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 3mln_1_A 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 HNNSKH 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 3.967 3.960 0.012 0.000 0.244 35 G C 0.000 174.904 174.900 0.007 0.000 0.946 35 G CA 0.000 45.101 45.100 0.002 0.000 0.502 36 V N 3.378 123.296 119.914 0.006 0.000 2.406 36 V HA 0.587 4.714 4.120 0.012 0.000 0.272 36 V C 0.283 176.385 176.094 0.014 0.000 1.043 36 V CA -0.430 61.878 62.300 0.012 0.000 0.915 36 V CB 1.116 32.943 31.823 0.006 0.000 0.988 36 V HN 0.254 nan 8.190 nan 0.000 0.466 37 L N 3.883 125.118 121.223 0.020 0.000 2.375 37 L HA 0.501 4.848 4.340 0.012 0.000 0.268 37 L C 0.394 177.279 176.870 0.025 0.000 1.058 37 L CA -0.837 54.012 54.840 0.016 0.000 0.803 37 L CB 1.371 43.434 42.059 0.005 0.000 1.212 37 L HN 0.817 nan 8.230 nan 0.000 0.451 38 D N 0.496 120.909 120.400 0.021 0.000 2.357 38 D HA 0.222 4.869 4.640 0.012 0.000 0.242 38 D C 0.858 177.177 176.300 0.033 0.000 1.153 38 D CA -0.070 53.948 54.000 0.030 0.000 0.918 38 D CB 1.245 42.060 40.800 0.024 0.000 1.181 38 D HN 0.571 nan 8.370 nan 0.000 0.435 39 A N 1.921 124.771 122.820 0.050 0.000 1.933 39 A HA -0.248 4.079 4.320 0.012 0.000 0.218 39 A C 1.842 179.442 177.584 0.027 0.000 1.175 39 A CA 1.469 53.540 52.037 0.056 0.000 0.628 39 A CB -0.858 18.195 19.000 0.087 0.000 0.814 39 A HN 0.653 nan 8.150 nan 0.000 0.444 40 N N -0.110 118.602 118.700 0.020 0.000 2.142 40 N HA -0.090 4.657 4.740 0.012 0.000 0.186 40 N C 1.705 177.215 175.510 0.000 0.000 1.023 40 N CA 1.949 55.004 53.050 0.009 0.000 0.852 40 N CB -0.908 37.583 38.487 0.006 0.000 0.998 40 N HN 0.485 nan 8.380 nan 0.000 0.424 41 T N 0.639 115.193 114.554 -0.000 0.000 2.652 41 T HA -0.111 4.246 4.350 0.012 0.000 0.267 41 T C 1.978 176.665 174.700 -0.021 0.000 1.039 41 T CA 1.561 63.657 62.100 -0.007 0.000 1.153 41 T CB -0.581 68.284 68.868 -0.004 0.000 0.863 41 T HN 0.349 nan 8.240 nan 0.000 0.428 42 A N 1.449 124.250 122.820 -0.032 0.000 1.978 42 A HA 0.142 4.469 4.320 0.012 0.000 0.220 42 A C 2.612 180.148 177.584 -0.080 0.000 1.170 42 A CA 1.791 53.784 52.037 -0.073 0.000 0.636 42 A CB -1.032 17.901 19.000 -0.111 0.000 0.810 42 A HN 0.527 nan 8.150 nan 0.000 0.448 43 A N -1.113 121.680 122.820 -0.046 0.000 2.015 43 A HA -0.182 4.145 4.320 0.012 0.000 0.219 43 A C 2.086 179.659 177.584 -0.018 0.000 1.163 43 A CA 1.518 53.539 52.037 -0.027 0.000 0.646 43 A CB -0.487 18.515 19.000 0.004 0.000 0.806 43 A HN 0.647 nan 8.150 nan 0.000 0.448 44 Q N -0.220 119.570 119.800 -0.017 0.000 2.170 44 Q HA -0.110 4.237 4.340 0.012 0.000 0.203 44 Q C 1.211 177.201 176.000 -0.016 0.000 0.976 44 Q CA 1.572 57.368 55.803 -0.011 0.000 0.858 44 Q CB -0.034 28.698 28.738 -0.009 0.000 0.907 44 Q HN 0.605 nan 8.270 nan 0.000 0.433 45 S N -1.439 114.243 115.700 -0.030 0.000 2.577 45 S HA 0.227 4.704 4.470 0.012 0.000 0.219 45 S C 0.747 175.323 174.600 -0.040 0.000 0.962 45 S CA 0.457 58.638 58.200 -0.033 0.000 0.921 45 S CB 1.022 64.197 63.200 -0.041 0.000 0.789 45 S HN 0.629 nan 8.310 nan 0.000 0.497 46 G N 1.097 109.874 108.800 -0.039 0.000 2.141 46 G HA2 -0.236 3.731 3.960 0.012 0.000 0.242 46 G HA3 -0.236 3.731 3.960 0.012 0.000 0.242 46 G C 0.015 174.874 174.900 -0.068 0.000 0.982 46 G CA -0.045 45.036 45.100 -0.032 0.000 0.662 46 G HN 0.425 nan 8.290 nan 0.000 0.527 47 V N 0.603 120.433 119.914 -0.140 0.000 2.383 47 V HA 0.831 4.958 4.120 0.012 0.000 0.275 47 V C 0.856 176.767 176.094 -0.305 0.000 1.036 47 V CA 0.618 62.727 62.300 -0.318 0.000 0.889 47 V CB 0.889 32.431 31.823 -0.468 0.000 0.985 47 V HN 1.514 nan 8.190 nan 0.000 0.459 48 G N 3.647 112.312 108.800 -0.225 0.000 2.322 48 G HA2 0.382 4.349 3.960 0.012 0.000 0.295 48 G HA3 0.382 4.349 3.960 0.012 0.000 0.295 48 G C -1.601 173.484 174.900 0.308 0.000 1.369 48 G CA -1.092 44.057 45.100 0.083 0.000 0.821 48 G HN 0.557 nan 8.290 nan 0.000 0.536 49 L N 0.612 122.026 121.223 0.318 0.000 2.349 49 L HA 0.544 4.891 4.340 0.012 0.000 0.275 49 L C 1.401 178.408 176.870 0.229 0.000 1.115 49 L CA 0.045 55.061 54.840 0.293 0.000 0.820 49 L CB 1.528 43.760 42.059 0.289 0.000 1.135 49 L HN 0.855 nan 8.230 nan 0.000 0.445 50 A N 3.850 126.803 122.820 0.222 0.000 2.026 50 A HA 0.248 4.575 4.320 0.012 0.000 0.201 50 A C 0.609 178.296 177.584 0.172 0.000 1.318 50 A CA 0.108 52.250 52.037 0.175 0.000 0.857 50 A CB 0.410 19.502 19.000 0.153 0.000 0.939 50 A HN 0.817 nan 8.150 nan 0.000 0.476 51 R N -1.883 118.750 120.500 0.222 0.000 2.734 51 R HA 0.791 5.138 4.340 0.012 0.000 0.271 51 R C -1.079 175.397 176.300 0.293 0.000 1.021 51 R CA -0.201 56.032 56.100 0.221 0.000 0.893 51 R CB 1.181 31.588 30.300 0.177 0.000 1.244 51 R HN 0.340 nan 8.270 nan 0.000 0.464 52 A N 0.971 123.942 122.820 0.252 0.000 2.384 52 A HA 0.552 4.879 4.320 0.012 0.000 0.312 52 A C -1.554 176.196 177.584 0.277 0.000 1.113 52 A CA -0.728 51.465 52.037 0.258 0.000 0.779 52 A CB 1.531 20.622 19.000 0.151 0.000 1.307 52 A HN 0.777 nan 8.150 nan 0.000 0.436 53 H N 1.058 120.254 119.070 0.209 0.000 2.538 53 H HA 0.488 5.052 4.556 0.012 0.000 0.353 53 H C -1.709 173.704 175.328 0.142 0.000 1.109 53 H CA -0.596 55.580 56.048 0.214 0.000 1.192 53 H CB 1.073 31.006 29.762 0.285 0.000 1.555 53 H HN 0.493 nan 8.280 nan 0.000 0.518 54 F N 4.400 124.096 119.950 -0.424 0.000 2.494 54 F HA 0.048 4.582 4.527 0.012 0.000 0.351 54 F C 1.676 177.324 175.800 -0.253 0.000 1.205 54 F CA -0.238 57.637 58.000 -0.208 0.000 1.125 54 F CB 0.707 39.608 39.000 -0.165 0.000 1.268 54 F HN 0.591 nan 8.300 nan 0.000 0.593 55 E N 1.931 122.250 120.200 0.199 0.000 2.106 55 E HA -0.125 4.232 4.350 0.012 0.000 0.192 55 E C 0.647 177.356 176.600 0.181 0.000 0.984 55 E CA 1.032 57.581 56.400 0.248 0.000 0.806 55 E CB 0.154 29.945 29.700 0.152 0.000 0.750 55 E HN 0.413 nan 8.360 nan 0.000 0.458 56 K N 1.264 121.804 120.400 0.233 0.000 2.507 56 K HA 0.119 4.446 4.320 0.012 0.000 0.252 56 K C -0.532 176.269 176.600 0.334 0.000 0.943 56 K CA -0.410 56.018 56.287 0.234 0.000 0.808 56 K CB 1.332 33.963 32.500 0.218 0.000 1.142 56 K HN -0.164 nan 8.250 nan 0.000 0.426 57 Q N 3.776 123.695 119.800 0.197 0.000 2.392 57 Q HA 0.170 4.517 4.340 0.012 0.000 0.262 57 Q C -2.104 173.969 176.000 0.122 0.000 1.003 57 Q CA -1.461 54.388 55.803 0.076 0.000 0.888 57 Q CB 0.589 29.288 28.738 -0.066 0.000 1.260 57 Q HN 0.499 nan 8.270 nan 0.000 0.435 58 P HA 0.040 nan 4.420 nan 0.000 0.269 58 P C -2.462 174.840 177.300 0.003 0.000 1.217 58 P CA -0.896 62.302 63.100 0.163 0.000 0.783 58 P CB -0.537 31.198 31.700 0.058 0.000 0.898 59 P HA -0.011 nan 4.420 nan 0.000 0.268 59 P C 1.025 178.276 177.300 -0.082 0.000 1.205 59 P CA 0.156 63.230 63.100 -0.042 0.000 0.771 59 P CB 0.240 31.920 31.700 -0.034 0.000 0.858 60 S N 1.222 116.898 115.700 -0.040 0.000 2.453 60 S HA -0.073 4.405 4.470 0.012 0.000 0.231 60 S C 0.808 175.408 174.600 -0.000 0.000 1.005 60 S CA 0.298 58.481 58.200 -0.029 0.000 0.949 60 S CB -0.389 62.811 63.200 -0.000 0.000 0.774 60 S HN 0.628 nan 8.310 nan 0.000 0.510 61 N N 0.254 118.954 118.700 0.000 0.000 2.352 61 N HA 0.474 5.221 4.740 0.012 0.000 0.291 61 N C -2.154 173.300 175.510 -0.094 0.000 1.040 61 N CA -0.514 52.538 53.050 0.004 0.000 0.864 61 N CB 1.913 40.466 38.487 0.109 0.000 1.440 61 N HN 0.250 nan 8.380 nan 0.000 0.483 62 L N 3.231 124.263 121.223 -0.319 0.000 2.439 62 L HA 0.475 4.822 4.340 0.012 0.000 0.270 62 L C -0.404 175.926 176.870 -0.901 0.000 0.972 62 L CA -0.578 54.004 54.840 -0.430 0.000 0.836 62 L CB 1.503 43.322 42.059 -0.400 0.000 1.255 62 L HN 0.523 nan 8.230 nan 0.000 0.404 63 R N 3.486 123.597 120.500 -0.647 0.000 2.370 63 R HA 0.145 4.492 4.340 0.012 0.000 0.309 63 R C 1.135 177.229 176.300 -0.343 0.000 1.059 63 R CA 0.328 56.082 56.100 -0.576 0.000 0.981 63 R CB 0.731 30.940 30.300 -0.151 0.000 0.972 63 R HN 0.845 nan 8.270 nan 0.000 0.437 64 K N 2.022 122.228 120.400 -0.324 0.000 2.280 64 K HA -0.111 4.216 4.320 0.012 0.000 0.202 64 K C 1.133 177.657 176.600 -0.127 0.000 1.047 64 K CA 1.792 57.965 56.287 -0.190 0.000 0.942 64 K CB 0.112 32.531 32.500 -0.135 0.000 0.739 64 K HN 0.561 nan 8.250 nan 0.000 0.457 65 S N -0.057 115.578 115.700 -0.110 0.000 2.515 65 S HA -0.018 4.459 4.470 0.012 0.000 0.231 65 S C 0.143 174.669 174.600 -0.123 0.000 0.987 65 S CA -0.070 58.075 58.200 -0.091 0.000 0.936 65 S CB -0.421 62.754 63.200 -0.042 0.000 0.766 65 S HN 0.263 nan 8.310 nan 0.000 0.528 66 N N 0.957 119.595 118.700 -0.104 0.000 2.443 66 N HA 0.536 5.283 4.740 0.012 0.000 0.295 66 N C -0.929 174.556 175.510 -0.042 0.000 1.076 66 N CA -0.773 52.257 53.050 -0.032 0.000 0.919 66 N CB 0.457 38.974 38.487 0.049 0.000 1.176 66 N HN 0.107 nan 8.380 nan 0.000 0.487 67 F N 1.546 121.615 119.950 0.197 0.000 2.459 67 F HA 0.288 4.821 4.527 0.010 0.000 0.346 67 F C 0.666 176.686 175.800 0.366 0.000 1.128 67 F CA -0.121 58.038 58.000 0.266 0.000 1.268 67 F CB 0.231 39.357 39.000 0.209 0.000 1.161 67 F HN 0.380 nan 8.300 nan 0.000 0.583 68 F N 0.724 120.913 119.950 0.398 0.000 2.640 68 F HA 0.677 5.210 4.527 0.010 0.000 0.324 68 F C -0.959 175.043 175.800 0.336 0.000 1.077 68 F CA -1.124 57.042 58.000 0.276 0.000 0.965 68 F CB 1.438 40.527 39.000 0.148 0.000 1.351 68 F HN 0.560 nan 8.300 nan 0.000 0.487 69 H N -0.309 118.898 119.070 0.228 0.000 2.949 69 H HA 0.767 5.329 4.556 0.011 0.000 0.356 69 H C -1.961 173.515 175.328 0.248 0.000 1.212 69 H CA -1.098 54.886 56.048 -0.108 0.000 1.136 69 H CB 2.389 31.865 29.762 -0.476 0.000 1.869 69 H HN 0.957 nan 8.280 nan 0.000 0.556 70 F N -1.084 118.975 119.950 0.181 0.000 2.668 70 F HA 0.637 5.171 4.527 0.011 0.000 0.309 70 F C -2.144 173.799 175.800 0.239 0.000 1.117 70 F CA -1.104 57.054 58.000 0.263 0.000 0.951 70 F CB 1.253 40.488 39.000 0.392 0.000 1.323 70 F HN 0.340 nan 8.300 nan 0.000 0.451 71 V N 2.959 123.118 119.914 0.409 0.000 2.604 71 V HA 0.614 4.741 4.120 0.012 0.000 0.305 71 V C -0.457 175.807 176.094 0.283 0.000 1.043 71 V CA -0.713 61.731 62.300 0.241 0.000 0.888 71 V CB 1.712 33.618 31.823 0.138 0.000 0.995 71 V HN 0.769 nan 8.190 nan 0.000 0.429 72 L N 3.284 124.657 121.223 0.250 0.000 2.341 72 L HA 0.953 5.300 4.340 0.012 0.000 0.267 72 L C 0.057 177.101 176.870 0.291 0.000 1.009 72 L CA -0.679 54.272 54.840 0.185 0.000 0.819 72 L CB 2.100 44.238 42.059 0.133 0.000 1.323 72 L HN 0.745 nan 8.230 nan 0.000 0.425 73 A N 2.566 125.571 122.820 0.308 0.000 2.356 73 A HA 0.907 5.235 4.320 0.012 0.000 0.323 73 A C -1.035 176.593 177.584 0.074 0.000 1.119 73 A CA -0.544 51.613 52.037 0.200 0.000 0.790 73 A CB 1.375 20.568 19.000 0.323 0.000 1.273 73 A HN 0.617 nan 8.150 nan 0.000 0.452 74 L N 0.815 121.934 121.223 -0.174 0.000 2.346 74 L HA 0.627 4.974 4.340 0.012 0.000 0.274 74 L C -1.429 175.207 176.870 -0.390 0.000 1.007 74 L CA -0.559 54.213 54.840 -0.113 0.000 0.818 74 L CB 1.717 43.731 42.059 -0.075 0.000 1.284 74 L HN 0.758 nan 8.230 nan 0.000 0.424 75 Y N -0.187 120.172 120.300 0.099 0.000 2.512 75 Y HA 0.338 4.895 4.550 0.012 0.000 0.348 75 Y C -0.157 175.825 175.900 0.135 0.000 0.990 75 Y CA -1.105 57.052 58.100 0.095 0.000 1.033 75 Y CB 1.882 40.395 38.460 0.087 0.000 1.259 75 Y HN 0.646 nan 8.280 nan 0.000 0.461 76 D N 0.042 120.627 120.400 0.309 0.000 2.539 76 D HA 0.285 4.932 4.640 0.012 0.000 0.276 76 D C 0.627 177.069 176.300 0.237 0.000 1.206 76 D CA -0.615 53.579 54.000 0.324 0.000 1.081 76 D CB 0.687 41.763 40.800 0.460 0.000 1.142 76 D HN 0.494 nan 8.370 nan 0.000 0.595 77 R N -1.159 119.452 120.500 0.186 0.000 2.235 77 R HA -0.034 4.313 4.340 0.012 0.000 0.213 77 R C 1.435 177.795 176.300 0.100 0.000 1.059 77 R CA 0.874 57.047 56.100 0.121 0.000 0.997 77 R CB -0.142 30.207 30.300 0.081 0.000 0.884 77 R HN 0.537 nan 8.270 nan 0.000 0.462 78 Q N -0.286 119.582 119.800 0.113 0.000 2.320 78 Q HA 0.125 4.472 4.340 0.012 0.000 0.201 78 Q C 0.545 176.605 176.000 0.101 0.000 0.910 78 Q CA 0.340 56.198 55.803 0.091 0.000 0.946 78 Q CB 1.044 29.832 28.738 0.084 0.000 1.062 78 Q HN 0.477 nan 8.270 nan 0.000 0.503 79 G N 1.194 110.073 108.800 0.132 0.000 2.160 79 G HA2 -0.225 3.742 3.960 0.012 0.000 0.251 79 G HA3 -0.225 3.742 3.960 0.012 0.000 0.251 79 G C -0.087 174.945 174.900 0.220 0.000 1.008 79 G CA -0.019 45.160 45.100 0.132 0.000 0.724 79 G HN 0.184 nan 8.290 nan 0.000 0.514 80 Q N 0.213 120.160 119.800 0.245 0.000 2.235 80 Q HA 0.472 4.819 4.340 0.012 0.000 0.256 80 Q C -2.204 173.919 176.000 0.205 0.000 0.951 80 Q CA -2.144 53.788 55.803 0.215 0.000 0.890 80 Q CB 1.894 30.720 28.738 0.145 0.000 1.279 80 Q HN 0.291 nan 8.270 nan 0.000 0.444 81 P HA 0.075 nan 4.420 nan 0.000 0.269 81 P C -0.563 176.702 177.300 -0.059 0.000 1.209 81 P CA -0.091 62.841 63.100 -0.280 0.000 0.776 81 P CB 0.700 32.122 31.700 -0.463 0.000 0.876 82 V N 2.586 122.427 119.914 -0.121 0.000 2.448 82 V HA 0.252 4.380 4.120 0.012 0.000 0.295 82 V C 0.547 176.497 176.094 -0.240 0.000 1.025 82 V CA -0.687 61.489 62.300 -0.206 0.000 0.859 82 V CB 1.307 32.874 31.823 -0.428 0.000 0.988 82 V HN 0.559 nan 8.190 nan 0.000 0.431 83 E N 3.373 123.308 120.200 -0.442 0.000 2.331 83 E HA 0.457 4.814 4.350 0.012 0.000 0.272 83 E C -1.274 175.002 176.600 -0.540 0.000 1.036 83 E CA -0.583 55.323 56.400 -0.823 0.000 0.864 83 E CB 1.014 30.218 29.700 -0.828 0.000 1.035 83 E HN 0.540 nan 8.360 nan 0.000 0.408 84 I N 4.036 124.296 120.570 -0.517 0.000 2.354 84 I HA 0.138 4.315 4.170 0.012 0.000 0.292 84 I C 0.688 176.612 176.117 -0.322 0.000 0.989 84 I CA 0.072 61.150 61.300 -0.370 0.000 1.188 84 I CB 1.672 39.468 38.000 -0.341 0.000 1.342 84 I HN 0.649 nan 8.210 nan 0.000 0.457 85 E N 3.853 123.903 120.200 -0.249 0.000 2.244 85 E HA 0.227 4.585 4.350 0.012 0.000 0.196 85 E C 0.124 176.626 176.600 -0.164 0.000 0.939 85 E CA 0.291 56.573 56.400 -0.198 0.000 0.884 85 E CB 0.532 30.137 29.700 -0.159 0.000 0.850 85 E HN 0.398 nan 8.360 nan 0.000 0.481 86 R N 0.170 120.576 120.500 -0.157 0.000 2.725 86 R HA 0.382 4.729 4.340 0.012 0.000 0.277 86 R C -0.944 175.265 176.300 -0.152 0.000 0.987 86 R CA -0.366 55.653 56.100 -0.135 0.000 0.901 86 R CB 2.084 32.324 30.300 -0.100 0.000 1.207 86 R HN 0.026 nan 8.270 nan 0.000 0.463 87 T N -1.317 113.150 114.554 -0.145 0.000 2.903 87 T HA 0.908 5.265 4.350 0.012 0.000 0.299 87 T C -1.243 173.409 174.700 -0.081 0.000 1.093 87 T CA -0.807 61.201 62.100 -0.153 0.000 1.002 87 T CB 2.098 70.820 68.868 -0.244 0.000 1.127 87 T HN 0.651 nan 8.240 nan 0.000 0.488 88 A N 2.103 124.908 122.820 -0.025 0.000 2.513 88 A HA 0.618 4.946 4.320 0.012 0.000 0.296 88 A C -0.989 176.668 177.584 0.121 0.000 1.052 88 A CA -0.949 51.104 52.037 0.027 0.000 0.714 88 A CB 0.925 19.901 19.000 -0.039 0.000 1.279 88 A HN 1.194 nan 8.150 nan 0.000 0.397 89 F N 3.241 123.194 119.950 0.005 0.000 2.529 89 F HA 0.420 4.955 4.527 0.013 0.000 0.365 89 F C 0.449 176.080 175.800 -0.280 0.000 1.102 89 F CA 0.612 58.511 58.000 -0.169 0.000 1.271 89 F CB 0.952 39.849 39.000 -0.171 0.000 1.120 89 F HN 0.248 nan 8.300 nan 0.000 0.579 90 V N 4.410 123.586 119.914 -1.231 0.000 3.013 90 V HA 0.504 4.631 4.120 0.012 0.000 0.238 90 V C 0.976 176.309 176.094 -1.269 0.000 1.161 90 V CA 0.594 62.271 62.300 -1.039 0.000 1.170 90 V CB -0.026 31.215 31.823 -0.971 0.000 0.917 90 V HN 1.114 nan 8.190 nan 0.000 0.478 91 G N -1.046 106.797 108.800 -1.594 0.000 2.342 91 G HA2 0.472 4.439 3.960 0.012 0.000 0.297 91 G HA3 0.472 4.439 3.960 0.012 0.000 0.297 91 G C -1.819 172.579 174.900 -0.836 0.000 1.313 91 G CA -0.712 43.749 45.100 -1.065 0.000 0.830 91 G HN -0.041 nan 8.290 nan 0.000 0.506 92 F N -0.384 119.542 119.950 -0.041 0.000 2.403 92 F HA 0.543 5.077 4.527 0.012 0.000 0.326 92 F C 0.874 176.715 175.800 0.068 0.000 1.081 92 F CA -0.807 57.229 58.000 0.061 0.000 1.041 92 F CB 1.969 41.032 39.000 0.106 0.000 1.234 92 F HN 0.152 nan 8.300 nan 0.000 0.503 93 V N 2.461 122.548 119.914 0.289 0.000 2.387 93 V HA 0.232 4.359 4.120 0.012 0.000 0.260 93 V C -0.265 175.924 176.094 0.158 0.000 1.054 93 V CA 0.051 62.468 62.300 0.194 0.000 0.967 93 V CB -0.637 31.289 31.823 0.171 0.000 1.036 93 V HN 0.841 nan 8.190 nan 0.000 0.481 94 E N 4.287 124.562 120.200 0.125 0.000 2.409 94 E HA 0.488 4.846 4.350 0.012 0.000 0.280 94 E C -0.474 176.168 176.600 0.070 0.000 1.079 94 E CA -1.107 55.350 56.400 0.095 0.000 0.840 94 E CB 1.502 31.269 29.700 0.110 0.000 1.309 94 E HN 0.257 nan 8.360 nan 0.000 0.447 95 K N 0.298 120.729 120.400 0.052 0.000 1.692 95 K HA -0.396 3.931 4.320 0.012 0.000 0.132 95 K C 1.192 177.810 176.600 0.031 0.000 1.028 95 K CA 2.057 58.368 56.287 0.039 0.000 0.304 95 K CB -1.128 31.398 32.500 0.043 0.000 0.686 95 K HN 0.814 nan 8.250 nan 0.000 0.815 96 E N 1.405 121.623 120.200 0.030 0.000 2.418 96 E HA -0.079 4.278 4.350 0.012 0.000 0.197 96 E C 0.928 177.538 176.600 0.016 0.000 1.026 96 E CA 0.827 57.239 56.400 0.020 0.000 0.862 96 E CB 0.263 29.975 29.700 0.020 0.000 0.799 96 E HN 0.191 nan 8.360 nan 0.000 0.518 97 K N 0.979 121.396 120.400 0.028 0.000 2.374 97 K HA 0.125 4.452 4.320 0.012 0.000 0.196 97 K C -0.025 176.575 176.600 0.000 0.000 1.023 97 K CA 0.138 56.438 56.287 0.022 0.000 1.103 97 K CB 0.372 32.908 32.500 0.060 0.000 0.848 97 K HN 0.207 nan 8.250 nan 0.000 0.528 98 E N 1.067 121.270 120.200 0.004 0.000 2.392 98 E HA 0.186 4.543 4.350 0.012 0.000 0.259 98 E C -0.182 176.391 176.600 -0.045 0.000 1.108 98 E CA -0.150 56.243 56.400 -0.012 0.000 0.916 98 E CB 0.787 30.490 29.700 0.005 0.000 0.989 98 E HN 0.056 nan 8.360 nan 0.000 0.432 99 A N 2.365 125.147 122.820 -0.062 0.000 2.450 99 A HA 0.091 4.419 4.320 0.012 0.000 0.255 99 A C 0.184 177.744 177.584 -0.039 0.000 1.096 99 A CA -0.010 51.986 52.037 -0.069 0.000 0.778 99 A CB -0.600 18.353 19.000 -0.077 0.000 1.031 99 A HN 0.842 nan 8.150 nan 0.000 0.494 100 N N 1.528 120.207 118.700 -0.035 0.000 2.716 100 N HA -0.204 4.544 4.740 0.012 0.000 0.250 100 N C 0.296 175.798 175.510 -0.014 0.000 1.033 100 N CA 0.631 53.668 53.050 -0.022 0.000 0.727 100 N CB -1.359 37.117 38.487 -0.020 0.000 0.950 100 N HN 0.859 nan 8.380 nan 0.000 0.541 101 S N -2.409 113.284 115.700 -0.012 0.000 3.521 101 S HA -0.253 4.224 4.470 0.012 0.000 0.328 101 S C 0.336 174.937 174.600 0.001 0.000 1.165 101 S CA 1.369 59.567 58.200 -0.003 0.000 0.941 101 S CB -0.852 62.347 63.200 -0.002 0.000 0.951 101 S HN 0.659 nan 8.310 nan 0.000 0.539 102 E N 0.925 121.124 120.200 -0.002 0.000 2.391 102 E HA 0.221 4.579 4.350 0.012 0.000 0.255 102 E C 0.679 177.287 176.600 0.013 0.000 1.187 102 E CA -0.213 56.189 56.400 0.003 0.000 0.941 102 E CB 0.322 30.020 29.700 -0.002 0.000 1.010 102 E HN 0.076 nan 8.360 nan 0.000 0.458 103 K N 1.300 121.711 120.400 0.018 0.000 3.084 103 K HA 0.072 4.400 4.320 0.012 0.000 0.210 103 K C 0.720 177.343 176.600 0.039 0.000 1.137 103 K CA 0.125 56.429 56.287 0.029 0.000 1.010 103 K CB 0.735 33.252 32.500 0.028 0.000 0.806 103 K HN 0.620 nan 8.250 nan 0.000 0.460 104 T N -1.585 112.990 114.554 0.035 0.000 2.904 104 T HA -0.092 4.265 4.350 0.012 0.000 0.267 104 T C 0.840 175.580 174.700 0.068 0.000 1.059 104 T CA 0.416 62.540 62.100 0.040 0.000 1.137 104 T CB -0.217 68.664 68.868 0.021 0.000 0.879 104 T HN 0.276 nan 8.240 nan 0.000 0.467 105 N N 2.548 121.286 118.700 0.063 0.000 2.727 105 N HA -0.152 4.595 4.740 0.012 0.000 0.249 105 N C -0.827 174.717 175.510 0.057 0.000 1.048 105 N CA 1.008 54.091 53.050 0.055 0.000 0.714 105 N CB -1.645 36.873 38.487 0.050 0.000 0.959 105 N HN 0.731 nan 8.380 nan 0.000 0.544 106 N N 0.550 119.294 118.700 0.074 0.000 2.549 106 N HA 0.610 5.357 4.740 0.012 0.000 0.281 106 N C -0.320 175.265 175.510 0.124 0.000 1.084 106 N CA 0.587 53.684 53.050 0.079 0.000 0.862 106 N CB 1.135 39.639 38.487 0.027 0.000 1.333 106 N HN 0.451 nan 8.380 nan 0.000 0.523 107 G N 1.733 110.653 108.800 0.200 0.000 2.312 107 G HA2 0.183 4.151 3.960 0.012 0.000 0.347 107 G HA3 0.183 4.151 3.960 0.012 0.000 0.347 107 G C -1.662 173.435 174.900 0.327 0.000 1.564 107 G CA -0.918 44.333 45.100 0.252 0.000 0.981 107 G HN 0.427 nan 8.290 nan 0.000 0.678 108 I N 1.244 121.994 120.570 0.300 0.000 2.433 108 I HA 0.386 4.563 4.170 0.012 0.000 0.292 108 I C 0.147 176.245 176.117 -0.032 0.000 1.001 108 I CA -0.855 60.503 61.300 0.098 0.000 1.119 108 I CB 2.195 40.243 38.000 0.080 0.000 1.289 108 I HN 0.704 nan 8.210 nan 0.000 0.438 109 H N 6.346 125.154 119.070 -0.437 0.000 2.519 109 H HA 0.453 5.016 4.556 0.012 0.000 0.316 109 H C -1.603 173.308 175.328 -0.695 0.000 1.065 109 H CA -0.461 55.233 56.048 -0.591 0.000 1.264 109 H CB 0.893 30.372 29.762 -0.471 0.000 1.413 109 H HN 0.472 nan 8.280 nan 0.000 0.465 110 Y N 2.919 123.126 120.300 -0.155 0.000 2.598 110 Y HA 0.445 5.002 4.550 0.011 0.000 0.340 110 Y C 0.074 175.872 175.900 -0.171 0.000 1.038 110 Y CA -1.094 56.912 58.100 -0.158 0.000 1.100 110 Y CB 1.649 40.192 38.460 0.138 0.000 1.281 110 Y HN 0.475 nan 8.280 nan 0.000 0.488 111 R N 1.685 122.178 120.500 -0.012 0.000 2.599 111 R HA 0.700 5.047 4.340 0.012 0.000 0.295 111 R C -1.676 174.613 176.300 -0.018 0.000 0.963 111 R CA -0.753 55.340 56.100 -0.010 0.000 0.883 111 R CB 1.552 31.802 30.300 -0.083 0.000 1.171 111 R HN 0.595 nan 8.270 nan 0.000 0.450 112 L N 2.008 123.219 121.223 -0.020 0.000 2.342 112 L HA 0.471 4.819 4.340 0.012 0.000 0.271 112 L C -0.347 176.481 176.870 -0.069 0.000 1.008 112 L CA -0.882 53.897 54.840 -0.102 0.000 0.818 112 L CB 2.057 44.000 42.059 -0.193 0.000 1.296 112 L HN 0.469 nan 8.230 nan 0.000 0.427 113 Q N 3.049 122.790 119.800 -0.100 0.000 2.314 113 Q HA 0.614 4.961 4.340 0.012 0.000 0.259 113 Q C -1.703 174.226 176.000 -0.119 0.000 0.951 113 Q CA -0.519 55.238 55.803 -0.077 0.000 0.909 113 Q CB 1.407 30.102 28.738 -0.073 0.000 1.236 113 Q HN 0.580 nan 8.270 nan 0.000 0.444 114 L N 4.298 125.469 121.223 -0.087 0.000 2.329 114 L HA 0.520 4.867 4.340 0.012 0.000 0.279 114 L C -0.942 175.837 176.870 -0.152 0.000 1.014 114 L CA -1.172 53.555 54.840 -0.187 0.000 0.814 114 L CB 1.681 43.605 42.059 -0.226 0.000 1.257 114 L HN 0.584 nan 8.230 nan 0.000 0.424 115 L N 3.300 124.368 121.223 -0.258 0.000 2.316 115 L HA 0.467 4.814 4.340 0.012 0.000 0.280 115 L C -0.943 175.815 176.870 -0.187 0.000 1.006 115 L CA -0.003 54.751 54.840 -0.143 0.000 0.836 115 L CB 0.676 42.647 42.059 -0.146 0.000 1.221 115 L HN 0.255 nan 8.230 nan 0.000 0.418 116 Y N 2.530 122.819 120.300 -0.019 0.000 2.316 116 Y HA 0.211 4.769 4.550 0.012 0.000 0.324 116 Y C 1.872 177.787 175.900 0.025 0.000 1.267 116 Y CA 0.238 58.346 58.100 0.013 0.000 1.311 116 Y CB 1.401 39.873 38.460 0.019 0.000 1.267 116 Y HN 0.691 nan 8.280 nan 0.000 0.516 117 S N 0.944 116.762 115.700 0.197 0.000 2.420 117 S HA -0.220 4.257 4.470 0.012 0.000 0.237 117 S C 1.501 176.166 174.600 0.108 0.000 1.023 117 S CA 1.601 59.880 58.200 0.131 0.000 0.991 117 S CB -0.413 62.857 63.200 0.116 0.000 0.792 117 S HN 0.796 nan 8.310 nan 0.000 0.488 118 N N 0.708 119.481 118.700 0.122 0.000 2.461 118 N HA 0.137 4.885 4.740 0.012 0.000 0.188 118 N C 1.008 176.557 175.510 0.066 0.000 1.134 118 N CA 0.941 54.036 53.050 0.076 0.000 0.878 118 N CB -0.432 38.086 38.487 0.052 0.000 0.972 118 N HN 0.384 nan 8.380 nan 0.000 0.456 119 G N -0.416 108.435 108.800 0.085 0.000 2.175 119 G HA2 -0.215 3.752 3.960 0.012 0.000 0.244 119 G HA3 -0.215 3.752 3.960 0.012 0.000 0.244 119 G C -0.207 174.734 174.900 0.068 0.000 0.982 119 G CA 0.061 45.198 45.100 0.061 0.000 0.641 119 G HN 0.293 nan 8.290 nan 0.000 0.527 120 I N 1.279 121.906 120.570 0.095 0.000 2.529 120 I HA 0.305 4.482 4.170 0.012 0.000 0.284 120 I C 1.043 177.257 176.117 0.161 0.000 1.082 120 I CA 0.066 61.416 61.300 0.083 0.000 1.406 120 I CB 0.823 38.828 38.000 0.009 0.000 1.405 120 I HN 0.118 nan 8.210 nan 0.000 0.548 121 R N 3.699 124.260 120.500 0.102 0.000 2.460 121 R HA 0.563 4.910 4.340 0.012 0.000 0.303 121 R C -0.158 176.207 176.300 0.107 0.000 0.968 121 R CA -0.448 55.713 56.100 0.101 0.000 0.889 121 R CB 1.955 32.276 30.300 0.036 0.000 1.123 121 R HN 0.795 nan 8.270 nan 0.000 0.455 122 T N -1.519 113.120 114.554 0.141 0.000 2.883 122 T HA 0.362 4.719 4.350 0.012 0.000 0.296 122 T C -0.528 174.220 174.700 0.079 0.000 1.117 122 T CA -1.012 61.161 62.100 0.122 0.000 1.006 122 T CB 2.020 71.007 68.868 0.198 0.000 1.191 122 T HN 0.400 nan 8.240 nan 0.000 0.508 123 E N 0.992 121.230 120.200 0.064 0.000 2.134 123 E HA 0.360 4.718 4.350 0.012 0.000 0.278 123 E C -1.048 175.603 176.600 0.085 0.000 0.959 123 E CA -0.569 55.861 56.400 0.050 0.000 0.783 123 E CB 1.579 31.298 29.700 0.032 0.000 1.095 123 E HN 0.521 nan 8.360 nan 0.000 0.399 124 Q N 3.390 123.249 119.800 0.097 0.000 2.325 124 Q HA 0.149 4.496 4.340 0.012 0.000 0.270 124 Q C -1.217 174.898 176.000 0.191 0.000 1.020 124 Q CA -0.578 55.320 55.803 0.159 0.000 0.785 124 Q CB 1.038 29.893 28.738 0.194 0.000 1.259 124 Q HN 0.347 nan 8.270 nan 0.000 0.452 125 D N 3.081 123.610 120.400 0.215 0.000 2.424 125 D HA 0.147 4.794 4.640 0.012 0.000 0.244 125 D C -0.920 175.576 176.300 0.326 0.000 1.134 125 D CA 0.743 54.895 54.000 0.252 0.000 0.881 125 D CB 0.483 41.451 40.800 0.280 0.000 1.191 125 D HN 0.419 nan 8.370 nan 0.000 0.445 126 F N 2.294 122.263 119.950 0.032 0.000 2.588 126 F HA 0.272 4.806 4.527 0.011 0.000 0.318 126 F C -1.535 174.315 175.800 0.083 0.000 1.155 126 F CA -0.731 57.359 58.000 0.151 0.000 0.967 126 F CB 1.133 40.255 39.000 0.202 0.000 1.236 126 F HN 0.156 nan 8.300 nan 0.000 0.455 127 Y N 4.251 124.539 120.300 -0.020 0.000 2.446 127 Y HA 0.720 5.277 4.550 0.012 0.000 0.345 127 Y C -0.807 175.118 175.900 0.042 0.000 0.984 127 Y CA -1.244 56.919 58.100 0.105 0.000 1.058 127 Y CB 2.116 40.575 38.460 -0.002 0.000 1.220 127 Y HN 0.273 nan 8.280 nan 0.000 0.455 128 V N 4.697 124.847 119.914 0.394 0.000 2.407 128 V HA 0.611 4.738 4.120 0.012 0.000 0.291 128 V C -0.431 175.834 176.094 0.285 0.000 1.018 128 V CA -0.904 61.588 62.300 0.320 0.000 0.842 128 V CB 1.433 33.558 31.823 0.502 0.000 0.996 128 V HN 0.759 nan 8.190 nan 0.000 0.426 129 R N 4.242 124.847 120.500 0.176 0.000 2.808 129 R HA 0.696 5.043 4.340 0.012 0.000 0.272 129 R C -1.531 174.811 176.300 0.070 0.000 0.995 129 R CA -0.974 55.203 56.100 0.128 0.000 0.917 129 R CB 2.565 32.914 30.300 0.081 0.000 1.217 129 R HN 0.471 nan 8.270 nan 0.000 0.471 130 L N 3.466 124.698 121.223 0.015 0.000 2.307 130 L HA 0.597 4.944 4.340 0.012 0.000 0.282 130 L C 0.125 176.928 176.870 -0.113 0.000 1.051 130 L CA -0.795 54.000 54.840 -0.076 0.000 0.804 130 L CB 1.262 43.184 42.059 -0.228 0.000 1.197 130 L HN 0.583 nan 8.230 nan 0.000 0.431 131 I N -1.805 118.720 120.570 -0.075 0.000 2.846 131 I HA 0.462 4.639 4.170 0.012 0.000 0.307 131 I C -0.391 175.737 176.117 0.017 0.000 1.053 131 I CA -0.855 60.417 61.300 -0.046 0.000 1.050 131 I CB 2.205 40.197 38.000 -0.013 0.000 1.239 131 I HN 0.440 nan 8.210 nan 0.000 0.439 132 D N 3.055 123.482 120.400 0.045 0.000 2.417 132 D HA 0.006 4.653 4.640 0.012 0.000 0.250 132 D C 1.264 177.614 176.300 0.084 0.000 1.166 132 D CA 0.377 54.454 54.000 0.128 0.000 0.881 132 D CB 1.464 42.320 40.800 0.093 0.000 1.164 132 D HN 0.759 nan 8.370 nan 0.000 0.467 133 S N 3.665 119.423 115.700 0.096 0.000 2.469 133 S HA -0.174 4.303 4.470 0.012 0.000 0.238 133 S C 1.638 176.250 174.600 0.020 0.000 0.998 133 S CA 0.492 58.717 58.200 0.042 0.000 0.957 133 S CB 0.097 63.312 63.200 0.026 0.000 0.764 133 S HN 0.612 nan 8.310 nan 0.000 0.514 134 M N 2.025 121.641 119.600 0.026 0.000 2.738 134 M HA 0.033 4.520 4.480 0.012 0.000 0.256 134 M C 2.141 178.449 176.300 0.012 0.000 1.253 134 M CA 1.899 57.206 55.300 0.012 0.000 1.223 134 M CB -0.745 31.860 32.600 0.008 0.000 1.263 134 M HN 0.558 nan 8.290 nan 0.000 0.521 135 T N -1.927 112.639 114.554 0.020 0.000 3.067 135 T HA 0.041 4.398 4.350 0.012 0.000 0.261 135 T C 0.874 175.580 174.700 0.009 0.000 1.110 135 T CA 0.485 62.593 62.100 0.013 0.000 1.113 135 T CB -0.017 68.861 68.868 0.017 0.000 0.917 135 T HN 0.385 nan 8.240 nan 0.000 0.499 136 K N -0.274 120.133 120.400 0.012 0.000 3.426 136 K HA -0.138 4.190 4.320 0.012 0.000 0.315 136 K C -0.350 176.250 176.600 -0.001 0.000 1.293 136 K CA 0.877 57.167 56.287 0.005 0.000 0.955 136 K CB -1.763 30.737 32.500 0.000 0.000 1.238 136 K HN 0.506 nan 8.250 nan 0.000 0.441 137 Q N 0.219 120.019 119.800 0.002 0.000 2.299 137 Q HA 0.512 4.859 4.340 0.012 0.000 0.246 137 Q C 0.477 176.467 176.000 -0.018 0.000 0.935 137 Q CA 0.181 55.980 55.803 -0.006 0.000 0.887 137 Q CB 0.933 29.671 28.738 -0.001 0.000 1.223 137 Q HN 0.298 nan 8.270 nan 0.000 0.439 138 A N 3.088 125.892 122.820 -0.026 0.000 2.498 138 A HA 0.164 4.491 4.320 0.012 0.000 0.239 138 A C 0.176 177.723 177.584 -0.062 0.000 1.068 138 A CA -0.375 51.635 52.037 -0.044 0.000 0.766 138 A CB 0.036 19.018 19.000 -0.030 0.000 1.003 138 A HN 0.571 nan 8.150 nan 0.000 0.497 139 I N 2.413 122.905 120.570 -0.130 0.000 2.588 139 I HA 0.102 4.279 4.170 0.012 0.000 0.283 139 I C 0.424 176.491 176.117 -0.084 0.000 1.119 139 I CA 0.175 61.370 61.300 -0.175 0.000 1.419 139 I CB 0.560 38.270 38.000 -0.484 0.000 1.394 139 I HN 0.283 nan 8.210 nan 0.000 0.562 140 V N 7.199 127.089 119.914 -0.041 0.000 2.539 140 V HA 0.149 4.276 4.120 0.012 0.000 0.292 140 V C -0.254 175.858 176.094 0.030 0.000 1.045 140 V CA -0.817 61.486 62.300 0.006 0.000 0.945 140 V CB 1.444 33.267 31.823 0.001 0.000 0.993 140 V HN 0.541 nan 8.190 nan 0.000 0.464 141 Y N 3.238 123.521 120.300 -0.028 0.000 2.436 141 Y HA 0.235 4.792 4.550 0.011 0.000 0.336 141 Y C 0.895 176.793 175.900 -0.005 0.000 1.049 141 Y CA 0.036 58.126 58.100 -0.018 0.000 1.294 141 Y CB 0.714 39.161 38.460 -0.023 0.000 1.179 141 Y HN 0.784 nan 8.280 nan 0.000 0.520 142 E N 3.575 123.358 120.200 -0.695 0.000 2.660 142 E HA 0.216 4.573 4.350 0.012 0.000 0.216 142 E C 0.664 176.895 176.600 -0.615 0.000 0.986 142 E CA -0.237 55.865 56.400 -0.496 0.000 1.037 142 E CB 0.569 30.136 29.700 -0.222 0.000 1.041 142 E HN 0.884 nan 8.360 nan 0.000 0.480 143 G N 0.663 108.715 108.800 -1.247 0.000 2.621 143 G HA2 0.069 4.036 3.960 0.012 0.000 0.271 143 G HA3 0.069 4.036 3.960 0.012 0.000 0.271 143 G C 0.210 174.979 174.900 -0.219 0.000 1.236 143 G CA -0.201 44.541 45.100 -0.598 0.000 0.958 143 G HN 0.091 nan 8.290 nan 0.000 0.512 144 Q N -0.556 119.251 119.800 0.012 0.000 2.144 144 Q HA 0.099 4.447 4.340 0.012 0.000 0.305 144 Q C -0.611 175.454 176.000 0.108 0.000 0.876 144 Q CA -0.458 55.389 55.803 0.072 0.000 1.130 144 Q CB 0.863 29.613 28.738 0.020 0.000 1.267 144 Q HN 0.590 nan 8.270 nan 0.000 0.433 145 D N 1.458 121.966 120.400 0.180 0.000 2.493 145 D HA -0.058 4.589 4.640 0.012 0.000 0.240 145 D C 0.587 176.929 176.300 0.070 0.000 1.142 145 D CA 0.722 54.790 54.000 0.114 0.000 0.872 145 D CB 0.981 41.848 40.800 0.112 0.000 1.173 145 D HN 0.150 nan 8.370 nan 0.000 0.467 146 K N 2.229 122.653 120.400 0.040 0.000 2.459 146 K HA -0.037 4.290 4.320 0.012 0.000 0.193 146 K C 0.633 177.239 176.600 0.009 0.000 1.030 146 K CA -0.186 56.116 56.287 0.025 0.000 1.026 146 K CB 0.161 32.673 32.500 0.020 0.000 0.809 146 K HN 0.242 nan 8.250 nan 0.000 0.504 147 N N 2.066 120.766 118.700 -0.001 0.000 2.406 147 N HA 0.060 4.807 4.740 0.012 0.000 0.251 147 N C -2.143 173.339 175.510 -0.047 0.000 1.069 147 N CA -2.032 51.005 53.050 -0.022 0.000 0.947 147 N CB 1.485 39.955 38.487 -0.028 0.000 1.111 147 N HN -0.183 nan 8.380 nan 0.000 0.497 148 P HA -0.140 nan 4.420 nan 0.000 0.216 148 P C 0.710 177.936 177.300 -0.123 0.000 1.153 148 P CA 1.218 64.280 63.100 -0.063 0.000 0.858 148 P CB 0.421 32.100 31.700 -0.035 0.000 0.789 149 E N -1.382 118.750 120.200 -0.113 0.000 2.265 149 E HA -0.095 4.262 4.350 0.012 0.000 0.196 149 E C 1.696 178.154 176.600 -0.238 0.000 0.996 149 E CA 0.924 57.225 56.400 -0.165 0.000 0.832 149 E CB -0.616 29.021 29.700 -0.105 0.000 0.756 149 E HN 0.301 nan 8.360 nan 0.000 0.491 150 M N -0.695 118.779 119.600 -0.209 0.000 2.541 150 M HA -0.005 4.482 4.480 0.012 0.000 0.252 150 M C 0.831 176.840 176.300 -0.485 0.000 1.125 150 M CA 0.216 55.369 55.300 -0.244 0.000 1.091 150 M CB -0.513 32.011 32.600 -0.125 0.000 1.420 150 M HN -0.036 nan 8.290 nan 0.000 0.486 151 C N 2.616 121.592 119.300 -0.541 0.000 3.305 151 C HA 0.299 4.766 4.460 0.012 0.000 0.566 151 C C 0.815 175.213 174.990 -0.986 0.000 1.178 151 C CA -0.316 58.108 59.018 -0.991 0.000 1.317 151 C CB -2.014 25.514 27.740 -0.352 0.000 1.634 151 C HN 0.315 nan 8.230 nan 0.000 0.643 152 R N -0.630 119.285 120.500 -0.974 0.000 2.707 152 R HA 0.327 4.674 4.340 0.012 0.000 0.272 152 R C 0.387 176.555 176.300 -0.220 0.000 1.011 152 R CA -0.791 55.042 56.100 -0.446 0.000 0.893 152 R CB 1.366 31.434 30.300 -0.386 0.000 1.233 152 R HN -0.002 nan 8.270 nan 0.000 0.464 153 V N 1.520 121.434 119.914 0.000 0.000 2.427 153 V HA -0.017 4.110 4.120 0.012 0.000 0.248 153 V C 0.615 176.760 176.094 0.084 0.000 1.051 153 V CA 1.350 63.695 62.300 0.075 0.000 1.048 153 V CB -0.175 31.661 31.823 0.022 0.000 0.666 153 V HN 0.436 nan 8.190 nan 0.000 0.456 154 L N 0.764 122.046 121.223 0.098 0.000 2.410 154 L HA 0.604 4.952 4.340 0.012 0.000 0.270 154 L C -1.025 175.950 176.870 0.175 0.000 0.983 154 L CA -0.588 54.375 54.840 0.205 0.000 0.822 154 L CB 1.885 44.128 42.059 0.307 0.000 1.285 154 L HN 0.126 nan 8.230 nan 0.000 0.409 155 L N 0.423 121.766 121.223 0.200 0.000 2.389 155 L HA 0.921 5.268 4.340 0.012 0.000 0.249 155 L C -0.093 177.000 176.870 0.371 0.000 1.083 155 L CA -0.503 54.455 54.840 0.196 0.000 0.876 155 L CB 1.726 43.733 42.059 -0.088 0.000 1.489 155 L HN 0.526 nan 8.230 nan 0.000 0.412 156 T N -4.474 110.315 114.554 0.392 0.000 2.950 156 T HA 0.378 4.735 4.350 0.012 0.000 0.288 156 T C 0.719 175.635 174.700 0.360 0.000 1.035 156 T CA 0.297 62.599 62.100 0.338 0.000 1.028 156 T CB 1.047 69.949 68.868 0.056 0.000 1.109 156 T HN 0.936 nan 8.240 nan 0.000 0.514 157 H N 0.399 119.619 119.070 0.250 0.000 2.321 157 H HA -0.038 4.525 4.556 0.011 0.000 0.300 157 H C 1.818 177.164 175.328 0.031 0.000 1.087 157 H CA 2.398 58.516 56.048 0.117 0.000 1.319 157 H CB -0.169 29.369 29.762 -0.373 0.000 1.379 157 H HN 0.823 nan 8.280 nan 0.000 0.501 158 E N -0.502 119.551 120.200 -0.245 0.000 2.085 158 E HA -0.147 4.210 4.350 0.012 0.000 0.194 158 E C 2.085 178.539 176.600 -0.243 0.000 0.994 158 E CA 1.111 57.320 56.400 -0.319 0.000 0.801 158 E CB -0.123 29.436 29.700 -0.234 0.000 0.743 158 E HN 0.436 nan 8.360 nan 0.000 0.453 159 I N 0.431 120.926 120.570 -0.124 0.000 2.614 159 I HA -0.181 3.997 4.170 0.012 0.000 0.258 159 I C 1.617 177.700 176.117 -0.057 0.000 1.189 159 I CA 1.150 62.441 61.300 -0.016 0.000 1.462 159 I CB 0.183 38.290 38.000 0.178 0.000 1.092 159 I HN 0.097 nan 8.210 nan 0.000 0.442 160 M N -0.992 118.546 119.600 -0.102 0.000 2.371 160 M HA 0.189 4.676 4.480 0.012 0.000 0.246 160 M C 0.152 176.382 176.300 -0.116 0.000 1.103 160 M CA 0.061 55.314 55.300 -0.078 0.000 1.010 160 M CB -0.775 31.815 32.600 -0.017 0.000 1.457 160 M HN 0.252 nan 8.290 nan 0.000 0.486 161 C N 1.453 120.614 119.300 -0.232 0.000 2.303 161 C HA 0.410 4.878 4.460 0.012 0.000 0.326 161 C C 2.020 176.941 174.990 -0.116 0.000 1.285 161 C CA -0.043 58.840 59.018 -0.224 0.000 1.675 161 C CB 0.497 27.912 27.740 -0.541 0.000 2.289 161 C HN 0.678 nan 8.230 nan 0.000 0.512 162 S N 4.917 120.586 115.700 -0.052 0.000 2.447 162 S HA -0.102 4.375 4.470 0.012 0.000 0.233 162 S C 1.738 176.322 174.600 -0.026 0.000 1.006 162 S CA 0.862 59.044 58.200 -0.031 0.000 0.957 162 S CB -0.262 62.931 63.200 -0.012 0.000 0.773 162 S HN 0.916 nan 8.310 nan 0.000 0.507 163 R N 0.083 120.570 120.500 -0.021 0.000 2.062 163 R HA 0.107 4.455 4.340 0.012 0.000 0.226 163 R C 2.580 178.865 176.300 -0.025 0.000 1.125 163 R CA 1.439 57.532 56.100 -0.011 0.000 0.966 163 R CB -0.900 29.407 30.300 0.011 0.000 0.861 163 R HN 0.459 nan 8.270 nan 0.000 0.433 164 C N 0.156 119.429 119.300 -0.046 0.000 2.432 164 C HA -0.142 4.326 4.460 0.012 0.000 0.277 164 C C 2.888 177.842 174.990 -0.060 0.000 1.249 164 C CA 0.243 59.223 59.018 -0.065 0.000 1.725 164 C CB -0.893 26.776 27.740 -0.119 0.000 2.028 164 C HN 0.621 nan 8.230 nan 0.000 0.477 165 C N 0.698 119.959 119.300 -0.065 0.000 2.403 165 C HA -0.150 4.317 4.460 0.012 0.000 0.279 165 C C 1.990 176.966 174.990 -0.023 0.000 1.269 165 C CA 1.349 60.344 59.018 -0.039 0.000 1.774 165 C CB -1.364 26.355 27.740 -0.034 0.000 1.993 165 C HN 0.593 nan 8.230 nan 0.000 0.496 166 D N 0.139 120.525 120.400 -0.023 0.000 2.349 166 D HA 0.005 4.652 4.640 0.012 0.000 0.224 166 D C 0.829 177.120 176.300 -0.016 0.000 1.029 166 D CA 0.494 54.484 54.000 -0.016 0.000 0.879 166 D CB -0.105 40.687 40.800 -0.014 0.000 0.906 166 D HN 0.299 nan 8.370 nan 0.000 0.528 167 K N 0.390 120.777 120.400 -0.021 0.000 3.117 167 K HA -0.162 4.165 4.320 0.012 0.000 0.269 167 K C -0.200 176.388 176.600 -0.020 0.000 1.098 167 K CA 0.608 56.883 56.287 -0.021 0.000 0.785 167 K CB -1.619 30.871 32.500 -0.016 0.000 1.242 167 K HN 0.311 nan 8.250 nan 0.000 0.491 168 K N 0.206 120.594 120.400 -0.020 0.000 2.185 168 K HA 0.391 4.719 4.320 0.012 0.000 0.240 168 K C 0.433 177.021 176.600 -0.020 0.000 0.983 168 K CA -0.795 55.481 56.287 -0.018 0.000 0.873 168 K CB 1.259 33.751 32.500 -0.014 0.000 1.118 168 K HN -0.053 nan 8.250 nan 0.000 0.441 169 S N 0.497 116.184 115.700 -0.022 0.000 2.563 169 S HA -0.013 4.465 4.470 0.012 0.000 0.284 169 S C -0.086 174.501 174.600 -0.022 0.000 1.331 169 S CA -0.304 57.880 58.200 -0.027 0.000 1.047 169 S CB 0.105 63.287 63.200 -0.030 0.000 0.859 169 S HN 0.617 nan 8.310 nan 0.000 0.514 170 C N 2.788 122.070 119.300 -0.030 0.000 2.716 170 C HA 0.595 5.062 4.460 0.012 0.000 0.366 170 C C 1.462 176.410 174.990 -0.069 0.000 1.073 170 C CA -0.476 58.529 59.018 -0.022 0.000 1.260 170 C CB 0.178 27.939 27.740 0.034 0.000 1.755 170 C HN 1.025 nan 8.230 nan 0.000 0.475 171 G N 3.547 112.300 108.800 -0.078 0.000 2.470 171 G HA2 -0.171 3.796 3.960 0.012 0.000 0.220 171 G HA3 -0.171 3.796 3.960 0.012 0.000 0.220 171 G C 1.049 175.833 174.900 -0.193 0.000 1.121 171 G CA 1.246 46.277 45.100 -0.115 0.000 0.766 171 G HN 0.853 nan 8.290 nan 0.000 0.553 172 N N -0.357 118.192 118.700 -0.252 0.000 2.333 172 N HA 0.050 4.797 4.740 0.012 0.000 0.178 172 N C 2.047 177.199 175.510 -0.597 0.000 1.018 172 N CA 0.321 53.059 53.050 -0.520 0.000 0.882 172 N CB -0.149 37.848 38.487 -0.816 0.000 0.984 172 N HN 0.213 nan 8.380 nan 0.000 0.434 173 R N 1.185 121.498 120.500 -0.311 0.000 2.105 173 R HA -0.055 4.292 4.340 0.012 0.000 0.239 173 R C 1.101 177.236 176.300 -0.275 0.000 1.135 173 R CA 1.327 57.307 56.100 -0.201 0.000 0.967 173 R CB -0.052 30.207 30.300 -0.068 0.000 0.861 173 R HN 0.233 nan 8.270 nan 0.000 0.442 174 N N 0.688 119.239 118.700 -0.248 0.000 2.149 174 N HA -0.186 4.561 4.740 0.012 0.000 0.188 174 N C 1.220 176.526 175.510 -0.341 0.000 1.019 174 N CA 1.714 54.620 53.050 -0.240 0.000 0.857 174 N CB -0.106 38.273 38.487 -0.179 0.000 0.997 174 N HN 0.481 nan 8.380 nan 0.000 0.426 175 E N -0.916 119.029 120.200 -0.425 0.000 2.166 175 E HA 0.041 4.398 4.350 0.012 0.000 0.192 175 E C 0.237 176.276 176.600 -0.936 0.000 0.967 175 E CA 0.857 56.942 56.400 -0.525 0.000 0.840 175 E CB 0.326 29.799 29.700 -0.378 0.000 0.795 175 E HN 0.336 nan 8.360 nan 0.000 0.470 176 T N 0.313 114.342 114.554 -0.876 0.000 3.466 176 T HA 0.296 4.653 4.350 0.012 0.000 0.297 176 T C -2.799 171.554 174.700 -0.578 0.000 1.640 176 T CA -2.025 59.482 62.100 -0.988 0.000 1.631 176 T CB 0.792 69.129 68.868 -0.886 0.000 0.928 176 T HN -0.178 nan 8.240 nan 0.000 0.688 177 P HA 0.281 nan 4.420 nan 0.000 0.274 177 P C 0.796 178.060 177.300 -0.061 0.000 1.231 177 P CA -0.210 62.763 63.100 -0.212 0.000 0.790 177 P CB 1.305 32.895 31.700 -0.184 0.000 0.951 178 S N -0.034 115.627 115.700 -0.066 0.000 2.368 178 S HA -0.064 4.413 4.470 0.012 0.000 0.224 178 S C 0.479 175.165 174.600 0.143 0.000 1.029 178 S CA 1.044 59.224 58.200 -0.033 0.000 0.988 178 S CB -0.578 62.408 63.200 -0.357 0.000 0.838 178 S HN 0.582 nan 8.310 nan 0.000 0.462 179 D N 2.866 123.307 120.400 0.069 0.000 2.417 179 D HA 0.223 4.870 4.640 0.012 0.000 0.250 179 D C -2.546 173.700 176.300 -0.089 0.000 1.166 179 D CA -1.510 52.520 54.000 0.049 0.000 0.881 179 D CB 0.350 41.144 40.800 -0.011 0.000 1.164 179 D HN 0.106 nan 8.370 nan 0.000 0.467 180 P HA -0.045 nan 4.420 nan 0.000 0.265 180 P C -0.311 176.740 177.300 -0.415 0.000 1.193 180 P CA -0.093 62.591 63.100 -0.693 0.000 0.765 180 P CB 0.556 31.400 31.700 -1.427 0.000 0.823 181 V N 5.738 125.472 119.914 -0.301 0.000 2.461 181 V HA 0.157 4.285 4.120 0.012 0.000 0.275 181 V C 0.787 176.766 176.094 -0.192 0.000 1.047 181 V CA -0.300 61.901 62.300 -0.164 0.000 0.955 181 V CB 0.340 32.152 31.823 -0.018 0.000 0.988 181 V HN 0.374 nan 8.190 nan 0.000 0.471 182 I N 6.326 126.796 120.570 -0.167 0.000 2.452 182 I HA 0.298 4.475 4.170 0.012 0.000 0.287 182 I C -0.087 175.991 176.117 -0.067 0.000 1.079 182 I CA 0.419 61.632 61.300 -0.145 0.000 1.387 182 I CB 0.425 38.323 38.000 -0.171 0.000 1.404 182 I HN 0.424 nan 8.210 nan 0.000 0.522 183 I N 6.042 126.617 120.570 0.009 0.000 2.389 183 I HA 0.219 4.396 4.170 0.012 0.000 0.288 183 I C -0.005 176.224 176.117 0.188 0.000 0.999 183 I CA -0.392 60.962 61.300 0.091 0.000 1.129 183 I CB 1.464 39.533 38.000 0.115 0.000 1.288 183 I HN 0.612 nan 8.210 nan 0.000 0.444 184 D N 5.373 125.852 120.400 0.131 0.000 2.800 184 D HA -0.216 4.432 4.640 0.012 0.000 0.232 184 D C 1.105 177.453 176.300 0.080 0.000 1.137 184 D CA 0.907 55.013 54.000 0.177 0.000 0.718 184 D CB -0.320 40.718 40.800 0.395 0.000 1.084 184 D HN 0.876 nan 8.370 nan 0.000 0.432 185 R N -2.612 117.832 120.500 -0.093 0.000 4.074 185 R HA -0.302 4.045 4.340 0.012 0.000 0.379 185 R C 1.232 177.124 176.300 -0.680 0.000 0.711 185 R CA 2.171 58.047 56.100 -0.374 0.000 1.712 185 R CB -1.913 28.128 30.300 -0.431 0.000 2.173 185 R HN 0.403 nan 8.270 nan 0.000 0.449 186 F N -0.936 118.744 119.950 -0.449 0.000 2.706 186 F HA 0.362 4.896 4.527 0.012 0.000 0.313 186 F C 0.214 175.543 175.800 -0.785 0.000 1.096 186 F CA -0.272 57.309 58.000 -0.697 0.000 1.219 186 F CB 0.691 39.153 39.000 -0.898 0.000 1.051 186 F HN -0.185 nan 8.300 nan 0.000 0.568 187 F N 0.921 120.879 119.950 0.014 0.000 2.532 187 F HA 0.608 5.143 4.527 0.012 0.000 0.321 187 F C -0.420 175.327 175.800 -0.090 0.000 1.089 187 F CA -1.512 56.485 58.000 -0.005 0.000 0.926 187 F CB 1.475 40.495 39.000 0.033 0.000 1.168 187 F HN -0.391 nan 8.300 nan 0.000 0.459 188 L N 2.999 124.285 121.223 0.105 0.000 2.376 188 L HA 0.469 4.816 4.340 0.012 0.000 0.275 188 L C -0.614 176.192 176.870 -0.108 0.000 0.987 188 L CA -0.746 54.026 54.840 -0.113 0.000 0.828 188 L CB 2.191 44.147 42.059 -0.173 0.000 1.249 188 L HN 0.575 nan 8.230 nan 0.000 0.409 189 K N 3.355 123.584 120.400 -0.284 0.000 2.265 189 K HA 0.532 4.860 4.320 0.012 0.000 0.267 189 K C -1.400 174.816 176.600 -0.641 0.000 0.994 189 K CA -0.430 55.635 56.287 -0.370 0.000 0.860 189 K CB 0.894 33.188 32.500 -0.342 0.000 1.099 189 K HN 0.209 nan 8.250 nan 0.000 0.448 190 F N 4.415 123.860 119.950 -0.842 0.000 2.420 190 F HA 0.423 4.957 4.527 0.011 0.000 0.342 190 F C -0.427 174.907 175.800 -0.777 0.000 1.113 190 F CA -0.547 56.983 58.000 -0.784 0.000 1.059 190 F CB 0.851 39.175 39.000 -1.128 0.000 1.128 190 F HN 0.339 nan 8.300 nan 0.000 0.475 191 F N 4.221 124.133 119.950 -0.063 0.000 2.458 191 F HA 0.736 5.270 4.527 0.011 0.000 0.336 191 F C -0.393 175.437 175.800 0.051 0.000 1.114 191 F CA -0.761 57.221 58.000 -0.030 0.000 0.987 191 F CB 1.628 40.587 39.000 -0.068 0.000 1.130 191 F HN 0.283 nan 8.300 nan 0.000 0.458 192 L N 3.000 124.319 121.223 0.160 0.000 2.582 192 L HA 0.504 4.852 4.340 0.012 0.000 0.257 192 L C -1.569 175.400 176.870 0.165 0.000 0.974 192 L CA -0.719 54.181 54.840 0.099 0.000 0.851 192 L CB 2.554 44.472 42.059 -0.234 0.000 1.424 192 L HN 0.590 nan 8.230 nan 0.000 0.412 193 K N 2.133 122.706 120.400 0.289 0.000 2.378 193 K HA 0.495 4.822 4.320 0.012 0.000 0.252 193 K C -1.665 175.119 176.600 0.307 0.000 0.931 193 K CA -0.559 55.839 56.287 0.185 0.000 0.794 193 K CB 1.919 34.238 32.500 -0.301 0.000 1.181 193 K HN 0.666 nan 8.250 nan 0.000 0.425 194 C N 3.565 123.061 119.300 0.327 0.000 2.307 194 C HA 0.434 4.901 4.460 0.012 0.000 0.340 194 C C 0.311 175.358 174.990 0.095 0.000 1.275 194 C CA -0.454 58.694 59.018 0.217 0.000 1.811 194 C CB -0.433 27.414 27.740 0.178 0.000 2.372 194 C HN 0.983 nan 8.230 nan 0.000 0.531 195 N N 2.631 121.390 118.700 0.099 0.000 2.401 195 N HA 0.249 4.996 4.740 0.012 0.000 0.264 195 N C -0.780 174.865 175.510 0.225 0.000 1.238 195 N CA 0.118 53.230 53.050 0.103 0.000 0.889 195 N CB 0.116 38.619 38.487 0.027 0.000 1.196 195 N HN 0.828 nan 8.380 nan 0.000 0.511 196 Q N 0.452 120.377 119.800 0.208 0.000 2.295 196 Q HA 0.385 4.732 4.340 0.012 0.000 0.259 196 Q C -1.507 174.653 176.000 0.266 0.000 0.966 196 Q CA -0.631 55.306 55.803 0.224 0.000 0.763 196 Q CB 0.337 29.197 28.738 0.204 0.000 1.283 196 Q HN 0.114 nan 8.270 nan 0.000 0.445 197 N N 2.125 120.904 118.700 0.132 0.000 2.395 197 N HA -0.003 4.744 4.740 0.012 0.000 0.246 197 N C 0.556 176.121 175.510 0.092 0.000 1.246 197 N CA 0.076 53.149 53.050 0.038 0.000 0.879 197 N CB 0.481 38.957 38.487 -0.018 0.000 1.098 197 N HN 0.730 nan 8.380 nan 0.000 0.444 198 C N 0.560 119.715 119.300 -0.242 0.000 2.401 198 C HA -0.096 4.371 4.460 0.012 0.000 0.276 198 C C 1.087 176.081 174.990 0.006 0.000 1.233 198 C CA 0.504 59.333 59.018 -0.315 0.000 1.753 198 C CB -0.996 26.542 27.740 -0.335 0.000 2.029 198 C HN 0.526 nan 8.230 nan 0.000 0.478 199 L N 0.695 121.946 121.223 0.047 0.000 2.322 199 L HA 0.247 4.594 4.340 0.012 0.000 0.279 199 L C 0.953 177.849 176.870 0.042 0.000 1.036 199 L CA -0.133 54.747 54.840 0.067 0.000 0.807 199 L CB 0.954 43.077 42.059 0.107 0.000 1.226 199 L HN 0.156 nan 8.230 nan 0.000 0.433 200 K N 1.119 121.538 120.400 0.033 0.000 2.367 200 K HA 0.216 4.543 4.320 0.012 0.000 0.194 200 K C -0.328 176.277 176.600 0.008 0.000 1.027 200 K CA 0.166 56.461 56.287 0.014 0.000 1.075 200 K CB 0.258 32.761 32.500 0.005 0.000 0.845 200 K HN 0.571 nan 8.250 nan 0.000 0.529 201 N N 0.090 118.800 118.700 0.017 0.000 2.321 201 N HA 0.384 5.131 4.740 0.012 0.000 0.290 201 N C -1.297 174.225 175.510 0.021 0.000 1.212 201 N CA -0.613 52.445 53.050 0.014 0.000 0.767 201 N CB 1.752 40.245 38.487 0.011 0.000 1.494 201 N HN 0.017 nan 8.380 nan 0.000 0.479 202 A N 0.462 123.292 122.820 0.016 0.000 2.366 202 A HA 0.712 5.039 4.320 0.012 0.000 0.250 202 A C 0.803 178.398 177.584 0.019 0.000 1.099 202 A CA 0.718 52.766 52.037 0.019 0.000 0.794 202 A CB -0.585 18.423 19.000 0.014 0.000 1.056 202 A HN 0.985 nan 8.150 nan 0.000 0.499 203 G N -0.248 108.564 108.800 0.020 0.000 2.570 203 G HA2 0.036 4.003 3.960 0.012 0.000 0.686 203 G HA3 0.036 4.003 3.960 0.012 0.000 0.686 203 G C -0.421 174.491 174.900 0.019 0.000 1.257 203 G CA -0.229 44.880 45.100 0.015 0.000 0.846 203 G HN 1.278 nan 8.290 nan 0.000 0.627 204 N N 1.231 119.937 118.700 0.010 0.000 2.301 204 N HA 0.216 4.963 4.740 0.012 0.000 0.267 204 N C -1.678 173.835 175.510 0.005 0.000 1.304 204 N CA -0.393 52.660 53.050 0.005 0.000 0.851 204 N CB 0.093 38.578 38.487 -0.004 0.000 1.070 204 N HN 0.432 nan 8.380 nan 0.000 0.483 205 P HA 0.005 nan 4.420 nan 0.000 0.260 205 P C 0.823 178.114 177.300 -0.015 0.000 1.172 205 P CA 0.144 63.246 63.100 0.004 0.000 0.760 205 P CB 0.613 32.302 31.700 -0.017 0.000 0.773 206 R N 2.250 122.746 120.500 -0.007 0.000 2.089 206 R HA -0.040 4.307 4.340 0.012 0.000 0.222 206 R C 0.967 177.252 176.300 -0.025 0.000 1.151 206 R CA 1.418 57.511 56.100 -0.012 0.000 0.908 206 R CB -0.346 29.952 30.300 -0.003 0.000 0.813 206 R HN 0.671 nan 8.270 nan 0.000 0.440 207 D N -0.427 119.960 120.400 -0.022 0.000 2.478 207 D HA 0.041 4.688 4.640 0.012 0.000 0.269 207 D C 0.511 176.772 176.300 -0.063 0.000 1.232 207 D CA -0.230 53.751 54.000 -0.032 0.000 1.059 207 D CB 0.819 41.611 40.800 -0.013 0.000 1.104 207 D HN -0.031 nan 8.370 nan 0.000 0.566 208 M N -0.067 119.489 119.600 -0.073 0.000 2.785 208 M HA 0.140 4.627 4.480 0.012 0.000 0.374 208 M C 0.156 176.395 176.300 -0.103 0.000 1.221 208 M CA -0.567 54.660 55.300 -0.123 0.000 0.912 208 M CB -0.721 31.810 32.600 -0.114 0.000 1.355 208 M HN 0.417 nan 8.290 nan 0.000 0.513 209 R N 1.787 122.252 120.500 -0.059 0.000 2.502 209 R HA 0.082 4.429 4.340 0.012 0.000 0.292 209 R C -0.478 175.767 176.300 -0.090 0.000 0.998 209 R CA 0.740 56.825 56.100 -0.025 0.000 1.056 209 R CB 0.633 30.955 30.300 0.036 0.000 0.939 209 R HN 0.116 nan 8.270 nan 0.000 0.411 210 R N 3.657 124.126 120.500 -0.052 0.000 2.807 210 R HA 0.398 4.745 4.340 0.012 0.000 0.276 210 R C -1.006 175.347 176.300 0.088 0.000 0.979 210 R CA -0.838 55.205 56.100 -0.095 0.000 0.928 210 R CB 1.087 31.351 30.300 -0.061 0.000 1.191 210 R HN 0.383 nan 8.270 nan 0.000 0.471 211 F N 0.590 120.536 119.950 -0.006 0.000 2.403 211 F HA 0.497 5.031 4.527 0.012 0.000 0.326 211 F C 0.641 176.397 175.800 -0.073 0.000 1.081 211 F CA -0.860 57.118 58.000 -0.037 0.000 1.041 211 F CB 0.888 39.859 39.000 -0.048 0.000 1.234 211 F HN 0.123 nan 8.300 nan 0.000 0.503 212 Q N 0.276 120.151 119.800 0.125 0.000 2.397 212 Q HA 0.564 4.912 4.340 0.012 0.000 0.275 212 Q C -1.469 174.507 176.000 -0.040 0.000 1.090 212 Q CA -1.072 54.722 55.803 -0.015 0.000 0.809 212 Q CB 3.191 31.904 28.738 -0.041 0.000 1.362 212 Q HN 0.339 nan 8.270 nan 0.000 0.431 213 V N 2.402 122.238 119.914 -0.129 0.000 2.408 213 V HA 0.192 4.320 4.120 0.012 0.000 0.267 213 V C -0.213 175.865 176.094 -0.027 0.000 1.047 213 V CA -0.423 61.817 62.300 -0.099 0.000 0.937 213 V CB 1.042 32.709 31.823 -0.261 0.000 0.999 213 V HN 0.487 nan 8.190 nan 0.000 0.472 214 V N 6.262 126.183 119.914 0.013 0.000 2.439 214 V HA 0.398 4.526 4.120 0.012 0.000 0.282 214 V C 0.032 176.138 176.094 0.020 0.000 1.039 214 V CA -0.400 61.920 62.300 0.033 0.000 0.913 214 V CB 1.849 33.680 31.823 0.014 0.000 0.983 214 V HN 0.591 nan 8.190 nan 0.000 0.460 215 V N 5.221 125.131 119.914 -0.006 0.000 2.448 215 V HA 0.776 4.903 4.120 0.012 0.000 0.295 215 V C -0.023 175.948 176.094 -0.205 0.000 1.025 215 V CA -0.012 62.194 62.300 -0.156 0.000 0.859 215 V CB 1.919 33.653 31.823 -0.148 0.000 0.988 215 V HN 1.094 nan 8.190 nan 0.000 0.431 216 S N 2.066 117.572 115.700 -0.323 0.000 2.656 216 S HA 0.451 4.928 4.470 0.012 0.000 0.273 216 S C 0.359 174.874 174.600 -0.142 0.000 1.168 216 S CA 0.094 58.197 58.200 -0.162 0.000 0.817 216 S CB 1.923 65.098 63.200 -0.042 0.000 1.146 216 S HN 0.761 nan 8.310 nan 0.000 0.475 217 T N -1.691 112.883 114.554 0.034 0.000 3.022 217 T HA 0.324 4.681 4.350 0.012 0.000 0.250 217 T C 0.843 175.652 174.700 0.182 0.000 1.060 217 T CA 0.781 62.971 62.100 0.150 0.000 1.013 217 T CB -0.567 68.388 68.868 0.145 0.000 0.982 217 T HN 1.120 nan 8.240 nan 0.000 0.508 218 T N -1.843 112.703 114.554 -0.014 0.000 2.926 218 T HA 0.593 4.950 4.350 0.012 0.000 0.289 218 T C 1.006 175.224 174.700 -0.803 0.000 1.054 218 T CA -0.348 61.548 62.100 -0.340 0.000 1.015 218 T CB 1.740 70.457 68.868 -0.252 0.000 1.167 218 T HN -0.170 nan 8.240 nan 0.000 0.526 219 V N 0.709 119.899 119.914 -1.207 0.000 2.594 219 V HA -0.015 4.112 4.120 0.012 0.000 0.253 219 V C 0.883 176.745 176.094 -0.388 0.000 1.069 219 V CA 1.143 62.862 62.300 -0.969 0.000 1.082 219 V CB -1.060 30.359 31.823 -0.673 0.000 0.680 219 V HN 0.794 nan 8.190 nan 0.000 0.469 220 N N 0.430 118.967 118.700 -0.272 0.000 2.492 220 N HA 0.051 4.798 4.740 0.012 0.000 0.260 220 N C 0.769 176.231 175.510 -0.081 0.000 1.215 220 N CA 0.769 53.744 53.050 -0.126 0.000 0.923 220 N CB 1.746 40.194 38.487 -0.064 0.000 1.092 220 N HN 0.348 nan 8.380 nan 0.000 0.448 221 V N -1.404 118.479 119.914 -0.051 0.000 3.621 221 V HA 0.091 4.218 4.120 0.012 0.000 0.285 221 V C 0.755 176.838 176.094 -0.019 0.000 1.346 221 V CA 0.344 62.627 62.300 -0.030 0.000 1.104 221 V CB -0.098 31.711 31.823 -0.024 0.000 0.913 221 V HN 0.571 nan 8.190 nan 0.000 0.432 222 D N 0.506 120.894 120.400 -0.019 0.000 2.424 222 D HA 0.438 5.085 4.640 0.012 0.000 0.220 222 D C 0.702 176.987 176.300 -0.025 0.000 1.150 222 D CA 0.490 54.478 54.000 -0.019 0.000 0.831 222 D CB 0.627 41.416 40.800 -0.018 0.000 0.981 222 D HN 0.583 nan 8.370 nan 0.000 0.500 223 G N -0.811 107.981 108.800 -0.012 0.000 2.733 223 G HA2 0.418 4.385 3.960 0.012 0.000 0.297 223 G HA3 0.418 4.385 3.960 0.012 0.000 0.297 223 G C -0.979 173.951 174.900 0.050 0.000 1.452 223 G CA -0.895 44.184 45.100 -0.036 0.000 0.940 223 G HN 0.135 nan 8.290 nan 0.000 0.547 224 H N -2.289 116.773 119.070 -0.012 0.000 2.770 224 H HA -0.181 4.382 4.556 0.012 0.000 0.309 224 H C 0.449 175.774 175.328 -0.006 0.000 1.206 224 H CA 0.772 56.819 56.048 -0.001 0.000 1.147 224 H CB -1.733 28.027 29.762 -0.003 0.000 1.422 224 H HN 0.444 nan 8.280 nan 0.000 0.420 225 V N 1.215 121.156 119.914 0.046 0.000 2.461 225 V HA 0.040 4.167 4.120 0.012 0.000 0.275 225 V C 1.172 177.296 176.094 0.049 0.000 1.047 225 V CA -0.257 62.062 62.300 0.031 0.000 0.955 225 V CB 1.329 33.162 31.823 0.017 0.000 0.988 225 V HN 0.228 nan 8.190 nan 0.000 0.471 226 L N 4.448 125.700 121.223 0.048 0.000 2.298 226 L HA 0.540 4.887 4.340 0.012 0.000 0.209 226 L C 0.826 177.758 176.870 0.104 0.000 1.084 226 L CA 1.133 56.025 54.840 0.088 0.000 0.816 226 L CB -0.303 41.811 42.059 0.092 0.000 0.967 226 L HN 0.829 nan 8.230 nan 0.000 0.460 227 A N -1.576 121.301 122.820 0.095 0.000 2.590 227 A HA 0.657 4.984 4.320 0.012 0.000 0.296 227 A C -1.680 176.049 177.584 0.243 0.000 1.050 227 A CA -0.516 51.628 52.037 0.178 0.000 0.697 227 A CB 0.993 20.087 19.000 0.157 0.000 1.277 227 A HN -0.257 nan 8.150 nan 0.000 0.411 228 V N 2.139 122.200 119.914 0.245 0.000 2.483 228 V HA 0.629 4.756 4.120 0.012 0.000 0.297 228 V C 0.754 176.801 176.094 -0.078 0.000 1.027 228 V CA -0.066 62.296 62.300 0.102 0.000 0.855 228 V CB 1.540 33.379 31.823 0.027 0.000 0.995 228 V HN 1.398 nan 8.190 nan 0.000 0.424 229 S N 3.194 118.622 115.700 -0.453 0.000 2.608 229 S HA 0.262 4.739 4.470 0.012 0.000 0.261 229 S C -0.012 174.318 174.600 -0.450 0.000 1.314 229 S CA -0.583 57.025 58.200 -0.987 0.000 0.992 229 S CB 0.596 63.044 63.200 -1.253 0.000 0.935 229 S HN 0.669 nan 8.310 nan 0.000 0.564 230 D N 1.417 121.575 120.400 -0.404 0.000 2.362 230 D HA 0.154 4.801 4.640 0.012 0.000 0.238 230 D C 0.135 176.327 176.300 -0.181 0.000 1.212 230 D CA 0.226 54.096 54.000 -0.217 0.000 0.902 230 D CB -0.041 40.659 40.800 -0.167 0.000 1.180 230 D HN 0.545 nan 8.370 nan 0.000 0.445 231 N N 0.486 119.121 118.700 -0.108 0.000 2.407 231 N HA 0.029 4.776 4.740 0.012 0.000 0.250 231 N C -0.196 175.268 175.510 -0.078 0.000 1.236 231 N CA 0.536 53.541 53.050 -0.074 0.000 0.879 231 N CB 0.255 38.709 38.487 -0.055 0.000 1.088 231 N HN 0.267 nan 8.380 nan 0.000 0.450 232 M N 1.641 121.203 119.600 -0.064 0.000 2.393 232 M HA 0.329 4.816 4.480 0.012 0.000 0.316 232 M C -0.749 175.516 176.300 -0.059 0.000 1.087 232 M CA -0.648 54.601 55.300 -0.085 0.000 0.937 232 M CB 1.986 34.498 32.600 -0.147 0.000 1.668 232 M HN 0.392 nan 8.290 nan 0.000 0.438 233 F N 3.776 123.587 119.950 -0.232 0.000 2.313 233 F HA 0.526 5.060 4.527 0.013 0.000 0.369 233 F C -0.860 174.771 175.800 -0.283 0.000 1.109 233 F CA -0.986 56.851 58.000 -0.272 0.000 1.132 233 F CB 0.689 39.581 39.000 -0.181 0.000 1.291 233 F HN 0.227 nan 8.300 nan 0.000 0.496 234 V N 6.664 126.221 119.914 -0.594 0.000 2.385 234 V HA 0.211 4.338 4.120 0.012 0.000 0.269 234 V C -0.180 175.416 176.094 -0.831 0.000 1.043 234 V CA -0.224 61.682 62.300 -0.657 0.000 0.906 234 V CB 0.361 31.988 31.823 -0.327 0.000 0.995 234 V HN 0.867 nan 8.190 nan 0.000 0.467 235 H N 2.772 121.357 119.070 -0.809 0.000 3.024 235 H HA 0.627 5.189 4.556 0.010 0.000 0.305 235 H C -0.204 174.926 175.328 -0.331 0.000 1.506 235 H CA -1.186 54.459 56.048 -0.671 0.000 1.324 235 H CB 1.049 30.282 29.762 -0.883 0.000 1.925 235 H HN 0.317 nan 8.280 nan 0.000 0.661 236 N N -0.110 118.575 118.700 -0.025 0.000 2.610 236 N HA 0.134 4.881 4.740 0.012 0.000 0.307 236 N C -1.443 174.131 175.510 0.106 0.000 1.813 236 N CA -0.328 52.726 53.050 0.007 0.000 0.901 236 N CB -0.115 38.361 38.487 -0.020 0.000 1.354 236 N HN 0.625 nan 8.380 nan 0.000 0.491 237 N N -0.365 118.506 118.700 0.286 0.000 2.483 237 N HA 0.151 4.898 4.740 0.012 0.000 0.267 237 N C 0.823 176.414 175.510 0.136 0.000 0.998 237 N CA -0.310 52.817 53.050 0.130 0.000 0.918 237 N CB 1.285 39.764 38.487 -0.014 0.000 1.215 237 N HN 0.093 nan 8.380 nan 0.000 0.500 238 S N 3.097 118.853 115.700 0.093 0.000 2.453 238 S HA -0.035 4.442 4.470 0.012 0.000 0.231 238 S C 1.076 175.719 174.600 0.072 0.000 1.005 238 S CA 0.815 59.068 58.200 0.088 0.000 0.949 238 S CB -0.071 63.165 63.200 0.060 0.000 0.774 238 S HN 0.562 nan 8.310 nan 0.000 0.510 239 K N 0.138 120.566 120.400 0.046 0.000 2.426 239 K HA 0.206 4.533 4.320 0.012 0.000 0.193 239 K C 0.818 177.419 176.600 0.002 0.000 1.028 239 K CA -0.030 56.270 56.287 0.021 0.000 1.047 239 K CB -0.137 32.367 32.500 0.006 0.000 0.821 239 K HN 0.564 nan 8.250 nan 0.000 0.513 240 H N 0.000 119.011 119.070 -0.099 0.000 2.539 240 H HA 0.000 4.562 4.556 0.010 0.000 0.296 240 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 240 H CB 0.000 29.531 29.762 -0.384 0.000 1.292 240 H HN 0.000 nan 8.280 nan 0.000 0.496