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 3ia4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQXDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 4.411 125.018 120.570 0.061 0.000 2.496 2 I HA 0.240 4.409 4.170 -0.000 0.000 0.285 2 I C -0.313 175.862 176.117 0.096 0.000 1.080 2 I CA -0.451 60.900 61.300 0.084 0.000 1.404 2 I CB 1.091 39.152 38.000 0.102 0.000 1.403 2 I HN 0.358 nan 8.210 nan 0.000 0.539 3 V N 6.545 126.524 119.914 0.109 0.000 2.333 3 V HA 0.258 4.378 4.120 -0.000 0.000 0.274 3 V C 0.104 176.300 176.094 0.170 0.000 1.028 3 V CA -0.077 62.295 62.300 0.120 0.000 0.851 3 V CB 1.042 32.929 31.823 0.107 0.000 1.000 3 V HN 0.756 nan 8.190 nan 0.000 0.456 4 S N 6.373 122.178 115.700 0.175 0.000 2.578 4 S HA 0.756 5.225 4.470 -0.000 0.000 0.301 4 S C -0.420 174.310 174.600 0.218 0.000 1.091 4 S CA -0.709 57.636 58.200 0.242 0.000 1.032 4 S CB 1.684 65.056 63.200 0.287 0.000 1.064 4 S HN 0.615 nan 8.310 nan 0.000 0.508 5 M N 2.682 122.446 119.600 0.272 0.000 2.465 5 M HA 0.575 5.055 4.480 -0.000 0.000 0.316 5 M C -1.122 175.329 176.300 0.251 0.000 1.121 5 M CA -0.492 54.990 55.300 0.303 0.000 0.934 5 M CB 2.009 34.834 32.600 0.374 0.000 1.692 5 M HN 0.570 nan 8.290 nan 0.000 0.444 6 I N 2.105 122.834 120.570 0.264 0.000 2.498 6 I HA 0.891 5.061 4.170 -0.000 0.000 0.290 6 I C -1.394 174.854 176.117 0.217 0.000 1.032 6 I CA -0.184 61.234 61.300 0.197 0.000 1.073 6 I CB 1.408 39.476 38.000 0.114 0.000 1.251 6 I HN 0.913 nan 8.210 nan 0.000 0.426 7 A N 5.323 128.141 122.820 -0.004 0.000 2.612 7 A HA 0.894 5.214 4.320 -0.000 0.000 0.293 7 A C -1.721 175.771 177.584 -0.154 0.000 1.075 7 A CA -0.455 51.539 52.037 -0.071 0.000 0.680 7 A CB 1.599 20.302 19.000 -0.494 0.000 1.279 7 A HN 0.931 nan 8.150 nan 0.000 0.411 8 A N 0.781 123.573 122.820 -0.047 0.000 2.291 8 A HA 0.698 5.018 4.320 -0.000 0.000 0.311 8 A C -1.407 176.138 177.584 -0.064 0.000 1.224 8 A CA -0.283 51.709 52.037 -0.074 0.000 0.821 8 A CB 0.283 19.331 19.000 0.081 0.000 1.172 8 A HN 0.822 nan 8.150 nan 0.000 0.494 9 L N 2.239 123.320 121.223 -0.237 0.000 2.313 9 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 9 L C 0.802 177.554 176.870 -0.198 0.000 1.013 9 L CA 0.185 54.947 54.840 -0.129 0.000 0.816 9 L CB 1.393 43.373 42.059 -0.131 0.000 1.236 9 L HN 0.845 nan 8.230 nan 0.000 0.419 10 A N 2.945 125.651 122.820 -0.190 0.000 2.275 10 A HA 0.482 4.802 4.320 -0.000 0.000 0.282 10 A C 0.296 177.875 177.584 -0.007 0.000 1.275 10 A CA -0.526 51.389 52.037 -0.203 0.000 0.842 10 A CB 0.081 18.980 19.000 -0.168 0.000 1.280 10 A HN 0.704 nan 8.150 nan 0.000 0.508 11 N N 1.116 119.817 118.700 0.002 0.000 2.374 11 N HA 0.023 4.763 4.740 -0.000 0.000 0.241 11 N C -0.018 175.570 175.510 0.130 0.000 1.262 11 N CA 0.720 53.804 53.050 0.057 0.000 0.880 11 N CB -0.169 38.340 38.487 0.037 0.000 1.105 11 N HN 0.552 nan 8.380 nan 0.000 0.438 12 N N 0.858 119.644 118.700 0.145 0.000 2.741 12 N HA -0.244 4.495 4.740 -0.000 0.000 0.251 12 N C -0.644 175.074 175.510 0.345 0.000 1.112 12 N CA 0.865 54.041 53.050 0.210 0.000 0.750 12 N CB -0.760 37.865 38.487 0.230 0.000 1.119 12 N HN 0.678 nan 8.380 nan 0.000 0.561 13 R N -3.017 117.662 120.500 0.298 0.000 3.875 13 R HA -0.186 4.153 4.340 -0.000 0.000 0.321 13 R C -0.244 176.268 176.300 0.353 0.000 1.196 13 R CA 0.963 57.278 56.100 0.360 0.000 0.868 13 R CB -2.181 28.392 30.300 0.456 0.000 1.333 13 R HN 0.148 nan 8.270 nan 0.000 0.522 14 V N 2.087 122.138 119.914 0.227 0.000 2.585 14 V HA 0.019 4.138 4.120 -0.000 0.000 0.296 14 V C 1.831 177.989 176.094 0.106 0.000 1.035 14 V CA 1.176 63.451 62.300 -0.042 0.000 1.084 14 V CB 0.933 32.748 31.823 -0.013 0.000 0.953 14 V HN 0.374 nan 8.190 nan 0.000 0.483 15 I N 1.819 122.397 120.570 0.013 0.000 4.456 15 I HA 0.665 4.835 4.170 -0.000 0.000 0.329 15 I C 0.738 176.814 176.117 -0.068 0.000 1.313 15 I CA 0.229 61.624 61.300 0.159 0.000 1.205 15 I CB 0.794 38.937 38.000 0.238 0.000 1.179 15 I HN 0.609 nan 8.210 nan 0.000 0.419 16 G N 1.732 110.400 108.800 -0.219 0.000 2.698 16 G HA2 0.646 4.606 3.960 -0.000 0.000 0.293 16 G HA3 0.646 4.606 3.960 -0.000 0.000 0.293 16 G C -2.341 172.379 174.900 -0.300 0.000 1.437 16 G CA -0.530 44.403 45.100 -0.278 0.000 0.852 16 G HN 0.075 nan 8.290 nan 0.000 0.499 17 L N 0.449 121.515 121.223 -0.261 0.000 2.543 17 L HA 0.595 4.935 4.340 -0.000 0.000 0.265 17 L C -0.668 176.109 176.870 -0.156 0.000 0.945 17 L CA -0.264 54.457 54.840 -0.199 0.000 0.869 17 L CB 1.865 43.821 42.059 -0.173 0.000 1.294 17 L HN 0.672 nan 8.230 nan 0.000 0.405 18 D N 3.355 123.687 120.400 -0.114 0.000 2.751 18 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 18 D C 0.518 176.755 176.300 -0.104 0.000 1.149 18 D CA 1.472 55.417 54.000 -0.091 0.000 0.682 18 D CB -0.907 39.845 40.800 -0.081 0.000 1.068 18 D HN 0.906 nan 8.370 nan 0.000 0.429 19 N N -1.222 117.409 118.700 -0.115 0.000 2.741 19 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 19 N C -0.674 174.746 175.510 -0.149 0.000 1.112 19 N CA 1.775 54.755 53.050 -0.117 0.000 0.750 19 N CB -0.217 38.216 38.487 -0.091 0.000 1.119 19 N HN 0.575 nan 8.380 nan 0.000 0.561 20 K N -0.677 119.611 120.400 -0.187 0.000 2.378 20 K HA 0.563 4.883 4.320 -0.000 0.000 0.244 20 K C -0.300 176.085 176.600 -0.359 0.000 1.039 20 K CA -0.863 55.279 56.287 -0.241 0.000 0.863 20 K CB 1.070 33.443 32.500 -0.211 0.000 1.326 20 K HN -0.029 nan 8.250 nan 0.000 0.460 21 M N 2.681 121.978 119.600 -0.505 0.000 2.238 21 M HA 0.259 4.739 4.480 -0.000 0.000 0.350 21 M C -2.053 173.683 176.300 -0.941 0.000 1.138 21 M CA -1.699 53.057 55.300 -0.907 0.000 1.040 21 M CB 1.451 33.362 32.600 -1.148 0.000 1.639 21 M HN 0.234 nan 8.290 nan 0.000 0.451 22 P HA 0.162 nan 4.420 nan 0.000 0.214 22 P C -1.935 175.337 177.300 -0.046 0.000 1.807 22 P CA 0.128 63.019 63.100 -0.347 0.000 0.921 22 P CB -0.778 30.824 31.700 -0.163 0.000 1.835 23 W N -1.164 120.135 121.300 -0.002 0.000 3.066 23 W HA 0.422 5.082 4.660 -0.000 0.000 0.330 23 W C -1.797 174.778 176.519 0.094 0.000 1.253 23 W CA -1.013 56.370 57.345 0.065 0.000 1.187 23 W CB 0.277 29.751 29.460 0.023 0.000 1.434 23 W HN -0.052 nan 8.180 nan 0.000 0.572 24 H N 2.454 121.736 119.070 0.353 0.000 2.595 24 H HA 0.616 5.172 4.556 -0.000 0.000 0.313 24 H C -1.649 173.814 175.328 0.225 0.000 1.023 24 H CA -0.640 55.523 56.048 0.192 0.000 1.218 24 H CB 1.485 31.305 29.762 0.098 0.000 1.403 24 H HN 0.608 nan 8.280 nan 0.000 0.477 25 L N 9.749 130.874 121.223 -0.163 0.000 2.392 25 L HA 0.250 4.590 4.340 -0.000 0.000 0.262 25 L C -2.143 174.582 176.870 -0.243 0.000 1.498 25 L CA -1.059 53.687 54.840 -0.158 0.000 0.820 25 L CB 1.353 43.378 42.059 -0.057 0.000 0.990 25 L HN 0.470 nan 8.230 nan 0.000 0.520 26 P HA -0.107 nan 4.420 nan 0.000 0.220 26 P C 1.294 178.516 177.300 -0.130 0.000 1.148 26 P CA 1.375 64.347 63.100 -0.212 0.000 0.803 26 P CB 0.355 31.941 31.700 -0.189 0.000 0.782 27 A N 0.481 123.229 122.820 -0.120 0.000 2.019 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 27 A C 2.361 179.861 177.584 -0.140 0.000 1.164 27 A CA 1.249 53.237 52.037 -0.081 0.000 0.644 27 A CB -1.053 17.949 19.000 0.005 0.000 0.805 27 A HN 0.076 nan 8.150 nan 0.000 0.449 28 E N 0.169 120.216 120.200 -0.255 0.000 2.150 28 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 28 E C 1.887 178.435 176.600 -0.087 0.000 0.985 28 E CA 0.691 56.921 56.400 -0.284 0.000 0.814 28 E CB -0.191 29.257 29.700 -0.420 0.000 0.752 28 E HN 0.690 nan 8.360 nan 0.000 0.466 29 L N 0.693 121.881 121.223 -0.059 0.000 2.141 29 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 29 L C 2.594 179.524 176.870 0.100 0.000 1.094 29 L CA 0.845 55.697 54.840 0.020 0.000 0.763 29 L CB -0.300 41.744 42.059 -0.025 0.000 0.908 29 L HN 0.061 nan 8.230 nan 0.000 0.437 30 Q N -0.151 119.659 119.800 0.017 0.000 2.119 30 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 30 Q C 2.270 178.262 176.000 -0.012 0.000 0.972 30 Q CA 1.300 57.108 55.803 0.007 0.000 0.847 30 Q CB -0.339 28.386 28.738 -0.022 0.000 0.903 30 Q HN 0.523 nan 8.270 nan 0.000 0.433 31 L N 0.006 121.207 121.223 -0.037 0.000 2.017 31 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 31 L C 2.355 179.213 176.870 -0.021 0.000 1.073 31 L CA 1.360 56.153 54.840 -0.079 0.000 0.745 31 L CB -0.372 41.622 42.059 -0.109 0.000 0.894 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 F N 0.869 120.768 119.950 -0.085 0.000 2.134 32 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 32 F C 2.513 178.276 175.800 -0.063 0.000 1.097 32 F CA 2.203 60.167 58.000 -0.059 0.000 1.264 32 F CB -0.282 38.698 39.000 -0.033 0.000 1.001 32 F HN 0.026 nan 8.300 nan 0.000 0.479 33 K N 0.439 120.807 120.400 -0.053 0.000 2.032 33 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 33 K C 2.310 178.790 176.600 -0.201 0.000 1.048 33 K CA 1.677 57.867 56.287 -0.161 0.000 0.927 33 K CB -0.216 32.288 32.500 0.007 0.000 0.712 33 K HN 0.263 nan 8.250 nan 0.000 0.441 34 R N -0.316 120.102 120.500 -0.137 0.000 2.120 34 R HA -0.085 4.254 4.340 -0.000 0.000 0.234 34 R C 2.185 178.397 176.300 -0.148 0.000 1.123 34 R CA 1.200 57.228 56.100 -0.119 0.000 0.975 34 R CB -0.187 30.058 30.300 -0.091 0.000 0.866 34 R HN 0.251 nan 8.270 nan 0.000 0.446 35 A N 0.182 122.877 122.820 -0.209 0.000 2.123 35 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 35 A C 1.916 179.300 177.584 -0.333 0.000 1.152 35 A CA 1.337 53.242 52.037 -0.220 0.000 0.728 35 A CB -0.086 18.788 19.000 -0.210 0.000 0.814 35 A HN 0.433 nan 8.150 nan 0.000 0.464 36 T N -3.708 110.593 114.554 -0.422 0.000 2.978 36 T HA 0.286 4.636 4.350 -0.000 0.000 0.248 36 T C 0.455 175.004 174.700 -0.252 0.000 1.018 36 T CA -0.331 61.519 62.100 -0.415 0.000 1.026 36 T CB -0.391 68.065 68.868 -0.688 0.000 1.032 36 T HN 0.054 nan 8.240 nan 0.000 0.485 37 L N 3.088 124.184 121.223 -0.210 0.000 2.578 37 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 37 L C 1.480 178.296 176.870 -0.089 0.000 1.227 37 L CA 1.559 56.324 54.840 -0.124 0.000 0.900 37 L CB -0.474 41.529 42.059 -0.094 0.000 1.144 37 L HN 0.716 nan 8.230 nan 0.000 0.496 38 G N 2.801 111.563 108.800 -0.064 0.000 2.148 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 38 G C 0.383 175.257 174.900 -0.043 0.000 0.981 38 G CA 0.499 45.572 45.100 -0.044 0.000 0.670 38 G HN 0.590 nan 8.290 nan 0.000 0.528 39 K N 0.576 120.940 120.400 -0.061 0.000 2.375 39 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 39 K C -2.695 173.878 176.600 -0.045 0.000 0.942 39 K CA -2.260 53.995 56.287 -0.052 0.000 0.806 39 K CB 2.727 35.180 32.500 -0.078 0.000 1.227 39 K HN -0.038 nan 8.250 nan 0.000 0.430 40 P HA 0.100 nan 4.420 nan 0.000 0.271 40 P C -0.658 176.631 177.300 -0.018 0.000 1.218 40 P CA -0.100 62.989 63.100 -0.018 0.000 0.780 40 P CB 0.253 31.948 31.700 -0.008 0.000 0.901 41 I N -0.698 119.870 120.570 -0.004 0.000 2.465 41 I HA 0.610 4.780 4.170 -0.000 0.000 0.291 41 I C -0.938 175.198 176.117 0.031 0.000 1.014 41 I CA -1.330 59.981 61.300 0.018 0.000 1.093 41 I CB 2.251 40.276 38.000 0.043 0.000 1.267 41 I HN -0.083 nan 8.210 nan 0.000 0.431 42 V N 7.278 127.215 119.914 0.039 0.000 2.495 42 V HA 0.629 4.749 4.120 -0.000 0.000 0.298 42 V C 0.125 176.236 176.094 0.028 0.000 1.031 42 V CA -0.432 61.884 62.300 0.028 0.000 0.871 42 V CB 1.646 33.485 31.823 0.027 0.000 0.988 42 V HN 0.922 nan 8.190 nan 0.000 0.432 43 M N 3.328 122.939 119.600 0.019 0.000 2.569 43 M HA 0.841 5.321 4.480 -0.000 0.000 0.279 43 M C -0.065 176.237 176.300 0.003 0.000 1.253 43 M CA -0.539 54.766 55.300 0.009 0.000 0.867 43 M CB 2.144 34.784 32.600 0.068 0.000 1.727 43 M HN 0.603 nan 8.290 nan 0.000 0.467 44 G N 0.852 109.636 108.800 -0.025 0.000 2.599 44 G HA2 0.280 4.240 3.960 -0.000 0.000 0.264 44 G HA3 0.280 4.240 3.960 -0.000 0.000 0.264 44 G C 0.325 175.248 174.900 0.039 0.000 1.200 44 G CA -0.581 44.511 45.100 -0.015 0.000 0.896 44 G HN 0.991 nan 8.290 nan 0.000 0.536 45 R N 0.022 120.532 120.500 0.016 0.000 2.105 45 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 45 R C 1.915 178.258 176.300 0.073 0.000 1.135 45 R CA 1.632 57.761 56.100 0.048 0.000 0.967 45 R CB -0.270 29.945 30.300 -0.141 0.000 0.861 45 R HN 0.564 nan 8.270 nan 0.000 0.442 46 N N -0.116 118.585 118.700 0.003 0.000 2.188 46 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 46 N C 1.617 177.124 175.510 -0.006 0.000 1.018 46 N CA 1.822 54.865 53.050 -0.011 0.000 0.858 46 N CB -0.623 37.842 38.487 -0.037 0.000 0.989 46 N HN 0.212 nan 8.380 nan 0.000 0.426 47 T N 0.967 115.524 114.554 0.005 0.000 2.746 47 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 47 T C 1.598 176.322 174.700 0.041 0.000 1.039 47 T CA 0.670 62.765 62.100 -0.007 0.000 1.142 47 T CB -0.408 68.448 68.868 -0.021 0.000 0.866 47 T HN 0.185 nan 8.240 nan 0.000 0.444 48 F N 2.244 122.190 119.950 -0.007 0.000 2.126 48 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 48 F C 2.185 177.998 175.800 0.022 0.000 1.096 48 F CA 1.332 59.346 58.000 0.023 0.000 1.255 48 F CB -0.418 38.627 39.000 0.074 0.000 0.997 48 F HN 0.212 nan 8.300 nan 0.000 0.479 49 E N -0.878 119.245 120.200 -0.129 0.000 2.153 49 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 49 E C 2.395 178.859 176.600 -0.226 0.000 0.988 49 E CA 1.183 57.453 56.400 -0.217 0.000 0.811 49 E CB -0.368 29.314 29.700 -0.029 0.000 0.746 49 E HN 0.373 nan 8.360 nan 0.000 0.466 50 S N 0.668 116.268 115.700 -0.167 0.000 2.368 50 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 50 S C 1.985 176.470 174.600 -0.193 0.000 1.029 50 S CA 0.740 58.843 58.200 -0.162 0.000 0.988 50 S CB -0.100 63.016 63.200 -0.141 0.000 0.838 50 S HN 0.170 nan 8.310 nan 0.000 0.462 51 I N 0.544 120.985 120.570 -0.214 0.000 2.252 51 I HA 0.002 4.171 4.170 -0.000 0.000 0.245 51 I C 2.105 178.079 176.117 -0.239 0.000 1.102 51 I CA 1.026 62.207 61.300 -0.198 0.000 1.385 51 I CB -0.507 37.413 38.000 -0.132 0.000 1.064 51 I HN 0.592 nan 8.210 nan 0.000 0.414 52 G N 1.542 110.106 108.800 -0.395 0.000 2.175 52 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 52 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 52 G C 0.385 175.089 174.900 -0.326 0.000 0.982 52 G CA 0.315 45.199 45.100 -0.360 0.000 0.641 52 G HN 0.590 nan 8.290 nan 0.000 0.527 53 R N -1.489 118.829 120.500 -0.304 0.000 2.712 53 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 53 R C -3.462 172.929 176.300 0.151 0.000 1.032 53 R CA -1.709 54.352 56.100 -0.066 0.000 0.874 53 R CB 0.296 30.582 30.300 -0.023 0.000 1.256 53 R HN 0.042 nan 8.270 nan 0.000 0.468 54 P HA 0.104 nan 4.420 nan 0.000 0.269 54 P C -0.704 176.685 177.300 0.148 0.000 1.209 54 P CA -0.264 62.996 63.100 0.267 0.000 0.776 54 P CB 0.487 32.280 31.700 0.155 0.000 0.876 55 L N 5.064 126.371 121.223 0.141 0.000 2.276 55 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 55 L C -2.063 174.847 176.870 0.067 0.000 1.061 55 L CA -1.969 52.934 54.840 0.106 0.000 0.807 55 L CB 1.045 43.190 42.059 0.143 0.000 1.177 55 L HN 0.209 nan 8.230 nan 0.000 0.429 56 P HA 0.219 nan 4.420 nan 0.000 0.276 56 P C 0.533 177.841 177.300 0.012 0.000 1.252 56 P CA -0.007 63.109 63.100 0.027 0.000 0.802 56 P CB 1.008 32.720 31.700 0.020 0.000 1.035 57 G N 0.201 109.003 108.800 0.003 0.000 2.155 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 57 G C 0.045 174.934 174.900 -0.018 0.000 0.983 57 G CA -0.047 45.047 45.100 -0.010 0.000 0.676 57 G HN 0.579 nan 8.290 nan 0.000 0.528 58 R N -1.343 119.151 120.500 -0.010 0.000 2.698 58 R HA 0.600 4.940 4.340 -0.000 0.000 0.275 58 R C -0.572 175.725 176.300 -0.006 0.000 1.001 58 R CA -1.071 55.019 56.100 -0.016 0.000 0.896 58 R CB 1.528 31.816 30.300 -0.021 0.000 1.218 58 R HN 0.257 nan 8.270 nan 0.000 0.462 59 L N 2.423 123.639 121.223 -0.012 0.000 2.369 59 L HA 0.253 4.592 4.340 -0.000 0.000 0.279 59 L C -0.734 176.130 176.870 -0.010 0.000 1.108 59 L CA 0.423 55.256 54.840 -0.013 0.000 0.852 59 L CB 0.259 42.309 42.059 -0.015 0.000 1.169 59 L HN 0.511 nan 8.230 nan 0.000 0.452 60 N N 6.715 125.406 118.700 -0.015 0.000 2.437 60 N HA 0.371 5.111 4.740 -0.000 0.000 0.259 60 N C -0.999 174.476 175.510 -0.057 0.000 0.983 60 N CA -0.379 52.662 53.050 -0.015 0.000 0.937 60 N CB 1.313 39.795 38.487 -0.009 0.000 1.122 60 N HN 0.554 nan 8.380 nan 0.000 0.499 61 I N 2.796 123.342 120.570 -0.040 0.000 2.355 61 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 61 I C -0.337 175.749 176.117 -0.051 0.000 0.999 61 I CA -0.791 60.480 61.300 -0.049 0.000 1.163 61 I CB 1.708 39.695 38.000 -0.022 0.000 1.316 61 I HN 0.046 nan 8.210 nan 0.000 0.454 62 V N 7.453 127.315 119.914 -0.087 0.000 2.459 62 V HA 0.396 4.515 4.120 -0.000 0.000 0.295 62 V C -0.000 176.086 176.094 -0.013 0.000 1.029 62 V CA -0.654 61.607 62.300 -0.065 0.000 0.874 62 V CB 1.876 33.596 31.823 -0.172 0.000 0.985 62 V HN 0.474 nan 8.190 nan 0.000 0.438 63 L N 4.175 125.399 121.223 0.002 0.000 2.265 63 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 63 L C 0.252 177.120 176.870 -0.004 0.000 1.058 63 L CA 0.506 55.346 54.840 0.000 0.000 0.809 63 L CB 1.466 43.520 42.059 -0.008 0.000 1.179 63 L HN 0.751 nan 8.230 nan 0.000 0.429 64 S N 2.430 118.132 115.700 0.002 0.000 2.535 64 S HA 0.428 4.897 4.470 -0.000 0.000 0.272 64 S C 0.169 174.763 174.600 -0.011 0.000 1.149 64 S CA -0.770 57.410 58.200 -0.034 0.000 0.888 64 S CB 1.392 64.559 63.200 -0.055 0.000 1.110 64 S HN 0.681 nan 8.310 nan 0.000 0.463 65 R N 1.489 121.971 120.500 -0.030 0.000 2.317 65 R HA 0.213 4.553 4.340 -0.000 0.000 0.208 65 R C 0.952 177.248 176.300 -0.006 0.000 0.914 65 R CA -0.081 56.012 56.100 -0.012 0.000 1.060 65 R CB 0.179 30.470 30.300 -0.015 0.000 1.015 65 R HN 0.591 nan 8.270 nan 0.000 0.498 69 Y N 1.479 121.776 120.300 -0.005 0.000 2.464 69 Y HA 0.597 5.147 4.550 -0.000 0.000 0.326 69 Y C -0.299 175.590 175.900 -0.019 0.000 0.969 69 Y CA -0.617 57.481 58.100 -0.003 0.000 1.270 69 Y CB 1.663 40.123 38.460 -0.000 0.000 1.103 69 Y HN 0.088 nan 8.280 nan 0.000 0.491 70 Q N 7.463 127.069 119.800 -0.322 0.000 3.429 70 Q HA 0.307 4.646 4.340 -0.000 0.000 0.237 70 Q C -2.647 173.162 176.000 -0.319 0.000 0.932 70 Q CA -1.659 53.966 55.803 -0.297 0.000 0.731 70 Q CB 1.224 29.880 28.738 -0.136 0.000 1.383 70 Q HN 0.616 nan 8.270 nan 0.000 0.446 71 P HA 0.090 nan 4.420 nan 0.000 0.267 71 P C -0.202 177.006 177.300 -0.154 0.000 1.200 71 P CA 0.324 63.270 63.100 -0.256 0.000 0.772 71 P CB 0.511 32.083 31.700 -0.212 0.000 0.855 72 E N 0.758 120.923 120.200 -0.058 0.000 2.413 72 E HA 0.401 4.751 4.350 -0.000 0.000 0.263 72 E C 1.266 177.851 176.600 -0.026 0.000 1.015 72 E CA 0.030 56.406 56.400 -0.040 0.000 0.916 72 E CB -0.516 29.178 29.700 -0.010 0.000 0.947 72 E HN 0.939 nan 8.360 nan 0.000 0.440 73 G N -0.426 108.348 108.800 -0.044 0.000 2.175 73 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.244 73 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.244 73 G C 0.551 175.415 174.900 -0.060 0.000 0.982 73 G CA 0.552 45.638 45.100 -0.024 0.000 0.641 73 G HN 2.048 nan 8.290 nan 0.000 0.527 74 V N -3.164 116.667 119.914 -0.139 0.000 3.130 74 V HA 0.938 5.058 4.120 -0.000 0.000 0.310 74 V C -0.091 175.900 176.094 -0.172 0.000 1.158 74 V CA -0.307 61.873 62.300 -0.200 0.000 1.029 74 V CB 1.984 33.547 31.823 -0.434 0.000 1.057 74 V HN 0.401 nan 8.190 nan 0.000 0.436 75 T N 2.423 116.893 114.554 -0.140 0.000 2.743 75 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 75 T C -0.290 174.348 174.700 -0.104 0.000 0.972 75 T CA -0.186 61.854 62.100 -0.100 0.000 0.967 75 T CB 1.007 69.836 68.868 -0.065 0.000 0.926 75 T HN 0.713 nan 8.240 nan 0.000 0.459 76 V N 5.202 125.063 119.914 -0.089 0.000 2.439 76 V HA 0.604 4.724 4.120 -0.000 0.000 0.282 76 V C 0.280 176.364 176.094 -0.017 0.000 1.039 76 V CA -0.645 61.627 62.300 -0.046 0.000 0.913 76 V CB 1.264 33.080 31.823 -0.011 0.000 0.983 76 V HN 0.766 nan 8.190 nan 0.000 0.460 77 V N 2.071 121.982 119.914 -0.005 0.000 2.914 77 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 77 V C 0.441 176.539 176.094 0.007 0.000 1.084 77 V CA -0.168 62.131 62.300 -0.001 0.000 0.963 77 V CB 1.859 33.679 31.823 -0.005 0.000 1.025 77 V HN 0.832 nan 8.190 nan 0.000 0.432 78 A N 2.108 124.932 122.820 0.007 0.000 2.348 78 A HA 0.611 4.931 4.320 -0.000 0.000 0.224 78 A C 0.961 178.548 177.584 0.004 0.000 1.227 78 A CA 0.778 52.819 52.037 0.007 0.000 0.885 78 A CB -0.399 18.606 19.000 0.008 0.000 0.933 78 A HN 1.521 nan 8.150 nan 0.000 0.506 79 T N -4.870 109.687 114.554 0.004 0.000 2.864 79 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 79 T C 0.694 175.398 174.700 0.007 0.000 1.166 79 T CA -0.570 61.533 62.100 0.006 0.000 1.007 79 T CB 0.711 69.583 68.868 0.007 0.000 1.219 79 T HN -0.084 nan 8.240 nan 0.000 0.506 80 L N 0.693 121.922 121.223 0.011 0.000 2.083 80 L HA 0.040 4.379 4.340 -0.000 0.000 0.209 80 L C 3.479 180.358 176.870 0.016 0.000 1.083 80 L CA 2.245 57.094 54.840 0.015 0.000 0.752 80 L CB -1.014 41.058 42.059 0.021 0.000 0.899 80 L HN 1.045 nan 8.230 nan 0.000 0.433 81 E N 0.052 120.261 120.200 0.014 0.000 2.077 81 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 81 E C 1.761 178.367 176.600 0.010 0.000 0.989 81 E CA 1.778 58.186 56.400 0.013 0.000 0.800 81 E CB -0.623 29.084 29.700 0.011 0.000 0.746 81 E HN 0.497 nan 8.360 nan 0.000 0.452 82 D N -0.308 120.097 120.400 0.007 0.000 2.183 82 D HA 0.101 4.741 4.640 -0.000 0.000 0.203 82 D C 2.217 178.519 176.300 0.003 0.000 0.969 82 D CA 1.304 55.306 54.000 0.004 0.000 0.842 82 D CB -0.331 40.471 40.800 0.002 0.000 0.957 82 D HN 0.475 nan 8.370 nan 0.000 0.484 83 A N 0.595 123.418 122.820 0.005 0.000 1.883 83 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 83 A C 2.480 180.069 177.584 0.008 0.000 1.186 83 A CA 1.448 53.488 52.037 0.005 0.000 0.624 83 A CB -0.868 18.137 19.000 0.008 0.000 0.822 83 A HN 0.146 nan 8.150 nan 0.000 0.444 84 V N -0.343 119.579 119.914 0.013 0.000 2.287 84 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 84 V C 2.573 178.674 176.094 0.011 0.000 1.053 84 V CA 2.070 64.379 62.300 0.016 0.000 1.027 84 V CB -0.876 30.959 31.823 0.019 0.000 0.646 84 V HN 0.382 nan 8.190 nan 0.000 0.447 85 V N 0.274 120.193 119.914 0.008 0.000 2.343 85 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 85 V C 2.685 178.780 176.094 0.002 0.000 1.051 85 V CA 2.045 64.348 62.300 0.005 0.000 1.036 85 V CB -1.112 30.713 31.823 0.003 0.000 0.654 85 V HN 0.573 nan 8.190 nan 0.000 0.451 86 A N -0.157 122.662 122.820 -0.000 0.000 1.969 86 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 86 A C 2.363 179.944 177.584 -0.004 0.000 1.169 86 A CA 1.775 53.809 52.037 -0.005 0.000 0.635 86 A CB -0.600 18.394 19.000 -0.010 0.000 0.810 86 A HN 0.572 nan 8.150 nan 0.000 0.445 87 A N -1.132 121.688 122.820 0.000 0.000 2.015 87 A HA 0.399 4.719 4.320 -0.000 0.000 0.219 87 A C 1.738 179.324 177.584 0.003 0.000 1.163 87 A CA 1.553 53.591 52.037 0.002 0.000 0.646 87 A CB -1.186 17.819 19.000 0.009 0.000 0.806 87 A HN 2.133 nan 8.150 nan 0.000 0.448 88 G N -0.824 107.978 108.800 0.004 0.000 2.782 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 88 G C -0.339 174.565 174.900 0.007 0.000 1.372 88 G CA 0.084 45.186 45.100 0.004 0.000 0.862 88 G HN 0.525 nan 8.290 nan 0.000 0.547 89 D N 0.230 120.634 120.400 0.007 0.000 2.801 89 D HA 0.412 5.052 4.640 -0.000 0.000 0.232 89 D C 1.168 177.474 176.300 0.010 0.000 1.128 89 D CA 0.515 54.521 54.000 0.010 0.000 1.003 89 D CB -0.259 40.545 40.800 0.008 0.000 1.110 89 D HN 0.957 nan 8.370 nan 0.000 0.477 90 V N -1.389 118.532 119.914 0.012 0.000 3.211 90 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 90 V C 1.554 177.659 176.094 0.019 0.000 1.096 90 V CA 0.055 62.362 62.300 0.012 0.000 1.029 90 V CB 0.796 32.623 31.823 0.008 0.000 1.137 90 V HN 0.141 nan 8.190 nan 0.000 0.453 91 E N -0.198 120.014 120.200 0.021 0.000 2.077 91 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 91 E C 0.951 177.575 176.600 0.040 0.000 0.989 91 E CA 1.626 58.043 56.400 0.029 0.000 0.800 91 E CB -0.100 29.618 29.700 0.030 0.000 0.746 91 E HN 0.945 nan 8.360 nan 0.000 0.452 92 E N -1.094 119.128 120.200 0.036 0.000 2.321 92 E HA 0.459 4.809 4.350 -0.000 0.000 0.281 92 E C -1.494 175.124 176.600 0.030 0.000 0.910 92 E CA -0.679 55.750 56.400 0.049 0.000 0.770 92 E CB 1.498 31.238 29.700 0.067 0.000 1.225 92 E HN 0.318 nan 8.360 nan 0.000 0.417 93 L N 1.024 122.270 121.223 0.038 0.000 2.334 93 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 93 L C -0.875 176.009 176.870 0.023 0.000 1.013 93 L CA -0.705 54.149 54.840 0.023 0.000 0.816 93 L CB 1.507 43.585 42.059 0.031 0.000 1.278 93 L HN 0.410 nan 8.230 nan 0.000 0.431 94 M N 4.108 123.705 119.600 -0.004 0.000 2.114 94 M HA 0.475 4.955 4.480 -0.000 0.000 0.332 94 M C -0.745 175.587 176.300 0.054 0.000 1.014 94 M CA -0.316 54.975 55.300 -0.014 0.000 0.956 94 M CB 1.278 33.810 32.600 -0.115 0.000 1.551 94 M HN 0.635 nan 8.290 nan 0.000 0.427 95 I N 5.160 125.802 120.570 0.119 0.000 2.352 95 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 95 I C 1.263 177.521 176.117 0.235 0.000 1.036 95 I CA -0.036 61.355 61.300 0.152 0.000 1.336 95 I CB 0.670 38.790 38.000 0.200 0.000 1.407 95 I HN 0.715 nan 8.210 nan 0.000 0.497 96 I N 3.220 123.888 120.570 0.164 0.000 3.914 96 I HA 0.646 4.816 4.170 -0.000 0.000 0.333 96 I C 0.579 176.734 176.117 0.063 0.000 1.449 96 I CA -0.247 61.202 61.300 0.248 0.000 1.135 96 I CB 0.004 38.206 38.000 0.336 0.000 1.073 96 I HN 0.687 nan 8.210 nan 0.000 0.401 97 G N 0.148 108.736 108.800 -0.353 0.000 2.423 97 G HA2 0.229 4.189 3.960 -0.000 0.000 0.684 97 G HA3 0.229 4.189 3.960 -0.000 0.000 0.684 97 G C -0.348 174.291 174.900 -0.435 0.000 1.309 97 G CA -0.579 44.023 45.100 -0.830 0.000 0.950 97 G HN 0.551 nan 8.290 nan 0.000 0.587 98 G N -1.244 107.346 108.800 -0.351 0.000 2.849 98 G HA2 0.749 4.709 3.960 -0.000 0.000 0.174 98 G HA3 0.749 4.709 3.960 -0.000 0.000 0.174 98 G C 1.617 176.332 174.900 -0.308 0.000 1.370 98 G CA 1.276 46.181 45.100 -0.324 0.000 1.040 98 G HN 1.973 nan 8.290 nan 0.000 0.582 99 A N -0.723 122.107 122.820 0.018 0.000 1.908 99 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 99 A C 2.610 180.236 177.584 0.070 0.000 1.181 99 A CA 3.358 55.493 52.037 0.163 0.000 0.627 99 A CB -1.516 17.598 19.000 0.190 0.000 0.818 99 A HN 1.123 nan 8.150 nan 0.000 0.445 100 T N -1.235 113.326 114.554 0.012 0.000 2.699 100 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 100 T C 1.727 176.421 174.700 -0.010 0.000 1.036 100 T CA 1.746 63.851 62.100 0.008 0.000 1.147 100 T CB -0.497 68.368 68.868 -0.006 0.000 0.862 100 T HN 0.243 nan 8.240 nan 0.000 0.446 101 I N -0.027 120.495 120.570 -0.081 0.000 2.353 101 I HA 0.011 4.180 4.170 -0.000 0.000 0.248 101 I C 2.439 178.556 176.117 0.001 0.000 1.119 101 I CA 0.909 62.165 61.300 -0.074 0.000 1.417 101 I CB -1.577 36.331 38.000 -0.153 0.000 1.078 101 I HN 0.203 nan 8.210 nan 0.000 0.421 102 Y N 1.892 122.199 120.300 0.010 0.000 2.165 102 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 102 Y C 2.544 178.395 175.900 -0.081 0.000 1.155 102 Y CA 0.957 59.022 58.100 -0.057 0.000 1.164 102 Y CB -1.269 37.064 38.460 -0.211 0.000 0.978 102 Y HN 0.260 nan 8.280 nan 0.000 0.513 103 N N 0.154 118.919 118.700 0.109 0.000 2.069 103 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 103 N C 1.727 177.286 175.510 0.082 0.000 1.031 103 N CA 1.544 54.635 53.050 0.067 0.000 0.852 103 N CB -0.527 37.996 38.487 0.060 0.000 1.018 103 N HN 0.502 nan 8.380 nan 0.000 0.423 104 Q N -0.989 118.856 119.800 0.074 0.000 2.230 104 Q HA 0.058 4.397 4.340 -0.000 0.000 0.202 104 Q C 1.329 177.381 176.000 0.087 0.000 0.963 104 Q CA 0.806 56.650 55.803 0.068 0.000 0.866 104 Q CB 0.173 28.939 28.738 0.047 0.000 0.931 104 Q HN 0.410 nan 8.270 nan 0.000 0.452 105 C N -0.646 118.721 119.300 0.111 0.000 3.065 105 C HA 0.156 4.616 4.460 -0.000 0.000 0.285 105 C C 2.153 177.242 174.990 0.165 0.000 1.257 105 C CA -0.599 58.496 59.018 0.128 0.000 1.691 105 C CB -0.532 27.292 27.740 0.139 0.000 2.089 105 C HN 0.473 nan 8.230 nan 0.000 0.630 106 L N 2.831 124.167 121.223 0.187 0.000 2.021 106 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 106 L C 2.538 179.565 176.870 0.263 0.000 1.074 106 L CA 2.674 57.674 54.840 0.266 0.000 0.760 106 L CB -0.691 41.536 42.059 0.280 0.000 0.889 106 L HN 0.297 nan 8.230 nan 0.000 0.433 107 A N -1.064 121.874 122.820 0.197 0.000 2.076 107 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 107 A C 2.212 179.776 177.584 -0.034 0.000 1.160 107 A CA 1.610 53.668 52.037 0.034 0.000 0.653 107 A CB -0.921 18.132 19.000 0.088 0.000 0.801 107 A HN 0.607 nan 8.150 nan 0.000 0.455 108 A N -1.185 121.663 122.820 0.048 0.000 2.267 108 A HA 0.649 4.969 4.320 -0.000 0.000 0.213 108 A C 1.189 178.819 177.584 0.076 0.000 1.192 108 A CA 0.610 52.670 52.037 0.039 0.000 0.851 108 A CB -0.459 18.573 19.000 0.053 0.000 0.881 108 A HN 0.874 nan 8.150 nan 0.000 0.494 109 A N 0.252 123.159 122.820 0.146 0.000 2.401 109 A HA 0.425 4.745 4.320 -0.000 0.000 0.259 109 A C 0.379 178.095 177.584 0.220 0.000 1.103 109 A CA -0.127 52.045 52.037 0.225 0.000 0.789 109 A CB 0.255 19.459 19.000 0.340 0.000 1.035 109 A HN 0.301 nan 8.150 nan 0.000 0.491 110 D N 1.016 121.538 120.400 0.203 0.000 2.240 110 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 110 D C 0.392 176.869 176.300 0.295 0.000 0.963 110 D CA 1.093 55.202 54.000 0.182 0.000 0.863 110 D CB 0.322 41.199 40.800 0.129 0.000 0.973 110 D HN 0.573 nan 8.370 nan 0.000 0.501 111 R N -0.044 120.653 120.500 0.329 0.000 2.651 111 R HA 0.576 4.915 4.340 -0.000 0.000 0.278 111 R C -1.009 175.443 176.300 0.253 0.000 1.010 111 R CA -0.572 55.702 56.100 0.290 0.000 0.896 111 R CB 2.423 32.868 30.300 0.241 0.000 1.211 111 R HN -0.136 nan 8.270 nan 0.000 0.456 112 L N 2.988 124.235 121.223 0.040 0.000 2.356 112 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 112 L C -1.058 175.749 176.870 -0.106 0.000 0.996 112 L CA -0.761 54.027 54.840 -0.087 0.000 0.822 112 L CB 1.533 43.272 42.059 -0.533 0.000 1.256 112 L HN 0.584 nan 8.230 nan 0.000 0.413 113 Y N 4.568 124.800 120.300 -0.115 0.000 2.594 113 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 113 Y C -0.096 175.701 175.900 -0.172 0.000 1.010 113 Y CA -0.508 57.577 58.100 -0.026 0.000 1.270 113 Y CB 0.763 39.368 38.460 0.242 0.000 1.125 113 Y HN 0.347 nan 8.280 nan 0.000 0.513 114 L N 3.475 124.469 121.223 -0.381 0.000 2.313 114 L HA 0.495 4.834 4.340 -0.000 0.000 0.283 114 L C -0.130 176.476 176.870 -0.441 0.000 1.013 114 L CA -0.569 53.934 54.840 -0.561 0.000 0.816 114 L CB 1.821 43.355 42.059 -0.875 0.000 1.236 114 L HN 0.443 nan 8.230 nan 0.000 0.419 115 T N 1.685 116.068 114.554 -0.286 0.000 2.767 115 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 115 T C -0.454 174.040 174.700 -0.343 0.000 0.973 115 T CA -0.465 61.574 62.100 -0.102 0.000 0.996 115 T CB 0.371 69.272 68.868 0.055 0.000 0.927 115 T HN 0.307 nan 8.240 nan 0.000 0.456 116 H N 3.322 122.387 119.070 -0.009 0.000 2.504 116 H HA 0.424 4.980 4.556 -0.000 0.000 0.322 116 H C -0.129 175.174 175.328 -0.042 0.000 1.055 116 H CA -0.434 55.574 56.048 -0.066 0.000 1.231 116 H CB 1.042 30.775 29.762 -0.048 0.000 1.417 116 H HN 0.470 nan 8.280 nan 0.000 0.472 117 I N 2.413 122.930 120.570 -0.088 0.000 2.392 117 I HA 0.095 4.265 4.170 -0.000 0.000 0.295 117 I C 0.578 176.626 176.117 -0.115 0.000 0.985 117 I CA -0.477 60.726 61.300 -0.161 0.000 1.221 117 I CB 1.465 39.121 38.000 -0.574 0.000 1.366 117 I HN 0.400 nan 8.210 nan 0.000 0.467 118 E N 6.627 126.810 120.200 -0.030 0.000 1.861 118 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 118 E C -1.100 175.451 176.600 -0.081 0.000 1.137 118 E CA -0.234 56.153 56.400 -0.021 0.000 0.944 118 E CB 0.630 30.351 29.700 0.036 0.000 1.092 118 E HN 0.228 nan 8.360 nan 0.000 0.420 119 L N 1.538 122.677 121.223 -0.140 0.000 2.641 119 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 119 L C -1.197 175.614 176.870 -0.098 0.000 0.926 119 L CA -0.161 54.557 54.840 -0.204 0.000 0.917 119 L CB 2.364 44.126 42.059 -0.495 0.000 1.361 119 L HN 0.044 nan 8.230 nan 0.000 0.417 120 T N 3.248 117.781 114.554 -0.036 0.000 2.743 120 T HA 0.664 5.013 4.350 -0.000 0.000 0.292 120 T C -0.524 174.196 174.700 0.033 0.000 0.972 120 T CA -0.149 61.960 62.100 0.015 0.000 0.967 120 T CB 0.935 69.822 68.868 0.031 0.000 0.926 120 T HN 0.712 nan 8.240 nan 0.000 0.459 121 T N 2.494 117.085 114.554 0.062 0.000 2.916 121 T HA 0.353 4.703 4.350 -0.000 0.000 0.305 121 T C -0.957 173.792 174.700 0.081 0.000 1.119 121 T CA -0.768 61.378 62.100 0.077 0.000 1.008 121 T CB 1.643 70.581 68.868 0.117 0.000 1.129 121 T HN 0.692 nan 8.240 nan 0.000 0.480 122 E N 1.691 121.930 120.200 0.066 0.000 2.398 122 E HA 0.510 4.860 4.350 -0.000 0.000 0.263 122 E C 0.034 176.627 176.600 -0.011 0.000 1.046 122 E CA -0.288 56.151 56.400 0.065 0.000 0.908 122 E CB 0.439 30.173 29.700 0.056 0.000 0.963 122 E HN 0.752 nan 8.360 nan 0.000 0.431 123 G N 1.782 110.542 108.800 -0.068 0.000 2.714 123 G HA2 0.298 4.258 3.960 -0.000 0.000 0.292 123 G HA3 0.298 4.258 3.960 -0.000 0.000 0.292 123 G C -0.752 173.885 174.900 -0.439 0.000 1.308 123 G CA -0.328 44.545 45.100 -0.378 0.000 0.964 123 G HN 0.679 nan 8.290 nan 0.000 0.484 124 D N -1.944 118.123 120.400 -0.555 0.000 2.556 124 D HA 0.225 4.864 4.640 -0.000 0.000 0.237 124 D C 0.144 176.190 176.300 -0.424 0.000 1.296 124 D CA -0.128 53.658 54.000 -0.357 0.000 0.807 124 D CB 0.724 41.480 40.800 -0.073 0.000 1.084 124 D HN 0.250 nan 8.370 nan 0.000 0.510 125 T N 0.074 114.144 114.554 -0.807 0.000 2.993 125 T HA 0.412 4.762 4.350 -0.000 0.000 0.312 125 T C -1.441 172.984 174.700 -0.458 0.000 1.115 125 T CA -0.684 61.231 62.100 -0.308 0.000 1.027 125 T CB 1.672 70.451 68.868 -0.149 0.000 1.116 125 T HN 0.066 nan 8.240 nan 0.000 0.464 126 W N 1.754 123.140 121.300 0.143 0.000 2.936 126 W HA 0.529 5.188 4.660 -0.000 0.000 0.338 126 W C -0.539 176.126 176.519 0.242 0.000 1.121 126 W CA -1.368 56.088 57.345 0.186 0.000 1.209 126 W CB 1.574 31.117 29.460 0.138 0.000 1.420 126 W HN 0.584 nan 8.180 nan 0.000 0.516 127 F N 4.501 124.636 119.950 0.307 0.000 2.459 127 F HA 0.210 4.737 4.527 -0.000 0.000 0.346 127 F C -1.367 174.579 175.800 0.244 0.000 1.128 127 F CA -1.224 56.900 58.000 0.206 0.000 1.268 127 F CB 0.443 39.477 39.000 0.058 0.000 1.161 127 F HN -0.074 nan 8.300 nan 0.000 0.583 128 P HA -0.054 nan 4.420 nan 0.000 0.271 128 P C -1.141 176.230 177.300 0.119 0.000 1.233 128 P CA -0.074 62.976 63.100 -0.084 0.000 0.789 128 P CB 0.448 32.028 31.700 -0.200 0.000 0.951 129 D N 0.514 120.958 120.400 0.073 0.000 2.545 129 D HA -0.022 4.618 4.640 -0.000 0.000 0.227 129 D C 0.967 177.280 176.300 0.022 0.000 1.150 129 D CA -0.272 53.745 54.000 0.029 0.000 1.046 129 D CB -0.878 39.894 40.800 -0.046 0.000 1.098 129 D HN 0.268 nan 8.370 nan 0.000 0.502 130 Y N 0.600 120.998 120.300 0.164 0.000 2.483 130 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 130 Y C 1.298 177.427 175.900 0.382 0.000 1.143 130 Y CA 0.654 58.930 58.100 0.294 0.000 1.289 130 Y CB -0.555 38.028 38.460 0.205 0.000 0.983 130 Y HN 0.214 nan 8.280 nan 0.000 0.556 131 E N 1.083 121.039 120.200 -0.406 0.000 2.511 131 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 131 E C 1.889 178.466 176.600 -0.038 0.000 1.066 131 E CA 0.609 56.908 56.400 -0.168 0.000 0.871 131 E CB -0.109 29.404 29.700 -0.312 0.000 0.863 131 E HN 0.856 nan 8.360 nan 0.000 0.520 132 Q N -0.186 119.541 119.800 -0.122 0.000 2.291 132 Q HA -0.127 4.212 4.340 -0.000 0.000 0.205 132 Q C 0.149 176.026 176.000 -0.204 0.000 0.970 132 Q CA 0.918 56.586 55.803 -0.224 0.000 0.876 132 Q CB -0.121 28.390 28.738 -0.377 0.000 0.935 132 Q HN 0.315 nan 8.270 nan 0.000 0.455 133 Y N 0.598 120.992 120.300 0.157 0.000 2.568 133 Y HA 0.389 4.939 4.550 -0.000 0.000 0.327 133 Y C 0.118 175.971 175.900 -0.078 0.000 1.163 133 Y CA -1.752 56.348 58.100 -0.001 0.000 1.219 133 Y CB 0.949 39.348 38.460 -0.102 0.000 1.308 133 Y HN -0.033 nan 8.280 nan 0.000 0.503 134 N N 0.605 119.232 118.700 -0.121 0.000 2.498 134 N HA 0.267 5.007 4.740 -0.000 0.000 0.287 134 N C -1.678 173.530 175.510 -0.503 0.000 1.097 134 N CA -0.557 52.400 53.050 -0.155 0.000 0.973 134 N CB 0.817 39.246 38.487 -0.097 0.000 1.153 134 N HN 0.514 nan 8.380 nan 0.000 0.472 135 W N -0.063 121.304 121.300 0.111 0.000 3.127 135 W HA 0.316 4.976 4.660 -0.000 0.000 0.330 135 W C -0.517 176.037 176.519 0.060 0.000 1.187 135 W CA -0.917 56.487 57.345 0.099 0.000 1.198 135 W CB 1.144 30.691 29.460 0.146 0.000 1.408 135 W HN 0.340 nan 8.180 nan 0.000 0.529 136 Q N 0.801 120.757 119.800 0.261 0.000 2.316 136 Q HA 0.470 4.809 4.340 -0.000 0.000 0.264 136 Q C -0.620 175.465 176.000 0.142 0.000 0.987 136 Q CA -0.906 54.993 55.803 0.160 0.000 0.852 136 Q CB 2.724 31.518 28.738 0.093 0.000 1.287 136 Q HN 0.496 nan 8.270 nan 0.000 0.448 137 E N 3.476 123.734 120.200 0.096 0.000 2.290 137 E HA 0.059 4.409 4.350 -0.000 0.000 0.277 137 E C -0.038 176.595 176.600 0.056 0.000 1.035 137 E CA -0.303 56.128 56.400 0.051 0.000 0.873 137 E CB 0.627 30.342 29.700 0.025 0.000 1.029 137 E HN 0.756 nan 8.360 nan 0.000 0.419 138 I N 3.068 123.657 120.570 0.032 0.000 3.790 138 I HA 0.080 4.250 4.170 -0.000 0.000 0.305 138 I C 0.247 176.391 176.117 0.044 0.000 1.253 138 I CA 0.641 61.962 61.300 0.035 0.000 1.355 138 I CB -0.652 37.354 38.000 0.010 0.000 1.137 138 I HN 0.596 nan 8.210 nan 0.000 0.435 139 E N 0.507 120.731 120.200 0.040 0.000 2.423 139 E HA 0.539 4.888 4.350 -0.000 0.000 0.280 139 E C -0.870 175.786 176.600 0.094 0.000 1.030 139 E CA -0.838 55.594 56.400 0.054 0.000 0.812 139 E CB 1.417 31.143 29.700 0.044 0.000 1.313 139 E HN 0.256 nan 8.360 nan 0.000 0.456 140 H N -1.172 117.927 119.070 0.049 0.000 3.064 140 H HA 0.849 5.404 4.556 -0.000 0.000 0.352 140 H C -1.407 173.964 175.328 0.072 0.000 1.260 140 H CA -0.978 55.094 56.048 0.041 0.000 1.160 140 H CB 1.997 31.745 29.762 -0.023 0.000 1.879 140 H HN 0.671 nan 8.280 nan 0.000 0.544 141 E N 1.014 121.308 120.200 0.157 0.000 2.372 141 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 141 E C -1.492 174.993 176.600 -0.191 0.000 0.946 141 E CA -0.703 55.646 56.400 -0.085 0.000 0.769 141 E CB 2.662 32.282 29.700 -0.133 0.000 1.230 141 E HN 0.665 nan 8.360 nan 0.000 0.442 142 S N 1.920 117.372 115.700 -0.414 0.000 2.503 142 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 142 S C -1.446 172.732 174.600 -0.703 0.000 1.087 142 S CA -0.464 57.519 58.200 -0.361 0.000 1.042 142 S CB 0.451 63.550 63.200 -0.167 0.000 1.043 142 S HN 0.381 nan 8.310 nan 0.000 0.489 143 Y N 0.909 121.002 120.300 -0.346 0.000 2.361 143 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 143 Y C 0.277 175.956 175.900 -0.368 0.000 0.965 143 Y CA -0.869 56.950 58.100 -0.468 0.000 1.091 143 Y CB 1.351 39.220 38.460 -0.985 0.000 1.182 143 Y HN 0.753 nan 8.280 nan 0.000 0.450 144 A N 2.158 124.940 122.820 -0.063 0.000 2.322 144 A HA 0.772 5.092 4.320 -0.000 0.000 0.269 144 A C 0.201 177.806 177.584 0.036 0.000 1.094 144 A CA -0.280 51.747 52.037 -0.017 0.000 0.807 144 A CB 0.150 19.144 19.000 -0.009 0.000 1.047 144 A HN 0.905 nan 8.150 nan 0.000 0.487 145 A N 1.604 124.462 122.820 0.063 0.000 2.483 145 A HA 0.484 4.804 4.320 -0.000 0.000 0.238 145 A C 0.203 177.822 177.584 0.058 0.000 1.070 145 A CA 0.629 52.717 52.037 0.085 0.000 0.770 145 A CB -0.186 18.854 19.000 0.067 0.000 1.008 145 A HN 1.100 nan 8.150 nan 0.000 0.497 146 D N -0.759 119.678 120.400 0.060 0.000 2.895 146 D HA 0.288 4.927 4.640 -0.000 0.000 0.320 146 D C -0.288 176.036 176.300 0.039 0.000 1.249 146 D CA -0.389 53.639 54.000 0.047 0.000 0.997 146 D CB -0.187 40.646 40.800 0.055 0.000 1.430 146 D HN 0.189 nan 8.370 nan 0.000 0.558 147 D N -0.918 119.504 120.400 0.036 0.000 2.310 147 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 147 D C 0.966 177.292 176.300 0.045 0.000 0.965 147 D CA 0.937 54.956 54.000 0.032 0.000 0.879 147 D CB 0.178 40.994 40.800 0.027 0.000 0.921 147 D HN 0.323 nan 8.370 nan 0.000 0.510 148 K N -0.379 120.055 120.400 0.057 0.000 2.373 148 K HA 0.164 4.483 4.320 -0.000 0.000 0.200 148 K C -0.071 176.580 176.600 0.086 0.000 1.054 148 K CA -0.025 56.310 56.287 0.081 0.000 1.065 148 K CB 0.956 33.494 32.500 0.063 0.000 0.886 148 K HN -0.031 nan 8.250 nan 0.000 0.546 149 N N 1.590 120.328 118.700 0.063 0.000 2.577 149 N HA 0.124 4.864 4.740 -0.000 0.000 0.275 149 N C -2.530 172.984 175.510 0.006 0.000 1.091 149 N CA -1.019 52.059 53.050 0.048 0.000 0.843 149 N CB 2.061 40.614 38.487 0.109 0.000 1.295 149 N HN -0.094 nan 8.380 nan 0.000 0.530 150 P HA 0.032 nan 4.420 nan 0.000 0.249 150 P C -0.531 176.531 177.300 -0.397 0.000 1.229 150 P CA 0.675 63.609 63.100 -0.277 0.000 0.788 150 P CB 0.350 31.822 31.700 -0.380 0.000 1.072 151 H N -0.257 118.874 119.070 0.102 0.000 2.637 151 H HA 0.295 4.851 4.556 -0.000 0.000 0.363 151 H C 0.380 175.812 175.328 0.174 0.000 1.131 151 H CA -0.825 55.278 56.048 0.091 0.000 1.183 151 H CB 1.096 30.873 29.762 0.025 0.000 1.637 151 H HN -0.084 nan 8.280 nan 0.000 0.531 152 N N 1.685 120.533 118.700 0.247 0.000 2.479 152 N HA 0.069 4.809 4.740 -0.000 0.000 0.257 152 N C -0.330 175.352 175.510 0.287 0.000 1.232 152 N CA 0.341 53.503 53.050 0.186 0.000 0.920 152 N CB 0.652 39.194 38.487 0.092 0.000 1.105 152 N HN 0.543 nan 8.380 nan 0.000 0.444 153 Y N -1.927 118.439 120.300 0.110 0.000 2.625 153 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 153 Y C -0.697 175.330 175.900 0.211 0.000 1.123 153 Y CA -1.513 56.650 58.100 0.104 0.000 1.046 153 Y CB 1.144 39.624 38.460 0.034 0.000 1.299 153 Y HN 0.465 nan 8.280 nan 0.000 0.464 154 R N 1.543 122.236 120.500 0.322 0.000 2.604 154 R HA 0.629 4.969 4.340 -0.000 0.000 0.281 154 R C -2.499 174.020 176.300 0.364 0.000 1.020 154 R CA -0.613 55.641 56.100 0.258 0.000 0.899 154 R CB 1.544 31.938 30.300 0.156 0.000 1.205 154 R HN 0.778 nan 8.270 nan 0.000 0.450 155 F N 2.741 122.838 119.950 0.246 0.000 2.422 155 F HA 0.692 5.219 4.527 -0.000 0.000 0.333 155 F C -0.865 175.017 175.800 0.137 0.000 1.095 155 F CA -0.210 57.906 58.000 0.193 0.000 1.038 155 F CB 2.004 41.163 39.000 0.265 0.000 1.156 155 F HN 0.503 nan 8.300 nan 0.000 0.483 156 S N 6.776 121.914 115.700 -0.937 0.000 2.672 156 S HA 0.598 5.067 4.470 -0.000 0.000 0.291 156 S C -1.904 172.064 174.600 -1.053 0.000 1.145 156 S CA -0.681 57.117 58.200 -0.669 0.000 1.013 156 S CB 0.966 64.029 63.200 -0.227 0.000 1.017 156 S HN 0.769 nan 8.310 nan 0.000 0.487 157 L N 6.769 127.555 121.223 -0.728 0.000 2.265 157 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 157 L C -1.393 175.314 176.870 -0.273 0.000 1.033 157 L CA -0.243 54.269 54.840 -0.547 0.000 0.814 157 L CB 0.630 42.494 42.059 -0.325 0.000 1.203 157 L HN 0.684 nan 8.230 nan 0.000 0.423 158 L N 4.741 125.821 121.223 -0.239 0.000 2.325 158 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 158 L C -0.090 176.880 176.870 0.166 0.000 1.023 158 L CA -0.599 54.226 54.840 -0.025 0.000 0.811 158 L CB 1.707 43.680 42.059 -0.144 0.000 1.249 158 L HN 0.571 nan 8.230 nan 0.000 0.431 159 E N 1.745 122.118 120.200 0.289 0.000 2.199 159 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 159 E C -0.959 175.841 176.600 0.333 0.000 0.899 159 E CA -1.130 55.448 56.400 0.297 0.000 0.772 159 E CB 2.779 32.560 29.700 0.135 0.000 1.155 159 E HN 0.276 nan 8.360 nan 0.000 0.408 160 R N 1.647 122.249 120.500 0.171 0.000 2.537 160 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 160 R C -0.885 175.270 176.300 -0.241 0.000 1.058 160 R CA 0.177 56.056 56.100 -0.369 0.000 1.057 160 R CB 0.324 30.364 30.300 -0.434 0.000 0.973 160 R HN 0.272 nan 8.270 nan 0.000 0.438 161 V N 0.000 119.719 119.914 -0.326 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.192 62.300 -0.179 0.000 1.235 161 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556