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 1p1b_1_C DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.278 176.300 -0.037 0.000 0.893 43 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 43 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 44 W N 4.299 125.595 121.300 -0.006 0.000 2.468 44 W HA -0.065 4.595 4.660 -0.001 0.000 0.262 44 W C 0.258 176.762 176.519 -0.026 0.000 1.241 44 W CA 1.304 58.639 57.345 -0.017 0.000 1.232 44 W CB 0.206 29.655 29.460 -0.019 0.000 1.124 44 W HN 0.556 nan 8.180 nan 0.000 0.597 45 E N 0.941 120.676 120.200 -0.775 0.000 2.444 45 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 45 E C 1.376 177.766 176.600 -0.349 0.000 1.041 45 E CA 0.381 56.340 56.400 -0.735 0.000 0.883 45 E CB -0.763 28.314 29.700 -1.039 0.000 1.024 45 E HN 0.002 nan 8.360 nan 0.000 0.470 46 T N 2.628 117.004 114.554 -0.298 0.000 2.665 46 T HA -0.116 4.233 4.350 -0.000 0.000 0.268 46 T C -0.858 173.554 174.700 -0.480 0.000 1.035 46 T CA 1.967 63.827 62.100 -0.400 0.000 1.151 46 T CB -1.053 67.623 68.868 -0.320 0.000 0.862 46 T HN 0.242 nan 8.240 nan 0.000 0.438 47 P HA -0.107 nan 4.420 nan 0.000 0.216 47 P C 1.078 178.379 177.300 0.001 0.000 1.150 47 P CA 1.085 64.148 63.100 -0.063 0.000 0.843 47 P CB -0.137 31.587 31.700 0.041 0.000 0.787 48 Y N -1.202 119.010 120.300 -0.147 0.000 2.263 48 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 48 Y C 2.194 178.026 175.900 -0.113 0.000 1.130 48 Y CA 0.991 59.023 58.100 -0.113 0.000 1.179 48 Y CB -0.344 38.019 38.460 -0.162 0.000 0.998 48 Y HN -0.215 nan 8.280 nan 0.000 0.532 49 M N -0.092 119.364 119.600 -0.239 0.000 2.213 49 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 49 M C 1.795 178.018 176.300 -0.128 0.000 1.062 49 M CA 1.653 56.796 55.300 -0.262 0.000 1.105 49 M CB -1.177 31.277 32.600 -0.243 0.000 1.385 49 M HN 0.415 nan 8.290 nan 0.000 0.417 50 H N -2.058 116.937 119.070 -0.126 0.000 2.428 50 H HA -0.041 4.514 4.556 -0.000 0.000 0.296 50 H C 2.292 177.559 175.328 -0.101 0.000 1.062 50 H CA 1.163 57.160 56.048 -0.084 0.000 1.350 50 H CB 0.166 29.905 29.762 -0.038 0.000 1.403 50 H HN 0.411 nan 8.280 nan 0.000 0.533 51 S N 0.855 116.550 115.700 -0.008 0.000 2.368 51 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 51 S C 2.079 176.602 174.600 -0.129 0.000 1.030 51 S CA 0.793 58.958 58.200 -0.057 0.000 0.999 51 S CB -0.297 62.875 63.200 -0.046 0.000 0.844 51 S HN 0.317 nan 8.310 nan 0.000 0.459 52 L N 1.180 122.247 121.223 -0.261 0.000 2.093 52 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 52 L C 3.136 179.944 176.870 -0.105 0.000 1.085 52 L CA 1.167 55.871 54.840 -0.227 0.000 0.755 52 L CB -0.808 41.048 42.059 -0.337 0.000 0.904 52 L HN 0.461 nan 8.230 nan 0.000 0.435 53 A N 0.219 122.996 122.820 -0.072 0.000 1.873 53 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 53 A C 2.565 180.127 177.584 -0.036 0.000 1.186 53 A CA 1.672 53.693 52.037 -0.027 0.000 0.616 53 A CB -0.768 18.241 19.000 0.015 0.000 0.823 53 A HN 0.371 nan 8.150 nan 0.000 0.442 54 A N -0.168 122.631 122.820 -0.035 0.000 1.940 54 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 54 A C 2.476 180.039 177.584 -0.035 0.000 1.176 54 A CA 2.174 54.189 52.037 -0.037 0.000 0.631 54 A CB -0.943 18.041 19.000 -0.027 0.000 0.814 54 A HN 1.043 nan 8.150 nan 0.000 0.446 55 A N -0.283 122.515 122.820 -0.036 0.000 1.898 55 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 55 A C 2.459 180.033 177.584 -0.018 0.000 1.181 55 A CA 1.878 53.898 52.037 -0.028 0.000 0.620 55 A CB -0.914 18.065 19.000 -0.034 0.000 0.819 55 A HN 1.057 nan 8.150 nan 0.000 0.442 56 A N -0.666 122.144 122.820 -0.016 0.000 2.014 56 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 56 A C 2.117 179.691 177.584 -0.016 0.000 1.163 56 A CA 1.595 53.632 52.037 -0.001 0.000 0.652 56 A CB -0.521 18.485 19.000 0.010 0.000 0.808 56 A HN 1.035 nan 8.150 nan 0.000 0.449 57 A N 0.041 122.837 122.820 -0.040 0.000 2.308 57 A HA 0.270 4.589 4.320 -0.000 0.000 0.217 57 A C 1.943 179.496 177.584 -0.051 0.000 1.216 57 A CA 0.949 52.949 52.037 -0.062 0.000 0.864 57 A CB -0.644 18.301 19.000 -0.091 0.000 0.902 57 A HN 0.832 nan 8.150 nan 0.000 0.499 58 S N 0.258 115.937 115.700 -0.034 0.000 2.537 58 S HA -0.098 4.371 4.470 -0.000 0.000 0.240 58 S C 1.331 175.915 174.600 -0.027 0.000 0.981 58 S CA 0.866 59.049 58.200 -0.029 0.000 0.948 58 S CB -0.254 62.934 63.200 -0.020 0.000 0.759 58 S HN 0.598 nan 8.310 nan 0.000 0.531 59 R N 0.533 121.016 120.500 -0.029 0.000 2.509 59 R HA 0.356 4.696 4.340 -0.000 0.000 0.297 59 R C 1.436 177.711 176.300 -0.041 0.000 0.951 59 R CA 0.280 56.363 56.100 -0.029 0.000 1.103 59 R CB -0.401 29.888 30.300 -0.019 0.000 1.283 59 R HN 0.448 nan 8.270 nan 0.000 0.534 60 G N 1.213 109.980 108.800 -0.056 0.000 2.578 60 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.275 60 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.275 60 G C 0.574 175.436 174.900 -0.064 0.000 1.271 60 G CA 0.426 45.480 45.100 -0.076 0.000 0.941 60 G HN 0.661 nan 8.290 nan 0.000 0.564 61 G N -0.662 108.097 108.800 -0.067 0.000 2.527 61 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.268 61 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.268 61 G C 0.355 175.228 174.900 -0.046 0.000 1.175 61 G CA 1.375 46.437 45.100 -0.063 0.000 0.962 61 G HN 1.653 nan 8.290 nan 0.000 0.560 62 R N -0.460 119.996 120.500 -0.073 0.000 2.265 62 R HA 0.580 4.920 4.340 -0.000 0.000 0.319 62 R C -0.560 175.806 176.300 0.111 0.000 1.006 62 R CA -0.430 55.645 56.100 -0.041 0.000 0.880 62 R CB 1.147 31.245 30.300 -0.337 0.000 1.077 62 R HN 0.496 nan 8.270 nan 0.000 0.454 63 V N 6.361 126.398 119.914 0.205 0.000 2.448 63 V HA 0.331 4.450 4.120 -0.000 0.000 0.295 63 V C -0.746 175.523 176.094 0.292 0.000 1.025 63 V CA -0.893 61.532 62.300 0.207 0.000 0.859 63 V CB 1.610 33.469 31.823 0.061 0.000 0.988 63 V HN 0.617 nan 8.190 nan 0.000 0.431 64 L N 4.803 126.049 121.223 0.039 0.000 2.272 64 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 64 L C -0.172 176.689 176.870 -0.014 0.000 1.032 64 L CA 0.306 55.044 54.840 -0.170 0.000 0.810 64 L CB 1.313 42.775 42.059 -0.996 0.000 1.205 64 L HN 0.817 nan 8.230 nan 0.000 0.422 65 E N 4.048 124.306 120.200 0.097 0.000 2.199 65 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 65 E C -1.697 174.896 176.600 -0.012 0.000 0.882 65 E CA -0.830 55.618 56.400 0.080 0.000 0.759 65 E CB 1.789 31.629 29.700 0.233 0.000 1.148 65 E HN 0.482 nan 8.360 nan 0.000 0.412 66 V N 4.310 124.154 119.914 -0.117 0.000 2.348 66 V HA 0.617 4.737 4.120 -0.000 0.000 0.270 66 V C 0.350 176.419 176.094 -0.042 0.000 1.037 66 V CA 0.409 62.597 62.300 -0.186 0.000 0.872 66 V CB 0.578 32.014 31.823 -0.646 0.000 1.002 66 V HN 0.930 nan 8.190 nan 0.000 0.464 67 G N 4.073 112.875 108.800 0.003 0.000 3.409 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 67 G C -0.319 174.583 174.900 0.003 0.000 1.017 67 G CA 0.049 45.144 45.100 -0.008 0.000 0.854 67 G HN 0.698 nan 8.290 nan 0.000 0.508 68 F N 2.986 122.837 119.950 -0.166 0.000 2.179 68 F HA 0.336 4.863 4.527 -0.000 0.000 0.292 68 F C 2.277 177.922 175.800 -0.258 0.000 1.089 68 F CA 2.337 60.193 58.000 -0.240 0.000 1.295 68 F CB -0.009 38.836 39.000 -0.260 0.000 1.041 68 F HN 1.742 nan 8.300 nan 0.000 0.487 69 G N 1.071 109.688 108.800 -0.305 0.000 2.591 69 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.298 69 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.298 69 G C 0.504 175.089 174.900 -0.525 0.000 1.195 69 G CA 0.416 45.286 45.100 -0.383 0.000 0.989 69 G HN 0.222 nan 8.290 nan 0.000 0.551 70 M N 1.683 120.990 119.600 -0.489 0.000 2.431 70 M HA 0.481 4.961 4.480 -0.000 0.000 0.237 70 M C 1.967 177.890 176.300 -0.628 0.000 1.130 70 M CA 0.935 55.961 55.300 -0.456 0.000 1.002 70 M CB -0.824 31.623 32.600 -0.255 0.000 1.524 70 M HN 2.187 nan 8.290 nan 0.000 0.482 71 A N 0.093 122.324 122.820 -0.982 0.000 2.899 71 A HA -0.199 4.121 4.320 -0.000 0.000 0.257 71 A C 1.310 178.662 177.584 -0.387 0.000 1.335 71 A CA 0.838 52.283 52.037 -0.987 0.000 0.924 71 A CB -2.151 16.125 19.000 -1.208 0.000 1.105 71 A HN 0.402 nan 8.150 nan 0.000 0.765 72 I N -1.042 119.364 120.570 -0.274 0.000 2.142 72 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 72 I C 2.862 178.991 176.117 0.019 0.000 1.078 72 I CA 2.168 63.407 61.300 -0.101 0.000 1.343 72 I CB -1.714 36.192 38.000 -0.157 0.000 1.046 72 I HN 0.635 nan 8.210 nan 0.000 0.405 73 A N 0.771 123.563 122.820 -0.047 0.000 1.898 73 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 73 A C 2.545 180.182 177.584 0.088 0.000 1.183 73 A CA 1.445 53.501 52.037 0.032 0.000 0.622 73 A CB -0.771 18.205 19.000 -0.039 0.000 0.824 73 A HN 0.391 nan 8.150 nan 0.000 0.444 74 A N -0.496 122.354 122.820 0.050 0.000 2.024 74 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 74 A C 2.344 180.212 177.584 0.474 0.000 1.164 74 A CA 2.077 54.282 52.037 0.280 0.000 0.643 74 A CB -0.642 18.352 19.000 -0.010 0.000 0.806 74 A HN 0.427 nan 8.150 nan 0.000 0.451 75 S N -1.173 114.721 115.700 0.324 0.000 2.414 75 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 75 S C 2.050 176.778 174.600 0.213 0.000 1.022 75 S CA 1.194 59.641 58.200 0.412 0.000 0.958 75 S CB -0.162 63.230 63.200 0.320 0.000 0.797 75 S HN 0.660 nan 8.310 nan 0.000 0.493 76 R N 1.752 122.316 120.500 0.105 0.000 2.090 76 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 76 R C 1.866 178.163 176.300 -0.005 0.000 1.110 76 R CA 1.218 57.285 56.100 -0.057 0.000 0.973 76 R CB -1.070 29.144 30.300 -0.142 0.000 0.869 76 R HN 0.208 nan 8.270 nan 0.000 0.440 77 V N 1.030 120.968 119.914 0.040 0.000 2.287 77 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 77 V C 2.230 178.298 176.094 -0.044 0.000 1.053 77 V CA 1.932 64.200 62.300 -0.052 0.000 1.027 77 V CB -0.529 31.201 31.823 -0.155 0.000 0.646 77 V HN 0.394 nan 8.190 nan 0.000 0.447 78 Q N 0.342 120.213 119.800 0.118 0.000 2.368 78 Q HA -0.187 4.153 4.340 -0.000 0.000 0.210 78 Q C 1.840 177.958 176.000 0.197 0.000 0.982 78 Q CA 1.236 57.168 55.803 0.214 0.000 0.884 78 Q CB -0.256 28.668 28.738 0.311 0.000 0.933 78 Q HN 0.922 nan 8.270 nan 0.000 0.460 79 Q N -1.000 118.858 119.800 0.097 0.000 2.375 79 Q HA 0.575 4.915 4.340 -0.000 0.000 0.316 79 Q C -0.435 175.579 176.000 0.024 0.000 0.927 79 Q CA -0.339 55.509 55.803 0.074 0.000 1.029 79 Q CB 0.528 29.281 28.738 0.026 0.000 1.202 79 Q HN -0.006 nan 8.270 nan 0.000 0.431 80 A N 1.265 124.075 122.820 -0.016 0.000 2.423 80 A HA 0.651 4.971 4.320 -0.000 0.000 0.304 80 A C -2.611 174.874 177.584 -0.165 0.000 1.104 80 A CA -2.018 49.972 52.037 -0.077 0.000 0.757 80 A CB 1.199 20.138 19.000 -0.103 0.000 1.313 80 A HN 0.134 nan 8.150 nan 0.000 0.423 81 P HA 0.157 nan 4.420 nan 0.000 0.246 81 P C -0.361 176.796 177.300 -0.237 0.000 1.675 81 P CA 0.228 63.248 63.100 -0.135 0.000 0.908 81 P CB -0.641 31.025 31.700 -0.056 0.000 1.890 82 I N 0.311 120.595 120.570 -0.476 0.000 2.764 82 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 82 I C 1.650 177.560 176.117 -0.343 0.000 1.045 82 I CA 0.064 61.127 61.300 -0.394 0.000 1.340 82 I CB 0.848 38.618 38.000 -0.383 0.000 1.436 82 I HN -0.083 nan 8.210 nan 0.000 0.567 83 K N 2.107 122.438 120.400 -0.114 0.000 2.159 83 K HA 0.234 4.554 4.320 -0.000 0.000 0.210 83 K C -0.240 176.428 176.600 0.113 0.000 1.026 83 K CA 0.509 56.802 56.287 0.010 0.000 0.959 83 K CB 0.301 32.804 32.500 0.005 0.000 0.890 83 K HN 0.598 nan 8.250 nan 0.000 0.459 84 E N -0.370 119.924 120.200 0.157 0.000 2.288 84 E HA 0.182 4.532 4.350 -0.000 0.000 0.268 84 E C -1.434 175.429 176.600 0.438 0.000 0.885 84 E CA -0.456 56.139 56.400 0.324 0.000 0.767 84 E CB 2.334 32.303 29.700 0.447 0.000 1.220 84 E HN 0.234 nan 8.360 nan 0.000 0.427 85 H N 2.399 121.707 119.070 0.396 0.000 2.786 85 H HA 0.198 4.754 4.556 -0.000 0.000 0.284 85 H C -1.329 174.297 175.328 0.497 0.000 1.104 85 H CA -0.951 55.336 56.048 0.398 0.000 1.339 85 H CB 0.528 30.481 29.762 0.318 0.000 1.427 85 H HN 0.383 nan 8.280 nan 0.000 0.497 86 W N 6.405 127.918 121.300 0.356 0.000 2.331 86 W HA 0.272 4.931 4.660 -0.000 0.000 0.306 86 W C -0.345 176.234 176.519 0.101 0.000 1.162 86 W CA -0.863 56.621 57.345 0.231 0.000 1.232 86 W CB 0.251 29.938 29.460 0.378 0.000 1.235 86 W HN 0.464 nan 8.180 nan 0.000 0.479 87 I N 4.259 124.927 120.570 0.162 0.000 2.499 87 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 87 I C -1.065 175.100 176.117 0.080 0.000 1.048 87 I CA -1.085 60.251 61.300 0.060 0.000 1.062 87 I CB 0.846 38.790 38.000 -0.094 0.000 1.238 87 I HN 0.274 nan 8.210 nan 0.000 0.426 88 I N 5.965 126.591 120.570 0.092 0.000 2.428 88 I HA 0.577 4.746 4.170 -0.000 0.000 0.289 88 I C -0.254 175.932 176.117 0.116 0.000 1.019 88 I CA -0.239 61.128 61.300 0.111 0.000 1.351 88 I CB 1.356 39.408 38.000 0.088 0.000 1.412 88 I HN 0.653 nan 8.210 nan 0.000 0.513 89 E N 4.115 124.414 120.200 0.164 0.000 2.335 89 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 89 E C -0.301 176.356 176.600 0.096 0.000 0.918 89 E CA -0.779 55.725 56.400 0.173 0.000 0.765 89 E CB 1.451 31.324 29.700 0.288 0.000 1.218 89 E HN 0.693 nan 8.360 nan 0.000 0.425 90 C N 3.236 122.561 119.300 0.040 0.000 2.700 90 C HA 0.429 4.889 4.460 -0.000 0.000 0.297 90 C C 0.837 175.814 174.990 -0.021 0.000 1.293 90 C CA -0.371 58.629 59.018 -0.031 0.000 1.756 90 C CB -0.672 27.046 27.740 -0.037 0.000 2.210 90 C HN 0.692 nan 8.230 nan 0.000 0.553 91 N N 2.146 120.863 118.700 0.029 0.000 2.475 91 N HA 0.017 4.756 4.740 -0.000 0.000 0.267 91 N C -0.244 175.315 175.510 0.081 0.000 1.169 91 N CA 0.391 53.462 53.050 0.035 0.000 0.947 91 N CB 0.796 39.301 38.487 0.030 0.000 1.061 91 N HN 0.403 nan 8.380 nan 0.000 0.466 92 D N 2.972 123.400 120.400 0.047 0.000 2.144 92 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 92 D C 1.803 178.167 176.300 0.107 0.000 0.984 92 D CA 1.325 55.369 54.000 0.073 0.000 0.834 92 D CB -0.148 40.668 40.800 0.028 0.000 0.955 92 D HN 0.749 nan 8.370 nan 0.000 0.465 93 G N 0.410 109.253 108.800 0.071 0.000 2.402 93 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 93 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 93 G C 1.700 176.646 174.900 0.075 0.000 1.162 93 G CA 0.552 45.690 45.100 0.062 0.000 0.777 93 G HN 0.239 nan 8.290 nan 0.000 0.539 94 V N 0.054 120.021 119.914 0.089 0.000 2.548 94 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 94 V C 2.245 178.403 176.094 0.108 0.000 1.055 94 V CA 1.148 63.514 62.300 0.110 0.000 1.065 94 V CB -0.524 31.361 31.823 0.104 0.000 0.681 94 V HN 0.358 nan 8.190 nan 0.000 0.462 95 F N 0.762 120.704 119.950 -0.012 0.000 2.293 95 F HA -0.165 4.361 4.527 -0.000 0.000 0.300 95 F C 2.458 178.217 175.800 -0.069 0.000 1.086 95 F CA 1.918 59.880 58.000 -0.062 0.000 1.375 95 F CB 0.046 39.013 39.000 -0.055 0.000 1.045 95 F HN 0.152 nan 8.300 nan 0.000 0.516 96 Q N -0.046 119.762 119.800 0.013 0.000 2.137 96 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 96 Q C 2.376 178.320 176.000 -0.094 0.000 0.960 96 Q CA 0.823 56.604 55.803 -0.037 0.000 0.847 96 Q CB -0.118 28.645 28.738 0.042 0.000 0.915 96 Q HN 0.320 nan 8.270 nan 0.000 0.448 97 R N 0.177 120.654 120.500 -0.038 0.000 2.081 97 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 97 R C 2.434 178.694 176.300 -0.067 0.000 1.131 97 R CA 1.347 57.464 56.100 0.028 0.000 0.960 97 R CB -0.449 29.927 30.300 0.126 0.000 0.856 97 R HN 0.304 nan 8.270 nan 0.000 0.436 98 L N 1.483 122.481 121.223 -0.375 0.000 1.989 98 L HA -0.218 4.121 4.340 -0.000 0.000 0.211 98 L C 2.115 178.661 176.870 -0.541 0.000 1.071 98 L CA 1.819 56.096 54.840 -0.939 0.000 0.749 98 L CB -0.696 40.637 42.059 -1.210 0.000 0.890 98 L HN 0.141 nan 8.230 nan 0.000 0.431 99 Q N -0.424 119.034 119.800 -0.569 0.000 2.133 99 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 99 Q C 2.067 177.961 176.000 -0.177 0.000 0.991 99 Q CA 2.145 57.716 55.803 -0.387 0.000 0.867 99 Q CB -0.239 28.307 28.738 -0.320 0.000 0.911 99 Q HN 0.688 nan 8.270 nan 0.000 0.417 100 N N -0.779 117.862 118.700 -0.098 0.000 2.207 100 N HA -0.148 4.591 4.740 -0.000 0.000 0.182 100 N C 1.398 176.928 175.510 0.033 0.000 1.020 100 N CA 0.912 53.949 53.050 -0.022 0.000 0.858 100 N CB -0.263 38.232 38.487 0.013 0.000 0.991 100 N HN 0.340 nan 8.380 nan 0.000 0.427 101 W N 2.596 123.822 121.300 -0.122 0.000 2.335 101 W HA -0.123 4.537 4.660 0.000 0.000 0.311 101 W C 2.427 178.892 176.519 -0.088 0.000 1.213 101 W CA 2.153 59.465 57.345 -0.055 0.000 1.274 101 W CB -0.358 29.118 29.460 0.028 0.000 1.148 101 W HN 0.034 nan 8.180 nan 0.000 0.498 102 A N -0.105 122.720 122.820 0.009 0.000 1.986 102 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 102 A C 1.767 179.212 177.584 -0.231 0.000 1.171 102 A CA 1.686 53.620 52.037 -0.172 0.000 0.640 102 A CB -0.942 17.991 19.000 -0.111 0.000 0.811 102 A HN 0.303 nan 8.150 nan 0.000 0.451 103 L N -0.421 120.700 121.223 -0.170 0.000 2.622 103 L HA -0.026 4.314 4.340 -0.000 0.000 0.233 103 L C 1.938 178.707 176.870 -0.167 0.000 1.156 103 L CA 1.971 56.725 54.840 -0.142 0.000 0.866 103 L CB -0.618 41.383 42.059 -0.096 0.000 0.980 103 L HN 0.739 nan 8.230 nan 0.000 0.448 104 K N -2.997 117.254 120.400 -0.249 0.000 2.483 104 K HA 0.184 4.503 4.320 -0.000 0.000 0.206 104 K C 0.161 176.568 176.600 -0.322 0.000 1.086 104 K CA -0.430 55.714 56.287 -0.238 0.000 1.052 104 K CB 0.592 32.980 32.500 -0.186 0.000 0.904 104 K HN -0.030 nan 8.250 nan 0.000 0.557 105 Q N 2.218 121.754 119.800 -0.440 0.000 2.340 105 Q HA 0.154 4.494 4.340 -0.000 0.000 0.249 105 Q C -1.644 174.189 176.000 -0.278 0.000 0.957 105 Q CA -2.147 53.387 55.803 -0.448 0.000 0.882 105 Q CB 0.870 29.246 28.738 -0.603 0.000 1.235 105 Q HN 0.062 nan 8.270 nan 0.000 0.439 106 P HA -0.030 nan 4.420 nan 0.000 0.241 106 P C -0.727 176.204 177.300 -0.614 0.000 1.191 106 P CA 0.768 63.623 63.100 -0.408 0.000 0.771 106 P CB 0.421 31.855 31.700 -0.444 0.000 0.929 107 H N -0.710 118.337 119.070 -0.038 0.000 2.840 107 H HA 0.308 4.864 4.556 -0.000 0.000 0.340 107 H C -0.209 175.144 175.328 0.042 0.000 1.004 107 H CA -1.041 55.016 56.048 0.015 0.000 1.288 107 H CB 1.359 31.147 29.762 0.043 0.000 1.607 107 H HN -0.245 nan 8.280 nan 0.000 0.522 108 K N 2.582 123.067 120.400 0.142 0.000 2.359 108 K HA -0.070 4.250 4.320 -0.000 0.000 0.256 108 K C -0.984 175.708 176.600 0.154 0.000 1.194 108 K CA 0.216 56.566 56.287 0.106 0.000 1.234 108 K CB -0.251 32.319 32.500 0.116 0.000 0.776 108 K HN 0.321 nan 8.250 nan 0.000 0.504 109 V N 5.484 125.439 119.914 0.069 0.000 2.481 109 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 109 V C -0.290 175.783 176.094 -0.035 0.000 1.042 109 V CA -0.816 61.532 62.300 0.079 0.000 0.928 109 V CB 1.803 33.638 31.823 0.020 0.000 0.986 109 V HN 0.532 nan 8.190 nan 0.000 0.462 110 V N 6.731 126.590 119.914 -0.092 0.000 2.289 110 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 110 V C -2.496 173.468 176.094 -0.216 0.000 1.026 110 V CA -1.727 60.388 62.300 -0.309 0.000 0.807 110 V CB 1.308 32.593 31.823 -0.898 0.000 1.044 110 V HN 0.759 nan 8.190 nan 0.000 0.443 111 P HA 0.328 nan 4.420 nan 0.000 0.276 111 P C -0.900 176.473 177.300 0.121 0.000 1.235 111 P CA -0.272 62.791 63.100 -0.061 0.000 0.772 111 P CB 0.843 32.386 31.700 -0.262 0.000 0.871 112 L N 3.573 124.928 121.223 0.221 0.000 2.345 112 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 112 L C 0.394 177.341 176.870 0.130 0.000 0.999 112 L CA -0.688 54.242 54.840 0.149 0.000 0.849 112 L CB 1.133 43.258 42.059 0.109 0.000 1.220 112 L HN 0.235 nan 8.230 nan 0.000 0.422 113 K N 2.490 122.767 120.400 -0.205 0.000 2.322 113 K HA 0.708 5.028 4.320 -0.000 0.000 0.283 113 K C 0.260 176.661 176.600 -0.332 0.000 1.042 113 K CA 0.553 56.402 56.287 -0.730 0.000 0.958 113 K CB 0.693 32.303 32.500 -1.483 0.000 0.984 113 K HN 0.737 nan 8.250 nan 0.000 0.473 114 G N 2.087 110.744 108.800 -0.239 0.000 2.353 114 G HA2 0.006 3.966 3.960 -0.000 0.000 0.424 114 G HA3 0.006 3.966 3.960 -0.000 0.000 0.424 114 G C -1.459 173.395 174.900 -0.077 0.000 1.320 114 G CA -0.963 44.052 45.100 -0.143 0.000 0.995 114 G HN 0.556 nan 8.290 nan 0.000 0.580 115 L N 1.402 122.567 121.223 -0.095 0.000 2.371 115 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 115 L C 2.171 178.985 176.870 -0.093 0.000 1.124 115 L CA -0.663 54.099 54.840 -0.129 0.000 0.816 115 L CB 0.821 42.744 42.059 -0.227 0.000 1.129 115 L HN 0.893 nan 8.230 nan 0.000 0.448 116 W N 1.497 122.766 121.300 -0.052 0.000 2.387 116 W HA -0.152 4.508 4.660 -0.001 0.000 0.272 116 W C 0.906 177.397 176.519 -0.048 0.000 1.224 116 W CA 0.532 57.829 57.345 -0.081 0.000 1.210 116 W CB -0.362 28.992 29.460 -0.176 0.000 1.125 116 W HN 0.644 nan 8.180 nan 0.000 0.572 117 E N 1.248 121.045 120.200 -0.671 0.000 2.153 117 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 117 E C 2.238 178.744 176.600 -0.157 0.000 0.988 117 E CA 2.494 58.503 56.400 -0.652 0.000 0.811 117 E CB -0.274 28.974 29.700 -0.753 0.000 0.746 117 E HN 0.594 nan 8.360 nan 0.000 0.466 118 E N -0.369 119.758 120.200 -0.122 0.000 2.244 118 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 118 E C 2.052 178.653 176.600 0.002 0.000 0.939 118 E CA 0.490 56.863 56.400 -0.045 0.000 0.884 118 E CB -0.006 29.653 29.700 -0.068 0.000 0.850 118 E HN 0.075 nan 8.360 nan 0.000 0.481 119 V N 2.335 122.256 119.914 0.012 0.000 2.323 119 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 119 V C 2.681 178.815 176.094 0.066 0.000 1.041 119 V CA 1.843 64.171 62.300 0.046 0.000 1.025 119 V CB -0.713 31.146 31.823 0.060 0.000 0.656 119 V HN 0.377 nan 8.190 nan 0.000 0.451 120 A N 0.856 123.696 122.820 0.034 0.000 1.917 120 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 120 A C 0.475 178.026 177.584 -0.054 0.000 1.182 120 A CA 2.311 54.278 52.037 -0.116 0.000 0.633 120 A CB -2.051 16.617 19.000 -0.553 0.000 0.819 120 A HN 0.545 nan 8.150 nan 0.000 0.448 121 P HA -0.124 nan 4.420 nan 0.000 0.223 121 P C 1.372 178.753 177.300 0.135 0.000 1.144 121 P CA 1.831 65.057 63.100 0.210 0.000 0.783 121 P CB -0.276 31.547 31.700 0.205 0.000 0.771 122 T N -4.875 109.742 114.554 0.104 0.000 3.060 122 T HA 0.115 4.465 4.350 -0.000 0.000 0.249 122 T C 0.581 175.347 174.700 0.110 0.000 1.079 122 T CA -0.034 62.122 62.100 0.093 0.000 1.013 122 T CB -0.413 68.501 68.868 0.078 0.000 0.975 122 T HN -0.231 nan 8.240 nan 0.000 0.518 123 L N 3.531 124.839 121.223 0.143 0.000 2.350 123 L HA 0.535 4.874 4.340 -0.000 0.000 0.275 123 L C -2.041 174.873 176.870 0.075 0.000 1.099 123 L CA -2.613 52.320 54.840 0.156 0.000 0.808 123 L CB 0.807 43.041 42.059 0.293 0.000 1.149 123 L HN 0.119 nan 8.230 nan 0.000 0.442 124 P HA 0.151 nan 4.420 nan 0.000 0.278 124 P C -0.791 176.522 177.300 0.022 0.000 1.238 124 P CA -0.653 62.416 63.100 -0.051 0.000 0.794 124 P CB 0.695 32.309 31.700 -0.144 0.000 0.955 125 D N 0.870 121.296 120.400 0.042 0.000 2.443 125 D HA 0.184 4.824 4.640 -0.000 0.000 0.234 125 D C 1.334 177.658 176.300 0.041 0.000 1.172 125 D CA 1.505 55.536 54.000 0.053 0.000 0.878 125 D CB -0.277 40.545 40.800 0.036 0.000 1.204 125 D HN 0.645 nan 8.370 nan 0.000 0.453 126 G N 1.104 109.924 108.800 0.033 0.000 2.424 126 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.290 126 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.290 126 G C 0.646 175.510 174.900 -0.059 0.000 0.912 126 G CA 1.147 46.242 45.100 -0.009 0.000 1.142 126 G HN 0.725 nan 8.290 nan 0.000 0.501 127 H N -1.109 117.817 119.070 -0.239 0.000 2.592 127 H HA 0.465 5.021 4.556 -0.000 0.000 0.265 127 H C 0.540 175.267 175.328 -1.001 0.000 0.955 127 H CA 0.275 55.929 56.048 -0.657 0.000 1.175 127 H CB 0.223 29.423 29.762 -0.936 0.000 1.433 127 H HN 0.398 nan 8.280 nan 0.000 0.537 128 F N -0.539 119.314 119.950 -0.161 0.000 2.546 128 F HA 0.255 4.781 4.527 -0.000 0.000 0.320 128 F C 0.886 176.613 175.800 -0.122 0.000 1.076 128 F CA -0.995 56.894 58.000 -0.184 0.000 0.928 128 F CB 1.709 40.636 39.000 -0.121 0.000 1.189 128 F HN -0.051 nan 8.300 nan 0.000 0.465 129 D N 1.096 121.528 120.400 0.053 0.000 2.305 129 D HA 0.172 4.812 4.640 -0.000 0.000 0.206 129 D C 0.646 176.978 176.300 0.053 0.000 0.974 129 D CA 0.684 54.693 54.000 0.015 0.000 0.871 129 D CB 0.698 41.483 40.800 -0.026 0.000 0.947 129 D HN 0.659 nan 8.370 nan 0.000 0.516 130 G N 0.301 109.162 108.800 0.100 0.000 2.742 130 G HA2 0.565 4.525 3.960 -0.000 0.000 0.296 130 G HA3 0.565 4.525 3.960 -0.000 0.000 0.296 130 G C -1.439 173.508 174.900 0.078 0.000 1.436 130 G CA -0.578 44.569 45.100 0.078 0.000 0.928 130 G HN -0.030 nan 8.290 nan 0.000 0.520 131 I N 0.952 121.565 120.570 0.072 0.000 2.545 131 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 131 I C -1.268 174.902 176.117 0.089 0.000 1.040 131 I CA -1.055 60.279 61.300 0.058 0.000 1.068 131 I CB 2.408 40.478 38.000 0.117 0.000 1.251 131 I HN 0.350 nan 8.210 nan 0.000 0.424 132 L N 7.361 128.621 121.223 0.061 0.000 2.372 132 L HA 0.427 4.766 4.340 -0.000 0.000 0.274 132 L C -1.914 175.003 176.870 0.078 0.000 0.988 132 L CA -0.403 54.482 54.840 0.075 0.000 0.833 132 L CB 1.053 43.145 42.059 0.056 0.000 1.236 132 L HN 0.545 nan 8.230 nan 0.000 0.410 133 Y N 4.569 124.827 120.300 -0.070 0.000 2.526 133 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 133 Y C -0.513 175.332 175.900 -0.091 0.000 0.995 133 Y CA -0.901 57.085 58.100 -0.190 0.000 1.304 133 Y CB 1.087 39.363 38.460 -0.308 0.000 1.096 133 Y HN 0.709 nan 8.280 nan 0.000 0.499 134 D N 5.033 125.420 120.400 -0.022 0.000 2.494 134 D HA 0.027 4.666 4.640 -0.000 0.000 0.217 134 D C 0.091 176.264 176.300 -0.212 0.000 1.153 134 D CA 0.192 54.112 54.000 -0.133 0.000 0.954 134 D CB 0.632 41.418 40.800 -0.023 0.000 1.034 134 D HN 0.509 nan 8.370 nan 0.000 0.518 135 T N 2.817 116.962 114.554 -0.682 0.000 2.930 135 T HA 0.157 4.506 4.350 -0.000 0.000 0.306 135 T C -0.444 174.118 174.700 -0.231 0.000 1.045 135 T CA 0.006 61.671 62.100 -0.725 0.000 1.134 135 T CB 0.174 68.356 68.868 -1.143 0.000 0.961 135 T HN 0.301 nan 8.240 nan 0.000 0.545 136 Y N 5.689 125.840 120.300 -0.249 0.000 2.555 136 Y HA 0.339 4.889 4.550 0.000 0.000 0.326 136 Y C -1.707 174.052 175.900 -0.235 0.000 0.984 136 Y CA -2.338 55.614 58.100 -0.247 0.000 1.298 136 Y CB 1.512 39.887 38.460 -0.142 0.000 1.094 136 Y HN 0.637 nan 8.280 nan 0.000 0.500 137 P HA 0.025 nan 4.420 nan 0.000 0.268 137 P C 0.241 177.313 177.300 -0.379 0.000 1.208 137 P CA 0.124 62.915 63.100 -0.514 0.000 0.777 137 P CB 1.511 32.745 31.700 -0.777 0.000 0.875 138 L N 0.768 121.739 121.223 -0.420 0.000 2.116 138 L HA 0.088 4.428 4.340 -0.000 0.000 0.200 138 L C 1.569 178.482 176.870 0.072 0.000 1.084 138 L CA 0.803 55.559 54.840 -0.139 0.000 0.766 138 L CB -1.357 40.600 42.059 -0.169 0.000 0.930 138 L HN 0.432 nan 8.230 nan 0.000 0.453 139 S N -0.115 115.640 115.700 0.091 0.000 2.745 139 S HA 0.214 4.684 4.470 -0.000 0.000 0.292 139 S C 0.623 175.423 174.600 0.334 0.000 1.133 139 S CA -0.345 57.950 58.200 0.159 0.000 0.998 139 S CB 1.514 64.764 63.200 0.084 0.000 1.087 139 S HN 0.427 nan 8.310 nan 0.000 0.551 140 E N -0.489 119.774 120.200 0.105 0.000 2.447 140 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 140 E C 0.571 177.194 176.600 0.037 0.000 1.028 140 E CA 0.347 56.708 56.400 -0.065 0.000 0.876 140 E CB -0.335 29.110 29.700 -0.425 0.000 0.885 140 E HN 0.895 nan 8.360 nan 0.000 0.500 141 E N 0.626 120.871 120.200 0.075 0.000 2.349 141 E HA 0.163 4.513 4.350 -0.000 0.000 0.201 141 E C 0.505 177.188 176.600 0.138 0.000 1.087 141 E CA -0.036 56.416 56.400 0.087 0.000 1.128 141 E CB 0.842 30.578 29.700 0.061 0.000 1.188 141 E HN -0.010 nan 8.360 nan 0.000 0.445 142 T N -1.469 113.197 114.554 0.187 0.000 3.419 142 T HA -0.030 4.320 4.350 -0.000 0.000 0.291 142 T C 0.391 175.217 174.700 0.211 0.000 0.865 142 T CA -0.410 61.814 62.100 0.206 0.000 0.861 142 T CB -0.412 68.568 68.868 0.186 0.000 1.229 142 T HN 0.477 nan 8.240 nan 0.000 0.727 143 W N 2.050 123.288 121.300 -0.104 0.000 2.269 143 W HA -0.282 4.378 4.660 -0.000 0.000 0.336 143 W C 1.391 177.801 176.519 -0.183 0.000 1.333 143 W CA 1.802 59.001 57.345 -0.243 0.000 1.299 143 W CB -0.221 28.939 29.460 -0.500 0.000 1.126 143 W HN 0.451 nan 8.180 nan 0.000 0.474 144 H N -1.556 117.676 119.070 0.270 0.000 2.539 144 H HA 0.074 4.630 4.556 -0.001 0.000 0.269 144 H C 1.671 177.114 175.328 0.192 0.000 0.980 144 H CA 1.607 57.775 56.048 0.198 0.000 1.152 144 H CB -0.157 29.768 29.762 0.271 0.000 1.407 144 H HN 0.213 nan 8.280 nan 0.000 0.564 145 T N -4.438 110.278 114.554 0.270 0.000 2.986 145 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 145 T C 1.568 176.373 174.700 0.174 0.000 0.964 145 T CA -0.115 62.175 62.100 0.316 0.000 0.895 145 T CB -0.061 69.025 68.868 0.364 0.000 1.163 145 T HN 0.157 nan 8.240 nan 0.000 0.517 146 H N 3.249 122.333 119.070 0.022 0.000 2.267 146 H HA -0.216 4.339 4.556 -0.001 0.000 0.291 146 H C 2.486 177.818 175.328 0.007 0.000 1.094 146 H CA 2.970 59.041 56.048 0.038 0.000 1.227 146 H CB -0.199 29.555 29.762 -0.014 0.000 1.351 146 H HN 0.505 nan 8.280 nan 0.000 0.483 147 Q N -0.102 119.510 119.800 -0.313 0.000 2.242 147 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 147 Q C 2.004 177.821 176.000 -0.305 0.000 0.992 147 Q CA 2.073 57.626 55.803 -0.417 0.000 0.889 147 Q CB -1.261 27.040 28.738 -0.728 0.000 0.913 147 Q HN 0.659 nan 8.270 nan 0.000 0.422 148 F N 1.394 121.325 119.950 -0.033 0.000 2.771 148 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 148 F C 1.670 177.476 175.800 0.009 0.000 1.177 148 F CA 0.199 58.186 58.000 -0.022 0.000 1.450 148 F CB -0.076 38.925 39.000 0.002 0.000 1.114 148 F HN 0.132 nan 8.300 nan 0.000 0.587 149 N N 0.017 118.804 118.700 0.145 0.000 2.290 149 N HA -0.128 4.612 4.740 -0.000 0.000 0.179 149 N C 1.595 177.207 175.510 0.170 0.000 1.016 149 N CA 0.845 54.023 53.050 0.214 0.000 0.871 149 N CB -0.480 38.195 38.487 0.313 0.000 0.987 149 N HN 0.309 nan 8.380 nan 0.000 0.431 150 F N 1.265 121.021 119.950 -0.323 0.000 2.219 150 F HA 0.211 4.738 4.527 -0.001 0.000 0.294 150 F C 1.924 177.562 175.800 -0.270 0.000 1.086 150 F CA 0.553 58.092 58.000 -0.768 0.000 1.330 150 F CB -0.151 37.861 39.000 -1.646 0.000 1.047 150 F HN -0.149 nan 8.300 nan 0.000 0.495 151 I N 0.888 121.412 120.570 -0.077 0.000 2.113 151 I HA -0.323 3.847 4.170 -0.000 0.000 0.238 151 I C 2.391 178.497 176.117 -0.018 0.000 1.070 151 I CA 1.631 62.922 61.300 -0.015 0.000 1.332 151 I CB -0.587 37.518 38.000 0.175 0.000 1.044 151 I HN 0.073 nan 8.210 nan 0.000 0.402 152 K N 0.110 120.529 120.400 0.032 0.000 2.103 152 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 152 K C 2.065 178.588 176.600 -0.127 0.000 1.048 152 K CA 1.987 58.261 56.287 -0.022 0.000 0.930 152 K CB -0.273 32.229 32.500 0.003 0.000 0.716 152 K HN 0.403 nan 8.250 nan 0.000 0.444 153 T N -0.694 113.736 114.554 -0.206 0.000 2.937 153 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 153 T C 1.208 175.534 174.700 -0.623 0.000 1.051 153 T CA 1.128 62.986 62.100 -0.404 0.000 1.141 153 T CB -0.051 68.540 68.868 -0.461 0.000 0.879 153 T HN 0.373 nan 8.240 nan 0.000 0.459 154 H N -0.093 118.754 119.070 -0.372 0.000 2.735 154 H HA 0.575 5.131 4.556 -0.000 0.000 0.250 154 H C 2.398 177.448 175.328 -0.462 0.000 0.948 154 H CA 0.300 56.078 56.048 -0.450 0.000 1.137 154 H CB -0.215 29.159 29.762 -0.647 0.000 1.440 154 H HN 0.257 nan 8.280 nan 0.000 0.444 155 A N 1.327 123.820 122.820 -0.545 0.000 1.869 155 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 155 A C 2.029 179.668 177.584 0.091 0.000 1.203 155 A CA 2.098 54.025 52.037 -0.182 0.000 0.638 155 A CB -1.147 17.868 19.000 0.025 0.000 0.831 155 A HN 0.401 nan 8.150 nan 0.000 0.450 156 F N 1.335 121.266 119.950 -0.032 0.000 2.091 156 F HA -0.281 4.246 4.527 0.000 0.000 0.299 156 F C 2.644 178.377 175.800 -0.111 0.000 1.103 156 F CA 2.502 60.393 58.000 -0.181 0.000 1.228 156 F CB -0.172 38.568 39.000 -0.433 0.000 0.984 156 F HN 0.374 nan 8.300 nan 0.000 0.477 157 R N -0.016 120.560 120.500 0.127 0.000 2.115 157 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 157 R C 1.866 178.195 176.300 0.049 0.000 1.100 157 R CA 1.628 57.776 56.100 0.080 0.000 0.980 157 R CB -0.961 29.389 30.300 0.082 0.000 0.875 157 R HN 0.353 nan 8.270 nan 0.000 0.445 158 L N 1.129 122.399 121.223 0.078 0.000 2.478 158 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 158 L C 0.711 177.702 176.870 0.202 0.000 1.140 158 L CA 0.169 55.122 54.840 0.188 0.000 0.842 158 L CB -0.135 42.057 42.059 0.221 0.000 0.953 158 L HN 0.126 nan 8.230 nan 0.000 0.452 159 L N 0.404 121.668 121.223 0.069 0.000 2.326 159 L HA 0.200 4.539 4.340 -0.000 0.000 0.278 159 L C 0.366 177.214 176.870 -0.036 0.000 1.092 159 L CA -0.188 54.676 54.840 0.040 0.000 0.810 159 L CB 1.022 43.090 42.059 0.015 0.000 1.153 159 L HN 0.011 nan 8.230 nan 0.000 0.439 160 K N 3.242 123.623 120.400 -0.031 0.000 2.126 160 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 160 K C -2.314 174.240 176.600 -0.076 0.000 1.007 160 K CA -1.614 54.632 56.287 -0.069 0.000 0.928 160 K CB 0.478 32.930 32.500 -0.080 0.000 1.013 160 K HN 0.250 nan 8.250 nan 0.000 0.473 161 P HA -0.050 nan 4.420 nan 0.000 0.265 161 P C 0.435 177.696 177.300 -0.066 0.000 1.193 161 P CA 0.792 63.829 63.100 -0.106 0.000 0.765 161 P CB 0.536 32.153 31.700 -0.138 0.000 0.823 162 G N 1.838 110.617 108.800 -0.035 0.000 2.199 162 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 162 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 162 G C 0.658 175.560 174.900 0.004 0.000 0.982 162 G CA -0.142 44.953 45.100 -0.007 0.000 0.632 162 G HN 0.892 nan 8.290 nan 0.000 0.529 163 G N -0.343 108.458 108.800 0.001 0.000 2.614 163 G HA2 0.496 4.456 3.960 -0.000 0.000 0.239 163 G HA3 0.496 4.456 3.960 -0.000 0.000 0.239 163 G C -0.131 174.795 174.900 0.044 0.000 1.240 163 G CA 0.343 45.455 45.100 0.020 0.000 0.842 163 G HN 1.168 nan 8.290 nan 0.000 0.584 164 I N 0.758 121.354 120.570 0.044 0.000 2.474 164 I HA 0.599 4.769 4.170 -0.000 0.000 0.294 164 I C -0.922 175.232 176.117 0.060 0.000 1.005 164 I CA -1.173 60.152 61.300 0.042 0.000 1.113 164 I CB 1.842 39.855 38.000 0.023 0.000 1.289 164 I HN 0.387 nan 8.210 nan 0.000 0.436 165 L N 7.482 128.738 121.223 0.055 0.000 2.325 165 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 165 L C -0.807 176.145 176.870 0.137 0.000 1.004 165 L CA 0.301 55.203 54.840 0.103 0.000 0.823 165 L CB 1.671 43.787 42.059 0.095 0.000 1.236 165 L HN 0.672 nan 8.230 nan 0.000 0.415 166 T N 4.232 118.883 114.554 0.161 0.000 2.887 166 T HA 0.775 5.125 4.350 -0.000 0.000 0.288 166 T C -1.225 173.627 174.700 0.254 0.000 1.021 166 T CA -0.119 62.072 62.100 0.151 0.000 1.000 166 T CB 0.772 69.663 68.868 0.037 0.000 1.034 166 T HN 0.682 nan 8.240 nan 0.000 0.467 167 Y N 0.685 121.048 120.300 0.104 0.000 2.764 167 Y HA 0.751 5.301 4.550 -0.001 0.000 0.331 167 Y C -1.135 174.785 175.900 0.034 0.000 1.280 167 Y CA -1.549 56.574 58.100 0.038 0.000 1.065 167 Y CB 0.491 38.985 38.460 0.057 0.000 1.319 167 Y HN 0.976 nan 8.280 nan 0.000 0.453 168 C N 1.006 120.204 119.300 -0.170 0.000 3.289 168 C HA 0.642 5.102 4.460 -0.000 0.000 0.354 168 C C -2.040 172.468 174.990 -0.805 0.000 1.201 168 C CA -0.838 57.802 59.018 -0.631 0.000 1.199 168 C CB 1.439 29.033 27.740 -0.244 0.000 1.511 168 C HN 1.101 nan 8.230 nan 0.000 0.506 169 N N 1.848 119.655 118.700 -1.488 0.000 2.727 169 N HA 0.353 5.092 4.740 -0.000 0.000 0.252 169 N C 0.354 175.253 175.510 -1.019 0.000 1.283 169 N CA -0.531 51.871 53.050 -1.081 0.000 0.782 169 N CB 0.773 38.719 38.487 -0.903 0.000 1.199 169 N HN 0.723 nan 8.380 nan 0.000 0.520 170 L N 1.360 122.239 121.223 -0.573 0.000 2.042 170 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 170 L C 2.643 179.620 176.870 0.179 0.000 1.076 170 L CA 2.189 56.977 54.840 -0.087 0.000 0.749 170 L CB -1.244 40.800 42.059 -0.025 0.000 0.893 170 L HN 0.686 nan 8.230 nan 0.000 0.432 171 T N -4.408 110.085 114.554 -0.100 0.000 2.746 171 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 171 T C 2.165 177.018 174.700 0.256 0.000 1.039 171 T CA 1.613 63.788 62.100 0.124 0.000 1.142 171 T CB -0.702 68.111 68.868 -0.093 0.000 0.866 171 T HN 0.314 nan 8.240 nan 0.000 0.444 172 S N -0.136 115.557 115.700 -0.013 0.000 2.355 172 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 172 S C 1.834 176.734 174.600 0.500 0.000 1.031 172 S CA 1.145 59.522 58.200 0.295 0.000 0.993 172 S CB -0.878 62.394 63.200 0.119 0.000 0.859 172 S HN 0.698 nan 8.310 nan 0.000 0.453 173 W N 1.816 123.233 121.300 0.195 0.000 2.465 173 W HA 0.272 4.932 4.660 -0.001 0.000 0.268 173 W C 2.629 179.175 176.519 0.045 0.000 1.242 173 W CA 0.180 57.608 57.345 0.138 0.000 1.248 173 W CB -1.553 28.026 29.460 0.199 0.000 1.118 173 W HN 0.526 nan 8.180 nan 0.000 0.587 174 G N -0.383 108.622 108.800 0.342 0.000 2.430 174 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 174 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 174 G C 1.439 176.385 174.900 0.076 0.000 1.146 174 G CA 0.776 45.876 45.100 0.001 0.000 0.793 174 G HN 0.283 nan 8.290 nan 0.000 0.537 175 E N -0.449 119.907 120.200 0.260 0.000 2.008 175 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 175 E C 2.447 179.144 176.600 0.161 0.000 0.986 175 E CA 0.414 56.972 56.400 0.263 0.000 0.807 175 E CB -0.114 29.883 29.700 0.494 0.000 0.766 175 E HN 0.170 nan 8.360 nan 0.000 0.450 176 L N 0.466 121.794 121.223 0.177 0.000 2.081 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 176 L C 2.101 179.027 176.870 0.094 0.000 1.080 176 L CA 1.578 56.494 54.840 0.127 0.000 0.754 176 L CB -0.488 41.646 42.059 0.125 0.000 0.893 176 L HN 0.344 nan 8.230 nan 0.000 0.433 177 M N -1.374 118.192 119.600 -0.057 0.000 2.618 177 M HA -0.057 4.423 4.480 -0.000 0.000 0.240 177 M C 1.972 178.180 176.300 -0.154 0.000 1.123 177 M CA 0.746 55.884 55.300 -0.270 0.000 1.060 177 M CB -0.707 31.523 32.600 -0.617 0.000 1.535 177 M HN 0.264 nan 8.290 nan 0.000 0.507 178 K N -0.081 120.287 120.400 -0.055 0.000 2.168 178 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 178 K C 1.747 178.344 176.600 -0.004 0.000 1.049 178 K CA 1.382 57.662 56.287 -0.011 0.000 0.974 178 K CB 0.431 32.935 32.500 0.006 0.000 0.792 178 K HN 0.243 nan 8.250 nan 0.000 0.463 179 S N 0.150 115.843 115.700 -0.012 0.000 3.036 179 S HA 0.173 4.643 4.470 -0.000 0.000 0.194 179 S C 1.630 176.174 174.600 -0.093 0.000 0.797 179 S CA -0.465 57.713 58.200 -0.035 0.000 0.822 179 S CB -0.373 62.812 63.200 -0.024 0.000 0.810 179 S HN 0.021 nan 8.310 nan 0.000 0.629 180 K N 1.042 121.352 120.400 -0.150 0.000 2.059 180 K HA -0.032 4.288 4.320 -0.000 0.000 0.212 180 K C -0.034 176.207 176.600 -0.598 0.000 1.050 180 K CA 1.510 57.554 56.287 -0.405 0.000 0.927 180 K CB -0.359 31.830 32.500 -0.518 0.000 0.714 180 K HN 0.518 nan 8.250 nan 0.000 0.447 181 Y N -1.232 119.001 120.300 -0.112 0.000 2.549 181 Y HA 0.128 4.678 4.550 0.001 0.000 0.339 181 Y C 1.438 177.251 175.900 -0.146 0.000 1.053 181 Y CA -0.576 57.445 58.100 -0.133 0.000 1.105 181 Y CB 1.822 40.173 38.460 -0.181 0.000 1.258 181 Y HN 0.014 nan 8.280 nan 0.000 0.478 182 T N -4.178 110.425 114.554 0.082 0.000 2.958 182 T HA 0.116 4.466 4.350 -0.000 0.000 0.256 182 T C -0.290 174.507 174.700 0.161 0.000 0.983 182 T CA 0.020 62.189 62.100 0.115 0.000 0.924 182 T CB 0.251 69.188 68.868 0.114 0.000 1.136 182 T HN 0.552 nan 8.240 nan 0.000 0.506 183 D N 0.792 121.240 120.400 0.081 0.000 2.381 183 D HA 0.286 4.926 4.640 -0.000 0.000 0.235 183 D C 0.774 177.031 176.300 -0.071 0.000 1.068 183 D CA -0.588 53.457 54.000 0.075 0.000 0.832 183 D CB 1.854 42.693 40.800 0.065 0.000 1.101 183 D HN 0.148 nan 8.370 nan 0.000 0.515 184 I N 3.433 123.959 120.570 -0.073 0.000 2.454 184 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 184 I C 2.160 178.160 176.117 -0.196 0.000 1.156 184 I CA 1.721 62.895 61.300 -0.210 0.000 1.433 184 I CB 0.259 38.233 38.000 -0.042 0.000 1.082 184 I HN 0.539 nan 8.210 nan 0.000 0.432 185 T N -2.211 112.277 114.554 -0.111 0.000 3.067 185 T HA 0.185 4.535 4.350 -0.000 0.000 0.261 185 T C 1.808 176.462 174.700 -0.077 0.000 1.110 185 T CA 0.533 62.569 62.100 -0.106 0.000 1.113 185 T CB -0.208 68.610 68.868 -0.083 0.000 0.917 185 T HN 0.291 nan 8.240 nan 0.000 0.499 186 A N 2.455 125.219 122.820 -0.093 0.000 1.898 186 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 186 A C 2.365 179.788 177.584 -0.267 0.000 1.183 186 A CA 1.632 53.626 52.037 -0.072 0.000 0.622 186 A CB -0.700 18.321 19.000 0.035 0.000 0.824 186 A HN 0.683 nan 8.150 nan 0.000 0.444 187 M N -2.188 117.052 119.600 -0.601 0.000 2.229 187 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 187 M C 1.786 177.703 176.300 -0.639 0.000 1.063 187 M CA 1.918 56.447 55.300 -1.284 0.000 1.114 187 M CB -0.878 30.901 32.600 -1.368 0.000 1.387 187 M HN 0.188 nan 8.290 nan 0.000 0.420 188 F N 0.957 120.595 119.950 -0.520 0.000 2.186 188 F HA -0.029 4.498 4.527 0.000 0.000 0.299 188 F C 2.230 177.917 175.800 -0.189 0.000 1.090 188 F CA 1.739 59.519 58.000 -0.367 0.000 1.307 188 F CB -0.198 38.582 39.000 -0.366 0.000 1.019 188 F HN 0.246 nan 8.300 nan 0.000 0.489 189 E N 0.666 120.889 120.200 0.039 0.000 2.047 189 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 189 E C 2.115 178.694 176.600 -0.034 0.000 0.987 189 E CA 1.774 58.199 56.400 0.041 0.000 0.799 189 E CB -0.252 29.468 29.700 0.033 0.000 0.752 189 E HN 0.508 nan 8.360 nan 0.000 0.449 190 E N -0.954 119.199 120.200 -0.080 0.000 2.046 190 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 190 E C 1.983 178.555 176.600 -0.047 0.000 0.982 190 E CA 1.714 58.096 56.400 -0.029 0.000 0.800 190 E CB -0.095 29.644 29.700 0.065 0.000 0.756 190 E HN 0.432 nan 8.360 nan 0.000 0.449 191 T N -1.746 112.734 114.554 -0.124 0.000 3.037 191 T HA 0.054 4.404 4.350 -0.000 0.000 0.251 191 T C 1.672 176.362 174.700 -0.017 0.000 1.079 191 T CA 0.152 62.226 62.100 -0.044 0.000 1.067 191 T CB 0.384 69.234 68.868 -0.031 0.000 0.948 191 T HN -0.094 nan 8.240 nan 0.000 0.496 192 Q N 0.578 120.250 119.800 -0.214 0.000 2.499 192 Q HA 0.305 4.645 4.340 -0.000 0.000 0.213 192 Q C 2.617 178.480 176.000 -0.229 0.000 0.929 192 Q CA 0.602 56.279 55.803 -0.209 0.000 0.904 192 Q CB -0.683 27.462 28.738 -0.988 0.000 1.052 192 Q HN 0.390 nan 8.270 nan 0.000 0.589 193 V N 2.893 122.687 119.914 -0.200 0.000 2.250 193 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 193 V C -0.661 175.388 176.094 -0.076 0.000 1.060 193 V CA 2.558 64.838 62.300 -0.032 0.000 1.030 193 V CB -1.794 30.061 31.823 0.055 0.000 0.643 193 V HN 0.201 nan 8.190 nan 0.000 0.445 194 P HA -0.220 nan 4.420 nan 0.000 0.216 194 P C 1.573 178.750 177.300 -0.204 0.000 1.154 194 P CA 2.336 65.364 63.100 -0.120 0.000 0.865 194 P CB -0.166 31.473 31.700 -0.103 0.000 0.789 195 A N -1.602 120.968 122.820 -0.416 0.000 1.970 195 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 195 A C 2.012 179.358 177.584 -0.397 0.000 1.170 195 A CA 0.961 52.619 52.037 -0.630 0.000 0.645 195 A CB -1.323 16.712 19.000 -1.607 0.000 0.816 195 A HN 0.050 nan 8.150 nan 0.000 0.447 196 L N -0.766 120.322 121.223 -0.224 0.000 2.056 196 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 196 L C 2.297 179.301 176.870 0.222 0.000 1.078 196 L CA 1.334 56.245 54.840 0.118 0.000 0.749 196 L CB -1.112 41.053 42.059 0.177 0.000 0.901 196 L HN 0.262 nan 8.230 nan 0.000 0.433 197 L N -0.565 120.714 121.223 0.093 0.000 2.056 197 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 197 L C 2.560 179.419 176.870 -0.018 0.000 1.078 197 L CA 1.469 56.357 54.840 0.080 0.000 0.749 197 L CB -0.868 41.211 42.059 0.032 0.000 0.901 197 L HN 0.362 nan 8.230 nan 0.000 0.433 198 E N -0.590 119.568 120.200 -0.070 0.000 2.118 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 198 E C 2.080 178.593 176.600 -0.145 0.000 0.992 198 E CA 1.108 57.441 56.400 -0.113 0.000 0.804 198 E CB -0.039 29.582 29.700 -0.131 0.000 0.741 198 E HN 0.465 nan 8.360 nan 0.000 0.458 199 A N -0.555 122.211 122.820 -0.091 0.000 2.172 199 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 199 A C 1.821 179.127 177.584 -0.463 0.000 1.154 199 A CA 1.350 53.319 52.037 -0.114 0.000 0.701 199 A CB -0.325 18.769 19.000 0.157 0.000 0.789 199 A HN 0.516 nan 8.150 nan 0.000 0.465 200 G N -2.716 105.798 108.800 -0.477 0.000 2.336 200 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.194 200 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.194 200 G C 0.138 174.785 174.900 -0.420 0.000 0.999 200 G CA -0.129 44.393 45.100 -0.963 0.000 0.669 200 G HN 0.303 nan 8.290 nan 0.000 0.482 201 F N 1.817 121.880 119.950 0.189 0.000 2.426 201 F HA 0.595 5.121 4.527 -0.001 0.000 0.309 201 F C 1.160 177.048 175.800 0.147 0.000 1.246 201 F CA 0.086 58.281 58.000 0.325 0.000 1.229 201 F CB 0.474 39.644 39.000 0.284 0.000 1.255 201 F HN -0.013 nan 8.300 nan 0.000 0.558 202 Q N 0.240 120.245 119.800 0.342 0.000 2.365 202 Q HA 0.291 4.631 4.340 -0.000 0.000 0.269 202 Q C 0.576 176.669 176.000 0.154 0.000 1.061 202 Q CA -1.071 54.835 55.803 0.173 0.000 0.816 202 Q CB 2.160 30.957 28.738 0.098 0.000 1.325 202 Q HN 0.447 nan 8.270 nan 0.000 0.446 203 R N 2.362 122.925 120.500 0.105 0.000 2.165 203 R HA -0.251 4.089 4.340 -0.000 0.000 0.254 203 R C 1.783 178.133 176.300 0.083 0.000 1.153 203 R CA 2.492 58.647 56.100 0.091 0.000 0.971 203 R CB -0.188 30.148 30.300 0.061 0.000 0.878 203 R HN 0.825 nan 8.270 nan 0.000 0.449 204 E N -0.814 119.428 120.200 0.070 0.000 2.338 204 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 204 E C 0.715 177.360 176.600 0.074 0.000 1.007 204 E CA 1.128 57.562 56.400 0.057 0.000 0.849 204 E CB -0.327 29.396 29.700 0.038 0.000 0.774 204 E HN 0.363 nan 8.360 nan 0.000 0.506 205 N N 1.260 120.028 118.700 0.114 0.000 2.409 205 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 205 N C 0.968 176.525 175.510 0.079 0.000 1.032 205 N CA 0.480 53.610 53.050 0.132 0.000 0.898 205 N CB 0.092 38.732 38.487 0.254 0.000 0.971 205 N HN 0.405 nan 8.380 nan 0.000 0.441 206 I N -0.653 119.967 120.570 0.082 0.000 2.359 206 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 206 I C -0.584 175.548 176.117 0.024 0.000 0.987 206 I CA -0.528 60.810 61.300 0.064 0.000 1.225 206 I CB 1.251 39.340 38.000 0.149 0.000 1.366 206 I HN -0.216 nan 8.210 nan 0.000 0.466 207 C N 3.752 123.034 119.300 -0.031 0.000 3.154 207 C HA 0.930 5.390 4.460 -0.000 0.000 0.312 207 C C -0.166 174.711 174.990 -0.188 0.000 1.349 207 C CA 0.004 58.973 59.018 -0.081 0.000 1.518 207 C CB 2.295 30.003 27.740 -0.052 0.000 1.934 207 C HN 0.963 nan 8.230 nan 0.000 0.462 208 T N -0.946 113.479 114.554 -0.215 0.000 2.900 208 T HA 0.686 5.035 4.350 -0.000 0.000 0.303 208 T C -1.475 173.117 174.700 -0.179 0.000 1.142 208 T CA -0.501 61.414 62.100 -0.309 0.000 1.007 208 T CB 1.783 70.340 68.868 -0.519 0.000 1.156 208 T HN 0.678 nan 8.240 nan 0.000 0.490 209 E N 1.297 121.410 120.200 -0.144 0.000 2.216 209 E HA 0.566 4.916 4.350 -0.000 0.000 0.260 209 E C -1.167 175.413 176.600 -0.032 0.000 0.880 209 E CA -0.759 55.601 56.400 -0.066 0.000 0.765 209 E CB 1.827 31.507 29.700 -0.033 0.000 1.174 209 E HN 0.585 nan 8.360 nan 0.000 0.417 210 V N 5.453 125.354 119.914 -0.022 0.000 2.439 210 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 210 V C 0.222 176.342 176.094 0.042 0.000 1.039 210 V CA -0.368 61.941 62.300 0.015 0.000 0.913 210 V CB 0.951 32.782 31.823 0.013 0.000 0.983 210 V HN 0.691 nan 8.190 nan 0.000 0.460 211 M N 3.779 123.422 119.600 0.072 0.000 2.602 211 M HA 0.939 5.418 4.480 -0.000 0.000 0.312 211 M C -0.466 175.872 176.300 0.063 0.000 1.181 211 M CA -0.709 54.633 55.300 0.071 0.000 0.910 211 M CB 2.198 34.861 32.600 0.105 0.000 1.723 211 M HN 0.514 nan 8.290 nan 0.000 0.459 212 A N 3.331 126.178 122.820 0.045 0.000 2.320 212 A HA 0.748 5.068 4.320 -0.000 0.000 0.287 212 A C -0.857 176.755 177.584 0.047 0.000 1.181 212 A CA -0.543 51.509 52.037 0.026 0.000 0.831 212 A CB 0.382 19.386 19.000 0.006 0.000 1.102 212 A HN 0.909 nan 8.150 nan 0.000 0.513 213 L N 3.935 125.189 121.223 0.051 0.000 2.639 213 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 213 L C -1.433 175.471 176.870 0.055 0.000 0.948 213 L CA -0.536 54.361 54.840 0.096 0.000 0.912 213 L CB 2.103 44.261 42.059 0.166 0.000 1.294 213 L HN 0.454 nan 8.230 nan 0.000 0.412 214 V N 5.239 125.150 119.914 -0.004 0.000 2.350 214 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 214 V C -1.938 173.996 176.094 -0.268 0.000 1.028 214 V CA -1.415 60.819 62.300 -0.110 0.000 0.860 214 V CB 1.205 32.965 31.823 -0.105 0.000 0.990 214 V HN 0.604 nan 8.190 nan 0.000 0.453 215 P HA 0.328 nan 4.420 nan 0.000 0.272 215 P C -2.584 174.282 177.300 -0.723 0.000 1.230 215 P CA -1.278 61.113 63.100 -1.182 0.000 0.788 215 P CB -0.202 30.806 31.700 -1.154 0.000 0.949 216 P HA 0.054 nan 4.420 nan 0.000 0.270 216 P C 0.538 177.661 177.300 -0.295 0.000 1.223 216 P CA -0.085 62.778 63.100 -0.395 0.000 0.785 216 P CB 0.285 31.795 31.700 -0.316 0.000 0.923 217 A N 2.035 124.747 122.820 -0.179 0.000 1.978 217 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 217 A C 1.341 178.860 177.584 -0.108 0.000 1.170 217 A CA 2.039 53.999 52.037 -0.129 0.000 0.636 217 A CB -1.147 17.802 19.000 -0.085 0.000 0.810 217 A HN 0.680 nan 8.150 nan 0.000 0.448 218 D N -1.549 118.793 120.400 -0.098 0.000 2.342 218 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 218 D C 0.337 176.605 176.300 -0.053 0.000 1.101 218 D CA -0.365 53.602 54.000 -0.056 0.000 0.837 218 D CB -1.532 39.256 40.800 -0.021 0.000 0.938 218 D HN 0.196 nan 8.370 nan 0.000 0.508 219 C N 2.120 121.340 119.300 -0.134 0.000 2.648 219 C HA 0.137 4.597 4.460 -0.000 0.000 0.406 219 C C 1.817 176.769 174.990 -0.065 0.000 1.406 219 C CA -0.470 58.463 59.018 -0.141 0.000 1.610 219 C CB -0.735 26.780 27.740 -0.375 0.000 2.451 219 C HN 0.303 nan 8.230 nan 0.000 0.608 220 R N 3.419 123.954 120.500 0.057 0.000 2.236 220 R HA -0.031 4.309 4.340 -0.000 0.000 0.208 220 R C 0.790 177.211 176.300 0.203 0.000 1.036 220 R CA 1.281 57.455 56.100 0.124 0.000 1.001 220 R CB -0.150 30.254 30.300 0.173 0.000 0.896 220 R HN 1.020 nan 8.270 nan 0.000 0.464 221 Y N -3.376 117.037 120.300 0.189 0.000 2.471 221 Y HA 0.382 4.932 4.550 -0.001 0.000 0.249 221 Y C -0.337 175.748 175.900 0.309 0.000 1.116 221 Y CA -1.186 57.050 58.100 0.228 0.000 1.240 221 Y CB 0.442 39.037 38.460 0.225 0.000 1.251 221 Y HN -0.137 nan 8.280 nan 0.000 0.527 222 Y N 0.729 120.839 120.300 -0.317 0.000 2.401 222 Y HA 0.669 5.219 4.550 0.000 0.000 0.330 222 Y C -0.054 175.758 175.900 -0.147 0.000 1.071 222 Y CA -0.856 57.167 58.100 -0.128 0.000 1.049 222 Y CB 2.274 40.671 38.460 -0.106 0.000 1.239 222 Y HN 0.043 nan 8.280 nan 0.000 0.437 223 A N 4.814 127.560 122.820 -0.123 0.000 2.498 223 A HA 0.216 4.536 4.320 -0.000 0.000 0.238 223 A C -0.561 177.024 177.584 0.003 0.000 1.225 223 A CA -0.135 51.864 52.037 -0.063 0.000 0.978 223 A CB 0.096 19.063 19.000 -0.055 0.000 1.142 223 A HN 0.521 nan 8.150 nan 0.000 0.552 224 F N 2.091 121.901 119.950 -0.235 0.000 2.471 224 F HA 0.353 4.880 4.527 0.000 0.000 0.353 224 F C -1.390 174.472 175.800 0.103 0.000 1.113 224 F CA -1.742 56.203 58.000 -0.092 0.000 1.262 224 F CB 1.237 40.130 39.000 -0.178 0.000 1.146 224 F HN 0.010 nan 8.300 nan 0.000 0.578 225 P HA -0.059 nan 4.420 nan 0.000 0.249 225 P C -1.333 175.880 177.300 -0.145 0.000 1.241 225 P CA 0.664 63.606 63.100 -0.264 0.000 0.781 225 P CB -0.041 31.453 31.700 -0.342 0.000 1.088 226 Q N -1.189 118.604 119.800 -0.010 0.000 2.418 226 Q HA 0.610 4.949 4.340 -0.000 0.000 0.282 226 Q C -0.932 175.248 176.000 0.299 0.000 1.044 226 Q CA -1.139 54.739 55.803 0.126 0.000 0.813 226 Q CB 1.384 30.163 28.738 0.068 0.000 1.428 226 Q HN -0.222 nan 8.270 nan 0.000 0.402 227 M N 1.743 121.416 119.600 0.122 0.000 2.644 227 M HA 0.594 5.074 4.480 -0.000 0.000 0.316 227 M C -0.845 175.495 176.300 0.066 0.000 1.200 227 M CA -0.847 54.437 55.300 -0.027 0.000 0.944 227 M CB 1.669 33.985 32.600 -0.472 0.000 1.691 227 M HN 0.858 nan 8.290 nan 0.000 0.471 228 I N 0.563 121.183 120.570 0.084 0.000 2.498 228 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 228 I C -0.924 175.322 176.117 0.215 0.000 1.032 228 I CA 0.032 61.361 61.300 0.048 0.000 1.073 228 I CB 1.892 39.784 38.000 -0.180 0.000 1.251 228 I HN 0.629 nan 8.210 nan 0.000 0.426 229 T N 8.384 122.997 114.554 0.099 0.000 2.791 229 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 229 T C -2.660 171.975 174.700 -0.108 0.000 0.999 229 T CA -1.170 60.973 62.100 0.072 0.000 0.952 229 T CB 1.320 70.212 68.868 0.040 0.000 0.938 229 T HN 0.326 nan 8.240 nan 0.000 0.444 230 P HA 0.453 nan 4.420 nan 0.000 0.285 230 P C -1.007 176.260 177.300 -0.055 0.000 1.259 230 P CA -0.609 62.386 63.100 -0.175 0.000 0.794 230 P CB 0.617 32.303 31.700 -0.024 0.000 0.940 231 L N 3.409 124.594 121.223 -0.063 0.000 2.366 231 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 231 L C -0.555 176.304 176.870 -0.018 0.000 1.010 231 L CA -0.757 54.067 54.840 -0.027 0.000 0.879 231 L CB 1.439 43.475 42.059 -0.038 0.000 1.228 231 L HN 0.043 nan 8.230 nan 0.000 0.439 232 V N 1.380 121.280 119.914 -0.023 0.000 2.311 232 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 232 V C 0.477 176.503 176.094 -0.113 0.000 1.022 232 V CA -0.282 61.940 62.300 -0.130 0.000 0.830 232 V CB 1.254 32.877 31.823 -0.335 0.000 1.012 232 V HN 0.616 nan 8.190 nan 0.000 0.452 233 T N 4.766 119.315 114.554 -0.008 0.000 2.882 233 T HA 0.370 4.720 4.350 -0.000 0.000 0.287 233 T C 0.028 174.845 174.700 0.195 0.000 0.992 233 T CA -0.386 61.757 62.100 0.072 0.000 1.076 233 T CB 1.230 70.139 68.868 0.070 0.000 0.961 233 T HN 0.681 nan 8.240 nan 0.000 0.490 234 K N 2.477 122.987 120.400 0.182 0.000 2.205 234 K HA 0.208 4.528 4.320 -0.000 0.000 0.279 234 K C 0.217 176.874 176.600 0.096 0.000 1.027 234 K CA -0.526 55.851 56.287 0.150 0.000 0.932 234 K CB 0.497 32.987 32.500 -0.017 0.000 1.032 234 K HN 0.691 nan 8.250 nan 0.000 0.466 235 H N 0.000 119.068 119.070 -0.003 0.000 2.539 235 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 235 H CA 0.000 56.055 56.048 0.012 0.000 1.023 235 H CB 0.000 29.796 29.762 0.056 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496