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 2ifa_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNFLDLQKQR RSIYALGKTV DLSKAELVAL IQNAIKQAPS AFNSQTSRAL DATA SEQUENCE VLFGQDSQDF WNKIAYSELE KVTPAEAFAG TKAKLESFAA GVGTILLFED DATA SEQUENCE QAVVRNLEEN FPLYAENFQP WSEQAHGIAL YAIWLALAEQ NIGXSVQHYN DATA SEQUENCE PLVDAQVAEK YDLPTNWKXR AQIPFGSIEA PAGEKEFXAD QERFKVFGDL DATA SEQUENCE E 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 N N 2.151 120.869 118.700 0.030 0.000 2.290 3 N HA 0.267 5.007 4.740 0.001 0.000 0.269 3 N C 0.837 176.413 175.510 0.111 0.000 1.295 3 N CA -0.558 52.532 53.050 0.068 0.000 0.932 3 N CB -0.165 38.359 38.487 0.061 0.000 1.128 3 N HN 0.356 nan 8.380 nan 0.000 0.532 4 F N -0.690 119.248 119.950 -0.021 0.000 2.186 4 F HA 0.108 4.635 4.527 0.001 0.000 0.299 4 F C 1.812 177.602 175.800 -0.017 0.000 1.090 4 F CA 0.799 58.786 58.000 -0.022 0.000 1.307 4 F CB -0.209 38.782 39.000 -0.015 0.000 1.019 4 F HN 0.281 nan 8.300 nan 0.000 0.489 5 L N 0.322 121.487 121.223 -0.096 0.000 2.127 5 L HA -0.230 4.110 4.340 0.001 0.000 0.211 5 L C 1.970 178.727 176.870 -0.188 0.000 1.089 5 L CA 1.773 56.500 54.840 -0.188 0.000 0.757 5 L CB -1.340 40.677 42.059 -0.071 0.000 0.899 5 L HN 0.173 nan 8.230 nan 0.000 0.434 6 D N -0.563 119.765 120.400 -0.121 0.000 2.084 6 D HA -0.199 4.442 4.640 0.001 0.000 0.194 6 D C 2.161 178.380 176.300 -0.135 0.000 0.990 6 D CA 0.842 54.785 54.000 -0.096 0.000 0.826 6 D CB -0.123 40.646 40.800 -0.051 0.000 0.971 6 D HN 0.170 nan 8.370 nan 0.000 0.453 7 L N 1.259 122.382 121.223 -0.167 0.000 2.042 7 L HA -0.192 4.148 4.340 0.001 0.000 0.210 7 L C 2.237 178.935 176.870 -0.287 0.000 1.076 7 L CA 1.677 56.404 54.840 -0.188 0.000 0.749 7 L CB -0.609 41.362 42.059 -0.147 0.000 0.893 7 L HN 0.005 nan 8.230 nan 0.000 0.432 8 Q N -0.630 118.899 119.800 -0.452 0.000 2.096 8 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 8 Q C 2.130 178.005 176.000 -0.208 0.000 0.982 8 Q CA 1.983 57.553 55.803 -0.389 0.000 0.850 8 Q CB -0.133 28.345 28.738 -0.433 0.000 0.901 8 Q HN 0.545 nan 8.270 nan 0.000 0.422 9 K N 0.257 120.560 120.400 -0.161 0.000 2.288 9 K HA -0.120 4.200 4.320 0.001 0.000 0.201 9 K C 1.932 178.483 176.600 -0.082 0.000 1.048 9 K CA 0.820 57.055 56.287 -0.086 0.000 0.956 9 K CB 0.101 32.565 32.500 -0.060 0.000 0.746 9 K HN 0.286 nan 8.250 nan 0.000 0.461 10 Q N 0.428 120.166 119.800 -0.103 0.000 2.269 10 Q HA -0.017 4.324 4.340 0.001 0.000 0.201 10 Q C 0.765 176.708 176.000 -0.096 0.000 0.946 10 Q CA 0.241 55.997 55.803 -0.078 0.000 0.877 10 Q CB 0.162 28.860 28.738 -0.067 0.000 0.963 10 Q HN 0.104 nan 8.270 nan 0.000 0.472 11 R N 1.780 122.183 120.500 -0.162 0.000 2.296 11 R HA 0.094 4.434 4.340 0.001 0.000 0.323 11 R C -0.725 175.398 176.300 -0.295 0.000 1.067 11 R CA 0.251 56.202 56.100 -0.249 0.000 0.946 11 R CB 0.340 30.406 30.300 -0.389 0.000 0.991 11 R HN -0.018 nan 8.270 nan 0.000 0.448 12 R N 1.767 122.145 120.500 -0.204 0.000 2.869 12 R HA 0.275 4.616 4.340 0.001 0.000 0.263 12 R C -0.796 175.517 176.300 0.023 0.000 1.066 12 R CA -0.977 55.036 56.100 -0.145 0.000 0.960 12 R CB 1.776 32.047 30.300 -0.050 0.000 1.221 12 R HN 0.496 nan 8.270 nan 0.000 0.474 13 S N 1.784 117.523 115.700 0.064 0.000 2.400 13 S HA 0.311 4.781 4.470 0.001 0.000 0.295 13 S C 0.317 174.794 174.600 -0.205 0.000 1.113 13 S CA -0.469 57.791 58.200 0.099 0.000 1.064 13 S CB -0.084 63.125 63.200 0.014 0.000 0.990 13 S HN 0.201 nan 8.310 nan 0.000 0.502 14 I N 4.423 124.926 120.570 -0.113 0.000 2.337 14 I HA 0.149 4.319 4.170 0.001 0.000 0.291 14 I C 0.130 176.128 176.117 -0.199 0.000 1.046 14 I CA -0.103 61.138 61.300 -0.099 0.000 1.324 14 I CB 0.113 38.132 38.000 0.031 0.000 1.409 14 I HN 0.642 nan 8.210 nan 0.000 0.494 15 Y N 4.126 124.496 120.300 0.116 0.000 2.497 15 Y HA 0.280 4.831 4.550 0.000 0.000 0.265 15 Y C 1.525 177.456 175.900 0.052 0.000 1.111 15 Y CA -0.123 58.042 58.100 0.108 0.000 1.288 15 Y CB 0.268 38.782 38.460 0.089 0.000 1.082 15 Y HN 0.615 nan 8.280 nan 0.000 0.536 16 A N 1.602 124.516 122.820 0.157 0.000 2.621 16 A HA 0.537 4.858 4.320 0.001 0.000 0.329 16 A C -0.482 177.138 177.584 0.060 0.000 1.458 16 A CA -0.317 51.772 52.037 0.086 0.000 1.052 16 A CB -0.878 18.165 19.000 0.072 0.000 1.142 16 A HN 0.264 nan 8.150 nan 0.000 0.523 17 L N 1.828 123.079 121.223 0.046 0.000 2.352 17 L HA 0.814 5.154 4.340 0.001 0.000 0.269 17 L C 0.851 177.730 176.870 0.015 0.000 1.034 17 L CA -0.606 54.254 54.840 0.034 0.000 0.806 17 L CB 2.010 44.087 42.059 0.030 0.000 1.244 17 L HN 0.663 nan 8.230 nan 0.000 0.447 18 G N 0.005 108.815 108.800 0.017 0.000 2.818 18 G HA2 0.480 4.441 3.960 0.001 0.000 0.286 18 G HA3 0.480 4.441 3.960 0.001 0.000 0.286 18 G C -0.545 174.359 174.900 0.007 0.000 1.364 18 G CA -0.491 44.615 45.100 0.010 0.000 0.938 18 G HN 0.573 nan 8.290 nan 0.000 0.490 19 K N -0.279 120.126 120.400 0.007 0.000 2.498 19 K HA 0.159 4.479 4.320 0.001 0.000 0.207 19 K C 0.471 177.081 176.600 0.018 0.000 1.033 19 K CA -0.034 56.258 56.287 0.008 0.000 1.138 19 K CB 1.082 33.586 32.500 0.007 0.000 0.860 19 K HN 0.326 nan 8.250 nan 0.000 0.490 20 T N 1.195 115.763 114.554 0.023 0.000 3.465 20 T HA 0.219 4.569 4.350 0.001 0.000 0.323 20 T C -0.594 174.128 174.700 0.037 0.000 1.774 20 T CA -0.381 61.734 62.100 0.026 0.000 1.348 20 T CB -0.285 68.596 68.868 0.022 0.000 1.147 20 T HN -0.187 nan 8.240 nan 0.000 0.778 21 V N 4.184 124.125 119.914 0.045 0.000 2.427 21 V HA 0.340 4.460 4.120 0.001 0.000 0.286 21 V C 0.558 176.679 176.094 0.045 0.000 1.034 21 V CA -0.790 61.547 62.300 0.062 0.000 0.893 21 V CB 1.717 33.602 31.823 0.104 0.000 0.982 21 V HN 0.847 nan 8.190 nan 0.000 0.452 22 D N 3.984 124.409 120.400 0.041 0.000 2.706 22 D HA 0.294 4.934 4.640 0.001 0.000 0.236 22 D C -0.315 176.000 176.300 0.026 0.000 1.231 22 D CA -0.003 54.014 54.000 0.027 0.000 0.828 22 D CB 0.022 40.835 40.800 0.023 0.000 1.015 22 D HN 0.323 nan 8.370 nan 0.000 0.484 23 L N 0.880 122.123 121.223 0.033 0.000 2.385 23 L HA 0.391 4.731 4.340 0.001 0.000 0.273 23 L C 0.373 177.246 176.870 0.004 0.000 0.990 23 L CA -1.132 53.724 54.840 0.028 0.000 0.821 23 L CB 2.084 44.175 42.059 0.053 0.000 1.279 23 L HN 0.173 nan 8.230 nan 0.000 0.412 24 S N 1.939 117.630 115.700 -0.016 0.000 2.589 24 S HA 0.073 4.543 4.470 0.001 0.000 0.265 24 S C 1.025 175.569 174.600 -0.093 0.000 1.342 24 S CA -0.319 57.848 58.200 -0.054 0.000 1.005 24 S CB 1.187 64.362 63.200 -0.043 0.000 0.909 24 S HN 0.787 nan 8.310 nan 0.000 0.555 25 K N 1.198 121.481 120.400 -0.195 0.000 2.044 25 K HA -0.196 4.125 4.320 0.001 0.000 0.210 25 K C 2.256 178.783 176.600 -0.120 0.000 1.049 25 K CA 1.619 57.700 56.287 -0.344 0.000 0.927 25 K CB -1.087 31.129 32.500 -0.473 0.000 0.713 25 K HN 0.811 nan 8.250 nan 0.000 0.443 26 A N 1.402 124.181 122.820 -0.068 0.000 1.917 26 A HA -0.226 4.094 4.320 0.001 0.000 0.219 26 A C 1.880 179.470 177.584 0.009 0.000 1.182 26 A CA 2.018 54.048 52.037 -0.013 0.000 0.633 26 A CB -0.492 18.499 19.000 -0.014 0.000 0.819 26 A HN 0.575 nan 8.150 nan 0.000 0.448 27 E N -0.439 119.763 120.200 0.003 0.000 2.107 27 E HA -0.051 4.299 4.350 0.001 0.000 0.191 27 E C 1.962 178.584 176.600 0.037 0.000 0.982 27 E CA 0.842 57.252 56.400 0.015 0.000 0.809 27 E CB -0.226 29.480 29.700 0.011 0.000 0.756 27 E HN 0.622 nan 8.360 nan 0.000 0.459 28 L N 0.524 121.787 121.223 0.066 0.000 2.056 28 L HA -0.169 4.171 4.340 0.001 0.000 0.207 28 L C 2.456 179.401 176.870 0.123 0.000 1.078 28 L CA 0.700 55.620 54.840 0.133 0.000 0.749 28 L CB -0.329 41.912 42.059 0.305 0.000 0.901 28 L HN 0.052 nan 8.230 nan 0.000 0.433 29 V N 0.077 120.086 119.914 0.158 0.000 2.332 29 V HA -0.324 3.796 4.120 0.001 0.000 0.248 29 V C 2.718 178.841 176.094 0.049 0.000 1.055 29 V CA 1.909 64.288 62.300 0.132 0.000 1.038 29 V CB -0.813 31.096 31.823 0.142 0.000 0.651 29 V HN 0.498 nan 8.190 nan 0.000 0.450 30 A N -0.750 122.091 122.820 0.034 0.000 1.898 30 A HA -0.148 4.172 4.320 0.001 0.000 0.216 30 A C 2.271 179.852 177.584 -0.006 0.000 1.181 30 A CA 1.751 53.795 52.037 0.012 0.000 0.620 30 A CB -0.524 18.482 19.000 0.010 0.000 0.819 30 A HN 0.460 nan 8.150 nan 0.000 0.442 31 L N -0.349 120.870 121.223 -0.007 0.000 1.970 31 L HA -0.228 4.113 4.340 0.001 0.000 0.212 31 L C 2.535 179.372 176.870 -0.055 0.000 1.071 31 L CA 2.007 56.831 54.840 -0.027 0.000 0.751 31 L CB -0.383 41.660 42.059 -0.026 0.000 0.889 31 L HN 0.449 nan 8.230 nan 0.000 0.432 32 I N -0.670 119.852 120.570 -0.079 0.000 2.142 32 I HA -0.360 3.810 4.170 0.001 0.000 0.240 32 I C 2.634 178.701 176.117 -0.083 0.000 1.078 32 I CA 1.449 62.677 61.300 -0.120 0.000 1.343 32 I CB -0.359 37.535 38.000 -0.176 0.000 1.046 32 I HN 0.392 nan 8.210 nan 0.000 0.405 33 Q N 0.407 120.176 119.800 -0.051 0.000 2.079 33 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 33 Q C 2.059 178.036 176.000 -0.038 0.000 0.974 33 Q CA 1.284 57.063 55.803 -0.040 0.000 0.840 33 Q CB -0.180 28.548 28.738 -0.015 0.000 0.898 33 Q HN 0.506 nan 8.270 nan 0.000 0.430 34 N N 0.537 119.217 118.700 -0.032 0.000 2.188 34 N HA -0.108 4.632 4.740 0.001 0.000 0.184 34 N C 1.668 177.155 175.510 -0.040 0.000 1.018 34 N CA 1.212 54.243 53.050 -0.031 0.000 0.858 34 N CB -0.149 38.323 38.487 -0.024 0.000 0.989 34 N HN 0.210 nan 8.380 nan 0.000 0.426 35 A N 1.218 124.010 122.820 -0.047 0.000 1.933 35 A HA -0.056 4.264 4.320 0.001 0.000 0.218 35 A C 2.292 179.843 177.584 -0.055 0.000 1.175 35 A CA 0.835 52.841 52.037 -0.051 0.000 0.628 35 A CB -0.516 18.448 19.000 -0.059 0.000 0.814 35 A HN 0.193 nan 8.150 nan 0.000 0.444 36 I N -0.651 119.881 120.570 -0.063 0.000 2.286 36 I HA -0.236 3.934 4.170 0.001 0.000 0.245 36 I C 2.383 178.465 176.117 -0.058 0.000 1.104 36 I CA 1.413 62.672 61.300 -0.067 0.000 1.397 36 I CB -0.270 37.682 38.000 -0.079 0.000 1.072 36 I HN 0.250 nan 8.210 nan 0.000 0.417 37 K N 0.346 120.716 120.400 -0.050 0.000 2.103 37 K HA -0.236 4.084 4.320 0.001 0.000 0.207 37 K C 2.108 178.681 176.600 -0.044 0.000 1.048 37 K CA 1.354 57.615 56.287 -0.044 0.000 0.930 37 K CB -0.144 32.336 32.500 -0.033 0.000 0.716 37 K HN 0.155 nan 8.250 nan 0.000 0.444 38 Q N 0.029 119.803 119.800 -0.045 0.000 2.378 38 Q HA 0.116 4.457 4.340 0.001 0.000 0.205 38 Q C -0.127 175.843 176.000 -0.051 0.000 0.954 38 Q CA 0.338 56.113 55.803 -0.046 0.000 0.901 38 Q CB 0.313 29.023 28.738 -0.046 0.000 0.981 38 Q HN 0.263 nan 8.270 nan 0.000 0.483 39 A N 2.586 125.376 122.820 -0.050 0.000 2.454 39 A HA 0.341 4.661 4.320 0.001 0.000 0.260 39 A C -2.066 175.483 177.584 -0.058 0.000 1.106 39 A CA -1.144 50.865 52.037 -0.046 0.000 0.780 39 A CB -0.292 18.684 19.000 -0.040 0.000 1.044 39 A HN 0.097 nan 8.150 nan 0.000 0.498 40 P HA 0.315 nan 4.420 nan 0.000 0.272 40 P C -0.357 176.878 177.300 -0.109 0.000 1.240 40 P CA -0.049 62.998 63.100 -0.087 0.000 0.791 40 P CB 1.148 32.794 31.700 -0.089 0.000 0.978 41 S N -1.117 114.490 115.700 -0.155 0.000 2.550 41 S HA 0.623 5.094 4.470 0.001 0.000 0.270 41 S C -0.578 173.808 174.600 -0.357 0.000 1.145 41 S CA -0.909 57.165 58.200 -0.211 0.000 0.852 41 S CB 1.012 64.103 63.200 -0.181 0.000 1.119 41 S HN 0.602 nan 8.310 nan 0.000 0.465 42 A N 2.114 124.629 122.820 -0.508 0.000 2.572 42 A HA 0.376 4.697 4.320 0.001 0.000 0.256 42 A C 0.792 177.625 177.584 -1.251 0.000 1.041 42 A CA 0.456 51.972 52.037 -0.868 0.000 0.790 42 A CB -1.725 16.742 19.000 -0.888 0.000 0.947 42 A HN 2.117 nan 8.150 nan 0.000 0.518 43 F N 0.879 120.699 119.950 -0.216 0.000 2.925 43 F HA -0.302 4.225 4.527 0.001 0.000 0.239 43 F C 0.207 175.959 175.800 -0.079 0.000 1.009 43 F CA 0.531 58.448 58.000 -0.138 0.000 0.847 43 F CB -2.814 36.107 39.000 -0.131 0.000 0.719 43 F HN 0.856 nan 8.300 nan 0.000 0.826 44 N N -0.319 118.296 118.700 -0.142 0.000 2.716 44 N HA -0.275 4.465 4.740 0.001 0.000 0.250 44 N C 1.155 176.622 175.510 -0.072 0.000 1.033 44 N CA 1.023 54.020 53.050 -0.087 0.000 0.727 44 N CB -0.990 37.493 38.487 -0.007 0.000 0.950 44 N HN 0.942 nan 8.380 nan 0.000 0.541 45 S N -0.958 114.600 115.700 -0.238 0.000 2.402 45 S HA -0.150 4.320 4.470 0.001 0.000 0.229 45 S C 0.673 175.235 174.600 -0.064 0.000 1.021 45 S CA 1.119 59.239 58.200 -0.133 0.000 0.974 45 S CB -0.147 62.859 63.200 -0.323 0.000 0.800 45 S HN 0.543 nan 8.310 nan 0.000 0.484 46 Q N 0.973 120.715 119.800 -0.096 0.000 2.454 46 Q HA -0.134 4.206 4.340 0.001 0.000 0.341 46 Q C 0.463 176.429 176.000 -0.056 0.000 1.437 46 Q CA 0.726 56.489 55.803 -0.066 0.000 0.935 46 Q CB -2.138 26.576 28.738 -0.040 0.000 1.164 46 Q HN 0.902 nan 8.270 nan 0.000 0.373 47 T N -4.510 110.009 114.554 -0.058 0.000 3.081 47 T HA 0.109 4.460 4.350 0.001 0.000 0.250 47 T C 0.829 175.478 174.700 -0.084 0.000 1.100 47 T CA 0.289 62.361 62.100 -0.046 0.000 1.038 47 T CB 0.246 69.111 68.868 -0.005 0.000 0.962 47 T HN 0.447 nan 8.240 nan 0.000 0.516 48 S N 2.091 117.737 115.700 -0.090 0.000 2.528 48 S HA 0.537 5.007 4.470 0.001 0.000 0.277 48 S C -0.148 174.322 174.600 -0.218 0.000 1.297 48 S CA -0.924 57.210 58.200 -0.110 0.000 1.052 48 S CB 0.809 63.957 63.200 -0.086 0.000 0.917 48 S HN 0.311 nan 8.310 nan 0.000 0.492 49 R N 1.157 121.471 120.500 -0.310 0.000 2.837 49 R HA 0.877 5.217 4.340 0.001 0.000 0.271 49 R C -0.954 175.169 176.300 -0.294 0.000 0.993 49 R CA -0.793 54.949 56.100 -0.596 0.000 0.931 49 R CB 2.094 31.467 30.300 -1.546 0.000 1.206 49 R HN 0.890 nan 8.270 nan 0.000 0.474 50 A N 1.374 124.051 122.820 -0.237 0.000 2.574 50 A HA 0.646 4.966 4.320 0.001 0.000 0.297 50 A C -1.857 175.795 177.584 0.114 0.000 1.062 50 A CA -0.584 51.460 52.037 0.012 0.000 0.686 50 A CB 1.857 20.820 19.000 -0.062 0.000 1.285 50 A HN 0.476 nan 8.150 nan 0.000 0.403 51 L N 2.165 123.485 121.223 0.162 0.000 2.372 51 L HA 0.690 5.030 4.340 0.001 0.000 0.274 51 L C -1.305 175.515 176.870 -0.083 0.000 0.988 51 L CA -0.342 54.541 54.840 0.071 0.000 0.833 51 L CB 1.927 44.062 42.059 0.127 0.000 1.236 51 L HN 0.485 nan 8.230 nan 0.000 0.410 52 V N 6.379 126.221 119.914 -0.119 0.000 2.370 52 V HA 0.469 4.589 4.120 0.001 0.000 0.279 52 V C -0.047 175.864 176.094 -0.305 0.000 1.029 52 V CA -0.468 61.706 62.300 -0.211 0.000 0.870 52 V CB 1.305 33.028 31.823 -0.167 0.000 0.984 52 V HN 0.571 nan 8.190 nan 0.000 0.451 53 L N 5.322 126.317 121.223 -0.380 0.000 2.329 53 L HA 0.686 5.026 4.340 0.001 0.000 0.279 53 L C -0.918 175.695 176.870 -0.428 0.000 1.014 53 L CA -0.270 54.392 54.840 -0.296 0.000 0.814 53 L CB 1.676 43.631 42.059 -0.173 0.000 1.257 53 L HN 0.419 nan 8.230 nan 0.000 0.424 54 F N 0.047 120.035 119.950 0.063 0.000 2.598 54 F HA 0.762 5.288 4.527 -0.000 0.000 0.327 54 F C 1.086 176.918 175.800 0.053 0.000 1.057 54 F CA 0.112 58.140 58.000 0.047 0.000 0.957 54 F CB 1.624 40.657 39.000 0.055 0.000 1.278 54 F HN 0.694 nan 8.300 nan 0.000 0.484 55 G N 1.267 110.221 108.800 0.258 0.000 2.634 55 G HA2 -0.319 3.641 3.960 0.001 0.000 0.309 55 G HA3 -0.319 3.641 3.960 0.001 0.000 0.309 55 G C 1.078 176.063 174.900 0.142 0.000 1.265 55 G CA 0.650 45.847 45.100 0.162 0.000 0.998 55 G HN 0.550 nan 8.290 nan 0.000 0.551 56 Q N 0.046 119.920 119.800 0.124 0.000 2.096 56 Q HA -0.145 4.195 4.340 0.001 0.000 0.208 56 Q C 2.395 178.479 176.000 0.141 0.000 0.993 56 Q CA 2.419 58.291 55.803 0.114 0.000 0.862 56 Q CB -0.579 28.215 28.738 0.093 0.000 0.915 56 Q HN 0.705 nan 8.270 nan 0.000 0.416 57 D N -0.573 119.924 120.400 0.161 0.000 2.104 57 D HA -0.124 4.516 4.640 0.001 0.000 0.194 57 D C 1.883 178.298 176.300 0.191 0.000 0.994 57 D CA 1.393 55.513 54.000 0.200 0.000 0.830 57 D CB -0.032 40.898 40.800 0.216 0.000 0.959 57 D HN 0.150 nan 8.370 nan 0.000 0.452 58 S N 0.178 115.971 115.700 0.154 0.000 2.368 58 S HA -0.166 4.305 4.470 0.001 0.000 0.224 58 S C 1.911 176.700 174.600 0.314 0.000 1.029 58 S CA 1.151 59.453 58.200 0.170 0.000 0.988 58 S CB 0.001 63.264 63.200 0.105 0.000 0.838 58 S HN 0.230 nan 8.310 nan 0.000 0.462 59 Q N 0.091 120.047 119.800 0.259 0.000 2.079 59 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 59 Q C 1.679 177.830 176.000 0.252 0.000 0.974 59 Q CA 1.596 57.565 55.803 0.277 0.000 0.840 59 Q CB -0.251 28.586 28.738 0.164 0.000 0.898 59 Q HN 0.514 nan 8.270 nan 0.000 0.430 60 D N 0.205 120.714 120.400 0.181 0.000 2.178 60 D HA -0.135 4.505 4.640 0.001 0.000 0.202 60 D C 1.424 177.783 176.300 0.099 0.000 0.974 60 D CA 0.597 54.670 54.000 0.122 0.000 0.841 60 D CB -0.248 40.612 40.800 0.099 0.000 0.953 60 D HN 0.141 nan 8.370 nan 0.000 0.478 61 F N -0.141 119.794 119.950 -0.025 0.000 2.126 61 F HA -0.198 4.329 4.527 0.001 0.000 0.299 61 F C 1.659 177.324 175.800 -0.226 0.000 1.096 61 F CA 1.530 59.414 58.000 -0.192 0.000 1.255 61 F CB -0.415 38.338 39.000 -0.412 0.000 0.997 61 F HN -0.012 nan 8.300 nan 0.000 0.479 62 W N 0.340 121.614 121.300 -0.043 0.000 2.488 62 W HA -0.024 4.636 4.660 -0.001 0.000 0.304 62 W C 2.284 178.759 176.519 -0.074 0.000 1.175 62 W CA 0.729 58.012 57.345 -0.104 0.000 1.365 62 W CB -0.807 28.739 29.460 0.144 0.000 1.131 62 W HN -0.155 nan 8.180 nan 0.000 0.520 63 N N 0.468 119.286 118.700 0.197 0.000 2.409 63 N HA -0.043 4.698 4.740 0.001 0.000 0.179 63 N C 1.145 176.639 175.510 -0.027 0.000 1.032 63 N CA 1.107 54.192 53.050 0.059 0.000 0.898 63 N CB -0.024 38.467 38.487 0.006 0.000 0.971 63 N HN 0.154 nan 8.380 nan 0.000 0.441 64 K N 0.306 120.704 120.400 -0.003 0.000 2.344 64 K HA 0.358 4.679 4.320 0.001 0.000 0.229 64 K C 2.001 178.604 176.600 0.004 0.000 1.112 64 K CA -0.049 56.237 56.287 -0.002 0.000 0.850 64 K CB -0.330 32.161 32.500 -0.014 0.000 1.311 64 K HN -0.133 nan 8.250 nan 0.000 0.448 65 I N 1.323 121.833 120.570 -0.100 0.000 2.076 65 I HA -0.326 3.845 4.170 0.001 0.000 0.237 65 I C 2.291 178.267 176.117 -0.235 0.000 1.059 65 I CA 1.746 62.949 61.300 -0.162 0.000 1.317 65 I CB -0.462 37.411 38.000 -0.212 0.000 1.037 65 I HN 0.203 nan 8.210 nan 0.000 0.398 66 A N 0.083 122.616 122.820 -0.478 0.000 1.865 66 A HA -0.298 4.022 4.320 0.001 0.000 0.217 66 A C 2.330 179.814 177.584 -0.165 0.000 1.191 66 A CA 1.893 53.654 52.037 -0.459 0.000 0.623 66 A CB -1.260 17.358 19.000 -0.637 0.000 0.826 66 A HN 0.541 nan 8.150 nan 0.000 0.444 67 Y N 2.001 122.215 120.300 -0.144 0.000 2.053 67 Y HA -0.310 4.241 4.550 0.001 0.000 0.277 67 Y C 2.985 178.926 175.900 0.067 0.000 1.159 67 Y CA 2.631 60.747 58.100 0.027 0.000 1.125 67 Y CB -0.588 37.904 38.460 0.053 0.000 0.969 67 Y HN 0.445 nan 8.280 nan 0.000 0.492 68 S N -0.272 115.578 115.700 0.251 0.000 2.370 68 S HA -0.225 4.245 4.470 0.001 0.000 0.226 68 S C 1.816 176.394 174.600 -0.035 0.000 1.033 68 S CA 1.550 59.817 58.200 0.112 0.000 1.011 68 S CB -0.574 62.689 63.200 0.105 0.000 0.852 68 S HN 0.584 nan 8.310 nan 0.000 0.457 69 E N 1.038 121.215 120.200 -0.038 0.000 2.107 69 E HA 0.062 4.413 4.350 0.001 0.000 0.191 69 E C 2.187 178.756 176.600 -0.051 0.000 0.982 69 E CA 0.525 56.899 56.400 -0.043 0.000 0.809 69 E CB -0.348 29.335 29.700 -0.028 0.000 0.756 69 E HN 0.409 nan 8.360 nan 0.000 0.459 70 L N 0.930 122.121 121.223 -0.053 0.000 2.109 70 L HA -0.109 4.231 4.340 0.001 0.000 0.207 70 L C 2.415 179.232 176.870 -0.089 0.000 1.086 70 L CA 1.322 56.166 54.840 0.007 0.000 0.760 70 L CB -0.980 41.124 42.059 0.075 0.000 0.910 70 L HN 0.238 nan 8.230 nan 0.000 0.437 71 E N 0.542 120.549 120.200 -0.321 0.000 2.118 71 E HA -0.280 4.070 4.350 0.001 0.000 0.195 71 E C 2.033 178.330 176.600 -0.505 0.000 0.992 71 E CA 1.290 57.160 56.400 -0.883 0.000 0.804 71 E CB 0.059 29.163 29.700 -0.994 0.000 0.741 71 E HN 0.260 nan 8.360 nan 0.000 0.458 72 K N 0.314 120.550 120.400 -0.272 0.000 2.525 72 K HA -0.037 4.283 4.320 0.001 0.000 0.192 72 K C 1.276 177.804 176.600 -0.121 0.000 1.029 72 K CA 0.977 57.161 56.287 -0.172 0.000 1.029 72 K CB 0.422 32.859 32.500 -0.105 0.000 0.814 72 K HN 0.229 nan 8.250 nan 0.000 0.503 73 V N -4.445 115.402 119.914 -0.112 0.000 3.392 73 V HA 0.221 4.341 4.120 0.001 0.000 0.294 73 V C 0.089 176.165 176.094 -0.030 0.000 1.561 73 V CA -0.625 61.644 62.300 -0.051 0.000 1.056 73 V CB 0.876 32.694 31.823 -0.008 0.000 0.882 73 V HN -0.103 nan 8.190 nan 0.000 0.440 74 T N 3.633 118.154 114.554 -0.055 0.000 2.829 74 T HA 0.572 4.922 4.350 0.001 0.000 0.282 74 T C -2.568 172.124 174.700 -0.013 0.000 0.990 74 T CA -0.858 61.255 62.100 0.021 0.000 1.028 74 T CB 1.493 70.463 68.868 0.171 0.000 0.951 74 T HN 0.233 nan 8.240 nan 0.000 0.460 75 P HA 0.130 nan 4.420 nan 0.000 0.264 75 P C 0.518 177.842 177.300 0.040 0.000 1.183 75 P CA -0.088 63.023 63.100 0.019 0.000 0.763 75 P CB 0.413 32.133 31.700 0.034 0.000 0.807 76 A N 4.121 126.945 122.820 0.007 0.000 1.873 76 A HA -0.217 4.103 4.320 0.001 0.000 0.218 76 A C 1.142 178.771 177.584 0.076 0.000 1.193 76 A CA 1.446 53.500 52.037 0.027 0.000 0.629 76 A CB -0.873 18.126 19.000 -0.002 0.000 0.826 76 A HN 0.674 nan 8.150 nan 0.000 0.447 77 E N -0.793 119.436 120.200 0.050 0.000 2.545 77 E HA 0.404 4.754 4.350 0.001 0.000 0.271 77 E C 0.361 176.992 176.600 0.052 0.000 1.508 77 E CA 0.247 56.675 56.400 0.046 0.000 1.774 77 E CB -0.179 29.538 29.700 0.028 0.000 1.460 77 E HN 0.585 nan 8.360 nan 0.000 0.449 78 A N -0.097 122.772 122.820 0.082 0.000 2.452 78 A HA -0.025 4.296 4.320 0.001 0.000 0.147 78 A C 1.009 178.657 177.584 0.106 0.000 1.842 78 A CA -0.489 51.592 52.037 0.074 0.000 1.336 78 A CB -0.470 18.570 19.000 0.067 0.000 1.524 78 A HN 0.347 nan 8.150 nan 0.000 0.369 79 F N 2.136 122.072 119.950 -0.024 0.000 2.333 79 F HA 0.075 4.602 4.527 -0.001 0.000 0.300 79 F C 2.230 178.014 175.800 -0.027 0.000 1.083 79 F CA 1.318 59.293 58.000 -0.043 0.000 1.395 79 F CB -0.210 38.746 39.000 -0.073 0.000 1.056 79 F HN 0.303 nan 8.300 nan 0.000 0.529 80 A N 0.282 123.076 122.820 -0.044 0.000 1.883 80 A HA -0.106 4.214 4.320 0.001 0.000 0.217 80 A C 2.584 180.066 177.584 -0.170 0.000 1.186 80 A CA 1.808 53.778 52.037 -0.111 0.000 0.624 80 A CB -1.727 17.257 19.000 -0.026 0.000 0.822 80 A HN 0.452 nan 8.150 nan 0.000 0.444 81 G N -1.354 107.375 108.800 -0.117 0.000 2.408 81 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 81 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 81 G C 1.552 176.359 174.900 -0.155 0.000 1.150 81 G CA 1.621 46.654 45.100 -0.112 0.000 0.776 81 G HN 0.440 nan 8.290 nan 0.000 0.542 82 T N 0.812 115.248 114.554 -0.196 0.000 2.684 82 T HA -0.101 4.249 4.350 0.001 0.000 0.267 82 T C 2.317 176.843 174.700 -0.291 0.000 1.036 82 T CA 1.378 63.357 62.100 -0.202 0.000 1.148 82 T CB -0.135 68.606 68.868 -0.212 0.000 0.863 82 T HN 0.110 nan 8.240 nan 0.000 0.436 83 K N 1.460 121.570 120.400 -0.482 0.000 2.063 83 K HA 0.024 4.344 4.320 0.001 0.000 0.208 83 K C 2.497 178.983 176.600 -0.191 0.000 1.048 83 K CA 1.539 57.638 56.287 -0.314 0.000 0.928 83 K CB -0.728 31.580 32.500 -0.319 0.000 0.713 83 K HN 0.332 nan 8.250 nan 0.000 0.442 84 A N 1.063 123.764 122.820 -0.197 0.000 1.908 84 A HA -0.195 4.125 4.320 0.001 0.000 0.218 84 A C 2.149 179.585 177.584 -0.247 0.000 1.181 84 A CA 2.052 53.983 52.037 -0.178 0.000 0.627 84 A CB -0.376 18.534 19.000 -0.150 0.000 0.818 84 A HN 0.261 nan 8.150 nan 0.000 0.445 85 K N -0.042 120.191 120.400 -0.279 0.000 2.025 85 K HA 0.065 4.385 4.320 0.001 0.000 0.207 85 K C 1.783 177.954 176.600 -0.714 0.000 1.049 85 K CA 1.191 57.192 56.287 -0.476 0.000 0.933 85 K CB -0.579 31.752 32.500 -0.281 0.000 0.714 85 K HN 0.460 nan 8.250 nan 0.000 0.438 86 L N 0.496 121.534 121.223 -0.308 0.000 2.081 86 L HA -0.211 4.129 4.340 0.001 0.000 0.212 86 L C 2.256 179.015 176.870 -0.187 0.000 1.080 86 L CA 1.538 56.319 54.840 -0.098 0.000 0.754 86 L CB -0.396 41.715 42.059 0.088 0.000 0.893 86 L HN 0.258 nan 8.230 nan 0.000 0.433 87 E N -0.043 120.037 120.200 -0.201 0.000 2.208 87 E HA -0.154 4.197 4.350 0.001 0.000 0.193 87 E C 2.248 178.711 176.600 -0.229 0.000 0.988 87 E CA 1.166 57.475 56.400 -0.152 0.000 0.828 87 E CB -0.008 29.624 29.700 -0.114 0.000 0.763 87 E HN 0.459 nan 8.360 nan 0.000 0.478 88 S N -0.795 114.673 115.700 -0.387 0.000 2.423 88 S HA -0.089 4.381 4.470 0.001 0.000 0.231 88 S C 1.627 176.037 174.600 -0.317 0.000 1.014 88 S CA 0.591 58.578 58.200 -0.356 0.000 0.965 88 S CB -0.470 62.472 63.200 -0.429 0.000 0.785 88 S HN 0.187 nan 8.310 nan 0.000 0.495 89 F N 2.115 121.823 119.950 -0.402 0.000 2.335 89 F HA 0.470 4.998 4.527 0.001 0.000 0.296 89 F C 2.638 178.049 175.800 -0.649 0.000 1.091 89 F CA -0.334 57.228 58.000 -0.731 0.000 1.399 89 F CB -1.093 36.931 39.000 -1.626 0.000 1.067 89 F HN 0.339 nan 8.300 nan 0.000 0.520 90 A N -0.291 122.362 122.820 -0.279 0.000 2.208 90 A HA 0.376 4.696 4.320 0.001 0.000 0.209 90 A C 2.089 179.672 177.584 -0.001 0.000 1.161 90 A CA 0.809 52.843 52.037 -0.005 0.000 0.782 90 A CB -0.935 18.149 19.000 0.140 0.000 0.816 90 A HN 0.176 nan 8.150 nan 0.000 0.477 91 A N -0.399 122.390 122.820 -0.053 0.000 2.238 91 A HA 0.474 4.795 4.320 0.001 0.000 0.208 91 A C 1.284 178.852 177.584 -0.027 0.000 1.177 91 A CA 0.663 52.679 52.037 -0.034 0.000 0.804 91 A CB -0.596 18.375 19.000 -0.049 0.000 0.823 91 A HN 0.577 nan 8.150 nan 0.000 0.482 92 G N -1.807 106.969 108.800 -0.040 0.000 2.583 92 G HA2 0.393 4.353 3.960 0.001 0.000 0.280 92 G HA3 0.393 4.353 3.960 0.001 0.000 0.280 92 G C 0.825 175.661 174.900 -0.107 0.000 1.376 92 G CA 0.244 45.301 45.100 -0.071 0.000 1.043 92 G HN 0.009 nan 8.290 nan 0.000 0.538 93 V N -0.214 119.570 119.914 -0.217 0.000 2.488 93 V HA 0.320 4.440 4.120 0.001 0.000 0.246 93 V C 1.548 177.460 176.094 -0.303 0.000 1.046 93 V CA 2.045 64.226 62.300 -0.200 0.000 1.053 93 V CB -0.280 31.459 31.823 -0.139 0.000 0.679 93 V HN 1.035 nan 8.190 nan 0.000 0.458 94 G N -1.673 106.606 108.800 -0.869 0.000 2.634 94 G HA2 0.552 4.513 3.960 0.001 0.000 0.309 94 G HA3 0.552 4.513 3.960 0.001 0.000 0.309 94 G C -1.359 173.236 174.900 -0.508 0.000 1.299 94 G CA -0.030 44.619 45.100 -0.752 0.000 0.798 94 G HN -0.023 nan 8.290 nan 0.000 0.490 95 T N 0.160 114.657 114.554 -0.095 0.000 2.933 95 T HA 0.598 4.948 4.350 0.001 0.000 0.305 95 T C -0.938 173.794 174.700 0.053 0.000 1.092 95 T CA -0.212 61.967 62.100 0.131 0.000 1.008 95 T CB 1.577 70.491 68.868 0.076 0.000 1.102 95 T HN 0.471 nan 8.240 nan 0.000 0.469 96 I N 3.043 123.619 120.570 0.011 0.000 2.418 96 I HA 0.427 4.598 4.170 0.001 0.000 0.287 96 I C -1.040 174.933 176.117 -0.240 0.000 1.008 96 I CA -0.807 60.413 61.300 -0.133 0.000 1.104 96 I CB 1.501 39.397 38.000 -0.174 0.000 1.264 96 I HN 0.317 nan 8.210 nan 0.000 0.438 97 L N 7.192 128.256 121.223 -0.265 0.000 2.272 97 L HA 0.504 4.845 4.340 0.001 0.000 0.289 97 L C -0.524 176.105 176.870 -0.400 0.000 1.032 97 L CA -0.212 54.379 54.840 -0.415 0.000 0.810 97 L CB 1.151 42.973 42.059 -0.394 0.000 1.205 97 L HN 0.395 nan 8.230 nan 0.000 0.422 98 L N 4.024 124.952 121.223 -0.492 0.000 2.295 98 L HA 0.580 4.920 4.340 0.001 0.000 0.285 98 L C -0.809 175.775 176.870 -0.477 0.000 1.035 98 L CA -0.248 54.418 54.840 -0.290 0.000 0.806 98 L CB 0.963 42.995 42.059 -0.045 0.000 1.214 98 L HN 0.403 nan 8.230 nan 0.000 0.426 99 F N 0.779 120.669 119.950 -0.100 0.000 2.593 99 F HA 0.519 5.046 4.527 0.000 0.000 0.320 99 F C 0.157 175.864 175.800 -0.156 0.000 1.060 99 F CA -0.905 57.027 58.000 -0.114 0.000 0.940 99 F CB 1.834 40.751 39.000 -0.139 0.000 1.268 99 F HN 0.295 nan 8.300 nan 0.000 0.475 100 E N 0.987 121.248 120.200 0.102 0.000 2.191 100 E HA 0.114 4.464 4.350 0.001 0.000 0.263 100 E C -1.496 175.125 176.600 0.035 0.000 0.881 100 E CA -0.656 55.764 56.400 0.033 0.000 0.757 100 E CB 1.996 31.729 29.700 0.055 0.000 1.147 100 E HN 0.449 nan 8.360 nan 0.000 0.414 101 D N 2.995 123.379 120.400 -0.025 0.000 2.349 101 D HA -0.028 4.613 4.640 0.001 0.000 0.266 101 D C 0.842 177.194 176.300 0.086 0.000 1.293 101 D CA 0.228 54.254 54.000 0.044 0.000 0.926 101 D CB 0.676 41.489 40.800 0.021 0.000 1.090 101 D HN 0.154 nan 8.370 nan 0.000 0.502 102 Q N 3.003 122.873 119.800 0.117 0.000 2.167 102 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 102 Q C 1.833 177.885 176.000 0.087 0.000 0.970 102 Q CA 1.006 56.870 55.803 0.100 0.000 0.855 102 Q CB -0.337 28.463 28.738 0.104 0.000 0.911 102 Q HN 0.647 nan 8.270 nan 0.000 0.438 103 A N 0.378 123.254 122.820 0.094 0.000 1.933 103 A HA -0.122 4.198 4.320 0.001 0.000 0.218 103 A C 2.398 180.019 177.584 0.061 0.000 1.175 103 A CA 1.500 53.581 52.037 0.075 0.000 0.628 103 A CB -0.527 18.522 19.000 0.082 0.000 0.814 103 A HN 0.212 nan 8.150 nan 0.000 0.444 104 V N -0.527 119.426 119.914 0.065 0.000 2.379 104 V HA -0.189 3.932 4.120 0.001 0.000 0.245 104 V C 2.529 178.644 176.094 0.035 0.000 1.044 104 V CA 1.824 64.157 62.300 0.055 0.000 1.036 104 V CB -0.693 31.164 31.823 0.057 0.000 0.664 104 V HN 0.365 nan 8.190 nan 0.000 0.453 105 V N -0.207 119.736 119.914 0.047 0.000 2.427 105 V HA -0.207 3.914 4.120 0.001 0.000 0.248 105 V C 2.611 178.710 176.094 0.009 0.000 1.051 105 V CA 1.837 64.165 62.300 0.045 0.000 1.048 105 V CB -0.766 31.120 31.823 0.105 0.000 0.666 105 V HN 0.441 nan 8.190 nan 0.000 0.456 106 R N 0.178 120.699 120.500 0.034 0.000 2.075 106 R HA -0.135 4.206 4.340 0.001 0.000 0.232 106 R C 2.356 178.659 176.300 0.006 0.000 1.126 106 R CA 1.425 57.546 56.100 0.036 0.000 0.963 106 R CB -0.651 29.677 30.300 0.046 0.000 0.858 106 R HN 0.567 nan 8.270 nan 0.000 0.435 107 N N 1.372 120.071 118.700 -0.003 0.000 2.205 107 N HA -0.173 4.567 4.740 0.001 0.000 0.186 107 N C 1.773 177.256 175.510 -0.044 0.000 1.015 107 N CA 1.211 54.254 53.050 -0.011 0.000 0.862 107 N CB 0.040 38.531 38.487 0.006 0.000 0.986 107 N HN 0.199 nan 8.380 nan 0.000 0.429 108 L N 0.763 121.896 121.223 -0.149 0.000 2.044 108 L HA -0.064 4.276 4.340 0.001 0.000 0.205 108 L C 2.279 178.995 176.870 -0.257 0.000 1.075 108 L CA 1.013 55.624 54.840 -0.382 0.000 0.747 108 L CB -0.435 40.922 42.059 -1.170 0.000 0.903 108 L HN 0.110 nan 8.230 nan 0.000 0.435 109 E N 0.144 120.281 120.200 -0.105 0.000 2.153 109 E HA -0.235 4.116 4.350 0.001 0.000 0.194 109 E C 2.015 178.740 176.600 0.209 0.000 0.988 109 E CA 1.135 57.712 56.400 0.294 0.000 0.811 109 E CB -0.001 29.856 29.700 0.262 0.000 0.746 109 E HN 0.501 nan 8.360 nan 0.000 0.466 110 E N 0.415 120.672 120.200 0.094 0.000 2.112 110 E HA -0.072 4.278 4.350 0.001 0.000 0.190 110 E C 1.432 178.040 176.600 0.013 0.000 0.979 110 E CA 0.795 57.227 56.400 0.053 0.000 0.814 110 E CB 0.119 29.831 29.700 0.021 0.000 0.762 110 E HN 0.159 nan 8.360 nan 0.000 0.460 111 N N -0.833 117.839 118.700 -0.046 0.000 2.422 111 N HA 0.032 4.772 4.740 0.001 0.000 0.181 111 N C -0.481 174.795 175.510 -0.391 0.000 1.080 111 N CA 0.398 53.300 53.050 -0.248 0.000 0.893 111 N CB 0.442 38.687 38.487 -0.404 0.000 0.973 111 N HN -0.012 nan 8.380 nan 0.000 0.456 112 F N 0.388 120.427 119.950 0.148 0.000 2.530 112 F HA 0.351 4.879 4.527 0.000 0.000 0.318 112 F C -1.705 174.283 175.800 0.315 0.000 1.356 112 F CA -2.116 56.055 58.000 0.285 0.000 1.135 112 F CB 1.357 40.646 39.000 0.483 0.000 1.315 112 F HN -0.076 nan 8.300 nan 0.000 0.549 113 P HA -0.156 nan 4.420 nan 0.000 0.229 113 P C 1.397 178.794 177.300 0.162 0.000 1.150 113 P CA 1.126 64.345 63.100 0.199 0.000 0.765 113 P CB 0.535 32.300 31.700 0.108 0.000 0.783 114 L N -2.355 119.001 121.223 0.221 0.000 2.307 114 L HA 0.013 4.353 4.340 0.001 0.000 0.211 114 L C 1.738 178.521 176.870 -0.145 0.000 1.099 114 L CA 1.498 56.361 54.840 0.037 0.000 0.816 114 L CB -0.963 41.123 42.059 0.044 0.000 0.952 114 L HN 0.017 nan 8.230 nan 0.000 0.455 115 Y N -1.332 118.989 120.300 0.034 0.000 2.481 115 Y HA 0.297 4.848 4.550 0.000 0.000 0.247 115 Y C 2.160 177.781 175.900 -0.465 0.000 1.151 115 Y CA 0.215 58.168 58.100 -0.245 0.000 1.238 115 Y CB -0.043 38.231 38.460 -0.310 0.000 1.179 115 Y HN 0.032 nan 8.280 nan 0.000 0.524 116 A N 0.647 123.516 122.820 0.083 0.000 1.971 116 A HA -0.269 4.052 4.320 0.001 0.000 0.222 116 A C 1.998 179.560 177.584 -0.036 0.000 1.182 116 A CA 2.147 54.302 52.037 0.196 0.000 0.649 116 A CB -0.272 18.858 19.000 0.217 0.000 0.818 116 A HN 0.318 nan 8.150 nan 0.000 0.458 117 E N -0.117 119.979 120.200 -0.172 0.000 2.347 117 E HA -0.112 4.238 4.350 0.001 0.000 0.196 117 E C 1.397 177.767 176.600 -0.383 0.000 1.008 117 E CA 1.160 57.439 56.400 -0.202 0.000 0.852 117 E CB -0.493 29.108 29.700 -0.165 0.000 0.783 117 E HN 0.840 nan 8.360 nan 0.000 0.505 118 N N -0.165 118.093 118.700 -0.738 0.000 2.376 118 N HA -0.030 4.710 4.740 0.001 0.000 0.177 118 N C 1.339 176.152 175.510 -1.161 0.000 1.024 118 N CA 0.398 52.701 53.050 -1.246 0.000 0.893 118 N CB -0.190 37.038 38.487 -2.098 0.000 0.980 118 N HN 0.046 nan 8.380 nan 0.000 0.439 119 F N 1.097 120.810 119.950 -0.395 0.000 2.134 119 F HA -0.119 4.409 4.527 0.000 0.000 0.299 119 F C 2.594 178.407 175.800 0.022 0.000 1.097 119 F CA 0.928 58.914 58.000 -0.024 0.000 1.264 119 F CB -0.779 38.292 39.000 0.118 0.000 1.001 119 F HN 0.010 nan 8.300 nan 0.000 0.479 120 Q N 0.462 120.341 119.800 0.132 0.000 2.020 120 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 120 Q C -0.505 175.536 176.000 0.068 0.000 0.982 120 Q CA 1.929 57.791 55.803 0.098 0.000 0.838 120 Q CB -1.672 27.099 28.738 0.055 0.000 0.899 120 Q HN 0.130 nan 8.270 nan 0.000 0.423 121 P HA -0.140 nan 4.420 nan 0.000 0.217 121 P C 0.542 177.939 177.300 0.161 0.000 1.150 121 P CA 1.237 64.348 63.100 0.019 0.000 0.832 121 P CB -0.250 31.404 31.700 -0.076 0.000 0.787 122 W N -0.263 121.061 121.300 0.039 0.000 2.374 122 W HA 0.002 4.662 4.660 0.000 0.000 0.288 122 W C 2.684 179.218 176.519 0.024 0.000 1.218 122 W CA 0.974 58.333 57.345 0.024 0.000 1.245 122 W CB -1.819 27.656 29.460 0.026 0.000 1.126 122 W HN 0.029 nan 8.180 nan 0.000 0.545 123 S N 0.052 115.917 115.700 0.275 0.000 2.357 123 S HA -0.149 4.322 4.470 0.001 0.000 0.221 123 S C 1.800 176.491 174.600 0.152 0.000 1.031 123 S CA 1.410 59.715 58.200 0.175 0.000 0.982 123 S CB -0.183 63.109 63.200 0.152 0.000 0.853 123 S HN 0.056 nan 8.310 nan 0.000 0.458 124 E N 1.336 121.619 120.200 0.139 0.000 2.058 124 E HA -0.186 4.164 4.350 0.001 0.000 0.194 124 E C 2.287 178.987 176.600 0.166 0.000 0.997 124 E CA 1.382 57.860 56.400 0.130 0.000 0.801 124 E CB -0.639 29.113 29.700 0.086 0.000 0.746 124 E HN 0.714 nan 8.360 nan 0.000 0.450 125 Q N 0.290 120.182 119.800 0.152 0.000 2.124 125 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 125 Q C 2.176 178.232 176.000 0.093 0.000 0.977 125 Q CA 1.519 57.397 55.803 0.126 0.000 0.850 125 Q CB -0.229 28.595 28.738 0.143 0.000 0.901 125 Q HN 0.260 nan 8.270 nan 0.000 0.429 126 A N 0.946 123.819 122.820 0.088 0.000 1.933 126 A HA -0.239 4.081 4.320 0.001 0.000 0.218 126 A C 1.970 179.578 177.584 0.039 0.000 1.175 126 A CA 1.585 53.643 52.037 0.034 0.000 0.628 126 A CB -0.824 18.183 19.000 0.012 0.000 0.814 126 A HN 0.501 nan 8.150 nan 0.000 0.444 127 H N -0.099 118.982 119.070 0.018 0.000 2.353 127 H HA -0.106 4.450 4.556 0.000 0.000 0.300 127 H C 2.214 177.562 175.328 0.035 0.000 1.090 127 H CA 1.874 57.928 56.048 0.011 0.000 1.327 127 H CB -0.502 29.268 29.762 0.014 0.000 1.383 127 H HN 0.380 nan 8.280 nan 0.000 0.508 128 G N 1.246 110.042 108.800 -0.007 0.000 2.418 128 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 128 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 128 G C 2.026 176.924 174.900 -0.003 0.000 1.158 128 G CA 0.871 45.967 45.100 -0.006 0.000 0.771 128 G HN 0.436 nan 8.290 nan 0.000 0.545 129 I N 1.244 121.821 120.570 0.012 0.000 2.286 129 I HA -0.170 4.000 4.170 0.001 0.000 0.248 129 I C 3.244 179.378 176.117 0.028 0.000 1.115 129 I CA 0.955 62.286 61.300 0.052 0.000 1.392 129 I CB -0.180 37.832 38.000 0.021 0.000 1.065 129 I HN 0.258 nan 8.210 nan 0.000 0.418 130 A N 0.685 123.465 122.820 -0.066 0.000 1.929 130 A HA -0.176 4.144 4.320 0.001 0.000 0.216 130 A C 2.230 179.753 177.584 -0.101 0.000 1.176 130 A CA 1.210 53.190 52.037 -0.096 0.000 0.628 130 A CB -0.668 18.248 19.000 -0.140 0.000 0.816 130 A HN 0.368 nan 8.150 nan 0.000 0.444 131 L N -1.662 119.459 121.223 -0.169 0.000 1.994 131 L HA -0.161 4.179 4.340 0.001 0.000 0.208 131 L C 2.296 179.265 176.870 0.166 0.000 1.071 131 L CA 2.360 57.139 54.840 -0.101 0.000 0.745 131 L CB -0.949 41.013 42.059 -0.162 0.000 0.892 131 L HN 0.465 nan 8.230 nan 0.000 0.431 132 Y N 0.417 120.781 120.300 0.106 0.000 2.224 132 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 132 Y C 2.425 178.415 175.900 0.151 0.000 1.146 132 Y CA 1.299 59.517 58.100 0.198 0.000 1.182 132 Y CB -0.858 37.680 38.460 0.130 0.000 0.983 132 Y HN 0.325 nan 8.280 nan 0.000 0.524 133 A N 0.166 123.041 122.820 0.091 0.000 1.883 133 A HA -0.207 4.113 4.320 0.001 0.000 0.217 133 A C 2.331 179.897 177.584 -0.030 0.000 1.186 133 A CA 2.184 54.213 52.037 -0.012 0.000 0.624 133 A CB -1.128 17.865 19.000 -0.011 0.000 0.822 133 A HN 0.516 nan 8.150 nan 0.000 0.444 134 I N -2.578 117.981 120.570 -0.018 0.000 2.202 134 I HA -0.238 3.932 4.170 0.001 0.000 0.242 134 I C 2.460 178.589 176.117 0.019 0.000 1.091 134 I CA 1.011 62.279 61.300 -0.053 0.000 1.368 134 I CB -0.384 37.541 38.000 -0.125 0.000 1.058 134 I HN 0.535 nan 8.210 nan 0.000 0.410 135 W N 1.068 122.296 121.300 -0.119 0.000 2.342 135 W HA -0.195 4.466 4.660 0.001 0.000 0.297 135 W C 2.254 178.682 176.519 -0.152 0.000 1.213 135 W CA 1.248 58.531 57.345 -0.104 0.000 1.251 135 W CB -0.387 29.051 29.460 -0.037 0.000 1.136 135 W HN 0.107 nan 8.180 nan 0.000 0.526 136 L N 0.136 121.350 121.223 -0.015 0.000 2.068 136 L HA -0.029 4.311 4.340 0.001 0.000 0.204 136 L C 2.680 179.526 176.870 -0.040 0.000 1.076 136 L CA 2.133 56.895 54.840 -0.130 0.000 0.753 136 L CB -1.847 40.071 42.059 -0.235 0.000 0.910 136 L HN -0.069 nan 8.230 nan 0.000 0.439 137 A N -0.893 121.911 122.820 -0.028 0.000 1.940 137 A HA -0.177 4.143 4.320 0.001 0.000 0.219 137 A C 2.213 179.792 177.584 -0.009 0.000 1.176 137 A CA 1.585 53.609 52.037 -0.022 0.000 0.631 137 A CB -0.596 18.382 19.000 -0.038 0.000 0.814 137 A HN 0.320 nan 8.150 nan 0.000 0.446 138 L N -0.755 120.469 121.223 0.002 0.000 2.131 138 L HA 0.038 4.378 4.340 0.001 0.000 0.206 138 L C 2.942 179.845 176.870 0.054 0.000 1.087 138 L CA 1.613 56.466 54.840 0.021 0.000 0.767 138 L CB -0.846 41.221 42.059 0.012 0.000 0.917 138 L HN 0.363 nan 8.230 nan 0.000 0.441 139 A N -0.757 122.102 122.820 0.065 0.000 1.902 139 A HA -0.269 4.051 4.320 0.001 0.000 0.217 139 A C 2.319 179.913 177.584 0.015 0.000 1.181 139 A CA 1.822 53.885 52.037 0.044 0.000 0.623 139 A CB -0.600 18.399 19.000 -0.002 0.000 0.818 139 A HN 0.489 nan 8.150 nan 0.000 0.443 140 E N -0.592 119.610 120.200 0.003 0.000 2.265 140 E HA -0.183 4.168 4.350 0.001 0.000 0.196 140 E C 0.996 177.604 176.600 0.013 0.000 0.996 140 E CA 0.927 57.328 56.400 0.002 0.000 0.832 140 E CB -0.000 29.700 29.700 0.001 0.000 0.756 140 E HN 0.557 nan 8.360 nan 0.000 0.491 141 Q N 0.299 120.112 119.800 0.022 0.000 2.222 141 Q HA 0.068 4.408 4.340 0.001 0.000 0.206 141 Q C -0.483 175.542 176.000 0.042 0.000 0.877 141 Q CA 0.061 55.882 55.803 0.031 0.000 0.958 141 Q CB 0.086 28.845 28.738 0.034 0.000 1.075 141 Q HN 0.327 nan 8.270 nan 0.000 0.483 142 N N 0.477 119.200 118.700 0.039 0.000 2.721 142 N HA -0.202 4.539 4.740 0.001 0.000 0.249 142 N C -0.950 174.599 175.510 0.066 0.000 1.072 142 N CA 0.443 53.520 53.050 0.045 0.000 0.710 142 N CB -1.215 37.294 38.487 0.036 0.000 0.993 142 N HN 0.334 nan 8.380 nan 0.000 0.547 143 I N 0.146 120.765 120.570 0.083 0.000 2.362 143 I HA 0.447 4.617 4.170 0.001 0.000 0.289 143 I C 1.307 177.504 176.117 0.134 0.000 0.994 143 I CA -0.740 60.632 61.300 0.120 0.000 1.158 143 I CB 1.464 39.549 38.000 0.142 0.000 1.315 143 I HN 0.194 nan 8.210 nan 0.000 0.451 147 V N 3.278 122.944 119.914 -0.415 0.000 2.417 147 V HA 0.666 4.786 4.120 0.001 0.000 0.291 147 V C -0.606 175.349 176.094 -0.231 0.000 1.024 147 V CA -0.709 61.377 62.300 -0.356 0.000 0.861 147 V CB 1.521 33.186 31.823 -0.263 0.000 0.985 147 V HN 0.716 nan 8.190 nan 0.000 0.436 148 Q N 1.930 121.523 119.800 -0.344 0.000 2.351 148 Q HA 0.589 4.929 4.340 0.001 0.000 0.273 148 Q C -1.202 174.429 176.000 -0.616 0.000 1.077 148 Q CA -0.681 54.930 55.803 -0.321 0.000 0.843 148 Q CB 2.441 31.061 28.738 -0.196 0.000 1.367 148 Q HN 0.861 nan 8.270 nan 0.000 0.449 149 H N 0.657 119.565 119.070 -0.269 0.000 2.761 149 H HA 0.270 4.826 4.556 0.001 0.000 0.263 149 H C -0.746 174.436 175.328 -0.243 0.000 1.292 149 H CA -0.022 55.917 56.048 -0.182 0.000 1.540 149 H CB 0.231 29.922 29.762 -0.119 0.000 1.569 149 H HN 0.467 nan 8.280 nan 0.000 0.510 150 Y N 0.344 120.728 120.300 0.140 0.000 2.524 150 Y HA 0.082 4.633 4.550 0.001 0.000 0.266 150 Y C 0.765 176.729 175.900 0.107 0.000 1.180 150 Y CA -0.742 57.440 58.100 0.137 0.000 1.244 150 Y CB 0.081 38.625 38.460 0.139 0.000 1.125 150 Y HN 0.537 nan 8.280 nan 0.000 0.524 151 N N 1.531 120.342 118.700 0.186 0.000 2.515 151 N HA 0.135 4.875 4.740 0.001 0.000 0.279 151 N C -2.229 173.352 175.510 0.119 0.000 1.164 151 N CA -1.286 51.846 53.050 0.138 0.000 0.982 151 N CB 1.407 39.942 38.487 0.080 0.000 1.170 151 N HN 0.027 nan 8.380 nan 0.000 0.474 152 P HA 0.116 nan 4.420 nan 0.000 0.258 152 P C 1.158 178.524 177.300 0.109 0.000 1.416 152 P CA -0.226 62.936 63.100 0.104 0.000 0.927 152 P CB 0.304 32.055 31.700 0.084 0.000 1.444 153 L N 1.391 122.686 121.223 0.120 0.000 2.042 153 L HA -0.140 4.200 4.340 0.001 0.000 0.210 153 L C 2.085 179.011 176.870 0.094 0.000 1.076 153 L CA 1.834 56.737 54.840 0.105 0.000 0.749 153 L CB -0.579 41.557 42.059 0.128 0.000 0.893 153 L HN -0.026 nan 8.230 nan 0.000 0.432 154 V N -5.476 114.512 119.914 0.123 0.000 3.596 154 V HA 0.130 4.251 4.120 0.001 0.000 0.289 154 V C 1.580 177.771 176.094 0.162 0.000 1.336 154 V CA 0.316 62.684 62.300 0.114 0.000 1.137 154 V CB -0.422 31.466 31.823 0.109 0.000 0.966 154 V HN 0.195 nan 8.190 nan 0.000 0.428 155 D N 2.800 123.294 120.400 0.156 0.000 2.103 155 D HA -0.146 4.495 4.640 0.001 0.000 0.190 155 D C 2.336 178.727 176.300 0.151 0.000 0.997 155 D CA 2.414 56.520 54.000 0.178 0.000 0.833 155 D CB -0.409 40.481 40.800 0.150 0.000 0.961 155 D HN 0.547 nan 8.370 nan 0.000 0.447 156 A N 0.512 123.393 122.820 0.102 0.000 1.892 156 A HA -0.286 4.034 4.320 0.001 0.000 0.218 156 A C 2.117 179.738 177.584 0.061 0.000 1.188 156 A CA 1.900 53.979 52.037 0.070 0.000 0.631 156 A CB -0.737 18.291 19.000 0.046 0.000 0.822 156 A HN 0.268 nan 8.150 nan 0.000 0.447 157 Q N -0.751 119.087 119.800 0.063 0.000 2.079 157 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 157 Q C 2.208 178.247 176.000 0.064 0.000 0.974 157 Q CA 1.531 57.359 55.803 0.041 0.000 0.840 157 Q CB -0.295 28.460 28.738 0.028 0.000 0.898 157 Q HN 0.511 nan 8.270 nan 0.000 0.430 158 V N 0.927 120.939 119.914 0.162 0.000 2.343 158 V HA -0.264 3.857 4.120 0.001 0.000 0.247 158 V C 2.266 178.487 176.094 0.211 0.000 1.051 158 V CA 1.838 64.297 62.300 0.264 0.000 1.036 158 V CB -0.901 31.161 31.823 0.399 0.000 0.654 158 V HN 0.378 nan 8.190 nan 0.000 0.451 159 A N -0.577 122.334 122.820 0.152 0.000 1.933 159 A HA -0.265 4.056 4.320 0.001 0.000 0.218 159 A C 2.290 179.873 177.584 -0.001 0.000 1.175 159 A CA 2.022 54.095 52.037 0.061 0.000 0.628 159 A CB -0.426 18.602 19.000 0.048 0.000 0.814 159 A HN 0.645 nan 8.150 nan 0.000 0.444 160 E N -0.199 119.995 120.200 -0.010 0.000 2.046 160 E HA -0.197 4.153 4.350 0.001 0.000 0.190 160 E C 2.086 178.622 176.600 -0.108 0.000 0.982 160 E CA 1.251 57.621 56.400 -0.050 0.000 0.800 160 E CB -0.171 29.506 29.700 -0.039 0.000 0.756 160 E HN 0.583 nan 8.360 nan 0.000 0.449 161 K N -0.572 119.720 120.400 -0.179 0.000 2.113 161 K HA -0.190 4.130 4.320 0.001 0.000 0.208 161 K C 1.169 177.458 176.600 -0.519 0.000 1.047 161 K CA 1.660 57.710 56.287 -0.394 0.000 0.928 161 K CB -0.078 32.070 32.500 -0.586 0.000 0.716 161 K HN 0.225 nan 8.250 nan 0.000 0.446 162 Y N 0.589 120.874 120.300 -0.025 0.000 2.467 162 Y HA 0.166 4.716 4.550 0.000 0.000 0.250 162 Y C -0.358 175.474 175.900 -0.114 0.000 1.155 162 Y CA -0.484 57.582 58.100 -0.056 0.000 1.249 162 Y CB 0.548 38.979 38.460 -0.049 0.000 1.146 162 Y HN 0.076 nan 8.280 nan 0.000 0.524 163 D N 1.351 121.732 120.400 -0.032 0.000 2.737 163 D HA -0.190 4.450 4.640 0.001 0.000 0.238 163 D C -0.373 175.812 176.300 -0.191 0.000 1.157 163 D CA 0.641 54.585 54.000 -0.094 0.000 0.694 163 D CB -0.985 39.768 40.800 -0.078 0.000 1.021 163 D HN 0.323 nan 8.370 nan 0.000 0.420 164 L N -0.307 120.757 121.223 -0.264 0.000 2.456 164 L HA 0.366 4.706 4.340 0.001 0.000 0.257 164 L C -1.542 174.970 176.870 -0.597 0.000 1.162 164 L CA -1.689 52.796 54.840 -0.591 0.000 0.808 164 L CB -0.095 41.554 42.059 -0.684 0.000 1.136 164 L HN -0.199 nan 8.230 nan 0.000 0.466 165 P HA -0.031 nan 4.420 nan 0.000 0.268 165 P C 0.588 177.687 177.300 -0.335 0.000 1.204 165 P CA 0.075 62.837 63.100 -0.563 0.000 0.768 165 P CB 0.697 32.010 31.700 -0.644 0.000 0.842 166 T N 1.488 115.954 114.554 -0.147 0.000 3.025 166 T HA -0.124 4.226 4.350 0.001 0.000 0.270 166 T C 1.127 175.854 174.700 0.045 0.000 1.126 166 T CA 1.764 63.839 62.100 -0.043 0.000 1.105 166 T CB -0.910 67.945 68.868 -0.022 0.000 0.884 166 T HN 0.380 nan 8.240 nan 0.000 0.522 167 N N -0.720 118.031 118.700 0.086 0.000 2.446 167 N HA 0.052 4.792 4.740 0.001 0.000 0.179 167 N C -0.573 175.124 175.510 0.313 0.000 1.054 167 N CA -0.027 53.132 53.050 0.182 0.000 0.905 167 N CB 0.132 38.729 38.487 0.184 0.000 0.973 167 N HN 0.376 nan 8.380 nan 0.000 0.448 168 W N 3.325 124.607 121.300 -0.030 0.000 2.666 168 W HA 0.194 4.854 4.660 0.000 0.000 0.365 168 W C 0.895 177.504 176.519 0.150 0.000 1.224 168 W CA -0.872 56.457 57.345 -0.027 0.000 1.515 168 W CB -0.597 28.639 29.460 -0.374 0.000 1.562 168 W HN -0.059 nan 8.180 nan 0.000 0.455 172 A N 1.101 123.753 122.820 -0.280 0.000 2.599 172 A HA 0.711 5.031 4.320 0.001 0.000 0.294 172 A C -1.858 175.509 177.584 -0.361 0.000 1.055 172 A CA -0.637 51.191 52.037 -0.348 0.000 0.683 172 A CB 1.517 20.420 19.000 -0.162 0.000 1.278 172 A HN -0.032 nan 8.150 nan 0.000 0.412 173 Q N 0.246 119.842 119.800 -0.341 0.000 2.330 173 Q HA 0.721 5.061 4.340 0.001 0.000 0.269 173 Q C -1.326 174.597 176.000 -0.128 0.000 1.022 173 Q CA -0.110 55.531 55.803 -0.270 0.000 0.796 173 Q CB 2.127 30.742 28.738 -0.204 0.000 1.271 173 Q HN 0.555 nan 8.270 nan 0.000 0.450 174 I N 4.586 125.090 120.570 -0.110 0.000 2.382 174 I HA 0.394 4.564 4.170 0.001 0.000 0.285 174 I C -2.379 173.821 176.117 0.138 0.000 1.007 174 I CA -2.025 59.229 61.300 -0.077 0.000 1.142 174 I CB 1.751 39.627 38.000 -0.207 0.000 1.289 174 I HN 0.418 nan 8.210 nan 0.000 0.453 175 P HA 0.393 nan 4.420 nan 0.000 0.297 175 P C -1.182 176.210 177.300 0.153 0.000 1.319 175 P CA -0.380 62.830 63.100 0.183 0.000 0.810 175 P CB 0.876 32.546 31.700 -0.049 0.000 0.947 176 F N 1.014 120.966 119.950 0.003 0.000 2.593 176 F HA 0.952 5.480 4.527 0.002 0.000 0.320 176 F C 0.007 175.835 175.800 0.046 0.000 1.060 176 F CA -0.991 57.007 58.000 -0.003 0.000 0.940 176 F CB 1.575 40.564 39.000 -0.020 0.000 1.268 176 F HN 0.614 nan 8.300 nan 0.000 0.475 177 G N 0.217 109.090 108.800 0.123 0.000 2.435 177 G HA2 0.466 4.426 3.960 0.001 0.000 0.296 177 G HA3 0.466 4.426 3.960 0.001 0.000 0.296 177 G C -1.631 173.330 174.900 0.100 0.000 1.240 177 G CA -0.377 44.749 45.100 0.042 0.000 0.872 177 G HN 1.125 nan 8.290 nan 0.000 0.480 178 S N -0.603 115.136 115.700 0.064 0.000 2.584 178 S HA 0.602 5.072 4.470 0.001 0.000 0.273 178 S C 0.156 174.790 174.600 0.058 0.000 1.311 178 S CA -0.516 57.723 58.200 0.064 0.000 1.034 178 S CB 1.052 64.281 63.200 0.047 0.000 0.939 178 S HN 0.593 nan 8.310 nan 0.000 0.513 179 I N 3.005 123.610 120.570 0.059 0.000 2.347 179 I HA 0.130 4.300 4.170 0.001 0.000 0.294 179 I C 0.972 177.114 176.117 0.042 0.000 1.090 179 I CA -0.136 61.196 61.300 0.053 0.000 1.314 179 I CB 0.453 38.484 38.000 0.053 0.000 1.423 179 I HN 0.734 nan 8.210 nan 0.000 0.503 180 E N 5.383 125.607 120.200 0.041 0.000 2.447 180 E HA 0.300 4.651 4.350 0.001 0.000 0.195 180 E C 0.196 176.817 176.600 0.034 0.000 1.028 180 E CA 0.050 56.470 56.400 0.033 0.000 0.876 180 E CB 0.788 30.505 29.700 0.028 0.000 0.885 180 E HN 0.684 nan 8.360 nan 0.000 0.500 181 A N 1.520 124.365 122.820 0.042 0.000 2.565 181 A HA 0.504 4.825 4.320 0.001 0.000 0.298 181 A C -2.834 174.779 177.584 0.049 0.000 1.062 181 A CA -1.165 50.897 52.037 0.042 0.000 0.723 181 A CB 0.693 19.720 19.000 0.045 0.000 1.282 181 A HN -0.156 nan 8.150 nan 0.000 0.400 182 P HA 0.447 nan 4.420 nan 0.000 0.271 182 P C 0.310 177.643 177.300 0.054 0.000 1.238 182 P CA 0.213 63.337 63.100 0.040 0.000 0.794 182 P CB 0.581 32.300 31.700 0.031 0.000 0.959 183 A N 0.992 123.842 122.820 0.050 0.000 2.296 183 A HA 0.567 4.887 4.320 0.001 0.000 0.264 183 A C 1.056 178.676 177.584 0.060 0.000 1.097 183 A CA 0.175 52.253 52.037 0.067 0.000 0.811 183 A CB -0.441 18.588 19.000 0.048 0.000 1.072 183 A HN 0.590 nan 8.150 nan 0.000 0.495 184 G N -0.657 108.187 108.800 0.073 0.000 2.467 184 G HA2 0.388 4.349 3.960 0.001 0.000 0.243 184 G HA3 0.388 4.349 3.960 0.001 0.000 0.243 184 G C 0.055 174.976 174.900 0.035 0.000 1.521 184 G CA 0.193 45.325 45.100 0.052 0.000 1.055 184 G HN 0.793 nan 8.290 nan 0.000 0.553 185 E N -0.514 119.701 120.200 0.026 0.000 2.283 185 E HA 0.404 4.755 4.350 0.001 0.000 0.267 185 E C -0.201 176.398 176.600 -0.002 0.000 1.045 185 E CA -0.338 56.075 56.400 0.021 0.000 0.884 185 E CB 0.808 30.521 29.700 0.023 0.000 1.106 185 E HN 0.271 nan 8.360 nan 0.000 0.408 186 K N 2.149 122.548 120.400 -0.003 0.000 2.156 186 K HA 0.397 4.717 4.320 0.001 0.000 0.254 186 K C -0.776 175.739 176.600 -0.143 0.000 0.950 186 K CA -0.745 55.477 56.287 -0.110 0.000 0.849 186 K CB 1.431 33.871 32.500 -0.100 0.000 1.100 186 K HN 0.416 nan 8.250 nan 0.000 0.434 187 E N 1.453 121.461 120.200 -0.321 0.000 2.187 187 E HA 0.434 4.784 4.350 0.001 0.000 0.268 187 E C -1.140 175.182 176.600 -0.464 0.000 0.896 187 E CA -0.413 55.853 56.400 -0.223 0.000 0.766 187 E CB 1.156 30.780 29.700 -0.127 0.000 1.142 187 E HN 0.263 nan 8.360 nan 0.000 0.408 191 D N 1.461 121.874 120.400 0.022 0.000 2.182 191 D HA -0.216 4.424 4.640 0.001 0.000 0.201 191 D C 2.090 178.416 176.300 0.043 0.000 0.986 191 D CA 2.123 56.154 54.000 0.053 0.000 0.847 191 D CB 0.097 41.019 40.800 0.204 0.000 0.942 191 D HN 0.882 nan 8.370 nan 0.000 0.467 192 Q N 0.163 119.983 119.800 0.034 0.000 2.437 192 Q HA -0.051 4.289 4.340 0.001 0.000 0.210 192 Q C 1.105 177.103 176.000 -0.003 0.000 0.972 192 Q CA 0.818 56.638 55.803 0.029 0.000 0.903 192 Q CB 0.050 28.799 28.738 0.018 0.000 0.967 192 Q HN 0.151 nan 8.270 nan 0.000 0.486 193 E N 0.785 120.960 120.200 -0.042 0.000 2.364 193 E HA 0.040 4.391 4.350 0.001 0.000 0.196 193 E C 1.513 178.039 176.600 -0.122 0.000 0.990 193 E CA 0.202 56.567 56.400 -0.058 0.000 0.886 193 E CB 0.294 29.963 29.700 -0.050 0.000 0.866 193 E HN 0.396 nan 8.360 nan 0.000 0.493 194 R N -0.589 119.760 120.500 -0.251 0.000 2.175 194 R HA 0.112 4.453 4.340 0.001 0.000 0.202 194 R C -0.074 175.873 176.300 -0.589 0.000 1.018 194 R CA 0.397 56.183 56.100 -0.524 0.000 1.029 194 R CB 0.478 30.238 30.300 -0.900 0.000 0.959 194 R HN -0.111 nan 8.270 nan 0.000 0.480 195 F N -0.328 119.633 119.950 0.019 0.000 2.631 195 F HA 0.528 5.056 4.527 0.000 0.000 0.328 195 F C -0.577 175.233 175.800 0.017 0.000 1.067 195 F CA -0.904 57.107 58.000 0.019 0.000 0.969 195 F CB 1.681 40.683 39.000 0.003 0.000 1.332 195 F HN -0.370 nan 8.300 nan 0.000 0.490 196 K N 0.849 121.399 120.400 0.250 0.000 2.543 196 K HA 0.707 5.027 4.320 0.001 0.000 0.255 196 K C -1.999 174.639 176.600 0.063 0.000 0.934 196 K CA -0.774 55.587 56.287 0.124 0.000 0.810 196 K CB 3.082 35.743 32.500 0.268 0.000 1.315 196 K HN 0.342 nan 8.250 nan 0.000 0.433 197 V N 3.322 123.118 119.914 -0.197 0.000 2.588 197 V HA 0.575 4.695 4.120 0.001 0.000 0.304 197 V C -1.267 174.550 176.094 -0.463 0.000 1.042 197 V CA -0.769 61.427 62.300 -0.172 0.000 0.877 197 V CB 1.071 32.813 31.823 -0.133 0.000 0.996 197 V HN 0.591 nan 8.190 nan 0.000 0.425 198 F N 2.061 122.019 119.950 0.013 0.000 2.547 198 F HA 0.867 5.394 4.527 0.000 0.000 0.316 198 F C 0.615 176.418 175.800 0.005 0.000 1.121 198 F CA 0.166 58.172 58.000 0.010 0.000 0.911 198 F CB 2.326 41.334 39.000 0.013 0.000 1.179 198 F HN 0.908 nan 8.300 nan 0.000 0.443 199 G N 2.404 111.298 108.800 0.157 0.000 2.661 199 G HA2 0.099 4.060 3.960 0.001 0.000 0.685 199 G HA3 0.099 4.060 3.960 0.001 0.000 0.685 199 G C -2.110 172.814 174.900 0.041 0.000 1.298 199 G CA -1.030 44.126 45.100 0.093 0.000 0.855 199 G HN 0.652 nan 8.290 nan 0.000 0.560 200 D N -0.669 119.749 120.400 0.029 0.000 2.552 200 D HA 0.541 5.182 4.640 0.001 0.000 0.239 200 D C -0.299 176.007 176.300 0.011 0.000 1.139 200 D CA -0.717 53.290 54.000 0.012 0.000 0.914 200 D CB 1.980 42.785 40.800 0.008 0.000 1.461 200 D HN 0.347 nan 8.370 nan 0.000 0.462 201 L N 1.203 122.427 121.223 0.003 0.000 2.452 201 L HA 0.103 4.443 4.340 0.001 0.000 0.267 201 L C 1.219 178.091 176.870 0.003 0.000 1.188 201 L CA 0.260 55.101 54.840 0.002 0.000 0.821 201 L CB 0.089 42.146 42.059 -0.003 0.000 1.102 201 L HN 0.440 nan 8.230 nan 0.000 0.470 202 E N 0.000 120.202 120.200 0.003 0.000 2.725 202 E HA 0.000 4.350 4.350 0.001 0.000 0.291 202 E CA 0.000 56.402 56.400 0.003 0.000 0.976 202 E CB 0.000 29.702 29.700 0.003 0.000 0.812 202 E HN 0.000 nan 8.360 nan 0.000 0.440