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 2z69_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 E N 0.946 121.129 120.200 -0.028 0.000 2.160 2 E HA -0.095 4.259 4.350 0.007 0.000 0.195 2 E C 1.552 178.053 176.600 -0.165 0.000 0.991 2 E CA 1.813 58.165 56.400 -0.081 0.000 0.810 2 E CB -0.724 28.975 29.700 -0.001 0.000 0.742 2 E HN 1.195 nan 8.360 nan 0.000 0.466 3 F N 2.342 122.199 119.950 -0.154 0.000 2.236 3 F HA -0.234 4.297 4.527 0.007 0.000 0.302 3 F C 2.229 177.736 175.800 -0.489 0.000 1.073 3 F CA 1.364 59.160 58.000 -0.340 0.000 1.336 3 F CB -0.868 37.968 39.000 -0.275 0.000 1.040 3 F HN -0.025 nan 8.300 nan 0.000 0.507 4 Q N 1.154 120.295 119.800 -1.099 0.000 2.119 4 Q HA -0.058 4.286 4.340 0.007 0.000 0.201 4 Q C 2.353 178.149 176.000 -0.340 0.000 0.972 4 Q CA 1.723 57.095 55.803 -0.720 0.000 0.847 4 Q CB -0.759 27.546 28.738 -0.723 0.000 0.903 4 Q HN 0.478 nan 8.270 nan 0.000 0.433 5 R N 1.560 121.890 120.500 -0.283 0.000 2.082 5 R HA -0.083 4.261 4.340 0.007 0.000 0.234 5 R C 2.495 178.741 176.300 -0.089 0.000 1.136 5 R CA 1.868 57.879 56.100 -0.148 0.000 0.935 5 R CB -1.968 28.264 30.300 -0.114 0.000 0.842 5 R HN 0.358 nan 8.270 nan 0.000 0.430 6 V N 0.880 120.738 119.914 -0.093 0.000 2.392 6 V HA -0.325 3.799 4.120 0.007 0.000 0.249 6 V C 2.206 178.373 176.094 0.121 0.000 1.059 6 V CA 2.780 65.083 62.300 0.005 0.000 1.051 6 V CB -0.757 31.082 31.823 0.026 0.000 0.658 6 V HN 0.857 nan 8.190 nan 0.000 0.455 7 H N -0.804 118.308 119.070 0.069 0.000 2.363 7 H HA -0.108 4.453 4.556 0.008 0.000 0.301 7 H C 2.464 177.761 175.328 -0.052 0.000 1.074 7 H CA 1.408 57.502 56.048 0.077 0.000 1.354 7 H CB 0.025 29.857 29.762 0.117 0.000 1.397 7 H HN 0.427 nan 8.280 nan 0.000 0.516 8 Q N 0.822 120.638 119.800 0.027 0.000 2.077 8 Q HA -0.255 4.090 4.340 0.007 0.000 0.206 8 Q C 2.419 178.413 176.000 -0.010 0.000 0.989 8 Q CA 1.889 57.670 55.803 -0.037 0.000 0.853 8 Q CB -0.037 28.669 28.738 -0.054 0.000 0.907 8 Q HN 0.457 nan 8.270 nan 0.000 0.418 9 Q N 0.119 119.931 119.800 0.020 0.000 2.077 9 Q HA -0.209 4.136 4.340 0.007 0.000 0.206 9 Q C 2.041 178.078 176.000 0.062 0.000 0.989 9 Q CA 1.856 57.683 55.803 0.040 0.000 0.853 9 Q CB -0.196 28.570 28.738 0.046 0.000 0.907 9 Q HN 0.593 nan 8.270 nan 0.000 0.418 10 L N -2.077 119.196 121.223 0.083 0.000 2.179 10 L HA 0.000 4.345 4.340 0.007 0.000 0.208 10 L C 1.991 178.885 176.870 0.040 0.000 1.096 10 L CA 0.918 55.824 54.840 0.110 0.000 0.779 10 L CB -0.354 41.814 42.059 0.181 0.000 0.922 10 L HN 0.194 nan 8.230 nan 0.000 0.443 11 L N 0.056 121.206 121.223 -0.121 0.000 2.141 11 L HA -0.121 4.223 4.340 0.007 0.000 0.209 11 L C 2.684 179.539 176.870 -0.025 0.000 1.094 11 L CA 0.970 55.620 54.840 -0.316 0.000 0.763 11 L CB -0.415 41.277 42.059 -0.611 0.000 0.908 11 L HN 0.391 nan 8.230 nan 0.000 0.437 12 Q N 0.108 119.927 119.800 0.032 0.000 2.291 12 Q HA -0.139 4.206 4.340 0.007 0.000 0.205 12 Q C 2.259 178.349 176.000 0.149 0.000 0.970 12 Q CA 1.521 57.385 55.803 0.100 0.000 0.876 12 Q CB -0.011 28.763 28.738 0.060 0.000 0.935 12 Q HN 0.556 nan 8.270 nan 0.000 0.455 13 S N -1.185 114.611 115.700 0.160 0.000 2.406 13 S HA -0.103 4.371 4.470 0.007 0.000 0.228 13 S C 0.909 175.640 174.600 0.218 0.000 1.020 13 S CA 0.253 58.555 58.200 0.171 0.000 0.965 13 S CB -0.500 62.799 63.200 0.165 0.000 0.798 13 S HN 0.469 nan 8.310 nan 0.000 0.488 14 H N 2.574 121.768 119.070 0.206 0.000 2.722 14 H HA 0.104 4.664 4.556 0.007 0.000 0.328 14 H C 1.447 176.852 175.328 0.129 0.000 1.067 14 H CA 0.659 56.839 56.048 0.220 0.000 1.447 14 H CB 0.687 30.670 29.762 0.368 0.000 1.469 14 H HN 0.606 nan 8.280 nan 0.000 0.544 15 H N 3.180 122.185 119.070 -0.107 0.000 2.492 15 H HA -0.115 4.446 4.556 0.007 0.000 0.296 15 H C 1.570 176.939 175.328 0.069 0.000 1.095 15 H CA 1.535 57.573 56.048 -0.017 0.000 1.281 15 H CB -0.115 29.583 29.762 -0.107 0.000 1.374 15 H HN 0.520 nan 8.280 nan 0.000 0.545 16 L N -1.061 120.063 121.223 -0.165 0.000 2.313 16 L HA 0.023 4.367 4.340 0.007 0.000 0.214 16 L C 0.950 177.549 176.870 -0.452 0.000 1.119 16 L CA 0.733 55.351 54.840 -0.369 0.000 0.809 16 L CB -0.046 41.519 42.059 -0.824 0.000 0.933 16 L HN 0.317 nan 8.230 nan 0.000 0.449 17 F N -1.899 118.143 119.950 0.153 0.000 2.784 17 F HA 0.081 4.613 4.527 0.007 0.000 0.323 17 F C 2.161 178.000 175.800 0.066 0.000 1.085 17 F CA -0.107 57.945 58.000 0.086 0.000 1.196 17 F CB 0.055 39.043 39.000 -0.020 0.000 1.053 17 F HN -0.118 nan 8.300 nan 0.000 0.578 18 E N 2.842 123.177 120.200 0.224 0.000 2.049 18 E HA -0.168 4.186 4.350 0.007 0.000 0.198 18 E C -0.844 175.815 176.600 0.098 0.000 1.007 18 E CA 2.014 58.505 56.400 0.151 0.000 0.809 18 E CB -1.537 28.244 29.700 0.135 0.000 0.749 18 E HN 0.150 nan 8.360 nan 0.000 0.450 19 P HA 0.014 nan 4.420 nan 0.000 0.234 19 P C -0.222 177.095 177.300 0.028 0.000 1.167 19 P CA 0.509 63.633 63.100 0.041 0.000 0.763 19 P CB -0.061 31.654 31.700 0.025 0.000 0.835 20 L N 0.148 121.398 121.223 0.045 0.000 2.426 20 L HA 0.097 4.442 4.340 0.007 0.000 0.271 20 L C 1.123 178.011 176.870 0.029 0.000 1.169 20 L CA -0.397 54.462 54.840 0.031 0.000 0.836 20 L CB 0.244 42.341 42.059 0.064 0.000 1.112 20 L HN 0.034 nan 8.230 nan 0.000 0.465 21 S N 2.232 117.938 115.700 0.010 0.000 2.593 21 S HA 0.198 4.672 4.470 0.007 0.000 0.269 21 S C -1.803 172.800 174.600 0.006 0.000 1.334 21 S CA -1.165 57.038 58.200 0.006 0.000 1.015 21 S CB 0.931 64.129 63.200 -0.004 0.000 0.912 21 S HN 0.420 nan 8.310 nan 0.000 0.541 22 P HA -0.162 nan 4.420 nan 0.000 0.218 22 P C 1.557 178.846 177.300 -0.018 0.000 1.154 22 P CA 1.031 64.124 63.100 -0.011 0.000 0.872 22 P CB -0.247 31.444 31.700 -0.015 0.000 0.790 23 V N -0.504 119.400 119.914 -0.016 0.000 2.261 23 V HA -0.291 3.834 4.120 0.007 0.000 0.246 23 V C 2.507 178.592 176.094 -0.015 0.000 1.047 23 V CA 1.949 64.238 62.300 -0.018 0.000 1.015 23 V CB -1.477 30.336 31.823 -0.016 0.000 0.642 23 V HN 0.162 nan 8.190 nan 0.000 0.446 24 Q N -0.760 119.035 119.800 -0.010 0.000 2.124 24 Q HA -0.201 4.143 4.340 0.007 0.000 0.202 24 Q C 2.255 178.259 176.000 0.007 0.000 0.977 24 Q CA 1.511 57.311 55.803 -0.006 0.000 0.850 24 Q CB -0.306 28.423 28.738 -0.014 0.000 0.901 24 Q HN 0.472 nan 8.270 nan 0.000 0.429 25 L N 0.998 122.227 121.223 0.009 0.000 2.017 25 L HA -0.218 4.126 4.340 0.007 0.000 0.208 25 L C 2.346 179.202 176.870 -0.025 0.000 1.073 25 L CA 1.869 56.712 54.840 0.005 0.000 0.745 25 L CB -0.772 41.284 42.059 -0.004 0.000 0.894 25 L HN 0.245 nan 8.230 nan 0.000 0.432 26 Q N -0.593 119.187 119.800 -0.033 0.000 2.077 26 Q HA -0.305 4.040 4.340 0.007 0.000 0.206 26 Q C 2.208 178.195 176.000 -0.022 0.000 0.989 26 Q CA 2.337 58.113 55.803 -0.045 0.000 0.853 26 Q CB -0.172 28.535 28.738 -0.051 0.000 0.907 26 Q HN 0.687 nan 8.270 nan 0.000 0.418 27 E N -0.341 119.855 120.200 -0.007 0.000 2.106 27 E HA -0.198 4.156 4.350 0.007 0.000 0.192 27 E C 2.042 178.660 176.600 0.031 0.000 0.984 27 E CA 0.805 57.210 56.400 0.007 0.000 0.806 27 E CB -0.019 29.684 29.700 0.005 0.000 0.750 27 E HN 0.303 nan 8.360 nan 0.000 0.458 28 L N 0.794 122.045 121.223 0.048 0.000 2.027 28 L HA -0.126 4.218 4.340 0.007 0.000 0.206 28 L C 2.142 179.093 176.870 0.135 0.000 1.074 28 L CA 1.496 56.403 54.840 0.111 0.000 0.745 28 L CB -0.547 41.584 42.059 0.119 0.000 0.898 28 L HN 0.218 nan 8.230 nan 0.000 0.433 29 L N -0.518 120.734 121.223 0.048 0.000 2.043 29 L HA -0.253 4.091 4.340 0.007 0.000 0.212 29 L C 2.633 179.483 176.870 -0.032 0.000 1.075 29 L CA 1.383 56.190 54.840 -0.055 0.000 0.752 29 L CB -0.872 41.116 42.059 -0.118 0.000 0.891 29 L HN 0.399 nan 8.230 nan 0.000 0.432 30 A N -1.568 121.256 122.820 0.007 0.000 1.978 30 A HA -0.224 4.100 4.320 0.007 0.000 0.220 30 A C 2.452 180.045 177.584 0.016 0.000 1.170 30 A CA 2.127 54.179 52.037 0.025 0.000 0.636 30 A CB -0.498 18.514 19.000 0.020 0.000 0.810 30 A HN 0.353 nan 8.150 nan 0.000 0.448 31 S N -0.409 115.301 115.700 0.016 0.000 2.575 31 S HA 0.135 4.609 4.470 0.007 0.000 0.215 31 S C 0.997 175.580 174.600 -0.028 0.000 0.966 31 S CA 0.543 58.748 58.200 0.009 0.000 0.911 31 S CB -0.638 62.581 63.200 0.031 0.000 0.780 31 S HN 0.756 nan 8.310 nan 0.000 0.514 32 S N 1.042 116.694 115.700 -0.081 0.000 2.614 32 S HA 0.414 4.888 4.470 0.007 0.000 0.265 32 S C -0.747 173.756 174.600 -0.161 0.000 1.303 32 S CA -0.622 57.436 58.200 -0.237 0.000 1.000 32 S CB 0.660 63.510 63.200 -0.584 0.000 0.935 32 S HN 0.248 nan 8.310 nan 0.000 0.551 33 D N 0.775 121.071 120.400 -0.173 0.000 2.248 33 D HA 0.392 5.036 4.640 0.007 0.000 0.246 33 D C -0.659 175.630 176.300 -0.019 0.000 1.027 33 D CA -0.464 53.494 54.000 -0.070 0.000 0.853 33 D CB 1.688 42.459 40.800 -0.049 0.000 1.243 33 D HN 0.457 nan 8.370 nan 0.000 0.462 34 L N 2.059 123.297 121.223 0.025 0.000 2.331 34 L HA 0.311 4.655 4.340 0.007 0.000 0.278 34 L C -0.996 175.864 176.870 -0.017 0.000 1.106 34 L CA -0.155 54.691 54.840 0.010 0.000 0.824 34 L CB 1.150 43.207 42.059 -0.003 0.000 1.142 34 L HN 0.107 nan 8.230 nan 0.000 0.443 35 V N 5.288 125.182 119.914 -0.032 0.000 2.531 35 V HA 0.538 4.662 4.120 0.007 0.000 0.301 35 V C -0.570 175.505 176.094 -0.030 0.000 1.034 35 V CA -0.852 61.452 62.300 0.007 0.000 0.865 35 V CB 1.781 33.661 31.823 0.094 0.000 0.995 35 V HN 0.775 nan 8.190 nan 0.000 0.424 36 N N 5.169 123.854 118.700 -0.026 0.000 2.342 36 N HA 0.740 5.484 4.740 0.007 0.000 0.293 36 N C -1.254 174.234 175.510 -0.038 0.000 1.026 36 N CA -0.368 52.657 53.050 -0.042 0.000 0.857 36 N CB 2.746 41.209 38.487 -0.040 0.000 1.256 36 N HN 0.501 nan 8.380 nan 0.000 0.484 37 L N 1.086 122.278 121.223 -0.052 0.000 2.431 37 L HA 0.400 4.744 4.340 0.007 0.000 0.266 37 L C -0.408 176.419 176.870 -0.072 0.000 0.978 37 L CA -0.956 53.846 54.840 -0.063 0.000 0.822 37 L CB 2.294 44.304 42.059 -0.081 0.000 1.310 37 L HN 0.249 nan 8.230 nan 0.000 0.409 38 D N 1.692 122.048 120.400 -0.074 0.000 2.354 38 D HA 0.102 4.747 4.640 0.007 0.000 0.247 38 D C -0.060 176.177 176.300 -0.106 0.000 1.138 38 D CA -0.321 53.632 54.000 -0.078 0.000 0.958 38 D CB 1.208 41.968 40.800 -0.066 0.000 1.144 38 D HN 0.290 nan 8.370 nan 0.000 0.458 39 K N 0.156 120.496 120.400 -0.100 0.000 2.472 39 K HA 0.145 4.470 4.320 0.007 0.000 0.280 39 K C 0.798 177.310 176.600 -0.146 0.000 1.028 39 K CA 0.817 57.033 56.287 -0.118 0.000 1.045 39 K CB -0.019 32.425 32.500 -0.093 0.000 0.902 39 K HN 0.609 nan 8.250 nan 0.000 0.478 40 G N 1.899 110.579 108.800 -0.201 0.000 2.194 40 G HA2 -0.261 3.703 3.960 0.007 0.000 0.236 40 G HA3 -0.261 3.703 3.960 0.007 0.000 0.236 40 G C 0.051 174.697 174.900 -0.423 0.000 0.987 40 G CA 0.058 44.997 45.100 -0.268 0.000 0.635 40 G HN 0.938 nan 8.290 nan 0.000 0.520 41 A N -0.274 122.345 122.820 -0.336 0.000 2.302 41 A HA 0.735 5.060 4.320 0.007 0.000 0.285 41 A C -0.180 177.138 177.584 -0.444 0.000 1.105 41 A CA -0.408 51.435 52.037 -0.324 0.000 0.816 41 A CB 0.421 19.332 19.000 -0.147 0.000 1.067 41 A HN 0.610 nan 8.150 nan 0.000 0.489 42 Y N 1.347 121.593 120.300 -0.091 0.000 2.316 42 Y HA 0.278 4.832 4.550 0.006 0.000 0.331 42 Y C 1.429 177.217 175.900 -0.187 0.000 1.083 42 Y CA -0.152 57.858 58.100 -0.149 0.000 1.206 42 Y CB 1.225 39.616 38.460 -0.116 0.000 1.195 42 Y HN 0.347 nan 8.280 nan 0.000 0.497 43 V N 3.127 122.925 119.914 -0.194 0.000 2.346 43 V HA -0.093 4.031 4.120 0.007 0.000 0.244 43 V C -0.063 175.922 176.094 -0.181 0.000 1.037 43 V CA 1.155 63.277 62.300 -0.297 0.000 1.029 43 V CB -0.608 30.899 31.823 -0.526 0.000 0.663 43 V HN 0.686 nan 8.190 nan 0.000 0.454 44 F N -1.868 117.956 119.950 -0.209 0.000 2.713 44 F HA 0.782 5.312 4.527 0.006 0.000 0.311 44 F C -0.676 174.989 175.800 -0.227 0.000 1.141 44 F CA -1.760 56.081 58.000 -0.264 0.000 0.939 44 F CB 1.190 39.781 39.000 -0.681 0.000 1.325 44 F HN -0.312 nan 8.300 nan 0.000 0.453 45 R N 1.004 121.555 120.500 0.085 0.000 2.664 45 R HA 0.363 4.707 4.340 0.007 0.000 0.286 45 R C -0.931 175.428 176.300 0.100 0.000 0.967 45 R CA -1.133 54.937 56.100 -0.051 0.000 0.933 45 R CB 1.936 32.128 30.300 -0.180 0.000 1.146 45 R HN 0.831 nan 8.270 nan 0.000 0.468 46 Q N 0.769 120.586 119.800 0.027 0.000 2.286 46 Q HA 0.094 4.438 4.340 0.007 0.000 0.290 46 Q C 0.562 176.604 176.000 0.070 0.000 1.049 46 Q CA 1.542 57.395 55.803 0.084 0.000 0.923 46 Q CB 0.412 29.155 28.738 0.009 0.000 1.183 46 Q HN 0.878 nan 8.270 nan 0.000 0.383 47 G N 2.877 111.734 108.800 0.095 0.000 2.195 47 G HA2 -0.253 3.711 3.960 0.007 0.000 0.246 47 G HA3 -0.253 3.711 3.960 0.007 0.000 0.246 47 G C -0.222 174.706 174.900 0.046 0.000 0.984 47 G CA 0.182 45.309 45.100 0.045 0.000 0.633 47 G HN 0.650 nan 8.290 nan 0.000 0.525 48 E N 1.380 121.647 120.200 0.112 0.000 2.349 48 E HA 0.383 4.737 4.350 0.007 0.000 0.265 48 E C -2.358 174.253 176.600 0.019 0.000 1.064 48 E CA -1.886 54.582 56.400 0.113 0.000 0.886 48 E CB 0.850 30.682 29.700 0.220 0.000 1.036 48 E HN 0.094 nan 8.360 nan 0.000 0.413 49 P HA -0.050 nan 4.420 nan 0.000 0.263 49 P C -1.339 175.567 177.300 -0.656 0.000 1.195 49 P CA 0.302 63.178 63.100 -0.373 0.000 0.762 49 P CB 0.500 32.000 31.700 -0.334 0.000 0.799 50 A N 3.812 126.083 122.820 -0.916 0.000 2.478 50 A HA 0.249 4.573 4.320 0.007 0.000 0.327 50 A C 0.250 177.409 177.584 -0.708 0.000 1.431 50 A CA -0.085 51.156 52.037 -1.326 0.000 1.014 50 A CB -0.492 17.635 19.000 -1.454 0.000 1.143 50 A HN 0.568 nan 8.150 nan 0.000 0.532 51 H N 1.045 119.986 119.070 -0.215 0.000 2.755 51 H HA 0.478 5.039 4.556 0.008 0.000 0.273 51 H C 0.470 175.795 175.328 -0.005 0.000 1.055 51 H CA 0.837 56.838 56.048 -0.079 0.000 1.191 51 H CB 0.822 30.568 29.762 -0.027 0.000 1.536 51 H HN 0.741 nan 8.280 nan 0.000 0.529 52 A N 0.785 123.692 122.820 0.146 0.000 2.572 52 A HA 0.550 4.875 4.320 0.007 0.000 0.295 52 A C -1.092 176.578 177.584 0.143 0.000 1.072 52 A CA -0.747 51.334 52.037 0.072 0.000 0.691 52 A CB 1.367 20.305 19.000 -0.103 0.000 1.291 52 A HN 0.105 nan 8.150 nan 0.000 0.404 53 F N -0.790 119.086 119.950 -0.123 0.000 2.613 53 F HA 0.937 5.469 4.527 0.007 0.000 0.342 53 F C -1.302 174.280 175.800 -0.363 0.000 1.066 53 F CA -1.667 56.286 58.000 -0.078 0.000 1.002 53 F CB 0.775 39.767 39.000 -0.012 0.000 1.319 53 F HN 0.446 nan 8.300 nan 0.000 0.495 54 Y N 0.114 120.328 120.300 -0.144 0.000 2.462 54 Y HA 0.433 4.987 4.550 0.007 0.000 0.346 54 Y C -1.357 174.504 175.900 -0.064 0.000 0.976 54 Y CA -1.175 56.722 58.100 -0.339 0.000 1.044 54 Y CB 1.751 39.680 38.460 -0.885 0.000 1.230 54 Y HN 0.713 nan 8.280 nan 0.000 0.455 55 Y N 3.695 124.083 120.300 0.148 0.000 2.331 55 Y HA 0.562 5.117 4.550 0.007 0.000 0.338 55 Y C -1.219 174.771 175.900 0.151 0.000 0.992 55 Y CA -1.192 57.045 58.100 0.228 0.000 1.121 55 Y CB 1.020 39.712 38.460 0.386 0.000 1.184 55 Y HN 0.607 nan 8.280 nan 0.000 0.469 56 L N 8.361 129.397 121.223 -0.313 0.000 2.312 56 L HA 0.313 4.657 4.340 0.007 0.000 0.287 56 L C 0.080 176.705 176.870 -0.407 0.000 1.091 56 L CA 0.467 55.199 54.840 -0.181 0.000 0.846 56 L CB -0.105 41.972 42.059 0.029 0.000 1.219 56 L HN 0.884 nan 8.230 nan 0.000 0.439 57 I N 1.864 122.299 120.570 -0.226 0.000 2.163 57 I HA -0.084 4.090 4.170 0.007 0.000 0.240 57 I C 0.772 176.831 176.117 -0.097 0.000 1.081 57 I CA 1.096 62.320 61.300 -0.127 0.000 1.353 57 I CB -0.229 37.635 38.000 -0.228 0.000 1.054 57 I HN 0.770 nan 8.210 nan 0.000 0.407 58 S N -0.563 115.078 115.700 -0.098 0.000 2.541 58 S HA 0.787 5.262 4.470 0.007 0.000 0.271 58 S C -0.319 174.243 174.600 -0.064 0.000 1.133 58 S CA -0.159 58.003 58.200 -0.064 0.000 0.876 58 S CB 1.992 65.160 63.200 -0.054 0.000 1.105 58 S HN 0.705 nan 8.310 nan 0.000 0.470 59 G N -0.076 108.692 108.800 -0.053 0.000 2.416 59 G HA2 0.218 4.182 3.960 0.007 0.000 0.203 59 G HA3 0.218 4.182 3.960 0.007 0.000 0.203 59 G C -0.548 174.316 174.900 -0.061 0.000 1.227 59 G CA -0.184 44.881 45.100 -0.058 0.000 1.041 59 G HN 2.194 nan 8.290 nan 0.000 0.546 60 C N -0.972 118.280 119.300 -0.080 0.000 3.094 60 C HA 0.631 5.095 4.460 0.007 0.000 0.414 60 C C -0.853 174.048 174.990 -0.148 0.000 0.993 60 C CA 0.137 59.097 59.018 -0.097 0.000 1.217 60 C CB 0.679 28.371 27.740 -0.080 0.000 1.603 60 C HN 1.398 nan 8.230 nan 0.000 0.564 61 V N 6.549 126.335 119.914 -0.213 0.000 2.588 61 V HA 0.596 4.720 4.120 0.007 0.000 0.304 61 V C -0.291 175.612 176.094 -0.318 0.000 1.042 61 V CA -0.456 61.641 62.300 -0.338 0.000 0.877 61 V CB 2.145 33.604 31.823 -0.606 0.000 0.996 61 V HN 0.892 nan 8.190 nan 0.000 0.425 62 K N 5.309 125.567 120.400 -0.236 0.000 2.123 62 K HA 0.819 5.144 4.320 0.007 0.000 0.259 62 K C -1.249 175.287 176.600 -0.107 0.000 0.960 62 K CA -0.642 55.564 56.287 -0.134 0.000 0.872 62 K CB 2.182 34.650 32.500 -0.054 0.000 1.079 62 K HN 0.521 nan 8.250 nan 0.000 0.440 63 I N 3.554 124.094 120.570 -0.050 0.000 2.436 63 I HA 0.398 4.572 4.170 0.007 0.000 0.289 63 I C -1.303 174.874 176.117 0.100 0.000 1.010 63 I CA -1.101 60.163 61.300 -0.061 0.000 1.098 63 I CB 1.225 39.172 38.000 -0.088 0.000 1.266 63 I HN 0.809 nan 8.210 nan 0.000 0.434 64 Y N 3.505 123.790 120.300 -0.025 0.000 2.609 64 Y HA 0.736 5.289 4.550 0.005 0.000 0.336 64 Y C -1.362 174.556 175.900 0.030 0.000 1.129 64 Y CA -1.522 56.579 58.100 0.003 0.000 1.040 64 Y CB 1.186 39.640 38.460 -0.010 0.000 1.310 64 Y HN 0.390 nan 8.280 nan 0.000 0.460 65 R N 1.871 122.463 120.500 0.153 0.000 2.393 65 R HA 0.792 5.136 4.340 0.007 0.000 0.310 65 R C -0.527 175.899 176.300 0.209 0.000 0.968 65 R CA -0.599 55.559 56.100 0.097 0.000 0.867 65 R CB 1.537 31.881 30.300 0.072 0.000 1.124 65 R HN 0.871 nan 8.270 nan 0.000 0.450 66 L N 1.293 122.629 121.223 0.188 0.000 2.305 66 L HA 0.507 4.852 4.340 0.007 0.000 0.281 66 L C 0.880 177.807 176.870 0.094 0.000 1.085 66 L CA -0.608 54.338 54.840 0.177 0.000 0.813 66 L CB 0.619 42.786 42.059 0.180 0.000 1.157 66 L HN 0.906 nan 8.230 nan 0.000 0.436 67 T N 0.202 114.801 114.554 0.075 0.000 2.902 67 T HA 0.510 4.864 4.350 0.007 0.000 0.280 67 T C -1.232 173.491 174.700 0.038 0.000 0.992 67 T CA -1.123 61.007 62.100 0.050 0.000 1.015 67 T CB 0.860 69.753 68.868 0.041 0.000 1.044 67 T HN 0.561 nan 8.240 nan 0.000 0.520 68 P HA -0.045 nan 4.420 nan 0.000 0.222 68 P C 0.890 178.201 177.300 0.019 0.000 1.142 68 P CA 0.935 64.048 63.100 0.022 0.000 0.788 68 P CB 0.140 31.851 31.700 0.019 0.000 0.767 69 E N -2.023 118.189 120.200 0.020 0.000 2.501 69 E HA 0.175 4.530 4.350 0.007 0.000 0.201 69 E C 1.061 177.671 176.600 0.015 0.000 1.016 69 E CA 0.383 56.792 56.400 0.015 0.000 0.920 69 E CB 0.101 29.808 29.700 0.012 0.000 1.023 69 E HN 0.172 nan 8.360 nan 0.000 0.474 70 G N 0.004 108.817 108.800 0.022 0.000 2.232 70 G HA2 -0.314 3.650 3.960 0.007 0.000 0.226 70 G HA3 -0.314 3.650 3.960 0.007 0.000 0.226 70 G C 0.439 175.353 174.900 0.023 0.000 0.996 70 G CA 0.306 45.420 45.100 0.023 0.000 0.626 70 G HN 0.517 nan 8.290 nan 0.000 0.509 71 Q N 0.734 120.545 119.800 0.020 0.000 2.259 71 Q HA 0.686 5.031 4.340 0.007 0.000 0.246 71 Q C 0.112 176.127 176.000 0.026 0.000 0.920 71 Q CA 0.299 56.106 55.803 0.007 0.000 0.895 71 Q CB 0.208 28.947 28.738 0.002 0.000 1.220 71 Q HN 0.720 nan 8.270 nan 0.000 0.439 72 E N 1.137 121.329 120.200 -0.013 0.000 2.259 72 E HA 0.270 4.625 4.350 0.007 0.000 0.281 72 E C -0.601 176.026 176.600 0.045 0.000 1.037 72 E CA -0.339 56.069 56.400 0.013 0.000 0.854 72 E CB 0.957 30.523 29.700 -0.224 0.000 1.051 72 E HN 0.567 nan 8.360 nan 0.000 0.409 73 K N 4.744 125.209 120.400 0.108 0.000 2.248 73 K HA 0.193 4.518 4.320 0.007 0.000 0.281 73 K C -0.603 176.071 176.600 0.123 0.000 1.054 73 K CA -0.525 55.814 56.287 0.087 0.000 0.903 73 K CB 0.539 33.084 32.500 0.074 0.000 1.077 73 K HN 0.404 nan 8.250 nan 0.000 0.474 74 I N 6.460 127.079 120.570 0.083 0.000 2.395 74 I HA 0.030 4.204 4.170 0.007 0.000 0.289 74 I C 0.786 176.949 176.117 0.077 0.000 1.023 74 I CA -0.309 61.047 61.300 0.094 0.000 1.350 74 I CB 1.033 39.056 38.000 0.038 0.000 1.409 74 I HN 0.790 nan 8.210 nan 0.000 0.507 75 L N 5.145 126.420 121.223 0.086 0.000 2.189 75 L HA 0.118 4.462 4.340 0.007 0.000 0.199 75 L C 0.746 177.649 176.870 0.054 0.000 1.074 75 L CA 1.191 56.073 54.840 0.071 0.000 0.783 75 L CB -0.056 42.053 42.059 0.084 0.000 0.955 75 L HN 0.745 nan 8.230 nan 0.000 0.460 76 E N -2.165 118.058 120.200 0.039 0.000 2.401 76 E HA 0.482 4.837 4.350 0.007 0.000 0.280 76 E C -1.557 175.031 176.600 -0.021 0.000 1.039 76 E CA -0.789 55.623 56.400 0.019 0.000 0.814 76 E CB 1.991 31.715 29.700 0.039 0.000 1.275 76 E HN -0.281 nan 8.360 nan 0.000 0.448 77 V N 1.373 121.271 119.914 -0.027 0.000 2.409 77 V HA 0.380 4.505 4.120 0.007 0.000 0.291 77 V C -0.445 175.615 176.094 -0.057 0.000 1.020 77 V CA -0.489 61.774 62.300 -0.062 0.000 0.848 77 V CB 1.585 33.380 31.823 -0.047 0.000 0.990 77 V HN 0.748 nan 8.190 nan 0.000 0.430 78 T N 5.021 119.508 114.554 -0.112 0.000 2.767 78 T HA 0.382 4.736 4.350 0.007 0.000 0.288 78 T C 0.051 174.726 174.700 -0.042 0.000 0.963 78 T CA -0.523 61.542 62.100 -0.058 0.000 1.019 78 T CB 0.522 69.329 68.868 -0.102 0.000 0.923 78 T HN 0.588 nan 8.240 nan 0.000 0.468 79 N N 2.515 121.219 118.700 0.007 0.000 2.476 79 N HA 0.173 4.918 4.740 0.007 0.000 0.275 79 N C 0.390 175.901 175.510 0.002 0.000 1.190 79 N CA -0.673 52.378 53.050 0.001 0.000 0.977 79 N CB 0.968 39.465 38.487 0.018 0.000 1.200 79 N HN 0.729 nan 8.380 nan 0.000 0.515 80 E N 0.129 120.318 120.200 -0.019 0.000 2.458 80 E HA -0.040 4.315 4.350 0.007 0.000 0.264 80 E C -0.534 176.036 176.600 -0.050 0.000 1.097 80 E CA -0.074 56.295 56.400 -0.052 0.000 0.973 80 E CB 0.483 30.160 29.700 -0.039 0.000 0.963 80 E HN 0.451 nan 8.360 nan 0.000 0.451 81 R N 0.318 120.712 120.500 -0.176 0.000 3.651 81 R HA -0.141 4.203 4.340 0.007 0.000 0.292 81 R C -0.681 175.630 176.300 0.019 0.000 1.161 81 R CA 0.735 56.766 56.100 -0.116 0.000 0.787 81 R CB -1.888 28.503 30.300 0.152 0.000 1.249 81 R HN 0.636 nan 8.270 nan 0.000 0.476 82 N N -0.083 118.557 118.700 -0.100 0.000 2.405 82 N HA 0.352 5.097 4.740 0.007 0.000 0.285 82 N C -0.136 175.464 175.510 0.149 0.000 1.262 82 N CA -0.242 52.918 53.050 0.184 0.000 0.773 82 N CB 2.077 40.694 38.487 0.216 0.000 1.490 82 N HN 0.119 nan 8.380 nan 0.000 0.486 83 T N -1.503 113.251 114.554 0.335 0.000 2.952 83 T HA 0.823 5.177 4.350 0.007 0.000 0.286 83 T C -0.402 174.585 174.700 0.478 0.000 1.024 83 T CA -0.592 61.711 62.100 0.339 0.000 1.029 83 T CB 0.875 69.909 68.868 0.276 0.000 1.094 83 T HN 0.440 nan 8.240 nan 0.000 0.515 84 F N -2.075 118.101 119.950 0.377 0.000 2.668 84 F HA 0.743 5.274 4.527 0.007 0.000 0.309 84 F C 0.466 176.549 175.800 0.472 0.000 1.117 84 F CA -0.892 57.318 58.000 0.350 0.000 0.951 84 F CB 1.067 40.226 39.000 0.265 0.000 1.323 84 F HN 1.079 nan 8.300 nan 0.000 0.451 85 A N 0.079 123.253 122.820 0.590 0.000 3.201 85 A HA -0.260 4.064 4.320 0.007 0.000 0.260 85 A C 1.603 179.356 177.584 0.281 0.000 1.222 85 A CA 1.365 53.694 52.037 0.487 0.000 1.124 85 A CB -2.400 16.978 19.000 0.630 0.000 1.155 85 A HN 1.086 nan 8.150 nan 0.000 0.924 86 E N 0.091 120.375 120.200 0.139 0.000 2.204 86 E HA 0.054 4.409 4.350 0.007 0.000 0.194 86 E C 1.755 178.340 176.600 -0.025 0.000 0.989 86 E CA 1.238 57.508 56.400 -0.216 0.000 0.824 86 E CB -0.798 28.608 29.700 -0.489 0.000 0.756 86 E HN 1.442 nan 8.360 nan 0.000 0.477 87 A N 1.295 124.179 122.820 0.107 0.000 2.131 87 A HA -0.090 4.234 4.320 0.007 0.000 0.220 87 A C 2.163 179.823 177.584 0.128 0.000 1.158 87 A CA 1.192 53.329 52.037 0.167 0.000 0.665 87 A CB -0.436 18.652 19.000 0.146 0.000 0.795 87 A HN 0.139 nan 8.150 nan 0.000 0.460 88 M N -1.397 118.234 119.600 0.051 0.000 2.319 88 M HA 0.038 4.523 4.480 0.007 0.000 0.265 88 M C 2.071 178.297 176.300 -0.123 0.000 1.068 88 M CA 1.139 56.419 55.300 -0.034 0.000 1.118 88 M CB -1.022 31.526 32.600 -0.087 0.000 1.395 88 M HN 0.477 nan 8.290 nan 0.000 0.435 89 M N -1.257 118.211 119.600 -0.220 0.000 2.358 89 M HA -0.156 4.328 4.480 0.007 0.000 0.264 89 M C 0.220 176.122 176.300 -0.663 0.000 1.064 89 M CA 1.411 56.406 55.300 -0.509 0.000 1.093 89 M CB -0.059 32.023 32.600 -0.863 0.000 1.401 89 M HN 0.054 nan 8.290 nan 0.000 0.440 90 F N -1.053 118.881 119.950 -0.026 0.000 2.850 90 F HA 0.411 4.942 4.527 0.006 0.000 0.329 90 F C -0.163 175.628 175.800 -0.014 0.000 1.182 90 F CA -0.375 57.614 58.000 -0.017 0.000 1.270 90 F CB 0.095 39.085 39.000 -0.017 0.000 0.979 90 F HN -0.097 nan 8.300 nan 0.000 0.506 91 M N 0.106 119.745 119.600 0.065 0.000 2.465 91 M HA 0.318 4.803 4.480 0.007 0.000 0.316 91 M C -0.566 175.734 176.300 -0.001 0.000 1.121 91 M CA -0.617 54.706 55.300 0.038 0.000 0.934 91 M CB 1.719 34.330 32.600 0.019 0.000 1.692 91 M HN -0.151 nan 8.290 nan 0.000 0.444 92 D N 1.932 122.336 120.400 0.006 0.000 3.085 92 D HA 0.158 4.803 4.640 0.007 0.000 0.243 92 D C -0.610 175.677 176.300 -0.021 0.000 1.232 92 D CA 0.465 54.461 54.000 -0.008 0.000 0.913 92 D CB 0.212 41.014 40.800 0.003 0.000 1.108 92 D HN 0.364 nan 8.370 nan 0.000 0.468 93 T N 0.393 114.923 114.554 -0.041 0.000 2.881 93 T HA 0.286 4.640 4.350 0.007 0.000 0.290 93 T C -1.650 172.990 174.700 -0.099 0.000 1.000 93 T CA -1.492 60.575 62.100 -0.055 0.000 0.978 93 T CB 1.945 70.787 68.868 -0.043 0.000 0.997 93 T HN -0.068 nan 8.240 nan 0.000 0.443 94 P HA 0.013 nan 4.420 nan 0.000 0.217 94 P C -0.153 177.006 177.300 -0.235 0.000 1.151 94 P CA 0.695 63.714 63.100 -0.136 0.000 0.828 94 P CB 0.308 31.956 31.700 -0.087 0.000 0.788 95 N N -1.389 117.192 118.700 -0.199 0.000 2.319 95 N HA 0.245 4.989 4.740 0.007 0.000 0.305 95 N C -0.933 174.447 175.510 -0.217 0.000 1.103 95 N CA -0.820 52.097 53.050 -0.222 0.000 0.815 95 N CB 0.647 39.079 38.487 -0.091 0.000 1.288 95 N HN -0.161 nan 8.380 nan 0.000 0.493 96 Y N 0.686 120.904 120.300 -0.138 0.000 2.881 96 Y HA -0.099 4.454 4.550 0.006 0.000 0.335 96 Y C 1.632 177.518 175.900 -0.024 0.000 1.263 96 Y CA -0.191 57.833 58.100 -0.126 0.000 1.572 96 Y CB 0.203 38.561 38.460 -0.170 0.000 1.237 96 Y HN 0.364 nan 8.280 nan 0.000 0.568 97 V N 0.107 120.116 119.914 0.158 0.000 3.633 97 V HA 0.611 4.736 4.120 0.007 0.000 0.283 97 V C 0.689 176.857 176.094 0.124 0.000 1.305 97 V CA 0.508 62.874 62.300 0.110 0.000 1.153 97 V CB -1.105 30.767 31.823 0.081 0.000 0.950 97 V HN 0.749 nan 8.190 nan 0.000 0.432 98 A N -0.798 122.134 122.820 0.187 0.000 2.581 98 A HA 0.786 5.110 4.320 0.007 0.000 0.290 98 A C -0.392 177.249 177.584 0.096 0.000 1.119 98 A CA -0.365 51.729 52.037 0.095 0.000 0.670 98 A CB 1.186 20.246 19.000 0.099 0.000 1.280 98 A HN 0.161 nan 8.150 nan 0.000 0.425 99 T N 0.842 115.238 114.554 -0.264 0.000 2.895 99 T HA 0.710 5.064 4.350 0.007 0.000 0.283 99 T C -0.194 174.124 174.700 -0.637 0.000 1.014 99 T CA 0.310 62.136 62.100 -0.457 0.000 1.037 99 T CB 1.550 69.974 68.868 -0.740 0.000 1.006 99 T HN 1.545 nan 8.240 nan 0.000 0.468 100 A N 2.711 125.034 122.820 -0.828 0.000 2.330 100 A HA 0.727 5.051 4.320 0.007 0.000 0.313 100 A C -0.643 176.660 177.584 -0.469 0.000 1.124 100 A CA -0.664 50.885 52.037 -0.814 0.000 0.774 100 A CB 1.269 19.424 19.000 -1.408 0.000 1.198 100 A HN 0.727 nan 8.150 nan 0.000 0.465 101 Q N 1.821 121.451 119.800 -0.283 0.000 2.347 101 Q HA 0.652 4.996 4.340 0.007 0.000 0.271 101 Q C -0.575 175.265 176.000 -0.267 0.000 1.064 101 Q CA -0.757 54.894 55.803 -0.253 0.000 0.800 101 Q CB 2.067 30.727 28.738 -0.130 0.000 1.304 101 Q HN 1.069 nan 8.270 nan 0.000 0.438 102 A N 2.505 125.160 122.820 -0.275 0.000 2.450 102 A HA 0.291 4.615 4.320 0.007 0.000 0.255 102 A C 0.774 178.245 177.584 -0.190 0.000 1.096 102 A CA 0.005 51.914 52.037 -0.214 0.000 0.778 102 A CB 0.284 19.176 19.000 -0.180 0.000 1.031 102 A HN 0.831 nan 8.150 nan 0.000 0.494 103 V N 1.593 121.413 119.914 -0.156 0.000 3.650 103 V HA 0.353 4.478 4.120 0.007 0.000 0.271 103 V C 0.488 176.518 176.094 -0.108 0.000 1.281 103 V CA 1.000 63.221 62.300 -0.131 0.000 1.120 103 V CB -1.326 30.428 31.823 -0.116 0.000 0.856 103 V HN 1.228 nan 8.190 nan 0.000 0.443 104 V N -5.449 114.403 119.914 -0.103 0.000 3.181 104 V HA 0.730 4.855 4.120 0.007 0.000 0.308 104 V C -3.148 172.895 176.094 -0.085 0.000 1.214 104 V CA -2.833 59.417 62.300 -0.084 0.000 1.053 104 V CB 1.225 33.007 31.823 -0.068 0.000 1.069 104 V HN 0.030 nan 8.190 nan 0.000 0.441 105 P HA 0.293 nan 4.420 nan 0.000 0.261 105 P C -0.493 176.765 177.300 -0.069 0.000 1.183 105 P CA 0.861 63.919 63.100 -0.069 0.000 0.761 105 P CB 0.394 32.061 31.700 -0.055 0.000 0.785 106 S N 2.055 117.712 115.700 -0.073 0.000 2.595 106 S HA 0.555 5.029 4.470 0.007 0.000 0.281 106 S C -1.064 173.492 174.600 -0.073 0.000 1.117 106 S CA -0.712 57.445 58.200 -0.072 0.000 0.873 106 S CB 2.025 65.180 63.200 -0.076 0.000 1.108 106 S HN 0.422 nan 8.310 nan 0.000 0.477 107 Q N 1.059 120.808 119.800 -0.086 0.000 2.347 107 Q HA 0.747 5.092 4.340 0.007 0.000 0.271 107 Q C -2.100 173.812 176.000 -0.145 0.000 1.064 107 Q CA -0.635 55.097 55.803 -0.118 0.000 0.800 107 Q CB 1.118 29.768 28.738 -0.147 0.000 1.304 107 Q HN 0.608 nan 8.270 nan 0.000 0.438 108 L N 1.929 123.064 121.223 -0.147 0.000 2.359 108 L HA 0.600 4.944 4.340 0.007 0.000 0.256 108 L C -1.106 175.626 176.870 -0.230 0.000 1.026 108 L CA -0.545 54.229 54.840 -0.110 0.000 0.828 108 L CB 1.795 43.926 42.059 0.120 0.000 1.406 108 L HN 0.570 nan 8.230 nan 0.000 0.413 109 F N 0.620 120.509 119.950 -0.102 0.000 2.415 109 F HA 0.536 5.067 4.527 0.007 0.000 0.348 109 F C 0.372 175.799 175.800 -0.621 0.000 1.119 109 F CA -0.557 57.173 58.000 -0.448 0.000 1.069 109 F CB 1.540 40.120 39.000 -0.700 0.000 1.124 109 F HN 0.369 nan 8.300 nan 0.000 0.472 110 R N 4.748 124.968 120.500 -0.467 0.000 2.215 110 R HA 0.423 4.767 4.340 0.007 0.000 0.336 110 R C -1.774 174.043 176.300 -0.805 0.000 0.996 110 R CA -0.320 55.331 56.100 -0.749 0.000 0.847 110 R CB 0.417 30.461 30.300 -0.426 0.000 1.127 110 R HN 0.491 nan 8.270 nan 0.000 0.465 111 F N 2.185 121.705 119.950 -0.717 0.000 2.420 111 F HA 0.254 4.785 4.527 0.007 0.000 0.342 111 F C 0.942 176.482 175.800 -0.433 0.000 1.113 111 F CA -0.624 57.012 58.000 -0.607 0.000 1.059 111 F CB 1.988 40.415 39.000 -0.955 0.000 1.128 111 F HN 0.447 nan 8.300 nan 0.000 0.475 112 S N 2.581 118.286 115.700 0.008 0.000 2.533 112 S HA 0.019 4.493 4.470 0.007 0.000 0.282 112 S C 1.239 175.961 174.600 0.203 0.000 1.304 112 S CA -0.650 57.592 58.200 0.070 0.000 1.063 112 S CB 0.216 63.450 63.200 0.057 0.000 0.881 112 S HN 0.649 nan 8.310 nan 0.000 0.493 113 N N 4.564 123.386 118.700 0.203 0.000 2.061 113 N HA -0.146 4.598 4.740 0.007 0.000 0.193 113 N C 2.179 177.782 175.510 0.155 0.000 1.030 113 N CA 2.107 55.282 53.050 0.208 0.000 0.856 113 N CB -0.956 37.583 38.487 0.086 0.000 1.023 113 N HN 0.813 nan 8.380 nan 0.000 0.424 114 K N 0.917 121.368 120.400 0.086 0.000 2.063 114 K HA 0.089 4.413 4.320 0.007 0.000 0.208 114 K C 2.213 178.855 176.600 0.070 0.000 1.048 114 K CA 1.675 57.989 56.287 0.046 0.000 0.928 114 K CB -1.172 31.328 32.500 -0.000 0.000 0.713 114 K HN 0.358 nan 8.250 nan 0.000 0.442 115 A N -0.707 122.177 122.820 0.107 0.000 1.929 115 A HA 0.034 4.359 4.320 0.007 0.000 0.216 115 A C 2.277 179.954 177.584 0.156 0.000 1.176 115 A CA 1.633 53.736 52.037 0.111 0.000 0.628 115 A CB -0.573 18.498 19.000 0.118 0.000 0.816 115 A HN 0.689 nan 8.150 nan 0.000 0.444 116 Y N 0.550 120.923 120.300 0.121 0.000 2.145 116 Y HA -0.133 4.421 4.550 0.007 0.000 0.286 116 Y C 1.908 177.841 175.900 0.054 0.000 1.145 116 Y CA 1.855 60.030 58.100 0.125 0.000 1.148 116 Y CB -0.271 38.348 38.460 0.265 0.000 0.981 116 Y HN 0.206 nan 8.280 nan 0.000 0.507 117 L N -0.295 120.980 121.223 0.087 0.000 2.201 117 L HA -0.183 4.161 4.340 0.007 0.000 0.212 117 L C 2.640 179.480 176.870 -0.050 0.000 1.105 117 L CA 1.147 55.979 54.840 -0.014 0.000 0.775 117 L CB -0.453 41.605 42.059 -0.001 0.000 0.913 117 L HN 0.139 nan 8.230 nan 0.000 0.440 118 R N -0.422 120.061 120.500 -0.029 0.000 2.075 118 R HA -0.158 4.186 4.340 0.007 0.000 0.232 118 R C 2.413 178.673 176.300 -0.065 0.000 1.126 118 R CA 1.146 57.225 56.100 -0.034 0.000 0.963 118 R CB 0.078 30.372 30.300 -0.010 0.000 0.858 118 R HN 0.336 nan 8.270 nan 0.000 0.435 119 Q N 0.345 120.080 119.800 -0.108 0.000 2.079 119 Q HA -0.158 4.186 4.340 0.007 0.000 0.200 119 Q C 2.075 177.974 176.000 -0.168 0.000 0.974 119 Q CA 0.890 56.610 55.803 -0.139 0.000 0.840 119 Q CB -0.464 28.162 28.738 -0.186 0.000 0.898 119 Q HN 0.237 nan 8.270 nan 0.000 0.430 120 L N 1.487 122.568 121.223 -0.237 0.000 2.042 120 L HA -0.207 4.137 4.340 0.007 0.000 0.210 120 L C 2.044 178.861 176.870 -0.089 0.000 1.076 120 L CA 1.824 56.552 54.840 -0.186 0.000 0.749 120 L CB -0.606 41.353 42.059 -0.166 0.000 0.893 120 L HN 0.220 nan 8.230 nan 0.000 0.432 121 Q N -0.624 119.136 119.800 -0.066 0.000 2.368 121 Q HA -0.144 4.200 4.340 0.007 0.000 0.210 121 Q C 0.134 176.112 176.000 -0.037 0.000 0.982 121 Q CA 1.298 57.078 55.803 -0.038 0.000 0.884 121 Q CB -0.237 28.484 28.738 -0.028 0.000 0.933 121 Q HN 0.719 nan 8.270 nan 0.000 0.460 122 D N -1.310 119.061 120.400 -0.047 0.000 2.804 122 D HA 0.067 4.711 4.640 0.007 0.000 0.308 122 D C -0.891 175.382 176.300 -0.044 0.000 1.371 122 D CA -0.267 53.710 54.000 -0.039 0.000 0.823 122 D CB -0.437 40.344 40.800 -0.031 0.000 1.126 122 D HN 0.001 nan 8.370 nan 0.000 0.467 123 N N -0.023 118.645 118.700 -0.054 0.000 2.675 123 N HA 0.103 4.848 4.740 0.007 0.000 0.254 123 N C 0.635 176.119 175.510 -0.044 0.000 1.224 123 N CA -0.169 52.850 53.050 -0.051 0.000 0.777 123 N CB 1.108 39.552 38.487 -0.072 0.000 1.256 123 N HN -0.160 nan 8.380 nan 0.000 0.531 124 T N 0.988 115.523 114.554 -0.031 0.000 2.684 124 T HA -0.098 4.256 4.350 0.007 0.000 0.267 124 T C -1.038 173.646 174.700 -0.026 0.000 1.036 124 T CA 1.236 63.321 62.100 -0.026 0.000 1.148 124 T CB -0.913 67.944 68.868 -0.020 0.000 0.863 124 T HN 0.416 nan 8.240 nan 0.000 0.436 125 P HA -0.071 nan 4.420 nan 0.000 0.215 125 P C 1.698 178.985 177.300 -0.022 0.000 1.157 125 P CA 0.627 63.715 63.100 -0.019 0.000 0.874 125 P CB -0.205 31.488 31.700 -0.012 0.000 0.790 126 L N -0.483 120.723 121.223 -0.028 0.000 2.017 126 L HA -0.103 4.241 4.340 0.007 0.000 0.208 126 L C 2.255 179.103 176.870 -0.037 0.000 1.073 126 L CA 2.072 56.893 54.840 -0.032 0.000 0.745 126 L CB -1.592 40.427 42.059 -0.066 0.000 0.894 126 L HN -0.120 nan 8.230 nan 0.000 0.432 127 A N -0.397 122.398 122.820 -0.041 0.000 1.892 127 A HA -0.217 4.108 4.320 0.007 0.000 0.218 127 A C 2.262 179.814 177.584 -0.053 0.000 1.188 127 A CA 2.193 54.208 52.037 -0.037 0.000 0.631 127 A CB -0.995 17.990 19.000 -0.025 0.000 0.822 127 A HN 0.506 nan 8.150 nan 0.000 0.447 128 L N -1.009 120.188 121.223 -0.044 0.000 2.083 128 L HA -0.209 4.136 4.340 0.007 0.000 0.209 128 L C 3.125 179.961 176.870 -0.056 0.000 1.083 128 L CA 1.097 55.909 54.840 -0.047 0.000 0.752 128 L CB -0.781 41.258 42.059 -0.033 0.000 0.899 128 L HN 0.476 nan 8.230 nan 0.000 0.433 129 A N 0.494 123.286 122.820 -0.048 0.000 1.883 129 A HA -0.180 4.144 4.320 0.007 0.000 0.217 129 A C 2.246 179.781 177.584 -0.082 0.000 1.186 129 A CA 1.523 53.531 52.037 -0.049 0.000 0.624 129 A CB -0.727 18.263 19.000 -0.016 0.000 0.822 129 A HN 0.364 nan 8.150 nan 0.000 0.444 130 L N -1.169 119.991 121.223 -0.106 0.000 2.141 130 L HA -0.138 4.206 4.340 0.007 0.000 0.209 130 L C 2.472 179.188 176.870 -0.258 0.000 1.094 130 L CA 0.568 55.281 54.840 -0.212 0.000 0.763 130 L CB -0.468 41.411 42.059 -0.300 0.000 0.908 130 L HN 0.356 nan 8.230 nan 0.000 0.437 131 L N 0.218 121.330 121.223 -0.185 0.000 2.046 131 L HA -0.145 4.199 4.340 0.007 0.000 0.208 131 L C 2.681 179.479 176.870 -0.119 0.000 1.077 131 L CA 2.041 56.791 54.840 -0.150 0.000 0.747 131 L CB -0.925 41.076 42.059 -0.096 0.000 0.896 131 L HN 0.174 nan 8.230 nan 0.000 0.432 132 A N -1.054 121.706 122.820 -0.100 0.000 1.902 132 A HA -0.189 4.136 4.320 0.007 0.000 0.217 132 A C 2.309 179.836 177.584 -0.094 0.000 1.181 132 A CA 1.530 53.517 52.037 -0.083 0.000 0.623 132 A CB -0.400 18.557 19.000 -0.070 0.000 0.818 132 A HN 0.344 nan 8.150 nan 0.000 0.443 133 K N -0.306 120.024 120.400 -0.118 0.000 2.001 133 K HA 0.007 4.331 4.320 0.007 0.000 0.208 133 K C 1.975 178.508 176.600 -0.112 0.000 1.048 133 K CA 1.004 57.220 56.287 -0.118 0.000 0.932 133 K CB -0.652 31.770 32.500 -0.130 0.000 0.715 133 K HN 0.508 nan 8.250 nan 0.000 0.437 134 L N 1.019 122.148 121.223 -0.156 0.000 2.079 134 L HA -0.195 4.149 4.340 0.007 0.000 0.210 134 L C 2.704 179.524 176.870 -0.084 0.000 1.081 134 L CA 1.170 55.926 54.840 -0.139 0.000 0.752 134 L CB -0.422 41.515 42.059 -0.204 0.000 0.896 134 L HN 0.232 nan 8.230 nan 0.000 0.433 135 S N -0.946 114.705 115.700 -0.081 0.000 2.368 135 S HA -0.169 4.306 4.470 0.007 0.000 0.224 135 S C 1.907 176.481 174.600 -0.043 0.000 1.029 135 S CA 1.915 60.082 58.200 -0.055 0.000 0.988 135 S CB -0.119 63.048 63.200 -0.055 0.000 0.838 135 S HN 0.440 nan 8.310 nan 0.000 0.462 136 T N 1.360 115.885 114.554 -0.048 0.000 2.821 136 T HA -0.023 4.331 4.350 0.007 0.000 0.267 136 T C 1.882 176.566 174.700 -0.027 0.000 1.046 136 T CA 1.347 63.424 62.100 -0.037 0.000 1.139 136 T CB -0.278 68.564 68.868 -0.044 0.000 0.871 136 T HN 0.417 nan 8.240 nan 0.000 0.454 137 R N 0.218 120.701 120.500 -0.029 0.000 2.148 137 R HA 0.039 4.384 4.340 0.007 0.000 0.227 137 R C 0.308 176.604 176.300 -0.008 0.000 1.103 137 R CA 0.818 56.910 56.100 -0.014 0.000 0.983 137 R CB -0.092 30.201 30.300 -0.011 0.000 0.874 137 R HN 0.171 nan 8.270 nan 0.000 0.451 138 L N 0.201 121.415 121.223 -0.015 0.000 3.108 138 L HA 0.262 4.606 4.340 0.007 0.000 0.251 138 L C 0.725 177.589 176.870 -0.010 0.000 1.315 138 L CA 0.611 55.446 54.840 -0.009 0.000 1.048 138 L CB 0.350 42.403 42.059 -0.010 0.000 1.432 138 L HN 0.366 nan 8.230 nan 0.000 0.543 139 H N -2.916 116.147 119.070 -0.010 0.000 3.899 139 H HA 0.404 4.964 4.556 0.007 0.000 0.260 139 H C 1.526 176.850 175.328 -0.006 0.000 1.122 139 H CA 0.901 56.943 56.048 -0.010 0.000 1.165 139 H CB 0.227 29.980 29.762 -0.014 0.000 1.503 139 H HN 0.277 nan 8.280 nan 0.000 0.671 140 Q N 0.839 120.636 119.800 -0.004 0.000 2.541 140 Q HA 0.240 4.584 4.340 0.007 0.000 0.215 140 Q C 1.934 177.936 176.000 0.003 0.000 0.977 140 Q CA 1.273 57.076 55.803 -0.000 0.000 0.934 140 Q CB -1.163 27.576 28.738 0.003 0.000 0.988 140 Q HN 1.063 nan 8.270 nan 0.000 0.521 141 R N -0.144 120.357 120.500 0.001 0.000 2.893 141 R HA 0.668 5.012 4.340 0.007 0.000 0.317 141 R C 0.976 177.276 176.300 0.001 0.000 1.239 141 R CA 0.530 56.632 56.100 0.003 0.000 1.128 141 R CB -1.208 29.095 30.300 0.004 0.000 1.377 141 R HN 1.068 nan 8.270 nan 0.000 0.583 142 I N -1.322 119.248 120.570 0.000 0.000 3.736 142 I HA 0.526 4.700 4.170 0.007 0.000 0.338 142 I C 1.031 177.148 176.117 0.000 0.000 1.558 142 I CA 0.714 62.014 61.300 -0.001 0.000 1.147 142 I CB -0.280 37.718 38.000 -0.003 0.000 1.275 142 I HN 0.573 nan 8.210 nan 0.000 0.454 143 D N -0.065 120.336 120.400 0.002 0.000 2.615 143 D HA 0.406 5.051 4.640 0.007 0.000 0.259 143 D C 1.322 177.624 176.300 0.002 0.000 0.999 143 D CA 0.985 54.986 54.000 0.002 0.000 0.938 143 D CB 0.172 40.974 40.800 0.003 0.000 1.121 143 D HN 0.890 nan 8.370 nan 0.000 0.487 144 E N -0.313 119.889 120.200 0.003 0.000 2.698 144 E HA 0.614 4.968 4.350 0.007 0.000 0.242 144 E C 0.391 176.993 176.600 0.003 0.000 1.243 144 E CA 0.137 56.539 56.400 0.003 0.000 1.483 144 E CB -0.889 28.814 29.700 0.005 0.000 1.495 144 E HN 1.241 nan 8.360 nan 0.000 0.440 145 I N 0.527 121.098 120.570 0.002 0.000 2.494 145 I HA 0.652 4.826 4.170 0.007 0.000 0.289 145 I C 1.239 177.357 176.117 0.001 0.000 1.106 145 I CA 0.515 61.815 61.300 0.001 0.000 1.369 145 I CB -0.419 37.581 38.000 -0.000 0.000 1.410 145 I HN 0.664 nan 8.210 nan 0.000 0.523 146 E N 3.433 123.634 120.200 0.002 0.000 2.340 146 E HA 0.351 4.706 4.350 0.007 0.000 0.194 146 E C 0.823 177.424 176.600 0.001 0.000 0.996 146 E CA 1.252 57.653 56.400 0.002 0.000 0.869 146 E CB 0.000 29.702 29.700 0.003 0.000 0.835 146 E HN 0.909 nan 8.360 nan 0.000 0.493 147 T N -0.552 114.003 114.554 0.001 0.000 2.889 147 T HA 0.453 4.808 4.350 0.007 0.000 0.315 147 T C -0.317 174.383 174.700 -0.001 0.000 1.291 147 T CA -0.237 61.863 62.100 0.000 0.000 1.028 147 T CB 1.395 70.264 68.868 0.001 0.000 1.235 147 T HN 0.377 nan 8.240 nan 0.000 0.491 148 L N -0.935 120.288 121.223 -0.001 0.000 2.965 148 L HA 0.666 5.010 4.340 0.007 0.000 0.254 148 L C 0.457 177.325 176.870 -0.003 0.000 1.220 148 L CA -0.494 54.345 54.840 -0.003 0.000 1.023 148 L CB -0.601 41.457 42.059 -0.003 0.000 1.355 148 L HN 0.460 nan 8.230 nan 0.000 0.545 149 S N -0.263 115.436 115.700 -0.002 0.000 2.739 149 S HA 0.825 5.299 4.470 0.007 0.000 0.306 149 S C -0.275 174.324 174.600 -0.001 0.000 1.115 149 S CA -0.587 57.612 58.200 -0.002 0.000 0.985 149 S CB 1.178 64.377 63.200 -0.001 0.000 1.133 149 S HN 0.197 nan 8.310 nan 0.000 0.541 150 L N 0.000 121.222 121.223 -0.001 0.000 2.949 150 L HA 0.000 4.344 4.340 0.007 0.000 0.249 150 L CA 0.000 54.840 54.840 0.000 0.000 0.813 150 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502