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 1is8_1_H DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.006 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.185 nan 4.420 nan 0.000 0.271 49 P C -0.622 176.688 177.300 0.018 0.000 1.218 49 P CA -0.499 62.614 63.100 0.022 0.000 0.780 49 P CB 0.799 32.507 31.700 0.014 0.000 0.901 50 R N 1.180 121.699 120.500 0.032 0.000 2.698 50 R HA 0.232 4.572 4.340 -0.000 0.000 0.266 50 R C 0.299 176.611 176.300 0.020 0.000 1.026 50 R CA 0.217 56.331 56.100 0.024 0.000 1.102 50 R CB 0.282 30.612 30.300 0.049 0.000 0.978 50 R HN 0.762 nan 8.270 nan 0.000 0.436 51 S N 1.413 117.122 115.700 0.014 0.000 2.638 51 S HA 0.231 4.701 4.470 -0.000 0.000 0.302 51 S C 0.456 175.066 174.600 0.016 0.000 1.096 51 S CA -1.044 57.164 58.200 0.012 0.000 0.953 51 S CB 1.856 65.060 63.200 0.008 0.000 1.107 51 S HN 0.629 nan 8.310 nan 0.000 0.503 52 E N 0.964 121.174 120.200 0.015 0.000 2.209 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 52 E C 1.648 178.260 176.600 0.020 0.000 0.993 52 E CA 1.276 57.688 56.400 0.020 0.000 0.819 52 E CB -0.189 29.521 29.700 0.017 0.000 0.745 52 E HN 0.890 nan 8.360 nan 0.000 0.477 53 E N 0.704 120.914 120.200 0.016 0.000 2.047 53 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 53 E C 1.276 177.887 176.600 0.017 0.000 0.987 53 E CA 1.241 57.650 56.400 0.015 0.000 0.799 53 E CB 0.126 29.832 29.700 0.010 0.000 0.752 53 E HN 0.090 nan 8.360 nan 0.000 0.449 54 D N 0.708 121.117 120.400 0.014 0.000 2.133 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 54 D C 1.680 177.993 176.300 0.021 0.000 0.997 54 D CA 0.990 54.997 54.000 0.012 0.000 0.840 54 D CB -0.524 40.280 40.800 0.007 0.000 0.947 54 D HN 0.209 nan 8.370 nan 0.000 0.452 55 N N 0.951 119.668 118.700 0.028 0.000 2.058 55 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 55 N C 1.675 177.213 175.510 0.046 0.000 1.037 55 N CA 0.891 53.965 53.050 0.039 0.000 0.848 55 N CB -0.337 38.176 38.487 0.044 0.000 1.021 55 N HN 0.451 nan 8.380 nan 0.000 0.422 56 E N 0.677 120.903 120.200 0.042 0.000 2.077 56 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 56 E C 1.969 178.598 176.600 0.050 0.000 0.989 56 E CA 0.687 57.117 56.400 0.049 0.000 0.800 56 E CB -0.182 29.540 29.700 0.037 0.000 0.746 56 E HN 0.334 nan 8.360 nan 0.000 0.452 57 L N 0.943 122.187 121.223 0.036 0.000 2.291 57 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 57 L C 1.807 178.695 176.870 0.030 0.000 1.120 57 L CA 0.543 55.402 54.840 0.031 0.000 0.799 57 L CB -0.247 41.823 42.059 0.019 0.000 0.925 57 L HN 0.128 nan 8.230 nan 0.000 0.446 58 N N -0.394 118.324 118.700 0.030 0.000 2.322 58 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 58 N C 1.768 177.296 175.510 0.029 0.000 1.088 58 N CA 0.179 53.241 53.050 0.020 0.000 0.885 58 N CB 0.489 38.982 38.487 0.009 0.000 1.013 58 N HN 0.138 nan 8.380 nan 0.000 0.472 59 L N 2.660 123.919 121.223 0.059 0.000 2.021 59 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 59 L C -0.914 175.988 176.870 0.054 0.000 1.074 59 L CA 2.263 57.154 54.840 0.085 0.000 0.760 59 L CB -1.306 40.846 42.059 0.156 0.000 0.889 59 L HN 0.012 nan 8.230 nan 0.000 0.433 60 P HA -0.110 nan 4.420 nan 0.000 0.216 60 P C 1.156 178.434 177.300 -0.037 0.000 1.150 60 P CA 1.434 64.575 63.100 0.068 0.000 0.837 60 P CB -0.149 31.622 31.700 0.117 0.000 0.786 61 N N -0.702 117.982 118.700 -0.027 0.000 2.142 61 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 61 N C 1.790 177.237 175.510 -0.104 0.000 1.023 61 N CA 1.123 54.139 53.050 -0.058 0.000 0.852 61 N CB -0.759 37.704 38.487 -0.041 0.000 0.998 61 N HN 0.188 nan 8.380 nan 0.000 0.424 62 L N 1.149 122.320 121.223 -0.088 0.000 1.994 62 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 62 L C 2.630 179.425 176.870 -0.124 0.000 1.071 62 L CA 1.237 56.016 54.840 -0.101 0.000 0.745 62 L CB -0.657 41.411 42.059 0.016 0.000 0.892 62 L HN 0.097 nan 8.230 nan 0.000 0.431 63 A N 0.114 122.806 122.820 -0.213 0.000 1.903 63 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 63 A C 2.510 179.872 177.584 -0.370 0.000 1.191 63 A CA 2.265 54.010 52.037 -0.488 0.000 0.638 63 A CB -0.923 17.363 19.000 -1.191 0.000 0.823 63 A HN 0.461 nan 8.150 nan 0.000 0.451 64 A N -0.370 122.286 122.820 -0.274 0.000 1.877 64 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 64 A C 2.551 180.041 177.584 -0.157 0.000 1.186 64 A CA 2.372 54.300 52.037 -0.182 0.000 0.620 64 A CB -1.131 17.799 19.000 -0.116 0.000 0.822 64 A HN 1.191 nan 8.150 nan 0.000 0.443 65 A N -1.493 121.209 122.820 -0.196 0.000 1.902 65 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 65 A C 2.121 179.555 177.584 -0.250 0.000 1.181 65 A CA 1.583 53.474 52.037 -0.243 0.000 0.623 65 A CB -0.872 17.921 19.000 -0.344 0.000 0.818 65 A HN 0.641 nan 8.150 nan 0.000 0.443 66 Y N -0.531 119.697 120.300 -0.120 0.000 2.242 66 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 66 Y C 3.181 179.020 175.900 -0.101 0.000 1.137 66 Y CA 1.283 59.321 58.100 -0.105 0.000 1.181 66 Y CB -0.086 38.296 38.460 -0.130 0.000 0.989 66 Y HN 0.387 nan 8.280 nan 0.000 0.527 67 S N -0.939 114.759 115.700 -0.003 0.000 2.382 67 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 67 S C 2.349 176.942 174.600 -0.012 0.000 1.027 67 S CA 1.385 59.568 58.200 -0.028 0.000 0.991 67 S CB -0.556 62.594 63.200 -0.083 0.000 0.823 67 S HN 0.465 nan 8.310 nan 0.000 0.469 68 S N 0.701 116.381 115.700 -0.033 0.000 2.368 68 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 68 S C 1.808 176.403 174.600 -0.009 0.000 1.029 68 S CA 1.261 59.444 58.200 -0.027 0.000 0.988 68 S CB -0.545 62.625 63.200 -0.050 0.000 0.838 68 S HN 0.602 nan 8.310 nan 0.000 0.462 69 I N 1.036 121.605 120.570 -0.002 0.000 2.163 69 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 69 I C 2.233 178.377 176.117 0.045 0.000 1.085 69 I CA 0.762 62.079 61.300 0.029 0.000 1.347 69 I CB -0.395 37.647 38.000 0.069 0.000 1.044 69 I HN 0.300 nan 8.210 nan 0.000 0.408 70 L N 0.665 121.920 121.223 0.053 0.000 2.013 70 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 70 L C 2.632 179.520 176.870 0.029 0.000 1.073 70 L CA 1.896 56.762 54.840 0.043 0.000 0.753 70 L CB -0.910 41.172 42.059 0.038 0.000 0.890 70 L HN 0.161 nan 8.230 nan 0.000 0.432 71 R N -1.420 119.093 120.500 0.021 0.000 2.066 71 R HA -0.089 4.250 4.340 -0.000 0.000 0.232 71 R C 2.189 178.498 176.300 0.015 0.000 1.131 71 R CA 1.492 57.601 56.100 0.016 0.000 0.955 71 R CB -0.541 29.765 30.300 0.010 0.000 0.851 71 R HN 0.293 nan 8.270 nan 0.000 0.432 72 S N 1.169 116.877 115.700 0.014 0.000 2.465 72 S HA -0.050 4.420 4.470 -0.000 0.000 0.241 72 S C 1.766 176.378 174.600 0.019 0.000 1.000 72 S CA 0.871 59.079 58.200 0.013 0.000 0.964 72 S CB -0.088 63.118 63.200 0.010 0.000 0.763 72 S HN 0.246 nan 8.310 nan 0.000 0.512 73 L N 0.037 121.275 121.223 0.024 0.000 2.446 73 L HA 0.223 4.563 4.340 -0.000 0.000 0.219 73 L C 1.778 178.662 176.870 0.022 0.000 1.116 73 L CA 0.546 55.402 54.840 0.027 0.000 0.844 73 L CB -0.256 41.823 42.059 0.034 0.000 0.970 73 L HN 0.508 nan 8.230 nan 0.000 0.457 74 G N -0.582 108.229 108.800 0.020 0.000 2.168 74 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.197 74 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.197 74 G C 0.140 175.051 174.900 0.018 0.000 0.997 74 G CA -0.452 44.658 45.100 0.017 0.000 0.658 74 G HN 0.199 nan 8.290 nan 0.000 0.513 75 E N 0.286 120.498 120.200 0.020 0.000 2.280 75 E HA 0.429 4.779 4.350 -0.000 0.000 0.261 75 E C -0.901 175.711 176.600 0.020 0.000 1.088 75 E CA -0.500 55.912 56.400 0.020 0.000 0.915 75 E CB 1.197 30.911 29.700 0.023 0.000 1.141 75 E HN 0.146 nan 8.360 nan 0.000 0.433 76 D N 1.311 121.723 120.400 0.020 0.000 2.473 76 D HA 0.223 4.862 4.640 -0.000 0.000 0.226 76 D C -2.066 174.250 176.300 0.026 0.000 1.089 76 D CA -2.327 51.686 54.000 0.022 0.000 0.883 76 D CB 1.154 41.966 40.800 0.020 0.000 1.029 76 D HN -0.082 nan 8.370 nan 0.000 0.517 77 P HA -0.117 nan 4.420 nan 0.000 0.227 77 P C 0.771 178.098 177.300 0.046 0.000 1.145 77 P CA 0.833 63.955 63.100 0.036 0.000 0.769 77 P CB 0.403 32.123 31.700 0.033 0.000 0.769 78 Q N -1.396 118.426 119.800 0.038 0.000 2.376 78 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 78 Q C 0.556 176.576 176.000 0.033 0.000 0.921 78 Q CA 0.289 56.115 55.803 0.039 0.000 0.911 78 Q CB -0.207 28.549 28.738 0.032 0.000 1.032 78 Q HN 0.246 nan 8.270 nan 0.000 0.510 79 R N 0.904 121.421 120.500 0.029 0.000 2.619 79 R HA -0.109 4.231 4.340 -0.000 0.000 0.268 79 R C 0.993 177.308 176.300 0.026 0.000 0.990 79 R CA 0.315 56.429 56.100 0.024 0.000 1.092 79 R CB 0.186 30.499 30.300 0.021 0.000 0.935 79 R HN 0.387 nan 8.270 nan 0.000 0.415 80 Q N 1.354 121.166 119.800 0.020 0.000 2.152 80 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 80 Q C 2.062 178.075 176.000 0.021 0.000 0.985 80 Q CA 1.824 57.638 55.803 0.019 0.000 0.863 80 Q CB -0.149 28.596 28.738 0.012 0.000 0.904 80 Q HN 0.915 nan 8.270 nan 0.000 0.422 81 G N -0.195 108.616 108.800 0.018 0.000 2.534 81 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 81 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 81 G C 1.107 176.020 174.900 0.022 0.000 1.128 81 G CA 0.315 45.425 45.100 0.016 0.000 0.784 81 G HN 0.132 nan 8.290 nan 0.000 0.542 82 L N -0.183 121.058 121.223 0.030 0.000 2.701 82 L HA 0.445 4.785 4.340 -0.000 0.000 0.238 82 L C 2.429 179.336 176.870 0.063 0.000 1.106 82 L CA 0.208 55.070 54.840 0.037 0.000 0.898 82 L CB -0.153 41.925 42.059 0.032 0.000 1.188 82 L HN 0.092 nan 8.230 nan 0.000 0.508 83 L N -0.248 121.017 121.223 0.070 0.000 1.991 83 L HA -0.319 4.021 4.340 -0.000 0.000 0.221 83 L C 1.781 178.760 176.870 0.181 0.000 1.079 83 L CA 1.683 56.588 54.840 0.108 0.000 0.778 83 L CB -0.407 41.699 42.059 0.077 0.000 0.893 83 L HN 0.175 nan 8.230 nan 0.000 0.437 84 K N -1.010 119.480 120.400 0.150 0.000 2.487 84 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 84 K C 1.755 178.478 176.600 0.205 0.000 1.027 84 K CA 0.342 56.761 56.287 0.220 0.000 1.054 84 K CB -0.043 32.524 32.500 0.111 0.000 0.824 84 K HN 0.182 nan 8.250 nan 0.000 0.510 85 T N 1.337 115.958 114.554 0.111 0.000 2.720 85 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 85 T C -1.021 173.664 174.700 -0.026 0.000 1.037 85 T CA 1.140 63.256 62.100 0.026 0.000 1.144 85 T CB -0.715 68.152 68.868 -0.000 0.000 0.864 85 T HN 0.129 nan 8.240 nan 0.000 0.444 86 P HA -0.087 nan 4.420 nan 0.000 0.218 86 P C 1.145 178.270 177.300 -0.292 0.000 1.148 86 P CA 0.920 63.901 63.100 -0.199 0.000 0.822 86 P CB -0.071 31.392 31.700 -0.395 0.000 0.784 87 W N -0.626 120.674 121.300 -0.001 0.000 2.494 87 W HA 0.107 4.767 4.660 -0.000 0.000 0.286 87 W C 2.254 178.740 176.519 -0.056 0.000 1.218 87 W CA 0.709 58.048 57.345 -0.010 0.000 1.313 87 W CB -0.690 28.764 29.460 -0.010 0.000 1.105 87 W HN -0.028 nan 8.180 nan 0.000 0.561 88 R N 0.313 120.882 120.500 0.115 0.000 2.092 88 R HA -0.078 4.261 4.340 -0.000 0.000 0.231 88 R C 2.394 178.614 176.300 -0.133 0.000 1.119 88 R CA 1.509 57.605 56.100 -0.007 0.000 0.970 88 R CB -0.624 29.667 30.300 -0.015 0.000 0.864 88 R HN -0.014 nan 8.270 nan 0.000 0.440 89 A N 1.216 123.894 122.820 -0.237 0.000 1.873 89 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 89 A C 2.364 179.687 177.584 -0.435 0.000 1.186 89 A CA 1.532 53.269 52.037 -0.499 0.000 0.616 89 A CB -0.614 17.817 19.000 -0.948 0.000 0.823 89 A HN 0.371 nan 8.150 nan 0.000 0.442 90 A N -0.869 121.828 122.820 -0.206 0.000 1.902 90 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 90 A C 2.310 179.890 177.584 -0.005 0.000 1.181 90 A CA 2.349 54.416 52.037 0.050 0.000 0.623 90 A CB -1.303 17.735 19.000 0.064 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 T N 0.335 114.871 114.554 -0.030 0.000 2.746 91 T HA -0.011 4.338 4.350 -0.000 0.000 0.267 91 T C 2.243 176.860 174.700 -0.138 0.000 1.039 91 T CA 1.587 63.667 62.100 -0.033 0.000 1.142 91 T CB -0.494 68.365 68.868 -0.014 0.000 0.866 91 T HN 0.602 nan 8.240 nan 0.000 0.444 92 A N 1.480 124.136 122.820 -0.273 0.000 1.883 92 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 92 A C 2.252 179.316 177.584 -0.867 0.000 1.186 92 A CA 2.008 53.686 52.037 -0.598 0.000 0.624 92 A CB -0.708 17.969 19.000 -0.537 0.000 0.822 92 A HN 0.417 nan 8.150 nan 0.000 0.444 93 M N -0.152 119.201 119.600 -0.412 0.000 2.279 93 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 93 M C 1.980 178.267 176.300 -0.021 0.000 1.062 93 M CA 1.641 56.862 55.300 -0.132 0.000 1.099 93 M CB -0.542 32.141 32.600 0.138 0.000 1.394 93 M HN 0.531 nan 8.290 nan 0.000 0.426 94 Q N -1.676 118.109 119.800 -0.025 0.000 2.137 94 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 94 Q C 1.967 177.992 176.000 0.042 0.000 0.960 94 Q CA 1.442 57.272 55.803 0.044 0.000 0.847 94 Q CB -0.326 28.444 28.738 0.053 0.000 0.915 94 Q HN 0.581 nan 8.270 nan 0.000 0.448 95 F N 0.594 120.450 119.950 -0.156 0.000 2.102 95 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 95 F C 1.623 177.454 175.800 0.052 0.000 1.105 95 F CA 1.391 59.330 58.000 -0.101 0.000 1.239 95 F CB -0.231 38.651 39.000 -0.197 0.000 0.991 95 F HN -0.018 nan 8.300 nan 0.000 0.474 96 F N -0.165 119.845 119.950 0.099 0.000 2.333 96 F HA -0.170 4.356 4.527 -0.000 0.000 0.300 96 F C 1.977 177.722 175.800 -0.091 0.000 1.083 96 F CA 0.906 58.907 58.000 0.001 0.000 1.395 96 F CB -0.575 38.474 39.000 0.080 0.000 1.056 96 F HN 0.085 nan 8.300 nan 0.000 0.529 97 T N -2.741 111.883 114.554 0.116 0.000 3.174 97 T HA 0.078 4.428 4.350 -0.000 0.000 0.269 97 T C 1.206 175.897 174.700 -0.014 0.000 1.017 97 T CA -0.520 61.613 62.100 0.055 0.000 0.899 97 T CB -0.236 68.808 68.868 0.293 0.000 1.077 97 T HN 0.337 nan 8.240 nan 0.000 0.552 98 K N 1.141 121.474 120.400 -0.111 0.000 2.519 98 K HA 0.085 4.405 4.320 -0.000 0.000 0.196 98 K C 2.050 178.560 176.600 -0.150 0.000 1.041 98 K CA 0.989 57.204 56.287 -0.119 0.000 0.954 98 K CB -0.650 31.717 32.500 -0.221 0.000 0.774 98 K HN 0.330 nan 8.250 nan 0.000 0.480 99 G N 0.384 109.035 108.800 -0.248 0.000 2.534 99 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 99 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 99 G C 0.857 175.613 174.900 -0.239 0.000 1.128 99 G CA 0.125 45.048 45.100 -0.294 0.000 0.784 99 G HN 0.382 nan 8.290 nan 0.000 0.542 100 Y N 0.950 121.204 120.300 -0.077 0.000 2.352 100 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 100 Y C 2.868 178.734 175.900 -0.057 0.000 1.136 100 Y CA 1.125 59.193 58.100 -0.054 0.000 1.227 100 Y CB 0.193 38.639 38.460 -0.023 0.000 0.991 100 Y HN 0.354 nan 8.280 nan 0.000 0.545 101 Q N 0.805 120.655 119.800 0.085 0.000 2.253 101 Q HA 0.166 4.506 4.340 -0.000 0.000 0.210 101 Q C -0.637 175.354 176.000 -0.015 0.000 0.907 101 Q CA 0.284 56.106 55.803 0.032 0.000 0.948 101 Q CB -0.047 28.705 28.738 0.023 0.000 1.033 101 Q HN 0.455 nan 8.270 nan 0.000 0.471 102 E N 0.633 120.806 120.200 -0.045 0.000 2.446 102 E HA 0.480 4.830 4.350 -0.000 0.000 0.276 102 E C -1.063 175.476 176.600 -0.102 0.000 0.969 102 E CA -0.764 55.588 56.400 -0.080 0.000 0.800 102 E CB 2.147 31.775 29.700 -0.119 0.000 1.341 102 E HN 0.297 nan 8.360 nan 0.000 0.460 103 T N -2.460 112.034 114.554 -0.100 0.000 2.868 103 T HA 0.353 4.702 4.350 -0.000 0.000 0.306 103 T C 0.715 175.363 174.700 -0.087 0.000 1.224 103 T CA -0.810 61.236 62.100 -0.091 0.000 1.012 103 T CB 0.995 69.843 68.868 -0.033 0.000 1.221 103 T HN 0.614 nan 8.240 nan 0.000 0.499 104 I N 1.084 121.623 120.570 -0.053 0.000 2.423 104 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 104 I C 2.061 178.168 176.117 -0.017 0.000 1.151 104 I CA 1.488 62.779 61.300 -0.015 0.000 1.421 104 I CB -0.221 37.816 38.000 0.062 0.000 1.079 104 I HN 0.772 nan 8.210 nan 0.000 0.431 105 S N 1.094 116.785 115.700 -0.015 0.000 2.359 105 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 105 S C 1.460 176.046 174.600 -0.024 0.000 1.035 105 S CA 1.769 59.960 58.200 -0.016 0.000 1.018 105 S CB -0.513 62.680 63.200 -0.012 0.000 0.876 105 S HN 0.573 nan 8.310 nan 0.000 0.448 106 D N 0.827 121.210 120.400 -0.029 0.000 2.315 106 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 106 D C 1.689 177.971 176.300 -0.030 0.000 0.977 106 D CA 0.829 54.810 54.000 -0.030 0.000 0.894 106 D CB -0.133 40.645 40.800 -0.036 0.000 0.910 106 D HN 0.345 nan 8.370 nan 0.000 0.490 107 V N 0.104 119.999 119.914 -0.032 0.000 2.908 107 V HA -0.048 4.072 4.120 -0.000 0.000 0.240 107 V C 2.146 178.223 176.094 -0.028 0.000 1.117 107 V CA -0.018 62.265 62.300 -0.028 0.000 1.133 107 V CB -0.251 31.555 31.823 -0.028 0.000 0.857 107 V HN 0.024 nan 8.190 nan 0.000 0.478 108 L N 2.610 123.816 121.223 -0.028 0.000 2.071 108 L HA -0.351 3.989 4.340 -0.000 0.000 0.244 108 L C 2.689 179.533 176.870 -0.043 0.000 1.107 108 L CA 3.023 57.844 54.840 -0.032 0.000 0.838 108 L CB -1.024 41.019 42.059 -0.026 0.000 0.936 108 L HN 0.688 nan 8.230 nan 0.000 0.445 109 N N -0.734 117.940 118.700 -0.044 0.000 2.023 109 N HA -0.262 4.477 4.740 -0.000 0.000 0.200 109 N C 1.237 176.698 175.510 -0.082 0.000 1.048 109 N CA 2.013 55.028 53.050 -0.058 0.000 0.872 109 N CB -1.604 36.854 38.487 -0.049 0.000 1.070 109 N HN 0.530 nan 8.380 nan 0.000 0.441 110 D N 1.831 122.188 120.400 -0.071 0.000 1.592 110 D HA -0.229 4.411 4.640 -0.000 0.000 0.613 110 D C 0.511 176.718 176.300 -0.154 0.000 0.869 110 D CA 2.277 56.227 54.000 -0.084 0.000 1.669 110 D CB -0.863 39.910 40.800 -0.044 0.000 1.095 110 D HN 0.659 nan 8.370 nan 0.000 0.363 111 A N 0.532 123.283 122.820 -0.115 0.000 2.506 111 A HA 0.516 4.835 4.320 -0.000 0.000 0.320 111 A C 0.089 177.598 177.584 -0.125 0.000 1.424 111 A CA -0.148 51.780 52.037 -0.181 0.000 1.044 111 A CB -0.250 18.831 19.000 0.135 0.000 1.140 111 A HN 0.332 nan 8.150 nan 0.000 0.538 112 I N 3.770 124.151 120.570 -0.316 0.000 2.714 112 I HA 0.213 4.383 4.170 -0.000 0.000 0.274 112 I C -1.191 174.834 176.117 -0.154 0.000 1.261 112 I CA -0.217 61.023 61.300 -0.101 0.000 1.008 112 I CB 0.614 38.568 38.000 -0.078 0.000 1.289 112 I HN 0.467 nan 8.210 nan 0.000 0.529 113 F N 2.630 122.590 119.950 0.017 0.000 2.382 113 F HA 0.292 4.819 4.527 -0.000 0.000 0.331 113 F C 0.971 176.790 175.800 0.032 0.000 1.121 113 F CA -0.469 57.543 58.000 0.021 0.000 1.183 113 F CB 0.533 39.544 39.000 0.020 0.000 1.207 113 F HN 0.274 nan 8.300 nan 0.000 0.555 114 D N 1.825 122.350 120.400 0.209 0.000 2.472 114 D HA 0.074 4.714 4.640 -0.000 0.000 0.234 114 D C -0.019 176.363 176.300 0.137 0.000 1.088 114 D CA -0.037 54.049 54.000 0.144 0.000 0.882 114 D CB 0.663 41.517 40.800 0.090 0.000 1.037 114 D HN 0.477 nan 8.370 nan 0.000 0.520 115 E N 1.938 122.222 120.200 0.139 0.000 2.403 115 E HA -0.007 4.343 4.350 -0.000 0.000 0.188 115 E C -0.029 176.648 176.600 0.128 0.000 1.056 115 E CA -0.127 56.338 56.400 0.108 0.000 0.892 115 E CB -0.158 29.580 29.700 0.063 0.000 1.049 115 E HN 0.616 nan 8.360 nan 0.000 0.465 116 D N 0.548 121.024 120.400 0.125 0.000 2.701 116 D HA -0.259 4.381 4.640 -0.000 0.000 0.235 116 D C -0.517 175.870 176.300 0.143 0.000 1.155 116 D CA 0.645 54.711 54.000 0.109 0.000 0.649 116 D CB -1.263 39.584 40.800 0.078 0.000 1.050 116 D HN 0.259 nan 8.370 nan 0.000 0.425 117 H N 0.220 119.325 119.070 0.058 0.000 2.525 117 H HA 0.451 5.007 4.556 -0.000 0.000 0.339 117 H C 0.494 175.855 175.328 0.055 0.000 1.109 117 H CA 0.120 56.198 56.048 0.050 0.000 1.352 117 H CB 1.010 30.804 29.762 0.054 0.000 1.461 117 H HN 0.272 nan 8.280 nan 0.000 0.533 118 D N 1.303 121.487 120.400 -0.360 0.000 2.673 118 D HA 0.166 4.806 4.640 -0.000 0.000 0.278 118 D C -0.425 175.711 176.300 -0.274 0.000 1.393 118 D CA -0.394 53.482 54.000 -0.206 0.000 0.805 118 D CB 0.298 41.038 40.800 -0.100 0.000 1.110 118 D HN 0.423 nan 8.370 nan 0.000 0.476 119 E N 0.157 120.048 120.200 -0.516 0.000 2.336 119 E HA 0.307 4.656 4.350 -0.000 0.000 0.267 119 E C -0.564 175.973 176.600 -0.104 0.000 0.906 119 E CA -1.315 54.918 56.400 -0.278 0.000 0.781 119 E CB 2.290 31.826 29.700 -0.274 0.000 1.261 119 E HN 0.127 nan 8.360 nan 0.000 0.436 120 M N 2.240 121.817 119.600 -0.039 0.000 2.261 120 M HA 0.013 4.493 4.480 -0.000 0.000 0.350 120 M C -1.235 175.041 176.300 -0.041 0.000 1.343 120 M CA 0.412 55.700 55.300 -0.020 0.000 1.003 120 M CB 0.186 32.794 32.600 0.013 0.000 1.848 120 M HN 0.182 nan 8.290 nan 0.000 0.456 121 V N 7.444 127.215 119.914 -0.240 0.000 2.540 121 V HA 0.561 4.680 4.120 -0.000 0.000 0.302 121 V C -0.250 175.687 176.094 -0.262 0.000 1.035 121 V CA -0.649 61.472 62.300 -0.298 0.000 0.873 121 V CB 1.919 33.410 31.823 -0.553 0.000 0.992 121 V HN 0.762 nan 8.190 nan 0.000 0.428 122 I N 4.265 124.810 120.570 -0.043 0.000 2.545 122 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 122 I C -1.078 175.107 176.117 0.112 0.000 1.040 122 I CA -0.933 60.428 61.300 0.102 0.000 1.068 122 I CB 2.485 40.611 38.000 0.209 0.000 1.251 122 I HN 0.256 nan 8.210 nan 0.000 0.424 123 V N 6.157 126.169 119.914 0.165 0.000 2.409 123 V HA 0.368 4.488 4.120 -0.000 0.000 0.290 123 V C -0.277 175.925 176.094 0.181 0.000 1.017 123 V CA -0.678 61.707 62.300 0.141 0.000 0.841 123 V CB 1.619 33.519 31.823 0.129 0.000 1.003 123 V HN 0.774 nan 8.190 nan 0.000 0.426 124 K N 1.996 122.502 120.400 0.176 0.000 2.306 124 K HA 0.685 5.005 4.320 -0.000 0.000 0.236 124 K C -0.616 176.101 176.600 0.195 0.000 1.013 124 K CA -0.737 55.720 56.287 0.283 0.000 0.857 124 K CB 1.654 34.318 32.500 0.273 0.000 1.214 124 K HN 0.353 nan 8.250 nan 0.000 0.449 125 D N 0.432 120.967 120.400 0.226 0.000 2.746 125 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 125 D C -0.744 175.531 176.300 -0.043 0.000 1.129 125 D CA 0.836 54.873 54.000 0.061 0.000 0.691 125 D CB -1.138 39.725 40.800 0.105 0.000 1.077 125 D HN 0.511 nan 8.370 nan 0.000 0.432 126 I N 1.228 121.727 120.570 -0.119 0.000 2.337 126 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 126 I C 0.965 176.966 176.117 -0.193 0.000 1.046 126 I CA -0.337 60.898 61.300 -0.107 0.000 1.324 126 I CB 0.694 38.643 38.000 -0.084 0.000 1.409 126 I HN -0.181 nan 8.210 nan 0.000 0.494 127 D N 7.795 128.082 120.400 -0.188 0.000 2.414 127 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 127 D C -0.184 175.761 176.300 -0.591 0.000 1.129 127 D CA 0.284 54.061 54.000 -0.370 0.000 0.885 127 D CB 1.353 41.998 40.800 -0.259 0.000 1.198 127 D HN 0.360 nan 8.370 nan 0.000 0.437 128 M N 0.430 119.495 119.600 -0.892 0.000 2.433 128 M HA 0.621 5.101 4.480 -0.000 0.000 0.290 128 M C -2.098 173.542 176.300 -1.100 0.000 1.173 128 M CA -0.717 54.089 55.300 -0.823 0.000 0.905 128 M CB 1.709 34.067 32.600 -0.404 0.000 1.692 128 M HN 0.033 nan 8.290 nan 0.000 0.462 129 F N 0.596 120.409 119.950 -0.228 0.000 2.518 129 F HA 0.875 5.402 4.527 -0.000 0.000 0.323 129 F C 0.193 175.728 175.800 -0.442 0.000 1.129 129 F CA -0.611 57.197 58.000 -0.320 0.000 0.920 129 F CB 2.119 40.981 39.000 -0.229 0.000 1.160 129 F HN 0.881 nan 8.300 nan 0.000 0.440 130 S N 2.473 117.827 115.700 -0.576 0.000 2.806 130 S HA 0.803 5.273 4.470 -0.000 0.000 0.306 130 S C -1.336 172.913 174.600 -0.586 0.000 1.167 130 S CA -0.725 57.055 58.200 -0.700 0.000 0.847 130 S CB 1.437 63.940 63.200 -1.162 0.000 1.216 130 S HN 0.499 nan 8.310 nan 0.000 0.532 131 M N 2.031 121.474 119.600 -0.263 0.000 2.321 131 M HA 0.330 4.810 4.480 -0.000 0.000 0.315 131 M C -0.601 175.888 176.300 0.314 0.000 1.052 131 M CA -0.437 54.885 55.300 0.037 0.000 0.936 131 M CB 0.897 33.542 32.600 0.076 0.000 1.639 131 M HN 0.817 nan 8.290 nan 0.000 0.433 132 C N 4.818 124.365 119.300 0.410 0.000 2.651 132 C HA 0.080 4.540 4.460 -0.000 0.000 0.410 132 C C 1.716 176.793 174.990 0.145 0.000 1.372 132 C CA 0.040 59.250 59.018 0.320 0.000 1.707 132 C CB -0.655 27.287 27.740 0.336 0.000 2.501 132 C HN 1.036 nan 8.230 nan 0.000 0.598 133 E N 2.399 122.587 120.200 -0.020 0.000 2.418 133 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 133 E C 0.910 177.463 176.600 -0.078 0.000 1.026 133 E CA 1.361 57.727 56.400 -0.057 0.000 0.862 133 E CB -0.202 29.445 29.700 -0.089 0.000 0.799 133 E HN 0.975 nan 8.360 nan 0.000 0.518 134 H N -0.864 118.217 119.070 0.018 0.000 2.465 134 H HA 0.117 4.673 4.556 -0.000 0.000 0.289 134 H C 0.860 175.973 175.328 -0.357 0.000 1.022 134 H CA 1.264 57.200 56.048 -0.188 0.000 1.340 134 H CB 0.271 29.869 29.762 -0.273 0.000 1.437 134 H HN 0.321 nan 8.280 nan 0.000 0.539 135 H N -0.731 118.450 119.070 0.184 0.000 3.170 135 H HA 0.272 4.828 4.556 -0.000 0.000 0.264 135 H C 0.110 175.517 175.328 0.132 0.000 1.113 135 H CA -0.063 56.070 56.048 0.142 0.000 1.194 135 H CB 0.921 30.763 29.762 0.132 0.000 1.553 135 H HN -0.003 nan 8.280 nan 0.000 0.538 136 L N 0.791 122.149 121.223 0.226 0.000 3.717 136 L HA -0.184 4.156 4.340 -0.000 0.000 0.411 136 L C -1.073 175.920 176.870 0.206 0.000 1.233 136 L CA -0.038 54.923 54.840 0.202 0.000 0.917 136 L CB -1.812 40.357 42.059 0.185 0.000 1.902 136 L HN 0.071 nan 8.230 nan 0.000 0.894 137 V N -0.169 119.873 119.914 0.213 0.000 2.680 137 V HA 0.564 4.684 4.120 -0.000 0.000 0.309 137 V C -1.743 174.438 176.094 0.146 0.000 1.052 137 V CA -1.300 61.096 62.300 0.161 0.000 0.908 137 V CB 2.227 34.139 31.823 0.149 0.000 1.001 137 V HN -0.033 nan 8.190 nan 0.000 0.431 138 P HA 0.281 nan 4.420 nan 0.000 0.275 138 P C -1.188 176.154 177.300 0.070 0.000 1.228 138 P CA -0.093 62.994 63.100 -0.021 0.000 0.786 138 P CB 0.643 32.228 31.700 -0.192 0.000 0.927 139 F N 0.880 120.739 119.950 -0.151 0.000 2.493 139 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 139 F C -1.141 174.531 175.800 -0.213 0.000 1.126 139 F CA -1.363 56.467 58.000 -0.285 0.000 0.937 139 F CB 1.028 39.594 39.000 -0.724 0.000 1.146 139 F HN -0.008 nan 8.300 nan 0.000 0.442 140 V N 3.138 123.009 119.914 -0.072 0.000 2.919 140 V HA 1.023 5.143 4.120 -0.000 0.000 0.316 140 V C 0.215 176.247 176.094 -0.103 0.000 1.077 140 V CA -0.026 62.199 62.300 -0.125 0.000 0.977 140 V CB 1.231 33.063 31.823 0.015 0.000 1.039 140 V HN 1.334 nan 8.190 nan 0.000 0.441 141 G N 2.648 111.323 108.800 -0.208 0.000 2.441 141 G HA2 0.450 4.410 3.960 -0.000 0.000 0.225 141 G HA3 0.450 4.410 3.960 -0.000 0.000 0.225 141 G C -1.552 173.205 174.900 -0.239 0.000 1.200 141 G CA -0.827 44.183 45.100 -0.151 0.000 0.947 141 G HN 0.549 nan 8.290 nan 0.000 0.484 142 R N -1.306 119.074 120.500 -0.199 0.000 2.837 142 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 142 R C -1.363 174.712 176.300 -0.375 0.000 0.993 142 R CA -0.758 55.165 56.100 -0.296 0.000 0.931 142 R CB 2.675 32.808 30.300 -0.278 0.000 1.206 142 R HN 0.375 nan 8.270 nan 0.000 0.474 143 V N 1.948 121.599 119.914 -0.437 0.000 2.680 143 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 143 V C -0.747 175.078 176.094 -0.448 0.000 1.052 143 V CA -0.878 61.217 62.300 -0.342 0.000 0.908 143 V CB 1.921 33.651 31.823 -0.155 0.000 1.001 143 V HN 0.682 nan 8.190 nan 0.000 0.431 144 H N 4.545 123.660 119.070 0.076 0.000 2.609 144 H HA 0.640 5.196 4.556 -0.000 0.000 0.344 144 H C -0.913 174.577 175.328 0.270 0.000 1.040 144 H CA -0.392 55.736 56.048 0.134 0.000 1.216 144 H CB 2.260 32.061 29.762 0.065 0.000 1.529 144 H HN 0.460 nan 8.280 nan 0.000 0.519 145 I N 1.364 122.159 120.570 0.376 0.000 2.646 145 I HA 0.579 4.748 4.170 -0.000 0.000 0.299 145 I C 0.305 176.575 176.117 0.255 0.000 1.036 145 I CA -0.734 60.729 61.300 0.271 0.000 1.074 145 I CB 2.611 40.705 38.000 0.156 0.000 1.258 145 I HN 0.632 nan 8.210 nan 0.000 0.430 146 G N 3.993 112.713 108.800 -0.133 0.000 2.733 146 G HA2 0.711 4.670 3.960 -0.000 0.000 0.297 146 G HA3 0.711 4.670 3.960 -0.000 0.000 0.297 146 G C -2.020 172.617 174.900 -0.438 0.000 1.422 146 G CA -0.427 44.502 45.100 -0.285 0.000 0.942 146 G HN 0.607 nan 8.290 nan 0.000 0.510 147 Y N -0.864 119.318 120.300 -0.197 0.000 2.592 147 Y HA 0.700 5.249 4.550 -0.000 0.000 0.334 147 Y C -1.584 174.390 175.900 0.122 0.000 1.136 147 Y CA -1.685 56.302 58.100 -0.188 0.000 1.042 147 Y CB 1.528 39.881 38.460 -0.178 0.000 1.325 147 Y HN 0.464 nan 8.280 nan 0.000 0.457 148 L N 5.493 126.915 121.223 0.331 0.000 2.287 148 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 148 L C -2.309 174.700 176.870 0.233 0.000 1.055 148 L CA -2.038 52.934 54.840 0.219 0.000 0.863 148 L CB 1.537 43.720 42.059 0.206 0.000 1.245 148 L HN 0.475 nan 8.230 nan 0.000 0.432 149 P HA -0.037 nan 4.420 nan 0.000 0.269 149 P C -0.848 176.533 177.300 0.134 0.000 1.209 149 P CA -0.085 63.178 63.100 0.272 0.000 0.776 149 P CB 0.801 32.709 31.700 0.347 0.000 0.876 150 N N 2.248 121.014 118.700 0.110 0.000 3.114 150 N HA 0.044 4.784 4.740 -0.000 0.000 0.289 150 N C 0.049 175.600 175.510 0.068 0.000 1.519 150 N CA -0.527 52.563 53.050 0.067 0.000 1.026 150 N CB -0.023 38.493 38.487 0.049 0.000 1.306 150 N HN 0.206 nan 8.380 nan 0.000 0.495 151 K N -0.965 119.486 120.400 0.084 0.000 4.528 151 K HA -0.244 4.076 4.320 -0.000 0.000 0.441 151 K C -0.150 176.523 176.600 0.122 0.000 0.390 151 K CA 1.426 57.770 56.287 0.093 0.000 1.912 151 K CB -0.961 31.577 32.500 0.064 0.000 0.729 151 K HN 0.517 nan 8.250 nan 0.000 0.541 152 Q N 1.676 121.538 119.800 0.104 0.000 2.296 152 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 152 Q C -0.368 175.723 176.000 0.151 0.000 0.981 152 Q CA -0.189 55.675 55.803 0.101 0.000 0.905 152 Q CB 1.240 30.004 28.738 0.043 0.000 1.186 152 Q HN 0.056 nan 8.270 nan 0.000 0.399 153 V N 3.941 123.965 119.914 0.184 0.000 2.667 153 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 153 V C -0.228 175.969 176.094 0.172 0.000 1.048 153 V CA -0.817 61.636 62.300 0.254 0.000 0.928 153 V CB 1.880 33.853 31.823 0.251 0.000 1.004 153 V HN 0.663 nan 8.190 nan 0.000 0.444 154 L N 2.682 123.992 121.223 0.145 0.000 2.295 154 L HA 0.665 5.005 4.340 -0.000 0.000 0.285 154 L C 0.752 177.714 176.870 0.154 0.000 1.035 154 L CA -0.304 54.577 54.840 0.069 0.000 0.806 154 L CB 1.400 43.386 42.059 -0.122 0.000 1.214 154 L HN 0.835 nan 8.230 nan 0.000 0.426 155 G N 3.384 112.284 108.800 0.167 0.000 2.483 155 G HA2 0.238 4.198 3.960 -0.000 0.000 0.248 155 G HA3 0.238 4.198 3.960 -0.000 0.000 0.248 155 G C 0.911 175.874 174.900 0.104 0.000 1.248 155 G CA -0.541 44.653 45.100 0.157 0.000 0.838 155 G HN 0.764 nan 8.290 nan 0.000 0.566 156 L N 1.506 122.777 121.223 0.079 0.000 2.043 156 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 156 L C 3.134 180.039 176.870 0.058 0.000 1.075 156 L CA 1.742 56.621 54.840 0.066 0.000 0.752 156 L CB -0.429 41.658 42.059 0.047 0.000 0.891 156 L HN 0.645 nan 8.230 nan 0.000 0.432 157 S N -0.096 115.640 115.700 0.061 0.000 2.359 157 S HA -0.214 4.255 4.470 -0.000 0.000 0.224 157 S C 1.993 176.619 174.600 0.043 0.000 1.035 157 S CA 1.652 59.884 58.200 0.052 0.000 1.018 157 S CB 0.030 63.266 63.200 0.061 0.000 0.876 157 S HN 0.244 nan 8.310 nan 0.000 0.448 158 K N 0.876 121.306 120.400 0.050 0.000 2.097 158 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 158 K C 1.885 178.497 176.600 0.021 0.000 1.050 158 K CA 0.702 57.006 56.287 0.029 0.000 0.938 158 K CB -0.764 31.753 32.500 0.028 0.000 0.718 158 K HN 0.292 nan 8.250 nan 0.000 0.442 159 L N 0.603 121.846 121.223 0.033 0.000 1.989 159 L HA -0.163 4.176 4.340 -0.000 0.000 0.211 159 L C 2.029 178.916 176.870 0.027 0.000 1.071 159 L CA 2.086 56.945 54.840 0.032 0.000 0.749 159 L CB -0.904 41.190 42.059 0.058 0.000 0.890 159 L HN 0.202 nan 8.230 nan 0.000 0.431 160 A N -0.731 122.106 122.820 0.029 0.000 1.908 160 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 160 A C 2.525 180.114 177.584 0.008 0.000 1.181 160 A CA 2.047 54.096 52.037 0.021 0.000 0.627 160 A CB -0.686 18.331 19.000 0.028 0.000 0.818 160 A HN 0.485 nan 8.150 nan 0.000 0.445 161 R N -0.485 120.018 120.500 0.004 0.000 2.081 161 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 161 R C 1.975 178.255 176.300 -0.033 0.000 1.131 161 R CA 1.569 57.657 56.100 -0.019 0.000 0.960 161 R CB -0.368 29.921 30.300 -0.019 0.000 0.856 161 R HN 0.598 nan 8.270 nan 0.000 0.436 162 I N -0.007 120.562 120.570 -0.002 0.000 2.226 162 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 162 I C 2.144 178.310 176.117 0.081 0.000 1.100 162 I CA 1.066 62.389 61.300 0.038 0.000 1.374 162 I CB -0.162 37.880 38.000 0.070 0.000 1.057 162 I HN 0.049 nan 8.210 nan 0.000 0.413 163 V N 0.596 120.539 119.914 0.048 0.000 2.407 163 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 163 V C 2.474 178.568 176.094 -0.001 0.000 1.055 163 V CA 1.996 64.318 62.300 0.037 0.000 1.049 163 V CB -0.568 31.251 31.823 -0.006 0.000 0.662 163 V HN 0.400 nan 8.190 nan 0.000 0.455 164 E N 0.520 120.701 120.200 -0.033 0.000 2.051 164 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 164 E C 1.992 178.510 176.600 -0.138 0.000 0.991 164 E CA 1.544 57.902 56.400 -0.069 0.000 0.799 164 E CB -0.329 29.336 29.700 -0.058 0.000 0.748 164 E HN 0.588 nan 8.360 nan 0.000 0.449 165 I N -0.450 120.005 120.570 -0.193 0.000 2.163 165 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 165 I C 1.680 177.531 176.117 -0.442 0.000 1.085 165 I CA 1.449 62.530 61.300 -0.365 0.000 1.347 165 I CB -0.289 37.392 38.000 -0.532 0.000 1.044 165 I HN 0.226 nan 8.210 nan 0.000 0.408 166 Y N 0.043 120.276 120.300 -0.112 0.000 2.448 166 Y HA -0.090 4.460 4.550 -0.000 0.000 0.289 166 Y C 2.839 178.657 175.900 -0.137 0.000 1.114 166 Y CA 0.792 58.823 58.100 -0.116 0.000 1.235 166 Y CB -0.159 38.260 38.460 -0.068 0.000 1.045 166 Y HN 0.179 nan 8.280 nan 0.000 0.554 167 S N 0.304 115.996 115.700 -0.013 0.000 2.446 167 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 167 S C 1.095 175.601 174.600 -0.157 0.000 1.016 167 S CA 0.115 58.257 58.200 -0.097 0.000 0.943 167 S CB -0.195 62.929 63.200 -0.127 0.000 0.786 167 S HN 0.250 nan 8.310 nan 0.000 0.508 168 R N 2.054 122.449 120.500 -0.176 0.000 4.138 168 R HA 0.432 4.772 4.340 -0.000 0.000 0.206 168 R C -0.284 175.833 176.300 -0.305 0.000 1.667 168 R CA 0.061 56.043 56.100 -0.197 0.000 1.481 168 R CB -0.135 30.030 30.300 -0.225 0.000 1.388 168 R HN 0.431 nan 8.270 nan 0.000 0.776 169 R N 0.177 120.508 120.500 -0.283 0.000 2.766 169 R HA 0.392 4.731 4.340 -0.000 0.000 0.270 169 R C -0.772 175.486 176.300 -0.071 0.000 1.035 169 R CA -1.079 54.751 56.100 -0.449 0.000 0.911 169 R CB 1.216 31.142 30.300 -0.624 0.000 1.243 169 R HN 0.097 nan 8.270 nan 0.000 0.460 170 L N 2.560 123.856 121.223 0.122 0.000 2.361 170 L HA 0.265 4.605 4.340 -0.000 0.000 0.278 170 L C 0.164 177.122 176.870 0.147 0.000 1.113 170 L CA 0.071 55.017 54.840 0.177 0.000 0.849 170 L CB 0.428 42.623 42.059 0.226 0.000 1.155 170 L HN 0.351 nan 8.230 nan 0.000 0.452 171 Q N 2.397 122.300 119.800 0.172 0.000 2.668 171 Q HA 0.642 4.982 4.340 -0.000 0.000 0.298 171 Q C -1.327 174.755 176.000 0.137 0.000 1.071 171 Q CA -0.773 55.142 55.803 0.186 0.000 0.789 171 Q CB 3.232 32.123 28.738 0.255 0.000 1.497 171 Q HN 0.305 nan 8.270 nan 0.000 0.460 172 V N 1.465 121.436 119.914 0.095 0.000 2.569 172 V HA 0.107 4.227 4.120 -0.000 0.000 0.301 172 V C 1.022 177.135 176.094 0.031 0.000 1.044 172 V CA -0.255 62.029 62.300 -0.025 0.000 0.874 172 V CB 1.774 33.582 31.823 -0.024 0.000 1.002 172 V HN 0.782 nan 8.190 nan 0.000 0.424 173 Q N 2.507 122.259 119.800 -0.081 0.000 2.156 173 Q HA -0.289 4.050 4.340 -0.000 0.000 0.211 173 Q C 1.529 177.566 176.000 0.061 0.000 0.995 173 Q CA 2.807 58.636 55.803 0.044 0.000 0.877 173 Q CB 0.325 29.056 28.738 -0.012 0.000 0.920 173 Q HN 0.915 nan 8.270 nan 0.000 0.416 174 E N -0.224 119.991 120.200 0.025 0.000 2.106 174 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 174 E C 1.853 178.462 176.600 0.015 0.000 0.984 174 E CA 1.097 57.511 56.400 0.022 0.000 0.806 174 E CB -0.224 29.484 29.700 0.013 0.000 0.750 174 E HN 0.265 nan 8.360 nan 0.000 0.458 175 R N 0.477 120.989 120.500 0.020 0.000 2.066 175 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 175 R C 2.202 178.491 176.300 -0.018 0.000 1.131 175 R CA 0.886 56.987 56.100 0.003 0.000 0.955 175 R CB -0.308 30.006 30.300 0.024 0.000 0.851 175 R HN 0.237 nan 8.270 nan 0.000 0.432 176 L N 1.055 122.299 121.223 0.034 0.000 2.043 176 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 176 L C 1.870 178.724 176.870 -0.026 0.000 1.075 176 L CA 2.144 57.002 54.840 0.030 0.000 0.752 176 L CB -0.837 41.296 42.059 0.124 0.000 0.891 176 L HN 0.167 nan 8.230 nan 0.000 0.432 177 T N -0.542 114.012 114.554 0.000 0.000 2.708 177 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 177 T C 1.916 176.583 174.700 -0.056 0.000 1.037 177 T CA 1.823 63.918 62.100 -0.009 0.000 1.146 177 T CB -0.158 68.724 68.868 0.024 0.000 0.865 177 T HN 0.341 nan 8.240 nan 0.000 0.435 178 K N 0.811 121.172 120.400 -0.066 0.000 2.057 178 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 178 K C 2.682 179.176 176.600 -0.176 0.000 1.050 178 K CA 1.153 57.385 56.287 -0.092 0.000 0.935 178 K CB -0.115 32.344 32.500 -0.068 0.000 0.715 178 K HN 0.413 nan 8.250 nan 0.000 0.439 179 Q N 0.460 120.095 119.800 -0.275 0.000 2.084 179 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 179 Q C 2.123 177.777 176.000 -0.577 0.000 0.978 179 Q CA 1.325 56.789 55.803 -0.565 0.000 0.844 179 Q CB -0.129 28.043 28.738 -0.944 0.000 0.898 179 Q HN 0.347 nan 8.270 nan 0.000 0.426 180 I N 0.514 120.873 120.570 -0.350 0.000 2.252 180 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 180 I C 2.424 178.463 176.117 -0.130 0.000 1.102 180 I CA 0.852 62.054 61.300 -0.164 0.000 1.385 180 I CB -0.407 37.559 38.000 -0.056 0.000 1.064 180 I HN 0.164 nan 8.210 nan 0.000 0.414 181 A N 0.510 123.251 122.820 -0.132 0.000 1.877 181 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 181 A C 2.422 179.930 177.584 -0.126 0.000 1.186 181 A CA 1.761 53.724 52.037 -0.124 0.000 0.620 181 A CB -0.952 17.984 19.000 -0.107 0.000 0.822 181 A HN 0.231 nan 8.150 nan 0.000 0.443 182 V N -0.155 119.680 119.914 -0.132 0.000 2.427 182 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 182 V C 3.042 179.082 176.094 -0.090 0.000 1.051 182 V CA 1.783 64.018 62.300 -0.107 0.000 1.048 182 V CB -1.215 30.543 31.823 -0.109 0.000 0.666 182 V HN 0.619 nan 8.190 nan 0.000 0.456 183 A N 0.131 122.894 122.820 -0.096 0.000 1.908 183 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 183 A C 2.168 179.725 177.584 -0.044 0.000 1.181 183 A CA 2.013 54.040 52.037 -0.016 0.000 0.627 183 A CB -0.545 18.512 19.000 0.095 0.000 0.818 183 A HN 0.519 nan 8.150 nan 0.000 0.445 184 I N -0.470 120.049 120.570 -0.085 0.000 2.315 184 I HA -0.190 3.979 4.170 -0.000 0.000 0.248 184 I C 2.448 178.471 176.117 -0.156 0.000 1.117 184 I CA 1.609 62.823 61.300 -0.144 0.000 1.404 184 I CB -0.669 37.221 38.000 -0.183 0.000 1.071 184 I HN 0.263 nan 8.210 nan 0.000 0.419 185 T N 0.304 114.785 114.554 -0.122 0.000 2.777 185 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 185 T C 1.721 176.376 174.700 -0.075 0.000 1.040 185 T CA 1.309 63.349 62.100 -0.099 0.000 1.141 185 T CB -0.227 68.594 68.868 -0.079 0.000 0.868 185 T HN 0.429 nan 8.240 nan 0.000 0.444 186 E N 1.164 121.328 120.200 -0.060 0.000 2.152 186 E HA 0.046 4.395 4.350 -0.000 0.000 0.192 186 E C 2.380 178.953 176.600 -0.046 0.000 0.983 186 E CA 0.810 57.185 56.400 -0.041 0.000 0.818 186 E CB -0.138 29.548 29.700 -0.024 0.000 0.758 186 E HN 0.464 nan 8.360 nan 0.000 0.467 187 A N 0.368 123.151 122.820 -0.062 0.000 2.167 187 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 187 A C 1.791 179.324 177.584 -0.085 0.000 1.151 187 A CA 0.723 52.719 52.037 -0.068 0.000 0.735 187 A CB 0.061 19.017 19.000 -0.072 0.000 0.802 187 A HN 0.146 nan 8.150 nan 0.000 0.467 188 L N -3.329 117.833 121.223 -0.101 0.000 3.128 188 L HA 0.170 4.510 4.340 -0.000 0.000 0.277 188 L C 0.112 176.950 176.870 -0.053 0.000 1.171 188 L CA -0.231 54.551 54.840 -0.097 0.000 1.008 188 L CB 0.303 42.247 42.059 -0.192 0.000 1.442 188 L HN 0.179 nan 8.230 nan 0.000 0.584 189 Q N 1.198 120.970 119.800 -0.048 0.000 2.431 189 Q HA -0.151 4.189 4.340 -0.000 0.000 0.344 189 Q C -2.263 173.733 176.000 -0.006 0.000 1.384 189 Q CA 0.351 56.140 55.803 -0.023 0.000 0.984 189 Q CB -1.228 27.503 28.738 -0.012 0.000 1.204 189 Q HN 0.299 nan 8.270 nan 0.000 0.392 190 P HA 0.245 nan 4.420 nan 0.000 0.281 190 P C -0.047 177.283 177.300 0.050 0.000 1.281 190 P CA 0.162 63.284 63.100 0.038 0.000 0.811 190 P CB 1.068 32.794 31.700 0.043 0.000 1.154 191 A N -0.133 122.737 122.820 0.083 0.000 2.119 191 A HA 0.404 4.724 4.320 -0.000 0.000 0.216 191 A C 1.067 178.718 177.584 0.111 0.000 1.152 191 A CA 1.392 53.477 52.037 0.080 0.000 0.708 191 A CB -1.002 18.045 19.000 0.078 0.000 0.805 191 A HN 0.805 nan 8.150 nan 0.000 0.460 192 G N -2.534 106.350 108.800 0.139 0.000 2.387 192 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 192 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 192 G C -1.521 173.346 174.900 -0.056 0.000 1.509 192 G CA 0.202 45.404 45.100 0.169 0.000 0.806 192 G HN 1.288 nan 8.290 nan 0.000 0.546 193 V N -0.609 119.049 119.914 -0.426 0.000 3.048 193 V HA 0.986 5.106 4.120 -0.000 0.000 0.303 193 V C -0.342 175.024 176.094 -1.213 0.000 1.214 193 V CA 0.430 62.164 62.300 -0.944 0.000 0.984 193 V CB 2.064 33.651 31.823 -0.395 0.000 1.054 193 V HN 2.140 nan 8.190 nan 0.000 0.430 194 G N 3.378 111.281 108.800 -1.495 0.000 2.662 194 G HA2 0.686 4.646 3.960 -0.000 0.000 0.302 194 G HA3 0.686 4.646 3.960 -0.000 0.000 0.302 194 G C -1.782 172.924 174.900 -0.323 0.000 1.389 194 G CA -0.579 44.052 45.100 -0.782 0.000 0.998 194 G HN 1.136 nan 8.290 nan 0.000 0.502 195 V N 1.577 121.505 119.914 0.023 0.000 2.638 195 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 195 V C -0.508 175.729 176.094 0.237 0.000 1.052 195 V CA -0.719 61.666 62.300 0.141 0.000 0.885 195 V CB 1.808 33.649 31.823 0.030 0.000 0.999 195 V HN 0.623 nan 8.190 nan 0.000 0.424 196 V N 5.817 125.905 119.914 0.290 0.000 2.656 196 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 196 V C -0.576 175.616 176.094 0.163 0.000 1.051 196 V CA -0.436 62.002 62.300 0.231 0.000 0.893 196 V CB 2.162 34.125 31.823 0.233 0.000 0.999 196 V HN 0.717 nan 8.190 nan 0.000 0.426 197 I N 4.172 124.810 120.570 0.112 0.000 2.533 197 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 197 I C -0.567 175.597 176.117 0.078 0.000 1.056 197 I CA -0.510 60.824 61.300 0.055 0.000 1.057 197 I CB 2.298 40.331 38.000 0.055 0.000 1.240 197 I HN 0.790 nan 8.210 nan 0.000 0.423 198 E N 6.006 126.239 120.200 0.055 0.000 2.199 198 E HA 0.861 5.211 4.350 -0.000 0.000 0.265 198 E C -1.361 175.271 176.600 0.054 0.000 0.882 198 E CA -0.897 55.547 56.400 0.073 0.000 0.759 198 E CB 2.631 32.385 29.700 0.090 0.000 1.148 198 E HN 0.606 nan 8.360 nan 0.000 0.412 199 A N 2.456 125.332 122.820 0.093 0.000 2.566 199 A HA 0.728 5.047 4.320 -0.000 0.000 0.292 199 A C -0.862 176.796 177.584 0.123 0.000 1.112 199 A CA -0.817 51.276 52.037 0.092 0.000 0.707 199 A CB 2.233 21.329 19.000 0.161 0.000 1.302 199 A HN 0.502 nan 8.150 nan 0.000 0.409 200 T N 1.596 116.202 114.554 0.087 0.000 2.792 200 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 200 T C -0.904 173.855 174.700 0.098 0.000 0.990 200 T CA -0.173 61.999 62.100 0.121 0.000 0.960 200 T CB 0.353 69.267 68.868 0.077 0.000 0.939 200 T HN 0.518 nan 8.240 nan 0.000 0.439 201 H N 4.223 123.343 119.070 0.083 0.000 2.690 201 H HA 0.179 4.734 4.556 -0.000 0.000 0.289 201 H C 0.750 176.118 175.328 0.067 0.000 1.089 201 H CA -0.629 55.477 56.048 0.097 0.000 1.299 201 H CB 1.334 31.101 29.762 0.009 0.000 1.405 201 H HN 0.461 nan 8.280 nan 0.000 0.463 202 M N 2.728 122.414 119.600 0.144 0.000 2.144 202 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 202 M C 2.506 178.846 176.300 0.067 0.000 1.067 202 M CA 1.404 56.757 55.300 0.088 0.000 1.095 202 M CB -0.427 32.213 32.600 0.067 0.000 1.365 202 M HN 0.768 nan 8.290 nan 0.000 0.406 203 C N -1.824 117.522 119.300 0.077 0.000 2.422 203 C HA -0.042 4.418 4.460 -0.000 0.000 0.286 203 C C 2.397 177.333 174.990 -0.090 0.000 1.412 203 C CA 0.557 59.553 59.018 -0.037 0.000 1.786 203 C CB -1.349 26.333 27.740 -0.098 0.000 1.835 203 C HN 0.589 nan 8.230 nan 0.000 0.533 204 M N 0.825 120.422 119.600 -0.005 0.000 2.556 204 M HA 0.230 4.710 4.480 -0.000 0.000 0.264 204 M C 2.126 178.426 176.300 0.001 0.000 1.163 204 M CA 1.093 56.381 55.300 -0.021 0.000 1.186 204 M CB -0.505 32.094 32.600 -0.002 0.000 1.321 204 M HN 0.163 nan 8.290 nan 0.000 0.485 205 V N 0.578 120.511 119.914 0.032 0.000 2.295 205 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 205 V C 1.820 177.924 176.094 0.016 0.000 1.049 205 V CA 1.595 63.912 62.300 0.029 0.000 1.024 205 V CB -0.637 31.212 31.823 0.043 0.000 0.648 205 V HN 0.459 nan 8.190 nan 0.000 0.447 206 M N 0.133 119.740 119.600 0.013 0.000 2.915 206 M HA 0.124 4.604 4.480 -0.000 0.000 0.206 206 M C 0.411 176.710 176.300 -0.002 0.000 1.271 206 M CA 0.872 56.177 55.300 0.009 0.000 1.122 206 M CB -0.345 32.264 32.600 0.014 0.000 1.655 206 M HN 0.213 nan 8.290 nan 0.000 0.434 207 R N -0.172 120.325 120.500 -0.006 0.000 2.522 207 R HA 0.380 4.720 4.340 -0.000 0.000 0.418 207 R C -0.248 176.048 176.300 -0.005 0.000 0.973 207 R CA -0.417 55.677 56.100 -0.010 0.000 1.096 207 R CB 1.113 31.396 30.300 -0.028 0.000 1.449 207 R HN 0.492 nan 8.270 nan 0.000 0.622 212 M N 3.468 123.085 119.600 0.029 0.000 2.331 212 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 212 M C 1.151 177.472 176.300 0.034 0.000 1.072 212 M CA 2.191 57.511 55.300 0.034 0.000 1.065 212 M CB -0.624 31.993 32.600 0.027 0.000 1.392 212 M HN 0.395 nan 8.290 nan 0.000 0.427 213 N N -2.158 116.559 118.700 0.028 0.000 2.395 213 N HA 0.000 4.740 4.740 -0.000 0.000 0.175 213 N C 0.643 176.171 175.510 0.030 0.000 1.029 213 N CA 0.327 53.393 53.050 0.026 0.000 0.897 213 N CB -0.279 38.219 38.487 0.019 0.000 0.991 213 N HN 0.253 nan 8.380 nan 0.000 0.441 214 S N 0.602 116.321 115.700 0.031 0.000 2.537 214 S HA 0.095 4.565 4.470 -0.000 0.000 0.286 214 S C -0.565 174.066 174.600 0.051 0.000 1.299 214 S CA -0.147 58.073 58.200 0.032 0.000 1.067 214 S CB 0.300 63.515 63.200 0.025 0.000 0.864 214 S HN 0.224 nan 8.310 nan 0.000 0.494 215 K N 2.812 123.242 120.400 0.049 0.000 2.468 215 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 215 K C -1.055 175.583 176.600 0.064 0.000 0.932 215 K CA -0.724 55.604 56.287 0.069 0.000 0.794 215 K CB 2.108 34.644 32.500 0.059 0.000 1.241 215 K HN 0.478 nan 8.250 nan 0.000 0.428 216 T N 1.704 116.315 114.554 0.095 0.000 2.795 216 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 216 T C -0.569 174.178 174.700 0.079 0.000 0.980 216 T CA -0.569 61.575 62.100 0.072 0.000 1.012 216 T CB 1.009 69.927 68.868 0.082 0.000 0.936 216 T HN 0.147 nan 8.240 nan 0.000 0.457 217 V N 4.350 124.298 119.914 0.056 0.000 2.444 217 V HA 0.646 4.766 4.120 -0.000 0.000 0.294 217 V C 0.346 176.474 176.094 0.057 0.000 1.022 217 V CA -0.860 61.478 62.300 0.062 0.000 0.850 217 V CB 1.694 33.548 31.823 0.052 0.000 0.992 217 V HN 1.110 nan 8.190 nan 0.000 0.426 218 T N 0.999 115.594 114.554 0.069 0.000 2.924 218 T HA 0.901 5.251 4.350 -0.000 0.000 0.291 218 T C -0.343 174.405 174.700 0.080 0.000 1.045 218 T CA -0.622 61.516 62.100 0.062 0.000 1.015 218 T CB 2.062 70.964 68.868 0.056 0.000 1.103 218 T HN 0.909 nan 8.240 nan 0.000 0.496 219 S N 0.007 115.754 115.700 0.077 0.000 2.570 219 S HA 0.768 5.237 4.470 -0.000 0.000 0.270 219 S C -1.246 173.402 174.600 0.080 0.000 1.149 219 S CA -0.852 57.410 58.200 0.103 0.000 0.837 219 S CB 1.815 65.095 63.200 0.133 0.000 1.124 219 S HN 0.898 nan 8.310 nan 0.000 0.465 220 T N 3.160 117.764 114.554 0.082 0.000 3.011 220 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 220 T C -1.138 173.590 174.700 0.047 0.000 0.997 220 T CA -0.595 61.531 62.100 0.044 0.000 1.007 220 T CB 1.142 70.011 68.868 0.001 0.000 1.017 220 T HN 0.645 nan 8.240 nan 0.000 0.443 221 M N 4.594 124.234 119.600 0.067 0.000 2.190 221 M HA 0.546 5.026 4.480 -0.000 0.000 0.312 221 M C -1.009 175.331 176.300 0.067 0.000 0.990 221 M CA -0.516 54.844 55.300 0.100 0.000 0.927 221 M CB 1.279 33.994 32.600 0.192 0.000 1.571 221 M HN 0.436 nan 8.290 nan 0.000 0.427 222 L N 1.122 122.362 121.223 0.028 0.000 2.341 222 L HA 0.932 5.272 4.340 -0.000 0.000 0.267 222 L C 1.036 177.953 176.870 0.077 0.000 1.009 222 L CA -0.606 54.248 54.840 0.023 0.000 0.819 222 L CB 1.904 43.942 42.059 -0.036 0.000 1.323 222 L HN 0.930 nan 8.230 nan 0.000 0.425 223 G N 0.807 109.647 108.800 0.067 0.000 2.566 223 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 223 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 223 G C 0.862 175.833 174.900 0.118 0.000 1.225 223 G CA 0.584 45.735 45.100 0.084 0.000 0.966 223 G HN 1.023 nan 8.290 nan 0.000 0.560 224 V N -2.374 117.620 119.914 0.134 0.000 2.688 224 V HA 0.009 4.129 4.120 -0.000 0.000 0.256 224 V C 2.449 178.589 176.094 0.076 0.000 1.084 224 V CA 2.900 65.250 62.300 0.084 0.000 1.103 224 V CB -0.934 30.916 31.823 0.046 0.000 0.688 224 V HN 0.633 nan 8.190 nan 0.000 0.480 225 F N 0.688 120.626 119.950 -0.021 0.000 2.293 225 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 225 F C 2.752 178.557 175.800 0.008 0.000 1.086 225 F CA 1.993 59.980 58.000 -0.021 0.000 1.375 225 F CB -0.091 38.868 39.000 -0.069 0.000 1.045 225 F HN 0.107 nan 8.300 nan 0.000 0.516 226 R N 0.284 120.888 120.500 0.174 0.000 2.087 226 R HA -0.042 4.298 4.340 -0.000 0.000 0.216 226 R C 1.787 178.123 176.300 0.061 0.000 1.114 226 R CA 1.017 57.180 56.100 0.105 0.000 1.002 226 R CB -0.053 30.297 30.300 0.082 0.000 0.903 226 R HN 0.051 nan 8.270 nan 0.000 0.445 227 E N 0.673 120.901 120.200 0.048 0.000 2.299 227 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 227 E C -0.371 176.234 176.600 0.008 0.000 0.998 227 E CA 0.530 56.946 56.400 0.025 0.000 0.851 227 E CB 0.003 29.716 29.700 0.023 0.000 0.795 227 E HN 0.258 nan 8.360 nan 0.000 0.492 228 D N 1.165 121.561 120.400 -0.007 0.000 2.441 228 D HA 0.094 4.734 4.640 -0.000 0.000 0.231 228 D C -1.645 174.629 176.300 -0.043 0.000 1.073 228 D CA -2.510 51.471 54.000 -0.032 0.000 0.850 228 D CB 1.559 42.326 40.800 -0.054 0.000 1.062 228 D HN -0.221 nan 8.370 nan 0.000 0.524 229 P HA -0.186 nan 4.420 nan 0.000 0.219 229 P C 0.866 178.144 177.300 -0.037 0.000 1.146 229 P CA 0.887 63.974 63.100 -0.020 0.000 0.808 229 P CB 0.468 32.162 31.700 -0.010 0.000 0.779 230 K N -0.408 119.962 120.400 -0.050 0.000 2.057 230 K HA -0.024 4.295 4.320 -0.000 0.000 0.206 230 K C 2.179 178.722 176.600 -0.095 0.000 1.050 230 K CA 1.383 57.635 56.287 -0.059 0.000 0.935 230 K CB -1.317 31.151 32.500 -0.053 0.000 0.715 230 K HN 0.173 nan 8.250 nan 0.000 0.439 231 T N 1.466 115.929 114.554 -0.152 0.000 2.777 231 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 231 T C 1.989 176.502 174.700 -0.311 0.000 1.040 231 T CA 1.148 63.072 62.100 -0.294 0.000 1.141 231 T CB -0.098 68.512 68.868 -0.430 0.000 0.868 231 T HN 0.278 nan 8.240 nan 0.000 0.444 232 R N 0.955 121.340 120.500 -0.192 0.000 2.083 232 R HA -0.142 4.197 4.340 -0.000 0.000 0.237 232 R C 2.313 178.643 176.300 0.049 0.000 1.137 232 R CA 1.784 57.874 56.100 -0.017 0.000 0.951 232 R CB -0.136 30.186 30.300 0.037 0.000 0.851 232 R HN 0.482 nan 8.270 nan 0.000 0.434 233 E N -0.037 120.161 120.200 -0.005 0.000 2.051 233 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 233 E C 1.931 178.525 176.600 -0.010 0.000 0.991 233 E CA 1.671 58.066 56.400 -0.008 0.000 0.799 233 E CB -0.058 29.630 29.700 -0.021 0.000 0.748 233 E HN 0.439 nan 8.360 nan 0.000 0.449 234 E N 0.116 120.305 120.200 -0.017 0.000 2.085 234 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 234 E C 1.904 178.536 176.600 0.054 0.000 0.994 234 E CA 1.092 57.489 56.400 -0.005 0.000 0.801 234 E CB -0.187 29.495 29.700 -0.030 0.000 0.743 234 E HN 0.211 nan 8.360 nan 0.000 0.453 235 F N 1.538 121.438 119.950 -0.084 0.000 2.069 235 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 235 F C 1.859 177.668 175.800 0.015 0.000 1.113 235 F CA 1.536 59.539 58.000 0.005 0.000 1.214 235 F CB -0.489 38.569 39.000 0.096 0.000 0.978 235 F HN 0.033 nan 8.300 nan 0.000 0.474 236 L N -0.743 120.361 121.223 -0.198 0.000 2.201 236 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 236 L C 2.297 179.034 176.870 -0.221 0.000 1.105 236 L CA 1.526 56.179 54.840 -0.312 0.000 0.775 236 L CB -1.140 40.831 42.059 -0.147 0.000 0.913 236 L HN 0.178 nan 8.230 nan 0.000 0.440 237 T N -0.063 114.415 114.554 -0.126 0.000 2.770 237 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 237 T C 1.760 176.399 174.700 -0.100 0.000 1.039 237 T CA 0.830 62.874 62.100 -0.093 0.000 1.142 237 T CB -0.004 68.833 68.868 -0.051 0.000 0.868 237 T HN 0.023 nan 8.240 nan 0.000 0.435 238 L N 1.394 122.566 121.223 -0.084 0.000 2.376 238 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 238 L C 2.024 178.828 176.870 -0.110 0.000 1.133 238 L CA 1.145 55.951 54.840 -0.057 0.000 0.816 238 L CB -0.839 41.232 42.059 0.020 0.000 0.933 238 L HN 0.481 nan 8.230 nan 0.000 0.449 239 I N -4.937 115.489 120.570 -0.240 0.000 3.339 239 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 239 I C 1.203 177.116 176.117 -0.340 0.000 1.201 239 I CA -0.027 61.072 61.300 -0.335 0.000 1.434 239 I CB -0.093 37.553 38.000 -0.591 0.000 1.152 239 I HN -0.172 nan 8.210 nan 0.000 0.443 240 R N 3.623 123.953 120.500 -0.284 0.000 4.164 240 R HA 0.267 4.607 4.340 -0.000 0.000 0.195 240 R C -0.127 176.094 176.300 -0.131 0.000 1.712 240 R CA 0.121 56.096 56.100 -0.208 0.000 1.457 240 R CB -0.575 29.622 30.300 -0.171 0.000 1.387 240 R HN 0.626 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.630 115.700 -0.116 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 241 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517