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 2fb1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYYSSNPTFY LGIDCIIFGF NEGEISLLLL KRNFEPAXGE WSLXGGFVQK DATA SEQUENCE DESVDDAAKR VLAELTGLEN VYXEQVGAFG AIDRDPGERV VSIAYYALIN DATA SEQUENCE INEYDRELVQ KHNAYWVNIN ELPALIFDHP EXVDKAREXX KQKASVEPIG DATA SEQUENCE FNLLPKLFTL SQLQSLYEAI YGEPXDKRNF RKRVAEXDFI EKTDKIDKLG DATA SEQUENCE SKRGAALYKF NGKAYRKDPK FKL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.259 175.510 -0.418 0.000 1.280 3 N CA 0.000 52.731 53.050 -0.531 0.000 0.885 3 N CB 0.000 37.936 38.487 -0.919 0.000 1.341 4 Y N 0.158 120.321 120.300 -0.229 0.000 2.337 4 Y HA 0.262 4.813 4.550 0.001 0.000 0.293 4 Y C 1.828 177.740 175.900 0.020 0.000 1.123 4 Y CA 1.192 59.197 58.100 -0.158 0.000 1.201 4 Y CB -0.155 38.160 38.460 -0.241 0.000 1.011 4 Y HN 0.542 nan 8.280 nan 0.000 0.545 5 Y N -0.273 120.108 120.300 0.136 0.000 2.523 5 Y HA 0.034 4.584 4.550 0.000 0.000 0.279 5 Y C 2.391 178.311 175.900 0.034 0.000 1.139 5 Y CA -0.138 58.015 58.100 0.087 0.000 1.296 5 Y CB -0.871 37.639 38.460 0.083 0.000 1.045 5 Y HN 0.195 nan 8.280 nan 0.000 0.538 6 S N -0.552 115.230 115.700 0.136 0.000 2.555 6 S HA -0.101 4.369 4.470 0.000 0.000 0.230 6 S C 1.711 176.332 174.600 0.036 0.000 0.978 6 S CA 0.778 59.013 58.200 0.060 0.000 0.934 6 S CB -0.680 62.524 63.200 0.007 0.000 0.766 6 S HN 0.381 nan 8.310 nan 0.000 0.533 7 S N 0.972 116.705 115.700 0.055 0.000 2.593 7 S HA 0.222 4.692 4.470 0.000 0.000 0.217 7 S C 0.350 174.968 174.600 0.030 0.000 0.966 7 S CA -0.675 57.546 58.200 0.034 0.000 0.914 7 S CB -0.436 62.789 63.200 0.042 0.000 0.776 7 S HN 0.464 nan 8.310 nan 0.000 0.523 8 N N 3.271 121.995 118.700 0.039 0.000 2.466 8 N HA 0.470 5.210 4.740 0.000 0.000 0.294 8 N C -2.709 172.772 175.510 -0.050 0.000 1.129 8 N CA -1.262 51.799 53.050 0.018 0.000 0.931 8 N CB 0.953 39.467 38.487 0.045 0.000 1.193 8 N HN 0.234 nan 8.380 nan 0.000 0.500 9 P HA 0.134 nan 4.420 nan 0.000 0.274 9 P C -0.271 176.745 177.300 -0.473 0.000 1.246 9 P CA -0.172 62.735 63.100 -0.322 0.000 0.795 9 P CB 0.417 31.856 31.700 -0.436 0.000 1.006 10 T N -2.054 112.135 114.554 -0.608 0.000 2.942 10 T HA 0.758 5.108 4.350 0.000 0.000 0.289 10 T C -0.765 173.417 174.700 -0.864 0.000 1.044 10 T CA -0.567 61.208 62.100 -0.542 0.000 1.023 10 T CB 0.822 69.530 68.868 -0.266 0.000 1.123 10 T HN 0.191 nan 8.240 nan 0.000 0.512 11 F N -0.454 119.430 119.950 -0.111 0.000 2.588 11 F HA 0.485 5.012 4.527 0.000 0.000 0.310 11 F C -0.744 175.001 175.800 -0.092 0.000 1.082 11 F CA -1.478 56.459 58.000 -0.106 0.000 0.929 11 F CB 1.340 40.343 39.000 0.005 0.000 1.254 11 F HN 0.554 nan 8.300 nan 0.000 0.455 12 Y N 2.800 123.266 120.300 0.277 0.000 2.717 12 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 12 Y C 0.221 176.316 175.900 0.326 0.000 1.217 12 Y CA 0.128 58.399 58.100 0.285 0.000 1.506 12 Y CB 0.117 38.764 38.460 0.312 0.000 1.268 12 Y HN 0.318 nan 8.280 nan 0.000 0.561 13 L N 4.222 125.731 121.223 0.478 0.000 2.301 13 L HA 0.451 4.791 4.340 0.000 0.000 0.278 13 L C 0.762 177.787 176.870 0.258 0.000 1.022 13 L CA -0.532 54.494 54.840 0.310 0.000 0.854 13 L CB 0.753 42.947 42.059 0.225 0.000 1.226 13 L HN 0.839 nan 8.230 nan 0.000 0.429 14 G N 4.224 113.079 108.800 0.091 0.000 2.537 14 G HA2 0.515 4.475 3.960 0.000 0.000 0.273 14 G HA3 0.515 4.475 3.960 0.000 0.000 0.273 14 G C -0.411 174.452 174.900 -0.062 0.000 1.189 14 G CA -0.441 44.534 45.100 -0.210 0.000 0.881 14 G HN 0.309 nan 8.290 nan 0.000 0.535 15 I N 0.731 121.230 120.570 -0.118 0.000 2.509 15 I HA 0.385 4.556 4.170 0.000 0.000 0.293 15 I C -0.993 175.085 176.117 -0.066 0.000 1.020 15 I CA -0.643 60.644 61.300 -0.022 0.000 1.088 15 I CB 1.983 39.957 38.000 -0.043 0.000 1.267 15 I HN 0.351 nan 8.210 nan 0.000 0.430 16 D N 4.653 125.033 120.400 -0.034 0.000 2.646 16 D HA 0.379 5.019 4.640 0.000 0.000 0.245 16 D C -1.192 175.070 176.300 -0.064 0.000 1.099 16 D CA -0.033 53.893 54.000 -0.123 0.000 0.849 16 D CB 2.739 43.354 40.800 -0.310 0.000 1.448 16 D HN 0.381 nan 8.370 nan 0.000 0.489 17 C N 2.398 121.644 119.300 -0.089 0.000 2.298 17 C HA 0.493 4.954 4.460 0.000 0.000 0.323 17 C C 0.216 175.152 174.990 -0.090 0.000 1.284 17 C CA -0.715 58.280 59.018 -0.039 0.000 1.577 17 C CB -0.325 27.385 27.740 -0.050 0.000 2.249 17 C HN 0.429 nan 8.230 nan 0.000 0.497 18 I N 4.589 125.131 120.570 -0.047 0.000 2.301 18 I HA 0.345 4.516 4.170 0.000 0.000 0.292 18 I C 0.036 176.074 176.117 -0.132 0.000 1.046 18 I CA 0.419 61.622 61.300 -0.161 0.000 1.282 18 I CB 0.289 38.187 38.000 -0.169 0.000 1.409 18 I HN 0.481 nan 8.210 nan 0.000 0.484 19 I N 6.935 127.384 120.570 -0.203 0.000 2.359 19 I HA 0.322 4.492 4.170 0.000 0.000 0.284 19 I C -0.590 175.547 176.117 0.034 0.000 1.018 19 I CA -0.440 60.836 61.300 -0.041 0.000 1.173 19 I CB 0.430 38.360 38.000 -0.117 0.000 1.326 19 I HN 0.278 nan 8.210 nan 0.000 0.462 20 F N 3.811 123.900 119.950 0.232 0.000 2.384 20 F HA 0.668 5.195 4.527 0.000 0.000 0.338 20 F C 1.051 177.036 175.800 0.307 0.000 1.103 20 F CA -0.103 58.041 58.000 0.240 0.000 1.157 20 F CB 1.625 40.694 39.000 0.114 0.000 1.167 20 F HN 0.407 nan 8.300 nan 0.000 0.529 21 G N 1.794 110.858 108.800 0.440 0.000 2.680 21 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 21 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 21 G C -2.412 172.515 174.900 0.046 0.000 1.355 21 G CA -0.622 44.490 45.100 0.022 0.000 0.903 21 G HN 0.428 nan 8.290 nan 0.000 0.474 22 F N 1.090 120.913 119.950 -0.212 0.000 2.557 22 F HA 0.691 5.218 4.527 0.000 0.000 0.316 22 F C -0.883 174.798 175.800 -0.198 0.000 1.141 22 F CA -1.006 56.886 58.000 -0.180 0.000 0.922 22 F CB 1.994 40.889 39.000 -0.175 0.000 1.194 22 F HN 0.483 nan 8.300 nan 0.000 0.443 23 N N 4.185 122.284 118.700 -1.001 0.000 2.371 23 N HA 0.179 4.919 4.740 0.000 0.000 0.280 23 N C -1.362 173.657 175.510 -0.818 0.000 1.084 23 N CA -0.360 52.182 53.050 -0.846 0.000 0.892 23 N CB 1.684 39.894 38.487 -0.462 0.000 1.653 23 N HN 0.752 nan 8.380 nan 0.000 0.480 24 E N 1.615 121.436 120.200 -0.632 0.000 2.360 24 E HA -0.224 4.126 4.350 0.000 0.000 0.238 24 E C 0.641 177.048 176.600 -0.321 0.000 1.186 24 E CA 1.249 57.434 56.400 -0.359 0.000 0.719 24 E CB -1.724 27.840 29.700 -0.227 0.000 1.236 24 E HN 1.096 nan 8.360 nan 0.000 0.386 25 G N -0.155 108.401 108.800 -0.406 0.000 2.148 25 G HA2 -0.341 3.620 3.960 0.000 0.000 0.254 25 G HA3 -0.341 3.620 3.960 0.000 0.000 0.254 25 G C 0.001 174.898 174.900 -0.005 0.000 0.981 25 G CA 0.893 45.974 45.100 -0.031 0.000 0.670 25 G HN 0.379 nan 8.290 nan 0.000 0.528 26 E N -0.856 119.200 120.200 -0.240 0.000 2.293 26 E HA 0.656 5.007 4.350 0.000 0.000 0.270 26 E C -0.163 176.433 176.600 -0.006 0.000 0.879 26 E CA -0.930 55.428 56.400 -0.070 0.000 0.756 26 E CB 1.973 31.614 29.700 -0.097 0.000 1.208 26 E HN 0.252 nan 8.360 nan 0.000 0.428 27 I N 1.952 122.597 120.570 0.125 0.000 2.396 27 I HA 0.264 4.435 4.170 0.000 0.000 0.292 27 I C -0.257 175.935 176.117 0.125 0.000 0.999 27 I CA 0.065 61.470 61.300 0.174 0.000 1.310 27 I CB 1.192 39.309 38.000 0.195 0.000 1.404 27 I HN 0.415 nan 8.210 nan 0.000 0.496 28 S N 6.095 121.891 115.700 0.160 0.000 2.599 28 S HA 0.681 5.151 4.470 0.000 0.000 0.287 28 S C -0.646 174.142 174.600 0.314 0.000 1.105 28 S CA -0.849 57.472 58.200 0.202 0.000 0.899 28 S CB 1.907 65.243 63.200 0.226 0.000 1.100 28 S HN 0.317 nan 8.310 nan 0.000 0.482 29 L N 1.434 122.771 121.223 0.189 0.000 2.331 29 L HA 0.534 4.874 4.340 0.000 0.000 0.275 29 L C -0.660 176.161 176.870 -0.082 0.000 1.022 29 L CA -0.837 54.022 54.840 0.032 0.000 0.812 29 L CB 0.996 42.954 42.059 -0.168 0.000 1.257 29 L HN 0.424 nan 8.230 nan 0.000 0.435 30 L N 3.887 124.788 121.223 -0.537 0.000 2.278 30 L HA 0.440 4.781 4.340 0.000 0.000 0.287 30 L C -0.703 175.921 176.870 -0.410 0.000 1.072 30 L CA -0.200 54.078 54.840 -0.938 0.000 0.819 30 L CB 0.706 41.931 42.059 -1.389 0.000 1.176 30 L HN 0.485 nan 8.230 nan 0.000 0.435 31 L N 4.906 126.017 121.223 -0.187 0.000 2.341 31 L HA 0.534 4.874 4.340 0.000 0.000 0.267 31 L C -0.545 176.410 176.870 0.141 0.000 1.009 31 L CA -0.824 54.048 54.840 0.053 0.000 0.819 31 L CB 2.289 44.483 42.059 0.225 0.000 1.323 31 L HN 0.453 nan 8.230 nan 0.000 0.425 32 L N 1.953 123.247 121.223 0.117 0.000 2.312 32 L HA 0.406 4.746 4.340 0.000 0.000 0.281 32 L C 0.016 176.804 176.870 -0.136 0.000 1.070 32 L CA -0.420 54.431 54.840 0.018 0.000 0.805 32 L CB 1.159 43.234 42.059 0.028 0.000 1.174 32 L HN 0.499 nan 8.230 nan 0.000 0.434 33 K N 4.307 124.465 120.400 -0.404 0.000 2.299 33 K HA 0.272 4.592 4.320 0.000 0.000 0.268 33 K C -0.309 176.027 176.600 -0.440 0.000 1.075 33 K CA -0.630 55.152 56.287 -0.840 0.000 0.936 33 K CB 0.471 32.276 32.500 -1.158 0.000 1.228 33 K HN 0.495 nan 8.250 nan 0.000 0.454 34 R N 2.452 122.691 120.500 -0.435 0.000 2.502 34 R HA -0.069 4.271 4.340 0.000 0.000 0.292 34 R C 0.741 176.842 176.300 -0.332 0.000 0.998 34 R CA 0.519 56.359 56.100 -0.432 0.000 1.056 34 R CB 0.085 29.945 30.300 -0.732 0.000 0.939 34 R HN 0.770 nan 8.270 nan 0.000 0.411 35 N N 3.099 121.722 118.700 -0.129 0.000 2.251 35 N HA 0.042 4.782 4.740 0.000 0.000 0.217 35 N C -0.771 174.789 175.510 0.083 0.000 1.124 35 N CA -0.336 52.696 53.050 -0.031 0.000 0.843 35 N CB 0.362 38.856 38.487 0.013 0.000 1.024 35 N HN 0.323 nan 8.380 nan 0.000 0.501 36 F N -1.512 118.396 119.950 -0.071 0.000 2.626 36 F HA 0.628 5.155 4.527 0.000 0.000 0.311 36 F C -0.492 175.286 175.800 -0.036 0.000 1.088 36 F CA -1.633 56.339 58.000 -0.047 0.000 0.949 36 F CB 1.045 40.025 39.000 -0.034 0.000 1.322 36 F HN -0.285 nan 8.300 nan 0.000 0.461 37 E N 2.690 122.930 120.200 0.066 0.000 2.349 37 E HA 0.458 4.809 4.350 0.000 0.000 0.265 37 E C -2.419 174.298 176.600 0.195 0.000 1.064 37 E CA -1.903 54.504 56.400 0.012 0.000 0.886 37 E CB 0.630 30.354 29.700 0.040 0.000 1.036 37 E HN 0.510 nan 8.360 nan 0.000 0.413 38 P HA 0.291 nan 4.420 nan 0.000 0.274 38 P C -0.896 176.318 177.300 -0.143 0.000 1.231 38 P CA -0.022 63.096 63.100 0.030 0.000 0.790 38 P CB 0.891 32.680 31.700 0.148 0.000 0.951 42 E N -0.196 119.801 120.200 -0.338 0.000 2.283 42 E HA 0.431 4.781 4.350 0.000 0.000 0.271 42 E C -0.781 175.607 176.600 -0.353 0.000 1.031 42 E CA -0.880 55.349 56.400 -0.286 0.000 0.868 42 E CB 1.306 30.869 29.700 -0.228 0.000 1.094 42 E HN 0.275 nan 8.360 nan 0.000 0.401 43 W N 1.537 122.738 121.300 -0.166 0.000 2.316 43 W HA 0.268 4.928 4.660 0.000 0.000 0.321 43 W C 0.431 176.844 176.519 -0.177 0.000 1.203 43 W CA 0.048 57.313 57.345 -0.134 0.000 1.214 43 W CB 1.130 30.532 29.460 -0.096 0.000 1.169 43 W HN 0.431 nan 8.180 nan 0.000 0.561 44 S N 2.028 117.804 115.700 0.127 0.000 2.615 44 S HA 0.634 5.104 4.470 0.000 0.000 0.269 44 S C -0.836 173.870 174.600 0.176 0.000 1.161 44 S CA -1.071 57.183 58.200 0.090 0.000 0.817 44 S CB 0.584 63.728 63.200 -0.093 0.000 1.131 44 S HN 0.388 nan 8.310 nan 0.000 0.467 48 G N -1.820 106.889 108.800 -0.151 0.000 2.427 48 G HA2 0.670 4.631 3.960 0.000 0.000 0.306 48 G HA3 0.670 4.631 3.960 0.000 0.000 0.306 48 G C -2.147 172.573 174.900 -0.299 0.000 1.280 48 G CA -0.630 44.411 45.100 -0.098 0.000 0.837 48 G HN 0.826 nan 8.290 nan 0.000 0.482 49 F N -0.375 119.598 119.950 0.038 0.000 2.588 49 F HA 0.554 5.082 4.527 0.000 0.000 0.310 49 F C 0.470 176.305 175.800 0.059 0.000 1.082 49 F CA -0.844 57.196 58.000 0.067 0.000 0.929 49 F CB 2.438 41.485 39.000 0.077 0.000 1.254 49 F HN 0.290 nan 8.300 nan 0.000 0.455 50 V N 3.445 123.515 119.914 0.260 0.000 2.599 50 V HA 0.076 4.196 4.120 0.000 0.000 0.300 50 V C 0.067 176.262 176.094 0.167 0.000 1.034 50 V CA -0.277 62.123 62.300 0.167 0.000 1.115 50 V CB 0.141 32.050 31.823 0.143 0.000 0.934 50 V HN 0.558 nan 8.190 nan 0.000 0.485 51 Q N 3.269 123.135 119.800 0.110 0.000 2.195 51 Q HA 0.397 4.737 4.340 0.000 0.000 0.250 51 Q C 0.914 176.951 176.000 0.063 0.000 0.988 51 Q CA -0.669 55.184 55.803 0.083 0.000 0.911 51 Q CB 1.209 29.983 28.738 0.060 0.000 1.258 51 Q HN 0.552 nan 8.270 nan 0.000 0.475 52 K N 0.599 121.028 120.400 0.049 0.000 2.148 52 K HA -0.135 4.185 4.320 0.000 0.000 0.204 52 K C 0.821 177.440 176.600 0.033 0.000 1.050 52 K CA 1.413 57.724 56.287 0.039 0.000 0.942 52 K CB 0.220 32.737 32.500 0.030 0.000 0.724 52 K HN 0.559 nan 8.250 nan 0.000 0.446 53 D N 1.022 121.439 120.400 0.028 0.000 2.336 53 D HA -0.082 4.559 4.640 0.000 0.000 0.229 53 D C -0.232 176.081 176.300 0.022 0.000 1.061 53 D CA 0.201 54.215 54.000 0.022 0.000 0.875 53 D CB -0.203 40.607 40.800 0.017 0.000 0.904 53 D HN 0.413 nan 8.370 nan 0.000 0.525 54 E N -0.550 119.666 120.200 0.027 0.000 2.356 54 E HA 0.393 4.743 4.350 0.000 0.000 0.275 54 E C -0.665 175.951 176.600 0.027 0.000 0.904 54 E CA -1.045 55.368 56.400 0.021 0.000 0.757 54 E CB 1.478 31.187 29.700 0.015 0.000 1.232 54 E HN -0.016 nan 8.360 nan 0.000 0.442 55 S N 1.053 116.764 115.700 0.019 0.000 2.589 55 S HA 0.043 4.513 4.470 0.000 0.000 0.265 55 S C 1.204 175.818 174.600 0.024 0.000 1.342 55 S CA -0.475 57.740 58.200 0.025 0.000 1.005 55 S CB 1.186 64.397 63.200 0.018 0.000 0.909 55 S HN 0.454 nan 8.310 nan 0.000 0.555 56 V N 1.295 121.237 119.914 0.047 0.000 2.343 56 V HA -0.140 3.980 4.120 0.000 0.000 0.247 56 V C 2.227 178.325 176.094 0.007 0.000 1.051 56 V CA 2.160 64.499 62.300 0.066 0.000 1.036 56 V CB -0.965 30.933 31.823 0.126 0.000 0.654 56 V HN 0.850 nan 8.190 nan 0.000 0.451 57 D N 0.086 120.493 120.400 0.011 0.000 2.117 57 D HA -0.164 4.476 4.640 0.000 0.000 0.197 57 D C 1.871 178.061 176.300 -0.185 0.000 0.987 57 D CA 1.478 55.417 54.000 -0.102 0.000 0.829 57 D CB -0.280 40.514 40.800 -0.011 0.000 0.961 57 D HN 0.415 nan 8.370 nan 0.000 0.460 58 D N 0.330 120.673 120.400 -0.095 0.000 2.183 58 D HA -0.028 4.613 4.640 0.000 0.000 0.203 58 D C 2.013 178.252 176.300 -0.101 0.000 0.969 58 D CA 0.895 54.843 54.000 -0.087 0.000 0.842 58 D CB -0.252 40.524 40.800 -0.040 0.000 0.957 58 D HN 0.109 nan 8.370 nan 0.000 0.484 59 A N 1.082 123.846 122.820 -0.093 0.000 1.908 59 A HA -0.103 4.218 4.320 0.000 0.000 0.218 59 A C 2.313 179.800 177.584 -0.161 0.000 1.181 59 A CA 2.255 54.242 52.037 -0.083 0.000 0.627 59 A CB -0.786 18.194 19.000 -0.034 0.000 0.818 59 A HN 0.234 nan 8.150 nan 0.000 0.445 60 A N 0.000 122.630 122.820 -0.317 0.000 1.883 60 A HA -0.199 4.121 4.320 0.000 0.000 0.217 60 A C 2.094 179.505 177.584 -0.288 0.000 1.186 60 A CA 1.926 53.686 52.037 -0.462 0.000 0.624 60 A CB -0.515 17.772 19.000 -1.189 0.000 0.822 60 A HN 0.572 nan 8.150 nan 0.000 0.444 61 K N -0.750 119.505 120.400 -0.243 0.000 2.063 61 K HA -0.197 4.123 4.320 0.000 0.000 0.208 61 K C 2.374 178.916 176.600 -0.097 0.000 1.048 61 K CA 1.626 57.828 56.287 -0.141 0.000 0.928 61 K CB -0.217 32.219 32.500 -0.108 0.000 0.713 61 K HN 0.502 nan 8.250 nan 0.000 0.442 62 R N 1.121 121.567 120.500 -0.089 0.000 2.070 62 R HA -0.140 4.200 4.340 0.000 0.000 0.232 62 R C 2.182 178.444 176.300 -0.063 0.000 1.138 62 R CA 1.595 57.660 56.100 -0.058 0.000 0.936 62 R CB -0.397 29.880 30.300 -0.039 0.000 0.839 62 R HN -0.020 nan 8.270 nan 0.000 0.429 63 V N 1.667 121.533 119.914 -0.079 0.000 2.324 63 V HA -0.287 3.833 4.120 0.000 0.000 0.250 63 V C 2.380 178.412 176.094 -0.103 0.000 1.060 63 V CA 1.899 64.150 62.300 -0.082 0.000 1.042 63 V CB -0.615 31.156 31.823 -0.087 0.000 0.650 63 V HN 0.377 nan 8.190 nan 0.000 0.450 64 L N 0.527 121.689 121.223 -0.102 0.000 1.994 64 L HA -0.119 4.221 4.340 0.000 0.000 0.208 64 L C 2.497 179.321 176.870 -0.076 0.000 1.071 64 L CA 2.390 57.175 54.840 -0.092 0.000 0.745 64 L CB -0.859 41.157 42.059 -0.070 0.000 0.892 64 L HN 0.230 nan 8.230 nan 0.000 0.431 65 A N -0.862 121.926 122.820 -0.054 0.000 1.883 65 A HA -0.274 4.046 4.320 0.000 0.000 0.217 65 A C 2.148 179.709 177.584 -0.038 0.000 1.186 65 A CA 1.908 53.927 52.037 -0.029 0.000 0.624 65 A CB -0.793 18.197 19.000 -0.017 0.000 0.822 65 A HN 0.596 nan 8.150 nan 0.000 0.444 66 E N -1.105 119.065 120.200 -0.050 0.000 2.136 66 E HA -0.256 4.094 4.350 0.000 0.000 0.202 66 E C 1.871 178.381 176.600 -0.149 0.000 1.019 66 E CA 1.585 57.958 56.400 -0.044 0.000 0.819 66 E CB -0.228 29.457 29.700 -0.025 0.000 0.739 66 E HN 0.536 nan 8.360 nan 0.000 0.458 67 L N -0.242 120.816 121.223 -0.275 0.000 2.162 67 L HA -0.027 4.313 4.340 0.000 0.000 0.205 67 L C 2.147 178.897 176.870 -0.200 0.000 1.086 67 L CA 1.934 56.503 54.840 -0.451 0.000 0.778 67 L CB 0.066 41.857 42.059 -0.446 0.000 0.928 67 L HN 0.175 nan 8.230 nan 0.000 0.446 68 T N -5.809 108.694 114.554 -0.085 0.000 2.975 68 T HA 0.354 4.704 4.350 0.000 0.000 0.261 68 T C 1.418 176.174 174.700 0.093 0.000 0.984 68 T CA 0.311 62.430 62.100 0.032 0.000 0.911 68 T CB 0.334 69.225 68.868 0.038 0.000 1.127 68 T HN 0.431 nan 8.240 nan 0.000 0.514 69 G N 1.715 110.543 108.800 0.047 0.000 2.189 69 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 69 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 69 G C -0.061 174.874 174.900 0.058 0.000 0.975 69 G CA 0.490 45.623 45.100 0.055 0.000 0.644 69 G HN 0.656 nan 8.290 nan 0.000 0.537 70 L N 0.481 121.742 121.223 0.063 0.000 2.334 70 L HA 0.647 4.987 4.340 0.000 0.000 0.277 70 L C 0.561 177.456 176.870 0.042 0.000 1.075 70 L CA -0.535 54.347 54.840 0.069 0.000 0.804 70 L CB 1.061 43.179 42.059 0.099 0.000 1.174 70 L HN 0.210 nan 8.230 nan 0.000 0.438 71 E N 1.447 121.674 120.200 0.045 0.000 2.359 71 E HA 0.319 4.669 4.350 0.000 0.000 0.266 71 E C -0.738 175.887 176.600 0.041 0.000 0.920 71 E CA -0.950 55.468 56.400 0.030 0.000 0.788 71 E CB 1.680 31.395 29.700 0.026 0.000 1.279 71 E HN 0.566 nan 8.360 nan 0.000 0.438 72 N N -0.472 118.245 118.700 0.029 0.000 2.738 72 N HA -0.164 4.576 4.740 0.000 0.000 0.249 72 N C -0.999 174.548 175.510 0.061 0.000 1.047 72 N CA -0.071 53.003 53.050 0.040 0.000 0.707 72 N CB -0.864 37.654 38.487 0.051 0.000 0.937 72 N HN 0.066 nan 8.380 nan 0.000 0.545 73 V N 1.127 121.070 119.914 0.049 0.000 2.509 73 V HA 0.239 4.360 4.120 0.000 0.000 0.284 73 V C 0.536 176.674 176.094 0.073 0.000 1.047 73 V CA -0.591 61.759 62.300 0.084 0.000 0.952 73 V CB 0.973 32.839 31.823 0.072 0.000 0.988 73 V HN 0.222 nan 8.190 nan 0.000 0.469 77 Q N 1.722 121.291 119.800 -0.386 0.000 2.296 77 Q HA 0.257 4.597 4.340 0.000 0.000 0.262 77 Q C 0.342 176.158 176.000 -0.306 0.000 0.981 77 Q CA -0.007 55.368 55.803 -0.712 0.000 0.905 77 Q CB 1.107 29.438 28.738 -0.679 0.000 1.186 77 Q HN 0.370 nan 8.270 nan 0.000 0.399 78 V N 2.910 122.703 119.914 -0.201 0.000 2.575 78 V HA 0.294 4.414 4.120 0.000 0.000 0.242 78 V C 0.808 176.926 176.094 0.039 0.000 1.045 78 V CA 1.233 63.569 62.300 0.060 0.000 1.065 78 V CB 0.378 32.330 31.823 0.216 0.000 0.717 78 V HN 0.962 nan 8.190 nan 0.000 0.467 79 G N -1.220 107.584 108.800 0.008 0.000 2.320 79 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 79 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 79 G C -1.516 173.359 174.900 -0.042 0.000 1.344 79 G CA -0.181 44.867 45.100 -0.086 0.000 0.851 79 G HN 0.506 nan 8.290 nan 0.000 0.567 80 A N -0.360 122.364 122.820 -0.159 0.000 2.274 80 A HA 0.795 5.116 4.320 0.000 0.000 0.309 80 A C -1.113 176.338 177.584 -0.222 0.000 1.226 80 A CA -0.412 51.588 52.037 -0.063 0.000 0.853 80 A CB 0.245 19.205 19.000 -0.066 0.000 1.146 80 A HN 0.784 nan 8.150 nan 0.000 0.518 81 F N 1.871 121.808 119.950 -0.021 0.000 2.385 81 F HA 0.543 5.070 4.527 0.001 0.000 0.360 81 F C 1.149 176.934 175.800 -0.025 0.000 1.122 81 F CA -0.074 57.919 58.000 -0.012 0.000 1.090 81 F CB 2.175 41.183 39.000 0.013 0.000 1.150 81 F HN 0.622 nan 8.300 nan 0.000 0.472 82 G N 2.200 111.024 108.800 0.040 0.000 4.552 82 G HA2 0.474 4.434 3.960 0.000 0.000 0.281 82 G HA3 0.474 4.434 3.960 0.000 0.000 0.281 82 G C -0.068 174.814 174.900 -0.029 0.000 1.037 82 G CA -0.271 44.815 45.100 -0.025 0.000 0.806 82 G HN 0.842 nan 8.290 nan 0.000 0.495 83 A N 0.224 123.058 122.820 0.024 0.000 2.498 83 A HA 0.500 4.821 4.320 0.000 0.000 0.239 83 A C 1.545 179.133 177.584 0.006 0.000 1.068 83 A CA -0.292 51.756 52.037 0.018 0.000 0.766 83 A CB 0.315 19.346 19.000 0.051 0.000 1.003 83 A HN 0.311 nan 8.150 nan 0.000 0.497 84 I N 0.647 121.217 120.570 -0.000 0.000 2.163 84 I HA -0.206 3.964 4.170 0.000 0.000 0.243 84 I C 0.857 176.980 176.117 0.011 0.000 1.085 84 I CA 1.530 62.834 61.300 0.005 0.000 1.347 84 I CB -0.138 37.870 38.000 0.014 0.000 1.044 84 I HN 0.596 nan 8.210 nan 0.000 0.408 85 D N 0.406 120.810 120.400 0.007 0.000 2.342 85 D HA 0.021 4.661 4.640 0.000 0.000 0.221 85 D C 1.823 178.106 176.300 -0.030 0.000 1.101 85 D CA 0.041 54.037 54.000 -0.007 0.000 0.837 85 D CB 0.117 40.919 40.800 0.004 0.000 0.938 85 D HN 0.474 nan 8.370 nan 0.000 0.508 86 R N 0.391 120.880 120.500 -0.017 0.000 2.127 86 R HA -0.060 4.280 4.340 0.000 0.000 0.238 86 R C 0.618 176.797 176.300 -0.202 0.000 1.134 86 R CA 0.892 56.979 56.100 -0.022 0.000 0.975 86 R CB -0.036 30.299 30.300 0.058 0.000 0.865 86 R HN -0.117 nan 8.270 nan 0.000 0.447 87 D N 0.763 120.997 120.400 -0.277 0.000 2.414 87 D HA 0.170 4.810 4.640 0.000 0.000 0.232 87 D C -1.725 174.375 176.300 -0.333 0.000 1.070 87 D CA -2.615 51.045 54.000 -0.566 0.000 0.839 87 D CB 1.985 42.556 40.800 -0.382 0.000 1.079 87 D HN -0.053 nan 8.370 nan 0.000 0.521 88 P HA 0.030 nan 4.420 nan 0.000 0.225 88 P C 1.131 178.386 177.300 -0.075 0.000 1.156 88 P CA 0.374 63.397 63.100 -0.129 0.000 0.787 88 P CB 0.525 32.191 31.700 -0.058 0.000 0.802 89 G N -1.242 107.500 108.800 -0.096 0.000 2.492 89 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 89 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 89 G C 0.359 175.255 174.900 -0.005 0.000 1.147 89 G CA 0.403 45.485 45.100 -0.029 0.000 0.809 89 G HN 0.275 nan 8.290 nan 0.000 0.533 90 E N -1.625 118.572 120.200 -0.005 0.000 2.401 90 E HA 0.465 4.815 4.350 0.000 0.000 0.280 90 E C -1.061 175.602 176.600 0.104 0.000 1.039 90 E CA -0.994 55.448 56.400 0.070 0.000 0.814 90 E CB 1.150 30.885 29.700 0.059 0.000 1.275 90 E HN -0.009 nan 8.360 nan 0.000 0.448 91 R N 1.378 121.991 120.500 0.189 0.000 2.404 91 R HA 0.484 4.824 4.340 0.000 0.000 0.315 91 R C -1.294 175.194 176.300 0.314 0.000 1.032 91 R CA 0.146 56.377 56.100 0.218 0.000 0.992 91 R CB -0.012 30.457 30.300 0.281 0.000 0.959 91 R HN 0.210 nan 8.270 nan 0.000 0.428 92 V N 5.910 125.951 119.914 0.211 0.000 2.612 92 V HA 0.284 4.404 4.120 0.000 0.000 0.301 92 V C -0.772 175.410 176.094 0.146 0.000 1.059 92 V CA -0.964 61.492 62.300 0.260 0.000 0.886 92 V CB 2.161 34.126 31.823 0.236 0.000 1.007 92 V HN 0.519 nan 8.190 nan 0.000 0.426 93 V N 3.695 123.691 119.914 0.137 0.000 2.406 93 V HA 0.501 4.621 4.120 0.000 0.000 0.272 93 V C 0.431 176.592 176.094 0.111 0.000 1.043 93 V CA 0.060 62.400 62.300 0.067 0.000 0.915 93 V CB 1.634 33.443 31.823 -0.023 0.000 0.988 93 V HN 0.870 nan 8.190 nan 0.000 0.466 94 S N 5.331 121.109 115.700 0.130 0.000 2.473 94 S HA 0.721 5.191 4.470 0.000 0.000 0.307 94 S C -0.724 173.983 174.600 0.180 0.000 1.094 94 S CA -0.588 57.683 58.200 0.119 0.000 1.070 94 S CB 0.859 64.102 63.200 0.072 0.000 1.019 94 S HN 0.474 nan 8.310 nan 0.000 0.480 95 I N 4.205 124.869 120.570 0.156 0.000 2.304 95 I HA 0.485 4.655 4.170 0.000 0.000 0.291 95 I C 0.485 176.723 176.117 0.201 0.000 1.018 95 I CA -0.043 61.367 61.300 0.183 0.000 1.260 95 I CB 1.240 39.355 38.000 0.191 0.000 1.390 95 I HN 0.704 nan 8.210 nan 0.000 0.475 96 A N 6.257 129.174 122.820 0.162 0.000 2.304 96 A HA 0.773 5.093 4.320 0.000 0.000 0.301 96 A C -1.201 176.396 177.584 0.021 0.000 1.132 96 A CA -0.177 51.922 52.037 0.103 0.000 0.819 96 A CB 0.412 19.416 19.000 0.008 0.000 1.094 96 A HN 0.565 nan 8.150 nan 0.000 0.492 97 Y N -0.520 119.794 120.300 0.023 0.000 2.576 97 Y HA 0.542 5.092 4.550 0.000 0.000 0.346 97 Y C -0.359 175.598 175.900 0.095 0.000 1.018 97 Y CA -0.422 57.686 58.100 0.014 0.000 1.050 97 Y CB 1.942 40.377 38.460 -0.042 0.000 1.280 97 Y HN 0.763 nan 8.280 nan 0.000 0.474 98 Y N 0.059 120.499 120.300 0.232 0.000 2.509 98 Y HA 0.974 5.524 4.550 0.000 0.000 0.341 98 Y C -1.189 174.880 175.900 0.281 0.000 1.038 98 Y CA -1.836 56.421 58.100 0.261 0.000 1.089 98 Y CB 1.341 40.046 38.460 0.408 0.000 1.241 98 Y HN 0.659 nan 8.280 nan 0.000 0.468 99 A N 3.609 126.744 122.820 0.524 0.000 2.475 99 A HA 0.778 5.098 4.320 0.000 0.000 0.301 99 A C -1.876 176.026 177.584 0.530 0.000 1.059 99 A CA -1.001 51.268 52.037 0.387 0.000 0.710 99 A CB 1.270 20.401 19.000 0.219 0.000 1.288 99 A HN 0.840 nan 8.150 nan 0.000 0.408 100 L N 3.311 124.805 121.223 0.452 0.000 2.319 100 L HA 0.635 4.975 4.340 0.000 0.000 0.281 100 L C -0.356 176.671 176.870 0.261 0.000 1.005 100 L CA -0.390 54.655 54.840 0.342 0.000 0.828 100 L CB 1.089 43.264 42.059 0.193 0.000 1.227 100 L HN 0.774 nan 8.230 nan 0.000 0.415 101 I N -0.631 120.096 120.570 0.263 0.000 2.846 101 I HA 0.558 4.728 4.170 0.000 0.000 0.307 101 I C -0.431 175.798 176.117 0.187 0.000 1.053 101 I CA -0.847 60.593 61.300 0.233 0.000 1.050 101 I CB 2.047 40.214 38.000 0.278 0.000 1.239 101 I HN 0.400 nan 8.210 nan 0.000 0.439 102 N N 4.120 122.924 118.700 0.173 0.000 2.405 102 N HA 0.119 4.859 4.740 0.000 0.000 0.260 102 N C 0.722 176.328 175.510 0.159 0.000 1.152 102 N CA -0.144 52.989 53.050 0.137 0.000 0.948 102 N CB 0.901 39.469 38.487 0.134 0.000 1.111 102 N HN 0.811 nan 8.380 nan 0.000 0.485 103 I N 3.407 123.992 120.570 0.024 0.000 2.502 103 I HA -0.246 3.924 4.170 0.000 0.000 0.258 103 I C 1.144 177.323 176.117 0.104 0.000 1.172 103 I CA 0.912 62.144 61.300 -0.114 0.000 1.430 103 I CB -0.327 37.389 38.000 -0.473 0.000 1.086 103 I HN 0.573 nan 8.210 nan 0.000 0.440 104 N N 0.582 119.326 118.700 0.072 0.000 2.416 104 N HA -0.039 4.701 4.740 0.000 0.000 0.177 104 N C 0.241 175.760 175.510 0.015 0.000 1.036 104 N CA 0.536 53.606 53.050 0.033 0.000 0.901 104 N CB 0.281 38.781 38.487 0.021 0.000 0.976 104 N HN 0.452 nan 8.380 nan 0.000 0.444 105 E N 0.659 120.933 120.200 0.122 0.000 2.101 105 E HA 0.227 4.577 4.350 0.000 0.000 0.260 105 E C -1.218 175.529 176.600 0.244 0.000 0.897 105 E CA -0.358 56.103 56.400 0.102 0.000 0.744 105 E CB 0.799 30.570 29.700 0.118 0.000 1.140 105 E HN 0.226 nan 8.360 nan 0.000 0.419 106 Y N -1.009 119.360 120.300 0.113 0.000 2.702 106 Y HA 0.275 4.825 4.550 0.000 0.000 0.336 106 Y C -1.070 174.883 175.900 0.087 0.000 1.203 106 Y CA -1.515 56.654 58.100 0.116 0.000 1.072 106 Y CB 0.728 39.294 38.460 0.176 0.000 1.327 106 Y HN 0.039 nan 8.280 nan 0.000 0.456 107 D N 1.603 122.148 120.400 0.241 0.000 2.352 107 D HA 0.207 4.847 4.640 0.000 0.000 0.245 107 D C 0.697 177.106 176.300 0.181 0.000 1.224 107 D CA 0.175 54.251 54.000 0.126 0.000 0.879 107 D CB 0.944 41.809 40.800 0.109 0.000 1.057 107 D HN 0.744 nan 8.370 nan 0.000 0.491 108 R N 2.194 122.720 120.500 0.044 0.000 2.120 108 R HA -0.103 4.237 4.340 0.000 0.000 0.234 108 R C 1.790 178.154 176.300 0.106 0.000 1.123 108 R CA 1.090 57.246 56.100 0.094 0.000 0.975 108 R CB 0.311 30.604 30.300 -0.011 0.000 0.866 108 R HN 0.520 nan 8.270 nan 0.000 0.446 109 E N 0.312 120.555 120.200 0.072 0.000 2.047 109 E HA -0.193 4.158 4.350 0.000 0.000 0.191 109 E C 1.921 178.571 176.600 0.083 0.000 0.987 109 E CA 0.900 57.336 56.400 0.061 0.000 0.799 109 E CB -0.212 29.516 29.700 0.045 0.000 0.752 109 E HN 0.172 nan 8.360 nan 0.000 0.449 110 L N 1.200 122.486 121.223 0.105 0.000 2.042 110 L HA -0.147 4.193 4.340 0.000 0.000 0.210 110 L C 2.695 179.667 176.870 0.170 0.000 1.076 110 L CA 1.381 56.307 54.840 0.143 0.000 0.749 110 L CB -1.217 40.905 42.059 0.105 0.000 0.893 110 L HN 0.117 nan 8.230 nan 0.000 0.432 111 V N -2.263 117.720 119.914 0.114 0.000 2.379 111 V HA -0.272 3.848 4.120 0.000 0.000 0.245 111 V C 2.257 178.353 176.094 0.003 0.000 1.044 111 V CA 1.404 63.722 62.300 0.029 0.000 1.036 111 V CB -0.573 31.225 31.823 -0.042 0.000 0.664 111 V HN 0.513 nan 8.190 nan 0.000 0.453 112 Q N 0.040 119.854 119.800 0.023 0.000 2.112 112 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 112 Q C 2.320 178.310 176.000 -0.017 0.000 0.987 112 Q CA 2.476 58.269 55.803 -0.017 0.000 0.858 112 Q CB -0.186 28.563 28.738 0.018 0.000 0.905 112 Q HN 0.610 nan 8.270 nan 0.000 0.420 113 K N -0.934 119.481 120.400 0.026 0.000 2.365 113 K HA -0.100 4.220 4.320 0.000 0.000 0.199 113 K C 0.858 177.389 176.600 -0.116 0.000 1.045 113 K CA 0.921 57.190 56.287 -0.029 0.000 0.962 113 K CB 0.165 32.653 32.500 -0.021 0.000 0.759 113 K HN 0.253 nan 8.250 nan 0.000 0.469 114 H N -1.277 117.752 119.070 -0.068 0.000 2.586 114 H HA 0.191 4.748 4.556 0.000 0.000 0.273 114 H C -0.118 175.149 175.328 -0.102 0.000 0.997 114 H CA 0.101 56.111 56.048 -0.063 0.000 1.177 114 H CB 0.317 30.036 29.762 -0.072 0.000 1.471 114 H HN 0.119 nan 8.280 nan 0.000 0.538 115 N N 0.173 118.825 118.700 -0.080 0.000 2.740 115 N HA -0.197 4.543 4.740 0.000 0.000 0.248 115 N C -0.891 174.396 175.510 -0.372 0.000 1.062 115 N CA 0.579 53.505 53.050 -0.206 0.000 0.704 115 N CB -0.988 37.443 38.487 -0.093 0.000 0.968 115 N HN 0.491 nan 8.380 nan 0.000 0.547 116 A N 0.259 122.819 122.820 -0.433 0.000 2.294 116 A HA 0.777 5.097 4.320 0.000 0.000 0.330 116 A C -0.792 176.399 177.584 -0.656 0.000 1.133 116 A CA -0.266 51.537 52.037 -0.390 0.000 0.836 116 A CB 0.845 19.691 19.000 -0.257 0.000 1.190 116 A HN 0.304 nan 8.150 nan 0.000 0.492 117 Y N -1.779 118.519 120.300 -0.004 0.000 2.544 117 Y HA 0.421 4.971 4.550 0.000 0.000 0.342 117 Y C -1.090 174.775 175.900 -0.058 0.000 1.062 117 Y CA -0.484 57.654 58.100 0.064 0.000 1.023 117 Y CB 1.372 40.005 38.460 0.288 0.000 1.308 117 Y HN 0.792 nan 8.280 nan 0.000 0.457 118 W N 2.929 124.336 121.300 0.179 0.000 2.316 118 W HA 0.608 5.268 4.660 0.000 0.000 0.311 118 W C -0.520 176.018 176.519 0.033 0.000 1.217 118 W CA -0.593 56.786 57.345 0.057 0.000 1.199 118 W CB 1.411 30.887 29.460 0.027 0.000 1.202 118 W HN 0.308 nan 8.180 nan 0.000 0.528 119 V N 5.910 125.949 119.914 0.208 0.000 2.760 119 V HA 0.358 4.478 4.120 0.000 0.000 0.309 119 V C -0.294 175.818 176.094 0.029 0.000 1.077 119 V CA -1.116 61.207 62.300 0.039 0.000 0.910 119 V CB 1.527 33.249 31.823 -0.169 0.000 1.008 119 V HN 0.565 nan 8.190 nan 0.000 0.424 120 N N 3.843 122.544 118.700 0.002 0.000 2.293 120 N HA -0.008 4.732 4.740 0.000 0.000 0.253 120 N C 1.117 176.619 175.510 -0.014 0.000 1.248 120 N CA 0.869 53.919 53.050 -0.002 0.000 0.845 120 N CB 0.748 39.219 38.487 -0.026 0.000 1.073 120 N HN 0.741 nan 8.380 nan 0.000 0.464 121 I N 1.486 122.066 120.570 0.017 0.000 2.756 121 I HA -0.105 4.065 4.170 0.000 0.000 0.262 121 I C 1.234 177.345 176.117 -0.010 0.000 1.225 121 I CA 0.826 62.131 61.300 0.009 0.000 1.472 121 I CB -0.297 37.744 38.000 0.068 0.000 1.094 121 I HN 0.370 nan 8.210 nan 0.000 0.454 122 N N 1.129 119.822 118.700 -0.012 0.000 2.280 122 N HA 0.060 4.800 4.740 0.000 0.000 0.192 122 N C 0.299 175.783 175.510 -0.042 0.000 1.109 122 N CA 0.380 53.418 53.050 -0.020 0.000 0.855 122 N CB 0.275 38.756 38.487 -0.011 0.000 0.974 122 N HN 0.565 nan 8.380 nan 0.000 0.482 123 E N 0.501 120.663 120.200 -0.063 0.000 3.521 123 E HA 0.144 4.494 4.350 0.000 0.000 0.183 123 E C -0.803 175.712 176.600 -0.142 0.000 0.981 123 E CA -0.316 56.031 56.400 -0.089 0.000 1.349 123 E CB 0.705 30.357 29.700 -0.079 0.000 1.102 123 E HN -0.043 nan 8.360 nan 0.000 0.449 124 L N 2.871 124.008 121.223 -0.144 0.000 2.456 124 L HA 0.203 4.543 4.340 0.000 0.000 0.272 124 L C -1.370 175.347 176.870 -0.254 0.000 1.189 124 L CA -1.540 53.175 54.840 -0.209 0.000 0.846 124 L CB -0.516 41.454 42.059 -0.148 0.000 1.111 124 L HN 0.119 nan 8.230 nan 0.000 0.475 125 P HA 0.175 nan 4.420 nan 0.000 0.275 125 P C -1.135 176.042 177.300 -0.205 0.000 1.270 125 P CA -0.709 62.154 63.100 -0.396 0.000 0.791 125 P CB 0.387 31.557 31.700 -0.884 0.000 1.089 126 A N 0.996 123.754 122.820 -0.103 0.000 2.484 126 A HA 0.306 4.626 4.320 0.000 0.000 0.268 126 A C 0.469 178.048 177.584 -0.008 0.000 1.114 126 A CA -0.226 51.786 52.037 -0.041 0.000 0.780 126 A CB -1.059 17.933 19.000 -0.015 0.000 1.061 126 A HN 0.427 nan 8.150 nan 0.000 0.505 127 L N 3.665 124.876 121.223 -0.019 0.000 2.357 127 L HA 0.480 4.820 4.340 0.000 0.000 0.273 127 L C 0.715 177.527 176.870 -0.098 0.000 1.080 127 L CA -0.656 54.174 54.840 -0.017 0.000 0.803 127 L CB 0.910 42.983 42.059 0.024 0.000 1.174 127 L HN 0.776 nan 8.230 nan 0.000 0.443 128 I N -1.929 118.477 120.570 -0.273 0.000 3.276 128 I HA 0.409 4.580 4.170 0.000 0.000 0.306 128 I C 0.592 176.489 176.117 -0.366 0.000 1.060 128 I CA -0.668 60.373 61.300 -0.432 0.000 1.133 128 I CB 0.216 37.691 38.000 -0.874 0.000 1.473 128 I HN 0.514 nan 8.210 nan 0.000 0.649 129 F N 0.413 120.250 119.950 -0.188 0.000 3.078 129 F HA -0.362 4.165 4.527 0.000 0.000 0.250 129 F C 1.235 177.007 175.800 -0.047 0.000 1.463 129 F CA 1.363 59.285 58.000 -0.130 0.000 1.788 129 F CB -1.854 37.028 39.000 -0.198 0.000 0.886 129 F HN 0.888 nan 8.300 nan 0.000 0.305 130 D N -0.782 119.772 120.400 0.258 0.000 2.501 130 D HA 0.140 4.780 4.640 0.000 0.000 0.226 130 D C 1.186 177.562 176.300 0.127 0.000 1.198 130 D CA 0.264 54.358 54.000 0.157 0.000 0.830 130 D CB -1.230 39.657 40.800 0.145 0.000 1.014 130 D HN 0.742 nan 8.370 nan 0.000 0.496 131 H N 0.673 119.719 119.070 -0.040 0.000 2.387 131 H HA -0.051 4.505 4.556 0.000 0.000 0.299 131 H C -0.681 174.582 175.328 -0.107 0.000 1.099 131 H CA 1.195 57.175 56.048 -0.112 0.000 1.315 131 H CB -0.685 29.022 29.762 -0.092 0.000 1.380 131 H HN 0.271 nan 8.280 nan 0.000 0.513 132 P HA -0.127 nan 4.420 nan 0.000 0.217 132 P C 0.790 178.096 177.300 0.011 0.000 1.150 132 P CA 1.009 64.120 63.100 0.017 0.000 0.832 132 P CB 0.056 31.769 31.700 0.021 0.000 0.787 136 D N 0.969 121.393 120.400 0.040 0.000 2.117 136 D HA -0.107 4.534 4.640 0.000 0.000 0.198 136 D C 1.903 178.254 176.300 0.086 0.000 0.982 136 D CA 1.462 55.499 54.000 0.061 0.000 0.828 136 D CB 0.112 40.947 40.800 0.059 0.000 0.967 136 D HN 0.368 nan 8.370 nan 0.000 0.464 137 K N 0.448 120.921 120.400 0.122 0.000 2.057 137 K HA -0.023 4.298 4.320 0.000 0.000 0.206 137 K C 2.013 178.695 176.600 0.138 0.000 1.050 137 K CA 0.912 57.287 56.287 0.146 0.000 0.935 137 K CB 0.012 32.655 32.500 0.238 0.000 0.715 137 K HN -0.013 nan 8.250 nan 0.000 0.439 138 A N 1.527 124.443 122.820 0.159 0.000 1.940 138 A HA -0.187 4.133 4.320 0.000 0.000 0.219 138 A C 2.087 179.709 177.584 0.064 0.000 1.176 138 A CA 1.364 53.508 52.037 0.177 0.000 0.631 138 A CB -0.431 18.717 19.000 0.246 0.000 0.814 138 A HN 0.283 nan 8.150 nan 0.000 0.446 139 R N 0.246 120.828 120.500 0.137 0.000 2.073 139 R HA -0.076 4.264 4.340 0.000 0.000 0.234 139 R C 0.654 176.938 176.300 -0.026 0.000 1.134 139 R CA 1.194 57.344 56.100 0.083 0.000 0.952 139 R CB -0.262 30.110 30.300 0.120 0.000 0.850 139 R HN 0.730 nan 8.270 nan 0.000 0.433 144 Q N 1.712 121.515 119.800 0.006 0.000 2.083 144 Q HA -0.114 4.227 4.340 0.000 0.000 0.198 144 Q C 1.698 177.738 176.000 0.067 0.000 0.969 144 Q CA 1.946 57.765 55.803 0.027 0.000 0.838 144 Q CB 0.161 28.912 28.738 0.022 0.000 0.900 144 Q HN 0.163 nan 8.270 nan 0.000 0.436 145 K N 0.352 120.791 120.400 0.065 0.000 2.097 145 K HA -0.039 4.281 4.320 0.000 0.000 0.206 145 K C 1.682 178.321 176.600 0.064 0.000 1.049 145 K CA 1.429 57.765 56.287 0.082 0.000 0.933 145 K CB -0.395 32.178 32.500 0.122 0.000 0.717 145 K HN 0.137 nan 8.250 nan 0.000 0.442 146 A N 0.135 122.977 122.820 0.038 0.000 2.216 146 A HA -0.056 4.264 4.320 0.000 0.000 0.214 146 A C 1.864 179.666 177.584 0.364 0.000 1.160 146 A CA 1.438 53.506 52.037 0.053 0.000 0.725 146 A CB -0.613 18.325 19.000 -0.103 0.000 0.784 146 A HN 0.524 nan 8.150 nan 0.000 0.472 147 S N -2.038 113.881 115.700 0.365 0.000 2.503 147 S HA 0.132 4.602 4.470 0.000 0.000 0.215 147 S C 1.212 176.069 174.600 0.429 0.000 1.003 147 S CA 0.747 59.216 58.200 0.449 0.000 0.910 147 S CB 0.295 63.638 63.200 0.238 0.000 0.790 147 S HN 0.454 nan 8.310 nan 0.000 0.514 148 V N 0.289 120.418 119.914 0.359 0.000 3.605 148 V HA 0.465 4.585 4.120 0.000 0.000 0.284 148 V C -0.320 175.980 176.094 0.344 0.000 1.386 148 V CA 0.154 62.655 62.300 0.335 0.000 1.053 148 V CB 0.464 32.399 31.823 0.188 0.000 0.857 148 V HN 0.483 nan 8.190 nan 0.000 0.436 149 E N 0.466 120.737 120.200 0.118 0.000 2.343 149 E HA 0.424 4.774 4.350 0.000 0.000 0.278 149 E C -2.605 173.443 176.600 -0.920 0.000 0.910 149 E CA -1.767 54.473 56.400 -0.267 0.000 0.757 149 E CB 2.546 32.192 29.700 -0.089 0.000 1.218 149 E HN -0.044 nan 8.360 nan 0.000 0.435 150 P HA 0.004 nan 4.420 nan 0.000 0.285 150 P C 0.709 177.648 177.300 -0.601 0.000 1.521 150 P CA 0.208 62.625 63.100 -1.138 0.000 0.792 150 P CB -0.086 30.916 31.700 -1.164 0.000 1.613 151 I N 0.957 121.180 120.570 -0.577 0.000 2.315 151 I HA -0.181 3.989 4.170 0.000 0.000 0.251 151 I C 2.578 178.371 176.117 -0.541 0.000 1.125 151 I CA 1.714 62.652 61.300 -0.604 0.000 1.392 151 I CB -1.214 36.451 38.000 -0.559 0.000 1.065 151 I HN 0.084 nan 8.210 nan 0.000 0.424 152 G N -0.350 108.120 108.800 -0.551 0.000 2.442 152 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 152 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 152 G C 1.541 176.029 174.900 -0.686 0.000 1.141 152 G CA 0.565 45.249 45.100 -0.694 0.000 0.763 152 G HN 0.376 nan 8.290 nan 0.000 0.554 153 F N 1.242 120.880 119.950 -0.520 0.000 2.494 153 F HA -0.017 4.510 4.527 0.000 0.000 0.298 153 F C 2.401 178.021 175.800 -0.299 0.000 1.106 153 F CA 0.623 58.333 58.000 -0.484 0.000 1.452 153 F CB -0.116 38.489 39.000 -0.659 0.000 1.085 153 F HN 0.104 nan 8.300 nan 0.000 0.569 154 N N 0.273 118.876 118.700 -0.160 0.000 2.396 154 N HA -0.054 4.687 4.740 0.000 0.000 0.180 154 N C 1.716 177.208 175.510 -0.031 0.000 1.028 154 N CA 0.815 53.827 53.050 -0.063 0.000 0.893 154 N CB -0.089 38.337 38.487 -0.101 0.000 0.967 154 N HN 0.360 nan 8.380 nan 0.000 0.440 155 L N 0.348 121.494 121.223 -0.129 0.000 2.509 155 L HA 0.164 4.505 4.340 0.000 0.000 0.222 155 L C 0.570 177.433 176.870 -0.012 0.000 1.123 155 L CA 0.257 55.053 54.840 -0.073 0.000 0.856 155 L CB 0.098 42.044 42.059 -0.187 0.000 0.985 155 L HN -0.035 nan 8.230 nan 0.000 0.456 156 L N -0.381 120.816 121.223 -0.043 0.000 2.332 156 L HA 0.453 4.794 4.340 0.000 0.000 0.269 156 L C -2.042 174.920 176.870 0.153 0.000 1.016 156 L CA -2.126 52.743 54.840 0.048 0.000 0.809 156 L CB 0.991 43.002 42.059 -0.081 0.000 1.280 156 L HN -0.226 nan 8.230 nan 0.000 0.447 157 P HA -0.007 nan 4.420 nan 0.000 0.271 157 P C -0.046 177.438 177.300 0.306 0.000 1.233 157 P CA -0.355 62.874 63.100 0.214 0.000 0.789 157 P CB 0.813 32.623 31.700 0.184 0.000 0.951 158 K N 0.778 121.327 120.400 0.248 0.000 2.113 158 K HA -0.104 4.216 4.320 0.000 0.000 0.208 158 K C 0.359 177.141 176.600 0.303 0.000 1.047 158 K CA 1.213 57.665 56.287 0.274 0.000 0.928 158 K CB -0.316 32.293 32.500 0.182 0.000 0.716 158 K HN 0.374 nan 8.250 nan 0.000 0.446 159 L N 1.828 123.179 121.223 0.214 0.000 2.307 159 L HA 0.414 4.754 4.340 0.000 0.000 0.284 159 L C -0.659 176.322 176.870 0.185 0.000 1.023 159 L CA -1.233 53.666 54.840 0.098 0.000 0.810 159 L CB 1.200 43.279 42.059 0.033 0.000 1.231 159 L HN 0.081 nan 8.230 nan 0.000 0.423 160 F N -0.470 119.605 119.950 0.210 0.000 2.626 160 F HA 0.808 5.335 4.527 0.000 0.000 0.311 160 F C -0.033 175.910 175.800 0.237 0.000 1.088 160 F CA -1.012 57.109 58.000 0.202 0.000 0.949 160 F CB 1.127 40.250 39.000 0.204 0.000 1.322 160 F HN 0.390 nan 8.300 nan 0.000 0.461 161 T N -0.474 114.311 114.554 0.384 0.000 2.902 161 T HA 0.421 4.771 4.350 0.000 0.000 0.280 161 T C 0.920 175.817 174.700 0.328 0.000 0.992 161 T CA -0.895 61.386 62.100 0.300 0.000 1.015 161 T CB 1.368 70.363 68.868 0.212 0.000 1.044 161 T HN 0.793 nan 8.240 nan 0.000 0.520 162 L N 1.224 122.537 121.223 0.150 0.000 2.083 162 L HA -0.099 4.241 4.340 0.000 0.000 0.209 162 L C 3.113 180.083 176.870 0.166 0.000 1.083 162 L CA 1.893 56.796 54.840 0.105 0.000 0.752 162 L CB -0.851 41.186 42.059 -0.036 0.000 0.899 162 L HN 0.983 nan 8.230 nan 0.000 0.433 163 S N -0.634 115.140 115.700 0.125 0.000 2.402 163 S HA -0.221 4.249 4.470 0.000 0.000 0.229 163 S C 1.818 176.458 174.600 0.067 0.000 1.021 163 S CA 0.937 59.178 58.200 0.068 0.000 0.974 163 S CB -0.143 63.091 63.200 0.058 0.000 0.800 163 S HN 0.479 nan 8.310 nan 0.000 0.484 164 Q N 0.379 120.261 119.800 0.138 0.000 2.123 164 Q HA 0.147 4.487 4.340 0.000 0.000 0.199 164 Q C 2.263 178.297 176.000 0.058 0.000 0.966 164 Q CA 1.198 57.099 55.803 0.164 0.000 0.845 164 Q CB -0.293 28.590 28.738 0.242 0.000 0.907 164 Q HN 0.498 nan 8.270 nan 0.000 0.439 165 L N 0.610 121.881 121.223 0.079 0.000 2.017 165 L HA -0.258 4.083 4.340 0.000 0.000 0.208 165 L C 2.569 179.421 176.870 -0.029 0.000 1.073 165 L CA 1.560 56.402 54.840 0.003 0.000 0.745 165 L CB -0.298 41.876 42.059 0.193 0.000 0.894 165 L HN 0.411 nan 8.230 nan 0.000 0.432 166 Q N -0.819 118.870 119.800 -0.185 0.000 2.030 166 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 166 Q C 2.328 178.104 176.000 -0.374 0.000 0.986 166 Q CA 2.344 57.716 55.803 -0.718 0.000 0.843 166 Q CB -0.103 28.144 28.738 -0.818 0.000 0.904 166 Q HN 0.459 nan 8.270 nan 0.000 0.420 167 S N 0.100 115.685 115.700 -0.192 0.000 2.387 167 S HA -0.193 4.277 4.470 0.000 0.000 0.230 167 S C 1.908 176.425 174.600 -0.138 0.000 1.035 167 S CA 1.319 59.482 58.200 -0.062 0.000 1.014 167 S CB -0.370 62.896 63.200 0.110 0.000 0.836 167 S HN 0.444 nan 8.310 nan 0.000 0.466 168 L N 0.352 121.295 121.223 -0.467 0.000 2.017 168 L HA 0.041 4.381 4.340 0.000 0.000 0.208 168 L C 1.975 178.364 176.870 -0.801 0.000 1.073 168 L CA 1.961 56.123 54.840 -1.129 0.000 0.745 168 L CB -1.018 40.217 42.059 -1.373 0.000 0.894 168 L HN 0.395 nan 8.230 nan 0.000 0.432 169 Y N 0.102 120.051 120.300 -0.584 0.000 2.314 169 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 169 Y C 2.570 178.130 175.900 -0.567 0.000 1.129 169 Y CA 1.456 59.176 58.100 -0.632 0.000 1.201 169 Y CB -0.225 37.934 38.460 -0.502 0.000 0.999 169 Y HN 0.329 nan 8.280 nan 0.000 0.541 170 E N -0.211 119.831 120.200 -0.262 0.000 2.077 170 E HA -0.222 4.128 4.350 0.000 0.000 0.193 170 E C 2.357 178.878 176.600 -0.132 0.000 0.989 170 E CA 1.065 57.367 56.400 -0.163 0.000 0.800 170 E CB -0.189 29.435 29.700 -0.126 0.000 0.746 170 E HN 0.458 nan 8.360 nan 0.000 0.452 171 A N 0.752 123.481 122.820 -0.152 0.000 1.929 171 A HA -0.130 4.190 4.320 0.000 0.000 0.216 171 A C 2.113 179.615 177.584 -0.138 0.000 1.176 171 A CA 0.877 52.867 52.037 -0.079 0.000 0.628 171 A CB -0.468 18.564 19.000 0.055 0.000 0.816 171 A HN 0.160 nan 8.150 nan 0.000 0.444 172 I N -1.608 118.767 120.570 -0.325 0.000 2.226 172 I HA -0.234 3.937 4.170 0.000 0.000 0.245 172 I C 1.601 177.705 176.117 -0.022 0.000 1.100 172 I CA 1.239 62.348 61.300 -0.318 0.000 1.374 172 I CB -0.320 37.305 38.000 -0.625 0.000 1.057 172 I HN 0.390 nan 8.210 nan 0.000 0.413 173 Y N 0.608 120.859 120.300 -0.082 0.000 2.457 173 Y HA 0.353 4.903 4.550 0.000 0.000 0.263 173 Y C 1.853 177.734 175.900 -0.031 0.000 1.164 173 Y CA -0.449 57.627 58.100 -0.040 0.000 1.274 173 Y CB -0.852 37.603 38.460 -0.008 0.000 1.097 173 Y HN 0.255 nan 8.280 nan 0.000 0.523 174 G N 0.872 109.722 108.800 0.083 0.000 2.258 174 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 174 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 174 G C -0.076 174.850 174.900 0.042 0.000 1.021 174 G CA 0.743 45.869 45.100 0.044 0.000 0.798 174 G HN 0.430 nan 8.290 nan 0.000 0.507 175 E N -0.923 119.308 120.200 0.053 0.000 2.478 175 E HA 0.487 4.838 4.350 0.000 0.000 0.293 175 E C -2.941 173.685 176.600 0.043 0.000 1.011 175 E CA -1.062 55.365 56.400 0.046 0.000 0.834 175 E CB 3.027 32.764 29.700 0.062 0.000 1.226 175 E HN 0.231 nan 8.360 nan 0.000 0.419 179 K N 2.673 123.084 120.400 0.019 0.000 2.001 179 K HA -0.060 4.260 4.320 0.000 0.000 0.208 179 K C 1.981 178.642 176.600 0.101 0.000 1.048 179 K CA 0.736 57.045 56.287 0.038 0.000 0.932 179 K CB 0.174 32.681 32.500 0.012 0.000 0.715 179 K HN 0.296 nan 8.250 nan 0.000 0.437 180 R N 0.864 121.403 120.500 0.065 0.000 2.070 180 R HA -0.139 4.201 4.340 0.000 0.000 0.233 180 R C 2.077 178.412 176.300 0.059 0.000 1.137 180 R CA 1.992 58.126 56.100 0.056 0.000 0.945 180 R CB -0.383 29.936 30.300 0.032 0.000 0.845 180 R HN 0.444 nan 8.270 nan 0.000 0.430 181 N N 0.174 118.910 118.700 0.059 0.000 2.457 181 N HA -0.175 4.565 4.740 0.000 0.000 0.180 181 N C 1.627 177.162 175.510 0.042 0.000 1.050 181 N CA 0.815 53.886 53.050 0.034 0.000 0.906 181 N CB -0.468 38.032 38.487 0.022 0.000 0.968 181 N HN 0.235 nan 8.380 nan 0.000 0.445 182 F N 1.809 121.724 119.950 -0.058 0.000 2.113 182 F HA 0.057 4.584 4.527 0.000 0.000 0.297 182 F C 2.475 178.222 175.800 -0.088 0.000 1.103 182 F CA 1.044 58.993 58.000 -0.084 0.000 1.248 182 F CB -0.128 38.822 39.000 -0.083 0.000 0.999 182 F HN -0.102 nan 8.300 nan 0.000 0.475 183 R N 1.019 121.561 120.500 0.069 0.000 2.117 183 R HA -0.225 4.116 4.340 0.000 0.000 0.243 183 R C 2.361 178.582 176.300 -0.131 0.000 1.143 183 R CA 2.000 58.077 56.100 -0.039 0.000 0.968 183 R CB -0.567 29.762 30.300 0.050 0.000 0.863 183 R HN 0.451 nan 8.270 nan 0.000 0.444 184 K N 0.616 120.956 120.400 -0.101 0.000 2.026 184 K HA -0.176 4.145 4.320 0.000 0.000 0.208 184 K C 1.845 178.348 176.600 -0.162 0.000 1.048 184 K CA 1.550 57.778 56.287 -0.100 0.000 0.929 184 K CB -0.134 32.330 32.500 -0.060 0.000 0.713 184 K HN 0.096 nan 8.250 nan 0.000 0.439 185 R N 0.616 120.974 120.500 -0.236 0.000 2.105 185 R HA -0.088 4.252 4.340 0.000 0.000 0.239 185 R C 2.383 178.489 176.300 -0.324 0.000 1.135 185 R CA 1.453 57.382 56.100 -0.285 0.000 0.967 185 R CB -0.461 29.622 30.300 -0.362 0.000 0.861 185 R HN 0.080 nan 8.270 nan 0.000 0.442 186 V N 0.992 120.666 119.914 -0.399 0.000 2.427 186 V HA -0.184 3.936 4.120 0.000 0.000 0.248 186 V C 2.382 178.354 176.094 -0.203 0.000 1.051 186 V CA 1.838 63.938 62.300 -0.332 0.000 1.048 186 V CB -0.485 31.105 31.823 -0.389 0.000 0.666 186 V HN 0.400 nan 8.190 nan 0.000 0.456 187 A N 0.246 122.976 122.820 -0.150 0.000 2.015 187 A HA -0.118 4.203 4.320 0.000 0.000 0.219 187 A C 1.281 178.814 177.584 -0.086 0.000 1.163 187 A CA 1.264 53.256 52.037 -0.074 0.000 0.646 187 A CB -0.289 18.683 19.000 -0.046 0.000 0.806 187 A HN 0.774 nan 8.150 nan 0.000 0.448 191 F N -0.367 119.614 119.950 0.052 0.000 2.789 191 F HA 0.422 4.949 4.527 0.000 0.000 0.300 191 F C 0.494 176.278 175.800 -0.026 0.000 1.132 191 F CA -0.262 57.715 58.000 -0.039 0.000 1.404 191 F CB -0.373 38.604 39.000 -0.037 0.000 1.114 191 F HN -0.148 nan 8.300 nan 0.000 0.584 192 I N 2.179 122.673 120.570 -0.126 0.000 2.287 192 I HA 0.173 4.343 4.170 0.000 0.000 0.290 192 I C -0.343 175.853 176.117 0.132 0.000 1.069 192 I CA -0.094 61.276 61.300 0.116 0.000 1.237 192 I CB 0.559 38.628 38.000 0.115 0.000 1.418 192 I HN 0.096 nan 8.210 nan 0.000 0.481 193 E N 6.442 126.718 120.200 0.126 0.000 2.134 193 E HA 0.243 4.593 4.350 0.000 0.000 0.278 193 E C -0.388 176.165 176.600 -0.080 0.000 0.959 193 E CA -0.809 55.609 56.400 0.030 0.000 0.783 193 E CB 1.672 31.359 29.700 -0.022 0.000 1.095 193 E HN 0.360 nan 8.360 nan 0.000 0.399 194 K N 2.009 122.262 120.400 -0.245 0.000 2.401 194 K HA 0.091 4.411 4.320 0.000 0.000 0.278 194 K C -0.270 176.087 176.600 -0.405 0.000 1.018 194 K CA 0.427 56.285 56.287 -0.714 0.000 0.981 194 K CB 0.823 32.973 32.500 -0.584 0.000 0.933 194 K HN 0.357 nan 8.250 nan 0.000 0.477 195 T N 2.039 116.332 114.554 -0.435 0.000 2.952 195 T HA 0.119 4.469 4.350 0.000 0.000 0.286 195 T C -0.155 174.427 174.700 -0.196 0.000 1.024 195 T CA -0.649 61.306 62.100 -0.242 0.000 1.029 195 T CB 1.017 69.765 68.868 -0.200 0.000 1.094 195 T HN 0.495 nan 8.240 nan 0.000 0.515 196 D N 1.426 121.752 120.400 -0.123 0.000 2.370 196 D HA 0.210 4.851 4.640 0.000 0.000 0.230 196 D C -0.072 176.186 176.300 -0.070 0.000 1.143 196 D CA 0.344 54.289 54.000 -0.091 0.000 0.834 196 D CB 0.211 40.971 40.800 -0.065 0.000 0.944 196 D HN 0.239 nan 8.370 nan 0.000 0.504 197 K N 0.493 120.845 120.400 -0.079 0.000 2.208 197 K HA 0.465 4.785 4.320 0.000 0.000 0.247 197 K C -0.133 176.442 176.600 -0.043 0.000 0.953 197 K CA -0.887 55.370 56.287 -0.050 0.000 0.837 197 K CB 2.332 34.807 32.500 -0.042 0.000 1.131 197 K HN -0.073 nan 8.250 nan 0.000 0.431 198 I N -1.226 119.334 120.570 -0.016 0.000 2.846 198 I HA 0.464 4.634 4.170 0.000 0.000 0.307 198 I C -1.047 175.081 176.117 0.018 0.000 1.053 198 I CA -0.773 60.529 61.300 0.003 0.000 1.050 198 I CB 1.916 39.922 38.000 0.009 0.000 1.239 198 I HN 0.489 nan 8.210 nan 0.000 0.439 199 D N 3.961 124.383 120.400 0.036 0.000 2.339 199 D HA 0.306 4.946 4.640 0.000 0.000 0.241 199 D C -0.693 175.628 176.300 0.035 0.000 1.183 199 D CA -0.009 54.017 54.000 0.042 0.000 0.859 199 D CB 0.587 41.426 40.800 0.064 0.000 1.067 199 D HN 0.424 nan 8.370 nan 0.000 0.484 200 K N 4.152 124.568 120.400 0.026 0.000 2.299 200 K HA 0.188 4.508 4.320 0.000 0.000 0.268 200 K C 0.648 177.260 176.600 0.020 0.000 1.075 200 K CA -0.649 55.651 56.287 0.021 0.000 0.936 200 K CB 1.405 33.914 32.500 0.015 0.000 1.228 200 K HN 0.211 nan 8.250 nan 0.000 0.454 201 L N 1.563 122.799 121.223 0.021 0.000 2.465 201 L HA 0.072 4.412 4.340 0.000 0.000 0.224 201 L C 0.993 177.870 176.870 0.011 0.000 1.145 201 L CA 0.765 55.615 54.840 0.016 0.000 0.834 201 L CB -0.905 41.164 42.059 0.017 0.000 0.944 201 L HN 0.908 nan 8.230 nan 0.000 0.451 202 G N -2.754 106.053 108.800 0.012 0.000 2.340 202 G HA2 0.254 4.214 3.960 0.000 0.000 0.299 202 G HA3 0.254 4.214 3.960 0.000 0.000 0.299 202 G C 0.284 175.189 174.900 0.009 0.000 1.291 202 G CA 0.129 45.234 45.100 0.009 0.000 0.841 202 G HN -0.127 nan 8.290 nan 0.000 0.500 203 S N -0.787 114.917 115.700 0.007 0.000 2.447 203 S HA -0.018 4.452 4.470 0.000 0.000 0.233 203 S C 1.543 176.148 174.600 0.008 0.000 1.006 203 S CA 1.440 59.644 58.200 0.007 0.000 0.957 203 S CB -0.042 63.161 63.200 0.006 0.000 0.773 203 S HN 0.524 nan 8.310 nan 0.000 0.507 204 K N 0.319 120.724 120.400 0.008 0.000 2.367 204 K HA 0.260 4.581 4.320 0.000 0.000 0.194 204 K C 0.371 176.978 176.600 0.012 0.000 1.027 204 K CA 0.088 56.380 56.287 0.009 0.000 1.075 204 K CB 0.385 32.889 32.500 0.007 0.000 0.845 204 K HN 0.186 nan 8.250 nan 0.000 0.529 205 R N 0.472 120.980 120.500 0.014 0.000 2.534 205 R HA 0.491 4.832 4.340 0.000 0.000 0.301 205 R C -0.636 175.677 176.300 0.022 0.000 0.961 205 R CA -0.620 55.491 56.100 0.018 0.000 0.871 205 R CB 2.056 32.367 30.300 0.018 0.000 1.170 205 R HN 0.105 nan 8.270 nan 0.000 0.446 206 G N 0.611 109.428 108.800 0.027 0.000 2.742 206 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 206 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 206 G C -1.853 173.073 174.900 0.043 0.000 1.436 206 G CA -0.417 44.702 45.100 0.031 0.000 0.928 206 G HN 0.656 nan 8.290 nan 0.000 0.520 207 A N 0.175 123.028 122.820 0.054 0.000 2.547 207 A HA 0.938 5.258 4.320 0.000 0.000 0.297 207 A C 0.217 177.851 177.584 0.083 0.000 1.056 207 A CA 0.024 52.107 52.037 0.077 0.000 0.688 207 A CB 1.305 20.363 19.000 0.096 0.000 1.282 207 A HN 2.485 nan 8.150 nan 0.000 0.400 208 A N 1.448 124.325 122.820 0.095 0.000 2.565 208 A HA 0.458 4.778 4.320 0.000 0.000 0.237 208 A C 0.006 177.657 177.584 0.112 0.000 1.053 208 A CA 0.466 52.538 52.037 0.059 0.000 0.755 208 A CB -0.388 18.635 19.000 0.038 0.000 0.980 208 A HN 0.895 nan 8.150 nan 0.000 0.506 209 L N 2.180 123.396 121.223 -0.012 0.000 2.312 209 L HA 0.490 4.831 4.340 0.000 0.000 0.281 209 L C -0.590 176.180 176.870 -0.167 0.000 1.070 209 L CA -0.339 54.494 54.840 -0.012 0.000 0.805 209 L CB 0.898 42.934 42.059 -0.038 0.000 1.174 209 L HN 0.761 nan 8.230 nan 0.000 0.434 210 Y N 1.945 122.024 120.300 -0.368 0.000 2.650 210 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 210 Y C -0.126 175.347 175.900 -0.712 0.000 1.082 210 Y CA -0.904 56.911 58.100 -0.475 0.000 1.171 210 Y CB 1.784 39.969 38.460 -0.459 0.000 1.326 210 Y HN 0.363 nan 8.280 nan 0.000 0.513 211 K N 0.781 121.044 120.400 -0.228 0.000 2.502 211 K HA 0.444 4.764 4.320 0.000 0.000 0.257 211 K C -2.176 174.557 176.600 0.222 0.000 0.938 211 K CA -0.723 55.549 56.287 -0.024 0.000 0.819 211 K CB 1.824 34.317 32.500 -0.011 0.000 1.333 211 K HN 0.521 nan 8.250 nan 0.000 0.434 212 F N 3.782 123.835 119.950 0.172 0.000 2.411 212 F HA 0.343 4.871 4.527 0.000 0.000 0.352 212 F C 0.637 176.467 175.800 0.050 0.000 1.123 212 F CA -0.665 57.365 58.000 0.051 0.000 1.044 212 F CB 1.157 40.021 39.000 -0.227 0.000 1.135 212 F HN 0.588 nan 8.300 nan 0.000 0.461 213 N N 3.741 122.092 118.700 -0.581 0.000 2.463 213 N HA 0.041 4.781 4.740 0.000 0.000 0.181 213 N C 1.840 177.058 175.510 -0.487 0.000 1.078 213 N CA 1.058 53.884 53.050 -0.374 0.000 0.902 213 N CB 0.042 38.437 38.487 -0.153 0.000 0.970 213 N HN 1.073 nan 8.380 nan 0.000 0.451 214 G N 1.811 109.985 108.800 -1.043 0.000 3.922 214 G HA2 -0.531 3.429 3.960 0.000 0.000 0.227 214 G HA3 -0.531 3.429 3.960 0.000 0.000 0.227 214 G C 1.374 176.169 174.900 -0.174 0.000 1.833 214 G CA 1.733 46.540 45.100 -0.489 0.000 1.954 214 G HN 0.502 nan 8.290 nan 0.000 0.832 215 K N 1.152 121.477 120.400 -0.125 0.000 2.015 215 K HA -0.037 4.284 4.320 0.000 0.000 0.220 215 K C 2.989 179.549 176.600 -0.067 0.000 1.055 215 K CA 3.320 59.566 56.287 -0.069 0.000 0.951 215 K CB -1.102 31.367 32.500 -0.053 0.000 0.725 215 K HN 1.028 nan 8.250 nan 0.000 0.449 216 A N -0.601 122.181 122.820 -0.064 0.000 1.858 216 A HA -0.125 4.195 4.320 0.000 0.000 0.216 216 A C 1.050 178.646 177.584 0.021 0.000 1.190 216 A CA 1.211 53.253 52.037 0.008 0.000 0.617 216 A CB -0.925 18.117 19.000 0.069 0.000 0.827 216 A HN 0.504 nan 8.150 nan 0.000 0.443 217 Y N 0.641 120.825 120.300 -0.194 0.000 2.652 217 Y HA 0.147 4.697 4.550 0.000 0.000 0.344 217 Y C 1.492 177.259 175.900 -0.222 0.000 1.254 217 Y CA 1.304 59.143 58.100 -0.435 0.000 1.480 217 Y CB 0.404 38.309 38.460 -0.925 0.000 1.345 217 Y HN 0.678 nan 8.280 nan 0.000 0.617 218 R N 0.437 120.364 120.500 -0.955 0.000 3.218 218 R HA -0.255 4.085 4.340 0.000 0.000 0.397 218 R C 0.825 176.953 176.300 -0.288 0.000 0.440 218 R CA 1.353 57.107 56.100 -0.577 0.000 1.454 218 R CB -1.590 28.558 30.300 -0.253 0.000 1.907 218 R HN 0.561 nan 8.270 nan 0.000 0.306 219 K N 1.903 122.187 120.400 -0.195 0.000 2.063 219 K HA 0.009 4.329 4.320 0.000 0.000 0.208 219 K C 0.007 176.542 176.600 -0.107 0.000 1.048 219 K CA 2.170 58.393 56.287 -0.106 0.000 0.928 219 K CB -0.153 32.316 32.500 -0.052 0.000 0.713 219 K HN 0.748 nan 8.250 nan 0.000 0.442 220 D N -0.814 119.506 120.400 -0.134 0.000 2.736 220 D HA 0.156 4.796 4.640 0.000 0.000 0.243 220 D C -2.742 173.409 176.300 -0.248 0.000 1.304 220 D CA -1.813 52.110 54.000 -0.128 0.000 0.934 220 D CB 2.033 42.819 40.800 -0.024 0.000 1.382 220 D HN -0.168 nan 8.370 nan 0.000 0.571 221 P HA 0.124 nan 4.420 nan 0.000 0.226 221 P C -0.212 177.123 177.300 0.059 0.000 1.783 221 P CA -0.345 62.429 63.100 -0.543 0.000 0.980 221 P CB -0.486 30.972 31.700 -0.403 0.000 1.967 222 K N 0.628 121.147 120.400 0.199 0.000 2.518 222 K HA 0.279 4.600 4.320 0.000 0.000 0.244 222 K C -0.833 176.061 176.600 0.491 0.000 1.232 222 K CA -0.575 55.888 56.287 0.293 0.000 1.189 222 K CB -0.421 32.206 32.500 0.211 0.000 1.737 222 K HN 0.065 nan 8.250 nan 0.000 0.333 223 F N 2.184 122.366 119.950 0.385 0.000 2.404 223 F HA 0.421 4.949 4.527 0.000 0.000 0.354 223 F C -0.707 175.219 175.800 0.209 0.000 1.122 223 F CA -0.480 57.743 58.000 0.372 0.000 1.080 223 F CB 1.118 40.291 39.000 0.288 0.000 1.131 223 F HN 0.204 nan 8.300 nan 0.000 0.471 224 K N 7.566 127.621 120.400 -0.576 0.000 2.588 224 K HA 0.574 4.894 4.320 0.000 0.000 0.250 224 K C -2.077 174.143 176.600 -0.633 0.000 0.972 224 K CA -0.620 55.358 56.287 -0.514 0.000 0.821 224 K CB 1.812 34.221 32.500 -0.152 0.000 1.249 224 K HN 0.697 nan 8.250 nan 0.000 0.442 225 L N 0.000 120.890 121.223 -0.554 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 225 L CB 0.000 41.776 42.059 -0.472 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502