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 3p6y_1_J DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.593 176.600 -0.012 0.000 1.382 34 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 34 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 35 R N 1.371 121.873 120.500 0.003 0.000 2.370 35 R HA 0.412 4.753 4.340 0.002 0.000 0.309 35 R C -0.375 175.955 176.300 0.049 0.000 1.059 35 R CA -0.074 56.074 56.100 0.081 0.000 0.981 35 R CB 0.588 31.035 30.300 0.245 0.000 0.972 35 R HN 0.607 nan 8.270 nan 0.000 0.437 36 T N 5.183 119.751 114.554 0.024 0.000 2.770 36 T HA 0.427 4.778 4.350 0.002 0.000 0.297 36 T C 0.285 174.979 174.700 -0.009 0.000 0.997 36 T CA -0.489 61.602 62.100 -0.015 0.000 0.949 36 T CB 0.693 69.554 68.868 -0.011 0.000 0.941 36 T HN 0.211 nan 8.240 nan 0.000 0.457 37 I N 3.375 123.925 120.570 -0.032 0.000 2.441 37 I HA 0.376 4.547 4.170 0.002 0.000 0.295 37 I C 0.213 176.352 176.117 0.037 0.000 0.994 37 I CA -1.045 60.271 61.300 0.026 0.000 1.144 37 I CB 1.597 39.632 38.000 0.059 0.000 1.314 37 I HN 0.468 nan 8.210 nan 0.000 0.445 38 N N 6.320 125.022 118.700 0.003 0.000 2.419 38 N HA 0.461 5.202 4.740 0.002 0.000 0.264 38 N C -0.791 174.597 175.510 -0.203 0.000 1.031 38 N CA -0.302 52.656 53.050 -0.154 0.000 0.951 38 N CB 1.778 40.178 38.487 -0.146 0.000 1.101 38 N HN 0.414 nan 8.380 nan 0.000 0.488 39 L N 2.936 123.969 121.223 -0.317 0.000 2.325 39 L HA 0.500 4.841 4.340 0.002 0.000 0.278 39 L C -0.674 176.063 176.870 -0.222 0.000 1.023 39 L CA -0.822 53.925 54.840 -0.155 0.000 0.811 39 L CB 0.834 42.828 42.059 -0.108 0.000 1.249 39 L HN 0.392 nan 8.230 nan 0.000 0.431 40 Y N 1.200 121.693 120.300 0.322 0.000 2.630 40 Y HA 0.509 5.060 4.550 0.001 0.000 0.337 40 Y C -2.248 173.703 175.900 0.086 0.000 1.051 40 Y CA -2.642 55.595 58.100 0.227 0.000 1.121 40 Y CB 1.127 39.624 38.460 0.063 0.000 1.299 40 Y HN 0.379 nan 8.280 nan 0.000 0.498 41 P HA 0.031 nan 4.420 nan 0.000 0.274 41 P C 0.582 177.849 177.300 -0.056 0.000 1.231 41 P CA -0.312 62.620 63.100 -0.278 0.000 0.790 41 P CB 0.863 32.428 31.700 -0.225 0.000 0.951 42 L N 2.825 124.015 121.223 -0.055 0.000 2.081 42 L HA -0.189 4.152 4.340 0.002 0.000 0.212 42 L C 1.789 178.756 176.870 0.161 0.000 1.080 42 L CA 2.699 57.631 54.840 0.154 0.000 0.754 42 L CB -1.803 40.293 42.059 0.062 0.000 0.893 42 L HN 0.456 nan 8.230 nan 0.000 0.433 43 T N -4.177 110.381 114.554 0.007 0.000 3.072 43 T HA -0.056 4.295 4.350 0.002 0.000 0.266 43 T C 1.678 176.302 174.700 -0.127 0.000 1.127 43 T CA 0.947 63.035 62.100 -0.021 0.000 1.107 43 T CB -0.646 68.202 68.868 -0.033 0.000 0.910 43 T HN 0.286 nan 8.240 nan 0.000 0.513 44 N N 0.774 119.316 118.700 -0.263 0.000 2.364 44 N HA 0.028 4.769 4.740 0.002 0.000 0.183 44 N C -0.593 174.527 175.510 -0.650 0.000 1.022 44 N CA 0.683 53.428 53.050 -0.509 0.000 0.883 44 N CB -0.289 37.759 38.487 -0.732 0.000 0.965 44 N HN 0.565 nan 8.380 nan 0.000 0.438 45 Y N -0.900 119.294 120.300 -0.177 0.000 2.330 45 Y HA 0.349 4.900 4.550 0.001 0.000 0.336 45 Y C 0.637 176.219 175.900 -0.529 0.000 1.036 45 Y CA -1.070 56.804 58.100 -0.376 0.000 1.125 45 Y CB 1.394 39.672 38.460 -0.303 0.000 1.194 45 Y HN -0.308 nan 8.280 nan 0.000 0.469 46 T N 4.407 118.716 114.554 -0.408 0.000 2.756 46 T HA 0.527 4.878 4.350 0.002 0.000 0.290 46 T C -1.149 173.365 174.700 -0.310 0.000 0.985 46 T CA -0.557 61.367 62.100 -0.292 0.000 0.955 46 T CB -0.370 68.397 68.868 -0.167 0.000 0.930 46 T HN 0.323 nan 8.240 nan 0.000 0.451 47 F N 4.220 124.246 119.950 0.128 0.000 2.371 47 F HA 0.574 5.102 4.527 0.001 0.000 0.363 47 F C 1.180 177.041 175.800 0.102 0.000 1.122 47 F CA -0.510 57.585 58.000 0.158 0.000 1.129 47 F CB 1.062 40.158 39.000 0.161 0.000 1.173 47 F HN 0.752 nan 8.300 nan 0.000 0.489 48 G N 1.490 110.438 108.800 0.248 0.000 2.543 48 G HA2 0.660 4.621 3.960 0.002 0.000 0.267 48 G HA3 0.660 4.621 3.960 0.002 0.000 0.267 48 G C -0.914 174.085 174.900 0.165 0.000 1.406 48 G CA -0.573 44.623 45.100 0.159 0.000 1.048 48 G HN 0.456 nan 8.290 nan 0.000 0.548 49 T N -0.430 114.192 114.554 0.113 0.000 2.912 49 T HA 0.595 4.946 4.350 0.002 0.000 0.299 49 T C -0.435 174.311 174.700 0.076 0.000 1.052 49 T CA -0.783 61.374 62.100 0.095 0.000 0.996 49 T CB 2.226 71.138 68.868 0.072 0.000 1.070 49 T HN 0.855 nan 8.240 nan 0.000 0.465 50 K N 0.185 120.626 120.400 0.070 0.000 2.283 50 K HA 0.690 5.011 4.320 0.002 0.000 0.257 50 K C -1.036 175.584 176.600 0.033 0.000 1.066 50 K CA -1.110 55.208 56.287 0.052 0.000 0.891 50 K CB 1.096 33.633 32.500 0.060 0.000 1.438 50 K HN 0.198 nan 8.250 nan 0.000 0.464 51 E N 1.609 121.823 120.200 0.023 0.000 2.413 51 E HA 0.135 4.485 4.350 0.002 0.000 0.263 51 E C -2.195 174.382 176.600 -0.040 0.000 1.015 51 E CA -1.714 54.687 56.400 0.002 0.000 0.916 51 E CB -0.066 29.642 29.700 0.013 0.000 0.947 51 E HN 0.370 nan 8.360 nan 0.000 0.440 52 P HA 0.014 nan 4.420 nan 0.000 0.267 52 P C -0.553 176.508 177.300 -0.397 0.000 1.200 52 P CA -0.058 62.861 63.100 -0.302 0.000 0.772 52 P CB 0.381 31.812 31.700 -0.449 0.000 0.855 53 L N 4.275 125.257 121.223 -0.402 0.000 2.377 53 L HA 0.413 4.754 4.340 0.002 0.000 0.270 53 L C -1.412 175.301 176.870 -0.262 0.000 0.991 53 L CA -0.543 54.167 54.840 -0.216 0.000 0.851 53 L CB 0.302 42.381 42.059 0.034 0.000 1.218 53 L HN 0.209 nan 8.230 nan 0.000 0.420 54 Y N 2.257 122.577 120.300 0.033 0.000 2.334 54 Y HA 0.454 5.005 4.550 0.001 0.000 0.328 54 Y C 0.646 176.555 175.900 0.016 0.000 1.130 54 Y CA -0.689 57.408 58.100 -0.006 0.000 1.163 54 Y CB 0.881 39.322 38.460 -0.033 0.000 1.207 54 Y HN 0.495 nan 8.280 nan 0.000 0.471 55 E N 2.006 122.299 120.200 0.156 0.000 2.390 55 E HA 0.048 4.399 4.350 0.002 0.000 0.261 55 E C 0.437 177.070 176.600 0.056 0.000 1.076 55 E CA -0.349 56.102 56.400 0.085 0.000 0.905 55 E CB 0.892 30.618 29.700 0.044 0.000 0.984 55 E HN 0.678 nan 8.360 nan 0.000 0.427 56 K N 0.789 121.206 120.400 0.029 0.000 2.147 56 K HA -0.079 4.242 4.320 0.002 0.000 0.205 56 K C -0.115 176.478 176.600 -0.011 0.000 1.049 56 K CA 0.886 57.180 56.287 0.013 0.000 0.936 56 K CB 0.135 32.640 32.500 0.007 0.000 0.722 56 K HN 0.424 nan 8.250 nan 0.000 0.446 57 D N -0.331 120.051 120.400 -0.030 0.000 2.233 57 D HA 0.126 4.767 4.640 0.002 0.000 0.240 57 D C 0.799 177.063 176.300 -0.060 0.000 1.074 57 D CA 0.060 54.029 54.000 -0.053 0.000 0.838 57 D CB 1.830 42.580 40.800 -0.084 0.000 1.124 57 D HN 0.073 nan 8.370 nan 0.000 0.475 58 S N 1.905 117.571 115.700 -0.057 0.000 2.355 58 S HA -0.052 4.419 4.470 0.002 0.000 0.222 58 S C 1.105 175.661 174.600 -0.074 0.000 1.031 58 S CA 1.204 59.365 58.200 -0.064 0.000 0.993 58 S CB 0.023 63.188 63.200 -0.058 0.000 0.859 58 S HN 0.509 nan 8.310 nan 0.000 0.453 59 S N -1.424 114.236 115.700 -0.068 0.000 2.704 59 S HA 0.613 5.083 4.470 0.002 0.000 0.296 59 S C 0.833 175.390 174.600 -0.071 0.000 1.138 59 S CA -0.062 58.097 58.200 -0.067 0.000 0.875 59 S CB 1.299 64.474 63.200 -0.043 0.000 1.151 59 S HN 0.141 nan 8.310 nan 0.000 0.500 60 V N 1.224 121.106 119.914 -0.053 0.000 2.343 60 V HA -0.114 4.007 4.120 0.002 0.000 0.247 60 V C 3.001 179.134 176.094 0.066 0.000 1.051 60 V CA 2.425 64.710 62.300 -0.026 0.000 1.036 60 V CB -1.732 30.118 31.823 0.044 0.000 0.654 60 V HN 0.992 nan 8.190 nan 0.000 0.451 61 A N 0.021 122.890 122.820 0.081 0.000 1.933 61 A HA -0.077 4.244 4.320 0.002 0.000 0.218 61 A C 2.363 179.997 177.584 0.084 0.000 1.175 61 A CA 2.034 54.141 52.037 0.117 0.000 0.628 61 A CB -0.649 18.387 19.000 0.060 0.000 0.814 61 A HN 0.580 nan 8.150 nan 0.000 0.444 62 A N -0.723 122.107 122.820 0.017 0.000 2.016 62 A HA 0.178 4.499 4.320 0.002 0.000 0.217 62 A C 2.403 179.966 177.584 -0.035 0.000 1.162 62 A CA 1.808 53.841 52.037 -0.007 0.000 0.662 62 A CB -0.752 18.233 19.000 -0.024 0.000 0.812 62 A HN 0.660 nan 8.150 nan 0.000 0.450 63 R N -0.874 119.566 120.500 -0.099 0.000 2.081 63 R HA -0.078 4.262 4.340 0.002 0.000 0.235 63 R C 1.810 177.974 176.300 -0.227 0.000 1.131 63 R CA 1.946 57.915 56.100 -0.218 0.000 0.960 63 R CB -1.552 28.516 30.300 -0.388 0.000 0.856 63 R HN 0.568 nan 8.270 nan 0.000 0.436 64 F N 0.492 120.449 119.950 0.012 0.000 2.367 64 F HA 0.034 4.562 4.527 0.001 0.000 0.298 64 F C 2.682 178.444 175.800 -0.064 0.000 1.094 64 F CA 1.199 59.214 58.000 0.024 0.000 1.409 64 F CB -0.176 38.853 39.000 0.048 0.000 1.064 64 F HN 0.231 nan 8.300 nan 0.000 0.528 65 Q N 1.065 120.918 119.800 0.087 0.000 2.046 65 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 65 Q C 2.356 178.335 176.000 -0.036 0.000 0.975 65 Q CA 1.671 57.470 55.803 -0.008 0.000 0.836 65 Q CB -0.316 28.422 28.738 -0.001 0.000 0.896 65 Q HN 0.315 nan 8.270 nan 0.000 0.428 66 R N -0.779 119.713 120.500 -0.013 0.000 2.096 66 R HA -0.094 4.247 4.340 0.002 0.000 0.235 66 R C 2.297 178.612 176.300 0.025 0.000 1.127 66 R CA 1.498 57.596 56.100 -0.002 0.000 0.968 66 R CB -0.243 30.054 30.300 -0.006 0.000 0.861 66 R HN 0.428 nan 8.270 nan 0.000 0.440 67 M N 0.161 119.791 119.600 0.049 0.000 2.117 67 M HA -0.183 4.297 4.480 0.002 0.000 0.262 67 M C 2.018 178.389 176.300 0.117 0.000 1.065 67 M CA 1.746 57.144 55.300 0.163 0.000 1.114 67 M CB 0.031 32.821 32.600 0.317 0.000 1.361 67 M HN 0.117 nan 8.290 nan 0.000 0.408 68 R N -0.162 120.155 120.500 -0.304 0.000 2.075 68 R HA -0.135 4.206 4.340 0.002 0.000 0.232 68 R C 1.965 178.209 176.300 -0.093 0.000 1.126 68 R CA 1.782 57.499 56.100 -0.638 0.000 0.963 68 R CB -0.446 29.359 30.300 -0.825 0.000 0.858 68 R HN 0.540 nan 8.270 nan 0.000 0.435 69 E N 0.717 120.889 120.200 -0.046 0.000 2.072 69 E HA -0.167 4.184 4.350 0.002 0.000 0.191 69 E C 1.853 178.494 176.600 0.069 0.000 0.985 69 E CA 0.952 57.360 56.400 0.015 0.000 0.801 69 E CB 0.060 29.758 29.700 -0.002 0.000 0.750 69 E HN 0.412 nan 8.360 nan 0.000 0.452 70 E N 0.107 120.367 120.200 0.100 0.000 2.152 70 E HA -0.145 4.206 4.350 0.002 0.000 0.192 70 E C 1.703 178.408 176.600 0.175 0.000 0.983 70 E CA 0.428 56.900 56.400 0.119 0.000 0.818 70 E CB -0.076 29.696 29.700 0.120 0.000 0.758 70 E HN 0.170 nan 8.360 nan 0.000 0.467 71 F N 2.112 122.139 119.950 0.128 0.000 2.216 71 F HA -0.175 4.353 4.527 0.002 0.000 0.300 71 F C 1.446 177.328 175.800 0.137 0.000 1.085 71 F CA 1.352 59.465 58.000 0.189 0.000 1.326 71 F CB 0.152 39.385 39.000 0.388 0.000 1.027 71 F HN -0.091 nan 8.300 nan 0.000 0.497 72 D N 0.374 120.843 120.400 0.114 0.000 2.269 72 D HA -0.035 4.606 4.640 0.002 0.000 0.208 72 D C 2.287 178.559 176.300 -0.046 0.000 0.963 72 D CA 1.498 55.503 54.000 0.009 0.000 0.864 72 D CB -0.242 40.606 40.800 0.081 0.000 0.936 72 D HN 0.478 nan 8.370 nan 0.000 0.505 73 K N 0.486 120.874 120.400 -0.021 0.000 2.190 73 K HA 0.347 4.668 4.320 0.002 0.000 0.202 73 K C 2.033 178.612 176.600 -0.036 0.000 1.045 73 K CA 1.010 57.286 56.287 -0.019 0.000 0.976 73 K CB -0.893 31.612 32.500 0.008 0.000 0.849 73 K HN 0.193 nan 8.250 nan 0.000 0.468 74 I N -0.769 119.784 120.570 -0.029 0.000 4.035 74 I HA 0.539 4.710 4.170 0.002 0.000 0.321 74 I C 1.619 177.704 176.117 -0.053 0.000 1.289 74 I CA 1.127 62.416 61.300 -0.019 0.000 1.236 74 I CB -0.462 37.552 38.000 0.022 0.000 1.076 74 I HN 1.096 nan 8.210 nan 0.000 0.418 75 G N 0.063 108.774 108.800 -0.149 0.000 2.466 75 G HA2 -0.029 3.932 3.960 0.002 0.000 0.218 75 G HA3 -0.029 3.932 3.960 0.002 0.000 0.218 75 G C 0.110 175.002 174.900 -0.013 0.000 1.237 75 G CA -0.013 44.921 45.100 -0.277 0.000 0.954 75 G HN 1.295 nan 8.290 nan 0.000 0.580 76 M N 1.557 121.239 119.600 0.138 0.000 2.217 76 M HA 0.397 4.878 4.480 0.002 0.000 0.352 76 M C 0.939 177.391 176.300 0.254 0.000 1.376 76 M CA -0.337 55.174 55.300 0.353 0.000 1.107 76 M CB 0.353 33.145 32.600 0.320 0.000 1.723 76 M HN 0.643 nan 8.290 nan 0.000 0.461 77 R N 5.034 125.696 120.500 0.270 0.000 2.489 77 R HA 0.154 4.495 4.340 0.002 0.000 0.287 77 R C -0.960 175.429 176.300 0.148 0.000 1.053 77 R CA 0.255 56.465 56.100 0.182 0.000 1.036 77 R CB 0.560 30.962 30.300 0.171 0.000 0.966 77 R HN 0.742 nan 8.270 nan 0.000 0.432 78 R N 2.875 123.437 120.500 0.104 0.000 2.343 78 R HA 0.273 4.614 4.340 0.002 0.000 0.320 78 R C -0.865 175.436 176.300 0.003 0.000 0.956 78 R CA -0.548 55.591 56.100 0.066 0.000 0.836 78 R CB 2.236 32.593 30.300 0.095 0.000 1.151 78 R HN 0.571 nan 8.270 nan 0.000 0.450 79 T N 2.217 116.730 114.554 -0.068 0.000 2.856 79 T HA 0.469 4.820 4.350 0.002 0.000 0.283 79 T C -0.340 174.296 174.700 -0.107 0.000 1.008 79 T CA -0.768 61.286 62.100 -0.076 0.000 0.997 79 T CB 1.813 70.635 68.868 -0.077 0.000 0.992 79 T HN 0.396 nan 8.240 nan 0.000 0.454 80 V N -0.027 119.854 119.914 -0.054 0.000 2.735 80 V HA 0.817 4.938 4.120 0.002 0.000 0.310 80 V C -0.943 175.136 176.094 -0.024 0.000 1.061 80 V CA -0.894 61.406 62.300 -0.001 0.000 0.913 80 V CB 2.086 33.972 31.823 0.105 0.000 1.005 80 V HN 0.881 nan 8.190 nan 0.000 0.428 81 E N 2.494 122.687 120.200 -0.010 0.000 2.340 81 E HA 0.660 5.011 4.350 0.002 0.000 0.273 81 E C -0.512 176.083 176.600 -0.008 0.000 0.891 81 E CA -0.701 55.666 56.400 -0.055 0.000 0.757 81 E CB 2.763 32.400 29.700 -0.105 0.000 1.231 81 E HN 1.089 nan 8.360 nan 0.000 0.439 82 G N 0.293 109.049 108.800 -0.073 0.000 2.416 82 G HA2 0.490 4.451 3.960 0.002 0.000 0.329 82 G HA3 0.490 4.451 3.960 0.002 0.000 0.329 82 G C -0.758 174.090 174.900 -0.086 0.000 1.173 82 G CA -0.492 44.570 45.100 -0.063 0.000 0.929 82 G HN 0.201 nan 8.290 nan 0.000 0.475 83 V N 2.951 122.839 119.914 -0.043 0.000 2.293 83 V HA 0.258 4.379 4.120 0.002 0.000 0.275 83 V C -0.519 175.540 176.094 -0.058 0.000 1.021 83 V CA -0.626 61.642 62.300 -0.053 0.000 0.815 83 V CB 0.750 32.565 31.823 -0.013 0.000 1.025 83 V HN 0.483 nan 8.190 nan 0.000 0.448 84 L N 6.629 127.797 121.223 -0.092 0.000 2.261 84 L HA 0.511 4.852 4.340 0.002 0.000 0.289 84 L C -0.087 176.735 176.870 -0.080 0.000 1.059 84 L CA 0.374 55.163 54.840 -0.084 0.000 0.816 84 L CB 0.833 42.809 42.059 -0.138 0.000 1.191 84 L HN 0.448 nan 8.230 nan 0.000 0.431 85 I N 4.437 124.969 120.570 -0.063 0.000 2.354 85 I HA 0.543 4.714 4.170 0.002 0.000 0.292 85 I C 0.371 176.473 176.117 -0.025 0.000 0.989 85 I CA -0.802 60.449 61.300 -0.082 0.000 1.188 85 I CB 1.546 39.436 38.000 -0.183 0.000 1.342 85 I HN 0.413 nan 8.210 nan 0.000 0.457 86 V N 2.550 122.480 119.914 0.026 0.000 3.485 86 V HA 0.730 4.851 4.120 0.002 0.000 0.293 86 V C -0.854 175.325 176.094 0.142 0.000 1.253 86 V CA -0.439 61.938 62.300 0.127 0.000 0.991 86 V CB 1.704 33.623 31.823 0.161 0.000 1.252 86 V HN 0.962 nan 8.190 nan 0.000 0.473 87 H N -1.914 117.176 119.070 0.033 0.000 3.046 87 H HA 0.796 5.353 4.556 0.002 0.000 0.361 87 H C -1.396 173.799 175.328 -0.222 0.000 1.235 87 H CA -0.644 55.394 56.048 -0.016 0.000 1.146 87 H CB 1.814 31.689 29.762 0.188 0.000 1.859 87 H HN 0.757 nan 8.280 nan 0.000 0.548 88 E N 1.163 121.103 120.200 -0.434 0.000 2.272 88 E HA 0.212 4.563 4.350 0.002 0.000 0.269 88 E C -1.003 175.489 176.600 -0.181 0.000 0.877 88 E CA -1.112 54.941 56.400 -0.578 0.000 0.755 88 E CB 1.633 30.852 29.700 -0.803 0.000 1.192 88 E HN 0.952 nan 8.360 nan 0.000 0.422 89 H N 1.920 121.043 119.070 0.088 0.000 2.626 89 H HA -0.197 4.360 4.556 0.001 0.000 0.317 89 H C -0.364 174.980 175.328 0.026 0.000 1.140 89 H CA 0.686 56.785 56.048 0.085 0.000 1.134 89 H CB -1.439 28.358 29.762 0.059 0.000 1.486 89 H HN 0.621 nan 8.280 nan 0.000 0.417 90 R N -2.316 118.238 120.500 0.089 0.000 3.525 90 R HA -0.184 4.157 4.340 0.002 0.000 0.276 90 R C -0.724 175.086 176.300 -0.818 0.000 1.116 90 R CA 0.969 56.674 56.100 -0.659 0.000 0.745 90 R CB -1.219 28.751 30.300 -0.549 0.000 1.185 90 R HN 0.386 nan 8.270 nan 0.000 0.454 91 L N -0.414 120.711 121.223 -0.164 0.000 2.436 91 L HA 0.562 4.903 4.340 0.002 0.000 0.268 91 L C -2.595 174.484 176.870 0.347 0.000 0.974 91 L CA -2.041 52.847 54.840 0.080 0.000 0.826 91 L CB 2.077 44.267 42.059 0.220 0.000 1.291 91 L HN -0.265 nan 8.230 nan 0.000 0.406 92 P HA 0.311 nan 4.420 nan 0.000 0.276 92 P C -1.585 175.816 177.300 0.167 0.000 1.230 92 P CA 0.038 63.239 63.100 0.168 0.000 0.776 92 P CB 0.537 32.151 31.700 -0.143 0.000 0.888 93 H N 0.292 119.319 119.070 -0.072 0.000 2.495 93 H HA 0.418 4.975 4.556 0.001 0.000 0.348 93 H C -0.478 174.772 175.328 -0.130 0.000 1.113 93 H CA -0.787 55.192 56.048 -0.114 0.000 1.195 93 H CB 1.056 30.770 29.762 -0.081 0.000 1.521 93 H HN 0.023 nan 8.280 nan 0.000 0.509 94 V N 4.804 124.658 119.914 -0.100 0.000 2.432 94 V HA 0.144 4.265 4.120 0.002 0.000 0.275 94 V C 0.266 176.290 176.094 -0.116 0.000 1.043 94 V CA -0.688 61.538 62.300 -0.123 0.000 0.925 94 V CB 0.818 32.534 31.823 -0.179 0.000 0.985 94 V HN 0.560 nan 8.190 nan 0.000 0.466 95 L N 6.775 127.936 121.223 -0.103 0.000 2.361 95 L HA 0.422 4.763 4.340 0.002 0.000 0.278 95 L C -0.394 176.396 176.870 -0.134 0.000 1.113 95 L CA 0.178 54.947 54.840 -0.119 0.000 0.849 95 L CB 0.232 42.208 42.059 -0.138 0.000 1.155 95 L HN 0.439 nan 8.230 nan 0.000 0.452 96 L N 4.632 125.794 121.223 -0.102 0.000 2.370 96 L HA 0.545 4.886 4.340 0.002 0.000 0.266 96 L C -0.566 176.298 176.870 -0.011 0.000 1.002 96 L CA -0.752 54.059 54.840 -0.049 0.000 0.818 96 L CB 2.397 44.468 42.059 0.020 0.000 1.325 96 L HN 0.440 nan 8.230 nan 0.000 0.418 97 L N 2.420 123.621 121.223 -0.037 0.000 2.257 97 L HA 0.393 4.734 4.340 0.002 0.000 0.290 97 L C -0.061 176.849 176.870 0.068 0.000 1.044 97 L CA -0.061 54.754 54.840 -0.042 0.000 0.810 97 L CB 1.149 43.056 42.059 -0.254 0.000 1.193 97 L HN 0.589 nan 8.230 nan 0.000 0.425 98 Q N 4.181 124.028 119.800 0.078 0.000 2.278 98 Q HA 0.460 4.801 4.340 0.002 0.000 0.257 98 Q C -1.241 174.759 176.000 0.000 0.000 0.928 98 Q CA -0.514 55.218 55.803 -0.119 0.000 0.932 98 Q CB 1.618 30.260 28.738 -0.161 0.000 1.221 98 Q HN 0.607 nan 8.270 nan 0.000 0.434 99 L N 5.811 127.021 121.223 -0.021 0.000 2.337 99 L HA 0.516 4.857 4.340 0.002 0.000 0.269 99 L C 0.183 177.015 176.870 -0.063 0.000 1.018 99 L CA 0.354 55.194 54.840 0.000 0.000 0.876 99 L CB 0.402 42.544 42.059 0.138 0.000 1.236 99 L HN 1.056 nan 8.230 nan 0.000 0.436 100 G N 2.519 111.256 108.800 -0.105 0.000 2.578 100 G HA2 -0.285 3.676 3.960 0.002 0.000 0.232 100 G HA3 -0.285 3.676 3.960 0.002 0.000 0.232 100 G C 0.361 175.185 174.900 -0.126 0.000 1.176 100 G CA 0.207 45.246 45.100 -0.101 0.000 0.968 100 G HN 0.420 nan 8.290 nan 0.000 0.583 101 T N -0.114 114.365 114.554 -0.125 0.000 3.026 101 T HA 0.250 4.601 4.350 0.002 0.000 0.245 101 T C 2.318 176.909 174.700 -0.181 0.000 1.004 101 T CA 2.373 64.403 62.100 -0.117 0.000 1.069 101 T CB 0.013 68.848 68.868 -0.055 0.000 1.005 101 T HN 1.360 nan 8.240 nan 0.000 0.472 102 T N -0.675 113.778 114.554 -0.169 0.000 3.000 102 T HA 0.341 4.692 4.350 0.002 0.000 0.248 102 T C 0.250 174.823 174.700 -0.212 0.000 1.034 102 T CA -0.375 61.647 62.100 -0.130 0.000 1.060 102 T CB -0.370 68.482 68.868 -0.027 0.000 0.983 102 T HN 0.170 nan 8.240 nan 0.000 0.482 103 F N 2.359 122.065 119.950 -0.406 0.000 2.424 103 F HA 0.613 5.141 4.527 0.001 0.000 0.356 103 F C -1.311 174.184 175.800 -0.508 0.000 1.110 103 F CA -2.291 55.521 58.000 -0.314 0.000 1.161 103 F CB 0.308 39.202 39.000 -0.178 0.000 1.115 103 F HN -0.018 nan 8.300 nan 0.000 0.507 104 F N 5.360 124.867 119.950 -0.739 0.000 2.520 104 F HA 0.538 5.066 4.527 0.001 0.000 0.322 104 F C -0.493 174.852 175.800 -0.759 0.000 1.103 104 F CA -0.818 56.862 58.000 -0.534 0.000 0.926 104 F CB 2.040 40.928 39.000 -0.187 0.000 1.154 104 F HN 0.429 nan 8.300 nan 0.000 0.453 105 K N 2.063 122.287 120.400 -0.293 0.000 2.533 105 K HA 0.795 5.116 4.320 0.002 0.000 0.272 105 K C -1.924 174.584 176.600 -0.154 0.000 0.985 105 K CA -0.946 55.189 56.287 -0.253 0.000 0.876 105 K CB 1.996 34.364 32.500 -0.220 0.000 1.452 105 K HN 0.586 nan 8.250 nan 0.000 0.439 106 L N 1.357 122.483 121.223 -0.162 0.000 2.439 106 L HA 0.473 4.814 4.340 0.002 0.000 0.259 106 L C -2.026 174.731 176.870 -0.188 0.000 1.129 106 L CA -2.254 52.487 54.840 -0.164 0.000 0.803 106 L CB 0.790 42.756 42.059 -0.155 0.000 1.161 106 L HN 0.601 nan 8.230 nan 0.000 0.462 107 P HA 0.270 nan 4.420 nan 0.000 0.276 107 P C -0.345 176.828 177.300 -0.211 0.000 1.253 107 P CA 0.166 63.118 63.100 -0.246 0.000 0.766 107 P CB 1.202 32.725 31.700 -0.295 0.000 0.845 108 G N 1.155 109.845 108.800 -0.184 0.000 2.348 108 G HA2 0.637 4.597 3.960 0.002 0.000 0.296 108 G HA3 0.637 4.597 3.960 0.002 0.000 0.296 108 G C -0.963 173.872 174.900 -0.109 0.000 1.258 108 G CA 0.022 45.037 45.100 -0.142 0.000 0.868 108 G HN 0.745 nan 8.290 nan 0.000 0.488 109 G N -1.201 107.551 108.800 -0.080 0.000 2.317 109 G HA2 0.564 4.525 3.960 0.002 0.000 0.293 109 G HA3 0.564 4.525 3.960 0.002 0.000 0.293 109 G C -1.369 173.508 174.900 -0.037 0.000 1.287 109 G CA 0.098 45.166 45.100 -0.053 0.000 0.850 109 G HN 1.133 nan 8.290 nan 0.000 0.515 110 E N 0.317 120.505 120.200 -0.020 0.000 2.227 110 E HA 0.529 4.880 4.350 0.002 0.000 0.282 110 E C -0.288 176.312 176.600 0.002 0.000 1.015 110 E CA -0.713 55.685 56.400 -0.004 0.000 0.823 110 E CB 1.804 31.512 29.700 0.013 0.000 1.081 110 E HN 0.424 nan 8.360 nan 0.000 0.396 111 L N 3.276 124.504 121.223 0.009 0.000 2.453 111 L HA 0.096 4.437 4.340 0.002 0.000 0.272 111 L C 0.522 177.405 176.870 0.022 0.000 1.182 111 L CA -0.139 54.709 54.840 0.014 0.000 0.858 111 L CB -0.043 42.030 42.059 0.024 0.000 1.120 111 L HN 0.589 nan 8.230 nan 0.000 0.474 112 N N 3.892 122.603 118.700 0.018 0.000 2.441 112 N HA 0.088 4.829 4.740 0.002 0.000 0.251 112 N C -2.312 173.214 175.510 0.027 0.000 1.242 112 N CA -0.995 52.068 53.050 0.021 0.000 0.898 112 N CB 0.224 38.721 38.487 0.016 0.000 1.100 112 N HN 0.420 nan 8.380 nan 0.000 0.443 113 P HA -0.013 nan 4.420 nan 0.000 0.262 113 P C 0.691 178.007 177.300 0.028 0.000 1.199 113 P CA 0.621 63.740 63.100 0.031 0.000 0.763 113 P CB 0.403 32.119 31.700 0.026 0.000 0.790 114 G N 2.166 110.986 108.800 0.033 0.000 2.217 114 G HA2 -0.256 3.705 3.960 0.002 0.000 0.246 114 G HA3 -0.256 3.705 3.960 0.002 0.000 0.246 114 G C 0.169 175.087 174.900 0.029 0.000 0.990 114 G CA 0.075 45.193 45.100 0.030 0.000 0.627 114 G HN 0.638 nan 8.290 nan 0.000 0.522 115 E N 1.042 121.259 120.200 0.027 0.000 2.392 115 E HA 0.384 4.735 4.350 0.002 0.000 0.264 115 E C 0.119 176.734 176.600 0.024 0.000 1.024 115 E CA -0.291 56.121 56.400 0.021 0.000 0.903 115 E CB 0.333 30.042 29.700 0.015 0.000 0.963 115 E HN 0.242 nan 8.360 nan 0.000 0.432 116 D N 2.827 123.236 120.400 0.015 0.000 2.414 116 D HA -0.048 4.593 4.640 0.002 0.000 0.242 116 D C 0.615 176.915 176.300 0.001 0.000 1.129 116 D CA 0.489 54.497 54.000 0.013 0.000 0.885 116 D CB 0.917 41.718 40.800 0.000 0.000 1.198 116 D HN 0.465 nan 8.370 nan 0.000 0.437 117 E N 1.412 121.623 120.200 0.018 0.000 2.047 117 E HA -0.121 4.230 4.350 0.002 0.000 0.191 117 E C 1.959 178.477 176.600 -0.137 0.000 0.987 117 E CA 0.802 57.215 56.400 0.023 0.000 0.799 117 E CB 0.115 29.914 29.700 0.165 0.000 0.752 117 E HN 0.322 nan 8.360 nan 0.000 0.449 118 V N 1.729 121.507 119.914 -0.226 0.000 2.307 118 V HA -0.205 3.916 4.120 0.002 0.000 0.245 118 V C 2.184 178.150 176.094 -0.214 0.000 1.045 118 V CA 1.605 63.681 62.300 -0.373 0.000 1.024 118 V CB -0.392 31.255 31.823 -0.294 0.000 0.651 118 V HN 0.198 nan 8.190 nan 0.000 0.449 119 E N 0.662 120.793 120.200 -0.114 0.000 2.110 119 E HA -0.158 4.193 4.350 0.002 0.000 0.193 119 E C 2.337 178.899 176.600 -0.064 0.000 0.988 119 E CA 1.482 57.843 56.400 -0.064 0.000 0.804 119 E CB -0.703 28.979 29.700 -0.031 0.000 0.745 119 E HN 0.616 nan 8.360 nan 0.000 0.458 120 G N 1.343 110.103 108.800 -0.067 0.000 2.422 120 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 120 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 120 G C 1.622 176.469 174.900 -0.088 0.000 1.146 120 G CA 0.700 45.767 45.100 -0.055 0.000 0.769 120 G HN 0.230 nan 8.290 nan 0.000 0.547 121 L N 0.492 121.635 121.223 -0.133 0.000 2.093 121 L HA 0.168 4.508 4.340 0.002 0.000 0.208 121 L C 2.661 179.382 176.870 -0.249 0.000 1.085 121 L CA 1.780 56.510 54.840 -0.183 0.000 0.755 121 L CB -0.492 41.440 42.059 -0.213 0.000 0.904 121 L HN 0.117 nan 8.230 nan 0.000 0.435 122 K N -0.693 119.588 120.400 -0.199 0.000 2.063 122 K HA -0.235 4.086 4.320 0.002 0.000 0.208 122 K C 2.284 178.832 176.600 -0.087 0.000 1.048 122 K CA 1.755 57.953 56.287 -0.149 0.000 0.928 122 K CB -0.270 32.242 32.500 0.021 0.000 0.713 122 K HN 0.308 nan 8.250 nan 0.000 0.442 123 R N 1.201 121.668 120.500 -0.055 0.000 2.070 123 R HA -0.127 4.214 4.340 0.002 0.000 0.233 123 R C 2.206 178.474 176.300 -0.053 0.000 1.137 123 R CA 1.373 57.461 56.100 -0.020 0.000 0.945 123 R CB -0.300 29.990 30.300 -0.016 0.000 0.845 123 R HN 0.110 nan 8.270 nan 0.000 0.430 124 L N 0.307 121.466 121.223 -0.106 0.000 2.131 124 L HA -0.177 4.164 4.340 0.002 0.000 0.210 124 L C 2.665 179.418 176.870 -0.194 0.000 1.092 124 L CA 0.833 55.598 54.840 -0.125 0.000 0.759 124 L CB -0.271 41.712 42.059 -0.128 0.000 0.903 124 L HN 0.300 nan 8.230 nan 0.000 0.435 125 M N -0.713 118.679 119.600 -0.348 0.000 2.117 125 M HA -0.167 4.314 4.480 0.002 0.000 0.262 125 M C 2.363 178.551 176.300 -0.187 0.000 1.065 125 M CA 1.936 56.880 55.300 -0.594 0.000 1.114 125 M CB -1.348 30.349 32.600 -1.506 0.000 1.361 125 M HN 0.237 nan 8.290 nan 0.000 0.408 126 T N -0.016 114.580 114.554 0.069 0.000 2.867 126 T HA -0.116 4.235 4.350 0.002 0.000 0.268 126 T C 1.686 176.471 174.700 0.142 0.000 1.057 126 T CA 1.131 63.407 62.100 0.294 0.000 1.136 126 T CB -0.178 68.859 68.868 0.282 0.000 0.874 126 T HN 0.478 nan 8.240 nan 0.000 0.466 127 E N 0.385 120.614 120.200 0.047 0.000 2.152 127 E HA 0.007 4.358 4.350 0.002 0.000 0.192 127 E C 1.914 178.519 176.600 0.009 0.000 0.983 127 E CA 0.812 57.226 56.400 0.023 0.000 0.818 127 E CB -0.094 29.603 29.700 -0.006 0.000 0.758 127 E HN 0.518 nan 8.360 nan 0.000 0.467 128 I N -0.235 120.318 120.570 -0.029 0.000 2.729 128 I HA -0.084 4.087 4.170 0.002 0.000 0.256 128 I C 1.772 177.883 176.117 -0.011 0.000 1.115 128 I CA 0.694 61.951 61.300 -0.072 0.000 1.446 128 I CB 0.302 38.194 38.000 -0.181 0.000 1.176 128 I HN -0.006 nan 8.210 nan 0.000 0.446 129 L N 0.295 121.552 121.223 0.057 0.000 2.858 129 L HA 0.357 4.698 4.340 0.002 0.000 0.251 129 L C 1.050 178.177 176.870 0.428 0.000 1.149 129 L CA -0.382 54.571 54.840 0.187 0.000 0.955 129 L CB 0.249 42.340 42.059 0.054 0.000 1.289 129 L HN 0.106 nan 8.230 nan 0.000 0.542 130 G N 1.533 110.567 108.800 0.390 0.000 2.398 130 G HA2 0.227 4.188 3.960 0.002 0.000 0.246 130 G HA3 0.227 4.188 3.960 0.002 0.000 0.246 130 G C 0.296 175.325 174.900 0.216 0.000 1.289 130 G CA -0.352 44.975 45.100 0.378 0.000 0.869 130 G HN 0.370 nan 8.290 nan 0.000 0.543 131 R N 2.122 122.701 120.500 0.131 0.000 2.698 131 R HA 0.104 4.445 4.340 0.002 0.000 0.266 131 R C 0.520 176.844 176.300 0.040 0.000 1.026 131 R CA -0.198 55.931 56.100 0.049 0.000 1.102 131 R CB 0.690 30.959 30.300 -0.052 0.000 0.978 131 R HN 0.397 nan 8.270 nan 0.000 0.436 132 Q N 1.018 120.837 119.800 0.030 0.000 2.354 132 Q HA -0.018 4.323 4.340 0.002 0.000 0.203 132 Q C -0.273 175.732 176.000 0.008 0.000 0.933 132 Q CA 1.028 56.847 55.803 0.027 0.000 0.901 132 Q CB -0.059 28.698 28.738 0.031 0.000 1.007 132 Q HN 0.855 nan 8.270 nan 0.000 0.495 133 D N -1.278 119.116 120.400 -0.008 0.000 2.414 133 D HA 0.147 4.788 4.640 0.002 0.000 0.259 133 D C 1.233 177.520 176.300 -0.021 0.000 1.269 133 D CA 0.054 54.043 54.000 -0.018 0.000 1.028 133 D CB 0.066 40.848 40.800 -0.030 0.000 1.093 133 D HN -0.036 nan 8.370 nan 0.000 0.545 134 G N -1.328 107.458 108.800 -0.024 0.000 2.848 134 G HA2 0.107 4.067 3.960 0.002 0.000 0.208 134 G HA3 0.107 4.067 3.960 0.002 0.000 0.208 134 G C 0.204 175.083 174.900 -0.035 0.000 1.152 134 G CA -0.153 44.933 45.100 -0.024 0.000 0.789 134 G HN 0.314 nan 8.290 nan 0.000 0.531 135 V N 2.531 122.416 119.914 -0.049 0.000 2.649 135 V HA 0.271 4.392 4.120 0.002 0.000 0.292 135 V C 0.452 176.502 176.094 -0.074 0.000 1.055 135 V CA -1.180 61.081 62.300 -0.065 0.000 1.023 135 V CB 1.229 33.002 31.823 -0.084 0.000 0.992 135 V HN 0.298 nan 8.190 nan 0.000 0.480 136 L N 3.149 124.325 121.223 -0.078 0.000 2.371 136 L HA 0.609 4.950 4.340 0.002 0.000 0.272 136 L C -0.348 176.433 176.870 -0.149 0.000 1.124 136 L CA -0.799 53.988 54.840 -0.089 0.000 0.816 136 L CB -0.022 41.997 42.059 -0.067 0.000 1.129 136 L HN 0.721 nan 8.230 nan 0.000 0.448 137 Q N 1.648 121.331 119.800 -0.195 0.000 2.368 137 Q HA 0.540 4.881 4.340 0.002 0.000 0.263 137 Q C -0.664 175.076 176.000 -0.434 0.000 1.009 137 Q CA 0.421 56.006 55.803 -0.364 0.000 0.818 137 Q CB 0.840 29.307 28.738 -0.451 0.000 1.239 137 Q HN 0.961 nan 8.270 nan 0.000 0.464 138 D N 3.311 123.495 120.400 -0.360 0.000 2.225 138 D HA 0.364 5.005 4.640 0.002 0.000 0.248 138 D C -1.173 174.937 176.300 -0.315 0.000 1.096 138 D CA -0.430 53.424 54.000 -0.244 0.000 0.863 138 D CB 0.491 41.222 40.800 -0.115 0.000 1.156 138 D HN 0.580 nan 8.370 nan 0.000 0.450 139 W N 1.255 122.559 121.300 0.007 0.000 2.361 139 W HA 0.460 5.121 4.660 0.001 0.000 0.309 139 W C -0.302 176.213 176.519 -0.007 0.000 1.122 139 W CA -0.930 56.420 57.345 0.009 0.000 1.208 139 W CB 1.815 31.271 29.460 -0.005 0.000 1.246 139 W HN 0.330 nan 8.180 nan 0.000 0.490 140 V N 6.632 126.682 119.914 0.227 0.000 2.270 140 V HA 0.220 4.341 4.120 0.002 0.000 0.263 140 V C 0.022 176.186 176.094 0.117 0.000 1.066 140 V CA -0.764 61.615 62.300 0.131 0.000 0.857 140 V CB -0.418 31.461 31.823 0.092 0.000 1.099 140 V HN 0.468 nan 8.190 nan 0.000 0.476 141 I N 0.518 121.129 120.570 0.068 0.000 2.354 141 I HA 0.653 4.824 4.170 0.002 0.000 0.292 141 I C -0.105 176.013 176.117 0.001 0.000 0.989 141 I CA 0.160 61.466 61.300 0.011 0.000 1.188 141 I CB 1.763 39.696 38.000 -0.112 0.000 1.342 141 I HN 0.258 nan 8.210 nan 0.000 0.457 142 D N 3.759 124.197 120.400 0.063 0.000 3.050 142 D HA 0.130 4.771 4.640 0.002 0.000 0.281 142 D C -0.552 175.863 176.300 0.192 0.000 1.246 142 D CA 0.581 54.636 54.000 0.092 0.000 1.073 142 D CB 0.259 41.108 40.800 0.083 0.000 1.382 142 D HN 0.661 nan 8.370 nan 0.000 0.433 143 D N 0.459 120.995 120.400 0.226 0.000 2.249 143 D HA 0.207 4.848 4.640 0.002 0.000 0.246 143 D C -0.359 176.147 176.300 0.343 0.000 1.114 143 D CA -0.252 53.920 54.000 0.286 0.000 0.854 143 D CB 1.690 42.691 40.800 0.335 0.000 1.132 143 D HN -0.002 nan 8.370 nan 0.000 0.461 144 C N 4.082 123.531 119.300 0.249 0.000 2.499 144 C HA 0.400 4.861 4.460 0.002 0.000 0.386 144 C C 1.436 176.435 174.990 0.013 0.000 1.293 144 C CA -0.432 58.556 59.018 -0.049 0.000 1.884 144 C CB -1.470 26.185 27.740 -0.142 0.000 2.509 144 C HN 0.789 nan 8.230 nan 0.000 0.566 145 I N 3.938 124.493 120.570 -0.025 0.000 4.139 145 I HA 0.571 4.742 4.170 0.002 0.000 0.335 145 I C 0.601 176.737 176.117 0.033 0.000 1.327 145 I CA 0.301 61.648 61.300 0.079 0.000 1.112 145 I CB 0.025 38.150 38.000 0.209 0.000 1.058 145 I HN 0.761 nan 8.210 nan 0.000 0.396 146 G N 0.879 109.654 108.800 -0.042 0.000 2.411 146 G HA2 0.304 4.265 3.960 0.002 0.000 0.295 146 G HA3 0.304 4.265 3.960 0.002 0.000 0.295 146 G C -2.240 172.601 174.900 -0.099 0.000 1.542 146 G CA -0.721 44.366 45.100 -0.021 0.000 0.814 146 G HN 0.063 nan 8.290 nan 0.000 0.557 147 N N -0.336 118.247 118.700 -0.196 0.000 2.296 147 N HA 0.558 5.299 4.740 0.002 0.000 0.294 147 N C -1.679 173.491 175.510 -0.567 0.000 1.033 147 N CA -0.270 52.563 53.050 -0.362 0.000 0.839 147 N CB 2.329 40.596 38.487 -0.365 0.000 1.395 147 N HN 0.495 nan 8.380 nan 0.000 0.479 148 W N 1.356 122.341 121.300 -0.525 0.000 2.739 148 W HA 0.489 5.150 4.660 0.002 0.000 0.331 148 W C -0.575 175.737 176.519 -0.346 0.000 1.049 148 W CA -0.607 56.564 57.345 -0.289 0.000 1.234 148 W CB 1.441 30.786 29.460 -0.192 0.000 1.404 148 W HN 0.241 nan 8.180 nan 0.000 0.477 149 W N 3.239 124.666 121.300 0.210 0.000 2.573 149 W HA 0.491 5.152 4.660 0.002 0.000 0.326 149 W C 0.002 176.589 176.519 0.112 0.000 1.049 149 W CA -1.310 56.128 57.345 0.155 0.000 1.220 149 W CB 1.940 31.449 29.460 0.083 0.000 1.373 149 W HN 0.072 nan 8.180 nan 0.000 0.507 150 R N 4.762 125.427 120.500 0.275 0.000 2.215 150 R HA 0.180 4.520 4.340 0.002 0.000 0.336 150 R C -1.402 174.949 176.300 0.085 0.000 0.996 150 R CA -1.384 54.803 56.100 0.145 0.000 0.847 150 R CB 1.507 31.862 30.300 0.092 0.000 1.127 150 R HN 0.105 nan 8.270 nan 0.000 0.465 151 P HA -0.058 nan 4.420 nan 0.000 0.218 151 P C -0.733 176.464 177.300 -0.173 0.000 1.152 151 P CA 0.965 64.051 63.100 -0.024 0.000 0.826 151 P CB 0.426 32.149 31.700 0.039 0.000 0.790 152 N N -1.729 116.870 118.700 -0.168 0.000 2.577 152 N HA 0.361 5.101 4.740 0.002 0.000 0.285 152 N C -0.897 174.418 175.510 -0.324 0.000 1.309 152 N CA -0.756 52.118 53.050 -0.294 0.000 0.798 152 N CB 0.566 38.979 38.487 -0.123 0.000 1.463 152 N HN -0.258 nan 8.380 nan 0.000 0.518 153 F N 1.063 120.952 119.950 -0.103 0.000 2.668 153 F HA 0.237 4.765 4.527 0.001 0.000 0.365 153 F C 0.273 175.788 175.800 -0.475 0.000 1.165 153 F CA 0.280 58.225 58.000 -0.091 0.000 1.344 153 F CB -0.857 38.117 39.000 -0.042 0.000 1.658 153 F HN 0.220 nan 8.300 nan 0.000 0.620 154 E N -0.142 119.856 120.200 -0.337 0.000 2.449 154 E HA 0.258 4.609 4.350 0.002 0.000 0.278 154 E C -1.961 174.539 176.600 -0.167 0.000 0.992 154 E CA -1.980 54.093 56.400 -0.546 0.000 0.807 154 E CB 1.902 31.461 29.700 -0.234 0.000 1.350 154 E HN -0.134 nan 8.360 nan 0.000 0.462 155 P HA -0.008 nan 4.420 nan 0.000 0.217 155 P C -2.246 175.077 177.300 0.039 0.000 1.150 155 P CA 0.809 64.010 63.100 0.168 0.000 0.832 155 P CB -0.863 30.919 31.700 0.135 0.000 0.787 156 P HA 0.078 nan 4.420 nan 0.000 0.265 156 P C -0.437 176.675 177.300 -0.314 0.000 1.193 156 P CA 0.818 63.806 63.100 -0.187 0.000 0.765 156 P CB 0.243 31.892 31.700 -0.086 0.000 0.823 157 Q N 1.576 121.068 119.800 -0.514 0.000 2.397 157 Q HA 0.583 4.924 4.340 0.002 0.000 0.275 157 Q C -1.243 174.496 176.000 -0.435 0.000 1.090 157 Q CA -0.596 55.024 55.803 -0.305 0.000 0.809 157 Q CB 2.014 30.731 28.738 -0.034 0.000 1.362 157 Q HN 0.396 nan 8.270 nan 0.000 0.431 158 Y N -0.058 120.394 120.300 0.253 0.000 2.553 158 Y HA 0.364 4.915 4.550 0.002 0.000 0.347 158 Y C -2.015 173.620 175.900 -0.441 0.000 1.019 158 Y CA -2.414 55.599 58.100 -0.145 0.000 1.032 158 Y CB 1.467 39.549 38.460 -0.631 0.000 1.284 158 Y HN 0.473 nan 8.280 nan 0.000 0.466 159 P HA 0.076 nan 4.420 nan 0.000 0.249 159 P C -1.477 175.796 177.300 -0.044 0.000 1.593 159 P CA 0.553 63.158 63.100 -0.825 0.000 0.896 159 P CB -0.455 30.684 31.700 -0.934 0.000 1.581 160 Y N -3.259 117.157 120.300 0.193 0.000 2.741 160 Y HA 0.497 5.048 4.550 0.002 0.000 0.339 160 Y C -1.242 174.622 175.900 -0.060 0.000 1.226 160 Y CA -1.801 56.318 58.100 0.032 0.000 1.072 160 Y CB 0.161 38.580 38.460 -0.067 0.000 1.331 160 Y HN -0.347 nan 8.280 nan 0.000 0.453 161 I N 3.292 123.760 120.570 -0.170 0.000 2.312 161 I HA 0.412 4.583 4.170 0.002 0.000 0.290 161 I C -2.344 173.754 176.117 -0.032 0.000 1.008 161 I CA -1.892 59.261 61.300 -0.246 0.000 1.226 161 I CB 1.290 38.945 38.000 -0.576 0.000 1.371 161 I HN 0.382 nan 8.210 nan 0.000 0.468 162 P HA -0.010 nan 4.420 nan 0.000 0.265 162 P C 0.587 177.869 177.300 -0.030 0.000 1.187 162 P CA -0.036 63.093 63.100 0.048 0.000 0.766 162 P CB 0.839 32.555 31.700 0.025 0.000 0.820 163 A N 2.964 125.805 122.820 0.036 0.000 2.131 163 A HA -0.202 4.119 4.320 0.002 0.000 0.220 163 A C 1.522 179.126 177.584 0.033 0.000 1.158 163 A CA 1.508 53.547 52.037 0.003 0.000 0.665 163 A CB -1.146 17.852 19.000 -0.002 0.000 0.795 163 A HN 0.788 nan 8.150 nan 0.000 0.460 164 H N -2.261 116.778 119.070 -0.052 0.000 2.586 164 H HA 0.331 4.888 4.556 0.001 0.000 0.273 164 H C -0.096 175.209 175.328 -0.038 0.000 0.997 164 H CA -0.487 55.536 56.048 -0.041 0.000 1.177 164 H CB -0.244 29.497 29.762 -0.035 0.000 1.471 164 H HN 0.244 nan 8.280 nan 0.000 0.538 165 I N 3.243 123.539 120.570 -0.457 0.000 2.336 165 I HA 0.062 4.232 4.170 0.002 0.000 0.292 165 I C 1.223 177.224 176.117 -0.194 0.000 0.991 165 I CA 0.067 61.145 61.300 -0.371 0.000 1.227 165 I CB 1.831 39.594 38.000 -0.394 0.000 1.366 165 I HN 0.232 nan 8.210 nan 0.000 0.466 166 T N 2.389 116.869 114.554 -0.124 0.000 2.999 166 T HA 0.204 4.555 4.350 0.002 0.000 0.247 166 T C 0.749 175.427 174.700 -0.036 0.000 1.012 166 T CA 0.022 62.078 62.100 -0.072 0.000 1.048 166 T CB 0.272 69.120 68.868 -0.033 0.000 1.020 166 T HN 0.400 nan 8.240 nan 0.000 0.478 167 K N 2.813 123.207 120.400 -0.010 0.000 2.499 167 K HA 0.423 4.744 4.320 0.002 0.000 0.215 167 K C -3.001 173.615 176.600 0.028 0.000 1.041 167 K CA -1.983 54.353 56.287 0.083 0.000 1.031 167 K CB 1.485 34.106 32.500 0.203 0.000 1.479 167 K HN 0.231 nan 8.250 nan 0.000 0.518 168 P HA 0.005 nan 4.420 nan 0.000 0.269 168 P C 0.282 177.598 177.300 0.025 0.000 1.215 168 P CA -0.302 62.814 63.100 0.026 0.000 0.780 168 P CB 0.862 32.667 31.700 0.175 0.000 0.898 169 K N 0.709 121.018 120.400 -0.152 0.000 2.166 169 K HA 0.066 4.387 4.320 0.002 0.000 0.201 169 K C 0.688 177.335 176.600 0.079 0.000 1.052 169 K CA 1.095 57.219 56.287 -0.270 0.000 0.969 169 K CB 0.191 32.257 32.500 -0.724 0.000 0.761 169 K HN 0.550 nan 8.250 nan 0.000 0.459 170 E N 0.154 120.426 120.200 0.121 0.000 2.317 170 E HA 0.165 4.516 4.350 0.002 0.000 0.270 170 E C -1.435 175.290 176.600 0.210 0.000 0.885 170 E CA -0.485 56.013 56.400 0.163 0.000 0.760 170 E CB 1.566 31.331 29.700 0.107 0.000 1.227 170 E HN 0.156 nan 8.360 nan 0.000 0.434 171 H N 4.100 123.174 119.070 0.007 0.000 2.646 171 H HA 0.320 4.877 4.556 0.002 0.000 0.328 171 H C -1.263 173.936 175.328 -0.217 0.000 0.998 171 H CA -0.756 55.153 56.048 -0.232 0.000 1.225 171 H CB 1.256 30.938 29.762 -0.135 0.000 1.457 171 H HN 0.317 nan 8.280 nan 0.000 0.505 172 K N 4.856 124.972 120.400 -0.474 0.000 2.159 172 K HA 0.274 4.595 4.320 0.002 0.000 0.266 172 K C -1.072 175.196 176.600 -0.553 0.000 0.975 172 K CA -0.741 55.309 56.287 -0.395 0.000 0.865 172 K CB 1.150 33.548 32.500 -0.169 0.000 1.087 172 K HN 0.526 nan 8.250 nan 0.000 0.446 173 K N 4.241 124.374 120.400 -0.444 0.000 2.426 173 K HA 0.354 4.675 4.320 0.002 0.000 0.254 173 K C -1.595 174.794 176.600 -0.352 0.000 0.936 173 K CA -0.769 55.251 56.287 -0.445 0.000 0.801 173 K CB 0.947 33.180 32.500 -0.446 0.000 1.139 173 K HN 0.322 nan 8.250 nan 0.000 0.424 174 L N 4.937 125.928 121.223 -0.386 0.000 2.307 174 L HA 0.534 4.875 4.340 0.002 0.000 0.284 174 L C -1.157 175.448 176.870 -0.441 0.000 1.023 174 L CA -0.089 54.592 54.840 -0.266 0.000 0.810 174 L CB 0.930 42.939 42.059 -0.084 0.000 1.231 174 L HN 0.519 nan 8.230 nan 0.000 0.423 175 F N 3.023 122.962 119.950 -0.018 0.000 2.532 175 F HA 0.514 5.042 4.527 0.001 0.000 0.321 175 F C -0.045 175.747 175.800 -0.013 0.000 1.089 175 F CA -0.737 57.262 58.000 -0.002 0.000 0.926 175 F CB 1.765 40.750 39.000 -0.025 0.000 1.168 175 F HN 0.210 nan 8.300 nan 0.000 0.459 176 L N 3.885 125.223 121.223 0.191 0.000 2.319 176 L HA 0.569 4.910 4.340 0.002 0.000 0.280 176 L C -1.039 175.865 176.870 0.056 0.000 1.099 176 L CA -0.437 54.435 54.840 0.054 0.000 0.828 176 L CB 0.640 42.629 42.059 -0.116 0.000 1.150 176 L HN 0.396 nan 8.230 nan 0.000 0.442 177 V N 5.461 125.394 119.914 0.032 0.000 2.328 177 V HA 0.239 4.360 4.120 0.002 0.000 0.278 177 V C -0.054 176.088 176.094 0.079 0.000 1.021 177 V CA -0.584 61.754 62.300 0.063 0.000 0.838 177 V CB 1.146 33.002 31.823 0.055 0.000 0.999 177 V HN 0.744 nan 8.190 nan 0.000 0.447 178 Q N 4.939 124.793 119.800 0.090 0.000 2.286 178 Q HA 0.364 4.705 4.340 0.002 0.000 0.265 178 Q C -0.592 175.505 176.000 0.163 0.000 1.080 178 Q CA -0.041 55.826 55.803 0.107 0.000 0.906 178 Q CB 0.849 29.641 28.738 0.089 0.000 1.227 178 Q HN 0.616 nan 8.270 nan 0.000 0.409 179 L N 2.017 123.353 121.223 0.189 0.000 2.417 179 L HA 0.199 4.540 4.340 0.002 0.000 0.268 179 L C 1.002 178.031 176.870 0.265 0.000 1.158 179 L CA -0.338 54.636 54.840 0.224 0.000 0.819 179 L CB 0.203 42.363 42.059 0.168 0.000 1.112 179 L HN 0.643 nan 8.230 nan 0.000 0.458 180 Q N 1.272 121.171 119.800 0.165 0.000 2.397 180 Q HA 0.050 4.391 4.340 0.002 0.000 0.193 180 Q C 1.057 176.963 176.000 -0.156 0.000 1.083 180 Q CA 0.511 56.339 55.803 0.041 0.000 1.108 180 Q CB 0.094 28.801 28.738 -0.053 0.000 1.172 180 Q HN 0.790 nan 8.270 nan 0.000 0.617 181 E N -0.447 119.436 120.200 -0.529 0.000 2.077 181 E HA -0.093 4.258 4.350 0.002 0.000 0.193 181 E C -0.333 175.810 176.600 -0.762 0.000 0.989 181 E CA 1.296 57.015 56.400 -1.136 0.000 0.800 181 E CB 0.167 29.417 29.700 -0.751 0.000 0.746 181 E HN 0.486 nan 8.360 nan 0.000 0.452 182 K N -0.851 119.277 120.400 -0.453 0.000 2.501 182 K HA 0.633 4.954 4.320 0.002 0.000 0.252 182 K C -1.630 174.809 176.600 -0.267 0.000 0.934 182 K CA -0.508 55.529 56.287 -0.416 0.000 0.797 182 K CB 2.350 34.638 32.500 -0.353 0.000 1.270 182 K HN 0.054 nan 8.250 nan 0.000 0.431 183 A N 2.044 124.717 122.820 -0.245 0.000 2.594 183 A HA 0.669 4.990 4.320 0.002 0.000 0.295 183 A C -2.202 174.992 177.584 -0.649 0.000 1.071 183 A CA -0.660 51.125 52.037 -0.421 0.000 0.685 183 A CB 1.450 20.161 19.000 -0.481 0.000 1.285 183 A HN 0.479 nan 8.150 nan 0.000 0.405 184 L N 1.374 122.157 121.223 -0.734 0.000 2.313 184 L HA 0.899 5.240 4.340 0.002 0.000 0.283 184 L C -1.662 174.803 176.870 -0.676 0.000 1.013 184 L CA -0.621 53.865 54.840 -0.589 0.000 0.816 184 L CB 0.590 42.461 42.059 -0.314 0.000 1.236 184 L HN 0.550 nan 8.230 nan 0.000 0.419 185 F N 3.165 123.076 119.950 -0.066 0.000 2.598 185 F HA 0.857 5.385 4.527 0.001 0.000 0.327 185 F C 0.181 176.052 175.800 0.117 0.000 1.057 185 F CA -0.744 57.297 58.000 0.070 0.000 0.957 185 F CB 1.915 41.037 39.000 0.203 0.000 1.278 185 F HN 0.550 nan 8.300 nan 0.000 0.484 186 A N 1.311 124.344 122.820 0.354 0.000 2.357 186 A HA 0.723 5.044 4.320 0.002 0.000 0.295 186 A C -1.532 176.174 177.584 0.204 0.000 1.121 186 A CA -0.636 51.539 52.037 0.230 0.000 0.742 186 A CB 0.657 19.747 19.000 0.149 0.000 1.181 186 A HN 0.496 nan 8.150 nan 0.000 0.454 187 V N 4.014 124.039 119.914 0.184 0.000 2.439 187 V HA 0.350 4.471 4.120 0.002 0.000 0.282 187 V C -2.241 173.915 176.094 0.104 0.000 1.039 187 V CA -1.822 60.550 62.300 0.120 0.000 0.913 187 V CB 1.329 33.210 31.823 0.097 0.000 0.983 187 V HN 0.747 nan 8.190 nan 0.000 0.460 188 P HA 0.121 nan 4.420 nan 0.000 0.266 188 P C 0.652 178.008 177.300 0.092 0.000 1.195 188 P CA -0.053 63.113 63.100 0.111 0.000 0.768 188 P CB 0.561 32.386 31.700 0.207 0.000 0.838 189 K N 2.492 122.902 120.400 0.016 0.000 2.103 189 K HA -0.174 4.147 4.320 0.002 0.000 0.207 189 K C 1.461 178.034 176.600 -0.045 0.000 1.048 189 K CA 1.665 57.949 56.287 -0.004 0.000 0.930 189 K CB -0.427 32.066 32.500 -0.011 0.000 0.716 189 K HN 0.580 nan 8.250 nan 0.000 0.444 190 N N 0.179 118.793 118.700 -0.142 0.000 2.520 190 N HA -0.150 4.591 4.740 0.002 0.000 0.185 190 N C -0.016 175.281 175.510 -0.356 0.000 1.068 190 N CA 0.865 53.755 53.050 -0.266 0.000 0.911 190 N CB -0.227 38.009 38.487 -0.418 0.000 0.961 190 N HN 0.179 nan 8.380 nan 0.000 0.446 191 Y N -0.213 120.048 120.300 -0.064 0.000 2.528 191 Y HA 0.448 4.999 4.550 0.002 0.000 0.335 191 Y C 0.366 176.235 175.900 -0.053 0.000 1.093 191 Y CA -0.942 57.124 58.100 -0.056 0.000 1.134 191 Y CB 1.793 40.217 38.460 -0.060 0.000 1.253 191 Y HN -0.351 nan 8.280 nan 0.000 0.478 192 K N 1.937 122.410 120.400 0.122 0.000 2.316 192 K HA 0.580 4.901 4.320 0.002 0.000 0.251 192 K C -1.417 175.181 176.600 -0.002 0.000 0.934 192 K CA -0.876 55.432 56.287 0.036 0.000 0.802 192 K CB 2.321 34.830 32.500 0.015 0.000 1.171 192 K HN 0.604 nan 8.250 nan 0.000 0.426 193 L N 2.297 123.460 121.223 -0.100 0.000 2.282 193 L HA 0.623 4.964 4.340 0.002 0.000 0.288 193 L C -0.532 176.225 176.870 -0.190 0.000 1.033 193 L CA -0.482 54.234 54.840 -0.206 0.000 0.807 193 L CB 1.246 43.037 42.059 -0.447 0.000 1.209 193 L HN 0.623 nan 8.230 nan 0.000 0.423 194 V N 2.076 121.932 119.914 -0.096 0.000 2.735 194 V HA 0.879 5.000 4.120 0.002 0.000 0.310 194 V C -0.145 175.917 176.094 -0.054 0.000 1.061 194 V CA -0.793 61.485 62.300 -0.036 0.000 0.913 194 V CB 1.555 33.433 31.823 0.090 0.000 1.005 194 V HN 0.824 nan 8.190 nan 0.000 0.428 195 A N 3.085 125.895 122.820 -0.016 0.000 2.366 195 A HA 0.849 5.170 4.320 0.002 0.000 0.322 195 A C 0.451 178.052 177.584 0.029 0.000 1.397 195 A CA 0.042 52.100 52.037 0.036 0.000 0.984 195 A CB -0.038 19.021 19.000 0.099 0.000 1.149 195 A HN 1.967 nan 8.150 nan 0.000 0.540 196 A N 5.638 128.369 122.820 -0.148 0.000 2.269 196 A HA 0.691 5.011 4.320 0.002 0.000 0.302 196 A C -2.412 174.819 177.584 -0.589 0.000 1.266 196 A CA -1.641 50.181 52.037 -0.357 0.000 0.894 196 A CB 0.007 18.710 19.000 -0.495 0.000 1.147 196 A HN 0.595 nan 8.150 nan 0.000 0.537 197 P HA 0.096 nan 4.420 nan 0.000 0.272 197 P C 0.857 177.620 177.300 -0.895 0.000 1.223 197 P CA -0.258 62.050 63.100 -1.320 0.000 0.784 197 P CB 0.804 31.553 31.700 -1.585 0.000 0.923 198 L N 1.538 122.414 121.223 -0.578 0.000 2.131 198 L HA -0.188 4.153 4.340 0.002 0.000 0.210 198 L C 2.413 179.161 176.870 -0.202 0.000 1.092 198 L CA 1.676 56.342 54.840 -0.290 0.000 0.759 198 L CB -0.929 41.075 42.059 -0.091 0.000 0.903 198 L HN 0.387 nan 8.230 nan 0.000 0.435 199 F N -0.148 119.746 119.950 -0.094 0.000 2.365 199 F HA -0.087 4.440 4.527 0.001 0.000 0.300 199 F C 2.283 178.079 175.800 -0.006 0.000 1.090 199 F CA 0.977 58.960 58.000 -0.029 0.000 1.408 199 F CB -0.682 38.298 39.000 -0.034 0.000 1.060 199 F HN -0.026 nan 8.300 nan 0.000 0.534 200 E N 1.314 121.237 120.200 -0.462 0.000 2.158 200 E HA -0.029 4.322 4.350 0.002 0.000 0.191 200 E C 1.823 178.288 176.600 -0.225 0.000 0.982 200 E CA 1.154 57.403 56.400 -0.251 0.000 0.823 200 E CB -0.422 29.018 29.700 -0.433 0.000 0.766 200 E HN 0.573 nan 8.360 nan 0.000 0.468 201 L N -0.498 120.510 121.223 -0.358 0.000 2.209 201 L HA 0.052 4.393 4.340 0.002 0.000 0.207 201 L C 0.720 177.540 176.870 -0.084 0.000 1.094 201 L CA -0.022 54.585 54.840 -0.387 0.000 0.790 201 L CB -0.352 41.439 42.059 -0.448 0.000 0.932 201 L HN 0.139 nan 8.230 nan 0.000 0.447 202 Y N 2.427 122.669 120.300 -0.097 0.000 2.632 202 Y HA -0.110 4.441 4.550 0.001 0.000 0.329 202 Y C 0.735 176.650 175.900 0.026 0.000 1.174 202 Y CA -0.032 58.062 58.100 -0.011 0.000 1.469 202 Y CB -0.067 38.410 38.460 0.027 0.000 1.242 202 Y HN 0.144 nan 8.280 nan 0.000 0.540 203 D N 3.868 123.947 120.400 -0.534 0.000 2.689 203 D HA -0.277 4.364 4.640 0.002 0.000 0.237 203 D C -1.000 175.230 176.300 -0.116 0.000 1.148 203 D CA 1.097 54.860 54.000 -0.395 0.000 0.656 203 D CB -1.277 39.224 40.800 -0.499 0.000 1.050 203 D HN 0.659 nan 8.370 nan 0.000 0.426 204 N N -1.043 117.631 118.700 -0.043 0.000 2.622 204 N HA 0.444 5.185 4.740 0.002 0.000 0.304 204 N C 0.955 176.510 175.510 0.076 0.000 1.844 204 N CA 0.369 53.450 53.050 0.052 0.000 0.886 204 N CB 0.207 38.777 38.487 0.138 0.000 1.366 204 N HN 0.154 nan 8.380 nan 0.000 0.491 205 A N 0.636 123.471 122.820 0.027 0.000 1.933 205 A HA 0.015 4.336 4.320 0.002 0.000 0.218 205 A C -0.480 177.119 177.584 0.024 0.000 1.175 205 A CA 1.302 53.354 52.037 0.026 0.000 0.628 205 A CB -1.002 18.007 19.000 0.015 0.000 0.814 205 A HN 0.335 nan 8.150 nan 0.000 0.444 206 P HA -0.085 nan 4.420 nan 0.000 0.216 206 P C 1.715 179.003 177.300 -0.020 0.000 1.150 206 P CA 1.690 64.794 63.100 0.008 0.000 0.837 206 P CB -0.331 31.375 31.700 0.010 0.000 0.786 207 G N -2.053 106.726 108.800 -0.034 0.000 2.404 207 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 207 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 207 G C 0.875 175.532 174.900 -0.406 0.000 1.174 207 G CA 0.768 45.743 45.100 -0.208 0.000 0.780 207 G HN 0.272 nan 8.290 nan 0.000 0.537 208 Y N -0.463 119.809 120.300 -0.046 0.000 2.452 208 Y HA 0.432 4.983 4.550 0.001 0.000 0.262 208 Y C 1.329 177.172 175.900 -0.094 0.000 1.089 208 Y CA 0.061 58.106 58.100 -0.091 0.000 1.262 208 Y CB 1.089 39.427 38.460 -0.204 0.000 1.236 208 Y HN 0.485 nan 8.280 nan 0.000 0.512 209 G N 0.938 109.761 108.800 0.039 0.000 2.619 209 G HA2 -0.147 3.814 3.960 0.002 0.000 0.686 209 G HA3 -0.147 3.814 3.960 0.002 0.000 0.686 209 G C -2.225 172.628 174.900 -0.077 0.000 1.256 209 G CA -0.545 44.536 45.100 -0.033 0.000 0.826 209 G HN -0.081 nan 8.290 nan 0.000 0.619 210 P HA -0.047 nan 4.420 nan 0.000 0.218 210 P C 1.965 179.094 177.300 -0.285 0.000 1.149 210 P CA 1.417 64.442 63.100 -0.124 0.000 0.817 210 P CB 0.190 31.829 31.700 -0.102 0.000 0.785 211 I N -0.761 119.471 120.570 -0.564 0.000 2.260 211 I HA -0.134 4.037 4.170 0.002 0.000 0.237 211 I C 2.664 178.585 176.117 -0.327 0.000 1.075 211 I CA 0.964 61.786 61.300 -0.797 0.000 1.376 211 I CB -0.583 36.764 38.000 -1.089 0.000 1.107 211 I HN -0.231 nan 8.210 nan 0.000 0.420 212 I N 0.981 121.398 120.570 -0.255 0.000 2.208 212 I HA -0.295 3.876 4.170 0.002 0.000 0.245 212 I C 2.697 178.727 176.117 -0.145 0.000 1.097 212 I CA 1.787 62.981 61.300 -0.176 0.000 1.363 212 I CB -0.382 37.528 38.000 -0.151 0.000 1.051 212 I HN 0.323 nan 8.210 nan 0.000 0.413 213 S N -0.182 115.460 115.700 -0.097 0.000 2.474 213 S HA -0.111 4.360 4.470 0.002 0.000 0.235 213 S C 1.789 176.376 174.600 -0.022 0.000 0.997 213 S CA 0.958 59.116 58.200 -0.069 0.000 0.949 213 S CB -0.515 62.678 63.200 -0.011 0.000 0.766 213 S HN 0.521 nan 8.310 nan 0.000 0.517 214 S N 0.365 116.078 115.700 0.022 0.000 2.597 214 S HA 0.361 4.832 4.470 0.002 0.000 0.224 214 S C 1.321 175.999 174.600 0.130 0.000 0.955 214 S CA -0.459 57.809 58.200 0.113 0.000 0.933 214 S CB -0.545 62.791 63.200 0.226 0.000 0.788 214 S HN 0.481 nan 8.310 nan 0.000 0.488 215 L N 0.981 122.242 121.223 0.064 0.000 2.056 215 L HA 0.058 4.399 4.340 0.002 0.000 0.207 215 L C -0.712 176.225 176.870 0.111 0.000 1.078 215 L CA 0.988 55.872 54.840 0.073 0.000 0.749 215 L CB -1.551 40.506 42.059 -0.003 0.000 0.901 215 L HN 0.254 nan 8.230 nan 0.000 0.433 216 P HA -0.215 nan 4.420 nan 0.000 0.216 216 P C 1.342 178.735 177.300 0.156 0.000 1.154 216 P CA 1.343 64.525 63.100 0.137 0.000 0.865 216 P CB 0.077 31.884 31.700 0.179 0.000 0.789 217 Q N -0.743 119.160 119.800 0.172 0.000 1.990 217 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 217 Q C 2.617 178.679 176.000 0.104 0.000 0.980 217 Q CA 2.037 57.925 55.803 0.143 0.000 0.832 217 Q CB -1.855 26.977 28.738 0.157 0.000 0.897 217 Q HN 0.170 nan 8.270 nan 0.000 0.427 218 L N 0.062 121.355 121.223 0.116 0.000 2.043 218 L HA -0.118 4.223 4.340 0.002 0.000 0.212 218 L C 2.355 179.283 176.870 0.096 0.000 1.075 218 L CA 2.103 56.998 54.840 0.092 0.000 0.752 218 L CB -1.720 40.418 42.059 0.132 0.000 0.891 218 L HN 0.360 nan 8.230 nan 0.000 0.432 219 L N 0.496 121.845 121.223 0.209 0.000 2.376 219 L HA -0.121 4.220 4.340 0.002 0.000 0.219 219 L C 2.982 180.031 176.870 0.297 0.000 1.133 219 L CA 1.195 56.272 54.840 0.395 0.000 0.816 219 L CB -0.464 41.855 42.059 0.433 0.000 0.933 219 L HN 0.731 nan 8.230 nan 0.000 0.449 220 S N 0.628 116.407 115.700 0.132 0.000 2.507 220 S HA -0.186 4.285 4.470 0.002 0.000 0.235 220 S C 1.996 176.553 174.600 -0.071 0.000 0.988 220 S CA 0.667 58.911 58.200 0.074 0.000 0.944 220 S CB -0.324 62.908 63.200 0.054 0.000 0.762 220 S HN 0.597 nan 8.310 nan 0.000 0.526 221 R N -0.422 119.936 120.500 -0.236 0.000 2.193 221 R HA 0.152 4.493 4.340 0.002 0.000 0.213 221 R C -0.320 175.698 176.300 -0.470 0.000 1.055 221 R CA 0.188 56.060 56.100 -0.378 0.000 0.995 221 R CB -0.598 29.406 30.300 -0.494 0.000 0.893 221 R HN 0.401 nan 8.270 nan 0.000 0.459 222 F N 2.538 122.296 119.950 -0.321 0.000 2.443 222 F HA 0.136 4.664 4.527 0.002 0.000 0.353 222 F C 0.805 176.172 175.800 -0.722 0.000 1.101 222 F CA -1.053 56.590 58.000 -0.595 0.000 1.226 222 F CB 0.513 38.939 39.000 -0.956 0.000 1.140 222 F HN 0.053 nan 8.300 nan 0.000 0.557 223 N N 4.320 122.836 118.700 -0.306 0.000 2.555 223 N HA 0.123 4.864 4.740 0.002 0.000 0.244 223 N C -1.229 174.118 175.510 -0.272 0.000 1.114 223 N CA -0.326 52.583 53.050 -0.236 0.000 0.963 223 N CB 0.088 38.510 38.487 -0.109 0.000 1.276 223 N HN 0.235 nan 8.380 nan 0.000 0.510 224 F N 2.760 122.642 119.950 -0.112 0.000 2.443 224 F HA 0.330 4.858 4.527 0.002 0.000 0.353 224 F C 0.674 176.161 175.800 -0.523 0.000 1.101 224 F CA -0.466 57.327 58.000 -0.345 0.000 1.226 224 F CB 0.578 39.278 39.000 -0.499 0.000 1.140 224 F HN 0.285 nan 8.300 nan 0.000 0.557 225 I N 3.534 123.935 120.570 -0.282 0.000 2.336 225 I HA 0.193 4.364 4.170 0.002 0.000 0.292 225 I C -0.910 174.910 176.117 -0.496 0.000 0.991 225 I CA -0.609 60.501 61.300 -0.317 0.000 1.227 225 I CB 0.692 38.600 38.000 -0.153 0.000 1.366 225 I HN 0.315 nan 8.210 nan 0.000 0.466 226 Y N 5.425 125.604 120.300 -0.203 0.000 2.676 226 Y HA 0.343 4.894 4.550 0.002 0.000 0.338 226 Y C 0.416 176.175 175.900 -0.236 0.000 1.057 226 Y CA -0.761 57.054 58.100 -0.475 0.000 1.314 226 Y CB -0.349 37.696 38.460 -0.693 0.000 1.164 226 Y HN 0.449 nan 8.280 nan 0.000 0.509 227 N N 4.223 122.891 118.700 -0.054 0.000 2.520 227 N HA 0.274 5.015 4.740 0.002 0.000 0.273 227 N C -0.422 175.245 175.510 0.262 0.000 1.155 227 N CA -0.172 52.914 53.050 0.060 0.000 0.967 227 N CB 1.490 39.936 38.487 -0.070 0.000 1.092 227 N HN 0.490 nan 8.380 nan 0.000 0.457 228 L N -0.169 121.174 121.223 0.200 0.000 2.387 228 L HA 0.284 4.625 4.340 0.002 0.000 0.266 228 L C 1.059 178.018 176.870 0.148 0.000 1.059 228 L CA -0.931 54.017 54.840 0.181 0.000 0.801 228 L CB 0.587 42.719 42.059 0.121 0.000 1.223 228 L HN 0.467 nan 8.230 nan 0.000 0.456 229 E N -0.030 120.226 120.200 0.094 0.000 2.392 229 E HA 0.085 4.436 4.350 0.002 0.000 0.259 229 E C -0.454 176.195 176.600 0.081 0.000 1.108 229 E CA -0.186 56.259 56.400 0.075 0.000 0.916 229 E CB 0.736 30.450 29.700 0.023 0.000 0.989 229 E HN 0.517 nan 8.360 nan 0.000 0.432 230 H N 0.000 119.066 119.070 -0.007 0.000 2.539 230 H HA 0.000 4.557 4.556 0.001 0.000 0.296 230 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 230 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496