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 2gp0_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPSP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGRAQSQ EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLREXXXXC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RDVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHCSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.508 175.510 -0.004 0.000 1.280 44 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 44 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 45 T N -0.305 114.249 114.554 0.001 0.000 2.791 45 T HA 0.291 4.640 4.350 -0.002 0.000 0.323 45 T C -1.270 173.435 174.700 0.009 0.000 1.082 45 T CA 0.074 62.177 62.100 0.005 0.000 1.084 45 T CB 0.460 69.332 68.868 0.008 0.000 0.992 45 T HN 0.285 nan 8.240 nan 0.000 0.547 46 P HA -0.126 nan 4.420 nan 0.000 0.217 46 P C 1.654 178.962 177.300 0.014 0.000 1.151 46 P CA 1.203 64.306 63.100 0.006 0.000 0.849 46 P CB 0.009 31.710 31.700 0.002 0.000 0.787 47 R N -0.077 120.433 120.500 0.018 0.000 2.073 47 R HA -0.104 4.235 4.340 -0.002 0.000 0.229 47 R C 2.275 178.598 176.300 0.038 0.000 1.120 47 R CA 1.390 57.505 56.100 0.025 0.000 0.967 47 R CB -0.454 29.861 30.300 0.024 0.000 0.862 47 R HN -0.002 nan 8.270 nan 0.000 0.436 48 E N -0.422 119.800 120.200 0.036 0.000 2.085 48 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 48 E C 2.032 178.683 176.600 0.084 0.000 0.994 48 E CA 1.287 57.717 56.400 0.050 0.000 0.801 48 E CB -0.610 29.105 29.700 0.025 0.000 0.743 48 E HN 0.308 nan 8.360 nan 0.000 0.453 49 V N 1.150 121.104 119.914 0.067 0.000 2.261 49 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 49 V C 2.572 178.745 176.094 0.132 0.000 1.047 49 V CA 2.427 64.785 62.300 0.097 0.000 1.015 49 V CB -1.067 30.786 31.823 0.050 0.000 0.642 49 V HN 0.466 nan 8.190 nan 0.000 0.446 50 T N 0.512 115.109 114.554 0.072 0.000 2.652 50 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 50 T C 1.883 176.647 174.700 0.106 0.000 1.039 50 T CA 1.828 63.962 62.100 0.056 0.000 1.153 50 T CB -0.366 68.505 68.868 0.006 0.000 0.863 50 T HN 0.288 nan 8.240 nan 0.000 0.428 51 L N -0.069 121.209 121.223 0.092 0.000 2.046 51 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 51 L C 2.572 179.504 176.870 0.103 0.000 1.077 51 L CA 1.729 56.619 54.840 0.083 0.000 0.747 51 L CB -0.595 41.504 42.059 0.066 0.000 0.896 51 L HN 0.375 nan 8.230 nan 0.000 0.432 52 H N -0.387 118.718 119.070 0.060 0.000 2.321 52 H HA -0.248 4.306 4.556 -0.002 0.000 0.300 52 H C 2.037 177.402 175.328 0.062 0.000 1.087 52 H CA 1.848 57.925 56.048 0.048 0.000 1.319 52 H CB -0.207 29.581 29.762 0.042 0.000 1.379 52 H HN 0.229 nan 8.280 nan 0.000 0.501 53 F N 0.658 120.567 119.950 -0.067 0.000 2.069 53 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 53 F C 2.087 177.805 175.800 -0.136 0.000 1.113 53 F CA 1.786 59.719 58.000 -0.112 0.000 1.214 53 F CB -0.424 38.550 39.000 -0.044 0.000 0.978 53 F HN 0.166 nan 8.300 nan 0.000 0.474 54 L N -0.079 121.250 121.223 0.177 0.000 2.079 54 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 54 L C 2.470 179.297 176.870 -0.073 0.000 1.081 54 L CA 1.428 56.314 54.840 0.077 0.000 0.752 54 L CB -0.633 41.477 42.059 0.085 0.000 0.896 54 L HN 0.089 nan 8.230 nan 0.000 0.433 55 R N -0.812 119.622 120.500 -0.110 0.000 2.236 55 R HA -0.049 4.290 4.340 -0.002 0.000 0.208 55 R C 1.946 178.127 176.300 -0.198 0.000 1.036 55 R CA 1.534 57.559 56.100 -0.126 0.000 1.001 55 R CB -0.078 30.171 30.300 -0.085 0.000 0.896 55 R HN 0.509 nan 8.270 nan 0.000 0.464 56 T N -3.767 110.592 114.554 -0.326 0.000 2.954 56 T HA 0.324 4.673 4.350 -0.002 0.000 0.252 56 T C 0.746 175.229 174.700 -0.363 0.000 0.983 56 T CA -0.058 61.837 62.100 -0.342 0.000 0.941 56 T CB 0.370 68.959 68.868 -0.465 0.000 1.141 56 T HN 0.087 nan 8.240 nan 0.000 0.500 57 A N 0.754 123.251 122.820 -0.539 0.000 2.498 57 A HA 0.641 4.960 4.320 -0.002 0.000 0.239 57 A C 0.726 178.154 177.584 -0.261 0.000 1.068 57 A CA 0.370 52.057 52.037 -0.582 0.000 0.766 57 A CB -0.482 17.854 19.000 -1.107 0.000 1.003 57 A HN 1.081 nan 8.150 nan 0.000 0.497 58 G N -0.169 108.541 108.800 -0.149 0.000 2.667 58 G HA2 0.520 4.479 3.960 -0.002 0.000 0.294 58 G HA3 0.520 4.479 3.960 -0.002 0.000 0.294 58 G C -1.254 173.703 174.900 0.095 0.000 1.467 58 G CA -0.441 44.649 45.100 -0.017 0.000 0.852 58 G HN 1.121 nan 8.290 nan 0.000 0.521 59 H N 1.565 120.649 119.070 0.022 0.000 2.596 59 H HA 0.391 4.946 4.556 -0.002 0.000 0.240 59 H C -2.673 172.684 175.328 0.049 0.000 1.406 59 H CA -1.638 54.440 56.048 0.050 0.000 1.504 59 H CB 1.698 31.520 29.762 0.100 0.000 1.688 59 H HN 0.289 nan 8.280 nan 0.000 0.546 60 P HA 0.034 nan 4.420 nan 0.000 0.267 60 P C -0.698 176.650 177.300 0.081 0.000 1.205 60 P CA 0.206 63.361 63.100 0.092 0.000 0.765 60 P CB 0.906 32.653 31.700 0.077 0.000 0.828 61 L N 2.849 124.077 121.223 0.008 0.000 2.372 61 L HA 0.351 4.690 4.340 -0.002 0.000 0.274 61 L C 0.908 177.795 176.870 0.028 0.000 0.988 61 L CA -0.743 54.096 54.840 -0.002 0.000 0.833 61 L CB 1.774 43.782 42.059 -0.086 0.000 1.236 61 L HN 0.352 nan 8.230 nan 0.000 0.410 62 T N -1.427 113.174 114.554 0.079 0.000 2.855 62 T HA 0.062 4.410 4.350 -0.002 0.000 0.314 62 T C 1.228 175.978 174.700 0.083 0.000 1.077 62 T CA -0.283 61.875 62.100 0.097 0.000 1.095 62 T CB 1.206 70.166 68.868 0.153 0.000 0.987 62 T HN 0.676 nan 8.240 nan 0.000 0.546 63 R N 0.018 120.564 120.500 0.078 0.000 2.119 63 R HA -0.167 4.172 4.340 -0.002 0.000 0.246 63 R C 2.137 178.480 176.300 0.072 0.000 1.146 63 R CA 2.139 58.271 56.100 0.053 0.000 0.962 63 R CB -0.484 29.847 30.300 0.051 0.000 0.863 63 R HN 0.894 nan 8.270 nan 0.000 0.442 64 W N 0.575 121.862 121.300 -0.022 0.000 2.354 64 W HA -0.173 4.486 4.660 -0.002 0.000 0.315 64 W C 2.170 178.679 176.519 -0.016 0.000 1.206 64 W CA 2.253 59.587 57.345 -0.019 0.000 1.290 64 W CB -0.515 28.937 29.460 -0.013 0.000 1.152 64 W HN 0.207 nan 8.180 nan 0.000 0.489 65 A N 0.203 123.117 122.820 0.156 0.000 1.883 65 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 65 A C 1.962 179.426 177.584 -0.199 0.000 1.186 65 A CA 1.889 53.888 52.037 -0.063 0.000 0.624 65 A CB -1.321 17.769 19.000 0.150 0.000 0.822 65 A HN 0.442 nan 8.150 nan 0.000 0.444 66 L N -0.257 120.897 121.223 -0.115 0.000 2.012 66 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 66 L C 2.532 179.291 176.870 -0.185 0.000 1.073 66 L CA 2.502 57.268 54.840 -0.123 0.000 0.748 66 L CB -0.638 41.365 42.059 -0.093 0.000 0.891 66 L HN 0.520 nan 8.230 nan 0.000 0.431 67 Q N -1.518 118.143 119.800 -0.232 0.000 2.123 67 Q HA -0.086 4.253 4.340 -0.002 0.000 0.199 67 Q C 1.915 177.703 176.000 -0.352 0.000 0.966 67 Q CA 1.160 56.808 55.803 -0.258 0.000 0.845 67 Q CB 0.136 28.741 28.738 -0.222 0.000 0.907 67 Q HN 0.399 nan 8.270 nan 0.000 0.439 68 R N -0.867 119.270 120.500 -0.605 0.000 2.310 68 R HA 0.163 4.502 4.340 -0.002 0.000 0.199 68 R C 0.430 176.343 176.300 -0.645 0.000 0.891 68 R CA 0.346 56.006 56.100 -0.733 0.000 1.060 68 R CB 0.604 30.150 30.300 -1.258 0.000 1.188 68 R HN 0.118 nan 8.270 nan 0.000 0.607 69 Q N 1.321 120.726 119.800 -0.658 0.000 2.805 69 Q HA 0.244 4.583 4.340 -0.002 0.000 0.360 69 Q C -2.467 173.431 176.000 -0.171 0.000 0.832 69 Q CA -1.523 54.071 55.803 -0.348 0.000 1.020 69 Q CB 1.456 30.011 28.738 -0.306 0.000 1.444 69 Q HN -0.022 nan 8.270 nan 0.000 0.391 70 P HA 0.231 nan 4.420 nan 0.000 0.273 70 P C -2.527 174.748 177.300 -0.042 0.000 1.250 70 P CA -1.039 62.011 63.100 -0.084 0.000 0.793 70 P CB -0.110 31.540 31.700 -0.084 0.000 1.011 71 P HA 0.025 nan 4.420 nan 0.000 0.268 71 P C 0.242 177.522 177.300 -0.033 0.000 1.208 71 P CA 0.123 63.230 63.100 0.012 0.000 0.777 71 P CB 0.051 31.776 31.700 0.041 0.000 0.875 72 S N 2.459 118.160 115.700 0.001 0.000 2.593 72 S HA 0.189 4.658 4.470 -0.002 0.000 0.269 72 S C -1.664 172.926 174.600 -0.017 0.000 1.334 72 S CA -0.763 57.432 58.200 -0.008 0.000 1.015 72 S CB -0.012 63.195 63.200 0.012 0.000 0.912 72 S HN 0.240 nan 8.310 nan 0.000 0.541 73 P HA -0.116 nan 4.420 nan 0.000 0.216 73 P C 1.442 178.753 177.300 0.018 0.000 1.153 73 P CA 1.201 64.295 63.100 -0.009 0.000 0.858 73 P CB 0.018 31.715 31.700 -0.004 0.000 0.789 74 K N 0.204 120.619 120.400 0.024 0.000 2.032 74 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 74 K C 2.188 178.821 176.600 0.056 0.000 1.048 74 K CA 1.736 58.046 56.287 0.038 0.000 0.927 74 K CB -0.902 31.617 32.500 0.032 0.000 0.712 74 K HN 0.131 nan 8.250 nan 0.000 0.441 75 Q N -0.276 119.557 119.800 0.056 0.000 2.084 75 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 75 Q C 2.123 178.196 176.000 0.123 0.000 0.978 75 Q CA 1.541 57.394 55.803 0.084 0.000 0.844 75 Q CB -0.117 28.675 28.738 0.089 0.000 0.898 75 Q HN 0.284 nan 8.270 nan 0.000 0.426 76 L N 0.483 121.764 121.223 0.096 0.000 2.083 76 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 76 L C 2.168 179.189 176.870 0.252 0.000 1.083 76 L CA 1.193 56.132 54.840 0.165 0.000 0.752 76 L CB -0.413 41.631 42.059 -0.026 0.000 0.899 76 L HN 0.276 nan 8.230 nan 0.000 0.433 77 E N 0.167 120.461 120.200 0.157 0.000 2.051 77 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 77 E C 2.093 178.788 176.600 0.157 0.000 0.991 77 E CA 1.383 57.877 56.400 0.157 0.000 0.799 77 E CB -0.037 29.721 29.700 0.097 0.000 0.748 77 E HN 0.528 nan 8.360 nan 0.000 0.449 78 E N 0.544 120.814 120.200 0.117 0.000 2.106 78 E HA -0.200 4.148 4.350 -0.002 0.000 0.192 78 E C 2.084 178.736 176.600 0.086 0.000 0.984 78 E CA 0.739 57.190 56.400 0.084 0.000 0.806 78 E CB 0.007 29.747 29.700 0.067 0.000 0.750 78 E HN 0.258 nan 8.360 nan 0.000 0.458 79 E N 0.494 120.779 120.200 0.142 0.000 2.031 79 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 79 E C 1.859 178.481 176.600 0.035 0.000 0.994 79 E CA 0.927 57.422 56.400 0.158 0.000 0.800 79 E CB -0.153 29.730 29.700 0.304 0.000 0.752 79 E HN 0.174 nan 8.360 nan 0.000 0.447 80 F N 1.288 121.139 119.950 -0.165 0.000 2.095 80 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 80 F C 1.945 177.613 175.800 -0.220 0.000 1.104 80 F CA 1.499 59.259 58.000 -0.400 0.000 1.232 80 F CB -0.251 38.513 39.000 -0.393 0.000 0.987 80 F HN 0.036 nan 8.300 nan 0.000 0.475 81 L N -0.083 121.062 121.223 -0.129 0.000 2.127 81 L HA -0.250 4.089 4.340 -0.002 0.000 0.211 81 L C 2.267 178.977 176.870 -0.267 0.000 1.089 81 L CA 1.502 56.237 54.840 -0.176 0.000 0.757 81 L CB -0.589 41.453 42.059 -0.030 0.000 0.899 81 L HN 0.098 nan 8.230 nan 0.000 0.434 82 K N 0.008 120.261 120.400 -0.244 0.000 2.365 82 K HA 0.053 4.372 4.320 -0.002 0.000 0.199 82 K C 0.530 176.768 176.600 -0.604 0.000 1.045 82 K CA 0.309 56.400 56.287 -0.327 0.000 0.962 82 K CB 0.037 32.445 32.500 -0.153 0.000 0.759 82 K HN 0.247 nan 8.250 nan 0.000 0.469 83 I N 3.487 123.746 120.570 -0.518 0.000 2.505 83 I HA 0.043 4.212 4.170 -0.002 0.000 0.287 83 I C -2.178 173.635 176.117 -0.506 0.000 1.104 83 I CA -2.078 58.924 61.300 -0.496 0.000 1.387 83 I CB 0.074 37.842 38.000 -0.387 0.000 1.404 83 I HN -0.168 nan 8.210 nan 0.000 0.528 84 P HA 0.035 nan 4.420 nan 0.000 0.269 84 P C 0.686 177.809 177.300 -0.295 0.000 1.215 84 P CA -0.242 62.659 63.100 -0.332 0.000 0.780 84 P CB 0.790 32.341 31.700 -0.249 0.000 0.898 85 S N 1.545 117.068 115.700 -0.295 0.000 2.387 85 S HA -0.150 4.319 4.470 -0.002 0.000 0.226 85 S C 1.139 175.462 174.600 -0.462 0.000 1.026 85 S CA 0.976 58.901 58.200 -0.459 0.000 0.972 85 S CB -1.107 61.793 63.200 -0.500 0.000 0.814 85 S HN 0.547 nan 8.310 nan 0.000 0.477 86 N N -0.094 118.459 118.700 -0.245 0.000 2.714 86 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 86 N C -1.038 174.420 175.510 -0.087 0.000 1.117 86 N CA 0.405 53.377 53.050 -0.130 0.000 0.719 86 N CB -2.365 36.061 38.487 -0.101 0.000 1.081 86 N HN 0.429 nan 8.380 nan 0.000 0.557 87 F N -0.277 119.665 119.950 -0.013 0.000 2.553 87 F HA 0.140 4.666 4.527 -0.002 0.000 0.356 87 F C 1.316 177.118 175.800 0.004 0.000 1.142 87 F CA -0.313 57.686 58.000 -0.002 0.000 1.322 87 F CB 0.322 39.319 39.000 -0.004 0.000 1.126 87 F HN -0.011 nan 8.300 nan 0.000 0.599 88 V N 0.168 120.235 119.914 0.255 0.000 2.472 88 V HA 0.605 4.724 4.120 -0.002 0.000 0.290 88 V C -0.046 176.105 176.094 0.095 0.000 1.037 88 V CA -1.075 61.303 62.300 0.130 0.000 0.908 88 V CB 1.019 32.895 31.823 0.088 0.000 0.985 88 V HN 0.668 nan 8.190 nan 0.000 0.454 89 S N 4.647 120.387 115.700 0.068 0.000 2.592 89 S HA 0.328 4.796 4.470 -0.002 0.000 0.271 89 S C -1.725 172.903 174.600 0.045 0.000 1.326 89 S CA -0.726 57.502 58.200 0.046 0.000 1.024 89 S CB 1.079 64.302 63.200 0.039 0.000 0.921 89 S HN 0.757 nan 8.310 nan 0.000 0.527 90 P HA -0.172 nan 4.420 nan 0.000 0.219 90 P C 1.380 178.722 177.300 0.070 0.000 1.146 90 P CA 0.912 64.061 63.100 0.083 0.000 0.808 90 P CB -0.055 31.693 31.700 0.080 0.000 0.779 91 E N -0.475 119.752 120.200 0.045 0.000 2.338 91 E HA -0.180 4.169 4.350 -0.002 0.000 0.197 91 E C 0.653 177.273 176.600 0.034 0.000 1.007 91 E CA 1.022 57.444 56.400 0.036 0.000 0.849 91 E CB -0.708 29.008 29.700 0.026 0.000 0.774 91 E HN 0.223 nan 8.360 nan 0.000 0.506 92 D N 0.710 121.131 120.400 0.035 0.000 2.333 92 D HA 0.140 4.779 4.640 -0.002 0.000 0.208 92 D C 0.355 176.669 176.300 0.023 0.000 0.984 92 D CA 0.380 54.398 54.000 0.030 0.000 0.873 92 D CB 0.357 41.177 40.800 0.034 0.000 0.935 92 D HN 0.193 nan 8.370 nan 0.000 0.521 93 L N 1.127 122.360 121.223 0.015 0.000 2.296 93 L HA 0.265 4.604 4.340 -0.002 0.000 0.286 93 L C -0.265 176.625 176.870 0.033 0.000 1.023 93 L CA -0.627 54.208 54.840 -0.009 0.000 0.812 93 L CB 1.704 43.680 42.059 -0.140 0.000 1.223 93 L HN -0.282 nan 8.230 nan 0.000 0.421 94 D N 5.133 125.552 120.400 0.033 0.000 2.540 94 D HA 0.396 5.035 4.640 -0.002 0.000 0.251 94 D C -0.659 175.669 176.300 0.047 0.000 1.159 94 D CA -0.075 53.952 54.000 0.043 0.000 0.974 94 D CB 0.173 40.992 40.800 0.032 0.000 0.996 94 D HN 0.276 nan 8.370 nan 0.000 0.512 95 I N 3.471 124.086 120.570 0.074 0.000 2.563 95 I HA 0.292 4.461 4.170 -0.002 0.000 0.276 95 I C -2.253 173.888 176.117 0.042 0.000 1.074 95 I CA -2.002 59.328 61.300 0.050 0.000 1.124 95 I CB 1.727 39.715 38.000 -0.018 0.000 1.225 95 I HN 0.058 nan 8.210 nan 0.000 0.482 96 P HA 0.158 nan 4.420 nan 0.000 0.265 96 P C 1.031 178.278 177.300 -0.087 0.000 1.193 96 P CA 0.618 63.689 63.100 -0.048 0.000 0.765 96 P CB 0.771 32.455 31.700 -0.027 0.000 0.823 97 G N 2.710 111.415 108.800 -0.159 0.000 2.176 97 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.253 97 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.253 97 G C 0.954 175.729 174.900 -0.209 0.000 0.979 97 G CA 0.740 45.748 45.100 -0.153 0.000 0.641 97 G HN 0.790 nan 8.290 nan 0.000 0.530 98 H N -0.345 118.539 119.070 -0.310 0.000 2.421 98 H HA 0.365 4.920 4.556 -0.002 0.000 0.298 98 H C 2.595 177.728 175.328 -0.325 0.000 1.087 98 H CA 2.124 57.799 56.048 -0.623 0.000 1.330 98 H CB -0.768 28.248 29.762 -1.243 0.000 1.388 98 H HN 0.793 nan 8.280 nan 0.000 0.526 99 A N 0.964 123.452 122.820 -0.553 0.000 1.986 99 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 99 A C 2.609 180.139 177.584 -0.090 0.000 1.171 99 A CA 2.160 54.042 52.037 -0.258 0.000 0.640 99 A CB -1.135 17.681 19.000 -0.306 0.000 0.811 99 A HN 0.745 nan 8.150 nan 0.000 0.451 100 S N -0.689 114.959 115.700 -0.086 0.000 2.474 100 S HA -0.056 4.412 4.470 -0.002 0.000 0.235 100 S C 1.329 175.940 174.600 0.019 0.000 0.997 100 S CA 1.352 59.532 58.200 -0.033 0.000 0.949 100 S CB -0.188 62.994 63.200 -0.031 0.000 0.766 100 S HN 0.636 nan 8.310 nan 0.000 0.517 101 K N 0.849 121.296 120.400 0.078 0.000 2.373 101 K HA 0.256 4.574 4.320 -0.002 0.000 0.202 101 K C -0.874 175.845 176.600 0.198 0.000 1.025 101 K CA -0.120 56.266 56.287 0.164 0.000 1.115 101 K CB 0.418 33.108 32.500 0.317 0.000 0.858 101 K HN 0.318 nan 8.250 nan 0.000 0.525 102 D N 0.773 121.264 120.400 0.152 0.000 2.193 102 D HA 0.103 4.742 4.640 -0.002 0.000 0.244 102 D C 0.520 176.807 176.300 -0.021 0.000 1.064 102 D CA -0.196 53.879 54.000 0.125 0.000 0.845 102 D CB 1.872 42.781 40.800 0.182 0.000 1.148 102 D HN -0.058 nan 8.370 nan 0.000 0.464 103 R N 1.862 122.300 120.500 -0.104 0.000 2.090 103 R HA -0.067 4.272 4.340 -0.002 0.000 0.228 103 R C -0.249 175.681 176.300 -0.617 0.000 1.110 103 R CA 1.116 56.980 56.100 -0.393 0.000 0.973 103 R CB 0.232 30.226 30.300 -0.511 0.000 0.869 103 R HN 0.394 nan 8.270 nan 0.000 0.440 104 Y N -1.417 118.899 120.300 0.027 0.000 2.391 104 Y HA 0.308 4.857 4.550 -0.001 0.000 0.341 104 Y C 0.883 176.785 175.900 0.004 0.000 0.965 104 Y CA -0.426 57.678 58.100 0.007 0.000 1.067 104 Y CB 1.840 40.298 38.460 -0.004 0.000 1.199 104 Y HN -0.126 nan 8.280 nan 0.000 0.450 105 K N -0.223 120.250 120.400 0.121 0.000 2.147 105 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 105 K C 1.516 178.141 176.600 0.042 0.000 1.049 105 K CA 2.195 58.522 56.287 0.067 0.000 0.936 105 K CB -1.167 31.350 32.500 0.029 0.000 0.722 105 K HN 0.833 nan 8.250 nan 0.000 0.446 106 T N -2.070 112.478 114.554 -0.011 0.000 3.081 106 T HA 0.308 4.657 4.350 -0.002 0.000 0.255 106 T C 0.705 175.252 174.700 -0.255 0.000 1.113 106 T CA -0.022 61.988 62.100 -0.149 0.000 1.082 106 T CB -0.352 68.365 68.868 -0.252 0.000 0.939 106 T HN 0.318 nan 8.240 nan 0.000 0.506 107 I N 2.311 122.828 120.570 -0.089 0.000 2.337 107 I HA 0.430 4.599 4.170 -0.002 0.000 0.285 107 I C -0.652 175.523 176.117 0.096 0.000 1.041 107 I CA -0.664 60.620 61.300 -0.027 0.000 1.199 107 I CB 0.988 39.020 38.000 0.053 0.000 1.370 107 I HN 0.102 nan 8.210 nan 0.000 0.470 108 L N 7.860 129.145 121.223 0.102 0.000 2.370 108 L HA 0.621 4.960 4.340 -0.002 0.000 0.266 108 L C -2.431 174.504 176.870 0.107 0.000 1.002 108 L CA -1.999 52.905 54.840 0.106 0.000 0.818 108 L CB 2.514 44.607 42.059 0.056 0.000 1.325 108 L HN 0.283 nan 8.230 nan 0.000 0.418 109 P HA 0.136 nan 4.420 nan 0.000 0.282 109 P C -1.199 176.129 177.300 0.046 0.000 1.262 109 P CA -0.537 62.585 63.100 0.037 0.000 0.773 109 P CB 0.447 32.121 31.700 -0.043 0.000 0.879 110 N N 5.757 124.490 118.700 0.054 0.000 2.359 110 N HA -0.041 4.698 4.740 -0.002 0.000 0.261 110 N C -1.151 174.385 175.510 0.044 0.000 1.267 110 N CA -0.633 52.448 53.050 0.052 0.000 0.864 110 N CB -0.362 38.154 38.487 0.049 0.000 1.063 110 N HN 0.372 nan 8.380 nan 0.000 0.474 111 P HA -0.170 nan 4.420 nan 0.000 0.218 111 P C 0.533 177.865 177.300 0.053 0.000 1.149 111 P CA 1.288 64.416 63.100 0.046 0.000 0.817 111 P CB 0.320 32.045 31.700 0.041 0.000 0.785 112 Q N 0.298 120.129 119.800 0.052 0.000 2.291 112 Q HA -0.069 4.270 4.340 -0.002 0.000 0.206 112 Q C 1.716 177.764 176.000 0.081 0.000 0.976 112 Q CA 1.841 57.678 55.803 0.056 0.000 0.875 112 Q CB -0.677 28.088 28.738 0.044 0.000 0.927 112 Q HN 0.423 nan 8.270 nan 0.000 0.450 113 S N -1.912 113.847 115.700 0.099 0.000 2.893 113 S HA 0.217 4.686 4.470 -0.002 0.000 0.258 113 S C 0.262 174.951 174.600 0.149 0.000 1.034 113 S CA -0.767 57.536 58.200 0.172 0.000 1.167 113 S CB 0.285 63.566 63.200 0.134 0.000 1.137 113 S HN 0.172 nan 8.310 nan 0.000 0.650 114 R N 1.810 122.351 120.500 0.068 0.000 2.585 114 R HA 0.284 4.622 4.340 -0.002 0.000 0.275 114 R C -0.705 175.538 176.300 -0.096 0.000 1.018 114 R CA -0.018 56.060 56.100 -0.035 0.000 1.072 114 R CB 0.355 30.653 30.300 -0.003 0.000 0.953 114 R HN 0.200 nan 8.270 nan 0.000 0.419 115 V N 5.762 125.472 119.914 -0.341 0.000 2.439 115 V HA 0.071 4.190 4.120 -0.002 0.000 0.271 115 V C 0.075 176.061 176.094 -0.179 0.000 1.040 115 V CA -0.424 61.613 62.300 -0.438 0.000 1.002 115 V CB 0.550 31.995 31.823 -0.629 0.000 1.000 115 V HN 0.795 nan 8.190 nan 0.000 0.477 116 C N 6.629 125.908 119.300 -0.035 0.000 2.295 116 C HA 0.518 4.977 4.460 -0.002 0.000 0.331 116 C C 0.369 175.365 174.990 0.010 0.000 1.280 116 C CA -1.002 58.018 59.018 0.003 0.000 1.746 116 C CB 0.201 27.974 27.740 0.055 0.000 2.328 116 C HN 0.723 nan 8.230 nan 0.000 0.521 117 L N 3.330 124.557 121.223 0.007 0.000 2.278 117 L HA 0.308 4.647 4.340 -0.002 0.000 0.287 117 L C 1.489 178.389 176.870 0.049 0.000 1.072 117 L CA 0.185 55.040 54.840 0.025 0.000 0.819 117 L CB 0.619 42.691 42.059 0.022 0.000 1.176 117 L HN 1.053 nan 8.230 nan 0.000 0.435 118 G N 2.628 111.462 108.800 0.057 0.000 2.650 118 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.214 118 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.214 118 G C 0.946 175.879 174.900 0.056 0.000 1.136 118 G CA -0.265 44.869 45.100 0.058 0.000 0.789 118 G HN 0.685 nan 8.290 nan 0.000 0.536 119 R N -1.058 119.478 120.500 0.061 0.000 3.770 119 R HA -0.242 4.097 4.340 -0.002 0.000 0.305 119 R C 1.678 177.999 176.300 0.034 0.000 1.184 119 R CA 0.828 56.959 56.100 0.051 0.000 0.823 119 R CB -2.547 27.780 30.300 0.045 0.000 1.285 119 R HN 0.580 nan 8.270 nan 0.000 0.499 120 A N 0.442 123.289 122.820 0.045 0.000 1.958 120 A HA -0.234 4.085 4.320 -0.002 0.000 0.221 120 A C 1.900 179.463 177.584 -0.035 0.000 1.178 120 A CA 1.898 53.955 52.037 0.032 0.000 0.642 120 A CB -0.091 18.952 19.000 0.072 0.000 0.816 120 A HN 0.425 nan 8.150 nan 0.000 0.453 121 Q N -1.012 118.720 119.800 -0.113 0.000 2.247 121 Q HA 0.220 4.559 4.340 -0.002 0.000 0.211 121 Q C 0.508 176.381 176.000 -0.212 0.000 0.861 121 Q CA 0.603 56.199 55.803 -0.345 0.000 0.949 121 Q CB 0.639 28.950 28.738 -0.711 0.000 1.115 121 Q HN 0.737 nan 8.270 nan 0.000 0.507 122 S N -2.727 112.925 115.700 -0.080 0.000 2.720 122 S HA 0.634 5.103 4.470 -0.002 0.000 0.287 122 S C 0.017 174.615 174.600 -0.004 0.000 1.168 122 S CA -0.084 58.091 58.200 -0.042 0.000 0.832 122 S CB 1.022 64.216 63.200 -0.011 0.000 1.166 122 S HN -0.073 nan 8.310 nan 0.000 0.493 123 Q N -0.296 119.508 119.800 0.007 0.000 2.179 123 Q HA 0.378 4.717 4.340 -0.002 0.000 0.213 123 Q C 0.151 176.167 176.000 0.026 0.000 0.833 123 Q CA -0.220 55.593 55.803 0.016 0.000 0.990 123 Q CB -0.322 28.423 28.738 0.012 0.000 1.132 123 Q HN 0.727 nan 8.270 nan 0.000 0.493 124 E N 1.095 121.316 120.200 0.034 0.000 2.415 124 E HA 0.311 4.660 4.350 -0.002 0.000 0.262 124 E C -0.253 176.374 176.600 0.046 0.000 1.038 124 E CA 0.649 57.075 56.400 0.045 0.000 0.921 124 E CB 0.330 30.066 29.700 0.060 0.000 0.950 124 E HN 0.704 nan 8.360 nan 0.000 0.438 125 D N 0.824 121.252 120.400 0.045 0.000 2.382 125 D HA 0.437 5.076 4.640 -0.002 0.000 0.245 125 D C 0.921 177.257 176.300 0.060 0.000 1.120 125 D CA 0.245 54.272 54.000 0.045 0.000 0.890 125 D CB 0.439 41.261 40.800 0.036 0.000 1.201 125 D HN 0.596 nan 8.370 nan 0.000 0.433 126 G N 0.868 109.703 108.800 0.059 0.000 2.752 126 G HA2 0.001 3.960 3.960 -0.002 0.000 0.234 126 G HA3 0.001 3.960 3.960 -0.002 0.000 0.234 126 G C 0.345 175.299 174.900 0.089 0.000 1.367 126 G CA 0.700 45.845 45.100 0.075 0.000 0.879 126 G HN 1.462 nan 8.290 nan 0.000 0.563 127 D N -2.039 118.430 120.400 0.114 0.000 2.620 127 D HA 0.272 4.911 4.640 -0.002 0.000 0.260 127 D C -0.092 176.276 176.300 0.114 0.000 1.367 127 D CA -0.329 53.730 54.000 0.099 0.000 0.805 127 D CB -0.140 40.709 40.800 0.081 0.000 1.096 127 D HN 0.550 nan 8.370 nan 0.000 0.488 128 Y N 1.125 121.438 120.300 0.022 0.000 2.326 128 Y HA 0.570 5.118 4.550 -0.002 0.000 0.337 128 Y C -0.850 175.051 175.900 0.003 0.000 1.023 128 Y CA -0.955 57.153 58.100 0.014 0.000 1.143 128 Y CB 0.837 39.321 38.460 0.041 0.000 1.183 128 Y HN 0.061 nan 8.280 nan 0.000 0.485 129 I N 6.075 126.214 120.570 -0.719 0.000 2.722 129 I HA 0.285 4.454 4.170 -0.002 0.000 0.295 129 I C -1.275 174.285 176.117 -0.928 0.000 1.161 129 I CA -0.880 60.032 61.300 -0.647 0.000 1.032 129 I CB 1.572 39.388 38.000 -0.306 0.000 1.244 129 I HN 0.626 nan 8.210 nan 0.000 0.421 130 N N 6.338 124.671 118.700 -0.612 0.000 2.466 130 N HA 0.521 5.260 4.740 -0.002 0.000 0.263 130 N C -1.238 174.139 175.510 -0.222 0.000 1.178 130 N CA 0.261 53.097 53.050 -0.357 0.000 0.983 130 N CB 0.348 38.795 38.487 -0.067 0.000 1.331 130 N HN 0.686 nan 8.380 nan 0.000 0.500 131 A N 3.123 125.793 122.820 -0.250 0.000 2.577 131 A HA 0.540 4.859 4.320 -0.002 0.000 0.297 131 A C -1.325 176.121 177.584 -0.230 0.000 1.060 131 A CA -0.904 51.006 52.037 -0.212 0.000 0.697 131 A CB 0.931 19.772 19.000 -0.264 0.000 1.281 131 A HN 0.601 nan 8.150 nan 0.000 0.402 132 N N 0.117 118.710 118.700 -0.178 0.000 2.225 132 N HA 0.596 5.334 4.740 -0.002 0.000 0.298 132 N C -1.440 173.984 175.510 -0.144 0.000 1.076 132 N CA -0.453 52.507 53.050 -0.150 0.000 0.792 132 N CB 1.071 39.542 38.487 -0.027 0.000 1.498 132 N HN 0.561 nan 8.380 nan 0.000 0.474 133 Y N 1.295 121.596 120.300 0.001 0.000 2.610 133 Y HA 0.132 4.681 4.550 -0.002 0.000 0.332 133 Y C 0.330 176.258 175.900 0.047 0.000 1.201 133 Y CA 0.158 58.270 58.100 0.019 0.000 1.465 133 Y CB 0.277 38.739 38.460 0.004 0.000 1.283 133 Y HN 0.223 nan 8.280 nan 0.000 0.563 134 I N 3.783 124.506 120.570 0.256 0.000 2.498 134 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 134 I C 0.022 176.286 176.117 0.245 0.000 1.032 134 I CA -1.336 60.095 61.300 0.219 0.000 1.073 134 I CB 1.787 39.918 38.000 0.218 0.000 1.251 134 I HN 0.590 nan 8.210 nan 0.000 0.426 135 R N 2.407 123.008 120.500 0.168 0.000 2.582 135 R HA 0.532 4.871 4.340 -0.002 0.000 0.271 135 R C 0.678 177.102 176.300 0.208 0.000 1.078 135 R CA -0.159 56.020 56.100 0.131 0.000 1.127 135 R CB 1.059 31.396 30.300 0.062 0.000 1.038 135 R HN 0.871 nan 8.270 nan 0.000 0.500 136 G N 0.693 109.596 108.800 0.173 0.000 2.782 136 G HA2 0.043 4.002 3.960 -0.002 0.000 0.201 136 G HA3 0.043 4.002 3.960 -0.002 0.000 0.201 136 G C -1.173 173.824 174.900 0.161 0.000 1.374 136 G CA -0.489 44.761 45.100 0.250 0.000 1.039 136 G HN 0.571 nan 8.290 nan 0.000 0.576 137 Y N 0.881 121.215 120.300 0.058 0.000 2.805 137 Y HA 0.136 4.685 4.550 -0.002 0.000 0.331 137 Y C 1.038 176.941 175.900 0.006 0.000 1.241 137 Y CA 1.164 59.275 58.100 0.018 0.000 1.546 137 Y CB 0.254 38.715 38.460 0.002 0.000 1.248 137 Y HN 0.658 nan 8.280 nan 0.000 0.559 138 D N 3.915 123.913 120.400 -0.670 0.000 3.076 138 D HA -0.194 4.444 4.640 -0.002 0.000 0.218 138 D C 0.951 177.120 176.300 -0.219 0.000 1.156 138 D CA 1.891 55.566 54.000 -0.542 0.000 0.921 138 D CB -1.423 39.000 40.800 -0.629 0.000 1.113 138 D HN 1.364 nan 8.370 nan 0.000 0.418 139 G N 0.231 108.955 108.800 -0.128 0.000 2.141 139 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.242 139 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.242 139 G C 0.275 175.154 174.900 -0.035 0.000 0.982 139 G CA 0.697 45.760 45.100 -0.063 0.000 0.662 139 G HN 0.672 nan 8.290 nan 0.000 0.527 140 K N 1.234 121.620 120.400 -0.022 0.000 2.447 140 K HA 0.242 4.561 4.320 -0.002 0.000 0.281 140 K C 0.503 177.096 176.600 -0.011 0.000 1.031 140 K CA 0.045 56.325 56.287 -0.012 0.000 1.019 140 K CB 0.191 32.698 32.500 0.011 0.000 0.918 140 K HN 0.481 nan 8.250 nan 0.000 0.476 141 E N 3.875 124.055 120.200 -0.033 0.000 2.354 141 E HA 0.012 4.361 4.350 -0.002 0.000 0.269 141 E C -0.482 176.084 176.600 -0.057 0.000 1.036 141 E CA -0.108 56.265 56.400 -0.045 0.000 0.876 141 E CB 0.670 30.323 29.700 -0.078 0.000 1.009 141 E HN 0.507 nan 8.360 nan 0.000 0.416 142 K N 0.514 120.898 120.400 -0.026 0.000 3.117 142 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 142 K C 0.701 177.281 176.600 -0.034 0.000 1.098 142 K CA 0.088 56.374 56.287 -0.001 0.000 0.785 142 K CB -1.943 30.476 32.500 -0.135 0.000 1.242 142 K HN 0.309 nan 8.250 nan 0.000 0.491 143 V N -0.762 119.101 119.914 -0.084 0.000 2.427 143 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 143 V C 1.018 176.776 176.094 -0.561 0.000 1.051 143 V CA 1.557 63.646 62.300 -0.352 0.000 1.048 143 V CB -0.431 31.126 31.823 -0.444 0.000 0.666 143 V HN 0.299 nan 8.190 nan 0.000 0.456 144 Y N -2.284 118.059 120.300 0.071 0.000 2.602 144 Y HA 0.692 5.241 4.550 -0.002 0.000 0.342 144 Y C -0.305 175.638 175.900 0.072 0.000 1.029 144 Y CA -1.191 56.950 58.100 0.068 0.000 1.080 144 Y CB 1.702 40.206 38.460 0.074 0.000 1.284 144 Y HN -0.195 nan 8.280 nan 0.000 0.485 145 I N 1.914 122.598 120.570 0.190 0.000 2.410 145 I HA 0.571 4.740 4.170 -0.002 0.000 0.286 145 I C -0.634 175.522 176.117 0.064 0.000 1.009 145 I CA -0.835 60.496 61.300 0.053 0.000 1.111 145 I CB 1.420 39.370 38.000 -0.082 0.000 1.262 145 I HN 0.734 nan 8.210 nan 0.000 0.443 146 A N 4.676 127.519 122.820 0.039 0.000 2.301 146 A HA 0.752 5.071 4.320 -0.002 0.000 0.298 146 A C -0.161 177.420 177.584 -0.004 0.000 1.185 146 A CA -0.176 51.877 52.037 0.027 0.000 0.830 146 A CB 1.111 20.123 19.000 0.020 0.000 1.112 146 A HN 0.644 nan 8.150 nan 0.000 0.508 147 T N 0.833 115.402 114.554 0.025 0.000 2.816 147 T HA 0.479 4.827 4.350 -0.002 0.000 0.299 147 T C -0.630 174.092 174.700 0.037 0.000 1.230 147 T CA -0.563 61.537 62.100 -0.000 0.000 1.007 147 T CB 1.152 70.000 68.868 -0.034 0.000 1.289 147 T HN 0.900 nan 8.240 nan 0.000 0.508 148 Q N 1.259 121.061 119.800 0.003 0.000 2.368 148 Q HA 0.553 4.892 4.340 -0.002 0.000 0.237 148 Q C 0.627 176.561 176.000 -0.110 0.000 0.987 148 Q CA -0.724 55.085 55.803 0.010 0.000 0.896 148 Q CB 0.178 28.929 28.738 0.021 0.000 1.241 148 Q HN 0.783 nan 8.270 nan 0.000 0.485 149 G N 2.152 110.907 108.800 -0.074 0.000 2.353 149 G HA2 0.231 4.190 3.960 -0.002 0.000 0.239 149 G HA3 0.231 4.190 3.960 -0.002 0.000 0.239 149 G C -2.228 172.455 174.900 -0.362 0.000 1.295 149 G CA -0.901 44.013 45.100 -0.311 0.000 0.884 149 G HN 0.555 nan 8.290 nan 0.000 0.537 150 P HA 0.018 nan 4.420 nan 0.000 0.266 150 P C 0.245 177.421 177.300 -0.208 0.000 1.195 150 P CA 0.360 63.201 63.100 -0.431 0.000 0.768 150 P CB 0.580 31.887 31.700 -0.655 0.000 0.838 151 M N 4.289 123.814 119.600 -0.125 0.000 2.267 151 M HA 0.235 4.714 4.480 -0.002 0.000 0.303 151 M C -1.299 174.980 176.300 -0.035 0.000 1.164 151 M CA -1.877 53.382 55.300 -0.068 0.000 1.060 151 M CB 0.039 32.606 32.600 -0.055 0.000 1.455 151 M HN 0.151 nan 8.290 nan 0.000 0.483 152 P HA -0.182 nan 4.420 nan 0.000 0.216 152 P C 0.576 177.900 177.300 0.041 0.000 1.150 152 P CA 1.362 64.476 63.100 0.024 0.000 0.843 152 P CB -0.260 31.452 31.700 0.021 0.000 0.787 153 N N -1.296 117.420 118.700 0.027 0.000 2.521 153 N HA -0.039 4.700 4.740 -0.002 0.000 0.188 153 N C 0.692 176.232 175.510 0.051 0.000 1.146 153 N CA 1.311 54.387 53.050 0.042 0.000 0.893 153 N CB -0.936 37.569 38.487 0.031 0.000 0.975 153 N HN 0.217 nan 8.380 nan 0.000 0.451 154 T N -4.429 110.143 114.554 0.030 0.000 3.111 154 T HA 0.247 4.596 4.350 -0.002 0.000 0.284 154 T C 1.450 176.157 174.700 0.012 0.000 0.983 154 T CA -0.225 61.890 62.100 0.024 0.000 0.900 154 T CB -0.250 68.614 68.868 -0.006 0.000 1.132 154 T HN -0.133 nan 8.240 nan 0.000 0.531 155 V N 2.080 122.012 119.914 0.031 0.000 2.287 155 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 155 V C 2.918 179.128 176.094 0.193 0.000 1.053 155 V CA 2.452 64.776 62.300 0.040 0.000 1.027 155 V CB -1.017 30.904 31.823 0.163 0.000 0.646 155 V HN 0.561 nan 8.190 nan 0.000 0.447 156 S N -0.333 115.536 115.700 0.283 0.000 2.368 156 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 156 S C 1.753 176.522 174.600 0.283 0.000 1.030 156 S CA 1.498 59.920 58.200 0.370 0.000 0.999 156 S CB -0.455 62.924 63.200 0.298 0.000 0.844 156 S HN 0.625 nan 8.310 nan 0.000 0.459 157 D N 0.860 121.358 120.400 0.163 0.000 2.104 157 D HA -0.116 4.523 4.640 -0.002 0.000 0.194 157 D C 1.591 177.902 176.300 0.019 0.000 0.994 157 D CA 0.917 54.971 54.000 0.090 0.000 0.830 157 D CB -0.446 40.382 40.800 0.047 0.000 0.959 157 D HN 0.388 nan 8.370 nan 0.000 0.452 158 F N 0.050 119.879 119.950 -0.201 0.000 2.069 158 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 158 F C 2.176 177.740 175.800 -0.393 0.000 1.113 158 F CA 1.668 59.415 58.000 -0.421 0.000 1.214 158 F CB -0.522 38.040 39.000 -0.731 0.000 0.978 158 F HN -0.008 nan 8.300 nan 0.000 0.474 159 W N 0.915 122.228 121.300 0.020 0.000 2.363 159 W HA -0.127 4.532 4.660 -0.002 0.000 0.296 159 W C 2.449 178.754 176.519 -0.357 0.000 1.212 159 W CA 1.172 58.430 57.345 -0.144 0.000 1.260 159 W CB -0.482 28.993 29.460 0.025 0.000 1.131 159 W HN 0.049 nan 8.180 nan 0.000 0.530 160 E N 0.059 120.333 120.200 0.123 0.000 2.085 160 E HA -0.317 4.032 4.350 -0.002 0.000 0.194 160 E C 2.061 178.663 176.600 0.004 0.000 0.994 160 E CA 1.751 58.242 56.400 0.152 0.000 0.801 160 E CB -0.501 29.347 29.700 0.247 0.000 0.743 160 E HN 0.343 nan 8.360 nan 0.000 0.453 161 M N 0.648 120.171 119.600 -0.128 0.000 2.086 161 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 161 M C 2.262 178.418 176.300 -0.241 0.000 1.067 161 M CA 1.341 56.514 55.300 -0.212 0.000 1.116 161 M CB 0.033 32.424 32.600 -0.348 0.000 1.348 161 M HN -0.019 nan 8.290 nan 0.000 0.407 162 V N -0.046 119.659 119.914 -0.348 0.000 2.332 162 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 162 V C 2.092 178.131 176.094 -0.091 0.000 1.055 162 V CA 2.199 64.355 62.300 -0.240 0.000 1.038 162 V CB -0.966 30.765 31.823 -0.153 0.000 0.651 162 V HN 0.749 nan 8.190 nan 0.000 0.450 163 W N 0.628 121.764 121.300 -0.274 0.000 2.353 163 W HA -0.272 4.387 4.660 -0.001 0.000 0.319 163 W C 2.603 179.066 176.519 -0.093 0.000 1.207 163 W CA 2.300 59.514 57.345 -0.220 0.000 1.291 163 W CB -0.468 28.754 29.460 -0.397 0.000 1.159 163 W HN 0.344 nan 8.180 nan 0.000 0.478 164 Q N 0.146 120.013 119.800 0.111 0.000 2.112 164 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 164 Q C 1.554 177.524 176.000 -0.049 0.000 0.987 164 Q CA 1.962 57.799 55.803 0.057 0.000 0.858 164 Q CB -0.290 28.500 28.738 0.088 0.000 0.905 164 Q HN 0.158 nan 8.270 nan 0.000 0.420 165 E N 0.192 120.349 120.200 -0.073 0.000 2.479 165 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 165 E C -0.484 176.052 176.600 -0.107 0.000 1.049 165 E CA 0.252 56.619 56.400 -0.054 0.000 0.870 165 E CB 0.363 30.050 29.700 -0.021 0.000 0.944 165 E HN 0.427 nan 8.360 nan 0.000 0.492 166 E N 0.082 120.167 120.200 -0.191 0.000 2.416 166 E HA -0.156 4.193 4.350 -0.002 0.000 0.249 166 E C -0.571 175.943 176.600 -0.142 0.000 1.124 166 E CA 0.115 56.380 56.400 -0.225 0.000 0.732 166 E CB -1.673 27.908 29.700 -0.199 0.000 1.286 166 E HN -0.031 nan 8.360 nan 0.000 0.394 167 V N 1.529 121.372 119.914 -0.118 0.000 2.529 167 V HA 0.014 4.133 4.120 -0.002 0.000 0.292 167 V C 1.473 177.548 176.094 -0.031 0.000 1.028 167 V CA 1.250 63.507 62.300 -0.071 0.000 1.074 167 V CB 1.432 33.200 31.823 -0.092 0.000 0.958 167 V HN 0.482 nan 8.190 nan 0.000 0.481 168 S N 3.925 119.616 115.700 -0.016 0.000 2.578 168 S HA 0.345 4.814 4.470 -0.002 0.000 0.228 168 S C -0.237 174.385 174.600 0.037 0.000 1.022 168 S CA -0.204 58.004 58.200 0.013 0.000 0.967 168 S CB 0.323 63.518 63.200 -0.008 0.000 0.914 168 S HN 0.443 nan 8.310 nan 0.000 0.515 169 L N 1.659 122.898 121.223 0.027 0.000 2.439 169 L HA 0.673 5.012 4.340 -0.002 0.000 0.270 169 L C -1.705 175.180 176.870 0.025 0.000 0.972 169 L CA -0.883 53.971 54.840 0.024 0.000 0.836 169 L CB 1.696 43.755 42.059 0.001 0.000 1.255 169 L HN 0.234 nan 8.230 nan 0.000 0.404 170 I N 5.463 126.047 120.570 0.024 0.000 2.406 170 I HA 0.478 4.647 4.170 -0.002 0.000 0.290 170 I C -0.734 175.240 176.117 -0.239 0.000 0.999 170 I CA -0.927 60.374 61.300 0.002 0.000 1.124 170 I CB 2.000 40.135 38.000 0.226 0.000 1.289 170 I HN 0.217 nan 8.210 nan 0.000 0.441 171 V N 7.057 126.804 119.914 -0.278 0.000 2.328 171 V HA 0.369 4.488 4.120 -0.002 0.000 0.278 171 V C -0.043 175.711 176.094 -0.567 0.000 1.021 171 V CA -0.453 61.560 62.300 -0.478 0.000 0.838 171 V CB 1.364 32.797 31.823 -0.650 0.000 0.999 171 V HN 0.710 nan 8.190 nan 0.000 0.447 172 M N 6.936 126.167 119.600 -0.615 0.000 2.149 172 M HA 0.606 5.085 4.480 -0.002 0.000 0.342 172 M C -1.588 174.512 176.300 -0.332 0.000 1.068 172 M CA -0.412 54.474 55.300 -0.690 0.000 0.991 172 M CB 0.988 33.308 32.600 -0.468 0.000 1.596 172 M HN 0.517 nan 8.290 nan 0.000 0.439 173 L N 4.691 125.731 121.223 -0.306 0.000 2.305 173 L HA 0.709 5.048 4.340 -0.002 0.000 0.284 173 L C -0.144 176.706 176.870 -0.033 0.000 1.013 173 L CA -0.398 54.384 54.840 -0.098 0.000 0.819 173 L CB 1.761 43.641 42.059 -0.298 0.000 1.227 173 L HN 0.739 nan 8.230 nan 0.000 0.417 174 T N 1.318 115.947 114.554 0.125 0.000 2.762 174 T HA 0.316 4.665 4.350 -0.002 0.000 0.301 174 T C -1.717 173.078 174.700 0.157 0.000 1.299 174 T CA -0.484 61.683 62.100 0.113 0.000 1.005 174 T CB 2.202 71.150 68.868 0.133 0.000 1.377 174 T HN 0.664 nan 8.240 nan 0.000 0.504 175 Q N 1.017 120.886 119.800 0.115 0.000 2.301 175 Q HA 0.686 5.025 4.340 -0.002 0.000 0.267 175 Q C 1.292 177.341 176.000 0.081 0.000 1.035 175 Q CA -0.314 55.548 55.803 0.099 0.000 0.856 175 Q CB 1.451 30.238 28.738 0.082 0.000 1.337 175 Q HN 0.728 nan 8.270 nan 0.000 0.450 176 L N 2.318 123.577 121.223 0.061 0.000 1.990 176 L HA -0.213 4.126 4.340 -0.002 0.000 0.213 176 L C 2.521 179.421 176.870 0.050 0.000 1.072 176 L CA 3.181 58.053 54.840 0.053 0.000 0.755 176 L CB -2.577 39.502 42.059 0.033 0.000 0.889 176 L HN 0.890 nan 8.230 nan 0.000 0.432 177 R N 0.188 120.714 120.500 0.044 0.000 2.339 177 R HA 0.170 4.508 4.340 -0.002 0.000 0.199 177 R C 1.281 177.607 176.300 0.043 0.000 1.018 177 R CA 0.688 56.810 56.100 0.038 0.000 1.036 177 R CB -1.190 29.131 30.300 0.034 0.000 0.899 177 R HN 0.868 nan 8.270 nan 0.000 0.473 184 V N 0.999 120.979 119.914 0.109 0.000 2.834 184 V HA 0.569 4.688 4.120 -0.002 0.000 0.301 184 V C 0.469 176.596 176.094 0.054 0.000 1.066 184 V CA -0.123 62.222 62.300 0.076 0.000 1.052 184 V CB 1.124 32.972 31.823 0.042 0.000 1.021 184 V HN 0.783 nan 8.190 nan 0.000 0.480 185 H N 4.425 123.294 119.070 -0.335 0.000 2.914 185 H HA 0.244 4.799 4.556 -0.002 0.000 0.264 185 H C -0.036 174.835 175.328 -0.761 0.000 1.433 185 H CA 0.289 55.766 56.048 -0.952 0.000 1.342 185 H CB 0.341 29.614 29.762 -0.814 0.000 1.582 185 H HN 0.989 nan 8.280 nan 0.000 0.525 186 Y N 1.078 121.076 120.300 -0.503 0.000 2.466 186 Y HA 0.099 4.648 4.550 -0.002 0.000 0.272 186 Y C -0.019 175.946 175.900 0.108 0.000 1.169 186 Y CA -1.193 56.823 58.100 -0.140 0.000 1.285 186 Y CB -0.327 37.992 38.460 -0.235 0.000 1.078 186 Y HN 0.300 nan 8.280 nan 0.000 0.523 187 W N 1.106 122.292 121.300 -0.191 0.000 2.655 187 W HA 0.834 5.493 4.660 -0.001 0.000 0.358 187 W C -3.038 173.533 176.519 0.087 0.000 1.100 187 W CA -3.132 54.206 57.345 -0.011 0.000 1.195 187 W CB 0.484 29.782 29.460 -0.270 0.000 1.403 187 W HN -0.323 nan 8.180 nan 0.000 0.589 188 P HA 0.242 nan 4.420 nan 0.000 0.283 188 P C 0.281 177.672 177.300 0.151 0.000 1.278 188 P CA -0.191 63.013 63.100 0.174 0.000 0.834 188 P CB 2.100 33.908 31.700 0.181 0.000 1.150 189 T N -1.304 113.303 114.554 0.088 0.000 2.896 189 T HA -0.073 4.276 4.350 -0.002 0.000 0.263 189 T C 1.434 176.190 174.700 0.094 0.000 1.050 189 T CA 1.499 63.658 62.100 0.099 0.000 1.140 189 T CB 0.002 68.906 68.868 0.059 0.000 0.877 189 T HN 0.500 nan 8.240 nan 0.000 0.457 190 E N -0.162 120.080 120.200 0.070 0.000 3.203 190 E HA 0.287 4.636 4.350 -0.002 0.000 0.200 190 E C -0.342 176.289 176.600 0.051 0.000 1.089 190 E CA -0.026 56.407 56.400 0.055 0.000 1.430 190 E CB 0.660 30.380 29.700 0.033 0.000 1.328 190 E HN 0.523 nan 8.360 nan 0.000 0.580 191 E N -0.270 119.949 120.200 0.032 0.000 2.388 191 E HA 0.335 4.684 4.350 -0.002 0.000 0.289 191 E C -1.768 174.814 176.600 -0.030 0.000 0.944 191 E CA -0.456 55.952 56.400 0.013 0.000 0.792 191 E CB 1.467 31.167 29.700 -0.000 0.000 1.239 191 E HN 0.118 nan 8.360 nan 0.000 0.412 192 E N 1.577 121.736 120.200 -0.069 0.000 2.413 192 E HA 0.392 4.741 4.350 -0.002 0.000 0.277 192 E C -1.231 175.160 176.600 -0.349 0.000 0.958 192 E CA -0.818 55.426 56.400 -0.259 0.000 0.779 192 E CB 2.220 31.663 29.700 -0.427 0.000 1.278 192 E HN 0.404 nan 8.360 nan 0.000 0.456 193 T N 1.353 115.649 114.554 -0.431 0.000 2.794 193 T HA 0.566 4.914 4.350 -0.002 0.000 0.280 193 T C -1.098 173.331 174.700 -0.451 0.000 0.987 193 T CA -0.372 61.553 62.100 -0.292 0.000 0.993 193 T CB 0.155 68.930 68.868 -0.155 0.000 0.939 193 T HN 0.211 nan 8.240 nan 0.000 0.449 194 Y N 1.802 122.148 120.300 0.077 0.000 2.332 194 Y HA 0.516 5.065 4.550 -0.002 0.000 0.326 194 Y C 1.084 177.105 175.900 0.200 0.000 0.978 194 Y CA -0.456 57.750 58.100 0.177 0.000 1.205 194 Y CB 1.342 39.987 38.460 0.309 0.000 1.131 194 Y HN 0.990 nan 8.280 nan 0.000 0.462 195 G N 4.001 112.934 108.800 0.222 0.000 2.611 195 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.301 195 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.301 195 G C -1.471 173.390 174.900 -0.066 0.000 1.233 195 G CA 0.165 45.316 45.100 0.086 0.000 0.993 195 G HN 0.548 nan 8.290 nan 0.000 0.553 196 P HA 0.265 nan 4.420 nan 0.000 0.249 196 P C 0.015 177.040 177.300 -0.458 0.000 1.229 196 P CA 0.447 63.306 63.100 -0.403 0.000 0.788 196 P CB 0.017 31.409 31.700 -0.514 0.000 1.072 197 F N 0.659 120.636 119.950 0.046 0.000 2.404 197 F HA 0.443 4.969 4.527 -0.002 0.000 0.339 197 F C 1.047 176.840 175.800 -0.012 0.000 1.105 197 F CA -0.889 57.112 58.000 0.000 0.000 1.087 197 F CB 1.041 40.049 39.000 0.014 0.000 1.143 197 F HN -0.224 nan 8.300 nan 0.000 0.491 198 Q N 4.028 123.905 119.800 0.129 0.000 2.314 198 Q HA 0.503 4.842 4.340 -0.002 0.000 0.259 198 Q C -1.308 174.722 176.000 0.051 0.000 0.951 198 Q CA -0.511 55.323 55.803 0.051 0.000 0.909 198 Q CB 0.927 29.669 28.738 0.007 0.000 1.236 198 Q HN 0.533 nan 8.270 nan 0.000 0.444 199 I N 3.840 124.424 120.570 0.023 0.000 2.404 199 I HA 0.527 4.696 4.170 -0.002 0.000 0.293 199 I C -0.110 176.022 176.117 0.024 0.000 0.992 199 I CA -0.560 60.721 61.300 -0.031 0.000 1.149 199 I CB 1.577 39.485 38.000 -0.154 0.000 1.315 199 I HN 0.677 nan 8.210 nan 0.000 0.446 200 R N 4.295 124.811 120.500 0.027 0.000 2.750 200 R HA 0.599 4.938 4.340 -0.002 0.000 0.281 200 R C -0.997 175.338 176.300 0.059 0.000 0.972 200 R CA -0.943 55.185 56.100 0.046 0.000 0.912 200 R CB 3.353 33.676 30.300 0.039 0.000 1.187 200 R HN 0.608 nan 8.270 nan 0.000 0.464 201 I N 2.285 122.897 120.570 0.071 0.000 2.304 201 I HA 0.054 4.223 4.170 -0.002 0.000 0.291 201 I C 0.664 176.814 176.117 0.056 0.000 1.018 201 I CA 0.122 61.465 61.300 0.072 0.000 1.260 201 I CB 1.543 39.603 38.000 0.099 0.000 1.390 201 I HN 0.536 nan 8.210 nan 0.000 0.475 202 Q N 3.514 123.344 119.800 0.050 0.000 2.297 202 Q HA 0.182 4.521 4.340 -0.002 0.000 0.203 202 Q C -0.074 175.950 176.000 0.042 0.000 0.931 202 Q CA 0.426 56.255 55.803 0.044 0.000 0.885 202 Q CB -0.012 28.752 28.738 0.043 0.000 0.991 202 Q HN 0.861 nan 8.270 nan 0.000 0.498 203 D N -1.866 118.560 120.400 0.042 0.000 2.654 203 D HA 0.498 5.137 4.640 -0.002 0.000 0.231 203 D C -1.595 174.729 176.300 0.039 0.000 1.239 203 D CA -0.464 53.560 54.000 0.040 0.000 0.790 203 D CB 1.617 42.440 40.800 0.038 0.000 1.480 203 D HN 0.040 nan 8.370 nan 0.000 0.442 204 M N 3.029 122.653 119.600 0.040 0.000 2.183 204 M HA 0.308 4.787 4.480 -0.002 0.000 0.277 204 M C -2.038 174.285 176.300 0.039 0.000 0.995 204 M CA -0.533 54.791 55.300 0.040 0.000 0.969 204 M CB 1.538 34.168 32.600 0.050 0.000 1.659 204 M HN 0.500 nan 8.290 nan 0.000 0.462 205 K N 3.258 123.683 120.400 0.042 0.000 2.450 205 K HA 0.403 4.722 4.320 -0.002 0.000 0.257 205 K C -1.220 175.397 176.600 0.029 0.000 0.953 205 K CA -0.102 56.207 56.287 0.036 0.000 0.844 205 K CB 1.595 34.121 32.500 0.043 0.000 1.103 205 K HN 0.581 nan 8.250 nan 0.000 0.429 206 E N 2.911 123.114 120.200 0.005 0.000 2.152 206 E HA 0.178 4.527 4.350 -0.002 0.000 0.285 206 E C -0.404 176.145 176.600 -0.085 0.000 1.043 206 E CA -0.482 55.903 56.400 -0.026 0.000 0.839 206 E CB 0.670 30.359 29.700 -0.018 0.000 1.069 206 E HN 0.596 nan 8.360 nan 0.000 0.399 207 C N 4.357 123.545 119.300 -0.187 0.000 2.325 207 C HA 0.386 4.845 4.460 -0.002 0.000 0.370 207 C C -0.680 174.124 174.990 -0.310 0.000 1.217 207 C CA -1.493 57.333 59.018 -0.321 0.000 2.254 207 C CB 0.830 28.177 27.740 -0.655 0.000 2.282 207 C HN 0.656 nan 8.230 nan 0.000 0.564 208 P HA -0.111 nan 4.420 nan 0.000 0.216 208 P C 0.683 177.862 177.300 -0.201 0.000 1.150 208 P CA 1.541 64.534 63.100 -0.178 0.000 0.843 208 P CB 0.210 31.834 31.700 -0.127 0.000 0.787 209 E N -3.499 116.517 120.200 -0.306 0.000 2.514 209 E HA 0.140 4.489 4.350 -0.002 0.000 0.215 209 E C -0.228 176.284 176.600 -0.148 0.000 0.946 209 E CA -0.146 56.126 56.400 -0.214 0.000 1.038 209 E CB 0.417 30.115 29.700 -0.003 0.000 1.069 209 E HN 0.369 nan 8.360 nan 0.000 0.503 210 Y N -3.497 116.782 120.300 -0.035 0.000 2.656 210 Y HA 0.579 5.127 4.550 -0.002 0.000 0.334 210 Y C -0.837 175.067 175.900 0.006 0.000 1.179 210 Y CA -1.540 56.558 58.100 -0.004 0.000 1.050 210 Y CB 0.858 39.398 38.460 0.132 0.000 1.308 210 Y HN -0.382 nan 8.280 nan 0.000 0.456 211 T N 2.167 116.858 114.554 0.228 0.000 2.779 211 T HA 0.556 4.905 4.350 -0.002 0.000 0.280 211 T C -0.919 173.884 174.700 0.171 0.000 0.987 211 T CA -0.661 61.522 62.100 0.139 0.000 0.966 211 T CB 1.243 70.157 68.868 0.076 0.000 0.933 211 T HN 0.574 nan 8.240 nan 0.000 0.442 212 V N 5.192 125.206 119.914 0.165 0.000 2.383 212 V HA 0.420 4.539 4.120 -0.002 0.000 0.275 212 V C 0.390 176.521 176.094 0.060 0.000 1.036 212 V CA -0.663 61.711 62.300 0.122 0.000 0.889 212 V CB 0.745 32.659 31.823 0.152 0.000 0.985 212 V HN 0.698 nan 8.190 nan 0.000 0.459 213 R N 3.586 124.106 120.500 0.032 0.000 2.460 213 R HA 0.518 4.857 4.340 -0.002 0.000 0.303 213 R C -0.740 175.580 176.300 0.033 0.000 0.968 213 R CA -0.769 55.328 56.100 -0.005 0.000 0.889 213 R CB 1.573 31.789 30.300 -0.141 0.000 1.123 213 R HN 0.555 nan 8.270 nan 0.000 0.455 214 Q N 3.529 123.352 119.800 0.037 0.000 2.340 214 Q HA 0.378 4.717 4.340 -0.002 0.000 0.259 214 Q C -0.637 175.395 176.000 0.054 0.000 0.964 214 Q CA -0.223 55.611 55.803 0.052 0.000 0.900 214 Q CB 1.620 30.387 28.738 0.049 0.000 1.228 214 Q HN 0.464 nan 8.270 nan 0.000 0.449 215 L N 1.091 122.357 121.223 0.072 0.000 2.303 215 L HA 0.692 5.031 4.340 -0.002 0.000 0.266 215 L C 0.428 177.344 176.870 0.076 0.000 1.011 215 L CA -0.961 53.923 54.840 0.074 0.000 0.818 215 L CB 1.985 44.102 42.059 0.097 0.000 1.326 215 L HN 0.532 nan 8.230 nan 0.000 0.435 216 T N -1.087 113.505 114.554 0.063 0.000 2.893 216 T HA 0.707 5.056 4.350 -0.002 0.000 0.291 216 T C -0.790 173.950 174.700 0.066 0.000 1.028 216 T CA -0.598 61.549 62.100 0.079 0.000 0.995 216 T CB 2.194 71.110 68.868 0.079 0.000 1.051 216 T HN 0.553 nan 8.240 nan 0.000 0.470 217 I N 1.520 122.169 120.570 0.130 0.000 2.465 217 I HA 0.583 4.752 4.170 -0.002 0.000 0.291 217 I C -1.034 175.283 176.117 0.334 0.000 1.014 217 I CA -0.804 60.595 61.300 0.166 0.000 1.093 217 I CB 1.978 40.084 38.000 0.177 0.000 1.267 217 I HN 0.912 nan 8.210 nan 0.000 0.431 218 Q N 6.136 126.089 119.800 0.255 0.000 2.337 218 Q HA 0.365 4.704 4.340 -0.002 0.000 0.270 218 Q C -2.230 173.827 176.000 0.096 0.000 1.043 218 Q CA -0.700 55.236 55.803 0.220 0.000 0.794 218 Q CB 2.206 31.015 28.738 0.118 0.000 1.281 218 Q HN 0.670 nan 8.270 nan 0.000 0.446 219 Y N 4.858 125.006 120.300 -0.254 0.000 2.338 219 Y HA 0.287 4.836 4.550 -0.002 0.000 0.333 219 Y C -0.117 175.669 175.900 -0.190 0.000 0.968 219 Y CA -0.160 57.674 58.100 -0.444 0.000 1.123 219 Y CB 0.974 38.789 38.460 -1.074 0.000 1.165 219 Y HN 0.939 nan 8.280 nan 0.000 0.452 220 Q N 1.993 121.314 119.800 -0.799 0.000 1.918 220 Q HA -0.319 4.020 4.340 -0.002 0.000 0.390 220 Q C 1.375 177.260 176.000 -0.192 0.000 0.761 220 Q CA 2.031 57.518 55.803 -0.526 0.000 0.885 220 Q CB -0.984 27.396 28.738 -0.597 0.000 3.219 220 Q HN 0.919 nan 8.270 nan 0.000 0.778 221 E N 1.958 122.108 120.200 -0.083 0.000 2.435 221 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 221 E C 0.346 176.999 176.600 0.089 0.000 1.029 221 E CA 0.871 57.275 56.400 0.006 0.000 0.865 221 E CB 0.097 29.808 29.700 0.019 0.000 0.833 221 E HN 0.501 nan 8.360 nan 0.000 0.510 222 E N 0.901 121.210 120.200 0.182 0.000 2.156 222 E HA 0.302 4.651 4.350 -0.002 0.000 0.279 222 E C -0.928 175.910 176.600 0.397 0.000 0.965 222 E CA -0.613 55.975 56.400 0.313 0.000 0.789 222 E CB 1.020 31.009 29.700 0.482 0.000 1.098 222 E HN -0.011 nan 8.360 nan 0.000 0.397 223 R N 3.991 124.658 120.500 0.279 0.000 2.534 223 R HA 0.439 4.778 4.340 -0.002 0.000 0.301 223 R C -0.922 175.501 176.300 0.205 0.000 0.961 223 R CA -0.609 55.646 56.100 0.259 0.000 0.871 223 R CB 1.108 31.500 30.300 0.154 0.000 1.170 223 R HN 0.537 nan 8.270 nan 0.000 0.446 224 R N 2.146 122.776 120.500 0.216 0.000 2.740 224 R HA 0.311 4.650 4.340 -0.002 0.000 0.282 224 R C -1.158 175.200 176.300 0.097 0.000 0.969 224 R CA -1.097 55.065 56.100 0.103 0.000 0.918 224 R CB 1.579 31.887 30.300 0.013 0.000 1.175 224 R HN 0.529 nan 8.270 nan 0.000 0.464 225 D N 1.370 121.807 120.400 0.062 0.000 2.350 225 D HA 0.218 4.857 4.640 -0.002 0.000 0.249 225 D C -0.596 175.748 176.300 0.074 0.000 1.119 225 D CA 0.064 54.104 54.000 0.066 0.000 0.886 225 D CB 1.552 42.381 40.800 0.049 0.000 1.195 225 D HN 0.030 nan 8.370 nan 0.000 0.437 226 V N 2.694 122.670 119.914 0.104 0.000 2.483 226 V HA 0.217 4.336 4.120 -0.002 0.000 0.297 226 V C 0.193 176.366 176.094 0.131 0.000 1.027 226 V CA -0.999 61.383 62.300 0.136 0.000 0.855 226 V CB 1.921 33.886 31.823 0.236 0.000 0.995 226 V HN 0.338 nan 8.190 nan 0.000 0.424 227 K N 4.128 124.588 120.400 0.100 0.000 2.234 227 K HA 0.338 4.657 4.320 -0.002 0.000 0.282 227 K C -0.706 175.962 176.600 0.113 0.000 1.039 227 K CA -0.445 55.894 56.287 0.086 0.000 0.928 227 K CB 0.544 33.071 32.500 0.045 0.000 1.039 227 K HN 0.875 nan 8.250 nan 0.000 0.470 228 H N 5.718 124.776 119.070 -0.020 0.000 2.505 228 H HA 0.337 4.892 4.556 -0.002 0.000 0.338 228 H C -1.130 174.120 175.328 -0.130 0.000 1.057 228 H CA -0.667 55.335 56.048 -0.077 0.000 1.202 228 H CB 0.792 30.462 29.762 -0.152 0.000 1.466 228 H HN 0.559 nan 8.280 nan 0.000 0.499 229 I N 6.863 127.192 120.570 -0.401 0.000 2.382 229 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 229 I C -0.366 175.547 176.117 -0.340 0.000 1.002 229 I CA -0.578 60.559 61.300 -0.271 0.000 1.135 229 I CB 2.062 39.888 38.000 -0.290 0.000 1.288 229 I HN 0.304 nan 8.210 nan 0.000 0.448 230 L N 7.037 128.188 121.223 -0.119 0.000 2.276 230 L HA 0.474 4.813 4.340 -0.002 0.000 0.286 230 L C -1.283 175.665 176.870 0.130 0.000 1.024 230 L CA -0.571 54.242 54.840 -0.045 0.000 0.826 230 L CB 0.984 43.039 42.059 -0.007 0.000 1.211 230 L HN 0.504 nan 8.230 nan 0.000 0.422 231 F N 5.269 125.212 119.950 -0.012 0.000 2.334 231 F HA 0.383 4.909 4.527 -0.002 0.000 0.367 231 F C 0.418 176.291 175.800 0.122 0.000 1.115 231 F CA -0.021 58.038 58.000 0.098 0.000 1.116 231 F CB 1.345 40.393 39.000 0.081 0.000 1.230 231 F HN 0.514 nan 8.300 nan 0.000 0.484 232 S N 4.537 120.147 115.700 -0.149 0.000 2.590 232 S HA 0.682 5.151 4.470 -0.002 0.000 0.282 232 S C 0.833 175.338 174.600 -0.159 0.000 1.136 232 S CA 0.143 58.314 58.200 -0.049 0.000 1.030 232 S CB 1.042 64.238 63.200 -0.006 0.000 1.195 232 S HN 1.782 nan 8.310 nan 0.000 0.506 233 A N -0.634 122.162 122.820 -0.039 0.000 2.826 233 A HA -0.146 4.173 4.320 -0.002 0.000 0.274 233 A C -0.161 177.506 177.584 0.139 0.000 1.443 233 A CA 1.272 53.294 52.037 -0.024 0.000 0.833 233 A CB -2.275 16.633 19.000 -0.153 0.000 1.023 233 A HN 0.863 nan 8.150 nan 0.000 0.600 234 W N 0.669 122.003 121.300 0.057 0.000 2.483 234 W HA 0.546 5.205 4.660 -0.002 0.000 0.291 234 W C -3.126 173.408 176.519 0.025 0.000 0.997 234 W CA -2.764 54.644 57.345 0.104 0.000 1.591 234 W CB 0.943 30.554 29.460 0.252 0.000 1.434 234 W HN 0.150 nan 8.180 nan 0.000 0.420 235 P HA 0.010 nan 4.420 nan 0.000 0.271 235 P C 0.283 177.610 177.300 0.044 0.000 1.216 235 P CA 0.504 63.687 63.100 0.139 0.000 0.776 235 P CB 0.887 32.650 31.700 0.104 0.000 0.881 236 D N 3.196 123.508 120.400 -0.146 0.000 2.423 236 D HA -0.094 4.545 4.640 -0.002 0.000 0.238 236 D C 0.336 176.359 176.300 -0.463 0.000 1.142 236 D CA 0.185 53.915 54.000 -0.450 0.000 0.884 236 D CB 0.030 40.392 40.800 -0.730 0.000 1.199 236 D HN 0.591 nan 8.370 nan 0.000 0.438 237 H N -1.060 118.014 119.070 0.007 0.000 3.179 237 H HA -0.193 4.362 4.556 -0.002 0.000 0.250 237 H C -0.315 175.041 175.328 0.046 0.000 1.142 237 H CA 1.182 57.242 56.048 0.021 0.000 1.165 237 H CB -1.809 27.958 29.762 0.009 0.000 1.253 237 H HN 0.633 nan 8.280 nan 0.000 0.325 238 Q N 0.191 120.068 119.800 0.128 0.000 2.892 238 Q HA 0.594 4.933 4.340 -0.002 0.000 0.307 238 Q C 0.506 176.610 176.000 0.174 0.000 1.039 238 Q CA -0.324 55.549 55.803 0.116 0.000 0.792 238 Q CB 2.108 30.901 28.738 0.092 0.000 1.504 238 Q HN 0.313 nan 8.270 nan 0.000 0.487 239 T N -2.222 112.288 114.554 -0.074 0.000 2.952 239 T HA 0.631 4.980 4.350 -0.002 0.000 0.286 239 T C -2.561 171.710 174.700 -0.715 0.000 1.024 239 T CA -2.077 59.731 62.100 -0.486 0.000 1.029 239 T CB 1.240 69.485 68.868 -1.039 0.000 1.094 239 T HN 0.161 nan 8.240 nan 0.000 0.515 240 P HA 0.220 nan 4.420 nan 0.000 0.272 240 P C 1.042 178.093 177.300 -0.415 0.000 1.254 240 P CA -0.349 62.285 63.100 -0.777 0.000 0.795 240 P CB 0.210 31.488 31.700 -0.703 0.000 1.022 241 E N -1.278 118.824 120.200 -0.162 0.000 2.077 241 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 241 E C 1.038 177.653 176.600 0.025 0.000 0.989 241 E CA 1.579 57.940 56.400 -0.064 0.000 0.800 241 E CB -0.483 29.200 29.700 -0.028 0.000 0.746 241 E HN 0.777 nan 8.360 nan 0.000 0.452 242 S N -2.448 113.321 115.700 0.114 0.000 2.688 242 S HA 0.745 5.214 4.470 -0.002 0.000 0.275 242 S C 0.920 175.743 174.600 0.371 0.000 1.175 242 S CA -0.381 57.971 58.200 0.253 0.000 0.818 242 S CB 1.326 64.615 63.200 0.148 0.000 1.157 242 S HN 0.207 nan 8.310 nan 0.000 0.482 243 A N 0.658 123.655 122.820 0.295 0.000 1.970 243 A HA 0.368 4.686 4.320 -0.002 0.000 0.216 243 A C 2.079 179.727 177.584 0.107 0.000 1.170 243 A CA 1.497 53.620 52.037 0.144 0.000 0.645 243 A CB -1.697 17.238 19.000 -0.109 0.000 0.816 243 A HN 1.369 nan 8.150 nan 0.000 0.447 244 G N 0.922 109.784 108.800 0.103 0.000 2.553 244 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 244 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 244 G C -0.246 174.741 174.900 0.144 0.000 1.195 244 G CA 1.486 46.644 45.100 0.096 0.000 0.779 244 G HN 0.498 nan 8.290 nan 0.000 0.577 245 P HA -0.054 nan 4.420 nan 0.000 0.219 245 P C 1.931 179.453 177.300 0.369 0.000 1.146 245 P CA 0.527 63.816 63.100 0.314 0.000 0.808 245 P CB -0.067 31.833 31.700 0.334 0.000 0.779 246 L N -0.960 120.374 121.223 0.186 0.000 2.072 246 L HA -0.061 4.278 4.340 -0.002 0.000 0.205 246 L C 2.105 178.991 176.870 0.027 0.000 1.079 246 L CA 1.672 56.496 54.840 -0.026 0.000 0.752 246 L CB -1.390 40.618 42.059 -0.086 0.000 0.906 246 L HN -0.143 nan 8.230 nan 0.000 0.436 247 L N -0.707 120.547 121.223 0.052 0.000 2.131 247 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 247 L C 2.717 179.648 176.870 0.101 0.000 1.092 247 L CA 1.200 56.070 54.840 0.050 0.000 0.759 247 L CB -0.546 41.558 42.059 0.074 0.000 0.903 247 L HN 0.250 nan 8.230 nan 0.000 0.435 248 R N -0.407 120.191 120.500 0.164 0.000 2.115 248 R HA -0.142 4.197 4.340 -0.002 0.000 0.230 248 R C 2.206 178.647 176.300 0.236 0.000 1.111 248 R CA 0.956 57.194 56.100 0.229 0.000 0.976 248 R CB -0.366 30.107 30.300 0.289 0.000 0.870 248 R HN 0.196 nan 8.270 nan 0.000 0.445 249 L N 0.744 122.080 121.223 0.188 0.000 2.017 249 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 249 L C 2.032 178.922 176.870 0.035 0.000 1.073 249 L CA 1.607 56.420 54.840 -0.045 0.000 0.745 249 L CB -0.404 41.586 42.059 -0.116 0.000 0.894 249 L HN -0.124 nan 8.230 nan 0.000 0.432 250 V N 0.375 120.356 119.914 0.113 0.000 2.287 250 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 250 V C 2.841 178.963 176.094 0.047 0.000 1.053 250 V CA 1.797 64.144 62.300 0.078 0.000 1.027 250 V CB -1.535 30.223 31.823 -0.108 0.000 0.646 250 V HN 0.640 nan 8.190 nan 0.000 0.447 251 A N -0.111 122.742 122.820 0.055 0.000 1.902 251 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 251 A C 2.189 179.807 177.584 0.057 0.000 1.181 251 A CA 2.043 54.119 52.037 0.066 0.000 0.623 251 A CB -0.580 18.477 19.000 0.096 0.000 0.818 251 A HN 0.565 nan 8.150 nan 0.000 0.443 252 E N 0.038 120.264 120.200 0.043 0.000 2.097 252 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 252 E C 1.800 178.392 176.600 -0.015 0.000 1.000 252 E CA 1.808 58.208 56.400 -0.001 0.000 0.804 252 E CB -0.499 29.086 29.700 -0.192 0.000 0.740 252 E HN 0.261 nan 8.360 nan 0.000 0.454 253 V N 1.259 121.171 119.914 -0.004 0.000 2.261 253 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 253 V C 2.276 178.393 176.094 0.039 0.000 1.047 253 V CA 2.184 64.507 62.300 0.038 0.000 1.015 253 V CB -0.590 31.332 31.823 0.164 0.000 0.642 253 V HN 0.314 nan 8.190 nan 0.000 0.446 254 E N 0.390 120.612 120.200 0.038 0.000 2.130 254 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 254 E C 2.288 178.898 176.600 0.017 0.000 0.998 254 E CA 1.726 58.138 56.400 0.020 0.000 0.806 254 E CB -0.339 29.370 29.700 0.015 0.000 0.738 254 E HN 0.833 nan 8.360 nan 0.000 0.459 255 E N 0.678 120.892 120.200 0.025 0.000 2.427 255 E HA 0.013 4.362 4.350 -0.002 0.000 0.196 255 E C 0.845 177.458 176.600 0.021 0.000 1.028 255 E CA 0.092 56.507 56.400 0.026 0.000 0.864 255 E CB -0.388 29.336 29.700 0.040 0.000 0.813 255 E HN 0.061 nan 8.360 nan 0.000 0.514 256 S N 3.282 118.992 115.700 0.017 0.000 2.558 256 S HA 0.218 4.687 4.470 -0.002 0.000 0.288 256 S C -1.922 172.683 174.600 0.009 0.000 1.318 256 S CA -0.332 57.876 58.200 0.013 0.000 1.056 256 S CB 0.483 63.687 63.200 0.007 0.000 0.853 256 S HN 0.514 nan 8.310 nan 0.000 0.505 257 P HA 0.244 nan 4.420 nan 0.000 0.276 257 P C -0.690 176.609 177.300 -0.001 0.000 1.235 257 P CA -0.161 62.943 63.100 0.007 0.000 0.772 257 P CB 0.560 32.267 31.700 0.012 0.000 0.871 258 E N 2.025 122.221 120.200 -0.006 0.000 2.546 258 E HA 0.166 4.515 4.350 -0.002 0.000 0.227 258 E C 0.782 177.372 176.600 -0.015 0.000 1.009 258 E CA -0.332 56.059 56.400 -0.015 0.000 0.813 258 E CB -0.312 29.375 29.700 -0.021 0.000 1.269 258 E HN 0.395 nan 8.360 nan 0.000 0.432 259 T N -0.575 113.971 114.554 -0.014 0.000 3.081 259 T HA 0.390 4.738 4.350 -0.002 0.000 0.250 259 T C 0.934 175.623 174.700 -0.019 0.000 1.100 259 T CA 0.154 62.246 62.100 -0.013 0.000 1.038 259 T CB 0.243 69.107 68.868 -0.007 0.000 0.962 259 T HN 0.267 nan 8.240 nan 0.000 0.516 260 A N 0.663 123.466 122.820 -0.028 0.000 2.351 260 A HA 0.814 5.133 4.320 -0.002 0.000 0.257 260 A C 1.786 179.351 177.584 -0.032 0.000 1.087 260 A CA -0.044 51.972 52.037 -0.035 0.000 0.798 260 A CB 0.143 19.113 19.000 -0.049 0.000 1.033 260 A HN 0.483 nan 8.150 nan 0.000 0.488 261 A N 0.804 123.604 122.820 -0.032 0.000 1.897 261 A HA 0.323 4.642 4.320 -0.002 0.000 0.215 261 A C 1.353 178.917 177.584 -0.034 0.000 1.181 261 A CA 1.954 53.974 52.037 -0.029 0.000 0.620 261 A CB -0.961 18.024 19.000 -0.025 0.000 0.821 261 A HN 1.928 nan 8.150 nan 0.000 0.443 262 H N 0.200 119.245 119.070 -0.042 0.000 2.736 262 H HA 0.606 5.161 4.556 -0.002 0.000 0.271 262 H C -2.900 172.393 175.328 -0.057 0.000 1.184 262 H CA -2.196 53.823 56.048 -0.048 0.000 1.378 262 H CB -0.557 29.175 29.762 -0.049 0.000 1.428 262 H HN 0.271 nan 8.280 nan 0.000 0.500 263 P HA 0.217 nan 4.420 nan 0.000 0.265 263 P C 1.108 178.366 177.300 -0.071 0.000 1.193 263 P CA 0.591 63.654 63.100 -0.063 0.000 0.765 263 P CB 1.129 32.791 31.700 -0.063 0.000 0.823 264 G N 3.634 112.391 108.800 -0.072 0.000 2.616 264 G HA2 0.395 4.354 3.960 -0.002 0.000 0.268 264 G HA3 0.395 4.354 3.960 -0.002 0.000 0.268 264 G C -2.514 172.347 174.900 -0.066 0.000 1.213 264 G CA -1.067 43.993 45.100 -0.067 0.000 0.926 264 G HN 0.316 nan 8.290 nan 0.000 0.523 265 P HA 0.221 nan 4.420 nan 0.000 0.274 265 P C -0.249 177.022 177.300 -0.047 0.000 1.231 265 P CA -0.253 62.822 63.100 -0.042 0.000 0.790 265 P CB 0.799 32.530 31.700 0.053 0.000 0.951 266 I N 1.591 122.121 120.570 -0.066 0.000 2.396 266 I HA 0.074 4.243 4.170 -0.002 0.000 0.289 266 I C 0.160 176.339 176.117 0.103 0.000 1.056 266 I CA -0.525 60.788 61.300 0.022 0.000 1.365 266 I CB 0.655 38.694 38.000 0.064 0.000 1.407 266 I HN -0.003 nan 8.210 nan 0.000 0.509 267 V N 8.014 127.961 119.914 0.055 0.000 2.508 267 V HA 0.152 4.271 4.120 -0.002 0.000 0.281 267 V C 0.179 176.321 176.094 0.081 0.000 1.041 267 V CA -0.232 62.107 62.300 0.065 0.000 1.016 267 V CB 1.246 33.084 31.823 0.024 0.000 0.984 267 V HN 0.397 nan 8.190 nan 0.000 0.478 268 V N 6.040 126.005 119.914 0.086 0.000 2.487 268 V HA 0.583 4.702 4.120 -0.002 0.000 0.298 268 V C -0.483 175.631 176.094 0.033 0.000 1.028 268 V CA -0.652 61.631 62.300 -0.027 0.000 0.860 268 V CB 1.590 33.408 31.823 -0.008 0.000 0.991 268 V HN 1.159 nan 8.190 nan 0.000 0.427 269 H N 2.246 121.264 119.070 -0.087 0.000 2.946 269 H HA 0.925 5.480 4.556 -0.002 0.000 0.365 269 H C -0.463 174.805 175.328 -0.101 0.000 1.197 269 H CA -0.635 55.370 56.048 -0.072 0.000 1.131 269 H CB 1.848 31.584 29.762 -0.044 0.000 1.849 269 H HN 0.917 nan 8.280 nan 0.000 0.555 270 C N -0.422 118.925 119.300 0.078 0.000 3.314 270 C HA 0.594 5.053 4.460 -0.002 0.000 0.344 270 C C 1.775 176.818 174.990 0.089 0.000 1.461 270 C CA -0.159 58.866 59.018 0.011 0.000 1.249 270 C CB 1.082 28.721 27.740 -0.168 0.000 1.632 270 C HN 0.995 nan 8.230 nan 0.000 0.452 271 S N 0.344 116.085 115.700 0.070 0.000 2.380 271 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 271 S C 1.812 176.561 174.600 0.247 0.000 1.050 271 S CA 3.045 61.331 58.200 0.145 0.000 1.100 271 S CB -0.687 62.606 63.200 0.154 0.000 0.984 271 S HN 1.605 nan 8.310 nan 0.000 0.434 272 A N -1.002 121.940 122.820 0.204 0.000 2.220 272 A HA 0.512 4.830 4.320 -0.002 0.000 0.211 272 A C 1.684 179.346 177.584 0.131 0.000 1.176 272 A CA 1.028 53.206 52.037 0.235 0.000 0.834 272 A CB -0.680 18.322 19.000 0.003 0.000 0.868 272 A HN 1.465 nan 8.150 nan 0.000 0.488 273 G N -0.158 108.683 108.800 0.067 0.000 2.160 273 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.251 273 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.251 273 G C 0.703 175.620 174.900 0.028 0.000 1.008 273 G CA 1.005 46.130 45.100 0.042 0.000 0.724 273 G HN 1.337 nan 8.290 nan 0.000 0.514 274 I N -4.898 115.683 120.570 0.018 0.000 4.578 274 I HA 0.451 4.620 4.170 -0.002 0.000 0.312 274 I C 1.981 178.099 176.117 0.002 0.000 1.224 274 I CA 0.851 62.170 61.300 0.032 0.000 1.318 274 I CB -0.430 37.635 38.000 0.108 0.000 1.388 274 I HN 0.037 nan 8.210 nan 0.000 0.461 275 G N 1.838 110.621 108.800 -0.029 0.000 2.496 275 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.214 275 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.214 275 G C 1.674 176.489 174.900 -0.141 0.000 1.234 275 G CA 0.625 45.701 45.100 -0.039 0.000 0.807 275 G HN 0.214 nan 8.290 nan 0.000 0.543 276 R N -0.294 119.989 120.500 -0.361 0.000 2.081 276 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 276 R C 2.880 178.881 176.300 -0.499 0.000 1.131 276 R CA 1.600 57.229 56.100 -0.784 0.000 0.960 276 R CB -0.712 28.845 30.300 -1.238 0.000 0.856 276 R HN 0.278 nan 8.270 nan 0.000 0.436 277 T N 0.005 114.393 114.554 -0.277 0.000 2.684 277 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 277 T C 1.891 176.564 174.700 -0.045 0.000 1.036 277 T CA 1.674 63.702 62.100 -0.121 0.000 1.148 277 T CB -0.579 68.244 68.868 -0.074 0.000 0.863 277 T HN 0.567 nan 8.240 nan 0.000 0.436 278 G N 0.076 108.851 108.800 -0.041 0.000 2.418 278 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 278 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 278 G C 1.921 176.838 174.900 0.029 0.000 1.158 278 G CA 1.100 46.197 45.100 -0.005 0.000 0.771 278 G HN 0.552 nan 8.290 nan 0.000 0.545 279 C N -0.224 119.124 119.300 0.079 0.000 2.432 279 C HA 0.035 4.494 4.460 -0.002 0.000 0.277 279 C C 2.416 177.525 174.990 0.198 0.000 1.249 279 C CA 0.673 59.817 59.018 0.209 0.000 1.725 279 C CB -1.205 26.804 27.740 0.450 0.000 2.028 279 C HN 0.474 nan 8.230 nan 0.000 0.477 280 F N 1.795 121.791 119.950 0.077 0.000 2.075 280 F HA -0.091 4.435 4.527 -0.002 0.000 0.297 280 F C 2.101 177.834 175.800 -0.112 0.000 1.113 280 F CA 1.631 59.647 58.000 0.025 0.000 1.218 280 F CB -0.504 38.459 39.000 -0.060 0.000 0.984 280 F HN 0.141 nan 8.300 nan 0.000 0.472 281 I N 0.519 120.925 120.570 -0.273 0.000 2.226 281 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 281 I C 2.717 178.587 176.117 -0.411 0.000 1.100 281 I CA 1.265 62.237 61.300 -0.547 0.000 1.374 281 I CB -1.034 36.610 38.000 -0.592 0.000 1.057 281 I HN 0.267 nan 8.210 nan 0.000 0.413 282 A N 0.299 122.986 122.820 -0.223 0.000 1.940 282 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 282 A C 2.376 179.842 177.584 -0.197 0.000 1.176 282 A CA 2.463 54.414 52.037 -0.144 0.000 0.631 282 A CB -1.051 17.930 19.000 -0.032 0.000 0.814 282 A HN 0.411 nan 8.150 nan 0.000 0.446 283 T N -0.932 113.470 114.554 -0.254 0.000 2.737 283 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 283 T C 2.069 176.533 174.700 -0.393 0.000 1.038 283 T CA 1.469 63.393 62.100 -0.293 0.000 1.144 283 T CB -0.197 68.515 68.868 -0.260 0.000 0.866 283 T HN 0.600 nan 8.240 nan 0.000 0.434 284 R N 0.672 120.863 120.500 -0.516 0.000 2.073 284 R HA -0.008 4.331 4.340 -0.002 0.000 0.234 284 R C 2.365 178.516 176.300 -0.249 0.000 1.134 284 R CA 1.387 57.230 56.100 -0.427 0.000 0.952 284 R CB -0.450 29.578 30.300 -0.452 0.000 0.850 284 R HN 0.373 nan 8.270 nan 0.000 0.433 285 I N 0.195 120.664 120.570 -0.168 0.000 2.226 285 I HA -0.175 3.993 4.170 -0.002 0.000 0.245 285 I C 2.483 178.572 176.117 -0.046 0.000 1.100 285 I CA 1.401 62.684 61.300 -0.028 0.000 1.374 285 I CB -0.698 37.311 38.000 0.015 0.000 1.057 285 I HN 0.443 nan 8.210 nan 0.000 0.413 286 G N 0.262 108.984 108.800 -0.130 0.000 2.476 286 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 286 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 286 G C 1.701 176.491 174.900 -0.182 0.000 1.164 286 G CA 1.169 46.182 45.100 -0.145 0.000 0.768 286 G HN 0.419 nan 8.290 nan 0.000 0.560 287 C N 0.052 119.143 119.300 -0.349 0.000 2.446 287 C HA -0.020 4.439 4.460 -0.002 0.000 0.277 287 C C 2.980 177.813 174.990 -0.261 0.000 1.275 287 C CA 1.032 59.683 59.018 -0.611 0.000 1.727 287 C CB -0.983 26.082 27.740 -1.124 0.000 2.010 287 C HN 0.545 nan 8.230 nan 0.000 0.486 288 Q N 0.278 119.946 119.800 -0.221 0.000 2.096 288 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 288 Q C 2.317 178.200 176.000 -0.195 0.000 0.982 288 Q CA 1.612 57.269 55.803 -0.245 0.000 0.850 288 Q CB -0.241 28.312 28.738 -0.307 0.000 0.901 288 Q HN 0.729 nan 8.270 nan 0.000 0.422 289 Q N 0.244 120.065 119.800 0.034 0.000 2.084 289 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 289 Q C 2.223 178.272 176.000 0.082 0.000 0.978 289 Q CA 0.976 56.882 55.803 0.173 0.000 0.844 289 Q CB -0.087 28.748 28.738 0.163 0.000 0.898 289 Q HN 0.395 nan 8.270 nan 0.000 0.426 290 L N 0.697 121.956 121.223 0.060 0.000 2.017 290 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 290 L C 2.602 179.525 176.870 0.090 0.000 1.073 290 L CA 1.282 56.176 54.840 0.090 0.000 0.745 290 L CB -0.340 41.816 42.059 0.162 0.000 0.894 290 L HN 0.183 nan 8.230 nan 0.000 0.432 291 K N -0.047 120.424 120.400 0.118 0.000 2.026 291 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 291 K C 2.038 178.640 176.600 0.003 0.000 1.048 291 K CA 1.521 57.846 56.287 0.064 0.000 0.929 291 K CB -0.070 32.478 32.500 0.080 0.000 0.713 291 K HN 0.291 nan 8.250 nan 0.000 0.439 292 A N 0.738 123.543 122.820 -0.026 0.000 1.930 292 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 292 A C 1.709 179.316 177.584 0.039 0.000 1.176 292 A CA 1.066 53.092 52.037 -0.018 0.000 0.632 292 A CB -0.068 18.890 19.000 -0.071 0.000 0.819 292 A HN 0.323 nan 8.150 nan 0.000 0.445 293 R N -2.259 118.278 120.500 0.061 0.000 2.487 293 R HA 0.303 4.642 4.340 -0.002 0.000 0.272 293 R C 1.077 177.404 176.300 0.046 0.000 0.928 293 R CA 0.484 56.622 56.100 0.064 0.000 1.077 293 R CB 0.400 30.752 30.300 0.088 0.000 1.265 293 R HN 0.571 nan 8.270 nan 0.000 0.537 294 G N 2.235 111.059 108.800 0.041 0.000 2.168 294 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.257 294 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.257 294 G C -0.175 174.750 174.900 0.042 0.000 0.997 294 G CA 1.134 46.255 45.100 0.036 0.000 0.708 294 G HN 0.533 nan 8.290 nan 0.000 0.520 295 E N -2.415 117.812 120.200 0.044 0.000 2.430 295 E HA 0.771 5.120 4.350 -0.002 0.000 0.279 295 E C -1.366 175.250 176.600 0.027 0.000 1.003 295 E CA -1.032 55.390 56.400 0.036 0.000 0.801 295 E CB 2.467 32.191 29.700 0.041 0.000 1.313 295 E HN 0.874 nan 8.360 nan 0.000 0.459 296 V N 0.814 120.728 119.914 -0.000 0.000 2.888 296 V HA 0.413 4.532 4.120 -0.002 0.000 0.309 296 V C -1.937 174.134 176.094 -0.039 0.000 1.114 296 V CA -0.556 61.729 62.300 -0.024 0.000 0.940 296 V CB 2.071 33.854 31.823 -0.066 0.000 1.021 296 V HN 0.842 nan 8.190 nan 0.000 0.426 297 D N 5.094 125.477 120.400 -0.027 0.000 2.472 297 D HA 0.401 5.040 4.640 -0.002 0.000 0.234 297 D C 0.775 177.062 176.300 -0.022 0.000 1.088 297 D CA -0.186 53.806 54.000 -0.014 0.000 0.882 297 D CB 1.181 41.989 40.800 0.012 0.000 1.037 297 D HN 0.499 nan 8.370 nan 0.000 0.520 298 I N 2.663 123.195 120.570 -0.064 0.000 2.333 298 I HA -0.135 4.034 4.170 -0.002 0.000 0.246 298 I C 2.111 178.300 176.117 0.120 0.000 1.106 298 I CA 0.177 61.422 61.300 -0.090 0.000 1.411 298 I CB -0.000 37.752 38.000 -0.413 0.000 1.082 298 I HN 0.362 nan 8.210 nan 0.000 0.420 299 L N 1.408 122.764 121.223 0.223 0.000 1.990 299 L HA -0.145 4.194 4.340 -0.002 0.000 0.213 299 L C 2.335 179.302 176.870 0.162 0.000 1.072 299 L CA 2.416 57.443 54.840 0.312 0.000 0.755 299 L CB -1.352 40.898 42.059 0.318 0.000 0.889 299 L HN 0.212 nan 8.230 nan 0.000 0.432 300 G N -0.362 108.488 108.800 0.083 0.000 2.446 300 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 300 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 300 G C 1.664 176.579 174.900 0.026 0.000 1.168 300 G CA 1.230 46.343 45.100 0.021 0.000 0.771 300 G HN 0.502 nan 8.290 nan 0.000 0.551 301 I N 0.320 120.910 120.570 0.034 0.000 2.163 301 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 301 I C 2.789 178.938 176.117 0.054 0.000 1.085 301 I CA 0.774 62.090 61.300 0.026 0.000 1.347 301 I CB -0.257 37.746 38.000 0.005 0.000 1.044 301 I HN 0.047 nan 8.210 nan 0.000 0.408 302 V N -0.170 119.815 119.914 0.118 0.000 2.427 302 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 302 V C 2.548 178.685 176.094 0.072 0.000 1.051 302 V CA 1.614 63.995 62.300 0.135 0.000 1.048 302 V CB -0.596 31.389 31.823 0.270 0.000 0.666 302 V HN 0.575 nan 8.190 nan 0.000 0.456 303 C N -0.353 118.990 119.300 0.072 0.000 2.413 303 C HA -0.172 4.287 4.460 -0.002 0.000 0.276 303 C C 2.919 177.919 174.990 0.018 0.000 1.236 303 C CA 0.815 59.862 59.018 0.048 0.000 1.735 303 C CB -1.007 26.753 27.740 0.034 0.000 2.031 303 C HN 0.567 nan 8.230 nan 0.000 0.474 304 Q N 0.533 120.338 119.800 0.009 0.000 2.124 304 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 304 Q C 2.191 178.197 176.000 0.008 0.000 0.977 304 Q CA 1.323 57.127 55.803 0.001 0.000 0.850 304 Q CB -0.635 28.099 28.738 -0.006 0.000 0.901 304 Q HN 0.691 nan 8.270 nan 0.000 0.429 305 L N 0.254 121.484 121.223 0.011 0.000 2.046 305 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 305 L C 2.589 179.455 176.870 -0.007 0.000 1.077 305 L CA 1.155 55.998 54.840 0.006 0.000 0.747 305 L CB -0.397 41.663 42.059 0.002 0.000 0.896 305 L HN 0.173 nan 8.230 nan 0.000 0.432 306 R N 0.008 120.495 120.500 -0.021 0.000 2.148 306 R HA -0.085 4.254 4.340 -0.002 0.000 0.227 306 R C 2.272 178.548 176.300 -0.040 0.000 1.103 306 R CA 0.937 57.001 56.100 -0.060 0.000 0.983 306 R CB -0.373 29.869 30.300 -0.096 0.000 0.874 306 R HN 0.372 nan 8.270 nan 0.000 0.451 307 L N 0.876 122.092 121.223 -0.013 0.000 2.079 307 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 307 L C 1.575 178.452 176.870 0.013 0.000 1.081 307 L CA 1.267 56.108 54.840 0.001 0.000 0.752 307 L CB -0.362 41.700 42.059 0.005 0.000 0.896 307 L HN 0.125 nan 8.230 nan 0.000 0.433 308 D N -0.687 119.725 120.400 0.019 0.000 2.213 308 D HA -0.015 4.624 4.640 -0.002 0.000 0.205 308 D C 0.892 177.213 176.300 0.035 0.000 0.961 308 D CA 0.755 54.780 54.000 0.041 0.000 0.853 308 D CB 0.235 41.070 40.800 0.059 0.000 0.967 308 D HN 0.147 nan 8.370 nan 0.000 0.496 309 R N 0.028 120.536 120.500 0.014 0.000 2.523 309 R HA 0.421 4.760 4.340 -0.002 0.000 0.278 309 R C -0.510 175.777 176.300 -0.022 0.000 1.150 309 R CA -0.429 55.681 56.100 0.017 0.000 0.987 309 R CB 1.258 31.574 30.300 0.026 0.000 1.232 309 R HN -0.012 nan 8.270 nan 0.000 0.424 310 G N 0.947 109.734 108.800 -0.021 0.000 2.432 310 G HA2 0.372 4.331 3.960 -0.002 0.000 0.239 310 G HA3 0.372 4.331 3.960 -0.002 0.000 0.239 310 G C 0.998 175.658 174.900 -0.400 0.000 1.291 310 G CA 0.535 45.505 45.100 -0.217 0.000 0.863 310 G HN 1.183 nan 8.290 nan 0.000 0.560 311 G N 1.192 109.562 108.800 -0.717 0.000 2.179 311 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 311 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 311 G C 0.680 175.501 174.900 -0.132 0.000 0.977 311 G CA 0.336 45.066 45.100 -0.618 0.000 0.641 311 G HN 0.657 nan 8.290 nan 0.000 0.533 312 M N 0.651 120.203 119.600 -0.079 0.000 2.290 312 M HA 0.277 4.756 4.480 -0.002 0.000 0.356 312 M C 1.367 177.712 176.300 0.074 0.000 1.448 312 M CA 0.780 56.085 55.300 0.008 0.000 0.993 312 M CB -0.814 31.786 32.600 -0.000 0.000 1.934 312 M HN 0.636 nan 8.290 nan 0.000 0.461 313 I N 1.870 122.510 120.570 0.116 0.000 7.932 313 I HA -0.308 3.861 4.170 -0.002 0.000 0.126 313 I C 0.975 177.268 176.117 0.294 0.000 1.847 313 I CA 0.199 61.623 61.300 0.207 0.000 2.038 313 I CB -0.548 37.637 38.000 0.309 0.000 3.738 313 I HN 0.843 nan 8.210 nan 0.000 0.169 314 Q N 4.219 124.148 119.800 0.216 0.000 2.204 314 Q HA -0.010 4.329 4.340 -0.002 0.000 0.198 314 Q C 0.888 177.057 176.000 0.282 0.000 0.946 314 Q CA 1.793 57.746 55.803 0.249 0.000 0.859 314 Q CB 0.534 29.382 28.738 0.184 0.000 0.946 314 Q HN 0.818 nan 8.270 nan 0.000 0.474 315 T N -4.292 110.280 114.554 0.031 0.000 2.924 315 T HA 0.665 5.013 4.350 -0.002 0.000 0.291 315 T C 0.715 174.958 174.700 -0.763 0.000 1.045 315 T CA -0.266 61.746 62.100 -0.146 0.000 1.015 315 T CB 1.657 70.508 68.868 -0.027 0.000 1.103 315 T HN 0.105 nan 8.240 nan 0.000 0.496 316 A N 0.559 122.969 122.820 -0.683 0.000 1.933 316 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 316 A C 2.166 179.609 177.584 -0.235 0.000 1.175 316 A CA 1.905 53.572 52.037 -0.618 0.000 0.628 316 A CB -1.087 17.853 19.000 -0.100 0.000 0.814 316 A HN 1.030 nan 8.150 nan 0.000 0.444 317 E N -0.288 119.839 120.200 -0.122 0.000 2.085 317 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 317 E C 2.158 178.776 176.600 0.031 0.000 0.994 317 E CA 1.549 57.935 56.400 -0.023 0.000 0.801 317 E CB -0.177 29.519 29.700 -0.007 0.000 0.743 317 E HN 0.775 nan 8.360 nan 0.000 0.453 318 Q N -0.773 119.026 119.800 -0.002 0.000 2.096 318 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 318 Q C 1.998 178.104 176.000 0.177 0.000 0.982 318 Q CA 1.728 57.593 55.803 0.103 0.000 0.850 318 Q CB -0.276 28.517 28.738 0.092 0.000 0.901 318 Q HN 0.394 nan 8.270 nan 0.000 0.422 319 Y N 1.501 121.728 120.300 -0.122 0.000 2.181 319 Y HA -0.252 4.297 4.550 -0.002 0.000 0.288 319 Y C 2.102 178.110 175.900 0.180 0.000 1.146 319 Y CA 1.777 59.872 58.100 -0.009 0.000 1.164 319 Y CB -0.045 38.276 38.460 -0.232 0.000 0.982 319 Y HN 0.102 nan 8.280 nan 0.000 0.515 320 Q N -1.437 118.427 119.800 0.106 0.000 2.124 320 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 320 Q C 2.134 178.209 176.000 0.126 0.000 0.977 320 Q CA 1.798 57.625 55.803 0.041 0.000 0.850 320 Q CB -0.468 28.286 28.738 0.027 0.000 0.901 320 Q HN 0.547 nan 8.270 nan 0.000 0.429 321 F N 0.800 120.762 119.950 0.021 0.000 2.171 321 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 321 F C 1.850 177.682 175.800 0.054 0.000 1.090 321 F CA 0.705 58.723 58.000 0.030 0.000 1.293 321 F CB -0.055 38.942 39.000 -0.005 0.000 1.013 321 F HN 0.073 nan 8.300 nan 0.000 0.486 322 L N 0.284 121.588 121.223 0.136 0.000 2.042 322 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 322 L C 2.206 178.957 176.870 -0.199 0.000 1.076 322 L CA 2.112 56.924 54.840 -0.047 0.000 0.749 322 L CB -1.203 40.813 42.059 -0.072 0.000 0.893 322 L HN 0.151 nan 8.230 nan 0.000 0.432 323 H N -2.152 116.785 119.070 -0.220 0.000 2.321 323 H HA -0.182 4.373 4.556 -0.002 0.000 0.300 323 H C 2.189 177.400 175.328 -0.195 0.000 1.087 323 H CA 1.916 57.836 56.048 -0.214 0.000 1.319 323 H CB -0.478 29.156 29.762 -0.212 0.000 1.379 323 H HN 0.597 nan 8.280 nan 0.000 0.501 324 H N -0.009 118.959 119.070 -0.171 0.000 2.319 324 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 324 H C 1.924 177.042 175.328 -0.350 0.000 1.092 324 H CA 2.365 58.248 56.048 -0.276 0.000 1.302 324 H CB -0.240 29.308 29.762 -0.358 0.000 1.373 324 H HN 0.241 nan 8.280 nan 0.000 0.497 325 T N 0.669 114.949 114.554 -0.457 0.000 2.746 325 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 325 T C 2.186 176.723 174.700 -0.272 0.000 1.039 325 T CA 1.503 63.351 62.100 -0.421 0.000 1.142 325 T CB -0.252 68.396 68.868 -0.367 0.000 0.866 325 T HN 0.244 nan 8.240 nan 0.000 0.444 326 L N 0.528 121.609 121.223 -0.236 0.000 2.131 326 L HA 0.054 4.393 4.340 -0.002 0.000 0.206 326 L C 3.034 179.836 176.870 -0.113 0.000 1.087 326 L CA 0.795 55.544 54.840 -0.151 0.000 0.767 326 L CB -0.642 41.299 42.059 -0.196 0.000 0.917 326 L HN 0.224 nan 8.230 nan 0.000 0.441 327 A N 0.552 123.260 122.820 -0.186 0.000 1.892 327 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 327 A C 2.247 179.713 177.584 -0.196 0.000 1.188 327 A CA 1.666 53.590 52.037 -0.189 0.000 0.631 327 A CB -0.799 18.070 19.000 -0.220 0.000 0.822 327 A HN 0.356 nan 8.150 nan 0.000 0.447 328 L N -2.369 118.692 121.223 -0.269 0.000 2.042 328 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 328 L C 2.622 179.432 176.870 -0.100 0.000 1.076 328 L CA 1.952 56.664 54.840 -0.213 0.000 0.749 328 L CB -0.682 41.219 42.059 -0.263 0.000 0.893 328 L HN 0.600 nan 8.230 nan 0.000 0.432 329 Y N 0.713 120.908 120.300 -0.176 0.000 2.224 329 Y HA -0.252 4.297 4.550 -0.002 0.000 0.289 329 Y C 2.472 178.307 175.900 -0.108 0.000 1.146 329 Y CA 1.049 59.072 58.100 -0.128 0.000 1.182 329 Y CB -0.278 38.105 38.460 -0.129 0.000 0.983 329 Y HN 0.114 nan 8.280 nan 0.000 0.524 330 A N 0.125 122.896 122.820 -0.082 0.000 1.948 330 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 330 A C 2.433 179.907 177.584 -0.185 0.000 1.177 330 A CA 1.862 53.820 52.037 -0.130 0.000 0.636 330 A CB -1.685 17.274 19.000 -0.068 0.000 0.815 330 A HN 0.586 nan 8.150 nan 0.000 0.449 331 G N -1.337 107.362 108.800 -0.168 0.000 2.534 331 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.217 331 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.217 331 G C 1.430 176.229 174.900 -0.167 0.000 1.128 331 G CA 0.730 45.745 45.100 -0.142 0.000 0.784 331 G HN 0.680 nan 8.290 nan 0.000 0.542 332 Q N -0.527 119.123 119.800 -0.250 0.000 2.432 332 Q HA 0.241 4.580 4.340 -0.002 0.000 0.205 332 Q C 0.537 176.370 176.000 -0.278 0.000 0.945 332 Q CA -0.080 55.568 55.803 -0.259 0.000 0.924 332 Q CB 0.189 28.737 28.738 -0.315 0.000 1.016 332 Q HN 0.361 nan 8.270 nan 0.000 0.503 333 L N 2.669 123.706 121.223 -0.310 0.000 2.349 333 L HA 0.239 4.578 4.340 -0.002 0.000 0.275 333 L C -2.071 174.715 176.870 -0.140 0.000 1.115 333 L CA -2.220 52.471 54.840 -0.249 0.000 0.820 333 L CB 0.274 42.191 42.059 -0.237 0.000 1.135 333 L HN -0.122 nan 8.230 nan 0.000 0.445 334 P HA -0.001 nan 4.420 nan 0.000 0.264 334 P C -0.290 176.978 177.300 -0.052 0.000 1.183 334 P CA -0.153 62.906 63.100 -0.068 0.000 0.763 334 P CB 0.321 31.989 31.700 -0.054 0.000 0.807 335 E N 0.000 120.176 120.200 -0.041 0.000 2.725 335 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 335 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 335 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440