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 2xd0_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKFYTISSKY IEYLKEFDDK VPNSEDPTYQ NPKAFIGIVL EIQGHKYLAP DATA SEQUENCE LTSPKKWHNN VKESSLSCFK LHENGVPENQ LGLINLKFMI PIIEAEVSLL DATA SEQUENCE DLGNMPNTPY KRMLYKQLQF IRANSDKIAS KSDTLRNLVL QGKMQGTCNF DATA SEQUENCE SLLEEKYRDF GK 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 K N 0.796 121.123 120.400 -0.122 0.000 2.522 2 K HA 0.736 5.058 4.320 0.002 0.000 0.275 2 K C -1.758 174.675 176.600 -0.278 0.000 1.006 2 K CA -0.786 55.333 56.287 -0.280 0.000 0.890 2 K CB 2.456 34.825 32.500 -0.219 0.000 1.475 2 K HN 0.367 nan 8.250 nan 0.000 0.441 3 F N 1.189 121.076 119.950 -0.105 0.000 2.396 3 F HA 0.392 4.920 4.527 0.002 0.000 0.343 3 F C -0.072 175.648 175.800 -0.134 0.000 1.104 3 F CA 0.031 58.022 58.000 -0.016 0.000 1.161 3 F CB 0.464 39.437 39.000 -0.045 0.000 1.146 3 F HN 0.302 nan 8.300 nan 0.000 0.522 4 Y N -0.582 119.901 120.300 0.306 0.000 2.634 4 Y HA 0.604 5.156 4.550 0.002 0.000 0.340 4 Y C 0.173 176.218 175.900 0.241 0.000 1.058 4 Y CA -0.999 57.225 58.100 0.207 0.000 1.081 4 Y CB 2.330 40.871 38.460 0.136 0.000 1.295 4 Y HN 0.590 nan 8.280 nan 0.000 0.487 5 T N -0.841 113.910 114.554 0.329 0.000 2.930 5 T HA 0.830 5.181 4.350 0.002 0.000 0.290 5 T C -1.017 173.749 174.700 0.110 0.000 1.052 5 T CA -0.777 61.473 62.100 0.251 0.000 1.017 5 T CB 1.611 70.595 68.868 0.194 0.000 1.137 5 T HN 0.446 nan 8.240 nan 0.000 0.511 6 I N 1.988 122.573 120.570 0.026 0.000 2.498 6 I HA 0.360 4.532 4.170 0.002 0.000 0.290 6 I C 0.579 176.725 176.117 0.048 0.000 1.032 6 I CA -1.089 60.174 61.300 -0.063 0.000 1.073 6 I CB 2.349 40.166 38.000 -0.304 0.000 1.251 6 I HN 0.956 nan 8.210 nan 0.000 0.426 7 S N 3.326 119.065 115.700 0.064 0.000 2.558 7 S HA 0.029 4.501 4.470 0.002 0.000 0.291 7 S C 1.013 175.703 174.600 0.149 0.000 1.306 7 S CA -0.356 57.912 58.200 0.112 0.000 1.056 7 S CB 1.057 64.333 63.200 0.126 0.000 0.836 7 S HN 0.667 nan 8.310 nan 0.000 0.504 8 S N 3.385 119.169 115.700 0.139 0.000 2.382 8 S HA -0.110 4.361 4.470 0.002 0.000 0.228 8 S C 1.654 176.348 174.600 0.157 0.000 1.027 8 S CA 1.550 59.831 58.200 0.136 0.000 0.991 8 S CB -0.345 62.922 63.200 0.112 0.000 0.823 8 S HN 0.841 nan 8.310 nan 0.000 0.469 9 K N 0.611 121.132 120.400 0.201 0.000 2.148 9 K HA -0.004 4.317 4.320 0.002 0.000 0.204 9 K C 1.718 178.536 176.600 0.364 0.000 1.050 9 K CA 0.869 57.318 56.287 0.269 0.000 0.942 9 K CB -0.540 32.133 32.500 0.288 0.000 0.724 9 K HN 0.446 nan 8.250 nan 0.000 0.446 10 Y N 0.984 121.358 120.300 0.122 0.000 2.286 10 Y HA -0.024 4.527 4.550 0.002 0.000 0.293 10 Y C 1.644 177.533 175.900 -0.018 0.000 1.124 10 Y CA 0.879 58.887 58.100 -0.154 0.000 1.178 10 Y CB 0.080 38.329 38.460 -0.351 0.000 1.010 10 Y HN -0.134 nan 8.280 nan 0.000 0.536 11 I N 0.788 121.363 120.570 0.009 0.000 2.179 11 I HA -0.286 3.886 4.170 0.002 0.000 0.242 11 I C 2.166 178.268 176.117 -0.024 0.000 1.088 11 I CA 1.649 62.926 61.300 -0.038 0.000 1.357 11 I CB -1.280 36.761 38.000 0.068 0.000 1.051 11 I HN 0.367 nan 8.210 nan 0.000 0.409 12 E N -0.214 120.019 120.200 0.055 0.000 2.097 12 E HA -0.294 4.058 4.350 0.002 0.000 0.196 12 E C 2.204 178.846 176.600 0.069 0.000 1.000 12 E CA 1.633 58.072 56.400 0.065 0.000 0.804 12 E CB -0.410 29.354 29.700 0.106 0.000 0.740 12 E HN 0.502 nan 8.360 nan 0.000 0.454 13 Y N 1.466 121.772 120.300 0.009 0.000 2.097 13 Y HA -0.218 4.333 4.550 0.002 0.000 0.282 13 Y C 1.937 177.861 175.900 0.040 0.000 1.152 13 Y CA 1.508 59.646 58.100 0.063 0.000 1.136 13 Y CB -0.312 38.268 38.460 0.199 0.000 0.975 13 Y HN -0.063 nan 8.280 nan 0.000 0.498 14 L N 0.060 121.141 121.223 -0.237 0.000 2.093 14 L HA -0.216 4.125 4.340 0.002 0.000 0.208 14 L C 2.469 179.278 176.870 -0.102 0.000 1.085 14 L CA 1.589 56.304 54.840 -0.208 0.000 0.755 14 L CB -0.590 41.323 42.059 -0.243 0.000 0.904 14 L HN 0.113 nan 8.230 nan 0.000 0.435 15 K N 0.224 120.562 120.400 -0.104 0.000 2.218 15 K HA -0.223 4.098 4.320 0.002 0.000 0.205 15 K C 1.919 178.440 176.600 -0.132 0.000 1.046 15 K CA 1.367 57.605 56.287 -0.081 0.000 0.933 15 K CB -0.053 32.414 32.500 -0.055 0.000 0.728 15 K HN 0.380 nan 8.250 nan 0.000 0.454 16 E N -0.742 119.314 120.200 -0.240 0.000 2.153 16 E HA -0.179 4.173 4.350 0.002 0.000 0.194 16 E C 1.464 177.755 176.600 -0.516 0.000 0.988 16 E CA 1.178 57.328 56.400 -0.417 0.000 0.811 16 E CB -0.006 29.320 29.700 -0.623 0.000 0.746 16 E HN 0.296 nan 8.360 nan 0.000 0.466 17 F N -0.042 119.793 119.950 -0.191 0.000 2.383 17 F HA 0.121 4.649 4.527 0.002 0.000 0.287 17 F C 0.867 176.608 175.800 -0.098 0.000 1.069 17 F CA 0.091 58.006 58.000 -0.142 0.000 1.402 17 F CB 0.567 39.467 39.000 -0.166 0.000 1.116 17 F HN -0.195 nan 8.300 nan 0.000 0.549 18 D N -0.132 120.317 120.400 0.081 0.000 2.469 18 D HA 0.123 4.764 4.640 0.002 0.000 0.251 18 D C -0.211 176.081 176.300 -0.013 0.000 1.173 18 D CA -0.476 53.541 54.000 0.028 0.000 0.882 18 D CB 0.832 41.653 40.800 0.035 0.000 1.129 18 D HN 0.236 nan 8.370 nan 0.000 0.549 19 D N 2.023 122.404 120.400 -0.031 0.000 2.392 19 D HA -0.100 4.541 4.640 0.002 0.000 0.228 19 D C 0.993 177.252 176.300 -0.069 0.000 1.003 19 D CA 0.798 54.768 54.000 -0.050 0.000 0.917 19 D CB 0.279 41.048 40.800 -0.051 0.000 0.890 19 D HN 0.242 nan 8.370 nan 0.000 0.532 20 K N 0.157 120.518 120.400 -0.064 0.000 2.379 20 K HA 0.101 4.422 4.320 0.002 0.000 0.194 20 K C 0.029 176.533 176.600 -0.160 0.000 1.031 20 K CA -0.141 56.063 56.287 -0.138 0.000 1.037 20 K CB 0.621 33.091 32.500 -0.051 0.000 0.824 20 K HN 0.069 nan 8.250 nan 0.000 0.516 21 V N 4.201 124.095 119.914 -0.034 0.000 2.681 21 V HA -0.079 4.043 4.120 0.002 0.000 0.306 21 V C -2.182 173.913 176.094 0.001 0.000 1.077 21 V CA -0.724 61.594 62.300 0.029 0.000 1.224 21 V CB -0.116 31.723 31.823 0.027 0.000 0.879 21 V HN 0.123 nan 8.190 nan 0.000 0.494 22 P HA 0.100 nan 4.420 nan 0.000 0.268 22 P C -0.399 176.983 177.300 0.136 0.000 1.205 22 P CA -0.269 62.878 63.100 0.079 0.000 0.771 22 P CB 0.308 32.127 31.700 0.198 0.000 0.858 23 N N 0.830 119.593 118.700 0.104 0.000 2.441 23 N HA 0.001 4.742 4.740 0.002 0.000 0.251 23 N C 1.101 176.756 175.510 0.242 0.000 1.242 23 N CA 0.266 53.393 53.050 0.128 0.000 0.898 23 N CB 0.361 38.899 38.487 0.084 0.000 1.100 23 N HN 0.343 nan 8.380 nan 0.000 0.443 24 S N 0.509 116.335 115.700 0.210 0.000 2.591 24 S HA 0.054 4.525 4.470 0.002 0.000 0.235 24 S C 0.012 174.752 174.600 0.233 0.000 1.074 24 S CA 0.068 58.432 58.200 0.274 0.000 0.925 24 S CB 0.205 63.534 63.200 0.216 0.000 0.818 24 S HN 0.452 nan 8.310 nan 0.000 0.535 25 E N 2.594 122.846 120.200 0.088 0.000 2.259 25 E HA 0.436 4.787 4.350 0.002 0.000 0.281 25 E C -1.109 175.359 176.600 -0.220 0.000 1.027 25 E CA -0.004 56.390 56.400 -0.010 0.000 0.838 25 E CB 1.147 30.844 29.700 -0.005 0.000 1.066 25 E HN 0.377 nan 8.360 nan 0.000 0.401 26 D N 2.978 123.148 120.400 -0.384 0.000 2.836 26 D HA 0.163 4.804 4.640 0.002 0.000 0.215 26 D C -2.292 173.786 176.300 -0.369 0.000 1.255 26 D CA -1.447 52.187 54.000 -0.611 0.000 0.822 26 D CB 2.164 42.093 40.800 -1.452 0.000 1.656 26 D HN -0.040 nan 8.370 nan 0.000 0.511 27 P HA 0.062 nan 4.420 nan 0.000 0.229 27 P C 1.026 178.295 177.300 -0.052 0.000 1.160 27 P CA 0.771 63.814 63.100 -0.095 0.000 0.777 27 P CB 0.377 32.033 31.700 -0.073 0.000 0.814 28 T N -2.651 111.862 114.554 -0.067 0.000 2.985 28 T HA -0.056 4.295 4.350 0.002 0.000 0.266 28 T C 0.496 175.298 174.700 0.171 0.000 1.076 28 T CA 0.463 62.588 62.100 0.042 0.000 1.135 28 T CB -0.651 68.255 68.868 0.063 0.000 0.890 28 T HN -0.052 nan 8.240 nan 0.000 0.480 29 Y N 3.217 123.504 120.300 -0.022 0.000 2.650 29 Y HA 0.122 4.674 4.550 0.003 0.000 0.331 29 Y C 1.606 177.471 175.900 -0.058 0.000 1.165 29 Y CA -1.143 56.934 58.100 -0.037 0.000 1.473 29 Y CB -0.089 38.359 38.460 -0.020 0.000 1.224 29 Y HN 0.297 nan 8.280 nan 0.000 0.533 30 Q N 1.944 121.767 119.800 0.038 0.000 2.134 30 Q HA 0.034 4.376 4.340 0.002 0.000 0.195 30 Q C 0.019 175.951 176.000 -0.112 0.000 0.958 30 Q CA 0.668 56.441 55.803 -0.051 0.000 0.840 30 Q CB 0.322 28.998 28.738 -0.104 0.000 0.918 30 Q HN 0.614 nan 8.270 nan 0.000 0.467 31 N N 1.178 119.743 118.700 -0.225 0.000 2.432 31 N HA 0.359 5.100 4.740 0.002 0.000 0.292 31 N C -2.640 172.797 175.510 -0.122 0.000 1.193 31 N CA -1.418 51.480 53.050 -0.253 0.000 0.878 31 N CB 0.924 39.044 38.487 -0.611 0.000 1.252 31 N HN -0.117 nan 8.380 nan 0.000 0.520 32 P HA 0.044 nan 4.420 nan 0.000 0.269 32 P C -0.313 176.998 177.300 0.019 0.000 1.209 32 P CA -0.010 63.126 63.100 0.060 0.000 0.776 32 P CB 0.596 32.354 31.700 0.098 0.000 0.876 33 K N 1.984 122.411 120.400 0.046 0.000 2.436 33 K HA 0.339 4.661 4.320 0.002 0.000 0.282 33 K C -0.414 176.274 176.600 0.146 0.000 1.044 33 K CA -0.064 56.209 56.287 -0.023 0.000 1.028 33 K CB -0.174 32.361 32.500 0.059 0.000 0.919 33 K HN 0.516 nan 8.250 nan 0.000 0.474 34 A N 4.992 127.849 122.820 0.062 0.000 2.305 34 A HA 0.579 4.901 4.320 0.002 0.000 0.322 34 A C -1.104 176.582 177.584 0.170 0.000 1.187 34 A CA -0.683 51.478 52.037 0.207 0.000 0.825 34 A CB 0.297 19.374 19.000 0.128 0.000 1.164 34 A HN 0.680 nan 8.150 nan 0.000 0.498 35 F N 0.943 121.044 119.950 0.252 0.000 2.507 35 F HA 0.578 5.107 4.527 0.002 0.000 0.327 35 F C 0.153 176.139 175.800 0.309 0.000 1.068 35 F CA -0.684 57.466 58.000 0.250 0.000 0.965 35 F CB 1.805 40.929 39.000 0.206 0.000 1.192 35 F HN 0.440 nan 8.300 nan 0.000 0.476 36 I N 1.241 122.035 120.570 0.373 0.000 2.437 36 I HA 0.515 4.687 4.170 0.002 0.000 0.298 36 I C 0.115 176.356 176.117 0.206 0.000 0.984 36 I CA -0.448 60.996 61.300 0.239 0.000 1.214 36 I CB 1.383 39.454 38.000 0.119 0.000 1.365 36 I HN 0.541 nan 8.210 nan 0.000 0.469 37 G N 8.061 116.978 108.800 0.195 0.000 2.350 37 G HA2 0.489 4.451 3.960 0.002 0.000 0.306 37 G HA3 0.489 4.451 3.960 0.002 0.000 0.306 37 G C -0.176 174.775 174.900 0.085 0.000 1.094 37 G CA -0.366 44.895 45.100 0.268 0.000 0.953 37 G HN 0.670 nan 8.290 nan 0.000 0.420 38 I N 2.351 122.905 120.570 -0.027 0.000 7.907 38 I HA -0.180 3.991 4.170 0.002 0.000 0.126 38 I C 1.092 177.204 176.117 -0.009 0.000 1.799 38 I CA 0.172 61.458 61.300 -0.023 0.000 2.135 38 I CB -1.463 36.524 38.000 -0.021 0.000 3.645 38 I HN 0.353 nan 8.210 nan 0.000 0.198 39 V N 6.213 126.130 119.914 0.004 0.000 3.174 39 V HA 0.270 4.392 4.120 0.002 0.000 0.254 39 V C 0.733 176.796 176.094 -0.051 0.000 1.120 39 V CA 1.043 63.326 62.300 -0.028 0.000 1.114 39 V CB 0.702 32.521 31.823 -0.006 0.000 0.756 39 V HN 0.562 nan 8.190 nan 0.000 0.467 40 L N 0.573 121.789 121.223 -0.010 0.000 2.641 40 L HA 0.464 4.805 4.340 0.002 0.000 0.261 40 L C -1.488 175.418 176.870 0.059 0.000 0.926 40 L CA -0.364 54.460 54.840 -0.026 0.000 0.917 40 L CB 1.990 43.967 42.059 -0.137 0.000 1.361 40 L HN 0.128 nan 8.230 nan 0.000 0.417 41 E N 5.963 126.179 120.200 0.028 0.000 2.182 41 E HA 0.575 4.926 4.350 0.002 0.000 0.258 41 E C -1.820 174.796 176.600 0.027 0.000 0.879 41 E CA -0.463 55.965 56.400 0.045 0.000 0.754 41 E CB 1.978 31.685 29.700 0.012 0.000 1.162 41 E HN 0.615 nan 8.360 nan 0.000 0.419 42 I N 3.565 124.169 120.570 0.057 0.000 2.692 42 I HA 0.131 4.303 4.170 0.002 0.000 0.293 42 I C -0.586 175.515 176.117 -0.027 0.000 1.200 42 I CA -0.274 61.039 61.300 0.021 0.000 1.036 42 I CB 1.494 39.511 38.000 0.030 0.000 1.258 42 I HN 0.739 nan 8.210 nan 0.000 0.421 43 Q N 5.021 124.772 119.800 -0.082 0.000 2.457 43 Q HA -0.248 4.094 4.340 0.002 0.000 0.283 43 Q C 0.895 176.639 176.000 -0.425 0.000 1.234 43 Q CA 0.956 56.650 55.803 -0.181 0.000 0.877 43 Q CB -1.618 27.053 28.738 -0.112 0.000 1.250 43 Q HN 1.320 nan 8.270 nan 0.000 0.481 44 G N -0.925 107.713 108.800 -0.271 0.000 2.199 44 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 44 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 44 G C -0.094 174.701 174.900 -0.174 0.000 0.982 44 G CA 0.384 45.343 45.100 -0.236 0.000 0.632 44 G HN 0.541 nan 8.290 nan 0.000 0.529 45 H N 0.763 119.866 119.070 0.056 0.000 2.473 45 H HA 0.582 5.139 4.556 0.002 0.000 0.327 45 H C 0.184 175.483 175.328 -0.048 0.000 1.105 45 H CA -0.153 55.890 56.048 -0.009 0.000 1.280 45 H CB 1.087 30.812 29.762 -0.062 0.000 1.450 45 H HN 0.284 nan 8.280 nan 0.000 0.492 46 K N 3.043 123.426 120.400 -0.028 0.000 2.323 46 K HA 0.310 4.632 4.320 0.002 0.000 0.259 46 K C -0.945 175.533 176.600 -0.202 0.000 0.947 46 K CA -0.514 55.740 56.287 -0.055 0.000 0.819 46 K CB 1.528 33.988 32.500 -0.067 0.000 1.109 46 K HN 0.434 nan 8.250 nan 0.000 0.429 47 Y N 2.264 122.501 120.300 -0.105 0.000 2.361 47 Y HA 0.382 4.934 4.550 0.003 0.000 0.332 47 Y C 0.120 175.972 175.900 -0.081 0.000 1.101 47 Y CA -0.768 57.264 58.100 -0.114 0.000 1.137 47 Y CB 1.156 39.529 38.460 -0.146 0.000 1.207 47 Y HN 0.237 nan 8.280 nan 0.000 0.463 48 L N 2.852 124.130 121.223 0.092 0.000 2.334 48 L HA 0.878 5.219 4.340 0.002 0.000 0.273 48 L C -0.518 176.561 176.870 0.347 0.000 1.013 48 L CA -1.165 53.767 54.840 0.154 0.000 0.816 48 L CB 1.841 43.934 42.059 0.056 0.000 1.278 48 L HN 0.667 nan 8.230 nan 0.000 0.431 49 A N 3.017 126.048 122.820 0.353 0.000 2.356 49 A HA 0.811 5.133 4.320 0.002 0.000 0.310 49 A C -2.662 175.025 177.584 0.172 0.000 1.075 49 A CA -1.623 50.591 52.037 0.294 0.000 0.746 49 A CB 1.357 20.456 19.000 0.165 0.000 1.221 49 A HN 0.360 nan 8.150 nan 0.000 0.443 50 P HA 0.309 nan 4.420 nan 0.000 0.276 50 P C -0.689 176.509 177.300 -0.170 0.000 1.230 50 P CA -0.036 62.734 63.100 -0.549 0.000 0.776 50 P CB 0.776 32.216 31.700 -0.433 0.000 0.888 51 L N 2.535 123.667 121.223 -0.151 0.000 2.418 51 L HA 0.525 4.866 4.340 0.002 0.000 0.265 51 L C 1.185 178.039 176.870 -0.027 0.000 1.143 51 L CA 0.693 55.528 54.840 -0.008 0.000 0.809 51 L CB 0.911 43.003 42.059 0.055 0.000 1.124 51 L HN 0.406 nan 8.230 nan 0.000 0.456 52 T N 0.691 115.264 114.554 0.031 0.000 2.952 52 T HA 0.460 4.811 4.350 0.002 0.000 0.305 52 T C -0.345 174.399 174.700 0.072 0.000 1.064 52 T CA -0.530 61.600 62.100 0.050 0.000 1.008 52 T CB 0.972 69.917 68.868 0.130 0.000 1.078 52 T HN 0.754 nan 8.240 nan 0.000 0.459 53 S N 5.523 121.244 115.700 0.035 0.000 2.596 53 S HA 0.502 4.973 4.470 0.002 0.000 0.260 53 S C -2.423 172.193 174.600 0.026 0.000 1.336 53 S CA -0.885 57.328 58.200 0.022 0.000 0.993 53 S CB 0.105 63.296 63.200 -0.015 0.000 0.923 53 S HN 0.640 nan 8.310 nan 0.000 0.567 54 P HA 0.380 nan 4.420 nan 0.000 0.271 54 P C -0.867 176.144 177.300 -0.482 0.000 1.216 54 P CA -0.262 62.742 63.100 -0.161 0.000 0.776 54 P CB 0.467 32.118 31.700 -0.080 0.000 0.881 55 K N 1.763 121.459 120.400 -1.173 0.000 2.346 55 K HA 0.308 4.629 4.320 0.002 0.000 0.238 55 K C 1.356 177.525 176.600 -0.718 0.000 1.039 55 K CA -0.651 55.109 56.287 -0.878 0.000 0.861 55 K CB 0.655 32.547 32.500 -1.013 0.000 1.278 55 K HN 0.036 nan 8.250 nan 0.000 0.460 56 K N 0.612 120.792 120.400 -0.366 0.000 2.057 56 K HA -0.101 4.221 4.320 0.002 0.000 0.207 56 K C 1.428 177.971 176.600 -0.094 0.000 1.049 56 K CA 1.564 57.756 56.287 -0.158 0.000 0.931 56 K CB -0.411 32.081 32.500 -0.013 0.000 0.714 56 K HN 0.727 nan 8.250 nan 0.000 0.440 57 W N 1.304 122.583 121.300 -0.034 0.000 2.961 57 W HA 0.025 4.685 4.660 0.002 0.000 0.240 57 W C 0.579 177.180 176.519 0.137 0.000 1.305 57 W CA 0.318 57.690 57.345 0.044 0.000 1.465 57 W CB -1.145 28.349 29.460 0.056 0.000 1.135 57 W HN 0.231 nan 8.180 nan 0.000 0.688 58 H N 1.215 120.024 119.070 -0.435 0.000 2.423 58 H HA -0.117 4.440 4.556 0.003 0.000 0.297 58 H C 1.716 176.979 175.328 -0.109 0.000 1.075 58 H CA 1.233 57.044 56.048 -0.395 0.000 1.342 58 H CB 0.076 29.550 29.762 -0.481 0.000 1.395 58 H HN 0.092 nan 8.280 nan 0.000 0.530 59 N N 0.839 119.574 118.700 0.058 0.000 2.364 59 N HA -0.128 4.614 4.740 0.002 0.000 0.183 59 N C 0.969 176.518 175.510 0.065 0.000 1.022 59 N CA 0.892 53.965 53.050 0.039 0.000 0.883 59 N CB -0.310 38.189 38.487 0.020 0.000 0.965 59 N HN 0.572 nan 8.380 nan 0.000 0.438 60 N N -0.192 118.584 118.700 0.127 0.000 2.424 60 N HA 0.003 4.744 4.740 0.002 0.000 0.178 60 N C 0.139 175.724 175.510 0.125 0.000 1.060 60 N CA -0.141 52.986 53.050 0.128 0.000 0.901 60 N CB 0.779 39.367 38.487 0.167 0.000 0.979 60 N HN -0.064 nan 8.380 nan 0.000 0.451 61 V N 3.016 123.018 119.914 0.146 0.000 2.508 61 V HA 0.043 4.164 4.120 0.002 0.000 0.281 61 V C -0.270 175.853 176.094 0.047 0.000 1.041 61 V CA -0.484 61.886 62.300 0.117 0.000 1.016 61 V CB 0.488 32.401 31.823 0.150 0.000 0.984 61 V HN 0.077 nan 8.190 nan 0.000 0.478 62 K N 4.676 125.099 120.400 0.039 0.000 2.295 62 K HA 0.129 4.450 4.320 0.002 0.000 0.270 62 K C 0.820 177.422 176.600 0.003 0.000 1.011 62 K CA -0.199 56.099 56.287 0.018 0.000 0.953 62 K CB 0.842 33.355 32.500 0.021 0.000 0.956 62 K HN 0.726 nan 8.250 nan 0.000 0.477 63 E N 1.258 121.453 120.200 -0.008 0.000 2.267 63 E HA -0.157 4.195 4.350 0.002 0.000 0.197 63 E C 1.226 177.830 176.600 0.007 0.000 0.998 63 E CA 1.462 57.849 56.400 -0.022 0.000 0.830 63 E CB 0.071 29.762 29.700 -0.014 0.000 0.751 63 E HN 0.632 nan 8.360 nan 0.000 0.491 64 S N -1.351 114.361 115.700 0.020 0.000 2.575 64 S HA 0.114 4.586 4.470 0.002 0.000 0.215 64 S C 0.950 175.572 174.600 0.036 0.000 0.966 64 S CA 0.003 58.223 58.200 0.033 0.000 0.911 64 S CB 0.044 63.260 63.200 0.026 0.000 0.780 64 S HN 0.105 nan 8.310 nan 0.000 0.514 65 S N 0.963 116.682 115.700 0.032 0.000 2.549 65 S HA 0.221 4.693 4.470 0.002 0.000 0.286 65 S C 0.798 175.424 174.600 0.043 0.000 1.314 65 S CA -0.601 57.619 58.200 0.034 0.000 1.062 65 S CB 0.336 63.557 63.200 0.036 0.000 0.865 65 S HN 0.347 nan 8.310 nan 0.000 0.498 66 L N 4.833 126.074 121.223 0.031 0.000 2.554 66 L HA 0.193 4.535 4.340 0.002 0.000 0.226 66 L C 2.238 179.121 176.870 0.022 0.000 1.137 66 L CA 1.242 56.099 54.840 0.029 0.000 0.863 66 L CB -0.687 41.382 42.059 0.017 0.000 0.985 66 L HN 0.722 nan 8.230 nan 0.000 0.451 67 S N -2.059 113.649 115.700 0.012 0.000 2.478 67 S HA 0.093 4.564 4.470 0.002 0.000 0.222 67 S C 0.594 175.194 174.600 0.001 0.000 1.008 67 S CA -0.004 58.183 58.200 -0.022 0.000 0.928 67 S CB 0.102 63.274 63.200 -0.046 0.000 0.781 67 S HN 0.387 nan 8.310 nan 0.000 0.518 68 C N 0.722 120.048 119.300 0.043 0.000 2.888 68 C HA 0.633 5.094 4.460 0.002 0.000 0.308 68 C C -0.885 174.177 174.990 0.120 0.000 1.213 68 C CA -1.351 57.702 59.018 0.057 0.000 1.461 68 C CB 0.679 28.423 27.740 0.007 0.000 1.934 68 C HN 0.456 nan 8.230 nan 0.000 0.474 69 F N 3.061 123.008 119.950 -0.005 0.000 2.325 69 F HA 0.412 4.939 4.527 0.001 0.000 0.369 69 F C 0.476 176.294 175.800 0.029 0.000 1.095 69 F CA -0.367 57.647 58.000 0.023 0.000 1.082 69 F CB 0.406 39.425 39.000 0.032 0.000 1.289 69 F HN 0.514 nan 8.300 nan 0.000 0.462 70 K N 5.352 125.507 120.400 -0.407 0.000 2.448 70 K HA 0.266 4.587 4.320 0.002 0.000 0.278 70 K C -1.073 175.329 176.600 -0.329 0.000 1.009 70 K CA -0.323 55.779 56.287 -0.309 0.000 0.995 70 K CB 0.723 33.076 32.500 -0.244 0.000 0.917 70 K HN 0.384 nan 8.250 nan 0.000 0.481 71 L N 3.099 124.216 121.223 -0.177 0.000 2.346 71 L HA 0.408 4.750 4.340 0.002 0.000 0.276 71 L C -0.418 176.210 176.870 -0.403 0.000 1.006 71 L CA -0.340 54.353 54.840 -0.244 0.000 0.817 71 L CB 1.100 43.162 42.059 0.004 0.000 1.272 71 L HN 0.810 nan 8.230 nan 0.000 0.421 72 H N -0.872 117.655 119.070 -0.904 0.000 3.017 72 H HA 0.482 5.039 4.556 0.002 0.000 0.346 72 H C -0.896 174.048 175.328 -0.640 0.000 1.286 72 H CA -1.017 54.663 56.048 -0.612 0.000 1.120 72 H CB 0.799 30.290 29.762 -0.451 0.000 1.860 72 H HN 0.539 nan 8.280 nan 0.000 0.542 73 E N 1.004 121.135 120.200 -0.116 0.000 2.413 73 E HA 0.002 4.353 4.350 0.002 0.000 0.263 73 E C -0.686 175.956 176.600 0.069 0.000 1.015 73 E CA -0.373 56.010 56.400 -0.029 0.000 0.916 73 E CB 0.354 30.070 29.700 0.027 0.000 0.947 73 E HN 0.631 nan 8.360 nan 0.000 0.440 74 N N 2.459 121.239 118.700 0.132 0.000 2.315 74 N HA 0.023 4.765 4.740 0.002 0.000 0.270 74 N C 0.541 176.154 175.510 0.170 0.000 1.329 74 N CA 1.478 54.657 53.050 0.216 0.000 0.860 74 N CB 0.300 38.900 38.487 0.188 0.000 1.095 74 N HN 0.752 nan 8.380 nan 0.000 0.487 75 G N 1.329 110.254 108.800 0.209 0.000 2.153 75 G HA2 -0.250 3.711 3.960 0.002 0.000 0.252 75 G HA3 -0.250 3.711 3.960 0.002 0.000 0.252 75 G C -0.100 174.847 174.900 0.079 0.000 0.994 75 G CA 0.327 45.506 45.100 0.131 0.000 0.698 75 G HN 0.497 nan 8.290 nan 0.000 0.521 76 V N -0.478 119.487 119.914 0.085 0.000 2.462 76 V HA 0.238 4.359 4.120 0.002 0.000 0.257 76 V C -1.028 175.029 176.094 -0.062 0.000 0.944 76 V CA -0.467 61.840 62.300 0.013 0.000 0.903 76 V CB 1.581 33.415 31.823 0.019 0.000 1.128 76 V HN 0.051 nan 8.190 nan 0.000 0.486 77 P HA -0.177 nan 4.420 nan 0.000 0.221 77 P C 1.556 178.662 177.300 -0.324 0.000 1.145 77 P CA 1.165 63.944 63.100 -0.534 0.000 0.795 77 P CB 0.330 31.770 31.700 -0.433 0.000 0.775 78 E N -0.963 119.136 120.200 -0.168 0.000 2.481 78 E HA -0.102 4.249 4.350 0.002 0.000 0.195 78 E C 0.429 176.979 176.600 -0.083 0.000 1.047 78 E CA 0.477 56.809 56.400 -0.114 0.000 0.867 78 E CB -0.860 28.793 29.700 -0.078 0.000 0.858 78 E HN 0.096 nan 8.360 nan 0.000 0.513 79 N N 2.667 121.325 118.700 -0.070 0.000 3.188 79 N HA -0.014 4.727 4.740 0.002 0.000 0.279 79 N C -0.568 174.919 175.510 -0.038 0.000 1.213 79 N CA -0.134 52.892 53.050 -0.040 0.000 1.138 79 N CB 0.050 38.526 38.487 -0.019 0.000 1.417 79 N HN 0.035 nan 8.380 nan 0.000 0.526 80 Q N 1.152 120.922 119.800 -0.050 0.000 2.361 80 Q HA 0.019 4.360 4.340 0.002 0.000 0.276 80 Q C 0.048 176.025 176.000 -0.039 0.000 1.022 80 Q CA 0.184 55.960 55.803 -0.046 0.000 0.898 80 Q CB 1.197 29.906 28.738 -0.049 0.000 1.246 80 Q HN 0.395 nan 8.270 nan 0.000 0.410 81 L N 1.555 122.748 121.223 -0.049 0.000 3.347 81 L HA 0.269 4.610 4.340 0.002 0.000 0.306 81 L C 0.643 177.504 176.870 -0.014 0.000 1.301 81 L CA 0.827 55.645 54.840 -0.035 0.000 0.985 81 L CB 0.214 42.241 42.059 -0.054 0.000 1.400 81 L HN 0.923 nan 8.230 nan 0.000 0.601 82 G N 0.558 109.355 108.800 -0.005 0.000 2.593 82 G HA2 -0.038 3.924 3.960 0.002 0.000 0.237 82 G HA3 -0.038 3.924 3.960 0.002 0.000 0.237 82 G C -0.955 173.920 174.900 -0.042 0.000 1.312 82 G CA -0.080 45.032 45.100 0.021 0.000 0.896 82 G HN 0.613 nan 8.290 nan 0.000 0.574 83 L N -3.244 117.953 121.223 -0.043 0.000 2.622 83 L HA 0.837 5.178 4.340 0.002 0.000 0.258 83 L C -0.263 176.632 176.870 0.042 0.000 0.996 83 L CA -1.289 53.518 54.840 -0.054 0.000 0.858 83 L CB 1.422 43.333 42.059 -0.247 0.000 1.449 83 L HN 0.803 nan 8.230 nan 0.000 0.411 84 I N 2.117 122.761 120.570 0.122 0.000 2.322 84 I HA 0.241 4.413 4.170 0.002 0.000 0.292 84 I C 0.155 176.335 176.117 0.106 0.000 1.060 84 I CA -0.076 61.304 61.300 0.134 0.000 1.309 84 I CB 0.637 38.745 38.000 0.181 0.000 1.415 84 I HN 0.612 nan 8.210 nan 0.000 0.492 85 N N 7.194 125.953 118.700 0.098 0.000 3.050 85 N HA 0.143 4.885 4.740 0.002 0.000 0.289 85 N C 1.098 176.643 175.510 0.059 0.000 1.209 85 N CA 0.067 53.177 53.050 0.100 0.000 1.154 85 N CB 0.323 38.942 38.487 0.219 0.000 1.444 85 N HN 0.605 nan 8.380 nan 0.000 0.529 86 L N 1.173 122.419 121.223 0.038 0.000 2.129 86 L HA -0.257 4.085 4.340 0.002 0.000 0.212 86 L C 2.100 178.979 176.870 0.015 0.000 1.087 86 L CA 1.300 56.161 54.840 0.035 0.000 0.757 86 L CB -0.319 41.752 42.059 0.020 0.000 0.896 86 L HN 0.461 nan 8.230 nan 0.000 0.434 87 K N -0.195 120.103 120.400 -0.171 0.000 2.442 87 K HA -0.140 4.182 4.320 0.002 0.000 0.198 87 K C 0.865 177.286 176.600 -0.298 0.000 1.044 87 K CA 1.444 57.541 56.287 -0.317 0.000 0.948 87 K CB -0.292 31.827 32.500 -0.636 0.000 0.762 87 K HN 0.295 nan 8.250 nan 0.000 0.472 88 F N 1.969 122.044 119.950 0.208 0.000 2.805 88 F HA 0.313 4.842 4.527 0.003 0.000 0.317 88 F C 0.367 176.345 175.800 0.296 0.000 1.146 88 F CA -1.531 56.600 58.000 0.217 0.000 1.265 88 F CB 0.272 39.366 39.000 0.158 0.000 0.992 88 F HN -0.067 nan 8.300 nan 0.000 0.511 89 M N 2.173 122.045 119.600 0.452 0.000 2.232 89 M HA 0.515 4.996 4.480 0.002 0.000 0.321 89 M C -0.328 176.291 176.300 0.532 0.000 1.101 89 M CA 0.103 55.655 55.300 0.421 0.000 1.181 89 M CB 0.854 33.594 32.600 0.234 0.000 1.432 89 M HN 0.229 nan 8.290 nan 0.000 0.457 90 I N -1.331 119.496 120.570 0.429 0.000 2.802 90 I HA 0.677 4.848 4.170 0.002 0.000 0.298 90 I C -2.823 173.140 176.117 -0.258 0.000 1.176 90 I CA -2.582 58.837 61.300 0.198 0.000 1.025 90 I CB 2.336 40.419 38.000 0.138 0.000 1.243 90 I HN 0.493 nan 8.210 nan 0.000 0.424 91 P HA 0.331 nan 4.420 nan 0.000 0.275 91 P C -0.906 176.086 177.300 -0.513 0.000 1.228 91 P CA 0.095 62.515 63.100 -1.134 0.000 0.786 91 P CB 1.274 31.954 31.700 -1.699 0.000 0.927 92 I N 0.601 120.976 120.570 -0.325 0.000 3.108 92 I HA 0.639 4.811 4.170 0.002 0.000 0.312 92 I C -0.226 175.872 176.117 -0.031 0.000 1.095 92 I CA -1.454 59.768 61.300 -0.131 0.000 1.000 92 I CB 1.719 39.578 38.000 -0.236 0.000 1.229 92 I HN 0.220 nan 8.210 nan 0.000 0.454 93 I N -0.506 119.938 120.570 -0.210 0.000 2.436 93 I HA 0.580 4.751 4.170 0.002 0.000 0.289 93 I C 0.456 176.452 176.117 -0.201 0.000 1.010 93 I CA -0.537 60.673 61.300 -0.151 0.000 1.098 93 I CB 1.829 39.740 38.000 -0.147 0.000 1.266 93 I HN 0.736 nan 8.210 nan 0.000 0.434 94 E N 4.337 124.470 120.200 -0.112 0.000 2.164 94 E HA -0.264 4.087 4.350 0.002 0.000 0.206 94 E C 2.073 178.625 176.600 -0.079 0.000 1.032 94 E CA 2.740 59.090 56.400 -0.083 0.000 0.832 94 E CB 0.034 29.712 29.700 -0.037 0.000 0.742 94 E HN 0.880 nan 8.360 nan 0.000 0.460 95 A N 0.469 123.240 122.820 -0.082 0.000 1.933 95 A HA -0.155 4.166 4.320 0.002 0.000 0.218 95 A C 1.449 178.995 177.584 -0.063 0.000 1.175 95 A CA 1.492 53.501 52.037 -0.048 0.000 0.628 95 A CB -0.214 18.776 19.000 -0.016 0.000 0.814 95 A HN 0.097 nan 8.150 nan 0.000 0.444 96 E N -0.464 119.632 120.200 -0.175 0.000 2.370 96 E HA 0.340 4.691 4.350 0.002 0.000 0.194 96 E C -0.918 175.579 176.600 -0.172 0.000 1.057 96 E CA 0.101 56.386 56.400 -0.190 0.000 1.011 96 E CB 0.250 29.680 29.700 -0.449 0.000 1.132 96 E HN 0.209 nan 8.360 nan 0.000 0.450 97 V N 0.720 120.573 119.914 -0.101 0.000 2.808 97 V HA 0.401 4.522 4.120 0.002 0.000 0.308 97 V C -0.870 175.280 176.094 0.092 0.000 1.099 97 V CA -0.764 61.516 62.300 -0.033 0.000 0.920 97 V CB 2.345 34.093 31.823 -0.124 0.000 1.014 97 V HN 0.223 nan 8.190 nan 0.000 0.425 98 S N 4.240 120.046 115.700 0.177 0.000 2.548 98 S HA 0.731 5.203 4.470 0.002 0.000 0.276 98 S C -0.946 173.737 174.600 0.138 0.000 1.129 98 S CA -0.806 57.493 58.200 0.165 0.000 0.931 98 S CB 1.432 64.683 63.200 0.087 0.000 1.068 98 S HN 0.545 nan 8.310 nan 0.000 0.480 99 L N 2.480 123.694 121.223 -0.015 0.000 2.506 99 L HA 0.165 4.506 4.340 0.002 0.000 0.281 99 L C 0.449 177.270 176.870 -0.081 0.000 1.228 99 L CA -0.399 54.288 54.840 -0.256 0.000 0.850 99 L CB 0.122 42.022 42.059 -0.264 0.000 1.110 99 L HN 0.577 nan 8.230 nan 0.000 0.496 100 L N 2.164 123.351 121.223 -0.061 0.000 2.483 100 L HA -0.012 4.329 4.340 0.002 0.000 0.276 100 L C 0.463 177.327 176.870 -0.009 0.000 1.213 100 L CA 0.169 55.012 54.840 0.006 0.000 0.843 100 L CB 0.254 42.329 42.059 0.027 0.000 1.107 100 L HN 0.624 nan 8.230 nan 0.000 0.487 101 D N 2.811 123.215 120.400 0.007 0.000 2.639 101 D HA 0.147 4.788 4.640 0.002 0.000 0.233 101 D C 1.171 177.479 176.300 0.014 0.000 1.161 101 D CA -0.093 53.913 54.000 0.011 0.000 1.003 101 D CB 0.318 41.129 40.800 0.019 0.000 1.034 101 D HN 0.396 nan 8.370 nan 0.000 0.514 102 L N 1.085 122.314 121.223 0.010 0.000 2.131 102 L HA -0.044 4.298 4.340 0.002 0.000 0.210 102 L C 2.442 179.352 176.870 0.066 0.000 1.092 102 L CA 1.128 55.977 54.840 0.014 0.000 0.759 102 L CB -0.358 41.704 42.059 0.006 0.000 0.903 102 L HN 0.366 nan 8.230 nan 0.000 0.435 103 G N 0.397 109.233 108.800 0.061 0.000 2.476 103 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 103 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 103 G C 1.312 176.243 174.900 0.052 0.000 1.164 103 G CA 0.975 46.111 45.100 0.061 0.000 0.768 103 G HN 0.354 nan 8.290 nan 0.000 0.560 104 N N -0.118 118.606 118.700 0.040 0.000 2.280 104 N HA 0.178 4.919 4.740 0.002 0.000 0.192 104 N C 0.722 176.253 175.510 0.036 0.000 1.109 104 N CA -0.095 52.976 53.050 0.035 0.000 0.855 104 N CB 0.138 38.642 38.487 0.028 0.000 0.974 104 N HN 0.304 nan 8.380 nan 0.000 0.482 105 M N 1.851 121.474 119.600 0.039 0.000 2.238 105 M HA 0.125 4.606 4.480 0.002 0.000 0.350 105 M C -2.108 174.219 176.300 0.046 0.000 1.321 105 M CA -1.031 54.293 55.300 0.039 0.000 1.097 105 M CB 0.418 33.034 32.600 0.027 0.000 1.713 105 M HN -0.237 nan 8.290 nan 0.000 0.455 106 P HA 0.044 nan 4.420 nan 0.000 0.275 106 P C -0.677 176.654 177.300 0.050 0.000 1.227 106 P CA -0.341 62.784 63.100 0.042 0.000 0.781 106 P CB 0.346 32.068 31.700 0.036 0.000 0.906 107 N N 2.437 121.167 118.700 0.050 0.000 2.423 107 N HA 0.034 4.775 4.740 0.002 0.000 0.275 107 N C -0.568 174.973 175.510 0.052 0.000 1.283 107 N CA 0.482 53.566 53.050 0.056 0.000 0.932 107 N CB -0.292 38.225 38.487 0.051 0.000 1.185 107 N HN 0.402 nan 8.380 nan 0.000 0.483 108 T N 1.190 115.781 114.554 0.061 0.000 2.916 108 T HA 0.471 4.823 4.350 0.002 0.000 0.292 108 T C -1.949 172.792 174.700 0.069 0.000 1.064 108 T CA -1.742 60.398 62.100 0.067 0.000 1.011 108 T CB 1.946 70.868 68.868 0.089 0.000 1.152 108 T HN 0.045 nan 8.240 nan 0.000 0.510 109 P HA -0.103 nan 4.420 nan 0.000 0.216 109 P C 1.082 178.425 177.300 0.071 0.000 1.150 109 P CA 0.956 64.093 63.100 0.060 0.000 0.843 109 P CB -0.163 31.571 31.700 0.057 0.000 0.787 110 Y N 1.148 121.426 120.300 -0.036 0.000 2.145 110 Y HA -0.250 4.301 4.550 0.003 0.000 0.286 110 Y C 2.511 178.354 175.900 -0.096 0.000 1.145 110 Y CA 1.854 59.912 58.100 -0.070 0.000 1.148 110 Y CB -0.286 38.127 38.460 -0.078 0.000 0.981 110 Y HN -0.214 nan 8.280 nan 0.000 0.507 111 K N 0.253 120.579 120.400 -0.124 0.000 2.103 111 K HA -0.235 4.087 4.320 0.002 0.000 0.207 111 K C 2.307 178.803 176.600 -0.173 0.000 1.048 111 K CA 1.547 57.690 56.287 -0.240 0.000 0.930 111 K CB -0.185 32.281 32.500 -0.057 0.000 0.716 111 K HN 0.290 nan 8.250 nan 0.000 0.444 112 R N 0.190 120.673 120.500 -0.030 0.000 2.081 112 R HA -0.117 4.224 4.340 0.002 0.000 0.235 112 R C 2.449 178.750 176.300 0.000 0.000 1.131 112 R CA 1.914 58.045 56.100 0.051 0.000 0.960 112 R CB -0.203 30.127 30.300 0.050 0.000 0.856 112 R HN 0.354 nan 8.270 nan 0.000 0.436 113 M N 0.512 120.057 119.600 -0.092 0.000 2.117 113 M HA -0.174 4.307 4.480 0.002 0.000 0.262 113 M C 1.883 178.071 176.300 -0.186 0.000 1.065 113 M CA 1.573 56.807 55.300 -0.110 0.000 1.114 113 M CB -0.010 32.523 32.600 -0.112 0.000 1.361 113 M HN 0.192 nan 8.290 nan 0.000 0.408 114 L N -0.420 120.547 121.223 -0.427 0.000 2.043 114 L HA -0.275 4.066 4.340 0.002 0.000 0.212 114 L C 2.302 179.072 176.870 -0.166 0.000 1.075 114 L CA 1.581 56.092 54.840 -0.549 0.000 0.752 114 L CB -0.745 40.759 42.059 -0.926 0.000 0.891 114 L HN 0.331 nan 8.230 nan 0.000 0.432 115 Y N -0.195 120.087 120.300 -0.029 0.000 2.314 115 Y HA -0.155 4.396 4.550 0.002 0.000 0.293 115 Y C 2.562 178.503 175.900 0.068 0.000 1.129 115 Y CA 0.764 58.896 58.100 0.054 0.000 1.201 115 Y CB -0.225 38.248 38.460 0.022 0.000 0.999 115 Y HN 0.010 nan 8.280 nan 0.000 0.541 116 K N 0.394 120.904 120.400 0.184 0.000 2.057 116 K HA -0.187 4.134 4.320 0.002 0.000 0.207 116 K C 1.929 178.625 176.600 0.160 0.000 1.049 116 K CA 1.335 57.703 56.287 0.136 0.000 0.931 116 K CB -0.480 32.065 32.500 0.074 0.000 0.714 116 K HN 0.499 nan 8.250 nan 0.000 0.440 117 Q N 0.596 120.492 119.800 0.160 0.000 2.050 117 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 117 Q C 2.235 178.398 176.000 0.271 0.000 0.980 117 Q CA 0.905 56.845 55.803 0.229 0.000 0.840 117 Q CB -0.138 28.750 28.738 0.249 0.000 0.898 117 Q HN 0.224 nan 8.270 nan 0.000 0.424 118 L N 0.767 122.166 121.223 0.293 0.000 2.012 118 L HA -0.304 4.037 4.340 0.002 0.000 0.210 118 L C 2.609 179.549 176.870 0.117 0.000 1.073 118 L CA 1.794 56.732 54.840 0.163 0.000 0.748 118 L CB -0.354 41.847 42.059 0.237 0.000 0.891 118 L HN 0.429 nan 8.230 nan 0.000 0.431 119 Q N -0.751 119.148 119.800 0.165 0.000 2.050 119 Q HA -0.295 4.046 4.340 0.002 0.000 0.202 119 Q C 2.240 178.306 176.000 0.110 0.000 0.980 119 Q CA 2.124 57.998 55.803 0.117 0.000 0.840 119 Q CB -0.359 28.453 28.738 0.123 0.000 0.898 119 Q HN 0.498 nan 8.270 nan 0.000 0.424 120 F N 0.678 120.643 119.950 0.024 0.000 2.134 120 F HA -0.199 4.328 4.527 0.001 0.000 0.299 120 F C 1.825 177.636 175.800 0.019 0.000 1.097 120 F CA 1.379 59.380 58.000 0.002 0.000 1.264 120 F CB -0.005 38.974 39.000 -0.035 0.000 1.001 120 F HN 0.084 nan 8.300 nan 0.000 0.479 121 I N 0.022 120.620 120.570 0.046 0.000 2.142 121 I HA -0.307 3.864 4.170 0.002 0.000 0.240 121 I C 2.666 178.674 176.117 -0.182 0.000 1.078 121 I CA 1.513 62.759 61.300 -0.091 0.000 1.343 121 I CB -0.574 37.402 38.000 -0.040 0.000 1.046 121 I HN 0.080 nan 8.210 nan 0.000 0.405 122 R N 1.178 121.608 120.500 -0.118 0.000 2.091 122 R HA -0.221 4.120 4.340 0.002 0.000 0.238 122 R C 2.340 178.555 176.300 -0.142 0.000 1.136 122 R CA 1.823 57.854 56.100 -0.114 0.000 0.959 122 R CB -0.285 29.977 30.300 -0.063 0.000 0.856 122 R HN 0.383 nan 8.270 nan 0.000 0.437 123 A N 0.770 123.494 122.820 -0.161 0.000 1.933 123 A HA -0.099 4.222 4.320 0.002 0.000 0.218 123 A C 1.206 178.652 177.584 -0.230 0.000 1.175 123 A CA 1.411 53.345 52.037 -0.172 0.000 0.628 123 A CB -0.175 18.729 19.000 -0.161 0.000 0.814 123 A HN 0.410 nan 8.150 nan 0.000 0.444 124 N N 0.091 118.580 118.700 -0.350 0.000 2.453 124 N HA 0.046 4.787 4.740 0.002 0.000 0.270 124 N C 0.937 176.231 175.510 -0.360 0.000 1.195 124 N CA 0.746 53.590 53.050 -0.344 0.000 0.902 124 N CB 0.548 38.786 38.487 -0.414 0.000 1.186 124 N HN 0.576 nan 8.380 nan 0.000 0.510 125 S N -0.911 114.629 115.700 -0.266 0.000 2.522 125 S HA 0.016 4.487 4.470 0.002 0.000 0.227 125 S C 1.019 175.494 174.600 -0.208 0.000 0.986 125 S CA 0.572 58.624 58.200 -0.246 0.000 0.929 125 S CB 0.291 63.387 63.200 -0.174 0.000 0.769 125 S HN 0.002 nan 8.310 nan 0.000 0.529 126 D N 1.845 122.139 120.400 -0.176 0.000 2.201 126 D HA 0.090 4.732 4.640 0.002 0.000 0.209 126 D C 1.820 178.032 176.300 -0.147 0.000 0.961 126 D CA 0.846 54.766 54.000 -0.134 0.000 0.861 126 D CB -0.274 40.470 40.800 -0.094 0.000 0.997 126 D HN 0.423 nan 8.370 nan 0.000 0.486 127 K N 0.528 120.828 120.400 -0.168 0.000 2.063 127 K HA -0.085 4.236 4.320 0.002 0.000 0.208 127 K C 2.060 178.520 176.600 -0.234 0.000 1.048 127 K CA 0.933 57.135 56.287 -0.142 0.000 0.928 127 K CB -0.107 32.350 32.500 -0.072 0.000 0.713 127 K HN 0.080 nan 8.250 nan 0.000 0.442 128 I N 0.301 120.610 120.570 -0.434 0.000 2.315 128 I HA -0.210 3.961 4.170 0.002 0.000 0.248 128 I C 2.279 178.249 176.117 -0.246 0.000 1.117 128 I CA 0.990 62.004 61.300 -0.477 0.000 1.404 128 I CB -0.207 37.421 38.000 -0.620 0.000 1.071 128 I HN 0.239 nan 8.210 nan 0.000 0.419 129 A N -0.538 122.163 122.820 -0.198 0.000 2.014 129 A HA -0.168 4.153 4.320 0.002 0.000 0.218 129 A C 2.445 179.960 177.584 -0.114 0.000 1.163 129 A CA 1.812 53.767 52.037 -0.137 0.000 0.652 129 A CB -0.493 18.438 19.000 -0.114 0.000 0.808 129 A HN 0.379 nan 8.150 nan 0.000 0.449 130 S N -0.616 115.020 115.700 -0.106 0.000 2.395 130 S HA -0.085 4.387 4.470 0.002 0.000 0.225 130 S C 1.984 176.546 174.600 -0.062 0.000 1.027 130 S CA 1.340 59.496 58.200 -0.074 0.000 0.965 130 S CB -0.260 62.906 63.200 -0.057 0.000 0.812 130 S HN 0.570 nan 8.310 nan 0.000 0.482 131 K N 0.779 121.142 120.400 -0.060 0.000 2.057 131 K HA -0.002 4.320 4.320 0.002 0.000 0.207 131 K C 2.429 178.992 176.600 -0.061 0.000 1.049 131 K CA 1.509 57.778 56.287 -0.031 0.000 0.931 131 K CB -0.314 32.194 32.500 0.012 0.000 0.714 131 K HN 0.299 nan 8.250 nan 0.000 0.440 132 S N 1.342 116.982 115.700 -0.101 0.000 2.359 132 S HA -0.202 4.269 4.470 0.002 0.000 0.224 132 S C 1.681 176.168 174.600 -0.188 0.000 1.035 132 S CA 1.846 59.951 58.200 -0.158 0.000 1.018 132 S CB -0.365 62.725 63.200 -0.183 0.000 0.876 132 S HN 0.385 nan 8.310 nan 0.000 0.448 133 D N 0.745 121.058 120.400 -0.146 0.000 2.117 133 D HA -0.104 4.537 4.640 0.002 0.000 0.197 133 D C 1.903 178.146 176.300 -0.095 0.000 0.987 133 D CA 1.718 55.640 54.000 -0.129 0.000 0.829 133 D CB -0.352 40.395 40.800 -0.088 0.000 0.961 133 D HN 0.288 nan 8.370 nan 0.000 0.460 134 T N 0.156 114.671 114.554 -0.066 0.000 2.737 134 T HA -0.114 4.238 4.350 0.002 0.000 0.265 134 T C 1.820 176.505 174.700 -0.025 0.000 1.038 134 T CA 1.064 63.143 62.100 -0.036 0.000 1.144 134 T CB -0.454 68.401 68.868 -0.021 0.000 0.866 134 T HN 0.136 nan 8.240 nan 0.000 0.434 135 L N 1.631 122.835 121.223 -0.031 0.000 2.012 135 L HA -0.071 4.271 4.340 0.002 0.000 0.210 135 L C 2.514 179.414 176.870 0.049 0.000 1.073 135 L CA 1.900 56.745 54.840 0.009 0.000 0.748 135 L CB -0.529 41.533 42.059 0.006 0.000 0.891 135 L HN 0.086 nan 8.230 nan 0.000 0.431 136 R N -0.671 119.789 120.500 -0.067 0.000 2.091 136 R HA -0.194 4.147 4.340 0.002 0.000 0.238 136 R C 2.094 178.420 176.300 0.043 0.000 1.136 136 R CA 1.807 57.865 56.100 -0.070 0.000 0.959 136 R CB -0.321 29.754 30.300 -0.374 0.000 0.856 136 R HN 0.490 nan 8.270 nan 0.000 0.437 137 N N 0.780 119.479 118.700 -0.002 0.000 2.120 137 N HA -0.157 4.584 4.740 0.002 0.000 0.188 137 N C 1.876 177.407 175.510 0.034 0.000 1.024 137 N CA 1.307 54.367 53.050 0.016 0.000 0.852 137 N CB -0.266 38.221 38.487 -0.001 0.000 1.003 137 N HN 0.275 nan 8.380 nan 0.000 0.424 138 L N 0.403 121.646 121.223 0.033 0.000 2.046 138 L HA -0.118 4.223 4.340 0.002 0.000 0.208 138 L C 2.230 179.123 176.870 0.039 0.000 1.077 138 L CA 0.865 55.723 54.840 0.030 0.000 0.747 138 L CB -0.542 41.530 42.059 0.022 0.000 0.896 138 L HN -0.011 nan 8.230 nan 0.000 0.432 139 V N 0.211 120.168 119.914 0.072 0.000 2.343 139 V HA -0.278 3.844 4.120 0.002 0.000 0.247 139 V C 2.415 178.543 176.094 0.056 0.000 1.051 139 V CA 1.496 63.831 62.300 0.057 0.000 1.036 139 V CB -0.336 31.540 31.823 0.089 0.000 0.654 139 V HN 0.366 nan 8.190 nan 0.000 0.451 140 L N -0.475 120.804 121.223 0.094 0.000 2.191 140 L HA -0.195 4.146 4.340 0.002 0.000 0.212 140 L C 2.380 179.276 176.870 0.044 0.000 1.103 140 L CA 1.397 56.282 54.840 0.076 0.000 0.769 140 L CB -0.465 41.645 42.059 0.085 0.000 0.908 140 L HN 0.440 nan 8.230 nan 0.000 0.438 141 Q N -0.693 119.128 119.800 0.035 0.000 2.403 141 Q HA 0.098 4.440 4.340 0.002 0.000 0.203 141 Q C 1.490 177.499 176.000 0.015 0.000 0.932 141 Q CA 0.537 56.353 55.803 0.023 0.000 0.945 141 Q CB 0.578 29.328 28.738 0.019 0.000 1.045 141 Q HN 0.571 nan 8.270 nan 0.000 0.511 142 G N 1.399 110.206 108.800 0.012 0.000 2.176 142 G HA2 -0.322 3.639 3.960 0.002 0.000 0.253 142 G HA3 -0.322 3.639 3.960 0.002 0.000 0.253 142 G C 0.850 175.749 174.900 -0.001 0.000 0.979 142 G CA 0.467 45.568 45.100 0.002 0.000 0.641 142 G HN 0.290 nan 8.290 nan 0.000 0.530 143 K N -0.846 119.555 120.400 0.003 0.000 2.439 143 K HA 0.279 4.600 4.320 0.002 0.000 0.197 143 K C 1.074 177.671 176.600 -0.005 0.000 1.041 143 K CA 0.788 57.075 56.287 0.000 0.000 0.970 143 K CB 0.213 32.715 32.500 0.004 0.000 0.773 143 K HN 0.526 nan 8.250 nan 0.000 0.479 144 M N 1.065 120.659 119.600 -0.009 0.000 2.446 144 M HA 0.128 4.610 4.480 0.002 0.000 0.294 144 M C -1.599 174.678 176.300 -0.038 0.000 1.158 144 M CA -0.729 54.559 55.300 -0.020 0.000 0.899 144 M CB 2.071 34.663 32.600 -0.014 0.000 1.687 144 M HN -0.164 nan 8.290 nan 0.000 0.455 145 Q N 1.839 121.614 119.800 -0.042 0.000 2.495 145 Q HA 0.721 5.062 4.340 0.002 0.000 0.283 145 Q C 0.375 176.342 176.000 -0.054 0.000 1.097 145 Q CA -0.155 55.618 55.803 -0.050 0.000 0.836 145 Q CB 1.441 30.158 28.738 -0.035 0.000 1.426 145 Q HN 1.065 nan 8.270 nan 0.000 0.459 146 G N 0.244 109.019 108.800 -0.041 0.000 2.175 146 G HA2 -0.284 3.678 3.960 0.002 0.000 0.244 146 G HA3 -0.284 3.678 3.960 0.002 0.000 0.244 146 G C 0.308 175.220 174.900 0.021 0.000 0.982 146 G CA 0.473 45.568 45.100 -0.008 0.000 0.641 146 G HN 0.974 nan 8.290 nan 0.000 0.527 147 T N -2.091 112.421 114.554 -0.069 0.000 2.884 147 T HA 0.604 4.956 4.350 0.002 0.000 0.277 147 T C 0.883 175.517 174.700 -0.110 0.000 0.976 147 T CA -0.126 61.892 62.100 -0.137 0.000 0.956 147 T CB 1.586 70.267 68.868 -0.312 0.000 1.113 147 T HN 0.606 nan 8.240 nan 0.000 0.554 148 C N 2.218 121.422 119.300 -0.160 0.000 2.676 148 C HA 0.274 4.736 4.460 0.002 0.000 0.416 148 C C 1.248 175.917 174.990 -0.535 0.000 1.299 148 C CA -0.237 58.676 59.018 -0.175 0.000 2.048 148 C CB -0.823 26.962 27.740 0.075 0.000 2.713 148 C HN 0.940 nan 8.230 nan 0.000 0.624 149 N N 2.200 120.758 118.700 -0.236 0.000 2.671 149 N HA 0.076 4.817 4.740 0.002 0.000 0.274 149 N C 0.598 176.058 175.510 -0.084 0.000 1.188 149 N CA -0.106 52.827 53.050 -0.196 0.000 1.065 149 N CB -0.237 38.211 38.487 -0.066 0.000 1.415 149 N HN 0.481 nan 8.380 nan 0.000 0.511 150 F N 0.789 120.763 119.950 0.041 0.000 2.126 150 F HA -0.151 4.377 4.527 0.002 0.000 0.299 150 F C 2.591 178.400 175.800 0.016 0.000 1.096 150 F CA 0.660 58.692 58.000 0.053 0.000 1.255 150 F CB -1.038 37.988 39.000 0.042 0.000 0.997 150 F HN 0.406 nan 8.300 nan 0.000 0.479 151 S N 0.069 115.872 115.700 0.172 0.000 2.382 151 S HA -0.141 4.330 4.470 0.002 0.000 0.228 151 S C 2.185 176.814 174.600 0.048 0.000 1.027 151 S CA 0.903 59.163 58.200 0.100 0.000 0.991 151 S CB -0.421 62.820 63.200 0.069 0.000 0.823 151 S HN 0.358 nan 8.310 nan 0.000 0.469 152 L N 0.747 121.985 121.223 0.025 0.000 2.007 152 L HA 0.006 4.348 4.340 0.002 0.000 0.205 152 L C 2.246 179.075 176.870 -0.069 0.000 1.073 152 L CA 1.320 56.147 54.840 -0.022 0.000 0.744 152 L CB -0.485 41.569 42.059 -0.010 0.000 0.898 152 L HN 0.372 nan 8.230 nan 0.000 0.435 153 L N -0.183 121.020 121.223 -0.034 0.000 2.043 153 L HA -0.296 4.045 4.340 0.002 0.000 0.212 153 L C 2.370 179.212 176.870 -0.047 0.000 1.075 153 L CA 1.588 56.391 54.840 -0.062 0.000 0.752 153 L CB -0.592 41.461 42.059 -0.010 0.000 0.891 153 L HN 0.349 nan 8.230 nan 0.000 0.432 154 E N -0.574 119.581 120.200 -0.075 0.000 2.338 154 E HA -0.232 4.119 4.350 0.002 0.000 0.197 154 E C 1.991 178.644 176.600 0.088 0.000 1.007 154 E CA 0.683 56.997 56.400 -0.144 0.000 0.849 154 E CB 0.086 29.610 29.700 -0.293 0.000 0.774 154 E HN 0.477 nan 8.360 nan 0.000 0.506 155 E N 0.345 120.564 120.200 0.032 0.000 2.190 155 E HA -0.089 4.262 4.350 0.002 0.000 0.191 155 E C 1.320 177.898 176.600 -0.037 0.000 0.978 155 E CA 0.574 56.981 56.400 0.012 0.000 0.839 155 E CB 0.391 30.078 29.700 -0.021 0.000 0.787 155 E HN -0.029 nan 8.360 nan 0.000 0.473 156 K N -0.223 120.108 120.400 -0.115 0.000 2.370 156 K HA -0.007 4.314 4.320 0.002 0.000 0.194 156 K C 1.783 178.412 176.600 0.048 0.000 1.070 156 K CA 0.224 56.383 56.287 -0.214 0.000 0.998 156 K CB -0.258 31.695 32.500 -0.911 0.000 0.911 156 K HN 0.309 nan 8.250 nan 0.000 0.533 157 Y N 1.008 121.293 120.300 -0.024 0.000 2.569 157 Y HA 0.035 4.586 4.550 0.003 0.000 0.293 157 Y C 1.730 177.755 175.900 0.208 0.000 1.144 157 Y CA 0.645 58.833 58.100 0.146 0.000 1.321 157 Y CB -0.248 38.245 38.460 0.055 0.000 0.982 157 Y HN -0.131 nan 8.280 nan 0.000 0.558 158 R N 0.543 120.803 120.500 -0.401 0.000 2.173 158 R HA 0.020 4.362 4.340 0.002 0.000 0.208 158 R C -0.094 176.165 176.300 -0.068 0.000 1.035 158 R CA 0.387 56.269 56.100 -0.362 0.000 1.004 158 R CB -0.043 29.990 30.300 -0.446 0.000 0.917 158 R HN 0.336 nan 8.270 nan 0.000 0.462 159 D N 0.575 120.983 120.400 0.014 0.000 2.400 159 D HA 0.126 4.767 4.640 0.002 0.000 0.238 159 D C -0.193 176.143 176.300 0.059 0.000 1.157 159 D CA 0.741 54.781 54.000 0.066 0.000 0.889 159 D CB 0.559 41.447 40.800 0.146 0.000 1.199 159 D HN -0.050 nan 8.370 nan 0.000 0.436 160 F N -0.969 118.810 119.950 -0.285 0.000 2.440 160 F HA 0.100 4.629 4.527 0.003 0.000 0.302 160 F C 0.052 175.715 175.800 -0.229 0.000 0.959 160 F CA -0.445 57.248 58.000 -0.512 0.000 0.827 160 F CB -0.496 38.154 39.000 -0.584 0.000 2.599 160 F HN 0.460 nan 8.300 nan 0.000 0.457 161 G N 5.218 113.402 108.800 -1.027 0.000 2.280 161 G HA2 0.249 4.210 3.960 0.002 0.000 0.273 161 G HA3 0.249 4.210 3.960 0.002 0.000 0.273 161 G C -0.286 174.467 174.900 -0.246 0.000 0.778 161 G CA 0.231 45.018 45.100 -0.521 0.000 1.067 161 G HN 0.617 nan 8.290 nan 0.000 0.325 162 K N 0.000 120.318 120.400 -0.137 0.000 2.780 162 K HA 0.000 4.321 4.320 0.002 0.000 0.191 162 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 162 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543