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 1ini_1_A DATA FIRST_RESID 4 DATA SEQUENCE THLDVCAVVP AAGFGRRMQT ECPKQYLSIG NQTILEHSVH ALLAHPRVKR DATA SEQUENCE VVIAISPGDS RFAQLPLANH PQITVVDGGD ERADSVLAGL KAAGDAQWVL DATA SEQUENCE VHDAARPCLH QDDLARLLAL SETSRTGGIL AAPVRDTMKR AEPGKNAIAH DATA SEQUENCE TVDRNGLWHA LTPQFFPREL LHDCLTRALN EGATITDEAS ALEYCGFHPQ DATA SEQUENCE LVEGRADNIK VTRPEDLALA EFYLT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.776 174.700 0.127 0.000 1.109 4 T CA 0.000 62.154 62.100 0.090 0.000 1.349 4 T CB 0.000 68.918 68.868 0.083 0.000 0.612 5 H N 1.748 120.856 119.070 0.064 0.000 2.387 5 H HA 0.206 4.763 4.556 0.000 0.000 0.299 5 H C 1.709 177.091 175.328 0.090 0.000 1.099 5 H CA 1.992 58.091 56.048 0.085 0.000 1.315 5 H CB -0.389 29.413 29.762 0.066 0.000 1.380 5 H HN 0.438 nan 8.280 nan 0.000 0.513 6 L N 0.290 121.376 121.223 -0.228 0.000 2.492 6 L HA 0.039 4.379 4.340 0.001 0.000 0.223 6 L C 0.146 176.965 176.870 -0.085 0.000 1.132 6 L CA -0.047 54.627 54.840 -0.276 0.000 0.850 6 L CB -0.240 41.729 42.059 -0.150 0.000 0.966 6 L HN 0.192 nan 8.230 nan 0.000 0.454 7 D N 0.363 120.763 120.400 0.000 0.000 2.455 7 D HA 0.166 4.806 4.640 0.001 0.000 0.241 7 D C -0.271 176.089 176.300 0.099 0.000 1.138 7 D CA 0.504 54.536 54.000 0.053 0.000 0.877 7 D CB 1.499 42.340 40.800 0.068 0.000 1.187 7 D HN -0.254 nan 8.370 nan 0.000 0.451 8 V N 2.469 122.447 119.914 0.107 0.000 2.604 8 V HA 0.300 4.421 4.120 0.001 0.000 0.305 8 V C -0.188 175.987 176.094 0.136 0.000 1.043 8 V CA -0.907 61.496 62.300 0.172 0.000 0.888 8 V CB 2.190 34.105 31.823 0.153 0.000 0.995 8 V HN 0.714 nan 8.190 nan 0.000 0.429 9 C N 4.672 124.066 119.300 0.157 0.000 2.355 9 C HA 0.907 5.367 4.460 0.001 0.000 0.332 9 C C 0.510 175.576 174.990 0.126 0.000 1.255 9 C CA -0.232 58.855 59.018 0.115 0.000 1.792 9 C CB 0.219 28.016 27.740 0.096 0.000 2.300 9 C HN 1.093 nan 8.230 nan 0.000 0.515 10 A N 4.703 127.579 122.820 0.093 0.000 2.325 10 A HA 0.805 5.125 4.320 0.001 0.000 0.333 10 A C -1.007 176.625 177.584 0.080 0.000 1.155 10 A CA -0.397 51.696 52.037 0.093 0.000 0.814 10 A CB 1.134 20.172 19.000 0.064 0.000 1.206 10 A HN 0.918 nan 8.150 nan 0.000 0.482 11 V N 2.203 122.171 119.914 0.090 0.000 2.487 11 V HA 0.451 4.572 4.120 0.001 0.000 0.298 11 V C -0.682 175.448 176.094 0.060 0.000 1.028 11 V CA -0.448 61.891 62.300 0.065 0.000 0.860 11 V CB 1.693 33.556 31.823 0.066 0.000 0.991 11 V HN 0.631 nan 8.190 nan 0.000 0.427 12 V N 7.497 127.428 119.914 0.028 0.000 2.349 12 V HA 0.374 4.494 4.120 0.001 0.000 0.284 12 V C -2.289 173.788 176.094 -0.028 0.000 1.014 12 V CA -1.723 60.582 62.300 0.009 0.000 0.826 12 V CB 2.129 33.959 31.823 0.012 0.000 1.009 12 V HN 0.730 nan 8.190 nan 0.000 0.431 13 P HA 0.296 nan 4.420 nan 0.000 0.276 13 P C -0.167 177.093 177.300 -0.067 0.000 1.264 13 P CA -0.056 63.014 63.100 -0.050 0.000 0.769 13 P CB 1.512 33.186 31.700 -0.045 0.000 0.840 14 A N 3.224 126.004 122.820 -0.067 0.000 2.573 14 A HA 0.511 4.831 4.320 0.001 0.000 0.269 14 A C 1.143 178.710 177.584 -0.028 0.000 0.901 14 A CA -0.000 51.995 52.037 -0.071 0.000 1.066 14 A CB -0.012 18.933 19.000 -0.092 0.000 1.221 14 A HN 0.428 nan 8.150 nan 0.000 0.483 15 A N -0.277 122.529 122.820 -0.023 0.000 2.387 15 A HA 0.539 4.859 4.320 0.001 0.000 0.234 15 A C 1.208 178.792 177.584 -0.000 0.000 1.253 15 A CA 0.520 52.572 52.037 0.026 0.000 0.894 15 A CB -0.279 18.715 19.000 -0.011 0.000 0.963 15 A HN 0.930 nan 8.150 nan 0.000 0.508 16 G N -1.221 107.557 108.800 -0.036 0.000 2.442 16 G HA2 0.367 4.327 3.960 0.001 0.000 0.249 16 G HA3 0.367 4.327 3.960 0.001 0.000 0.249 16 G C 0.328 175.324 174.900 0.159 0.000 1.263 16 G CA -0.363 44.685 45.100 -0.087 0.000 0.846 16 G HN 0.355 nan 8.290 nan 0.000 0.555 17 F N 1.142 121.105 119.950 0.021 0.000 2.664 17 F HA 0.156 4.684 4.527 0.001 0.000 0.296 17 F C 2.141 177.960 175.800 0.033 0.000 1.125 17 F CA -0.012 58.009 58.000 0.035 0.000 1.444 17 F CB 0.363 39.379 39.000 0.027 0.000 1.114 17 F HN 0.668 nan 8.300 nan 0.000 0.576 18 G N 2.335 111.236 108.800 0.168 0.000 2.371 18 G HA2 -0.365 3.595 3.960 0.001 0.000 0.299 18 G HA3 -0.365 3.595 3.960 0.001 0.000 0.299 18 G C 0.203 175.164 174.900 0.101 0.000 1.014 18 G CA -0.026 45.133 45.100 0.100 0.000 1.097 18 G HN 0.458 nan 8.290 nan 0.000 0.512 19 R N 0.040 120.603 120.500 0.105 0.000 3.701 19 R HA 0.473 4.813 4.340 0.001 0.000 0.210 19 R C 1.269 177.601 176.300 0.054 0.000 1.598 19 R CA -0.177 55.975 56.100 0.086 0.000 1.427 19 R CB -0.114 30.246 30.300 0.099 0.000 1.339 19 R HN 0.472 nan 8.270 nan 0.000 0.720 20 R N 1.018 121.546 120.500 0.047 0.000 2.395 20 R HA 0.119 4.460 4.340 0.001 0.000 0.280 20 R C 0.483 176.804 176.300 0.035 0.000 0.742 20 R CA -0.230 55.891 56.100 0.034 0.000 0.969 20 R CB 0.469 30.785 30.300 0.027 0.000 1.679 20 R HN 0.334 nan 8.270 nan 0.000 0.480 21 M N 0.106 119.732 119.600 0.044 0.000 2.421 21 M HA 0.094 4.575 4.480 0.001 0.000 0.258 21 M C 1.654 177.978 176.300 0.040 0.000 1.122 21 M CA 1.556 56.883 55.300 0.044 0.000 1.078 21 M CB 0.610 33.243 32.600 0.055 0.000 1.380 21 M HN 0.256 nan 8.290 nan 0.000 0.499 22 Q N -0.463 119.362 119.800 0.040 0.000 2.306 22 Q HA -0.245 4.095 4.340 0.001 0.000 0.179 22 Q C 0.865 176.886 176.000 0.035 0.000 2.892 22 Q CA 2.221 58.044 55.803 0.034 0.000 0.250 22 Q CB -3.147 25.607 28.738 0.026 0.000 0.245 22 Q HN 0.645 nan 8.270 nan 0.000 0.415 23 T N -1.340 113.237 114.554 0.038 0.000 2.932 23 T HA 0.396 4.746 4.350 0.001 0.000 0.312 23 T C 0.601 175.325 174.700 0.041 0.000 1.071 23 T CA 0.411 62.533 62.100 0.037 0.000 1.128 23 T CB 1.247 70.140 68.868 0.042 0.000 0.984 23 T HN 0.630 nan 8.240 nan 0.000 0.549 24 E N 0.121 120.339 120.200 0.030 0.000 2.516 24 E HA 0.008 4.359 4.350 0.001 0.000 0.199 24 E C 0.194 176.815 176.600 0.035 0.000 1.069 24 E CA -0.152 56.262 56.400 0.023 0.000 0.876 24 E CB -0.042 29.661 29.700 0.006 0.000 0.843 24 E HN 0.701 nan 8.360 nan 0.000 0.530 25 C N 1.960 121.293 119.300 0.055 0.000 2.255 25 C HA 0.444 4.904 4.460 0.001 0.000 0.326 25 C C -2.428 172.640 174.990 0.130 0.000 1.258 25 C CA -2.447 56.622 59.018 0.086 0.000 1.676 25 C CB 0.032 27.819 27.740 0.078 0.000 2.314 25 C HN 0.102 nan 8.230 nan 0.000 0.509 26 P HA 0.033 nan 4.420 nan 0.000 0.265 26 P C 0.530 177.923 177.300 0.154 0.000 1.187 26 P CA 0.307 63.531 63.100 0.206 0.000 0.766 26 P CB 0.549 32.449 31.700 0.333 0.000 0.820 27 K N 3.716 124.169 120.400 0.089 0.000 2.103 27 K HA -0.242 4.079 4.320 0.001 0.000 0.207 27 K C 1.486 178.098 176.600 0.020 0.000 1.048 27 K CA 1.314 57.634 56.287 0.056 0.000 0.930 27 K CB -0.563 31.959 32.500 0.037 0.000 0.716 27 K HN 0.457 nan 8.250 nan 0.000 0.444 28 Q N 0.601 120.362 119.800 -0.064 0.000 2.364 28 Q HA -0.161 4.179 4.340 0.001 0.000 0.207 28 Q C 0.979 176.838 176.000 -0.234 0.000 0.970 28 Q CA 1.388 57.078 55.803 -0.187 0.000 0.888 28 Q CB -0.450 28.090 28.738 -0.331 0.000 0.951 28 Q HN 0.643 nan 8.270 nan 0.000 0.469 29 Y N 0.631 120.974 120.300 0.073 0.000 2.457 29 Y HA 0.295 4.845 4.550 0.001 0.000 0.263 29 Y C 0.944 176.878 175.900 0.058 0.000 1.164 29 Y CA -0.697 57.441 58.100 0.064 0.000 1.274 29 Y CB 0.585 39.082 38.460 0.061 0.000 1.097 29 Y HN -0.049 nan 8.280 nan 0.000 0.523 30 L N 0.001 121.325 121.223 0.167 0.000 2.472 30 L HA 0.148 4.488 4.340 0.001 0.000 0.260 30 L C 0.353 177.301 176.870 0.130 0.000 1.209 30 L CA 0.020 54.937 54.840 0.129 0.000 0.817 30 L CB 0.599 42.716 42.059 0.097 0.000 1.106 30 L HN -0.057 nan 8.230 nan 0.000 0.479 31 S N 1.951 117.721 115.700 0.116 0.000 2.503 31 S HA 0.643 5.114 4.470 0.001 0.000 0.301 31 S C -0.603 174.078 174.600 0.135 0.000 1.087 31 S CA -0.500 57.777 58.200 0.129 0.000 1.042 31 S CB 1.751 65.012 63.200 0.101 0.000 1.043 31 S HN 0.241 nan 8.310 nan 0.000 0.489 32 I N 2.886 123.578 120.570 0.203 0.000 2.468 32 I HA 0.481 4.651 4.170 0.001 0.000 0.285 32 I C 0.908 177.181 176.117 0.260 0.000 1.039 32 I CA 0.198 61.605 61.300 0.178 0.000 1.074 32 I CB 0.380 38.429 38.000 0.081 0.000 1.228 32 I HN 0.935 nan 8.210 nan 0.000 0.436 33 G N 6.934 115.823 108.800 0.148 0.000 2.527 33 G HA2 -0.290 3.670 3.960 0.001 0.000 0.268 33 G HA3 -0.290 3.670 3.960 0.001 0.000 0.268 33 G C 0.363 175.329 174.900 0.111 0.000 1.175 33 G CA 0.361 45.539 45.100 0.131 0.000 0.962 33 G HN 0.821 nan 8.290 nan 0.000 0.560 34 N N 1.475 120.229 118.700 0.090 0.000 2.455 34 N HA 0.199 4.939 4.740 0.001 0.000 0.258 34 N C 0.270 175.787 175.510 0.011 0.000 1.158 34 N CA 0.548 53.625 53.050 0.045 0.000 0.893 34 N CB 0.671 39.173 38.487 0.025 0.000 1.173 34 N HN 0.830 nan 8.380 nan 0.000 0.503 35 Q N -0.209 119.598 119.800 0.012 0.000 2.522 35 Q HA 0.205 4.546 4.340 0.001 0.000 0.285 35 Q C -0.871 175.112 176.000 -0.028 0.000 0.982 35 Q CA -0.790 54.947 55.803 -0.111 0.000 0.805 35 Q CB 2.088 30.554 28.738 -0.453 0.000 1.457 35 Q HN 0.363 nan 8.270 nan 0.000 0.394 36 T N -1.990 112.553 114.554 -0.019 0.000 2.849 36 T HA 0.283 4.633 4.350 0.001 0.000 0.284 36 T C 1.435 176.213 174.700 0.129 0.000 1.004 36 T CA -0.701 61.449 62.100 0.084 0.000 1.021 36 T CB 0.502 69.439 68.868 0.115 0.000 1.013 36 T HN 0.469 nan 8.240 nan 0.000 0.527 37 I N 0.963 121.635 120.570 0.170 0.000 2.208 37 I HA -0.108 4.062 4.170 0.001 0.000 0.245 37 I C 2.343 178.518 176.117 0.098 0.000 1.097 37 I CA 1.205 62.615 61.300 0.184 0.000 1.363 37 I CB -1.510 36.539 38.000 0.082 0.000 1.051 37 I HN 0.657 nan 8.210 nan 0.000 0.413 38 L N 1.277 122.492 121.223 -0.015 0.000 2.012 38 L HA -0.218 4.123 4.340 0.001 0.000 0.210 38 L C 2.404 179.245 176.870 -0.048 0.000 1.073 38 L CA 1.914 56.720 54.840 -0.056 0.000 0.748 38 L CB -0.737 41.251 42.059 -0.119 0.000 0.891 38 L HN 0.238 nan 8.230 nan 0.000 0.431 39 E N -1.528 118.618 120.200 -0.089 0.000 2.110 39 E HA -0.228 4.122 4.350 0.001 0.000 0.193 39 E C 2.116 178.591 176.600 -0.207 0.000 0.988 39 E CA 1.163 57.415 56.400 -0.246 0.000 0.804 39 E CB -0.244 29.333 29.700 -0.204 0.000 0.745 39 E HN 0.613 nan 8.360 nan 0.000 0.458 40 H N 0.224 119.309 119.070 0.025 0.000 2.290 40 H HA -0.049 4.508 4.556 0.001 0.000 0.298 40 H C 2.451 177.824 175.328 0.076 0.000 1.087 40 H CA 1.550 57.652 56.048 0.090 0.000 1.291 40 H CB -0.181 29.631 29.762 0.084 0.000 1.369 40 H HN 0.072 nan 8.280 nan 0.000 0.492 41 S N 0.125 115.939 115.700 0.191 0.000 2.359 41 S HA -0.112 4.359 4.470 0.001 0.000 0.224 41 S C 2.593 177.277 174.600 0.141 0.000 1.035 41 S CA 1.266 59.584 58.200 0.197 0.000 1.018 41 S CB -0.426 62.855 63.200 0.135 0.000 0.876 41 S HN 0.116 nan 8.310 nan 0.000 0.448 42 V N 1.799 121.720 119.914 0.012 0.000 2.358 42 V HA -0.163 3.957 4.120 0.001 0.000 0.246 42 V C 2.206 178.262 176.094 -0.064 0.000 1.047 42 V CA 1.616 63.878 62.300 -0.063 0.000 1.035 42 V CB -0.789 30.929 31.823 -0.175 0.000 0.658 42 V HN 0.521 nan 8.190 nan 0.000 0.452 43 H N 0.245 119.328 119.070 0.021 0.000 2.457 43 H HA 0.014 4.571 4.556 0.001 0.000 0.294 43 H C 2.333 177.671 175.328 0.017 0.000 1.064 43 H CA 1.377 57.431 56.048 0.010 0.000 1.330 43 H CB -0.428 29.342 29.762 0.012 0.000 1.395 43 H HN 0.462 nan 8.280 nan 0.000 0.541 44 A N 0.950 123.853 122.820 0.138 0.000 1.930 44 A HA -0.086 4.234 4.320 0.001 0.000 0.217 44 A C 2.625 180.216 177.584 0.012 0.000 1.175 44 A CA 0.984 53.058 52.037 0.062 0.000 0.627 44 A CB -0.697 18.326 19.000 0.038 0.000 0.815 44 A HN 0.293 nan 8.150 nan 0.000 0.443 45 L N -0.888 120.335 121.223 -0.000 0.000 2.072 45 L HA -0.071 4.269 4.340 0.001 0.000 0.205 45 L C 2.355 179.239 176.870 0.024 0.000 1.079 45 L CA 0.755 55.581 54.840 -0.023 0.000 0.752 45 L CB -0.556 41.492 42.059 -0.018 0.000 0.906 45 L HN 0.298 nan 8.230 nan 0.000 0.436 46 L N 0.014 121.264 121.223 0.045 0.000 2.362 46 L HA -0.113 4.227 4.340 0.001 0.000 0.219 46 L C 2.761 179.675 176.870 0.073 0.000 1.134 46 L CA 0.605 55.484 54.840 0.064 0.000 0.807 46 L CB -0.604 41.501 42.059 0.077 0.000 0.927 46 L HN 0.240 nan 8.230 nan 0.000 0.447 47 A N -1.236 121.622 122.820 0.064 0.000 2.070 47 A HA -0.197 4.124 4.320 0.001 0.000 0.220 47 A C 0.970 178.563 177.584 0.014 0.000 1.159 47 A CA 0.699 52.755 52.037 0.031 0.000 0.656 47 A CB -0.729 18.282 19.000 0.019 0.000 0.800 47 A HN 0.466 nan 8.150 nan 0.000 0.453 48 H N -0.857 118.189 119.070 -0.040 0.000 2.562 48 H HA 0.361 4.917 4.556 0.001 0.000 0.314 48 H C -1.842 173.460 175.328 -0.043 0.000 1.079 48 H CA -1.832 54.181 56.048 -0.059 0.000 1.349 48 H CB 1.342 31.044 29.762 -0.100 0.000 1.432 48 H HN -0.033 nan 8.280 nan 0.000 0.479 49 P HA -0.185 nan 4.420 nan 0.000 0.217 49 P C 1.002 178.373 177.300 0.117 0.000 1.148 49 P CA 1.435 64.525 63.100 -0.016 0.000 0.828 49 P CB 0.234 31.860 31.700 -0.123 0.000 0.783 50 R N -0.905 119.793 120.500 0.330 0.000 2.148 50 R HA 0.014 4.355 4.340 0.001 0.000 0.227 50 R C 0.244 176.595 176.300 0.085 0.000 1.103 50 R CA 0.446 56.644 56.100 0.162 0.000 0.983 50 R CB -0.509 29.835 30.300 0.072 0.000 0.874 50 R HN 0.081 nan 8.270 nan 0.000 0.451 51 V N 3.108 123.076 119.914 0.091 0.000 2.364 51 V HA 0.009 4.130 4.120 0.001 0.000 0.252 51 V C 0.830 176.965 176.094 0.068 0.000 1.075 51 V CA 0.347 62.679 62.300 0.053 0.000 1.033 51 V CB 0.936 32.778 31.823 0.030 0.000 1.116 51 V HN 0.141 nan 8.190 nan 0.000 0.488 52 K N 3.544 123.986 120.400 0.069 0.000 2.262 52 K HA 0.148 4.469 4.320 0.001 0.000 0.200 52 K C 0.900 177.546 176.600 0.077 0.000 1.049 52 K CA 0.488 56.819 56.287 0.073 0.000 0.979 52 K CB 0.373 32.914 32.500 0.068 0.000 0.773 52 K HN 0.543 nan 8.250 nan 0.000 0.474 53 R N -0.199 120.343 120.500 0.070 0.000 2.698 53 R HA 0.406 4.746 4.340 0.001 0.000 0.275 53 R C -1.795 174.537 176.300 0.053 0.000 1.001 53 R CA -0.448 55.692 56.100 0.067 0.000 0.896 53 R CB 1.997 32.337 30.300 0.067 0.000 1.218 53 R HN -0.224 nan 8.270 nan 0.000 0.462 54 V N 3.945 123.884 119.914 0.041 0.000 2.525 54 V HA 0.403 4.523 4.120 0.001 0.000 0.299 54 V C -0.810 175.304 176.094 0.033 0.000 1.034 54 V CA -0.791 61.527 62.300 0.030 0.000 0.863 54 V CB 1.938 33.760 31.823 -0.000 0.000 0.999 54 V HN 0.534 nan 8.190 nan 0.000 0.423 55 V N 6.627 126.559 119.914 0.031 0.000 2.370 55 V HA 0.492 4.613 4.120 0.001 0.000 0.279 55 V C -0.068 176.020 176.094 -0.010 0.000 1.029 55 V CA -0.300 62.009 62.300 0.014 0.000 0.870 55 V CB 1.492 33.327 31.823 0.019 0.000 0.984 55 V HN 0.663 nan 8.190 nan 0.000 0.451 56 I N 4.337 124.876 120.570 -0.053 0.000 2.354 56 I HA 0.634 4.805 4.170 0.001 0.000 0.292 56 I C 0.456 176.474 176.117 -0.165 0.000 0.989 56 I CA -0.441 60.795 61.300 -0.107 0.000 1.188 56 I CB 1.697 39.608 38.000 -0.147 0.000 1.342 56 I HN 0.644 nan 8.210 nan 0.000 0.457 57 A N 8.284 131.034 122.820 -0.116 0.000 2.274 57 A HA 0.809 5.130 4.320 0.001 0.000 0.309 57 A C -0.314 177.206 177.584 -0.108 0.000 1.226 57 A CA -0.432 51.544 52.037 -0.102 0.000 0.853 57 A CB 0.387 19.351 19.000 -0.059 0.000 1.146 57 A HN 0.761 nan 8.150 nan 0.000 0.518 58 I N -0.238 120.266 120.570 -0.109 0.000 3.206 58 I HA 0.730 4.900 4.170 0.001 0.000 0.313 58 I C 0.171 176.310 176.117 0.036 0.000 1.103 58 I CA -0.890 60.384 61.300 -0.043 0.000 0.985 58 I CB 1.919 39.863 38.000 -0.093 0.000 1.240 58 I HN 0.444 nan 8.210 nan 0.000 0.464 59 S N 1.608 117.387 115.700 0.131 0.000 2.565 59 S HA 0.367 4.837 4.470 0.001 0.000 0.276 59 S C -1.671 172.997 174.600 0.114 0.000 1.326 59 S CA -1.002 57.318 58.200 0.200 0.000 1.045 59 S CB 0.812 64.243 63.200 0.385 0.000 0.918 59 S HN 0.559 nan 8.310 nan 0.000 0.505 60 P HA 0.012 nan 4.420 nan 0.000 0.219 60 P C 1.046 178.369 177.300 0.037 0.000 1.146 60 P CA 1.076 64.209 63.100 0.055 0.000 0.808 60 P CB -0.074 31.659 31.700 0.054 0.000 0.779 61 G N -1.414 107.402 108.800 0.027 0.000 3.233 61 G HA2 -0.054 3.907 3.960 0.001 0.000 0.227 61 G HA3 -0.054 3.907 3.960 0.001 0.000 0.227 61 G C 0.037 174.931 174.900 -0.010 0.000 1.175 61 G CA -0.081 45.009 45.100 -0.017 0.000 0.781 61 G HN 0.163 nan 8.290 nan 0.000 0.542 62 D N 1.198 121.621 120.400 0.040 0.000 2.339 62 D HA 0.164 4.805 4.640 0.001 0.000 0.256 62 D C 1.266 177.593 176.300 0.045 0.000 1.214 62 D CA 0.069 54.110 54.000 0.069 0.000 0.877 62 D CB 1.153 42.048 40.800 0.157 0.000 1.111 62 D HN 0.153 nan 8.370 nan 0.000 0.478 63 S N 3.332 119.023 115.700 -0.014 0.000 2.603 63 S HA 0.130 4.600 4.470 0.001 0.000 0.232 63 S C 1.493 176.049 174.600 -0.074 0.000 1.016 63 S CA -0.536 57.651 58.200 -0.022 0.000 0.976 63 S CB 0.560 63.739 63.200 -0.035 0.000 0.921 63 S HN 0.444 nan 8.310 nan 0.000 0.516 64 R N -0.098 120.281 120.500 -0.201 0.000 2.223 64 R HA 0.279 4.619 4.340 0.001 0.000 0.198 64 R C 1.608 177.780 176.300 -0.213 0.000 0.984 64 R CA 0.250 56.139 56.100 -0.351 0.000 1.018 64 R CB -0.201 29.629 30.300 -0.783 0.000 0.945 64 R HN 0.446 nan 8.270 nan 0.000 0.479 65 F N 1.302 121.179 119.950 -0.121 0.000 2.095 65 F HA -0.156 4.371 4.527 0.001 0.000 0.298 65 F C 2.041 177.869 175.800 0.047 0.000 1.104 65 F CA 1.776 59.836 58.000 0.100 0.000 1.232 65 F CB -0.297 38.806 39.000 0.171 0.000 0.987 65 F HN 0.011 nan 8.300 nan 0.000 0.475 66 A N -0.636 122.264 122.820 0.133 0.000 2.186 66 A HA -0.165 4.155 4.320 0.001 0.000 0.219 66 A C 1.721 179.264 177.584 -0.068 0.000 1.159 66 A CA 1.280 53.341 52.037 0.039 0.000 0.680 66 A CB -0.520 18.535 19.000 0.093 0.000 0.787 66 A HN 0.522 nan 8.150 nan 0.000 0.467 67 Q N -0.684 119.057 119.800 -0.098 0.000 2.280 67 Q HA 0.343 4.683 4.340 0.001 0.000 0.201 67 Q C -0.097 175.832 176.000 -0.117 0.000 0.890 67 Q CA 0.226 55.973 55.803 -0.092 0.000 0.947 67 Q CB -0.007 28.683 28.738 -0.081 0.000 1.081 67 Q HN 0.616 nan 8.270 nan 0.000 0.502 68 L N 0.573 121.676 121.223 -0.200 0.000 2.344 68 L HA 0.284 4.624 4.340 0.001 0.000 0.272 68 L C -1.401 175.359 176.870 -0.184 0.000 1.035 68 L CA -2.017 52.707 54.840 -0.193 0.000 0.807 68 L CB 0.983 42.885 42.059 -0.262 0.000 1.237 68 L HN -0.186 nan 8.230 nan 0.000 0.442 69 P HA -0.092 nan 4.420 nan 0.000 0.219 69 P C 1.581 178.866 177.300 -0.025 0.000 1.146 69 P CA 1.038 64.115 63.100 -0.038 0.000 0.808 69 P CB 0.258 31.966 31.700 0.015 0.000 0.779 70 L N -1.262 119.900 121.223 -0.101 0.000 2.201 70 L HA -0.138 4.202 4.340 0.001 0.000 0.212 70 L C 2.393 179.224 176.870 -0.064 0.000 1.105 70 L CA 1.103 55.902 54.840 -0.068 0.000 0.775 70 L CB -1.088 40.871 42.059 -0.168 0.000 0.913 70 L HN -0.024 nan 8.230 nan 0.000 0.440 71 A N 0.610 123.270 122.820 -0.268 0.000 1.948 71 A HA -0.257 4.064 4.320 0.001 0.000 0.220 71 A C 1.783 179.413 177.584 0.076 0.000 1.177 71 A CA 2.252 54.222 52.037 -0.112 0.000 0.636 71 A CB -0.679 18.219 19.000 -0.169 0.000 0.815 71 A HN 0.599 nan 8.150 nan 0.000 0.449 72 N N -2.055 116.676 118.700 0.052 0.000 2.235 72 N HA 0.108 4.848 4.740 0.001 0.000 0.209 72 N C -0.065 175.499 175.510 0.091 0.000 1.122 72 N CA -0.206 52.885 53.050 0.067 0.000 0.845 72 N CB 0.092 38.595 38.487 0.026 0.000 1.004 72 N HN 0.665 nan 8.380 nan 0.000 0.499 73 H N 2.248 121.342 119.070 0.041 0.000 2.929 73 H HA 0.056 4.613 4.556 0.001 0.000 0.317 73 H C -1.209 174.154 175.328 0.058 0.000 1.031 73 H CA -1.442 54.637 56.048 0.051 0.000 1.466 73 H CB 1.103 30.902 29.762 0.063 0.000 1.482 73 H HN 0.063 nan 8.280 nan 0.000 0.561 74 P HA -0.174 nan 4.420 nan 0.000 0.223 74 P C 0.360 177.781 177.300 0.202 0.000 1.144 74 P CA 1.281 64.435 63.100 0.091 0.000 0.783 74 P CB 0.360 32.056 31.700 -0.007 0.000 0.771 75 Q N -1.212 118.852 119.800 0.440 0.000 2.319 75 Q HA 0.149 4.489 4.340 0.001 0.000 0.202 75 Q C 0.278 176.377 176.000 0.165 0.000 0.896 75 Q CA -0.059 55.908 55.803 0.274 0.000 0.942 75 Q CB 0.408 29.308 28.738 0.271 0.000 1.083 75 Q HN 0.237 nan 8.270 nan 0.000 0.510 76 I N 0.981 121.667 120.570 0.193 0.000 2.359 76 I HA 0.272 4.442 4.170 0.001 0.000 0.294 76 I C 0.116 176.313 176.117 0.132 0.000 0.987 76 I CA -0.074 61.300 61.300 0.124 0.000 1.225 76 I CB 1.611 39.695 38.000 0.140 0.000 1.366 76 I HN -0.190 nan 8.210 nan 0.000 0.466 77 T N 5.361 119.969 114.554 0.090 0.000 2.841 77 T HA 0.505 4.855 4.350 0.001 0.000 0.283 77 T C -0.578 174.134 174.700 0.019 0.000 1.000 77 T CA -0.482 61.657 62.100 0.065 0.000 0.977 77 T CB 2.539 71.434 68.868 0.045 0.000 0.979 77 T HN 0.382 nan 8.240 nan 0.000 0.446 78 V N 4.853 124.763 119.914 -0.007 0.000 2.495 78 V HA 0.885 5.006 4.120 0.001 0.000 0.298 78 V C -0.574 175.467 176.094 -0.088 0.000 1.031 78 V CA -0.427 61.797 62.300 -0.128 0.000 0.871 78 V CB 1.245 32.936 31.823 -0.220 0.000 0.988 78 V HN 0.814 nan 8.190 nan 0.000 0.432 79 V N 2.951 122.801 119.914 -0.107 0.000 3.160 79 V HA 0.740 4.860 4.120 0.001 0.000 0.310 79 V C -0.830 175.223 176.094 -0.068 0.000 1.181 79 V CA -0.935 61.329 62.300 -0.060 0.000 1.047 79 V CB 2.217 34.020 31.823 -0.033 0.000 1.068 79 V HN 0.736 nan 8.190 nan 0.000 0.441 80 D N 1.514 121.893 120.400 -0.035 0.000 2.255 80 D HA 0.556 5.196 4.640 0.001 0.000 0.249 80 D C 0.444 176.732 176.300 -0.019 0.000 1.078 80 D CA 0.654 54.642 54.000 -0.021 0.000 0.896 80 D CB 1.870 42.671 40.800 0.001 0.000 1.194 80 D HN 1.029 nan 8.370 nan 0.000 0.429 81 G N 0.277 109.069 108.800 -0.014 0.000 2.525 81 G HA2 0.562 4.523 3.960 0.001 0.000 0.287 81 G HA3 0.562 4.523 3.960 0.001 0.000 0.287 81 G C 0.197 175.084 174.900 -0.021 0.000 1.350 81 G CA -0.316 44.769 45.100 -0.025 0.000 1.039 81 G HN 0.460 nan 8.290 nan 0.000 0.513 82 G N -2.073 106.699 108.800 -0.046 0.000 3.175 82 G HA2 0.440 4.400 3.960 0.001 0.000 0.255 82 G HA3 0.440 4.400 3.960 0.001 0.000 0.255 82 G C 0.172 175.018 174.900 -0.089 0.000 1.352 82 G CA -0.049 45.021 45.100 -0.050 0.000 1.037 82 G HN 0.327 nan 8.290 nan 0.000 0.556 83 D N -0.049 120.301 120.400 -0.083 0.000 2.117 83 D HA -0.001 4.640 4.640 0.001 0.000 0.197 83 D C 0.683 176.890 176.300 -0.156 0.000 0.987 83 D CA 1.191 55.121 54.000 -0.116 0.000 0.829 83 D CB 0.324 41.080 40.800 -0.073 0.000 0.961 83 D HN 0.255 nan 8.370 nan 0.000 0.460 84 E N -0.370 119.758 120.200 -0.120 0.000 2.299 84 E HA 0.244 4.594 4.350 0.001 0.000 0.260 84 E C 1.014 177.550 176.600 -0.107 0.000 0.944 84 E CA -0.651 55.678 56.400 -0.117 0.000 0.815 84 E CB 1.764 31.409 29.700 -0.092 0.000 1.252 84 E HN -0.131 nan 8.360 nan 0.000 0.418 85 R N 0.897 121.340 120.500 -0.095 0.000 2.083 85 R HA -0.189 4.152 4.340 0.001 0.000 0.237 85 R C 1.819 178.080 176.300 -0.066 0.000 1.137 85 R CA 2.072 58.125 56.100 -0.078 0.000 0.951 85 R CB -0.358 29.904 30.300 -0.062 0.000 0.851 85 R HN 0.552 nan 8.270 nan 0.000 0.434 86 A N 1.138 123.917 122.820 -0.068 0.000 1.986 86 A HA -0.210 4.111 4.320 0.001 0.000 0.220 86 A C 1.618 179.159 177.584 -0.072 0.000 1.171 86 A CA 1.990 53.985 52.037 -0.069 0.000 0.640 86 A CB -0.469 18.482 19.000 -0.082 0.000 0.811 86 A HN 0.491 nan 8.150 nan 0.000 0.451 87 D N -0.278 120.078 120.400 -0.073 0.000 2.123 87 D HA -0.059 4.581 4.640 0.001 0.000 0.200 87 D C 2.207 178.472 176.300 -0.057 0.000 0.976 87 D CA 1.482 55.442 54.000 -0.068 0.000 0.831 87 D CB -0.316 40.444 40.800 -0.066 0.000 0.974 87 D HN 0.408 nan 8.370 nan 0.000 0.469 88 S N 0.551 116.215 115.700 -0.060 0.000 2.382 88 S HA -0.087 4.383 4.470 0.001 0.000 0.228 88 S C 2.388 176.965 174.600 -0.038 0.000 1.027 88 S CA 0.435 58.605 58.200 -0.050 0.000 0.991 88 S CB -0.192 62.972 63.200 -0.059 0.000 0.823 88 S HN 0.075 nan 8.310 nan 0.000 0.469 89 V N 2.035 121.927 119.914 -0.037 0.000 2.407 89 V HA -0.112 4.008 4.120 0.001 0.000 0.248 89 V C 2.168 178.251 176.094 -0.019 0.000 1.055 89 V CA 1.310 63.598 62.300 -0.020 0.000 1.049 89 V CB -0.573 31.241 31.823 -0.016 0.000 0.662 89 V HN 0.432 nan 8.190 nan 0.000 0.455 90 L N -0.077 121.120 121.223 -0.043 0.000 2.046 90 L HA -0.162 4.179 4.340 0.001 0.000 0.208 90 L C 2.578 179.438 176.870 -0.018 0.000 1.077 90 L CA 1.815 56.621 54.840 -0.057 0.000 0.747 90 L CB -0.519 41.481 42.059 -0.099 0.000 0.896 90 L HN 0.391 nan 8.230 nan 0.000 0.432 91 A N -0.375 122.434 122.820 -0.017 0.000 1.930 91 A HA -0.118 4.202 4.320 0.001 0.000 0.217 91 A C 2.259 179.848 177.584 0.008 0.000 1.175 91 A CA 1.495 53.530 52.037 -0.003 0.000 0.627 91 A CB -1.062 17.930 19.000 -0.014 0.000 0.815 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 G N -0.216 108.586 108.800 0.004 0.000 2.408 92 G HA2 -0.123 3.837 3.960 0.001 0.000 0.217 92 G HA3 -0.123 3.837 3.960 0.001 0.000 0.217 92 G C 1.517 176.439 174.900 0.036 0.000 1.150 92 G CA 0.913 46.020 45.100 0.012 0.000 0.776 92 G HN 0.426 nan 8.290 nan 0.000 0.542 93 L N -0.037 121.216 121.223 0.051 0.000 2.131 93 L HA -0.053 4.288 4.340 0.001 0.000 0.210 93 L C 2.810 179.742 176.870 0.104 0.000 1.092 93 L CA 1.098 55.989 54.840 0.086 0.000 0.759 93 L CB -0.239 41.889 42.059 0.116 0.000 0.903 93 L HN 0.199 nan 8.230 nan 0.000 0.435 94 K N -0.047 120.416 120.400 0.106 0.000 2.362 94 K HA -0.036 4.284 4.320 0.001 0.000 0.200 94 K C 1.494 178.116 176.600 0.037 0.000 1.046 94 K CA 0.986 57.325 56.287 0.087 0.000 0.952 94 K CB -0.006 32.547 32.500 0.088 0.000 0.753 94 K HN 0.259 nan 8.250 nan 0.000 0.466 95 A N 0.213 123.053 122.820 0.033 0.000 2.503 95 A HA 0.384 4.704 4.320 0.001 0.000 0.263 95 A C 1.730 179.331 177.584 0.027 0.000 1.258 95 A CA 0.235 52.286 52.037 0.024 0.000 0.936 95 A CB 0.090 19.102 19.000 0.020 0.000 1.070 95 A HN 0.192 nan 8.150 nan 0.000 0.522 96 A N -0.497 122.341 122.820 0.031 0.000 1.933 96 A HA 0.393 4.714 4.320 0.001 0.000 0.218 96 A C 1.799 179.402 177.584 0.032 0.000 1.175 96 A CA 1.932 53.992 52.037 0.037 0.000 0.628 96 A CB -0.648 18.377 19.000 0.042 0.000 0.814 96 A HN 2.039 nan 8.150 nan 0.000 0.444 97 G N -1.349 107.460 108.800 0.016 0.000 2.464 97 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 97 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 97 G C -0.116 174.786 174.900 0.003 0.000 1.186 97 G CA 0.234 45.342 45.100 0.013 0.000 1.010 97 G HN 0.187 nan 8.290 nan 0.000 0.585 98 D N 1.675 122.083 120.400 0.014 0.000 2.369 98 D HA 0.431 5.072 4.640 0.001 0.000 0.211 98 D C 1.486 177.803 176.300 0.028 0.000 1.077 98 D CA 0.777 54.784 54.000 0.011 0.000 0.842 98 D CB 0.398 41.208 40.800 0.016 0.000 0.947 98 D HN 0.884 nan 8.370 nan 0.000 0.509 99 A N 1.014 123.860 122.820 0.044 0.000 2.587 99 A HA -0.106 4.215 4.320 0.001 0.000 0.235 99 A C 1.317 178.939 177.584 0.064 0.000 1.044 99 A CA 0.435 52.517 52.037 0.076 0.000 0.754 99 A CB 0.377 19.433 19.000 0.093 0.000 0.968 99 A HN 0.111 nan 8.150 nan 0.000 0.509 100 Q N 0.334 120.204 119.800 0.116 0.000 2.187 100 Q HA -0.024 4.316 4.340 0.001 0.000 0.199 100 Q C -0.640 175.314 176.000 -0.076 0.000 0.957 100 Q CA 1.000 56.846 55.803 0.072 0.000 0.857 100 Q CB 0.198 29.085 28.738 0.248 0.000 0.929 100 Q HN 0.817 nan 8.270 nan 0.000 0.453 101 W N -0.492 120.774 121.300 -0.057 0.000 2.736 101 W HA 0.570 5.230 4.660 0.001 0.000 0.335 101 W C -0.976 175.532 176.519 -0.018 0.000 1.059 101 W CA -0.715 56.527 57.345 -0.171 0.000 1.226 101 W CB 1.404 30.644 29.460 -0.366 0.000 1.416 101 W HN -0.339 nan 8.180 nan 0.000 0.505 102 V N 4.723 124.740 119.914 0.172 0.000 2.769 102 V HA 0.679 4.799 4.120 0.001 0.000 0.312 102 V C -1.675 174.667 176.094 0.414 0.000 1.061 102 V CA -1.128 61.323 62.300 0.253 0.000 0.931 102 V CB 1.859 33.767 31.823 0.141 0.000 1.010 102 V HN 0.398 nan 8.190 nan 0.000 0.433 103 L N 6.318 127.763 121.223 0.369 0.000 2.313 103 L HA 0.711 5.051 4.340 0.001 0.000 0.283 103 L C -0.760 176.236 176.870 0.210 0.000 1.013 103 L CA 0.010 55.042 54.840 0.320 0.000 0.816 103 L CB 1.829 43.967 42.059 0.131 0.000 1.236 103 L HN 0.517 nan 8.230 nan 0.000 0.419 104 V N 4.459 124.501 119.914 0.213 0.000 2.409 104 V HA 0.446 4.567 4.120 0.001 0.000 0.291 104 V C -1.076 175.140 176.094 0.204 0.000 1.020 104 V CA -0.644 61.764 62.300 0.179 0.000 0.848 104 V CB 1.265 33.191 31.823 0.172 0.000 0.990 104 V HN 0.796 nan 8.190 nan 0.000 0.430 105 H N 2.598 121.696 119.070 0.047 0.000 2.689 105 H HA 0.456 5.012 4.556 0.001 0.000 0.346 105 H C -0.695 174.645 175.328 0.020 0.000 1.037 105 H CA -0.745 55.321 56.048 0.030 0.000 1.234 105 H CB 1.421 31.192 29.762 0.016 0.000 1.572 105 H HN 0.635 nan 8.280 nan 0.000 0.524 106 D N 3.670 123.825 120.400 -0.407 0.000 2.493 106 D HA 0.064 4.705 4.640 0.001 0.000 0.240 106 D C 0.986 177.038 176.300 -0.414 0.000 1.142 106 D CA 0.745 54.547 54.000 -0.330 0.000 0.872 106 D CB 1.241 41.899 40.800 -0.236 0.000 1.173 106 D HN 0.748 nan 8.370 nan 0.000 0.467 107 A N 2.827 125.522 122.820 -0.208 0.000 2.019 107 A HA -0.087 4.234 4.320 0.001 0.000 0.219 107 A C 1.866 179.372 177.584 -0.131 0.000 1.164 107 A CA 1.645 53.592 52.037 -0.149 0.000 0.644 107 A CB -0.203 18.727 19.000 -0.117 0.000 0.805 107 A HN 0.582 nan 8.150 nan 0.000 0.449 108 A N -0.838 121.904 122.820 -0.130 0.000 2.252 108 A HA 0.174 4.494 4.320 0.001 0.000 0.207 108 A C 1.091 178.642 177.584 -0.055 0.000 1.194 108 A CA -0.092 51.901 52.037 -0.073 0.000 0.809 108 A CB -0.185 18.783 19.000 -0.054 0.000 0.814 108 A HN 0.413 nan 8.150 nan 0.000 0.482 109 R N 0.492 120.929 120.500 -0.106 0.000 2.664 109 R HA 0.200 4.541 4.340 0.001 0.000 0.281 109 R C -2.197 174.171 176.300 0.114 0.000 1.383 109 R CA -1.428 54.664 56.100 -0.012 0.000 1.563 109 R CB 1.080 31.362 30.300 -0.030 0.000 1.131 109 R HN 0.229 nan 8.270 nan 0.000 0.599 110 P HA 0.006 nan 4.420 nan 0.000 0.249 110 P C 0.319 177.684 177.300 0.108 0.000 1.229 110 P CA 0.362 63.544 63.100 0.135 0.000 0.788 110 P CB 0.294 32.049 31.700 0.092 0.000 1.072 111 C N 0.029 119.393 119.300 0.106 0.000 2.693 111 C HA 0.272 4.733 4.460 0.001 0.000 0.286 111 C C 1.084 176.174 174.990 0.167 0.000 1.277 111 C CA -0.693 58.389 59.018 0.107 0.000 1.705 111 C CB -2.096 25.686 27.740 0.069 0.000 1.879 111 C HN 0.162 nan 8.230 nan 0.000 0.607 112 L N 2.440 123.751 121.223 0.146 0.000 2.559 112 L HA 0.101 4.441 4.340 0.001 0.000 0.274 112 L C 0.333 177.302 176.870 0.165 0.000 1.205 112 L CA 1.076 55.977 54.840 0.103 0.000 0.907 112 L CB -0.260 41.776 42.059 -0.037 0.000 1.153 112 L HN 0.416 nan 8.230 nan 0.000 0.490 113 H N 4.311 123.349 119.070 -0.053 0.000 2.472 113 H HA 0.168 4.724 4.556 0.001 0.000 0.335 113 H C 0.253 175.551 175.328 -0.049 0.000 1.136 113 H CA -0.955 55.067 56.048 -0.045 0.000 1.264 113 H CB 1.525 31.259 29.762 -0.047 0.000 1.486 113 H HN 0.639 nan 8.280 nan 0.000 0.517 114 Q N 1.468 121.291 119.800 0.039 0.000 2.170 114 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 114 Q C 1.457 177.471 176.000 0.025 0.000 0.976 114 Q CA 1.381 57.193 55.803 0.015 0.000 0.858 114 Q CB -0.184 28.546 28.738 -0.013 0.000 0.907 114 Q HN 0.749 nan 8.270 nan 0.000 0.433 115 D N 0.441 120.865 120.400 0.041 0.000 2.117 115 D HA -0.176 4.464 4.640 0.001 0.000 0.198 115 D C 1.114 177.415 176.300 0.001 0.000 0.982 115 D CA 1.082 55.096 54.000 0.023 0.000 0.828 115 D CB -0.410 40.410 40.800 0.033 0.000 0.967 115 D HN 0.039 nan 8.370 nan 0.000 0.464 116 D N 0.010 120.413 120.400 0.004 0.000 2.097 116 D HA -0.100 4.541 4.640 0.001 0.000 0.195 116 D C 2.134 178.390 176.300 -0.073 0.000 0.989 116 D CA 0.475 54.456 54.000 -0.032 0.000 0.827 116 D CB -0.416 40.363 40.800 -0.034 0.000 0.966 116 D HN 0.165 nan 8.370 nan 0.000 0.456 117 L N 1.017 122.191 121.223 -0.081 0.000 2.012 117 L HA -0.108 4.233 4.340 0.001 0.000 0.210 117 L C 2.088 178.842 176.870 -0.193 0.000 1.073 117 L CA 2.010 56.756 54.840 -0.157 0.000 0.748 117 L CB -0.970 41.010 42.059 -0.132 0.000 0.891 117 L HN -0.010 nan 8.230 nan 0.000 0.431 118 A N -0.650 122.125 122.820 -0.074 0.000 1.933 118 A HA -0.212 4.109 4.320 0.001 0.000 0.218 118 A C 2.454 179.973 177.584 -0.109 0.000 1.175 118 A CA 1.727 53.738 52.037 -0.045 0.000 0.628 118 A CB -0.555 18.483 19.000 0.063 0.000 0.814 118 A HN 0.508 nan 8.150 nan 0.000 0.444 119 R N -1.353 119.094 120.500 -0.089 0.000 2.092 119 R HA -0.074 4.267 4.340 0.001 0.000 0.231 119 R C 2.084 178.309 176.300 -0.125 0.000 1.119 119 R CA 1.328 57.378 56.100 -0.084 0.000 0.970 119 R CB -0.426 29.842 30.300 -0.053 0.000 0.864 119 R HN 0.504 nan 8.270 nan 0.000 0.440 120 L N 0.967 122.087 121.223 -0.172 0.000 2.056 120 L HA -0.110 4.230 4.340 0.001 0.000 0.207 120 L C 1.905 178.586 176.870 -0.316 0.000 1.078 120 L CA 1.568 56.285 54.840 -0.206 0.000 0.749 120 L CB -0.260 41.657 42.059 -0.238 0.000 0.901 120 L HN 0.125 nan 8.230 nan 0.000 0.433 121 L N -0.578 120.338 121.223 -0.511 0.000 2.191 121 L HA -0.157 4.184 4.340 0.001 0.000 0.212 121 L C 2.563 179.235 176.870 -0.330 0.000 1.103 121 L CA 0.900 55.307 54.840 -0.721 0.000 0.769 121 L CB -0.780 40.792 42.059 -0.811 0.000 0.908 121 L HN 0.387 nan 8.230 nan 0.000 0.438 122 A N 0.010 122.702 122.820 -0.213 0.000 2.070 122 A HA -0.147 4.173 4.320 0.001 0.000 0.220 122 A C 2.199 179.709 177.584 -0.124 0.000 1.159 122 A CA 1.027 52.982 52.037 -0.136 0.000 0.656 122 A CB -0.567 18.379 19.000 -0.089 0.000 0.800 122 A HN 0.394 nan 8.150 nan 0.000 0.453 123 L N 0.596 121.758 121.223 -0.101 0.000 2.189 123 L HA -0.225 4.116 4.340 0.001 0.000 0.214 123 L C 2.838 179.557 176.870 -0.252 0.000 1.097 123 L CA 1.537 56.324 54.840 -0.089 0.000 0.764 123 L CB -0.593 41.468 42.059 0.004 0.000 0.900 123 L HN 0.648 nan 8.230 nan 0.000 0.436 124 S N -1.071 114.317 115.700 -0.520 0.000 2.474 124 S HA -0.110 4.360 4.470 0.001 0.000 0.235 124 S C 1.396 175.800 174.600 -0.326 0.000 0.997 124 S CA 0.747 58.318 58.200 -1.048 0.000 0.949 124 S CB -0.116 62.199 63.200 -1.473 0.000 0.766 124 S HN 0.423 nan 8.310 nan 0.000 0.517 125 E N 1.150 121.253 120.200 -0.161 0.000 2.501 125 E HA 0.149 4.500 4.350 0.001 0.000 0.201 125 E C 1.067 177.665 176.600 -0.003 0.000 1.016 125 E CA 0.779 57.165 56.400 -0.024 0.000 0.920 125 E CB 0.572 30.264 29.700 -0.013 0.000 1.023 125 E HN 0.861 nan 8.360 nan 0.000 0.474 126 T N -3.996 110.553 114.554 -0.010 0.000 3.186 126 T HA 0.212 4.562 4.350 0.001 0.000 0.292 126 T C 0.478 175.207 174.700 0.048 0.000 0.915 126 T CA -0.258 61.852 62.100 0.017 0.000 0.902 126 T CB 0.436 69.305 68.868 0.001 0.000 1.192 126 T HN -0.039 nan 8.240 nan 0.000 0.563 127 S N -0.352 115.395 115.700 0.078 0.000 2.569 127 S HA 0.671 5.142 4.470 0.001 0.000 0.280 127 S C 0.021 174.779 174.600 0.262 0.000 1.111 127 S CA -0.802 57.487 58.200 0.148 0.000 0.887 127 S CB 1.863 65.155 63.200 0.153 0.000 1.095 127 S HN 0.123 nan 8.310 nan 0.000 0.476 128 R N 0.900 121.526 120.500 0.210 0.000 2.335 128 R HA 0.140 4.481 4.340 0.001 0.000 0.210 128 R C 1.464 177.806 176.300 0.068 0.000 0.892 128 R CA 1.267 57.468 56.100 0.168 0.000 1.048 128 R CB 0.073 30.437 30.300 0.108 0.000 1.067 128 R HN 0.870 nan 8.270 nan 0.000 0.524 129 T N -3.762 110.861 114.554 0.115 0.000 2.978 129 T HA 0.335 4.686 4.350 0.001 0.000 0.248 129 T C 0.961 175.778 174.700 0.194 0.000 1.018 129 T CA 0.499 62.616 62.100 0.028 0.000 1.026 129 T CB 1.013 69.927 68.868 0.077 0.000 1.032 129 T HN 0.305 nan 8.240 nan 0.000 0.485 130 G N -0.300 108.658 108.800 0.262 0.000 2.526 130 G HA2 0.420 4.381 3.960 0.001 0.000 0.250 130 G HA3 0.420 4.381 3.960 0.001 0.000 0.250 130 G C -0.158 174.743 174.900 0.002 0.000 1.289 130 G CA -0.523 44.679 45.100 0.170 0.000 0.947 130 G HN 1.467 nan 8.290 nan 0.000 0.517 131 G N -1.488 107.124 108.800 -0.315 0.000 2.489 131 G HA2 0.880 4.840 3.960 0.001 0.000 0.305 131 G HA3 0.880 4.840 3.960 0.001 0.000 0.305 131 G C -0.850 173.891 174.900 -0.265 0.000 1.311 131 G CA 0.329 45.324 45.100 -0.175 0.000 0.813 131 G HN 2.223 nan 8.290 nan 0.000 0.480 132 I N -2.412 118.099 120.570 -0.098 0.000 2.994 132 I HA 0.727 4.897 4.170 0.001 0.000 0.306 132 I C -0.984 175.110 176.117 -0.038 0.000 1.195 132 I CA -1.350 59.922 61.300 -0.047 0.000 1.001 132 I CB 2.115 40.145 38.000 0.050 0.000 1.244 132 I HN 0.482 nan 8.210 nan 0.000 0.437 133 L N 3.364 124.583 121.223 -0.006 0.000 2.417 133 L HA 0.763 5.104 4.340 0.001 0.000 0.268 133 L C 0.223 177.129 176.870 0.060 0.000 1.158 133 L CA -0.189 54.657 54.840 0.009 0.000 0.819 133 L CB 1.319 43.385 42.059 0.012 0.000 1.112 133 L HN 0.927 nan 8.230 nan 0.000 0.458 134 A N 2.453 125.339 122.820 0.110 0.000 2.604 134 A HA 0.842 5.163 4.320 0.001 0.000 0.295 134 A C -1.454 176.407 177.584 0.462 0.000 1.067 134 A CA -0.378 51.817 52.037 0.263 0.000 0.683 134 A CB 1.707 20.820 19.000 0.189 0.000 1.281 134 A HN 0.721 nan 8.150 nan 0.000 0.407 135 A N 1.724 124.835 122.820 0.484 0.000 2.356 135 A HA 0.867 5.187 4.320 0.001 0.000 0.310 135 A C -3.031 174.644 177.584 0.153 0.000 1.075 135 A CA -1.836 50.381 52.037 0.299 0.000 0.746 135 A CB 0.921 19.976 19.000 0.092 0.000 1.221 135 A HN 0.462 nan 8.150 nan 0.000 0.443 136 P HA 0.152 nan 4.420 nan 0.000 0.266 136 P C -0.222 176.942 177.300 -0.227 0.000 1.195 136 P CA 0.027 62.688 63.100 -0.731 0.000 0.768 136 P CB 0.566 31.816 31.700 -0.751 0.000 0.838 137 V N 4.990 124.754 119.914 -0.250 0.000 2.614 137 V HA 0.100 4.220 4.120 0.001 0.000 0.291 137 V C 1.623 177.667 176.094 -0.082 0.000 1.049 137 V CA 0.530 62.771 62.300 -0.098 0.000 1.038 137 V CB 0.635 32.350 31.823 -0.180 0.000 0.980 137 V HN 0.573 nan 8.190 nan 0.000 0.481 138 R N 1.222 121.718 120.500 -0.006 0.000 2.140 138 R HA 0.170 4.510 4.340 0.001 0.000 0.200 138 R C 0.019 176.312 176.300 -0.013 0.000 1.069 138 R CA -0.166 55.921 56.100 -0.020 0.000 1.088 138 R CB 0.200 30.497 30.300 -0.005 0.000 1.012 138 R HN 0.645 nan 8.270 nan 0.000 0.500 139 D N 1.172 121.576 120.400 0.007 0.000 2.358 139 D HA 0.073 4.714 4.640 0.001 0.000 0.244 139 D C -0.126 176.167 176.300 -0.011 0.000 1.163 139 D CA 0.382 54.383 54.000 0.001 0.000 0.945 139 D CB 0.883 41.691 40.800 0.013 0.000 1.152 139 D HN -0.131 nan 8.370 nan 0.000 0.451 140 T N 1.697 116.246 114.554 -0.010 0.000 2.901 140 T HA 0.167 4.518 4.350 0.001 0.000 0.301 140 T C 0.450 175.141 174.700 -0.015 0.000 1.012 140 T CA -0.294 61.798 62.100 -0.012 0.000 1.135 140 T CB 0.345 69.209 68.868 -0.008 0.000 0.936 140 T HN 0.059 nan 8.240 nan 0.000 0.539 141 M N 3.322 122.911 119.600 -0.019 0.000 2.472 141 M HA 0.470 4.951 4.480 0.001 0.000 0.331 141 M C -0.169 176.112 176.300 -0.032 0.000 1.170 141 M CA -0.881 54.403 55.300 -0.027 0.000 1.009 141 M CB 1.666 34.245 32.600 -0.035 0.000 1.672 141 M HN 0.335 nan 8.290 nan 0.000 0.453 142 K N 1.808 122.179 120.400 -0.048 0.000 2.378 142 K HA 0.517 4.837 4.320 0.001 0.000 0.252 142 K C -0.769 175.759 176.600 -0.121 0.000 0.931 142 K CA -0.802 55.436 56.287 -0.081 0.000 0.794 142 K CB 2.437 34.899 32.500 -0.063 0.000 1.181 142 K HN 0.494 nan 8.250 nan 0.000 0.425 143 R N 1.257 121.618 120.500 -0.232 0.000 2.265 143 R HA 0.503 4.844 4.340 0.001 0.000 0.319 143 R C -0.681 175.486 176.300 -0.222 0.000 1.006 143 R CA -0.172 55.771 56.100 -0.262 0.000 0.880 143 R CB 0.826 30.834 30.300 -0.487 0.000 1.077 143 R HN 0.757 nan 8.270 nan 0.000 0.454 144 A N 3.630 126.378 122.820 -0.121 0.000 2.304 144 A HA 0.300 4.621 4.320 0.001 0.000 0.271 144 A C -0.483 177.064 177.584 -0.063 0.000 1.091 144 A CA -0.515 51.474 52.037 -0.079 0.000 0.812 144 A CB 0.237 19.209 19.000 -0.047 0.000 1.056 144 A HN 0.855 nan 8.150 nan 0.000 0.489 145 E N 1.531 121.708 120.200 -0.038 0.000 2.373 145 E HA 0.129 4.479 4.350 0.001 0.000 0.267 145 E C -1.564 175.031 176.600 -0.008 0.000 1.032 145 E CA -1.473 54.919 56.400 -0.014 0.000 0.889 145 E CB 0.323 30.020 29.700 -0.004 0.000 0.984 145 E HN 0.426 nan 8.360 nan 0.000 0.425 146 P HA -0.239 nan 4.420 nan 0.000 0.214 146 P C 0.664 177.963 177.300 -0.001 0.000 1.099 146 P CA 1.624 64.725 63.100 0.002 0.000 0.976 146 P CB 0.095 31.800 31.700 0.008 0.000 0.774 147 G N -1.423 107.378 108.800 0.000 0.000 4.486 147 G HA2 0.386 4.347 3.960 0.001 0.000 0.306 147 G HA3 0.386 4.347 3.960 0.001 0.000 0.306 147 G C -0.289 174.610 174.900 -0.002 0.000 1.331 147 G CA -0.117 44.983 45.100 -0.001 0.000 1.113 147 G HN 0.187 nan 8.290 nan 0.000 0.594 148 K N -0.690 119.707 120.400 -0.004 0.000 2.579 148 K HA 0.237 4.558 4.320 0.001 0.000 0.284 148 K C -0.570 176.025 176.600 -0.009 0.000 0.990 148 K CA -0.792 55.492 56.287 -0.005 0.000 0.880 148 K CB 1.745 34.242 32.500 -0.003 0.000 1.488 148 K HN 0.022 nan 8.250 nan 0.000 0.425 149 N N 0.535 119.230 118.700 -0.009 0.000 2.558 149 N HA 0.273 5.013 4.740 0.001 0.000 0.281 149 N C -1.347 174.155 175.510 -0.013 0.000 1.219 149 N CA -0.170 52.873 53.050 -0.011 0.000 0.942 149 N CB 0.698 39.180 38.487 -0.008 0.000 1.241 149 N HN 0.464 nan 8.380 nan 0.000 0.511 150 A N 0.553 123.364 122.820 -0.015 0.000 2.380 150 A HA 0.556 4.877 4.320 0.001 0.000 0.315 150 A C -0.115 177.453 177.584 -0.026 0.000 1.101 150 A CA -0.611 51.417 52.037 -0.015 0.000 0.771 150 A CB 1.046 20.041 19.000 -0.008 0.000 1.287 150 A HN 0.237 nan 8.150 nan 0.000 0.436 151 I N 2.013 122.566 120.570 -0.027 0.000 2.452 151 I HA 0.185 4.356 4.170 0.001 0.000 0.287 151 I C 1.407 177.500 176.117 -0.040 0.000 1.079 151 I CA -0.009 61.263 61.300 -0.046 0.000 1.387 151 I CB 1.322 39.301 38.000 -0.036 0.000 1.404 151 I HN 0.826 nan 8.210 nan 0.000 0.522 152 A N 6.979 129.747 122.820 -0.086 0.000 1.843 152 A HA 0.034 4.355 4.320 0.001 0.000 0.213 152 A C 0.720 178.329 177.584 0.041 0.000 1.202 152 A CA 1.158 53.178 52.037 -0.028 0.000 0.607 152 A CB -0.053 18.907 19.000 -0.068 0.000 0.847 152 A HN 0.868 nan 8.150 nan 0.000 0.445 153 H N -3.530 115.540 119.070 0.001 0.000 2.967 153 H HA 0.380 4.936 4.556 0.001 0.000 0.318 153 H C -1.584 173.744 175.328 -0.000 0.000 1.375 153 H CA -0.331 55.717 56.048 0.001 0.000 1.132 153 H CB 0.004 29.767 29.762 0.002 0.000 1.848 153 H HN -0.015 nan 8.280 nan 0.000 0.524 154 T N 1.483 116.110 114.554 0.121 0.000 2.889 154 T HA 0.345 4.696 4.350 0.001 0.000 0.291 154 T C 0.127 174.908 174.700 0.135 0.000 0.995 154 T CA -0.505 61.632 62.100 0.062 0.000 1.092 154 T CB 0.897 69.796 68.868 0.051 0.000 0.954 154 T HN 0.322 nan 8.240 nan 0.000 0.506 155 V N 3.857 123.809 119.914 0.063 0.000 2.350 155 V HA 0.177 4.298 4.120 0.001 0.000 0.276 155 V C 0.378 176.498 176.094 0.044 0.000 1.028 155 V CA -0.962 61.387 62.300 0.081 0.000 0.860 155 V CB 1.352 33.197 31.823 0.037 0.000 0.990 155 V HN 0.821 nan 8.190 nan 0.000 0.453 156 D N 4.458 124.887 120.400 0.048 0.000 2.502 156 D HA -0.042 4.599 4.640 0.001 0.000 0.249 156 D C 1.547 177.852 176.300 0.007 0.000 1.188 156 D CA 0.146 54.162 54.000 0.025 0.000 0.890 156 D CB 0.727 41.545 40.800 0.029 0.000 1.140 156 D HN 0.665 nan 8.370 nan 0.000 0.505 157 R N 2.668 123.160 120.500 -0.013 0.000 2.280 157 R HA 0.005 4.346 4.340 0.001 0.000 0.207 157 R C 0.048 176.312 176.300 -0.060 0.000 1.043 157 R CA 0.042 56.116 56.100 -0.044 0.000 1.006 157 R CB -0.192 30.076 30.300 -0.052 0.000 0.885 157 R HN 0.208 nan 8.270 nan 0.000 0.467 158 N N 1.504 120.186 118.700 -0.030 0.000 2.475 158 N HA 0.096 4.836 4.740 0.001 0.000 0.267 158 N C 0.628 176.146 175.510 0.013 0.000 1.169 158 N CA 1.231 54.266 53.050 -0.024 0.000 0.947 158 N CB 1.372 39.858 38.487 -0.002 0.000 1.061 158 N HN 0.465 nan 8.380 nan 0.000 0.466 159 G N 0.737 109.553 108.800 0.027 0.000 2.162 159 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 159 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 159 G C -0.154 174.885 174.900 0.231 0.000 0.976 159 G CA 0.012 45.216 45.100 0.174 0.000 0.655 159 G HN 0.495 nan 8.290 nan 0.000 0.533 160 L N 0.109 121.356 121.223 0.040 0.000 2.295 160 L HA 0.872 5.213 4.340 0.001 0.000 0.285 160 L C -0.524 176.315 176.870 -0.053 0.000 1.035 160 L CA -1.284 53.595 54.840 0.064 0.000 0.806 160 L CB 0.531 42.576 42.059 -0.023 0.000 1.214 160 L HN 0.148 nan 8.230 nan 0.000 0.426 161 W N 3.163 124.451 121.300 -0.021 0.000 2.864 161 W HA 0.442 5.102 4.660 0.001 0.000 0.343 161 W C -0.390 176.114 176.519 -0.025 0.000 1.109 161 W CA -0.496 56.852 57.345 0.006 0.000 1.192 161 W CB 0.971 30.461 29.460 0.049 0.000 1.426 161 W HN 0.344 nan 8.180 nan 0.000 0.529 162 H N 1.838 121.065 119.070 0.261 0.000 2.668 162 H HA 0.474 5.031 4.556 0.001 0.000 0.303 162 H C -0.021 175.424 175.328 0.195 0.000 1.074 162 H CA -0.126 56.023 56.048 0.167 0.000 1.406 162 H CB 0.929 30.756 29.762 0.107 0.000 1.442 162 H HN 0.501 nan 8.280 nan 0.000 0.482 163 A N 5.565 128.536 122.820 0.251 0.000 2.366 163 A HA 0.459 4.779 4.320 0.001 0.000 0.272 163 A C 0.068 177.752 177.584 0.166 0.000 1.135 163 A CA -0.356 51.794 52.037 0.189 0.000 0.804 163 A CB 0.296 19.381 19.000 0.142 0.000 1.064 163 A HN 0.669 nan 8.150 nan 0.000 0.499 164 L N 0.962 122.270 121.223 0.142 0.000 2.242 164 L HA 0.784 5.125 4.340 0.001 0.000 0.261 164 L C 0.632 177.573 176.870 0.118 0.000 1.052 164 L CA -0.753 54.157 54.840 0.116 0.000 0.972 164 L CB 1.998 44.117 42.059 0.099 0.000 1.562 164 L HN 0.831 nan 8.230 nan 0.000 0.509 165 T N -3.119 111.521 114.554 0.143 0.000 2.864 165 T HA 0.583 4.933 4.350 0.001 0.000 0.299 165 T C -2.920 171.940 174.700 0.267 0.000 1.166 165 T CA -2.017 60.206 62.100 0.206 0.000 1.007 165 T CB 1.974 70.975 68.868 0.221 0.000 1.219 165 T HN 0.128 nan 8.240 nan 0.000 0.506 166 P HA 0.244 nan 4.420 nan 0.000 0.271 166 P C -0.833 176.516 177.300 0.082 0.000 1.233 166 P CA -0.328 62.852 63.100 0.133 0.000 0.789 166 P CB 0.274 31.949 31.700 -0.043 0.000 0.951 167 Q N 0.614 120.483 119.800 0.115 0.000 2.321 167 Q HA 0.467 4.808 4.340 0.001 0.000 0.270 167 Q C -1.481 174.547 176.000 0.046 0.000 1.032 167 Q CA -0.504 55.341 55.803 0.070 0.000 0.784 167 Q CB 1.829 30.726 28.738 0.266 0.000 1.264 167 Q HN 0.340 nan 8.270 nan 0.000 0.448 168 F N 3.738 123.403 119.950 -0.476 0.000 2.449 168 F HA 0.608 5.135 4.527 0.000 0.000 0.342 168 F C -1.579 173.897 175.800 -0.540 0.000 1.127 168 F CA -1.096 56.719 58.000 -0.309 0.000 0.975 168 F CB 0.553 39.442 39.000 -0.185 0.000 1.146 168 F HN 0.457 nan 8.300 nan 0.000 0.444 169 F N 4.603 124.521 119.950 -0.053 0.000 2.643 169 F HA 0.527 5.055 4.527 0.001 0.000 0.314 169 F C -2.457 172.901 175.800 -0.737 0.000 1.096 169 F CA -2.415 55.396 58.000 -0.314 0.000 0.953 169 F CB 1.675 40.543 39.000 -0.220 0.000 1.345 169 F HN 0.252 nan 8.300 nan 0.000 0.468 170 P HA 0.158 nan 4.420 nan 0.000 0.268 170 P C 0.446 177.446 177.300 -0.500 0.000 1.204 170 P CA -0.062 62.335 63.100 -1.171 0.000 0.768 170 P CB 0.890 31.989 31.700 -1.000 0.000 0.842 171 R N 3.123 123.406 120.500 -0.362 0.000 2.082 171 R HA -0.224 4.117 4.340 0.001 0.000 0.234 171 R C 1.805 178.037 176.300 -0.113 0.000 1.136 171 R CA 1.991 57.999 56.100 -0.153 0.000 0.935 171 R CB -0.371 29.872 30.300 -0.094 0.000 0.842 171 R HN 0.552 nan 8.270 nan 0.000 0.430 172 E N 0.059 120.170 120.200 -0.149 0.000 2.106 172 E HA -0.196 4.155 4.350 0.001 0.000 0.192 172 E C 2.050 178.601 176.600 -0.082 0.000 0.984 172 E CA 0.875 57.210 56.400 -0.109 0.000 0.806 172 E CB -0.024 29.597 29.700 -0.131 0.000 0.750 172 E HN 0.160 nan 8.360 nan 0.000 0.458 173 L N 0.891 122.007 121.223 -0.179 0.000 2.012 173 L HA -0.173 4.167 4.340 0.001 0.000 0.210 173 L C 2.252 179.003 176.870 -0.198 0.000 1.073 173 L CA 1.475 56.184 54.840 -0.219 0.000 0.748 173 L CB -0.765 41.070 42.059 -0.374 0.000 0.891 173 L HN 0.246 nan 8.230 nan 0.000 0.431 174 L N -0.682 120.419 121.223 -0.204 0.000 2.017 174 L HA -0.259 4.081 4.340 0.001 0.000 0.208 174 L C 2.701 179.513 176.870 -0.096 0.000 1.073 174 L CA 2.246 56.968 54.840 -0.197 0.000 0.745 174 L CB -1.224 40.760 42.059 -0.126 0.000 0.894 174 L HN 0.572 nan 8.230 nan 0.000 0.432 175 H N -0.415 118.586 119.070 -0.117 0.000 2.319 175 H HA -0.184 4.373 4.556 0.001 0.000 0.297 175 H C 1.616 176.903 175.328 -0.069 0.000 1.097 175 H CA 2.259 58.260 56.048 -0.079 0.000 1.285 175 H CB -0.050 29.673 29.762 -0.066 0.000 1.368 175 H HN 0.418 nan 8.280 nan 0.000 0.495 176 D N -0.088 120.377 120.400 0.108 0.000 2.117 176 D HA -0.101 4.540 4.640 0.001 0.000 0.198 176 D C 2.624 178.912 176.300 -0.021 0.000 0.982 176 D CA 1.066 55.103 54.000 0.062 0.000 0.828 176 D CB -0.746 40.102 40.800 0.080 0.000 0.967 176 D HN 0.368 nan 8.370 nan 0.000 0.464 177 C N 0.426 119.701 119.300 -0.042 0.000 2.440 177 C HA -0.030 4.431 4.460 0.001 0.000 0.278 177 C C 2.649 177.616 174.990 -0.039 0.000 1.295 177 C CA -0.089 58.920 59.018 -0.015 0.000 1.738 177 C CB -0.872 26.837 27.740 -0.051 0.000 1.987 177 C HN 0.282 nan 8.230 nan 0.000 0.492 178 L N 1.010 122.164 121.223 -0.114 0.000 2.056 178 L HA -0.096 4.244 4.340 0.001 0.000 0.207 178 L C 2.540 179.326 176.870 -0.141 0.000 1.078 178 L CA 2.129 56.889 54.840 -0.134 0.000 0.749 178 L CB -1.176 40.787 42.059 -0.160 0.000 0.901 178 L HN 0.269 nan 8.230 nan 0.000 0.433 179 T N -0.433 114.008 114.554 -0.188 0.000 2.684 179 T HA -0.242 4.108 4.350 0.001 0.000 0.267 179 T C 1.997 176.652 174.700 -0.075 0.000 1.036 179 T CA 1.760 63.760 62.100 -0.167 0.000 1.148 179 T CB -0.264 68.479 68.868 -0.209 0.000 0.863 179 T HN 0.339 nan 8.240 nan 0.000 0.436 180 R N 0.880 121.365 120.500 -0.025 0.000 2.073 180 R HA -0.062 4.278 4.340 0.001 0.000 0.234 180 R C 2.617 178.959 176.300 0.070 0.000 1.134 180 R CA 1.515 57.642 56.100 0.045 0.000 0.952 180 R CB -0.507 29.846 30.300 0.089 0.000 0.850 180 R HN 0.365 nan 8.270 nan 0.000 0.433 181 A N 1.162 124.005 122.820 0.037 0.000 1.883 181 A HA -0.152 4.169 4.320 0.001 0.000 0.217 181 A C 2.246 179.690 177.584 -0.234 0.000 1.186 181 A CA 1.413 53.322 52.037 -0.214 0.000 0.624 181 A CB -0.674 18.147 19.000 -0.298 0.000 0.822 181 A HN 0.369 nan 8.150 nan 0.000 0.444 182 L N -0.517 120.614 121.223 -0.154 0.000 2.083 182 L HA -0.237 4.103 4.340 0.001 0.000 0.209 182 L C 2.381 179.195 176.870 -0.094 0.000 1.083 182 L CA 1.701 56.463 54.840 -0.130 0.000 0.752 182 L CB -0.665 41.327 42.059 -0.111 0.000 0.899 182 L HN 0.523 nan 8.230 nan 0.000 0.433 183 N N -0.300 118.361 118.700 -0.064 0.000 2.166 183 N HA -0.181 4.560 4.740 0.001 0.000 0.186 183 N C 1.086 176.580 175.510 -0.026 0.000 1.019 183 N CA 0.842 53.871 53.050 -0.035 0.000 0.856 183 N CB 0.066 38.544 38.487 -0.015 0.000 0.993 183 N HN 0.379 nan 8.380 nan 0.000 0.426 184 E N 0.031 120.219 120.200 -0.021 0.000 2.403 184 E HA 0.094 4.445 4.350 0.001 0.000 0.187 184 E C 0.403 176.966 176.600 -0.061 0.000 1.073 184 E CA -0.300 56.101 56.400 0.003 0.000 0.888 184 E CB 0.246 30.020 29.700 0.123 0.000 1.035 184 E HN 0.350 nan 8.360 nan 0.000 0.471 185 G N 1.394 110.136 108.800 -0.096 0.000 2.356 185 G HA2 -0.315 3.645 3.960 0.001 0.000 0.296 185 G HA3 -0.315 3.645 3.960 0.001 0.000 0.296 185 G C 0.234 175.038 174.900 -0.161 0.000 1.022 185 G CA 0.263 45.298 45.100 -0.108 0.000 0.961 185 G HN 0.428 nan 8.290 nan 0.000 0.510 186 A N -0.512 122.134 122.820 -0.290 0.000 2.271 186 A HA 0.812 5.133 4.320 0.001 0.000 0.288 186 A C 0.797 178.229 177.584 -0.254 0.000 1.094 186 A CA 0.424 52.235 52.037 -0.377 0.000 0.828 186 A CB 0.674 19.132 19.000 -0.903 0.000 1.091 186 A HN 0.765 nan 8.150 nan 0.000 0.493 187 T N 1.701 116.141 114.554 -0.191 0.000 2.727 187 T HA 0.449 4.799 4.350 0.001 0.000 0.295 187 T C -0.288 174.337 174.700 -0.124 0.000 0.915 187 T CA 0.688 62.714 62.100 -0.123 0.000 1.066 187 T CB -0.628 68.195 68.868 -0.074 0.000 0.891 187 T HN 0.356 nan 8.240 nan 0.000 0.516 188 I N 3.700 124.202 120.570 -0.114 0.000 2.437 188 I HA 0.213 4.383 4.170 0.001 0.000 0.279 188 I C 1.387 177.466 176.117 -0.062 0.000 1.028 188 I CA -0.586 60.656 61.300 -0.096 0.000 1.142 188 I CB 1.500 39.428 38.000 -0.120 0.000 1.266 188 I HN 0.651 nan 8.210 nan 0.000 0.461 189 T N -0.563 113.968 114.554 -0.038 0.000 3.060 189 T HA 0.187 4.538 4.350 0.001 0.000 0.249 189 T C 0.201 174.900 174.700 -0.002 0.000 1.079 189 T CA 0.123 62.212 62.100 -0.020 0.000 1.013 189 T CB -0.154 68.710 68.868 -0.006 0.000 0.975 189 T HN 0.623 nan 8.240 nan 0.000 0.518 190 D N -0.320 120.081 120.400 0.002 0.000 2.692 190 D HA 0.263 4.903 4.640 0.001 0.000 0.303 190 D C 0.131 176.441 176.300 0.016 0.000 1.278 190 D CA -0.654 53.364 54.000 0.030 0.000 0.852 190 D CB 0.778 41.619 40.800 0.067 0.000 1.375 190 D HN -0.156 nan 8.370 nan 0.000 0.453 191 E N -0.117 120.120 120.200 0.061 0.000 2.158 191 E HA 0.163 4.514 4.350 0.001 0.000 0.191 191 E C 1.891 178.398 176.600 -0.156 0.000 0.982 191 E CA 1.705 58.098 56.400 -0.012 0.000 0.823 191 E CB -0.484 29.299 29.700 0.139 0.000 0.766 191 E HN 0.524 nan 8.360 nan 0.000 0.468 192 A N 0.460 123.312 122.820 0.053 0.000 1.940 192 A HA -0.202 4.118 4.320 0.001 0.000 0.219 192 A C 2.297 179.850 177.584 -0.053 0.000 1.176 192 A CA 1.785 53.850 52.037 0.047 0.000 0.631 192 A CB -0.648 18.484 19.000 0.220 0.000 0.814 192 A HN 0.199 nan 8.150 nan 0.000 0.446 193 S N -0.238 115.447 115.700 -0.025 0.000 2.400 193 S HA -0.071 4.399 4.470 0.001 0.000 0.232 193 S C 2.218 176.798 174.600 -0.034 0.000 1.025 193 S CA 1.184 59.371 58.200 -0.022 0.000 0.993 193 S CB -0.382 62.805 63.200 -0.022 0.000 0.808 193 S HN 0.805 nan 8.310 nan 0.000 0.478 194 A N 1.521 124.286 122.820 -0.092 0.000 1.897 194 A HA 0.060 4.381 4.320 0.001 0.000 0.215 194 A C 1.998 179.552 177.584 -0.049 0.000 1.181 194 A CA 0.872 52.865 52.037 -0.072 0.000 0.620 194 A CB -0.547 18.369 19.000 -0.140 0.000 0.821 194 A HN 0.375 nan 8.150 nan 0.000 0.443 195 L N -0.003 121.105 121.223 -0.192 0.000 2.083 195 L HA -0.182 4.158 4.340 0.001 0.000 0.209 195 L C 2.370 179.289 176.870 0.082 0.000 1.083 195 L CA 2.036 56.818 54.840 -0.097 0.000 0.752 195 L CB -1.541 40.340 42.059 -0.295 0.000 0.899 195 L HN 0.541 nan 8.230 nan 0.000 0.433 196 E N -1.102 119.094 120.200 -0.008 0.000 2.077 196 E HA -0.281 4.070 4.350 0.001 0.000 0.193 196 E C 2.073 178.664 176.600 -0.015 0.000 0.989 196 E CA 1.244 57.609 56.400 -0.058 0.000 0.800 196 E CB -0.250 29.423 29.700 -0.044 0.000 0.746 196 E HN 0.363 nan 8.360 nan 0.000 0.452 197 Y N 0.298 120.554 120.300 -0.072 0.000 2.256 197 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 197 Y C 1.656 177.522 175.900 -0.057 0.000 1.155 197 Y CA 0.725 58.789 58.100 -0.061 0.000 1.203 197 Y CB -0.053 38.374 38.460 -0.054 0.000 0.980 197 Y HN 0.061 nan 8.280 nan 0.000 0.530 198 C N 0.155 119.429 119.300 -0.043 0.000 2.625 198 C HA 0.450 4.910 4.460 0.001 0.000 0.285 198 C C 1.824 176.630 174.990 -0.306 0.000 1.279 198 C CA 0.676 59.632 59.018 -0.104 0.000 1.698 198 C CB -0.998 26.843 27.740 0.169 0.000 1.821 198 C HN 0.869 nan 8.230 nan 0.000 0.600 199 G N 0.139 108.752 108.800 -0.311 0.000 2.175 199 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 199 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 199 G C -0.086 174.521 174.900 -0.488 0.000 0.982 199 G CA -0.283 44.568 45.100 -0.415 0.000 0.641 199 G HN 0.442 nan 8.290 nan 0.000 0.527 200 F N -0.078 119.769 119.950 -0.170 0.000 2.380 200 F HA 0.751 5.279 4.527 0.001 0.000 0.319 200 F C 0.832 176.419 175.800 -0.355 0.000 1.113 200 F CA -0.612 57.331 58.000 -0.094 0.000 1.056 200 F CB 1.003 39.976 39.000 -0.046 0.000 1.289 200 F HN 0.042 nan 8.300 nan 0.000 0.515 201 H N -0.437 118.772 119.070 0.232 0.000 2.761 201 H HA 0.348 4.904 4.556 0.001 0.000 0.263 201 H C -2.489 172.931 175.328 0.153 0.000 1.292 201 H CA -1.880 54.254 56.048 0.143 0.000 1.540 201 H CB 0.160 29.973 29.762 0.084 0.000 1.569 201 H HN 0.207 nan 8.280 nan 0.000 0.510 202 P HA -0.004 nan 4.420 nan 0.000 0.268 202 P C 0.135 177.514 177.300 0.131 0.000 1.208 202 P CA -0.311 62.937 63.100 0.247 0.000 0.777 202 P CB 0.827 32.761 31.700 0.391 0.000 0.875 203 Q N 0.921 120.769 119.800 0.081 0.000 2.340 203 Q HA 0.346 4.687 4.340 0.001 0.000 0.249 203 Q C -0.783 175.166 176.000 -0.086 0.000 0.957 203 Q CA 0.230 56.030 55.803 -0.005 0.000 0.882 203 Q CB 0.284 29.022 28.738 -0.000 0.000 1.235 203 Q HN 0.338 nan 8.270 nan 0.000 0.439 204 L N 2.520 123.625 121.223 -0.198 0.000 2.280 204 L HA 0.466 4.806 4.340 0.001 0.000 0.287 204 L C -0.972 175.706 176.870 -0.320 0.000 1.023 204 L CA -0.854 53.766 54.840 -0.367 0.000 0.819 204 L CB 1.409 43.003 42.059 -0.776 0.000 1.212 204 L HN 0.281 nan 8.230 nan 0.000 0.420 205 V N 3.269 123.059 119.914 -0.207 0.000 2.334 205 V HA 0.176 4.297 4.120 0.001 0.000 0.281 205 V C 0.254 176.320 176.094 -0.048 0.000 1.016 205 V CA -0.700 61.532 62.300 -0.114 0.000 0.832 205 V CB 1.499 33.277 31.823 -0.076 0.000 0.999 205 V HN 0.698 nan 8.190 nan 0.000 0.439 206 E N 3.251 123.470 120.200 0.031 0.000 2.417 206 E HA 0.411 4.761 4.350 0.001 0.000 0.261 206 E C 0.391 177.054 176.600 0.105 0.000 1.000 206 E CA 0.237 56.759 56.400 0.204 0.000 0.919 206 E CB 0.773 30.660 29.700 0.310 0.000 0.955 206 E HN 0.843 nan 8.360 nan 0.000 0.455 207 G N 3.583 112.445 108.800 0.103 0.000 2.816 207 G HA2 0.409 4.370 3.960 0.001 0.000 0.288 207 G HA3 0.409 4.370 3.960 0.001 0.000 0.288 207 G C -0.992 173.901 174.900 -0.012 0.000 1.334 207 G CA -0.974 44.139 45.100 0.021 0.000 0.978 207 G HN 0.543 nan 8.290 nan 0.000 0.493 208 R N -0.322 120.122 120.500 -0.093 0.000 2.590 208 R HA 0.379 4.720 4.340 0.001 0.000 0.274 208 R C 1.085 177.291 176.300 -0.157 0.000 1.061 208 R CA 0.291 56.295 56.100 -0.160 0.000 1.081 208 R CB 1.048 31.161 30.300 -0.312 0.000 0.984 208 R HN 0.482 nan 8.270 nan 0.000 0.448 209 A N 2.318 125.042 122.820 -0.160 0.000 2.206 209 A HA -0.111 4.209 4.320 0.001 0.000 0.211 209 A C 1.208 178.637 177.584 -0.259 0.000 1.158 209 A CA 0.963 52.899 52.037 -0.168 0.000 0.761 209 A CB -0.218 18.700 19.000 -0.137 0.000 0.801 209 A HN 0.879 nan 8.150 nan 0.000 0.473 210 D N -0.475 119.677 120.400 -0.413 0.000 2.349 210 D HA -0.091 4.549 4.640 0.001 0.000 0.224 210 D C 0.341 176.338 176.300 -0.504 0.000 1.029 210 D CA 0.110 53.620 54.000 -0.816 0.000 0.879 210 D CB -0.565 39.519 40.800 -1.194 0.000 0.906 210 D HN 0.250 nan 8.370 nan 0.000 0.528 211 N N 1.745 120.285 118.700 -0.266 0.000 3.178 211 N HA 0.031 4.771 4.740 0.001 0.000 0.300 211 N C 0.173 175.654 175.510 -0.047 0.000 1.242 211 N CA -0.470 52.515 53.050 -0.107 0.000 1.192 211 N CB -0.437 38.014 38.487 -0.060 0.000 1.463 211 N HN 0.260 nan 8.380 nan 0.000 0.539 212 I N -1.804 118.748 120.570 -0.030 0.000 2.970 212 I HA 0.425 4.595 4.170 0.001 0.000 0.310 212 I C -0.008 176.133 176.117 0.041 0.000 1.010 212 I CA -0.641 60.673 61.300 0.023 0.000 1.228 212 I CB 0.618 38.675 38.000 0.095 0.000 1.433 212 I HN 0.154 nan 8.210 nan 0.000 0.573 213 K N 2.882 123.302 120.400 0.034 0.000 2.235 213 K HA 0.518 4.839 4.320 0.001 0.000 0.266 213 K C -1.420 175.199 176.600 0.031 0.000 0.980 213 K CA -0.653 55.646 56.287 0.021 0.000 0.849 213 K CB 1.500 34.008 32.500 0.012 0.000 1.098 213 K HN 0.572 nan 8.250 nan 0.000 0.445 214 V N 5.196 125.126 119.914 0.026 0.000 2.372 214 V HA 0.109 4.230 4.120 0.001 0.000 0.261 214 V C 0.379 176.487 176.094 0.022 0.000 1.055 214 V CA 0.030 62.349 62.300 0.032 0.000 0.930 214 V CB 0.815 32.659 31.823 0.036 0.000 1.031 214 V HN 1.027 nan 8.190 nan 0.000 0.479 215 T N 3.362 117.931 114.554 0.025 0.000 3.057 215 T HA 0.221 4.572 4.350 0.001 0.000 0.254 215 T C 0.849 175.565 174.700 0.027 0.000 0.965 215 T CA -0.181 61.933 62.100 0.022 0.000 0.978 215 T CB 0.407 69.286 68.868 0.018 0.000 1.169 215 T HN 0.399 nan 8.240 nan 0.000 0.489 216 R N 1.199 121.714 120.500 0.026 0.000 2.596 216 R HA 0.429 4.769 4.340 0.001 0.000 0.267 216 R C -2.009 174.306 176.300 0.025 0.000 1.026 216 R CA -2.191 53.924 56.100 0.024 0.000 1.087 216 R CB 0.768 31.079 30.300 0.020 0.000 1.132 216 R HN -0.110 nan 8.270 nan 0.000 0.531 217 P HA -0.220 nan 4.420 nan 0.000 0.215 217 P C 0.407 177.717 177.300 0.017 0.000 1.157 217 P CA 1.278 64.392 63.100 0.022 0.000 0.874 217 P CB 0.202 31.913 31.700 0.019 0.000 0.790 218 E N -0.521 119.685 120.200 0.010 0.000 2.204 218 E HA -0.197 4.153 4.350 0.001 0.000 0.194 218 E C 1.189 177.790 176.600 0.003 0.000 0.989 218 E CA 0.813 57.213 56.400 -0.000 0.000 0.824 218 E CB -0.344 29.350 29.700 -0.010 0.000 0.756 218 E HN 0.168 nan 8.360 nan 0.000 0.477 219 D N 0.831 121.241 120.400 0.016 0.000 2.182 219 D HA -0.191 4.449 4.640 0.001 0.000 0.201 219 D C 1.999 178.320 176.300 0.035 0.000 0.986 219 D CA 0.577 54.594 54.000 0.029 0.000 0.847 219 D CB -0.241 40.581 40.800 0.037 0.000 0.942 219 D HN 0.231 nan 8.370 nan 0.000 0.467 220 L N 1.163 122.405 121.223 0.032 0.000 1.970 220 L HA -0.195 4.146 4.340 0.001 0.000 0.212 220 L C 2.217 179.107 176.870 0.033 0.000 1.071 220 L CA 2.298 57.161 54.840 0.038 0.000 0.751 220 L CB -0.854 41.228 42.059 0.039 0.000 0.889 220 L HN 0.003 nan 8.230 nan 0.000 0.432 221 A N -0.593 122.237 122.820 0.018 0.000 1.892 221 A HA -0.257 4.064 4.320 0.001 0.000 0.218 221 A C 2.290 179.877 177.584 0.004 0.000 1.188 221 A CA 2.225 54.267 52.037 0.009 0.000 0.631 221 A CB -1.222 17.770 19.000 -0.015 0.000 0.822 221 A HN 0.555 nan 8.150 nan 0.000 0.447 222 L N -0.303 120.904 121.223 -0.026 0.000 2.046 222 L HA -0.087 4.254 4.340 0.001 0.000 0.208 222 L C 2.684 179.554 176.870 0.000 0.000 1.077 222 L CA 2.313 57.106 54.840 -0.078 0.000 0.747 222 L CB -0.802 41.212 42.059 -0.075 0.000 0.896 222 L HN 0.356 nan 8.230 nan 0.000 0.432 223 A N -0.711 122.159 122.820 0.083 0.000 1.902 223 A HA -0.290 4.030 4.320 0.001 0.000 0.217 223 A C 2.306 179.950 177.584 0.099 0.000 1.181 223 A CA 1.815 53.939 52.037 0.144 0.000 0.623 223 A CB -0.783 18.273 19.000 0.093 0.000 0.818 223 A HN 0.655 nan 8.150 nan 0.000 0.443 224 E N -1.189 119.047 120.200 0.061 0.000 2.085 224 E HA -0.230 4.120 4.350 0.001 0.000 0.194 224 E C 1.740 178.375 176.600 0.057 0.000 0.994 224 E CA 1.501 57.928 56.400 0.044 0.000 0.801 224 E CB -0.349 29.381 29.700 0.049 0.000 0.743 224 E HN 0.568 nan 8.360 nan 0.000 0.453 225 F N 0.482 120.376 119.950 -0.093 0.000 2.065 225 F HA -0.265 4.263 4.527 0.001 0.000 0.298 225 F C 1.816 177.578 175.800 -0.064 0.000 1.112 225 F CA 1.927 59.846 58.000 -0.135 0.000 1.212 225 F CB -0.678 38.150 39.000 -0.286 0.000 0.975 225 F HN 0.116 nan 8.300 nan 0.000 0.476 226 Y N -0.082 120.207 120.300 -0.017 0.000 2.274 226 Y HA -0.176 4.374 4.550 0.001 0.000 0.290 226 Y C 2.086 177.913 175.900 -0.121 0.000 1.145 226 Y CA 0.631 58.664 58.100 -0.111 0.000 1.203 226 Y CB -0.298 38.189 38.460 0.044 0.000 0.984 226 Y HN 0.055 nan 8.280 nan 0.000 0.533 227 L N -0.182 121.075 121.223 0.057 0.000 2.627 227 L HA 0.019 4.359 4.340 0.001 0.000 0.233 227 L C 0.374 177.212 176.870 -0.054 0.000 1.144 227 L CA 0.095 54.926 54.840 -0.016 0.000 0.892 227 L CB -0.434 41.573 42.059 -0.087 0.000 1.039 227 L HN 0.096 nan 8.230 nan 0.000 0.442 228 T N 0.000 114.489 114.554 -0.108 0.000 3.816 228 T HA 0.000 4.351 4.350 0.001 0.000 0.228 228 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 228 T CB 0.000 68.788 68.868 -0.132 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658