.594 nan 8.280 nan 0.000 0.527 122 V N -1.202 118.779 119.914 0.111 0.000 2.594 122 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 122 V C 2.070 178.194 176.094 0.050 0.000 1.069 122 V CA 1.936 64.282 62.300 0.078 0.000 1.082 122 V CB -0.644 31.213 31.823 0.056 0.000 0.680 122 V HN 0.334 nan 8.190 nan 0.000 0.469 123 S N -0.521 115.192 115.700 0.021 0.000 2.442 123 S HA -0.248 4.222 4.470 -0.000 0.000 0.236 123 S C 1.938 176.560 174.600 0.036 0.000 1.007 123 S CA 1.217 59.432 58.200 0.025 0.000 0.965 123 S CB -0.264 62.939 63.200 0.005 0.000 0.773 123 S HN 0.688 nan 8.310 nan 0.000 0.504 124 Q N 0.183 120.014 119.800 0.051 0.000 2.167 124 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 124 Q C 2.297 178.332 176.000 0.059 0.000 0.970 124 Q CA 1.106 56.950 55.803 0.069 0.000 0.855 124 Q CB -0.035 28.770 28.738 0.110 0.000 0.911 124 Q HN 0.272 nan 8.270 nan 0.000 0.438 125 R N 0.522 121.056 120.500 0.056 0.000 2.195 125 R HA 0.206 4.545 4.340 -0.000 0.000 0.197 125 R C -0.002 176.318 176.300 0.033 0.000 0.990 125 R CA 0.650 56.777 56.100 0.044 0.000 1.048 125 R CB -0.074 30.253 30.300 0.046 0.000 0.997 125 R HN 0.078 nan 8.270 nan 0.000 0.502 126 A N 1.337 124.175 122.820 0.030 0.000 2.531 126 A HA 0.050 4.370 4.320 -0.000 0.000 0.236 126 A C 0.223 177.818 177.584 0.019 0.000 1.062 126 A CA 0.253 52.302 52.037 0.021 0.000 0.760 126 A CB 0.140 19.150 19.000 0.017 0.000 0.995 126 A HN 0.491 nan 8.150 nan 0.000 0.501 127 D N 1.656 122.064 120.400 0.014 0.000 2.097 127 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 127 D C 0.996 177.302 176.300 0.010 0.000 0.984 127 D CA 1.992 55.998 54.000 0.011 0.000 0.826 127 D CB 0.056 40.861 40.800 0.008 0.000 0.973 127 D HN 0.679 nan 8.370 nan 0.000 0.460 128 G N -0.440 108.366 108.800 0.009 0.000 2.612 128 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 128 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 128 G C -1.374 173.535 174.900 0.016 0.000 1.336 128 G CA -0.382 44.724 45.100 0.011 0.000 0.953 128 G HN -0.031 nan 8.290 nan 0.000 0.482 129 V N 0.594 120.526 119.914 0.030 0.000 2.577 129 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 129 V C -0.561 175.573 176.094 0.067 0.000 1.042 129 V CA -0.701 61.630 62.300 0.051 0.000 0.872 129 V CB 1.745 33.617 31.823 0.081 0.000 0.998 129 V HN 0.608 nan 8.190 nan 0.000 0.423 130 V N 3.449 123.403 119.914 0.066 0.000 2.487 130 V HA 0.927 5.046 4.120 -0.000 0.000 0.298 130 V C 0.044 176.209 176.094 0.118 0.000 1.028 130 V CA -0.339 62.018 62.300 0.096 0.000 0.860 130 V CB 1.776 33.664 31.823 0.107 0.000 0.991 130 V HN 1.067 nan 8.190 nan 0.000 0.427 131 A N 2.974 125.881 122.820 0.145 0.000 2.422 131 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 131 A C 0.696 178.350 177.584 0.117 0.000 1.041 131 A CA 0.035 52.166 52.037 0.157 0.000 0.708 131 A CB 1.627 20.734 19.000 0.178 0.000 1.257 131 A HN 2.065 nan 8.150 nan 0.000 0.414 132 G N -0.141 108.712 108.800 0.089 0.000 2.143 132 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 132 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 132 G C 0.640 175.578 174.900 0.063 0.000 0.981 132 G CA 0.466 45.600 45.100 0.057 0.000 0.665 132 G HN 1.306 nan 8.290 nan 0.000 0.528 133 C N 1.539 120.887 119.300 0.080 0.000 2.435 133 C HA 0.610 5.070 4.460 -0.000 0.000 0.326 133 C C 2.012 177.013 174.990 0.019 0.000 1.328 133 C CA 0.210 59.274 59.018 0.076 0.000 1.741 133 C CB -1.558 26.270 27.740 0.145 0.000 1.998 133 C HN 1.858 nan 8.230 nan 0.000 0.585 134 G N 1.368 110.191 108.800 0.037 0.000 2.633 134 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.263 134 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.263 134 G C 0.793 175.743 174.900 0.083 0.000 1.310 134 G CA 0.455 45.586 45.100 0.052 0.000 0.914 134 G HN 1.046 nan 8.290 nan 0.000 0.569 135 V N -1.960 118.018 119.914 0.107 0.000 3.078 135 V HA -0.013 4.106 4.120 -0.000 0.000 0.265 135 V C 2.400 178.547 176.094 0.088 0.000 1.122 135 V CA 2.830 65.241 62.300 0.185 0.000 1.141 135 V CB -0.466 31.409 31.823 0.086 0.000 0.735 135 V HN 0.850 nan 8.190 nan 0.000 0.498 136 Q N 1.307 121.061 119.800 -0.077 0.000 2.291 136 Q HA -0.083 4.256 4.340 -0.000 0.000 0.206 136 Q C 2.151 177.824 176.000 -0.546 0.000 0.976 136 Q CA 1.713 57.333 55.803 -0.305 0.000 0.875 136 Q CB -0.553 27.964 28.738 -0.368 0.000 0.927 136 Q HN 0.732 nan 8.270 nan 0.000 0.450 137 G N -0.407 108.218 108.800 -0.292 0.000 2.450 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 137 G C 0.773 175.609 174.900 -0.107 0.000 1.130 137 G CA 0.760 45.739 45.100 -0.202 0.000 0.760 137 G HN 0.424 nan 8.290 nan 0.000 0.557 138 Y N 0.362 120.617 120.300 -0.075 0.000 2.207 138 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 138 Y C 2.986 178.890 175.900 0.007 0.000 1.156 138 Y CA 0.975 59.073 58.100 -0.003 0.000 1.182 138 Y CB -0.276 38.205 38.460 0.035 0.000 0.979 138 Y HN 0.076 nan 8.280 nan 0.000 0.521 139 V N -0.637 119.326 119.914 0.082 0.000 2.358 139 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 139 V C 2.069 178.285 176.094 0.203 0.000 1.047 139 V CA 1.618 63.970 62.300 0.085 0.000 1.035 139 V CB -0.836 30.982 31.823 -0.008 0.000 0.658 139 V HN 0.399 nan 8.190 nan 0.000 0.452 140 F N 1.023 121.017 119.950 0.072 0.000 2.120 140 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 140 F C 2.519 178.332 175.800 0.022 0.000 1.095 140 F CA 1.015 59.038 58.000 0.039 0.000 1.249 140 F CB -0.807 38.208 39.000 0.025 0.000 0.995 140 F HN 0.320 nan 8.300 nan 0.000 0.480 141 G N 0.003 108.926 108.800 0.204 0.000 2.418 141 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 141 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 141 G C 1.656 176.610 174.900 0.090 0.000 1.158 141 G CA 0.992 46.152 45.100 0.100 0.000 0.771 141 G HN 0.220 nan 8.290 nan 0.000 0.545 142 V N 0.465 120.450 119.914 0.117 0.000 2.407 142 V HA -0.138 3.981 4.120 -0.000 0.000 0.248 142 V C 2.680 178.796 176.094 0.037 0.000 1.055 142 V CA 2.275 64.630 62.300 0.093 0.000 1.049 142 V CB -0.283 31.617 31.823 0.129 0.000 0.662 142 V HN 0.397 nan 8.190 nan 0.000 0.455 143 E N -0.208 120.031 120.200 0.065 0.000 2.106 143 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 143 E C 2.282 178.848 176.600 -0.057 0.000 0.984 143 E CA 0.996 57.387 56.400 -0.016 0.000 0.806 143 E CB -0.129 29.635 29.700 0.107 0.000 0.750 143 E HN 0.438 nan 8.360 nan 0.000 0.458 144 R N 0.219 120.719 120.500 0.000 0.000 2.090 144 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 144 R C 1.867 178.148 176.300 -0.032 0.000 1.110 144 R CA 1.018 57.107 56.100 -0.018 0.000 0.973 144 R CB -0.316 29.985 30.300 0.002 0.000 0.869 144 R HN 0.139 nan 8.270 nan 0.000 0.440 145 I N 1.059 121.617 120.570 -0.019 0.000 2.286 145 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 145 I C 2.189 178.277 176.117 -0.048 0.000 1.115 145 I CA 1.586 62.876 61.300 -0.017 0.000 1.392 145 I CB -1.402 36.601 38.000 0.006 0.000 1.065 145 I HN 0.337 nan 8.210 nan 0.000 0.418 146 A N 0.719 123.474 122.820 -0.108 0.000 1.933 146 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 146 A C 2.504 180.007 177.584 -0.136 0.000 1.175 146 A CA 1.851 53.782 52.037 -0.177 0.000 0.628 146 A CB -0.579 18.136 19.000 -0.476 0.000 0.814 146 A HN 0.422 nan 8.150 nan 0.000 0.444 147 A N -0.887 121.861 122.820 -0.119 0.000 2.016 147 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 147 A C 2.065 179.627 177.584 -0.037 0.000 1.162 147 A CA 1.034 53.030 52.037 -0.069 0.000 0.662 147 A CB -0.322 18.644 19.000 -0.057 0.000 0.812 147 A HN 0.445 nan 8.150 nan 0.000 0.450 148 L N -1.289 119.916 121.223 -0.031 0.000 2.202 148 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 148 L C 2.960 179.825 176.870 -0.009 0.000 1.083 148 L CA 0.825 55.656 54.840 -0.015 0.000 0.790 148 L CB -0.358 41.695 42.059 -0.009 0.000 0.942 148 L HN 0.393 nan 8.230 nan 0.000 0.452 149 A N 0.399 123.212 122.820 -0.011 0.000 1.929 149 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 149 A C 1.634 179.218 177.584 0.000 0.000 1.176 149 A CA 0.912 52.948 52.037 -0.001 0.000 0.628 149 A CB -1.083 17.919 19.000 0.003 0.000 0.816 149 A HN 0.355 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.100 45.100 0.001 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925