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 1y97_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGXSEAPRAE TFVFLDLEAT GLPSVEPEIA ELSLFAVHRS SLENPEHXXX DATA SEQUENCE GALVLPRVLD KLTLCXCPER PFTAKASEIT GLSSEGLARC RKAGFDGAVV DATA SEQUENCE RTLQAFLSRQ AGPICLVAHN GFDYDFPLLC AELRRLGARL PRDTVCLDTL DATA SEQUENCE PALRGLDRAH XXXXXXXXXX GYSLGSLFHR YFRAEPSXXX SAEGDVHTLL DATA SEQUENCE LIFLHRAAEL LAWADEQARG WAHIEPXYLP 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 -1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 -1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 E N 0.598 120.796 120.200 -0.003 0.000 2.216 3 E HA 0.224 4.574 4.350 0.000 0.000 0.192 3 E C 1.124 177.736 176.600 0.020 0.000 0.988 3 E CA 1.001 57.406 56.400 0.009 0.000 0.834 3 E CB -0.399 29.309 29.700 0.014 0.000 0.772 3 E HN 0.830 nan 8.360 nan 0.000 0.479 4 A N 4.255 127.089 122.820 0.024 0.000 2.524 4 A HA 0.151 4.471 4.320 0.000 0.000 0.250 4 A C -1.915 175.685 177.584 0.027 0.000 1.078 4 A CA -0.916 51.142 52.037 0.034 0.000 0.761 4 A CB -0.371 18.656 19.000 0.045 0.000 1.012 4 A HN -0.070 nan 8.150 nan 0.000 0.500 5 P HA 0.080 nan 4.420 nan 0.000 0.269 5 P C -0.339 176.971 177.300 0.016 0.000 1.209 5 P CA -0.315 62.793 63.100 0.013 0.000 0.776 5 P CB 0.542 32.242 31.700 0.001 0.000 0.876 6 R N 1.878 122.393 120.500 0.025 0.000 2.401 6 R HA 0.384 4.724 4.340 0.000 0.000 0.299 6 R C -0.044 176.267 176.300 0.019 0.000 1.064 6 R CA -0.304 55.824 56.100 0.046 0.000 1.000 6 R CB 0.147 30.480 30.300 0.056 0.000 0.973 6 R HN 0.575 nan 8.270 nan 0.000 0.438 7 A N 3.619 126.440 122.820 0.002 0.000 2.354 7 A HA 0.145 4.465 4.320 0.000 0.000 0.269 7 A C 0.329 177.896 177.584 -0.028 0.000 1.109 7 A CA -0.430 51.527 52.037 -0.133 0.000 0.800 7 A CB 0.735 19.438 19.000 -0.495 0.000 1.045 7 A HN 0.880 nan 8.150 nan 0.000 0.489 8 E N 0.561 120.710 120.200 -0.086 0.000 2.340 8 E HA 0.089 4.439 4.350 0.000 0.000 0.198 8 E C -0.170 176.338 176.600 -0.154 0.000 0.961 8 E CA 0.879 57.228 56.400 -0.084 0.000 0.905 8 E CB 0.619 30.301 29.700 -0.029 0.000 0.884 8 E HN 0.640 nan 8.360 nan 0.000 0.491 9 T N 0.571 115.042 114.554 -0.138 0.000 2.876 9 T HA 0.498 4.848 4.350 0.000 0.000 0.289 9 T C -0.960 173.600 174.700 -0.233 0.000 1.014 9 T CA -0.480 61.590 62.100 -0.051 0.000 0.986 9 T CB 0.988 69.845 68.868 -0.018 0.000 1.021 9 T HN -0.221 nan 8.240 nan 0.000 0.458 10 F N 1.890 121.814 119.950 -0.045 0.000 2.426 10 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 10 F C -0.059 175.709 175.800 -0.053 0.000 1.124 10 F CA -1.045 56.876 58.000 -0.132 0.000 1.008 10 F CB 1.458 40.323 39.000 -0.226 0.000 1.139 10 F HN 0.159 nan 8.300 nan 0.000 0.452 11 V N 5.447 125.316 119.914 -0.074 0.000 2.311 11 V HA 0.278 4.398 4.120 0.000 0.000 0.275 11 V C -0.223 175.875 176.094 0.007 0.000 1.022 11 V CA -0.825 61.532 62.300 0.096 0.000 0.830 11 V CB 0.086 31.964 31.823 0.091 0.000 1.012 11 V HN 0.450 nan 8.190 nan 0.000 0.452 12 F N 6.330 126.356 119.950 0.128 0.000 2.412 12 F HA 0.657 5.184 4.527 0.000 0.000 0.348 12 F C 0.146 175.991 175.800 0.075 0.000 1.102 12 F CA -0.378 57.663 58.000 0.069 0.000 1.196 12 F CB 1.157 40.140 39.000 -0.029 0.000 1.144 12 F HN 0.432 nan 8.300 nan 0.000 0.541 13 L N 0.311 121.644 121.223 0.183 0.000 2.469 13 L HA 0.848 5.188 4.340 0.000 0.000 0.256 13 L C -1.771 175.155 176.870 0.094 0.000 1.006 13 L CA -0.743 54.180 54.840 0.139 0.000 0.832 13 L CB 2.165 44.313 42.059 0.148 0.000 1.421 13 L HN 0.398 nan 8.230 nan 0.000 0.410 14 D N 0.473 120.920 120.400 0.079 0.000 2.661 14 D HA 0.771 5.411 4.640 0.000 0.000 0.228 14 D C -1.679 174.679 176.300 0.096 0.000 1.183 14 D CA -0.175 53.868 54.000 0.071 0.000 0.844 14 D CB 2.261 43.084 40.800 0.038 0.000 1.555 14 D HN 0.796 nan 8.370 nan 0.000 0.453 15 L N 1.666 122.960 121.223 0.119 0.000 2.381 15 L HA 0.537 4.877 4.340 0.000 0.000 0.268 15 L C -0.385 176.579 176.870 0.156 0.000 0.997 15 L CA -0.933 53.996 54.840 0.148 0.000 0.818 15 L CB 2.053 44.219 42.059 0.177 0.000 1.310 15 L HN 0.252 nan 8.230 nan 0.000 0.416 16 E N 2.468 122.758 120.200 0.151 0.000 2.129 16 E HA 0.653 5.003 4.350 0.000 0.000 0.268 16 E C -0.739 175.973 176.600 0.187 0.000 0.900 16 E CA -0.292 56.203 56.400 0.158 0.000 0.755 16 E CB 2.468 32.253 29.700 0.142 0.000 1.117 16 E HN 0.678 nan 8.360 nan 0.000 0.410 17 A N 1.479 124.422 122.820 0.205 0.000 2.389 17 A HA 0.518 4.838 4.320 0.000 0.000 0.293 17 A C 0.958 178.611 177.584 0.115 0.000 1.186 17 A CA -0.329 51.809 52.037 0.168 0.000 0.828 17 A CB 0.706 19.867 19.000 0.269 0.000 1.369 17 A HN 0.534 nan 8.150 nan 0.000 0.446 18 T N -2.833 111.696 114.554 -0.043 0.000 3.113 18 T HA 0.472 4.822 4.350 0.000 0.000 0.256 18 T C 0.854 175.582 174.700 0.046 0.000 1.131 18 T CA 1.046 63.063 62.100 -0.138 0.000 1.074 18 T CB -0.405 68.229 68.868 -0.391 0.000 0.944 18 T HN 2.207 nan 8.240 nan 0.000 0.516 19 G N 0.293 109.157 108.800 0.107 0.000 2.344 19 G HA2 0.388 4.348 3.960 0.000 0.000 0.282 19 G HA3 0.388 4.348 3.960 0.000 0.000 0.282 19 G C -1.594 173.405 174.900 0.165 0.000 1.281 19 G CA -1.020 44.142 45.100 0.105 0.000 0.877 19 G HN 0.314 nan 8.290 nan 0.000 0.494 20 L N 0.965 122.262 121.223 0.123 0.000 2.454 20 L HA 0.338 4.678 4.340 0.000 0.000 0.256 20 L C -1.149 175.848 176.870 0.212 0.000 1.136 20 L CA -1.695 53.251 54.840 0.177 0.000 0.804 20 L CB 1.395 43.503 42.059 0.082 0.000 1.181 20 L HN 0.338 nan 8.230 nan 0.000 0.469 21 P HA -0.224 nan 4.420 nan 0.000 0.216 21 P C 1.514 178.858 177.300 0.072 0.000 1.154 21 P CA 1.655 64.854 63.100 0.165 0.000 0.865 21 P CB 0.040 31.838 31.700 0.163 0.000 0.789 22 S N -1.769 113.964 115.700 0.055 0.000 2.528 22 S HA -0.089 4.381 4.470 0.000 0.000 0.244 22 S C 1.580 176.166 174.600 -0.023 0.000 0.982 22 S CA 1.100 59.309 58.200 0.014 0.000 0.953 22 S CB -1.288 61.923 63.200 0.018 0.000 0.754 22 S HN 0.010 nan 8.310 nan 0.000 0.529 23 V N 0.954 120.851 119.914 -0.028 0.000 3.643 23 V HA 0.212 4.332 4.120 0.000 0.000 0.280 23 V C 0.235 176.220 176.094 -0.182 0.000 1.351 23 V CA 0.074 62.330 62.300 -0.072 0.000 1.073 23 V CB -0.946 30.860 31.823 -0.028 0.000 0.863 23 V HN 0.538 nan 8.190 nan 0.000 0.436 24 E N 0.150 120.196 120.200 -0.257 0.000 2.260 24 E HA -0.144 4.206 4.350 0.000 0.000 0.204 24 E C -2.215 174.158 176.600 -0.379 0.000 1.319 24 E CA 0.171 56.159 56.400 -0.687 0.000 0.679 24 E CB -1.281 27.801 29.700 -1.029 0.000 1.158 24 E HN 0.474 nan 8.360 nan 0.000 0.376 25 P HA 0.056 nan 4.420 nan 0.000 0.271 25 P C -0.146 177.191 177.300 0.061 0.000 1.244 25 P CA 0.537 63.641 63.100 0.008 0.000 0.793 25 P CB 0.767 32.538 31.700 0.118 0.000 0.984 26 E N -0.097 120.100 120.200 -0.004 0.000 2.343 26 E HA 0.457 4.807 4.350 0.000 0.000 0.270 26 E C -0.402 176.204 176.600 0.009 0.000 0.895 26 E CA -1.014 55.392 56.400 0.010 0.000 0.767 26 E CB 1.653 31.334 29.700 -0.032 0.000 1.248 26 E HN 0.347 nan 8.360 nan 0.000 0.440 27 I N 1.834 122.440 120.570 0.061 0.000 2.556 27 I HA 0.055 4.225 4.170 0.000 0.000 0.284 27 I C 0.843 177.029 176.117 0.114 0.000 1.114 27 I CA 0.387 61.758 61.300 0.118 0.000 1.418 27 I CB 0.892 39.011 38.000 0.198 0.000 1.394 27 I HN 0.700 nan 8.210 nan 0.000 0.552 28 A N 5.300 128.191 122.820 0.119 0.000 2.167 28 A HA 0.218 4.538 4.320 0.000 0.000 0.208 28 A C 0.581 178.260 177.584 0.158 0.000 1.198 28 A CA 0.322 52.452 52.037 0.155 0.000 0.863 28 A CB 0.334 19.507 19.000 0.289 0.000 0.904 28 A HN 0.777 nan 8.150 nan 0.000 0.484 29 E N -0.252 120.036 120.200 0.146 0.000 2.381 29 E HA 0.500 4.850 4.350 0.000 0.000 0.286 29 E C -1.871 174.796 176.600 0.112 0.000 0.960 29 E CA -0.568 55.901 56.400 0.116 0.000 0.793 29 E CB 1.530 31.295 29.700 0.109 0.000 1.225 29 E HN 0.378 nan 8.360 nan 0.000 0.420 30 L N 1.315 122.591 121.223 0.089 0.000 2.422 30 L HA 0.849 5.189 4.340 0.000 0.000 0.264 30 L C -1.614 175.292 176.870 0.060 0.000 0.984 30 L CA -0.439 54.452 54.840 0.086 0.000 0.819 30 L CB 2.321 44.440 42.059 0.100 0.000 1.330 30 L HN 0.437 nan 8.230 nan 0.000 0.410 31 S N 3.241 118.990 115.700 0.081 0.000 2.571 31 S HA 0.809 5.279 4.470 0.000 0.000 0.284 31 S C -1.270 173.424 174.600 0.157 0.000 1.128 31 S CA -0.441 57.832 58.200 0.121 0.000 0.970 31 S CB 1.546 64.852 63.200 0.176 0.000 1.039 31 S HN 0.546 nan 8.310 nan 0.000 0.485 32 L N 4.361 125.681 121.223 0.163 0.000 2.362 32 L HA 0.671 5.011 4.340 0.000 0.000 0.275 32 L C -1.355 175.819 176.870 0.508 0.000 0.998 32 L CA -0.169 54.800 54.840 0.214 0.000 0.820 32 L CB 1.433 43.444 42.059 -0.079 0.000 1.270 32 L HN 0.582 nan 8.230 nan 0.000 0.415 33 F N 2.472 122.545 119.950 0.204 0.000 2.434 33 F HA 0.666 5.193 4.527 -0.000 0.000 0.355 33 F C 0.367 176.357 175.800 0.317 0.000 1.115 33 F CA -1.164 56.975 58.000 0.232 0.000 1.010 33 F CB 1.567 40.656 39.000 0.148 0.000 1.234 33 F HN 0.468 nan 8.300 nan 0.000 0.439 34 A N 4.079 127.164 122.820 0.442 0.000 2.276 34 A HA 0.740 5.060 4.320 0.000 0.000 0.300 34 A C -0.870 176.856 177.584 0.237 0.000 1.235 34 A CA -0.455 51.767 52.037 0.308 0.000 0.867 34 A CB 0.323 19.401 19.000 0.130 0.000 1.137 34 A HN 0.470 nan 8.150 nan 0.000 0.527 35 V N 3.255 123.341 119.914 0.286 0.000 2.540 35 V HA 0.236 4.356 4.120 0.000 0.000 0.302 35 V C -0.131 176.119 176.094 0.260 0.000 1.035 35 V CA -0.632 61.822 62.300 0.256 0.000 0.873 35 V CB 1.465 33.455 31.823 0.277 0.000 0.992 35 V HN 1.019 nan 8.190 nan 0.000 0.428 36 H N 3.422 122.575 119.070 0.137 0.000 2.732 36 H HA 0.249 4.805 4.556 -0.000 0.000 0.351 36 H C 1.347 176.777 175.328 0.169 0.000 1.090 36 H CA 0.313 56.445 56.048 0.139 0.000 1.431 36 H CB 0.797 30.605 29.762 0.077 0.000 1.447 36 H HN 0.594 nan 8.280 nan 0.000 0.582 37 R N 2.303 122.604 120.500 -0.332 0.000 2.133 37 R HA -0.236 4.105 4.340 0.000 0.000 0.247 37 R C 1.858 178.180 176.300 0.037 0.000 1.151 37 R CA 1.900 57.945 56.100 -0.091 0.000 0.971 37 R CB -0.219 30.020 30.300 -0.101 0.000 0.866 37 R HN 0.714 nan 8.270 nan 0.000 0.447 38 S N 0.023 115.874 115.700 0.251 0.000 2.378 38 S HA -0.212 4.258 4.470 0.000 0.000 0.229 38 S C 1.946 176.641 174.600 0.158 0.000 1.052 38 S CA 2.042 60.415 58.200 0.288 0.000 1.084 38 S CB -0.298 63.121 63.200 0.364 0.000 0.950 38 S HN 0.424 nan 8.310 nan 0.000 0.440 39 S N 1.372 117.169 115.700 0.161 0.000 2.383 39 S HA 0.072 4.542 4.470 0.000 0.000 0.227 39 S C 1.768 176.408 174.600 0.066 0.000 1.026 39 S CA 0.851 59.108 58.200 0.094 0.000 0.981 39 S CB -0.365 62.890 63.200 0.092 0.000 0.818 39 S HN 0.365 nan 8.310 nan 0.000 0.472 40 L N 1.009 122.269 121.223 0.060 0.000 2.217 40 L HA -0.008 4.332 4.340 0.000 0.000 0.211 40 L C 1.951 178.860 176.870 0.066 0.000 1.107 40 L CA 0.994 55.876 54.840 0.070 0.000 0.783 40 L CB -0.456 41.623 42.059 0.034 0.000 0.919 40 L HN 0.308 nan 8.230 nan 0.000 0.442 41 E N 0.121 120.353 120.200 0.053 0.000 2.489 41 E HA 0.000 4.350 4.350 0.000 0.000 0.193 41 E C -0.278 176.352 176.600 0.050 0.000 1.057 41 E CA 0.133 56.562 56.400 0.048 0.000 0.866 41 E CB 0.152 29.883 29.700 0.052 0.000 0.916 41 E HN 0.507 nan 8.360 nan 0.000 0.500 42 N N 0.924 119.656 118.700 0.053 0.000 2.700 42 N HA 0.143 4.883 4.740 0.000 0.000 0.242 42 N C -2.893 172.640 175.510 0.037 0.000 1.541 42 N CA -0.984 52.097 53.050 0.051 0.000 0.764 42 N CB 1.319 39.837 38.487 0.052 0.000 1.319 42 N HN -0.093 nan 8.380 nan 0.000 0.518 43 P HA -0.027 nan 4.420 nan 0.000 0.264 43 P C -0.382 176.844 177.300 -0.124 0.000 1.183 43 P CA 0.443 63.518 63.100 -0.041 0.000 0.763 43 P CB 0.727 32.415 31.700 -0.021 0.000 0.807 44 E N 1.752 121.830 120.200 -0.204 0.000 2.250 44 E HA 0.363 4.713 4.350 0.000 0.000 0.269 44 E C 0.038 176.358 176.600 -0.466 0.000 1.018 44 E CA -0.546 55.735 56.400 -0.199 0.000 0.873 44 E CB 0.857 30.508 29.700 -0.082 0.000 1.134 44 E HN 0.566 nan 8.360 nan 0.000 0.403 50 A N 0.523 123.432 122.820 0.148 0.000 2.322 50 A HA 0.725 5.045 4.320 0.000 0.000 0.269 50 A C 0.136 177.861 177.584 0.234 0.000 1.094 50 A CA -0.422 51.715 52.037 0.167 0.000 0.807 50 A CB 0.818 19.856 19.000 0.062 0.000 1.047 50 A HN 0.957 nan 8.150 nan 0.000 0.487 51 L N 2.655 123.955 121.223 0.128 0.000 2.455 51 L HA 0.440 4.780 4.340 0.000 0.000 0.272 51 L C 0.121 176.887 176.870 -0.172 0.000 1.174 51 L CA 0.616 55.378 54.840 -0.130 0.000 0.869 51 L CB 0.418 42.435 42.059 -0.069 0.000 1.130 51 L HN 0.733 nan 8.230 nan 0.000 0.474 52 V N 3.005 122.795 119.914 -0.207 0.000 3.074 52 V HA 0.566 4.686 4.120 0.000 0.000 0.314 52 V C -0.136 175.880 176.094 -0.130 0.000 1.117 52 V CA -1.384 60.840 62.300 -0.126 0.000 1.014 52 V CB 1.585 33.368 31.823 -0.066 0.000 1.057 52 V HN 0.610 nan 8.190 nan 0.000 0.438 53 L N 2.297 123.463 121.223 -0.096 0.000 2.483 53 L HA 0.424 4.764 4.340 0.000 0.000 0.275 53 L C -2.072 174.761 176.870 -0.062 0.000 1.220 53 L CA -1.075 53.709 54.840 -0.094 0.000 0.833 53 L CB -0.650 41.373 42.059 -0.061 0.000 1.102 53 L HN 0.604 nan 8.230 nan 0.000 0.490 54 P HA 0.071 nan 4.420 nan 0.000 0.266 54 P C 0.169 177.459 177.300 -0.016 0.000 1.195 54 P CA -0.255 62.830 63.100 -0.024 0.000 0.768 54 P CB 0.518 32.218 31.700 0.001 0.000 0.838 55 R N 3.107 123.600 120.500 -0.011 0.000 2.092 55 R HA -0.030 4.310 4.340 0.000 0.000 0.231 55 R C -0.006 176.287 176.300 -0.012 0.000 1.119 55 R CA 1.428 57.521 56.100 -0.011 0.000 0.970 55 R CB -0.813 29.483 30.300 -0.007 0.000 0.864 55 R HN 0.303 nan 8.270 nan 0.000 0.440 56 V N 2.284 122.195 119.914 -0.004 0.000 2.353 56 V HA 0.360 4.480 4.120 0.000 0.000 0.264 56 V C -0.683 175.414 176.094 0.004 0.000 1.049 56 V CA -0.450 61.847 62.300 -0.005 0.000 0.896 56 V CB 0.827 32.648 31.823 -0.005 0.000 1.025 56 V HN 0.123 nan 8.190 nan 0.000 0.475 57 L N 4.571 125.784 121.223 -0.016 0.000 2.493 57 L HA 0.644 4.984 4.340 0.000 0.000 0.265 57 L C -1.023 175.825 176.870 -0.036 0.000 0.954 57 L CA -0.142 54.686 54.840 -0.021 0.000 0.844 57 L CB 2.422 44.440 42.059 -0.069 0.000 1.302 57 L HN 0.461 nan 8.230 nan 0.000 0.405 58 D N 4.013 124.420 120.400 0.012 0.000 2.168 58 D HA 0.518 5.158 4.640 0.000 0.000 0.246 58 D C -0.637 175.784 176.300 0.201 0.000 1.050 58 D CA -0.192 53.854 54.000 0.077 0.000 0.857 58 D CB 1.808 42.550 40.800 -0.098 0.000 1.169 58 D HN 0.269 nan 8.370 nan 0.000 0.453 59 K N 1.381 121.887 120.400 0.177 0.000 2.426 59 K HA 0.587 4.907 4.320 0.000 0.000 0.251 59 K C -1.239 175.328 176.600 -0.054 0.000 0.941 59 K CA -0.896 55.359 56.287 -0.053 0.000 0.808 59 K CB 2.598 34.899 32.500 -0.332 0.000 1.265 59 K HN 0.247 nan 8.250 nan 0.000 0.432 60 L N 2.112 123.178 121.223 -0.260 0.000 2.528 60 L HA 0.392 4.732 4.340 0.000 0.000 0.267 60 L C -1.586 175.179 176.870 -0.175 0.000 0.961 60 L CA -0.169 54.444 54.840 -0.378 0.000 0.866 60 L CB 2.254 43.718 42.059 -0.993 0.000 1.248 60 L HN 0.612 nan 8.230 nan 0.000 0.404 61 T N 5.970 120.472 114.554 -0.086 0.000 2.841 61 T HA 0.654 5.004 4.350 0.000 0.000 0.285 61 T C -0.500 174.179 174.700 -0.034 0.000 0.991 61 T CA -0.324 61.765 62.100 -0.018 0.000 0.966 61 T CB 1.726 70.617 68.868 0.037 0.000 0.962 61 T HN 0.396 nan 8.240 nan 0.000 0.438 62 L N 2.095 123.302 121.223 -0.027 0.000 2.401 62 L HA 0.672 5.012 4.340 0.000 0.000 0.266 62 L C -0.491 176.382 176.870 0.005 0.000 0.991 62 L CA -0.869 53.953 54.840 -0.031 0.000 0.818 62 L CB 2.045 44.059 42.059 -0.076 0.000 1.321 62 L HN 0.673 nan 8.230 nan 0.000 0.413 66 P HA 0.284 nan 4.420 nan 0.000 0.274 66 P C 0.505 177.801 177.300 -0.007 0.000 1.231 66 P CA 0.344 63.430 63.100 -0.023 0.000 0.790 66 P CB 0.858 32.448 31.700 -0.183 0.000 0.951 67 E N 0.892 121.093 120.200 0.002 0.000 2.150 67 E HA -0.110 4.240 4.350 0.000 0.000 0.193 67 E C 0.489 177.084 176.600 -0.008 0.000 0.985 67 E CA 0.992 57.398 56.400 0.010 0.000 0.814 67 E CB 0.058 29.769 29.700 0.018 0.000 0.752 67 E HN 0.435 nan 8.360 nan 0.000 0.466 68 R N 0.893 121.367 120.500 -0.044 0.000 2.873 68 R HA 0.326 4.666 4.340 0.000 0.000 0.264 68 R C -2.436 173.825 176.300 -0.066 0.000 1.026 68 R CA -2.195 53.876 56.100 -0.049 0.000 1.002 68 R CB 0.689 30.949 30.300 -0.067 0.000 1.174 68 R HN -0.067 nan 8.270 nan 0.000 0.488 69 P HA -0.033 nan 4.420 nan 0.000 0.269 69 P C -0.825 176.484 177.300 0.016 0.000 1.217 69 P CA 0.272 63.404 63.100 0.053 0.000 0.783 69 P CB 0.423 32.166 31.700 0.072 0.000 0.898 70 F N -0.051 119.912 119.950 0.022 0.000 2.371 70 F HA 0.241 4.768 4.527 0.000 0.000 0.329 70 F C 1.621 177.433 175.800 0.019 0.000 1.107 70 F CA 0.071 58.087 58.000 0.026 0.000 1.137 70 F CB 0.554 39.570 39.000 0.026 0.000 1.214 70 F HN 0.228 nan 8.300 nan 0.000 0.536 71 T N -0.620 114.068 114.554 0.224 0.000 2.904 71 T HA 0.460 4.810 4.350 0.000 0.000 0.290 71 T C 1.046 175.827 174.700 0.136 0.000 1.018 71 T CA -0.350 61.830 62.100 0.134 0.000 1.075 71 T CB 1.457 70.379 68.868 0.090 0.000 0.986 71 T HN 0.712 nan 8.240 nan 0.000 0.523 72 A N 1.857 124.724 122.820 0.079 0.000 1.917 72 A HA -0.133 4.187 4.320 0.000 0.000 0.219 72 A C 2.276 179.883 177.584 0.038 0.000 1.182 72 A CA 2.209 54.274 52.037 0.046 0.000 0.633 72 A CB -0.990 18.026 19.000 0.027 0.000 0.819 72 A HN 0.897 nan 8.150 nan 0.000 0.448 73 K N 0.121 120.547 120.400 0.043 0.000 2.032 73 K HA -0.048 4.272 4.320 0.000 0.000 0.209 73 K C 2.028 178.658 176.600 0.050 0.000 1.048 73 K CA 1.829 58.136 56.287 0.034 0.000 0.927 73 K CB -0.665 31.852 32.500 0.029 0.000 0.712 73 K HN 0.346 nan 8.250 nan 0.000 0.441 74 A N -0.069 122.811 122.820 0.099 0.000 1.883 74 A HA -0.160 4.160 4.320 0.000 0.000 0.217 74 A C 2.304 179.963 177.584 0.125 0.000 1.186 74 A CA 2.291 54.421 52.037 0.156 0.000 0.624 74 A CB -0.976 18.186 19.000 0.270 0.000 0.822 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 S N -0.735 114.991 115.700 0.044 0.000 2.368 75 S HA -0.191 4.279 4.470 0.000 0.000 0.225 75 S C 1.976 176.517 174.600 -0.100 0.000 1.030 75 S CA 1.415 59.500 58.200 -0.193 0.000 0.999 75 S CB -0.296 62.738 63.200 -0.277 0.000 0.844 75 S HN 0.759 nan 8.310 nan 0.000 0.459 76 E N 1.378 121.551 120.200 -0.044 0.000 2.031 76 E HA -0.176 4.174 4.350 0.000 0.000 0.193 76 E C 2.142 178.729 176.600 -0.021 0.000 0.994 76 E CA 1.557 57.938 56.400 -0.032 0.000 0.800 76 E CB -0.266 29.424 29.700 -0.015 0.000 0.752 76 E HN 0.701 nan 8.360 nan 0.000 0.447 77 I N -0.466 120.102 120.570 -0.003 0.000 2.761 77 I HA -0.053 4.117 4.170 0.000 0.000 0.261 77 I C 2.176 178.295 176.117 0.003 0.000 1.198 77 I CA 1.588 62.887 61.300 -0.001 0.000 1.482 77 I CB -0.380 37.623 38.000 0.005 0.000 1.100 77 I HN 0.080 nan 8.210 nan 0.000 0.445 78 T N -2.544 112.018 114.554 0.012 0.000 3.037 78 T HA 0.352 4.702 4.350 0.000 0.000 0.251 78 T C 1.675 176.367 174.700 -0.013 0.000 1.079 78 T CA 0.496 62.609 62.100 0.022 0.000 1.067 78 T CB 0.113 69.032 68.868 0.085 0.000 0.948 78 T HN 0.667 nan 8.240 nan 0.000 0.496 79 G N 1.048 109.818 108.800 -0.050 0.000 2.153 79 G HA2 -0.169 3.791 3.960 0.000 0.000 0.252 79 G HA3 -0.169 3.791 3.960 0.000 0.000 0.252 79 G C -0.288 174.548 174.900 -0.107 0.000 0.994 79 G CA 0.299 45.357 45.100 -0.069 0.000 0.698 79 G HN 0.580 nan 8.290 nan 0.000 0.521 80 L N 0.984 122.106 121.223 -0.168 0.000 2.334 80 L HA 0.883 5.223 4.340 0.000 0.000 0.276 80 L C 0.473 176.913 176.870 -0.715 0.000 1.014 80 L CA -0.591 54.095 54.840 -0.257 0.000 0.815 80 L CB 2.014 44.044 42.059 -0.049 0.000 1.268 80 L HN 0.752 nan 8.230 nan 0.000 0.428 81 S N 0.015 115.345 115.700 -0.617 0.000 2.556 81 S HA 0.448 4.918 4.470 0.000 0.000 0.271 81 S C 0.550 175.032 174.600 -0.197 0.000 1.135 81 S CA -0.241 57.526 58.200 -0.723 0.000 0.858 81 S CB 1.377 64.372 63.200 -0.343 0.000 1.114 81 S HN 0.399 nan 8.310 nan 0.000 0.468 82 S N 1.015 116.763 115.700 0.080 0.000 2.374 82 S HA -0.163 4.307 4.470 0.000 0.000 0.227 82 S C 1.632 176.292 174.600 0.099 0.000 1.037 82 S CA 1.678 60.024 58.200 0.244 0.000 1.024 82 S CB -0.574 62.776 63.200 0.249 0.000 0.861 82 S HN 0.822 nan 8.310 nan 0.000 0.456 83 E N 0.741 120.962 120.200 0.036 0.000 2.051 83 E HA -0.132 4.218 4.350 0.000 0.000 0.192 83 E C 2.319 178.926 176.600 0.012 0.000 0.991 83 E CA 1.104 57.516 56.400 0.020 0.000 0.799 83 E CB -0.462 29.238 29.700 0.000 0.000 0.748 83 E HN 0.525 nan 8.360 nan 0.000 0.449 84 G N 1.228 110.021 108.800 -0.012 0.000 2.440 84 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 84 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 84 G C 1.613 176.524 174.900 0.018 0.000 1.154 84 G CA 0.816 45.909 45.100 -0.010 0.000 0.767 84 G HN 0.199 nan 8.290 nan 0.000 0.552 85 L N 0.540 121.792 121.223 0.048 0.000 2.156 85 L HA 0.112 4.452 4.340 0.000 0.000 0.208 85 L C 3.287 180.192 176.870 0.058 0.000 1.095 85 L CA 0.938 55.821 54.840 0.071 0.000 0.770 85 L CB -0.231 41.906 42.059 0.130 0.000 0.914 85 L HN 0.276 nan 8.230 nan 0.000 0.439 86 A N -0.113 122.741 122.820 0.057 0.000 1.929 86 A HA -0.177 4.143 4.320 0.000 0.000 0.216 86 A C 2.428 180.030 177.584 0.029 0.000 1.176 86 A CA 1.204 53.267 52.037 0.045 0.000 0.628 86 A CB -0.477 18.551 19.000 0.046 0.000 0.816 86 A HN 0.303 nan 8.150 nan 0.000 0.444 87 R N -0.518 119.996 120.500 0.024 0.000 2.091 87 R HA -0.183 4.157 4.340 0.000 0.000 0.238 87 R C 1.308 177.617 176.300 0.014 0.000 1.136 87 R CA 2.022 58.131 56.100 0.015 0.000 0.959 87 R CB -0.538 29.767 30.300 0.008 0.000 0.856 87 R HN 0.521 nan 8.270 nan 0.000 0.437 88 C N 1.044 120.354 119.300 0.017 0.000 2.613 88 C HA 0.293 4.753 4.460 0.000 0.000 0.273 88 C C 0.093 175.093 174.990 0.016 0.000 1.304 88 C CA -0.377 58.649 59.018 0.014 0.000 1.702 88 C CB -1.331 26.417 27.740 0.015 0.000 1.792 88 C HN 0.551 nan 8.230 nan 0.000 0.588 89 R N 0.196 120.708 120.500 0.019 0.000 3.336 89 R HA -0.139 4.201 4.340 0.000 0.000 0.260 89 R C -0.873 175.438 176.300 0.018 0.000 1.032 89 R CA 0.602 56.713 56.100 0.018 0.000 0.693 89 R CB -1.396 28.911 30.300 0.012 0.000 1.134 89 R HN 0.483 nan 8.270 nan 0.000 0.433 90 K N 0.617 121.033 120.400 0.026 0.000 2.248 90 K HA 0.495 4.815 4.320 0.000 0.000 0.281 90 K C 0.750 177.367 176.600 0.028 0.000 1.054 90 K CA -0.040 56.262 56.287 0.024 0.000 0.903 90 K CB 1.492 34.013 32.500 0.034 0.000 1.077 90 K HN 0.310 nan 8.250 nan 0.000 0.474 91 A N 2.608 125.438 122.820 0.016 0.000 2.325 91 A HA 0.529 4.849 4.320 0.000 0.000 0.260 91 A C 0.815 178.417 177.584 0.031 0.000 1.133 91 A CA 0.314 52.363 52.037 0.021 0.000 0.801 91 A CB -0.055 18.950 19.000 0.008 0.000 1.092 91 A HN 0.698 nan 8.150 nan 0.000 0.504 92 G N -1.754 107.074 108.800 0.047 0.000 2.543 92 G HA2 0.435 4.395 3.960 0.000 0.000 0.290 92 G HA3 0.435 4.395 3.960 0.000 0.000 0.290 92 G C -0.361 174.596 174.900 0.095 0.000 1.310 92 G CA -0.724 44.424 45.100 0.081 0.000 1.025 92 G HN 0.628 nan 8.290 nan 0.000 0.502 93 F N 1.966 121.928 119.950 0.020 0.000 2.495 93 F HA 0.180 4.707 4.527 -0.000 0.000 0.370 93 F C 0.521 176.332 175.800 0.018 0.000 1.117 93 F CA 0.080 58.092 58.000 0.019 0.000 1.060 93 F CB -0.025 38.987 39.000 0.021 0.000 1.065 93 F HN 0.558 nan 8.300 nan 0.000 0.571 94 D N 2.470 122.832 120.400 -0.064 0.000 2.801 94 D HA 0.339 4.979 4.640 0.000 0.000 0.277 94 D C 1.209 177.491 176.300 -0.029 0.000 1.125 94 D CA -0.162 53.852 54.000 0.024 0.000 1.102 94 D CB 0.112 40.921 40.800 0.014 0.000 1.400 94 D HN 0.332 nan 8.370 nan 0.000 0.601 95 G N -0.356 108.448 108.800 0.007 0.000 2.440 95 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 95 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 95 G C 1.438 176.314 174.900 -0.040 0.000 1.154 95 G CA 1.890 46.990 45.100 0.000 0.000 0.767 95 G HN 0.670 nan 8.290 nan 0.000 0.552 96 A N 0.060 122.847 122.820 -0.056 0.000 1.883 96 A HA 0.029 4.349 4.320 0.000 0.000 0.217 96 A C 2.634 180.149 177.584 -0.115 0.000 1.186 96 A CA 1.950 53.946 52.037 -0.067 0.000 0.624 96 A CB -0.738 18.227 19.000 -0.059 0.000 0.822 96 A HN 0.276 nan 8.150 nan 0.000 0.444 97 V N -0.428 119.363 119.914 -0.205 0.000 2.295 97 V HA -0.242 3.878 4.120 0.000 0.000 0.246 97 V C 2.600 178.528 176.094 -0.278 0.000 1.049 97 V CA 2.056 64.152 62.300 -0.339 0.000 1.024 97 V CB -0.733 30.657 31.823 -0.723 0.000 0.648 97 V HN 0.380 nan 8.190 nan 0.000 0.447 98 V N -0.188 119.599 119.914 -0.211 0.000 2.332 98 V HA -0.283 3.837 4.120 0.000 0.000 0.248 98 V C 2.561 178.638 176.094 -0.029 0.000 1.055 98 V CA 2.170 64.437 62.300 -0.055 0.000 1.038 98 V CB -0.796 31.053 31.823 0.042 0.000 0.651 98 V HN 0.482 nan 8.190 nan 0.000 0.450 99 R N -0.436 120.044 120.500 -0.034 0.000 2.092 99 R HA -0.113 4.227 4.340 0.000 0.000 0.231 99 R C 2.370 178.667 176.300 -0.005 0.000 1.119 99 R CA 1.807 57.901 56.100 -0.012 0.000 0.970 99 R CB -0.613 29.681 30.300 -0.010 0.000 0.864 99 R HN 0.513 nan 8.270 nan 0.000 0.440 100 T N 1.521 116.058 114.554 -0.029 0.000 2.821 100 T HA -0.054 4.296 4.350 0.000 0.000 0.267 100 T C 1.880 176.592 174.700 0.020 0.000 1.046 100 T CA 0.901 62.994 62.100 -0.012 0.000 1.139 100 T CB -0.080 68.754 68.868 -0.057 0.000 0.871 100 T HN 0.111 nan 8.240 nan 0.000 0.454 101 L N 0.614 121.826 121.223 -0.018 0.000 2.027 101 L HA -0.132 4.208 4.340 0.000 0.000 0.206 101 L C 2.910 179.830 176.870 0.084 0.000 1.074 101 L CA 1.453 56.301 54.840 0.014 0.000 0.745 101 L CB -0.548 41.505 42.059 -0.010 0.000 0.898 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 Q N -0.417 119.411 119.800 0.047 0.000 2.119 102 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 102 Q C 2.424 178.455 176.000 0.052 0.000 0.972 102 Q CA 1.405 57.232 55.803 0.040 0.000 0.847 102 Q CB -0.240 28.509 28.738 0.020 0.000 0.903 102 Q HN 0.545 nan 8.270 nan 0.000 0.433 103 A N 0.579 123.436 122.820 0.063 0.000 1.902 103 A HA -0.195 4.125 4.320 0.000 0.000 0.217 103 A C 1.871 179.502 177.584 0.078 0.000 1.181 103 A CA 1.118 53.187 52.037 0.054 0.000 0.623 103 A CB -0.789 18.242 19.000 0.052 0.000 0.818 103 A HN 0.454 nan 8.150 nan 0.000 0.443 104 F N 0.586 120.522 119.950 -0.023 0.000 2.102 104 F HA -0.134 4.393 4.527 0.000 0.000 0.298 104 F C 1.881 177.669 175.800 -0.019 0.000 1.105 104 F CA 1.787 59.776 58.000 -0.019 0.000 1.239 104 F CB -0.190 38.801 39.000 -0.016 0.000 0.991 104 F HN 0.131 nan 8.300 nan 0.000 0.474 105 L N -0.023 121.293 121.223 0.155 0.000 2.201 105 L HA -0.175 4.165 4.340 0.000 0.000 0.212 105 L C 2.569 179.397 176.870 -0.069 0.000 1.105 105 L CA 1.265 56.120 54.840 0.024 0.000 0.775 105 L CB -0.899 41.184 42.059 0.040 0.000 0.913 105 L HN 0.316 nan 8.230 nan 0.000 0.440 106 S N -0.855 114.816 115.700 -0.049 0.000 2.555 106 S HA -0.085 4.385 4.470 0.000 0.000 0.230 106 S C 1.898 176.445 174.600 -0.089 0.000 0.978 106 S CA 0.313 58.480 58.200 -0.056 0.000 0.934 106 S CB -0.226 62.955 63.200 -0.031 0.000 0.766 106 S HN 0.338 nan 8.310 nan 0.000 0.533 107 R N 0.733 121.139 120.500 -0.156 0.000 2.310 107 R HA 0.233 4.573 4.340 0.000 0.000 0.202 107 R C -0.237 175.957 176.300 -0.177 0.000 0.933 107 R CA 0.266 56.258 56.100 -0.180 0.000 1.054 107 R CB 0.064 30.203 30.300 -0.268 0.000 0.985 107 R HN 0.530 nan 8.270 nan 0.000 0.489 108 Q N -0.161 119.545 119.800 -0.156 0.000 2.282 108 Q HA 0.389 4.729 4.340 0.000 0.000 0.260 108 Q C -0.677 175.301 176.000 -0.036 0.000 0.964 108 Q CA -0.561 55.183 55.803 -0.098 0.000 0.880 108 Q CB 1.858 30.531 28.738 -0.109 0.000 1.286 108 Q HN 0.018 nan 8.270 nan 0.000 0.445 109 A N 1.818 124.653 122.820 0.026 0.000 2.492 109 A HA 0.539 4.859 4.320 0.000 0.000 0.254 109 A C 0.617 178.208 177.584 0.013 0.000 1.091 109 A CA 0.483 52.549 52.037 0.049 0.000 0.768 109 A CB -0.065 19.027 19.000 0.153 0.000 1.028 109 A HN 0.688 nan 8.150 nan 0.000 0.498 110 G N 2.361 111.155 108.800 -0.011 0.000 2.511 110 G HA2 0.621 4.581 3.960 0.000 0.000 0.316 110 G HA3 0.621 4.581 3.960 0.000 0.000 0.316 110 G C -2.678 172.203 174.900 -0.032 0.000 1.210 110 G CA -1.474 43.601 45.100 -0.041 0.000 0.969 110 G HN 0.571 nan 8.290 nan 0.000 0.492 111 P HA 0.316 nan 4.420 nan 0.000 0.273 111 P C -0.516 176.699 177.300 -0.142 0.000 1.250 111 P CA -0.285 62.766 63.100 -0.082 0.000 0.793 111 P CB 0.784 32.442 31.700 -0.072 0.000 1.011 112 I N 0.007 120.476 120.570 -0.168 0.000 2.441 112 I HA 0.308 4.478 4.170 0.000 0.000 0.295 112 I C -0.220 175.707 176.117 -0.318 0.000 0.994 112 I CA -0.655 60.501 61.300 -0.239 0.000 1.144 112 I CB 1.532 39.424 38.000 -0.179 0.000 1.314 112 I HN 0.288 nan 8.210 nan 0.000 0.445 113 C N 7.789 126.777 119.300 -0.521 0.000 2.281 113 C HA 0.544 5.004 4.460 0.000 0.000 0.323 113 C C -0.036 174.727 174.990 -0.379 0.000 1.270 113 C CA -0.706 58.008 59.018 -0.506 0.000 1.559 113 C CB -0.575 26.653 27.740 -0.853 0.000 2.239 113 C HN 0.644 nan 8.230 nan 0.000 0.488 114 L N 6.310 127.394 121.223 -0.231 0.000 2.380 114 L HA 0.542 4.882 4.340 0.000 0.000 0.273 114 L C -0.231 176.654 176.870 0.025 0.000 1.138 114 L CA -0.174 54.593 54.840 -0.122 0.000 0.832 114 L CB 1.059 43.026 42.059 -0.153 0.000 1.124 114 L HN 0.396 nan 8.230 nan 0.000 0.454 115 V N 2.631 122.541 119.914 -0.007 0.000 2.443 115 V HA 0.777 4.897 4.120 0.000 0.000 0.293 115 V C -0.129 176.019 176.094 0.091 0.000 1.021 115 V CA -0.442 61.852 62.300 -0.010 0.000 0.848 115 V CB 1.436 32.905 31.823 -0.589 0.000 0.998 115 V HN 0.883 nan 8.190 nan 0.000 0.424 116 A N 2.828 125.706 122.820 0.097 0.000 2.515 116 A HA 0.674 4.994 4.320 0.000 0.000 0.298 116 A C -0.970 176.560 177.584 -0.089 0.000 1.059 116 A CA -0.616 51.372 52.037 -0.081 0.000 0.698 116 A CB 1.340 20.100 19.000 -0.400 0.000 1.289 116 A HN 0.908 nan 8.150 nan 0.000 0.404 117 H N 1.710 120.713 119.070 -0.111 0.000 2.690 117 H HA 0.155 4.711 4.556 -0.000 0.000 0.314 117 H C 0.632 175.870 175.328 -0.150 0.000 1.069 117 H CA 1.031 57.024 56.048 -0.092 0.000 1.436 117 H CB 0.459 30.213 29.762 -0.013 0.000 1.462 117 H HN 0.951 nan 8.280 nan 0.000 0.511 118 N N 2.645 121.131 118.700 -0.357 0.000 2.782 118 N HA -0.163 4.577 4.740 0.000 0.000 0.251 118 N C 1.353 176.705 175.510 -0.264 0.000 1.101 118 N CA 0.901 53.781 53.050 -0.283 0.000 0.764 118 N CB -1.229 37.137 38.487 -0.202 0.000 1.122 118 N HN 0.869 nan 8.380 nan 0.000 0.561 119 G N -0.472 108.011 108.800 -0.530 0.000 2.513 119 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 119 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 119 G C 1.302 175.947 174.900 -0.425 0.000 1.160 119 G CA 1.192 45.660 45.100 -1.054 0.000 0.767 119 G HN 0.509 nan 8.290 nan 0.000 0.571 120 F N 0.800 120.760 119.950 0.017 0.000 2.202 120 F HA -0.063 4.464 4.527 0.000 0.000 0.301 120 F C 2.187 178.053 175.800 0.110 0.000 1.082 120 F CA 0.774 58.895 58.000 0.202 0.000 1.313 120 F CB 0.122 39.229 39.000 0.178 0.000 1.024 120 F HN 0.111 nan 8.300 nan 0.000 0.495 121 D N -2.600 117.944 120.400 0.240 0.000 2.367 121 D HA -0.009 4.631 4.640 0.000 0.000 0.207 121 D C 0.763 177.190 176.300 0.212 0.000 1.034 121 D CA 0.704 54.815 54.000 0.185 0.000 0.861 121 D CB 0.254 41.140 40.800 0.143 0.000 0.943 121 D HN 0.280 nan 8.370 nan 0.000 0.515 122 Y N 0.323 120.628 120.300 0.008 0.000 3.284 122 Y HA 0.035 4.585 4.550 0.000 0.000 0.165 122 Y C 0.826 176.725 175.900 -0.001 0.000 0.881 122 Y CA 0.111 58.214 58.100 0.004 0.000 1.837 122 Y CB 0.079 38.530 38.460 -0.016 0.000 1.398 122 Y HN -0.313 nan 8.280 nan 0.000 0.336 123 D N 0.872 121.320 120.400 0.081 0.000 2.133 123 D HA -0.228 4.412 4.640 0.000 0.000 0.192 123 D C 2.052 178.414 176.300 0.103 0.000 1.001 123 D CA 2.401 56.400 54.000 -0.002 0.000 0.844 123 D CB -0.614 40.129 40.800 -0.095 0.000 0.944 123 D HN 0.427 nan 8.370 nan 0.000 0.447 124 F N 0.211 120.260 119.950 0.165 0.000 2.084 124 F HA -0.052 4.475 4.527 0.000 0.000 0.296 124 F C -0.408 175.467 175.800 0.125 0.000 1.111 124 F CA 0.280 58.436 58.000 0.260 0.000 1.224 124 F CB -1.391 37.813 39.000 0.340 0.000 0.991 124 F HN 0.045 nan 8.300 nan 0.000 0.471 125 P HA -0.164 nan 4.420 nan 0.000 0.217 125 P C 1.673 178.907 177.300 -0.110 0.000 1.150 125 P CA 1.007 64.100 63.100 -0.010 0.000 0.832 125 P CB -0.006 31.677 31.700 -0.028 0.000 0.787 126 L N -0.672 120.457 121.223 -0.156 0.000 2.017 126 L HA -0.121 4.219 4.340 0.000 0.000 0.208 126 L C 2.157 178.941 176.870 -0.143 0.000 1.073 126 L CA 1.709 56.404 54.840 -0.242 0.000 0.745 126 L CB -1.562 40.273 42.059 -0.373 0.000 0.894 126 L HN -0.138 nan 8.230 nan 0.000 0.432 127 L N -0.648 120.594 121.223 0.031 0.000 2.042 127 L HA -0.262 4.078 4.340 0.000 0.000 0.210 127 L C 2.699 179.631 176.870 0.104 0.000 1.076 127 L CA 2.159 57.059 54.840 0.100 0.000 0.749 127 L CB -1.144 41.082 42.059 0.279 0.000 0.893 127 L HN 0.576 nan 8.230 nan 0.000 0.432 128 C N -0.601 118.833 119.300 0.224 0.000 2.413 128 C HA -0.137 4.323 4.460 0.000 0.000 0.277 128 C C 2.962 177.884 174.990 -0.114 0.000 1.265 128 C CA 0.873 59.959 59.018 0.113 0.000 1.752 128 C CB -1.454 26.186 27.740 -0.167 0.000 1.998 128 C HN 0.707 nan 8.230 nan 0.000 0.489 129 A N 0.367 123.026 122.820 -0.267 0.000 1.855 129 A HA -0.128 4.192 4.320 0.000 0.000 0.215 129 A C 2.160 179.500 177.584 -0.406 0.000 1.191 129 A CA 1.743 53.509 52.037 -0.452 0.000 0.613 129 A CB -0.727 17.755 19.000 -0.862 0.000 0.829 129 A HN 0.693 nan 8.150 nan 0.000 0.442 130 E N 0.089 120.003 120.200 -0.477 0.000 2.070 130 E HA -0.206 4.144 4.350 0.000 0.000 0.197 130 E C 2.085 178.301 176.600 -0.639 0.000 1.004 130 E CA 1.361 57.324 56.400 -0.729 0.000 0.805 130 E CB -0.477 28.462 29.700 -1.267 0.000 0.744 130 E HN 0.670 nan 8.360 nan 0.000 0.451 131 L N 0.327 121.332 121.223 -0.364 0.000 2.056 131 L HA -0.159 4.181 4.340 0.000 0.000 0.207 131 L C 2.737 179.601 176.870 -0.010 0.000 1.078 131 L CA 1.013 55.829 54.840 -0.039 0.000 0.749 131 L CB -0.383 41.749 42.059 0.122 0.000 0.901 131 L HN 0.044 nan 8.230 nan 0.000 0.433 132 R N 0.821 121.285 120.500 -0.059 0.000 2.091 132 R HA -0.205 4.135 4.340 0.000 0.000 0.238 132 R C 2.371 178.647 176.300 -0.041 0.000 1.136 132 R CA 1.535 57.606 56.100 -0.049 0.000 0.959 132 R CB -0.457 29.785 30.300 -0.096 0.000 0.856 132 R HN 0.155 nan 8.270 nan 0.000 0.437 133 R N -0.063 120.395 120.500 -0.069 0.000 2.139 133 R HA -0.130 4.210 4.340 0.000 0.000 0.243 133 R C 1.314 177.623 176.300 0.016 0.000 1.145 133 R CA 1.891 57.974 56.100 -0.028 0.000 0.976 133 R CB -0.204 30.076 30.300 -0.034 0.000 0.866 133 R HN 0.362 nan 8.270 nan 0.000 0.449 134 L N -0.913 120.333 121.223 0.038 0.000 2.640 134 L HA 0.281 4.621 4.340 0.000 0.000 0.230 134 L C 1.102 178.007 176.870 0.059 0.000 1.123 134 L CA 0.375 55.257 54.840 0.071 0.000 0.900 134 L CB 0.839 42.979 42.059 0.135 0.000 1.146 134 L HN 0.495 nan 8.230 nan 0.000 0.484 135 G N 0.550 109.376 108.800 0.043 0.000 2.155 135 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 135 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 135 G C 0.426 175.360 174.900 0.057 0.000 0.983 135 G CA 0.178 45.302 45.100 0.040 0.000 0.676 135 G HN 0.499 nan 8.290 nan 0.000 0.528 136 A N -0.015 122.854 122.820 0.081 0.000 2.388 136 A HA 0.740 5.060 4.320 0.000 0.000 0.257 136 A C 0.807 178.453 177.584 0.104 0.000 1.095 136 A CA 0.090 52.183 52.037 0.094 0.000 0.791 136 A CB 0.415 19.493 19.000 0.130 0.000 1.029 136 A HN 0.551 nan 8.150 nan 0.000 0.489 137 R N 1.506 122.055 120.500 0.083 0.000 2.832 137 R HA 0.651 4.991 4.340 0.000 0.000 0.271 137 R C -1.043 175.279 176.300 0.038 0.000 0.996 137 R CA -0.772 55.385 56.100 0.096 0.000 0.977 137 R CB 1.308 31.653 30.300 0.074 0.000 1.168 137 R HN 0.651 nan 8.270 nan 0.000 0.482 138 L N 1.631 122.856 121.223 0.003 0.000 2.358 138 L HA 0.462 4.802 4.340 0.000 0.000 0.268 138 L C -1.954 174.869 176.870 -0.078 0.000 1.032 138 L CA -2.293 52.456 54.840 -0.151 0.000 0.805 138 L CB 1.025 42.778 42.059 -0.509 0.000 1.253 138 L HN 0.228 nan 8.230 nan 0.000 0.452 139 P HA -0.021 nan 4.420 nan 0.000 0.264 139 P C -0.947 176.332 177.300 -0.035 0.000 1.179 139 P CA -0.099 62.967 63.100 -0.056 0.000 0.763 139 P CB 0.302 31.960 31.700 -0.071 0.000 0.806 140 R N 1.861 122.352 120.500 -0.015 0.000 2.784 140 R HA 0.124 4.464 4.340 0.000 0.000 0.266 140 R C -0.134 176.157 176.300 -0.015 0.000 1.044 140 R CA -0.024 56.074 56.100 -0.003 0.000 1.151 140 R CB -0.516 29.782 30.300 -0.003 0.000 1.037 140 R HN 0.542 nan 8.270 nan 0.000 0.478 141 D N -2.539 117.858 120.400 -0.006 0.000 2.882 141 D HA -0.257 4.383 4.640 0.000 0.000 0.229 141 D C -0.301 175.984 176.300 -0.025 0.000 1.167 141 D CA 1.647 55.640 54.000 -0.011 0.000 0.759 141 D CB -2.069 38.723 40.800 -0.014 0.000 1.088 141 D HN 0.842 nan 8.370 nan 0.000 0.425 142 T N -2.063 112.475 114.554 -0.026 0.000 2.910 142 T HA 0.536 4.886 4.350 0.000 0.000 0.293 142 T C 0.456 175.154 174.700 -0.004 0.000 1.015 142 T CA -0.116 61.942 62.100 -0.071 0.000 1.094 142 T CB 1.673 70.441 68.868 -0.166 0.000 0.968 142 T HN 0.845 nan 8.240 nan 0.000 0.521 143 V N 0.641 120.526 119.914 -0.048 0.000 3.046 143 V HA 0.853 4.973 4.120 0.000 0.000 0.316 143 V C -0.401 175.674 176.094 -0.032 0.000 1.104 143 V CA -1.117 61.188 62.300 0.007 0.000 1.006 143 V CB 1.183 33.014 31.823 0.013 0.000 1.058 143 V HN 1.146 nan 8.190 nan 0.000 0.440 144 C N 2.420 121.747 119.300 0.045 0.000 2.507 144 C HA 0.866 5.326 4.460 0.000 0.000 0.319 144 C C -0.449 174.701 174.990 0.266 0.000 1.208 144 C CA -0.459 58.556 59.018 -0.006 0.000 1.619 144 C CB 0.716 28.341 27.740 -0.192 0.000 2.230 144 C HN 0.987 nan 8.230 nan 0.000 0.492 145 L N 2.745 124.128 121.223 0.266 0.000 2.381 145 L HA 0.615 4.955 4.340 0.000 0.000 0.274 145 L C -1.038 175.919 176.870 0.146 0.000 0.988 145 L CA 0.284 55.297 54.840 0.289 0.000 0.824 145 L CB 1.375 43.632 42.059 0.330 0.000 1.263 145 L HN 0.692 nan 8.230 nan 0.000 0.410 146 D N 2.361 122.638 120.400 -0.205 0.000 2.441 146 D HA 0.201 4.841 4.640 0.000 0.000 0.231 146 D C 0.968 177.187 176.300 -0.135 0.000 1.073 146 D CA 0.122 53.865 54.000 -0.429 0.000 0.850 146 D CB 1.660 41.748 40.800 -1.188 0.000 1.062 146 D HN 0.754 nan 8.370 nan 0.000 0.524 147 T N 1.359 115.939 114.554 0.044 0.000 2.977 147 T HA -0.187 4.163 4.350 0.000 0.000 0.271 147 T C 1.842 176.577 174.700 0.057 0.000 1.105 147 T CA 0.481 62.660 62.100 0.132 0.000 1.116 147 T CB 0.028 69.097 68.868 0.335 0.000 0.878 147 T HN 0.330 nan 8.240 nan 0.000 0.509 148 L N 2.327 123.494 121.223 -0.093 0.000 2.007 148 L HA 0.208 4.548 4.340 0.000 0.000 0.205 148 L C -0.883 175.828 176.870 -0.265 0.000 1.073 148 L CA 1.458 56.138 54.840 -0.267 0.000 0.744 148 L CB -1.166 40.579 42.059 -0.523 0.000 0.898 148 L HN 0.035 nan 8.230 nan 0.000 0.435 149 P HA -0.116 nan 4.420 nan 0.000 0.217 149 P C 1.500 178.631 177.300 -0.283 0.000 1.150 149 P CA 1.945 64.976 63.100 -0.114 0.000 0.832 149 P CB -0.228 31.550 31.700 0.131 0.000 0.787 150 A N -0.478 122.095 122.820 -0.411 0.000 1.877 150 A HA -0.164 4.156 4.320 0.000 0.000 0.216 150 A C 2.228 179.245 177.584 -0.944 0.000 1.186 150 A CA 1.454 52.832 52.037 -1.098 0.000 0.620 150 A CB -1.648 16.751 19.000 -1.001 0.000 0.822 150 A HN 0.111 nan 8.150 nan 0.000 0.443 151 L N -1.140 119.784 121.223 -0.499 0.000 2.083 151 L HA -0.170 4.170 4.340 0.000 0.000 0.209 151 L C 2.870 179.490 176.870 -0.417 0.000 1.083 151 L CA 1.261 55.907 54.840 -0.323 0.000 0.752 151 L CB -0.393 41.640 42.059 -0.044 0.000 0.899 151 L HN 0.360 nan 8.230 nan 0.000 0.433 152 R N -0.394 119.714 120.500 -0.653 0.000 2.092 152 R HA -0.099 4.241 4.340 0.000 0.000 0.231 152 R C 2.346 178.466 176.300 -0.299 0.000 1.119 152 R CA 1.185 56.905 56.100 -0.633 0.000 0.970 152 R CB -0.606 29.345 30.300 -0.582 0.000 0.864 152 R HN 0.426 nan 8.270 nan 0.000 0.440 153 G N 1.113 109.706 108.800 -0.345 0.000 2.414 153 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 153 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 153 G C 1.427 176.232 174.900 -0.159 0.000 1.188 153 G CA 0.346 45.340 45.100 -0.177 0.000 0.783 153 G HN 0.117 nan 8.290 nan 0.000 0.537 154 L N 0.521 121.546 121.223 -0.329 0.000 2.079 154 L HA -0.087 4.253 4.340 0.000 0.000 0.210 154 L C 2.384 179.240 176.870 -0.023 0.000 1.081 154 L CA 1.212 55.989 54.840 -0.106 0.000 0.752 154 L CB -0.265 41.731 42.059 -0.105 0.000 0.896 154 L HN 0.117 nan 8.230 nan 0.000 0.433 155 D N -0.197 120.199 120.400 -0.008 0.000 2.194 155 D HA -0.089 4.551 4.640 0.000 0.000 0.204 155 D C 2.525 178.844 176.300 0.031 0.000 0.964 155 D CA 1.269 55.319 54.000 0.083 0.000 0.846 155 D CB -0.044 40.876 40.800 0.200 0.000 0.962 155 D HN 0.229 nan 8.370 nan 0.000 0.490 156 R N 0.842 121.336 120.500 -0.010 0.000 2.280 156 R HA 0.300 4.640 4.340 0.000 0.000 0.207 156 R C 2.006 178.270 176.300 -0.060 0.000 1.043 156 R CA 1.354 57.450 56.100 -0.007 0.000 1.006 156 R CB -1.024 29.277 30.300 0.003 0.000 0.885 156 R HN 0.265 nan 8.270 nan 0.000 0.467 157 A N 0.054 122.773 122.820 -0.168 0.000 1.935 157 A HA 0.194 4.514 4.320 0.000 0.000 0.214 157 A C 0.970 178.285 177.584 -0.448 0.000 1.178 157 A CA 0.459 52.289 52.037 -0.344 0.000 0.640 157 A CB -0.055 18.634 19.000 -0.520 0.000 0.825 157 A HN 0.638 nan 8.150 nan 0.000 0.447 170 Y N 2.433 122.738 120.300 0.008 0.000 2.734 170 Y HA 0.552 5.102 4.550 0.000 0.000 0.278 170 Y C 1.288 177.264 175.900 0.125 0.000 1.108 170 Y CA -0.418 57.707 58.100 0.042 0.000 1.211 170 Y CB 0.684 39.168 38.460 0.039 0.000 1.182 170 Y HN 0.444 nan 8.280 nan 0.000 0.547 171 S N -1.321 114.461 115.700 0.136 0.000 2.652 171 S HA 0.279 4.749 4.470 0.000 0.000 0.270 171 S C 1.224 175.882 174.600 0.097 0.000 1.243 171 S CA -0.659 57.631 58.200 0.150 0.000 0.999 171 S CB 0.948 64.185 63.200 0.062 0.000 0.973 171 S HN 0.418 nan 8.310 nan 0.000 0.544 172 L N 1.329 122.591 121.223 0.066 0.000 2.012 172 L HA -0.053 4.287 4.340 0.000 0.000 0.210 172 L C 2.879 179.719 176.870 -0.050 0.000 1.073 172 L CA 1.738 56.551 54.840 -0.044 0.000 0.748 172 L CB -1.460 40.571 42.059 -0.046 0.000 0.891 172 L HN 1.007 nan 8.230 nan 0.000 0.431 173 G N -0.401 108.363 108.800 -0.059 0.000 2.459 173 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 173 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 173 G C 1.697 176.526 174.900 -0.119 0.000 1.183 173 G CA 1.080 46.108 45.100 -0.121 0.000 0.776 173 G HN 0.448 nan 8.290 nan 0.000 0.552 174 S N 0.847 116.535 115.700 -0.021 0.000 2.345 174 S HA -0.021 4.449 4.470 0.000 0.000 0.220 174 S C 2.309 176.807 174.600 -0.170 0.000 1.031 174 S CA 0.973 59.160 58.200 -0.023 0.000 0.996 174 S CB -0.486 62.665 63.200 -0.081 0.000 0.882 174 S HN 0.271 nan 8.310 nan 0.000 0.445 175 L N 0.019 121.091 121.223 -0.252 0.000 2.051 175 L HA -0.189 4.151 4.340 0.000 0.000 0.214 175 L C 2.356 178.876 176.870 -0.583 0.000 1.076 175 L CA 1.780 56.302 54.840 -0.529 0.000 0.758 175 L CB -0.483 41.369 42.059 -0.344 0.000 0.890 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 F N -0.442 119.293 119.950 -0.359 0.000 2.146 176 F HA -0.217 4.310 4.527 0.000 0.000 0.298 176 F C 2.759 178.471 175.800 -0.146 0.000 1.096 176 F CA 1.470 59.370 58.000 -0.167 0.000 1.275 176 F CB -0.131 38.779 39.000 -0.150 0.000 1.008 176 F HN 0.122 nan 8.300 nan 0.000 0.480 177 H N -0.179 118.990 119.070 0.166 0.000 2.353 177 H HA -0.115 4.441 4.556 0.000 0.000 0.300 177 H C 2.364 177.650 175.328 -0.069 0.000 1.090 177 H CA 1.711 57.815 56.048 0.092 0.000 1.327 177 H CB -0.604 29.192 29.762 0.056 0.000 1.383 177 H HN 0.277 nan 8.280 nan 0.000 0.508 178 R N 0.117 120.571 120.500 -0.077 0.000 2.092 178 R HA -0.094 4.246 4.340 0.000 0.000 0.231 178 R C 1.821 178.059 176.300 -0.103 0.000 1.119 178 R CA 1.089 57.120 56.100 -0.115 0.000 0.970 178 R CB -0.118 30.063 30.300 -0.198 0.000 0.864 178 R HN 0.382 nan 8.270 nan 0.000 0.440 179 Y N -1.635 118.356 120.300 -0.515 0.000 2.420 179 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 179 Y C 0.634 175.720 175.900 -1.357 0.000 1.119 179 Y CA 0.002 57.463 58.100 -1.066 0.000 1.229 179 Y CB 0.407 37.918 38.460 -1.582 0.000 1.026 179 Y HN 0.018 nan 8.280 nan 0.000 0.554 180 F N -1.175 118.610 119.950 -0.276 0.000 2.814 180 F HA 0.408 4.935 4.527 -0.000 0.000 0.326 180 F C 1.316 177.074 175.800 -0.071 0.000 1.159 180 F CA 0.155 57.985 58.000 -0.282 0.000 1.234 180 F CB 0.269 38.919 39.000 -0.582 0.000 1.016 180 F HN -0.136 nan 8.300 nan 0.000 0.510 181 R N -0.382 120.164 120.500 0.076 0.000 4.023 181 R HA -0.007 4.333 4.340 0.000 0.000 0.368 181 R C 0.361 176.777 176.300 0.193 0.000 1.187 181 R CA 1.663 57.828 56.100 0.109 0.000 1.089 181 R CB -2.430 27.920 30.300 0.083 0.000 1.574 181 R HN 1.289 nan 8.270 nan 0.000 0.564 182 A N -4.323 118.718 122.820 0.369 0.000 3.004 182 A HA 0.756 5.076 4.320 0.000 0.000 0.276 182 A C 0.445 178.520 177.584 0.819 0.000 1.011 182 A CA 0.704 53.077 52.037 0.560 0.000 0.550 182 A CB -1.304 17.858 19.000 0.270 0.000 1.607 182 A HN 2.205 nan 8.150 nan 0.000 0.762 183 E N 0.107 120.622 120.200 0.525 0.000 3.056 183 E HA 0.343 4.693 4.350 0.000 0.000 0.264 183 E C -2.391 174.171 176.600 -0.064 0.000 0.899 183 E CA 0.880 57.447 56.400 0.279 0.000 0.966 183 E CB -1.316 28.470 29.700 0.143 0.000 0.913 183 E HN 0.535 nan 8.360 nan 0.000 0.522 184 P HA 0.618 nan 4.420 nan 0.000 0.321 184 P C -0.465 176.584 177.300 -0.418 0.000 1.304 184 P CA -0.621 61.949 63.100 -0.884 0.000 0.759 184 P CB 1.467 32.683 31.700 -0.806 0.000 1.385 190 A N 3.263 126.110 122.820 0.046 0.000 1.933 190 A HA -0.028 4.293 4.320 0.000 0.000 0.218 190 A C 1.762 179.371 177.584 0.042 0.000 1.175 190 A CA 1.902 53.970 52.037 0.052 0.000 0.628 190 A CB -0.637 18.408 19.000 0.075 0.000 0.814 190 A HN 0.900 nan 8.150 nan 0.000 0.444 191 E N -0.768 119.479 120.200 0.078 0.000 2.072 191 E HA -0.074 4.276 4.350 0.000 0.000 0.190 191 E C 2.092 178.730 176.600 0.063 0.000 0.982 191 E CA 0.772 57.256 56.400 0.140 0.000 0.803 191 E CB -0.316 29.519 29.700 0.224 0.000 0.755 191 E HN 0.537 nan 8.360 nan 0.000 0.453 192 G N 0.720 109.535 108.800 0.025 0.000 2.408 192 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 192 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 192 G C 1.053 175.931 174.900 -0.037 0.000 1.150 192 G CA 0.984 46.073 45.100 -0.019 0.000 0.776 192 G HN 0.213 nan 8.290 nan 0.000 0.542 193 D N 0.025 120.395 120.400 -0.050 0.000 2.178 193 D HA -0.060 4.580 4.640 0.000 0.000 0.201 193 D C 2.653 178.888 176.300 -0.109 0.000 0.980 193 D CA 0.429 54.393 54.000 -0.060 0.000 0.842 193 D CB -0.135 40.649 40.800 -0.028 0.000 0.948 193 D HN 0.227 nan 8.370 nan 0.000 0.472 194 V N 0.428 120.214 119.914 -0.214 0.000 2.488 194 V HA -0.170 3.950 4.120 0.000 0.000 0.246 194 V C 2.294 178.025 176.094 -0.604 0.000 1.046 194 V CA 1.110 63.154 62.300 -0.427 0.000 1.053 194 V CB -0.432 30.983 31.823 -0.680 0.000 0.679 194 V HN 0.369 nan 8.190 nan 0.000 0.458 195 H N 1.477 120.195 119.070 -0.586 0.000 2.319 195 H HA -0.176 4.380 4.556 0.000 0.000 0.299 195 H C 2.444 177.677 175.328 -0.159 0.000 1.092 195 H CA 2.429 58.284 56.048 -0.322 0.000 1.302 195 H CB -0.141 29.575 29.762 -0.077 0.000 1.373 195 H HN 0.589 nan 8.280 nan 0.000 0.497 196 T N -1.067 113.511 114.554 0.040 0.000 2.985 196 T HA -0.082 4.268 4.350 0.000 0.000 0.266 196 T C 2.178 176.938 174.700 0.099 0.000 1.076 196 T CA 0.862 63.030 62.100 0.114 0.000 1.135 196 T CB -0.548 68.301 68.868 -0.031 0.000 0.890 196 T HN 0.175 nan 8.240 nan 0.000 0.480 197 L N 0.785 121.996 121.223 -0.020 0.000 2.046 197 L HA 0.223 4.563 4.340 0.000 0.000 0.208 197 L C 2.330 179.209 176.870 0.015 0.000 1.077 197 L CA 1.428 56.281 54.840 0.021 0.000 0.747 197 L CB -0.950 41.141 42.059 0.054 0.000 0.896 197 L HN 0.320 nan 8.230 nan 0.000 0.432 198 L N -1.287 119.780 121.223 -0.261 0.000 2.042 198 L HA -0.247 4.093 4.340 0.000 0.000 0.210 198 L C 2.496 179.258 176.870 -0.180 0.000 1.076 198 L CA 1.523 56.034 54.840 -0.548 0.000 0.749 198 L CB -0.188 41.453 42.059 -0.696 0.000 0.893 198 L HN 0.360 nan 8.230 nan 0.000 0.432 199 L N -0.678 120.499 121.223 -0.078 0.000 2.056 199 L HA -0.263 4.077 4.340 0.000 0.000 0.207 199 L C 2.448 179.514 176.870 0.327 0.000 1.078 199 L CA 1.271 56.127 54.840 0.027 0.000 0.749 199 L CB -0.364 41.650 42.059 -0.075 0.000 0.901 199 L HN 0.229 nan 8.230 nan 0.000 0.433 200 I N -0.871 119.933 120.570 0.390 0.000 2.163 200 I HA -0.364 3.806 4.170 0.000 0.000 0.243 200 I C 2.468 178.821 176.117 0.393 0.000 1.085 200 I CA 1.588 63.168 61.300 0.467 0.000 1.347 200 I CB -0.311 37.881 38.000 0.320 0.000 1.044 200 I HN 0.137 nan 8.210 nan 0.000 0.408 201 F N 0.814 120.872 119.950 0.179 0.000 2.126 201 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 201 F C 2.147 178.004 175.800 0.095 0.000 1.096 201 F CA 1.474 59.570 58.000 0.161 0.000 1.255 201 F CB -0.163 38.994 39.000 0.262 0.000 0.997 201 F HN -0.080 nan 8.300 nan 0.000 0.479 202 L N -0.004 121.441 121.223 0.369 0.000 2.131 202 L HA -0.246 4.094 4.340 0.000 0.000 0.210 202 L C 2.567 179.536 176.870 0.166 0.000 1.092 202 L CA 1.828 56.810 54.840 0.238 0.000 0.759 202 L CB -1.641 40.490 42.059 0.120 0.000 0.903 202 L HN 0.354 nan 8.230 nan 0.000 0.435 203 H N -0.259 118.861 119.070 0.084 0.000 2.389 203 H HA -0.012 4.544 4.556 0.000 0.000 0.299 203 H C 0.728 175.933 175.328 -0.204 0.000 1.081 203 H CA 0.769 56.788 56.048 -0.049 0.000 1.345 203 H CB 0.578 30.251 29.762 -0.148 0.000 1.393 203 H HN 0.148 nan 8.280 nan 0.000 0.520 204 R N 0.294 120.613 120.500 -0.301 0.000 2.633 204 R HA 0.236 4.576 4.340 0.000 0.000 0.348 204 R C 1.464 177.547 176.300 -0.360 0.000 1.100 204 R CA 0.441 56.311 56.100 -0.383 0.000 1.068 204 R CB 0.179 30.271 30.300 -0.346 0.000 1.351 204 R HN 0.247 nan 8.270 nan 0.000 0.575 205 A N 1.650 124.308 122.820 -0.270 0.000 1.896 205 A HA -0.268 4.052 4.320 0.000 0.000 0.220 205 A C 2.311 179.778 177.584 -0.196 0.000 1.206 205 A CA 2.371 54.267 52.037 -0.236 0.000 0.647 205 A CB -0.521 18.488 19.000 0.015 0.000 0.828 205 A HN 0.381 nan 8.150 nan 0.000 0.455 206 A N -0.576 122.169 122.820 -0.125 0.000 1.908 206 A HA -0.214 4.106 4.320 0.000 0.000 0.218 206 A C 1.923 179.465 177.584 -0.071 0.000 1.181 206 A CA 1.905 53.897 52.037 -0.075 0.000 0.627 206 A CB -0.614 18.348 19.000 -0.063 0.000 0.818 206 A HN 0.694 nan 8.150 nan 0.000 0.445 207 E N -0.225 119.909 120.200 -0.111 0.000 2.072 207 E HA -0.091 4.259 4.350 0.000 0.000 0.191 207 E C 1.918 178.503 176.600 -0.025 0.000 0.985 207 E CA 1.107 57.482 56.400 -0.041 0.000 0.801 207 E CB -0.272 29.393 29.700 -0.058 0.000 0.750 207 E HN 0.624 nan 8.360 nan 0.000 0.452 208 L N 0.664 121.748 121.223 -0.231 0.000 2.141 208 L HA -0.140 4.200 4.340 0.000 0.000 0.209 208 L C 2.353 179.225 176.870 0.004 0.000 1.094 208 L CA 0.588 55.270 54.840 -0.264 0.000 0.763 208 L CB -0.279 41.205 42.059 -0.958 0.000 0.908 208 L HN 0.162 nan 8.230 nan 0.000 0.437 209 L N -0.285 120.923 121.223 -0.026 0.000 1.994 209 L HA -0.201 4.139 4.340 0.000 0.000 0.208 209 L C 2.930 179.907 176.870 0.179 0.000 1.071 209 L CA 1.320 56.221 54.840 0.101 0.000 0.745 209 L CB -0.704 41.370 42.059 0.024 0.000 0.892 209 L HN 0.240 nan 8.230 nan 0.000 0.431 210 A N -0.565 122.337 122.820 0.138 0.000 1.908 210 A HA -0.287 4.033 4.320 0.000 0.000 0.218 210 A C 2.173 179.875 177.584 0.197 0.000 1.181 210 A CA 1.650 53.772 52.037 0.142 0.000 0.627 210 A CB -1.118 17.950 19.000 0.114 0.000 0.818 210 A HN 0.682 nan 8.150 nan 0.000 0.445 211 W N 0.610 121.947 121.300 0.062 0.000 2.355 211 W HA -0.199 4.461 4.660 0.000 0.000 0.309 211 W C 2.478 179.078 176.519 0.134 0.000 1.206 211 W CA 2.210 59.605 57.345 0.084 0.000 1.284 211 W CB -0.499 29.002 29.460 0.068 0.000 1.145 211 W HN 0.442 nan 8.180 nan 0.000 0.502 212 A N 0.772 123.872 122.820 0.467 0.000 1.883 212 A HA -0.264 4.056 4.320 0.000 0.000 0.217 212 A C 1.670 179.408 177.584 0.257 0.000 1.186 212 A CA 2.275 54.562 52.037 0.418 0.000 0.624 212 A CB -1.131 18.219 19.000 0.583 0.000 0.822 212 A HN 0.251 nan 8.150 nan 0.000 0.444 213 D N -0.310 120.222 120.400 0.219 0.000 2.149 213 D HA -0.116 4.524 4.640 0.000 0.000 0.198 213 D C 1.829 178.163 176.300 0.057 0.000 0.990 213 D CA 1.341 55.422 54.000 0.135 0.000 0.839 213 D CB -0.172 40.700 40.800 0.118 0.000 0.948 213 D HN 0.485 nan 8.370 nan 0.000 0.460 214 E N -0.096 120.105 120.200 0.002 0.000 2.276 214 E HA 0.019 4.369 4.350 0.000 0.000 0.193 214 E C 1.561 178.076 176.600 -0.143 0.000 0.983 214 E CA 0.546 56.892 56.400 -0.090 0.000 0.861 214 E CB 0.236 29.835 29.700 -0.168 0.000 0.817 214 E HN 0.394 nan 8.360 nan 0.000 0.485 215 Q N -0.472 119.239 119.800 -0.149 0.000 2.164 215 Q HA 0.318 4.658 4.340 0.000 0.000 0.226 215 Q C 0.377 176.434 176.000 0.094 0.000 0.813 215 Q CA -0.105 55.620 55.803 -0.129 0.000 0.978 215 Q CB 0.888 29.382 28.738 -0.407 0.000 1.149 215 Q HN 0.011 nan 8.270 nan 0.000 0.489 216 A N 2.101 125.017 122.820 0.160 0.000 2.565 216 A HA 0.120 4.440 4.320 0.000 0.000 0.237 216 A C 0.136 177.828 177.584 0.179 0.000 1.053 216 A CA 0.208 52.382 52.037 0.228 0.000 0.755 216 A CB 0.135 19.243 19.000 0.180 0.000 0.980 216 A HN 0.149 nan 8.150 nan 0.000 0.506 217 R N 1.558 122.202 120.500 0.240 0.000 2.410 217 R HA 0.391 4.731 4.340 0.000 0.000 0.288 217 R C 0.829 177.232 176.300 0.171 0.000 1.051 217 R CA 0.231 56.422 56.100 0.151 0.000 1.021 217 R CB 1.183 31.503 30.300 0.033 0.000 1.032 217 R HN 0.866 nan 8.270 nan 0.000 0.481 218 G N 1.641 110.592 108.800 0.251 0.000 2.398 218 G HA2 -0.131 3.829 3.960 0.000 0.000 0.246 218 G HA3 -0.131 3.829 3.960 0.000 0.000 0.246 218 G C 0.548 175.479 174.900 0.052 0.000 1.289 218 G CA -0.509 44.669 45.100 0.130 0.000 0.869 218 G HN 0.902 nan 8.290 nan 0.000 0.543 219 W N 2.425 123.651 121.300 -0.125 0.000 2.350 219 W HA -0.191 4.469 4.660 -0.000 0.000 0.289 219 W C 1.893 178.320 176.519 -0.154 0.000 1.215 219 W CA 1.139 58.394 57.345 -0.149 0.000 1.236 219 W CB -0.123 29.246 29.460 -0.151 0.000 1.130 219 W HN 0.590 nan 8.180 nan 0.000 0.541 220 A N -0.074 122.582 122.820 -0.273 0.000 2.019 220 A HA -0.242 4.078 4.320 0.000 0.000 0.219 220 A C 1.602 178.898 177.584 -0.480 0.000 1.164 220 A CA 1.603 53.394 52.037 -0.409 0.000 0.644 220 A CB -1.226 17.552 19.000 -0.370 0.000 0.805 220 A HN 0.451 nan 8.150 nan 0.000 0.449 221 H N -0.620 118.314 119.070 -0.227 0.000 2.535 221 H HA 0.132 4.688 4.556 -0.000 0.000 0.273 221 H C 0.369 175.529 175.328 -0.280 0.000 0.983 221 H CA 0.119 56.039 56.048 -0.213 0.000 1.238 221 H CB -0.138 29.526 29.762 -0.164 0.000 1.412 221 H HN 0.274 nan 8.280 nan 0.000 0.562 222 I N 2.318 122.683 120.570 -0.342 0.000 2.556 222 I HA -0.023 4.147 4.170 0.000 0.000 0.284 222 I C 0.667 176.542 176.117 -0.403 0.000 1.114 222 I CA -0.012 61.050 61.300 -0.398 0.000 1.418 222 I CB 0.493 38.088 38.000 -0.675 0.000 1.394 222 I HN 0.024 nan 8.210 nan 0.000 0.552 223 E N 8.494 128.548 120.200 -0.243 0.000 2.166 223 E HA 0.437 4.787 4.350 0.000 0.000 0.275 223 E C -2.102 174.385 176.600 -0.188 0.000 0.941 223 E CA -1.834 54.447 56.400 -0.198 0.000 0.784 223 E CB 1.130 30.756 29.700 -0.122 0.000 1.115 223 E HN 0.320 nan 8.360 nan 0.000 0.399 227 L N 3.414 124.717 121.223 0.133 0.000 2.352 227 L HA 0.696 5.036 4.340 0.000 0.000 0.269 227 L C -1.787 175.178 176.870 0.160 0.000 1.034 227 L CA -2.313 52.559 54.840 0.054 0.000 0.806 227 L CB -0.031 42.045 42.059 0.028 0.000 1.244 227 L HN 0.743 nan 8.230 nan 0.000 0.447 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.160 63.100 0.100 0.000 0.800 228 P CB 0.000 31.728 31.700 0.047 0.000 0.726