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 3dkw_1_G 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 DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.174 0.000 1.302 2 E N -0.736 119.179 120.200 -0.476 0.000 9.117 2 E HA -0.179 4.171 4.350 -0.000 0.000 0.474 2 E C -1.115 175.085 176.600 -0.666 0.000 1.367 2 E CA 0.975 57.028 56.400 -0.579 0.000 2.381 2 E CB -0.491 29.041 29.700 -0.279 0.000 1.023 2 E HN 0.606 nan 8.360 nan 0.000 0.272 3 F N -0.355 119.589 119.950 -0.011 0.000 2.549 3 F HA 0.200 4.727 4.527 -0.000 0.000 0.275 3 F C 0.355 176.167 175.800 0.020 0.000 0.990 3 F CA 0.474 58.481 58.000 0.011 0.000 1.274 3 F CB 0.210 39.225 39.000 0.025 0.000 1.064 3 F HN 0.410 nan 8.300 nan 0.000 0.715 4 Q N 0.681 120.616 119.800 0.226 0.000 3.097 4 Q HA -0.145 4.194 4.340 -0.000 0.000 0.068 4 Q C 0.108 176.224 176.000 0.194 0.000 1.636 4 Q CA 0.469 56.379 55.803 0.178 0.000 0.314 4 Q CB -0.385 28.398 28.738 0.074 0.000 0.590 4 Q HN 0.511 nan 8.270 nan 0.000 0.321 5 R N 0.913 121.544 120.500 0.217 0.000 2.554 5 R HA 0.101 4.441 4.340 -0.000 0.000 0.121 5 R C 0.515 176.873 176.300 0.097 0.000 0.888 5 R CA 0.625 56.803 56.100 0.131 0.000 2.274 5 R CB 0.744 31.102 30.300 0.096 0.000 1.574 5 R HN 0.350 nan 8.270 nan 0.000 0.511 6 V N 0.717 120.697 119.914 0.111 0.000 3.635 6 V HA 0.083 4.203 4.120 -0.000 0.000 0.266 6 V C 1.343 177.407 176.094 -0.051 0.000 1.316 6 V CA 0.469 62.767 62.300 -0.003 0.000 1.060 6 V CB 0.178 31.958 31.823 -0.073 0.000 0.820 6 V HN 0.311 nan 8.190 nan 0.000 0.447 7 H N 0.374 119.463 119.070 0.032 0.000 2.559 7 H HA 0.018 4.573 4.556 -0.000 0.000 0.273 7 H C 1.808 177.065 175.328 -0.118 0.000 1.000 7 H CA 0.809 56.852 56.048 -0.009 0.000 1.195 7 H CB 0.367 30.141 29.762 0.021 0.000 1.368 7 H HN 0.547 nan 8.280 nan 0.000 0.592 8 Q N 0.267 120.080 119.800 0.022 0.000 2.389 8 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 8 Q C 1.862 177.831 176.000 -0.052 0.000 0.944 8 Q CA 0.307 56.086 55.803 -0.041 0.000 0.908 8 Q CB 0.321 29.062 28.738 0.005 0.000 1.002 8 Q HN 0.561 nan 8.270 nan 0.000 0.493 9 Q N 0.252 120.034 119.800 -0.029 0.000 2.137 9 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 9 Q C 2.046 178.034 176.000 -0.020 0.000 0.960 9 Q CA 0.750 56.543 55.803 -0.016 0.000 0.847 9 Q CB 0.151 28.885 28.738 -0.006 0.000 0.915 9 Q HN 0.379 nan 8.270 nan 0.000 0.448 10 L N 0.324 121.526 121.223 -0.034 0.000 2.093 10 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 10 L C 2.164 178.989 176.870 -0.074 0.000 1.085 10 L CA 0.910 55.748 54.840 -0.002 0.000 0.755 10 L CB -0.345 41.748 42.059 0.058 0.000 0.904 10 L HN 0.243 nan 8.230 nan 0.000 0.435 11 L N -0.930 120.133 121.223 -0.266 0.000 2.240 11 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 11 L C 2.427 179.246 176.870 -0.084 0.000 1.106 11 L CA 0.394 54.945 54.840 -0.483 0.000 0.793 11 L CB -0.362 41.053 42.059 -1.073 0.000 0.927 11 L HN 0.226 nan 8.230 nan 0.000 0.446 12 Q N 0.308 120.094 119.800 -0.024 0.000 2.439 12 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 12 Q C 2.204 178.257 176.000 0.089 0.000 0.978 12 Q CA 1.534 57.371 55.803 0.058 0.000 0.897 12 Q CB -0.091 28.668 28.738 0.034 0.000 0.956 12 Q HN 0.579 nan 8.270 nan 0.000 0.483 13 S N -2.035 113.724 115.700 0.099 0.000 2.470 13 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 13 S C 0.802 175.509 174.600 0.177 0.000 1.024 13 S CA -0.355 57.918 58.200 0.122 0.000 0.931 13 S CB -0.309 62.962 63.200 0.118 0.000 0.791 13 S HN 0.438 nan 8.310 nan 0.000 0.513 14 H N 2.011 121.151 119.070 0.116 0.000 2.690 14 H HA 0.108 4.663 4.556 -0.000 0.000 0.365 14 H C 1.488 176.881 175.328 0.108 0.000 1.142 14 H CA 0.927 57.055 56.048 0.132 0.000 1.417 14 H CB 0.802 30.653 29.762 0.149 0.000 1.446 14 H HN 0.587 nan 8.280 nan 0.000 0.599 15 H N 2.326 121.236 119.070 -0.267 0.000 2.457 15 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 15 H C 1.739 177.068 175.328 0.000 0.000 1.064 15 H CA 1.252 57.234 56.048 -0.110 0.000 1.330 15 H CB -0.104 29.555 29.762 -0.173 0.000 1.395 15 H HN 0.455 nan 8.280 nan 0.000 0.541 16 L N -0.817 120.296 121.223 -0.183 0.000 2.554 16 L HA 0.088 4.428 4.340 -0.000 0.000 0.226 16 L C 0.640 177.249 176.870 -0.435 0.000 1.137 16 L CA 0.397 55.104 54.840 -0.223 0.000 0.863 16 L CB 0.041 41.855 42.059 -0.408 0.000 0.985 16 L HN 0.270 nan 8.230 nan 0.000 0.451 17 F N -1.649 118.326 119.950 0.041 0.000 2.746 17 F HA 0.152 4.679 4.527 -0.000 0.000 0.320 17 F C 1.980 177.784 175.800 0.007 0.000 1.097 17 F CA -0.234 57.766 58.000 0.000 0.000 1.195 17 F CB 0.258 39.219 39.000 -0.065 0.000 1.056 17 F HN -0.080 nan 8.300 nan 0.000 0.562 18 E N 1.164 121.454 120.200 0.151 0.000 2.072 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 18 E C -0.627 176.007 176.600 0.057 0.000 0.982 18 E CA 1.119 57.578 56.400 0.099 0.000 0.803 18 E CB -0.947 28.805 29.700 0.085 0.000 0.755 18 E HN 0.285 nan 8.360 nan 0.000 0.453 19 P HA -0.065 nan 4.420 nan 0.000 0.221 19 P C 0.113 177.409 177.300 -0.007 0.000 1.150 19 P CA 0.692 63.792 63.100 0.002 0.000 0.800 19 P CB 0.090 31.777 31.700 -0.021 0.000 0.787 20 L N 0.705 121.931 121.223 0.004 0.000 2.513 20 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 20 L C 0.971 177.856 176.870 0.024 0.000 1.187 20 L CA -0.233 54.609 54.840 0.004 0.000 0.895 20 L CB -0.015 42.071 42.059 0.045 0.000 1.147 20 L HN 0.072 nan 8.230 nan 0.000 0.483 21 S N 3.134 118.838 115.700 0.006 0.000 2.592 21 S HA 0.275 4.745 4.470 -0.000 0.000 0.271 21 S C -1.789 172.825 174.600 0.023 0.000 1.326 21 S CA -1.319 56.888 58.200 0.011 0.000 1.024 21 S CB 1.186 64.386 63.200 -0.001 0.000 0.921 21 S HN 0.401 nan 8.310 nan 0.000 0.527 22 P HA -0.126 nan 4.420 nan 0.000 0.217 22 P C 1.366 178.682 177.300 0.028 0.000 1.148 22 P CA 0.749 63.866 63.100 0.028 0.000 0.834 22 P CB -0.104 31.610 31.700 0.023 0.000 0.783 23 V N -0.704 119.222 119.914 0.020 0.000 2.346 23 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 23 V C 2.407 178.513 176.094 0.020 0.000 1.037 23 V CA 1.737 64.048 62.300 0.018 0.000 1.029 23 V CB -1.197 30.632 31.823 0.009 0.000 0.663 23 V HN 0.144 nan 8.190 nan 0.000 0.454 24 Q N -0.696 119.111 119.800 0.012 0.000 2.245 24 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 24 Q C 2.176 178.198 176.000 0.037 0.000 0.955 24 Q CA 0.966 56.773 55.803 0.007 0.000 0.870 24 Q CB -0.129 28.594 28.738 -0.025 0.000 0.945 24 Q HN 0.484 nan 8.270 nan 0.000 0.461 25 L N 0.870 122.126 121.223 0.055 0.000 2.093 25 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 25 L C 2.324 179.251 176.870 0.094 0.000 1.085 25 L CA 1.805 56.702 54.840 0.096 0.000 0.755 25 L CB -0.240 41.872 42.059 0.088 0.000 0.904 25 L HN 0.181 nan 8.230 nan 0.000 0.435 26 Q N -0.934 118.907 119.800 0.067 0.000 2.245 26 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 26 Q C 2.073 178.114 176.000 0.068 0.000 0.955 26 Q CA 1.275 57.116 55.803 0.063 0.000 0.870 26 Q CB -0.006 28.762 28.738 0.050 0.000 0.945 26 Q HN 0.661 nan 8.270 nan 0.000 0.461 27 E N -0.100 120.138 120.200 0.064 0.000 2.106 27 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 27 E C 1.863 178.521 176.600 0.096 0.000 0.984 27 E CA 0.724 57.161 56.400 0.061 0.000 0.806 27 E CB 0.087 29.811 29.700 0.040 0.000 0.750 27 E HN 0.331 nan 8.360 nan 0.000 0.458 28 L N 0.496 121.801 121.223 0.137 0.000 2.179 28 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 28 L C 1.877 178.937 176.870 0.317 0.000 1.096 28 L CA 1.255 56.233 54.840 0.231 0.000 0.779 28 L CB -0.069 42.142 42.059 0.253 0.000 0.922 28 L HN 0.162 nan 8.230 nan 0.000 0.443 29 L N -0.759 120.608 121.223 0.241 0.000 2.478 29 L HA 0.047 4.387 4.340 -0.000 0.000 0.223 29 L C 2.450 179.351 176.870 0.053 0.000 1.140 29 L CA 0.644 55.584 54.840 0.167 0.000 0.842 29 L CB -0.573 41.538 42.059 0.088 0.000 0.953 29 L HN 0.305 nan 8.230 nan 0.000 0.452 30 A N -1.250 121.607 122.820 0.062 0.000 2.015 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 30 A C 2.397 179.982 177.584 0.002 0.000 1.163 30 A CA 1.843 53.893 52.037 0.022 0.000 0.646 30 A CB -0.272 18.747 19.000 0.032 0.000 0.806 30 A HN 0.298 nan 8.150 nan 0.000 0.448 31 S N -0.171 115.545 115.700 0.027 0.000 2.554 31 S HA 0.158 4.628 4.470 -0.000 0.000 0.226 31 S C 0.703 175.276 174.600 -0.044 0.000 0.980 31 S CA 0.434 58.637 58.200 0.004 0.000 0.939 31 S CB -0.601 62.623 63.200 0.040 0.000 0.832 31 S HN 0.655 nan 8.310 nan 0.000 0.486 32 S N 1.484 117.130 115.700 -0.089 0.000 2.565 32 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 32 S C -1.048 173.425 174.600 -0.210 0.000 1.326 32 S CA -0.547 57.483 58.200 -0.283 0.000 1.045 32 S CB 0.905 63.783 63.200 -0.537 0.000 0.918 32 S HN 0.240 nan 8.310 nan 0.000 0.505 33 D N 1.379 121.639 120.400 -0.233 0.000 2.629 33 D HA 0.380 5.020 4.640 -0.000 0.000 0.250 33 D C -0.850 175.334 176.300 -0.193 0.000 1.126 33 D CA -0.500 53.398 54.000 -0.170 0.000 0.852 33 D CB 1.595 42.317 40.800 -0.131 0.000 1.335 33 D HN 0.472 nan 8.370 nan 0.000 0.518 34 L N 2.437 123.522 121.223 -0.229 0.000 2.331 34 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 34 L C -0.893 175.847 176.870 -0.218 0.000 1.106 34 L CA -0.331 54.291 54.840 -0.365 0.000 0.824 34 L CB 1.277 43.067 42.059 -0.448 0.000 1.142 34 L HN 0.196 nan 8.230 nan 0.000 0.443 35 V N 6.346 126.152 119.914 -0.180 0.000 2.407 35 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 35 V C -0.898 175.143 176.094 -0.089 0.000 1.018 35 V CA -0.587 61.663 62.300 -0.083 0.000 0.842 35 V CB 1.427 33.257 31.823 0.013 0.000 0.996 35 V HN 0.921 nan 8.190 nan 0.000 0.426 36 N N 7.070 125.722 118.700 -0.081 0.000 2.422 36 N HA 0.664 5.404 4.740 -0.000 0.000 0.266 36 N C -0.835 174.642 175.510 -0.054 0.000 1.007 36 N CA -0.128 52.880 53.050 -0.071 0.000 0.941 36 N CB 1.505 39.952 38.487 -0.066 0.000 1.115 36 N HN 0.628 nan 8.380 nan 0.000 0.492 37 L N 0.783 121.971 121.223 -0.058 0.000 2.301 37 L HA 0.585 4.925 4.340 -0.000 0.000 0.264 37 L C -0.112 176.719 176.870 -0.064 0.000 1.016 37 L CA -0.942 53.862 54.840 -0.060 0.000 0.821 37 L CB 1.642 43.658 42.059 -0.072 0.000 1.346 37 L HN 0.317 nan 8.230 nan 0.000 0.429 38 D N -0.734 119.626 120.400 -0.066 0.000 2.607 38 D HA 0.289 4.929 4.640 -0.000 0.000 0.253 38 D C -0.630 175.617 176.300 -0.089 0.000 1.171 38 D CA -0.624 53.336 54.000 -0.067 0.000 1.084 38 D CB 0.528 41.296 40.800 -0.054 0.000 1.203 38 D HN 0.217 nan 8.370 nan 0.000 0.629 39 K N -0.113 120.236 120.400 -0.084 0.000 2.298 39 K HA 0.380 4.699 4.320 -0.000 0.000 0.280 39 K C 0.515 177.040 176.600 -0.126 0.000 1.032 39 K CA 0.417 56.643 56.287 -0.103 0.000 0.958 39 K CB 0.357 32.808 32.500 -0.082 0.000 0.978 39 K HN 0.582 nan 8.250 nan 0.000 0.472 40 G N 1.857 110.546 108.800 -0.184 0.000 2.136 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 40 G C -0.149 174.562 174.900 -0.314 0.000 0.989 40 G CA 0.170 45.121 45.100 -0.249 0.000 0.682 40 G HN 0.827 nan 8.290 nan 0.000 0.522 41 A N 0.028 122.684 122.820 -0.273 0.000 2.260 41 A HA 0.738 5.058 4.320 -0.000 0.000 0.314 41 A C -0.178 177.246 177.584 -0.268 0.000 1.257 41 A CA -0.632 51.286 52.037 -0.199 0.000 0.871 41 A CB 0.468 19.402 19.000 -0.109 0.000 1.166 41 A HN 0.530 nan 8.150 nan 0.000 0.522 42 Y N 2.391 122.636 120.300 -0.093 0.000 2.377 42 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 42 Y C 1.527 177.313 175.900 -0.191 0.000 1.108 42 Y CA 0.021 58.032 58.100 -0.148 0.000 1.308 42 Y CB 0.965 39.357 38.460 -0.113 0.000 1.216 42 Y HN 0.434 nan 8.280 nan 0.000 0.518 43 V N 3.478 123.274 119.914 -0.196 0.000 2.283 43 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 43 V C -0.074 175.934 176.094 -0.145 0.000 1.039 43 V CA 1.320 63.445 62.300 -0.292 0.000 1.016 43 V CB -0.526 30.993 31.823 -0.506 0.000 0.650 43 V HN 0.671 nan 8.190 nan 0.000 0.449 44 F N -1.462 118.374 119.950 -0.191 0.000 2.605 44 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 44 F C -0.547 175.148 175.800 -0.174 0.000 1.159 44 F CA -1.644 56.211 58.000 -0.241 0.000 0.999 44 F CB 0.826 39.448 39.000 -0.631 0.000 1.258 44 F HN -0.235 nan 8.300 nan 0.000 0.464 45 R N 1.533 122.067 120.500 0.057 0.000 2.560 45 R HA 0.277 4.617 4.340 -0.000 0.000 0.270 45 R C -0.399 175.989 176.300 0.146 0.000 1.074 45 R CA -0.946 55.154 56.100 0.000 0.000 1.140 45 R CB 0.897 31.154 30.300 -0.071 0.000 1.073 45 R HN 0.816 nan 8.270 nan 0.000 0.527 46 Q N 0.902 120.758 119.800 0.093 0.000 2.325 46 Q HA 0.169 4.509 4.340 -0.000 0.000 0.256 46 Q C 0.220 176.295 176.000 0.126 0.000 1.142 46 Q CA 0.702 56.595 55.803 0.150 0.000 0.902 46 Q CB 0.255 29.051 28.738 0.097 0.000 1.350 46 Q HN 0.934 nan 8.270 nan 0.000 0.449 47 G N 3.538 112.439 108.800 0.168 0.000 2.813 47 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.194 47 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.194 47 G C -0.334 174.648 174.900 0.137 0.000 1.010 47 G CA -0.530 44.639 45.100 0.115 0.000 0.771 47 G HN 0.586 nan 8.290 nan 0.000 0.485 48 E N 2.023 122.356 120.200 0.223 0.000 2.373 48 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 48 E C -2.421 174.326 176.600 0.245 0.000 1.032 48 E CA -1.581 54.975 56.400 0.259 0.000 0.889 48 E CB 0.881 30.779 29.700 0.331 0.000 0.984 48 E HN 0.104 nan 8.360 nan 0.000 0.425 49 P HA -0.047 nan 4.420 nan 0.000 0.263 49 P C -1.137 176.069 177.300 -0.158 0.000 1.195 49 P CA 0.221 63.331 63.100 0.018 0.000 0.762 49 P CB 0.545 32.379 31.700 0.224 0.000 0.799 50 A N 3.815 126.217 122.820 -0.697 0.000 2.404 50 A HA 0.217 4.537 4.320 -0.000 0.000 0.273 50 A C 0.409 177.547 177.584 -0.744 0.000 1.144 50 A CA 0.285 51.658 52.037 -1.107 0.000 0.806 50 A CB -0.391 17.896 19.000 -1.189 0.000 1.080 50 A HN 0.677 nan 8.150 nan 0.000 0.509 51 H N 0.758 119.745 119.070 -0.139 0.000 3.876 51 H HA 0.400 4.956 4.556 -0.000 0.000 0.262 51 H C 0.080 175.402 175.328 -0.011 0.000 1.158 51 H CA 0.838 56.858 56.048 -0.047 0.000 1.170 51 H CB 0.850 30.608 29.762 -0.006 0.000 1.528 51 H HN 0.850 nan 8.280 nan 0.000 0.689 52 A N 1.195 124.075 122.820 0.100 0.000 2.574 52 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 52 A C -1.355 176.163 177.584 -0.110 0.000 1.062 52 A CA -0.736 51.274 52.037 -0.044 0.000 0.686 52 A CB 1.236 20.110 19.000 -0.211 0.000 1.285 52 A HN 0.145 nan 8.150 nan 0.000 0.403 53 F N -0.180 119.610 119.950 -0.267 0.000 2.470 53 F HA 0.900 5.427 4.527 -0.000 0.000 0.329 53 F C -1.176 174.414 175.800 -0.351 0.000 1.072 53 F CA -1.324 56.508 58.000 -0.279 0.000 0.989 53 F CB 0.723 39.585 39.000 -0.229 0.000 1.193 53 F HN 0.472 nan 8.300 nan 0.000 0.481 54 Y N 1.333 121.471 120.300 -0.269 0.000 2.487 54 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 54 Y C -1.190 174.699 175.900 -0.019 0.000 1.076 54 Y CA -1.093 56.853 58.100 -0.258 0.000 1.115 54 Y CB 1.743 39.992 38.460 -0.351 0.000 1.235 54 Y HN 0.729 nan 8.280 nan 0.000 0.468 55 Y N 3.553 124.009 120.300 0.259 0.000 2.326 55 Y HA 0.536 5.086 4.550 -0.000 0.000 0.329 55 Y C -1.670 174.449 175.900 0.365 0.000 0.973 55 Y CA -1.298 56.995 58.100 0.321 0.000 1.162 55 Y CB 0.915 39.572 38.460 0.328 0.000 1.147 55 Y HN 0.621 nan 8.280 nan 0.000 0.456 56 L N 7.419 128.550 121.223 -0.154 0.000 2.281 56 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 56 L C -0.401 176.214 176.870 -0.424 0.000 1.074 56 L CA 0.260 55.020 54.840 -0.134 0.000 0.817 56 L CB 0.681 42.760 42.059 0.034 0.000 1.168 56 L HN 0.830 nan 8.230 nan 0.000 0.434 57 I N 2.417 122.886 120.570 -0.168 0.000 2.512 57 I HA 0.183 4.353 4.170 -0.000 0.000 0.247 57 I C 0.792 176.896 176.117 -0.022 0.000 1.094 57 I CA 0.725 61.993 61.300 -0.053 0.000 1.427 57 I CB -0.433 37.652 38.000 0.141 0.000 1.149 57 I HN 0.641 nan 8.210 nan 0.000 0.438 58 S N -0.537 115.153 115.700 -0.017 0.000 2.575 58 S HA 0.719 5.189 4.470 -0.000 0.000 0.278 58 S C -0.404 174.181 174.600 -0.025 0.000 1.139 58 S CA 0.070 58.263 58.200 -0.012 0.000 0.954 58 S CB 0.900 64.101 63.200 0.002 0.000 1.054 58 S HN 0.801 nan 8.310 nan 0.000 0.483 59 G N 1.498 110.281 108.800 -0.027 0.000 2.343 59 G HA2 0.156 4.116 3.960 -0.000 0.000 0.562 59 G HA3 0.156 4.116 3.960 -0.000 0.000 0.562 59 G C -0.896 173.975 174.900 -0.049 0.000 1.269 59 G CA -0.181 44.896 45.100 -0.039 0.000 1.011 59 G HN 1.575 nan 8.290 nan 0.000 0.498 60 C N -0.088 119.173 119.300 -0.066 0.000 2.547 60 C HA 0.845 5.305 4.460 -0.000 0.000 0.313 60 C C -0.366 174.551 174.990 -0.121 0.000 1.191 60 C CA -0.079 58.890 59.018 -0.082 0.000 1.474 60 C CB 0.596 28.297 27.740 -0.065 0.000 2.081 60 C HN 1.210 nan 8.230 nan 0.000 0.476 61 V N 6.195 126.004 119.914 -0.175 0.000 2.709 61 V HA 0.564 4.683 4.120 -0.000 0.000 0.308 61 V C -0.638 175.300 176.094 -0.260 0.000 1.062 61 V CA -0.577 61.573 62.300 -0.250 0.000 0.901 61 V CB 2.113 33.710 31.823 -0.377 0.000 1.003 61 V HN 0.891 nan 8.190 nan 0.000 0.425 62 K N 4.165 124.454 120.400 -0.185 0.000 2.244 62 K HA 0.711 5.031 4.320 -0.000 0.000 0.260 62 K C -0.180 176.328 176.600 -0.153 0.000 0.951 62 K CA -0.686 55.553 56.287 -0.080 0.000 0.826 62 K CB 2.328 34.878 32.500 0.083 0.000 1.108 62 K HN 0.466 nan 8.250 nan 0.000 0.433 63 I N 1.778 122.229 120.570 -0.199 0.000 2.522 63 I HA -0.023 4.147 4.170 -0.000 0.000 0.240 63 I C 0.223 175.948 176.117 -0.653 0.000 1.078 63 I CA 0.063 61.130 61.300 -0.388 0.000 1.422 63 I CB -0.440 37.469 38.000 -0.151 0.000 1.188 63 I HN 0.887 nan 8.210 nan 0.000 0.442 64 Y N 1.036 121.322 120.300 -0.023 0.000 2.511 64 Y HA -0.322 4.228 4.550 -0.000 0.000 0.344 64 Y C 0.046 175.962 175.900 0.026 0.000 1.692 64 Y CA -0.426 57.674 58.100 -0.000 0.000 1.422 64 Y CB -0.813 37.638 38.460 -0.016 0.000 2.058 64 Y HN 0.152 nan 8.280 nan 0.000 0.257 65 R N -0.265 120.429 120.500 0.323 0.000 3.150 65 R HA 0.824 5.164 4.340 -0.000 0.000 0.236 65 R C -1.204 175.259 176.300 0.273 0.000 1.469 65 R CA -1.019 55.208 56.100 0.211 0.000 1.045 65 R CB 1.031 31.408 30.300 0.129 0.000 1.481 65 R HN 0.645 nan 8.270 nan 0.000 0.506 66 L N 2.044 123.363 121.223 0.159 0.000 2.408 66 L HA 0.291 4.631 4.340 -0.000 0.000 0.257 66 L C -0.204 176.713 176.870 0.078 0.000 1.053 66 L CA -0.540 54.373 54.840 0.121 0.000 0.922 66 L CB 1.502 43.623 42.059 0.103 0.000 1.261 66 L HN 0.770 nan 8.230 nan 0.000 0.458 67 T N -0.362 114.232 114.554 0.066 0.000 2.766 67 T HA 0.318 4.668 4.350 -0.000 0.000 0.295 67 T C -2.280 172.441 174.700 0.034 0.000 1.024 67 T CA -1.356 60.772 62.100 0.047 0.000 1.018 67 T CB 0.214 69.105 68.868 0.038 0.000 1.002 67 T HN 0.207 nan 8.240 nan 0.000 0.532 68 P HA 0.162 nan 4.420 nan 0.000 0.269 68 P C 0.042 177.352 177.300 0.016 0.000 1.209 68 P CA 0.025 63.138 63.100 0.021 0.000 0.776 68 P CB 0.160 31.871 31.700 0.019 0.000 0.876 69 E N -0.137 120.071 120.200 0.013 0.000 3.286 69 E HA -0.208 4.142 4.350 -0.000 0.000 0.292 69 E C 0.852 177.457 176.600 0.007 0.000 0.928 69 E CA 0.658 57.063 56.400 0.009 0.000 0.982 69 E CB -1.842 27.862 29.700 0.007 0.000 1.500 69 E HN 1.018 nan 8.360 nan 0.000 0.441 70 G N -0.153 108.654 108.800 0.011 0.000 2.681 70 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 70 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 70 G C -0.702 174.200 174.900 0.004 0.000 1.353 70 G CA -0.123 44.983 45.100 0.009 0.000 0.872 70 G HN 0.439 nan 8.290 nan 0.000 0.557 71 Q N -1.007 118.787 119.800 -0.009 0.000 3.221 71 Q HA -0.095 4.245 4.340 -0.000 0.000 0.030 71 Q C -0.170 175.813 176.000 -0.029 0.000 1.702 71 Q CA 1.584 57.371 55.803 -0.027 0.000 0.246 71 Q CB -0.844 27.882 28.738 -0.020 0.000 0.584 71 Q HN 0.980 nan 8.270 nan 0.000 0.322 72 E N 1.704 121.852 120.200 -0.088 0.000 2.197 72 E HA 0.430 4.779 4.350 -0.000 0.000 0.281 72 E C 0.040 176.603 176.600 -0.063 0.000 0.995 72 E CA -0.525 55.803 56.400 -0.119 0.000 0.808 72 E CB 1.476 30.890 29.700 -0.476 0.000 1.093 72 E HN 0.238 nan 8.360 nan 0.000 0.394 73 K N 4.677 125.107 120.400 0.049 0.000 2.339 73 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 73 K C -0.599 176.078 176.600 0.129 0.000 0.986 73 K CA -0.648 55.677 56.287 0.063 0.000 0.866 73 K CB 0.606 33.143 32.500 0.062 0.000 1.103 73 K HN 0.448 nan 8.250 nan 0.000 0.441 74 I N 6.306 126.933 120.570 0.096 0.000 2.471 74 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 74 I C 0.949 177.120 176.117 0.090 0.000 1.079 74 I CA -0.039 61.337 61.300 0.126 0.000 1.398 74 I CB 0.532 38.577 38.000 0.074 0.000 1.403 74 I HN 0.719 nan 8.210 nan 0.000 0.530 75 L N 5.349 126.628 121.223 0.093 0.000 2.200 75 L HA 0.110 4.450 4.340 -0.000 0.000 0.200 75 L C 0.742 177.648 176.870 0.059 0.000 1.072 75 L CA 1.197 56.080 54.840 0.072 0.000 0.787 75 L CB -0.246 41.859 42.059 0.077 0.000 0.957 75 L HN 0.755 nan 8.230 nan 0.000 0.459 76 E N -1.576 118.656 120.200 0.053 0.000 2.352 76 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 76 E C -1.519 175.087 176.600 0.010 0.000 0.930 76 E CA -0.718 55.708 56.400 0.042 0.000 0.765 76 E CB 2.063 31.801 29.700 0.063 0.000 1.219 76 E HN -0.246 nan 8.360 nan 0.000 0.434 77 V N 2.101 122.016 119.914 0.002 0.000 2.350 77 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 77 V C 0.115 176.187 176.094 -0.038 0.000 1.028 77 V CA -0.460 61.820 62.300 -0.034 0.000 0.860 77 V CB 1.310 33.121 31.823 -0.021 0.000 0.990 77 V HN 0.823 nan 8.190 nan 0.000 0.453 78 T N 4.851 119.339 114.554 -0.109 0.000 2.780 78 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 78 T C 0.154 174.818 174.700 -0.059 0.000 0.949 78 T CA -0.207 61.848 62.100 -0.075 0.000 1.074 78 T CB 0.506 69.251 68.868 -0.204 0.000 0.910 78 T HN 0.736 nan 8.240 nan 0.000 0.501 79 N N 3.329 122.034 118.700 0.008 0.000 2.818 79 N HA 0.346 5.086 4.740 -0.000 0.000 0.312 79 N C -0.304 175.214 175.510 0.014 0.000 1.368 79 N CA -0.620 52.433 53.050 0.005 0.000 0.817 79 N CB 0.810 39.310 38.487 0.022 0.000 1.116 79 N HN 0.701 nan 8.380 nan 0.000 0.519 80 E N 0.583 120.795 120.200 0.020 0.000 2.319 80 E HA 0.318 4.667 4.350 -0.000 0.000 0.268 80 E C -0.427 176.204 176.600 0.051 0.000 1.050 80 E CA -0.278 56.127 56.400 0.009 0.000 0.878 80 E CB 0.840 30.551 29.700 0.018 0.000 1.066 80 E HN 0.361 nan 8.360 nan 0.000 0.406 81 R N 1.472 121.983 120.500 0.018 0.000 3.261 81 R HA -0.202 4.138 4.340 -0.000 0.000 0.257 81 R C -1.031 175.456 176.300 0.312 0.000 1.014 81 R CA 0.483 56.690 56.100 0.178 0.000 0.681 81 R CB -2.220 28.208 30.300 0.214 0.000 1.155 81 R HN 0.765 nan 8.270 nan 0.000 0.424 82 N N -2.267 116.566 118.700 0.223 0.000 2.710 82 N HA 0.198 4.938 4.740 -0.000 0.000 0.257 82 N C -0.689 175.050 175.510 0.381 0.000 1.140 82 N CA -0.484 52.817 53.050 0.418 0.000 0.953 82 N CB 1.120 39.815 38.487 0.347 0.000 1.664 82 N HN 0.096 nan 8.380 nan 0.000 0.497 83 T N -1.544 113.311 114.554 0.503 0.000 2.918 83 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 83 T C -0.290 174.716 174.700 0.509 0.000 1.001 83 T CA -0.663 61.717 62.100 0.467 0.000 1.041 83 T CB 0.432 69.523 68.868 0.372 0.000 1.028 83 T HN 0.691 nan 8.240 nan 0.000 0.511 84 F N -1.379 118.775 119.950 0.341 0.000 2.608 84 F HA 0.723 5.250 4.527 -0.000 0.000 0.309 84 F C 0.299 176.287 175.800 0.314 0.000 1.103 84 F CA -0.783 57.388 58.000 0.285 0.000 0.954 84 F CB 1.095 40.239 39.000 0.240 0.000 1.267 84 F HN 1.103 nan 8.300 nan 0.000 0.444 85 A N 1.203 124.210 122.820 0.312 0.000 2.952 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 85 A C 1.501 179.090 177.584 0.009 0.000 1.323 85 A CA 1.285 53.430 52.037 0.181 0.000 0.957 85 A CB -2.322 16.801 19.000 0.205 0.000 1.130 85 A HN 1.122 nan 8.150 nan 0.000 0.799 86 E N -0.148 120.025 120.200 -0.045 0.000 2.371 86 E HA 0.247 4.597 4.350 -0.000 0.000 0.194 86 E C 1.555 177.821 176.600 -0.557 0.000 1.012 86 E CA 1.076 57.275 56.400 -0.337 0.000 0.860 86 E CB -0.871 28.575 29.700 -0.424 0.000 0.811 86 E HN 1.363 nan 8.360 nan 0.000 0.502 87 A N 1.177 123.821 122.820 -0.293 0.000 2.168 87 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 87 A C 2.055 179.376 177.584 -0.437 0.000 1.152 87 A CA 0.704 52.545 52.037 -0.327 0.000 0.716 87 A CB -0.419 18.595 19.000 0.023 0.000 0.794 87 A HN 0.122 nan 8.150 nan 0.000 0.465 88 M N -0.954 118.435 119.600 -0.352 0.000 2.476 88 M HA 0.041 4.520 4.480 -0.000 0.000 0.262 88 M C 1.845 177.910 176.300 -0.391 0.000 1.079 88 M CA 0.911 56.039 55.300 -0.287 0.000 1.104 88 M CB -1.114 31.363 32.600 -0.203 0.000 1.409 88 M HN 0.494 nan 8.290 nan 0.000 0.467 89 M N 0.032 119.258 119.600 -0.623 0.000 2.074 89 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 89 M C 1.664 177.724 176.300 -0.399 0.000 1.083 89 M CA 1.728 56.704 55.300 -0.539 0.000 1.128 89 M CB -0.728 31.489 32.600 -0.638 0.000 1.301 89 M HN 0.194 nan 8.290 nan 0.000 0.417 90 F N -1.437 118.471 119.950 -0.070 0.000 2.816 90 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 90 F C 1.757 177.531 175.800 -0.043 0.000 1.178 90 F CA 0.175 58.148 58.000 -0.045 0.000 1.421 90 F CB -0.891 38.088 39.000 -0.035 0.000 1.114 90 F HN 0.131 nan 8.300 nan 0.000 0.573 91 M N 0.406 119.980 119.600 -0.043 0.000 2.428 91 M HA 0.068 4.548 4.480 -0.000 0.000 0.239 91 M C 0.062 176.336 176.300 -0.044 0.000 1.121 91 M CA 0.409 55.701 55.300 -0.012 0.000 1.019 91 M CB -0.742 31.830 32.600 -0.046 0.000 1.485 91 M HN 0.220 nan 8.290 nan 0.000 0.484 92 D N 2.703 123.059 120.400 -0.073 0.000 2.812 92 D HA -0.123 4.517 4.640 -0.000 0.000 0.237 92 D C -0.453 175.783 176.300 -0.107 0.000 1.162 92 D CA 0.818 54.770 54.000 -0.080 0.000 0.740 92 D CB -0.554 40.223 40.800 -0.040 0.000 1.000 92 D HN 0.447 nan 8.370 nan 0.000 0.416 93 T N -0.230 114.227 114.554 -0.162 0.000 2.749 93 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 93 T C -0.965 173.589 174.700 -0.243 0.000 0.970 93 T CA -1.188 60.804 62.100 -0.181 0.000 0.980 93 T CB 2.082 70.830 68.868 -0.199 0.000 0.924 93 T HN -0.045 nan 8.240 nan 0.000 0.456 94 P HA 0.062 nan 4.420 nan 0.000 0.224 94 P C -0.220 176.933 177.300 -0.244 0.000 1.157 94 P CA 0.379 63.358 63.100 -0.202 0.000 0.799 94 P CB 0.207 31.839 31.700 -0.113 0.000 0.809 95 N N -2.129 116.435 118.700 -0.226 0.000 2.416 95 N HA 0.295 5.035 4.740 -0.000 0.000 0.276 95 N C -1.311 174.071 175.510 -0.214 0.000 1.261 95 N CA -0.745 52.184 53.050 -0.202 0.000 0.790 95 N CB 0.996 39.453 38.487 -0.051 0.000 1.554 95 N HN -0.219 nan 8.380 nan 0.000 0.481 96 Y N 0.509 120.803 120.300 -0.010 0.000 2.442 96 Y HA 0.097 4.647 4.550 -0.000 0.000 0.330 96 Y C 1.386 177.332 175.900 0.078 0.000 1.129 96 Y CA -0.510 57.605 58.100 0.026 0.000 1.365 96 Y CB 0.661 39.189 38.460 0.114 0.000 1.233 96 Y HN 0.345 nan 8.280 nan 0.000 0.529 97 V N -0.090 119.964 119.914 0.234 0.000 3.249 97 V HA 0.740 4.859 4.120 -0.000 0.000 0.338 97 V C 0.333 176.530 176.094 0.173 0.000 1.363 97 V CA 0.211 62.607 62.300 0.160 0.000 1.205 97 V CB -1.046 30.838 31.823 0.101 0.000 1.164 97 V HN 0.704 nan 8.190 nan 0.000 0.458 98 A N -0.695 122.274 122.820 0.249 0.000 2.606 98 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 98 A C -0.235 177.364 177.584 0.025 0.000 1.082 98 A CA -0.343 51.769 52.037 0.125 0.000 0.685 98 A CB 1.507 20.588 19.000 0.136 0.000 1.284 98 A HN 0.191 nan 8.150 nan 0.000 0.408 99 T N 2.217 116.597 114.554 -0.289 0.000 3.254 99 T HA 0.544 4.894 4.350 -0.000 0.000 0.385 99 T C 0.323 174.571 174.700 -0.753 0.000 1.528 99 T CA 0.394 62.260 62.100 -0.391 0.000 1.212 99 T CB 0.199 68.984 68.868 -0.139 0.000 1.145 99 T HN 1.213 nan 8.240 nan 0.000 0.631 100 A N 2.991 125.224 122.820 -0.977 0.000 2.477 100 A HA 0.488 4.808 4.320 -0.000 0.000 0.246 100 A C 0.304 177.578 177.584 -0.517 0.000 1.078 100 A CA -0.150 51.338 52.037 -0.915 0.000 0.770 100 A CB 0.363 18.565 19.000 -1.330 0.000 1.011 100 A HN 0.716 nan 8.150 nan 0.000 0.494 101 Q N 1.099 120.694 119.800 -0.342 0.000 2.309 101 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 101 Q C -1.006 174.852 176.000 -0.236 0.000 1.040 101 Q CA -0.660 54.980 55.803 -0.272 0.000 0.834 101 Q CB 1.998 30.586 28.738 -0.250 0.000 1.345 101 Q HN 1.084 nan 8.270 nan 0.000 0.414 102 A N 2.552 125.226 122.820 -0.244 0.000 2.328 102 A HA 0.422 4.742 4.320 -0.000 0.000 0.284 102 A C 0.818 178.302 177.584 -0.166 0.000 1.160 102 A CA -0.122 51.802 52.037 -0.189 0.000 0.818 102 A CB 0.481 19.385 19.000 -0.161 0.000 1.087 102 A HN 0.801 nan 8.150 nan 0.000 0.504 103 V N 1.639 121.474 119.914 -0.132 0.000 3.052 103 V HA 0.234 4.354 4.120 -0.000 0.000 0.254 103 V C 0.649 176.686 176.094 -0.095 0.000 1.100 103 V CA 1.129 63.362 62.300 -0.112 0.000 1.112 103 V CB -1.403 30.365 31.823 -0.092 0.000 0.738 103 V HN 1.121 nan 8.190 nan 0.000 0.469 104 V N -5.170 114.690 119.914 -0.089 0.000 3.007 104 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 104 V C -3.097 172.954 176.094 -0.071 0.000 1.120 104 V CA -2.906 59.351 62.300 -0.072 0.000 0.980 104 V CB 1.211 33.000 31.823 -0.057 0.000 1.033 104 V HN 0.050 nan 8.190 nan 0.000 0.429 105 P HA 0.136 nan 4.420 nan 0.000 0.247 105 P C -0.307 176.961 177.300 -0.053 0.000 1.141 105 P CA 1.078 64.145 63.100 -0.056 0.000 0.858 105 P CB -0.083 31.590 31.700 -0.044 0.000 0.804 106 S N 2.455 118.118 115.700 -0.061 0.000 2.600 106 S HA 0.496 4.966 4.470 -0.000 0.000 0.300 106 S C -0.692 173.875 174.600 -0.055 0.000 1.087 106 S CA -0.747 57.420 58.200 -0.055 0.000 0.965 106 S CB 1.998 65.161 63.200 -0.061 0.000 1.089 106 S HN 0.369 nan 8.310 nan 0.000 0.496 107 Q N 1.558 121.327 119.800 -0.052 0.000 2.325 107 Q HA 0.637 4.977 4.340 -0.000 0.000 0.270 107 Q C -2.078 173.879 176.000 -0.071 0.000 1.020 107 Q CA -0.658 55.097 55.803 -0.080 0.000 0.785 107 Q CB 0.677 29.357 28.738 -0.095 0.000 1.259 107 Q HN 0.502 nan 8.270 nan 0.000 0.452 108 L N 2.888 124.071 121.223 -0.068 0.000 2.371 108 L HA 0.569 4.909 4.340 -0.000 0.000 0.262 108 L C -0.868 175.976 176.870 -0.043 0.000 1.006 108 L CA -0.374 54.493 54.840 0.046 0.000 0.818 108 L CB 1.339 43.523 42.059 0.208 0.000 1.354 108 L HN 0.546 nan 8.230 nan 0.000 0.415 109 F N 0.882 120.897 119.950 0.109 0.000 2.384 109 F HA 0.548 5.074 4.527 -0.000 0.000 0.338 109 F C 0.639 176.267 175.800 -0.287 0.000 1.103 109 F CA -0.207 57.710 58.000 -0.138 0.000 1.157 109 F CB 1.149 40.028 39.000 -0.201 0.000 1.167 109 F HN 0.359 nan 8.300 nan 0.000 0.529 110 R N 4.483 124.792 120.500 -0.318 0.000 2.358 110 R HA 0.395 4.735 4.340 -0.000 0.000 0.309 110 R C -1.301 174.649 176.300 -0.583 0.000 1.026 110 R CA -0.351 55.441 56.100 -0.512 0.000 0.909 110 R CB 0.299 30.415 30.300 -0.307 0.000 1.153 110 R HN 0.528 nan 8.270 nan 0.000 0.515 111 F N 0.392 120.013 119.950 -0.549 0.000 2.213 111 F HA 0.390 4.917 4.527 -0.000 0.000 0.297 111 F C 1.042 176.686 175.800 -0.260 0.000 1.094 111 F CA -0.354 57.407 58.000 -0.398 0.000 1.121 111 F CB 0.866 39.529 39.000 -0.561 0.000 1.622 111 F HN 0.262 nan 8.300 nan 0.000 0.521 112 S N -0.111 115.698 115.700 0.181 0.000 2.502 112 S HA 0.335 4.805 4.470 -0.000 0.000 0.304 112 S C 0.279 175.027 174.600 0.247 0.000 1.097 112 S CA -0.797 57.495 58.200 0.154 0.000 1.045 112 S CB 0.727 64.003 63.200 0.127 0.000 1.019 112 S HN 0.499 nan 8.310 nan 0.000 0.481 113 N N 3.759 122.575 118.700 0.194 0.000 2.171 113 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 113 N C 1.328 176.933 175.510 0.159 0.000 1.021 113 N CA 1.190 54.342 53.050 0.169 0.000 0.854 113 N CB -0.108 38.411 38.487 0.053 0.000 0.994 113 N HN 0.626 nan 8.380 nan 0.000 0.426 114 K N 0.603 121.082 120.400 0.132 0.000 2.148 114 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 114 K C 1.910 178.577 176.600 0.111 0.000 1.050 114 K CA 1.062 57.412 56.287 0.105 0.000 0.942 114 K CB -0.063 32.491 32.500 0.090 0.000 0.724 114 K HN 0.128 nan 8.250 nan 0.000 0.446 115 A N 0.299 123.203 122.820 0.140 0.000 1.968 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 115 A C 1.908 179.579 177.584 0.145 0.000 1.169 115 A CA 0.972 53.087 52.037 0.130 0.000 0.638 115 A CB -0.485 18.604 19.000 0.148 0.000 0.812 115 A HN 0.365 nan 8.150 nan 0.000 0.446 116 Y N 0.035 120.380 120.300 0.076 0.000 2.395 116 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 116 Y C 1.821 177.731 175.900 0.018 0.000 1.123 116 Y CA 1.055 59.180 58.100 0.041 0.000 1.227 116 Y CB 0.012 38.500 38.460 0.046 0.000 1.012 116 Y HN 0.209 nan 8.280 nan 0.000 0.552 117 L N -0.809 120.495 121.223 0.136 0.000 2.131 117 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 117 L C 2.306 179.174 176.870 -0.003 0.000 1.087 117 L CA 0.909 55.790 54.840 0.069 0.000 0.767 117 L CB -0.385 41.724 42.059 0.083 0.000 0.917 117 L HN 0.016 nan 8.230 nan 0.000 0.441 118 R N -0.107 120.394 120.500 0.002 0.000 2.193 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.229 118 R C 2.212 178.478 176.300 -0.056 0.000 1.110 118 R CA 0.983 57.073 56.100 -0.016 0.000 0.988 118 R CB -0.180 30.122 30.300 0.003 0.000 0.871 118 R HN 0.435 nan 8.270 nan 0.000 0.458 119 Q N 0.748 120.481 119.800 -0.111 0.000 2.230 119 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 119 Q C 1.608 177.508 176.000 -0.166 0.000 0.963 119 Q CA 1.022 56.722 55.803 -0.171 0.000 0.866 119 Q CB 0.231 28.778 28.738 -0.317 0.000 0.931 119 Q HN 0.378 nan 8.270 nan 0.000 0.452 120 L N 0.239 121.371 121.223 -0.150 0.000 2.463 120 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 120 L C 0.548 177.378 176.870 -0.068 0.000 1.088 120 L CA -0.055 54.716 54.840 -0.115 0.000 0.849 120 L CB 0.131 42.129 42.059 -0.103 0.000 1.012 120 L HN 0.128 nan 8.230 nan 0.000 0.468 121 Q N 2.385 122.155 119.800 -0.051 0.000 2.256 121 Q HA 0.014 4.354 4.340 -0.000 0.000 0.281 121 Q C -0.935 175.044 176.000 -0.035 0.000 1.162 121 Q CA 0.380 56.164 55.803 -0.032 0.000 0.943 121 Q CB 0.018 28.743 28.738 -0.021 0.000 1.195 121 Q HN 0.138 nan 8.270 nan 0.000 0.403 122 D N 1.426 121.807 120.400 -0.032 0.000 10.655 122 D HA -0.173 4.467 4.640 -0.000 0.000 0.358 122 D C -0.698 175.578 176.300 -0.039 0.000 3.091 122 D CA 0.302 54.284 54.000 -0.031 0.000 2.547 122 D CB -0.244 40.540 40.800 -0.026 0.000 1.197 122 D HN 0.753 nan 8.370 nan 0.000 0.966 123 N N -0.883 117.796 118.700 -0.035 0.000 2.537 123 N HA -0.166 4.574 4.740 -0.000 0.000 0.286 123 N C 1.171 176.653 175.510 -0.047 0.000 1.245 123 N CA 1.377 54.404 53.050 -0.039 0.000 0.704 123 N CB -1.246 37.215 38.487 -0.042 0.000 0.910 123 N HN 0.643 nan 8.380 nan 0.000 0.542 124 T N -1.867 112.662 114.554 -0.042 0.000 2.812 124 T HA 0.003 4.353 4.350 -0.000 0.000 0.264 124 T C -0.836 173.834 174.700 -0.050 0.000 1.042 124 T CA 0.846 62.918 62.100 -0.046 0.000 1.140 124 T CB -0.546 68.298 68.868 -0.039 0.000 0.870 124 T HN 0.151 nan 8.240 nan 0.000 0.445 125 P HA -0.082 nan 4.420 nan 0.000 0.218 125 P C 1.575 178.846 177.300 -0.049 0.000 1.147 125 P CA 0.610 63.685 63.100 -0.041 0.000 0.827 125 P CB -0.263 31.417 31.700 -0.034 0.000 0.778 126 L N -0.757 120.431 121.223 -0.059 0.000 2.109 126 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 126 L C 2.188 179.005 176.870 -0.088 0.000 1.086 126 L CA 1.824 56.620 54.840 -0.073 0.000 0.760 126 L CB -1.419 40.588 42.059 -0.086 0.000 0.910 126 L HN -0.119 nan 8.230 nan 0.000 0.437 127 A N -0.738 122.028 122.820 -0.090 0.000 1.930 127 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 127 A C 2.199 179.728 177.584 -0.091 0.000 1.175 127 A CA 1.619 53.595 52.037 -0.101 0.000 0.627 127 A CB -0.717 18.227 19.000 -0.094 0.000 0.815 127 A HN 0.479 nan 8.150 nan 0.000 0.443 128 L N -0.903 120.277 121.223 -0.072 0.000 2.156 128 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 128 L C 3.023 179.860 176.870 -0.056 0.000 1.095 128 L CA 0.823 55.626 54.840 -0.062 0.000 0.770 128 L CB -0.534 41.496 42.059 -0.048 0.000 0.914 128 L HN 0.420 nan 8.230 nan 0.000 0.439 129 A N 0.258 123.046 122.820 -0.053 0.000 1.933 129 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 129 A C 2.266 179.825 177.584 -0.042 0.000 1.175 129 A CA 1.387 53.399 52.037 -0.042 0.000 0.628 129 A CB -0.587 18.389 19.000 -0.040 0.000 0.814 129 A HN 0.351 nan 8.150 nan 0.000 0.444 130 L N -0.748 120.439 121.223 -0.060 0.000 2.093 130 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 130 L C 2.399 179.232 176.870 -0.062 0.000 1.085 130 L CA 0.779 55.584 54.840 -0.057 0.000 0.755 130 L CB -0.329 41.680 42.059 -0.082 0.000 0.904 130 L HN 0.372 nan 8.230 nan 0.000 0.435 131 L N -0.837 120.336 121.223 -0.082 0.000 2.201 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 131 L C 2.741 179.575 176.870 -0.060 0.000 1.105 131 L CA 0.835 55.622 54.840 -0.087 0.000 0.775 131 L CB -0.638 41.366 42.059 -0.091 0.000 0.913 131 L HN 0.236 nan 8.230 nan 0.000 0.440 132 A N -0.239 122.555 122.820 -0.043 0.000 1.872 132 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 132 A C 2.277 179.853 177.584 -0.015 0.000 1.187 132 A CA 1.111 53.132 52.037 -0.027 0.000 0.614 132 A CB -0.181 18.806 19.000 -0.020 0.000 0.826 132 A HN 0.128 nan 8.150 nan 0.000 0.442 133 K N 0.043 120.440 120.400 -0.004 0.000 2.211 133 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 133 K C 1.736 178.335 176.600 -0.003 0.000 1.050 133 K CA 0.748 57.048 56.287 0.023 0.000 0.945 133 K CB -0.492 32.041 32.500 0.055 0.000 0.732 133 K HN 0.542 nan 8.250 nan 0.000 0.451 134 L N 0.228 121.424 121.223 -0.045 0.000 2.240 134 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 134 L C 2.387 179.189 176.870 -0.112 0.000 1.106 134 L CA 0.731 55.493 54.840 -0.129 0.000 0.793 134 L CB -0.276 41.710 42.059 -0.122 0.000 0.927 134 L HN 0.093 nan 8.230 nan 0.000 0.446 135 S N -0.586 115.075 115.700 -0.064 0.000 2.470 135 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 135 S C 1.962 176.549 174.600 -0.021 0.000 1.006 135 S CA 1.179 59.350 58.200 -0.048 0.000 0.934 135 S CB -0.131 63.047 63.200 -0.036 0.000 0.778 135 S HN 0.570 nan 8.310 nan 0.000 0.517 136 T N -0.677 113.881 114.554 0.007 0.000 3.113 136 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 136 T C 1.407 176.199 174.700 0.154 0.000 1.143 136 T CA 0.225 62.369 62.100 0.074 0.000 1.090 136 T CB -0.425 68.490 68.868 0.077 0.000 0.922 136 T HN 0.324 nan 8.240 nan 0.000 0.521 137 R N 0.345 120.841 120.500 -0.007 0.000 2.346 137 R HA 0.302 4.641 4.340 -0.000 0.000 0.199 137 R C 1.625 177.733 176.300 -0.319 0.000 1.015 137 R CA -0.004 55.963 56.100 -0.221 0.000 1.058 137 R CB -0.508 29.639 30.300 -0.255 0.000 0.921 137 R HN 0.422 nan 8.270 nan 0.000 0.475 138 L N 0.802 121.959 121.223 -0.110 0.000 2.265 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 138 L C 2.536 179.360 176.870 -0.076 0.000 1.117 138 L CA 1.019 55.812 54.840 -0.078 0.000 0.782 138 L CB -0.505 41.549 42.059 -0.008 0.000 0.914 138 L HN 0.445 nan 8.230 nan 0.000 0.441 139 H N -0.811 118.253 119.070 -0.009 0.000 2.456 139 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 139 H C 1.577 176.906 175.328 0.003 0.000 1.079 139 H CA 1.042 57.089 56.048 -0.001 0.000 1.322 139 H CB -0.255 29.508 29.762 0.002 0.000 1.388 139 H HN 0.504 nan 8.280 nan 0.000 0.538 140 Q N 0.670 120.169 119.800 -0.501 0.000 2.187 140 Q HA 0.036 4.375 4.340 -0.000 0.000 0.199 140 Q C 2.443 178.372 176.000 -0.118 0.000 0.957 140 Q CA 0.353 55.997 55.803 -0.265 0.000 0.857 140 Q CB 0.185 28.728 28.738 -0.324 0.000 0.929 140 Q HN 0.462 nan 8.270 nan 0.000 0.453 141 R N 0.368 120.799 120.500 -0.116 0.000 2.092 141 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 141 R C 2.130 178.417 176.300 -0.022 0.000 1.119 141 R CA 1.091 57.157 56.100 -0.056 0.000 0.970 141 R CB -0.228 30.041 30.300 -0.051 0.000 0.864 141 R HN 0.276 nan 8.270 nan 0.000 0.440 142 I N 0.866 121.429 120.570 -0.012 0.000 2.394 142 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 142 I C 1.416 177.541 176.117 0.013 0.000 1.136 142 I CA 1.084 62.390 61.300 0.010 0.000 1.425 142 I CB -0.253 37.764 38.000 0.027 0.000 1.079 142 I HN 0.018 nan 8.210 nan 0.000 0.425 143 D N 0.778 121.187 120.400 0.014 0.000 2.264 143 D HA -0.132 4.507 4.640 -0.000 0.000 0.208 143 D C 2.081 178.389 176.300 0.013 0.000 0.966 143 D CA 0.830 54.842 54.000 0.020 0.000 0.864 143 D CB -0.095 40.723 40.800 0.030 0.000 0.933 143 D HN 0.384 nan 8.370 nan 0.000 0.499 144 E N 0.642 120.845 120.200 0.006 0.000 2.047 144 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 144 E C 2.503 179.112 176.600 0.016 0.000 0.987 144 E CA 0.365 56.771 56.400 0.010 0.000 0.799 144 E CB -0.223 29.480 29.700 0.005 0.000 0.752 144 E HN 0.400 nan 8.360 nan 0.000 0.449 145 I N 1.226 121.804 120.570 0.014 0.000 2.315 145 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 145 I C 2.293 178.419 176.117 0.014 0.000 1.117 145 I CA 0.992 62.302 61.300 0.018 0.000 1.404 145 I CB -0.308 37.702 38.000 0.017 0.000 1.071 145 I HN 0.068 nan 8.210 nan 0.000 0.419 146 E N 0.618 120.824 120.200 0.010 0.000 2.077 146 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 146 E C 2.217 178.821 176.600 0.006 0.000 0.989 146 E CA 2.101 58.504 56.400 0.004 0.000 0.800 146 E CB -0.109 29.594 29.700 0.005 0.000 0.746 146 E HN 0.602 nan 8.360 nan 0.000 0.452 147 T N -0.749 113.813 114.554 0.014 0.000 2.985 147 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 147 T C 1.968 176.686 174.700 0.030 0.000 1.076 147 T CA 0.420 62.531 62.100 0.018 0.000 1.135 147 T CB -0.179 68.701 68.868 0.020 0.000 0.890 147 T HN 0.027 nan 8.240 nan 0.000 0.480 148 L N 1.829 123.073 121.223 0.034 0.000 2.109 148 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 148 L C 3.187 180.089 176.870 0.054 0.000 1.086 148 L CA 1.339 56.208 54.840 0.048 0.000 0.760 148 L CB -0.462 41.623 42.059 0.042 0.000 0.910 148 L HN 0.470 nan 8.230 nan 0.000 0.437 149 S N -0.167 115.553 115.700 0.034 0.000 2.371 149 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 149 S C 1.928 176.544 174.600 0.026 0.000 1.029 149 S CA 0.731 58.946 58.200 0.025 0.000 0.978 149 S CB -0.688 62.508 63.200 -0.007 0.000 0.833 149 S HN 0.333 nan 8.310 nan 0.000 0.466 150 L N 1.235 122.468 121.223 0.016 0.000 2.201 150 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 150 L C 2.878 179.766 176.870 0.030 0.000 1.105 150 L CA 1.374 56.219 54.840 0.009 0.000 0.775 150 L CB -0.419 41.633 42.059 -0.011 0.000 0.913 150 L HN 0.399 nan 8.230 nan 0.000 0.440 151 K N 0.209 120.648 120.400 0.064 0.000 2.044 151 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 151 K C 1.882 178.645 176.600 0.272 0.000 1.049 151 K CA 1.082 57.443 56.287 0.124 0.000 0.945 151 K CB 0.095 32.690 32.500 0.157 0.000 0.724 151 K HN 0.275 nan 8.250 nan 0.000 0.440 152 N N 1.002 119.836 118.700 0.223 0.000 2.166 152 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 152 N C 1.726 177.302 175.510 0.110 0.000 1.019 152 N CA 1.267 54.436 53.050 0.199 0.000 0.856 152 N CB -0.258 38.283 38.487 0.089 0.000 0.993 152 N HN 0.272 nan 8.380 nan 0.000 0.426 153 A N 0.945 123.812 122.820 0.080 0.000 1.902 153 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 153 A C 2.427 180.077 177.584 0.110 0.000 1.181 153 A CA 2.307 54.384 52.037 0.067 0.000 0.623 153 A CB -1.164 17.868 19.000 0.053 0.000 0.818 153 A HN 0.513 nan 8.150 nan 0.000 0.443 154 T N -3.049 111.581 114.554 0.127 0.000 2.833 154 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 154 T C 1.763 176.556 174.700 0.156 0.000 1.054 154 T CA 1.513 63.760 62.100 0.246 0.000 1.135 154 T CB -0.726 68.235 68.868 0.155 0.000 0.869 154 T HN 0.606 nan 8.240 nan 0.000 0.466 155 H N 0.952 120.101 119.070 0.131 0.000 2.389 155 H HA 0.104 4.659 4.556 -0.000 0.000 0.299 155 H C 2.640 177.973 175.328 0.009 0.000 1.081 155 H CA 1.596 57.691 56.048 0.078 0.000 1.345 155 H CB -0.110 29.709 29.762 0.097 0.000 1.393 155 H HN 0.387 nan 8.280 nan 0.000 0.520 156 R N 0.814 121.344 120.500 0.049 0.000 2.062 156 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 156 R C 2.344 178.699 176.300 0.092 0.000 1.128 156 R CA 1.010 57.084 56.100 -0.043 0.000 0.960 156 R CB -0.127 30.105 30.300 -0.113 0.000 0.855 156 R HN 0.004 nan 8.270 nan 0.000 0.432 157 V N 0.656 120.649 119.914 0.132 0.000 2.282 157 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 157 V C 2.411 178.512 176.094 0.011 0.000 1.057 157 V CA 1.911 64.291 62.300 0.134 0.000 1.032 157 V CB -0.419 31.479 31.823 0.124 0.000 0.645 157 V HN 0.206 nan 8.190 nan 0.000 0.447 158 V N -0.109 119.712 119.914 -0.154 0.000 2.343 158 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 158 V C 2.556 178.592 176.094 -0.097 0.000 1.051 158 V CA 2.394 64.545 62.300 -0.248 0.000 1.036 158 V CB -0.854 30.751 31.823 -0.363 0.000 0.654 158 V HN 0.504 nan 8.190 nan 0.000 0.451 159 R N -1.220 119.247 120.500 -0.055 0.000 2.096 159 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 159 R C 2.288 178.535 176.300 -0.088 0.000 1.127 159 R CA 1.785 57.840 56.100 -0.075 0.000 0.968 159 R CB -0.259 29.986 30.300 -0.091 0.000 0.861 159 R HN 0.517 nan 8.270 nan 0.000 0.440 160 Y N 0.414 120.700 120.300 -0.022 0.000 2.337 160 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 160 Y C 1.984 177.870 175.900 -0.023 0.000 1.123 160 Y CA 0.950 59.038 58.100 -0.019 0.000 1.201 160 Y CB 0.038 38.487 38.460 -0.020 0.000 1.011 160 Y HN 0.027 nan 8.280 nan 0.000 0.545 161 L N -1.278 120.010 121.223 0.108 0.000 2.131 161 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 161 L C 2.075 178.958 176.870 0.020 0.000 1.087 161 L CA 0.764 55.629 54.840 0.041 0.000 0.767 161 L CB -0.534 41.511 42.059 -0.024 0.000 0.917 161 L HN 0.194 nan 8.230 nan 0.000 0.441 162 L N -0.129 121.093 121.223 -0.002 0.000 2.141 162 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 162 L C 2.700 179.585 176.870 0.026 0.000 1.094 162 L CA 1.750 56.585 54.840 -0.008 0.000 0.763 162 L CB -0.628 41.414 42.059 -0.028 0.000 0.908 162 L HN 0.456 nan 8.230 nan 0.000 0.437 163 T N -3.502 111.083 114.554 0.051 0.000 3.067 163 T HA 0.010 4.360 4.350 -0.000 0.000 0.261 163 T C 1.530 176.334 174.700 0.173 0.000 1.110 163 T CA 0.496 62.655 62.100 0.098 0.000 1.113 163 T CB -0.012 68.894 68.868 0.063 0.000 0.917 163 T HN 0.255 nan 8.240 nan 0.000 0.499 164 L N -0.187 121.112 121.223 0.126 0.000 2.664 164 L HA 0.521 4.861 4.340 -0.000 0.000 0.233 164 L C 2.605 179.530 176.870 0.092 0.000 1.113 164 L CA 0.271 55.188 54.840 0.128 0.000 0.896 164 L CB -0.061 42.050 42.059 0.086 0.000 1.163 164 L HN 0.287 nan 8.230 nan 0.000 0.497 165 A N 0.044 122.895 122.820 0.051 0.000 2.251 165 A HA 0.356 4.676 4.320 -0.000 0.000 0.209 165 A C 2.013 179.577 177.584 -0.033 0.000 1.187 165 A CA 0.967 53.009 52.037 0.008 0.000 0.823 165 A CB -0.146 18.850 19.000 -0.007 0.000 0.846 165 A HN 0.285 nan 8.150 nan 0.000 0.486 166 A N -1.403 121.377 122.820 -0.066 0.000 2.252 166 A HA 0.220 4.540 4.320 -0.000 0.000 0.213 166 A C 0.740 178.038 177.584 -0.476 0.000 1.188 166 A CA 0.070 51.949 52.037 -0.263 0.000 0.863 166 A CB -0.048 18.754 19.000 -0.331 0.000 0.893 166 A HN 0.514 nan 8.150 nan 0.000 0.495 167 H N 0.145 119.215 119.070 -0.001 0.000 2.471 167 H HA 0.532 5.088 4.556 -0.000 0.000 0.234 167 H C 0.360 175.689 175.328 0.001 0.000 1.388 167 H CA 0.116 56.164 56.048 0.000 0.000 1.198 167 H CB -0.217 29.546 29.762 0.002 0.000 1.714 167 H HN 0.659 nan 8.280 nan 0.000 0.536 168 A N 1.959 124.812 122.820 0.055 0.000 2.443 168 A HA -0.147 4.173 4.320 -0.000 0.000 0.686 168 A C -2.666 174.941 177.584 0.037 0.000 0.144 168 A CA -0.663 51.397 52.037 0.038 0.000 0.033 168 A CB -1.048 17.977 19.000 0.042 0.000 3.972 168 A HN 0.382 nan 8.150 nan 0.000 0.548 169 P HA 0.610 nan 4.420 nan 0.000 0.301 169 P C 1.346 178.657 177.300 0.018 0.000 1.309 169 P CA 1.109 64.220 63.100 0.019 0.000 0.782 169 P CB 0.836 32.543 31.700 0.012 0.000 1.282 170 G N -0.030 108.779 108.800 0.014 0.000 5.359 170 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.333 170 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.333 170 G C 0.161 175.067 174.900 0.010 0.000 1.365 170 G CA 0.322 45.428 45.100 0.011 0.000 1.008 170 G HN 0.637 nan 8.290 nan 0.000 0.816 171 E N 2.579 122.787 120.200 0.013 0.000 1.972 171 E HA 0.227 4.576 4.350 -0.000 0.000 0.292 171 E C -0.532 176.077 176.600 0.016 0.000 1.193 171 E CA -0.339 56.067 56.400 0.011 0.000 1.228 171 E CB -0.182 29.524 29.700 0.010 0.000 1.167 171 E HN 0.355 nan 8.360 nan 0.000 0.479 172 N N 1.502 120.211 118.700 0.015 0.000 2.508 172 N HA 0.053 4.793 4.740 -0.000 0.000 0.253 172 N C -1.083 174.431 175.510 0.007 0.000 1.145 172 N CA -0.019 53.044 53.050 0.022 0.000 0.973 172 N CB 0.498 39.000 38.487 0.026 0.000 1.305 172 N HN 0.244 nan 8.380 nan 0.000 0.506 173 C N 2.568 121.867 119.300 -0.002 0.000 3.495 173 C HA 0.416 4.876 4.460 -0.000 0.000 0.201 173 C C 0.200 175.155 174.990 -0.057 0.000 1.408 173 C CA -0.642 58.363 59.018 -0.023 0.000 1.367 173 C CB -1.106 26.623 27.740 -0.019 0.000 1.845 173 C HN 0.559 nan 8.230 nan 0.000 0.500 174 R N 1.271 121.721 120.500 -0.084 0.000 2.523 174 R HA 0.637 4.977 4.340 -0.000 0.000 0.278 174 R C -1.813 174.388 176.300 -0.164 0.000 1.150 174 R CA -0.146 55.836 56.100 -0.197 0.000 0.987 174 R CB 0.805 30.841 30.300 -0.439 0.000 1.232 174 R HN 0.191 nan 8.270 nan 0.000 0.424 175 V N 5.218 125.054 119.914 -0.129 0.000 2.417 175 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 175 V C 0.531 176.580 176.094 -0.076 0.000 1.024 175 V CA -0.423 61.836 62.300 -0.069 0.000 0.861 175 V CB 1.746 33.549 31.823 -0.033 0.000 0.985 175 V HN 0.873 nan 8.190 nan 0.000 0.436 176 E N 3.308 123.483 120.200 -0.041 0.000 2.244 176 E HA 0.236 4.586 4.350 -0.000 0.000 0.196 176 E C 0.267 176.858 176.600 -0.015 0.000 0.939 176 E CA 0.151 56.541 56.400 -0.015 0.000 0.884 176 E CB 0.475 30.201 29.700 0.044 0.000 0.850 176 E HN 0.661 nan 8.360 nan 0.000 0.481 177 I N 2.333 122.889 120.570 -0.023 0.000 2.588 177 I HA 0.018 4.188 4.170 -0.000 0.000 0.283 177 I C -1.829 174.270 176.117 -0.031 0.000 1.119 177 I CA -1.204 60.077 61.300 -0.033 0.000 1.419 177 I CB 0.192 38.159 38.000 -0.056 0.000 1.394 177 I HN -0.113 nan 8.210 nan 0.000 0.562 178 P HA 0.073 nan 4.420 nan 0.000 0.211 178 P C 0.030 177.321 177.300 -0.014 0.000 1.150 178 P CA 0.344 63.434 63.100 -0.017 0.000 0.896 178 P CB 0.196 31.889 31.700 -0.013 0.000 0.764 179 V N 0.204 120.110 119.914 -0.013 0.000 2.834 179 V HA 0.331 4.450 4.120 -0.000 0.000 0.301 179 V C 1.594 177.682 176.094 -0.010 0.000 1.066 179 V CA 0.207 62.505 62.300 -0.002 0.000 1.052 179 V CB 0.434 32.259 31.823 0.003 0.000 1.021 179 V HN 0.072 nan 8.190 nan 0.000 0.480 180 A N 1.953 124.781 122.820 0.014 0.000 2.015 180 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 180 A C 1.981 179.546 177.584 -0.031 0.000 1.163 180 A CA 1.220 53.256 52.037 -0.001 0.000 0.646 180 A CB -0.377 18.673 19.000 0.085 0.000 0.806 180 A HN 0.874 nan 8.150 nan 0.000 0.448 181 K N -0.933 119.474 120.400 0.012 0.000 2.296 181 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 181 K C 2.044 178.615 176.600 -0.049 0.000 1.048 181 K CA 1.017 57.304 56.287 0.001 0.000 0.966 181 K CB 0.039 32.560 32.500 0.035 0.000 0.754 181 K HN 0.448 nan 8.250 nan 0.000 0.466 182 Q N 1.269 121.039 119.800 -0.050 0.000 2.369 182 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 182 Q C 1.447 177.384 176.000 -0.105 0.000 0.963 182 Q CA 1.094 56.856 55.803 -0.068 0.000 0.894 182 Q CB -0.060 28.649 28.738 -0.049 0.000 0.965 182 Q HN 0.316 nan 8.270 nan 0.000 0.475 183 L N -1.779 119.374 121.223 -0.116 0.000 2.509 183 L HA 0.081 4.421 4.340 -0.000 0.000 0.222 183 L C 1.770 178.526 176.870 -0.189 0.000 1.123 183 L CA 0.004 54.760 54.840 -0.142 0.000 0.856 183 L CB -0.163 41.805 42.059 -0.151 0.000 0.985 183 L HN -0.033 nan 8.230 nan 0.000 0.456 184 V N 0.575 120.353 119.914 -0.228 0.000 2.379 184 V HA -0.060 4.060 4.120 -0.000 0.000 0.243 184 V C 2.712 178.433 176.094 -0.621 0.000 1.035 184 V CA 1.667 63.740 62.300 -0.378 0.000 1.035 184 V CB -0.580 31.153 31.823 -0.149 0.000 0.673 184 V HN 0.447 nan 8.190 nan 0.000 0.457 185 A N 0.542 123.163 122.820 -0.332 0.000 2.168 185 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 185 A C 2.221 179.645 177.584 -0.267 0.000 1.152 185 A CA 1.297 53.177 52.037 -0.261 0.000 0.716 185 A CB -0.806 18.108 19.000 -0.144 0.000 0.794 185 A HN 0.530 nan 8.150 nan 0.000 0.465 186 G N -0.460 108.158 108.800 -0.304 0.000 2.448 186 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 186 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 186 G C 1.269 176.098 174.900 -0.119 0.000 1.135 186 G CA 1.076 46.070 45.100 -0.176 0.000 0.784 186 G HN 0.887 nan 8.290 nan 0.000 0.543 187 H N -1.382 117.646 119.070 -0.070 0.000 2.827 187 H HA 0.352 4.908 4.556 -0.000 0.000 0.269 187 H C 0.281 175.504 175.328 -0.174 0.000 1.031 187 H CA -0.318 55.691 56.048 -0.065 0.000 1.202 187 H CB 0.303 30.058 29.762 -0.011 0.000 1.511 187 H HN 0.114 nan 8.280 nan 0.000 0.517 188 L N 1.925 123.004 121.223 -0.240 0.000 3.272 188 L HA -0.222 4.118 4.340 -0.000 0.000 0.701 188 L C -0.459 176.367 176.870 -0.073 0.000 1.155 188 L CA 0.686 55.426 54.840 -0.167 0.000 1.249 188 L CB -1.281 40.680 42.059 -0.164 0.000 1.796 188 L HN 0.533 nan 8.230 nan 0.000 0.896 189 S N 0.789 116.462 115.700 -0.046 0.000 2.636 189 S HA 0.708 5.178 4.470 -0.000 0.000 0.266 189 S C -0.383 174.248 174.600 0.051 0.000 1.147 189 S CA -0.720 57.522 58.200 0.070 0.000 0.815 189 S CB 1.372 64.724 63.200 0.253 0.000 1.119 189 S HN 0.318 nan 8.310 nan 0.000 0.470 190 I N 2.457 123.076 120.570 0.081 0.000 2.945 190 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 190 I C 1.621 177.808 176.117 0.116 0.000 1.093 190 I CA -0.143 61.203 61.300 0.078 0.000 1.336 190 I CB 0.500 38.545 38.000 0.076 0.000 1.435 190 I HN 0.766 nan 8.210 nan 0.000 0.593 191 Q N 2.869 122.741 119.800 0.120 0.000 2.123 191 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 191 Q C -0.808 175.367 176.000 0.291 0.000 0.966 191 Q CA 1.080 56.994 55.803 0.185 0.000 0.845 191 Q CB -0.806 28.048 28.738 0.194 0.000 0.907 191 Q HN 0.608 nan 8.270 nan 0.000 0.439 192 P HA -0.142 nan 4.420 nan 0.000 0.221 192 P C 0.318 177.751 177.300 0.221 0.000 1.150 192 P CA 1.238 64.473 63.100 0.225 0.000 0.800 192 P CB 0.087 31.862 31.700 0.125 0.000 0.787 193 E N -0.291 120.017 120.200 0.179 0.000 2.285 193 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 193 E C 2.039 178.727 176.600 0.145 0.000 0.997 193 E CA 1.557 58.050 56.400 0.154 0.000 0.845 193 E CB -0.448 29.326 29.700 0.124 0.000 0.782 193 E HN 0.423 nan 8.360 nan 0.000 0.491 194 T N -0.673 113.964 114.554 0.138 0.000 2.732 194 T HA -0.129 4.220 4.350 -0.000 0.000 0.261 194 T C 1.764 176.460 174.700 -0.006 0.000 1.040 194 T CA 0.723 62.837 62.100 0.023 0.000 1.145 194 T CB -0.647 68.177 68.868 -0.073 0.000 0.866 194 T HN 0.024 nan 8.240 nan 0.000 0.427 195 F N 2.893 122.903 119.950 0.100 0.000 2.216 195 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 195 F C 3.133 178.949 175.800 0.027 0.000 1.085 195 F CA 1.310 59.358 58.000 0.081 0.000 1.326 195 F CB -0.615 38.418 39.000 0.056 0.000 1.027 195 F HN 0.361 nan 8.300 nan 0.000 0.497 196 S N 0.142 115.957 115.700 0.192 0.000 2.387 196 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 196 S C 2.041 176.641 174.600 0.000 0.000 1.026 196 S CA 0.642 58.860 58.200 0.031 0.000 0.972 196 S CB -0.534 62.746 63.200 0.134 0.000 0.814 196 S HN 0.330 nan 8.310 nan 0.000 0.477 197 R N 0.766 121.388 120.500 0.203 0.000 2.096 197 R HA 0.143 4.483 4.340 -0.000 0.000 0.235 197 R C 2.235 178.653 176.300 0.197 0.000 1.127 197 R CA 1.680 57.958 56.100 0.297 0.000 0.968 197 R CB -0.521 29.873 30.300 0.156 0.000 0.861 197 R HN 0.497 nan 8.270 nan 0.000 0.440 198 I N 0.084 120.733 120.570 0.133 0.000 2.439 198 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 198 I C 2.123 178.291 176.117 0.085 0.000 1.139 198 I CA 0.773 62.154 61.300 0.134 0.000 1.438 198 I CB -0.144 37.980 38.000 0.208 0.000 1.085 198 I HN 0.157 nan 8.210 nan 0.000 0.427 199 M N -0.138 119.450 119.600 -0.019 0.000 2.296 199 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 199 M C 2.142 178.366 176.300 -0.126 0.000 1.064 199 M CA 1.821 57.047 55.300 -0.124 0.000 1.109 199 M CB -1.304 31.162 32.600 -0.222 0.000 1.396 199 M HN 0.315 nan 8.290 nan 0.000 0.430 200 H N -0.635 118.457 119.070 0.037 0.000 2.423 200 H HA 0.027 4.583 4.556 -0.000 0.000 0.297 200 H C 1.978 177.315 175.328 0.016 0.000 1.075 200 H CA 0.820 56.883 56.048 0.025 0.000 1.342 200 H CB 0.158 29.937 29.762 0.028 0.000 1.395 200 H HN 0.165 nan 8.280 nan 0.000 0.530 201 R N 0.531 121.101 120.500 0.117 0.000 2.193 201 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 201 R C 2.039 178.358 176.300 0.031 0.000 1.055 201 R CA 0.410 56.542 56.100 0.054 0.000 0.995 201 R CB -0.323 29.981 30.300 0.007 0.000 0.893 201 R HN 0.401 nan 8.270 nan 0.000 0.459 202 L N -0.600 120.642 121.223 0.032 0.000 2.027 202 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 202 L C 2.445 179.326 176.870 0.019 0.000 1.074 202 L CA 1.597 56.450 54.840 0.022 0.000 0.745 202 L CB -0.901 41.165 42.059 0.011 0.000 0.898 202 L HN 0.230 nan 8.230 nan 0.000 0.433 203 G N -0.586 108.229 108.800 0.025 0.000 2.443 203 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 203 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 203 G C 0.969 175.885 174.900 0.027 0.000 1.131 203 G CA 0.535 45.651 45.100 0.026 0.000 0.775 203 G HN 0.300 nan 8.290 nan 0.000 0.547 204 D N 0.414 120.834 120.400 0.032 0.000 2.347 204 D HA 0.067 4.707 4.640 -0.000 0.000 0.215 204 D C 0.588 176.897 176.300 0.015 0.000 0.976 204 D CA 0.175 54.190 54.000 0.025 0.000 0.884 204 D CB -0.039 40.779 40.800 0.029 0.000 0.915 204 D HN 0.486 nan 8.370 nan 0.000 0.526 205 E N -1.326 118.881 120.200 0.012 0.000 2.266 205 E HA -0.142 4.207 4.350 -0.000 0.000 0.209 205 E C 0.746 177.345 176.600 -0.001 0.000 1.286 205 E CA 0.218 56.622 56.400 0.006 0.000 0.677 205 E CB -1.342 28.361 29.700 0.006 0.000 1.173 205 E HN 0.436 nan 8.360 nan 0.000 0.384 206 G N -0.051 108.744 108.800 -0.008 0.000 2.597 206 G HA2 0.387 4.347 3.960 -0.000 0.000 0.196 206 G HA3 0.387 4.347 3.960 -0.000 0.000 0.196 206 G C 0.378 175.253 174.900 -0.041 0.000 1.176 206 G CA -0.048 45.039 45.100 -0.021 0.000 0.747 206 G HN 0.192 nan 8.290 nan 0.000 0.821 207 I N 1.529 122.072 120.570 -0.046 0.000 2.582 207 I HA 0.434 4.603 4.170 -0.000 0.000 0.292 207 I C -0.964 175.137 176.117 -0.027 0.000 1.066 207 I CA -0.939 60.319 61.300 -0.070 0.000 1.053 207 I CB 2.776 40.686 38.000 -0.151 0.000 1.241 207 I HN -0.142 nan 8.210 nan 0.000 0.421 208 I N 4.479 125.035 120.570 -0.023 0.000 2.315 208 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 208 I C 0.357 176.492 176.117 0.030 0.000 1.006 208 I CA -0.484 60.825 61.300 0.014 0.000 1.265 208 I CB 0.587 38.590 38.000 0.006 0.000 1.387 208 I HN 0.529 nan 8.210 nan 0.000 0.475 209 H N 7.671 126.734 119.070 -0.011 0.000 2.848 209 H HA 0.403 4.959 4.556 -0.000 0.000 0.317 209 H C -1.015 174.322 175.328 0.015 0.000 1.046 209 H CA 0.340 56.392 56.048 0.006 0.000 1.470 209 H CB 0.751 30.523 29.762 0.016 0.000 1.483 209 H HN 0.457 nan 8.280 nan 0.000 0.548 210 L N 3.414 124.508 121.223 -0.215 0.000 2.350 210 L HA 0.151 4.491 4.340 -0.000 0.000 0.260 210 L C -0.231 176.576 176.870 -0.106 0.000 1.015 210 L CA -1.181 53.612 54.840 -0.078 0.000 0.821 210 L CB 2.037 44.062 42.059 -0.056 0.000 1.370 210 L HN 0.538 nan 8.230 nan 0.000 0.416 211 D N 2.202 122.599 120.400 -0.005 0.000 2.489 211 D HA 0.300 4.940 4.640 -0.000 0.000 0.237 211 D C 1.078 177.377 176.300 -0.002 0.000 1.212 211 D CA 1.042 55.055 54.000 0.022 0.000 1.058 211 D CB 0.297 41.123 40.800 0.044 0.000 1.098 211 D HN 0.831 nan 8.370 nan 0.000 0.509 212 G N 1.804 110.589 108.800 -0.025 0.000 2.157 212 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 212 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 212 G C 0.492 175.373 174.900 -0.032 0.000 0.979 212 G CA -0.319 44.770 45.100 -0.018 0.000 0.650 212 G HN 0.473 nan 8.290 nan 0.000 0.529 213 R N -0.320 120.149 120.500 -0.052 0.000 2.888 213 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 213 R C -0.969 175.298 176.300 -0.056 0.000 1.020 213 R CA -0.806 55.268 56.100 -0.043 0.000 0.963 213 R CB 1.494 31.773 30.300 -0.035 0.000 1.197 213 R HN 0.269 nan 8.270 nan 0.000 0.481 214 E N 1.733 121.915 120.200 -0.029 0.000 2.283 214 E HA 0.370 4.720 4.350 -0.000 0.000 0.258 214 E C -1.083 175.496 176.600 -0.035 0.000 0.893 214 E CA -0.239 56.144 56.400 -0.029 0.000 0.798 214 E CB 2.033 31.762 29.700 0.049 0.000 1.242 214 E HN 0.305 nan 8.360 nan 0.000 0.414 215 I N 2.590 123.130 120.570 -0.049 0.000 2.418 215 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 215 I C -0.001 176.088 176.117 -0.048 0.000 1.008 215 I CA -0.792 60.486 61.300 -0.038 0.000 1.104 215 I CB 1.802 39.787 38.000 -0.025 0.000 1.264 215 I HN 0.438 nan 8.210 nan 0.000 0.438 216 S N 5.573 121.246 115.700 -0.044 0.000 2.586 216 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 216 S C 0.786 175.369 174.600 -0.028 0.000 1.281 216 S CA -0.686 57.485 58.200 -0.048 0.000 1.035 216 S CB 1.772 64.945 63.200 -0.046 0.000 0.962 216 S HN 0.552 nan 8.310 nan 0.000 0.512 217 I N 0.728 121.282 120.570 -0.026 0.000 2.339 217 I HA 0.188 4.358 4.170 -0.000 0.000 0.245 217 I C 0.168 176.278 176.117 -0.012 0.000 1.096 217 I CA 0.823 62.114 61.300 -0.015 0.000 1.408 217 I CB -0.049 37.944 38.000 -0.011 0.000 1.092 217 I HN 0.470 nan 8.210 nan 0.000 0.423 218 L N 0.919 122.132 121.223 -0.016 0.000 2.568 218 L HA 0.237 4.577 4.340 -0.000 0.000 0.262 218 L C -0.293 176.571 176.870 -0.011 0.000 0.980 218 L CA -0.335 54.499 54.840 -0.010 0.000 0.882 218 L CB 2.031 44.088 42.059 -0.005 0.000 1.198 218 L HN -0.060 nan 8.230 nan 0.000 0.425 219 D N 1.094 121.489 120.400 -0.008 0.000 2.310 219 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 219 D C 1.784 178.086 176.300 0.004 0.000 0.965 219 D CA 0.979 54.976 54.000 -0.005 0.000 0.879 219 D CB 0.337 41.138 40.800 0.001 0.000 0.921 219 D HN 0.481 nan 8.370 nan 0.000 0.510 220 R N 0.661 121.164 120.500 0.005 0.000 2.075 220 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 220 R C 2.026 178.334 176.300 0.014 0.000 1.126 220 R CA 0.866 56.972 56.100 0.010 0.000 0.963 220 R CB -0.099 30.206 30.300 0.009 0.000 0.858 220 R HN 0.275 nan 8.270 nan 0.000 0.435 221 E N 0.289 120.495 120.200 0.010 0.000 2.285 221 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 221 E C 1.975 178.586 176.600 0.018 0.000 0.997 221 E CA 0.467 56.874 56.400 0.013 0.000 0.845 221 E CB 0.107 29.811 29.700 0.007 0.000 0.782 221 E HN 0.287 nan 8.360 nan 0.000 0.491 222 R N 0.367 120.873 120.500 0.011 0.000 2.092 222 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 222 R C 2.141 178.468 176.300 0.045 0.000 1.119 222 R CA 0.827 56.935 56.100 0.014 0.000 0.970 222 R CB -0.148 30.144 30.300 -0.013 0.000 0.864 222 R HN 0.145 nan 8.270 nan 0.000 0.440 223 L N 0.402 121.652 121.223 0.045 0.000 2.418 223 L HA -0.036 4.303 4.340 -0.000 0.000 0.218 223 L C 1.703 178.632 176.870 0.099 0.000 1.125 223 L CA 0.993 55.874 54.840 0.068 0.000 0.835 223 L CB -0.020 42.067 42.059 0.045 0.000 0.953 223 L HN 0.145 nan 8.230 nan 0.000 0.454 224 E N -1.106 119.136 120.200 0.070 0.000 2.385 224 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 224 E C 2.096 178.733 176.600 0.061 0.000 1.013 224 E CA 0.516 56.952 56.400 0.059 0.000 0.866 224 E CB 0.030 29.750 29.700 0.033 0.000 0.832 224 E HN 0.499 nan 8.360 nan 0.000 0.500 225 C N 0.427 119.773 119.300 0.077 0.000 2.446 225 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 225 C C 2.232 177.283 174.990 0.101 0.000 1.366 225 C CA 0.168 59.228 59.018 0.071 0.000 1.763 225 C CB -0.881 26.900 27.740 0.069 0.000 1.929 225 C HN 0.423 nan 8.230 nan 0.000 0.509 226 F N 1.142 121.088 119.950 -0.007 0.000 2.262 226 F HA 0.169 4.696 4.527 -0.000 0.000 0.292 226 F C 0.999 176.788 175.800 -0.017 0.000 1.081 226 F CA 1.026 59.017 58.000 -0.014 0.000 1.355 226 F CB -0.140 38.853 39.000 -0.011 0.000 1.069 226 F HN 0.290 nan 8.300 nan 0.000 0.506 227 E N 0.000 120.208 120.200 0.013 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 227 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 227 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440