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 3h8x_1_A DATA FIRST_RESID 55 DATA SEQUENCE HSWRHIRAEG LDSSYTVLFG KAEADEIFQE LEKEVEYFTG ALARVQVFGK DATA SEQUENCE WHSVPRKQAT YGDAGLTYTF SGLTLSPKPW IPVLERIRDH VSGVTGQTFN DATA SEQUENCE FVLINRYKDG SDHIGEHRDD CRELAPGSPI ASVSFGASRD FVFRHKDSRG DATA SEQUENCE KSPSRRVAVV RLPLAHGSLL MMNHPTNTHW YHSLPVRKKV LAPRVNLTFR DATA SEQUENCE KILL 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 55 H HA 0.000 nan 4.556 nan 0.000 0.296 55 H C 0.000 175.259 175.328 -0.114 0.000 0.993 55 H CA 0.000 55.944 56.048 -0.174 0.000 1.023 55 H CB 0.000 29.863 29.762 0.169 0.000 1.292 56 S N 1.324 116.788 115.700 -0.393 0.000 2.430 56 S HA 0.449 4.918 4.470 -0.001 0.000 0.289 56 S C -0.909 173.491 174.600 -0.332 0.000 1.143 56 S CA -0.441 57.618 58.200 -0.236 0.000 1.067 56 S CB 0.037 63.114 63.200 -0.205 0.000 0.964 56 S HN 0.361 nan 8.310 nan 0.000 0.485 57 W N 3.985 125.198 121.300 -0.145 0.000 2.573 57 W HA 0.512 5.171 4.660 -0.001 0.000 0.326 57 W C 0.380 176.733 176.519 -0.277 0.000 1.049 57 W CA -1.034 56.161 57.345 -0.248 0.000 1.220 57 W CB 0.804 30.027 29.460 -0.394 0.000 1.373 57 W HN 0.504 nan 8.180 nan 0.000 0.507 58 R N 3.371 123.893 120.500 0.037 0.000 2.234 58 R HA 0.201 4.540 4.340 -0.001 0.000 0.324 58 R C -0.502 175.770 176.300 -0.046 0.000 1.054 58 R CA -0.368 55.753 56.100 0.035 0.000 0.912 58 R CB 0.287 30.659 30.300 0.121 0.000 1.030 58 R HN 0.537 nan 8.270 nan 0.000 0.455 59 H N 5.564 124.712 119.070 0.130 0.000 2.527 59 H HA 0.228 4.783 4.556 -0.001 0.000 0.321 59 H C 0.014 175.360 175.328 0.030 0.000 1.087 59 H CA -0.396 55.696 56.048 0.073 0.000 1.337 59 H CB 1.328 31.108 29.762 0.032 0.000 1.440 59 H HN 0.398 nan 8.280 nan 0.000 0.490 60 I N 4.613 125.244 120.570 0.102 0.000 2.328 60 I HA 0.253 4.422 4.170 -0.001 0.000 0.287 60 I C 0.338 176.407 176.117 -0.080 0.000 1.012 60 I CA -0.460 60.834 61.300 -0.009 0.000 1.195 60 I CB 0.569 38.540 38.000 -0.049 0.000 1.350 60 I HN 0.324 nan 8.210 nan 0.000 0.464 61 R N 4.645 125.102 120.500 -0.073 0.000 2.561 61 R HA 0.910 5.249 4.340 -0.001 0.000 0.297 61 R C -0.715 175.528 176.300 -0.095 0.000 0.969 61 R CA -0.665 55.382 56.100 -0.087 0.000 0.879 61 R CB 2.872 33.155 30.300 -0.029 0.000 1.178 61 R HN 0.765 nan 8.270 nan 0.000 0.445 62 A N 1.192 123.950 122.820 -0.103 0.000 2.524 62 A HA 0.351 4.671 4.320 -0.001 0.000 0.303 62 A C -1.201 176.475 177.584 0.154 0.000 1.195 62 A CA -0.749 51.308 52.037 0.032 0.000 0.651 62 A CB 1.095 20.114 19.000 0.031 0.000 1.323 62 A HN 0.661 nan 8.150 nan 0.000 0.479 63 E N 0.117 120.501 120.200 0.307 0.000 2.351 63 E HA 0.384 4.733 4.350 -0.001 0.000 0.266 63 E C 1.045 177.924 176.600 0.465 0.000 1.031 63 E CA 0.903 57.467 56.400 0.274 0.000 0.911 63 E CB -0.010 29.788 29.700 0.163 0.000 0.986 63 E HN 2.059 nan 8.360 nan 0.000 0.446 64 G N 4.168 113.157 108.800 0.314 0.000 2.166 64 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 64 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 64 G C -0.060 175.097 174.900 0.428 0.000 0.986 64 G CA 0.391 45.764 45.100 0.454 0.000 0.683 64 G HN 0.518 nan 8.290 nan 0.000 0.527 65 L N 0.803 122.110 121.223 0.140 0.000 2.319 65 L HA 0.618 4.958 4.340 -0.001 0.000 0.281 65 L C -1.385 175.334 176.870 -0.251 0.000 1.005 65 L CA -0.683 53.937 54.840 -0.368 0.000 0.828 65 L CB 1.654 43.095 42.059 -1.030 0.000 1.227 65 L HN 0.085 nan 8.230 nan 0.000 0.415 66 D N 3.247 123.522 120.400 -0.208 0.000 2.346 66 D HA 0.415 5.055 4.640 -0.001 0.000 0.255 66 D C -1.283 174.962 176.300 -0.092 0.000 1.276 66 D CA 0.058 53.991 54.000 -0.112 0.000 0.941 66 D CB 1.512 42.288 40.800 -0.041 0.000 1.199 66 D HN 0.395 nan 8.370 nan 0.000 0.537 67 S N 0.683 116.330 115.700 -0.089 0.000 2.667 67 S HA 0.877 5.347 4.470 -0.001 0.000 0.292 67 S C -0.878 173.768 174.600 0.077 0.000 1.126 67 S CA -0.757 57.441 58.200 -0.003 0.000 0.881 67 S CB 1.822 65.021 63.200 -0.001 0.000 1.132 67 S HN 0.489 nan 8.310 nan 0.000 0.492 68 S N 0.511 116.285 115.700 0.123 0.000 2.556 68 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 68 S C -1.828 172.982 174.600 0.349 0.000 1.135 68 S CA -0.725 57.575 58.200 0.167 0.000 0.858 68 S CB 1.496 64.701 63.200 0.009 0.000 1.114 68 S HN 0.774 nan 8.310 nan 0.000 0.468 69 Y N 0.681 121.094 120.300 0.189 0.000 2.442 69 Y HA 0.728 5.278 4.550 -0.000 0.000 0.344 69 Y C -0.580 175.282 175.900 -0.064 0.000 0.976 69 Y CA -0.080 58.062 58.100 0.071 0.000 1.040 69 Y CB 2.264 40.722 38.460 -0.005 0.000 1.228 69 Y HN 1.094 nan 8.280 nan 0.000 0.451 70 T N 4.412 118.440 114.554 -0.878 0.000 2.853 70 T HA 0.501 4.851 4.350 -0.001 0.000 0.311 70 T C -2.012 172.106 174.700 -0.969 0.000 1.307 70 T CA -0.569 60.962 62.100 -0.949 0.000 1.019 70 T CB 1.028 69.084 68.868 -1.355 0.000 1.264 70 T HN 0.436 nan 8.240 nan 0.000 0.497 71 V N 5.737 125.240 119.914 -0.685 0.000 2.368 71 V HA 0.333 4.452 4.120 -0.001 0.000 0.266 71 V C 1.373 177.176 176.094 -0.485 0.000 1.045 71 V CA -0.177 61.819 62.300 -0.507 0.000 0.899 71 V CB 0.812 32.450 31.823 -0.307 0.000 1.006 71 V HN 0.833 nan 8.190 nan 0.000 0.470 72 L N 4.024 124.919 121.223 -0.547 0.000 2.095 72 L HA 0.184 4.524 4.340 -0.001 0.000 0.204 72 L C 0.128 176.590 176.870 -0.681 0.000 1.080 72 L CA 1.464 55.881 54.840 -0.704 0.000 0.759 72 L CB 0.039 41.446 42.059 -1.086 0.000 0.914 72 L HN 0.424 nan 8.230 nan 0.000 0.439 73 F N -1.008 118.853 119.950 -0.148 0.000 2.551 73 F HA 0.543 5.070 4.527 -0.001 0.000 0.316 73 F C 0.844 176.570 175.800 -0.123 0.000 1.089 73 F CA -1.148 56.781 58.000 -0.120 0.000 0.915 73 F CB 0.956 39.907 39.000 -0.081 0.000 1.186 73 F HN -0.235 nan 8.300 nan 0.000 0.456 74 G N 1.124 109.988 108.800 0.107 0.000 2.651 74 G HA2 0.155 4.115 3.960 -0.001 0.000 0.260 74 G HA3 0.155 4.115 3.960 -0.001 0.000 0.260 74 G C 0.831 175.762 174.900 0.050 0.000 1.216 74 G CA -0.436 44.691 45.100 0.045 0.000 0.913 74 G HN 0.765 nan 8.290 nan 0.000 0.535 75 K N -0.262 120.174 120.400 0.060 0.000 2.044 75 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 75 K C 2.687 179.355 176.600 0.113 0.000 1.049 75 K CA 1.718 58.074 56.287 0.116 0.000 0.927 75 K CB -0.366 32.201 32.500 0.113 0.000 0.713 75 K HN 0.442 nan 8.250 nan 0.000 0.443 76 A N 1.060 123.921 122.820 0.068 0.000 1.902 76 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 76 A C 2.007 179.610 177.584 0.032 0.000 1.181 76 A CA 1.819 53.888 52.037 0.053 0.000 0.623 76 A CB -0.522 18.496 19.000 0.030 0.000 0.818 76 A HN 0.594 nan 8.150 nan 0.000 0.443 77 E N -0.221 119.984 120.200 0.009 0.000 2.072 77 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 77 E C 2.080 178.612 176.600 -0.113 0.000 0.985 77 E CA 0.912 57.275 56.400 -0.063 0.000 0.801 77 E CB -0.243 29.426 29.700 -0.051 0.000 0.750 77 E HN 0.516 nan 8.360 nan 0.000 0.452 78 A N 1.002 123.795 122.820 -0.046 0.000 1.969 78 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 78 A C 1.700 179.382 177.584 0.164 0.000 1.169 78 A CA 1.687 53.702 52.037 -0.036 0.000 0.635 78 A CB -0.367 18.353 19.000 -0.466 0.000 0.810 78 A HN 0.257 nan 8.150 nan 0.000 0.445 79 D N -0.523 120.030 120.400 0.256 0.000 2.097 79 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 79 D C 1.938 178.340 176.300 0.171 0.000 0.984 79 D CA 1.465 55.647 54.000 0.303 0.000 0.826 79 D CB -0.345 40.575 40.800 0.199 0.000 0.973 79 D HN 0.745 nan 8.370 nan 0.000 0.460 80 E N 0.471 120.698 120.200 0.044 0.000 2.077 80 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 80 E C 2.199 178.733 176.600 -0.110 0.000 0.989 80 E CA 0.774 57.154 56.400 -0.033 0.000 0.800 80 E CB -0.124 29.534 29.700 -0.070 0.000 0.746 80 E HN 0.249 nan 8.360 nan 0.000 0.452 81 I N 0.330 120.775 120.570 -0.208 0.000 2.252 81 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 81 I C 2.346 178.221 176.117 -0.403 0.000 1.102 81 I CA 0.794 61.844 61.300 -0.415 0.000 1.385 81 I CB -0.349 37.206 38.000 -0.743 0.000 1.064 81 I HN 0.174 nan 8.210 nan 0.000 0.414 82 F N 1.926 121.662 119.950 -0.356 0.000 2.095 82 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 82 F C 2.668 178.405 175.800 -0.104 0.000 1.104 82 F CA 1.724 59.624 58.000 -0.166 0.000 1.232 82 F CB -0.286 38.797 39.000 0.138 0.000 0.987 82 F HN 0.037 nan 8.300 nan 0.000 0.475 83 Q N 0.318 120.079 119.800 -0.065 0.000 2.124 83 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 83 Q C 2.245 178.119 176.000 -0.210 0.000 0.977 83 Q CA 1.796 57.506 55.803 -0.154 0.000 0.850 83 Q CB -0.624 28.107 28.738 -0.012 0.000 0.901 83 Q HN 0.646 nan 8.270 nan 0.000 0.429 84 E N 0.466 120.548 120.200 -0.197 0.000 2.106 84 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 84 E C 2.133 178.591 176.600 -0.237 0.000 0.984 84 E CA 0.383 56.667 56.400 -0.195 0.000 0.806 84 E CB 0.036 29.627 29.700 -0.182 0.000 0.750 84 E HN 0.251 nan 8.360 nan 0.000 0.458 85 L N 1.002 122.042 121.223 -0.305 0.000 2.042 85 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 85 L C 2.559 179.269 176.870 -0.267 0.000 1.076 85 L CA 1.143 55.805 54.840 -0.296 0.000 0.749 85 L CB -0.398 41.479 42.059 -0.304 0.000 0.893 85 L HN 0.138 nan 8.230 nan 0.000 0.432 86 E N 0.140 120.117 120.200 -0.371 0.000 2.110 86 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 86 E C 2.098 178.602 176.600 -0.160 0.000 0.988 86 E CA 1.066 57.293 56.400 -0.289 0.000 0.804 86 E CB -0.086 29.348 29.700 -0.442 0.000 0.745 86 E HN 0.421 nan 8.360 nan 0.000 0.458 87 K N 0.461 120.763 120.400 -0.163 0.000 2.097 87 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 87 K C 1.660 178.199 176.600 -0.102 0.000 1.050 87 K CA 1.066 57.286 56.287 -0.111 0.000 0.938 87 K CB 0.319 32.756 32.500 -0.104 0.000 0.718 87 K HN -0.062 nan 8.250 nan 0.000 0.442 88 E N 0.003 120.123 120.200 -0.134 0.000 2.372 88 E HA 0.047 4.397 4.350 -0.001 0.000 0.201 88 E C 0.149 176.653 176.600 -0.160 0.000 0.938 88 E CA 0.064 56.384 56.400 -0.134 0.000 0.944 88 E CB 0.519 30.130 29.700 -0.148 0.000 0.937 88 E HN -0.007 nan 8.360 nan 0.000 0.495 89 V N 3.149 122.933 119.914 -0.216 0.000 2.572 89 V HA -0.009 4.111 4.120 -0.001 0.000 0.291 89 V C 0.356 176.254 176.094 -0.328 0.000 1.039 89 V CA 0.333 62.437 62.300 -0.326 0.000 1.055 89 V CB 0.588 32.120 31.823 -0.485 0.000 0.969 89 V HN 0.040 nan 8.190 nan 0.000 0.482 90 E N 4.337 124.373 120.200 -0.273 0.000 2.109 90 E HA 0.382 4.732 4.350 -0.001 0.000 0.278 90 E C -1.428 174.879 176.600 -0.489 0.000 0.954 90 E CA -0.394 55.836 56.400 -0.283 0.000 0.779 90 E CB 1.143 30.724 29.700 -0.199 0.000 1.093 90 E HN 0.598 nan 8.360 nan 0.000 0.401 91 Y N 1.498 121.691 120.300 -0.179 0.000 2.320 91 Y HA 0.235 4.784 4.550 -0.001 0.000 0.324 91 Y C 0.377 176.147 175.900 -0.217 0.000 1.190 91 Y CA -0.781 57.197 58.100 -0.203 0.000 1.215 91 Y CB 0.599 39.013 38.460 -0.077 0.000 1.221 91 Y HN 0.433 nan 8.280 nan 0.000 0.486 92 F N 0.946 120.972 119.950 0.126 0.000 2.553 92 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 92 F C 0.881 176.727 175.800 0.076 0.000 1.142 92 F CA -0.203 57.838 58.000 0.068 0.000 1.322 92 F CB 0.380 39.417 39.000 0.062 0.000 1.126 92 F HN 0.445 nan 8.300 nan 0.000 0.599 93 T N -1.061 113.647 114.554 0.258 0.000 2.887 93 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 93 T C 0.328 175.093 174.700 0.108 0.000 1.087 93 T CA -0.411 61.776 62.100 0.146 0.000 1.009 93 T CB 1.358 70.284 68.868 0.096 0.000 1.203 93 T HN 1.226 nan 8.240 nan 0.000 0.518 94 G N 1.281 110.122 108.800 0.068 0.000 2.622 94 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.307 94 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.307 94 G C 1.318 176.231 174.900 0.022 0.000 1.226 94 G CA 1.225 46.347 45.100 0.036 0.000 0.997 94 G HN 1.908 nan 8.290 nan 0.000 0.551 95 A N -0.616 122.200 122.820 -0.006 0.000 2.070 95 A HA 0.333 4.652 4.320 -0.001 0.000 0.220 95 A C 2.314 179.875 177.584 -0.039 0.000 1.159 95 A CA 1.947 53.960 52.037 -0.040 0.000 0.656 95 A CB -0.272 18.687 19.000 -0.069 0.000 0.800 95 A HN 0.881 nan 8.150 nan 0.000 0.453 96 L N -1.348 119.861 121.223 -0.024 0.000 2.653 96 L HA 0.237 4.577 4.340 -0.001 0.000 0.232 96 L C 1.354 178.200 176.870 -0.040 0.000 1.169 96 L CA 0.410 55.188 54.840 -0.104 0.000 0.951 96 L CB 0.180 42.139 42.059 -0.166 0.000 1.181 96 L HN 0.374 nan 8.230 nan 0.000 0.460 97 A N -0.037 122.806 122.820 0.038 0.000 2.605 97 A HA 0.380 4.700 4.320 -0.001 0.000 0.292 97 A C 0.342 177.976 177.584 0.084 0.000 1.055 97 A CA -0.385 51.703 52.037 0.085 0.000 0.969 97 A CB 0.233 19.305 19.000 0.120 0.000 1.236 97 A HN 0.197 nan 8.150 nan 0.000 0.534 98 R N -0.151 120.395 120.500 0.078 0.000 2.637 98 R HA 0.635 4.975 4.340 -0.001 0.000 0.291 98 R C -0.694 175.722 176.300 0.194 0.000 0.963 98 R CA -0.524 55.670 56.100 0.157 0.000 0.901 98 R CB 2.455 32.859 30.300 0.173 0.000 1.160 98 R HN 0.259 nan 8.270 nan 0.000 0.457 99 V N -0.974 119.050 119.914 0.183 0.000 3.074 99 V HA 0.532 4.652 4.120 -0.001 0.000 0.314 99 V C -0.926 175.058 176.094 -0.183 0.000 1.117 99 V CA -1.042 61.249 62.300 -0.015 0.000 1.014 99 V CB 2.006 33.776 31.823 -0.087 0.000 1.057 99 V HN 0.768 nan 8.190 nan 0.000 0.438 100 Q N 1.061 120.486 119.800 -0.625 0.000 2.333 100 Q HA 0.764 5.104 4.340 -0.001 0.000 0.268 100 Q C -1.942 173.811 176.000 -0.411 0.000 1.007 100 Q CA -0.520 54.718 55.803 -0.941 0.000 0.810 100 Q CB 2.110 29.750 28.738 -1.831 0.000 1.264 100 Q HN 0.822 nan 8.270 nan 0.000 0.452 101 V N 4.705 124.519 119.914 -0.167 0.000 2.760 101 V HA 0.376 4.496 4.120 -0.001 0.000 0.309 101 V C -0.363 175.823 176.094 0.154 0.000 1.077 101 V CA -0.609 61.701 62.300 0.016 0.000 0.910 101 V CB 1.480 33.385 31.823 0.136 0.000 1.008 101 V HN 1.005 nan 8.190 nan 0.000 0.424 102 F N 3.444 123.361 119.950 -0.056 0.000 3.100 102 F HA -0.222 4.301 4.527 -0.006 0.000 0.283 102 F C 1.609 177.379 175.800 -0.050 0.000 0.900 102 F CA 1.735 59.716 58.000 -0.032 0.000 1.010 102 F CB -0.907 38.096 39.000 0.005 0.000 1.029 102 F HN 1.130 nan 8.300 nan 0.000 0.637 103 G N -0.528 108.240 108.800 -0.054 0.000 2.159 103 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.256 103 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.256 103 G C 0.137 174.992 174.900 -0.076 0.000 0.977 103 G CA 0.350 45.404 45.100 -0.077 0.000 0.652 103 G HN 0.323 nan 8.290 nan 0.000 0.531 104 K N -0.818 119.521 120.400 -0.101 0.000 2.371 104 K HA 0.518 4.838 4.320 -0.001 0.000 0.251 104 K C -0.793 175.606 176.600 -0.335 0.000 0.934 104 K CA -0.828 55.385 56.287 -0.123 0.000 0.798 104 K CB 1.495 33.983 32.500 -0.020 0.000 1.204 104 K HN 0.151 nan 8.250 nan 0.000 0.427 105 W N 2.174 123.301 121.300 -0.289 0.000 2.376 105 W HA 0.323 4.985 4.660 0.004 0.000 0.322 105 W C 0.618 176.835 176.519 -0.504 0.000 1.160 105 W CA -0.059 57.132 57.345 -0.257 0.000 1.218 105 W CB 0.857 30.231 29.460 -0.143 0.000 1.205 105 W HN 0.331 nan 8.180 nan 0.000 0.559 106 H N 0.751 119.955 119.070 0.223 0.000 2.930 106 H HA 0.273 4.828 4.556 -0.001 0.000 0.371 106 H C -0.667 174.738 175.328 0.129 0.000 1.169 106 H CA -0.956 55.177 56.048 0.142 0.000 1.157 106 H CB 1.891 31.707 29.762 0.091 0.000 1.789 106 H HN 0.159 nan 8.280 nan 0.000 0.547 107 S N 1.592 117.421 115.700 0.215 0.000 2.564 107 S HA 0.135 4.605 4.470 -0.001 0.000 0.278 107 S C 0.878 175.556 174.600 0.130 0.000 1.333 107 S CA -0.787 57.499 58.200 0.145 0.000 1.048 107 S CB 0.638 63.899 63.200 0.101 0.000 0.900 107 S HN 0.431 nan 8.310 nan 0.000 0.505 108 V N 1.593 121.567 119.914 0.100 0.000 2.715 108 V HA 0.339 4.459 4.120 -0.001 0.000 0.299 108 V C -2.061 174.031 176.094 -0.003 0.000 1.054 108 V CA -1.650 60.689 62.300 0.064 0.000 1.077 108 V CB 0.009 31.892 31.823 0.100 0.000 0.972 108 V HN 0.704 nan 8.190 nan 0.000 0.484 109 P HA 0.314 nan 4.420 nan 0.000 0.218 109 P C -0.275 176.943 177.300 -0.137 0.000 1.793 109 P CA -0.082 62.933 63.100 -0.141 0.000 0.941 109 P CB -0.360 31.113 31.700 -0.379 0.000 1.919 110 R N -0.985 119.448 120.500 -0.112 0.000 3.067 110 R HA 0.436 4.775 4.340 -0.001 0.000 0.276 110 R C -1.518 174.677 176.300 -0.175 0.000 0.940 110 R CA -1.101 54.878 56.100 -0.202 0.000 0.816 110 R CB 0.436 30.496 30.300 -0.400 0.000 1.501 110 R HN -0.193 nan 8.270 nan 0.000 0.478 111 K N 0.626 120.860 120.400 -0.277 0.000 2.259 111 K HA 0.409 4.728 4.320 -0.001 0.000 0.249 111 K C -1.017 175.555 176.600 -0.046 0.000 0.942 111 K CA -0.803 55.356 56.287 -0.214 0.000 0.816 111 K CB 2.399 34.551 32.500 -0.580 0.000 1.155 111 K HN 0.434 nan 8.250 nan 0.000 0.428 112 Q N 0.487 120.436 119.800 0.248 0.000 2.413 112 Q HA 0.766 5.106 4.340 -0.001 0.000 0.276 112 Q C -1.414 174.852 176.000 0.443 0.000 1.099 112 Q CA -1.156 54.862 55.803 0.359 0.000 0.814 112 Q CB 2.497 31.437 28.738 0.337 0.000 1.379 112 Q HN 0.666 nan 8.270 nan 0.000 0.436 113 A N 0.681 123.630 122.820 0.217 0.000 2.572 113 A HA 0.856 5.175 4.320 -0.001 0.000 0.295 113 A C -1.035 176.512 177.584 -0.062 0.000 1.072 113 A CA -0.660 51.299 52.037 -0.131 0.000 0.691 113 A CB 1.920 20.661 19.000 -0.432 0.000 1.291 113 A HN 0.661 nan 8.150 nan 0.000 0.404 114 T N -1.186 113.260 114.554 -0.180 0.000 2.861 114 T HA 0.764 5.113 4.350 -0.001 0.000 0.287 114 T C -1.122 173.198 174.700 -0.634 0.000 1.003 114 T CA -0.420 61.481 62.100 -0.332 0.000 0.977 114 T CB 0.942 69.771 68.868 -0.066 0.000 0.996 114 T HN 0.507 nan 8.240 nan 0.000 0.448 115 Y N 0.342 120.160 120.300 -0.803 0.000 2.545 115 Y HA 0.785 5.334 4.550 -0.001 0.000 0.348 115 Y C 0.710 175.896 175.900 -1.190 0.000 1.002 115 Y CA -0.297 57.298 58.100 -0.841 0.000 1.039 115 Y CB 2.930 40.921 38.460 -0.782 0.000 1.271 115 Y HN 1.341 nan 8.280 nan 0.000 0.467 116 G N 0.839 109.021 108.800 -1.030 0.000 2.317 116 G HA2 0.175 4.135 3.960 -0.001 0.000 0.293 116 G HA3 0.175 4.135 3.960 -0.001 0.000 0.293 116 G C -2.059 172.633 174.900 -0.347 0.000 1.287 116 G CA -1.119 43.464 45.100 -0.863 0.000 0.850 116 G HN 0.343 nan 8.290 nan 0.000 0.515 117 D N 0.734 121.247 120.400 0.189 0.000 2.382 117 D HA 0.495 5.134 4.640 -0.001 0.000 0.240 117 D C 1.122 177.511 176.300 0.148 0.000 1.146 117 D CA 0.912 55.072 54.000 0.267 0.000 0.897 117 D CB 1.180 42.180 40.800 0.334 0.000 1.197 117 D HN 0.774 nan 8.370 nan 0.000 0.432 118 A N 0.633 123.530 122.820 0.129 0.000 2.561 118 A HA 0.428 4.747 4.320 -0.001 0.000 0.234 118 A C 1.525 179.166 177.584 0.096 0.000 1.055 118 A CA 0.696 52.788 52.037 0.091 0.000 0.756 118 A CB -0.235 18.814 19.000 0.082 0.000 0.986 118 A HN 0.883 nan 8.150 nan 0.000 0.505 119 G N 0.551 109.398 108.800 0.079 0.000 2.268 119 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.240 119 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.240 119 G C 0.256 175.204 174.900 0.081 0.000 1.010 119 G CA 0.246 45.390 45.100 0.073 0.000 0.618 119 G HN 0.898 nan 8.290 nan 0.000 0.516 120 L N 1.812 123.101 121.223 0.111 0.000 2.452 120 L HA 0.595 4.935 4.340 -0.001 0.000 0.267 120 L C 1.105 178.046 176.870 0.118 0.000 1.188 120 L CA 0.518 55.426 54.840 0.114 0.000 0.821 120 L CB 1.012 43.178 42.059 0.179 0.000 1.102 120 L HN 0.511 nan 8.230 nan 0.000 0.470 121 T N -1.246 113.356 114.554 0.079 0.000 2.883 121 T HA 0.543 4.892 4.350 -0.001 0.000 0.296 121 T C -1.340 173.423 174.700 0.105 0.000 1.117 121 T CA -0.741 61.426 62.100 0.111 0.000 1.006 121 T CB 1.900 70.808 68.868 0.066 0.000 1.191 121 T HN 0.443 nan 8.240 nan 0.000 0.508 122 Y N 0.317 120.626 120.300 0.014 0.000 2.361 122 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 122 Y C -1.131 174.832 175.900 0.105 0.000 1.044 122 Y CA -0.325 57.784 58.100 0.014 0.000 1.085 122 Y CB 2.205 40.733 38.460 0.114 0.000 1.194 122 Y HN 0.993 nan 8.280 nan 0.000 0.438 123 T N 7.739 122.133 114.554 -0.267 0.000 2.881 123 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 123 T C -1.628 172.996 174.700 -0.127 0.000 1.000 123 T CA -0.455 61.555 62.100 -0.150 0.000 0.978 123 T CB 0.681 69.482 68.868 -0.111 0.000 0.997 123 T HN 0.471 nan 8.240 nan 0.000 0.443 124 F N -0.563 119.251 119.950 -0.227 0.000 2.641 124 F HA 0.638 5.163 4.527 -0.002 0.000 0.308 124 F C 0.252 175.988 175.800 -0.107 0.000 1.105 124 F CA -1.240 56.652 58.000 -0.181 0.000 0.964 124 F CB 0.839 39.725 39.000 -0.189 0.000 1.294 124 F HN 0.522 nan 8.300 nan 0.000 0.442 125 S N 1.398 117.030 115.700 -0.115 0.000 3.614 125 S HA 0.098 4.568 4.470 -0.001 0.000 0.360 125 S C 1.183 175.589 174.600 -0.324 0.000 1.023 125 S CA 1.427 59.511 58.200 -0.193 0.000 1.114 125 S CB -1.874 61.265 63.200 -0.102 0.000 0.907 125 S HN 2.618 nan 8.310 nan 0.000 0.470 126 G N -1.215 107.431 108.800 -0.257 0.000 2.159 126 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.256 126 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.256 126 G C -0.250 174.585 174.900 -0.109 0.000 0.977 126 G CA 0.318 45.312 45.100 -0.178 0.000 0.652 126 G HN 1.271 nan 8.290 nan 0.000 0.531 127 L N 1.366 122.417 121.223 -0.287 0.000 2.356 127 L HA 0.824 5.164 4.340 -0.001 0.000 0.277 127 L C -0.136 176.578 176.870 -0.259 0.000 0.996 127 L CA -0.407 54.263 54.840 -0.284 0.000 0.822 127 L CB 2.146 43.929 42.059 -0.459 0.000 1.256 127 L HN 0.044 nan 8.230 nan 0.000 0.413 128 T N 5.917 120.379 114.554 -0.153 0.000 2.771 128 T HA 0.643 4.993 4.350 -0.001 0.000 0.281 128 T C -0.812 173.819 174.700 -0.115 0.000 0.982 128 T CA -0.330 61.715 62.100 -0.091 0.000 0.978 128 T CB 1.015 69.848 68.868 -0.057 0.000 0.930 128 T HN 0.259 nan 8.240 nan 0.000 0.447 129 L N 2.677 123.889 121.223 -0.018 0.000 2.334 129 L HA 0.588 4.927 4.340 -0.001 0.000 0.276 129 L C 0.287 177.211 176.870 0.089 0.000 1.014 129 L CA -0.434 54.346 54.840 -0.100 0.000 0.815 129 L CB 1.858 43.935 42.059 0.030 0.000 1.268 129 L HN 0.593 nan 8.230 nan 0.000 0.428 130 S N 3.968 119.718 115.700 0.085 0.000 2.475 130 S HA 0.635 5.104 4.470 -0.001 0.000 0.298 130 S C -2.482 172.222 174.600 0.174 0.000 1.119 130 S CA -1.058 57.228 58.200 0.143 0.000 1.085 130 S CB 1.589 64.840 63.200 0.084 0.000 1.028 130 S HN 0.387 nan 8.310 nan 0.000 0.489 131 P HA 0.240 nan 4.420 nan 0.000 0.276 131 P C -0.843 176.325 177.300 -0.221 0.000 1.230 131 P CA -0.479 62.574 63.100 -0.078 0.000 0.776 131 P CB 0.535 32.225 31.700 -0.016 0.000 0.888 132 K N 4.097 124.192 120.400 -0.509 0.000 2.202 132 K HA 0.307 4.627 4.320 -0.001 0.000 0.264 132 K C -2.015 174.387 176.600 -0.331 0.000 1.010 132 K CA -1.783 54.204 56.287 -0.500 0.000 0.940 132 K CB -0.302 31.665 32.500 -0.890 0.000 0.983 132 K HN 0.392 nan 8.250 nan 0.000 0.475 133 P HA -0.085 nan 4.420 nan 0.000 0.266 133 P C -0.771 176.599 177.300 0.116 0.000 1.195 133 P CA -0.009 63.082 63.100 -0.016 0.000 0.768 133 P CB 0.288 32.022 31.700 0.056 0.000 0.838 134 W N 2.951 124.344 121.300 0.154 0.000 2.364 134 W HA 0.082 4.741 4.660 -0.001 0.000 0.343 134 W C 1.035 177.586 176.519 0.054 0.000 1.237 134 W CA 0.040 57.456 57.345 0.118 0.000 1.319 134 W CB -0.364 29.144 29.460 0.081 0.000 1.179 134 W HN 0.244 nan 8.180 nan 0.000 0.578 135 I N 0.135 120.847 120.570 0.237 0.000 2.892 135 I HA 0.448 4.618 4.170 -0.001 0.000 0.306 135 I C -2.125 174.022 176.117 0.050 0.000 1.078 135 I CA -3.008 58.339 61.300 0.078 0.000 1.032 135 I CB 1.826 39.795 38.000 -0.051 0.000 1.229 135 I HN 0.110 nan 8.210 nan 0.000 0.435 136 P HA -0.182 nan 4.420 nan 0.000 0.216 136 P C 1.750 179.030 177.300 -0.034 0.000 1.153 136 P CA 1.052 64.145 63.100 -0.011 0.000 0.858 136 P CB 0.228 31.912 31.700 -0.027 0.000 0.789 137 V N -0.784 119.087 119.914 -0.071 0.000 2.515 137 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 137 V C 2.063 178.132 176.094 -0.042 0.000 1.058 137 V CA 1.591 63.832 62.300 -0.099 0.000 1.064 137 V CB -0.949 30.776 31.823 -0.164 0.000 0.675 137 V HN 0.000 nan 8.190 nan 0.000 0.461 138 L N -0.580 120.643 121.223 0.000 0.000 2.109 138 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 138 L C 2.533 179.531 176.870 0.212 0.000 1.086 138 L CA 1.666 56.608 54.840 0.171 0.000 0.760 138 L CB -0.646 41.522 42.059 0.182 0.000 0.910 138 L HN 0.349 nan 8.230 nan 0.000 0.437 139 E N 0.180 120.428 120.200 0.081 0.000 2.077 139 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 139 E C 2.262 178.819 176.600 -0.072 0.000 0.989 139 E CA 0.996 57.334 56.400 -0.104 0.000 0.800 139 E CB -0.082 29.548 29.700 -0.116 0.000 0.746 139 E HN 0.318 nan 8.360 nan 0.000 0.452 140 R N 1.105 121.591 120.500 -0.024 0.000 2.083 140 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 140 R C 2.201 178.530 176.300 0.048 0.000 1.137 140 R CA 1.486 57.582 56.100 -0.008 0.000 0.951 140 R CB -0.284 29.993 30.300 -0.037 0.000 0.851 140 R HN 0.152 nan 8.270 nan 0.000 0.434 141 I N 0.392 121.010 120.570 0.079 0.000 2.202 141 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 141 I C 2.923 178.990 176.117 -0.085 0.000 1.091 141 I CA 1.142 62.541 61.300 0.165 0.000 1.368 141 I CB -0.446 37.752 38.000 0.330 0.000 1.058 141 I HN 0.260 nan 8.210 nan 0.000 0.410 142 R N 1.141 121.492 120.500 -0.248 0.000 2.094 142 R HA -0.231 4.109 4.340 -0.001 0.000 0.239 142 R C 1.871 178.033 176.300 -0.231 0.000 1.137 142 R CA 2.374 58.161 56.100 -0.521 0.000 0.943 142 R CB -0.282 29.811 30.300 -0.345 0.000 0.850 142 R HN 0.316 nan 8.270 nan 0.000 0.433 143 D N -0.908 119.422 120.400 -0.117 0.000 2.117 143 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 143 D C 1.819 178.128 176.300 0.015 0.000 0.987 143 D CA 1.355 55.325 54.000 -0.049 0.000 0.829 143 D CB -0.516 40.264 40.800 -0.034 0.000 0.961 143 D HN 0.399 nan 8.370 nan 0.000 0.460 144 H N 0.500 119.555 119.070 -0.026 0.000 2.321 144 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 144 H C 2.011 177.318 175.328 -0.035 0.000 1.087 144 H CA 1.284 57.335 56.048 0.005 0.000 1.319 144 H CB -0.302 29.529 29.762 0.115 0.000 1.379 144 H HN -0.096 nan 8.280 nan 0.000 0.501 145 V N -0.421 119.442 119.914 -0.086 0.000 2.287 145 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 145 V C 2.533 178.622 176.094 -0.010 0.000 1.053 145 V CA 2.067 64.295 62.300 -0.120 0.000 1.027 145 V CB -0.687 30.987 31.823 -0.248 0.000 0.646 145 V HN 0.448 nan 8.190 nan 0.000 0.447 146 S N 0.422 116.142 115.700 0.033 0.000 2.356 146 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 146 S C 2.117 176.696 174.600 -0.035 0.000 1.032 146 S CA 1.359 59.589 58.200 0.050 0.000 1.005 146 S CB -0.819 62.393 63.200 0.019 0.000 0.867 146 S HN 0.698 nan 8.310 nan 0.000 0.449 147 G N 1.194 109.947 108.800 -0.077 0.000 2.476 147 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 147 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 147 G C 1.360 176.185 174.900 -0.125 0.000 1.164 147 G CA 1.274 46.313 45.100 -0.102 0.000 0.768 147 G HN 0.456 nan 8.290 nan 0.000 0.560 148 V N 1.173 120.979 119.914 -0.180 0.000 2.951 148 V HA -0.023 4.097 4.120 -0.001 0.000 0.255 148 V C 2.853 178.971 176.094 0.040 0.000 1.088 148 V CA 2.162 64.396 62.300 -0.110 0.000 1.109 148 V CB 0.000 31.704 31.823 -0.198 0.000 0.724 148 V HN 0.683 nan 8.190 nan 0.000 0.471 149 T N -4.286 110.286 114.554 0.030 0.000 2.969 149 T HA 0.338 4.687 4.350 -0.001 0.000 0.250 149 T C 1.619 176.302 174.700 -0.028 0.000 1.021 149 T CA 0.887 63.005 62.100 0.030 0.000 1.003 149 T CB 0.881 69.804 68.868 0.092 0.000 1.040 149 T HN 0.810 nan 8.240 nan 0.000 0.492 150 G N 1.534 110.311 108.800 -0.039 0.000 2.143 150 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.249 150 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.249 150 G C -0.130 174.710 174.900 -0.100 0.000 0.981 150 G CA 0.087 45.147 45.100 -0.067 0.000 0.665 150 G HN 0.671 nan 8.290 nan 0.000 0.528 151 Q N 0.283 120.010 119.800 -0.121 0.000 2.241 151 Q HA 0.711 5.050 4.340 -0.001 0.000 0.262 151 Q C 0.430 176.140 176.000 -0.483 0.000 1.014 151 Q CA 0.248 55.874 55.803 -0.296 0.000 0.885 151 Q CB 1.825 30.369 28.738 -0.324 0.000 1.311 151 Q HN 0.680 nan 8.270 nan 0.000 0.461 152 T N -2.124 112.029 114.554 -0.669 0.000 2.930 152 T HA 0.844 5.193 4.350 -0.001 0.000 0.290 152 T C -0.738 173.440 174.700 -0.871 0.000 1.052 152 T CA -0.539 61.225 62.100 -0.560 0.000 1.017 152 T CB 0.838 69.575 68.868 -0.218 0.000 1.137 152 T HN 0.337 nan 8.240 nan 0.000 0.511 153 F N 1.087 121.103 119.950 0.110 0.000 2.619 153 F HA 0.473 4.999 4.527 -0.002 0.000 0.308 153 F C 0.379 176.374 175.800 0.324 0.000 1.097 153 F CA -1.132 57.015 58.000 0.245 0.000 0.953 153 F CB 2.016 41.219 39.000 0.338 0.000 1.287 153 F HN 0.705 nan 8.300 nan 0.000 0.446 154 N N 0.985 120.050 118.700 0.608 0.000 2.238 154 N HA 0.253 4.993 4.740 -0.001 0.000 0.235 154 N C -0.963 175.054 175.510 0.844 0.000 1.209 154 N CA -0.050 53.396 53.050 0.659 0.000 0.879 154 N CB 0.862 39.603 38.487 0.424 0.000 1.136 154 N HN 0.501 nan 8.380 nan 0.000 0.517 155 F N -0.156 120.175 119.950 0.635 0.000 2.672 155 F HA 0.557 5.083 4.527 -0.000 0.000 0.311 155 F C -2.030 173.895 175.800 0.208 0.000 1.113 155 F CA -0.952 57.201 58.000 0.256 0.000 0.996 155 F CB 1.564 40.666 39.000 0.170 0.000 1.286 155 F HN -0.165 nan 8.300 nan 0.000 0.441 156 V N 7.069 126.544 119.914 -0.732 0.000 2.623 156 V HA 0.664 4.784 4.120 -0.001 0.000 0.304 156 V C -1.977 173.618 176.094 -0.832 0.000 1.054 156 V CA -0.673 61.241 62.300 -0.644 0.000 0.882 156 V CB 1.792 33.163 31.823 -0.753 0.000 1.002 156 V HN 0.825 nan 8.190 nan 0.000 0.424 157 L N 7.971 128.911 121.223 -0.471 0.000 2.289 157 L HA 0.680 5.020 4.340 -0.001 0.000 0.285 157 L C -0.669 176.088 176.870 -0.189 0.000 1.049 157 L CA 0.300 54.952 54.840 -0.314 0.000 0.804 157 L CB 1.168 43.108 42.059 -0.198 0.000 1.195 157 L HN 0.614 nan 8.230 nan 0.000 0.428 158 I N 5.307 125.817 120.570 -0.100 0.000 2.362 158 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 158 I C -0.526 175.663 176.117 0.121 0.000 0.994 158 I CA -0.555 60.747 61.300 0.004 0.000 1.158 158 I CB 1.281 39.269 38.000 -0.019 0.000 1.315 158 I HN 0.585 nan 8.210 nan 0.000 0.451 159 N N 6.346 125.116 118.700 0.118 0.000 2.372 159 N HA 0.377 5.117 4.740 -0.001 0.000 0.285 159 N C -0.964 174.472 175.510 -0.124 0.000 1.008 159 N CA -0.568 52.466 53.050 -0.025 0.000 0.880 159 N CB 2.729 41.203 38.487 -0.020 0.000 1.239 159 N HN 0.538 nan 8.380 nan 0.000 0.484 160 R N 2.754 123.070 120.500 -0.306 0.000 2.387 160 R HA 0.317 4.657 4.340 -0.001 0.000 0.314 160 R C -1.277 174.749 176.300 -0.458 0.000 0.958 160 R CA -0.477 55.466 56.100 -0.262 0.000 0.846 160 R CB 0.633 30.718 30.300 -0.358 0.000 1.147 160 R HN 0.446 nan 8.270 nan 0.000 0.447 161 Y N 4.497 124.823 120.300 0.042 0.000 2.402 161 Y HA 0.156 4.706 4.550 -0.001 0.000 0.332 161 Y C 1.146 177.072 175.900 0.044 0.000 0.960 161 Y CA -0.660 57.466 58.100 0.044 0.000 1.228 161 Y CB 1.758 40.267 38.460 0.081 0.000 1.120 161 Y HN 0.612 nan 8.280 nan 0.000 0.491 162 K N 0.311 120.769 120.400 0.097 0.000 2.211 162 K HA -0.057 4.262 4.320 -0.001 0.000 0.203 162 K C -0.541 176.122 176.600 0.104 0.000 1.050 162 K CA 1.689 58.020 56.287 0.074 0.000 0.945 162 K CB 0.091 32.604 32.500 0.022 0.000 0.732 162 K HN 0.718 nan 8.250 nan 0.000 0.451 163 D N -2.990 117.486 120.400 0.126 0.000 2.865 163 D HA 0.115 4.755 4.640 -0.001 0.000 0.343 163 D C 0.629 177.001 176.300 0.120 0.000 1.372 163 D CA -0.274 53.788 54.000 0.104 0.000 0.862 163 D CB -0.002 40.842 40.800 0.073 0.000 1.425 163 D HN -0.117 nan 8.370 nan 0.000 0.501 164 G N -0.832 108.019 108.800 0.084 0.000 2.535 164 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 164 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 164 G C 0.905 175.865 174.900 0.100 0.000 1.122 164 G CA 0.917 46.063 45.100 0.075 0.000 0.769 164 G HN 0.330 nan 8.290 nan 0.000 0.549 165 S N 0.155 115.926 115.700 0.119 0.000 2.478 165 S HA 0.083 4.553 4.470 -0.001 0.000 0.222 165 S C 0.481 175.255 174.600 0.291 0.000 1.008 165 S CA -0.208 58.083 58.200 0.151 0.000 0.928 165 S CB 0.130 63.394 63.200 0.107 0.000 0.781 165 S HN 0.304 nan 8.310 nan 0.000 0.518 166 D N 2.137 122.690 120.400 0.255 0.000 2.372 166 D HA 0.314 4.954 4.640 -0.001 0.000 0.243 166 D C 0.418 176.982 176.300 0.439 0.000 1.121 166 D CA 0.433 54.603 54.000 0.284 0.000 0.898 166 D CB 0.468 41.409 40.800 0.235 0.000 1.202 166 D HN 0.494 nan 8.370 nan 0.000 0.428 167 H N -0.755 118.523 119.070 0.347 0.000 2.902 167 H HA 0.553 5.108 4.556 -0.002 0.000 0.297 167 H C -1.402 174.143 175.328 0.361 0.000 1.406 167 H CA -0.924 55.291 56.048 0.277 0.000 1.134 167 H CB 0.808 30.639 29.762 0.115 0.000 1.833 167 H HN 0.384 nan 8.280 nan 0.000 0.527 168 I N 0.783 121.566 120.570 0.354 0.000 2.656 168 I HA 0.547 4.717 4.170 -0.001 0.000 0.292 168 I C -0.002 176.278 176.117 0.271 0.000 1.144 168 I CA -0.562 60.906 61.300 0.281 0.000 1.038 168 I CB 2.046 40.263 38.000 0.361 0.000 1.244 168 I HN 0.891 nan 8.210 nan 0.000 0.420 169 G N 4.611 113.552 108.800 0.235 0.000 2.580 169 G HA2 0.274 4.233 3.960 -0.001 0.000 0.278 169 G HA3 0.274 4.233 3.960 -0.001 0.000 0.278 169 G C -0.606 174.451 174.900 0.261 0.000 1.212 169 G CA -0.467 44.759 45.100 0.210 0.000 0.939 169 G HN 0.700 nan 8.290 nan 0.000 0.513 170 E N 0.912 121.224 120.200 0.187 0.000 2.376 170 E HA 0.214 4.563 4.350 -0.001 0.000 0.266 170 E C -0.207 176.593 176.600 0.333 0.000 1.009 170 E CA 0.331 56.837 56.400 0.178 0.000 0.902 170 E CB 0.409 30.174 29.700 0.108 0.000 0.972 170 E HN 0.672 nan 8.360 nan 0.000 0.439 171 H N 1.320 120.410 119.070 0.033 0.000 3.003 171 H HA 0.418 4.973 4.556 -0.001 0.000 0.327 171 H C -0.862 174.221 175.328 -0.408 0.000 1.353 171 H CA -1.100 54.924 56.048 -0.040 0.000 1.142 171 H CB 0.742 30.463 29.762 -0.068 0.000 1.864 171 H HN 0.357 nan 8.280 nan 0.000 0.529 172 R N 0.206 120.398 120.500 -0.514 0.000 2.536 172 R HA 0.225 4.564 4.340 -0.001 0.000 0.279 172 R C -0.709 175.542 176.300 -0.083 0.000 1.001 172 R CA -0.821 55.022 56.100 -0.430 0.000 1.027 172 R CB 0.940 30.940 30.300 -0.501 0.000 1.096 172 R HN 0.520 nan 8.270 nan 0.000 0.502 173 D N 2.584 123.037 120.400 0.088 0.000 2.631 173 D HA 0.025 4.664 4.640 -0.001 0.000 0.227 173 D C -0.268 176.098 176.300 0.111 0.000 1.146 173 D CA 0.261 54.376 54.000 0.192 0.000 1.009 173 D CB 0.470 41.454 40.800 0.308 0.000 1.057 173 D HN 0.467 nan 8.370 nan 0.000 0.509 174 D N -0.671 119.756 120.400 0.046 0.000 2.670 174 D HA 0.000 4.640 4.640 -0.001 0.000 0.255 174 D C 0.381 176.692 176.300 0.018 0.000 1.286 174 D CA -0.550 53.462 54.000 0.020 0.000 0.830 174 D CB -0.961 39.820 40.800 -0.031 0.000 1.065 174 D HN -0.001 nan 8.370 nan 0.000 0.486 175 C N 0.956 120.272 119.300 0.026 0.000 2.568 175 C HA -0.051 4.408 4.460 -0.001 0.000 0.401 175 C C 2.175 177.164 174.990 -0.001 0.000 1.338 175 C CA -0.008 59.003 59.018 -0.011 0.000 1.721 175 C CB -0.043 27.688 27.740 -0.015 0.000 2.624 175 C HN 0.418 nan 8.230 nan 0.000 0.614 176 R N 1.314 121.803 120.500 -0.018 0.000 2.073 176 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 176 R C 2.238 178.536 176.300 -0.004 0.000 1.134 176 R CA 1.740 57.835 56.100 -0.008 0.000 0.952 176 R CB -0.159 30.131 30.300 -0.016 0.000 0.850 176 R HN 0.861 nan 8.270 nan 0.000 0.433 177 E N 0.985 121.173 120.200 -0.020 0.000 2.401 177 E HA -0.146 4.203 4.350 -0.001 0.000 0.199 177 E C 0.383 176.988 176.600 0.009 0.000 1.023 177 E CA 0.600 56.991 56.400 -0.014 0.000 0.859 177 E CB -0.222 29.453 29.700 -0.041 0.000 0.780 177 E HN 0.333 nan 8.360 nan 0.000 0.523 178 L N 1.719 122.960 121.223 0.030 0.000 2.380 178 L HA 0.191 4.531 4.340 -0.001 0.000 0.273 178 L C 0.424 177.332 176.870 0.064 0.000 1.138 178 L CA -0.442 54.439 54.840 0.068 0.000 0.832 178 L CB 0.865 42.983 42.059 0.099 0.000 1.124 178 L HN 0.048 nan 8.230 nan 0.000 0.454 179 A N 6.496 129.361 122.820 0.074 0.000 2.515 179 A HA 0.267 4.586 4.320 -0.001 0.000 0.263 179 A C -2.140 175.477 177.584 0.056 0.000 1.096 179 A CA -1.016 51.055 52.037 0.056 0.000 0.769 179 A CB -0.699 18.334 19.000 0.055 0.000 1.040 179 A HN 0.450 nan 8.150 nan 0.000 0.505 180 P HA 0.090 nan 4.420 nan 0.000 0.259 180 P C 1.171 178.472 177.300 0.002 0.000 1.163 180 P CA 2.174 65.292 63.100 0.030 0.000 0.760 180 P CB 0.337 32.041 31.700 0.005 0.000 0.762 181 G N 2.181 111.003 108.800 0.038 0.000 2.184 181 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.264 181 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.264 181 G C 0.323 175.247 174.900 0.040 0.000 0.975 181 G CA 0.313 45.375 45.100 -0.062 0.000 0.642 181 G HN 0.789 nan 8.290 nan 0.000 0.536 182 S N 0.961 116.710 115.700 0.081 0.000 2.584 182 S HA 0.727 5.196 4.470 -0.001 0.000 0.273 182 S C -1.671 173.020 174.600 0.152 0.000 1.311 182 S CA -0.900 57.352 58.200 0.088 0.000 1.034 182 S CB 2.301 65.551 63.200 0.084 0.000 0.939 182 S HN 0.335 nan 8.310 nan 0.000 0.513 183 P HA 0.483 nan 4.420 nan 0.000 0.276 183 P C -0.936 176.566 177.300 0.337 0.000 1.244 183 P CA -0.623 62.606 63.100 0.215 0.000 0.801 183 P CB 0.458 32.270 31.700 0.186 0.000 1.006 184 I N 0.629 121.375 120.570 0.293 0.000 2.433 184 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 184 I C -0.010 176.236 176.117 0.215 0.000 1.001 184 I CA -1.007 60.470 61.300 0.294 0.000 1.119 184 I CB 1.927 40.067 38.000 0.233 0.000 1.289 184 I HN 0.307 nan 8.210 nan 0.000 0.438 185 A N 4.386 127.284 122.820 0.129 0.000 2.258 185 A HA 0.554 4.874 4.320 -0.001 0.000 0.316 185 A C -0.227 177.411 177.584 0.090 0.000 1.279 185 A CA -0.363 51.704 52.037 0.050 0.000 0.876 185 A CB 0.965 19.855 19.000 -0.182 0.000 1.170 185 A HN 0.595 nan 8.150 nan 0.000 0.520 186 S N 2.722 118.455 115.700 0.054 0.000 2.448 186 S HA 0.533 5.003 4.470 -0.001 0.000 0.320 186 S C -0.629 173.981 174.600 0.017 0.000 1.071 186 S CA -0.401 57.810 58.200 0.020 0.000 1.113 186 S CB 0.100 63.239 63.200 -0.102 0.000 0.972 186 S HN 0.652 nan 8.310 nan 0.000 0.465 187 V N 5.081 125.048 119.914 0.088 0.000 2.384 187 V HA 0.538 4.657 4.120 -0.001 0.000 0.287 187 V C -0.017 176.062 176.094 -0.025 0.000 1.020 187 V CA -0.660 61.663 62.300 0.040 0.000 0.850 187 V CB 1.593 33.566 31.823 0.251 0.000 0.987 187 V HN 0.863 nan 8.190 nan 0.000 0.436 188 S N 4.562 120.127 115.700 -0.223 0.000 2.501 188 S HA 0.855 5.324 4.470 -0.001 0.000 0.301 188 S C -0.946 173.400 174.600 -0.424 0.000 1.096 188 S CA -0.366 57.753 58.200 -0.135 0.000 1.063 188 S CB 1.222 64.401 63.200 -0.036 0.000 1.042 188 S HN 0.467 nan 8.310 nan 0.000 0.494 189 F N 0.689 120.792 119.950 0.255 0.000 2.576 189 F HA 0.768 5.294 4.527 -0.000 0.000 0.313 189 F C 0.869 176.825 175.800 0.260 0.000 1.078 189 F CA 0.077 58.295 58.000 0.364 0.000 0.921 189 F CB 1.921 41.191 39.000 0.450 0.000 1.232 189 F HN 0.907 nan 8.300 nan 0.000 0.459 190 G N 0.945 109.860 108.800 0.192 0.000 2.475 190 G HA2 0.227 4.187 3.960 -0.001 0.000 0.223 190 G HA3 0.227 4.187 3.960 -0.001 0.000 0.223 190 G C -0.630 174.116 174.900 -0.257 0.000 1.201 190 G CA -0.490 44.309 45.100 -0.502 0.000 0.962 190 G HN 1.245 nan 8.290 nan 0.000 0.586 191 A N -0.143 122.586 122.820 -0.153 0.000 2.462 191 A HA 0.633 4.953 4.320 -0.001 0.000 0.243 191 A C 1.106 178.678 177.584 -0.020 0.000 1.076 191 A CA 1.540 53.526 52.037 -0.085 0.000 0.773 191 A CB 0.352 19.332 19.000 -0.034 0.000 1.010 191 A HN 2.322 nan 8.150 nan 0.000 0.493 192 S N 1.677 117.366 115.700 -0.018 0.000 2.549 192 S HA 0.329 4.799 4.470 -0.001 0.000 0.286 192 S C 0.021 174.619 174.600 -0.003 0.000 1.314 192 S CA -0.174 58.029 58.200 0.004 0.000 1.062 192 S CB -0.061 63.142 63.200 0.004 0.000 0.865 192 S HN 0.636 nan 8.310 nan 0.000 0.498 193 R N 2.894 123.392 120.500 -0.004 0.000 2.744 193 R HA 0.356 4.696 4.340 -0.001 0.000 0.279 193 R C -1.360 174.938 176.300 -0.004 0.000 0.977 193 R CA -0.799 55.289 56.100 -0.020 0.000 0.906 193 R CB 1.260 31.522 30.300 -0.064 0.000 1.197 193 R HN 0.664 nan 8.270 nan 0.000 0.463 194 D N 1.961 122.358 120.400 -0.006 0.000 2.351 194 D HA 0.132 4.772 4.640 -0.001 0.000 0.251 194 D C -0.534 175.794 176.300 0.045 0.000 1.137 194 D CA 0.408 54.415 54.000 0.012 0.000 0.879 194 D CB 0.615 41.411 40.800 -0.007 0.000 1.181 194 D HN 0.199 nan 8.370 nan 0.000 0.448 195 F N 2.363 122.244 119.950 -0.115 0.000 2.482 195 F HA 0.418 4.946 4.527 0.001 0.000 0.331 195 F C -0.943 174.764 175.800 -0.155 0.000 1.115 195 F CA -0.674 57.232 58.000 -0.157 0.000 0.955 195 F CB 1.293 40.170 39.000 -0.206 0.000 1.136 195 F HN 0.015 nan 8.300 nan 0.000 0.452 196 V N 6.677 126.242 119.914 -0.581 0.000 2.483 196 V HA 0.364 4.484 4.120 -0.001 0.000 0.297 196 V C -0.972 174.915 176.094 -0.344 0.000 1.027 196 V CA -0.753 61.380 62.300 -0.278 0.000 0.855 196 V CB 1.488 33.232 31.823 -0.132 0.000 0.995 196 V HN 0.551 nan 8.190 nan 0.000 0.424 197 F N 4.184 124.153 119.950 0.032 0.000 2.415 197 F HA 0.669 5.194 4.527 -0.004 0.000 0.348 197 F C 0.700 176.782 175.800 0.471 0.000 1.119 197 F CA -0.429 57.714 58.000 0.239 0.000 1.069 197 F CB 1.424 40.514 39.000 0.151 0.000 1.124 197 F HN 0.282 nan 8.300 nan 0.000 0.472 198 R N 1.763 122.670 120.500 0.679 0.000 2.561 198 R HA 0.240 4.580 4.340 -0.001 0.000 0.297 198 R C -0.675 175.717 176.300 0.154 0.000 0.969 198 R CA -1.020 55.335 56.100 0.425 0.000 0.879 198 R CB 1.656 32.055 30.300 0.166 0.000 1.178 198 R HN 0.577 nan 8.270 nan 0.000 0.445 199 H N 3.911 122.629 119.070 -0.587 0.000 2.848 199 H HA -0.033 4.515 4.556 -0.014 0.000 0.341 199 H C 0.677 175.780 175.328 -0.376 0.000 1.060 199 H CA 0.753 56.169 56.048 -1.055 0.000 1.444 199 H CB 1.176 30.194 29.762 -1.240 0.000 1.446 199 H HN 0.655 nan 8.280 nan 0.000 0.583 200 K N 3.124 123.311 120.400 -0.356 0.000 2.113 200 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 200 K C 0.482 177.126 176.600 0.073 0.000 1.047 200 K CA 2.052 58.353 56.287 0.023 0.000 0.928 200 K CB 0.179 32.745 32.500 0.109 0.000 0.716 200 K HN 0.411 nan 8.250 nan 0.000 0.446 201 D N 0.673 121.248 120.400 0.292 0.000 2.340 201 D HA -0.027 4.612 4.640 -0.001 0.000 0.220 201 D C 0.991 177.273 176.300 -0.030 0.000 1.039 201 D CA 0.927 54.977 54.000 0.083 0.000 0.866 201 D CB 0.593 41.389 40.800 -0.007 0.000 0.913 201 D HN 0.468 nan 8.370 nan 0.000 0.523 202 S N -0.218 115.458 115.700 -0.040 0.000 2.578 202 S HA 0.098 4.568 4.470 -0.001 0.000 0.231 202 S C 0.629 175.186 174.600 -0.071 0.000 0.994 202 S CA -0.755 57.398 58.200 -0.078 0.000 0.956 202 S CB 0.381 63.524 63.200 -0.094 0.000 0.870 202 S HN 0.128 nan 8.310 nan 0.000 0.494 203 R N 0.391 120.838 120.500 -0.089 0.000 2.664 203 R HA 0.816 5.156 4.340 -0.001 0.000 0.286 203 R C 0.299 176.547 176.300 -0.085 0.000 0.967 203 R CA -0.347 55.688 56.100 -0.107 0.000 0.933 203 R CB 1.071 31.258 30.300 -0.189 0.000 1.146 203 R HN 0.379 nan 8.270 nan 0.000 0.468 204 G N 1.372 110.130 108.800 -0.069 0.000 2.423 204 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.684 204 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.684 204 G C -0.156 174.721 174.900 -0.038 0.000 1.309 204 G CA -0.092 44.979 45.100 -0.048 0.000 0.950 204 G HN 0.730 nan 8.290 nan 0.000 0.587 205 K N -0.256 120.126 120.400 -0.029 0.000 2.001 205 K HA 0.133 4.453 4.320 -0.001 0.000 0.208 205 K C 1.589 178.175 176.600 -0.025 0.000 1.048 205 K CA 1.991 58.263 56.287 -0.025 0.000 0.932 205 K CB -0.250 32.238 32.500 -0.020 0.000 0.715 205 K HN 1.179 nan 8.250 nan 0.000 0.437 206 S N 2.732 118.418 115.700 -0.023 0.000 2.488 206 S HA 0.412 4.882 4.470 -0.001 0.000 0.310 206 S C -2.395 172.188 174.600 -0.028 0.000 1.093 206 S CA -1.547 56.639 58.200 -0.023 0.000 1.129 206 S CB 1.035 64.224 63.200 -0.019 0.000 0.989 206 S HN 0.173 nan 8.310 nan 0.000 0.479 207 P HA 0.319 nan 4.420 nan 0.000 0.276 207 P C 0.811 178.085 177.300 -0.043 0.000 1.244 207 P CA -0.556 62.519 63.100 -0.042 0.000 0.801 207 P CB 1.417 33.085 31.700 -0.052 0.000 1.006 208 S N 0.910 116.583 115.700 -0.044 0.000 2.419 208 S HA -0.067 4.402 4.470 -0.001 0.000 0.233 208 S C 0.567 175.127 174.600 -0.067 0.000 1.016 208 S CA 0.798 58.971 58.200 -0.046 0.000 0.974 208 S CB -0.184 62.993 63.200 -0.038 0.000 0.786 208 S HN 0.534 nan 8.310 nan 0.000 0.492 209 R N -0.838 119.608 120.500 -0.090 0.000 2.710 209 R HA 0.473 4.813 4.340 -0.001 0.000 0.270 209 R C -1.318 174.915 176.300 -0.112 0.000 1.021 209 R CA -0.787 55.245 56.100 -0.113 0.000 0.889 209 R CB 1.057 31.251 30.300 -0.176 0.000 1.243 209 R HN -0.093 nan 8.270 nan 0.000 0.464 210 R N 1.329 121.774 120.500 -0.092 0.000 2.666 210 R HA 0.300 4.639 4.340 -0.001 0.000 0.275 210 R C -0.711 175.546 176.300 -0.070 0.000 1.266 210 R CA -0.382 55.675 56.100 -0.071 0.000 1.401 210 R CB 1.140 31.415 30.300 -0.042 0.000 1.145 210 R HN 0.265 nan 8.270 nan 0.000 0.581 211 V N 2.023 121.871 119.914 -0.110 0.000 2.607 211 V HA 0.296 4.416 4.120 -0.001 0.000 0.289 211 V C 0.764 176.881 176.094 0.038 0.000 1.053 211 V CA -0.786 61.472 62.300 -0.071 0.000 0.996 211 V CB 1.535 33.236 31.823 -0.203 0.000 0.995 211 V HN 0.679 nan 8.190 nan 0.000 0.476 212 A N 4.483 127.370 122.820 0.112 0.000 2.477 212 A HA 0.427 4.746 4.320 -0.001 0.000 0.246 212 A C 0.127 177.870 177.584 0.264 0.000 1.078 212 A CA -0.136 51.989 52.037 0.147 0.000 0.770 212 A CB 0.073 19.148 19.000 0.125 0.000 1.011 212 A HN 0.688 nan 8.150 nan 0.000 0.494 213 V N 2.816 122.861 119.914 0.217 0.000 2.872 213 V HA 0.133 4.253 4.120 -0.001 0.000 0.307 213 V C 0.389 176.647 176.094 0.273 0.000 1.072 213 V CA 0.209 62.680 62.300 0.285 0.000 1.148 213 V CB 1.205 33.131 31.823 0.172 0.000 0.954 213 V HN 0.592 nan 8.190 nan 0.000 0.490 214 V N 6.139 126.247 119.914 0.323 0.000 2.409 214 V HA 0.528 4.648 4.120 -0.001 0.000 0.291 214 V C 0.001 176.225 176.094 0.217 0.000 1.020 214 V CA -0.726 61.699 62.300 0.209 0.000 0.848 214 V CB 1.620 33.492 31.823 0.081 0.000 0.990 214 V HN 0.815 nan 8.190 nan 0.000 0.430 215 R N 5.136 125.717 120.500 0.134 0.000 2.534 215 R HA 0.813 5.153 4.340 -0.001 0.000 0.301 215 R C -1.564 174.774 176.300 0.063 0.000 0.961 215 R CA -0.695 55.459 56.100 0.091 0.000 0.871 215 R CB 2.115 32.446 30.300 0.051 0.000 1.170 215 R HN 0.596 nan 8.270 nan 0.000 0.446 216 L N 3.224 124.484 121.223 0.061 0.000 2.410 216 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 216 L C -2.527 174.306 176.870 -0.061 0.000 0.983 216 L CA -2.550 52.267 54.840 -0.038 0.000 0.822 216 L CB 2.260 44.282 42.059 -0.062 0.000 1.285 216 L HN 0.327 nan 8.230 nan 0.000 0.409 217 P HA 0.284 nan 4.420 nan 0.000 0.282 217 P C -0.920 176.289 177.300 -0.153 0.000 1.262 217 P CA -0.061 62.985 63.100 -0.091 0.000 0.773 217 P CB 0.785 32.441 31.700 -0.073 0.000 0.879 218 L N 2.707 123.892 121.223 -0.063 0.000 2.255 218 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 218 L C 0.847 177.761 176.870 0.073 0.000 1.046 218 L CA -0.750 54.094 54.840 0.006 0.000 0.816 218 L CB 0.882 42.926 42.059 -0.025 0.000 1.197 218 L HN 0.373 nan 8.230 nan 0.000 0.427 219 A N 2.136 125.053 122.820 0.162 0.000 2.304 219 A HA 0.228 4.548 4.320 -0.001 0.000 0.271 219 A C -0.205 177.423 177.584 0.073 0.000 1.091 219 A CA -0.402 51.704 52.037 0.114 0.000 0.812 219 A CB 0.133 19.212 19.000 0.131 0.000 1.056 219 A HN 0.750 nan 8.150 nan 0.000 0.489 220 H N -0.105 118.941 119.070 -0.041 0.000 3.167 220 H HA 0.269 4.825 4.556 -0.001 0.000 0.306 220 H C 1.445 176.712 175.328 -0.100 0.000 0.965 220 H CA 1.512 57.520 56.048 -0.066 0.000 1.408 220 H CB 0.025 29.766 29.762 -0.036 0.000 1.406 220 H HN 1.555 nan 8.280 nan 0.000 0.576 221 G N 3.496 111.995 108.800 -0.502 0.000 2.148 221 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 221 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 221 G C 0.294 174.991 174.900 -0.339 0.000 0.981 221 G CA 0.619 45.476 45.100 -0.405 0.000 0.670 221 G HN 1.065 nan 8.290 nan 0.000 0.528 222 S N -0.953 114.532 115.700 -0.358 0.000 2.687 222 S HA 0.835 5.305 4.470 -0.001 0.000 0.283 222 S C -0.409 173.972 174.600 -0.366 0.000 1.170 222 S CA -0.502 57.453 58.200 -0.409 0.000 1.008 222 S CB 2.578 65.583 63.200 -0.325 0.000 1.026 222 S HN 1.515 nan 8.310 nan 0.000 0.541 223 L N 1.663 122.620 121.223 -0.443 0.000 2.381 223 L HA 0.750 5.089 4.340 -0.001 0.000 0.274 223 L C -1.528 175.261 176.870 -0.136 0.000 0.988 223 L CA -0.865 53.835 54.840 -0.233 0.000 0.824 223 L CB 1.644 43.582 42.059 -0.202 0.000 1.263 223 L HN 0.814 nan 8.230 nan 0.000 0.410 224 L N 5.983 127.207 121.223 0.002 0.000 2.319 224 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 224 L C -1.046 175.884 176.870 0.099 0.000 1.005 224 L CA -0.285 54.614 54.840 0.098 0.000 0.828 224 L CB 1.395 43.444 42.059 -0.016 0.000 1.227 224 L HN 0.602 nan 8.230 nan 0.000 0.415 225 M N 6.285 125.986 119.600 0.169 0.000 2.108 225 M HA 0.376 4.855 4.480 -0.001 0.000 0.354 225 M C -0.715 175.655 176.300 0.118 0.000 1.229 225 M CA 0.010 55.395 55.300 0.141 0.000 1.081 225 M CB 1.228 33.891 32.600 0.105 0.000 1.606 225 M HN 0.606 nan 8.290 nan 0.000 0.467 226 M N 4.200 123.876 119.600 0.127 0.000 2.055 226 M HA 0.300 4.779 4.480 -0.001 0.000 0.346 226 M C -0.364 176.007 176.300 0.119 0.000 1.074 226 M CA -0.373 55.005 55.300 0.131 0.000 1.009 226 M CB 0.533 33.236 32.600 0.172 0.000 1.423 226 M HN 0.442 nan 8.290 nan 0.000 0.410 227 N N 0.860 119.606 118.700 0.075 0.000 2.492 227 N HA 0.196 4.936 4.740 -0.001 0.000 0.289 227 N C -0.574 174.990 175.510 0.090 0.000 1.133 227 N CA -0.540 52.559 53.050 0.083 0.000 0.961 227 N CB 0.764 39.278 38.487 0.044 0.000 1.186 227 N HN 0.560 nan 8.380 nan 0.000 0.493 228 H N 1.757 120.845 119.070 0.029 0.000 3.064 228 H HA 0.022 4.579 4.556 0.001 0.000 0.329 228 H C -1.523 173.816 175.328 0.019 0.000 1.020 228 H CA -0.379 55.682 56.048 0.020 0.000 1.402 228 H CB 0.756 30.526 29.762 0.014 0.000 1.379 228 H HN 0.379 nan 8.280 nan 0.000 0.594 229 P HA 0.087 nan 4.420 nan 0.000 0.266 229 P C 0.706 177.835 177.300 -0.285 0.000 1.561 229 P CA -0.063 62.609 63.100 -0.713 0.000 1.089 229 P CB 0.420 31.760 31.700 -0.599 0.000 1.534 230 T N 0.776 115.272 114.554 -0.097 0.000 2.649 230 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 230 T C 1.480 176.234 174.700 0.089 0.000 1.036 230 T CA 2.169 64.266 62.100 -0.005 0.000 1.157 230 T CB -0.760 68.078 68.868 -0.050 0.000 0.861 230 T HN 0.334 nan 8.240 nan 0.000 0.445 231 N N -0.061 118.658 118.700 0.032 0.000 2.461 231 N HA 0.024 4.763 4.740 -0.001 0.000 0.188 231 N C 1.910 177.379 175.510 -0.069 0.000 1.134 231 N CA 0.822 53.909 53.050 0.061 0.000 0.878 231 N CB 0.146 38.700 38.487 0.112 0.000 0.972 231 N HN 0.532 nan 8.380 nan 0.000 0.456 232 T N -2.291 112.135 114.554 -0.213 0.000 3.009 232 T HA -0.001 4.349 4.350 -0.001 0.000 0.258 232 T C 1.284 175.802 174.700 -0.304 0.000 1.063 232 T CA 0.811 62.717 62.100 -0.324 0.000 1.139 232 T CB 0.012 68.588 68.868 -0.488 0.000 0.890 232 T HN 0.182 nan 8.240 nan 0.000 0.471 233 H N -1.494 117.541 119.070 -0.059 0.000 2.639 233 H HA 0.319 4.873 4.556 -0.003 0.000 0.267 233 H C -0.557 174.490 175.328 -0.469 0.000 0.958 233 H CA -0.319 55.564 56.048 -0.275 0.000 1.221 233 H CB 0.173 29.784 29.762 -0.251 0.000 1.446 233 H HN 0.414 nan 8.280 nan 0.000 0.512 234 W N 0.719 121.994 121.300 -0.042 0.000 2.587 234 W HA 0.393 5.069 4.660 0.026 0.000 0.324 234 W C -0.676 175.929 176.519 0.143 0.000 1.040 234 W CA -0.858 56.550 57.345 0.104 0.000 1.222 234 W CB 0.607 30.157 29.460 0.151 0.000 1.381 234 W HN -0.125 nan 8.180 nan 0.000 0.483 235 Y N 3.481 123.916 120.300 0.225 0.000 2.307 235 Y HA 0.293 4.841 4.550 -0.005 0.000 0.324 235 Y C 1.134 177.086 175.900 0.085 0.000 1.238 235 Y CA -0.254 57.875 58.100 0.048 0.000 1.280 235 Y CB 0.969 39.414 38.460 -0.025 0.000 1.248 235 Y HN 0.361 nan 8.280 nan 0.000 0.508 236 H N -0.990 118.046 119.070 -0.057 0.000 2.894 236 H HA 0.841 5.397 4.556 0.000 0.000 0.368 236 H C -1.319 173.762 175.328 -0.411 0.000 1.181 236 H CA -1.115 54.690 56.048 -0.405 0.000 1.146 236 H CB 1.848 31.136 29.762 -0.790 0.000 1.839 236 H HN 0.593 nan 8.280 nan 0.000 0.557 237 S N 0.671 116.121 115.700 -0.416 0.000 2.615 237 S HA 0.466 4.935 4.470 -0.001 0.000 0.269 237 S C -1.568 172.882 174.600 -0.250 0.000 1.161 237 S CA -1.055 57.040 58.200 -0.175 0.000 0.817 237 S CB 2.104 65.268 63.200 -0.060 0.000 1.131 237 S HN 0.525 nan 8.310 nan 0.000 0.467 238 L N 2.271 123.462 121.223 -0.052 0.000 2.401 238 L HA 0.565 4.905 4.340 -0.001 0.000 0.263 238 L C -2.588 174.275 176.870 -0.011 0.000 1.004 238 L CA -1.679 53.117 54.840 -0.073 0.000 0.881 238 L CB 1.663 43.630 42.059 -0.153 0.000 1.219 238 L HN 0.541 nan 8.230 nan 0.000 0.441 239 P HA 0.077 nan 4.420 nan 0.000 0.274 239 P C -0.193 177.095 177.300 -0.018 0.000 1.237 239 P CA -0.188 62.898 63.100 -0.024 0.000 0.793 239 P CB 1.050 32.722 31.700 -0.047 0.000 0.977 240 V N 3.792 123.668 119.914 -0.063 0.000 2.644 240 V HA -0.058 4.061 4.120 -0.001 0.000 0.305 240 V C 1.213 177.290 176.094 -0.029 0.000 1.053 240 V CA 0.856 63.127 62.300 -0.050 0.000 1.186 240 V CB -0.835 30.905 31.823 -0.138 0.000 0.895 240 V HN 0.478 nan 8.190 nan 0.000 0.490 241 R N 4.497 124.995 120.500 -0.003 0.000 2.487 241 R HA 0.283 4.623 4.340 -0.001 0.000 0.288 241 R C 0.678 176.982 176.300 0.007 0.000 1.394 241 R CA -0.667 55.430 56.100 -0.004 0.000 1.155 241 R CB 1.299 31.596 30.300 -0.005 0.000 1.156 241 R HN 0.572 nan 8.270 nan 0.000 0.553 242 K N 1.229 121.630 120.400 0.001 0.000 2.209 242 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 242 K C 0.871 177.477 176.600 0.011 0.000 1.048 242 K CA 1.172 57.464 56.287 0.008 0.000 0.940 242 K CB 0.396 32.897 32.500 0.001 0.000 0.729 242 K HN 0.323 nan 8.250 nan 0.000 0.451 243 K N 0.678 121.081 120.400 0.006 0.000 2.459 243 K HA 0.057 4.377 4.320 -0.001 0.000 0.193 243 K C 0.270 176.874 176.600 0.007 0.000 1.030 243 K CA 0.064 56.354 56.287 0.005 0.000 1.026 243 K CB 0.435 32.935 32.500 0.000 0.000 0.809 243 K HN -0.147 nan 8.250 nan 0.000 0.504 244 V N 2.618 122.539 119.914 0.011 0.000 2.408 244 V HA 0.064 4.184 4.120 -0.001 0.000 0.267 244 V C 1.057 177.165 176.094 0.023 0.000 1.047 244 V CA 0.105 62.413 62.300 0.013 0.000 0.937 244 V CB 1.007 32.839 31.823 0.014 0.000 0.999 244 V HN 0.221 nan 8.190 nan 0.000 0.472 245 L N 3.916 125.150 121.223 0.018 0.000 2.590 245 L HA 0.430 4.770 4.340 -0.001 0.000 0.227 245 L C 1.118 178.007 176.870 0.031 0.000 1.099 245 L CA 0.304 55.159 54.840 0.024 0.000 0.872 245 L CB 0.174 42.242 42.059 0.016 0.000 1.088 245 L HN 0.696 nan 8.230 nan 0.000 0.479 246 A N 0.642 123.476 122.820 0.023 0.000 2.281 246 A HA 0.723 5.043 4.320 -0.001 0.000 0.329 246 A C -2.467 175.154 177.584 0.061 0.000 1.122 246 A CA -1.464 50.589 52.037 0.027 0.000 0.850 246 A CB 0.418 19.406 19.000 -0.022 0.000 1.207 246 A HN -0.174 nan 8.150 nan 0.000 0.495 247 P HA 0.400 nan 4.420 nan 0.000 0.277 247 P C -0.919 176.508 177.300 0.212 0.000 1.240 247 P CA -0.328 62.885 63.100 0.188 0.000 0.798 247 P CB 0.903 32.763 31.700 0.267 0.000 0.979 248 R N 1.111 121.785 120.500 0.289 0.000 2.628 248 R HA 0.564 4.904 4.340 -0.001 0.000 0.288 248 R C -1.773 174.793 176.300 0.444 0.000 0.980 248 R CA -0.817 55.482 56.100 0.332 0.000 0.891 248 R CB 1.658 32.109 30.300 0.251 0.000 1.188 248 R HN 0.217 nan 8.270 nan 0.000 0.450 249 V N 3.707 123.921 119.914 0.499 0.000 2.448 249 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 249 V C -0.635 175.715 176.094 0.427 0.000 1.025 249 V CA -0.865 61.699 62.300 0.440 0.000 0.859 249 V CB 1.546 33.622 31.823 0.422 0.000 0.988 249 V HN 0.805 nan 8.190 nan 0.000 0.431 250 N N 4.025 122.945 118.700 0.366 0.000 2.342 250 N HA 0.700 5.439 4.740 -0.001 0.000 0.293 250 N C -1.456 174.168 175.510 0.190 0.000 1.026 250 N CA -0.458 52.765 53.050 0.289 0.000 0.857 250 N CB 1.503 40.181 38.487 0.318 0.000 1.256 250 N HN 0.507 nan 8.380 nan 0.000 0.484 251 L N 2.156 123.460 121.223 0.134 0.000 2.313 251 L HA 0.478 4.817 4.340 -0.001 0.000 0.283 251 L C -0.117 176.682 176.870 -0.118 0.000 1.013 251 L CA -0.676 54.122 54.840 -0.069 0.000 0.816 251 L CB 1.744 43.732 42.059 -0.118 0.000 1.236 251 L HN 0.626 nan 8.230 nan 0.000 0.419 252 T N -0.428 114.016 114.554 -0.183 0.000 2.821 252 T HA 0.615 4.964 4.350 -0.001 0.000 0.307 252 T C -0.318 174.291 174.700 -0.152 0.000 1.034 252 T CA -0.430 61.629 62.100 -0.069 0.000 0.953 252 T CB -0.078 68.830 68.868 0.067 0.000 0.968 252 T HN 0.058 nan 8.240 nan 0.000 0.462 253 F N 2.479 122.383 119.950 -0.078 0.000 2.384 253 F HA 0.659 5.186 4.527 -0.001 0.000 0.338 253 F C 1.181 177.026 175.800 0.076 0.000 1.103 253 F CA -0.706 57.221 58.000 -0.122 0.000 1.157 253 F CB 1.188 39.793 39.000 -0.658 0.000 1.167 253 F HN 0.405 nan 8.300 nan 0.000 0.529 254 R N 0.853 121.705 120.500 0.587 0.000 2.774 254 R HA 0.469 4.809 4.340 -0.001 0.000 0.272 254 R C -1.468 175.213 176.300 0.634 0.000 1.000 254 R CA -1.402 55.062 56.100 0.606 0.000 0.906 254 R CB 1.706 32.272 30.300 0.445 0.000 1.227 254 R HN 0.232 nan 8.270 nan 0.000 0.468 255 K N 2.416 123.077 120.400 0.434 0.000 2.292 255 K HA 0.349 4.669 4.320 -0.001 0.000 0.270 255 K C -0.814 175.901 176.600 0.191 0.000 1.062 255 K CA -0.230 56.223 56.287 0.277 0.000 0.916 255 K CB 0.458 33.041 32.500 0.138 0.000 1.166 255 K HN 0.416 nan 8.250 nan 0.000 0.458 256 I N 5.002 125.674 120.570 0.170 0.000 2.566 256 I HA 0.306 4.476 4.170 -0.001 0.000 0.303 256 I C 0.151 176.308 176.117 0.067 0.000 0.983 256 I CA -0.988 60.350 61.300 0.062 0.000 1.235 256 I CB 1.314 39.266 38.000 -0.079 0.000 1.386 256 I HN 0.524 nan 8.210 nan 0.000 0.494 257 L N 5.031 126.277 121.223 0.038 0.000 2.292 257 L HA 0.354 4.694 4.340 -0.001 0.000 0.284 257 L C 0.345 177.237 176.870 0.036 0.000 1.065 257 L CA -0.447 54.417 54.840 0.039 0.000 0.806 257 L CB 1.408 43.484 42.059 0.028 0.000 1.175 257 L HN 0.415 nan 8.230 nan 0.000 0.431 258 L N 0.000 121.252 121.223 0.048 0.000 2.949 258 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 258 L CA 0.000 54.870 54.840 0.050 0.000 0.813 258 L CB 0.000 42.094 42.059 0.059 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502