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 2v9x_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.618 124.124 120.500 0.009 0.000 2.500 2 R HA 0.629 4.969 4.340 0.000 0.000 0.277 2 R C -0.668 175.635 176.300 0.005 0.000 1.026 2 R CA -0.686 55.422 56.100 0.014 0.000 1.058 2 R CB 0.994 31.299 30.300 0.009 0.000 1.078 2 R HN 0.760 nan 8.270 nan 0.000 0.509 3 L N 2.598 123.814 121.223 -0.011 0.000 2.410 3 L HA 0.098 4.438 4.340 0.000 0.000 0.273 3 L C 1.047 177.927 176.870 0.017 0.000 1.152 3 L CA -0.536 54.285 54.840 -0.031 0.000 0.855 3 L CB 0.138 42.109 42.059 -0.146 0.000 1.129 3 L HN 0.732 nan 8.230 nan 0.000 0.463 4 C N 0.501 119.816 119.300 0.025 0.000 2.563 4 C HA 0.171 4.631 4.460 0.000 0.000 0.358 4 C C 1.706 176.723 174.990 0.045 0.000 1.336 4 C CA -0.432 58.608 59.018 0.035 0.000 2.454 4 C CB 0.673 28.434 27.740 0.036 0.000 2.448 4 C HN 0.948 nan 8.230 nan 0.000 0.670 5 D N 1.293 121.721 120.400 0.047 0.000 2.133 5 D HA -0.304 4.336 4.640 0.000 0.000 0.192 5 D C 1.902 178.235 176.300 0.055 0.000 1.001 5 D CA 2.216 56.247 54.000 0.052 0.000 0.844 5 D CB -0.620 40.207 40.800 0.045 0.000 0.944 5 D HN 0.825 nan 8.370 nan 0.000 0.447 6 R N 0.868 121.399 120.500 0.053 0.000 2.083 6 R HA -0.166 4.174 4.340 0.000 0.000 0.237 6 R C 1.474 177.825 176.300 0.084 0.000 1.137 6 R CA 2.003 58.138 56.100 0.059 0.000 0.951 6 R CB -0.390 29.942 30.300 0.053 0.000 0.851 6 R HN 0.070 nan 8.270 nan 0.000 0.434 7 D N 0.084 120.542 120.400 0.096 0.000 2.183 7 D HA -0.075 4.565 4.640 0.000 0.000 0.203 7 D C 1.923 178.320 176.300 0.161 0.000 0.969 7 D CA 1.199 55.297 54.000 0.163 0.000 0.842 7 D CB -0.056 40.835 40.800 0.151 0.000 0.957 7 D HN 0.365 nan 8.370 nan 0.000 0.484 8 I N 1.112 121.711 120.570 0.048 0.000 2.226 8 I HA -0.239 3.931 4.170 0.000 0.000 0.245 8 I C 2.225 178.380 176.117 0.063 0.000 1.100 8 I CA 1.137 62.433 61.300 -0.006 0.000 1.374 8 I CB -0.182 37.833 38.000 0.025 0.000 1.057 8 I HN -0.041 nan 8.210 nan 0.000 0.413 9 E N 0.903 121.148 120.200 0.074 0.000 2.085 9 E HA -0.238 4.112 4.350 0.000 0.000 0.194 9 E C 2.344 178.997 176.600 0.087 0.000 0.994 9 E CA 1.364 57.805 56.400 0.068 0.000 0.801 9 E CB -0.215 29.518 29.700 0.055 0.000 0.743 9 E HN 0.536 nan 8.360 nan 0.000 0.453 10 A N 0.615 123.510 122.820 0.125 0.000 1.902 10 A HA -0.175 4.145 4.320 0.000 0.000 0.217 10 A C 1.676 179.330 177.584 0.117 0.000 1.181 10 A CA 1.174 53.277 52.037 0.111 0.000 0.623 10 A CB -0.914 18.160 19.000 0.125 0.000 0.818 10 A HN 0.325 nan 8.150 nan 0.000 0.443 11 W N 0.040 121.306 121.300 -0.057 0.000 2.363 11 W HA -0.023 4.637 4.660 0.000 0.000 0.296 11 W C 2.052 178.516 176.519 -0.091 0.000 1.212 11 W CA 1.061 58.357 57.345 -0.083 0.000 1.260 11 W CB -0.639 28.744 29.460 -0.127 0.000 1.131 11 W HN 0.232 nan 8.180 nan 0.000 0.530 12 L N -0.409 120.891 121.223 0.129 0.000 2.056 12 L HA -0.201 4.139 4.340 0.000 0.000 0.207 12 L C 2.137 179.021 176.870 0.023 0.000 1.078 12 L CA 1.275 56.143 54.840 0.046 0.000 0.749 12 L CB -0.831 41.244 42.059 0.026 0.000 0.901 12 L HN -0.138 nan 8.230 nan 0.000 0.433 13 D N 0.049 120.462 120.400 0.022 0.000 2.104 13 D HA -0.249 4.391 4.640 0.000 0.000 0.194 13 D C 2.000 178.287 176.300 -0.022 0.000 0.994 13 D CA 1.313 55.314 54.000 0.001 0.000 0.830 13 D CB -0.066 40.735 40.800 0.002 0.000 0.959 13 D HN 0.329 nan 8.370 nan 0.000 0.452 14 E N -0.351 119.822 120.200 -0.044 0.000 2.338 14 E HA -0.031 4.319 4.350 0.000 0.000 0.197 14 E C 1.120 177.675 176.600 -0.073 0.000 1.007 14 E CA 0.813 57.161 56.400 -0.087 0.000 0.849 14 E CB -0.102 29.494 29.700 -0.174 0.000 0.774 14 E HN 0.318 nan 8.360 nan 0.000 0.506 15 G N 0.702 109.478 108.800 -0.040 0.000 2.148 15 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 15 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 15 G C 0.896 175.782 174.900 -0.024 0.000 0.981 15 G CA 0.527 45.611 45.100 -0.026 0.000 0.670 15 G HN 0.239 nan 8.290 nan 0.000 0.528 16 R N -1.041 119.437 120.500 -0.037 0.000 2.070 16 R HA 0.079 4.419 4.340 0.000 0.000 0.233 16 R C 1.371 177.733 176.300 0.103 0.000 1.137 16 R CA 1.432 57.526 56.100 -0.010 0.000 0.945 16 R CB -0.200 30.016 30.300 -0.139 0.000 0.845 16 R HN 0.575 nan 8.270 nan 0.000 0.430 17 L N 0.626 121.927 121.223 0.129 0.000 2.334 17 L HA 0.303 4.643 4.340 0.000 0.000 0.276 17 L C -0.573 176.300 176.870 0.004 0.000 1.014 17 L CA -0.386 54.481 54.840 0.046 0.000 0.815 17 L CB 2.024 44.050 42.059 -0.055 0.000 1.268 17 L HN 0.105 nan 8.230 nan 0.000 0.428 18 S N 4.589 120.287 115.700 -0.002 0.000 2.536 18 S HA 0.821 5.291 4.470 0.000 0.000 0.287 18 S C -0.832 173.779 174.600 0.018 0.000 1.101 18 S CA -0.696 57.505 58.200 0.002 0.000 0.950 18 S CB 1.239 64.443 63.200 0.005 0.000 1.056 18 S HN 0.565 nan 8.310 nan 0.000 0.481 19 I N 2.627 123.211 120.570 0.024 0.000 2.478 19 I HA 0.439 4.609 4.170 0.000 0.000 0.287 19 I C -0.999 175.139 176.117 0.036 0.000 1.042 19 I CA -0.660 60.669 61.300 0.049 0.000 1.067 19 I CB 1.970 40.011 38.000 0.068 0.000 1.233 19 I HN 0.629 nan 8.210 nan 0.000 0.431 20 N N 7.426 126.147 118.700 0.035 0.000 2.399 20 N HA 0.404 5.144 4.740 0.000 0.000 0.284 20 N C -2.747 172.777 175.510 0.024 0.000 1.025 20 N CA -1.254 51.809 53.050 0.023 0.000 0.885 20 N CB 2.609 41.103 38.487 0.013 0.000 1.339 20 N HN 0.254 nan 8.380 nan 0.000 0.487 21 P HA 0.117 nan 4.420 nan 0.000 0.271 21 P C -0.191 177.126 177.300 0.027 0.000 1.218 21 P CA -0.305 62.808 63.100 0.021 0.000 0.780 21 P CB 1.413 33.124 31.700 0.020 0.000 0.901 22 R N 3.625 124.139 120.500 0.024 0.000 2.370 22 R HA 0.235 4.575 4.340 0.000 0.000 0.309 22 R C -2.020 174.299 176.300 0.031 0.000 1.059 22 R CA -1.264 54.853 56.100 0.028 0.000 0.981 22 R CB -0.476 29.837 30.300 0.022 0.000 0.972 22 R HN 0.353 nan 8.270 nan 0.000 0.437 23 P HA 0.159 nan 4.420 nan 0.000 0.275 23 P C -2.464 174.856 177.300 0.034 0.000 1.228 23 P CA -1.126 61.998 63.100 0.039 0.000 0.786 23 P CB 0.419 32.148 31.700 0.050 0.000 0.927 24 P HA 0.013 nan 4.420 nan 0.000 0.274 24 P C 0.888 178.206 177.300 0.030 0.000 1.256 24 P CA -0.212 62.904 63.100 0.027 0.000 0.795 24 P CB 0.724 32.438 31.700 0.024 0.000 1.038 25 V N 1.008 120.938 119.914 0.027 0.000 2.439 25 V HA -0.256 3.864 4.120 0.000 0.000 0.253 25 V C 2.246 178.357 176.094 0.028 0.000 1.074 25 V CA 2.158 64.475 62.300 0.028 0.000 1.076 25 V CB -1.343 30.495 31.823 0.024 0.000 0.664 25 V HN 0.574 nan 8.190 nan 0.000 0.461 26 E N -0.319 119.896 120.200 0.026 0.000 2.333 26 E HA -0.115 4.235 4.350 0.000 0.000 0.198 26 E C 2.112 178.728 176.600 0.028 0.000 1.007 26 E CA 0.595 57.009 56.400 0.024 0.000 0.845 26 E CB -0.110 29.603 29.700 0.021 0.000 0.766 26 E HN 0.427 nan 8.360 nan 0.000 0.507 27 R N -0.120 120.400 120.500 0.033 0.000 2.362 27 R HA 0.270 4.610 4.340 0.000 0.000 0.227 27 R C -0.017 176.311 176.300 0.046 0.000 0.905 27 R CA 0.089 56.212 56.100 0.038 0.000 1.067 27 R CB 0.525 30.849 30.300 0.040 0.000 1.078 27 R HN 0.184 nan 8.270 nan 0.000 0.516 28 I N 2.539 123.136 120.570 0.046 0.000 2.382 28 I HA 0.191 4.361 4.170 0.000 0.000 0.285 28 I C -0.913 175.231 176.117 0.045 0.000 1.007 28 I CA -0.834 60.499 61.300 0.055 0.000 1.142 28 I CB 1.390 39.425 38.000 0.058 0.000 1.289 28 I HN 0.064 nan 8.210 nan 0.000 0.453 29 N N 3.781 122.508 118.700 0.044 0.000 2.710 29 N HA 0.699 5.439 4.740 0.000 0.000 0.257 29 N C 0.102 175.632 175.510 0.033 0.000 1.327 29 N CA -0.218 52.853 53.050 0.035 0.000 0.861 29 N CB 1.408 39.911 38.487 0.028 0.000 1.532 29 N HN 0.645 nan 8.380 nan 0.000 0.499 30 G N 0.710 109.527 108.800 0.028 0.000 2.815 30 G HA2 -0.161 3.799 3.960 0.000 0.000 0.326 30 G HA3 -0.161 3.799 3.960 0.000 0.000 0.326 30 G C 0.473 175.390 174.900 0.028 0.000 1.191 30 G CA 1.487 46.602 45.100 0.024 0.000 0.965 30 G HN 1.776 nan 8.290 nan 0.000 0.564 31 A N 0.164 122.999 122.820 0.026 0.000 2.605 31 A HA 0.710 5.030 4.320 0.000 0.000 0.292 31 A C 0.542 178.148 177.584 0.037 0.000 1.055 31 A CA 1.551 53.606 52.037 0.031 0.000 0.969 31 A CB 0.161 19.169 19.000 0.014 0.000 1.236 31 A HN 2.131 nan 8.150 nan 0.000 0.534 32 T N -3.061 111.519 114.554 0.044 0.000 2.883 32 T HA 0.640 4.990 4.350 0.000 0.000 0.301 32 T C -1.035 173.709 174.700 0.073 0.000 1.158 32 T CA -0.662 61.461 62.100 0.038 0.000 1.007 32 T CB 1.729 70.602 68.868 0.008 0.000 1.186 32 T HN 0.258 nan 8.240 nan 0.000 0.499 33 V N 1.959 121.927 119.914 0.090 0.000 2.417 33 V HA 0.412 4.532 4.120 0.000 0.000 0.291 33 V C -0.455 175.677 176.094 0.063 0.000 1.024 33 V CA -0.860 61.503 62.300 0.104 0.000 0.861 33 V CB 1.492 33.426 31.823 0.186 0.000 0.985 33 V HN 0.924 nan 8.190 nan 0.000 0.436 34 D N 3.162 123.594 120.400 0.054 0.000 2.350 34 D HA 0.401 5.041 4.640 0.000 0.000 0.249 34 D C 0.020 176.348 176.300 0.047 0.000 1.119 34 D CA 0.232 54.258 54.000 0.043 0.000 0.886 34 D CB 1.968 42.791 40.800 0.038 0.000 1.195 34 D HN 0.491 nan 8.370 nan 0.000 0.437 35 V N 0.134 120.074 119.914 0.043 0.000 2.919 35 V HA 0.679 4.799 4.120 0.000 0.000 0.316 35 V C 0.013 176.135 176.094 0.046 0.000 1.077 35 V CA -1.041 61.285 62.300 0.044 0.000 0.977 35 V CB 2.186 34.031 31.823 0.036 0.000 1.039 35 V HN 0.334 nan 8.190 nan 0.000 0.441 36 R N 1.291 121.816 120.500 0.043 0.000 2.787 36 R HA 0.669 5.009 4.340 0.000 0.000 0.271 36 R C -1.192 175.136 176.300 0.047 0.000 0.993 36 R CA -1.010 55.117 56.100 0.046 0.000 0.993 36 R CB 1.963 32.286 30.300 0.039 0.000 1.155 36 R HN 0.701 nan 8.270 nan 0.000 0.486 37 L N 1.479 122.742 121.223 0.067 0.000 2.367 37 L HA 0.294 4.634 4.340 0.000 0.000 0.275 37 L C 0.484 177.370 176.870 0.026 0.000 1.129 37 L CA 0.599 55.484 54.840 0.075 0.000 0.839 37 L CB 1.052 43.202 42.059 0.152 0.000 1.133 37 L HN 0.763 nan 8.230 nan 0.000 0.453 38 G N 3.009 111.777 108.800 -0.053 0.000 2.489 38 G HA2 0.087 4.047 3.960 0.000 0.000 0.271 38 G HA3 0.087 4.047 3.960 0.000 0.000 0.271 38 G C 0.321 175.163 174.900 -0.096 0.000 1.427 38 G CA 0.203 45.253 45.100 -0.083 0.000 1.057 38 G HN 0.855 nan 8.290 nan 0.000 0.532 39 N N -1.308 117.337 118.700 -0.093 0.000 2.291 39 N HA 0.099 4.839 4.740 0.000 0.000 0.244 39 N C -0.379 175.122 175.510 -0.015 0.000 1.216 39 N CA -0.214 52.859 53.050 0.037 0.000 0.879 39 N CB 0.602 39.157 38.487 0.114 0.000 1.167 39 N HN 0.320 nan 8.380 nan 0.000 0.515 40 K N 0.500 120.700 120.400 -0.335 0.000 2.244 40 K HA 0.466 4.786 4.320 0.000 0.000 0.260 40 K C -1.297 174.910 176.600 -0.655 0.000 0.951 40 K CA -0.439 55.688 56.287 -0.267 0.000 0.826 40 K CB 1.371 33.767 32.500 -0.173 0.000 1.108 40 K HN -0.083 nan 8.250 nan 0.000 0.433 41 F N 0.609 120.519 119.950 -0.067 0.000 2.603 41 F HA 0.584 5.111 4.527 0.000 0.000 0.317 41 F C -0.043 175.717 175.800 -0.068 0.000 1.066 41 F CA -0.964 56.948 58.000 -0.147 0.000 0.941 41 F CB 2.095 40.917 39.000 -0.298 0.000 1.291 41 F HN 0.209 nan 8.300 nan 0.000 0.472 42 R N 0.039 120.585 120.500 0.078 0.000 2.651 42 R HA 0.666 5.007 4.340 0.000 0.000 0.278 42 R C -1.082 175.205 176.300 -0.022 0.000 1.010 42 R CA -0.571 55.530 56.100 0.001 0.000 0.896 42 R CB 2.444 32.669 30.300 -0.126 0.000 1.211 42 R HN 0.915 nan 8.270 nan 0.000 0.456 43 T N -1.068 113.461 114.554 -0.042 0.000 2.807 43 T HA 0.653 5.003 4.350 0.000 0.000 0.277 43 T C -0.625 173.881 174.700 -0.322 0.000 1.006 43 T CA -0.605 61.495 62.100 0.001 0.000 1.006 43 T CB 0.994 70.008 68.868 0.244 0.000 1.274 43 T HN 0.214 nan 8.240 nan 0.000 0.569 44 F N -0.060 119.972 119.950 0.137 0.000 2.508 44 F HA 0.620 5.147 4.527 0.000 0.000 0.325 44 F C 0.704 176.560 175.800 0.093 0.000 1.090 44 F CA -1.121 56.939 58.000 0.099 0.000 0.945 44 F CB 2.111 41.169 39.000 0.097 0.000 1.156 44 F HN 0.342 nan 8.300 nan 0.000 0.463 45 R N 1.182 121.810 120.500 0.212 0.000 2.312 45 R HA 0.306 4.646 4.340 0.000 0.000 0.310 45 R C 0.936 177.278 176.300 0.071 0.000 1.064 45 R CA -0.387 55.793 56.100 0.134 0.000 0.983 45 R CB 1.180 31.496 30.300 0.026 0.000 1.139 45 R HN 0.997 nan 8.270 nan 0.000 0.536 46 G N 1.939 110.820 108.800 0.135 0.000 2.484 46 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 46 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 46 G C 1.170 176.103 174.900 0.056 0.000 1.130 46 G CA 0.239 45.398 45.100 0.098 0.000 0.784 46 G HN 0.726 nan 8.290 nan 0.000 0.543 47 H N 0.654 119.765 119.070 0.069 0.000 2.559 47 H HA -0.014 4.542 4.556 0.000 0.000 0.273 47 H C 1.761 177.119 175.328 0.050 0.000 1.000 47 H CA 1.509 57.590 56.048 0.054 0.000 1.195 47 H CB -0.577 29.212 29.762 0.044 0.000 1.368 47 H HN 0.376 nan 8.280 nan 0.000 0.592 48 T N -2.434 111.895 114.554 -0.376 0.000 3.065 48 T HA 0.549 4.899 4.350 0.000 0.000 0.252 48 T C 0.847 175.500 174.700 -0.079 0.000 1.099 48 T CA 0.135 62.096 62.100 -0.233 0.000 1.063 48 T CB 0.268 68.967 68.868 -0.282 0.000 0.948 48 T HN 0.538 nan 8.240 nan 0.000 0.506 49 A N -0.266 122.531 122.820 -0.038 0.000 2.572 49 A HA 0.890 5.210 4.320 0.000 0.000 0.295 49 A C 0.981 178.600 177.584 0.060 0.000 1.072 49 A CA -0.356 51.679 52.037 -0.003 0.000 0.691 49 A CB 0.842 19.817 19.000 -0.042 0.000 1.291 49 A HN 0.256 nan 8.150 nan 0.000 0.404 50 A N 0.523 123.415 122.820 0.120 0.000 1.975 50 A HA 0.574 4.894 4.320 0.000 0.000 0.215 50 A C 0.474 178.262 177.584 0.340 0.000 1.170 50 A CA 1.694 53.868 52.037 0.229 0.000 0.656 50 A CB -0.404 18.784 19.000 0.314 0.000 0.821 50 A HN 1.920 nan 8.150 nan 0.000 0.449 51 F N -3.921 116.039 119.950 0.017 0.000 2.858 51 F HA 0.668 5.195 4.527 0.000 0.000 0.319 51 F C -1.613 174.199 175.800 0.021 0.000 1.166 51 F CA -1.579 56.431 58.000 0.016 0.000 0.899 51 F CB 0.800 39.807 39.000 0.012 0.000 1.332 51 F HN -0.161 nan 8.300 nan 0.000 0.461 52 I N 1.885 122.428 120.570 -0.046 0.000 2.389 52 I HA 0.254 4.424 4.170 0.000 0.000 0.288 52 I C -1.155 174.952 176.117 -0.016 0.000 0.999 52 I CA -0.531 60.671 61.300 -0.162 0.000 1.129 52 I CB 1.503 39.489 38.000 -0.024 0.000 1.288 52 I HN 0.512 nan 8.210 nan 0.000 0.444 53 D N 7.071 127.384 120.400 -0.145 0.000 2.453 53 D HA 0.209 4.849 4.640 0.000 0.000 0.223 53 D C 0.972 177.299 176.300 0.046 0.000 1.183 53 D CA -0.016 54.032 54.000 0.081 0.000 0.933 53 D CB 0.884 41.730 40.800 0.077 0.000 1.038 53 D HN 0.469 nan 8.370 nan 0.000 0.513 54 L N 2.133 123.398 121.223 0.070 0.000 2.012 54 L HA -0.171 4.169 4.340 0.000 0.000 0.210 54 L C 1.766 178.660 176.870 0.040 0.000 1.073 54 L CA 1.209 56.078 54.840 0.049 0.000 0.748 54 L CB -0.365 41.727 42.059 0.056 0.000 0.891 54 L HN 0.379 nan 8.230 nan 0.000 0.431 55 S N -0.831 114.897 115.700 0.046 0.000 2.526 55 S HA 0.360 4.830 4.470 0.000 0.000 0.245 55 S C 0.460 175.081 174.600 0.036 0.000 1.103 55 S CA -0.391 57.831 58.200 0.036 0.000 1.095 55 S CB 0.028 63.249 63.200 0.035 0.000 0.826 55 S HN 0.223 nan 8.310 nan 0.000 0.468 56 G N 1.771 110.592 108.800 0.035 0.000 2.525 56 G HA2 0.572 4.532 3.960 0.000 0.000 0.287 56 G HA3 0.572 4.532 3.960 0.000 0.000 0.287 56 G C -2.866 172.043 174.900 0.016 0.000 1.350 56 G CA -1.926 43.193 45.100 0.033 0.000 1.039 56 G HN 0.338 nan 8.290 nan 0.000 0.513 57 P HA 0.122 nan 4.420 nan 0.000 0.264 57 P C 0.691 177.988 177.300 -0.004 0.000 1.193 57 P CA -0.146 62.957 63.100 0.005 0.000 0.763 57 P CB 1.113 32.816 31.700 0.005 0.000 0.810 58 K N 3.427 123.825 120.400 -0.004 0.000 2.089 58 K HA -0.276 4.044 4.320 0.000 0.000 0.210 58 K C 0.938 177.530 176.600 -0.012 0.000 1.048 58 K CA 2.499 58.782 56.287 -0.008 0.000 0.926 58 K CB -0.273 32.222 32.500 -0.008 0.000 0.714 58 K HN 0.496 nan 8.250 nan 0.000 0.448 59 D N -0.165 120.228 120.400 -0.012 0.000 2.144 59 D HA -0.160 4.480 4.640 0.000 0.000 0.200 59 D C 1.468 177.755 176.300 -0.021 0.000 0.978 59 D CA 1.218 55.209 54.000 -0.014 0.000 0.833 59 D CB -0.235 40.559 40.800 -0.010 0.000 0.961 59 D HN 0.435 nan 8.370 nan 0.000 0.470 60 E N 0.387 120.572 120.200 -0.025 0.000 2.051 60 E HA -0.121 4.229 4.350 0.000 0.000 0.192 60 E C 2.298 178.861 176.600 -0.061 0.000 0.991 60 E CA 0.973 57.348 56.400 -0.042 0.000 0.799 60 E CB -0.012 29.663 29.700 -0.042 0.000 0.748 60 E HN 0.152 nan 8.360 nan 0.000 0.449 61 V N 0.860 120.744 119.914 -0.050 0.000 2.295 61 V HA -0.269 3.851 4.120 0.000 0.000 0.246 61 V C 2.422 178.495 176.094 -0.035 0.000 1.049 61 V CA 1.944 64.214 62.300 -0.050 0.000 1.024 61 V CB -0.551 31.257 31.823 -0.025 0.000 0.648 61 V HN 0.255 nan 8.190 nan 0.000 0.447 62 S N -0.206 115.480 115.700 -0.023 0.000 2.368 62 S HA -0.184 4.287 4.470 0.000 0.000 0.225 62 S C 2.112 176.701 174.600 -0.019 0.000 1.030 62 S CA 1.640 59.831 58.200 -0.014 0.000 0.999 62 S CB -0.328 62.865 63.200 -0.012 0.000 0.844 62 S HN 0.618 nan 8.310 nan 0.000 0.459 63 A N 1.186 123.989 122.820 -0.027 0.000 1.898 63 A HA 0.255 4.575 4.320 0.000 0.000 0.216 63 A C 2.448 180.009 177.584 -0.039 0.000 1.181 63 A CA 1.741 53.761 52.037 -0.029 0.000 0.620 63 A CB -1.316 17.666 19.000 -0.031 0.000 0.819 63 A HN 0.726 nan 8.150 nan 0.000 0.442 64 A N -0.099 122.686 122.820 -0.059 0.000 1.877 64 A HA -0.056 4.264 4.320 0.000 0.000 0.216 64 A C 2.166 179.730 177.584 -0.034 0.000 1.186 64 A CA 1.508 53.501 52.037 -0.074 0.000 0.620 64 A CB -0.663 18.255 19.000 -0.135 0.000 0.822 64 A HN 0.465 nan 8.150 nan 0.000 0.443 65 L N -0.431 120.784 121.223 -0.015 0.000 2.042 65 L HA -0.221 4.119 4.340 0.000 0.000 0.210 65 L C 2.077 178.952 176.870 0.009 0.000 1.076 65 L CA 1.562 56.412 54.840 0.017 0.000 0.749 65 L CB -0.673 41.402 42.059 0.027 0.000 0.893 65 L HN 0.315 nan 8.230 nan 0.000 0.432 66 D N -0.345 120.052 120.400 -0.004 0.000 2.144 66 D HA -0.131 4.509 4.640 0.000 0.000 0.200 66 D C 2.345 178.636 176.300 -0.014 0.000 0.978 66 D CA 0.938 54.933 54.000 -0.008 0.000 0.833 66 D CB -0.096 40.699 40.800 -0.008 0.000 0.961 66 D HN 0.197 nan 8.370 nan 0.000 0.470 67 R N 0.278 120.766 120.500 -0.021 0.000 2.081 67 R HA -0.095 4.245 4.340 0.000 0.000 0.235 67 R C 2.359 178.638 176.300 -0.035 0.000 1.131 67 R CA 1.351 57.430 56.100 -0.035 0.000 0.960 67 R CB -0.172 30.099 30.300 -0.048 0.000 0.856 67 R HN 0.249 nan 8.270 nan 0.000 0.436 68 V N -1.869 118.044 119.914 -0.003 0.000 2.788 68 V HA 0.083 4.203 4.120 0.000 0.000 0.251 68 V C 0.963 177.081 176.094 0.040 0.000 1.068 68 V CA 0.486 62.813 62.300 0.045 0.000 1.090 68 V CB -0.102 31.796 31.823 0.125 0.000 0.710 68 V HN 0.013 nan 8.190 nan 0.000 0.467 69 M N 3.002 122.589 119.600 -0.021 0.000 2.185 69 M HA 0.375 4.855 4.480 0.000 0.000 0.357 69 M C 0.647 176.896 176.300 -0.086 0.000 1.260 69 M CA 0.422 55.643 55.300 -0.131 0.000 1.124 69 M CB 0.724 33.253 32.600 -0.118 0.000 1.600 69 M HN 0.658 nan 8.290 nan 0.000 0.467 70 S N 2.097 117.734 115.700 -0.105 0.000 2.608 70 S HA 0.228 4.698 4.470 0.000 0.000 0.261 70 S C -0.069 174.518 174.600 -0.020 0.000 1.314 70 S CA -0.730 57.454 58.200 -0.027 0.000 0.992 70 S CB 0.667 63.874 63.200 0.011 0.000 0.935 70 S HN 0.603 nan 8.310 nan 0.000 0.564 71 D N 0.827 121.234 120.400 0.012 0.000 2.361 71 D HA 0.128 4.768 4.640 0.000 0.000 0.239 71 D C 0.237 176.557 176.300 0.033 0.000 1.200 71 D CA 0.022 54.033 54.000 0.019 0.000 0.915 71 D CB 0.204 41.022 40.800 0.030 0.000 1.170 71 D HN 0.752 nan 8.370 nan 0.000 0.444 72 E N 0.325 120.544 120.200 0.031 0.000 2.415 72 E HA 0.112 4.462 4.350 0.000 0.000 0.263 72 E C -0.403 176.252 176.600 0.091 0.000 0.995 72 E CA -0.156 56.272 56.400 0.047 0.000 0.915 72 E CB 0.411 30.126 29.700 0.025 0.000 0.951 72 E HN 0.256 nan 8.360 nan 0.000 0.449 73 I N 4.615 125.278 120.570 0.155 0.000 2.331 73 I HA 0.154 4.324 4.170 0.000 0.000 0.292 73 I C -0.660 175.606 176.117 0.247 0.000 0.998 73 I CA -0.614 60.816 61.300 0.216 0.000 1.267 73 I CB 1.459 39.651 38.000 0.320 0.000 1.386 73 I HN 0.227 nan 8.210 nan 0.000 0.476 74 V N 7.597 127.623 119.914 0.186 0.000 2.409 74 V HA 0.387 4.507 4.120 0.000 0.000 0.291 74 V C 0.024 176.221 176.094 0.171 0.000 1.020 74 V CA -0.620 61.782 62.300 0.171 0.000 0.848 74 V CB 1.614 33.497 31.823 0.100 0.000 0.990 74 V HN 0.472 nan 8.190 nan 0.000 0.430 75 L N 4.318 125.670 121.223 0.214 0.000 2.292 75 L HA 0.473 4.813 4.340 0.000 0.000 0.284 75 L C 0.334 177.270 176.870 0.111 0.000 1.065 75 L CA -0.626 54.309 54.840 0.158 0.000 0.806 75 L CB 0.993 43.161 42.059 0.181 0.000 1.175 75 L HN 0.577 nan 8.230 nan 0.000 0.431 76 D N 2.060 122.507 120.400 0.078 0.000 2.349 76 D HA 0.006 4.646 4.640 0.000 0.000 0.239 76 D C 0.306 176.640 176.300 0.056 0.000 1.315 76 D CA -0.175 53.860 54.000 0.059 0.000 0.937 76 D CB 0.539 41.366 40.800 0.046 0.000 1.133 76 D HN 0.484 nan 8.370 nan 0.000 0.489 77 E N -0.549 119.678 120.200 0.044 0.000 2.366 77 E HA 0.271 4.621 4.350 0.000 0.000 0.266 77 E C 0.796 177.415 176.600 0.031 0.000 1.051 77 E CA 0.024 56.447 56.400 0.038 0.000 0.884 77 E CB 1.017 30.736 29.700 0.031 0.000 1.006 77 E HN 0.636 nan 8.360 nan 0.000 0.417 78 G N 2.773 111.588 108.800 0.026 0.000 2.284 78 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 78 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 78 G C 0.061 174.969 174.900 0.014 0.000 1.012 78 G CA 0.372 45.484 45.100 0.020 0.000 0.618 78 G HN 0.589 nan 8.290 nan 0.000 0.521 79 E N 0.981 121.190 120.200 0.016 0.000 2.301 79 E HA 0.591 4.941 4.350 0.000 0.000 0.275 79 E C 0.389 176.953 176.600 -0.059 0.000 1.030 79 E CA 0.141 56.540 56.400 -0.002 0.000 0.852 79 E CB 1.375 31.087 29.700 0.020 0.000 1.060 79 E HN 0.637 nan 8.360 nan 0.000 0.401 80 A N 2.836 125.558 122.820 -0.163 0.000 2.325 80 A HA 0.440 4.760 4.320 0.000 0.000 0.333 80 A C -1.146 176.158 177.584 -0.468 0.000 1.155 80 A CA -0.538 51.275 52.037 -0.373 0.000 0.814 80 A CB 0.494 19.107 19.000 -0.646 0.000 1.206 80 A HN 0.612 nan 8.150 nan 0.000 0.482 81 F N 1.922 121.487 119.950 -0.642 0.000 2.411 81 F HA 0.542 5.069 4.527 0.000 0.000 0.355 81 F C -0.951 174.473 175.800 -0.626 0.000 1.117 81 F CA -0.212 57.391 58.000 -0.662 0.000 1.139 81 F CB 0.505 38.876 39.000 -1.049 0.000 1.120 81 F HN 0.516 nan 8.300 nan 0.000 0.493 82 Y N 6.996 126.965 120.300 -0.552 0.000 2.383 82 Y HA 0.362 4.912 4.550 0.000 0.000 0.344 82 Y C -0.374 175.280 175.900 -0.410 0.000 0.986 82 Y CA -0.675 57.180 58.100 -0.410 0.000 1.175 82 Y CB 0.856 39.096 38.460 -0.365 0.000 1.152 82 Y HN 0.449 nan 8.280 nan 0.000 0.511 83 L N 5.701 126.878 121.223 -0.077 0.000 2.259 83 L HA 0.329 4.669 4.340 0.000 0.000 0.288 83 L C -0.380 176.404 176.870 -0.144 0.000 1.051 83 L CA -0.261 54.607 54.840 0.046 0.000 0.824 83 L CB -0.256 41.870 42.059 0.112 0.000 1.206 83 L HN 0.565 nan 8.230 nan 0.000 0.429 84 H N 5.049 124.133 119.070 0.023 0.000 2.562 84 H HA 0.295 4.851 4.556 0.000 0.000 0.352 84 H C -2.193 173.098 175.328 -0.061 0.000 1.125 84 H CA -1.736 54.302 56.048 -0.016 0.000 1.379 84 H CB 0.886 30.638 29.762 -0.016 0.000 1.464 84 H HN 0.420 nan 8.280 nan 0.000 0.563 85 P HA -0.029 nan 4.420 nan 0.000 0.262 85 P C 0.832 178.091 177.300 -0.069 0.000 1.182 85 P CA 1.227 64.287 63.100 -0.067 0.000 0.761 85 P CB 0.336 32.021 31.700 -0.025 0.000 0.795 86 G N 1.187 109.853 108.800 -0.223 0.000 2.176 86 G HA2 -0.181 3.780 3.960 0.000 0.000 0.253 86 G HA3 -0.181 3.780 3.960 0.000 0.000 0.253 86 G C -0.053 174.867 174.900 0.034 0.000 0.979 86 G CA -0.328 44.730 45.100 -0.071 0.000 0.641 86 G HN 0.510 nan 8.290 nan 0.000 0.530 87 E N -0.345 119.830 120.200 -0.043 0.000 2.179 87 E HA 0.619 4.969 4.350 0.000 0.000 0.275 87 E C -0.363 176.370 176.600 0.222 0.000 0.945 87 E CA -0.878 55.607 56.400 0.142 0.000 0.792 87 E CB 2.230 32.045 29.700 0.192 0.000 1.125 87 E HN 0.269 nan 8.360 nan 0.000 0.397 88 L N 2.001 123.425 121.223 0.335 0.000 2.295 88 L HA 0.634 4.974 4.340 0.000 0.000 0.285 88 L C -0.913 176.263 176.870 0.510 0.000 1.035 88 L CA -0.245 54.830 54.840 0.391 0.000 0.806 88 L CB 1.219 43.393 42.059 0.192 0.000 1.214 88 L HN 0.594 nan 8.230 nan 0.000 0.426 89 A N 5.335 128.447 122.820 0.486 0.000 2.539 89 A HA 0.730 5.050 4.320 0.000 0.000 0.296 89 A C -1.498 176.231 177.584 0.242 0.000 1.073 89 A CA -0.689 51.612 52.037 0.441 0.000 0.700 89 A CB 1.178 20.430 19.000 0.419 0.000 1.296 89 A HN 0.660 nan 8.150 nan 0.000 0.405 90 L N 1.175 122.456 121.223 0.096 0.000 2.307 90 L HA 0.738 5.079 4.340 0.000 0.000 0.282 90 L C 0.566 177.305 176.870 -0.219 0.000 1.051 90 L CA -0.253 54.535 54.840 -0.087 0.000 0.804 90 L CB 1.451 43.453 42.059 -0.095 0.000 1.197 90 L HN 0.934 nan 8.230 nan 0.000 0.431 91 A N 2.863 125.432 122.820 -0.420 0.000 2.507 91 A HA 0.890 5.210 4.320 0.000 0.000 0.284 91 A C -1.415 175.880 177.584 -0.481 0.000 1.281 91 A CA -0.570 51.114 52.037 -0.588 0.000 0.744 91 A CB 2.155 20.810 19.000 -0.575 0.000 1.332 91 A HN 0.402 nan 8.150 nan 0.000 0.454 92 V N 0.086 119.729 119.914 -0.452 0.000 2.971 92 V HA 0.636 4.756 4.120 0.000 0.000 0.309 92 V C 0.022 175.997 176.094 -0.200 0.000 1.130 92 V CA 0.178 62.311 62.300 -0.279 0.000 0.964 92 V CB 2.325 34.013 31.823 -0.225 0.000 1.029 92 V HN 1.523 nan 8.190 nan 0.000 0.427 93 T N 3.384 117.866 114.554 -0.121 0.000 2.926 93 T HA 0.213 4.563 4.350 0.000 0.000 0.307 93 T C 0.979 175.655 174.700 -0.040 0.000 1.059 93 T CA 0.156 62.222 62.100 -0.056 0.000 1.122 93 T CB 1.061 69.915 68.868 -0.023 0.000 0.972 93 T HN 0.720 nan 8.240 nan 0.000 0.545 94 L N 0.750 121.963 121.223 -0.016 0.000 2.046 94 L HA 0.153 4.493 4.340 0.000 0.000 0.208 94 L C 0.812 177.687 176.870 0.008 0.000 1.077 94 L CA 1.661 56.498 54.840 -0.005 0.000 0.747 94 L CB -1.113 40.952 42.059 0.010 0.000 0.896 94 L HN 0.770 nan 8.230 nan 0.000 0.432 95 E N -0.154 120.059 120.200 0.022 0.000 2.354 95 E HA 0.246 4.596 4.350 0.000 0.000 0.269 95 E C -0.173 176.456 176.600 0.049 0.000 1.036 95 E CA 0.071 56.492 56.400 0.036 0.000 0.876 95 E CB 0.889 30.619 29.700 0.050 0.000 1.009 95 E HN 0.159 nan 8.360 nan 0.000 0.416 96 S N 1.660 117.389 115.700 0.049 0.000 2.554 96 S HA 0.491 4.961 4.470 0.000 0.000 0.278 96 S C -0.735 173.919 174.600 0.089 0.000 1.242 96 S CA -0.731 57.508 58.200 0.065 0.000 1.051 96 S CB 0.481 63.694 63.200 0.021 0.000 0.986 96 S HN 0.263 nan 8.310 nan 0.000 0.502 97 V N 4.026 124.033 119.914 0.155 0.000 2.604 97 V HA 0.560 4.680 4.120 0.000 0.000 0.305 97 V C -0.275 175.919 176.094 0.168 0.000 1.043 97 V CA -0.680 61.734 62.300 0.189 0.000 0.888 97 V CB 2.159 34.145 31.823 0.270 0.000 0.995 97 V HN 0.929 nan 8.190 nan 0.000 0.429 98 T N 5.884 120.501 114.554 0.106 0.000 2.840 98 T HA 0.634 4.984 4.350 0.000 0.000 0.287 98 T C -0.622 174.134 174.700 0.093 0.000 0.991 98 T CA -0.337 61.800 62.100 0.061 0.000 0.964 98 T CB 0.919 69.786 68.868 -0.002 0.000 0.954 98 T HN 0.353 nan 8.240 nan 0.000 0.438 99 L N 5.507 126.809 121.223 0.132 0.000 2.334 99 L HA 0.556 4.896 4.340 0.000 0.000 0.276 99 L C -1.965 174.970 176.870 0.108 0.000 1.014 99 L CA -2.415 52.498 54.840 0.122 0.000 0.815 99 L CB 1.928 44.074 42.059 0.144 0.000 1.268 99 L HN 0.350 nan 8.230 nan 0.000 0.428 100 P HA 0.101 nan 4.420 nan 0.000 0.275 100 P C 0.141 177.508 177.300 0.113 0.000 1.266 100 P CA -0.411 62.757 63.100 0.114 0.000 0.793 100 P CB 0.978 32.768 31.700 0.150 0.000 1.074 101 A N 0.521 123.397 122.820 0.093 0.000 2.121 101 A HA -0.128 4.192 4.320 0.000 0.000 0.218 101 A C 1.158 178.798 177.584 0.093 0.000 1.154 101 A CA 1.641 53.729 52.037 0.084 0.000 0.679 101 A CB -1.135 17.903 19.000 0.063 0.000 0.795 101 A HN 0.659 nan 8.150 nan 0.000 0.458 102 D N -1.720 118.756 120.400 0.128 0.000 2.501 102 D HA 0.341 4.981 4.640 0.000 0.000 0.226 102 D C -0.278 176.118 176.300 0.159 0.000 1.198 102 D CA -0.208 53.879 54.000 0.146 0.000 0.830 102 D CB -0.013 40.888 40.800 0.170 0.000 1.014 102 D HN 0.210 nan 8.370 nan 0.000 0.496 103 L N 0.512 121.804 121.223 0.115 0.000 2.431 103 L HA 0.520 4.860 4.340 0.000 0.000 0.266 103 L C -1.472 175.396 176.870 -0.003 0.000 0.978 103 L CA -1.100 53.762 54.840 0.037 0.000 0.822 103 L CB 2.338 44.396 42.059 -0.002 0.000 1.310 103 L HN -0.111 nan 8.230 nan 0.000 0.409 104 V N 4.008 123.886 119.914 -0.059 0.000 2.581 104 V HA 0.952 5.072 4.120 0.000 0.000 0.303 104 V C 0.098 175.974 176.094 -0.363 0.000 1.041 104 V CA 0.154 62.306 62.300 -0.248 0.000 0.907 104 V CB 1.739 33.373 31.823 -0.316 0.000 0.994 104 V HN 0.871 nan 8.190 nan 0.000 0.442 105 G N 4.231 112.678 108.800 -0.589 0.000 2.489 105 G HA2 0.675 4.635 3.960 0.000 0.000 0.327 105 G HA3 0.675 4.635 3.960 0.000 0.000 0.327 105 G C -2.009 172.232 174.900 -1.098 0.000 1.189 105 G CA -0.670 44.034 45.100 -0.659 0.000 0.962 105 G HN 0.756 nan 8.290 nan 0.000 0.486 106 W N 0.566 121.592 121.300 -0.457 0.000 2.968 106 W HA 0.446 5.106 4.660 0.000 0.000 0.337 106 W C -0.739 175.583 176.519 -0.327 0.000 1.060 106 W CA -0.804 56.278 57.345 -0.438 0.000 1.240 106 W CB 2.023 31.267 29.460 -0.359 0.000 1.370 106 W HN 0.465 nan 8.180 nan 0.000 0.459 107 L N 5.096 126.291 121.223 -0.046 0.000 2.292 107 L HA 0.552 4.892 4.340 0.000 0.000 0.284 107 L C -0.458 176.510 176.870 0.162 0.000 1.065 107 L CA 0.530 55.368 54.840 -0.003 0.000 0.806 107 L CB 0.266 42.286 42.059 -0.064 0.000 1.175 107 L HN 0.313 nan 8.230 nan 0.000 0.431 108 D N 3.050 123.529 120.400 0.132 0.000 2.450 108 D HA 0.559 5.199 4.640 0.000 0.000 0.238 108 D C -0.067 176.315 176.300 0.138 0.000 1.020 108 D CA -0.295 53.803 54.000 0.165 0.000 1.010 108 D CB 1.696 42.552 40.800 0.092 0.000 1.342 108 D HN 0.701 nan 8.370 nan 0.000 0.530 109 G N -0.396 108.475 108.800 0.118 0.000 2.543 109 G HA2 0.518 4.478 3.960 0.000 0.000 0.267 109 G HA3 0.518 4.478 3.960 0.000 0.000 0.267 109 G C -0.424 174.506 174.900 0.050 0.000 1.406 109 G CA -0.568 44.582 45.100 0.083 0.000 1.048 109 G HN 0.247 nan 8.290 nan 0.000 0.548 110 R N -0.557 119.964 120.500 0.035 0.000 2.494 110 R HA 0.374 4.714 4.340 0.000 0.000 0.305 110 R C 0.976 177.281 176.300 0.008 0.000 0.959 110 R CA -0.434 55.678 56.100 0.021 0.000 0.864 110 R CB 1.877 32.188 30.300 0.019 0.000 1.159 110 R HN 0.510 nan 8.270 nan 0.000 0.446 111 S N 1.183 116.886 115.700 0.004 0.000 2.380 111 S HA -0.195 4.275 4.470 0.000 0.000 0.229 111 S C 1.545 176.141 174.600 -0.005 0.000 1.043 111 S CA 2.105 60.304 58.200 -0.002 0.000 1.038 111 S CB 0.030 63.229 63.200 -0.003 0.000 0.872 111 S HN 0.660 nan 8.310 nan 0.000 0.456 112 S N 0.894 116.592 115.700 -0.004 0.000 2.400 112 S HA 0.013 4.483 4.470 0.000 0.000 0.232 112 S C 1.675 176.266 174.600 -0.016 0.000 1.025 112 S CA 1.298 59.493 58.200 -0.009 0.000 0.993 112 S CB -0.311 62.885 63.200 -0.007 0.000 0.808 112 S HN 0.480 nan 8.310 nan 0.000 0.478 113 L N 0.432 121.646 121.223 -0.016 0.000 2.202 113 L HA 0.105 4.445 4.340 0.000 0.000 0.205 113 L C 2.730 179.584 176.870 -0.027 0.000 1.083 113 L CA 0.800 55.623 54.840 -0.028 0.000 0.790 113 L CB -0.649 41.392 42.059 -0.029 0.000 0.942 113 L HN 0.278 nan 8.230 nan 0.000 0.452 114 A N 0.586 123.396 122.820 -0.016 0.000 1.902 114 A HA -0.200 4.120 4.320 0.000 0.000 0.217 114 A C 2.295 179.870 177.584 -0.015 0.000 1.181 114 A CA 1.407 53.435 52.037 -0.014 0.000 0.623 114 A CB -0.488 18.505 19.000 -0.012 0.000 0.818 114 A HN 0.317 nan 8.150 nan 0.000 0.443 115 R N -0.767 119.724 120.500 -0.015 0.000 2.328 115 R HA 0.076 4.416 4.340 0.000 0.000 0.207 115 R C 0.844 177.133 176.300 -0.018 0.000 1.056 115 R CA 0.711 56.803 56.100 -0.015 0.000 1.016 115 R CB -0.270 30.023 30.300 -0.013 0.000 0.872 115 R HN 0.505 nan 8.270 nan 0.000 0.471 116 L N -1.354 119.854 121.223 -0.025 0.000 2.693 116 L HA 0.292 4.632 4.340 0.000 0.000 0.235 116 L C 1.045 177.893 176.870 -0.038 0.000 1.127 116 L CA 0.164 54.984 54.840 -0.032 0.000 0.914 116 L CB 0.859 42.894 42.059 -0.041 0.000 1.193 116 L HN 0.347 nan 8.230 nan 0.000 0.502 117 G N 0.912 109.695 108.800 -0.029 0.000 2.176 117 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 117 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 117 G C -0.139 174.745 174.900 -0.027 0.000 0.986 117 G CA -0.174 44.911 45.100 -0.025 0.000 0.643 117 G HN 0.138 nan 8.290 nan 0.000 0.522 118 L N 2.252 123.452 121.223 -0.038 0.000 2.325 118 L HA 0.735 5.075 4.340 0.000 0.000 0.284 118 L C 0.695 177.574 176.870 0.015 0.000 1.089 118 L CA -0.245 54.571 54.840 -0.040 0.000 0.836 118 L CB 0.347 42.346 42.059 -0.101 0.000 1.184 118 L HN 0.233 nan 8.230 nan 0.000 0.444 119 M N 5.577 125.222 119.600 0.075 0.000 2.188 119 M HA 0.222 4.702 4.480 0.000 0.000 0.357 119 M C 1.020 177.430 176.300 0.183 0.000 1.204 119 M CA -0.497 54.844 55.300 0.069 0.000 1.095 119 M CB 1.499 34.144 32.600 0.075 0.000 1.604 119 M HN 0.587 nan 8.290 nan 0.000 0.464 120 V N -0.579 119.414 119.914 0.131 0.000 3.590 120 V HA 0.180 4.300 4.120 0.000 0.000 0.265 120 V C 0.067 176.245 176.094 0.141 0.000 1.239 120 V CA 0.664 63.132 62.300 0.280 0.000 1.117 120 V CB -1.210 30.781 31.823 0.279 0.000 0.818 120 V HN 1.026 nan 8.190 nan 0.000 0.451 121 H N -2.644 116.463 119.070 0.063 0.000 2.960 121 H HA 0.782 5.338 4.556 0.000 0.000 0.338 121 H C -1.294 174.042 175.328 0.013 0.000 1.261 121 H CA -0.970 55.083 56.048 0.008 0.000 1.136 121 H CB 1.926 31.686 29.762 -0.003 0.000 1.875 121 H HN -0.176 nan 8.280 nan 0.000 0.550 122 V N 2.508 122.505 119.914 0.138 0.000 2.361 122 V HA 0.193 4.313 4.120 0.000 0.000 0.252 122 V C 0.449 176.624 176.094 0.134 0.000 0.986 122 V CA 0.366 62.696 62.300 0.050 0.000 1.033 122 V CB -0.304 31.522 31.823 0.004 0.000 1.282 122 V HN 1.325 nan 8.190 nan 0.000 0.514 123 T N -0.952 113.769 114.554 0.279 0.000 5.221 123 T HA -0.224 4.126 4.350 0.000 0.000 0.299 123 T C 0.096 174.885 174.700 0.148 0.000 1.489 123 T CA 1.200 63.417 62.100 0.196 0.000 2.593 123 T CB -1.808 67.103 68.868 0.070 0.000 1.859 123 T HN 1.760 nan 8.240 nan 0.000 0.982 124 A N 1.251 124.150 122.820 0.132 0.000 2.409 124 A HA 0.754 5.074 4.320 0.000 0.000 0.300 124 A C 0.220 177.758 177.584 -0.076 0.000 1.273 124 A CA -0.119 51.939 52.037 0.035 0.000 0.774 124 A CB 0.366 19.360 19.000 -0.009 0.000 1.144 124 A HN 1.183 nan 8.150 nan 0.000 0.472 125 H N 0.132 119.009 119.070 -0.321 0.000 2.885 125 H HA 0.435 4.991 4.556 0.000 0.000 0.254 125 H C 0.298 175.476 175.328 -0.249 0.000 1.185 125 H CA -0.438 55.353 56.048 -0.429 0.000 1.029 125 H CB 0.222 29.490 29.762 -0.823 0.000 1.743 125 H HN 0.479 nan 8.280 nan 0.000 0.632 126 R N 1.807 122.015 120.500 -0.487 0.000 2.312 126 R HA 0.287 4.627 4.340 0.000 0.000 0.311 126 R C -0.919 174.943 176.300 -0.730 0.000 1.004 126 R CA -0.779 54.846 56.100 -0.793 0.000 0.902 126 R CB 0.677 30.574 30.300 -0.672 0.000 1.073 126 R HN 0.238 nan 8.270 nan 0.000 0.457 127 I N 4.284 124.360 120.570 -0.824 0.000 2.328 127 I HA 0.211 4.381 4.170 0.000 0.000 0.287 127 I C 0.046 175.828 176.117 -0.557 0.000 1.012 127 I CA -0.674 60.178 61.300 -0.746 0.000 1.195 127 I CB 1.063 38.686 38.000 -0.629 0.000 1.350 127 I HN 0.546 nan 8.210 nan 0.000 0.464 128 D N 8.292 128.425 120.400 -0.444 0.000 2.362 128 D HA 0.178 4.819 4.640 0.000 0.000 0.242 128 D C -2.139 174.140 176.300 -0.035 0.000 1.132 128 D CA -0.784 53.087 54.000 -0.215 0.000 0.907 128 D CB 1.000 41.738 40.800 -0.104 0.000 1.195 128 D HN 0.256 nan 8.370 nan 0.000 0.429 129 P HA 0.021 nan 4.420 nan 0.000 0.265 129 P C 0.751 178.140 177.300 0.149 0.000 1.193 129 P CA 0.287 63.430 63.100 0.071 0.000 0.765 129 P CB 0.610 32.345 31.700 0.059 0.000 0.823 130 G N 1.800 110.693 108.800 0.155 0.000 2.176 130 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 130 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 130 G C -0.005 175.022 174.900 0.212 0.000 0.979 130 G CA -0.265 44.935 45.100 0.166 0.000 0.641 130 G HN 0.644 nan 8.290 nan 0.000 0.530 131 W N 1.409 122.729 121.300 0.035 0.000 2.193 131 W HA 0.580 5.240 4.660 0.000 0.000 0.338 131 W C -0.212 176.313 176.519 0.010 0.000 1.310 131 W CA 0.724 58.055 57.345 -0.023 0.000 1.243 131 W CB 1.177 30.536 29.460 -0.169 0.000 1.165 131 W HN 0.334 nan 8.180 nan 0.000 0.566 132 S N 4.003 119.131 115.700 -0.953 0.000 2.677 132 S HA 0.728 5.198 4.470 0.000 0.000 0.283 132 S C -0.433 173.552 174.600 -1.026 0.000 1.159 132 S CA 0.328 58.090 58.200 -0.729 0.000 1.001 132 S CB 0.709 63.703 63.200 -0.342 0.000 1.032 132 S HN 1.095 nan 8.310 nan 0.000 0.487 133 G N 2.189 110.641 108.800 -0.581 0.000 2.361 133 G HA2 0.211 4.171 3.960 0.000 0.000 0.305 133 G HA3 0.211 4.171 3.960 0.000 0.000 0.305 133 G C -0.809 174.203 174.900 0.186 0.000 1.367 133 G CA -0.514 44.436 45.100 -0.250 0.000 0.951 133 G HN 0.893 nan 8.290 nan 0.000 0.615 134 C N -0.217 119.171 119.300 0.147 0.000 2.657 134 C HA 0.586 5.046 4.460 0.000 0.000 0.404 134 C C 1.030 176.155 174.990 0.225 0.000 1.291 134 C CA 0.004 59.114 59.018 0.152 0.000 2.218 134 C CB -0.403 27.367 27.740 0.049 0.000 2.687 134 C HN 0.521 nan 8.230 nan 0.000 0.634 135 I N 2.196 122.815 120.570 0.082 0.000 2.359 135 I HA 0.275 4.445 4.170 0.000 0.000 0.294 135 I C -0.108 175.933 176.117 -0.127 0.000 0.987 135 I CA -0.108 61.159 61.300 -0.054 0.000 1.225 135 I CB 1.134 39.050 38.000 -0.140 0.000 1.366 135 I HN 0.315 nan 8.210 nan 0.000 0.466 136 V N 7.535 127.339 119.914 -0.183 0.000 2.498 136 V HA 0.274 4.394 4.120 0.000 0.000 0.279 136 V C 0.158 176.092 176.094 -0.267 0.000 1.048 136 V CA -0.353 61.812 62.300 -0.225 0.000 0.967 136 V CB 1.147 32.835 31.823 -0.225 0.000 0.988 136 V HN 0.432 nan 8.190 nan 0.000 0.473 137 L N 5.053 126.068 121.223 -0.345 0.000 2.317 137 L HA 0.563 4.903 4.340 0.000 0.000 0.281 137 L C -0.304 176.293 176.870 -0.456 0.000 1.024 137 L CA -0.589 53.988 54.840 -0.438 0.000 0.810 137 L CB 1.492 43.123 42.059 -0.713 0.000 1.240 137 L HN 0.597 nan 8.230 nan 0.000 0.427 138 D N 3.968 124.211 120.400 -0.263 0.000 2.473 138 D HA 0.280 4.920 4.640 0.000 0.000 0.226 138 D C -0.520 175.786 176.300 0.010 0.000 1.089 138 D CA -0.150 53.791 54.000 -0.098 0.000 0.883 138 D CB 0.861 41.672 40.800 0.018 0.000 1.029 138 D HN 0.213 nan 8.370 nan 0.000 0.517 139 F N 1.660 121.676 119.950 0.110 0.000 2.412 139 F HA 0.215 4.742 4.527 0.000 0.000 0.348 139 F C 0.090 176.010 175.800 0.200 0.000 1.102 139 F CA -0.744 57.327 58.000 0.119 0.000 1.196 139 F CB 0.840 39.898 39.000 0.097 0.000 1.144 139 F HN 0.294 nan 8.300 nan 0.000 0.541 140 Y N 3.722 124.173 120.300 0.251 0.000 2.406 140 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 140 Y C -0.877 175.078 175.900 0.092 0.000 0.975 140 Y CA -1.363 56.824 58.100 0.144 0.000 1.056 140 Y CB 1.163 39.669 38.460 0.076 0.000 1.210 140 Y HN 0.495 nan 8.280 nan 0.000 0.448 141 N N 2.778 121.162 118.700 -0.526 0.000 2.462 141 N HA 0.109 4.849 4.740 0.000 0.000 0.242 141 N C -0.039 175.152 175.510 -0.532 0.000 1.010 141 N CA 0.252 53.073 53.050 -0.380 0.000 0.939 141 N CB 1.054 39.402 38.487 -0.232 0.000 1.127 141 N HN 0.660 nan 8.380 nan 0.000 0.509 142 S N 0.932 116.500 115.700 -0.220 0.000 2.556 142 S HA 0.261 4.731 4.470 0.000 0.000 0.216 142 S C 1.004 175.587 174.600 -0.027 0.000 0.970 142 S CA -0.304 57.874 58.200 -0.036 0.000 0.912 142 S CB 0.050 63.342 63.200 0.154 0.000 0.790 142 S HN 0.430 nan 8.310 nan 0.000 0.504 143 G N 1.206 109.970 108.800 -0.062 0.000 2.531 143 G HA2 0.464 4.424 3.960 0.000 0.000 0.281 143 G HA3 0.464 4.424 3.960 0.000 0.000 0.281 143 G C 0.415 175.294 174.900 -0.036 0.000 1.382 143 G CA -0.653 44.424 45.100 -0.039 0.000 1.045 143 G HN 0.119 nan 8.290 nan 0.000 0.533 144 K N -1.290 119.094 120.400 -0.026 0.000 2.354 144 K HA 0.299 4.619 4.320 0.000 0.000 0.194 144 K C 0.202 176.793 176.600 -0.015 0.000 1.045 144 K CA 0.083 56.361 56.287 -0.016 0.000 1.026 144 K CB 0.229 32.723 32.500 -0.010 0.000 0.866 144 K HN 0.170 nan 8.250 nan 0.000 0.530 145 L N 1.617 122.824 121.223 -0.028 0.000 2.342 145 L HA 0.374 4.714 4.340 0.000 0.000 0.271 145 L C -2.506 174.330 176.870 -0.057 0.000 1.008 145 L CA -2.188 52.634 54.840 -0.030 0.000 0.818 145 L CB 1.783 43.825 42.059 -0.029 0.000 1.296 145 L HN -0.193 nan 8.230 nan 0.000 0.427 146 P HA 0.160 nan 4.420 nan 0.000 0.269 146 P C -1.228 175.999 177.300 -0.122 0.000 1.209 146 P CA 0.071 63.057 63.100 -0.190 0.000 0.776 146 P CB 0.383 31.878 31.700 -0.342 0.000 0.876 147 L N 1.670 122.812 121.223 -0.134 0.000 2.333 147 L HA 0.611 4.951 4.340 0.000 0.000 0.280 147 L C 0.283 177.082 176.870 -0.118 0.000 1.004 147 L CA -1.110 53.667 54.840 -0.105 0.000 0.820 147 L CB 1.806 43.788 42.059 -0.128 0.000 1.247 147 L HN 0.301 nan 8.230 nan 0.000 0.416 148 A N 5.652 128.405 122.820 -0.111 0.000 2.310 148 A HA 0.610 4.931 4.320 0.000 0.000 0.300 148 A C -0.326 177.128 177.584 -0.217 0.000 1.269 148 A CA -0.299 51.580 52.037 -0.264 0.000 0.909 148 A CB -0.079 18.804 19.000 -0.194 0.000 1.144 148 A HN 0.666 nan 8.150 nan 0.000 0.540 149 L N 3.548 124.635 121.223 -0.227 0.000 2.282 149 L HA 0.517 4.857 4.340 0.000 0.000 0.288 149 L C 0.406 177.225 176.870 -0.086 0.000 1.033 149 L CA -0.297 54.470 54.840 -0.123 0.000 0.807 149 L CB 1.195 43.206 42.059 -0.080 0.000 1.209 149 L HN 0.712 nan 8.230 nan 0.000 0.423 150 R N 3.219 123.706 120.500 -0.021 0.000 2.562 150 R HA 0.453 4.793 4.340 0.000 0.000 0.298 150 R C -2.526 173.832 176.300 0.097 0.000 0.961 150 R CA -2.006 54.106 56.100 0.020 0.000 0.881 150 R CB 1.747 32.042 30.300 -0.009 0.000 1.159 150 R HN 0.287 nan 8.270 nan 0.000 0.450 151 P HA -0.064 nan 4.420 nan 0.000 0.265 151 P C 0.642 177.989 177.300 0.078 0.000 1.187 151 P CA 1.115 64.297 63.100 0.136 0.000 0.766 151 P CB 0.584 32.365 31.700 0.134 0.000 0.820 152 G N 1.730 110.569 108.800 0.066 0.000 2.217 152 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 152 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 152 G C 0.230 175.156 174.900 0.043 0.000 0.990 152 G CA 0.267 45.395 45.100 0.046 0.000 0.627 152 G HN 0.672 nan 8.290 nan 0.000 0.522 153 M N 0.801 120.429 119.600 0.047 0.000 2.240 153 M HA 0.675 5.155 4.480 0.000 0.000 0.333 153 M C 0.468 176.793 176.300 0.042 0.000 1.110 153 M CA -0.308 55.013 55.300 0.035 0.000 1.173 153 M CB 0.564 33.179 32.600 0.023 0.000 1.458 153 M HN 0.020 nan 8.290 nan 0.000 0.458 154 L N 3.157 124.399 121.223 0.033 0.000 2.477 154 L HA 0.100 4.440 4.340 0.000 0.000 0.272 154 L C 0.605 177.501 176.870 0.043 0.000 1.157 154 L CA -0.039 54.823 54.840 0.037 0.000 0.889 154 L CB 0.471 42.548 42.059 0.029 0.000 1.158 154 L HN 0.836 nan 8.230 nan 0.000 0.473 155 I N 1.369 121.977 120.570 0.064 0.000 4.323 155 I HA 0.412 4.582 4.170 0.000 0.000 0.328 155 I C 0.747 176.924 176.117 0.099 0.000 1.310 155 I CA 0.330 61.686 61.300 0.093 0.000 1.186 155 I CB 0.730 38.829 38.000 0.165 0.000 1.130 155 I HN 0.629 nan 8.210 nan 0.000 0.411 156 G N 0.072 108.917 108.800 0.074 0.000 2.428 156 G HA2 0.701 4.661 3.960 0.000 0.000 0.305 156 G HA3 0.701 4.661 3.960 0.000 0.000 0.305 156 G C -1.908 173.018 174.900 0.043 0.000 1.260 156 G CA -0.043 45.097 45.100 0.067 0.000 0.853 156 G HN 0.347 nan 8.290 nan 0.000 0.480 157 A N -0.782 122.057 122.820 0.032 0.000 2.520 157 A HA 0.796 5.116 4.320 0.000 0.000 0.298 157 A C -1.325 176.237 177.584 -0.037 0.000 1.051 157 A CA -0.473 51.568 52.037 0.008 0.000 0.690 157 A CB 1.356 20.363 19.000 0.011 0.000 1.281 157 A HN 0.908 nan 8.150 nan 0.000 0.402 158 L N 2.088 123.256 121.223 -0.091 0.000 2.322 158 L HA 0.670 5.010 4.340 0.000 0.000 0.281 158 L C 0.509 177.130 176.870 -0.414 0.000 1.014 158 L CA -0.527 54.144 54.840 -0.282 0.000 0.815 158 L CB 2.117 43.973 42.059 -0.339 0.000 1.247 158 L HN 0.882 nan 8.230 nan 0.000 0.421 159 S N 1.392 116.799 115.700 -0.488 0.000 2.648 159 S HA 0.815 5.285 4.470 0.000 0.000 0.305 159 S C -0.918 173.219 174.600 -0.773 0.000 1.094 159 S CA -0.677 57.258 58.200 -0.441 0.000 0.983 159 S CB 1.736 64.870 63.200 -0.111 0.000 1.101 159 S HN 0.290 nan 8.310 nan 0.000 0.514 160 F N -0.043 119.902 119.950 -0.007 0.000 2.556 160 F HA 0.581 5.109 4.527 0.000 0.000 0.314 160 F C 0.066 175.819 175.800 -0.079 0.000 1.106 160 F CA -0.554 57.390 58.000 -0.093 0.000 0.911 160 F CB 2.195 41.055 39.000 -0.234 0.000 1.190 160 F HN 0.739 nan 8.300 nan 0.000 0.448 161 E N 4.204 124.479 120.200 0.125 0.000 2.216 161 E HA 0.432 4.782 4.350 0.000 0.000 0.260 161 E C -2.782 173.838 176.600 0.032 0.000 0.880 161 E CA -2.598 53.863 56.400 0.102 0.000 0.765 161 E CB 2.068 31.923 29.700 0.259 0.000 1.174 161 E HN 0.164 nan 8.360 nan 0.000 0.417 162 P HA 0.009 nan 4.420 nan 0.000 0.268 162 P C -0.588 176.757 177.300 0.077 0.000 1.204 162 P CA 0.265 63.387 63.100 0.035 0.000 0.768 162 P CB 0.509 32.257 31.700 0.081 0.000 0.842 163 L N 1.638 122.914 121.223 0.089 0.000 2.468 163 L HA 0.169 4.509 4.340 0.000 0.000 0.254 163 L C 1.899 178.818 176.870 0.082 0.000 1.171 163 L CA -0.155 54.734 54.840 0.082 0.000 0.809 163 L CB 0.418 42.521 42.059 0.074 0.000 1.155 163 L HN 0.415 nan 8.230 nan 0.000 0.473 164 S N -0.752 114.989 115.700 0.068 0.000 2.442 164 S HA 0.048 4.518 4.470 0.000 0.000 0.236 164 S C 0.649 175.284 174.600 0.059 0.000 1.007 164 S CA 0.492 58.728 58.200 0.060 0.000 0.965 164 S CB -0.264 62.966 63.200 0.049 0.000 0.773 164 S HN 0.892 nan 8.310 nan 0.000 0.504 165 G N 0.655 109.492 108.800 0.062 0.000 2.550 165 G HA2 0.540 4.500 3.960 0.000 0.000 0.293 165 G HA3 0.540 4.500 3.960 0.000 0.000 0.293 165 G C -3.494 171.444 174.900 0.063 0.000 1.402 165 G CA -1.189 43.946 45.100 0.058 0.000 0.784 165 G HN 0.073 nan 8.290 nan 0.000 0.482 166 P HA 0.421 nan 4.420 nan 0.000 0.271 166 P C 0.160 177.490 177.300 0.050 0.000 1.216 166 P CA 0.153 63.288 63.100 0.058 0.000 0.771 166 P CB 1.139 32.867 31.700 0.046 0.000 0.864 167 A N 3.475 126.327 122.820 0.054 0.000 2.511 167 A HA 0.115 4.435 4.320 0.000 0.000 0.242 167 A C 1.524 179.132 177.584 0.040 0.000 1.069 167 A CA -0.275 51.791 52.037 0.048 0.000 0.763 167 A CB -0.179 18.854 19.000 0.055 0.000 1.001 167 A HN 0.411 nan 8.150 nan 0.000 0.498 168 V N 2.937 122.871 119.914 0.033 0.000 2.591 168 V HA -0.041 4.079 4.120 0.000 0.000 0.249 168 V C 1.406 177.513 176.094 0.022 0.000 1.053 168 V CA 1.587 63.902 62.300 0.024 0.000 1.068 168 V CB -0.583 31.252 31.823 0.020 0.000 0.689 168 V HN 0.782 nan 8.190 nan 0.000 0.462 169 R N 0.908 121.424 120.500 0.028 0.000 2.724 169 R HA 0.289 4.629 4.340 0.000 0.000 0.284 169 R C -2.533 173.794 176.300 0.044 0.000 1.481 169 R CA -1.348 54.766 56.100 0.023 0.000 1.652 169 R CB 0.926 31.236 30.300 0.016 0.000 1.175 169 R HN 0.368 nan 8.270 nan 0.000 0.613 170 P HA -0.045 nan 4.420 nan 0.000 0.274 170 P C 0.190 177.560 177.300 0.118 0.000 1.256 170 P CA -0.354 62.805 63.100 0.098 0.000 0.795 170 P CB 0.857 32.610 31.700 0.088 0.000 1.038 171 Y N 1.752 122.089 120.300 0.061 0.000 2.181 171 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 171 Y C 2.288 178.216 175.900 0.047 0.000 1.146 171 Y CA 2.506 60.657 58.100 0.084 0.000 1.164 171 Y CB -0.546 38.023 38.460 0.182 0.000 0.982 171 Y HN 0.390 nan 8.280 nan 0.000 0.515 172 N N 0.216 118.987 118.700 0.118 0.000 2.364 172 N HA -0.168 4.572 4.740 0.000 0.000 0.183 172 N C 1.377 176.859 175.510 -0.047 0.000 1.022 172 N CA 1.352 54.410 53.050 0.013 0.000 0.883 172 N CB -0.516 37.982 38.487 0.019 0.000 0.965 172 N HN 0.409 nan 8.380 nan 0.000 0.438 173 R N -0.297 120.179 120.500 -0.040 0.000 2.334 173 R HA 0.227 4.567 4.340 0.000 0.000 0.212 173 R C 0.180 176.433 176.300 -0.078 0.000 0.897 173 R CA -0.281 55.790 56.100 -0.049 0.000 1.056 173 R CB 0.491 30.778 30.300 -0.021 0.000 1.046 173 R HN 0.119 nan 8.270 nan 0.000 0.513 174 R N 1.559 121.982 120.500 -0.128 0.000 2.267 174 R HA -0.013 4.327 4.340 0.000 0.000 0.319 174 R C 0.954 177.155 176.300 -0.165 0.000 1.067 174 R CA -0.046 55.968 56.100 -0.145 0.000 0.936 174 R CB 0.854 31.036 30.300 -0.196 0.000 1.006 174 R HN 0.303 nan 8.270 nan 0.000 0.452 175 E N 1.809 121.942 120.200 -0.111 0.000 2.110 175 E HA -0.221 4.129 4.350 0.000 0.000 0.193 175 E C 0.429 176.961 176.600 -0.113 0.000 0.988 175 E CA 1.534 57.875 56.400 -0.099 0.000 0.804 175 E CB 0.038 29.697 29.700 -0.067 0.000 0.745 175 E HN 0.594 nan 8.360 nan 0.000 0.458 176 D N 1.107 121.438 120.400 -0.114 0.000 2.358 176 D HA 0.156 4.796 4.640 0.000 0.000 0.224 176 D C 0.045 176.252 176.300 -0.154 0.000 1.123 176 D CA -0.072 53.862 54.000 -0.111 0.000 0.833 176 D CB -0.049 40.708 40.800 -0.072 0.000 0.946 176 D HN 0.288 nan 8.370 nan 0.000 0.505 177 A N 0.787 123.454 122.820 -0.255 0.000 2.488 177 A HA 0.144 4.464 4.320 0.000 0.000 0.249 177 A C 1.109 178.544 177.584 -0.248 0.000 1.083 177 A CA -0.248 51.547 52.037 -0.403 0.000 0.768 177 A CB 0.458 18.871 19.000 -0.978 0.000 1.017 177 A HN 0.131 nan 8.150 nan 0.000 0.496 178 K N 1.120 121.413 120.400 -0.178 0.000 2.262 178 K HA 0.046 4.366 4.320 0.000 0.000 0.200 178 K C -0.221 176.155 176.600 -0.373 0.000 1.049 178 K CA 1.252 57.294 56.287 -0.408 0.000 0.979 178 K CB 0.150 32.149 32.500 -0.834 0.000 0.773 178 K HN 0.829 nan 8.250 nan 0.000 0.474 179 Y N 0.774 121.288 120.300 0.356 0.000 2.696 179 Y HA 0.253 4.803 4.550 0.000 0.000 0.260 179 Y C -0.314 175.801 175.900 0.359 0.000 1.165 179 Y CA -0.841 57.485 58.100 0.376 0.000 1.189 179 Y CB 0.446 39.168 38.460 0.438 0.000 1.180 179 Y HN -0.259 nan 8.280 nan 0.000 0.538 180 R N 1.643 122.345 120.500 0.336 0.000 2.502 180 R HA -0.047 4.293 4.340 0.000 0.000 0.292 180 R C 0.078 176.339 176.300 -0.066 0.000 0.998 180 R CA 0.557 56.704 56.100 0.079 0.000 1.056 180 R CB -0.307 29.990 30.300 -0.005 0.000 0.939 180 R HN 0.551 nan 8.270 nan 0.000 0.411 181 N N 1.266 119.815 118.700 -0.252 0.000 2.727 181 N HA -0.248 4.492 4.740 0.000 0.000 0.251 181 N C -0.513 174.944 175.510 -0.089 0.000 1.040 181 N CA 0.432 53.362 53.050 -0.200 0.000 0.712 181 N CB -0.612 37.800 38.487 -0.125 0.000 0.912 181 N HN 0.664 nan 8.380 nan 0.000 0.545 182 Q N 0.572 120.341 119.800 -0.052 0.000 2.314 182 Q HA 0.134 4.474 4.340 0.000 0.000 0.258 182 Q C 0.365 176.386 176.000 0.036 0.000 0.954 182 Q CA 0.096 55.946 55.803 0.078 0.000 0.890 182 Q CB 1.022 29.910 28.738 0.251 0.000 1.210 182 Q HN 0.478 nan 8.270 nan 0.000 0.410 183 Q N 2.132 121.947 119.800 0.025 0.000 2.471 183 Q HA 0.275 4.615 4.340 0.000 0.000 0.259 183 Q C 0.326 176.318 176.000 -0.014 0.000 0.850 183 Q CA 0.487 56.291 55.803 0.001 0.000 0.981 183 Q CB 1.188 29.920 28.738 -0.010 0.000 1.180 183 Q HN 0.840 nan 8.270 nan 0.000 0.571 184 G N -0.097 108.693 108.800 -0.017 0.000 2.857 184 G HA2 0.548 4.508 3.960 0.000 0.000 0.217 184 G HA3 0.548 4.508 3.960 0.000 0.000 0.217 184 G C -0.869 173.986 174.900 -0.074 0.000 1.357 184 G CA -0.236 44.835 45.100 -0.049 0.000 1.033 184 G HN 0.187 nan 8.290 nan 0.000 0.571 185 A N 0.114 122.870 122.820 -0.105 0.000 2.990 185 A HA 0.500 4.820 4.320 0.000 0.000 0.282 185 A C 0.111 177.648 177.584 -0.077 0.000 1.688 185 A CA -0.229 51.729 52.037 -0.132 0.000 1.391 185 A CB -0.792 18.104 19.000 -0.174 0.000 1.112 185 A HN 0.447 nan 8.150 nan 0.000 0.588 186 V N 2.295 122.182 119.914 -0.045 0.000 2.508 186 V HA 0.343 4.463 4.120 0.000 0.000 0.281 186 V C 1.150 177.251 176.094 0.012 0.000 1.041 186 V CA 0.154 62.464 62.300 0.016 0.000 1.016 186 V CB 0.551 32.431 31.823 0.096 0.000 0.984 186 V HN 0.900 nan 8.190 nan 0.000 0.478 187 A N 4.371 127.211 122.820 0.033 0.000 2.327 187 A HA 0.420 4.740 4.320 0.000 0.000 0.255 187 A C 0.813 178.485 177.584 0.146 0.000 1.099 187 A CA 0.052 52.116 52.037 0.044 0.000 0.801 187 A CB 0.229 19.239 19.000 0.016 0.000 1.062 187 A HN 0.898 nan 8.150 nan 0.000 0.496 188 S N -0.827 114.965 115.700 0.154 0.000 2.546 188 S HA 0.096 4.567 4.470 0.000 0.000 0.290 188 S C 0.688 175.416 174.600 0.214 0.000 1.290 188 S CA 0.028 58.360 58.200 0.221 0.000 1.069 188 S CB -0.118 63.188 63.200 0.175 0.000 0.846 188 S HN 0.531 nan 8.310 nan 0.000 0.495 189 R N 3.780 124.440 120.500 0.266 0.000 2.791 189 R HA 0.244 4.584 4.340 0.000 0.000 0.357 189 R C 1.061 177.381 176.300 0.034 0.000 1.173 189 R CA -0.274 55.869 56.100 0.071 0.000 1.060 189 R CB -0.137 30.101 30.300 -0.104 0.000 1.406 189 R HN 0.643 nan 8.270 nan 0.000 0.580 190 I N 2.435 123.058 120.570 0.087 0.000 2.423 190 I HA -0.290 3.880 4.170 0.000 0.000 0.254 190 I C 1.705 177.838 176.117 0.026 0.000 1.151 190 I CA 1.657 62.994 61.300 0.062 0.000 1.421 190 I CB -0.023 38.023 38.000 0.076 0.000 1.079 190 I HN 0.275 nan 8.210 nan 0.000 0.431 191 D N 0.057 120.468 120.400 0.017 0.000 2.263 191 D HA -0.225 4.415 4.640 0.000 0.000 0.208 191 D C 1.456 177.749 176.300 -0.012 0.000 0.971 191 D CA 0.943 54.944 54.000 0.001 0.000 0.867 191 D CB -0.530 40.270 40.800 -0.001 0.000 0.929 191 D HN 0.330 nan 8.370 nan 0.000 0.492 192 K N 0.410 120.795 120.400 -0.026 0.000 2.418 192 K HA 0.040 4.360 4.320 0.000 0.000 0.195 192 K C 0.378 176.957 176.600 -0.035 0.000 1.035 192 K CA -0.084 56.177 56.287 -0.043 0.000 1.003 192 K CB -0.100 32.351 32.500 -0.081 0.000 0.793 192 K HN 0.178 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.389 120.400 -0.018 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 193 D CB 0.000 40.806 40.800 0.009 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683