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_I 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.713 32.600 0.189 0.000 1.302 2 E N 2.522 122.711 120.200 -0.017 0.000 2.246 2 E HA 0.846 5.195 4.350 -0.001 0.000 0.266 2 E C -1.945 174.636 176.600 -0.032 0.000 0.880 2 E CA -0.278 56.010 56.400 -0.186 0.000 0.762 2 E CB 1.498 31.129 29.700 -0.115 0.000 1.180 2 E HN 0.403 nan 8.360 nan 0.000 0.416 3 F N 1.278 121.218 119.950 -0.016 0.000 2.641 3 F HA 0.706 5.232 4.527 -0.001 0.000 0.308 3 F C -1.101 174.729 175.800 0.049 0.000 1.105 3 F CA -1.193 56.813 58.000 0.011 0.000 0.964 3 F CB 1.191 40.196 39.000 0.010 0.000 1.294 3 F HN 0.332 nan 8.300 nan 0.000 0.442 4 Q N 1.254 121.206 119.800 0.253 0.000 3.097 4 Q HA -0.103 4.236 4.340 -0.001 0.000 0.068 4 Q C -0.221 175.852 176.000 0.123 0.000 1.636 4 Q CA 0.510 56.434 55.803 0.202 0.000 0.314 4 Q CB -0.302 28.632 28.738 0.327 0.000 0.590 4 Q HN 0.917 nan 8.270 nan 0.000 0.321 5 R N 1.741 122.280 120.500 0.064 0.000 2.356 5 R HA 0.140 4.479 4.340 -0.001 0.000 0.234 5 R C 1.514 177.813 176.300 -0.002 0.000 0.929 5 R CA 0.468 56.583 56.100 0.026 0.000 1.084 5 R CB 0.408 30.717 30.300 0.015 0.000 1.105 5 R HN 0.467 nan 8.270 nan 0.000 0.515 6 V N 0.187 120.080 119.914 -0.036 0.000 2.548 6 V HA -0.206 3.913 4.120 -0.001 0.000 0.249 6 V C 1.315 177.304 176.094 -0.176 0.000 1.055 6 V CA 1.843 64.065 62.300 -0.129 0.000 1.065 6 V CB -0.096 31.601 31.823 -0.211 0.000 0.681 6 V HN 0.364 nan 8.190 nan 0.000 0.462 7 H N -0.767 118.280 119.070 -0.038 0.000 2.470 7 H HA -0.014 4.541 4.556 -0.001 0.000 0.289 7 H C 2.146 177.373 175.328 -0.168 0.000 1.033 7 H CA 1.438 57.419 56.048 -0.111 0.000 1.331 7 H CB 0.058 29.658 29.762 -0.271 0.000 1.414 7 H HN 0.451 nan 8.280 nan 0.000 0.545 8 Q N 0.609 120.392 119.800 -0.029 0.000 2.187 8 Q HA -0.126 4.214 4.340 -0.001 0.000 0.199 8 Q C 2.137 178.100 176.000 -0.063 0.000 0.957 8 Q CA 1.090 56.846 55.803 -0.079 0.000 0.857 8 Q CB 0.198 28.903 28.738 -0.055 0.000 0.929 8 Q HN 0.288 nan 8.270 nan 0.000 0.453 9 Q N -0.414 119.369 119.800 -0.029 0.000 2.172 9 Q HA 0.017 4.357 4.340 -0.001 0.000 0.200 9 Q C 1.667 177.673 176.000 0.011 0.000 0.964 9 Q CA 1.155 56.955 55.803 -0.005 0.000 0.855 9 Q CB -0.039 28.701 28.738 0.003 0.000 0.918 9 Q HN 0.498 nan 8.270 nan 0.000 0.444 10 L N -0.647 120.585 121.223 0.015 0.000 2.156 10 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 10 L C 1.919 178.799 176.870 0.016 0.000 1.095 10 L CA 0.633 55.512 54.840 0.066 0.000 0.770 10 L CB -0.264 41.882 42.059 0.145 0.000 0.914 10 L HN 0.260 nan 8.230 nan 0.000 0.439 11 L N -0.722 120.419 121.223 -0.137 0.000 2.217 11 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 11 L C 2.546 179.406 176.870 -0.016 0.000 1.107 11 L CA 0.773 55.430 54.840 -0.306 0.000 0.783 11 L CB -0.413 41.221 42.059 -0.708 0.000 0.919 11 L HN 0.346 nan 8.230 nan 0.000 0.442 12 Q N 0.338 120.146 119.800 0.013 0.000 2.234 12 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 12 Q C 2.261 178.331 176.000 0.116 0.000 0.980 12 Q CA 1.903 57.750 55.803 0.074 0.000 0.869 12 Q CB 0.091 28.855 28.738 0.044 0.000 0.912 12 Q HN 0.598 nan 8.270 nan 0.000 0.436 13 S N -1.074 114.703 115.700 0.128 0.000 2.436 13 S HA -0.085 4.384 4.470 -0.001 0.000 0.228 13 S C 0.855 175.568 174.600 0.189 0.000 1.014 13 S CA -0.043 58.244 58.200 0.145 0.000 0.950 13 S CB -0.353 62.935 63.200 0.146 0.000 0.784 13 S HN 0.439 nan 8.310 nan 0.000 0.504 14 H N 2.102 121.258 119.070 0.143 0.000 2.707 14 H HA 0.092 4.648 4.556 -0.001 0.000 0.359 14 H C 1.486 176.859 175.328 0.075 0.000 1.113 14 H CA 0.923 57.051 56.048 0.133 0.000 1.422 14 H CB 0.770 30.664 29.762 0.219 0.000 1.443 14 H HN 0.601 nan 8.280 nan 0.000 0.591 15 H N 2.588 121.517 119.070 -0.236 0.000 2.423 15 H HA -0.037 4.518 4.556 -0.001 0.000 0.297 15 H C 1.869 177.176 175.328 -0.035 0.000 1.075 15 H CA 1.086 57.066 56.048 -0.113 0.000 1.342 15 H CB -0.141 29.514 29.762 -0.179 0.000 1.395 15 H HN 0.461 nan 8.280 nan 0.000 0.530 16 L N -0.417 120.673 121.223 -0.221 0.000 2.610 16 L HA 0.049 4.389 4.340 -0.001 0.000 0.232 16 L C 0.440 176.940 176.870 -0.617 0.000 1.149 16 L CA 0.561 55.197 54.840 -0.340 0.000 0.872 16 L CB -0.064 41.645 42.059 -0.582 0.000 0.992 16 L HN 0.303 nan 8.230 nan 0.000 0.447 17 F N -2.133 117.875 119.950 0.096 0.000 2.825 17 F HA 0.171 4.697 4.527 -0.002 0.000 0.322 17 F C 1.765 177.578 175.800 0.023 0.000 1.127 17 F CA -0.303 57.714 58.000 0.027 0.000 1.164 17 F CB 0.261 39.225 39.000 -0.059 0.000 1.101 17 F HN -0.083 nan 8.300 nan 0.000 0.529 18 E N 1.759 122.049 120.200 0.149 0.000 2.051 18 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 18 E C -0.435 176.205 176.600 0.066 0.000 0.979 18 E CA 0.932 57.395 56.400 0.105 0.000 0.803 18 E CB -0.931 28.823 29.700 0.090 0.000 0.761 18 E HN 0.245 nan 8.360 nan 0.000 0.451 19 P HA -0.056 nan 4.420 nan 0.000 0.225 19 P C 0.394 177.701 177.300 0.012 0.000 1.156 19 P CA 0.663 63.774 63.100 0.019 0.000 0.787 19 P CB 0.109 31.811 31.700 0.004 0.000 0.802 20 L N 0.993 122.230 121.223 0.024 0.000 2.426 20 L HA 0.105 4.445 4.340 -0.001 0.000 0.271 20 L C 1.124 178.007 176.870 0.022 0.000 1.169 20 L CA -0.394 54.454 54.840 0.014 0.000 0.836 20 L CB 0.308 42.390 42.059 0.038 0.000 1.112 20 L HN 0.025 nan 8.230 nan 0.000 0.465 21 S N 1.886 117.589 115.700 0.004 0.000 2.584 21 S HA 0.295 4.765 4.470 -0.001 0.000 0.273 21 S C -1.912 172.691 174.600 0.004 0.000 1.311 21 S CA -1.320 56.882 58.200 0.004 0.000 1.034 21 S CB 1.337 64.534 63.200 -0.004 0.000 0.939 21 S HN 0.394 nan 8.310 nan 0.000 0.513 22 P HA -0.118 nan 4.420 nan 0.000 0.217 22 P C 1.391 178.686 177.300 -0.008 0.000 1.148 22 P CA 0.695 63.794 63.100 -0.003 0.000 0.834 22 P CB -0.119 31.580 31.700 -0.002 0.000 0.783 23 V N -0.542 119.367 119.914 -0.008 0.000 2.358 23 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 23 V C 2.437 178.523 176.094 -0.012 0.000 1.047 23 V CA 1.775 64.069 62.300 -0.010 0.000 1.035 23 V CB -1.184 30.633 31.823 -0.010 0.000 0.658 23 V HN 0.182 nan 8.190 nan 0.000 0.452 24 Q N -0.532 119.260 119.800 -0.013 0.000 2.187 24 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 24 Q C 2.252 178.249 176.000 -0.004 0.000 0.957 24 Q CA 1.052 56.845 55.803 -0.017 0.000 0.857 24 Q CB -0.083 28.637 28.738 -0.031 0.000 0.929 24 Q HN 0.551 nan 8.270 nan 0.000 0.453 25 L N 0.308 121.533 121.223 0.003 0.000 2.217 25 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 25 L C 2.493 179.354 176.870 -0.014 0.000 1.107 25 L CA 0.950 55.794 54.840 0.008 0.000 0.783 25 L CB -0.265 41.793 42.059 -0.001 0.000 0.919 25 L HN 0.285 nan 8.230 nan 0.000 0.442 26 Q N 0.300 120.086 119.800 -0.023 0.000 2.172 26 Q HA -0.232 4.108 4.340 -0.001 0.000 0.200 26 Q C 2.066 178.045 176.000 -0.035 0.000 0.964 26 Q CA 1.279 57.058 55.803 -0.040 0.000 0.855 26 Q CB 0.174 28.891 28.738 -0.035 0.000 0.918 26 Q HN 0.462 nan 8.270 nan 0.000 0.444 27 E N -0.349 119.842 120.200 -0.015 0.000 2.216 27 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 27 E C 1.773 178.382 176.600 0.016 0.000 0.988 27 E CA 0.321 56.716 56.400 -0.007 0.000 0.834 27 E CB 0.165 29.862 29.700 -0.004 0.000 0.772 27 E HN 0.300 nan 8.360 nan 0.000 0.479 28 L N 0.466 121.716 121.223 0.044 0.000 2.131 28 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 28 L C 1.839 178.798 176.870 0.148 0.000 1.087 28 L CA 1.299 56.215 54.840 0.127 0.000 0.767 28 L CB -0.045 42.110 42.059 0.160 0.000 0.917 28 L HN 0.168 nan 8.230 nan 0.000 0.441 29 L N -0.865 120.385 121.223 0.045 0.000 2.313 29 L HA 0.018 4.358 4.340 -0.001 0.000 0.214 29 L C 2.481 179.253 176.870 -0.164 0.000 1.119 29 L CA 0.682 55.476 54.840 -0.076 0.000 0.809 29 L CB -0.690 41.272 42.059 -0.161 0.000 0.933 29 L HN 0.309 nan 8.230 nan 0.000 0.449 30 A N -1.128 121.629 122.820 -0.105 0.000 2.014 30 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 30 A C 2.314 179.845 177.584 -0.089 0.000 1.163 30 A CA 1.622 53.594 52.037 -0.109 0.000 0.652 30 A CB -0.245 18.715 19.000 -0.066 0.000 0.808 30 A HN 0.274 nan 8.150 nan 0.000 0.449 31 S N -0.032 115.632 115.700 -0.059 0.000 2.582 31 S HA 0.224 4.693 4.470 -0.001 0.000 0.234 31 S C 0.510 175.052 174.600 -0.098 0.000 0.961 31 S CA 0.350 58.520 58.200 -0.050 0.000 0.953 31 S CB -0.657 62.542 63.200 -0.002 0.000 0.800 31 S HN 0.658 nan 8.310 nan 0.000 0.471 32 S N 0.509 116.101 115.700 -0.179 0.000 2.593 32 S HA 0.708 5.177 4.470 -0.001 0.000 0.297 32 S C -1.085 173.346 174.600 -0.282 0.000 1.112 32 S CA -0.723 57.278 58.200 -0.331 0.000 1.043 32 S CB 1.771 64.593 63.200 -0.630 0.000 1.054 32 S HN 0.259 nan 8.310 nan 0.000 0.516 33 D N 0.227 120.474 120.400 -0.256 0.000 2.738 33 D HA 0.454 5.093 4.640 -0.001 0.000 0.237 33 D C -0.993 175.267 176.300 -0.066 0.000 1.123 33 D CA -0.659 53.258 54.000 -0.138 0.000 0.856 33 D CB 1.529 42.280 40.800 -0.081 0.000 1.552 33 D HN 0.501 nan 8.370 nan 0.000 0.480 34 L N 3.073 124.295 121.223 -0.002 0.000 2.456 34 L HA 0.404 4.744 4.340 -0.001 0.000 0.272 34 L C -0.914 175.986 176.870 0.048 0.000 1.189 34 L CA 0.156 55.050 54.840 0.091 0.000 0.846 34 L CB 0.979 43.098 42.059 0.101 0.000 1.111 34 L HN 0.271 nan 8.230 nan 0.000 0.475 35 V N 4.413 124.344 119.914 0.028 0.000 2.540 35 V HA 0.512 4.631 4.120 -0.001 0.000 0.302 35 V C -0.689 175.398 176.094 -0.011 0.000 1.035 35 V CA -0.800 61.513 62.300 0.023 0.000 0.873 35 V CB 1.811 33.673 31.823 0.065 0.000 0.992 35 V HN 0.750 nan 8.190 nan 0.000 0.428 36 N N 5.073 123.773 118.700 -0.000 0.000 2.623 36 N HA 0.569 5.308 4.740 -0.001 0.000 0.256 36 N C -1.145 174.356 175.510 -0.015 0.000 1.045 36 N CA -0.207 52.835 53.050 -0.013 0.000 0.863 36 N CB 1.815 40.301 38.487 -0.001 0.000 1.182 36 N HN 0.545 nan 8.380 nan 0.000 0.523 37 L N 0.886 122.090 121.223 -0.031 0.000 2.334 37 L HA 0.534 4.873 4.340 -0.001 0.000 0.276 37 L C 0.234 177.073 176.870 -0.052 0.000 1.014 37 L CA -0.898 53.917 54.840 -0.041 0.000 0.815 37 L CB 1.496 43.521 42.059 -0.057 0.000 1.268 37 L HN 0.208 nan 8.230 nan 0.000 0.428 38 D N 0.837 121.207 120.400 -0.052 0.000 2.507 38 D HA 0.180 4.820 4.640 -0.001 0.000 0.280 38 D C -0.216 176.036 176.300 -0.080 0.000 1.219 38 D CA -0.535 53.432 54.000 -0.056 0.000 1.085 38 D CB 0.681 41.456 40.800 -0.042 0.000 1.134 38 D HN 0.265 nan 8.370 nan 0.000 0.583 39 K N -0.204 120.150 120.400 -0.077 0.000 2.379 39 K HA 0.331 4.651 4.320 -0.001 0.000 0.284 39 K C 0.640 177.171 176.600 -0.116 0.000 1.044 39 K CA 0.472 56.702 56.287 -0.096 0.000 0.974 39 K CB 0.135 32.589 32.500 -0.077 0.000 0.962 39 K HN 0.575 nan 8.250 nan 0.000 0.474 40 G N 2.106 110.802 108.800 -0.172 0.000 2.194 40 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.236 40 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.236 40 G C 0.062 174.765 174.900 -0.328 0.000 0.987 40 G CA -0.015 44.945 45.100 -0.234 0.000 0.635 40 G HN 0.895 nan 8.290 nan 0.000 0.520 41 A N -0.079 122.599 122.820 -0.237 0.000 2.425 41 A HA 0.665 4.985 4.320 -0.001 0.000 0.249 41 A C -0.132 177.281 177.584 -0.285 0.000 1.084 41 A CA -0.105 51.824 52.037 -0.179 0.000 0.781 41 A CB 0.225 19.172 19.000 -0.090 0.000 1.019 41 A HN 0.622 nan 8.150 nan 0.000 0.490 42 Y N 1.722 121.963 120.300 -0.099 0.000 2.308 42 Y HA 0.308 4.857 4.550 -0.001 0.000 0.329 42 Y C 1.369 177.150 175.900 -0.198 0.000 1.111 42 Y CA -0.185 57.818 58.100 -0.161 0.000 1.179 42 Y CB 1.434 39.814 38.460 -0.134 0.000 1.201 42 Y HN 0.360 nan 8.280 nan 0.000 0.483 43 V N 2.718 122.514 119.914 -0.197 0.000 2.331 43 V HA -0.063 4.057 4.120 -0.001 0.000 0.242 43 V C -0.310 175.694 176.094 -0.149 0.000 1.034 43 V CA 1.039 63.164 62.300 -0.292 0.000 1.027 43 V CB -0.350 31.194 31.823 -0.465 0.000 0.667 43 V HN 0.655 nan 8.190 nan 0.000 0.457 44 F N -1.240 118.571 119.950 -0.232 0.000 2.622 44 F HA 0.736 5.263 4.527 -0.001 0.000 0.318 44 F C -0.659 174.978 175.800 -0.272 0.000 1.135 44 F CA -1.615 56.197 58.000 -0.313 0.000 1.015 44 F CB 0.817 39.391 39.000 -0.711 0.000 1.275 44 F HN -0.231 nan 8.300 nan 0.000 0.457 45 R N 1.607 122.076 120.500 -0.051 0.000 2.532 45 R HA 0.379 4.718 4.340 -0.001 0.000 0.272 45 R C -0.591 175.751 176.300 0.070 0.000 1.032 45 R CA -1.085 54.967 56.100 -0.080 0.000 1.089 45 R CB 1.225 31.443 30.300 -0.136 0.000 1.098 45 R HN 0.833 nan 8.270 nan 0.000 0.526 46 Q N 0.442 120.270 119.800 0.047 0.000 2.297 46 Q HA 0.217 4.556 4.340 -0.001 0.000 0.267 46 Q C 0.391 176.460 176.000 0.115 0.000 1.006 46 Q CA 1.007 56.885 55.803 0.125 0.000 0.896 46 Q CB 0.713 29.500 28.738 0.082 0.000 1.186 46 Q HN 0.866 nan 8.270 nan 0.000 0.392 47 G N 3.390 112.285 108.800 0.159 0.000 2.307 47 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.210 47 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.210 47 G C -0.264 174.724 174.900 0.147 0.000 1.005 47 G CA -0.077 45.094 45.100 0.119 0.000 0.634 47 G HN 0.630 nan 8.290 nan 0.000 0.496 48 E N 2.185 122.516 120.200 0.218 0.000 2.383 48 E HA 0.381 4.731 4.350 -0.001 0.000 0.264 48 E C -2.399 174.395 176.600 0.323 0.000 1.050 48 E CA -1.566 54.993 56.400 0.266 0.000 0.896 48 E CB 0.836 30.714 29.700 0.296 0.000 0.982 48 E HN 0.170 nan 8.360 nan 0.000 0.424 49 P HA 0.002 nan 4.420 nan 0.000 0.271 49 P C -1.189 176.145 177.300 0.055 0.000 1.216 49 P CA 0.041 63.223 63.100 0.137 0.000 0.771 49 P CB 0.687 32.553 31.700 0.276 0.000 0.864 50 A N 3.357 125.881 122.820 -0.493 0.000 2.409 50 A HA 0.210 4.530 4.320 -0.001 0.000 0.267 50 A C 0.430 177.731 177.584 -0.471 0.000 1.127 50 A CA 0.278 51.759 52.037 -0.926 0.000 0.795 50 A CB -0.414 17.956 19.000 -1.050 0.000 1.061 50 A HN 0.694 nan 8.150 nan 0.000 0.502 51 H N 0.946 119.936 119.070 -0.134 0.000 3.580 51 H HA 0.411 4.966 4.556 -0.001 0.000 0.245 51 H C 0.188 175.488 175.328 -0.047 0.000 1.015 51 H CA 0.902 56.918 56.048 -0.054 0.000 1.113 51 H CB 1.051 30.814 29.762 0.002 0.000 1.469 51 H HN 0.834 nan 8.280 nan 0.000 0.554 52 A N 1.303 124.161 122.820 0.063 0.000 2.547 52 A HA 0.461 4.780 4.320 -0.001 0.000 0.297 52 A C -1.237 176.211 177.584 -0.227 0.000 1.056 52 A CA -0.727 51.236 52.037 -0.123 0.000 0.688 52 A CB 0.891 19.722 19.000 -0.281 0.000 1.282 52 A HN 0.163 nan 8.150 nan 0.000 0.400 53 F N 0.221 119.994 119.950 -0.295 0.000 2.399 53 F HA 0.872 5.398 4.527 -0.001 0.000 0.328 53 F C -0.966 174.606 175.800 -0.380 0.000 1.084 53 F CA -1.151 56.679 58.000 -0.284 0.000 1.053 53 F CB 0.436 39.309 39.000 -0.211 0.000 1.209 53 F HN 0.467 nan 8.300 nan 0.000 0.502 54 Y N 1.366 121.514 120.300 -0.254 0.000 2.487 54 Y HA 0.452 5.002 4.550 -0.001 0.000 0.337 54 Y C -1.081 174.694 175.900 -0.209 0.000 1.076 54 Y CA -1.171 56.730 58.100 -0.332 0.000 1.115 54 Y CB 1.531 39.737 38.460 -0.423 0.000 1.235 54 Y HN 0.717 nan 8.280 nan 0.000 0.468 55 Y N 3.347 123.719 120.300 0.120 0.000 2.326 55 Y HA 0.537 5.087 4.550 -0.000 0.000 0.331 55 Y C -1.554 174.480 175.900 0.222 0.000 0.962 55 Y CA -1.351 56.881 58.100 0.220 0.000 1.167 55 Y CB 0.933 39.610 38.460 0.362 0.000 1.148 55 Y HN 0.630 nan 8.280 nan 0.000 0.463 56 L N 7.973 129.031 121.223 -0.274 0.000 2.313 56 L HA 0.315 4.655 4.340 -0.001 0.000 0.282 56 L C 0.071 176.599 176.870 -0.571 0.000 1.092 56 L CA 0.557 55.257 54.840 -0.233 0.000 0.831 56 L CB 0.278 42.352 42.059 0.024 0.000 1.159 56 L HN 0.894 nan 8.230 nan 0.000 0.442 57 I N 2.074 122.434 120.570 -0.350 0.000 2.296 57 I HA 0.037 4.206 4.170 -0.001 0.000 0.242 57 I C 0.399 176.460 176.117 -0.094 0.000 1.087 57 I CA 0.728 61.920 61.300 -0.179 0.000 1.393 57 I CB -0.181 37.745 38.000 -0.125 0.000 1.093 57 I HN 0.758 nan 8.210 nan 0.000 0.421 58 S N -0.110 115.534 115.700 -0.095 0.000 2.543 58 S HA 0.757 5.226 4.470 -0.001 0.000 0.271 58 S C -0.430 174.134 174.600 -0.061 0.000 1.148 58 S CA -0.101 58.067 58.200 -0.054 0.000 0.914 58 S CB 2.019 65.201 63.200 -0.030 0.000 1.096 58 S HN 0.652 nan 8.310 nan 0.000 0.471 59 G N 0.313 109.082 108.800 -0.050 0.000 2.301 59 G HA2 0.291 4.250 3.960 -0.001 0.000 0.194 59 G HA3 0.291 4.250 3.960 -0.001 0.000 0.194 59 G C -0.791 174.070 174.900 -0.065 0.000 1.266 59 G CA -0.050 45.016 45.100 -0.058 0.000 1.210 59 G HN 2.065 nan 8.290 nan 0.000 0.524 60 C N -0.751 118.496 119.300 -0.087 0.000 3.006 60 C HA 0.708 5.168 4.460 -0.001 0.000 0.359 60 C C -1.157 173.733 174.990 -0.167 0.000 1.103 60 C CA 0.054 59.006 59.018 -0.110 0.000 1.286 60 C CB 0.876 28.563 27.740 -0.089 0.000 1.694 60 C HN 1.376 nan 8.230 nan 0.000 0.511 61 V N 6.595 126.358 119.914 -0.252 0.000 2.488 61 V HA 0.439 4.558 4.120 -0.001 0.000 0.293 61 V C -0.349 175.508 176.094 -0.394 0.000 1.027 61 V CA -0.518 61.554 62.300 -0.380 0.000 0.862 61 V CB 1.740 33.192 31.823 -0.619 0.000 1.008 61 V HN 0.886 nan 8.190 nan 0.000 0.428 62 K N 5.245 125.497 120.400 -0.246 0.000 2.172 62 K HA 0.788 5.107 4.320 -0.001 0.000 0.276 62 K C -1.018 175.497 176.600 -0.142 0.000 1.013 62 K CA -0.534 55.674 56.287 -0.133 0.000 0.913 62 K CB 1.925 34.419 32.500 -0.010 0.000 1.055 62 K HN 0.511 nan 8.250 nan 0.000 0.461 63 I N 3.851 124.359 120.570 -0.103 0.000 2.354 63 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 63 I C -0.969 175.152 176.117 0.007 0.000 0.989 63 I CA -0.990 60.228 61.300 -0.137 0.000 1.188 63 I CB 0.674 38.670 38.000 -0.008 0.000 1.342 63 I HN 0.693 nan 8.210 nan 0.000 0.457 64 Y N 3.734 124.018 120.300 -0.028 0.000 2.534 64 Y HA 0.725 5.274 4.550 -0.001 0.000 0.345 64 Y C -0.919 174.997 175.900 0.026 0.000 1.031 64 Y CA -1.306 56.793 58.100 -0.001 0.000 1.022 64 Y CB 1.204 39.652 38.460 -0.021 0.000 1.292 64 Y HN 0.450 nan 8.280 nan 0.000 0.459 65 R N 3.442 124.065 120.500 0.205 0.000 2.494 65 R HA 0.588 4.928 4.340 -0.001 0.000 0.305 65 R C -1.521 174.880 176.300 0.168 0.000 0.959 65 R CA -0.813 55.377 56.100 0.150 0.000 0.864 65 R CB 1.235 31.598 30.300 0.105 0.000 1.159 65 R HN 0.972 nan 8.270 nan 0.000 0.446 66 L N 3.333 124.650 121.223 0.156 0.000 2.410 66 L HA 0.115 4.454 4.340 -0.001 0.000 0.273 66 L C 0.927 177.843 176.870 0.076 0.000 1.144 66 L CA 0.217 55.127 54.840 0.116 0.000 0.863 66 L CB 1.130 43.251 42.059 0.103 0.000 1.140 66 L HN 0.653 nan 8.230 nan 0.000 0.463 67 T N 3.976 118.565 114.554 0.058 0.000 2.910 67 T HA 0.198 4.547 4.350 -0.001 0.000 0.293 67 T C -1.262 173.458 174.700 0.034 0.000 1.015 67 T CA -1.579 60.546 62.100 0.042 0.000 1.094 67 T CB 1.238 70.126 68.868 0.032 0.000 0.968 67 T HN 0.397 nan 8.240 nan 0.000 0.521 68 P HA -0.163 nan 4.420 nan 0.000 0.222 68 P C 0.410 177.722 177.300 0.020 0.000 1.157 68 P CA 1.076 64.190 63.100 0.024 0.000 0.905 68 P CB 0.108 31.821 31.700 0.020 0.000 0.792 69 E N 0.465 120.675 120.200 0.017 0.000 1.892 69 E HA 0.185 4.534 4.350 -0.001 0.000 0.271 69 E C 0.156 176.763 176.600 0.011 0.000 1.146 69 E CA -0.496 55.911 56.400 0.012 0.000 1.096 69 E CB -1.246 28.459 29.700 0.008 0.000 1.155 69 E HN 0.123 nan 8.360 nan 0.000 0.458 70 G N 4.674 113.482 108.800 0.013 0.000 2.500 70 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.309 70 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.309 70 G C -0.099 174.804 174.900 0.004 0.000 0.236 70 G CA 0.677 45.785 45.100 0.012 0.000 1.128 70 G HN 0.424 nan 8.290 nan 0.000 0.495 71 Q N 0.205 120.009 119.800 0.007 0.000 2.403 71 Q HA 0.167 4.507 4.340 -0.001 0.000 0.267 71 Q C -0.574 175.418 176.000 -0.012 0.000 0.991 71 Q CA -0.702 55.095 55.803 -0.010 0.000 0.906 71 Q CB 1.576 30.309 28.738 -0.009 0.000 1.422 71 Q HN 0.784 nan 8.270 nan 0.000 0.400 72 E N 2.452 122.614 120.200 -0.062 0.000 2.104 72 E HA 0.106 4.455 4.350 -0.001 0.000 0.278 72 E C -0.710 175.847 176.600 -0.072 0.000 1.127 72 E CA 0.040 56.368 56.400 -0.120 0.000 0.897 72 E CB 0.560 30.067 29.700 -0.323 0.000 1.043 72 E HN 0.236 nan 8.360 nan 0.000 0.410 73 K N 6.792 127.205 120.400 0.020 0.000 2.334 73 K HA 0.199 4.519 4.320 -0.001 0.000 0.265 73 K C -0.391 176.266 176.600 0.095 0.000 1.039 73 K CA -0.801 55.511 56.287 0.041 0.000 0.920 73 K CB 0.530 33.061 32.500 0.051 0.000 1.160 73 K HN 0.504 nan 8.250 nan 0.000 0.451 74 I N 5.684 126.291 120.570 0.062 0.000 2.588 74 I HA -0.034 4.135 4.170 -0.001 0.000 0.283 74 I C 0.943 177.109 176.117 0.082 0.000 1.119 74 I CA 0.234 61.593 61.300 0.097 0.000 1.419 74 I CB 0.824 38.850 38.000 0.043 0.000 1.394 74 I HN 0.791 nan 8.210 nan 0.000 0.562 75 L N 4.219 125.499 121.223 0.095 0.000 2.663 75 L HA 0.268 4.608 4.340 -0.001 0.000 0.218 75 L C 0.670 177.581 176.870 0.068 0.000 1.043 75 L CA 0.545 55.431 54.840 0.077 0.000 0.876 75 L CB 0.288 42.399 42.059 0.087 0.000 1.263 75 L HN 0.679 nan 8.230 nan 0.000 0.486 76 E N 0.019 120.260 120.200 0.069 0.000 2.256 76 E HA 0.519 4.868 4.350 -0.001 0.000 0.268 76 E C -1.702 174.914 176.600 0.026 0.000 0.877 76 E CA -0.513 55.924 56.400 0.062 0.000 0.757 76 E CB 2.265 32.023 29.700 0.096 0.000 1.183 76 E HN -0.192 nan 8.360 nan 0.000 0.418 77 V N 3.371 123.296 119.914 0.019 0.000 2.448 77 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 77 V C -0.290 175.799 176.094 -0.009 0.000 1.025 77 V CA -0.556 61.735 62.300 -0.014 0.000 0.859 77 V CB 1.777 33.596 31.823 -0.006 0.000 0.988 77 V HN 0.763 nan 8.190 nan 0.000 0.431 78 T N 4.287 118.801 114.554 -0.066 0.000 2.829 78 T HA 0.503 4.853 4.350 -0.001 0.000 0.280 78 T C -0.292 174.391 174.700 -0.029 0.000 0.999 78 T CA -0.585 61.498 62.100 -0.028 0.000 0.983 78 T CB 1.477 70.288 68.868 -0.096 0.000 0.968 78 T HN 0.599 nan 8.240 nan 0.000 0.446 79 N N 1.539 120.257 118.700 0.030 0.000 2.741 79 N HA 0.312 5.051 4.740 -0.001 0.000 0.310 79 N C -0.209 175.317 175.510 0.028 0.000 1.295 79 N CA -0.776 52.285 53.050 0.019 0.000 0.893 79 N CB 0.974 39.481 38.487 0.033 0.000 1.247 79 N HN 0.687 nan 8.380 nan 0.000 0.596 80 E N 0.391 120.598 120.200 0.010 0.000 2.408 80 E HA 0.063 4.412 4.350 -0.001 0.000 0.259 80 E C -0.493 176.126 176.600 0.031 0.000 1.110 80 E CA 0.033 56.425 56.400 -0.013 0.000 0.929 80 E CB 0.628 30.325 29.700 -0.005 0.000 0.971 80 E HN 0.539 nan 8.360 nan 0.000 0.438 81 R N 0.151 120.640 120.500 -0.018 0.000 3.770 81 R HA -0.127 4.212 4.340 -0.001 0.000 0.305 81 R C -0.675 175.819 176.300 0.323 0.000 1.184 81 R CA 0.840 57.046 56.100 0.177 0.000 0.823 81 R CB -1.565 28.871 30.300 0.227 0.000 1.285 81 R HN 0.575 nan 8.270 nan 0.000 0.499 82 N N -0.101 118.705 118.700 0.177 0.000 2.235 82 N HA 0.223 4.962 4.740 -0.001 0.000 0.293 82 N C -0.439 175.291 175.510 0.366 0.000 1.083 82 N CA -0.402 52.874 53.050 0.377 0.000 0.801 82 N CB 1.917 40.583 38.487 0.299 0.000 1.559 82 N HN 0.153 nan 8.380 nan 0.000 0.472 83 T N -1.122 113.744 114.554 0.520 0.000 2.882 83 T HA 0.769 5.118 4.350 -0.001 0.000 0.287 83 T C -0.209 174.748 174.700 0.429 0.000 0.992 83 T CA -0.570 61.781 62.100 0.419 0.000 1.076 83 T CB 0.100 69.174 68.868 0.343 0.000 0.961 83 T HN 0.362 nan 8.240 nan 0.000 0.490 84 F N -0.194 119.954 119.950 0.330 0.000 2.565 84 F HA 0.751 5.277 4.527 -0.001 0.000 0.313 84 F C 0.388 176.382 175.800 0.323 0.000 1.091 84 F CA -0.907 57.265 58.000 0.287 0.000 0.915 84 F CB 1.148 40.297 39.000 0.248 0.000 1.208 84 F HN 1.051 nan 8.300 nan 0.000 0.453 85 A N 1.475 124.523 122.820 0.380 0.000 2.969 85 A HA -0.213 4.106 4.320 -0.001 0.000 0.252 85 A C 1.279 178.923 177.584 0.099 0.000 1.377 85 A CA 1.113 53.301 52.037 0.252 0.000 0.859 85 A CB -2.340 16.817 19.000 0.261 0.000 1.077 85 A HN 1.024 nan 8.150 nan 0.000 0.671 86 E N -0.678 119.545 120.200 0.039 0.000 2.474 86 E HA 0.355 4.704 4.350 -0.001 0.000 0.194 86 E C 1.325 177.826 176.600 -0.165 0.000 1.041 86 E CA 0.864 57.127 56.400 -0.227 0.000 0.874 86 E CB -0.522 28.936 29.700 -0.403 0.000 0.914 86 E HN 1.320 nan 8.360 nan 0.000 0.498 87 A N 0.958 123.795 122.820 0.029 0.000 2.178 87 A HA 0.136 4.456 4.320 -0.001 0.000 0.211 87 A C 2.018 179.629 177.584 0.045 0.000 1.157 87 A CA 0.152 52.284 52.037 0.159 0.000 0.780 87 A CB -0.248 18.852 19.000 0.167 0.000 0.828 87 A HN 0.068 nan 8.150 nan 0.000 0.476 88 M N -0.630 118.936 119.600 -0.058 0.000 2.374 88 M HA -0.007 4.473 4.480 -0.001 0.000 0.264 88 M C 1.862 178.023 176.300 -0.232 0.000 1.067 88 M CA 1.161 56.396 55.300 -0.109 0.000 1.103 88 M CB -1.150 31.380 32.600 -0.117 0.000 1.402 88 M HN 0.485 nan 8.290 nan 0.000 0.444 89 M N -1.244 118.103 119.600 -0.423 0.000 2.319 89 M HA -0.115 4.365 4.480 -0.001 0.000 0.265 89 M C 1.157 177.105 176.300 -0.586 0.000 1.068 89 M CA 1.466 56.405 55.300 -0.602 0.000 1.118 89 M CB -0.334 31.724 32.600 -0.903 0.000 1.395 89 M HN 0.108 nan 8.290 nan 0.000 0.435 90 F N -1.566 118.342 119.950 -0.070 0.000 2.695 90 F HA 0.170 4.696 4.527 -0.001 0.000 0.303 90 F C 1.992 177.767 175.800 -0.042 0.000 1.091 90 F CA -0.206 57.764 58.000 -0.049 0.000 1.300 90 F CB -0.215 38.758 39.000 -0.044 0.000 1.071 90 F HN 0.015 nan 8.300 nan 0.000 0.578 91 M N -0.028 119.606 119.600 0.056 0.000 2.476 91 M HA -0.104 4.376 4.480 -0.001 0.000 0.262 91 M C 0.622 176.922 176.300 0.001 0.000 1.079 91 M CA 1.109 56.428 55.300 0.032 0.000 1.104 91 M CB -0.774 31.829 32.600 0.004 0.000 1.409 91 M HN 0.154 nan 8.290 nan 0.000 0.467 92 D N -0.468 119.915 120.400 -0.029 0.000 2.837 92 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 92 D C 0.244 176.508 176.300 -0.060 0.000 1.033 92 D CA 1.517 55.494 54.000 -0.038 0.000 1.021 92 D CB -1.407 39.388 40.800 -0.009 0.000 1.101 92 D HN 0.484 nan 8.370 nan 0.000 0.431 93 T N -1.088 113.424 114.554 -0.070 0.000 2.814 93 T HA 0.433 4.783 4.350 -0.001 0.000 0.297 93 T C -1.505 173.115 174.700 -0.135 0.000 0.956 93 T CA -1.217 60.836 62.100 -0.078 0.000 1.123 93 T CB 1.915 70.749 68.868 -0.058 0.000 0.902 93 T HN -0.189 nan 8.240 nan 0.000 0.528 94 P HA 0.059 nan 4.420 nan 0.000 0.223 94 P C 0.005 177.194 177.300 -0.186 0.000 1.151 94 P CA 0.622 63.630 63.100 -0.153 0.000 0.787 94 P CB 0.216 31.861 31.700 -0.091 0.000 0.788 95 N N -1.457 117.160 118.700 -0.139 0.000 2.328 95 N HA 0.222 4.961 4.740 -0.001 0.000 0.299 95 N C -0.571 174.862 175.510 -0.127 0.000 1.179 95 N CA -0.779 52.205 53.050 -0.109 0.000 0.793 95 N CB 0.449 38.942 38.487 0.010 0.000 1.366 95 N HN -0.115 nan 8.380 nan 0.000 0.493 96 Y N -0.135 120.193 120.300 0.047 0.000 2.397 96 Y HA 0.031 4.581 4.550 -0.001 0.000 0.335 96 Y C 1.841 177.794 175.900 0.089 0.000 1.213 96 Y CA -0.248 57.895 58.100 0.071 0.000 1.391 96 Y CB 0.642 39.200 38.460 0.164 0.000 1.293 96 Y HN 0.329 nan 8.280 nan 0.000 0.557 97 V N -1.368 118.707 119.914 0.269 0.000 3.621 97 V HA 0.598 4.717 4.120 -0.001 0.000 0.263 97 V C 0.558 176.760 176.094 0.180 0.000 1.272 97 V CA 0.518 62.925 62.300 0.178 0.000 1.080 97 V CB -0.419 31.480 31.823 0.128 0.000 0.816 97 V HN 0.668 nan 8.190 nan 0.000 0.451 98 A N -0.165 122.802 122.820 0.245 0.000 2.479 98 A HA 0.821 5.140 4.320 -0.001 0.000 0.296 98 A C -0.287 177.338 177.584 0.069 0.000 1.121 98 A CA -0.391 51.731 52.037 0.142 0.000 0.743 98 A CB 1.601 20.681 19.000 0.133 0.000 1.323 98 A HN 0.201 nan 8.150 nan 0.000 0.415 99 T N 1.131 115.524 114.554 -0.269 0.000 2.824 99 T HA 0.666 5.015 4.350 -0.001 0.000 0.280 99 T C -0.039 174.044 174.700 -1.028 0.000 0.995 99 T CA 0.178 61.937 62.100 -0.569 0.000 1.009 99 T CB 1.444 70.038 68.868 -0.455 0.000 0.955 99 T HN 1.227 nan 8.240 nan 0.000 0.452 100 A N 2.953 125.094 122.820 -1.132 0.000 2.337 100 A HA 0.800 5.119 4.320 -0.001 0.000 0.329 100 A C -0.497 176.745 177.584 -0.570 0.000 1.146 100 A CA -0.667 50.778 52.037 -0.988 0.000 0.800 100 A CB 1.345 19.522 19.000 -1.371 0.000 1.220 100 A HN 0.742 nan 8.150 nan 0.000 0.472 101 Q N 0.652 120.234 119.800 -0.363 0.000 2.340 101 Q HA 0.616 4.955 4.340 -0.001 0.000 0.276 101 Q C -1.270 174.583 176.000 -0.245 0.000 1.048 101 Q CA -0.695 54.938 55.803 -0.283 0.000 0.832 101 Q CB 2.203 30.840 28.738 -0.167 0.000 1.373 101 Q HN 1.127 nan 8.270 nan 0.000 0.409 102 A N 2.197 124.863 122.820 -0.256 0.000 2.290 102 A HA 0.502 4.821 4.320 -0.001 0.000 0.310 102 A C 0.614 178.096 177.584 -0.171 0.000 1.202 102 A CA -0.312 51.605 52.037 -0.200 0.000 0.837 102 A CB 0.755 19.651 19.000 -0.175 0.000 1.139 102 A HN 0.759 nan 8.150 nan 0.000 0.509 103 V N 1.255 121.086 119.914 -0.138 0.000 3.354 103 V HA 0.278 4.397 4.120 -0.001 0.000 0.258 103 V C 0.575 176.611 176.094 -0.097 0.000 1.159 103 V CA 0.931 63.162 62.300 -0.116 0.000 1.125 103 V CB -1.201 30.562 31.823 -0.099 0.000 0.774 103 V HN 1.126 nan 8.190 nan 0.000 0.464 104 V N -4.529 115.329 119.914 -0.093 0.000 2.925 104 V HA 0.701 4.820 4.120 -0.001 0.000 0.311 104 V C -3.107 172.942 176.094 -0.075 0.000 1.104 104 V CA -2.874 59.381 62.300 -0.075 0.000 0.954 104 V CB 1.273 33.058 31.823 -0.063 0.000 1.022 104 V HN 0.060 nan 8.190 nan 0.000 0.427 105 P HA 0.172 nan 4.420 nan 0.000 0.253 105 P C -0.298 176.966 177.300 -0.059 0.000 1.170 105 P CA 1.025 64.090 63.100 -0.057 0.000 0.806 105 P CB 0.062 31.736 31.700 -0.044 0.000 0.775 106 S N 2.421 118.080 115.700 -0.068 0.000 2.600 106 S HA 0.474 4.944 4.470 -0.001 0.000 0.300 106 S C -0.694 173.858 174.600 -0.079 0.000 1.087 106 S CA -0.738 57.418 58.200 -0.073 0.000 0.965 106 S CB 1.903 65.055 63.200 -0.080 0.000 1.089 106 S HN 0.378 nan 8.310 nan 0.000 0.496 107 Q N 1.835 121.572 119.800 -0.106 0.000 2.333 107 Q HA 0.668 5.008 4.340 -0.001 0.000 0.268 107 Q C -1.655 174.191 176.000 -0.255 0.000 1.007 107 Q CA -0.463 55.248 55.803 -0.155 0.000 0.810 107 Q CB 0.732 29.379 28.738 -0.153 0.000 1.264 107 Q HN 0.609 nan 8.270 nan 0.000 0.452 108 L N 2.469 123.553 121.223 -0.233 0.000 2.286 108 L HA 0.649 4.988 4.340 -0.001 0.000 0.265 108 L C -1.062 175.617 176.870 -0.317 0.000 1.012 108 L CA -1.031 53.689 54.840 -0.199 0.000 0.818 108 L CB 1.369 43.480 42.059 0.087 0.000 1.337 108 L HN 0.565 nan 8.230 nan 0.000 0.438 109 F N 0.047 120.035 119.950 0.064 0.000 2.493 109 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 109 F C 0.006 175.547 175.800 -0.432 0.000 1.126 109 F CA -0.831 57.029 58.000 -0.234 0.000 0.937 109 F CB 1.620 40.431 39.000 -0.315 0.000 1.146 109 F HN 0.166 nan 8.300 nan 0.000 0.442 110 R N 3.593 123.884 120.500 -0.348 0.000 2.369 110 R HA 0.360 4.699 4.340 -0.001 0.000 0.310 110 R C -1.336 174.573 176.300 -0.651 0.000 1.141 110 R CA -0.377 55.416 56.100 -0.512 0.000 1.116 110 R CB 0.261 30.391 30.300 -0.285 0.000 1.135 110 R HN 0.402 nan 8.270 nan 0.000 0.529 111 F N 0.691 120.275 119.950 -0.610 0.000 2.420 111 F HA 0.131 4.658 4.527 -0.001 0.000 0.352 111 F C 1.297 176.806 175.800 -0.484 0.000 1.108 111 F CA -0.188 57.462 58.000 -0.584 0.000 1.162 111 F CB 1.439 39.930 39.000 -0.848 0.000 1.118 111 F HN 0.269 nan 8.300 nan 0.000 0.510 112 S N 2.605 118.287 115.700 -0.030 0.000 2.549 112 S HA 0.041 4.511 4.470 -0.001 0.000 0.283 112 S C 1.242 175.931 174.600 0.149 0.000 1.320 112 S CA -0.685 57.531 58.200 0.026 0.000 1.058 112 S CB 0.323 63.548 63.200 0.042 0.000 0.882 112 S HN 0.620 nan 8.310 nan 0.000 0.498 113 N N 3.985 122.758 118.700 0.122 0.000 2.142 113 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 113 N C 1.483 177.059 175.510 0.110 0.000 1.023 113 N CA 0.970 54.100 53.050 0.134 0.000 0.852 113 N CB -0.154 38.330 38.487 -0.006 0.000 0.998 113 N HN 0.517 nan 8.380 nan 0.000 0.424 114 K N 1.032 121.470 120.400 0.064 0.000 2.147 114 K HA 0.079 4.399 4.320 -0.001 0.000 0.205 114 K C 1.780 178.424 176.600 0.073 0.000 1.049 114 K CA 0.726 57.041 56.287 0.047 0.000 0.936 114 K CB -0.315 32.203 32.500 0.031 0.000 0.722 114 K HN 0.164 nan 8.250 nan 0.000 0.446 115 A N -0.322 122.562 122.820 0.106 0.000 2.014 115 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 115 A C 2.041 179.711 177.584 0.143 0.000 1.163 115 A CA 0.934 53.035 52.037 0.107 0.000 0.652 115 A CB -0.463 18.604 19.000 0.112 0.000 0.808 115 A HN 0.356 nan 8.150 nan 0.000 0.449 116 Y N -0.091 120.261 120.300 0.088 0.000 2.365 116 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 116 Y C 1.757 177.670 175.900 0.022 0.000 1.119 116 Y CA 1.119 59.270 58.100 0.085 0.000 1.203 116 Y CB 0.028 38.590 38.460 0.171 0.000 1.026 116 Y HN 0.187 nan 8.280 nan 0.000 0.549 117 L N -0.267 121.025 121.223 0.114 0.000 2.341 117 L HA -0.064 4.276 4.340 -0.001 0.000 0.214 117 L C 2.555 179.415 176.870 -0.018 0.000 1.115 117 L CA 0.745 55.605 54.840 0.034 0.000 0.820 117 L CB -0.404 41.675 42.059 0.034 0.000 0.944 117 L HN 0.112 nan 8.230 nan 0.000 0.452 118 R N 0.240 120.733 120.500 -0.013 0.000 2.091 118 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 118 R C 2.079 178.350 176.300 -0.049 0.000 1.136 118 R CA 1.409 57.496 56.100 -0.021 0.000 0.959 118 R CB 0.022 30.318 30.300 -0.007 0.000 0.856 118 R HN 0.333 nan 8.270 nan 0.000 0.437 119 Q N -0.005 119.741 119.800 -0.091 0.000 2.436 119 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 119 Q C 0.958 176.888 176.000 -0.117 0.000 0.965 119 Q CA 0.602 56.338 55.803 -0.112 0.000 0.910 119 Q CB 0.285 28.928 28.738 -0.158 0.000 0.980 119 Q HN 0.244 nan 8.270 nan 0.000 0.491 120 L N 0.146 121.302 121.223 -0.112 0.000 2.965 120 L HA 0.159 4.498 4.340 -0.001 0.000 0.254 120 L C 1.417 178.270 176.870 -0.028 0.000 1.220 120 L CA 0.353 55.148 54.840 -0.075 0.000 1.023 120 L CB 0.322 42.338 42.059 -0.072 0.000 1.355 120 L HN -0.028 nan 8.230 nan 0.000 0.545 121 Q N -0.457 119.327 119.800 -0.028 0.000 2.096 121 Q HA -0.094 4.246 4.340 -0.001 0.000 0.197 121 Q C 0.848 176.840 176.000 -0.013 0.000 0.964 121 Q CA 1.782 57.577 55.803 -0.013 0.000 0.838 121 Q CB 0.304 29.034 28.738 -0.014 0.000 0.906 121 Q HN 0.633 nan 8.270 nan 0.000 0.444 122 D N -1.582 118.806 120.400 -0.020 0.000 2.457 122 D HA -0.019 4.621 4.640 -0.001 0.000 0.254 122 D C 0.014 176.301 176.300 -0.022 0.000 1.097 122 D CA -0.087 53.903 54.000 -0.018 0.000 0.870 122 D CB -0.510 40.280 40.800 -0.016 0.000 1.253 122 D HN -0.105 nan 8.370 nan 0.000 0.500 123 N N 1.013 119.695 118.700 -0.029 0.000 2.434 123 N HA 0.035 4.774 4.740 -0.001 0.000 0.268 123 N C 0.683 176.174 175.510 -0.032 0.000 1.256 123 N CA 0.418 53.448 53.050 -0.033 0.000 0.914 123 N CB 1.520 39.980 38.487 -0.044 0.000 1.088 123 N HN 0.180 nan 8.380 nan 0.000 0.478 124 T N 1.949 116.486 114.554 -0.027 0.000 3.034 124 T HA 0.128 4.477 4.350 -0.001 0.000 0.248 124 T C -1.028 173.655 174.700 -0.029 0.000 1.040 124 T CA 0.003 62.087 62.100 -0.027 0.000 1.107 124 T CB -0.161 68.693 68.868 -0.022 0.000 0.932 124 T HN 0.327 nan 8.240 nan 0.000 0.474 125 P HA 0.044 nan 4.420 nan 0.000 0.217 125 P C 1.576 178.858 177.300 -0.030 0.000 1.151 125 P CA 0.851 63.935 63.100 -0.026 0.000 0.828 125 P CB -0.153 31.533 31.700 -0.023 0.000 0.788 126 L N -0.763 120.438 121.223 -0.035 0.000 2.217 126 L HA -0.026 4.313 4.340 -0.001 0.000 0.211 126 L C 2.732 179.574 176.870 -0.046 0.000 1.107 126 L CA 1.138 55.953 54.840 -0.042 0.000 0.783 126 L CB -1.036 40.989 42.059 -0.056 0.000 0.919 126 L HN -0.069 nan 8.230 nan 0.000 0.442 127 A N 0.356 123.150 122.820 -0.044 0.000 1.930 127 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 127 A C 2.230 179.786 177.584 -0.045 0.000 1.175 127 A CA 1.262 53.273 52.037 -0.044 0.000 0.627 127 A CB -0.522 18.454 19.000 -0.040 0.000 0.815 127 A HN 0.353 nan 8.150 nan 0.000 0.443 128 L N -0.946 120.253 121.223 -0.039 0.000 2.109 128 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 128 L C 3.064 179.914 176.870 -0.033 0.000 1.086 128 L CA 0.838 55.655 54.840 -0.038 0.000 0.760 128 L CB -0.571 41.469 42.059 -0.032 0.000 0.910 128 L HN 0.420 nan 8.230 nan 0.000 0.437 129 A N 0.469 123.272 122.820 -0.029 0.000 1.908 129 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 129 A C 2.262 179.835 177.584 -0.018 0.000 1.181 129 A CA 1.470 53.494 52.037 -0.022 0.000 0.627 129 A CB -0.698 18.290 19.000 -0.019 0.000 0.818 129 A HN 0.349 nan 8.150 nan 0.000 0.445 130 L N -0.664 120.546 121.223 -0.022 0.000 2.046 130 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 130 L C 2.477 179.334 176.870 -0.023 0.000 1.077 130 L CA 1.034 55.867 54.840 -0.012 0.000 0.747 130 L CB -0.495 41.556 42.059 -0.012 0.000 0.896 130 L HN 0.376 nan 8.230 nan 0.000 0.432 131 L N -0.653 120.544 121.223 -0.042 0.000 2.141 131 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 131 L C 2.812 179.660 176.870 -0.037 0.000 1.094 131 L CA 0.896 55.705 54.840 -0.052 0.000 0.763 131 L CB -0.733 41.290 42.059 -0.059 0.000 0.908 131 L HN 0.231 nan 8.230 nan 0.000 0.437 132 A N -0.242 122.559 122.820 -0.031 0.000 1.930 132 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 132 A C 2.301 179.871 177.584 -0.023 0.000 1.175 132 A CA 1.177 53.196 52.037 -0.029 0.000 0.627 132 A CB -0.169 18.815 19.000 -0.027 0.000 0.815 132 A HN 0.161 nan 8.150 nan 0.000 0.443 133 K N -0.181 120.212 120.400 -0.011 0.000 2.217 133 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 133 K C 1.518 178.094 176.600 -0.040 0.000 1.051 133 K CA 0.669 56.957 56.287 0.002 0.000 0.952 133 K CB -0.335 32.191 32.500 0.044 0.000 0.736 133 K HN 0.531 nan 8.250 nan 0.000 0.453 134 L N 0.599 121.787 121.223 -0.059 0.000 2.554 134 L HA -0.001 4.339 4.340 -0.001 0.000 0.226 134 L C 1.712 178.542 176.870 -0.066 0.000 1.137 134 L CA 0.324 55.089 54.840 -0.125 0.000 0.863 134 L CB 0.037 42.035 42.059 -0.102 0.000 0.985 134 L HN 0.004 nan 8.230 nan 0.000 0.451 135 S N -1.226 114.469 115.700 -0.008 0.000 2.510 135 S HA -0.077 4.392 4.470 -0.001 0.000 0.230 135 S C 2.082 176.761 174.600 0.133 0.000 1.066 135 S CA 1.018 59.275 58.200 0.094 0.000 0.941 135 S CB 0.086 63.307 63.200 0.035 0.000 0.829 135 S HN 0.527 nan 8.310 nan 0.000 0.530 136 T N 1.429 115.987 114.554 0.007 0.000 2.746 136 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 136 T C 1.846 176.563 174.700 0.028 0.000 1.039 136 T CA 0.735 62.829 62.100 -0.009 0.000 1.142 136 T CB -0.220 68.633 68.868 -0.025 0.000 0.866 136 T HN 0.058 nan 8.240 nan 0.000 0.444 137 R N 0.496 120.995 120.500 -0.002 0.000 2.090 137 R HA 0.212 4.551 4.340 -0.001 0.000 0.228 137 R C 2.435 178.722 176.300 -0.021 0.000 1.110 137 R CA 0.675 56.760 56.100 -0.025 0.000 0.973 137 R CB -1.128 29.114 30.300 -0.098 0.000 0.869 137 R HN 0.393 nan 8.270 nan 0.000 0.440 138 L N 0.461 121.674 121.223 -0.017 0.000 2.027 138 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 138 L C 1.843 178.698 176.870 -0.026 0.000 1.074 138 L CA 1.952 56.767 54.840 -0.042 0.000 0.745 138 L CB -0.739 41.279 42.059 -0.069 0.000 0.898 138 L HN 0.137 nan 8.230 nan 0.000 0.433 139 H N -0.985 118.060 119.070 -0.041 0.000 2.457 139 H HA -0.099 4.457 4.556 -0.001 0.000 0.297 139 H C 2.153 177.471 175.328 -0.017 0.000 1.092 139 H CA 1.490 57.523 56.048 -0.025 0.000 1.309 139 H CB 0.013 29.762 29.762 -0.023 0.000 1.382 139 H HN 0.418 nan 8.280 nan 0.000 0.535 140 Q N -0.092 119.765 119.800 0.095 0.000 2.187 140 Q HA -0.014 4.325 4.340 -0.001 0.000 0.199 140 Q C 2.036 178.053 176.000 0.029 0.000 0.957 140 Q CA 0.603 56.438 55.803 0.053 0.000 0.857 140 Q CB 0.263 29.026 28.738 0.041 0.000 0.929 140 Q HN 0.416 nan 8.270 nan 0.000 0.453 141 R N 0.413 120.921 120.500 0.012 0.000 2.075 141 R HA 0.078 4.417 4.340 -0.001 0.000 0.226 141 R C 2.292 178.588 176.300 -0.006 0.000 1.114 141 R CA 0.596 56.697 56.100 0.002 0.000 0.972 141 R CB -0.503 29.791 30.300 -0.010 0.000 0.869 141 R HN 0.307 nan 8.270 nan 0.000 0.437 142 I N 1.027 121.579 120.570 -0.029 0.000 2.394 142 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 142 I C 1.998 178.109 176.117 -0.011 0.000 1.136 142 I CA 1.258 62.535 61.300 -0.038 0.000 1.425 142 I CB -0.329 37.615 38.000 -0.093 0.000 1.079 142 I HN 0.048 nan 8.210 nan 0.000 0.425 143 D N 1.117 121.521 120.400 0.007 0.000 2.183 143 D HA -0.167 4.473 4.640 -0.001 0.000 0.203 143 D C 2.016 178.328 176.300 0.020 0.000 0.969 143 D CA 1.225 55.237 54.000 0.019 0.000 0.842 143 D CB 0.107 40.927 40.800 0.032 0.000 0.957 143 D HN 0.345 nan 8.370 nan 0.000 0.484 144 E N -0.337 119.875 120.200 0.020 0.000 2.152 144 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 144 E C 2.299 178.913 176.600 0.023 0.000 0.983 144 E CA 0.396 56.810 56.400 0.024 0.000 0.818 144 E CB 0.171 29.886 29.700 0.026 0.000 0.758 144 E HN 0.420 nan 8.360 nan 0.000 0.467 145 I N 1.329 121.909 120.570 0.016 0.000 2.252 145 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 145 I C 2.079 178.207 176.117 0.018 0.000 1.102 145 I CA 1.143 62.453 61.300 0.016 0.000 1.385 145 I CB -0.269 37.735 38.000 0.006 0.000 1.064 145 I HN 0.066 nan 8.210 nan 0.000 0.414 146 E N 0.485 120.694 120.200 0.014 0.000 2.204 146 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 146 E C 2.150 178.763 176.600 0.021 0.000 0.990 146 E CA 1.913 58.323 56.400 0.016 0.000 0.821 146 E CB -0.120 29.588 29.700 0.014 0.000 0.750 146 E HN 0.631 nan 8.360 nan 0.000 0.477 147 T N -0.765 113.804 114.554 0.024 0.000 2.894 147 T HA 0.010 4.359 4.350 -0.001 0.000 0.258 147 T C 2.031 176.751 174.700 0.033 0.000 1.043 147 T CA 0.287 62.403 62.100 0.027 0.000 1.141 147 T CB -0.273 68.611 68.868 0.027 0.000 0.873 147 T HN 0.034 nan 8.240 nan 0.000 0.449 148 L N 2.099 123.344 121.223 0.038 0.000 2.156 148 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 148 L C 3.194 180.096 176.870 0.052 0.000 1.095 148 L CA 1.341 56.211 54.840 0.050 0.000 0.770 148 L CB -0.633 41.454 42.059 0.047 0.000 0.914 148 L HN 0.472 nan 8.230 nan 0.000 0.439 149 S N -0.004 115.720 115.700 0.039 0.000 2.402 149 S HA -0.180 4.289 4.470 -0.001 0.000 0.229 149 S C 1.891 176.513 174.600 0.037 0.000 1.021 149 S CA 0.839 59.062 58.200 0.038 0.000 0.974 149 S CB -0.517 62.700 63.200 0.028 0.000 0.800 149 S HN 0.334 nan 8.310 nan 0.000 0.484 150 L N 1.113 122.353 121.223 0.029 0.000 2.095 150 L HA 0.173 4.512 4.340 -0.001 0.000 0.204 150 L C 2.410 179.277 176.870 -0.005 0.000 1.080 150 L CA 1.512 56.362 54.840 0.017 0.000 0.759 150 L CB -0.336 41.732 42.059 0.015 0.000 0.914 150 L HN 0.126 nan 8.230 nan 0.000 0.439 151 K N -0.510 119.890 120.400 0.000 0.000 2.097 151 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 151 K C 1.896 178.462 176.600 -0.056 0.000 1.049 151 K CA 1.310 57.565 56.287 -0.054 0.000 0.933 151 K CB -0.285 32.237 32.500 0.038 0.000 0.717 151 K HN 0.277 nan 8.250 nan 0.000 0.442 152 N N 0.927 119.693 118.700 0.109 0.000 2.331 152 N HA -0.074 4.666 4.740 -0.001 0.000 0.180 152 N C 1.350 176.941 175.510 0.135 0.000 1.019 152 N CA 1.124 54.300 53.050 0.210 0.000 0.881 152 N CB 0.098 38.670 38.487 0.142 0.000 0.972 152 N HN 0.171 nan 8.380 nan 0.000 0.435 153 A N -0.560 122.297 122.820 0.062 0.000 1.970 153 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 153 A C 2.154 179.756 177.584 0.029 0.000 1.170 153 A CA 1.726 53.801 52.037 0.063 0.000 0.645 153 A CB -0.959 18.078 19.000 0.061 0.000 0.816 153 A HN 0.509 nan 8.150 nan 0.000 0.447 154 T N -3.329 111.184 114.554 -0.068 0.000 2.995 154 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 154 T C 1.674 176.285 174.700 -0.148 0.000 1.091 154 T CA 1.277 63.288 62.100 -0.149 0.000 1.128 154 T CB -0.488 68.268 68.868 -0.187 0.000 0.891 154 T HN 0.542 nan 8.240 nan 0.000 0.492 155 H N 1.861 120.958 119.070 0.044 0.000 2.276 155 H HA 0.219 4.774 4.556 -0.001 0.000 0.307 155 H C 2.679 178.044 175.328 0.063 0.000 1.061 155 H CA 1.297 57.378 56.048 0.055 0.000 1.336 155 H CB -0.243 29.560 29.762 0.068 0.000 1.396 155 H HN 0.353 nan 8.280 nan 0.000 0.503 156 R N 0.411 121.045 120.500 0.224 0.000 2.103 156 R HA -0.114 4.226 4.340 -0.001 0.000 0.242 156 R C 2.433 178.849 176.300 0.193 0.000 1.142 156 R CA 1.409 57.624 56.100 0.191 0.000 0.960 156 R CB -0.518 29.895 30.300 0.187 0.000 0.858 156 R HN 0.077 nan 8.270 nan 0.000 0.439 157 V N 0.606 120.621 119.914 0.169 0.000 2.332 157 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 157 V C 2.344 178.579 176.094 0.234 0.000 1.055 157 V CA 1.726 64.167 62.300 0.235 0.000 1.038 157 V CB -0.360 31.555 31.823 0.154 0.000 0.651 157 V HN 0.147 nan 8.190 nan 0.000 0.450 158 V N -0.200 119.765 119.914 0.085 0.000 2.453 158 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 158 V C 2.466 178.597 176.094 0.061 0.000 1.048 158 V CA 1.841 64.155 62.300 0.022 0.000 1.049 158 V CB -0.743 31.055 31.823 -0.041 0.000 0.672 158 V HN 0.463 nan 8.190 nan 0.000 0.457 159 R N -0.732 119.832 120.500 0.107 0.000 2.189 159 R HA -0.102 4.238 4.340 -0.001 0.000 0.218 159 R C 2.212 178.569 176.300 0.094 0.000 1.074 159 R CA 1.272 57.426 56.100 0.090 0.000 0.991 159 R CB -0.346 30.016 30.300 0.104 0.000 0.883 159 R HN 0.756 nan 8.270 nan 0.000 0.457 160 Y N -0.111 120.195 120.300 0.010 0.000 2.544 160 Y HA 0.122 4.671 4.550 -0.001 0.000 0.286 160 Y C 1.272 177.173 175.900 0.001 0.000 1.141 160 Y CA 0.687 58.778 58.100 -0.015 0.000 1.299 160 Y CB 0.205 38.644 38.460 -0.034 0.000 1.030 160 Y HN -0.084 nan 8.280 nan 0.000 0.543 161 L N -0.713 120.309 121.223 -0.335 0.000 2.388 161 L HA 0.051 4.390 4.340 -0.001 0.000 0.209 161 L C 2.038 178.789 176.870 -0.198 0.000 1.061 161 L CA 0.238 54.837 54.840 -0.402 0.000 0.834 161 L CB -0.123 41.814 42.059 -0.203 0.000 1.029 161 L HN 0.194 nan 8.230 nan 0.000 0.473 162 L N -0.221 120.938 121.223 -0.106 0.000 2.141 162 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 162 L C 2.667 179.492 176.870 -0.074 0.000 1.094 162 L CA 1.716 56.517 54.840 -0.065 0.000 0.763 162 L CB -0.793 41.249 42.059 -0.029 0.000 0.908 162 L HN 0.431 nan 8.230 nan 0.000 0.437 163 T N -2.991 111.515 114.554 -0.080 0.000 2.985 163 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 163 T C 1.701 176.355 174.700 -0.077 0.000 1.076 163 T CA 0.546 62.595 62.100 -0.085 0.000 1.135 163 T CB -0.155 68.689 68.868 -0.040 0.000 0.890 163 T HN 0.228 nan 8.240 nan 0.000 0.480 164 L N 0.221 121.432 121.223 -0.020 0.000 2.509 164 L HA 0.416 4.755 4.340 -0.001 0.000 0.222 164 L C 2.655 179.643 176.870 0.196 0.000 1.123 164 L CA 0.466 55.406 54.840 0.166 0.000 0.856 164 L CB -0.184 41.822 42.059 -0.089 0.000 0.985 164 L HN 0.369 nan 8.230 nan 0.000 0.456 165 A N -0.588 122.246 122.820 0.022 0.000 2.308 165 A HA 0.415 4.735 4.320 -0.001 0.000 0.217 165 A C 1.816 179.395 177.584 -0.009 0.000 1.216 165 A CA 0.689 52.733 52.037 0.010 0.000 0.864 165 A CB -0.110 18.874 19.000 -0.026 0.000 0.902 165 A HN 0.249 nan 8.150 nan 0.000 0.499 166 A N -1.418 121.357 122.820 -0.076 0.000 2.348 166 A HA 0.213 4.533 4.320 -0.001 0.000 0.224 166 A C 1.521 179.006 177.584 -0.165 0.000 1.227 166 A CA 0.040 51.999 52.037 -0.130 0.000 0.885 166 A CB -0.539 18.358 19.000 -0.171 0.000 0.933 166 A HN 0.571 nan 8.150 nan 0.000 0.506 167 H N 0.367 119.419 119.070 -0.030 0.000 2.307 167 H HA 0.152 4.708 4.556 -0.001 0.000 0.303 167 H C 0.970 176.286 175.328 -0.019 0.000 1.073 167 H CA 1.435 57.468 56.048 -0.024 0.000 1.338 167 H CB 0.163 29.909 29.762 -0.027 0.000 1.389 167 H HN 0.445 nan 8.280 nan 0.000 0.503 168 A N 2.925 125.814 122.820 0.116 0.000 2.323 168 A HA 0.389 4.708 4.320 -0.001 0.000 0.305 168 A C -2.185 175.415 177.584 0.028 0.000 1.275 168 A CA -1.283 50.786 52.037 0.054 0.000 0.804 168 A CB 0.771 19.797 19.000 0.043 0.000 1.152 168 A HN 0.064 nan 8.150 nan 0.000 0.487 169 P HA 0.592 nan 4.420 nan 0.000 0.278 169 P C 0.712 178.016 177.300 0.006 0.000 1.238 169 P CA 0.640 63.743 63.100 0.005 0.000 0.794 169 P CB 1.647 33.347 31.700 -0.000 0.000 0.955 170 G N 1.206 110.009 108.800 0.004 0.000 3.211 170 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.202 170 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.202 170 G C -0.317 174.585 174.900 0.003 0.000 1.035 170 G CA -0.366 44.736 45.100 0.003 0.000 0.846 170 G HN 0.560 nan 8.290 nan 0.000 0.464 171 E N 0.189 120.391 120.200 0.004 0.000 2.314 171 E HA 0.438 4.787 4.350 -0.001 0.000 0.272 171 E C -0.223 176.380 176.600 0.004 0.000 0.884 171 E CA -0.557 55.845 56.400 0.004 0.000 0.753 171 E CB 1.479 31.180 29.700 0.002 0.000 1.213 171 E HN 0.232 nan 8.360 nan 0.000 0.432 172 N N 0.039 118.743 118.700 0.007 0.000 2.205 172 N HA 0.048 4.787 4.740 -0.001 0.000 0.201 172 N C 0.352 175.871 175.510 0.014 0.000 1.128 172 N CA -0.031 53.025 53.050 0.009 0.000 0.867 172 N CB 0.243 38.737 38.487 0.012 0.000 0.996 172 N HN 0.265 nan 8.380 nan 0.000 0.503 173 C N 0.244 119.552 119.300 0.014 0.000 2.974 173 C HA 0.415 4.874 4.460 -0.001 0.000 0.282 173 C C 0.315 175.312 174.990 0.012 0.000 1.292 173 C CA -0.535 58.495 59.018 0.020 0.000 1.710 173 C CB -1.176 26.571 27.740 0.013 0.000 2.036 173 C HN 0.275 nan 8.230 nan 0.000 0.629 174 R N -0.422 120.081 120.500 0.005 0.000 2.621 174 R HA 0.536 4.876 4.340 -0.001 0.000 0.284 174 R C -0.116 176.181 176.300 -0.006 0.000 0.998 174 R CA -0.391 55.709 56.100 0.000 0.000 0.895 174 R CB 1.865 32.164 30.300 -0.001 0.000 1.195 174 R HN -0.055 nan 8.270 nan 0.000 0.450 175 V N 0.890 120.795 119.914 -0.015 0.000 2.620 175 V HA 0.099 4.218 4.120 -0.001 0.000 0.194 175 V C 1.180 177.259 176.094 -0.025 0.000 1.155 175 V CA 1.037 63.318 62.300 -0.032 0.000 1.265 175 V CB 0.015 31.799 31.823 -0.065 0.000 0.841 175 V HN 1.003 nan 8.190 nan 0.000 0.488 176 E N -1.971 118.204 120.200 -0.042 0.000 1.790 176 E HA 0.158 4.508 4.350 -0.001 0.000 0.239 176 E C -0.409 176.155 176.600 -0.061 0.000 1.072 176 E CA -0.039 56.326 56.400 -0.059 0.000 1.530 176 E CB 0.346 29.984 29.700 -0.102 0.000 4.031 176 E HN 0.424 nan 8.360 nan 0.000 0.911 177 I N 3.720 124.255 120.570 -0.059 0.000 2.448 177 I HA 0.359 4.529 4.170 -0.001 0.000 0.281 177 I C -2.486 173.642 176.117 0.019 0.000 1.027 177 I CA -2.116 59.166 61.300 -0.031 0.000 1.111 177 I CB 1.778 39.752 38.000 -0.043 0.000 1.236 177 I HN -0.021 nan 8.210 nan 0.000 0.452 178 P HA 0.036 nan 4.420 nan 0.000 0.257 178 P C -0.210 177.126 177.300 0.060 0.000 1.359 178 P CA 0.075 63.204 63.100 0.047 0.000 1.239 178 P CB -0.168 31.548 31.700 0.027 0.000 1.549 179 V N 3.041 123.024 119.914 0.115 0.000 2.614 179 V HA 0.289 4.409 4.120 -0.001 0.000 0.291 179 V C 1.113 177.213 176.094 0.009 0.000 1.049 179 V CA -0.560 61.778 62.300 0.064 0.000 1.038 179 V CB 0.538 32.412 31.823 0.086 0.000 0.980 179 V HN 0.520 nan 8.190 nan 0.000 0.481 180 A N 4.823 127.616 122.820 -0.045 0.000 2.366 180 A HA 0.242 4.562 4.320 -0.001 0.000 0.250 180 A C 1.307 178.801 177.584 -0.151 0.000 1.099 180 A CA -0.040 51.963 52.037 -0.056 0.000 0.794 180 A CB 0.083 19.049 19.000 -0.056 0.000 1.056 180 A HN 0.923 nan 8.150 nan 0.000 0.499 181 K N -0.369 119.973 120.400 -0.098 0.000 2.148 181 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 181 K C 1.845 178.203 176.600 -0.403 0.000 1.050 181 K CA 1.825 57.993 56.287 -0.198 0.000 0.942 181 K CB -0.049 32.524 32.500 0.122 0.000 0.724 181 K HN 0.743 nan 8.250 nan 0.000 0.446 182 Q N 0.176 119.840 119.800 -0.226 0.000 2.398 182 Q HA 0.077 4.417 4.340 -0.001 0.000 0.204 182 Q C 1.844 177.709 176.000 -0.225 0.000 0.932 182 Q CA 0.356 56.043 55.803 -0.193 0.000 0.916 182 Q CB 0.294 28.975 28.738 -0.095 0.000 1.024 182 Q HN 0.276 nan 8.270 nan 0.000 0.504 183 L N -0.483 120.591 121.223 -0.249 0.000 2.209 183 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 183 L C 2.065 178.752 176.870 -0.306 0.000 1.094 183 L CA 0.466 55.178 54.840 -0.214 0.000 0.790 183 L CB -0.121 41.843 42.059 -0.158 0.000 0.932 183 L HN 0.055 nan 8.230 nan 0.000 0.447 184 V N 0.074 119.669 119.914 -0.532 0.000 2.488 184 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 184 V C 2.692 178.498 176.094 -0.480 0.000 1.046 184 V CA 1.570 63.462 62.300 -0.681 0.000 1.053 184 V CB -0.683 30.488 31.823 -1.087 0.000 0.679 184 V HN 0.421 nan 8.190 nan 0.000 0.458 185 A N 0.760 123.281 122.820 -0.498 0.000 2.014 185 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 185 A C 2.374 179.888 177.584 -0.118 0.000 1.163 185 A CA 1.534 53.433 52.037 -0.230 0.000 0.652 185 A CB -0.990 17.905 19.000 -0.174 0.000 0.808 185 A HN 0.506 nan 8.150 nan 0.000 0.449 186 G N -1.234 107.490 108.800 -0.127 0.000 2.422 186 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 186 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 186 G C 1.454 176.333 174.900 -0.034 0.000 1.146 186 G CA 1.347 46.406 45.100 -0.069 0.000 0.769 186 G HN 0.743 nan 8.290 nan 0.000 0.547 187 H N 0.117 119.113 119.070 -0.122 0.000 2.491 187 H HA 0.180 4.735 4.556 -0.001 0.000 0.290 187 H C 2.288 177.583 175.328 -0.055 0.000 1.050 187 H CA 0.833 56.830 56.048 -0.085 0.000 1.309 187 H CB -0.025 29.674 29.762 -0.105 0.000 1.392 187 H HN 0.311 nan 8.280 nan 0.000 0.554 188 L N -0.399 120.828 121.223 0.006 0.000 2.446 188 L HA 0.034 4.374 4.340 -0.001 0.000 0.219 188 L C 1.146 177.998 176.870 -0.030 0.000 1.116 188 L CA 0.706 55.546 54.840 -0.000 0.000 0.844 188 L CB -0.087 41.994 42.059 0.038 0.000 0.970 188 L HN 0.456 nan 8.230 nan 0.000 0.457 189 S N -1.072 114.602 115.700 -0.045 0.000 3.490 189 S HA -0.196 4.274 4.470 -0.001 0.000 0.301 189 S C -0.008 174.581 174.600 -0.018 0.000 1.233 189 S CA 0.738 58.915 58.200 -0.039 0.000 0.914 189 S CB -2.789 60.383 63.200 -0.045 0.000 1.047 189 S HN 0.389 nan 8.310 nan 0.000 0.602 190 I N 0.608 121.172 120.570 -0.009 0.000 3.067 190 I HA 0.433 4.602 4.170 -0.001 0.000 0.312 190 I C 0.849 176.969 176.117 0.005 0.000 1.073 190 I CA -1.343 59.961 61.300 0.006 0.000 1.016 190 I CB 1.069 39.084 38.000 0.026 0.000 1.227 190 I HN 0.149 nan 8.210 nan 0.000 0.456 191 Q N 3.563 123.372 119.800 0.016 0.000 2.386 191 Q HA 0.057 4.396 4.340 -0.001 0.000 0.282 191 Q C -1.604 174.418 176.000 0.036 0.000 1.050 191 Q CA -1.065 54.749 55.803 0.019 0.000 0.918 191 Q CB 0.488 29.241 28.738 0.025 0.000 1.266 191 Q HN 0.359 nan 8.270 nan 0.000 0.423 192 P HA -0.071 nan 4.420 nan 0.000 0.240 192 P C 0.021 177.389 177.300 0.113 0.000 1.190 192 P CA 0.940 64.066 63.100 0.044 0.000 0.781 192 P CB 0.389 32.088 31.700 -0.002 0.000 0.931 193 E N -0.427 119.823 120.200 0.084 0.000 2.152 193 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 193 E C 1.879 178.538 176.600 0.098 0.000 0.983 193 E CA 1.210 57.662 56.400 0.086 0.000 0.818 193 E CB -0.468 29.265 29.700 0.056 0.000 0.758 193 E HN 0.153 nan 8.360 nan 0.000 0.467 194 T N -0.161 114.450 114.554 0.096 0.000 3.067 194 T HA -0.067 4.282 4.350 -0.001 0.000 0.261 194 T C 1.314 176.070 174.700 0.093 0.000 1.110 194 T CA 0.148 62.296 62.100 0.080 0.000 1.113 194 T CB -0.211 68.694 68.868 0.062 0.000 0.917 194 T HN 0.148 nan 8.240 nan 0.000 0.499 195 F N 2.336 122.279 119.950 -0.013 0.000 2.146 195 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 195 F C 2.538 178.310 175.800 -0.046 0.000 1.096 195 F CA 1.820 59.798 58.000 -0.036 0.000 1.275 195 F CB -0.576 38.394 39.000 -0.049 0.000 1.008 195 F HN 0.284 nan 8.300 nan 0.000 0.480 196 S N 0.438 116.088 115.700 -0.083 0.000 2.402 196 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 196 S C 2.055 176.556 174.600 -0.166 0.000 1.021 196 S CA 0.929 59.001 58.200 -0.213 0.000 0.974 196 S CB -0.735 62.489 63.200 0.041 0.000 0.800 196 S HN 0.502 nan 8.310 nan 0.000 0.484 197 R N 0.878 121.382 120.500 0.007 0.000 2.120 197 R HA 0.119 4.458 4.340 -0.001 0.000 0.234 197 R C 2.217 178.495 176.300 -0.036 0.000 1.123 197 R CA 1.650 57.795 56.100 0.075 0.000 0.975 197 R CB -0.621 29.710 30.300 0.051 0.000 0.866 197 R HN 0.490 nan 8.270 nan 0.000 0.446 198 I N 0.214 120.687 120.570 -0.163 0.000 2.315 198 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 198 I C 2.226 178.179 176.117 -0.273 0.000 1.117 198 I CA 0.948 62.124 61.300 -0.206 0.000 1.404 198 I CB -0.213 37.633 38.000 -0.257 0.000 1.071 198 I HN 0.141 nan 8.210 nan 0.000 0.419 199 M N -0.098 119.245 119.600 -0.429 0.000 2.175 199 M HA -0.152 4.328 4.480 -0.001 0.000 0.264 199 M C 2.356 178.471 176.300 -0.309 0.000 1.063 199 M CA 1.736 56.778 55.300 -0.431 0.000 1.119 199 M CB -1.394 30.859 32.600 -0.579 0.000 1.377 199 M HN 0.303 nan 8.290 nan 0.000 0.415 200 H N -0.236 118.759 119.070 -0.125 0.000 2.389 200 H HA 0.025 4.580 4.556 -0.001 0.000 0.299 200 H C 2.160 177.456 175.328 -0.053 0.000 1.081 200 H CA 1.131 57.136 56.048 -0.072 0.000 1.345 200 H CB -0.164 29.565 29.762 -0.054 0.000 1.393 200 H HN 0.396 nan 8.280 nan 0.000 0.520 201 R N 0.081 120.615 120.500 0.056 0.000 2.148 201 R HA -0.048 4.291 4.340 -0.001 0.000 0.223 201 R C 1.871 178.197 176.300 0.044 0.000 1.088 201 R CA 0.357 56.486 56.100 0.049 0.000 0.985 201 R CB -0.032 30.300 30.300 0.052 0.000 0.880 201 R HN 0.078 nan 8.270 nan 0.000 0.451 202 L N -0.136 121.072 121.223 -0.025 0.000 2.558 202 L HA 0.172 4.512 4.340 -0.001 0.000 0.225 202 L C 1.582 178.418 176.870 -0.057 0.000 1.128 202 L CA 0.999 55.814 54.840 -0.040 0.000 0.868 202 L CB 0.237 42.192 42.059 -0.173 0.000 1.006 202 L HN 0.081 nan 8.230 nan 0.000 0.454 203 G N -0.962 107.807 108.800 -0.050 0.000 2.608 203 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.210 203 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.210 203 G C 1.065 175.942 174.900 -0.039 0.000 1.139 203 G CA 0.604 45.664 45.100 -0.067 0.000 0.812 203 G HN 0.550 nan 8.290 nan 0.000 0.529 204 D N 0.738 121.139 120.400 0.002 0.000 2.277 204 D HA -0.025 4.615 4.640 -0.001 0.000 0.208 204 D C 1.799 178.101 176.300 0.004 0.000 0.962 204 D CA 0.654 54.660 54.000 0.009 0.000 0.865 204 D CB -0.293 40.520 40.800 0.021 0.000 0.939 204 D HN 0.399 nan 8.370 nan 0.000 0.510 205 E N -0.092 120.115 120.200 0.011 0.000 2.299 205 E HA 0.151 4.500 4.350 -0.001 0.000 0.193 205 E C 0.842 177.440 176.600 -0.004 0.000 0.998 205 E CA 0.483 56.893 56.400 0.017 0.000 0.851 205 E CB -0.005 29.733 29.700 0.063 0.000 0.795 205 E HN 0.429 nan 8.360 nan 0.000 0.492 206 G N 1.159 109.932 108.800 -0.045 0.000 2.370 206 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.268 206 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.268 206 G C 0.343 175.192 174.900 -0.085 0.000 1.122 206 G CA 0.172 45.219 45.100 -0.089 0.000 0.963 206 G HN 0.259 nan 8.290 nan 0.000 0.500 207 I N -1.326 119.181 120.570 -0.105 0.000 4.398 207 I HA 0.433 4.603 4.170 -0.001 0.000 0.310 207 I C 0.808 176.862 176.117 -0.105 0.000 1.232 207 I CA 0.202 61.474 61.300 -0.047 0.000 1.312 207 I CB 0.609 38.647 38.000 0.063 0.000 1.347 207 I HN 0.203 nan 8.210 nan 0.000 0.454 208 I N 0.838 121.301 120.570 -0.179 0.000 2.571 208 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 208 I C -0.697 175.291 176.117 -0.214 0.000 1.115 208 I CA -0.590 60.619 61.300 -0.151 0.000 1.045 208 I CB 1.859 39.802 38.000 -0.095 0.000 1.238 208 I HN 0.043 nan 8.210 nan 0.000 0.424 209 H N 5.939 125.000 119.070 -0.014 0.000 2.505 209 H HA 0.472 5.027 4.556 -0.001 0.000 0.355 209 H C -0.557 174.758 175.328 -0.021 0.000 1.179 209 H CA -0.419 55.623 56.048 -0.011 0.000 1.343 209 H CB 1.623 31.384 29.762 -0.002 0.000 1.501 209 H HN 0.307 nan 8.280 nan 0.000 0.569 210 L N 2.349 123.638 121.223 0.109 0.000 2.292 210 L HA 0.225 4.565 4.340 -0.001 0.000 0.284 210 L C -0.155 176.747 176.870 0.053 0.000 1.065 210 L CA -0.184 54.681 54.840 0.042 0.000 0.806 210 L CB 0.787 42.858 42.059 0.021 0.000 1.175 210 L HN 0.590 nan 8.230 nan 0.000 0.431 211 D N 0.712 121.135 120.400 0.038 0.000 2.752 211 D HA 0.309 4.949 4.640 -0.001 0.000 0.313 211 D C -0.144 176.176 176.300 0.033 0.000 1.225 211 D CA -0.483 53.538 54.000 0.035 0.000 0.976 211 D CB 1.302 42.122 40.800 0.033 0.000 1.443 211 D HN 0.487 nan 8.370 nan 0.000 0.515 212 G N 0.403 109.221 108.800 0.030 0.000 2.716 212 G HA2 0.336 4.295 3.960 -0.001 0.000 0.296 212 G HA3 0.336 4.295 3.960 -0.001 0.000 0.296 212 G C 0.599 175.520 174.900 0.036 0.000 0.811 212 G CA 0.152 45.271 45.100 0.031 0.000 1.758 212 G HN 0.513 nan 8.290 nan 0.000 0.512 213 R N 0.479 121.008 120.500 0.049 0.000 1.373 213 R HA -0.201 4.139 4.340 -0.001 0.000 0.053 213 R C 0.402 176.743 176.300 0.068 0.000 0.951 213 R CA 1.978 58.114 56.100 0.061 0.000 1.972 213 R CB -1.139 29.188 30.300 0.043 0.000 0.285 213 R HN 0.603 nan 8.270 nan 0.000 0.723 214 E N 2.382 122.610 120.200 0.047 0.000 2.238 214 E HA 0.133 4.482 4.350 -0.001 0.000 0.264 214 E C -0.186 176.441 176.600 0.044 0.000 1.136 214 E CA 0.112 56.536 56.400 0.040 0.000 0.929 214 E CB 0.189 29.903 29.700 0.023 0.000 1.010 214 E HN 0.221 nan 8.360 nan 0.000 0.440 215 I N 3.127 123.730 120.570 0.054 0.000 2.416 215 I HA -0.010 4.159 4.170 -0.001 0.000 0.288 215 I C 0.641 176.777 176.117 0.031 0.000 1.051 215 I CA -0.174 61.156 61.300 0.049 0.000 1.375 215 I CB 0.657 38.698 38.000 0.068 0.000 1.407 215 I HN 0.382 nan 8.210 nan 0.000 0.516 216 S N 7.138 122.866 115.700 0.047 0.000 2.480 216 S HA 0.653 5.122 4.470 -0.001 0.000 0.286 216 S C -0.557 174.085 174.600 0.071 0.000 1.180 216 S CA -0.819 57.416 58.200 0.059 0.000 1.075 216 S CB 1.326 64.572 63.200 0.077 0.000 0.996 216 S HN 0.435 nan 8.310 nan 0.000 0.487 217 I N 3.617 124.217 120.570 0.050 0.000 2.336 217 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 217 I C 0.565 176.725 176.117 0.073 0.000 0.991 217 I CA -0.645 60.679 61.300 0.040 0.000 1.227 217 I CB 1.630 39.636 38.000 0.010 0.000 1.366 217 I HN 0.661 nan 8.210 nan 0.000 0.466 218 L N 4.608 125.877 121.223 0.077 0.000 2.269 218 L HA 0.332 4.672 4.340 -0.001 0.000 0.200 218 L C -0.079 176.826 176.870 0.057 0.000 1.069 218 L CA 1.486 56.386 54.840 0.100 0.000 0.804 218 L CB 0.279 42.410 42.059 0.120 0.000 0.987 218 L HN 0.472 nan 8.230 nan 0.000 0.468 219 D N -0.924 119.499 120.400 0.039 0.000 2.492 219 D HA 0.339 4.978 4.640 -0.001 0.000 0.248 219 D C 0.480 176.803 176.300 0.038 0.000 1.101 219 D CA -0.241 53.782 54.000 0.039 0.000 0.840 219 D CB 1.745 42.570 40.800 0.042 0.000 1.209 219 D HN 0.015 nan 8.370 nan 0.000 0.524 220 R N 1.000 121.520 120.500 0.032 0.000 2.189 220 R HA 0.054 4.393 4.340 -0.001 0.000 0.203 220 R C 1.260 177.584 176.300 0.039 0.000 1.012 220 R CA 0.508 56.625 56.100 0.029 0.000 1.015 220 R CB 0.665 30.976 30.300 0.017 0.000 0.938 220 R HN 0.451 nan 8.270 nan 0.000 0.472 221 E N 0.505 120.728 120.200 0.039 0.000 2.076 221 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 221 E C 1.867 178.501 176.600 0.058 0.000 0.979 221 E CA 0.700 57.124 56.400 0.040 0.000 0.807 221 E CB 0.139 29.856 29.700 0.028 0.000 0.761 221 E HN 0.179 nan 8.360 nan 0.000 0.454 222 R N 0.386 120.928 120.500 0.070 0.000 2.235 222 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 222 R C 2.207 178.634 176.300 0.212 0.000 1.059 222 R CA 0.391 56.550 56.100 0.098 0.000 0.997 222 R CB -0.026 30.325 30.300 0.085 0.000 0.884 222 R HN 0.184 nan 8.270 nan 0.000 0.462 223 L N 0.415 121.749 121.223 0.184 0.000 2.217 223 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 223 L C 1.675 178.684 176.870 0.231 0.000 1.107 223 L CA 1.187 56.160 54.840 0.222 0.000 0.783 223 L CB -0.129 41.974 42.059 0.072 0.000 0.919 223 L HN 0.175 nan 8.230 nan 0.000 0.442 224 E N -1.036 119.256 120.200 0.152 0.000 2.358 224 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 224 E C 2.082 178.761 176.600 0.131 0.000 1.010 224 E CA 0.643 57.116 56.400 0.122 0.000 0.856 224 E CB -0.014 29.729 29.700 0.072 0.000 0.795 224 E HN 0.521 nan 8.360 nan 0.000 0.504 225 C N 0.456 119.835 119.300 0.131 0.000 2.495 225 C HA 0.080 4.539 4.460 -0.001 0.000 0.275 225 C C 0.884 175.900 174.990 0.042 0.000 1.392 225 C CA -0.519 58.529 59.018 0.050 0.000 1.766 225 C CB -0.984 26.740 27.740 -0.027 0.000 1.933 225 C HN 0.195 nan 8.230 nan 0.000 0.519 226 F N 2.294 122.271 119.950 0.045 0.000 2.578 226 F HA 0.152 4.678 4.527 -0.001 0.000 0.381 226 F C 0.848 176.723 175.800 0.125 0.000 1.069 226 F CA 1.093 59.125 58.000 0.053 0.000 1.231 226 F CB 0.237 39.257 39.000 0.034 0.000 1.086 226 F HN 0.324 nan 8.300 nan 0.000 0.564 227 E N 0.000 120.349 120.200 0.248 0.000 2.725 227 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 227 E CA 0.000 56.604 56.400 0.340 0.000 0.976 227 E CB 0.000 29.799 29.700 0.164 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440