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 1gqw_1_B DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD XXRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYXXXXXEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.609 176.600 0.016 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.711 29.700 0.018 0.000 0.812 4 R N 1.442 121.950 120.500 0.013 0.000 2.643 4 R HA 0.328 4.668 4.340 0.000 0.000 0.270 4 R C -0.146 176.166 176.300 0.019 0.000 1.061 4 R CA -0.162 55.946 56.100 0.014 0.000 1.107 4 R CB 0.486 30.794 30.300 0.012 0.000 0.999 4 R HN 0.415 nan 8.270 nan 0.000 0.460 5 L N 1.215 122.451 121.223 0.021 0.000 2.343 5 L HA 0.226 4.566 4.340 0.000 0.000 0.275 5 L C 0.339 177.226 176.870 0.028 0.000 1.056 5 L CA -0.484 54.372 54.840 0.026 0.000 0.804 5 L CB 1.774 43.849 42.059 0.027 0.000 1.203 5 L HN 0.683 nan 8.230 nan 0.000 0.440 6 S N 3.017 118.735 115.700 0.030 0.000 2.400 6 S HA 0.544 5.014 4.470 0.000 0.000 0.295 6 S C -0.469 174.149 174.600 0.030 0.000 1.113 6 S CA -0.604 57.614 58.200 0.030 0.000 1.064 6 S CB -0.150 63.069 63.200 0.032 0.000 0.990 6 S HN 0.402 nan 8.310 nan 0.000 0.502 7 I N 3.555 124.144 120.570 0.030 0.000 2.355 7 I HA 0.286 4.456 4.170 0.000 0.000 0.288 7 I C -0.357 175.763 176.117 0.005 0.000 0.999 7 I CA -0.463 60.852 61.300 0.025 0.000 1.163 7 I CB 1.896 39.933 38.000 0.061 0.000 1.316 7 I HN 0.536 nan 8.210 nan 0.000 0.454 8 T N 7.070 121.613 114.554 -0.018 0.000 2.809 8 T HA 0.335 4.685 4.350 0.000 0.000 0.296 8 T C -2.519 172.124 174.700 -0.095 0.000 1.015 8 T CA -1.482 60.601 62.100 -0.028 0.000 0.954 8 T CB 1.133 70.005 68.868 0.007 0.000 0.950 8 T HN 0.339 nan 8.240 nan 0.000 0.450 9 P HA 0.199 nan 4.420 nan 0.000 0.271 9 P C 0.406 177.637 177.300 -0.114 0.000 1.220 9 P CA -0.346 62.593 63.100 -0.268 0.000 0.768 9 P CB 1.081 32.664 31.700 -0.195 0.000 0.848 10 L N 1.665 122.839 121.223 -0.083 0.000 2.554 10 L HA 0.274 4.614 4.340 0.000 0.000 0.226 10 L C 1.336 178.202 176.870 -0.007 0.000 1.137 10 L CA 0.533 55.373 54.840 0.001 0.000 0.863 10 L CB -0.365 41.743 42.059 0.082 0.000 0.985 10 L HN 0.588 nan 8.230 nan 0.000 0.451 11 G N -1.214 107.568 108.800 -0.029 0.000 2.451 11 G HA2 0.247 4.207 3.960 0.000 0.000 0.292 11 G HA3 0.247 4.207 3.960 0.000 0.000 0.292 11 G C -2.449 172.396 174.900 -0.091 0.000 1.427 11 G CA -0.349 44.715 45.100 -0.061 0.000 0.792 11 G HN -0.306 nan 8.290 nan 0.000 0.498 12 P HA -0.013 nan 4.420 nan 0.000 0.220 12 P C 0.030 177.262 177.300 -0.114 0.000 1.148 12 P CA 1.340 64.271 63.100 -0.282 0.000 0.803 12 P CB 0.151 31.502 31.700 -0.582 0.000 0.782 13 Y N -0.881 119.486 120.300 0.112 0.000 3.211 13 Y HA 0.347 4.897 4.550 0.000 0.000 0.345 13 Y C 1.512 177.499 175.900 0.144 0.000 1.334 13 Y CA -2.693 55.482 58.100 0.125 0.000 0.933 13 Y CB -1.254 37.283 38.460 0.129 0.000 1.250 13 Y HN -0.318 nan 8.280 nan 0.000 0.831 14 I N 1.129 121.907 120.570 0.345 0.000 3.173 14 I HA 0.159 4.329 4.170 0.000 0.000 0.323 14 I C 0.402 176.635 176.117 0.193 0.000 1.194 14 I CA 1.841 63.288 61.300 0.245 0.000 1.464 14 I CB -0.359 37.787 38.000 0.245 0.000 1.295 14 I HN 0.750 nan 8.210 nan 0.000 0.556 15 G N 4.095 112.981 108.800 0.144 0.000 2.788 15 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 15 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 15 G C -0.963 173.892 174.900 -0.074 0.000 1.147 15 G CA -0.360 44.794 45.100 0.090 0.000 0.755 15 G HN 1.880 nan 8.290 nan 0.000 0.634 16 A N 1.344 124.123 122.820 -0.068 0.000 2.549 16 A HA 0.857 5.178 4.320 0.000 0.000 0.291 16 A C -0.738 176.833 177.584 -0.022 0.000 1.034 16 A CA 0.378 52.308 52.037 -0.178 0.000 0.655 16 A CB 1.412 20.077 19.000 -0.558 0.000 1.299 16 A HN 1.508 nan 8.150 nan 0.000 0.427 17 Q N 0.373 120.173 119.800 0.001 0.000 2.375 17 Q HA 0.797 5.137 4.340 0.000 0.000 0.271 17 Q C -1.332 174.683 176.000 0.025 0.000 1.074 17 Q CA -0.665 55.171 55.803 0.056 0.000 0.808 17 Q CB 1.620 30.459 28.738 0.168 0.000 1.327 17 Q HN 0.732 nan 8.270 nan 0.000 0.441 18 I N -0.195 120.391 120.570 0.026 0.000 3.145 18 I HA 0.544 4.715 4.170 0.000 0.000 0.313 18 I C -0.691 175.455 176.117 0.049 0.000 1.122 18 I CA -1.115 60.202 61.300 0.029 0.000 0.987 18 I CB 2.553 40.559 38.000 0.010 0.000 1.236 18 I HN 0.400 nan 8.210 nan 0.000 0.453 19 S N 1.118 116.846 115.700 0.046 0.000 2.524 19 S HA 0.556 5.026 4.470 0.000 0.000 0.227 19 S C 0.149 174.777 174.600 0.046 0.000 1.304 19 S CA -0.605 57.626 58.200 0.052 0.000 1.185 19 S CB 1.338 64.569 63.200 0.050 0.000 1.104 19 S HN 0.977 nan 8.310 nan 0.000 0.475 20 G N 1.632 110.461 108.800 0.050 0.000 2.930 20 G HA2 0.682 4.642 3.960 0.000 0.000 0.209 20 G HA3 0.682 4.642 3.960 0.000 0.000 0.209 20 G C 0.271 175.202 174.900 0.052 0.000 2.018 20 G CA 0.040 45.169 45.100 0.049 0.000 0.751 20 G HN 1.086 nan 8.290 nan 0.000 0.770 21 A N -0.446 122.409 122.820 0.059 0.000 2.372 21 A HA 0.328 4.648 4.320 0.000 0.000 0.212 21 A C -0.194 177.428 177.584 0.063 0.000 2.259 21 A CA 0.170 52.241 52.037 0.058 0.000 1.442 21 A CB -0.658 18.372 19.000 0.049 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.515 26 P HA 0.286 nan 4.420 nan 0.000 0.268 26 P C -0.406 176.924 177.300 0.049 0.000 1.208 26 P CA -0.332 62.794 63.100 0.043 0.000 0.777 26 P CB 0.660 32.371 31.700 0.018 0.000 0.875 27 L N 1.446 122.709 121.223 0.068 0.000 2.350 27 L HA 0.164 4.504 4.340 0.000 0.000 0.275 27 L C 1.150 178.053 176.870 0.055 0.000 1.099 27 L CA -0.605 54.286 54.840 0.085 0.000 0.808 27 L CB 0.926 43.083 42.059 0.164 0.000 1.149 27 L HN 0.479 nan 8.230 nan 0.000 0.442 28 S N 0.160 115.891 115.700 0.052 0.000 2.429 28 S HA 0.042 4.512 4.470 0.000 0.000 0.292 28 S C 0.567 175.193 174.600 0.043 0.000 1.183 28 S CA -0.739 57.480 58.200 0.031 0.000 1.088 28 S CB 0.567 63.783 63.200 0.027 0.000 1.018 28 S HN 0.687 nan 8.310 nan 0.000 0.511 29 D N 3.447 123.854 120.400 0.011 0.000 4.742 29 D HA -0.374 4.266 4.640 0.000 0.000 0.284 29 D C 1.798 178.140 176.300 0.070 0.000 1.470 29 D CA 2.326 56.332 54.000 0.010 0.000 0.932 29 D CB -0.422 40.360 40.800 -0.030 0.000 0.901 29 D HN 0.774 nan 8.370 nan 0.000 0.689 30 N N 0.399 119.123 118.700 0.039 0.000 2.137 30 N HA -0.248 4.492 4.740 0.000 0.000 0.190 30 N C 1.569 177.110 175.510 0.050 0.000 1.017 30 N CA 1.700 54.770 53.050 0.034 0.000 0.859 30 N CB -0.057 38.439 38.487 0.015 0.000 1.002 30 N HN 0.469 nan 8.380 nan 0.000 0.428 31 Q N -0.706 119.136 119.800 0.070 0.000 2.008 31 Q HA -0.078 4.262 4.340 0.000 0.000 0.196 31 Q C 1.919 177.973 176.000 0.090 0.000 0.973 31 Q CA 1.048 56.892 55.803 0.067 0.000 0.826 31 Q CB -0.360 28.419 28.738 0.068 0.000 0.894 31 Q HN 0.375 nan 8.270 nan 0.000 0.439 32 F N 2.342 122.282 119.950 -0.018 0.000 2.225 32 F HA -0.263 4.264 4.527 0.000 0.000 0.302 32 F C 1.944 177.740 175.800 -0.007 0.000 1.068 32 F CA 1.292 59.265 58.000 -0.045 0.000 1.327 32 F CB 0.139 39.064 39.000 -0.125 0.000 1.043 32 F HN 0.043 nan 8.300 nan 0.000 0.506 33 E N 0.161 120.465 120.200 0.175 0.000 2.107 33 E HA -0.174 4.176 4.350 0.000 0.000 0.191 33 E C 2.196 178.857 176.600 0.101 0.000 0.982 33 E CA 1.145 57.638 56.400 0.155 0.000 0.809 33 E CB -0.331 29.421 29.700 0.088 0.000 0.756 33 E HN 0.633 nan 8.360 nan 0.000 0.459 34 Q N 0.225 120.040 119.800 0.025 0.000 2.079 34 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 34 Q C 2.315 178.331 176.000 0.027 0.000 0.974 34 Q CA 0.890 56.701 55.803 0.013 0.000 0.840 34 Q CB -0.158 28.583 28.738 0.005 0.000 0.898 34 Q HN 0.121 nan 8.270 nan 0.000 0.430 35 L N -0.134 121.068 121.223 -0.036 0.000 2.017 35 L HA -0.217 4.123 4.340 0.000 0.000 0.208 35 L C 2.233 179.056 176.870 -0.078 0.000 1.073 35 L CA 1.793 56.588 54.840 -0.074 0.000 0.745 35 L CB -0.770 41.205 42.059 -0.140 0.000 0.894 35 L HN 0.180 nan 8.230 nan 0.000 0.432 36 Y N 0.049 120.158 120.300 -0.319 0.000 2.053 36 Y HA -0.333 4.217 4.550 0.000 0.000 0.277 36 Y C 2.715 178.566 175.900 -0.082 0.000 1.159 36 Y CA 2.400 60.360 58.100 -0.233 0.000 1.125 36 Y CB -0.639 37.631 38.460 -0.316 0.000 0.969 36 Y HN 0.381 nan 8.280 nan 0.000 0.492 37 H N -0.781 118.252 119.070 -0.062 0.000 2.518 37 H HA -0.073 4.483 4.556 0.000 0.000 0.289 37 H C 2.079 177.300 175.328 -0.178 0.000 1.051 37 H CA 0.647 56.618 56.048 -0.128 0.000 1.280 37 H CB -0.010 29.740 29.762 -0.020 0.000 1.380 37 H HN 0.533 nan 8.280 nan 0.000 0.566 38 A N 0.546 123.345 122.820 -0.036 0.000 1.861 38 A HA -0.036 4.284 4.320 0.000 0.000 0.212 38 A C 2.446 179.973 177.584 -0.096 0.000 1.199 38 A CA 0.625 52.641 52.037 -0.034 0.000 0.613 38 A CB -0.566 18.453 19.000 0.030 0.000 0.846 38 A HN 0.177 nan 8.150 nan 0.000 0.446 39 V N -0.104 119.725 119.914 -0.141 0.000 3.383 39 V HA -0.111 4.009 4.120 0.000 0.000 0.272 39 V C 1.989 177.943 176.094 -0.233 0.000 1.181 39 V CA 1.394 63.588 62.300 -0.177 0.000 1.171 39 V CB -0.434 31.285 31.823 -0.174 0.000 0.800 39 V HN 0.462 nan 8.190 nan 0.000 0.515 40 L N -0.906 120.135 121.223 -0.304 0.000 2.445 40 L HA 0.249 4.589 4.340 0.000 0.000 0.207 40 L C 2.353 179.070 176.870 -0.256 0.000 1.053 40 L CA 1.187 55.832 54.840 -0.325 0.000 0.841 40 L CB -0.337 41.411 42.059 -0.518 0.000 1.074 40 L HN 0.096 nan 8.230 nan 0.000 0.479 41 R N -1.146 119.162 120.500 -0.320 0.000 2.092 41 R HA -0.044 4.296 4.340 0.000 0.000 0.231 41 R C -0.195 175.832 176.300 -0.456 0.000 1.119 41 R CA 0.872 56.719 56.100 -0.421 0.000 0.970 41 R CB -0.090 29.854 30.300 -0.594 0.000 0.864 41 R HN 0.382 nan 8.270 nan 0.000 0.440 42 H N -0.988 118.058 119.070 -0.040 0.000 2.524 42 H HA 0.181 4.737 4.556 0.000 0.000 0.353 42 H C 0.062 175.358 175.328 -0.054 0.000 1.136 42 H CA -0.886 55.148 56.048 -0.023 0.000 1.193 42 H CB 2.011 31.750 29.762 -0.038 0.000 1.558 42 H HN -0.072 nan 8.280 nan 0.000 0.515 43 Q N 0.875 120.720 119.800 0.076 0.000 2.311 43 Q HA 0.083 4.423 4.340 0.000 0.000 0.203 43 Q C -0.185 175.774 176.000 -0.068 0.000 0.954 43 Q CA 0.540 56.362 55.803 0.032 0.000 0.885 43 Q CB 0.639 29.439 28.738 0.103 0.000 0.963 43 Q HN 0.375 nan 8.270 nan 0.000 0.471 44 V N -0.212 119.594 119.914 -0.181 0.000 2.876 44 V HA 0.697 4.817 4.120 0.000 0.000 0.312 44 V C -0.676 175.054 176.094 -0.607 0.000 1.085 44 V CA -1.230 60.749 62.300 -0.535 0.000 0.945 44 V CB 2.111 33.346 31.823 -0.980 0.000 1.017 44 V HN -0.054 nan 8.190 nan 0.000 0.428 45 V N -0.204 119.187 119.914 -0.872 0.000 2.925 45 V HA 0.814 4.934 4.120 0.000 0.000 0.311 45 V C -1.469 173.927 176.094 -1.164 0.000 1.104 45 V CA -0.696 61.160 62.300 -0.739 0.000 0.954 45 V CB 1.968 33.586 31.823 -0.342 0.000 1.022 45 V HN 0.608 nan 8.190 nan 0.000 0.427 46 F N 3.285 122.932 119.950 -0.506 0.000 2.540 46 F HA 0.828 5.355 4.527 0.000 0.000 0.317 46 F C -0.266 175.326 175.800 -0.348 0.000 1.104 46 F CA -0.782 56.790 58.000 -0.713 0.000 0.913 46 F CB 2.116 40.069 39.000 -1.745 0.000 1.170 46 F HN 0.374 nan 8.300 nan 0.000 0.450 47 L N 4.041 125.251 121.223 -0.022 0.000 2.386 47 L HA 0.664 5.004 4.340 0.000 0.000 0.271 47 L C -0.531 176.451 176.870 0.187 0.000 0.993 47 L CA -0.942 53.947 54.840 0.082 0.000 0.819 47 L CB 2.376 44.468 42.059 0.056 0.000 1.294 47 L HN 0.637 nan 8.230 nan 0.000 0.414 48 R N 1.273 121.899 120.500 0.211 0.000 2.828 48 R HA 0.439 4.779 4.340 0.000 0.000 0.264 48 R C -1.024 175.374 176.300 0.163 0.000 1.022 48 R CA -0.993 55.250 56.100 0.239 0.000 1.021 48 R CB 1.138 31.596 30.300 0.263 0.000 1.163 48 R HN 0.593 nan 8.270 nan 0.000 0.494 49 D N 1.761 122.251 120.400 0.150 0.000 2.828 49 D HA -0.117 4.524 4.640 0.000 0.000 0.241 49 D C -0.808 175.553 176.300 0.100 0.000 1.142 49 D CA 1.017 55.083 54.000 0.110 0.000 0.755 49 D CB -0.401 40.454 40.800 0.091 0.000 1.014 49 D HN 0.452 nan 8.370 nan 0.000 0.420 50 Q N -0.641 119.224 119.800 0.108 0.000 3.090 50 Q HA 0.474 4.814 4.340 0.000 0.000 0.241 50 Q C -0.182 175.873 176.000 0.091 0.000 0.958 50 Q CA -0.426 55.435 55.803 0.097 0.000 0.715 50 Q CB 1.449 30.251 28.738 0.106 0.000 1.298 50 Q HN 0.337 nan 8.270 nan 0.000 0.468 51 A N 3.550 126.416 122.820 0.076 0.000 3.037 51 A HA 0.364 4.684 4.320 0.000 0.000 0.272 51 A C 0.694 178.320 177.584 0.070 0.000 1.723 51 A CA -0.290 51.788 52.037 0.068 0.000 1.413 51 A CB -0.975 18.058 19.000 0.056 0.000 1.112 51 A HN 0.703 nan 8.150 nan 0.000 0.606 52 I N -0.999 119.620 120.570 0.081 0.000 3.156 52 I HA 0.688 4.858 4.170 0.000 0.000 0.306 52 I C 0.517 176.691 176.117 0.094 0.000 1.048 52 I CA -0.512 60.838 61.300 0.084 0.000 1.207 52 I CB 1.176 39.231 38.000 0.092 0.000 1.456 52 I HN 0.324 nan 8.210 nan 0.000 0.616 53 T N -0.947 113.658 114.554 0.085 0.000 2.940 53 T HA 0.515 4.865 4.350 0.000 0.000 0.288 53 T C -2.098 172.646 174.700 0.074 0.000 1.033 53 T CA -1.892 60.259 62.100 0.084 0.000 1.033 53 T CB 1.738 70.641 68.868 0.058 0.000 1.079 53 T HN 0.417 nan 8.240 nan 0.000 0.496 54 P HA -0.124 nan 4.420 nan 0.000 0.214 54 P C 2.293 179.597 177.300 0.007 0.000 1.169 54 P CA 2.536 65.618 63.100 -0.030 0.000 0.908 54 P CB -0.337 31.294 31.700 -0.116 0.000 0.791 55 Q N 0.143 119.951 119.800 0.014 0.000 2.112 55 Q HA -0.327 4.013 4.340 0.000 0.000 0.206 55 Q C 2.198 178.219 176.000 0.036 0.000 0.987 55 Q CA 2.361 58.178 55.803 0.023 0.000 0.858 55 Q CB -1.935 26.817 28.738 0.022 0.000 0.905 55 Q HN 0.426 nan 8.270 nan 0.000 0.420 56 Q N -1.022 118.805 119.800 0.045 0.000 2.119 56 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 56 Q C 2.394 178.436 176.000 0.071 0.000 0.972 56 Q CA 1.464 57.301 55.803 0.056 0.000 0.847 56 Q CB 0.047 28.822 28.738 0.061 0.000 0.903 56 Q HN 0.848 nan 8.270 nan 0.000 0.433 57 Q N 0.452 120.296 119.800 0.073 0.000 2.020 57 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 57 Q C 2.119 178.168 176.000 0.082 0.000 0.974 57 Q CA 1.048 56.902 55.803 0.085 0.000 0.829 57 Q CB -0.024 28.765 28.738 0.086 0.000 0.894 57 Q HN 0.168 nan 8.270 nan 0.000 0.433 58 R N -0.096 120.442 120.500 0.063 0.000 2.139 58 R HA -0.199 4.142 4.340 0.000 0.000 0.243 58 R C 1.925 178.269 176.300 0.073 0.000 1.145 58 R CA 1.274 57.411 56.100 0.061 0.000 0.976 58 R CB -0.261 30.065 30.300 0.044 0.000 0.866 58 R HN 0.304 nan 8.270 nan 0.000 0.449 59 A N 1.139 124.001 122.820 0.069 0.000 1.873 59 A HA -0.156 4.164 4.320 0.000 0.000 0.215 59 A C 2.029 179.673 177.584 0.099 0.000 1.186 59 A CA 1.189 53.264 52.037 0.063 0.000 0.616 59 A CB -0.597 18.433 19.000 0.050 0.000 0.823 59 A HN 0.379 nan 8.150 nan 0.000 0.442 60 L N -0.171 121.137 121.223 0.142 0.000 2.083 60 L HA -0.046 4.294 4.340 0.000 0.000 0.209 60 L C 2.646 179.747 176.870 0.387 0.000 1.083 60 L CA 2.078 57.066 54.840 0.246 0.000 0.752 60 L CB -0.895 41.308 42.059 0.240 0.000 0.899 60 L HN 0.362 nan 8.230 nan 0.000 0.433 61 A N -1.030 121.945 122.820 0.257 0.000 1.865 61 A HA -0.301 4.019 4.320 0.000 0.000 0.217 61 A C 2.221 179.998 177.584 0.321 0.000 1.191 61 A CA 1.945 54.127 52.037 0.240 0.000 0.623 61 A CB -0.713 18.343 19.000 0.094 0.000 0.826 61 A HN 0.615 nan 8.150 nan 0.000 0.444 62 Q N -0.986 118.926 119.800 0.187 0.000 2.152 62 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 62 Q C 2.100 178.157 176.000 0.095 0.000 0.985 62 Q CA 1.274 57.148 55.803 0.118 0.000 0.863 62 Q CB -0.155 28.613 28.738 0.050 0.000 0.904 62 Q HN 0.404 nan 8.270 nan 0.000 0.422 63 R N -0.503 120.042 120.500 0.075 0.000 2.261 63 R HA -0.137 4.203 4.340 0.000 0.000 0.236 63 R C 1.434 177.611 176.300 -0.205 0.000 1.141 63 R CA 1.140 57.085 56.100 -0.258 0.000 1.001 63 R CB -0.212 29.829 30.300 -0.431 0.000 0.866 63 R HN 0.333 nan 8.270 nan 0.000 0.468 64 F N -1.339 118.720 119.950 0.182 0.000 2.453 64 F HA 0.321 4.848 4.527 0.000 0.000 0.284 64 F C 1.526 177.388 175.800 0.103 0.000 1.065 64 F CA 0.727 58.875 58.000 0.246 0.000 1.411 64 F CB 0.098 39.246 39.000 0.246 0.000 1.131 64 F HN 0.058 nan 8.300 nan 0.000 0.582 65 G N -0.705 108.250 108.800 0.258 0.000 2.342 65 G HA2 0.274 4.234 3.960 0.000 0.000 0.297 65 G HA3 0.274 4.234 3.960 0.000 0.000 0.297 65 G C -1.458 173.503 174.900 0.102 0.000 1.313 65 G CA -1.004 44.179 45.100 0.138 0.000 0.830 65 G HN -0.065 nan 8.290 nan 0.000 0.506 66 E N -0.425 119.816 120.200 0.069 0.000 2.438 66 E HA 0.290 4.640 4.350 0.000 0.000 0.261 66 E C 0.300 176.942 176.600 0.069 0.000 1.103 66 E CA 0.099 56.531 56.400 0.055 0.000 0.959 66 E CB 0.750 30.473 29.700 0.039 0.000 0.958 66 E HN 0.320 nan 8.360 nan 0.000 0.447 67 L N 0.820 122.081 121.223 0.064 0.000 2.544 67 L HA 0.416 4.756 4.340 0.000 0.000 0.256 67 L C 0.415 177.354 176.870 0.115 0.000 1.097 67 L CA -0.810 54.080 54.840 0.083 0.000 0.812 67 L CB 0.545 42.647 42.059 0.071 0.000 1.440 67 L HN 0.541 nan 8.230 nan 0.000 0.496 68 H N 0.480 119.565 119.070 0.025 0.000 2.806 68 H HA 0.490 5.046 4.556 0.000 0.000 0.367 68 H C -1.608 173.750 175.328 0.050 0.000 1.136 68 H CA -0.622 55.440 56.048 0.022 0.000 1.178 68 H CB 2.154 31.923 29.762 0.013 0.000 1.718 68 H HN 0.398 nan 8.280 nan 0.000 0.540 69 I N 4.903 125.219 120.570 -0.423 0.000 2.355 69 I HA 0.082 4.252 4.170 0.000 0.000 0.288 69 I C 0.478 176.487 176.117 -0.180 0.000 0.999 69 I CA -0.690 60.514 61.300 -0.160 0.000 1.163 69 I CB 0.953 38.860 38.000 -0.155 0.000 1.316 69 I HN 0.473 nan 8.210 nan 0.000 0.454 70 H N 9.169 128.343 119.070 0.174 0.000 3.004 70 H HA 0.089 4.646 4.556 0.000 0.000 0.316 70 H C -1.545 173.850 175.328 0.112 0.000 1.014 70 H CA -0.824 55.398 56.048 0.290 0.000 1.454 70 H CB 1.509 31.485 29.762 0.357 0.000 1.472 70 H HN 0.398 nan 8.280 nan 0.000 0.571 71 P HA -0.046 nan 4.420 nan 0.000 0.242 71 P C 0.615 177.937 177.300 0.036 0.000 1.197 71 P CA 0.446 63.508 63.100 -0.065 0.000 0.765 71 P CB 0.740 32.328 31.700 -0.187 0.000 0.936 72 V N -2.715 117.369 119.914 0.285 0.000 3.279 72 V HA 0.097 4.217 4.120 0.000 0.000 0.213 72 V C 0.641 176.985 176.094 0.416 0.000 1.335 72 V CA 0.029 62.516 62.300 0.311 0.000 1.317 72 V CB -0.790 31.156 31.823 0.206 0.000 1.209 72 V HN -0.185 nan 8.190 nan 0.000 0.525 73 Y N 3.714 124.239 120.300 0.376 0.000 2.683 73 Y HA 0.259 4.810 4.550 0.000 0.000 0.340 73 Y C -1.779 174.239 175.900 0.197 0.000 1.245 73 Y CA -2.536 55.655 58.100 0.152 0.000 1.485 73 Y CB -0.736 37.663 38.460 -0.103 0.000 1.328 73 Y HN 0.210 nan 8.280 nan 0.000 0.603 74 P HA 0.092 nan 4.420 nan 0.000 0.277 74 P C -0.619 176.824 177.300 0.238 0.000 1.240 74 P CA -0.113 63.137 63.100 0.250 0.000 0.798 74 P CB 1.082 32.860 31.700 0.130 0.000 0.979 75 H N 0.323 119.453 119.070 0.099 0.000 2.570 75 H HA 0.661 5.217 4.556 0.000 0.000 0.342 75 H C -0.186 175.154 175.328 0.021 0.000 1.245 75 H CA -1.053 55.034 56.048 0.064 0.000 1.318 75 H CB 0.280 30.078 29.762 0.060 0.000 1.694 75 H HN 0.521 nan 8.280 nan 0.000 0.592 76 A N 0.171 122.982 122.820 -0.014 0.000 2.292 76 A HA 0.383 4.703 4.320 0.000 0.000 0.265 76 A C 1.728 179.241 177.584 -0.118 0.000 1.133 76 A CA 0.518 52.481 52.037 -0.122 0.000 0.807 76 A CB -0.932 17.959 19.000 -0.182 0.000 1.102 76 A HN 1.027 nan 8.150 nan 0.000 0.502 77 E N -0.408 119.741 120.200 -0.084 0.000 2.041 77 E HA -0.115 4.235 4.350 0.000 0.000 0.227 77 E C 1.513 178.121 176.600 0.014 0.000 1.039 77 E CA 2.080 58.453 56.400 -0.046 0.000 0.904 77 E CB -1.271 28.418 29.700 -0.019 0.000 0.808 77 E HN 1.827 nan 8.360 nan 0.000 0.510 78 G N -1.095 107.729 108.800 0.040 0.000 4.547 78 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 78 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 78 G C -0.625 174.322 174.900 0.078 0.000 1.240 78 G CA 0.508 45.652 45.100 0.074 0.000 0.970 78 G HN 0.675 nan 8.290 nan 0.000 0.574 79 V N 0.365 120.344 119.914 0.108 0.000 2.516 79 V HA 0.182 4.302 4.120 0.000 0.000 0.271 79 V C -0.276 175.900 176.094 0.136 0.000 0.992 79 V CA -0.784 61.563 62.300 0.079 0.000 0.857 79 V CB 1.172 33.012 31.823 0.027 0.000 1.047 79 V HN 0.221 nan 8.190 nan 0.000 0.455 80 D N 1.502 121.955 120.400 0.088 0.000 2.348 80 D HA -0.053 4.587 4.640 0.000 0.000 0.216 80 D C 1.447 177.771 176.300 0.040 0.000 0.970 80 D CA 0.603 54.599 54.000 -0.006 0.000 0.889 80 D CB 0.422 41.084 40.800 -0.230 0.000 0.912 80 D HN 0.598 nan 8.370 nan 0.000 0.524 81 E N 0.004 120.235 120.200 0.051 0.000 2.318 81 E HA 0.138 4.489 4.350 0.000 0.000 0.193 81 E C 0.372 177.030 176.600 0.097 0.000 0.998 81 E CA 0.248 56.688 56.400 0.067 0.000 0.859 81 E CB 0.432 30.161 29.700 0.050 0.000 0.812 81 E HN 0.312 nan 8.360 nan 0.000 0.492 82 I N 2.458 123.077 120.570 0.082 0.000 2.307 82 I HA 0.195 4.365 4.170 0.000 0.000 0.287 82 I C -0.277 175.888 176.117 0.080 0.000 1.054 82 I CA -0.540 60.796 61.300 0.059 0.000 1.218 82 I CB 0.605 38.590 38.000 -0.024 0.000 1.398 82 I HN -0.085 nan 8.210 nan 0.000 0.475 83 I N 6.705 127.358 120.570 0.138 0.000 2.588 83 I HA 0.093 4.263 4.170 0.000 0.000 0.283 83 I C -0.024 176.163 176.117 0.117 0.000 1.119 83 I CA -0.254 61.144 61.300 0.164 0.000 1.419 83 I CB 0.696 38.825 38.000 0.215 0.000 1.394 83 I HN 0.174 nan 8.210 nan 0.000 0.562 84 V N 7.573 127.545 119.914 0.098 0.000 2.384 84 V HA 0.323 4.443 4.120 0.000 0.000 0.287 84 V C 0.018 176.119 176.094 0.011 0.000 1.020 84 V CA -0.513 61.861 62.300 0.124 0.000 0.850 84 V CB 1.454 33.341 31.823 0.106 0.000 0.987 84 V HN 0.464 nan 8.190 nan 0.000 0.436 85 L N 4.338 125.542 121.223 -0.032 0.000 2.321 85 L HA 0.478 4.818 4.340 0.000 0.000 0.272 85 L C -0.507 176.282 176.870 -0.134 0.000 1.050 85 L CA -0.190 54.556 54.840 -0.157 0.000 0.893 85 L CB 0.901 42.842 42.059 -0.197 0.000 1.272 85 L HN 0.570 nan 8.230 nan 0.000 0.435 86 D N 2.344 122.675 120.400 -0.114 0.000 2.427 86 D HA 0.292 4.932 4.640 0.000 0.000 0.226 86 D C -0.101 176.045 176.300 -0.257 0.000 1.076 86 D CA -0.133 53.808 54.000 -0.098 0.000 0.849 86 D CB 1.169 41.982 40.800 0.022 0.000 1.052 86 D HN 0.402 nan 8.370 nan 0.000 0.515 87 T N 1.331 115.732 114.554 -0.254 0.000 2.925 87 T HA 0.836 5.186 4.350 0.000 0.000 0.285 87 T C -0.203 174.333 174.700 -0.273 0.000 1.021 87 T CA -0.576 61.324 62.100 -0.334 0.000 1.042 87 T CB 1.741 70.597 68.868 -0.021 0.000 1.037 87 T HN 0.674 nan 8.240 nan 0.000 0.481 88 H N -0.800 118.315 119.070 0.075 0.000 2.848 88 H HA 0.371 4.927 4.556 0.000 0.000 0.257 88 H C 0.393 175.741 175.328 0.032 0.000 1.477 88 H CA -0.908 55.178 56.048 0.064 0.000 1.143 88 H CB -0.534 29.244 29.762 0.028 0.000 1.820 88 H HN 0.325 nan 8.280 nan 0.000 0.594 89 N N 0.072 118.933 118.700 0.267 0.000 2.166 89 N HA -0.120 4.620 4.740 0.000 0.000 0.186 89 N C 0.203 175.811 175.510 0.162 0.000 1.019 89 N CA 1.514 54.650 53.050 0.144 0.000 0.856 89 N CB -0.096 38.439 38.487 0.079 0.000 0.993 89 N HN 0.505 nan 8.380 nan 0.000 0.426 90 D N 0.371 120.949 120.400 0.296 0.000 2.349 90 D HA -0.020 4.620 4.640 0.000 0.000 0.224 90 D C -0.017 176.397 176.300 0.191 0.000 1.029 90 D CA 0.517 54.639 54.000 0.204 0.000 0.879 90 D CB -0.092 40.782 40.800 0.124 0.000 0.906 90 D HN 0.195 nan 8.370 nan 0.000 0.528 91 N N 0.497 119.269 118.700 0.119 0.000 2.839 91 N HA 0.081 4.821 4.740 0.000 0.000 0.230 91 N C -2.892 172.515 175.510 -0.171 0.000 1.388 91 N CA -1.093 51.896 53.050 -0.102 0.000 0.747 91 N CB 1.391 39.738 38.487 -0.233 0.000 1.411 91 N HN -0.238 nan 8.380 nan 0.000 0.556 92 P HA 0.197 nan 4.420 nan 0.000 0.269 92 P C -2.606 174.630 177.300 -0.108 0.000 1.217 92 P CA -0.686 62.362 63.100 -0.087 0.000 0.783 92 P CB 0.011 31.670 31.700 -0.068 0.000 0.898 93 P HA 0.091 nan 4.420 nan 0.000 0.276 93 P C -0.129 177.083 177.300 -0.148 0.000 1.230 93 P CA 0.265 63.298 63.100 -0.112 0.000 0.776 93 P CB 0.579 32.215 31.700 -0.106 0.000 0.888 94 D N 1.663 121.974 120.400 -0.150 0.000 2.696 94 D HA 0.052 4.692 4.640 0.000 0.000 0.269 94 D C -0.197 175.942 176.300 -0.267 0.000 1.319 94 D CA -0.297 53.588 54.000 -0.191 0.000 0.826 94 D CB -0.444 40.264 40.800 -0.153 0.000 1.086 94 D HN 0.076 nan 8.370 nan 0.000 0.481 95 N N 1.399 119.939 118.700 -0.266 0.000 2.238 95 N HA -0.000 4.740 4.740 0.000 0.000 0.235 95 N C -0.394 174.829 175.510 -0.478 0.000 1.209 95 N CA -0.040 52.820 53.050 -0.318 0.000 0.879 95 N CB 0.674 39.092 38.487 -0.115 0.000 1.136 95 N HN 0.288 nan 8.380 nan 0.000 0.517 96 D N 1.253 121.311 120.400 -0.570 0.000 2.688 96 D HA 0.043 4.683 4.640 0.000 0.000 0.228 96 D C -0.180 175.395 176.300 -1.209 0.000 1.116 96 D CA -0.148 53.272 54.000 -0.968 0.000 1.023 96 D CB -0.759 39.731 40.800 -0.515 0.000 1.100 96 D HN 0.175 nan 8.370 nan 0.000 0.487 97 N N -0.495 117.415 118.700 -1.317 0.000 2.815 97 N HA 0.042 4.783 4.740 0.000 0.000 0.253 97 N C -1.477 173.774 175.510 -0.431 0.000 1.202 97 N CA -0.721 51.897 53.050 -0.720 0.000 0.925 97 N CB -0.012 38.229 38.487 -0.411 0.000 1.622 97 N HN 0.068 nan 8.380 nan 0.000 0.497 98 W N 2.550 123.852 121.300 0.003 0.000 2.446 98 W HA 0.242 4.902 4.660 0.000 0.000 0.316 98 W C 0.814 177.222 176.519 -0.185 0.000 1.376 98 W CA 0.412 57.720 57.345 -0.062 0.000 1.300 98 W CB 0.196 29.633 29.460 -0.040 0.000 1.351 98 W HN 0.441 nan 8.180 nan 0.000 0.530 99 H N 0.357 119.323 119.070 -0.174 0.000 3.008 99 H HA 0.556 5.112 4.556 0.000 0.000 0.354 99 H C -1.348 173.853 175.328 -0.210 0.000 1.252 99 H CA -1.187 54.695 56.048 -0.277 0.000 1.117 99 H CB 1.373 30.859 29.762 -0.460 0.000 1.857 99 H HN -0.004 nan 8.280 nan 0.000 0.547 100 T N 2.209 116.756 114.554 -0.010 0.000 2.792 100 T HA 0.141 4.491 4.350 0.000 0.000 0.280 100 T C -0.564 174.383 174.700 0.412 0.000 0.990 100 T CA -0.691 61.490 62.100 0.135 0.000 0.960 100 T CB 0.861 69.805 68.868 0.127 0.000 0.939 100 T HN 0.420 nan 8.240 nan 0.000 0.439 101 D N 2.350 123.078 120.400 0.547 0.000 2.531 101 D HA 0.010 4.650 4.640 0.000 0.000 0.239 101 D C 0.630 177.150 176.300 0.367 0.000 1.144 101 D CA 0.449 54.822 54.000 0.622 0.000 0.869 101 D CB 0.425 41.613 40.800 0.647 0.000 1.160 101 D HN 0.453 nan 8.370 nan 0.000 0.484 102 V N 2.978 123.085 119.914 0.322 0.000 5.882 102 V HA -0.252 3.868 4.120 0.000 0.000 0.179 102 V C 1.563 177.362 176.094 -0.492 0.000 0.704 102 V CA 1.629 63.691 62.300 -0.396 0.000 0.539 102 V CB -1.861 29.589 31.823 -0.620 0.000 0.377 102 V HN 0.831 nan 8.190 nan 0.000 0.413 103 T N -1.434 112.896 114.554 -0.373 0.000 3.092 103 T HA 0.241 4.592 4.350 0.000 0.000 0.258 103 T C 0.626 175.252 174.700 -0.123 0.000 1.031 103 T CA 0.578 62.589 62.100 -0.148 0.000 0.925 103 T CB -0.117 68.862 68.868 0.185 0.000 1.036 103 T HN 0.903 nan 8.240 nan 0.000 0.544 104 F N 1.903 121.677 119.950 -0.293 0.000 2.664 104 F HA 0.541 5.068 4.527 0.000 0.000 0.301 104 F C 0.140 175.871 175.800 -0.115 0.000 1.126 104 F CA -2.526 55.340 58.000 -0.224 0.000 1.373 104 F CB -0.798 37.927 39.000 -0.459 0.000 1.042 104 F HN 0.277 nan 8.300 nan 0.000 0.535 105 I N -2.846 117.601 120.570 -0.204 0.000 2.740 105 I HA 0.472 4.642 4.170 0.000 0.000 0.303 105 I C 0.822 176.975 176.117 0.061 0.000 1.044 105 I CA -0.855 60.401 61.300 -0.073 0.000 1.064 105 I CB 2.078 39.974 38.000 -0.173 0.000 1.249 105 I HN -0.064 nan 8.210 nan 0.000 0.433 106 E N 1.262 121.491 120.200 0.049 0.000 2.171 106 E HA -0.184 4.166 4.350 0.000 0.000 0.197 106 E C 0.592 177.290 176.600 0.163 0.000 0.997 106 E CA 1.681 58.127 56.400 0.077 0.000 0.810 106 E CB 0.017 29.731 29.700 0.023 0.000 0.738 106 E HN 0.716 nan 8.360 nan 0.000 0.467 107 T N 1.979 116.583 114.554 0.084 0.000 3.390 107 T HA 0.167 4.517 4.350 0.000 0.000 0.351 107 T C -2.720 171.980 174.700 0.000 0.000 1.759 107 T CA -2.561 59.574 62.100 0.058 0.000 1.561 107 T CB 0.551 69.445 68.868 0.044 0.000 1.011 107 T HN -0.112 nan 8.240 nan 0.000 0.689 108 P HA 0.140 nan 4.420 nan 0.000 0.265 108 P C -2.634 174.632 177.300 -0.055 0.000 1.187 108 P CA -1.037 62.007 63.100 -0.094 0.000 0.766 108 P CB -0.147 31.510 31.700 -0.072 0.000 0.820 109 P HA -0.070 nan 4.420 nan 0.000 0.262 109 P C 0.352 177.639 177.300 -0.022 0.000 1.182 109 P CA 0.442 63.508 63.100 -0.057 0.000 0.761 109 P CB 0.237 31.880 31.700 -0.095 0.000 0.795 110 A N 2.782 125.584 122.820 -0.030 0.000 2.307 110 A HA 0.508 4.828 4.320 0.000 0.000 0.218 110 A C 0.926 178.454 177.584 -0.092 0.000 1.228 110 A CA 0.684 52.702 52.037 -0.033 0.000 0.857 110 A CB -0.486 18.517 19.000 0.005 0.000 0.897 110 A HN 0.729 nan 8.150 nan 0.000 0.495 111 G N -2.680 106.011 108.800 -0.183 0.000 2.368 111 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 111 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 111 G C -1.215 173.353 174.900 -0.553 0.000 1.467 111 G CA 0.176 45.024 45.100 -0.420 0.000 0.804 111 G HN 1.251 nan 8.290 nan 0.000 0.535 112 A N -0.516 121.729 122.820 -0.957 0.000 2.610 112 A HA 0.847 5.168 4.320 0.000 0.000 0.291 112 A C -1.560 175.496 177.584 -0.880 0.000 1.086 112 A CA -0.576 50.941 52.037 -0.866 0.000 0.677 112 A CB 1.279 19.748 19.000 -0.885 0.000 1.278 112 A HN 1.050 nan 8.150 nan 0.000 0.414 113 I N 1.381 121.691 120.570 -0.434 0.000 2.439 113 I HA 0.337 4.508 4.170 0.000 0.000 0.285 113 I C -1.362 174.767 176.117 0.019 0.000 1.021 113 I CA -0.694 60.481 61.300 -0.209 0.000 1.091 113 I CB 1.743 39.661 38.000 -0.136 0.000 1.242 113 I HN 0.488 nan 8.210 nan 0.000 0.439 114 L N 6.555 127.892 121.223 0.191 0.000 2.307 114 L HA 0.739 5.079 4.340 0.000 0.000 0.284 114 L C -0.138 176.840 176.870 0.180 0.000 1.023 114 L CA -0.461 54.542 54.840 0.271 0.000 0.810 114 L CB 1.391 43.768 42.059 0.529 0.000 1.231 114 L HN 0.651 nan 8.230 nan 0.000 0.423 115 A N 4.439 127.311 122.820 0.087 0.000 2.304 115 A HA 0.787 5.107 4.320 0.000 0.000 0.314 115 A C -0.169 177.343 177.584 -0.120 0.000 1.187 115 A CA -0.317 51.746 52.037 0.044 0.000 0.810 115 A CB 0.863 19.918 19.000 0.092 0.000 1.183 115 A HN 0.929 nan 8.150 nan 0.000 0.487 116 A N 3.386 126.139 122.820 -0.112 0.000 2.666 116 A HA 0.417 4.737 4.320 0.000 0.000 0.301 116 A C 0.966 178.453 177.584 -0.163 0.000 1.470 116 A CA -0.328 51.568 52.037 -0.236 0.000 1.159 116 A CB -0.147 18.820 19.000 -0.056 0.000 1.116 116 A HN 0.722 nan 8.150 nan 0.000 0.548 117 K N 1.429 121.669 120.400 -0.267 0.000 1.992 117 K HA 0.010 4.330 4.320 0.000 0.000 0.210 117 K C 0.635 177.137 176.600 -0.164 0.000 1.036 117 K CA 1.122 57.260 56.287 -0.248 0.000 0.946 117 K CB -0.202 32.026 32.500 -0.454 0.000 0.742 117 K HN 0.782 nan 8.250 nan 0.000 0.442 118 E N 0.545 120.633 120.200 -0.186 0.000 2.191 118 E HA 0.353 4.703 4.350 0.000 0.000 0.263 118 E C -1.090 175.415 176.600 -0.158 0.000 0.881 118 E CA -0.252 56.069 56.400 -0.131 0.000 0.757 118 E CB 0.922 30.559 29.700 -0.105 0.000 1.147 118 E HN 0.029 nan 8.360 nan 0.000 0.414 119 L N 5.029 126.182 121.223 -0.116 0.000 2.313 119 L HA 0.649 4.989 4.340 0.000 0.000 0.268 119 L C -1.997 174.814 176.870 -0.099 0.000 1.010 119 L CA -1.977 52.785 54.840 -0.129 0.000 0.814 119 L CB 1.609 43.634 42.059 -0.057 0.000 1.304 119 L HN 0.527 nan 8.230 nan 0.000 0.441 120 P HA 0.283 nan 4.420 nan 0.000 0.284 120 P C 0.088 177.384 177.300 -0.006 0.000 1.287 120 P CA -0.540 62.528 63.100 -0.054 0.000 0.824 120 P CB 1.384 33.047 31.700 -0.061 0.000 1.180 121 S N -0.426 115.283 115.700 0.015 0.000 2.393 121 S HA -0.125 4.345 4.470 0.000 0.000 0.235 121 S C 1.219 175.831 174.600 0.021 0.000 1.061 121 S CA 2.226 60.436 58.200 0.017 0.000 1.129 121 S CB -0.876 62.337 63.200 0.022 0.000 1.011 121 S HN 0.950 nan 8.310 nan 0.000 0.436 122 T N -3.820 110.758 114.554 0.040 0.000 2.693 122 T HA 0.605 4.955 4.350 0.000 0.000 0.304 122 T C 0.050 174.805 174.700 0.093 0.000 1.471 122 T CA -0.172 61.955 62.100 0.045 0.000 0.993 122 T CB 1.201 70.082 68.868 0.021 0.000 1.554 122 T HN 1.241 nan 8.240 nan 0.000 0.496 123 G N -0.202 108.657 108.800 0.097 0.000 2.508 123 G HA2 0.323 4.283 3.960 0.000 0.000 0.220 123 G HA3 0.323 4.283 3.960 0.000 0.000 0.220 123 G C 1.097 176.147 174.900 0.251 0.000 1.287 123 G CA 1.189 46.383 45.100 0.157 0.000 0.916 123 G HN 2.678 nan 8.290 nan 0.000 0.574 124 G N -0.859 108.192 108.800 0.419 0.000 2.228 124 G HA2 -0.211 3.749 3.960 0.000 0.000 0.270 124 G HA3 -0.211 3.749 3.960 0.000 0.000 0.270 124 G C 0.432 175.609 174.900 0.461 0.000 0.976 124 G CA 1.581 46.966 45.100 0.476 0.000 0.636 124 G HN 1.702 nan 8.290 nan 0.000 0.542 125 D N 0.800 121.382 120.400 0.304 0.000 2.622 125 D HA 0.361 5.001 4.640 0.000 0.000 0.227 125 D C 0.714 177.126 176.300 0.187 0.000 1.159 125 D CA 1.439 55.537 54.000 0.164 0.000 0.865 125 D CB 0.410 41.231 40.800 0.036 0.000 1.207 125 D HN 0.200 nan 8.370 nan 0.000 0.492 126 T N 2.081 116.680 114.554 0.075 0.000 2.886 126 T HA 0.582 4.932 4.350 0.000 0.000 0.292 126 T C -0.365 174.259 174.700 -0.128 0.000 1.012 126 T CA -0.768 61.324 62.100 -0.013 0.000 0.982 126 T CB 0.743 69.675 68.868 0.107 0.000 1.018 126 T HN 0.142 nan 8.240 nan 0.000 0.451 127 L N 1.094 122.164 121.223 -0.254 0.000 2.323 127 L HA 0.715 5.055 4.340 0.000 0.000 0.265 127 L C -0.922 175.890 176.870 -0.096 0.000 1.012 127 L CA -1.089 53.754 54.840 0.005 0.000 0.820 127 L CB 2.089 44.234 42.059 0.144 0.000 1.334 127 L HN 0.455 nan 8.230 nan 0.000 0.427 128 W N 0.632 122.109 121.300 0.294 0.000 2.839 128 W HA 0.420 5.080 4.660 0.000 0.000 0.334 128 W C -0.438 176.233 176.519 0.255 0.000 1.064 128 W CA -0.361 57.145 57.345 0.269 0.000 1.236 128 W CB 2.536 32.060 29.460 0.107 0.000 1.405 128 W HN 0.419 nan 8.180 nan 0.000 0.478 129 T N 1.243 116.016 114.554 0.366 0.000 2.855 129 T HA 0.306 4.656 4.350 0.000 0.000 0.281 129 T C -0.413 174.382 174.700 0.158 0.000 1.007 129 T CA -0.183 62.004 62.100 0.145 0.000 1.009 129 T CB 1.438 70.171 68.868 -0.225 0.000 0.983 129 T HN 0.329 nan 8.240 nan 0.000 0.455 130 S N 2.935 118.714 115.700 0.131 0.000 2.439 130 S HA 0.435 4.905 4.470 0.000 0.000 0.282 130 S C 1.558 176.128 174.600 -0.049 0.000 1.170 130 S CA -0.130 58.116 58.200 0.077 0.000 1.054 130 S CB 0.335 63.589 63.200 0.091 0.000 0.956 130 S HN 0.949 nan 8.310 nan 0.000 0.490 131 G N 4.756 113.564 108.800 0.013 0.000 2.421 131 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 131 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 131 G C 1.218 176.103 174.900 -0.025 0.000 1.143 131 G CA 0.581 45.684 45.100 0.005 0.000 0.784 131 G HN 0.781 nan 8.290 nan 0.000 0.541 132 I N 1.337 121.889 120.570 -0.029 0.000 2.142 132 I HA -0.178 3.992 4.170 0.000 0.000 0.240 132 I C 3.295 179.352 176.117 -0.100 0.000 1.078 132 I CA 1.107 62.382 61.300 -0.041 0.000 1.343 132 I CB -0.346 37.639 38.000 -0.025 0.000 1.046 132 I HN 0.233 nan 8.210 nan 0.000 0.405 133 A N 0.907 123.585 122.820 -0.237 0.000 1.902 133 A HA -0.138 4.182 4.320 0.000 0.000 0.217 133 A C 2.576 179.739 177.584 -0.702 0.000 1.181 133 A CA 1.833 53.594 52.037 -0.460 0.000 0.623 133 A CB -0.891 17.800 19.000 -0.514 0.000 0.818 133 A HN 0.436 nan 8.150 nan 0.000 0.443 134 A N -1.427 120.809 122.820 -0.973 0.000 1.940 134 A HA -0.178 4.142 4.320 0.000 0.000 0.219 134 A C 2.160 179.616 177.584 -0.213 0.000 1.176 134 A CA 1.846 53.208 52.037 -1.125 0.000 0.631 134 A CB -0.820 17.785 19.000 -0.658 0.000 0.814 134 A HN 0.801 nan 8.150 nan 0.000 0.446 135 Y N 0.822 121.005 120.300 -0.195 0.000 2.200 135 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 135 Y C 2.154 178.030 175.900 -0.039 0.000 1.137 135 Y CA 2.022 60.090 58.100 -0.053 0.000 1.163 135 Y CB -0.277 38.166 38.460 -0.028 0.000 0.988 135 Y HN 0.472 nan 8.280 nan 0.000 0.518 136 E N -0.017 120.261 120.200 0.129 0.000 2.265 136 E HA -0.157 4.193 4.350 0.000 0.000 0.196 136 E C 2.033 178.620 176.600 -0.021 0.000 0.996 136 E CA 0.734 57.171 56.400 0.062 0.000 0.832 136 E CB -0.220 29.492 29.700 0.020 0.000 0.756 136 E HN 0.566 nan 8.360 nan 0.000 0.491 137 A N 0.905 123.720 122.820 -0.008 0.000 2.208 137 A HA 0.057 4.377 4.320 0.000 0.000 0.209 137 A C 0.990 178.620 177.584 0.077 0.000 1.161 137 A CA 0.083 52.197 52.037 0.127 0.000 0.782 137 A CB -0.128 19.105 19.000 0.389 0.000 0.816 137 A HN 0.059 nan 8.150 nan 0.000 0.477 138 L N 1.621 122.796 121.223 -0.081 0.000 2.349 138 L HA 0.216 4.556 4.340 0.000 0.000 0.275 138 L C 1.077 177.879 176.870 -0.113 0.000 1.115 138 L CA -0.504 54.241 54.840 -0.159 0.000 0.820 138 L CB 1.151 43.066 42.059 -0.239 0.000 1.135 138 L HN 0.402 nan 8.230 nan 0.000 0.445 139 S N 1.929 117.584 115.700 -0.075 0.000 2.580 139 S HA 0.080 4.550 4.470 0.000 0.000 0.266 139 S C 1.271 175.875 174.600 0.008 0.000 1.354 139 S CA -0.827 57.363 58.200 -0.015 0.000 1.008 139 S CB 1.123 64.329 63.200 0.010 0.000 0.898 139 S HN 0.349 nan 8.310 nan 0.000 0.555 140 V N 2.275 122.195 119.914 0.010 0.000 2.233 140 V HA -0.107 4.013 4.120 0.000 0.000 0.247 140 V C -0.246 175.858 176.094 0.016 0.000 1.050 140 V CA 1.915 64.220 62.300 0.007 0.000 1.010 140 V CB -2.273 29.560 31.823 0.017 0.000 0.637 140 V HN 0.816 nan 8.190 nan 0.000 0.444 141 P HA -0.216 nan 4.420 nan 0.000 0.217 141 P C 1.655 178.921 177.300 -0.057 0.000 1.148 141 P CA 1.830 64.927 63.100 -0.006 0.000 0.834 141 P CB -0.172 31.534 31.700 0.009 0.000 0.783 142 F N 0.373 120.244 119.950 -0.132 0.000 2.206 142 F HA 0.005 4.532 4.527 0.000 0.000 0.298 142 F C 2.711 178.415 175.800 -0.161 0.000 1.090 142 F CA 1.127 59.026 58.000 -0.167 0.000 1.323 142 F CB -0.483 38.389 39.000 -0.214 0.000 1.028 142 F HN -0.237 nan 8.300 nan 0.000 0.492 143 R N -0.176 120.310 120.500 -0.024 0.000 2.081 143 R HA -0.179 4.161 4.340 0.000 0.000 0.235 143 R C 2.122 178.406 176.300 -0.027 0.000 1.131 143 R CA 1.622 57.651 56.100 -0.119 0.000 0.960 143 R CB -0.497 29.694 30.300 -0.182 0.000 0.856 143 R HN 0.408 nan 8.270 nan 0.000 0.436 144 Q N 0.528 120.310 119.800 -0.029 0.000 1.993 144 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 144 Q C 2.254 178.206 176.000 -0.081 0.000 0.984 144 Q CA 1.060 56.848 55.803 -0.025 0.000 0.837 144 Q CB -0.278 28.445 28.738 -0.025 0.000 0.902 144 Q HN 0.270 nan 8.270 nan 0.000 0.423 145 L N 1.031 122.161 121.223 -0.155 0.000 2.043 145 L HA -0.219 4.122 4.340 0.000 0.000 0.212 145 L C 1.933 178.701 176.870 -0.170 0.000 1.075 145 L CA 1.796 56.506 54.840 -0.217 0.000 0.752 145 L CB -0.528 41.276 42.059 -0.426 0.000 0.891 145 L HN 0.334 nan 8.230 nan 0.000 0.432 146 L N -0.461 120.681 121.223 -0.134 0.000 2.127 146 L HA -0.021 4.319 4.340 0.000 0.000 0.203 146 L C 1.283 178.089 176.870 -0.107 0.000 1.080 146 L CA 0.095 54.891 54.840 -0.074 0.000 0.768 146 L CB -0.364 41.702 42.059 0.010 0.000 0.924 146 L HN 0.096 nan 8.230 nan 0.000 0.444 147 S N 0.398 116.010 115.700 -0.148 0.000 2.571 147 S HA 0.276 4.746 4.470 0.000 0.000 0.297 147 S C 0.952 175.311 174.600 -0.401 0.000 1.234 147 S CA 0.753 58.681 58.200 -0.453 0.000 1.120 147 S CB 0.328 63.319 63.200 -0.349 0.000 0.923 147 S HN 0.622 nan 8.310 nan 0.000 0.504 148 G N 2.825 111.371 108.800 -0.424 0.000 2.391 148 G HA2 -0.175 3.785 3.960 0.000 0.000 0.204 148 G HA3 -0.175 3.785 3.960 0.000 0.000 0.204 148 G C 0.054 174.930 174.900 -0.040 0.000 1.012 148 G CA -0.606 44.420 45.100 -0.124 0.000 0.651 148 G HN 0.565 nan 8.290 nan 0.000 0.494 149 L N 1.034 122.227 121.223 -0.050 0.000 2.476 149 L HA 0.574 4.914 4.340 0.000 0.000 0.264 149 L C 1.046 177.942 176.870 0.044 0.000 1.224 149 L CA -0.134 54.706 54.840 -0.000 0.000 0.821 149 L CB 0.388 42.443 42.059 -0.006 0.000 1.101 149 L HN 0.220 nan 8.230 nan 0.000 0.488 150 R N 0.761 121.302 120.500 0.068 0.000 2.686 150 R HA 0.783 5.123 4.340 0.000 0.000 0.286 150 R C -1.157 175.224 176.300 0.134 0.000 0.969 150 R CA -0.730 55.435 56.100 0.108 0.000 0.898 150 R CB 2.035 32.386 30.300 0.085 0.000 1.183 150 R HN 0.698 nan 8.270 nan 0.000 0.456 151 A N 1.456 124.401 122.820 0.209 0.000 2.386 151 A HA 0.367 4.687 4.320 0.000 0.000 0.311 151 A C -0.959 176.828 177.584 0.340 0.000 1.068 151 A CA -0.684 51.504 52.037 0.251 0.000 0.743 151 A CB 1.511 20.686 19.000 0.291 0.000 1.258 151 A HN 0.789 nan 8.150 nan 0.000 0.429 152 E N 1.413 121.782 120.200 0.282 0.000 2.283 152 E HA 0.329 4.679 4.350 0.000 0.000 0.278 152 E C -0.925 175.929 176.600 0.424 0.000 1.027 152 E CA -0.261 56.309 56.400 0.283 0.000 0.843 152 E CB 0.457 30.257 29.700 0.167 0.000 1.062 152 E HN 0.771 nan 8.360 nan 0.000 0.401 153 H N 3.252 122.423 119.070 0.168 0.000 2.489 153 H HA 0.223 4.779 4.556 0.000 0.000 0.343 153 H C -1.054 174.377 175.328 0.173 0.000 1.086 153 H CA -0.968 55.216 56.048 0.226 0.000 1.198 153 H CB 1.662 31.592 29.762 0.279 0.000 1.490 153 H HN 0.476 nan 8.280 nan 0.000 0.504 154 D N 2.877 123.453 120.400 0.293 0.000 2.549 154 D HA 0.102 4.742 4.640 0.000 0.000 0.251 154 D C 0.787 177.182 176.300 0.158 0.000 1.153 154 D CA -0.298 53.809 54.000 0.177 0.000 0.861 154 D CB 0.656 41.542 40.800 0.145 0.000 1.207 154 D HN 0.540 nan 8.370 nan 0.000 0.543 155 F N 2.630 122.526 119.950 -0.091 0.000 2.236 155 F HA -0.141 4.386 4.527 0.000 0.000 0.302 155 F C 2.394 178.155 175.800 -0.066 0.000 1.073 155 F CA 1.913 59.644 58.000 -0.449 0.000 1.336 155 F CB -1.183 36.990 39.000 -1.378 0.000 1.040 155 F HN 0.602 nan 8.300 nan 0.000 0.507 156 R N 0.398 120.894 120.500 -0.006 0.000 2.280 156 R HA 0.009 4.349 4.340 0.000 0.000 0.207 156 R C 2.127 178.535 176.300 0.180 0.000 1.043 156 R CA 1.286 57.455 56.100 0.116 0.000 1.006 156 R CB -1.327 29.047 30.300 0.123 0.000 0.885 156 R HN 0.767 nan 8.270 nan 0.000 0.467 157 K N -0.394 120.138 120.400 0.220 0.000 2.057 157 K HA -0.043 4.277 4.320 0.000 0.000 0.206 157 K C 1.934 178.596 176.600 0.103 0.000 1.050 157 K CA 1.686 58.075 56.287 0.172 0.000 0.935 157 K CB -0.151 32.463 32.500 0.190 0.000 0.715 157 K HN 0.396 nan 8.250 nan 0.000 0.439 158 S N -0.840 114.972 115.700 0.187 0.000 2.556 158 S HA 0.159 4.629 4.470 0.000 0.000 0.216 158 S C -0.388 174.054 174.600 -0.264 0.000 0.970 158 S CA -0.465 57.685 58.200 -0.084 0.000 0.912 158 S CB 0.197 63.240 63.200 -0.261 0.000 0.790 158 S HN 0.248 nan 8.310 nan 0.000 0.504 159 F N 2.682 122.650 119.950 0.030 0.000 2.627 159 F HA 0.399 4.926 4.527 0.000 0.000 0.344 159 F C -2.402 173.358 175.800 -0.067 0.000 1.505 159 F CA -2.162 55.827 58.000 -0.018 0.000 1.111 159 F CB 1.023 39.982 39.000 -0.069 0.000 1.585 159 F HN 0.035 nan 8.300 nan 0.000 0.582 160 P HA 0.084 nan 4.420 nan 0.000 0.269 160 P C 0.715 177.750 177.300 -0.443 0.000 1.211 160 P CA 0.735 63.689 63.100 -0.242 0.000 0.781 160 P CB 0.886 32.263 31.700 -0.539 0.000 0.877 161 E N 2.266 122.174 120.200 -0.487 0.000 2.015 161 E HA -0.241 4.109 4.350 0.000 0.000 0.191 161 E C 1.879 178.099 176.600 -0.634 0.000 0.991 161 E CA 2.030 57.813 56.400 -1.028 0.000 0.802 161 E CB -2.104 27.054 29.700 -0.905 0.000 0.759 161 E HN 0.746 nan 8.360 nan 0.000 0.447 162 Y N 0.473 120.624 120.300 -0.249 0.000 2.332 162 Y HA -0.047 4.503 4.550 0.000 0.000 0.283 162 Y C 2.166 178.041 175.900 -0.041 0.000 1.186 162 Y CA 2.289 60.312 58.100 -0.128 0.000 1.266 162 Y CB -1.331 37.083 38.460 -0.076 0.000 0.973 162 Y HN 0.261 nan 8.280 nan 0.000 0.548 163 K N -0.379 119.872 120.400 -0.247 0.000 2.458 163 K HA 0.273 4.593 4.320 0.000 0.000 0.194 163 K C -0.749 175.960 176.600 0.181 0.000 1.024 163 K CA 0.559 56.875 56.287 0.048 0.000 1.108 163 K CB -0.976 31.505 32.500 -0.032 0.000 0.846 163 K HN 0.552 nan 8.250 nan 0.000 0.518 171 H N -0.262 118.931 119.070 0.206 0.000 2.557 171 H HA 0.072 4.628 4.556 0.000 0.000 0.287 171 H C 1.682 177.168 175.328 0.262 0.000 1.043 171 H CA 2.316 58.488 56.048 0.206 0.000 1.226 171 H CB -0.832 28.972 29.762 0.070 0.000 1.361 171 H HN 0.419 nan 8.280 nan 0.000 0.592 172 Q N -0.488 119.435 119.800 0.205 0.000 2.349 172 Q HA 0.239 4.579 4.340 0.000 0.000 0.209 172 Q C 2.518 178.607 176.000 0.150 0.000 0.920 172 Q CA 1.383 57.281 55.803 0.158 0.000 0.901 172 Q CB -0.593 28.208 28.738 0.105 0.000 1.021 172 Q HN 0.936 nan 8.270 nan 0.000 0.519 173 R N -0.735 119.871 120.500 0.177 0.000 2.153 173 R HA 0.077 4.417 4.340 0.000 0.000 0.218 173 R C 1.833 178.220 176.300 0.145 0.000 1.072 173 R CA 1.338 57.523 56.100 0.142 0.000 0.990 173 R CB -1.265 29.133 30.300 0.164 0.000 0.889 173 R HN 0.863 nan 8.270 nan 0.000 0.452 174 W N 1.146 122.470 121.300 0.040 0.000 2.418 174 W HA -0.145 4.515 4.660 0.000 0.000 0.319 174 W C 2.787 179.239 176.519 -0.111 0.000 1.183 174 W CA 2.697 60.001 57.345 -0.067 0.000 1.327 174 W CB -0.307 29.097 29.460 -0.093 0.000 1.163 174 W HN 0.366 nan 8.180 nan 0.000 0.479 175 R N 0.800 121.405 120.500 0.174 0.000 2.154 175 R HA -0.186 4.154 4.340 0.000 0.000 0.248 175 R C 1.892 178.027 176.300 -0.276 0.000 1.155 175 R CA 3.389 59.419 56.100 -0.117 0.000 0.979 175 R CB -2.181 28.236 30.300 0.196 0.000 0.869 175 R HN 0.604 nan 8.270 nan 0.000 0.452 176 E N 0.060 120.164 120.200 -0.159 0.000 2.031 176 E HA 0.162 4.512 4.350 0.000 0.000 0.193 176 E C 2.586 179.041 176.600 -0.243 0.000 0.994 176 E CA 1.735 58.044 56.400 -0.150 0.000 0.800 176 E CB -0.938 28.719 29.700 -0.072 0.000 0.752 176 E HN 0.956 nan 8.360 nan 0.000 0.447 177 A N 0.254 122.881 122.820 -0.322 0.000 1.969 177 A HA 0.097 4.417 4.320 0.000 0.000 0.218 177 A C 2.688 179.962 177.584 -0.518 0.000 1.169 177 A CA 1.628 53.434 52.037 -0.385 0.000 0.635 177 A CB -0.418 18.331 19.000 -0.417 0.000 0.810 177 A HN 0.402 nan 8.150 nan 0.000 0.445 178 V N -0.103 119.379 119.914 -0.721 0.000 2.229 178 V HA -0.234 3.886 4.120 0.000 0.000 0.243 178 V C 3.054 178.890 176.094 -0.429 0.000 1.042 178 V CA 1.973 63.827 62.300 -0.744 0.000 1.000 178 V CB -1.388 29.755 31.823 -1.133 0.000 0.637 178 V HN 0.573 nan 8.190 nan 0.000 0.446 179 A N 0.081 122.697 122.820 -0.340 0.000 2.024 179 A HA -0.214 4.106 4.320 0.000 0.000 0.220 179 A C 2.254 179.739 177.584 -0.164 0.000 1.164 179 A CA 2.474 54.389 52.037 -0.202 0.000 0.643 179 A CB -0.664 18.247 19.000 -0.149 0.000 0.806 179 A HN 0.599 nan 8.150 nan 0.000 0.451 180 K N -0.744 119.544 120.400 -0.186 0.000 2.444 180 K HA 0.141 4.461 4.320 0.000 0.000 0.193 180 K C 0.524 177.054 176.600 -0.117 0.000 1.024 180 K CA 0.662 56.868 56.287 -0.135 0.000 1.077 180 K CB -0.311 32.111 32.500 -0.130 0.000 0.833 180 K HN 0.510 nan 8.250 nan 0.000 0.517 181 N N 0.945 119.549 118.700 -0.161 0.000 2.664 181 N HA 0.148 4.888 4.740 0.000 0.000 0.287 181 N C -3.111 172.325 175.510 -0.123 0.000 1.869 181 N CA -1.009 51.980 53.050 -0.102 0.000 0.832 181 N CB 1.806 40.213 38.487 -0.133 0.000 1.293 181 N HN 0.267 nan 8.380 nan 0.000 0.498 182 P HA 0.156 nan 4.420 nan 0.000 0.271 182 P C -2.653 174.631 177.300 -0.028 0.000 1.233 182 P CA -0.605 62.450 63.100 -0.074 0.000 0.789 182 P CB -0.160 31.506 31.700 -0.057 0.000 0.951 183 P HA 0.114 nan 4.420 nan 0.000 0.268 183 P C -0.338 176.975 177.300 0.022 0.000 1.205 183 P CA 0.447 63.571 63.100 0.039 0.000 0.771 183 P CB 0.457 32.189 31.700 0.054 0.000 0.858 184 L N 0.031 121.267 121.223 0.023 0.000 2.389 184 L HA 0.672 5.012 4.340 0.000 0.000 0.249 184 L C -1.075 175.735 176.870 -0.100 0.000 1.083 184 L CA -1.491 53.310 54.840 -0.065 0.000 0.876 184 L CB 1.304 43.277 42.059 -0.143 0.000 1.489 184 L HN 0.086 nan 8.230 nan 0.000 0.412 185 L N 0.719 121.827 121.223 -0.191 0.000 2.334 185 L HA 0.644 4.984 4.340 0.000 0.000 0.276 185 L C -0.889 175.774 176.870 -0.344 0.000 1.014 185 L CA -0.588 54.163 54.840 -0.148 0.000 0.815 185 L CB 1.481 43.521 42.059 -0.032 0.000 1.268 185 L HN 0.540 nan 8.230 nan 0.000 0.428 186 H N 1.831 120.910 119.070 0.015 0.000 2.806 186 H HA 0.353 4.909 4.556 0.000 0.000 0.367 186 H C -2.487 172.945 175.328 0.174 0.000 1.136 186 H CA -1.743 54.342 56.048 0.061 0.000 1.178 186 H CB 2.616 32.377 29.762 -0.002 0.000 1.718 186 H HN 0.322 nan 8.280 nan 0.000 0.540 187 P HA -0.035 nan 4.420 nan 0.000 0.268 187 P C 0.997 178.466 177.300 0.283 0.000 1.204 187 P CA 0.002 63.234 63.100 0.219 0.000 0.768 187 P CB 1.423 33.219 31.700 0.160 0.000 0.842 188 V N 3.134 123.164 119.914 0.193 0.000 2.490 188 V HA -0.132 3.988 4.120 0.000 0.000 0.250 188 V C 1.200 177.409 176.094 0.190 0.000 1.061 188 V CA 1.535 63.957 62.300 0.203 0.000 1.064 188 V CB -0.103 31.790 31.823 0.116 0.000 0.670 188 V HN 0.367 nan 8.190 nan 0.000 0.461 189 V N 1.058 121.012 119.914 0.068 0.000 2.376 189 V HA 0.407 4.528 4.120 0.000 0.000 0.287 189 V C 0.010 176.118 176.094 0.024 0.000 1.015 189 V CA -0.711 61.610 62.300 0.034 0.000 0.834 189 V CB 1.529 33.290 31.823 -0.103 0.000 1.001 189 V HN 0.360 nan 8.190 nan 0.000 0.428 190 R N 2.845 123.342 120.500 -0.004 0.000 2.486 190 R HA 0.645 4.985 4.340 0.000 0.000 0.286 190 R C -0.448 175.716 176.300 -0.227 0.000 0.999 190 R CA -0.264 55.719 56.100 -0.195 0.000 0.993 190 R CB 1.424 31.395 30.300 -0.549 0.000 1.084 190 R HN 0.680 nan 8.270 nan 0.000 0.487 191 T N 2.885 117.204 114.554 -0.392 0.000 2.824 191 T HA 0.133 4.483 4.350 0.000 0.000 0.280 191 T C -0.688 173.704 174.700 -0.513 0.000 0.995 191 T CA -0.483 61.380 62.100 -0.394 0.000 1.009 191 T CB 0.740 69.374 68.868 -0.390 0.000 0.955 191 T HN 0.439 nan 8.240 nan 0.000 0.452 192 H N 4.499 123.368 119.070 -0.335 0.000 2.975 192 H HA 0.138 4.694 4.556 0.000 0.000 0.303 192 H C -1.808 173.419 175.328 -0.169 0.000 1.023 192 H CA -1.999 53.900 56.048 -0.249 0.000 1.473 192 H CB 1.196 30.867 29.762 -0.153 0.000 1.498 192 H HN 0.323 nan 8.280 nan 0.000 0.549 193 P HA -0.226 nan 4.420 nan 0.000 0.216 193 P C 1.334 178.783 177.300 0.248 0.000 1.157 193 P CA 1.331 64.605 63.100 0.290 0.000 0.880 193 P CB 0.488 32.331 31.700 0.238 0.000 0.791 194 V N -0.622 119.425 119.914 0.223 0.000 2.403 194 V HA -0.105 4.015 4.120 0.000 0.000 0.239 194 V C 2.519 178.476 176.094 -0.228 0.000 1.041 194 V CA 1.978 64.249 62.300 -0.049 0.000 1.051 194 V CB -1.544 30.222 31.823 -0.095 0.000 0.704 194 V HN 0.181 nan 8.190 nan 0.000 0.472 195 S N 0.785 116.115 115.700 -0.618 0.000 2.402 195 S HA 0.051 4.521 4.470 0.000 0.000 0.229 195 S C 1.848 176.351 174.600 -0.162 0.000 1.021 195 S CA 1.243 59.203 58.200 -0.401 0.000 0.974 195 S CB -0.244 62.651 63.200 -0.508 0.000 0.800 195 S HN 1.414 nan 8.310 nan 0.000 0.484 196 G N 1.096 109.856 108.800 -0.066 0.000 2.162 196 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 196 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 196 G C 0.030 174.906 174.900 -0.040 0.000 0.976 196 G CA 0.502 45.594 45.100 -0.014 0.000 0.655 196 G HN 0.632 nan 8.290 nan 0.000 0.533 197 K N 0.302 120.682 120.400 -0.033 0.000 2.202 197 K HA 0.363 4.684 4.320 0.000 0.000 0.264 197 K C 0.572 177.097 176.600 -0.125 0.000 1.010 197 K CA -0.287 55.962 56.287 -0.063 0.000 0.940 197 K CB 0.333 32.809 32.500 -0.040 0.000 0.983 197 K HN 0.175 nan 8.250 nan 0.000 0.475 198 Q N 0.668 120.321 119.800 -0.245 0.000 2.235 198 Q HA 0.522 4.862 4.340 0.000 0.000 0.250 198 Q C -0.839 174.833 176.000 -0.546 0.000 0.909 198 Q CA -0.379 55.131 55.803 -0.488 0.000 0.910 198 Q CB 1.919 30.142 28.738 -0.858 0.000 1.223 198 Q HN 0.663 nan 8.270 nan 0.000 0.432 199 A N 2.306 124.887 122.820 -0.398 0.000 2.574 199 A HA 0.534 4.854 4.320 0.000 0.000 0.297 199 A C -0.984 176.645 177.584 0.074 0.000 1.062 199 A CA -0.741 51.225 52.037 -0.118 0.000 0.686 199 A CB 1.012 19.985 19.000 -0.045 0.000 1.285 199 A HN 0.639 nan 8.150 nan 0.000 0.403 200 L N 0.995 122.341 121.223 0.205 0.000 2.456 200 L HA 0.239 4.579 4.340 0.000 0.000 0.272 200 L C -0.053 176.996 176.870 0.299 0.000 1.189 200 L CA 0.332 55.324 54.840 0.253 0.000 0.846 200 L CB 0.360 42.550 42.059 0.218 0.000 1.111 200 L HN 0.757 nan 8.230 nan 0.000 0.475 201 F N 4.108 124.132 119.950 0.123 0.000 2.749 201 F HA 0.338 4.865 4.527 0.000 0.000 0.380 201 F C -0.252 175.693 175.800 0.241 0.000 1.365 201 F CA -0.728 57.355 58.000 0.138 0.000 1.186 201 F CB 0.626 39.675 39.000 0.082 0.000 1.080 201 F HN 0.099 nan 8.300 nan 0.000 0.513 202 V N 0.384 120.360 119.914 0.102 0.000 2.960 202 V HA 0.772 4.892 4.120 0.000 0.000 0.315 202 V C -1.127 175.018 176.094 0.085 0.000 1.087 202 V CA -0.760 61.603 62.300 0.104 0.000 0.982 202 V CB 1.955 33.920 31.823 0.236 0.000 1.039 202 V HN 0.460 nan 8.190 nan 0.000 0.437 203 N N -0.568 118.149 118.700 0.028 0.000 2.369 203 N HA 0.310 5.050 4.740 0.000 0.000 0.287 203 N C 0.236 175.546 175.510 -0.333 0.000 1.067 203 N CA -0.376 52.637 53.050 -0.062 0.000 0.888 203 N CB 2.033 40.482 38.487 -0.063 0.000 1.616 203 N HN 0.826 nan 8.380 nan 0.000 0.482 204 E N 1.810 121.551 120.200 -0.765 0.000 2.171 204 E HA -0.215 4.135 4.350 0.000 0.000 0.197 204 E C 1.606 177.849 176.600 -0.595 0.000 0.997 204 E CA 1.825 57.433 56.400 -1.320 0.000 0.810 204 E CB -0.476 28.641 29.700 -0.972 0.000 0.738 204 E HN 0.835 nan 8.360 nan 0.000 0.467 205 G N -0.482 108.062 108.800 -0.427 0.000 2.440 205 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 205 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 205 G C 1.000 175.540 174.900 -0.600 0.000 1.154 205 G CA 1.137 45.901 45.100 -0.561 0.000 0.767 205 G HN 0.307 nan 8.290 nan 0.000 0.552 206 F N -0.349 119.568 119.950 -0.056 0.000 2.729 206 F HA 0.274 4.801 4.527 0.000 0.000 0.304 206 F C 1.218 176.953 175.800 -0.108 0.000 1.008 206 F CA -0.552 57.446 58.000 -0.004 0.000 1.188 206 F CB -0.464 38.617 39.000 0.135 0.000 0.980 206 F HN -0.254 nan 8.300 nan 0.000 0.627 207 T N 1.645 116.129 114.554 -0.116 0.000 2.792 207 T HA 0.091 4.441 4.350 0.000 0.000 0.286 207 T C 1.455 176.255 174.700 0.168 0.000 0.970 207 T CA 1.061 63.102 62.100 -0.099 0.000 1.187 207 T CB 0.722 69.620 68.868 0.049 0.000 0.915 207 T HN 0.435 nan 8.240 nan 0.000 0.529 208 T N 1.299 115.950 114.554 0.161 0.000 3.039 208 T HA 0.173 4.523 4.350 0.000 0.000 0.250 208 T C 0.624 175.414 174.700 0.150 0.000 1.052 208 T CA -0.331 61.871 62.100 0.169 0.000 1.125 208 T CB 0.233 69.190 68.868 0.148 0.000 0.908 208 T HN 0.807 nan 8.240 nan 0.000 0.473 209 R N -0.176 120.405 120.500 0.134 0.000 2.833 209 R HA 0.405 4.745 4.340 0.000 0.000 0.259 209 R C -2.011 174.345 176.300 0.093 0.000 1.047 209 R CA -0.937 55.219 56.100 0.094 0.000 0.916 209 R CB 0.198 30.544 30.300 0.077 0.000 1.259 209 R HN 0.173 nan 8.270 nan 0.000 0.482 210 I N 3.403 124.010 120.570 0.061 0.000 2.363 210 I HA 0.049 4.219 4.170 0.000 0.000 0.292 210 I C 1.589 177.737 176.117 0.052 0.000 1.075 210 I CA -0.396 60.942 61.300 0.063 0.000 1.333 210 I CB 1.699 39.719 38.000 0.033 0.000 1.415 210 I HN 0.581 nan 8.210 nan 0.000 0.502 211 V N 5.922 125.875 119.914 0.065 0.000 2.867 211 V HA -0.181 3.939 4.120 0.000 0.000 0.260 211 V C 1.031 177.144 176.094 0.033 0.000 1.099 211 V CA 1.820 64.150 62.300 0.050 0.000 1.122 211 V CB -0.385 31.471 31.823 0.056 0.000 0.708 211 V HN 0.716 nan 8.190 nan 0.000 0.490 212 D N 0.672 121.088 120.400 0.027 0.000 2.722 212 D HA 0.283 4.923 4.640 0.000 0.000 0.239 212 D C -0.157 176.141 176.300 -0.003 0.000 1.249 212 D CA 0.484 54.492 54.000 0.012 0.000 0.830 212 D CB 0.677 41.484 40.800 0.012 0.000 1.025 212 D HN 0.496 nan 8.370 nan 0.000 0.486 213 V N -2.977 116.936 119.914 -0.002 0.000 3.282 213 V HA 0.435 4.555 4.120 0.000 0.000 0.295 213 V C 0.164 176.254 176.094 -0.006 0.000 1.451 213 V CA -1.329 60.963 62.300 -0.014 0.000 1.062 213 V CB 1.368 33.174 31.823 -0.028 0.000 1.128 213 V HN 0.091 nan 8.190 nan 0.000 0.456 214 S N -0.599 115.094 115.700 -0.010 0.000 2.573 214 S HA 0.140 4.610 4.470 0.000 0.000 0.277 214 S C 0.954 175.555 174.600 0.002 0.000 1.346 214 S CA 0.866 59.064 58.200 -0.003 0.000 1.034 214 S CB 0.744 63.940 63.200 -0.007 0.000 0.879 214 S HN 1.119 nan 8.310 nan 0.000 0.528 215 E N 1.453 121.658 120.200 0.009 0.000 2.049 215 E HA -0.229 4.121 4.350 0.000 0.000 0.198 215 E C 1.582 178.189 176.600 0.011 0.000 1.007 215 E CA 1.408 57.816 56.400 0.015 0.000 0.809 215 E CB -0.077 29.634 29.700 0.019 0.000 0.749 215 E HN 0.606 nan 8.360 nan 0.000 0.450 216 K N 0.338 120.742 120.400 0.007 0.000 2.148 216 K HA -0.143 4.177 4.320 0.000 0.000 0.204 216 K C 2.014 178.613 176.600 -0.002 0.000 1.050 216 K CA 1.068 57.358 56.287 0.005 0.000 0.942 216 K CB -0.108 32.394 32.500 0.004 0.000 0.724 216 K HN 0.282 nan 8.250 nan 0.000 0.446 217 E N 0.338 120.532 120.200 -0.010 0.000 2.046 217 E HA -0.113 4.237 4.350 0.000 0.000 0.190 217 E C 2.075 178.662 176.600 -0.022 0.000 0.982 217 E CA 1.071 57.457 56.400 -0.023 0.000 0.800 217 E CB -0.039 29.641 29.700 -0.033 0.000 0.756 217 E HN 0.112 nan 8.360 nan 0.000 0.449 218 S N 0.557 116.249 115.700 -0.014 0.000 2.370 218 S HA -0.253 4.217 4.470 0.000 0.000 0.226 218 S C 1.997 176.583 174.600 -0.022 0.000 1.033 218 S CA 1.472 59.664 58.200 -0.013 0.000 1.011 218 S CB -0.190 63.014 63.200 0.007 0.000 0.852 218 S HN 0.254 nan 8.310 nan 0.000 0.457 219 E N 0.630 120.826 120.200 -0.007 0.000 2.051 219 E HA -0.146 4.204 4.350 0.000 0.000 0.192 219 E C 2.202 178.795 176.600 -0.011 0.000 0.991 219 E CA 1.234 57.633 56.400 -0.003 0.000 0.799 219 E CB -0.461 29.249 29.700 0.017 0.000 0.748 219 E HN 0.587 nan 8.360 nan 0.000 0.449 220 A N 1.470 124.290 122.820 -0.001 0.000 1.883 220 A HA -0.163 4.157 4.320 0.000 0.000 0.217 220 A C 2.399 179.999 177.584 0.027 0.000 1.186 220 A CA 1.366 53.412 52.037 0.014 0.000 0.624 220 A CB -0.807 18.198 19.000 0.008 0.000 0.822 220 A HN 0.312 nan 8.150 nan 0.000 0.444 221 L N -0.648 120.578 121.223 0.004 0.000 2.083 221 L HA -0.177 4.164 4.340 0.000 0.000 0.209 221 L C 2.536 179.401 176.870 -0.008 0.000 1.083 221 L CA 1.019 55.882 54.840 0.037 0.000 0.752 221 L CB -0.505 41.553 42.059 -0.002 0.000 0.899 221 L HN 0.387 nan 8.230 nan 0.000 0.433 222 L N -1.216 119.899 121.223 -0.179 0.000 2.141 222 L HA -0.146 4.194 4.340 0.000 0.000 0.209 222 L C 2.683 179.197 176.870 -0.593 0.000 1.094 222 L CA 0.760 55.251 54.840 -0.581 0.000 0.763 222 L CB -0.414 41.218 42.059 -0.711 0.000 0.908 222 L HN 0.213 nan 8.230 nan 0.000 0.437 223 S N 0.111 115.698 115.700 -0.188 0.000 2.356 223 S HA -0.208 4.262 4.470 0.000 0.000 0.223 223 S C 1.758 176.387 174.600 0.049 0.000 1.032 223 S CA 1.472 59.662 58.200 -0.017 0.000 1.005 223 S CB -0.413 62.820 63.200 0.056 0.000 0.867 223 S HN 0.392 nan 8.310 nan 0.000 0.449 224 F N 2.417 122.333 119.950 -0.055 0.000 2.051 224 F HA -0.097 4.430 4.527 0.000 0.000 0.296 224 F C 1.867 177.678 175.800 0.018 0.000 1.122 224 F CA 1.352 59.344 58.000 -0.013 0.000 1.201 224 F CB -0.559 38.433 39.000 -0.013 0.000 0.978 224 F HN 0.073 nan 8.300 nan 0.000 0.472 225 L N -0.776 120.446 121.223 -0.001 0.000 1.989 225 L HA -0.248 4.092 4.340 0.000 0.000 0.211 225 L C 2.547 179.437 176.870 0.035 0.000 1.071 225 L CA 1.178 55.983 54.840 -0.058 0.000 0.749 225 L CB -0.956 41.131 42.059 0.046 0.000 0.890 225 L HN 0.112 nan 8.230 nan 0.000 0.431 226 F N 0.186 120.133 119.950 -0.005 0.000 2.236 226 F HA -0.219 4.309 4.527 0.000 0.000 0.302 226 F C 2.440 178.190 175.800 -0.083 0.000 1.073 226 F CA 0.879 58.867 58.000 -0.020 0.000 1.336 226 F CB -1.324 37.696 39.000 0.032 0.000 1.040 226 F HN 0.071 nan 8.300 nan 0.000 0.507 227 A N -1.039 121.813 122.820 0.055 0.000 1.887 227 A HA -0.124 4.196 4.320 0.000 0.000 0.212 227 A C 2.015 179.502 177.584 -0.161 0.000 1.198 227 A CA 1.118 53.123 52.037 -0.052 0.000 0.628 227 A CB -1.128 17.838 19.000 -0.056 0.000 0.847 227 A HN 0.385 nan 8.150 nan 0.000 0.449 228 H N 1.269 120.105 119.070 -0.389 0.000 2.357 228 H HA -0.203 4.353 4.556 0.000 0.000 0.296 228 H C 1.609 176.889 175.328 -0.079 0.000 1.108 228 H CA 2.309 58.124 56.048 -0.388 0.000 1.273 228 H CB -0.438 28.893 29.762 -0.718 0.000 1.367 228 H HN 0.532 nan 8.280 nan 0.000 0.498 229 I N -2.159 118.317 120.570 -0.158 0.000 3.083 229 I HA -0.023 4.147 4.170 0.000 0.000 0.273 229 I C 1.755 177.644 176.117 -0.381 0.000 1.297 229 I CA 1.355 62.540 61.300 -0.191 0.000 1.452 229 I CB -0.555 37.314 38.000 -0.219 0.000 1.078 229 I HN 0.068 nan 8.210 nan 0.000 0.484 230 T N 0.199 114.513 114.554 -0.400 0.000 3.014 230 T HA -0.007 4.343 4.350 0.000 0.000 0.263 230 T C 0.888 175.387 174.700 -0.335 0.000 1.078 230 T CA 0.108 61.949 62.100 -0.432 0.000 1.135 230 T CB -0.203 68.511 68.868 -0.256 0.000 0.895 230 T HN 0.382 nan 8.240 nan 0.000 0.480 231 K N 3.326 123.473 120.400 -0.420 0.000 2.477 231 K HA -0.073 4.247 4.320 0.000 0.000 0.275 231 K C -1.505 174.804 176.600 -0.485 0.000 1.054 231 K CA -0.735 55.201 56.287 -0.585 0.000 1.135 231 K CB 0.721 32.525 32.500 -1.160 0.000 0.854 231 K HN 0.046 nan 8.250 nan 0.000 0.484 232 P HA -0.212 nan 4.420 nan 0.000 0.217 232 P C 0.187 177.410 177.300 -0.129 0.000 1.148 232 P CA 1.501 64.505 63.100 -0.161 0.000 0.834 232 P CB 0.245 31.872 31.700 -0.121 0.000 0.783 233 E N -0.891 119.171 120.200 -0.230 0.000 2.204 233 E HA -0.123 4.227 4.350 0.000 0.000 0.195 233 E C 1.285 178.024 176.600 0.231 0.000 0.990 233 E CA 0.942 57.312 56.400 -0.050 0.000 0.821 233 E CB -0.716 28.941 29.700 -0.073 0.000 0.750 233 E HN 0.300 nan 8.360 nan 0.000 0.477 234 F N 0.829 120.812 119.950 0.055 0.000 2.731 234 F HA 0.187 4.714 4.527 0.000 0.000 0.304 234 F C 0.577 176.420 175.800 0.071 0.000 1.133 234 F CA 0.063 58.095 58.000 0.053 0.000 1.380 234 F CB -0.824 38.108 39.000 -0.114 0.000 1.079 234 F HN -0.016 nan 8.300 nan 0.000 0.550 235 Q N -1.617 118.327 119.800 0.240 0.000 2.687 235 Q HA 0.790 5.130 4.340 0.000 0.000 0.305 235 Q C -1.617 174.517 176.000 0.223 0.000 1.006 235 Q CA -1.122 54.819 55.803 0.230 0.000 0.763 235 Q CB 2.840 31.692 28.738 0.190 0.000 1.506 235 Q HN -0.153 nan 8.270 nan 0.000 0.459 236 V N 0.143 120.232 119.914 0.292 0.000 2.841 236 V HA 0.622 4.742 4.120 0.000 0.000 0.310 236 V C -0.981 175.298 176.094 0.308 0.000 1.090 236 V CA -0.762 61.704 62.300 0.277 0.000 0.930 236 V CB 2.096 34.118 31.823 0.332 0.000 1.014 236 V HN 0.714 nan 8.190 nan 0.000 0.425 237 R N 2.789 123.398 120.500 0.181 0.000 2.599 237 R HA 0.434 4.774 4.340 0.000 0.000 0.295 237 R C -1.840 174.469 176.300 0.015 0.000 0.963 237 R CA -0.597 55.573 56.100 0.116 0.000 0.883 237 R CB 1.761 32.075 30.300 0.024 0.000 1.171 237 R HN 0.812 nan 8.270 nan 0.000 0.450 238 W N 6.056 127.174 121.300 -0.303 0.000 2.600 238 W HA 0.364 5.024 4.660 0.000 0.000 0.325 238 W C -1.112 175.049 176.519 -0.595 0.000 1.034 238 W CA -0.973 55.981 57.345 -0.652 0.000 1.226 238 W CB 1.536 30.314 29.460 -1.137 0.000 1.379 238 W HN 0.502 nan 8.180 nan 0.000 0.466 239 R N 5.616 125.484 120.500 -1.053 0.000 2.235 239 R HA 0.159 4.499 4.340 0.000 0.000 0.338 239 R C -0.417 175.449 176.300 -0.724 0.000 1.087 239 R CA -0.400 55.293 56.100 -0.680 0.000 0.948 239 R CB 0.247 30.246 30.300 -0.503 0.000 1.099 239 R HN 0.447 nan 8.270 nan 0.000 0.483 240 W N 2.840 124.021 121.300 -0.199 0.000 2.274 240 W HA -0.035 4.625 4.660 0.000 0.000 0.345 240 W C 0.637 177.127 176.519 -0.050 0.000 1.265 240 W CA 0.255 57.598 57.345 -0.004 0.000 1.293 240 W CB 0.412 29.927 29.460 0.093 0.000 1.175 240 W HN 0.396 nan 8.180 nan 0.000 0.577 241 Q N 2.641 122.678 119.800 0.395 0.000 2.340 241 Q HA 0.313 4.653 4.340 0.000 0.000 0.276 241 Q C -2.451 173.691 176.000 0.237 0.000 1.048 241 Q CA -2.311 53.618 55.803 0.209 0.000 0.832 241 Q CB 2.401 31.216 28.738 0.129 0.000 1.373 241 Q HN -0.011 nan 8.270 nan 0.000 0.409 242 P HA -0.080 nan 4.420 nan 0.000 0.266 242 P C -0.930 176.444 177.300 0.124 0.000 1.186 242 P CA 0.565 63.719 63.100 0.091 0.000 0.767 242 P CB 0.338 32.067 31.700 0.048 0.000 0.820 243 N N -0.658 118.098 118.700 0.094 0.000 2.721 243 N HA -0.194 4.546 4.740 0.000 0.000 0.249 243 N C -0.493 175.126 175.510 0.180 0.000 1.072 243 N CA 1.166 54.281 53.050 0.109 0.000 0.710 243 N CB -1.379 37.162 38.487 0.090 0.000 0.993 243 N HN 0.497 nan 8.380 nan 0.000 0.547 244 D N 0.014 120.576 120.400 0.269 0.000 2.253 244 D HA 0.512 5.152 4.640 0.000 0.000 0.249 244 D C 0.503 177.023 176.300 0.366 0.000 1.049 244 D CA -0.094 54.154 54.000 0.414 0.000 0.929 244 D CB 0.937 42.186 40.800 0.748 0.000 1.176 244 D HN -0.018 nan 8.370 nan 0.000 0.437 245 I N 1.219 121.979 120.570 0.316 0.000 2.466 245 I HA 0.504 4.674 4.170 0.000 0.000 0.289 245 I C -0.609 175.596 176.117 0.146 0.000 1.026 245 I CA -0.867 60.566 61.300 0.221 0.000 1.078 245 I CB 1.198 39.272 38.000 0.124 0.000 1.249 245 I HN 0.318 nan 8.210 nan 0.000 0.429 246 A N 7.904 130.841 122.820 0.195 0.000 2.330 246 A HA 0.876 5.196 4.320 0.000 0.000 0.313 246 A C -0.793 176.782 177.584 -0.015 0.000 1.124 246 A CA -0.437 51.596 52.037 -0.007 0.000 0.774 246 A CB 1.024 20.241 19.000 0.363 0.000 1.198 246 A HN 0.594 nan 8.150 nan 0.000 0.465 247 I N 2.527 122.939 120.570 -0.265 0.000 2.466 247 I HA 0.558 4.728 4.170 0.000 0.000 0.289 247 I C -0.937 175.009 176.117 -0.284 0.000 1.026 247 I CA -0.313 60.809 61.300 -0.296 0.000 1.078 247 I CB 1.623 39.436 38.000 -0.311 0.000 1.249 247 I HN 0.938 nan 8.210 nan 0.000 0.429 248 W N 5.224 126.281 121.300 -0.405 0.000 3.107 248 W HA 0.511 5.171 4.660 0.000 0.000 0.331 248 W C -1.216 175.186 176.519 -0.194 0.000 1.204 248 W CA -0.985 56.138 57.345 -0.370 0.000 1.184 248 W CB 0.570 29.758 29.460 -0.453 0.000 1.421 248 W HN 0.278 nan 8.180 nan 0.000 0.544 249 D N 2.103 122.537 120.400 0.057 0.000 2.435 249 D HA 0.016 4.656 4.640 0.000 0.000 0.230 249 D C 0.494 176.918 176.300 0.208 0.000 1.215 249 D CA 0.245 54.260 54.000 0.025 0.000 0.947 249 D CB 0.115 40.939 40.800 0.041 0.000 1.048 249 D HN 0.602 nan 8.370 nan 0.000 0.512 250 N N 2.343 121.125 118.700 0.137 0.000 2.626 250 N HA -0.108 4.632 4.740 0.000 0.000 0.193 250 N C 1.322 176.989 175.510 0.260 0.000 1.213 250 N CA 0.431 53.688 53.050 0.344 0.000 0.914 250 N CB 0.102 38.736 38.487 0.246 0.000 0.994 250 N HN 0.426 nan 8.380 nan 0.000 0.447 251 R N -0.898 119.674 120.500 0.120 0.000 2.397 251 R HA 0.129 4.469 4.340 0.000 0.000 0.241 251 R C 0.251 176.577 176.300 0.043 0.000 0.914 251 R CA 0.552 56.682 56.100 0.050 0.000 1.071 251 R CB 0.205 30.382 30.300 -0.205 0.000 1.116 251 R HN 0.175 nan 8.270 nan 0.000 0.524 252 V N -1.729 118.246 119.914 0.102 0.000 3.157 252 V HA 0.332 4.452 4.120 0.000 0.000 0.361 252 V C -0.417 175.784 176.094 0.178 0.000 1.421 252 V CA -0.001 62.364 62.300 0.107 0.000 1.213 252 V CB 0.037 31.866 31.823 0.009 0.000 1.164 252 V HN 0.312 nan 8.190 nan 0.000 0.559 253 T N -2.960 111.750 114.554 0.260 0.000 2.843 253 T HA 0.751 5.101 4.350 0.000 0.000 0.302 253 T C -1.096 173.775 174.700 0.286 0.000 1.232 253 T CA -0.445 61.827 62.100 0.286 0.000 1.009 253 T CB 2.984 72.089 68.868 0.395 0.000 1.254 253 T HN 0.325 nan 8.240 nan 0.000 0.504 254 Q N 0.256 120.204 119.800 0.247 0.000 2.451 254 Q HA 0.562 4.902 4.340 0.000 0.000 0.281 254 Q C -1.270 174.851 176.000 0.202 0.000 1.099 254 Q CA -1.005 54.891 55.803 0.155 0.000 0.806 254 Q CB 1.925 30.749 28.738 0.142 0.000 1.419 254 Q HN 0.944 nan 8.270 nan 0.000 0.427 255 H N -0.357 118.626 119.070 -0.144 0.000 3.012 255 H HA 0.453 5.009 4.556 0.000 0.000 0.367 255 H C -2.034 172.928 175.328 -0.611 0.000 1.211 255 H CA -0.660 55.081 56.048 -0.513 0.000 1.139 255 H CB 1.222 30.132 29.762 -1.420 0.000 1.838 255 H HN 0.683 nan 8.280 nan 0.000 0.550 256 Y N 1.050 120.812 120.300 -0.897 0.000 2.477 256 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 256 Y C -1.473 174.101 175.900 -0.543 0.000 0.981 256 Y CA -0.577 56.947 58.100 -0.960 0.000 1.033 256 Y CB 2.165 39.525 38.460 -1.833 0.000 1.245 256 Y HN 0.978 nan 8.280 nan 0.000 0.455 257 A N 5.213 127.870 122.820 -0.271 0.000 2.323 257 A HA 0.433 4.753 4.320 0.000 0.000 0.305 257 A C -1.079 176.489 177.584 -0.027 0.000 1.275 257 A CA -0.928 51.084 52.037 -0.043 0.000 0.804 257 A CB 0.074 19.078 19.000 0.006 0.000 1.152 257 A HN 0.774 nan 8.150 nan 0.000 0.487 258 N N 1.509 120.300 118.700 0.151 0.000 2.357 258 N HA 0.192 4.932 4.740 0.000 0.000 0.257 258 N C 0.214 175.723 175.510 -0.003 0.000 1.250 258 N CA 0.788 53.916 53.050 0.130 0.000 0.862 258 N CB 0.943 39.508 38.487 0.131 0.000 1.066 258 N HN 0.720 nan 8.380 nan 0.000 0.468 259 A N 2.182 124.916 122.820 -0.142 0.000 2.838 259 A HA 0.262 4.582 4.320 0.000 0.000 0.337 259 A C -0.351 177.020 177.584 -0.355 0.000 1.383 259 A CA -0.626 51.181 52.037 -0.384 0.000 0.985 259 A CB -0.256 18.560 19.000 -0.308 0.000 1.157 259 A HN 0.624 nan 8.150 nan 0.000 0.497 260 D N -0.477 119.687 120.400 -0.393 0.000 3.007 260 D HA 0.087 4.727 4.640 0.000 0.000 0.363 260 D C -0.357 175.891 176.300 -0.086 0.000 1.474 260 D CA -0.121 53.767 54.000 -0.187 0.000 0.767 260 D CB -1.058 39.712 40.800 -0.050 0.000 1.227 260 D HN 0.486 nan 8.370 nan 0.000 0.471 261 Y N -2.238 118.060 120.300 -0.005 0.000 2.610 261 Y HA 0.428 4.978 4.550 0.000 0.000 0.254 261 Y C 0.164 176.063 175.900 -0.002 0.000 1.110 261 Y CA -0.995 57.105 58.100 -0.001 0.000 1.238 261 Y CB 0.211 38.673 38.460 0.002 0.000 1.322 261 Y HN -0.104 nan 8.280 nan 0.000 0.547 262 L N 4.539 125.762 121.223 -0.001 0.000 2.467 262 L HA 0.147 4.487 4.340 0.000 0.000 0.270 262 L C -0.775 176.120 176.870 0.043 0.000 1.205 262 L CA -0.777 54.092 54.840 0.049 0.000 0.828 262 L CB 0.726 42.759 42.059 -0.044 0.000 1.101 262 L HN 0.145 nan 8.230 nan 0.000 0.479 263 P HA -0.045 nan 4.420 nan 0.000 0.241 263 P C 0.260 177.624 177.300 0.105 0.000 1.191 263 P CA 0.255 63.396 63.100 0.068 0.000 0.771 263 P CB 0.523 32.247 31.700 0.040 0.000 0.929 264 Q N 0.927 120.796 119.800 0.115 0.000 2.730 264 Q HA 0.022 4.362 4.340 0.000 0.000 0.255 264 Q C 0.117 176.202 176.000 0.142 0.000 1.155 264 Q CA 0.489 56.356 55.803 0.108 0.000 1.035 264 Q CB 0.128 28.924 28.738 0.097 0.000 1.335 264 Q HN 0.211 nan 8.270 nan 0.000 0.556 265 R N 0.325 120.869 120.500 0.072 0.000 2.720 265 R HA 0.692 5.032 4.340 0.000 0.000 0.272 265 R C -0.740 175.503 176.300 -0.094 0.000 0.991 265 R CA -0.883 55.254 56.100 0.062 0.000 1.010 265 R CB 1.165 31.511 30.300 0.077 0.000 1.141 265 R HN 0.502 nan 8.270 nan 0.000 0.494 266 R N 1.294 121.694 120.500 -0.168 0.000 2.522 266 R HA 0.492 4.832 4.340 0.000 0.000 0.283 266 R C -1.454 174.701 176.300 -0.241 0.000 1.074 266 R CA -0.397 55.504 56.100 -0.331 0.000 0.925 266 R CB 1.366 31.217 30.300 -0.748 0.000 1.205 266 R HN 0.765 nan 8.270 nan 0.000 0.436 267 I N 5.460 125.888 120.570 -0.237 0.000 2.436 267 I HA 0.452 4.622 4.170 0.000 0.000 0.289 267 I C -0.606 175.326 176.117 -0.309 0.000 1.010 267 I CA -0.805 60.362 61.300 -0.221 0.000 1.098 267 I CB 1.876 39.770 38.000 -0.178 0.000 1.266 267 I HN 0.432 nan 8.210 nan 0.000 0.434 268 M N 5.093 124.530 119.600 -0.272 0.000 2.457 268 M HA 0.470 4.950 4.480 0.000 0.000 0.300 268 M C -1.072 175.173 176.300 -0.091 0.000 1.141 268 M CA -0.674 54.463 55.300 -0.272 0.000 0.901 268 M CB 2.005 34.449 32.600 -0.259 0.000 1.687 268 M HN 0.390 nan 8.290 nan 0.000 0.449 269 H N 1.544 120.582 119.070 -0.054 0.000 2.469 269 H HA 0.586 5.142 4.556 0.000 0.000 0.342 269 H C -0.755 174.593 175.328 0.035 0.000 1.115 269 H CA -0.361 55.686 56.048 -0.003 0.000 1.204 269 H CB 1.933 31.701 29.762 0.011 0.000 1.492 269 H HN 0.486 nan 8.280 nan 0.000 0.499 270 R N 1.529 122.143 120.500 0.189 0.000 2.561 270 R HA 0.681 5.021 4.340 0.000 0.000 0.297 270 R C -1.250 175.122 176.300 0.120 0.000 0.969 270 R CA -0.928 55.268 56.100 0.161 0.000 0.879 270 R CB 1.374 31.797 30.300 0.206 0.000 1.178 270 R HN 0.711 nan 8.270 nan 0.000 0.445 271 A N 3.059 125.916 122.820 0.061 0.000 2.253 271 A HA 0.391 4.711 4.320 0.000 0.000 0.316 271 A C -0.604 176.975 177.584 -0.009 0.000 1.327 271 A CA -0.497 51.560 52.037 0.033 0.000 0.917 271 A CB 0.953 19.955 19.000 0.003 0.000 1.162 271 A HN 0.686 nan 8.150 nan 0.000 0.535 272 T N 3.298 117.891 114.554 0.064 0.000 2.767 272 T HA 0.532 4.882 4.350 0.000 0.000 0.288 272 T C -0.074 174.645 174.700 0.032 0.000 0.963 272 T CA 0.128 62.258 62.100 0.050 0.000 1.019 272 T CB 0.397 69.368 68.868 0.172 0.000 0.923 272 T HN 0.437 nan 8.240 nan 0.000 0.468 273 I N 3.621 124.162 120.570 -0.048 0.000 2.362 273 I HA 0.311 4.481 4.170 0.000 0.000 0.289 273 I C 0.127 176.246 176.117 0.002 0.000 0.994 273 I CA -0.902 60.390 61.300 -0.014 0.000 1.158 273 I CB 1.297 39.259 38.000 -0.064 0.000 1.315 273 I HN 0.391 nan 8.210 nan 0.000 0.451 274 L N 5.419 126.673 121.223 0.052 0.000 2.456 274 L HA 0.358 4.698 4.340 0.000 0.000 0.272 274 L C 0.902 177.796 176.870 0.040 0.000 1.189 274 L CA 0.143 55.011 54.840 0.047 0.000 0.846 274 L CB 0.428 42.533 42.059 0.077 0.000 1.111 274 L HN 0.743 nan 8.230 nan 0.000 0.475 275 G N 0.860 109.675 108.800 0.025 0.000 3.013 275 G HA2 0.459 4.419 3.960 0.000 0.000 0.278 275 G HA3 0.459 4.419 3.960 0.000 0.000 0.278 275 G C -1.046 173.876 174.900 0.036 0.000 1.353 275 G CA -0.508 44.611 45.100 0.033 0.000 1.043 275 G HN 0.627 nan 8.290 nan 0.000 0.523 276 D N -0.776 119.652 120.400 0.047 0.000 2.315 276 D HA 0.177 4.817 4.640 0.000 0.000 0.275 276 D C 0.077 176.413 176.300 0.060 0.000 1.218 276 D CA -0.416 53.621 54.000 0.061 0.000 1.040 276 D CB 0.381 41.236 40.800 0.091 0.000 1.123 276 D HN 0.356 nan 8.370 nan 0.000 0.541 277 K N 0.546 121.003 120.400 0.095 0.000 2.248 277 K HA 0.261 4.581 4.320 0.000 0.000 0.281 277 K C -2.293 174.398 176.600 0.152 0.000 1.054 277 K CA -1.833 54.523 56.287 0.115 0.000 0.903 277 K CB 0.755 33.321 32.500 0.111 0.000 1.077 277 K HN 0.289 nan 8.250 nan 0.000 0.474 278 P HA 0.026 nan 4.420 nan 0.000 0.268 278 P C -1.056 176.272 177.300 0.046 0.000 1.204 278 P CA 0.125 63.131 63.100 -0.157 0.000 0.768 278 P CB 0.127 31.581 31.700 -0.410 0.000 0.842 279 F N 1.324 121.222 119.950 -0.087 0.000 2.668 279 F HA 0.636 5.163 4.527 0.000 0.000 0.309 279 F C -1.778 174.044 175.800 0.038 0.000 1.117 279 F CA -1.629 56.368 58.000 -0.004 0.000 0.951 279 F CB 0.916 39.907 39.000 -0.015 0.000 1.323 279 F HN 0.222 nan 8.300 nan 0.000 0.451 280 Y N 1.455 121.825 120.300 0.116 0.000 2.496 280 Y HA 0.879 5.429 4.550 0.000 0.000 0.331 280 Y C 0.177 176.202 175.900 0.208 0.000 1.140 280 Y CA -0.022 58.099 58.100 0.035 0.000 1.166 280 Y CB 1.428 39.912 38.460 0.039 0.000 1.249 280 Y HN 1.183 nan 8.280 nan 0.000 0.479 281 R N 1.470 121.388 120.500 -0.971 0.000 2.873 281 R HA 0.954 5.294 4.340 0.000 0.000 0.093 281 R C -1.110 174.665 176.300 -0.875 0.000 0.634 281 R CA 0.208 55.946 56.100 -0.603 0.000 0.452 281 R CB -0.206 30.011 30.300 -0.139 0.000 0.377 281 R HN 1.385 nan 8.270 nan 0.000 0.326 282 A N 0.000 122.569 122.820 -0.418 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 282 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486