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 1g5c_1_E DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENQ DFRFRDLSDL KHSPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 3 I N 0.018 120.583 120.570 -0.009 0.000 2.236 3 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 3 I C 2.109 178.223 176.117 -0.006 0.000 1.102 3 I CA 1.742 63.037 61.300 -0.009 0.000 1.365 3 I CB -1.327 36.669 38.000 -0.007 0.000 1.051 3 I HN 0.682 nan 8.210 nan 0.000 0.420 4 K N 0.955 121.353 120.400 -0.003 0.000 2.063 4 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 4 K C 1.846 178.446 176.600 0.000 0.000 1.048 4 K CA 1.972 58.259 56.287 -0.000 0.000 0.928 4 K CB -0.473 32.027 32.500 0.001 0.000 0.713 4 K HN 0.520 nan 8.250 nan 0.000 0.442 5 D N 0.820 121.219 120.400 -0.002 0.000 2.123 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 5 D C 2.075 178.373 176.300 -0.005 0.000 0.976 5 D CA 1.051 55.050 54.000 -0.002 0.000 0.831 5 D CB -0.096 40.702 40.800 -0.004 0.000 0.974 5 D HN 0.172 nan 8.370 nan 0.000 0.469 6 I N 1.276 121.838 120.570 -0.012 0.000 2.163 6 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 6 I C 2.600 178.709 176.117 -0.012 0.000 1.085 6 I CA 0.904 62.191 61.300 -0.021 0.000 1.347 6 I CB -0.254 37.728 38.000 -0.030 0.000 1.044 6 I HN -0.025 nan 8.210 nan 0.000 0.408 7 L N 0.066 121.287 121.223 -0.004 0.000 2.046 7 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 7 L C 2.822 179.703 176.870 0.018 0.000 1.077 7 L CA 1.427 56.271 54.840 0.007 0.000 0.747 7 L CB -0.604 41.459 42.059 0.008 0.000 0.896 7 L HN 0.205 nan 8.230 nan 0.000 0.432 8 R N 0.092 120.601 120.500 0.015 0.000 2.070 8 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 8 R C 2.174 178.492 176.300 0.031 0.000 1.137 8 R CA 1.605 57.718 56.100 0.021 0.000 0.945 8 R CB -0.341 29.968 30.300 0.016 0.000 0.845 8 R HN 0.455 nan 8.270 nan 0.000 0.430 9 E N 0.296 120.512 120.200 0.027 0.000 2.153 9 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 9 E C 1.702 178.345 176.600 0.071 0.000 0.988 9 E CA 1.098 57.522 56.400 0.040 0.000 0.811 9 E CB -0.169 29.543 29.700 0.020 0.000 0.746 9 E HN 0.282 nan 8.360 nan 0.000 0.466 10 N N 1.094 119.827 118.700 0.055 0.000 2.188 10 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 10 N C 1.710 177.309 175.510 0.148 0.000 1.018 10 N CA 1.007 54.117 53.050 0.098 0.000 0.858 10 N CB 0.105 38.618 38.487 0.045 0.000 0.989 10 N HN 0.104 nan 8.380 nan 0.000 0.426 11 Q N -0.668 119.187 119.800 0.093 0.000 2.297 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.208 11 Q C 0.413 176.464 176.000 0.084 0.000 0.981 11 Q CA 1.029 56.880 55.803 0.080 0.000 0.876 11 Q CB 0.103 28.871 28.738 0.051 0.000 0.921 11 Q HN 0.529 nan 8.270 nan 0.000 0.446 12 D N -0.885 119.576 120.400 0.101 0.000 2.369 12 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 12 D C -0.289 176.081 176.300 0.117 0.000 1.077 12 D CA -0.073 53.978 54.000 0.085 0.000 0.842 12 D CB 0.232 41.072 40.800 0.067 0.000 0.947 12 D HN 0.053 nan 8.370 nan 0.000 0.509 13 F N 2.372 122.336 119.950 0.023 0.000 2.429 13 F HA 0.316 4.843 4.527 -0.000 0.000 0.348 13 F C 0.085 175.914 175.800 0.049 0.000 1.109 13 F CA -0.187 57.831 58.000 0.030 0.000 1.232 13 F CB 0.561 39.574 39.000 0.021 0.000 1.157 13 F HN -0.390 nan 8.300 nan 0.000 0.564 14 R N 7.006 126.964 120.500 -0.903 0.000 2.515 14 R HA 0.179 4.519 4.340 -0.000 0.000 0.291 14 R C -1.577 174.270 176.300 -0.756 0.000 1.046 14 R CA -0.611 55.109 56.100 -0.633 0.000 0.914 14 R CB 1.407 31.545 30.300 -0.269 0.000 1.191 14 R HN 0.888 nan 8.270 nan 0.000 0.435 15 F N 5.042 124.593 119.950 -0.665 0.000 2.499 15 F HA 0.241 4.768 4.527 -0.000 0.000 0.353 15 F C 1.052 176.741 175.800 -0.186 0.000 1.196 15 F CA -0.345 57.444 58.000 -0.352 0.000 1.244 15 F CB 0.348 39.301 39.000 -0.079 0.000 1.577 15 F HN 0.401 nan 8.300 nan 0.000 0.614 16 R N 1.606 122.055 120.500 -0.085 0.000 2.062 16 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 16 R C -0.240 175.904 176.300 -0.259 0.000 1.125 16 R CA 1.381 57.377 56.100 -0.173 0.000 0.966 16 R CB -0.035 30.206 30.300 -0.097 0.000 0.861 16 R HN 0.652 nan 8.270 nan 0.000 0.433 17 D N -2.586 117.746 120.400 -0.114 0.000 2.851 17 D HA -0.003 4.637 4.640 -0.000 0.000 0.339 17 D C 0.577 176.996 176.300 0.199 0.000 1.347 17 D CA -0.703 53.244 54.000 -0.089 0.000 0.888 17 D CB 0.034 40.795 40.800 -0.065 0.000 1.431 17 D HN -0.141 nan 8.370 nan 0.000 0.509 18 L N -0.032 121.289 121.223 0.164 0.000 2.349 18 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 18 L C 1.916 178.870 176.870 0.139 0.000 1.130 18 L CA 1.259 56.217 54.840 0.198 0.000 0.791 18 L CB -0.627 41.504 42.059 0.120 0.000 0.918 18 L HN 0.308 nan 8.230 nan 0.000 0.444 19 S N -0.560 115.200 115.700 0.101 0.000 2.474 19 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 19 S C 1.276 175.923 174.600 0.078 0.000 0.997 19 S CA 0.840 59.080 58.200 0.066 0.000 0.949 19 S CB -0.163 63.061 63.200 0.040 0.000 0.766 19 S HN 0.467 nan 8.310 nan 0.000 0.517 20 D N 0.676 121.157 120.400 0.135 0.000 2.349 20 D HA 0.158 4.798 4.640 -0.000 0.000 0.215 20 D C 0.199 176.558 176.300 0.099 0.000 1.016 20 D CA 0.293 54.374 54.000 0.135 0.000 0.870 20 D CB 0.280 41.190 40.800 0.184 0.000 0.917 20 D HN 0.347 nan 8.370 nan 0.000 0.524 21 L N 0.691 121.951 121.223 0.061 0.000 2.334 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 21 L C 1.607 178.431 176.870 -0.077 0.000 1.036 21 L CA -0.582 54.242 54.840 -0.027 0.000 0.807 21 L CB 2.224 44.270 42.059 -0.021 0.000 1.231 21 L HN -0.309 nan 8.230 nan 0.000 0.438 22 K N 0.476 120.751 120.400 -0.209 0.000 2.116 22 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 22 K C 0.944 177.289 176.600 -0.425 0.000 1.052 22 K CA 1.268 57.328 56.287 -0.378 0.000 0.952 22 K CB 0.163 32.305 32.500 -0.597 0.000 0.729 22 K HN 0.682 nan 8.250 nan 0.000 0.446 23 H N -0.467 118.607 119.070 0.006 0.000 2.542 23 H HA 0.162 4.717 4.556 -0.000 0.000 0.283 23 H C -0.216 175.123 175.328 0.018 0.000 1.059 23 H CA -0.241 55.812 56.048 0.009 0.000 1.162 23 H CB 0.669 30.432 29.762 0.001 0.000 1.539 23 H HN 0.083 nan 8.280 nan 0.000 0.543 24 S N 0.420 116.171 115.700 0.085 0.000 2.617 24 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 24 S C -2.672 171.965 174.600 0.062 0.000 1.189 24 S CA -1.774 56.475 58.200 0.081 0.000 1.036 24 S CB 1.875 65.127 63.200 0.088 0.000 1.014 24 S HN -0.093 nan 8.310 nan 0.000 0.522 25 P HA 0.213 nan 4.420 nan 0.000 0.268 25 P C -0.875 176.451 177.300 0.043 0.000 1.205 25 P CA -0.251 62.877 63.100 0.047 0.000 0.771 25 P CB 0.285 32.010 31.700 0.043 0.000 0.858 26 K N 3.424 123.844 120.400 0.034 0.000 2.484 26 K HA 0.373 4.692 4.320 -0.000 0.000 0.226 26 K C -0.529 176.083 176.600 0.021 0.000 1.031 26 K CA -0.324 55.978 56.287 0.025 0.000 1.026 26 K CB 0.852 33.359 32.500 0.012 0.000 1.412 26 K HN 0.487 nan 8.250 nan 0.000 0.492 27 L N 1.326 122.564 121.223 0.026 0.000 2.331 27 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 27 L C -0.913 175.969 176.870 0.020 0.000 1.022 27 L CA -0.765 54.092 54.840 0.028 0.000 0.812 27 L CB 1.659 43.739 42.059 0.035 0.000 1.257 27 L HN 0.647 nan 8.230 nan 0.000 0.435 28 C N 5.545 124.857 119.300 0.021 0.000 2.431 28 C HA 0.604 5.064 4.460 -0.000 0.000 0.321 28 C C -0.388 174.617 174.990 0.026 0.000 1.202 28 C CA -0.691 58.336 59.018 0.015 0.000 1.398 28 C CB 0.483 28.225 27.740 0.003 0.000 2.047 28 C HN 0.709 nan 8.230 nan 0.000 0.465 29 I N 6.211 126.795 120.570 0.024 0.000 2.412 29 I HA 0.523 4.693 4.170 -0.000 0.000 0.296 29 I C -0.324 175.809 176.117 0.026 0.000 0.987 29 I CA -0.381 60.938 61.300 0.031 0.000 1.180 29 I CB 1.581 39.598 38.000 0.028 0.000 1.340 29 I HN 0.507 nan 8.210 nan 0.000 0.455 30 I N 5.208 125.797 120.570 0.032 0.000 2.410 30 I HA 0.444 4.613 4.170 -0.000 0.000 0.286 30 I C -0.024 176.116 176.117 0.038 0.000 1.009 30 I CA 0.002 61.319 61.300 0.029 0.000 1.111 30 I CB 1.927 39.941 38.000 0.024 0.000 1.262 30 I HN 0.570 nan 8.210 nan 0.000 0.443 31 T N 4.269 118.847 114.554 0.039 0.000 2.618 31 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 31 T C -1.161 173.577 174.700 0.064 0.000 1.093 31 T CA -0.286 61.849 62.100 0.057 0.000 1.061 31 T CB 1.501 70.401 68.868 0.052 0.000 1.498 31 T HN 0.606 nan 8.240 nan 0.000 0.494 32 C N 2.154 121.513 119.300 0.099 0.000 2.382 32 C HA 0.602 5.061 4.460 -0.000 0.000 0.363 32 C C 2.342 177.358 174.990 0.044 0.000 1.213 32 C CA -0.417 58.663 59.018 0.104 0.000 2.363 32 C CB -0.316 27.571 27.740 0.245 0.000 2.397 32 C HN 0.939 nan 8.230 nan 0.000 0.573 33 M N 1.569 121.194 119.600 0.041 0.000 2.618 33 M HA 0.138 4.618 4.480 -0.000 0.000 0.240 33 M C 0.577 176.873 176.300 -0.007 0.000 1.123 33 M CA 0.607 55.916 55.300 0.015 0.000 1.060 33 M CB -0.550 32.063 32.600 0.022 0.000 1.535 33 M HN 0.614 nan 8.290 nan 0.000 0.507 34 D N 2.702 123.088 120.400 -0.023 0.000 2.586 34 D HA -0.080 4.559 4.640 -0.000 0.000 0.234 34 D C 1.005 177.250 176.300 -0.092 0.000 1.132 34 D CA 0.804 54.758 54.000 -0.078 0.000 0.860 34 D CB 1.084 41.736 40.800 -0.247 0.000 1.159 34 D HN 0.512 nan 8.370 nan 0.000 0.490 35 S N 4.127 119.791 115.700 -0.060 0.000 2.469 35 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 35 S C 1.547 176.108 174.600 -0.064 0.000 0.998 35 S CA 0.584 58.755 58.200 -0.049 0.000 0.957 35 S CB 0.028 63.211 63.200 -0.029 0.000 0.764 35 S HN 0.539 nan 8.310 nan 0.000 0.514 36 R N 0.296 120.739 120.500 -0.095 0.000 2.307 36 R HA 0.312 4.652 4.340 -0.000 0.000 0.199 36 R C 1.593 177.829 176.300 -0.107 0.000 1.000 36 R CA 0.497 56.541 56.100 -0.093 0.000 1.023 36 R CB -0.316 29.926 30.300 -0.096 0.000 0.908 36 R HN 0.442 nan 8.270 nan 0.000 0.473 37 L N 0.402 121.548 121.223 -0.129 0.000 2.375 37 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 37 L C 0.768 177.604 176.870 -0.057 0.000 1.108 37 L CA -0.010 54.768 54.840 -0.103 0.000 0.830 37 L CB 0.084 42.072 42.059 -0.119 0.000 0.959 37 L HN 0.093 nan 8.230 nan 0.000 0.457 38 I N 1.238 121.778 120.570 -0.050 0.000 2.752 38 I HA -0.185 3.985 4.170 -0.000 0.000 0.289 38 I C 1.192 177.293 176.117 -0.027 0.000 1.197 38 I CA 0.554 61.834 61.300 -0.032 0.000 1.432 38 I CB 0.377 38.360 38.000 -0.028 0.000 1.359 38 I HN 0.294 nan 8.210 nan 0.000 0.571 39 D N 2.669 123.057 120.400 -0.020 0.000 3.821 39 D HA -0.281 4.358 4.640 -0.000 0.000 0.204 39 D C 1.246 177.537 176.300 -0.015 0.000 1.303 39 D CA 2.143 56.133 54.000 -0.016 0.000 2.340 39 D CB -0.685 40.106 40.800 -0.015 0.000 1.233 39 D HN 0.497 nan 8.370 nan 0.000 0.420 40 L N 1.173 122.384 121.223 -0.019 0.000 1.990 40 L HA -0.068 4.271 4.340 -0.000 0.000 0.213 40 L C 2.637 179.500 176.870 -0.013 0.000 1.072 40 L CA 2.679 57.509 54.840 -0.017 0.000 0.755 40 L CB -0.928 41.118 42.059 -0.023 0.000 0.889 40 L HN 0.460 nan 8.230 nan 0.000 0.432 41 L N -0.375 120.838 121.223 -0.016 0.000 2.042 41 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 41 L C 2.379 179.248 176.870 -0.003 0.000 1.076 41 L CA 1.772 56.608 54.840 -0.007 0.000 0.749 41 L CB -0.775 41.279 42.059 -0.009 0.000 0.893 41 L HN 0.334 nan 8.230 nan 0.000 0.432 42 E N -0.438 119.759 120.200 -0.005 0.000 2.038 42 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 42 E C 2.316 178.915 176.600 -0.002 0.000 1.000 42 E CA 1.468 57.865 56.400 -0.003 0.000 0.803 42 E CB -0.214 29.482 29.700 -0.006 0.000 0.750 42 E HN 0.267 nan 8.360 nan 0.000 0.448 43 R N 0.117 120.615 120.500 -0.004 0.000 2.096 43 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 43 R C 2.100 178.400 176.300 -0.001 0.000 1.127 43 R CA 1.337 57.435 56.100 -0.003 0.000 0.968 43 R CB -0.731 29.567 30.300 -0.004 0.000 0.861 43 R HN 0.235 nan 8.270 nan 0.000 0.440 44 A N 0.054 122.874 122.820 -0.001 0.000 1.969 44 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 44 A C 1.877 179.462 177.584 0.002 0.000 1.169 44 A CA 1.099 53.137 52.037 0.001 0.000 0.635 44 A CB -0.330 18.672 19.000 0.004 0.000 0.810 44 A HN 0.240 nan 8.150 nan 0.000 0.445 45 L N -1.561 119.663 121.223 0.003 0.000 2.529 45 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 45 L C 1.551 178.422 176.870 0.002 0.000 1.113 45 L CA 0.477 55.319 54.840 0.003 0.000 0.861 45 L CB -0.129 41.934 42.059 0.007 0.000 1.012 45 L HN 0.540 nan 8.230 nan 0.000 0.461 46 G N 1.440 110.241 108.800 0.002 0.000 2.198 46 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 46 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 46 G C 0.028 174.931 174.900 0.005 0.000 1.042 46 G CA -0.053 45.048 45.100 0.002 0.000 0.791 46 G HN 0.282 nan 8.290 nan 0.000 0.502 47 I N 0.338 120.911 120.570 0.004 0.000 2.437 47 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 47 I C 1.014 177.131 176.117 0.001 0.000 0.984 47 I CA -0.049 61.254 61.300 0.005 0.000 1.214 47 I CB 1.786 39.790 38.000 0.006 0.000 1.365 47 I HN 0.207 nan 8.210 nan 0.000 0.469 48 G N 4.189 112.989 108.800 -0.000 0.000 3.176 48 G HA2 0.440 4.400 3.960 -0.000 0.000 0.272 48 G HA3 0.440 4.400 3.960 -0.000 0.000 0.272 48 G C -0.991 173.901 174.900 -0.014 0.000 1.349 48 G CA -0.919 44.177 45.100 -0.007 0.000 0.953 48 G HN 0.562 nan 8.290 nan 0.000 0.559 49 R N -0.476 120.010 120.500 -0.024 0.000 2.504 49 R HA 0.367 4.707 4.340 -0.000 0.000 0.291 49 R C 1.362 177.631 176.300 -0.052 0.000 0.974 49 R CA 1.785 57.861 56.100 -0.039 0.000 1.077 49 R CB -0.167 30.104 30.300 -0.049 0.000 0.926 49 R HN 1.606 nan 8.270 nan 0.000 0.407 50 G N 3.502 112.269 108.800 -0.056 0.000 2.205 50 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 50 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 50 G C 0.419 175.306 174.900 -0.022 0.000 0.980 50 G CA 0.350 45.411 45.100 -0.066 0.000 0.632 50 G HN 0.726 nan 8.290 nan 0.000 0.533 51 D N 0.727 121.123 120.400 -0.007 0.000 2.317 51 D HA 0.466 5.106 4.640 -0.000 0.000 0.211 51 D C 1.279 177.588 176.300 0.015 0.000 0.966 51 D CA 1.688 55.695 54.000 0.013 0.000 0.876 51 D CB 0.301 41.109 40.800 0.013 0.000 0.927 51 D HN 1.288 nan 8.370 nan 0.000 0.519 52 A N -0.228 122.595 122.820 0.007 0.000 2.590 52 A HA 0.463 4.783 4.320 -0.000 0.000 0.296 52 A C -1.177 176.409 177.584 0.003 0.000 1.050 52 A CA -0.877 51.166 52.037 0.010 0.000 0.697 52 A CB 1.131 20.140 19.000 0.015 0.000 1.277 52 A HN -0.186 nan 8.150 nan 0.000 0.411 53 K N 0.049 120.452 120.400 0.004 0.000 2.237 53 K HA 0.606 4.926 4.320 -0.000 0.000 0.270 53 K C -0.577 176.026 176.600 0.004 0.000 1.015 53 K CA -0.055 56.233 56.287 0.001 0.000 0.949 53 K CB 1.195 33.695 32.500 0.000 0.000 0.976 53 K HN 0.514 nan 8.250 nan 0.000 0.472 54 V N 3.849 123.765 119.914 0.003 0.000 2.577 54 V HA 0.458 4.577 4.120 -0.000 0.000 0.303 54 V C -0.476 175.622 176.094 0.007 0.000 1.042 54 V CA -0.773 61.530 62.300 0.006 0.000 0.872 54 V CB 1.410 33.235 31.823 0.003 0.000 0.998 54 V HN 0.576 nan 8.190 nan 0.000 0.423 55 I N 4.545 125.122 120.570 0.011 0.000 2.378 55 I HA 0.554 4.723 4.170 -0.000 0.000 0.291 55 I C -0.194 175.932 176.117 0.016 0.000 0.992 55 I CA -0.457 60.850 61.300 0.012 0.000 1.154 55 I CB 1.743 39.751 38.000 0.012 0.000 1.315 55 I HN 0.497 nan 8.210 nan 0.000 0.448 56 K N 5.491 125.900 120.400 0.015 0.000 2.443 56 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 56 K C -1.228 175.384 176.600 0.021 0.000 0.933 56 K CA -0.899 55.400 56.287 0.019 0.000 0.792 56 K CB 2.240 34.749 32.500 0.015 0.000 1.185 56 K HN 0.694 nan 8.250 nan 0.000 0.425 57 N N -0.230 118.487 118.700 0.027 0.000 3.204 57 N HA 0.357 5.096 4.740 -0.000 0.000 0.285 57 N C -1.478 174.053 175.510 0.035 0.000 1.536 57 N CA -0.945 52.121 53.050 0.026 0.000 0.832 57 N CB 0.610 39.109 38.487 0.021 0.000 1.645 57 N HN 0.402 nan 8.380 nan 0.000 0.586 58 A N -0.807 122.033 122.820 0.033 0.000 2.476 58 A HA 0.525 4.845 4.320 -0.000 0.000 0.275 58 A C 1.380 178.986 177.584 0.036 0.000 1.133 58 A CA 0.453 52.514 52.037 0.040 0.000 0.797 58 A CB -1.724 17.298 19.000 0.035 0.000 1.081 58 A HN 1.865 nan 8.150 nan 0.000 0.510 59 G N 2.992 111.825 108.800 0.055 0.000 2.153 59 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 59 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 59 G C 0.294 175.209 174.900 0.025 0.000 0.994 59 G CA 0.557 45.677 45.100 0.034 0.000 0.698 59 G HN 2.284 nan 8.290 nan 0.000 0.521 60 N N -1.353 117.372 118.700 0.043 0.000 2.702 60 N HA -0.241 4.499 4.740 -0.000 0.000 0.255 60 N C 0.130 175.648 175.510 0.014 0.000 0.983 60 N CA 1.394 54.464 53.050 0.034 0.000 0.768 60 N CB -1.638 36.878 38.487 0.048 0.000 0.918 60 N HN 0.696 nan 8.380 nan 0.000 0.540 61 I N 0.607 121.182 120.570 0.008 0.000 2.371 61 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 61 I C 0.752 176.868 176.117 -0.001 0.000 1.028 61 I CA -0.861 60.438 61.300 -0.002 0.000 1.345 61 I CB 1.511 39.506 38.000 -0.007 0.000 1.407 61 I HN -0.061 nan 8.210 nan 0.000 0.501 62 V N 6.824 126.735 119.914 -0.006 0.000 2.313 62 V HA 0.041 4.161 4.120 -0.000 0.000 0.252 62 V C 0.048 176.137 176.094 -0.007 0.000 1.112 62 V CA -0.295 62.001 62.300 -0.006 0.000 0.984 62 V CB -0.179 31.638 31.823 -0.011 0.000 1.157 62 V HN 0.768 nan 8.190 nan 0.000 0.493 63 D N 2.202 122.600 120.400 -0.003 0.000 2.569 63 D HA 0.234 4.874 4.640 -0.000 0.000 0.266 63 D C 0.721 177.021 176.300 0.000 0.000 1.164 63 D CA -0.850 53.148 54.000 -0.004 0.000 1.071 63 D CB 0.669 41.468 40.800 -0.002 0.000 1.183 63 D HN 0.118 nan 8.370 nan 0.000 0.613 64 D N -0.525 119.876 120.400 0.001 0.000 2.149 64 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 64 D C 2.058 178.364 176.300 0.009 0.000 0.990 64 D CA 1.713 55.717 54.000 0.005 0.000 0.839 64 D CB -0.636 40.166 40.800 0.004 0.000 0.948 64 D HN 0.655 nan 8.370 nan 0.000 0.460 65 G N 0.757 109.562 108.800 0.009 0.000 2.418 65 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.217 65 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.217 65 G C 1.885 176.793 174.900 0.013 0.000 1.158 65 G CA 0.749 45.856 45.100 0.011 0.000 0.771 65 G HN 0.243 nan 8.290 nan 0.000 0.545 66 V N 1.175 121.095 119.914 0.010 0.000 2.295 66 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 66 V C 2.799 178.900 176.094 0.012 0.000 1.049 66 V CA 1.581 63.887 62.300 0.010 0.000 1.024 66 V CB -0.393 31.435 31.823 0.008 0.000 0.648 66 V HN 0.397 nan 8.190 nan 0.000 0.447 67 I N -0.497 120.080 120.570 0.011 0.000 2.226 67 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 67 I C 2.756 178.890 176.117 0.029 0.000 1.100 67 I CA 1.613 62.922 61.300 0.016 0.000 1.374 67 I CB -0.437 37.571 38.000 0.014 0.000 1.057 67 I HN 0.217 nan 8.210 nan 0.000 0.413 68 R N 0.016 120.533 120.500 0.030 0.000 2.092 68 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 68 R C 2.510 178.835 176.300 0.042 0.000 1.119 68 R CA 1.435 57.559 56.100 0.040 0.000 0.970 68 R CB -0.327 29.991 30.300 0.030 0.000 0.864 68 R HN 0.246 nan 8.270 nan 0.000 0.440 69 S N 0.539 116.256 115.700 0.029 0.000 2.383 69 S HA -0.090 4.379 4.470 -0.000 0.000 0.227 69 S C 1.986 176.599 174.600 0.022 0.000 1.026 69 S CA 1.163 59.378 58.200 0.024 0.000 0.981 69 S CB -0.016 63.194 63.200 0.017 0.000 0.818 69 S HN 0.467 nan 8.310 nan 0.000 0.472 70 A N 1.376 124.206 122.820 0.016 0.000 1.898 70 A HA 0.185 4.504 4.320 -0.000 0.000 0.216 70 A C 2.322 179.903 177.584 -0.006 0.000 1.181 70 A CA 1.565 53.602 52.037 -0.000 0.000 0.620 70 A CB -0.999 17.997 19.000 -0.006 0.000 0.819 70 A HN 0.502 nan 8.150 nan 0.000 0.442 71 A N -0.498 122.343 122.820 0.036 0.000 1.933 71 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 71 A C 2.216 179.891 177.584 0.150 0.000 1.175 71 A CA 1.768 53.864 52.037 0.099 0.000 0.628 71 A CB -0.879 18.251 19.000 0.217 0.000 0.814 71 A HN 0.362 nan 8.150 nan 0.000 0.444 72 V N -0.176 119.806 119.914 0.113 0.000 2.295 72 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 72 V C 3.065 179.196 176.094 0.062 0.000 1.049 72 V CA 1.951 64.316 62.300 0.108 0.000 1.024 72 V CB -1.201 30.661 31.823 0.064 0.000 0.648 72 V HN 0.617 nan 8.190 nan 0.000 0.447 73 A N -0.306 122.524 122.820 0.017 0.000 1.940 73 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 73 A C 2.170 179.723 177.584 -0.052 0.000 1.176 73 A CA 1.960 53.991 52.037 -0.010 0.000 0.631 73 A CB -0.526 18.465 19.000 -0.015 0.000 0.814 73 A HN 0.526 nan 8.150 nan 0.000 0.446 74 I N -2.132 118.359 120.570 -0.132 0.000 2.163 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 74 I C 2.241 178.177 176.117 -0.301 0.000 1.081 74 I CA 1.482 62.608 61.300 -0.290 0.000 1.353 74 I CB -0.387 37.285 38.000 -0.546 0.000 1.054 74 I HN 0.433 nan 8.210 nan 0.000 0.407 75 Y N 0.022 120.325 120.300 0.005 0.000 2.457 75 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 75 Y C 2.335 178.238 175.900 0.006 0.000 1.125 75 Y CA 0.621 58.724 58.100 0.005 0.000 1.254 75 Y CB -0.221 38.242 38.460 0.004 0.000 1.012 75 Y HN 0.109 nan 8.280 nan 0.000 0.555 76 A N -0.816 122.072 122.820 0.114 0.000 2.035 76 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 76 A C 1.450 179.057 177.584 0.039 0.000 1.206 76 A CA 0.453 52.534 52.037 0.073 0.000 0.773 76 A CB -0.226 18.811 19.000 0.061 0.000 0.878 76 A HN 0.385 nan 8.150 nan 0.000 0.469 77 L N -0.954 120.280 121.223 0.019 0.000 2.857 77 L HA 0.322 4.661 4.340 -0.000 0.000 0.249 77 L C 1.366 178.235 176.870 -0.001 0.000 1.172 77 L CA 0.394 55.239 54.840 0.009 0.000 0.980 77 L CB 0.379 42.441 42.059 0.005 0.000 1.299 77 L HN 0.495 nan 8.230 nan 0.000 0.535 78 G N 0.274 109.065 108.800 -0.014 0.000 2.168 78 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 78 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 78 G C 0.197 175.074 174.900 -0.038 0.000 0.997 78 G CA 0.265 45.350 45.100 -0.024 0.000 0.708 78 G HN 0.464 nan 8.290 nan 0.000 0.520 79 D N 0.431 120.799 120.400 -0.053 0.000 2.487 79 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 79 D C 1.333 177.594 176.300 -0.065 0.000 1.154 79 D CA 1.012 54.982 54.000 -0.050 0.000 0.876 79 D CB 0.304 41.068 40.800 -0.060 0.000 1.161 79 D HN 0.546 nan 8.370 nan 0.000 0.478 80 N N 2.077 120.757 118.700 -0.033 0.000 2.160 80 N HA 0.064 4.804 4.740 -0.000 0.000 0.226 80 N C -0.562 174.943 175.510 -0.009 0.000 1.256 80 N CA -0.428 52.604 53.050 -0.031 0.000 0.890 80 N CB 0.736 39.215 38.487 -0.014 0.000 1.116 80 N HN 0.394 nan 8.380 nan 0.000 0.517 81 E N 0.471 120.674 120.200 0.005 0.000 2.304 81 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 81 E C -1.582 175.039 176.600 0.036 0.000 0.898 81 E CA -0.646 55.777 56.400 0.039 0.000 0.764 81 E CB 1.672 31.430 29.700 0.096 0.000 1.216 81 E HN 0.143 nan 8.360 nan 0.000 0.419 82 I N 5.464 126.048 120.570 0.023 0.000 2.466 82 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 82 I C -0.637 175.527 176.117 0.079 0.000 1.026 82 I CA -0.806 60.511 61.300 0.028 0.000 1.078 82 I CB 1.741 39.734 38.000 -0.012 0.000 1.249 82 I HN 0.466 nan 8.210 nan 0.000 0.429 83 I N 6.922 127.552 120.570 0.099 0.000 2.410 83 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 83 I C -0.311 175.857 176.117 0.084 0.000 1.009 83 I CA -0.503 60.876 61.300 0.132 0.000 1.111 83 I CB 1.712 39.790 38.000 0.129 0.000 1.262 83 I HN 0.367 nan 8.210 nan 0.000 0.443 84 I N 6.754 127.375 120.570 0.083 0.000 2.371 84 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 84 I C -0.361 175.797 176.117 0.068 0.000 1.028 84 I CA -0.538 60.798 61.300 0.060 0.000 1.345 84 I CB 1.400 39.427 38.000 0.045 0.000 1.407 84 I HN 0.229 nan 8.210 nan 0.000 0.501 85 V N 6.364 126.315 119.914 0.062 0.000 2.349 85 V HA 0.456 4.575 4.120 -0.000 0.000 0.284 85 V C 0.651 176.793 176.094 0.080 0.000 1.014 85 V CA -0.512 61.828 62.300 0.067 0.000 0.826 85 V CB 1.115 32.975 31.823 0.063 0.000 1.009 85 V HN 0.911 nan 8.190 nan 0.000 0.431 86 G N 3.074 111.913 108.800 0.065 0.000 2.543 86 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 86 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 86 G C -0.683 174.275 174.900 0.097 0.000 1.310 86 G CA -0.308 44.819 45.100 0.047 0.000 1.025 86 G HN 1.045 nan 8.290 nan 0.000 0.502 87 H N -3.239 115.838 119.070 0.012 0.000 3.016 87 H HA 0.626 5.182 4.556 -0.000 0.000 0.362 87 H C -0.024 175.309 175.328 0.009 0.000 1.233 87 H CA -0.450 55.604 56.048 0.010 0.000 1.124 87 H CB 0.678 30.445 29.762 0.009 0.000 1.850 87 H HN 0.668 nan 8.280 nan 0.000 0.549 88 T N -0.902 113.689 114.554 0.061 0.000 2.860 88 T HA 0.208 4.558 4.350 -0.000 0.000 0.299 88 T C 0.162 174.903 174.700 0.068 0.000 1.045 88 T CA 0.228 62.337 62.100 0.015 0.000 1.071 88 T CB 0.357 69.252 68.868 0.045 0.000 0.985 88 T HN 1.024 nan 8.240 nan 0.000 0.537 89 D N -0.634 119.771 120.400 0.009 0.000 2.705 89 D HA -0.184 4.456 4.640 -0.000 0.000 0.240 89 D C -0.502 175.839 176.300 0.068 0.000 1.137 89 D CA 0.504 54.531 54.000 0.045 0.000 0.677 89 D CB -1.379 39.472 40.800 0.084 0.000 1.049 89 D HN 0.904 nan 8.370 nan 0.000 0.427 90 C N 1.167 120.410 119.300 -0.096 0.000 2.456 90 C HA 0.915 5.374 4.460 -0.000 0.000 0.325 90 C C 0.724 175.684 174.990 -0.051 0.000 1.217 90 C CA 1.183 60.131 59.018 -0.116 0.000 1.687 90 C CB 0.591 27.987 27.740 -0.574 0.000 2.270 90 C HN 1.368 nan 8.230 nan 0.000 0.499 91 G N 6.955 115.759 108.800 0.006 0.000 2.862 91 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 91 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 91 G C -0.785 174.120 174.900 0.008 0.000 1.134 91 G CA -0.573 44.528 45.100 0.001 0.000 0.791 91 G HN 0.866 nan 8.290 nan 0.000 0.592 92 M N 1.611 121.220 119.600 0.014 0.000 2.235 92 M HA 0.538 5.017 4.480 -0.000 0.000 0.351 92 M C 1.143 177.446 176.300 0.006 0.000 1.178 92 M CA -0.049 55.261 55.300 0.016 0.000 1.143 92 M CB 0.971 33.588 32.600 0.028 0.000 1.530 92 M HN 1.354 nan 8.290 nan 0.000 0.461 93 A N 3.313 126.137 122.820 0.007 0.000 2.406 93 A HA 0.229 4.548 4.320 -0.000 0.000 0.243 93 A C 1.147 178.732 177.584 0.001 0.000 1.082 93 A CA -0.184 51.853 52.037 0.001 0.000 0.786 93 A CB 0.316 19.318 19.000 0.003 0.000 1.029 93 A HN 0.874 nan 8.150 nan 0.000 0.495 94 R N 0.225 120.722 120.500 -0.005 0.000 2.082 94 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 94 R C 1.869 178.171 176.300 0.003 0.000 1.136 94 R CA 1.508 57.605 56.100 -0.006 0.000 0.935 94 R CB -0.877 29.417 30.300 -0.011 0.000 0.842 94 R HN 0.636 nan 8.270 nan 0.000 0.430 95 L N 1.334 122.559 121.223 0.004 0.000 2.197 95 L HA -0.163 4.176 4.340 -0.000 0.000 0.215 95 L C 0.311 177.190 176.870 0.015 0.000 1.095 95 L CA 1.620 56.465 54.840 0.008 0.000 0.764 95 L CB -0.659 41.404 42.059 0.007 0.000 0.897 95 L HN 0.207 nan 8.230 nan 0.000 0.436 96 D N -0.336 120.074 120.400 0.017 0.000 2.517 96 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 96 D C 0.922 177.244 176.300 0.037 0.000 1.158 96 D CA 0.176 54.191 54.000 0.024 0.000 0.992 96 D CB 0.579 41.393 40.800 0.024 0.000 1.058 96 D HN 0.472 nan 8.370 nan 0.000 0.516 97 E N 1.914 122.138 120.200 0.041 0.000 2.399 97 E HA -0.032 4.318 4.350 -0.000 0.000 0.206 97 E C 0.666 177.303 176.600 0.061 0.000 0.812 97 E CA -0.231 56.208 56.400 0.063 0.000 1.138 97 E CB 0.496 30.229 29.700 0.055 0.000 1.140 97 E HN 0.240 nan 8.360 nan 0.000 0.536 98 D N 1.236 121.660 120.400 0.041 0.000 2.218 98 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 98 D C 1.993 178.309 176.300 0.026 0.000 0.976 98 D CA 0.760 54.778 54.000 0.031 0.000 0.853 98 D CB 0.249 41.062 40.800 0.022 0.000 0.939 98 D HN 0.286 nan 8.370 nan 0.000 0.481 99 L N 0.299 121.539 121.223 0.029 0.000 2.131 99 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 99 L C 2.462 179.348 176.870 0.028 0.000 1.087 99 L CA 0.419 55.274 54.840 0.024 0.000 0.767 99 L CB -0.044 42.029 42.059 0.025 0.000 0.917 99 L HN -0.021 nan 8.230 nan 0.000 0.441 100 I N -1.208 119.390 120.570 0.046 0.000 2.193 100 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 100 I C 2.472 178.602 176.117 0.021 0.000 1.084 100 I CA 0.803 62.137 61.300 0.056 0.000 1.365 100 I CB -0.265 37.812 38.000 0.128 0.000 1.064 100 I HN -0.039 nan 8.210 nan 0.000 0.410 101 V N 0.284 120.217 119.914 0.031 0.000 2.287 101 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 101 V C 2.682 178.762 176.094 -0.024 0.000 1.053 101 V CA 2.369 64.664 62.300 -0.010 0.000 1.027 101 V CB -0.621 31.213 31.823 0.020 0.000 0.646 101 V HN 0.469 nan 8.190 nan 0.000 0.447 102 S N -0.400 115.296 115.700 -0.005 0.000 2.387 102 S HA -0.301 4.168 4.470 -0.000 0.000 0.230 102 S C 2.148 176.738 174.600 -0.017 0.000 1.035 102 S CA 2.284 60.479 58.200 -0.009 0.000 1.014 102 S CB -0.320 62.880 63.200 0.000 0.000 0.836 102 S HN 0.593 nan 8.310 nan 0.000 0.466 103 R N 0.027 120.516 120.500 -0.017 0.000 2.153 103 R HA 0.209 4.548 4.340 -0.000 0.000 0.218 103 R C 2.222 178.496 176.300 -0.044 0.000 1.072 103 R CA 1.230 57.316 56.100 -0.022 0.000 0.990 103 R CB -0.273 30.020 30.300 -0.011 0.000 0.889 103 R HN 0.467 nan 8.270 nan 0.000 0.452 104 M N -0.224 119.334 119.600 -0.070 0.000 2.099 104 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 104 M C 2.314 178.567 176.300 -0.078 0.000 1.067 104 M CA 1.326 56.561 55.300 -0.108 0.000 1.124 104 M CB -0.257 32.232 32.600 -0.186 0.000 1.353 104 M HN 0.023 nan 8.290 nan 0.000 0.410 105 R N 1.271 121.735 120.500 -0.060 0.000 2.070 105 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 105 R C 0.496 176.775 176.300 -0.034 0.000 1.138 105 R CA 1.461 57.535 56.100 -0.043 0.000 0.936 105 R CB -0.500 29.782 30.300 -0.031 0.000 0.839 105 R HN 0.254 nan 8.270 nan 0.000 0.429 106 E N 1.372 121.555 120.200 -0.028 0.000 2.467 106 E HA 0.002 4.351 4.350 -0.000 0.000 0.321 106 E C 0.116 176.702 176.600 -0.024 0.000 1.388 106 E CA 0.081 56.468 56.400 -0.022 0.000 1.508 106 E CB -0.047 29.644 29.700 -0.016 0.000 1.250 106 E HN 0.141 nan 8.360 nan 0.000 0.500 107 L N -1.094 120.112 121.223 -0.029 0.000 4.368 107 L HA 0.201 4.541 4.340 -0.000 0.000 0.430 107 L C 0.723 177.576 176.870 -0.029 0.000 1.098 107 L CA 1.072 55.895 54.840 -0.028 0.000 1.557 107 L CB 0.408 42.447 42.059 -0.034 0.000 1.638 107 L HN 0.296 nan 8.230 nan 0.000 0.622 108 G N 0.852 109.634 108.800 -0.030 0.000 2.164 108 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 108 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 108 G C -0.232 174.647 174.900 -0.035 0.000 1.031 108 G CA 0.087 45.170 45.100 -0.028 0.000 0.730 108 G HN 0.479 nan 8.290 nan 0.000 0.501 109 V N -1.050 118.836 119.914 -0.048 0.000 2.732 109 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 109 V C 0.510 176.570 176.094 -0.056 0.000 1.053 109 V CA -1.535 60.730 62.300 -0.059 0.000 0.957 109 V CB 1.747 33.516 31.823 -0.090 0.000 1.018 109 V HN 0.277 nan 8.190 nan 0.000 0.452 110 E N 1.754 121.924 120.200 -0.050 0.000 2.404 110 E HA 0.178 4.527 4.350 -0.000 0.000 0.261 110 E C 0.689 177.263 176.600 -0.044 0.000 1.074 110 E CA -0.178 56.199 56.400 -0.040 0.000 0.917 110 E CB 0.576 30.258 29.700 -0.029 0.000 0.965 110 E HN 0.606 nan 8.360 nan 0.000 0.433 111 E N 1.308 121.490 120.200 -0.030 0.000 2.276 111 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 111 E C 0.310 176.903 176.600 -0.012 0.000 0.983 111 E CA 0.379 56.765 56.400 -0.023 0.000 0.861 111 E CB 0.159 29.849 29.700 -0.016 0.000 0.817 111 E HN 0.653 nan 8.360 nan 0.000 0.485 112 E N 0.768 120.963 120.200 -0.008 0.000 2.296 112 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 112 E C 0.872 177.476 176.600 0.006 0.000 1.143 112 E CA 0.045 56.446 56.400 0.001 0.000 1.145 112 E CB 0.277 29.977 29.700 0.001 0.000 1.215 112 E HN -0.096 nan 8.360 nan 0.000 0.447 113 V N -0.089 119.826 119.914 0.002 0.000 3.562 113 V HA 0.054 4.174 4.120 -0.000 0.000 0.270 113 V C 1.833 177.950 176.094 0.038 0.000 1.418 113 V CA -0.083 62.223 62.300 0.010 0.000 1.033 113 V CB -0.028 31.783 31.823 -0.020 0.000 0.820 113 V HN 0.348 nan 8.190 nan 0.000 0.441 114 I N 0.788 121.375 120.570 0.028 0.000 2.335 114 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 114 I C 2.382 178.573 176.117 0.123 0.000 1.129 114 I CA 1.698 63.044 61.300 0.077 0.000 1.402 114 I CB -0.277 37.751 38.000 0.046 0.000 1.069 114 I HN 0.407 nan 8.210 nan 0.000 0.424 115 E N 0.923 121.168 120.200 0.075 0.000 2.153 115 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 115 E C 0.966 177.610 176.600 0.073 0.000 0.988 115 E CA 0.860 57.298 56.400 0.063 0.000 0.811 115 E CB -0.136 29.587 29.700 0.039 0.000 0.746 115 E HN 0.530 nan 8.360 nan 0.000 0.466 116 N N -0.421 118.336 118.700 0.094 0.000 2.279 116 N HA 0.025 4.765 4.740 -0.000 0.000 0.226 116 N C 0.202 175.809 175.510 0.161 0.000 1.126 116 N CA 0.126 53.232 53.050 0.093 0.000 0.846 116 N CB 0.438 38.968 38.487 0.073 0.000 1.050 116 N HN 0.108 nan 8.380 nan 0.000 0.502 117 F N 0.447 120.397 119.950 0.000 0.000 2.680 117 F HA 0.269 4.795 4.527 -0.000 0.000 0.290 117 F C 1.960 177.760 175.800 0.000 0.000 1.114 117 F CA 0.101 58.102 58.000 0.000 0.000 1.333 117 F CB 0.273 39.274 39.000 0.001 0.000 1.091 117 F HN -0.165 nan 8.300 nan 0.000 0.606 118 S N 1.320 117.004 115.700 -0.026 0.000 2.336 118 S HA -0.091 4.378 4.470 -0.000 0.000 0.214 118 S C 2.050 176.570 174.600 -0.133 0.000 1.032 118 S CA 1.719 59.858 58.200 -0.103 0.000 1.001 118 S CB -0.422 62.770 63.200 -0.013 0.000 0.953 118 S HN 0.283 nan 8.310 nan 0.000 0.430 119 I N 1.932 122.460 120.570 -0.070 0.000 2.054 119 I HA -0.221 3.949 4.170 -0.000 0.000 0.231 119 I C 2.093 178.161 176.117 -0.083 0.000 1.052 119 I CA 1.579 62.842 61.300 -0.061 0.000 1.320 119 I CB -0.893 37.089 38.000 -0.031 0.000 1.063 119 I HN 0.159 nan 8.210 nan 0.000 0.393 120 D N 0.379 120.744 120.400 -0.058 0.000 2.345 120 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 120 D C 0.439 176.668 176.300 -0.118 0.000 1.024 120 D CA 1.420 55.386 54.000 -0.058 0.000 0.893 120 D CB -0.284 40.505 40.800 -0.019 0.000 0.907 120 D HN 0.082 nan 8.370 nan 0.000 0.452 121 V N -1.269 118.513 119.914 -0.219 0.000 3.648 121 V HA -0.270 3.850 4.120 -0.000 0.000 0.521 121 V C 0.867 176.753 176.094 -0.347 0.000 0.682 121 V CA 0.443 62.547 62.300 -0.326 0.000 2.077 121 V CB -0.275 31.436 31.823 -0.187 0.000 2.491 121 V HN 0.225 nan 8.190 nan 0.000 0.514 122 L N 1.723 122.678 121.223 -0.446 0.000 2.349 122 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 122 L C 1.305 178.121 176.870 -0.089 0.000 1.064 122 L CA 1.386 56.092 54.840 -0.224 0.000 0.821 122 L CB 0.210 42.188 42.059 -0.135 0.000 1.027 122 L HN 0.873 nan 8.230 nan 0.000 0.476 123 N N 0.211 118.861 118.700 -0.083 0.000 2.818 123 N HA 0.206 4.946 4.740 -0.000 0.000 0.301 123 N C -2.264 173.218 175.510 -0.046 0.000 1.821 123 N CA -1.365 51.663 53.050 -0.037 0.000 0.930 123 N CB 0.955 39.439 38.487 -0.005 0.000 1.263 123 N HN -0.043 nan 8.380 nan 0.000 0.487 124 P HA -0.049 nan 4.420 nan 0.000 0.238 124 P C 0.803 178.080 177.300 -0.039 0.000 1.649 124 P CA 0.176 63.245 63.100 -0.052 0.000 0.960 124 P CB 0.302 31.971 31.700 -0.053 0.000 1.911 125 V N 0.259 120.151 119.914 -0.037 0.000 2.379 125 V HA 0.151 4.270 4.120 -0.000 0.000 0.243 125 V C 1.382 177.453 176.094 -0.039 0.000 1.035 125 V CA 2.097 64.374 62.300 -0.038 0.000 1.035 125 V CB -0.918 30.880 31.823 -0.043 0.000 0.673 125 V HN 0.598 nan 8.190 nan 0.000 0.457 126 G N 0.507 109.285 108.800 -0.037 0.000 2.569 126 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.259 126 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.259 126 G C -0.453 174.424 174.900 -0.038 0.000 1.263 126 G CA 0.139 45.219 45.100 -0.033 0.000 0.928 126 G HN 0.557 nan 8.290 nan 0.000 0.572 127 D N 1.187 121.567 120.400 -0.033 0.000 2.389 127 D HA 0.311 4.951 4.640 -0.000 0.000 0.247 127 D C 1.496 177.769 176.300 -0.046 0.000 1.128 127 D CA 0.278 54.256 54.000 -0.036 0.000 0.884 127 D CB 1.150 41.935 40.800 -0.026 0.000 1.194 127 D HN 0.501 nan 8.370 nan 0.000 0.441 128 E N 1.546 121.708 120.200 -0.063 0.000 2.085 128 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 128 E C 1.603 178.173 176.600 -0.051 0.000 0.994 128 E CA 1.277 57.627 56.400 -0.083 0.000 0.801 128 E CB 0.106 29.730 29.700 -0.126 0.000 0.743 128 E HN 0.536 nan 8.360 nan 0.000 0.453 129 E N 0.360 120.541 120.200 -0.031 0.000 2.047 129 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 129 E C 2.070 178.665 176.600 -0.008 0.000 0.987 129 E CA 1.364 57.757 56.400 -0.011 0.000 0.799 129 E CB -0.163 29.536 29.700 -0.002 0.000 0.752 129 E HN 0.501 nan 8.360 nan 0.000 0.449 130 E N 0.997 121.188 120.200 -0.014 0.000 2.204 130 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 130 E C 1.823 178.411 176.600 -0.021 0.000 0.989 130 E CA 1.184 57.575 56.400 -0.015 0.000 0.824 130 E CB -0.199 29.491 29.700 -0.017 0.000 0.756 130 E HN 0.061 nan 8.360 nan 0.000 0.477 131 N N 1.111 119.796 118.700 -0.026 0.000 2.142 131 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 131 N C 1.727 177.224 175.510 -0.021 0.000 1.023 131 N CA 1.419 54.452 53.050 -0.028 0.000 0.852 131 N CB -0.086 38.379 38.487 -0.036 0.000 0.998 131 N HN 0.085 nan 8.380 nan 0.000 0.424 132 V N 1.030 120.936 119.914 -0.014 0.000 2.287 132 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 132 V C 2.264 178.354 176.094 -0.006 0.000 1.053 132 V CA 1.228 63.529 62.300 0.001 0.000 1.027 132 V CB -0.520 31.314 31.823 0.019 0.000 0.646 132 V HN 0.355 nan 8.190 nan 0.000 0.447 133 I N 0.145 120.710 120.570 -0.009 0.000 2.163 133 I HA -0.209 3.960 4.170 -0.000 0.000 0.243 133 I C 2.609 178.687 176.117 -0.065 0.000 1.085 133 I CA 1.827 63.106 61.300 -0.035 0.000 1.347 133 I CB -1.212 36.775 38.000 -0.021 0.000 1.044 133 I HN 0.412 nan 8.210 nan 0.000 0.408 134 E N 1.307 121.479 120.200 -0.047 0.000 2.110 134 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 134 E C 2.255 178.823 176.600 -0.053 0.000 0.988 134 E CA 1.564 57.934 56.400 -0.050 0.000 0.804 134 E CB -0.652 29.026 29.700 -0.037 0.000 0.745 134 E HN 0.428 nan 8.360 nan 0.000 0.458 135 G N -0.004 108.771 108.800 -0.042 0.000 2.418 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 135 G C 1.758 176.626 174.900 -0.054 0.000 1.158 135 G CA 1.046 46.124 45.100 -0.036 0.000 0.771 135 G HN 0.265 nan 8.290 nan 0.000 0.545 136 V N 0.759 120.628 119.914 -0.075 0.000 2.343 136 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 136 V C 2.808 178.804 176.094 -0.162 0.000 1.051 136 V CA 2.230 64.455 62.300 -0.125 0.000 1.036 136 V CB -0.394 31.311 31.823 -0.196 0.000 0.654 136 V HN 0.367 nan 8.190 nan 0.000 0.451 137 K N -0.293 120.013 120.400 -0.158 0.000 2.057 137 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 137 K C 2.397 178.943 176.600 -0.089 0.000 1.049 137 K CA 1.316 57.520 56.287 -0.138 0.000 0.931 137 K CB -0.254 32.178 32.500 -0.113 0.000 0.714 137 K HN 0.395 nan 8.250 nan 0.000 0.440 138 R N 0.829 121.288 120.500 -0.068 0.000 2.083 138 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 138 R C 2.422 178.697 176.300 -0.041 0.000 1.137 138 R CA 1.281 57.353 56.100 -0.045 0.000 0.951 138 R CB -0.450 29.829 30.300 -0.035 0.000 0.851 138 R HN 0.159 nan 8.270 nan 0.000 0.434 139 L N 0.724 121.919 121.223 -0.047 0.000 2.017 139 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 139 L C 2.446 179.291 176.870 -0.043 0.000 1.073 139 L CA 1.478 56.295 54.840 -0.039 0.000 0.745 139 L CB -0.336 41.697 42.059 -0.042 0.000 0.894 139 L HN 0.153 nan 8.230 nan 0.000 0.432 140 K N -0.219 120.142 120.400 -0.065 0.000 2.147 140 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 140 K C 2.129 178.705 176.600 -0.040 0.000 1.049 140 K CA 1.664 57.915 56.287 -0.059 0.000 0.936 140 K CB -0.071 32.374 32.500 -0.091 0.000 0.722 140 K HN 0.389 nan 8.250 nan 0.000 0.446 141 S N -0.048 115.627 115.700 -0.041 0.000 2.558 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 141 S C 0.902 175.494 174.600 -0.014 0.000 0.975 141 S CA -0.336 57.848 58.200 -0.028 0.000 0.912 141 S CB 0.209 63.390 63.200 -0.032 0.000 0.776 141 S HN 0.063 nan 8.310 nan 0.000 0.526 142 S N 2.868 118.562 115.700 -0.010 0.000 2.531 142 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 142 S C -1.788 172.822 174.600 0.017 0.000 1.305 142 S CA -1.327 56.875 58.200 0.004 0.000 1.058 142 S CB 0.827 64.032 63.200 0.008 0.000 0.899 142 S HN 0.094 nan 8.310 nan 0.000 0.493 143 P HA 0.025 nan 4.420 nan 0.000 0.226 143 P C 0.971 178.307 177.300 0.060 0.000 1.153 143 P CA 0.736 63.854 63.100 0.030 0.000 0.777 143 P CB 0.073 31.783 31.700 0.017 0.000 0.794 144 L N -1.462 119.804 121.223 0.072 0.000 2.313 144 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 144 L C 0.773 177.760 176.870 0.194 0.000 1.119 144 L CA 0.406 55.331 54.840 0.143 0.000 0.809 144 L CB -0.241 41.891 42.059 0.122 0.000 0.933 144 L HN -0.059 nan 8.230 nan 0.000 0.449 145 I N 0.864 121.488 120.570 0.090 0.000 2.307 145 I HA 0.295 4.464 4.170 -0.000 0.000 0.289 145 I C -2.139 173.994 176.117 0.028 0.000 1.021 145 I CA -2.516 58.802 61.300 0.031 0.000 1.224 145 I CB 0.417 38.414 38.000 -0.004 0.000 1.376 145 I HN -0.263 nan 8.210 nan 0.000 0.470 146 P HA 0.026 nan 4.420 nan 0.000 0.266 146 P C 0.907 178.208 177.300 0.001 0.000 1.195 146 P CA -0.036 63.078 63.100 0.024 0.000 0.768 146 P CB 0.550 32.251 31.700 0.002 0.000 0.838 147 E N 0.946 121.153 120.200 0.011 0.000 2.333 147 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 147 E C 1.146 177.746 176.600 0.001 0.000 1.007 147 E CA 1.274 57.677 56.400 0.005 0.000 0.845 147 E CB -0.445 29.262 29.700 0.011 0.000 0.766 147 E HN 0.412 nan 8.360 nan 0.000 0.507 148 S N 0.750 116.450 115.700 -0.000 0.000 2.522 148 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 148 S C 1.041 175.632 174.600 -0.014 0.000 0.986 148 S CA -0.163 58.036 58.200 -0.002 0.000 0.929 148 S CB -0.262 62.939 63.200 0.001 0.000 0.769 148 S HN 0.132 nan 8.310 nan 0.000 0.529 149 I N 3.237 123.789 120.570 -0.030 0.000 2.533 149 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 149 I C 1.101 177.184 176.117 -0.057 0.000 1.109 149 I CA -0.154 61.118 61.300 -0.047 0.000 1.412 149 I CB -0.158 37.801 38.000 -0.068 0.000 1.396 149 I HN 0.222 nan 8.210 nan 0.000 0.543 150 G N 6.316 115.079 108.800 -0.063 0.000 2.355 150 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 150 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 150 G C -0.418 174.290 174.900 -0.320 0.000 1.198 150 G CA -0.216 44.791 45.100 -0.155 0.000 0.876 150 G HN 0.403 nan 8.290 nan 0.000 0.478 151 V N 5.114 124.803 119.914 -0.376 0.000 2.407 151 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 151 V C -0.526 175.392 176.094 -0.293 0.000 1.018 151 V CA -0.862 61.273 62.300 -0.276 0.000 0.842 151 V CB 1.011 32.770 31.823 -0.106 0.000 0.996 151 V HN 0.760 nan 8.190 nan 0.000 0.426 152 H N 2.530 121.691 119.070 0.151 0.000 2.670 152 H HA 0.763 5.319 4.556 -0.000 0.000 0.361 152 H C 0.115 175.535 175.328 0.154 0.000 1.169 152 H CA -0.639 55.520 56.048 0.186 0.000 1.198 152 H CB 2.651 32.461 29.762 0.079 0.000 1.700 152 H HN 0.774 nan 8.280 nan 0.000 0.542 153 G N 1.219 110.203 108.800 0.307 0.000 2.666 153 G HA2 0.566 4.525 3.960 -0.000 0.000 0.303 153 G HA3 0.566 4.525 3.960 -0.000 0.000 0.303 153 G C -1.049 173.935 174.900 0.140 0.000 1.412 153 G CA -0.501 44.709 45.100 0.184 0.000 0.979 153 G HN 0.373 nan 8.290 nan 0.000 0.507 154 L N 1.542 122.823 121.223 0.096 0.000 2.327 154 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 154 L C -0.855 176.049 176.870 0.056 0.000 1.024 154 L CA -1.158 53.723 54.840 0.067 0.000 0.825 154 L CB 2.779 44.870 42.059 0.054 0.000 1.386 154 L HN 0.497 nan 8.230 nan 0.000 0.417 155 I N 1.436 122.034 120.570 0.045 0.000 2.533 155 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 155 I C -1.411 174.735 176.117 0.048 0.000 1.056 155 I CA -0.551 60.775 61.300 0.043 0.000 1.057 155 I CB 2.362 40.378 38.000 0.026 0.000 1.240 155 I HN 0.561 nan 8.210 nan 0.000 0.423 156 I N 6.732 127.344 120.570 0.070 0.000 2.460 156 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 156 I C -0.411 175.752 176.117 0.076 0.000 0.989 156 I CA -0.551 60.788 61.300 0.064 0.000 1.173 156 I CB 1.333 39.369 38.000 0.061 0.000 1.338 156 I HN 0.578 nan 8.210 nan 0.000 0.456 157 D N 6.355 126.786 120.400 0.051 0.000 2.371 157 D HA -0.021 4.619 4.640 -0.000 0.000 0.256 157 D C 0.973 177.306 176.300 0.055 0.000 1.193 157 D CA 0.001 54.031 54.000 0.050 0.000 0.881 157 D CB 1.199 42.018 40.800 0.031 0.000 1.143 157 D HN 0.546 nan 8.370 nan 0.000 0.473 158 I N 4.591 125.209 120.570 0.080 0.000 2.700 158 I HA -0.203 3.966 4.170 -0.000 0.000 0.261 158 I C 1.425 177.553 176.117 0.019 0.000 1.219 158 I CA 1.014 62.347 61.300 0.054 0.000 1.463 158 I CB -0.116 37.946 38.000 0.103 0.000 1.092 158 I HN 0.392 nan 8.210 nan 0.000 0.452 159 N N -1.345 117.369 118.700 0.024 0.000 2.348 159 N HA 0.060 4.800 4.740 -0.000 0.000 0.183 159 N C 1.609 177.125 175.510 0.009 0.000 1.094 159 N CA 1.266 54.324 53.050 0.013 0.000 0.885 159 N CB 0.266 38.762 38.487 0.015 0.000 1.065 159 N HN 0.471 nan 8.380 nan 0.000 0.472 160 T N -3.753 110.809 114.554 0.012 0.000 2.969 160 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 160 T C 1.380 176.085 174.700 0.008 0.000 1.021 160 T CA 0.777 62.883 62.100 0.009 0.000 1.003 160 T CB 0.668 69.542 68.868 0.010 0.000 1.040 160 T HN 0.159 nan 8.240 nan 0.000 0.492 161 G N 1.768 110.575 108.800 0.011 0.000 2.143 161 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 161 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 161 G C 0.089 174.996 174.900 0.012 0.000 0.981 161 G CA 0.120 45.226 45.100 0.010 0.000 0.665 161 G HN 0.837 nan 8.290 nan 0.000 0.528 162 R N 0.247 120.755 120.500 0.014 0.000 2.389 162 R HA 0.641 4.981 4.340 -0.000 0.000 0.295 162 R C 0.511 176.820 176.300 0.016 0.000 1.075 162 R CA -0.350 55.757 56.100 0.012 0.000 1.005 162 R CB 0.187 30.494 30.300 0.010 0.000 0.987 162 R HN 0.243 nan 8.270 nan 0.000 0.452 163 L N 4.225 125.455 121.223 0.012 0.000 2.325 163 L HA 0.449 4.789 4.340 -0.000 0.000 0.279 163 L C 0.107 176.983 176.870 0.011 0.000 1.054 163 L CA -0.529 54.319 54.840 0.014 0.000 0.804 163 L CB 1.395 43.459 42.059 0.008 0.000 1.200 163 L HN 0.587 nan 8.230 nan 0.000 0.436 164 K N 5.370 125.780 120.400 0.016 0.000 2.502 164 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 164 K C -2.633 173.978 176.600 0.019 0.000 0.947 164 K CA -1.702 54.594 56.287 0.014 0.000 0.834 164 K CB 2.136 34.645 32.500 0.016 0.000 1.112 164 K HN 0.193 nan 8.250 nan 0.000 0.427 165 P HA 0.069 nan 4.420 nan 0.000 0.276 165 P C -0.111 177.211 177.300 0.037 0.000 1.230 165 P CA -0.188 62.922 63.100 0.017 0.000 0.776 165 P CB 1.141 32.834 31.700 -0.011 0.000 0.888 166 L N 2.024 123.290 121.223 0.071 0.000 2.609 166 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 166 L C 0.251 177.224 176.870 0.172 0.000 1.064 166 L CA 0.321 55.219 54.840 0.096 0.000 0.873 166 L CB 0.185 42.299 42.059 0.091 0.000 1.139 166 L HN 0.369 nan 8.230 nan 0.000 0.490 167 Y N 0.542 120.868 120.300 0.044 0.000 2.348 167 Y HA 0.511 5.061 4.550 -0.000 0.000 0.321 167 Y C -1.833 174.133 175.900 0.111 0.000 1.163 167 Y CA -1.078 57.056 58.100 0.056 0.000 1.070 167 Y CB 1.201 39.685 38.460 0.041 0.000 1.250 167 Y HN -0.271 nan 8.280 nan 0.000 0.425 168 L N 6.054 126.930 121.223 -0.579 0.000 2.313 168 L HA 0.360 4.699 4.340 -0.000 0.000 0.283 168 L C 0.424 177.011 176.870 -0.471 0.000 1.013 168 L CA -0.147 54.540 54.840 -0.256 0.000 0.816 168 L CB 1.491 43.441 42.059 -0.181 0.000 1.236 168 L HN 0.862 nan 8.230 nan 0.000 0.419 169 D N 0.997 121.440 120.400 0.071 0.000 2.214 169 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 169 D C 0.541 176.901 176.300 0.100 0.000 0.973 169 D CA 0.863 54.857 54.000 -0.010 0.000 0.880 169 D CB 0.744 41.491 40.800 -0.089 0.000 1.031 169 D HN 0.712 nan 8.370 nan 0.000 0.468 170 E N 0.000 120.400 120.200 0.334 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 170 E CA 0.000 56.493 56.400 0.156 0.000 0.976 170 E CB 0.000 29.802 29.700 0.171 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440