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 3mlo_1_B DATA FIRST_RESID 35 DATA SEQUENCE GVLDANTAAQ SGVGLARAHF EKQPPSNLRK SNFFHFVLAL YDRQGQPVEI DATA SEQUENCE ERTAFVGFVE KEKEANSEKT NNGIHYRLQL LYSNGIRTEQ DFYVRLIDSM DATA SEQUENCE TKQAIVYEGQ DKNPEMCRVL LTHEIMCSRC CDKKSCGNRN ETPSDPVIID DATA SEQUENCE RFFLKFFLKC NQNCLKNAGN PRDMRRFQVV VSTTVNVDGH VLAVSDNMFV DATA SEQUENCE HNNSKHGENL YFQ 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 35 G C 0.000 174.907 174.900 0.012 0.000 0.946 35 G CA 0.000 45.104 45.100 0.007 0.000 0.502 36 V N 1.308 121.229 119.914 0.012 0.000 2.811 36 V HA 0.508 4.628 4.120 -0.001 0.000 0.302 36 V C 0.336 176.441 176.094 0.019 0.000 1.063 36 V CA 0.078 62.389 62.300 0.018 0.000 1.088 36 V CB 1.383 33.214 31.823 0.013 0.000 0.982 36 V HN 0.493 nan 8.190 nan 0.000 0.485 37 L N 3.909 125.148 121.223 0.028 0.000 2.354 37 L HA 0.520 4.860 4.340 -0.001 0.000 0.264 37 L C -0.132 176.759 176.870 0.034 0.000 1.008 37 L CA -0.445 54.410 54.840 0.024 0.000 0.819 37 L CB 2.054 44.122 42.059 0.015 0.000 1.339 37 L HN 0.782 nan 8.230 nan 0.000 0.420 38 D N 1.264 121.682 120.400 0.030 0.000 2.264 38 D HA 0.213 4.852 4.640 -0.001 0.000 0.249 38 D C 0.804 177.131 176.300 0.046 0.000 1.070 38 D CA -0.034 53.989 54.000 0.039 0.000 0.912 38 D CB 1.805 42.624 40.800 0.032 0.000 1.193 38 D HN 0.606 nan 8.370 nan 0.000 0.427 39 A N 3.012 125.871 122.820 0.064 0.000 1.971 39 A HA -0.356 3.964 4.320 -0.001 0.000 0.222 39 A C 1.957 179.572 177.584 0.052 0.000 1.182 39 A CA 2.411 54.494 52.037 0.077 0.000 0.649 39 A CB -0.929 18.130 19.000 0.098 0.000 0.818 39 A HN 0.743 nan 8.150 nan 0.000 0.458 40 N N -1.612 117.111 118.700 0.040 0.000 2.251 40 N HA -0.054 4.686 4.740 -0.001 0.000 0.181 40 N C 1.624 177.140 175.510 0.011 0.000 1.019 40 N CA 1.664 54.728 53.050 0.024 0.000 0.862 40 N CB -0.215 38.286 38.487 0.024 0.000 0.992 40 N HN 0.376 nan 8.380 nan 0.000 0.429 41 T N -0.550 114.010 114.554 0.010 0.000 2.881 41 T HA -0.025 4.324 4.350 -0.001 0.000 0.270 41 T C 1.559 176.253 174.700 -0.010 0.000 1.068 41 T CA 1.177 63.277 62.100 0.001 0.000 1.131 41 T CB -0.306 68.564 68.868 0.003 0.000 0.871 41 T HN 0.354 nan 8.240 nan 0.000 0.479 42 A N 0.595 123.407 122.820 -0.013 0.000 2.251 42 A HA 0.615 4.934 4.320 -0.001 0.000 0.209 42 A C 2.394 179.948 177.584 -0.051 0.000 1.187 42 A CA 0.833 52.846 52.037 -0.041 0.000 0.823 42 A CB -0.540 18.429 19.000 -0.051 0.000 0.846 42 A HN 0.452 nan 8.150 nan 0.000 0.486 43 A N -0.303 122.501 122.820 -0.027 0.000 1.873 43 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 43 A C 2.020 179.585 177.584 -0.031 0.000 1.186 43 A CA 1.699 53.720 52.037 -0.027 0.000 0.616 43 A CB -0.441 18.549 19.000 -0.016 0.000 0.823 43 A HN 0.463 nan 8.150 nan 0.000 0.442 44 Q N 0.033 119.817 119.800 -0.026 0.000 2.234 44 Q HA -0.065 4.274 4.340 -0.001 0.000 0.206 44 Q C 2.042 178.024 176.000 -0.030 0.000 0.980 44 Q CA 1.701 57.490 55.803 -0.024 0.000 0.869 44 Q CB -0.174 28.554 28.738 -0.018 0.000 0.912 44 Q HN 0.592 nan 8.270 nan 0.000 0.436 45 S N -1.277 114.398 115.700 -0.042 0.000 2.593 45 S HA 0.176 4.646 4.470 -0.001 0.000 0.217 45 S C 1.031 175.592 174.600 -0.065 0.000 0.966 45 S CA 0.517 58.686 58.200 -0.052 0.000 0.914 45 S CB 0.338 63.500 63.200 -0.062 0.000 0.776 45 S HN 0.604 nan 8.310 nan 0.000 0.523 46 G N 1.599 110.361 108.800 -0.063 0.000 2.176 46 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.252 46 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.252 46 G C 0.057 174.892 174.900 -0.107 0.000 1.024 46 G CA 0.248 45.313 45.100 -0.059 0.000 0.755 46 G HN 0.998 nan 8.290 nan 0.000 0.507 47 V N -2.184 117.620 119.914 -0.183 0.000 2.305 47 V HA 0.922 5.042 4.120 -0.001 0.000 0.275 47 V C 0.561 176.498 176.094 -0.263 0.000 1.020 47 V CA -0.002 62.062 62.300 -0.394 0.000 0.811 47 V CB 1.040 32.412 31.823 -0.752 0.000 1.031 47 V HN 1.365 nan 8.190 nan 0.000 0.439 48 G N 3.249 112.019 108.800 -0.050 0.000 2.766 48 G HA2 0.698 4.657 3.960 -0.001 0.000 0.288 48 G HA3 0.698 4.657 3.960 -0.001 0.000 0.288 48 G C -1.357 173.705 174.900 0.271 0.000 1.408 48 G CA -1.225 43.953 45.100 0.129 0.000 0.852 48 G HN 0.659 nan 8.290 nan 0.000 0.487 49 L N 1.148 122.539 121.223 0.280 0.000 2.281 49 L HA 0.467 4.807 4.340 -0.001 0.000 0.285 49 L C 1.410 178.421 176.870 0.234 0.000 1.074 49 L CA -0.416 54.589 54.840 0.274 0.000 0.817 49 L CB 1.588 43.806 42.059 0.265 0.000 1.168 49 L HN 0.705 nan 8.230 nan 0.000 0.434 50 A N 4.221 127.186 122.820 0.241 0.000 1.973 50 A HA 0.269 4.589 4.320 -0.001 0.000 0.210 50 A C 0.930 178.664 177.584 0.249 0.000 1.200 50 A CA 0.532 52.715 52.037 0.244 0.000 0.707 50 A CB 0.290 19.412 19.000 0.202 0.000 0.862 50 A HN 0.704 nan 8.150 nan 0.000 0.461 51 R N -1.903 118.742 120.500 0.241 0.000 2.643 51 R HA 0.624 4.963 4.340 -0.001 0.000 0.269 51 R C -1.333 175.126 176.300 0.265 0.000 1.037 51 R CA -0.015 56.222 56.100 0.229 0.000 0.894 51 R CB 2.200 32.631 30.300 0.218 0.000 1.238 51 R HN 0.350 nan 8.270 nan 0.000 0.459 52 A N 1.501 124.451 122.820 0.218 0.000 2.384 52 A HA 0.574 4.893 4.320 -0.001 0.000 0.312 52 A C -1.581 176.153 177.584 0.251 0.000 1.113 52 A CA -0.525 51.627 52.037 0.192 0.000 0.779 52 A CB 1.554 20.624 19.000 0.117 0.000 1.307 52 A HN 0.743 nan 8.150 nan 0.000 0.436 53 H N 0.867 120.024 119.070 0.145 0.000 2.600 53 H HA 0.460 5.015 4.556 -0.001 0.000 0.357 53 H C -1.724 173.695 175.328 0.153 0.000 1.106 53 H CA -0.628 55.544 56.048 0.207 0.000 1.193 53 H CB 1.110 31.054 29.762 0.304 0.000 1.594 53 H HN 0.491 nan 8.280 nan 0.000 0.526 54 F N 4.500 124.180 119.950 -0.451 0.000 2.556 54 F HA 0.012 4.539 4.527 -0.001 0.000 0.344 54 F C 1.720 177.319 175.800 -0.334 0.000 1.255 54 F CA -0.143 57.704 58.000 -0.255 0.000 1.091 54 F CB 0.431 39.336 39.000 -0.158 0.000 1.325 54 F HN 0.600 nan 8.300 nan 0.000 0.627 55 E N 1.474 121.754 120.200 0.132 0.000 2.058 55 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 55 E C 0.823 177.566 176.600 0.238 0.000 0.997 55 E CA 1.239 57.807 56.400 0.281 0.000 0.801 55 E CB 0.066 29.978 29.700 0.354 0.000 0.746 55 E HN 0.260 nan 8.360 nan 0.000 0.450 56 K N 1.274 121.845 120.400 0.286 0.000 2.413 56 K HA 0.110 4.430 4.320 -0.001 0.000 0.257 56 K C -0.616 176.245 176.600 0.435 0.000 0.946 56 K CA -0.382 56.089 56.287 0.307 0.000 0.823 56 K CB 1.130 33.814 32.500 0.307 0.000 1.109 56 K HN -0.255 nan 8.250 nan 0.000 0.427 57 Q N 4.479 124.461 119.800 0.303 0.000 2.354 57 Q HA 0.249 4.588 4.340 -0.001 0.000 0.244 57 Q C -2.050 174.154 176.000 0.340 0.000 0.969 57 Q CA -1.698 54.239 55.803 0.224 0.000 0.885 57 Q CB 0.809 29.561 28.738 0.022 0.000 1.241 57 Q HN 0.579 nan 8.270 nan 0.000 0.461 58 P HA 0.106 nan 4.420 nan 0.000 0.271 58 P C -2.475 174.969 177.300 0.241 0.000 1.218 58 P CA -1.118 62.202 63.100 0.367 0.000 0.780 58 P CB -0.265 31.566 31.700 0.217 0.000 0.901 59 P HA 0.022 nan 4.420 nan 0.000 0.268 59 P C 0.770 178.130 177.300 0.101 0.000 1.208 59 P CA 0.163 63.434 63.100 0.284 0.000 0.777 59 P CB 0.289 32.138 31.700 0.249 0.000 0.875 60 S N 0.649 116.419 115.700 0.116 0.000 2.382 60 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 60 S C 0.754 175.436 174.600 0.137 0.000 1.027 60 S CA 1.130 59.389 58.200 0.098 0.000 0.991 60 S CB -0.386 62.877 63.200 0.106 0.000 0.823 60 S HN 0.577 nan 8.310 nan 0.000 0.469 61 N N 1.018 119.814 118.700 0.160 0.000 2.448 61 N HA 0.448 5.187 4.740 -0.001 0.000 0.279 61 N C -1.672 173.846 175.510 0.013 0.000 1.025 61 N CA -0.365 52.808 53.050 0.206 0.000 0.898 61 N CB 2.058 40.830 38.487 0.474 0.000 1.303 61 N HN 0.078 nan 8.380 nan 0.000 0.495 62 L N 1.512 122.573 121.223 -0.270 0.000 2.334 62 L HA 0.491 4.831 4.340 -0.001 0.000 0.276 62 L C 0.207 176.585 176.870 -0.821 0.000 1.014 62 L CA -0.641 53.958 54.840 -0.402 0.000 0.815 62 L CB 1.335 43.162 42.059 -0.388 0.000 1.268 62 L HN 0.425 nan 8.230 nan 0.000 0.428 63 R N 2.920 123.114 120.500 -0.510 0.000 2.294 63 R HA 0.272 4.612 4.340 -0.001 0.000 0.319 63 R C 0.850 176.991 176.300 -0.265 0.000 0.984 63 R CA -0.360 55.469 56.100 -0.452 0.000 0.861 63 R CB 1.023 31.222 30.300 -0.168 0.000 1.104 63 R HN 0.728 nan 8.270 nan 0.000 0.451 64 K N 1.024 121.276 120.400 -0.247 0.000 2.059 64 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 64 K C 1.733 178.267 176.600 -0.111 0.000 1.050 64 K CA 2.564 58.762 56.287 -0.147 0.000 0.927 64 K CB -0.016 32.416 32.500 -0.113 0.000 0.714 64 K HN 0.759 nan 8.250 nan 0.000 0.447 65 S N 0.812 116.457 115.700 -0.092 0.000 2.420 65 S HA -0.123 4.346 4.470 -0.001 0.000 0.237 65 S C 0.575 175.110 174.600 -0.108 0.000 1.023 65 S CA 0.813 58.965 58.200 -0.080 0.000 0.991 65 S CB -0.421 62.758 63.200 -0.035 0.000 0.792 65 S HN 0.198 nan 8.310 nan 0.000 0.488 66 N N 1.395 120.048 118.700 -0.077 0.000 2.499 66 N HA 0.478 5.217 4.740 -0.001 0.000 0.281 66 N C -0.675 174.828 175.510 -0.011 0.000 1.098 66 N CA -0.537 52.507 53.050 -0.010 0.000 0.979 66 N CB 0.151 38.656 38.487 0.030 0.000 1.121 66 N HN 0.139 nan 8.380 nan 0.000 0.466 67 F N 1.670 121.698 119.950 0.129 0.000 2.496 67 F HA 0.247 4.774 4.527 -0.001 0.000 0.344 67 F C 0.693 176.619 175.800 0.210 0.000 1.155 67 F CA 0.071 58.170 58.000 0.165 0.000 1.302 67 F CB 0.227 39.305 39.000 0.129 0.000 1.159 67 F HN 0.392 nan 8.300 nan 0.000 0.595 68 F N 0.407 120.518 119.950 0.267 0.000 2.643 68 F HA 0.645 5.171 4.527 -0.001 0.000 0.314 68 F C -1.138 174.717 175.800 0.093 0.000 1.096 68 F CA -1.120 56.891 58.000 0.017 0.000 0.953 68 F CB 1.448 40.444 39.000 -0.007 0.000 1.345 68 F HN 0.551 nan 8.300 nan 0.000 0.468 69 H N 0.101 119.195 119.070 0.040 0.000 2.949 69 H HA 0.784 5.340 4.556 -0.001 0.000 0.356 69 H C -1.889 173.560 175.328 0.201 0.000 1.212 69 H CA -1.101 54.814 56.048 -0.221 0.000 1.136 69 H CB 2.510 31.910 29.762 -0.602 0.000 1.869 69 H HN 0.903 nan 8.280 nan 0.000 0.556 70 F N -1.192 118.938 119.950 0.300 0.000 2.645 70 F HA 0.622 5.149 4.527 -0.001 0.000 0.310 70 F C -1.930 174.060 175.800 0.316 0.000 1.102 70 F CA -1.209 57.041 58.000 0.417 0.000 0.952 70 F CB 1.313 40.664 39.000 0.585 0.000 1.326 70 F HN 0.305 nan 8.300 nan 0.000 0.456 71 V N 3.100 123.315 119.914 0.502 0.000 2.448 71 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 71 V C -0.385 175.904 176.094 0.325 0.000 1.025 71 V CA -0.663 61.814 62.300 0.294 0.000 0.859 71 V CB 1.539 33.471 31.823 0.182 0.000 0.988 71 V HN 0.758 nan 8.190 nan 0.000 0.431 72 L N 3.660 125.044 121.223 0.268 0.000 2.334 72 L HA 0.899 5.239 4.340 -0.001 0.000 0.276 72 L C 0.185 177.146 176.870 0.152 0.000 1.014 72 L CA -0.551 54.383 54.840 0.157 0.000 0.815 72 L CB 2.032 44.206 42.059 0.191 0.000 1.268 72 L HN 0.774 nan 8.230 nan 0.000 0.428 73 A N 3.987 126.862 122.820 0.091 0.000 2.350 73 A HA 0.843 5.162 4.320 -0.001 0.000 0.324 73 A C -0.991 176.405 177.584 -0.314 0.000 1.118 73 A CA -0.533 51.426 52.037 -0.131 0.000 0.783 73 A CB 1.163 20.087 19.000 -0.127 0.000 1.236 73 A HN 0.626 nan 8.150 nan 0.000 0.457 74 L N 1.464 122.412 121.223 -0.458 0.000 2.334 74 L HA 0.622 4.961 4.340 -0.001 0.000 0.276 74 L C -1.340 175.210 176.870 -0.533 0.000 1.014 74 L CA -0.641 53.999 54.840 -0.334 0.000 0.815 74 L CB 1.501 43.474 42.059 -0.143 0.000 1.268 74 L HN 0.709 nan 8.230 nan 0.000 0.428 75 Y N -0.251 120.091 120.300 0.071 0.000 2.512 75 Y HA 0.350 4.899 4.550 -0.001 0.000 0.348 75 Y C -0.106 175.869 175.900 0.125 0.000 0.990 75 Y CA -1.533 56.609 58.100 0.070 0.000 1.033 75 Y CB 1.647 40.146 38.460 0.065 0.000 1.259 75 Y HN 0.647 nan 8.280 nan 0.000 0.461 76 D N -0.086 120.515 120.400 0.335 0.000 2.506 76 D HA 0.315 4.955 4.640 -0.001 0.000 0.272 76 D C 0.891 177.330 176.300 0.232 0.000 1.214 76 D CA -0.557 53.647 54.000 0.340 0.000 1.067 76 D CB 0.779 41.846 40.800 0.446 0.000 1.117 76 D HN 0.427 nan 8.370 nan 0.000 0.578 77 R N -0.491 120.116 120.500 0.179 0.000 2.080 77 R HA -0.183 4.156 4.340 -0.001 0.000 0.236 77 R C 1.962 178.317 176.300 0.090 0.000 1.137 77 R CA 1.465 57.634 56.100 0.115 0.000 0.943 77 R CB -0.763 29.580 30.300 0.071 0.000 0.846 77 R HN 0.572 nan 8.270 nan 0.000 0.431 78 Q N -0.183 119.667 119.800 0.084 0.000 2.541 78 Q HA 0.034 4.374 4.340 -0.001 0.000 0.215 78 Q C 0.759 176.788 176.000 0.048 0.000 0.977 78 Q CA 0.691 56.529 55.803 0.057 0.000 0.934 78 Q CB 0.324 29.093 28.738 0.052 0.000 0.988 78 Q HN 0.701 nan 8.270 nan 0.000 0.521 79 G N 0.477 109.321 108.800 0.074 0.000 2.132 79 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.234 79 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.234 79 G C -0.108 174.809 174.900 0.027 0.000 0.989 79 G CA -0.054 45.056 45.100 0.015 0.000 0.676 79 G HN 0.279 nan 8.290 nan 0.000 0.522 80 Q N 0.622 120.500 119.800 0.130 0.000 2.259 80 Q HA 0.598 4.938 4.340 -0.001 0.000 0.246 80 Q C -2.195 173.963 176.000 0.264 0.000 0.920 80 Q CA -1.846 54.045 55.803 0.148 0.000 0.895 80 Q CB 1.321 30.133 28.738 0.123 0.000 1.220 80 Q HN 0.246 nan 8.270 nan 0.000 0.439 81 P HA 0.070 nan 4.420 nan 0.000 0.272 81 P C -1.193 176.150 177.300 0.072 0.000 1.223 81 P CA -0.224 62.945 63.100 0.114 0.000 0.784 81 P CB 0.691 32.287 31.700 -0.172 0.000 0.923 82 V N 1.816 121.704 119.914 -0.043 0.000 2.417 82 V HA 0.255 4.375 4.120 -0.001 0.000 0.291 82 V C 0.413 176.421 176.094 -0.143 0.000 1.024 82 V CA -0.655 61.520 62.300 -0.207 0.000 0.861 82 V CB 1.180 32.730 31.823 -0.456 0.000 0.985 82 V HN 0.513 nan 8.190 nan 0.000 0.436 83 E N 3.766 123.846 120.200 -0.200 0.000 2.289 83 E HA 0.412 4.762 4.350 -0.001 0.000 0.278 83 E C -1.064 175.344 176.600 -0.320 0.000 1.032 83 E CA -0.404 55.772 56.400 -0.374 0.000 0.854 83 E CB 0.962 30.408 29.700 -0.423 0.000 1.046 83 E HN 0.567 nan 8.360 nan 0.000 0.409 84 I N 3.985 124.354 120.570 -0.336 0.000 2.359 84 I HA 0.121 4.291 4.170 -0.001 0.000 0.294 84 I C 0.899 176.869 176.117 -0.244 0.000 0.987 84 I CA 0.055 61.194 61.300 -0.268 0.000 1.225 84 I CB 1.491 39.327 38.000 -0.273 0.000 1.366 84 I HN 0.636 nan 8.210 nan 0.000 0.466 85 E N 3.883 123.970 120.200 -0.189 0.000 2.367 85 E HA 0.276 4.626 4.350 -0.001 0.000 0.204 85 E C 0.338 176.857 176.600 -0.134 0.000 0.840 85 E CA -0.074 56.232 56.400 -0.157 0.000 1.051 85 E CB 1.043 30.669 29.700 -0.124 0.000 1.051 85 E HN 0.433 nan 8.360 nan 0.000 0.509 86 R N 0.778 121.200 120.500 -0.129 0.000 2.604 86 R HA 0.277 4.616 4.340 -0.001 0.000 0.270 86 R C -1.433 174.794 176.300 -0.123 0.000 1.052 86 R CA -0.183 55.849 56.100 -0.113 0.000 0.902 86 R CB 1.851 32.101 30.300 -0.083 0.000 1.233 86 R HN 0.101 nan 8.270 nan 0.000 0.455 87 T N -0.292 114.188 114.554 -0.123 0.000 2.864 87 T HA 0.940 5.289 4.350 -0.001 0.000 0.289 87 T C -1.060 173.604 174.700 -0.060 0.000 1.082 87 T CA -0.626 61.402 62.100 -0.120 0.000 1.009 87 T CB 2.108 70.850 68.868 -0.209 0.000 1.234 87 T HN 0.726 nan 8.240 nan 0.000 0.526 88 A N 0.908 123.724 122.820 -0.006 0.000 2.565 88 A HA 0.579 4.899 4.320 -0.001 0.000 0.298 88 A C -1.032 176.637 177.584 0.142 0.000 1.062 88 A CA -0.979 51.089 52.037 0.051 0.000 0.723 88 A CB 0.702 19.696 19.000 -0.009 0.000 1.282 88 A HN 1.238 nan 8.150 nan 0.000 0.400 89 F N 3.064 123.048 119.950 0.057 0.000 2.518 89 F HA 0.455 4.982 4.527 -0.001 0.000 0.359 89 F C 0.416 176.075 175.800 -0.235 0.000 1.118 89 F CA 0.659 58.598 58.000 -0.101 0.000 1.287 89 F CB 0.914 39.842 39.000 -0.120 0.000 1.132 89 F HN 0.278 nan 8.300 nan 0.000 0.587 90 V N 4.036 123.156 119.914 -1.323 0.000 2.950 90 V HA 0.499 4.619 4.120 -0.001 0.000 0.231 90 V C 0.943 176.237 176.094 -1.335 0.000 1.205 90 V CA 0.666 62.293 62.300 -1.123 0.000 1.239 90 V CB 0.183 31.434 31.823 -0.954 0.000 1.050 90 V HN 1.075 nan 8.190 nan 0.000 0.498 91 G N -1.384 106.603 108.800 -1.356 0.000 2.619 91 G HA2 0.563 4.523 3.960 -0.001 0.000 0.305 91 G HA3 0.563 4.523 3.960 -0.001 0.000 0.305 91 G C -2.101 172.483 174.900 -0.528 0.000 1.330 91 G CA -0.521 44.134 45.100 -0.742 0.000 0.789 91 G HN -0.019 nan 8.290 nan 0.000 0.487 92 F N -0.538 119.446 119.950 0.057 0.000 2.538 92 F HA 0.530 5.056 4.527 -0.001 0.000 0.325 92 F C 0.468 176.331 175.800 0.105 0.000 1.066 92 F CA -0.912 57.164 58.000 0.126 0.000 0.946 92 F CB 2.586 41.666 39.000 0.134 0.000 1.199 92 F HN 0.178 nan 8.300 nan 0.000 0.473 93 V N 3.043 123.153 119.914 0.327 0.000 2.381 93 V HA 0.213 4.333 4.120 -0.001 0.000 0.257 93 V C -0.270 175.908 176.094 0.139 0.000 1.057 93 V CA 0.204 62.612 62.300 0.180 0.000 1.013 93 V CB -0.707 31.191 31.823 0.126 0.000 1.069 93 V HN 0.803 nan 8.190 nan 0.000 0.484 94 E N 4.104 124.367 120.200 0.104 0.000 2.396 94 E HA 0.507 4.857 4.350 -0.001 0.000 0.280 94 E C -0.544 176.085 176.600 0.048 0.000 1.065 94 E CA -1.122 55.316 56.400 0.063 0.000 0.831 94 E CB 1.581 31.315 29.700 0.057 0.000 1.272 94 E HN 0.289 nan 8.360 nan 0.000 0.443 95 K N -0.092 120.326 120.400 0.029 0.000 1.882 95 K HA -0.305 4.015 4.320 -0.001 0.000 0.199 95 K C 1.216 177.827 176.600 0.017 0.000 1.562 95 K CA 1.744 58.044 56.287 0.022 0.000 0.515 95 K CB -1.135 31.381 32.500 0.028 0.000 0.682 95 K HN 0.876 nan 8.250 nan 0.000 0.843 96 E N 2.078 122.288 120.200 0.017 0.000 2.333 96 E HA -0.169 4.181 4.350 -0.001 0.000 0.198 96 E C 1.150 177.753 176.600 0.005 0.000 1.007 96 E CA 1.610 58.016 56.400 0.010 0.000 0.845 96 E CB -0.050 29.657 29.700 0.012 0.000 0.766 96 E HN 0.411 nan 8.360 nan 0.000 0.507 97 K N 0.629 121.038 120.400 0.016 0.000 2.555 97 K HA 0.005 4.324 4.320 -0.001 0.000 0.193 97 K C 0.367 176.951 176.600 -0.027 0.000 1.032 97 K CA 0.089 56.380 56.287 0.008 0.000 1.004 97 K CB 0.094 32.623 32.500 0.048 0.000 0.804 97 K HN 0.194 nan 8.250 nan 0.000 0.496 98 E N 0.095 120.282 120.200 -0.022 0.000 2.319 98 E HA 0.267 4.617 4.350 -0.001 0.000 0.268 98 E C -1.047 175.515 176.600 -0.063 0.000 1.050 98 E CA -0.422 55.953 56.400 -0.041 0.000 0.878 98 E CB 1.041 30.732 29.700 -0.016 0.000 1.066 98 E HN 0.136 nan 8.360 nan 0.000 0.406 99 A N 3.391 126.160 122.820 -0.084 0.000 2.363 99 A HA 0.253 4.573 4.320 -0.001 0.000 0.270 99 A C -0.032 177.520 177.584 -0.053 0.000 1.121 99 A CA 0.049 52.035 52.037 -0.085 0.000 0.800 99 A CB -0.158 18.776 19.000 -0.111 0.000 1.052 99 A HN 1.022 nan 8.150 nan 0.000 0.493 100 N N 0.670 119.344 118.700 -0.044 0.000 2.714 100 N HA -0.251 4.488 4.740 -0.001 0.000 0.250 100 N C 0.383 175.880 175.510 -0.022 0.000 1.117 100 N CA 1.136 54.168 53.050 -0.030 0.000 0.719 100 N CB -1.302 37.167 38.487 -0.029 0.000 1.081 100 N HN 1.776 nan 8.380 nan 0.000 0.557 101 S N -2.144 113.543 115.700 -0.021 0.000 3.462 101 S HA -0.337 4.132 4.470 -0.001 0.000 0.370 101 S C 0.079 174.673 174.600 -0.011 0.000 1.028 101 S CA 1.620 59.812 58.200 -0.014 0.000 1.119 101 S CB -1.331 61.864 63.200 -0.009 0.000 0.906 101 S HN 0.568 nan 8.310 nan 0.000 0.471 102 E N 0.813 121.003 120.200 -0.015 0.000 2.409 102 E HA 0.408 4.758 4.350 -0.001 0.000 0.257 102 E C 0.194 176.792 176.600 -0.003 0.000 1.150 102 E CA -0.196 56.197 56.400 -0.011 0.000 0.942 102 E CB 0.360 30.050 29.700 -0.018 0.000 0.979 102 E HN 0.423 nan 8.360 nan 0.000 0.447 103 K N 1.769 122.172 120.400 0.005 0.000 2.562 103 K HA 0.161 4.481 4.320 -0.001 0.000 0.206 103 K C -1.264 175.351 176.600 0.026 0.000 1.033 103 K CA -0.256 56.041 56.287 0.016 0.000 1.029 103 K CB 0.505 33.017 32.500 0.019 0.000 1.393 103 K HN 0.504 nan 8.250 nan 0.000 0.539 104 T N -0.763 113.807 114.554 0.026 0.000 2.940 104 T HA 0.452 4.801 4.350 -0.001 0.000 0.288 104 T C -0.007 174.724 174.700 0.051 0.000 1.045 104 T CA -0.883 61.243 62.100 0.043 0.000 1.018 104 T CB 1.206 70.086 68.868 0.020 0.000 1.151 104 T HN 0.223 nan 8.240 nan 0.000 0.529 105 N N 2.008 120.752 118.700 0.073 0.000 2.610 105 N HA 0.280 5.019 4.740 -0.001 0.000 0.309 105 N C -0.991 174.546 175.510 0.045 0.000 1.536 105 N CA -0.352 52.709 53.050 0.018 0.000 0.954 105 N CB -0.029 38.397 38.487 -0.102 0.000 1.310 105 N HN 0.572 nan 8.380 nan 0.000 0.502 106 N N 0.886 119.629 118.700 0.072 0.000 2.476 106 N HA 0.580 5.319 4.740 -0.001 0.000 0.257 106 N C -0.508 175.079 175.510 0.128 0.000 0.970 106 N CA -0.035 53.070 53.050 0.092 0.000 0.938 106 N CB 0.958 39.470 38.487 0.042 0.000 1.144 106 N HN 0.333 nan 8.380 nan 0.000 0.500 107 G N 2.521 111.450 108.800 0.214 0.000 2.521 107 G HA2 0.072 4.032 3.960 -0.001 0.000 0.589 107 G HA3 0.072 4.032 3.960 -0.001 0.000 0.589 107 G C -1.314 173.801 174.900 0.359 0.000 1.501 107 G CA -0.892 44.367 45.100 0.264 0.000 0.887 107 G HN 0.441 nan 8.290 nan 0.000 0.654 108 I N 1.897 122.672 120.570 0.341 0.000 2.493 108 I HA 0.447 4.617 4.170 -0.001 0.000 0.298 108 I C 0.233 176.386 176.117 0.059 0.000 0.998 108 I CA -0.916 60.481 61.300 0.161 0.000 1.137 108 I CB 2.218 40.279 38.000 0.102 0.000 1.310 108 I HN 0.707 nan 8.210 nan 0.000 0.445 109 H N 5.989 124.840 119.070 -0.364 0.000 2.539 109 H HA 0.459 5.014 4.556 -0.001 0.000 0.332 109 H C -1.700 173.251 175.328 -0.628 0.000 1.031 109 H CA -0.517 55.269 56.048 -0.438 0.000 1.206 109 H CB 1.122 30.716 29.762 -0.280 0.000 1.446 109 H HN 0.459 nan 8.280 nan 0.000 0.496 110 Y N 2.837 123.051 120.300 -0.143 0.000 2.587 110 Y HA 0.404 4.954 4.550 -0.001 0.000 0.337 110 Y C 0.089 175.864 175.900 -0.208 0.000 1.065 110 Y CA -1.128 56.874 58.100 -0.163 0.000 1.126 110 Y CB 1.661 40.193 38.460 0.120 0.000 1.279 110 Y HN 0.475 nan 8.280 nan 0.000 0.489 111 R N 1.753 122.241 120.500 -0.020 0.000 2.422 111 R HA 0.480 4.819 4.340 -0.001 0.000 0.307 111 R C -2.044 174.251 176.300 -0.009 0.000 1.004 111 R CA -0.698 55.383 56.100 -0.032 0.000 0.882 111 R CB 0.560 30.790 30.300 -0.117 0.000 1.164 111 R HN 0.503 nan 8.270 nan 0.000 0.489 112 L N 3.737 124.966 121.223 0.010 0.000 2.312 112 L HA 0.311 4.651 4.340 -0.001 0.000 0.281 112 L C -0.045 176.806 176.870 -0.031 0.000 1.070 112 L CA -0.164 54.642 54.840 -0.058 0.000 0.805 112 L CB 1.563 43.552 42.059 -0.117 0.000 1.174 112 L HN 0.546 nan 8.230 nan 0.000 0.434 113 Q N 3.867 123.631 119.800 -0.060 0.000 2.290 113 Q HA 0.758 5.098 4.340 -0.001 0.000 0.259 113 Q C -1.702 174.257 176.000 -0.070 0.000 0.941 113 Q CA -0.306 55.473 55.803 -0.041 0.000 0.912 113 Q CB 1.285 29.999 28.738 -0.040 0.000 1.244 113 Q HN 0.576 nan 8.270 nan 0.000 0.441 114 L N 3.039 124.238 121.223 -0.041 0.000 2.309 114 L HA 0.692 5.032 4.340 -0.001 0.000 0.261 114 L C -1.217 175.620 176.870 -0.054 0.000 1.021 114 L CA -1.450 53.331 54.840 -0.100 0.000 0.823 114 L CB 2.058 44.028 42.059 -0.148 0.000 1.366 114 L HN 0.726 nan 8.230 nan 0.000 0.423 115 L N 1.039 122.184 121.223 -0.129 0.000 2.446 115 L HA 0.498 4.838 4.340 -0.001 0.000 0.268 115 L C -1.207 175.626 176.870 -0.063 0.000 0.975 115 L CA 0.066 54.889 54.840 -0.029 0.000 0.848 115 L CB 1.040 43.070 42.059 -0.049 0.000 1.225 115 L HN 0.296 nan 8.230 nan 0.000 0.410 116 Y N 1.794 122.107 120.300 0.021 0.000 2.298 116 Y HA 0.204 4.753 4.550 -0.001 0.000 0.329 116 Y C 1.884 177.814 175.900 0.051 0.000 1.293 116 Y CA 0.615 58.742 58.100 0.046 0.000 1.388 116 Y CB 1.266 39.752 38.460 0.045 0.000 1.309 116 Y HN 0.776 nan 8.280 nan 0.000 0.544 117 S N 0.018 115.851 115.700 0.223 0.000 2.419 117 S HA -0.251 4.219 4.470 -0.001 0.000 0.235 117 S C 1.380 176.052 174.600 0.120 0.000 1.019 117 S CA 1.453 59.742 58.200 0.148 0.000 0.982 117 S CB -0.562 62.715 63.200 0.129 0.000 0.789 117 S HN 0.861 nan 8.310 nan 0.000 0.490 118 N N 1.937 120.717 118.700 0.133 0.000 2.550 118 N HA 0.127 4.867 4.740 -0.001 0.000 0.186 118 N C 1.278 176.833 175.510 0.074 0.000 1.110 118 N CA 0.991 54.091 53.050 0.083 0.000 0.912 118 N CB -0.897 37.622 38.487 0.054 0.000 0.968 118 N HN 0.701 nan 8.380 nan 0.000 0.448 119 G N -0.245 108.617 108.800 0.102 0.000 2.157 119 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 119 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 119 G C -0.130 174.816 174.900 0.076 0.000 0.979 119 G CA 0.199 45.345 45.100 0.078 0.000 0.650 119 G HN 0.405 nan 8.290 nan 0.000 0.529 120 I N 0.529 121.155 120.570 0.094 0.000 2.581 120 I HA 0.428 4.598 4.170 -0.001 0.000 0.288 120 I C 1.019 177.226 176.117 0.150 0.000 1.047 120 I CA -0.455 60.891 61.300 0.076 0.000 1.374 120 I CB 0.843 38.846 38.000 0.004 0.000 1.423 120 I HN 0.033 nan 8.210 nan 0.000 0.549 121 R N 3.188 123.750 120.500 0.104 0.000 2.589 121 R HA 0.612 4.952 4.340 -0.001 0.000 0.293 121 R C -1.084 175.285 176.300 0.116 0.000 0.963 121 R CA -0.654 55.515 56.100 0.115 0.000 0.905 121 R CB 1.993 32.326 30.300 0.054 0.000 1.144 121 R HN 0.526 nan 8.270 nan 0.000 0.459 122 T N 1.460 116.103 114.554 0.148 0.000 2.879 122 T HA 0.189 4.539 4.350 -0.001 0.000 0.290 122 T C -0.694 174.063 174.700 0.094 0.000 0.993 122 T CA -0.821 61.364 62.100 0.143 0.000 0.975 122 T CB 1.669 70.695 68.868 0.263 0.000 0.981 122 T HN 0.387 nan 8.240 nan 0.000 0.439 123 E N 2.529 122.771 120.200 0.069 0.000 2.180 123 E HA 0.202 4.552 4.350 -0.001 0.000 0.283 123 E C -0.448 176.202 176.600 0.083 0.000 1.061 123 E CA -0.259 56.174 56.400 0.055 0.000 0.861 123 E CB 0.938 30.661 29.700 0.038 0.000 1.056 123 E HN 0.350 nan 8.360 nan 0.000 0.407 124 Q N 3.470 123.327 119.800 0.095 0.000 2.309 124 Q HA 0.135 4.475 4.340 -0.001 0.000 0.270 124 Q C -1.304 174.797 176.000 0.168 0.000 1.023 124 Q CA -0.571 55.320 55.803 0.146 0.000 0.758 124 Q CB 1.067 29.916 28.738 0.186 0.000 1.247 124 Q HN 0.312 nan 8.270 nan 0.000 0.455 125 D N 3.550 124.051 120.400 0.170 0.000 2.390 125 D HA 0.172 4.812 4.640 -0.001 0.000 0.249 125 D C -0.920 175.481 176.300 0.168 0.000 1.144 125 D CA 0.534 54.635 54.000 0.168 0.000 0.880 125 D CB 0.568 41.475 40.800 0.179 0.000 1.182 125 D HN 0.413 nan 8.370 nan 0.000 0.451 126 F N 2.472 122.377 119.950 -0.076 0.000 2.561 126 F HA 0.322 4.849 4.527 -0.001 0.000 0.313 126 F C -1.477 174.304 175.800 -0.032 0.000 1.126 126 F CA -0.759 57.264 58.000 0.039 0.000 0.918 126 F CB 1.338 40.434 39.000 0.161 0.000 1.199 126 F HN 0.194 nan 8.300 nan 0.000 0.444 127 Y N 4.705 124.980 120.300 -0.042 0.000 2.361 127 Y HA 0.622 5.172 4.550 -0.001 0.000 0.337 127 Y C -0.855 175.077 175.900 0.055 0.000 0.965 127 Y CA -1.146 57.010 58.100 0.093 0.000 1.091 127 Y CB 2.102 40.556 38.460 -0.011 0.000 1.182 127 Y HN 0.254 nan 8.280 nan 0.000 0.450 128 V N 5.448 125.607 119.914 0.408 0.000 2.357 128 V HA 0.583 4.703 4.120 -0.001 0.000 0.284 128 V C -0.193 176.075 176.094 0.291 0.000 1.018 128 V CA -0.809 61.683 62.300 0.319 0.000 0.841 128 V CB 1.149 33.234 31.823 0.437 0.000 0.991 128 V HN 0.780 nan 8.190 nan 0.000 0.437 129 R N 4.076 124.688 120.500 0.188 0.000 2.905 129 R HA 0.754 5.093 4.340 -0.001 0.000 0.260 129 R C -1.488 174.868 176.300 0.093 0.000 1.086 129 R CA -1.036 55.148 56.100 0.141 0.000 0.978 129 R CB 2.230 32.574 30.300 0.074 0.000 1.215 129 R HN 0.448 nan 8.270 nan 0.000 0.480 130 L N 2.553 123.795 121.223 0.033 0.000 2.329 130 L HA 0.607 4.947 4.340 -0.001 0.000 0.279 130 L C -0.296 176.484 176.870 -0.151 0.000 1.014 130 L CA -0.859 53.944 54.840 -0.061 0.000 0.814 130 L CB 1.656 43.639 42.059 -0.127 0.000 1.257 130 L HN 0.570 nan 8.230 nan 0.000 0.424 131 I N -2.027 118.458 120.570 -0.142 0.000 2.957 131 I HA 0.523 4.692 4.170 -0.001 0.000 0.310 131 I C -0.517 175.520 176.117 -0.134 0.000 1.063 131 I CA -0.848 60.372 61.300 -0.134 0.000 1.033 131 I CB 2.012 39.974 38.000 -0.064 0.000 1.230 131 I HN 0.389 nan 8.210 nan 0.000 0.447 132 D N 2.109 122.455 120.400 -0.090 0.000 2.348 132 D HA 0.059 4.698 4.640 -0.001 0.000 0.253 132 D C 0.970 177.285 176.300 0.026 0.000 1.161 132 D CA 0.306 54.301 54.000 -0.008 0.000 0.876 132 D CB 1.837 42.635 40.800 -0.002 0.000 1.160 132 D HN 0.697 nan 8.370 nan 0.000 0.459 133 S N 3.426 119.170 115.700 0.074 0.000 2.419 133 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 133 S C 1.734 176.348 174.600 0.024 0.000 1.019 133 S CA 1.139 59.367 58.200 0.047 0.000 0.982 133 S CB 0.047 63.284 63.200 0.062 0.000 0.789 133 S HN 0.511 nan 8.310 nan 0.000 0.490 134 M N 0.156 119.772 119.600 0.026 0.000 2.718 134 M HA 0.124 4.603 4.480 -0.001 0.000 0.259 134 M C 2.452 178.756 176.300 0.007 0.000 1.240 134 M CA 1.635 56.943 55.300 0.013 0.000 1.210 134 M CB -1.712 30.896 32.600 0.014 0.000 1.281 134 M HN 0.522 nan 8.290 nan 0.000 0.515 135 T N -2.523 112.035 114.554 0.007 0.000 3.067 135 T HA 0.041 4.390 4.350 -0.001 0.000 0.257 135 T C 0.914 175.609 174.700 -0.008 0.000 1.105 135 T CA 0.412 62.512 62.100 -0.001 0.000 1.104 135 T CB 0.147 69.014 68.868 -0.002 0.000 0.925 135 T HN 0.233 nan 8.240 nan 0.000 0.498 136 K N 0.275 120.668 120.400 -0.011 0.000 3.426 136 K HA -0.145 4.175 4.320 -0.001 0.000 0.315 136 K C -0.027 176.556 176.600 -0.028 0.000 1.293 136 K CA 0.846 57.123 56.287 -0.018 0.000 0.955 136 K CB -1.793 30.699 32.500 -0.013 0.000 1.238 136 K HN 0.603 nan 8.250 nan 0.000 0.441 137 Q N 0.071 119.852 119.800 -0.031 0.000 2.368 137 Q HA 0.446 4.785 4.340 -0.001 0.000 0.237 137 Q C 0.481 176.444 176.000 -0.061 0.000 0.987 137 Q CA 0.257 56.037 55.803 -0.038 0.000 0.896 137 Q CB 0.769 29.487 28.738 -0.032 0.000 1.241 137 Q HN 0.294 nan 8.270 nan 0.000 0.485 138 A N 2.391 125.174 122.820 -0.062 0.000 2.477 138 A HA 0.173 4.492 4.320 -0.001 0.000 0.246 138 A C 0.150 177.670 177.584 -0.108 0.000 1.078 138 A CA -0.458 51.531 52.037 -0.080 0.000 0.770 138 A CB 0.067 19.033 19.000 -0.056 0.000 1.011 138 A HN 0.533 nan 8.150 nan 0.000 0.494 139 I N 3.085 123.545 120.570 -0.184 0.000 2.598 139 I HA 0.036 4.205 4.170 -0.001 0.000 0.284 139 I C 0.442 176.496 176.117 -0.105 0.000 1.140 139 I CA 0.252 61.407 61.300 -0.241 0.000 1.420 139 I CB 0.440 38.099 38.000 -0.568 0.000 1.387 139 I HN 0.311 nan 8.210 nan 0.000 0.553 140 V N 8.223 128.102 119.914 -0.057 0.000 2.546 140 V HA 0.063 4.182 4.120 -0.001 0.000 0.284 140 V C -0.061 176.061 176.094 0.047 0.000 1.050 140 V CA -0.718 61.588 62.300 0.009 0.000 0.981 140 V CB 0.976 32.803 31.823 0.006 0.000 0.990 140 V HN 0.541 nan 8.190 nan 0.000 0.474 141 Y N 4.023 124.315 120.300 -0.014 0.000 2.436 141 Y HA 0.315 4.864 4.550 -0.001 0.000 0.336 141 Y C 0.338 176.241 175.900 0.005 0.000 1.049 141 Y CA 0.057 58.158 58.100 0.002 0.000 1.294 141 Y CB 0.480 38.938 38.460 -0.004 0.000 1.179 141 Y HN 0.697 nan 8.280 nan 0.000 0.520 142 E N 4.529 124.348 120.200 -0.635 0.000 2.220 142 E HA 0.633 4.983 4.350 -0.001 0.000 0.256 142 E C -0.623 175.561 176.600 -0.693 0.000 0.881 142 E CA -0.580 55.534 56.400 -0.477 0.000 0.766 142 E CB 1.478 31.053 29.700 -0.208 0.000 1.187 142 E HN 0.924 nan 8.360 nan 0.000 0.419 143 G N 1.465 109.946 108.800 -0.531 0.000 2.368 143 G HA2 0.130 4.090 3.960 -0.001 0.000 0.293 143 G HA3 0.130 4.090 3.960 -0.001 0.000 0.293 143 G C -0.854 174.057 174.900 0.019 0.000 1.467 143 G CA -0.487 44.438 45.100 -0.291 0.000 0.804 143 G HN 0.235 nan 8.290 nan 0.000 0.535 144 Q N 0.337 120.168 119.800 0.052 0.000 2.110 144 Q HA 0.177 4.517 4.340 -0.001 0.000 0.232 144 Q C -0.064 175.983 176.000 0.078 0.000 0.810 144 Q CA -0.490 55.357 55.803 0.072 0.000 1.083 144 Q CB 0.904 29.660 28.738 0.031 0.000 1.193 144 Q HN 0.669 nan 8.270 nan 0.000 0.471 145 D N 1.412 121.882 120.400 0.117 0.000 2.586 145 D HA -0.087 4.553 4.640 -0.001 0.000 0.234 145 D C 0.579 176.907 176.300 0.046 0.000 1.132 145 D CA 0.614 54.663 54.000 0.082 0.000 0.860 145 D CB 0.838 41.703 40.800 0.109 0.000 1.159 145 D HN -0.027 nan 8.370 nan 0.000 0.490 146 K N 2.394 122.810 120.400 0.027 0.000 2.505 146 K HA -0.043 4.277 4.320 -0.001 0.000 0.192 146 K C 0.381 176.984 176.600 0.005 0.000 1.025 146 K CA -0.124 56.172 56.287 0.015 0.000 1.086 146 K CB 0.116 32.623 32.500 0.012 0.000 0.840 146 K HN 0.212 nan 8.250 nan 0.000 0.514 147 N N 1.192 119.892 118.700 0.000 0.000 2.621 147 N HA 0.133 4.873 4.740 -0.001 0.000 0.237 147 N C -2.299 173.189 175.510 -0.036 0.000 0.997 147 N CA -2.362 50.679 53.050 -0.014 0.000 0.918 147 N CB 1.509 39.989 38.487 -0.013 0.000 1.122 147 N HN -0.206 nan 8.380 nan 0.000 0.510 148 P HA -0.170 nan 4.420 nan 0.000 0.217 148 P C 0.786 178.017 177.300 -0.115 0.000 1.151 148 P CA 1.266 64.329 63.100 -0.063 0.000 0.849 148 P CB 0.451 32.124 31.700 -0.044 0.000 0.787 149 E N -1.260 118.877 120.200 -0.106 0.000 2.204 149 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 149 E C 1.748 178.221 176.600 -0.211 0.000 0.990 149 E CA 0.953 57.261 56.400 -0.153 0.000 0.821 149 E CB -0.593 29.048 29.700 -0.098 0.000 0.750 149 E HN 0.309 nan 8.360 nan 0.000 0.477 150 M N -0.260 119.247 119.600 -0.154 0.000 2.619 150 M HA -0.035 4.444 4.480 -0.001 0.000 0.251 150 M C 0.822 176.975 176.300 -0.246 0.000 1.106 150 M CA 0.297 55.516 55.300 -0.134 0.000 1.086 150 M CB -0.616 31.960 32.600 -0.040 0.000 1.465 150 M HN -0.027 nan 8.290 nan 0.000 0.506 151 C N 2.465 121.515 119.300 -0.416 0.000 3.089 151 C HA 0.303 4.763 4.460 -0.001 0.000 0.548 151 C C 0.777 174.982 174.990 -1.309 0.000 1.205 151 C CA -0.325 58.122 59.018 -0.952 0.000 1.398 151 C CB -1.722 25.731 27.740 -0.479 0.000 1.764 151 C HN 0.316 nan 8.230 nan 0.000 0.638 152 R N -0.248 119.607 120.500 -1.074 0.000 2.668 152 R HA 0.299 4.638 4.340 -0.001 0.000 0.272 152 R C 0.277 176.531 176.300 -0.077 0.000 1.019 152 R CA -0.704 55.087 56.100 -0.515 0.000 0.894 152 R CB 1.542 31.581 30.300 -0.435 0.000 1.228 152 R HN 0.036 nan 8.270 nan 0.000 0.460 153 V N 1.781 121.753 119.914 0.098 0.000 2.453 153 V HA -0.009 4.111 4.120 -0.001 0.000 0.247 153 V C 0.761 176.978 176.094 0.204 0.000 1.048 153 V CA 1.289 63.719 62.300 0.216 0.000 1.049 153 V CB -0.147 31.770 31.823 0.155 0.000 0.672 153 V HN 0.457 nan 8.190 nan 0.000 0.457 154 L N 0.129 121.467 121.223 0.191 0.000 2.365 154 L HA 0.598 4.938 4.340 -0.001 0.000 0.273 154 L C -1.026 176.003 176.870 0.265 0.000 1.000 154 L CA -0.272 54.736 54.840 0.280 0.000 0.819 154 L CB 2.105 44.389 42.059 0.374 0.000 1.284 154 L HN 0.080 nan 8.230 nan 0.000 0.418 155 L N 1.498 122.886 121.223 0.276 0.000 2.388 155 L HA 0.619 4.958 4.340 -0.001 0.000 0.264 155 L C 0.075 177.160 176.870 0.358 0.000 0.998 155 L CA -0.522 54.469 54.840 0.252 0.000 0.817 155 L CB 2.677 44.782 42.059 0.078 0.000 1.338 155 L HN 0.638 nan 8.230 nan 0.000 0.414 156 T N -4.007 110.773 114.554 0.376 0.000 2.897 156 T HA 0.230 4.580 4.350 -0.001 0.000 0.278 156 T C 0.729 175.642 174.700 0.354 0.000 0.981 156 T CA -0.285 62.000 62.100 0.308 0.000 0.973 156 T CB 1.397 70.266 68.868 0.001 0.000 1.092 156 T HN 0.695 nan 8.240 nan 0.000 0.543 157 H N -0.046 119.163 119.070 0.231 0.000 2.363 157 H HA 0.067 4.622 4.556 -0.001 0.000 0.301 157 H C 1.891 177.241 175.328 0.037 0.000 1.074 157 H CA 1.994 58.142 56.048 0.167 0.000 1.354 157 H CB -0.104 29.565 29.762 -0.156 0.000 1.397 157 H HN 0.800 nan 8.280 nan 0.000 0.516 158 E N -0.419 119.689 120.200 -0.153 0.000 2.204 158 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 158 E C 1.836 178.320 176.600 -0.194 0.000 0.990 158 E CA 0.938 57.204 56.400 -0.223 0.000 0.821 158 E CB 0.015 29.624 29.700 -0.151 0.000 0.750 158 E HN 0.449 nan 8.360 nan 0.000 0.477 159 I N 0.458 120.950 120.570 -0.130 0.000 2.500 159 I HA -0.162 4.007 4.170 -0.001 0.000 0.252 159 I C 1.890 177.970 176.117 -0.060 0.000 1.142 159 I CA 0.971 62.249 61.300 -0.038 0.000 1.451 159 I CB 0.151 38.216 38.000 0.109 0.000 1.093 159 I HN 0.067 nan 8.210 nan 0.000 0.430 160 M N -0.887 118.654 119.600 -0.099 0.000 2.334 160 M HA 0.072 4.551 4.480 -0.001 0.000 0.266 160 M C 0.920 177.141 176.300 -0.131 0.000 1.082 160 M CA 0.368 55.616 55.300 -0.088 0.000 1.141 160 M CB -1.187 31.392 32.600 -0.035 0.000 1.380 160 M HN 0.279 nan 8.290 nan 0.000 0.440 161 C N 2.512 121.651 119.300 -0.268 0.000 2.303 161 C HA 0.280 4.739 4.460 -0.001 0.000 0.341 161 C C 1.950 176.861 174.990 -0.132 0.000 1.244 161 C CA -0.212 58.649 59.018 -0.262 0.000 1.765 161 C CB -0.369 26.997 27.740 -0.624 0.000 2.379 161 C HN 0.639 nan 8.230 nan 0.000 0.530 162 S N 4.432 120.093 115.700 -0.065 0.000 2.500 162 S HA -0.169 4.301 4.470 -0.001 0.000 0.239 162 S C 1.837 176.420 174.600 -0.028 0.000 0.989 162 S CA 0.972 59.150 58.200 -0.037 0.000 0.951 162 S CB -0.284 62.905 63.200 -0.018 0.000 0.759 162 S HN 0.919 nan 8.310 nan 0.000 0.523 163 R N 0.093 120.578 120.500 -0.025 0.000 2.075 163 R HA 0.186 4.526 4.340 -0.001 0.000 0.220 163 R C 2.041 178.331 176.300 -0.017 0.000 1.118 163 R CA 1.142 57.236 56.100 -0.010 0.000 0.986 163 R CB -0.579 29.728 30.300 0.012 0.000 0.884 163 R HN 0.448 nan 8.270 nan 0.000 0.439 164 C N -0.238 119.042 119.300 -0.033 0.000 2.435 164 C HA -0.061 4.399 4.460 -0.001 0.000 0.279 164 C C 2.652 177.616 174.990 -0.044 0.000 1.321 164 C CA 0.207 59.200 59.018 -0.042 0.000 1.752 164 C CB -0.855 26.836 27.740 -0.080 0.000 1.959 164 C HN 0.665 nan 8.230 nan 0.000 0.500 165 C N 0.082 119.352 119.300 -0.049 0.000 2.432 165 C HA -0.027 4.433 4.460 -0.001 0.000 0.280 165 C C 0.911 175.893 174.990 -0.014 0.000 1.353 165 C CA 0.597 59.597 59.018 -0.029 0.000 1.766 165 C CB -1.366 26.356 27.740 -0.030 0.000 1.924 165 C HN 0.585 nan 8.230 nan 0.000 0.509 166 D N 0.004 120.395 120.400 -0.015 0.000 2.354 166 D HA 0.087 4.727 4.640 -0.001 0.000 0.247 166 D C 0.864 177.159 176.300 -0.010 0.000 1.138 166 D CA -0.180 53.814 54.000 -0.009 0.000 0.958 166 D CB 0.305 41.099 40.800 -0.009 0.000 1.144 166 D HN 0.107 nan 8.370 nan 0.000 0.458 167 K N 0.079 120.475 120.400 -0.007 0.000 2.555 167 K HA -0.034 4.285 4.320 -0.001 0.000 0.193 167 K C -0.003 176.590 176.600 -0.011 0.000 1.032 167 K CA 0.424 56.706 56.287 -0.008 0.000 1.004 167 K CB 0.146 32.642 32.500 -0.007 0.000 0.804 167 K HN 0.219 nan 8.250 nan 0.000 0.496 168 K N 1.192 121.586 120.400 -0.011 0.000 2.319 168 K HA 0.006 4.325 4.320 -0.001 0.000 0.265 168 K C 0.328 176.921 176.600 -0.013 0.000 1.000 168 K CA -0.223 56.057 56.287 -0.012 0.000 0.943 168 K CB 0.901 33.395 32.500 -0.010 0.000 0.950 168 K HN 0.069 nan 8.250 nan 0.000 0.485 169 S N 0.280 115.970 115.700 -0.017 0.000 2.593 169 S HA 0.243 4.712 4.470 -0.001 0.000 0.269 169 S C -0.176 174.414 174.600 -0.017 0.000 1.334 169 S CA -0.977 57.209 58.200 -0.022 0.000 1.015 169 S CB 1.045 64.227 63.200 -0.029 0.000 0.912 169 S HN 0.706 nan 8.310 nan 0.000 0.541 170 C N 1.911 121.197 119.300 -0.022 0.000 2.716 170 C HA 0.695 5.154 4.460 -0.001 0.000 0.366 170 C C 1.494 176.450 174.990 -0.056 0.000 1.073 170 C CA 0.014 59.026 59.018 -0.010 0.000 1.260 170 C CB 0.316 28.088 27.740 0.052 0.000 1.755 170 C HN 1.129 nan 8.230 nan 0.000 0.475 171 G N 3.971 112.732 108.800 -0.064 0.000 2.469 171 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 171 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 171 G C 1.029 175.823 174.900 -0.176 0.000 1.136 171 G CA 1.606 46.645 45.100 -0.102 0.000 0.759 171 G HN 0.855 nan 8.290 nan 0.000 0.562 172 N N -0.251 118.316 118.700 -0.222 0.000 2.409 172 N HA 0.041 4.781 4.740 -0.001 0.000 0.179 172 N C 1.934 177.092 175.510 -0.586 0.000 1.032 172 N CA 0.730 53.517 53.050 -0.437 0.000 0.898 172 N CB -0.189 37.962 38.487 -0.561 0.000 0.971 172 N HN 0.388 nan 8.380 nan 0.000 0.441 173 R N 1.346 121.629 120.500 -0.362 0.000 2.070 173 R HA -0.067 4.273 4.340 -0.001 0.000 0.233 173 R C 1.318 177.424 176.300 -0.323 0.000 1.137 173 R CA 1.538 57.477 56.100 -0.268 0.000 0.945 173 R CB -0.163 30.086 30.300 -0.086 0.000 0.845 173 R HN 0.141 nan 8.270 nan 0.000 0.430 174 N N 0.850 119.395 118.700 -0.257 0.000 2.069 174 N HA -0.226 4.513 4.740 -0.001 0.000 0.196 174 N C 1.534 176.823 175.510 -0.368 0.000 1.024 174 N CA 1.793 54.692 53.050 -0.251 0.000 0.869 174 N CB -0.401 37.974 38.487 -0.187 0.000 1.035 174 N HN 0.368 nan 8.380 nan 0.000 0.434 175 E N -0.298 119.640 120.200 -0.436 0.000 2.028 175 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 175 E C 0.882 176.874 176.600 -1.012 0.000 0.988 175 E CA 1.380 57.444 56.400 -0.560 0.000 0.799 175 E CB -0.316 29.116 29.700 -0.447 0.000 0.755 175 E HN 0.561 nan 8.360 nan 0.000 0.447 176 T N -0.177 113.764 114.554 -1.022 0.000 3.585 176 T HA 0.307 4.657 4.350 -0.001 0.000 0.252 176 T C -2.747 171.503 174.700 -0.750 0.000 1.382 176 T CA -1.839 59.482 62.100 -1.299 0.000 1.584 176 T CB 1.158 69.290 68.868 -1.227 0.000 0.892 176 T HN -0.169 nan 8.240 nan 0.000 0.671 177 P HA 0.287 nan 4.420 nan 0.000 0.274 177 P C 0.877 178.142 177.300 -0.058 0.000 1.231 177 P CA -0.165 62.792 63.100 -0.237 0.000 0.790 177 P CB 1.433 33.012 31.700 -0.202 0.000 0.951 178 S N 0.811 116.493 115.700 -0.029 0.000 2.363 178 S HA -0.113 4.357 4.470 -0.001 0.000 0.218 178 S C 0.311 175.021 174.600 0.184 0.000 1.035 178 S CA 1.234 59.457 58.200 0.039 0.000 1.043 178 S CB -0.954 62.156 63.200 -0.150 0.000 0.986 178 S HN 0.609 nan 8.310 nan 0.000 0.423 179 D N 3.364 123.837 120.400 0.121 0.000 2.520 179 D HA 0.166 4.805 4.640 -0.001 0.000 0.243 179 D C -2.467 173.781 176.300 -0.087 0.000 1.160 179 D CA -0.925 53.119 54.000 0.073 0.000 0.877 179 D CB -0.136 40.671 40.800 0.013 0.000 1.150 179 D HN 0.144 nan 8.370 nan 0.000 0.494 180 P HA -0.060 nan 4.420 nan 0.000 0.265 180 P C -0.240 176.810 177.300 -0.416 0.000 1.187 180 P CA -0.259 62.467 63.100 -0.623 0.000 0.766 180 P CB 0.608 31.514 31.700 -1.324 0.000 0.820 181 V N 5.657 125.367 119.914 -0.339 0.000 2.348 181 V HA 0.284 4.403 4.120 -0.001 0.000 0.270 181 V C -0.118 175.843 176.094 -0.223 0.000 1.037 181 V CA -0.754 61.425 62.300 -0.201 0.000 0.872 181 V CB -0.453 31.337 31.823 -0.055 0.000 1.002 181 V HN 0.280 nan 8.190 nan 0.000 0.464 182 I N 8.133 128.584 120.570 -0.198 0.000 2.587 182 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 182 I C 0.128 176.193 176.117 -0.087 0.000 1.134 182 I CA 0.706 61.909 61.300 -0.163 0.000 1.410 182 I CB 0.249 38.144 38.000 -0.175 0.000 1.392 182 I HN 0.442 nan 8.210 nan 0.000 0.545 183 I N 5.906 126.467 120.570 -0.014 0.000 2.406 183 I HA 0.213 4.383 4.170 -0.001 0.000 0.290 183 I C -0.196 176.026 176.117 0.175 0.000 0.999 183 I CA -0.593 60.739 61.300 0.053 0.000 1.124 183 I CB 1.375 39.399 38.000 0.039 0.000 1.289 183 I HN 0.600 nan 8.210 nan 0.000 0.441 184 D N 5.882 126.350 120.400 0.114 0.000 2.701 184 D HA -0.233 4.407 4.640 -0.001 0.000 0.235 184 D C 0.932 177.261 176.300 0.048 0.000 1.155 184 D CA 0.833 54.923 54.000 0.151 0.000 0.649 184 D CB -0.617 40.371 40.800 0.313 0.000 1.050 184 D HN 0.776 nan 8.370 nan 0.000 0.425 185 R N -3.180 117.229 120.500 -0.151 0.000 3.943 185 R HA -0.298 4.042 4.340 -0.001 0.000 0.459 185 R C 1.057 176.941 176.300 -0.693 0.000 0.939 185 R CA 2.003 57.825 56.100 -0.464 0.000 1.515 185 R CB -1.662 28.245 30.300 -0.654 0.000 2.164 185 R HN 0.357 nan 8.270 nan 0.000 0.516 186 F N -1.728 118.067 119.950 -0.258 0.000 2.778 186 F HA 0.365 4.891 4.527 -0.001 0.000 0.314 186 F C 0.525 175.948 175.800 -0.627 0.000 1.073 186 F CA -0.280 57.414 58.000 -0.510 0.000 1.218 186 F CB 0.557 39.134 39.000 -0.705 0.000 1.037 186 F HN -0.204 nan 8.300 nan 0.000 0.594 187 F N 0.682 120.654 119.950 0.037 0.000 2.470 187 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 187 F C -0.537 175.191 175.800 -0.120 0.000 1.072 187 F CA -1.269 56.719 58.000 -0.021 0.000 0.989 187 F CB 1.394 40.404 39.000 0.017 0.000 1.193 187 F HN -0.417 nan 8.300 nan 0.000 0.481 188 L N 3.025 124.276 121.223 0.047 0.000 2.446 188 L HA 0.385 4.724 4.340 -0.001 0.000 0.268 188 L C -0.643 176.081 176.870 -0.243 0.000 0.975 188 L CA -0.682 54.035 54.840 -0.206 0.000 0.848 188 L CB 1.413 43.283 42.059 -0.315 0.000 1.225 188 L HN 0.547 nan 8.230 nan 0.000 0.410 189 K N 3.426 123.604 120.400 -0.371 0.000 2.143 189 K HA 0.586 4.905 4.320 -0.001 0.000 0.272 189 K C -1.475 174.660 176.600 -0.776 0.000 1.001 189 K CA -0.365 55.654 56.287 -0.448 0.000 0.915 189 K CB 0.843 33.080 32.500 -0.437 0.000 1.047 189 K HN 0.401 nan 8.250 nan 0.000 0.458 190 F N 3.137 122.565 119.950 -0.870 0.000 2.540 190 F HA 0.425 4.951 4.527 -0.001 0.000 0.317 190 F C -0.730 174.545 175.800 -0.875 0.000 1.104 190 F CA -0.633 56.853 58.000 -0.858 0.000 0.913 190 F CB 1.260 39.529 39.000 -1.219 0.000 1.170 190 F HN 0.351 nan 8.300 nan 0.000 0.450 191 F N 4.348 124.222 119.950 -0.127 0.000 2.444 191 F HA 0.714 5.241 4.527 -0.000 0.000 0.342 191 F C -0.501 175.294 175.800 -0.008 0.000 1.121 191 F CA -0.628 57.309 58.000 -0.105 0.000 0.997 191 F CB 1.298 40.203 39.000 -0.157 0.000 1.130 191 F HN 0.115 nan 8.300 nan 0.000 0.454 192 L N 2.640 123.891 121.223 0.046 0.000 2.469 192 L HA 0.541 4.880 4.340 -0.001 0.000 0.256 192 L C -1.033 175.890 176.870 0.087 0.000 1.006 192 L CA -1.087 53.768 54.840 0.026 0.000 0.832 192 L CB 3.056 44.938 42.059 -0.296 0.000 1.421 192 L HN 0.451 nan 8.230 nan 0.000 0.410 193 K N 0.554 121.058 120.400 0.174 0.000 2.345 193 K HA 0.495 4.815 4.320 -0.001 0.000 0.255 193 K C -1.491 175.258 176.600 0.249 0.000 0.934 193 K CA -0.413 55.888 56.287 0.023 0.000 0.801 193 K CB 2.082 34.340 32.500 -0.403 0.000 1.137 193 K HN 0.600 nan 8.250 nan 0.000 0.424 194 C N 3.340 122.817 119.300 0.296 0.000 2.341 194 C HA 0.448 4.908 4.460 -0.001 0.000 0.338 194 C C 0.324 175.383 174.990 0.116 0.000 1.257 194 C CA -0.437 58.731 59.018 0.251 0.000 1.883 194 C CB -0.185 27.676 27.740 0.202 0.000 2.334 194 C HN 1.000 nan 8.230 nan 0.000 0.524 195 N N 2.328 121.118 118.700 0.150 0.000 2.416 195 N HA 0.252 4.991 4.740 -0.001 0.000 0.267 195 N C -0.889 174.731 175.510 0.184 0.000 1.294 195 N CA 0.051 53.183 53.050 0.137 0.000 0.891 195 N CB 0.183 38.756 38.487 0.143 0.000 1.238 195 N HN 0.797 nan 8.380 nan 0.000 0.508 196 Q N 0.483 120.389 119.800 0.176 0.000 2.303 196 Q HA 0.413 4.753 4.340 -0.001 0.000 0.267 196 Q C -1.431 174.631 176.000 0.103 0.000 1.011 196 Q CA -0.641 55.255 55.803 0.156 0.000 0.740 196 Q CB 0.370 29.256 28.738 0.247 0.000 1.250 196 Q HN 0.130 nan 8.270 nan 0.000 0.458 197 N N 2.269 120.954 118.700 -0.025 0.000 2.454 197 N HA -0.010 4.730 4.740 -0.001 0.000 0.254 197 N C 0.437 175.863 175.510 -0.139 0.000 1.228 197 N CA 0.031 52.995 53.050 -0.144 0.000 0.900 197 N CB 0.568 38.987 38.487 -0.113 0.000 1.089 197 N HN 0.726 nan 8.380 nan 0.000 0.449 198 C N 0.935 119.998 119.300 -0.395 0.000 2.413 198 C HA -0.057 4.403 4.460 -0.001 0.000 0.276 198 C C 0.852 175.841 174.990 -0.001 0.000 1.248 198 C CA 0.490 59.319 59.018 -0.315 0.000 1.742 198 C CB -0.896 26.679 27.740 -0.275 0.000 2.017 198 C HN 0.530 nan 8.230 nan 0.000 0.481 199 L N 0.699 121.913 121.223 -0.015 0.000 2.312 199 L HA 0.286 4.625 4.340 -0.001 0.000 0.281 199 L C 0.914 177.785 176.870 0.002 0.000 1.070 199 L CA 0.080 54.935 54.840 0.026 0.000 0.805 199 L CB 0.680 42.763 42.059 0.040 0.000 1.174 199 L HN -0.090 nan 8.230 nan 0.000 0.434 200 K N 1.350 121.756 120.400 0.010 0.000 2.007 200 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 200 K C 0.543 177.133 176.600 -0.016 0.000 1.047 200 K CA 1.069 57.351 56.287 -0.008 0.000 0.937 200 K CB 0.020 32.517 32.500 -0.004 0.000 0.718 200 K HN 0.786 nan 8.250 nan 0.000 0.438 201 N N -0.809 117.887 118.700 -0.007 0.000 2.890 201 N HA 0.445 5.184 4.740 -0.001 0.000 0.317 201 N C -0.758 174.749 175.510 -0.004 0.000 1.355 201 N CA -0.618 52.427 53.050 -0.009 0.000 0.803 201 N CB 0.905 39.388 38.487 -0.007 0.000 1.465 201 N HN -0.037 nan 8.380 nan 0.000 0.591 202 A N -1.286 121.531 122.820 -0.005 0.000 2.280 202 A HA 0.700 5.020 4.320 -0.001 0.000 0.268 202 A C 0.941 178.526 177.584 0.002 0.000 1.111 202 A CA 0.520 52.556 52.037 -0.002 0.000 0.814 202 A CB -0.837 18.161 19.000 -0.003 0.000 1.093 202 A HN 1.496 nan 8.150 nan 0.000 0.498 203 G N -0.299 108.502 108.800 0.003 0.000 2.631 203 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.504 203 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.504 203 G C -0.269 174.635 174.900 0.007 0.000 1.306 203 G CA -0.194 44.908 45.100 0.004 0.000 0.897 203 G HN 1.043 nan 8.290 nan 0.000 0.520 204 N N 1.290 119.993 118.700 0.005 0.000 2.454 204 N HA 0.288 5.028 4.740 -0.001 0.000 0.260 204 N C -1.977 173.535 175.510 0.004 0.000 1.218 204 N CA -0.511 52.541 53.050 0.004 0.000 0.904 204 N CB 0.373 38.859 38.487 -0.000 0.000 1.065 204 N HN 0.316 nan 8.380 nan 0.000 0.462 205 P HA 0.026 nan 4.420 nan 0.000 0.258 205 P C 0.567 177.862 177.300 -0.008 0.000 1.187 205 P CA 0.163 63.266 63.100 0.005 0.000 0.767 205 P CB 0.619 32.314 31.700 -0.008 0.000 0.770 206 R N 2.691 123.190 120.500 -0.001 0.000 2.052 206 R HA -0.046 4.293 4.340 -0.001 0.000 0.224 206 R C 0.317 176.611 176.300 -0.010 0.000 1.149 206 R CA 1.318 57.415 56.100 -0.004 0.000 0.962 206 R CB 0.106 30.407 30.300 0.001 0.000 0.856 206 R HN 0.620 nan 8.270 nan 0.000 0.433 207 D N -1.376 119.021 120.400 -0.004 0.000 2.449 207 D HA 0.198 4.838 4.640 -0.001 0.000 0.250 207 D C -0.574 175.713 176.300 -0.021 0.000 1.050 207 D CA -0.605 53.390 54.000 -0.007 0.000 1.024 207 D CB 0.924 41.728 40.800 0.008 0.000 1.218 207 D HN -0.049 nan 8.370 nan 0.000 0.566 208 M N 0.806 120.389 119.600 -0.028 0.000 2.480 208 M HA 0.263 4.742 4.480 -0.001 0.000 0.320 208 M C -0.377 175.916 176.300 -0.012 0.000 1.141 208 M CA -0.557 54.707 55.300 -0.060 0.000 1.102 208 M CB 0.780 33.331 32.600 -0.081 0.000 1.249 208 M HN 0.378 nan 8.290 nan 0.000 0.446 209 R N 2.192 122.713 120.500 0.035 0.000 2.349 209 R HA 0.563 4.903 4.340 -0.001 0.000 0.299 209 R C -0.791 175.581 176.300 0.120 0.000 1.027 209 R CA -0.157 56.006 56.100 0.106 0.000 0.958 209 R CB 1.208 31.607 30.300 0.165 0.000 1.047 209 R HN 0.581 nan 8.270 nan 0.000 0.468 210 R N 3.012 123.611 120.500 0.165 0.000 2.771 210 R HA 0.431 4.771 4.340 -0.001 0.000 0.274 210 R C -1.207 175.331 176.300 0.398 0.000 0.987 210 R CA -0.837 55.365 56.100 0.171 0.000 0.908 210 R CB 1.338 31.684 30.300 0.076 0.000 1.213 210 R HN 0.350 nan 8.270 nan 0.000 0.468 211 F N 0.746 120.706 119.950 0.017 0.000 2.483 211 F HA 0.489 5.016 4.527 -0.001 0.000 0.329 211 F C 0.277 176.043 175.800 -0.056 0.000 1.064 211 F CA -0.990 56.997 58.000 -0.022 0.000 0.986 211 F CB 1.569 40.544 39.000 -0.040 0.000 1.218 211 F HN 0.269 nan 8.300 nan 0.000 0.484 212 Q N 0.153 120.017 119.800 0.107 0.000 2.389 212 Q HA 0.546 4.886 4.340 -0.001 0.000 0.277 212 Q C -1.522 174.457 176.000 -0.036 0.000 1.082 212 Q CA -0.888 54.905 55.803 -0.017 0.000 0.810 212 Q CB 3.322 32.036 28.738 -0.040 0.000 1.374 212 Q HN 0.347 nan 8.270 nan 0.000 0.422 213 V N 2.080 121.925 119.914 -0.114 0.000 2.461 213 V HA 0.316 4.435 4.120 -0.001 0.000 0.275 213 V C -0.425 175.677 176.094 0.013 0.000 1.047 213 V CA -0.442 61.825 62.300 -0.057 0.000 0.955 213 V CB 1.323 33.038 31.823 -0.180 0.000 0.988 213 V HN 0.503 nan 8.190 nan 0.000 0.471 214 V N 6.775 126.715 119.914 0.044 0.000 2.495 214 V HA 0.609 4.728 4.120 -0.001 0.000 0.298 214 V C -0.429 175.688 176.094 0.037 0.000 1.031 214 V CA -0.216 62.115 62.300 0.052 0.000 0.871 214 V CB 2.113 33.945 31.823 0.015 0.000 0.988 214 V HN 0.654 nan 8.190 nan 0.000 0.432 215 V N 6.246 126.165 119.914 0.009 0.000 2.513 215 V HA 0.913 5.032 4.120 -0.001 0.000 0.299 215 V C -0.074 175.920 176.094 -0.165 0.000 1.035 215 V CA -0.062 62.165 62.300 -0.121 0.000 0.889 215 V CB 1.637 33.377 31.823 -0.139 0.000 0.988 215 V HN 1.116 nan 8.190 nan 0.000 0.440 216 S N 0.852 116.380 115.700 -0.288 0.000 2.611 216 S HA 0.345 4.815 4.470 -0.001 0.000 0.268 216 S C 0.496 175.007 174.600 -0.149 0.000 1.156 216 S CA 0.041 58.150 58.200 -0.152 0.000 0.817 216 S CB 1.548 64.733 63.200 -0.026 0.000 1.122 216 S HN 0.971 nan 8.310 nan 0.000 0.466 217 T N -1.311 113.248 114.554 0.009 0.000 3.043 217 T HA 0.214 4.563 4.350 -0.001 0.000 0.263 217 T C 0.960 175.813 174.700 0.255 0.000 1.094 217 T CA 1.257 63.422 62.100 0.109 0.000 1.127 217 T CB -0.871 68.064 68.868 0.112 0.000 0.905 217 T HN 1.172 nan 8.240 nan 0.000 0.490 218 T N -1.276 113.367 114.554 0.149 0.000 2.950 218 T HA 0.618 4.967 4.350 -0.001 0.000 0.288 218 T C 1.221 175.637 174.700 -0.474 0.000 1.035 218 T CA -0.623 61.461 62.100 -0.028 0.000 1.028 218 T CB 1.759 70.588 68.868 -0.065 0.000 1.109 218 T HN -0.142 nan 8.240 nan 0.000 0.514 219 V N 0.774 120.112 119.914 -0.959 0.000 2.358 219 V HA -0.063 4.057 4.120 -0.001 0.000 0.246 219 V C 1.699 177.547 176.094 -0.410 0.000 1.047 219 V CA 1.305 63.012 62.300 -0.987 0.000 1.035 219 V CB -0.904 30.486 31.823 -0.722 0.000 0.658 219 V HN 0.954 nan 8.190 nan 0.000 0.452 220 N N 1.042 119.581 118.700 -0.269 0.000 2.454 220 N HA -0.019 4.720 4.740 -0.001 0.000 0.260 220 N C 0.583 176.033 175.510 -0.099 0.000 1.218 220 N CA 0.896 53.860 53.050 -0.143 0.000 0.904 220 N CB 1.837 40.267 38.487 -0.096 0.000 1.065 220 N HN 0.244 nan 8.380 nan 0.000 0.462 221 V N -0.058 119.814 119.914 -0.071 0.000 3.604 221 V HA 0.156 4.276 4.120 -0.001 0.000 0.277 221 V C 0.557 176.636 176.094 -0.026 0.000 1.399 221 V CA 0.017 62.291 62.300 -0.043 0.000 1.034 221 V CB -0.084 31.714 31.823 -0.042 0.000 0.824 221 V HN 0.683 nan 8.190 nan 0.000 0.439 222 D N 1.579 121.962 120.400 -0.028 0.000 2.662 222 D HA 0.459 5.099 4.640 -0.001 0.000 0.228 222 D C 0.602 176.900 176.300 -0.003 0.000 1.093 222 D CA 1.249 55.239 54.000 -0.017 0.000 1.075 222 D CB 0.277 41.065 40.800 -0.020 0.000 1.122 222 D HN 0.761 nan 8.370 nan 0.000 0.475 223 G N 0.529 109.334 108.800 0.008 0.000 2.368 223 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.269 223 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.269 223 G C -1.173 173.762 174.900 0.059 0.000 1.291 223 G CA -1.020 44.101 45.100 0.036 0.000 0.903 223 G HN 0.441 nan 8.290 nan 0.000 0.483 224 H N 0.900 119.969 119.070 -0.001 0.000 3.184 224 H HA 0.360 4.916 4.556 -0.001 0.000 0.274 224 H C 0.489 175.821 175.328 0.005 0.000 0.962 224 H CA 1.343 57.396 56.048 0.009 0.000 1.441 224 H CB -0.078 29.692 29.762 0.014 0.000 1.518 224 H HN 0.903 nan 8.280 nan 0.000 0.539 225 V N 2.926 122.785 119.914 -0.092 0.000 3.113 225 V HA 0.286 4.406 4.120 -0.001 0.000 0.316 225 V C 1.101 177.149 176.094 -0.076 0.000 1.125 225 V CA -0.959 61.331 62.300 -0.016 0.000 1.026 225 V CB 1.868 33.677 31.823 -0.023 0.000 1.080 225 V HN 0.620 nan 8.190 nan 0.000 0.444 226 L N 0.849 122.073 121.223 0.003 0.000 2.127 226 L HA 0.601 4.941 4.340 -0.001 0.000 0.203 226 L C 1.079 177.979 176.870 0.050 0.000 1.080 226 L CA 1.684 56.548 54.840 0.040 0.000 0.768 226 L CB -0.183 41.902 42.059 0.043 0.000 0.924 226 L HN 1.007 nan 8.230 nan 0.000 0.444 227 A N -1.151 121.701 122.820 0.053 0.000 2.586 227 A HA 0.681 5.001 4.320 -0.001 0.000 0.290 227 A C -1.622 176.084 177.584 0.204 0.000 1.086 227 A CA -0.428 51.692 52.037 0.138 0.000 0.665 227 A CB 1.640 20.729 19.000 0.148 0.000 1.279 227 A HN -0.227 nan 8.150 nan 0.000 0.423 228 V N 1.604 121.671 119.914 0.256 0.000 2.668 228 V HA 0.549 4.668 4.120 -0.001 0.000 0.304 228 V C 0.545 176.623 176.094 -0.027 0.000 1.071 228 V CA -0.053 62.324 62.300 0.129 0.000 0.894 228 V CB 1.641 33.485 31.823 0.035 0.000 1.008 228 V HN 1.427 nan 8.190 nan 0.000 0.425 229 S N 3.103 118.549 115.700 -0.423 0.000 2.633 229 S HA 0.380 4.850 4.470 -0.001 0.000 0.257 229 S C -0.067 174.298 174.600 -0.391 0.000 1.265 229 S CA -0.519 57.121 58.200 -0.932 0.000 0.980 229 S CB 0.665 63.031 63.200 -1.389 0.000 1.017 229 S HN 0.652 nan 8.310 nan 0.000 0.577 230 D N 0.742 120.936 120.400 -0.344 0.000 2.414 230 D HA 0.320 4.960 4.640 -0.001 0.000 0.259 230 D C -0.097 176.122 176.300 -0.135 0.000 1.269 230 D CA -0.273 53.627 54.000 -0.166 0.000 1.028 230 D CB -0.021 40.714 40.800 -0.110 0.000 1.093 230 D HN 0.482 nan 8.370 nan 0.000 0.545 231 N N 0.219 118.879 118.700 -0.066 0.000 2.518 231 N HA 0.141 4.881 4.740 -0.001 0.000 0.266 231 N C -0.370 175.128 175.510 -0.019 0.000 1.196 231 N CA 0.298 53.333 53.050 -0.026 0.000 0.947 231 N CB 0.468 38.953 38.487 -0.005 0.000 1.098 231 N HN 0.280 nan 8.380 nan 0.000 0.450 232 M N 2.003 121.602 119.600 -0.002 0.000 2.253 232 M HA 0.303 4.783 4.480 -0.001 0.000 0.314 232 M C -1.163 175.133 176.300 -0.007 0.000 1.019 232 M CA -0.685 54.594 55.300 -0.035 0.000 0.932 232 M CB 1.593 34.130 32.600 -0.105 0.000 1.606 232 M HN 0.444 nan 8.290 nan 0.000 0.430 233 F N 5.293 125.136 119.950 -0.177 0.000 2.308 233 F HA 0.501 5.027 4.527 -0.001 0.000 0.370 233 F C -0.849 174.783 175.800 -0.281 0.000 1.100 233 F CA -0.907 56.956 58.000 -0.228 0.000 1.108 233 F CB 0.623 39.551 39.000 -0.121 0.000 1.293 233 F HN 0.196 nan 8.300 nan 0.000 0.478 234 V N 6.139 125.574 119.914 -0.799 0.000 2.432 234 V HA 0.312 4.432 4.120 -0.001 0.000 0.271 234 V C -0.294 175.255 176.094 -0.908 0.000 1.046 234 V CA -0.219 61.594 62.300 -0.812 0.000 0.945 234 V CB 0.302 31.727 31.823 -0.665 0.000 0.992 234 V HN 0.884 nan 8.190 nan 0.000 0.471 235 H N 2.190 120.820 119.070 -0.734 0.000 2.943 235 H HA 0.572 5.128 4.556 -0.001 0.000 0.323 235 H C -0.298 174.835 175.328 -0.325 0.000 1.296 235 H CA -1.065 54.617 56.048 -0.610 0.000 1.155 235 H CB 1.301 30.580 29.762 -0.804 0.000 1.882 235 H HN 0.274 nan 8.280 nan 0.000 0.553 236 N N 0.016 118.710 118.700 -0.010 0.000 2.480 236 N HA 0.095 4.835 4.740 -0.001 0.000 0.281 236 N C -1.088 174.485 175.510 0.106 0.000 1.381 236 N CA -0.170 52.881 53.050 0.001 0.000 0.903 236 N CB -0.112 38.355 38.487 -0.032 0.000 1.274 236 N HN 0.630 nan 8.380 nan 0.000 0.505 237 N N -0.101 118.796 118.700 0.328 0.000 2.479 237 N HA 0.114 4.854 4.740 -0.001 0.000 0.261 237 N C 0.693 176.312 175.510 0.181 0.000 0.979 237 N CA -0.313 52.826 53.050 0.148 0.000 0.930 237 N CB 1.140 39.598 38.487 -0.049 0.000 1.172 237 N HN 0.041 nan 8.380 nan 0.000 0.499 238 S N 2.706 118.473 115.700 0.112 0.000 2.607 238 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 238 S C 0.661 175.311 174.600 0.084 0.000 0.969 238 S CA 0.576 58.836 58.200 0.101 0.000 0.927 238 S CB -0.154 63.085 63.200 0.065 0.000 0.772 238 S HN 0.623 nan 8.310 nan 0.000 0.533 239 K N 0.057 120.500 120.400 0.070 0.000 2.374 239 K HA 0.188 4.508 4.320 -0.001 0.000 0.202 239 K C -0.260 176.364 176.600 0.040 0.000 1.040 239 K CA -0.246 56.067 56.287 0.044 0.000 1.085 239 K CB 0.242 32.758 32.500 0.027 0.000 0.873 239 K HN 0.452 nan 8.250 nan 0.000 0.539 240 H N 0.888 119.919 119.070 -0.064 0.000 2.742 240 H HA 0.207 4.762 4.556 -0.001 0.000 0.302 240 H C 0.781 176.110 175.328 0.000 0.000 1.069 240 H CA -0.040 55.944 56.048 -0.107 0.000 1.446 240 H CB 0.652 30.162 29.762 -0.421 0.000 1.462 240 H HN 0.231 nan 8.280 nan 0.000 0.499 241 G N 2.353 110.953 108.800 -0.334 0.000 2.481 241 G HA2 0.037 3.997 3.960 -0.001 0.000 0.251 241 G HA3 0.037 3.997 3.960 -0.001 0.000 0.251 241 G C -0.367 174.448 174.900 -0.141 0.000 1.492 241 G CA -0.153 44.839 45.100 -0.181 0.000 1.060 241 G HN 0.942 nan 8.290 nan 0.000 0.553 242 E N -0.154 120.004 120.200 -0.070 0.000 2.360 242 E HA -0.207 4.143 4.350 -0.001 0.000 0.238 242 E C 0.132 176.791 176.600 0.098 0.000 1.186 242 E CA 0.642 57.043 56.400 0.002 0.000 0.719 242 E CB -1.145 28.541 29.700 -0.024 0.000 1.236 242 E HN 0.597 nan 8.360 nan 0.000 0.386 243 N N 0.044 118.811 118.700 0.112 0.000 2.291 243 N HA 0.092 4.831 4.740 -0.001 0.000 0.244 243 N C -0.277 175.334 175.510 0.167 0.000 1.216 243 N CA -0.336 52.811 53.050 0.162 0.000 0.879 243 N CB 0.320 38.916 38.487 0.181 0.000 1.167 243 N HN -0.017 nan 8.380 nan 0.000 0.515 244 L N 1.064 122.376 121.223 0.149 0.000 2.452 244 L HA 0.289 4.628 4.340 -0.001 0.000 0.267 244 L C -0.473 176.545 176.870 0.246 0.000 1.188 244 L CA -0.045 54.898 54.840 0.171 0.000 0.821 244 L CB 0.033 42.168 42.059 0.125 0.000 1.102 244 L HN 0.171 nan 8.230 nan 0.000 0.470 245 Y N 2.277 122.655 120.300 0.131 0.000 2.354 245 Y HA 0.387 4.936 4.550 -0.001 0.000 0.330 245 Y C -0.887 175.135 175.900 0.202 0.000 1.011 245 Y CA -0.961 57.234 58.100 0.159 0.000 1.099 245 Y CB 1.465 40.001 38.460 0.127 0.000 1.179 245 Y HN 0.444 nan 8.280 nan 0.000 0.442 246 F N 5.761 125.653 119.950 -0.097 0.000 2.404 246 F HA 0.535 5.061 4.527 -0.001 0.000 0.345 246 F C -0.430 175.398 175.800 0.048 0.000 1.110 246 F CA 0.116 58.108 58.000 -0.013 0.000 1.130 246 F CB 0.748 39.706 39.000 -0.069 0.000 1.129 246 F HN 0.602 nan 8.300 nan 0.000 0.500 247 Q N 0.000 119.506 119.800 -0.490 0.000 2.315 247 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 247 Q CA 0.000 55.603 55.803 -0.333 0.000 1.022 247 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 247 Q HN 0.000 nan 8.270 nan 0.000 0.481