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 2uvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNFYDWIKE FIRDQGEFIA QQSGWLELER SSYAKLIAQT ISHVLNGGSL DATA SEQUENCE LVSADSSRHW FLNYILSNLN PKDLKERPLL SVIDFNASSF YPKNDANLSL DATA SEQUENCE ATIEMTYQNP MFWHVGKIEN EGLKTILLSK IPSFLWLFEE LKEDCLLLKE DATA SEQUENCE HDSLLDYKLL QLFKLFENAL FSVLYNKVTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 0.998 121.421 120.400 0.038 0.000 2.380 2 K HA 0.150 4.466 4.320 -0.008 0.000 0.267 2 K C 0.103 176.761 176.600 0.096 0.000 0.990 2 K CA -0.069 56.268 56.287 0.084 0.000 0.946 2 K CB 0.465 33.051 32.500 0.143 0.000 0.937 2 K HN 0.502 nan 8.250 nan 0.000 0.491 3 N N 1.175 119.954 118.700 0.131 0.000 2.492 3 N HA -0.085 4.650 4.740 -0.008 0.000 0.262 3 N C 0.673 176.318 175.510 0.225 0.000 1.202 3 N CA 0.127 53.284 53.050 0.179 0.000 0.926 3 N CB 0.299 38.907 38.487 0.202 0.000 1.078 3 N HN 0.492 nan 8.380 nan 0.000 0.454 4 F N 3.754 123.729 119.950 0.041 0.000 2.085 4 F HA -0.306 4.216 4.527 -0.008 0.000 0.299 4 F C 0.962 176.759 175.800 -0.006 0.000 1.096 4 F CA 1.807 59.777 58.000 -0.050 0.000 1.227 4 F CB -0.358 38.457 39.000 -0.308 0.000 0.983 4 F HN 0.691 nan 8.300 nan 0.000 0.482 5 Y N 0.167 120.614 120.300 0.244 0.000 2.314 5 Y HA -0.172 4.374 4.550 -0.008 0.000 0.293 5 Y C 2.384 178.302 175.900 0.030 0.000 1.129 5 Y CA 1.194 59.362 58.100 0.113 0.000 1.201 5 Y CB -0.651 37.915 38.460 0.176 0.000 0.999 5 Y HN 0.088 nan 8.280 nan 0.000 0.541 6 D N -0.910 119.603 120.400 0.190 0.000 2.103 6 D HA -0.199 4.436 4.640 -0.008 0.000 0.199 6 D C 1.819 178.152 176.300 0.054 0.000 0.978 6 D CA 1.131 55.198 54.000 0.112 0.000 0.829 6 D CB -0.838 40.037 40.800 0.125 0.000 0.981 6 D HN 0.462 nan 8.370 nan 0.000 0.464 7 W N 1.935 123.180 121.300 -0.093 0.000 2.335 7 W HA -0.135 4.520 4.660 -0.008 0.000 0.311 7 W C 2.135 178.564 176.519 -0.151 0.000 1.213 7 W CA 1.091 58.364 57.345 -0.119 0.000 1.274 7 W CB -0.562 28.800 29.460 -0.162 0.000 1.148 7 W HN -0.089 nan 8.180 nan 0.000 0.498 8 I N 1.005 121.309 120.570 -0.444 0.000 2.394 8 I HA -0.286 3.879 4.170 -0.008 0.000 0.251 8 I C 2.654 178.502 176.117 -0.448 0.000 1.136 8 I CA 1.751 62.596 61.300 -0.757 0.000 1.425 8 I CB -0.524 37.105 38.000 -0.618 0.000 1.079 8 I HN 0.021 nan 8.210 nan 0.000 0.425 9 K N 0.837 121.088 120.400 -0.248 0.000 2.057 9 K HA -0.240 4.076 4.320 -0.008 0.000 0.207 9 K C 1.845 178.337 176.600 -0.179 0.000 1.049 9 K CA 1.885 58.085 56.287 -0.145 0.000 0.931 9 K CB -0.055 32.410 32.500 -0.059 0.000 0.714 9 K HN 0.426 nan 8.250 nan 0.000 0.440 10 E N -0.289 119.776 120.200 -0.225 0.000 2.072 10 E HA -0.190 4.156 4.350 -0.008 0.000 0.191 10 E C 1.861 178.289 176.600 -0.287 0.000 0.985 10 E CA 1.252 57.523 56.400 -0.214 0.000 0.801 10 E CB -0.231 29.361 29.700 -0.181 0.000 0.750 10 E HN 0.297 nan 8.360 nan 0.000 0.452 11 F N 1.525 121.089 119.950 -0.643 0.000 2.102 11 F HA -0.233 4.290 4.527 -0.008 0.000 0.298 11 F C 2.011 177.585 175.800 -0.378 0.000 1.105 11 F CA 1.130 58.746 58.000 -0.640 0.000 1.239 11 F CB 0.049 38.323 39.000 -1.209 0.000 0.991 11 F HN -0.054 nan 8.300 nan 0.000 0.474 12 I N 0.675 121.158 120.570 -0.145 0.000 2.179 12 I HA -0.277 3.889 4.170 -0.008 0.000 0.242 12 I C 2.558 178.587 176.117 -0.147 0.000 1.088 12 I CA 1.492 62.737 61.300 -0.092 0.000 1.357 12 I CB -1.426 36.543 38.000 -0.052 0.000 1.051 12 I HN 0.219 nan 8.210 nan 0.000 0.409 13 R N 0.850 121.260 120.500 -0.150 0.000 2.083 13 R HA -0.204 4.131 4.340 -0.008 0.000 0.237 13 R C 1.870 178.081 176.300 -0.148 0.000 1.137 13 R CA 2.022 58.048 56.100 -0.123 0.000 0.951 13 R CB -0.107 30.132 30.300 -0.102 0.000 0.851 13 R HN 0.278 nan 8.270 nan 0.000 0.434 14 D N 0.101 120.370 120.400 -0.219 0.000 2.144 14 D HA -0.195 4.440 4.640 -0.008 0.000 0.200 14 D C 1.824 177.982 176.300 -0.237 0.000 0.978 14 D CA 1.006 54.868 54.000 -0.231 0.000 0.833 14 D CB -0.248 40.368 40.800 -0.306 0.000 0.961 14 D HN 0.403 nan 8.370 nan 0.000 0.470 15 Q N 0.263 119.850 119.800 -0.355 0.000 2.050 15 Q HA -0.115 4.221 4.340 -0.008 0.000 0.202 15 Q C 2.101 178.035 176.000 -0.111 0.000 0.980 15 Q CA 1.835 57.473 55.803 -0.276 0.000 0.840 15 Q CB -0.292 28.260 28.738 -0.310 0.000 0.898 15 Q HN 0.295 nan 8.270 nan 0.000 0.424 16 G N 0.095 108.832 108.800 -0.104 0.000 2.403 16 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.216 16 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.216 16 G C 1.047 175.908 174.900 -0.065 0.000 1.154 16 G CA 0.603 45.656 45.100 -0.079 0.000 0.784 16 G HN 0.419 nan 8.290 nan 0.000 0.538 17 E N -0.519 119.652 120.200 -0.048 0.000 2.110 17 E HA -0.087 4.258 4.350 -0.008 0.000 0.193 17 E C 2.032 178.652 176.600 0.033 0.000 0.988 17 E CA 0.596 56.986 56.400 -0.017 0.000 0.804 17 E CB -0.177 29.512 29.700 -0.020 0.000 0.745 17 E HN 0.429 nan 8.360 nan 0.000 0.458 18 F N 1.302 121.173 119.950 -0.131 0.000 2.163 18 F HA -0.087 4.435 4.527 -0.007 0.000 0.297 18 F C 1.950 177.674 175.800 -0.127 0.000 1.094 18 F CA 0.897 58.825 58.000 -0.121 0.000 1.290 18 F CB -0.160 38.759 39.000 -0.134 0.000 1.017 18 F HN -0.098 nan 8.300 nan 0.000 0.483 19 I N 0.132 120.583 120.570 -0.198 0.000 2.151 19 I HA -0.383 3.782 4.170 -0.008 0.000 0.243 19 I C 2.657 178.625 176.117 -0.248 0.000 1.080 19 I CA 1.461 62.566 61.300 -0.325 0.000 1.339 19 I CB -0.896 36.912 38.000 -0.319 0.000 1.039 19 I HN 0.207 nan 8.210 nan 0.000 0.409 20 A N -0.199 122.528 122.820 -0.156 0.000 1.877 20 A HA -0.293 4.022 4.320 -0.008 0.000 0.216 20 A C 2.314 179.833 177.584 -0.109 0.000 1.186 20 A CA 1.876 53.851 52.037 -0.104 0.000 0.620 20 A CB -0.770 18.191 19.000 -0.065 0.000 0.822 20 A HN 0.524 nan 8.150 nan 0.000 0.443 21 Q N -1.162 118.562 119.800 -0.126 0.000 2.096 21 Q HA -0.221 4.115 4.340 -0.008 0.000 0.204 21 Q C 1.526 177.435 176.000 -0.151 0.000 0.982 21 Q CA 1.651 57.390 55.803 -0.106 0.000 0.850 21 Q CB -0.081 28.623 28.738 -0.057 0.000 0.901 21 Q HN 0.594 nan 8.270 nan 0.000 0.422 22 Q N -0.359 119.265 119.800 -0.294 0.000 2.360 22 Q HA 0.016 4.352 4.340 -0.008 0.000 0.202 22 Q C 1.824 177.808 176.000 -0.027 0.000 0.915 22 Q CA 0.780 56.436 55.803 -0.245 0.000 0.943 22 Q CB 0.683 29.089 28.738 -0.553 0.000 1.064 22 Q HN 0.443 nan 8.270 nan 0.000 0.511 23 S N -0.939 114.738 115.700 -0.039 0.000 2.447 23 S HA -0.043 4.423 4.470 -0.008 0.000 0.233 23 S C 1.615 176.254 174.600 0.064 0.000 1.006 23 S CA 0.974 59.199 58.200 0.041 0.000 0.957 23 S CB -0.192 62.992 63.200 -0.026 0.000 0.773 23 S HN 0.337 nan 8.310 nan 0.000 0.507 24 G N 1.128 109.944 108.800 0.027 0.000 3.371 24 G HA2 0.159 4.115 3.960 -0.008 0.000 0.248 24 G HA3 0.159 4.115 3.960 -0.008 0.000 0.248 24 G C 0.957 175.820 174.900 -0.062 0.000 1.161 24 G CA -0.037 45.039 45.100 -0.041 0.000 0.796 24 G HN 0.707 nan 8.290 nan 0.000 0.539 25 W N -0.087 121.164 121.300 -0.082 0.000 2.342 25 W HA -0.108 4.547 4.660 -0.007 0.000 0.297 25 W C 1.186 177.665 176.519 -0.067 0.000 1.213 25 W CA 0.292 57.593 57.345 -0.074 0.000 1.251 25 W CB -0.932 28.474 29.460 -0.091 0.000 1.136 25 W HN 0.193 nan 8.180 nan 0.000 0.526 26 L N 2.012 122.448 121.223 -1.311 0.000 2.217 26 L HA -0.067 4.269 4.340 -0.008 0.000 0.211 26 L C 2.476 179.031 176.870 -0.526 0.000 1.107 26 L CA 1.786 55.826 54.840 -1.334 0.000 0.783 26 L CB -0.858 40.302 42.059 -1.498 0.000 0.919 26 L HN -0.008 nan 8.230 nan 0.000 0.442 27 E N -0.781 119.229 120.200 -0.317 0.000 2.204 27 E HA -0.161 4.185 4.350 -0.008 0.000 0.194 27 E C 1.796 178.361 176.600 -0.059 0.000 0.989 27 E CA 0.985 57.308 56.400 -0.129 0.000 0.824 27 E CB -0.076 29.568 29.700 -0.094 0.000 0.756 27 E HN 0.502 nan 8.360 nan 0.000 0.477 28 L N 0.680 121.869 121.223 -0.056 0.000 2.640 28 L HA 0.125 4.460 4.340 -0.008 0.000 0.230 28 L C 0.668 177.570 176.870 0.053 0.000 1.123 28 L CA -0.285 54.564 54.840 0.015 0.000 0.900 28 L CB 0.301 42.385 42.059 0.042 0.000 1.146 28 L HN -0.064 nan 8.230 nan 0.000 0.484 29 E N 1.138 121.358 120.200 0.033 0.000 2.290 29 E HA 0.048 4.394 4.350 -0.008 0.000 0.277 29 E C 0.751 177.455 176.600 0.174 0.000 1.035 29 E CA 0.165 56.632 56.400 0.112 0.000 0.873 29 E CB 0.601 30.294 29.700 -0.011 0.000 1.029 29 E HN -0.026 nan 8.360 nan 0.000 0.419 30 R N 2.220 122.802 120.500 0.137 0.000 2.335 30 R HA 0.128 4.464 4.340 -0.008 0.000 0.210 30 R C 0.379 176.727 176.300 0.081 0.000 0.892 30 R CA 0.271 56.424 56.100 0.089 0.000 1.048 30 R CB -0.765 29.572 30.300 0.061 0.000 1.067 30 R HN 0.590 nan 8.270 nan 0.000 0.524 31 S N 0.272 116.048 115.700 0.126 0.000 2.580 31 S HA 0.100 4.566 4.470 -0.008 0.000 0.266 31 S C 0.608 175.255 174.600 0.077 0.000 1.354 31 S CA -0.360 57.902 58.200 0.103 0.000 1.008 31 S CB 1.102 64.370 63.200 0.113 0.000 0.898 31 S HN 0.027 nan 8.310 nan 0.000 0.555 32 S N 2.033 117.748 115.700 0.026 0.000 3.324 32 S HA 0.157 4.623 4.470 -0.008 0.000 0.229 32 S C 0.722 175.288 174.600 -0.058 0.000 1.417 32 S CA -0.505 57.658 58.200 -0.062 0.000 1.211 32 S CB -1.275 61.907 63.200 -0.031 0.000 1.157 32 S HN 0.771 nan 8.310 nan 0.000 0.491 33 Y N 0.300 120.595 120.300 -0.009 0.000 2.224 33 Y HA -0.017 4.529 4.550 -0.007 0.000 0.289 33 Y C 2.060 177.982 175.900 0.036 0.000 1.146 33 Y CA 0.921 59.021 58.100 0.000 0.000 1.182 33 Y CB -0.938 37.478 38.460 -0.074 0.000 0.983 33 Y HN 0.382 nan 8.280 nan 0.000 0.524 34 A N 1.512 124.013 122.820 -0.532 0.000 1.877 34 A HA -0.204 4.112 4.320 -0.008 0.000 0.216 34 A C 2.375 179.892 177.584 -0.110 0.000 1.186 34 A CA 2.012 53.887 52.037 -0.270 0.000 0.620 34 A CB -0.806 17.962 19.000 -0.386 0.000 0.822 34 A HN 0.536 nan 8.150 nan 0.000 0.443 35 K N -0.876 119.451 120.400 -0.122 0.000 2.057 35 K HA -0.130 4.185 4.320 -0.008 0.000 0.207 35 K C 1.748 178.334 176.600 -0.022 0.000 1.049 35 K CA 1.359 57.608 56.287 -0.064 0.000 0.931 35 K CB -0.248 32.217 32.500 -0.058 0.000 0.714 35 K HN 0.280 nan 8.250 nan 0.000 0.440 36 L N 1.394 122.641 121.223 0.040 0.000 2.056 36 L HA -0.117 4.219 4.340 -0.008 0.000 0.207 36 L C 2.163 179.009 176.870 -0.041 0.000 1.078 36 L CA 1.446 56.347 54.840 0.103 0.000 0.749 36 L CB -0.588 41.669 42.059 0.330 0.000 0.901 36 L HN 0.240 nan 8.230 nan 0.000 0.433 37 I N -0.729 119.885 120.570 0.073 0.000 2.226 37 I HA -0.322 3.844 4.170 -0.008 0.000 0.245 37 I C 2.583 178.651 176.117 -0.082 0.000 1.100 37 I CA 1.218 62.531 61.300 0.022 0.000 1.374 37 I CB -0.493 37.640 38.000 0.221 0.000 1.057 37 I HN 0.223 nan 8.210 nan 0.000 0.413 38 A N 0.252 123.033 122.820 -0.065 0.000 1.877 38 A HA -0.266 4.049 4.320 -0.008 0.000 0.216 38 A C 2.254 179.778 177.584 -0.100 0.000 1.186 38 A CA 1.650 53.638 52.037 -0.082 0.000 0.620 38 A CB -0.656 18.303 19.000 -0.067 0.000 0.822 38 A HN 0.481 nan 8.150 nan 0.000 0.443 39 Q N -0.987 118.749 119.800 -0.107 0.000 2.124 39 Q HA -0.119 4.217 4.340 -0.008 0.000 0.202 39 Q C 2.158 178.075 176.000 -0.139 0.000 0.977 39 Q CA 1.840 57.582 55.803 -0.101 0.000 0.850 39 Q CB -0.378 28.309 28.738 -0.085 0.000 0.901 39 Q HN 0.690 nan 8.270 nan 0.000 0.429 40 T N 1.247 115.634 114.554 -0.277 0.000 2.777 40 T HA -0.088 4.257 4.350 -0.008 0.000 0.266 40 T C 1.887 176.525 174.700 -0.103 0.000 1.040 40 T CA 0.881 62.779 62.100 -0.338 0.000 1.141 40 T CB -0.155 68.158 68.868 -0.926 0.000 0.868 40 T HN 0.190 nan 8.240 nan 0.000 0.444 41 I N 1.133 121.642 120.570 -0.101 0.000 2.163 41 I HA -0.191 3.974 4.170 -0.008 0.000 0.243 41 I C 2.725 178.786 176.117 -0.094 0.000 1.085 41 I CA 0.978 62.205 61.300 -0.122 0.000 1.347 41 I CB -0.390 37.500 38.000 -0.183 0.000 1.044 41 I HN 0.172 nan 8.210 nan 0.000 0.408 42 S N -0.655 115.001 115.700 -0.074 0.000 2.370 42 S HA -0.269 4.196 4.470 -0.008 0.000 0.226 42 S C 2.028 176.609 174.600 -0.031 0.000 1.033 42 S CA 1.284 59.450 58.200 -0.055 0.000 1.011 42 S CB -0.568 62.606 63.200 -0.043 0.000 0.852 42 S HN 0.509 nan 8.310 nan 0.000 0.457 43 H N 0.857 119.867 119.070 -0.101 0.000 2.319 43 H HA -0.069 4.483 4.556 -0.006 0.000 0.299 43 H C 2.086 177.368 175.328 -0.077 0.000 1.092 43 H CA 1.857 57.852 56.048 -0.089 0.000 1.302 43 H CB -0.286 29.413 29.762 -0.104 0.000 1.373 43 H HN 0.218 nan 8.280 nan 0.000 0.497 44 V N 1.176 121.065 119.914 -0.043 0.000 2.287 44 V HA -0.264 3.852 4.120 -0.008 0.000 0.248 44 V C 2.836 178.846 176.094 -0.140 0.000 1.053 44 V CA 1.405 63.650 62.300 -0.091 0.000 1.027 44 V CB -0.608 31.194 31.823 -0.036 0.000 0.646 44 V HN 0.252 nan 8.190 nan 0.000 0.447 45 L N 0.352 121.497 121.223 -0.129 0.000 2.191 45 L HA -0.079 4.257 4.340 -0.008 0.000 0.212 45 L C 1.888 178.689 176.870 -0.116 0.000 1.103 45 L CA 1.586 56.353 54.840 -0.121 0.000 0.769 45 L CB -1.136 40.858 42.059 -0.108 0.000 0.908 45 L HN 0.361 nan 8.230 nan 0.000 0.438 46 N N -0.132 118.484 118.700 -0.140 0.000 2.449 46 N HA 0.084 4.819 4.740 -0.008 0.000 0.191 46 N C 1.353 176.764 175.510 -0.165 0.000 1.161 46 N CA 0.878 53.845 53.050 -0.138 0.000 0.863 46 N CB 0.311 38.718 38.487 -0.134 0.000 0.980 46 N HN 0.366 nan 8.380 nan 0.000 0.458 47 G N -0.726 107.967 108.800 -0.177 0.000 2.141 47 G HA2 -0.207 3.749 3.960 -0.008 0.000 0.242 47 G HA3 -0.207 3.749 3.960 -0.008 0.000 0.242 47 G C 0.504 175.273 174.900 -0.219 0.000 0.982 47 G CA -0.025 44.983 45.100 -0.153 0.000 0.662 47 G HN 0.585 nan 8.290 nan 0.000 0.527 48 G N 0.176 108.709 108.800 -0.446 0.000 2.544 48 G HA2 0.599 4.554 3.960 -0.008 0.000 0.242 48 G HA3 0.599 4.554 3.960 -0.008 0.000 0.242 48 G C 0.552 175.305 174.900 -0.245 0.000 1.247 48 G CA 0.916 45.579 45.100 -0.728 0.000 0.840 48 G HN 1.592 nan 8.290 nan 0.000 0.578 49 S N 0.240 115.939 115.700 -0.002 0.000 2.608 49 S HA 0.664 5.129 4.470 -0.008 0.000 0.291 49 S C -0.373 174.293 174.600 0.110 0.000 1.146 49 S CA -0.883 57.348 58.200 0.051 0.000 1.043 49 S CB 1.663 64.858 63.200 -0.008 0.000 1.037 49 S HN 0.452 nan 8.310 nan 0.000 0.520 50 L N 2.131 123.395 121.223 0.068 0.000 2.305 50 L HA 0.450 4.785 4.340 -0.008 0.000 0.284 50 L C -1.277 175.584 176.870 -0.015 0.000 1.013 50 L CA -0.850 54.035 54.840 0.075 0.000 0.819 50 L CB 1.272 43.477 42.059 0.242 0.000 1.227 50 L HN 0.504 nan 8.230 nan 0.000 0.417 51 L N 5.126 126.278 121.223 -0.120 0.000 2.264 51 L HA 0.399 4.734 4.340 -0.008 0.000 0.287 51 L C -0.154 176.759 176.870 0.070 0.000 1.039 51 L CA -0.118 54.640 54.840 -0.137 0.000 0.829 51 L CB 1.532 43.299 42.059 -0.486 0.000 1.211 51 L HN 0.214 nan 8.230 nan 0.000 0.427 52 V N 2.439 122.403 119.914 0.083 0.000 2.427 52 V HA 0.773 4.889 4.120 -0.008 0.000 0.286 52 V C 0.216 176.356 176.094 0.077 0.000 1.034 52 V CA -0.429 61.854 62.300 -0.029 0.000 0.893 52 V CB 1.463 33.093 31.823 -0.322 0.000 0.982 52 V HN 0.852 nan 8.190 nan 0.000 0.452 53 S N 3.077 118.837 115.700 0.099 0.000 2.627 53 S HA 0.999 5.465 4.470 -0.008 0.000 0.283 53 S C -0.630 173.926 174.600 -0.074 0.000 1.127 53 S CA -0.358 57.959 58.200 0.195 0.000 0.863 53 S CB 2.443 66.021 63.200 0.630 0.000 1.121 53 S HN 1.520 nan 8.310 nan 0.000 0.479 54 A N 0.991 123.776 122.820 -0.059 0.000 2.606 54 A HA 0.696 5.011 4.320 -0.008 0.000 0.293 54 A C -1.038 176.576 177.584 0.050 0.000 1.082 54 A CA -0.740 51.166 52.037 -0.220 0.000 0.685 54 A CB 0.834 19.704 19.000 -0.217 0.000 1.284 54 A HN 1.025 nan 8.150 nan 0.000 0.408 55 D N 0.660 121.071 120.400 0.019 0.000 2.363 55 D HA 0.237 4.873 4.640 -0.008 0.000 0.240 55 D C 1.456 177.783 176.300 0.044 0.000 1.236 55 D CA 0.390 54.464 54.000 0.123 0.000 0.927 55 D CB 0.309 41.192 40.800 0.138 0.000 1.150 55 D HN 0.563 nan 8.370 nan 0.000 0.458 56 S N 0.152 115.820 115.700 -0.053 0.000 2.365 56 S HA -0.236 4.229 4.470 -0.008 0.000 0.225 56 S C 1.896 176.258 174.600 -0.397 0.000 1.039 56 S CA 1.282 59.244 58.200 -0.397 0.000 1.033 56 S CB -0.919 62.155 63.200 -0.211 0.000 0.887 56 S HN 0.467 nan 8.310 nan 0.000 0.447 57 S N 1.101 116.735 115.700 -0.111 0.000 2.474 57 S HA 0.162 4.627 4.470 -0.008 0.000 0.235 57 S C 1.479 176.135 174.600 0.094 0.000 0.997 57 S CA 0.669 58.876 58.200 0.010 0.000 0.949 57 S CB -0.159 63.083 63.200 0.070 0.000 0.766 57 S HN 0.329 nan 8.310 nan 0.000 0.517 58 R N 0.056 120.531 120.500 -0.041 0.000 2.507 58 R HA 0.337 4.672 4.340 -0.008 0.000 0.298 58 R C 0.980 177.136 176.300 -0.240 0.000 0.999 58 R CA -0.048 55.897 56.100 -0.258 0.000 1.082 58 R CB -0.560 29.592 30.300 -0.246 0.000 1.246 58 R HN 0.565 nan 8.270 nan 0.000 0.553 59 H N -0.632 118.353 119.070 -0.142 0.000 2.387 59 H HA -0.204 4.348 4.556 -0.007 0.000 0.299 59 H C 1.264 176.535 175.328 -0.095 0.000 1.099 59 H CA 1.470 57.449 56.048 -0.115 0.000 1.315 59 H CB 0.093 29.835 29.762 -0.032 0.000 1.380 59 H HN 0.448 nan 8.280 nan 0.000 0.513 60 W N 0.561 121.935 121.300 0.123 0.000 2.350 60 W HA -0.237 4.419 4.660 -0.007 0.000 0.289 60 W C 1.560 178.139 176.519 0.100 0.000 1.215 60 W CA 0.439 57.831 57.345 0.079 0.000 1.236 60 W CB -1.240 28.251 29.460 0.052 0.000 1.130 60 W HN 0.089 nan 8.180 nan 0.000 0.541 61 F N 1.450 120.762 119.950 -1.063 0.000 2.335 61 F HA 0.047 4.569 4.527 -0.007 0.000 0.296 61 F C 2.512 177.985 175.800 -0.544 0.000 1.091 61 F CA 0.888 58.254 58.000 -1.056 0.000 1.399 61 F CB -0.831 37.233 39.000 -1.559 0.000 1.067 61 F HN -0.232 nan 8.300 nan 0.000 0.520 62 L N 0.483 121.389 121.223 -0.527 0.000 1.990 62 L HA -0.320 4.016 4.340 -0.008 0.000 0.213 62 L C 2.455 179.076 176.870 -0.414 0.000 1.072 62 L CA 2.098 56.629 54.840 -0.514 0.000 0.755 62 L CB -0.723 41.128 42.059 -0.347 0.000 0.889 62 L HN 0.232 nan 8.230 nan 0.000 0.432 63 N N -0.410 118.148 118.700 -0.237 0.000 2.104 63 N HA -0.311 4.425 4.740 -0.008 0.000 0.190 63 N C 1.898 177.309 175.510 -0.164 0.000 1.024 63 N CA 1.934 54.900 53.050 -0.141 0.000 0.853 63 N CB -0.501 37.980 38.487 -0.010 0.000 1.008 63 N HN 0.466 nan 8.380 nan 0.000 0.424 64 Y N 1.204 121.321 120.300 -0.306 0.000 2.165 64 Y HA -0.089 4.457 4.550 -0.007 0.000 0.286 64 Y C 2.389 177.891 175.900 -0.663 0.000 1.155 64 Y CA 1.567 59.447 58.100 -0.367 0.000 1.164 64 Y CB -0.349 37.949 38.460 -0.269 0.000 0.978 64 Y HN 0.060 nan 8.280 nan 0.000 0.513 65 I N -0.925 119.171 120.570 -0.790 0.000 2.127 65 I HA -0.343 3.822 4.170 -0.008 0.000 0.241 65 I C 2.015 177.858 176.117 -0.457 0.000 1.075 65 I CA 0.980 61.763 61.300 -0.861 0.000 1.334 65 I CB -0.496 36.896 38.000 -1.014 0.000 1.040 65 I HN 0.220 nan 8.210 nan 0.000 0.405 66 L N 0.634 121.639 121.223 -0.363 0.000 2.012 66 L HA -0.209 4.127 4.340 -0.008 0.000 0.210 66 L C 2.835 179.613 176.870 -0.154 0.000 1.073 66 L CA 2.302 57.024 54.840 -0.197 0.000 0.748 66 L CB -1.490 40.467 42.059 -0.171 0.000 0.891 66 L HN 0.371 nan 8.230 nan 0.000 0.431 67 S N -1.354 114.219 115.700 -0.211 0.000 2.406 67 S HA -0.099 4.366 4.470 -0.008 0.000 0.228 67 S C 1.770 176.263 174.600 -0.179 0.000 1.020 67 S CA 1.053 59.156 58.200 -0.163 0.000 0.965 67 S CB -0.591 62.520 63.200 -0.149 0.000 0.798 67 S HN 0.415 nan 8.310 nan 0.000 0.488 68 N N 1.647 120.155 118.700 -0.320 0.000 2.250 68 N HA 0.233 4.968 4.740 -0.008 0.000 0.181 68 N C 1.644 177.214 175.510 0.100 0.000 1.017 68 N CA 0.948 53.878 53.050 -0.199 0.000 0.866 68 N CB -0.387 37.822 38.487 -0.462 0.000 0.985 68 N HN 0.306 nan 8.380 nan 0.000 0.429 69 L N -0.160 121.167 121.223 0.174 0.000 2.093 69 L HA -0.008 4.328 4.340 -0.008 0.000 0.208 69 L C -0.013 176.972 176.870 0.193 0.000 1.085 69 L CA 0.848 55.868 54.840 0.301 0.000 0.755 69 L CB -0.068 42.196 42.059 0.341 0.000 0.904 69 L HN 0.193 nan 8.230 nan 0.000 0.435 70 N N 0.043 118.802 118.700 0.097 0.000 2.804 70 N HA 0.263 4.999 4.740 -0.008 0.000 0.251 70 N C -2.434 173.094 175.510 0.031 0.000 1.250 70 N CA -1.025 52.069 53.050 0.074 0.000 0.820 70 N CB 1.055 39.580 38.487 0.063 0.000 1.156 70 N HN 0.027 nan 8.380 nan 0.000 0.512 71 P HA 0.111 nan 4.420 nan 0.000 0.272 71 P C 0.939 178.246 177.300 0.010 0.000 1.240 71 P CA -0.333 62.768 63.100 0.002 0.000 0.791 71 P CB 1.975 33.676 31.700 0.001 0.000 0.978 72 K N -0.234 120.168 120.400 0.003 0.000 2.063 72 K HA -0.157 4.159 4.320 -0.008 0.000 0.208 72 K C 0.504 177.112 176.600 0.014 0.000 1.048 72 K CA 1.470 57.762 56.287 0.007 0.000 0.928 72 K CB -0.253 32.250 32.500 0.004 0.000 0.713 72 K HN 0.523 nan 8.250 nan 0.000 0.442 73 D N 0.403 120.812 120.400 0.015 0.000 2.427 73 D HA 0.102 4.737 4.640 -0.008 0.000 0.226 73 D C 0.869 177.185 176.300 0.026 0.000 1.076 73 D CA -0.084 53.928 54.000 0.019 0.000 0.849 73 D CB 0.819 41.628 40.800 0.015 0.000 1.052 73 D HN -0.062 nan 8.370 nan 0.000 0.515 74 L N 3.258 124.503 121.223 0.037 0.000 2.275 74 L HA -0.101 4.235 4.340 -0.008 0.000 0.215 74 L C 1.751 178.655 176.870 0.057 0.000 1.119 74 L CA 0.487 55.360 54.840 0.055 0.000 0.790 74 L CB -0.343 41.757 42.059 0.068 0.000 0.919 74 L HN 0.525 nan 8.230 nan 0.000 0.443 75 K N -0.467 119.958 120.400 0.042 0.000 1.902 75 K HA -0.292 4.024 4.320 -0.008 0.000 0.144 75 K C 0.711 177.342 176.600 0.052 0.000 0.912 75 K CA 2.089 58.399 56.287 0.038 0.000 0.315 75 K CB -0.808 31.709 32.500 0.028 0.000 0.723 75 K HN 0.083 nan 8.250 nan 0.000 0.785 76 E N 2.025 122.263 120.200 0.064 0.000 2.496 76 E HA 0.125 4.471 4.350 -0.008 0.000 0.200 76 E C -0.308 176.394 176.600 0.169 0.000 1.016 76 E CA 0.196 56.644 56.400 0.080 0.000 0.962 76 E CB 0.404 30.122 29.700 0.029 0.000 1.071 76 E HN 0.218 nan 8.360 nan 0.000 0.457 77 R N 1.821 122.442 120.500 0.201 0.000 2.531 77 R HA 0.255 4.590 4.340 -0.008 0.000 0.273 77 R C -2.051 174.383 176.300 0.223 0.000 1.070 77 R CA -1.435 54.852 56.100 0.311 0.000 1.112 77 R CB 0.021 30.494 30.300 0.287 0.000 1.049 77 R HN -0.042 nan 8.270 nan 0.000 0.508 78 P HA -0.005 nan 4.420 nan 0.000 0.274 78 P C -0.851 176.520 177.300 0.118 0.000 1.237 78 P CA -0.461 62.712 63.100 0.123 0.000 0.793 78 P CB 0.590 32.327 31.700 0.062 0.000 0.977 79 L N 2.626 123.898 121.223 0.082 0.000 2.325 79 L HA 0.208 4.543 4.340 -0.008 0.000 0.284 79 L C -0.354 176.557 176.870 0.069 0.000 1.089 79 L CA -0.033 54.853 54.840 0.077 0.000 0.836 79 L CB -0.903 41.191 42.059 0.059 0.000 1.184 79 L HN 0.195 nan 8.230 nan 0.000 0.444 80 L N 3.673 124.948 121.223 0.088 0.000 2.375 80 L HA 0.312 4.648 4.340 -0.008 0.000 0.271 80 L C 0.866 177.783 176.870 0.078 0.000 1.107 80 L CA -0.296 54.592 54.840 0.080 0.000 0.806 80 L CB 1.342 43.471 42.059 0.117 0.000 1.146 80 L HN 0.639 nan 8.230 nan 0.000 0.447 81 S N 2.487 118.225 115.700 0.064 0.000 3.072 81 S HA 0.376 4.841 4.470 -0.008 0.000 0.306 81 S C -0.510 174.137 174.600 0.079 0.000 1.207 81 S CA -0.580 57.658 58.200 0.064 0.000 1.008 81 S CB -0.569 62.656 63.200 0.042 0.000 1.390 81 S HN 0.332 nan 8.310 nan 0.000 0.523 82 V N 6.434 126.396 119.914 0.079 0.000 2.588 82 V HA 0.610 4.726 4.120 -0.008 0.000 0.304 82 V C -0.513 175.608 176.094 0.044 0.000 1.042 82 V CA -0.760 61.585 62.300 0.074 0.000 0.877 82 V CB 1.748 33.626 31.823 0.092 0.000 0.996 82 V HN 0.685 nan 8.190 nan 0.000 0.425 83 I N 2.757 123.342 120.570 0.024 0.000 2.545 83 I HA 0.396 4.562 4.170 -0.008 0.000 0.292 83 I C -0.445 175.692 176.117 0.033 0.000 1.040 83 I CA -0.356 60.965 61.300 0.036 0.000 1.068 83 I CB 2.099 40.122 38.000 0.037 0.000 1.251 83 I HN 0.548 nan 8.210 nan 0.000 0.424 84 D N 4.844 125.257 120.400 0.023 0.000 2.383 84 D HA -0.007 4.628 4.640 -0.008 0.000 0.245 84 D C 0.628 176.991 176.300 0.105 0.000 1.263 84 D CA 0.216 54.216 54.000 0.000 0.000 0.936 84 D CB 0.377 41.137 40.800 -0.067 0.000 1.053 84 D HN 0.378 nan 8.370 nan 0.000 0.507 85 F N 4.566 124.515 119.950 -0.001 0.000 2.206 85 F HA -0.017 4.506 4.527 -0.006 0.000 0.298 85 F C 1.725 177.608 175.800 0.139 0.000 1.090 85 F CA 1.018 59.087 58.000 0.116 0.000 1.323 85 F CB -0.293 38.835 39.000 0.214 0.000 1.028 85 F HN 0.434 nan 8.300 nan 0.000 0.492 86 N N 0.032 118.679 118.700 -0.088 0.000 2.137 86 N HA -0.215 4.521 4.740 -0.008 0.000 0.190 86 N C 1.684 176.922 175.510 -0.453 0.000 1.017 86 N CA 1.144 53.915 53.050 -0.465 0.000 0.859 86 N CB -0.253 37.950 38.487 -0.472 0.000 1.002 86 N HN 0.343 nan 8.380 nan 0.000 0.428 87 A N 0.680 123.347 122.820 -0.256 0.000 2.238 87 A HA 0.067 4.382 4.320 -0.008 0.000 0.210 87 A C 1.016 178.499 177.584 -0.169 0.000 1.179 87 A CA -0.128 51.782 52.037 -0.211 0.000 0.827 87 A CB 0.032 18.936 19.000 -0.158 0.000 0.856 87 A HN 0.311 nan 8.150 nan 0.000 0.488 88 S N -0.870 114.741 115.700 -0.148 0.000 2.617 88 S HA 0.304 4.769 4.470 -0.008 0.000 0.269 88 S C 0.826 175.284 174.600 -0.236 0.000 1.292 88 S CA 0.265 58.352 58.200 -0.188 0.000 1.010 88 S CB 1.301 64.448 63.200 -0.089 0.000 0.944 88 S HN 0.171 nan 8.310 nan 0.000 0.536 89 S N 0.794 116.254 115.700 -0.400 0.000 2.547 89 S HA 0.063 4.529 4.470 -0.008 0.000 0.235 89 S C 0.458 175.063 174.600 0.008 0.000 0.980 89 S CA 0.621 58.689 58.200 -0.219 0.000 0.941 89 S CB -0.591 62.492 63.200 -0.195 0.000 0.763 89 S HN 0.717 nan 8.310 nan 0.000 0.532 90 F N -0.379 119.674 119.950 0.171 0.000 2.749 90 F HA 0.338 4.860 4.527 -0.008 0.000 0.300 90 F C 0.663 176.549 175.800 0.144 0.000 1.103 90 F CA -2.026 56.108 58.000 0.225 0.000 1.342 90 F CB -1.156 38.082 39.000 0.397 0.000 1.098 90 F HN 0.128 nan 8.300 nan 0.000 0.586 91 Y N 5.705 125.936 120.300 -0.115 0.000 2.721 91 Y HA 0.118 4.663 4.550 -0.008 0.000 0.329 91 Y C -2.068 173.746 175.900 -0.143 0.000 1.211 91 Y CA -2.591 55.230 58.100 -0.465 0.000 1.512 91 Y CB 0.274 38.397 38.460 -0.562 0.000 1.249 91 Y HN -0.152 nan 8.280 nan 0.000 0.549 92 P HA 0.146 nan 4.420 nan 0.000 0.277 92 P C -0.775 176.452 177.300 -0.122 0.000 1.354 92 P CA -0.109 62.869 63.100 -0.203 0.000 0.891 92 P CB 1.356 32.918 31.700 -0.230 0.000 1.058 93 K N 2.453 122.883 120.400 0.050 0.000 2.067 93 K HA 0.107 4.422 4.320 -0.008 0.000 0.203 93 K C 0.803 177.420 176.600 0.029 0.000 1.048 93 K CA 0.787 57.121 56.287 0.078 0.000 0.954 93 K CB 0.244 32.800 32.500 0.094 0.000 0.737 93 K HN 0.445 nan 8.250 nan 0.000 0.444 94 N N 0.756 119.471 118.700 0.025 0.000 4.383 94 N HA -0.023 4.713 4.740 -0.008 0.000 0.183 94 N C -2.411 173.112 175.510 0.022 0.000 1.040 94 N CA -0.197 52.861 53.050 0.014 0.000 1.126 94 N CB 0.918 39.414 38.487 0.015 0.000 1.593 94 N HN 0.154 nan 8.380 nan 0.000 0.856 95 D N 1.634 122.046 120.400 0.019 0.000 2.423 95 D HA 0.410 5.046 4.640 -0.008 0.000 0.235 95 D C 0.713 177.016 176.300 0.003 0.000 1.011 95 D CA -0.474 53.529 54.000 0.006 0.000 0.963 95 D CB 1.893 42.697 40.800 0.007 0.000 1.349 95 D HN 0.369 nan 8.370 nan 0.000 0.508 96 A N 1.122 123.934 122.820 -0.013 0.000 2.015 96 A HA -0.166 4.149 4.320 -0.008 0.000 0.219 96 A C 1.719 179.304 177.584 0.002 0.000 1.163 96 A CA 0.950 52.975 52.037 -0.020 0.000 0.646 96 A CB -0.596 18.376 19.000 -0.048 0.000 0.806 96 A HN 0.581 nan 8.150 nan 0.000 0.448 97 N N 0.233 118.935 118.700 0.004 0.000 2.142 97 N HA -0.061 4.675 4.740 -0.008 0.000 0.186 97 N C 1.696 177.215 175.510 0.016 0.000 1.023 97 N CA 1.042 54.098 53.050 0.009 0.000 0.852 97 N CB -0.407 38.083 38.487 0.006 0.000 0.998 97 N HN 0.477 nan 8.380 nan 0.000 0.424 98 L N 0.775 122.010 121.223 0.019 0.000 1.989 98 L HA -0.165 4.171 4.340 -0.008 0.000 0.211 98 L C 2.246 179.136 176.870 0.032 0.000 1.071 98 L CA 1.087 55.941 54.840 0.023 0.000 0.749 98 L CB -0.495 41.583 42.059 0.032 0.000 0.890 98 L HN 0.125 nan 8.230 nan 0.000 0.431 99 S N 0.092 115.830 115.700 0.063 0.000 2.359 99 S HA -0.231 4.235 4.470 -0.008 0.000 0.224 99 S C 1.823 176.483 174.600 0.101 0.000 1.035 99 S CA 1.485 59.755 58.200 0.118 0.000 1.018 99 S CB -0.462 62.834 63.200 0.161 0.000 0.876 99 S HN 0.249 nan 8.310 nan 0.000 0.448 100 L N 1.770 123.041 121.223 0.081 0.000 2.012 100 L HA -0.095 4.241 4.340 -0.008 0.000 0.210 100 L C 2.428 179.327 176.870 0.049 0.000 1.073 100 L CA 1.947 56.841 54.840 0.090 0.000 0.748 100 L CB -0.902 41.194 42.059 0.062 0.000 0.891 100 L HN 0.270 nan 8.230 nan 0.000 0.431 101 A N -1.829 120.999 122.820 0.013 0.000 1.902 101 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 101 A C 2.272 179.819 177.584 -0.061 0.000 1.181 101 A CA 2.303 54.331 52.037 -0.014 0.000 0.623 101 A CB -1.173 17.818 19.000 -0.014 0.000 0.818 101 A HN 0.518 nan 8.150 nan 0.000 0.443 102 T N 0.226 114.714 114.554 -0.110 0.000 2.777 102 T HA -0.055 4.290 4.350 -0.008 0.000 0.266 102 T C 1.784 176.273 174.700 -0.351 0.000 1.040 102 T CA 1.431 63.367 62.100 -0.273 0.000 1.141 102 T CB -0.387 68.250 68.868 -0.386 0.000 0.868 102 T HN 0.425 nan 8.240 nan 0.000 0.444 103 I N 1.087 121.550 120.570 -0.178 0.000 2.179 103 I HA -0.174 3.992 4.170 -0.008 0.000 0.242 103 I C 2.602 178.778 176.117 0.098 0.000 1.088 103 I CA 1.439 62.774 61.300 0.058 0.000 1.357 103 I CB -0.381 37.759 38.000 0.233 0.000 1.051 103 I HN 0.300 nan 8.210 nan 0.000 0.409 104 E N 0.362 120.585 120.200 0.038 0.000 2.110 104 E HA -0.280 4.066 4.350 -0.008 0.000 0.193 104 E C 2.401 178.998 176.600 -0.006 0.000 0.988 104 E CA 1.943 58.359 56.400 0.027 0.000 0.804 104 E CB -0.280 29.432 29.700 0.020 0.000 0.745 104 E HN 0.595 nan 8.360 nan 0.000 0.458 105 M N 0.157 119.724 119.600 -0.056 0.000 2.349 105 M HA 0.002 4.478 4.480 -0.008 0.000 0.266 105 M C 2.439 178.669 176.300 -0.118 0.000 1.076 105 M CA 1.890 57.144 55.300 -0.077 0.000 1.126 105 M CB -1.105 31.441 32.600 -0.090 0.000 1.392 105 M HN -0.006 nan 8.290 nan 0.000 0.440 106 T N -0.626 113.811 114.554 -0.195 0.000 2.894 106 T HA 0.130 4.476 4.350 -0.008 0.000 0.258 106 T C -0.039 174.420 174.700 -0.402 0.000 1.043 106 T CA 0.748 62.634 62.100 -0.356 0.000 1.141 106 T CB -0.265 68.251 68.868 -0.587 0.000 0.873 106 T HN 0.635 nan 8.240 nan 0.000 0.449 107 Y N 1.509 121.796 120.300 -0.021 0.000 2.361 107 Y HA 0.361 4.906 4.550 -0.009 0.000 0.332 107 Y C 1.558 177.441 175.900 -0.028 0.000 1.101 107 Y CA -0.971 57.121 58.100 -0.013 0.000 1.137 107 Y CB 0.955 39.400 38.460 -0.025 0.000 1.207 107 Y HN -0.038 nan 8.280 nan 0.000 0.463 108 Q N 1.217 121.090 119.800 0.121 0.000 2.079 108 Q HA -0.149 4.186 4.340 -0.008 0.000 0.200 108 Q C 0.141 176.168 176.000 0.046 0.000 0.974 108 Q CA 1.367 57.202 55.803 0.053 0.000 0.840 108 Q CB 0.134 28.888 28.738 0.027 0.000 0.898 108 Q HN 0.551 nan 8.270 nan 0.000 0.430 109 N N -0.327 118.408 118.700 0.059 0.000 2.785 109 N HA 0.135 4.870 4.740 -0.008 0.000 0.224 109 N C -2.961 172.601 175.510 0.088 0.000 1.448 109 N CA -1.296 51.780 53.050 0.044 0.000 0.748 109 N CB 1.079 39.552 38.487 -0.024 0.000 1.385 109 N HN -0.107 nan 8.380 nan 0.000 0.538 110 P HA 0.316 nan 4.420 nan 0.000 0.281 110 P C -0.711 176.400 177.300 -0.315 0.000 1.249 110 P CA -0.549 62.418 63.100 -0.220 0.000 0.810 110 P CB 1.540 32.942 31.700 -0.495 0.000 1.008 111 M N 2.234 121.566 119.600 -0.445 0.000 2.326 111 M HA 0.447 4.922 4.480 -0.008 0.000 0.292 111 M C -1.723 174.308 176.300 -0.448 0.000 1.081 111 M CA -0.863 54.099 55.300 -0.563 0.000 0.919 111 M CB 1.377 33.447 32.600 -0.884 0.000 1.634 111 M HN 0.012 nan 8.290 nan 0.000 0.451 112 F N 4.251 124.121 119.950 -0.133 0.000 2.420 112 F HA 0.345 4.869 4.527 -0.006 0.000 0.352 112 F C -0.631 175.241 175.800 0.121 0.000 1.108 112 F CA 0.084 58.041 58.000 -0.071 0.000 1.162 112 F CB 0.640 39.581 39.000 -0.099 0.000 1.118 112 F HN 0.541 nan 8.300 nan 0.000 0.510 113 W N 6.273 127.641 121.300 0.114 0.000 2.362 113 W HA 0.342 4.998 4.660 -0.007 0.000 0.316 113 W C -1.450 175.058 176.519 -0.019 0.000 1.024 113 W CA -1.365 55.995 57.345 0.023 0.000 1.270 113 W CB 0.343 29.770 29.460 -0.055 0.000 1.273 113 W HN 0.563 nan 8.180 nan 0.000 0.424 114 H N 3.874 123.096 119.070 0.253 0.000 2.538 114 H HA 0.691 5.242 4.556 -0.008 0.000 0.353 114 H C -1.500 173.812 175.328 -0.026 0.000 1.109 114 H CA -0.524 55.562 56.048 0.062 0.000 1.192 114 H CB 1.884 31.697 29.762 0.084 0.000 1.555 114 H HN 0.031 nan 8.280 nan 0.000 0.518 115 V N 5.561 124.969 119.914 -0.843 0.000 2.407 115 V HA 0.694 4.810 4.120 -0.008 0.000 0.291 115 V C 0.702 176.410 176.094 -0.644 0.000 1.018 115 V CA 0.299 62.275 62.300 -0.541 0.000 0.842 115 V CB 0.614 32.236 31.823 -0.335 0.000 0.996 115 V HN 1.241 nan 8.190 nan 0.000 0.426 116 G N 5.086 113.588 108.800 -0.497 0.000 2.428 116 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.202 116 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.202 116 G C -0.469 174.339 174.900 -0.154 0.000 1.247 116 G CA -0.764 44.021 45.100 -0.525 0.000 1.020 116 G HN 0.654 nan 8.290 nan 0.000 0.529 117 K N -0.179 120.326 120.400 0.176 0.000 2.414 117 K HA 0.362 4.678 4.320 -0.008 0.000 0.272 117 K C 0.125 176.901 176.600 0.294 0.000 0.993 117 K CA 0.220 56.678 56.287 0.285 0.000 0.964 117 K CB 0.677 33.348 32.500 0.284 0.000 0.925 117 K HN 0.367 nan 8.250 nan 0.000 0.487 118 I N 3.062 123.732 120.570 0.166 0.000 2.287 118 I HA 0.037 4.202 4.170 -0.008 0.000 0.290 118 I C 0.805 176.957 176.117 0.057 0.000 1.069 118 I CA 0.078 61.399 61.300 0.034 0.000 1.237 118 I CB 0.704 38.663 38.000 -0.069 0.000 1.418 118 I HN 0.636 nan 8.210 nan 0.000 0.481 119 E N 4.215 124.468 120.200 0.089 0.000 2.489 119 E HA -0.006 4.340 4.350 -0.008 0.000 0.193 119 E C 0.037 176.675 176.600 0.064 0.000 1.057 119 E CA 0.126 56.581 56.400 0.091 0.000 0.866 119 E CB 0.174 29.943 29.700 0.115 0.000 0.916 119 E HN 0.682 nan 8.360 nan 0.000 0.500 120 N N -0.783 117.938 118.700 0.035 0.000 2.610 120 N HA 0.043 4.779 4.740 -0.008 0.000 0.264 120 N C 0.237 175.729 175.510 -0.029 0.000 1.348 120 N CA -0.467 52.590 53.050 0.012 0.000 0.819 120 N CB 1.196 39.701 38.487 0.031 0.000 1.521 120 N HN -0.330 nan 8.380 nan 0.000 0.497 121 E N 0.546 120.731 120.200 -0.025 0.000 2.150 121 E HA -0.034 4.311 4.350 -0.008 0.000 0.193 121 E C 1.556 178.117 176.600 -0.065 0.000 0.985 121 E CA 1.453 57.830 56.400 -0.037 0.000 0.814 121 E CB -0.481 29.207 29.700 -0.020 0.000 0.752 121 E HN 0.832 nan 8.360 nan 0.000 0.466 122 G N 1.444 110.199 108.800 -0.074 0.000 2.418 122 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 122 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 122 G C 1.623 176.419 174.900 -0.174 0.000 1.158 122 G CA 0.631 45.668 45.100 -0.105 0.000 0.771 122 G HN 0.223 nan 8.290 nan 0.000 0.545 123 L N 0.745 121.831 121.223 -0.229 0.000 2.046 123 L HA 0.108 4.443 4.340 -0.008 0.000 0.208 123 L C 2.674 179.395 176.870 -0.248 0.000 1.077 123 L CA 2.395 57.052 54.840 -0.305 0.000 0.747 123 L CB -0.604 41.260 42.059 -0.325 0.000 0.896 123 L HN 0.251 nan 8.230 nan 0.000 0.432 124 K N -1.276 119.021 120.400 -0.171 0.000 2.044 124 K HA -0.188 4.127 4.320 -0.008 0.000 0.210 124 K C 1.882 178.410 176.600 -0.120 0.000 1.049 124 K CA 2.191 58.400 56.287 -0.131 0.000 0.927 124 K CB -0.363 32.092 32.500 -0.075 0.000 0.713 124 K HN 0.396 nan 8.250 nan 0.000 0.443 125 T N 1.006 115.496 114.554 -0.107 0.000 2.759 125 T HA -0.124 4.221 4.350 -0.008 0.000 0.269 125 T C 1.782 176.415 174.700 -0.111 0.000 1.042 125 T CA 1.526 63.575 62.100 -0.085 0.000 1.140 125 T CB -0.165 68.665 68.868 -0.063 0.000 0.864 125 T HN 0.187 nan 8.240 nan 0.000 0.455 126 I N 0.689 121.150 120.570 -0.182 0.000 2.252 126 I HA -0.114 4.051 4.170 -0.008 0.000 0.245 126 I C 1.931 177.852 176.117 -0.327 0.000 1.102 126 I CA 0.822 61.959 61.300 -0.272 0.000 1.385 126 I CB -0.152 37.601 38.000 -0.411 0.000 1.064 126 I HN 0.184 nan 8.210 nan 0.000 0.414 127 L N -0.125 120.908 121.223 -0.317 0.000 2.201 127 L HA -0.146 4.190 4.340 -0.008 0.000 0.212 127 L C 2.344 179.168 176.870 -0.076 0.000 1.105 127 L CA 1.599 56.310 54.840 -0.214 0.000 0.775 127 L CB -1.189 40.755 42.059 -0.192 0.000 0.913 127 L HN 0.313 nan 8.230 nan 0.000 0.440 128 L N -0.169 121.011 121.223 -0.071 0.000 2.465 128 L HA -0.070 4.266 4.340 -0.008 0.000 0.224 128 L C 1.820 178.687 176.870 -0.005 0.000 1.145 128 L CA 0.012 54.836 54.840 -0.027 0.000 0.834 128 L CB -0.009 42.032 42.059 -0.030 0.000 0.944 128 L HN 0.348 nan 8.230 nan 0.000 0.451 129 S N -0.764 114.935 115.700 -0.003 0.000 2.633 129 S HA 0.018 4.483 4.470 -0.008 0.000 0.257 129 S C 1.125 175.756 174.600 0.052 0.000 1.265 129 S CA -0.445 57.772 58.200 0.029 0.000 0.980 129 S CB 0.686 63.916 63.200 0.049 0.000 1.017 129 S HN 0.116 nan 8.310 nan 0.000 0.577 130 K N -0.221 120.210 120.400 0.053 0.000 2.288 130 K HA 0.222 4.538 4.320 -0.008 0.000 0.201 130 K C 0.019 176.652 176.600 0.054 0.000 1.048 130 K CA 0.370 56.683 56.287 0.044 0.000 0.956 130 K CB -0.922 31.598 32.500 0.033 0.000 0.746 130 K HN 0.468 nan 8.250 nan 0.000 0.461 131 I N 2.846 123.472 120.570 0.093 0.000 2.710 131 I HA 0.001 4.167 4.170 -0.008 0.000 0.286 131 I C -2.099 174.053 176.117 0.057 0.000 1.181 131 I CA -2.044 59.298 61.300 0.071 0.000 1.430 131 I CB -0.237 37.837 38.000 0.125 0.000 1.367 131 I HN -0.016 nan 8.210 nan 0.000 0.577 132 P HA 0.132 nan 4.420 nan 0.000 0.268 132 P C -0.974 176.304 177.300 -0.037 0.000 1.208 132 P CA -0.124 62.935 63.100 -0.068 0.000 0.777 132 P CB 0.562 32.151 31.700 -0.186 0.000 0.875 133 S N 1.088 116.802 115.700 0.023 0.000 2.579 133 S HA 0.665 5.130 4.470 -0.008 0.000 0.272 133 S C -1.523 173.183 174.600 0.176 0.000 1.141 133 S CA -0.830 57.446 58.200 0.125 0.000 0.843 133 S CB 1.254 64.575 63.200 0.201 0.000 1.122 133 S HN 0.382 nan 8.310 nan 0.000 0.468 134 F N 2.092 122.043 119.950 0.002 0.000 2.646 134 F HA 0.550 5.074 4.527 -0.005 0.000 0.364 134 F C -1.575 174.311 175.800 0.144 0.000 1.137 134 F CA -1.055 56.919 58.000 -0.045 0.000 1.085 134 F CB 0.515 39.279 39.000 -0.393 0.000 1.331 134 F HN 0.501 nan 8.300 nan 0.000 0.472 135 L N 5.254 126.635 121.223 0.264 0.000 2.305 135 L HA 0.330 4.665 4.340 -0.008 0.000 0.284 135 L C -1.353 175.725 176.870 0.346 0.000 1.013 135 L CA -0.732 54.264 54.840 0.262 0.000 0.819 135 L CB 1.098 43.277 42.059 0.201 0.000 1.227 135 L HN 0.533 nan 8.230 nan 0.000 0.417 136 W N 5.954 127.199 121.300 -0.092 0.000 2.322 136 W HA 0.622 5.277 4.660 -0.009 0.000 0.321 136 W C -0.585 175.803 176.519 -0.219 0.000 0.991 136 W CA -0.766 56.491 57.345 -0.146 0.000 1.448 136 W CB 0.443 29.828 29.460 -0.126 0.000 1.239 136 W HN 0.251 nan 8.180 nan 0.000 0.399 137 L N 1.730 122.949 121.223 -0.008 0.000 2.301 137 L HA 0.514 4.849 4.340 -0.008 0.000 0.264 137 L C 0.574 177.340 176.870 -0.173 0.000 1.016 137 L CA -1.064 53.688 54.840 -0.147 0.000 0.821 137 L CB 1.424 43.496 42.059 0.022 0.000 1.346 137 L HN 0.011 nan 8.230 nan 0.000 0.429 138 F N -0.292 119.703 119.950 0.074 0.000 2.743 138 F HA 0.106 4.629 4.527 -0.007 0.000 0.297 138 F C 0.759 176.585 175.800 0.042 0.000 1.131 138 F CA -0.300 57.721 58.000 0.035 0.000 1.426 138 F CB 0.047 39.050 39.000 0.005 0.000 1.116 138 F HN 0.458 nan 8.300 nan 0.000 0.583 139 E N -0.895 119.418 120.200 0.189 0.000 2.372 139 E HA 0.225 4.570 4.350 -0.008 0.000 0.279 139 E C -1.107 175.549 176.600 0.093 0.000 0.946 139 E CA -0.945 55.532 56.400 0.129 0.000 0.769 139 E CB 1.522 31.294 29.700 0.119 0.000 1.230 139 E HN 0.077 nan 8.360 nan 0.000 0.442 140 E N 1.520 121.768 120.200 0.078 0.000 2.414 140 E HA 0.001 4.347 4.350 -0.008 0.000 0.263 140 E C -0.088 176.547 176.600 0.058 0.000 1.000 140 E CA -0.093 56.347 56.400 0.066 0.000 0.914 140 E CB 0.803 30.538 29.700 0.059 0.000 0.948 140 E HN 0.583 nan 8.360 nan 0.000 0.444 141 L N 5.174 126.429 121.223 0.053 0.000 2.286 141 L HA 0.225 4.560 4.340 -0.008 0.000 0.203 141 L C 1.135 178.025 176.870 0.033 0.000 1.068 141 L CA 1.346 56.210 54.840 0.040 0.000 0.811 141 L CB -0.037 42.042 42.059 0.033 0.000 0.989 141 L HN 0.602 nan 8.230 nan 0.000 0.467 142 K N -1.914 118.509 120.400 0.038 0.000 2.387 142 K HA 0.208 4.523 4.320 -0.008 0.000 0.311 142 K C -0.380 176.242 176.600 0.037 0.000 1.263 142 K CA -0.444 55.863 56.287 0.033 0.000 0.836 142 K CB 0.336 32.856 32.500 0.033 0.000 3.405 142 K HN -0.118 nan 8.250 nan 0.000 1.155 143 E N 1.812 122.038 120.200 0.042 0.000 2.869 143 E HA 0.111 4.456 4.350 -0.008 0.000 0.258 143 E C -0.716 175.915 176.600 0.051 0.000 1.354 143 E CA -0.211 56.214 56.400 0.042 0.000 1.065 143 E CB -0.001 29.724 29.700 0.042 0.000 1.215 143 E HN 0.306 nan 8.360 nan 0.000 0.659 144 D N 0.442 120.872 120.400 0.049 0.000 2.533 144 D HA 0.015 4.651 4.640 -0.008 0.000 0.236 144 D C 0.111 176.459 176.300 0.080 0.000 1.137 144 D CA 0.292 54.326 54.000 0.056 0.000 0.867 144 D CB -0.035 40.793 40.800 0.046 0.000 1.170 144 D HN 0.420 nan 8.370 nan 0.000 0.474 145 C N 1.500 120.849 119.300 0.081 0.000 2.913 145 C HA 0.721 5.177 4.460 -0.008 0.000 0.322 145 C C -0.523 174.511 174.990 0.074 0.000 1.292 145 C CA -1.216 57.861 59.018 0.099 0.000 1.649 145 C CB 0.837 28.635 27.740 0.096 0.000 2.139 145 C HN 0.495 nan 8.230 nan 0.000 0.475 146 L N 1.976 123.220 121.223 0.036 0.000 2.281 146 L HA 0.566 4.901 4.340 -0.008 0.000 0.285 146 L C -0.430 176.420 176.870 -0.033 0.000 1.074 146 L CA -0.664 54.137 54.840 -0.064 0.000 0.817 146 L CB -0.108 41.718 42.059 -0.388 0.000 1.168 146 L HN 0.762 nan 8.230 nan 0.000 0.434 147 L N 6.499 127.736 121.223 0.023 0.000 2.289 147 L HA 0.476 4.811 4.340 -0.008 0.000 0.285 147 L C -0.465 176.447 176.870 0.070 0.000 1.049 147 L CA -0.334 54.543 54.840 0.060 0.000 0.804 147 L CB 1.215 43.327 42.059 0.089 0.000 1.195 147 L HN 0.588 nan 8.230 nan 0.000 0.428 148 L N 3.395 124.680 121.223 0.104 0.000 2.323 148 L HA 0.530 4.865 4.340 -0.008 0.000 0.265 148 L C -0.495 176.541 176.870 0.276 0.000 1.012 148 L CA -0.966 53.965 54.840 0.151 0.000 0.820 148 L CB 1.919 44.074 42.059 0.161 0.000 1.334 148 L HN 0.441 nan 8.230 nan 0.000 0.427 149 K N 1.000 121.486 120.400 0.142 0.000 2.253 149 K HA 0.153 4.468 4.320 -0.008 0.000 0.277 149 K C 0.489 177.002 176.600 -0.144 0.000 1.053 149 K CA -0.312 56.001 56.287 0.043 0.000 0.892 149 K CB 1.986 34.483 32.500 -0.003 0.000 1.102 149 K HN 0.557 nan 8.250 nan 0.000 0.469 150 E N 2.030 121.917 120.200 -0.522 0.000 2.085 150 E HA -0.226 4.120 4.350 -0.008 0.000 0.194 150 E C 0.259 176.349 176.600 -0.850 0.000 0.994 150 E CA 1.631 57.254 56.400 -1.295 0.000 0.801 150 E CB 0.138 28.881 29.700 -1.594 0.000 0.743 150 E HN 0.608 nan 8.360 nan 0.000 0.453 151 H N -0.504 118.417 119.070 -0.248 0.000 2.505 151 H HA 0.140 4.691 4.556 -0.007 0.000 0.286 151 H C -0.643 174.639 175.328 -0.077 0.000 1.072 151 H CA -0.149 55.813 56.048 -0.143 0.000 1.141 151 H CB 0.282 29.977 29.762 -0.112 0.000 1.550 151 H HN 0.025 nan 8.280 nan 0.000 0.547 152 D N 1.077 121.464 120.400 -0.022 0.000 2.412 152 D HA -0.075 4.560 4.640 -0.008 0.000 0.257 152 D C 1.346 177.663 176.300 0.029 0.000 1.217 152 D CA 0.260 54.260 54.000 0.000 0.000 0.897 152 D CB 0.961 41.721 40.800 -0.067 0.000 1.132 152 D HN 0.343 nan 8.370 nan 0.000 0.493 153 S N 3.466 119.221 115.700 0.093 0.000 2.469 153 S HA -0.138 4.328 4.470 -0.008 0.000 0.238 153 S C 1.767 176.460 174.600 0.154 0.000 0.998 153 S CA 0.490 58.762 58.200 0.120 0.000 0.957 153 S CB -0.242 63.045 63.200 0.146 0.000 0.764 153 S HN 0.614 nan 8.310 nan 0.000 0.514 154 L N 0.549 121.852 121.223 0.132 0.000 2.628 154 L HA 0.320 4.656 4.340 -0.008 0.000 0.229 154 L C 1.954 178.856 176.870 0.053 0.000 1.137 154 L CA -0.128 54.812 54.840 0.167 0.000 0.909 154 L CB -0.304 41.746 42.059 -0.016 0.000 1.137 154 L HN 0.243 nan 8.230 nan 0.000 0.470 155 L N 0.571 121.778 121.223 -0.026 0.000 2.021 155 L HA -0.281 4.054 4.340 -0.008 0.000 0.215 155 L C 1.980 178.828 176.870 -0.038 0.000 1.074 155 L CA 2.079 56.881 54.840 -0.063 0.000 0.760 155 L CB -0.436 41.614 42.059 -0.015 0.000 0.889 155 L HN 0.253 nan 8.230 nan 0.000 0.433 156 D N -1.433 118.945 120.400 -0.037 0.000 2.123 156 D HA -0.230 4.405 4.640 -0.008 0.000 0.196 156 D C 2.114 178.369 176.300 -0.074 0.000 0.992 156 D CA 1.861 55.838 54.000 -0.038 0.000 0.833 156 D CB -0.411 40.236 40.800 -0.255 0.000 0.954 156 D HN 0.480 nan 8.370 nan 0.000 0.455 157 Y N 1.299 121.587 120.300 -0.020 0.000 2.181 157 Y HA -0.088 4.457 4.550 -0.008 0.000 0.288 157 Y C 2.379 178.294 175.900 0.024 0.000 1.146 157 Y CA 0.915 59.016 58.100 0.002 0.000 1.164 157 Y CB -0.255 38.191 38.460 -0.022 0.000 0.982 157 Y HN -0.074 nan 8.280 nan 0.000 0.515 158 K N 0.105 120.556 120.400 0.086 0.000 2.097 158 K HA -0.144 4.171 4.320 -0.008 0.000 0.206 158 K C 1.973 178.641 176.600 0.114 0.000 1.049 158 K CA 1.306 57.606 56.287 0.023 0.000 0.933 158 K CB -0.423 31.792 32.500 -0.474 0.000 0.717 158 K HN 0.311 nan 8.250 nan 0.000 0.442 159 L N 0.975 122.183 121.223 -0.025 0.000 2.012 159 L HA -0.220 4.116 4.340 -0.008 0.000 0.210 159 L C 2.370 179.338 176.870 0.164 0.000 1.073 159 L CA 1.230 55.964 54.840 -0.175 0.000 0.748 159 L CB -0.555 40.966 42.059 -0.896 0.000 0.891 159 L HN 0.184 nan 8.230 nan 0.000 0.431 160 L N -0.667 120.669 121.223 0.189 0.000 2.042 160 L HA -0.281 4.055 4.340 -0.008 0.000 0.210 160 L C 2.713 179.888 176.870 0.509 0.000 1.076 160 L CA 1.495 56.556 54.840 0.369 0.000 0.749 160 L CB -0.591 41.594 42.059 0.210 0.000 0.893 160 L HN 0.423 nan 8.230 nan 0.000 0.432 161 Q N 0.360 120.399 119.800 0.397 0.000 2.079 161 Q HA -0.186 4.150 4.340 -0.008 0.000 0.200 161 Q C 2.397 178.616 176.000 0.365 0.000 0.974 161 Q CA 1.318 57.341 55.803 0.366 0.000 0.840 161 Q CB 0.021 28.980 28.738 0.369 0.000 0.898 161 Q HN 0.506 nan 8.270 nan 0.000 0.430 162 L N -0.251 121.202 121.223 0.384 0.000 2.093 162 L HA -0.148 4.188 4.340 -0.008 0.000 0.208 162 L C 2.310 179.568 176.870 0.647 0.000 1.085 162 L CA 0.918 55.939 54.840 0.302 0.000 0.755 162 L CB -0.459 41.565 42.059 -0.059 0.000 0.904 162 L HN 0.280 nan 8.230 nan 0.000 0.435 163 F N 1.116 121.569 119.950 0.837 0.000 2.102 163 F HA -0.241 4.281 4.527 -0.007 0.000 0.298 163 F C 2.437 178.651 175.800 0.690 0.000 1.105 163 F CA 1.685 60.240 58.000 0.926 0.000 1.239 163 F CB -0.103 39.460 39.000 0.938 0.000 0.991 163 F HN -0.143 nan 8.300 nan 0.000 0.474 164 K N -0.179 120.579 120.400 0.597 0.000 2.147 164 K HA -0.164 4.151 4.320 -0.008 0.000 0.205 164 K C 1.923 178.638 176.600 0.193 0.000 1.049 164 K CA 1.393 57.904 56.287 0.372 0.000 0.936 164 K CB -0.475 32.265 32.500 0.400 0.000 0.722 164 K HN 0.283 nan 8.250 nan 0.000 0.446 165 L N 0.624 121.979 121.223 0.221 0.000 2.017 165 L HA -0.138 4.197 4.340 -0.008 0.000 0.208 165 L C 2.014 178.969 176.870 0.140 0.000 1.073 165 L CA 1.537 56.467 54.840 0.149 0.000 0.745 165 L CB -0.619 41.516 42.059 0.126 0.000 0.894 165 L HN 0.097 nan 8.230 nan 0.000 0.432 166 F N 0.677 120.681 119.950 0.090 0.000 2.095 166 F HA -0.258 4.264 4.527 -0.008 0.000 0.298 166 F C 2.506 178.268 175.800 -0.064 0.000 1.104 166 F CA 2.261 60.294 58.000 0.055 0.000 1.232 166 F CB -0.416 38.705 39.000 0.200 0.000 0.987 166 F HN 0.327 nan 8.300 nan 0.000 0.475 167 E N 0.005 120.031 120.200 -0.290 0.000 2.077 167 E HA -0.237 4.108 4.350 -0.008 0.000 0.193 167 E C 2.142 178.683 176.600 -0.098 0.000 0.989 167 E CA 1.363 57.605 56.400 -0.264 0.000 0.800 167 E CB -0.279 29.308 29.700 -0.188 0.000 0.746 167 E HN 0.474 nan 8.360 nan 0.000 0.452 168 N N 0.028 118.694 118.700 -0.057 0.000 2.120 168 N HA -0.175 4.561 4.740 -0.008 0.000 0.188 168 N C 1.779 177.254 175.510 -0.057 0.000 1.024 168 N CA 1.142 54.185 53.050 -0.011 0.000 0.852 168 N CB -0.129 38.369 38.487 0.019 0.000 1.003 168 N HN 0.173 nan 8.380 nan 0.000 0.424 169 A N 1.586 124.330 122.820 -0.126 0.000 1.877 169 A HA -0.128 4.188 4.320 -0.008 0.000 0.216 169 A C 2.246 179.672 177.584 -0.263 0.000 1.186 169 A CA 0.974 52.915 52.037 -0.160 0.000 0.620 169 A CB -0.835 18.079 19.000 -0.142 0.000 0.822 169 A HN 0.243 nan 8.150 nan 0.000 0.443 170 L N -1.370 119.577 121.223 -0.460 0.000 1.990 170 L HA -0.135 4.200 4.340 -0.008 0.000 0.213 170 L C 2.177 178.747 176.870 -0.500 0.000 1.072 170 L CA 2.173 56.681 54.840 -0.553 0.000 0.755 170 L CB -0.833 40.753 42.059 -0.789 0.000 0.889 170 L HN 0.348 nan 8.230 nan 0.000 0.432 171 F N -0.810 118.907 119.950 -0.388 0.000 2.367 171 F HA -0.066 4.458 4.527 -0.005 0.000 0.298 171 F C 2.563 178.136 175.800 -0.378 0.000 1.094 171 F CA 1.186 58.881 58.000 -0.507 0.000 1.409 171 F CB -0.682 38.006 39.000 -0.520 0.000 1.064 171 F HN 0.025 nan 8.300 nan 0.000 0.528 172 S N -0.054 115.608 115.700 -0.063 0.000 2.370 172 S HA -0.206 4.259 4.470 -0.008 0.000 0.226 172 S C 2.408 176.973 174.600 -0.058 0.000 1.033 172 S CA 1.550 59.735 58.200 -0.025 0.000 1.011 172 S CB -0.651 62.535 63.200 -0.022 0.000 0.852 172 S HN 0.366 nan 8.310 nan 0.000 0.457 173 V N 1.002 120.836 119.914 -0.133 0.000 2.488 173 V HA 0.034 4.149 4.120 -0.008 0.000 0.246 173 V C 1.795 177.812 176.094 -0.128 0.000 1.046 173 V CA 1.268 63.495 62.300 -0.121 0.000 1.053 173 V CB -0.609 31.136 31.823 -0.131 0.000 0.679 173 V HN 0.474 nan 8.190 nan 0.000 0.458 174 L N -0.688 120.386 121.223 -0.248 0.000 2.083 174 L HA -0.105 4.230 4.340 -0.008 0.000 0.209 174 L C 1.966 178.864 176.870 0.046 0.000 1.083 174 L CA 1.558 56.258 54.840 -0.232 0.000 0.752 174 L CB -0.530 41.197 42.059 -0.554 0.000 0.899 174 L HN 0.388 nan 8.230 nan 0.000 0.433 175 Y N 0.991 121.287 120.300 -0.008 0.000 2.596 175 Y HA 0.085 4.629 4.550 -0.009 0.000 0.316 175 Y C 0.655 176.559 175.900 0.006 0.000 1.156 175 Y CA -1.446 56.669 58.100 0.026 0.000 1.300 175 Y CB -1.851 36.654 38.460 0.075 0.000 1.130 175 Y HN 0.404 nan 8.280 nan 0.000 0.518 176 N N -0.536 118.238 118.700 0.122 0.000 2.702 176 N HA -0.327 4.408 4.740 -0.008 0.000 0.255 176 N C 0.609 176.151 175.510 0.053 0.000 0.983 176 N CA 1.171 54.255 53.050 0.057 0.000 0.768 176 N CB -1.277 37.235 38.487 0.041 0.000 0.918 176 N HN 0.428 nan 8.380 nan 0.000 0.540 177 K N -1.020 119.415 120.400 0.057 0.000 2.308 177 K HA 0.324 4.640 4.320 -0.008 0.000 0.197 177 K C -0.262 176.349 176.600 0.017 0.000 1.049 177 K CA 0.524 56.838 56.287 0.045 0.000 0.991 177 K CB 0.846 33.384 32.500 0.065 0.000 0.836 177 K HN 0.205 nan 8.250 nan 0.000 0.500 178 V N 0.279 120.194 119.914 0.002 0.000 2.841 178 V HA 0.322 4.437 4.120 -0.008 0.000 0.310 178 V C -0.995 175.083 176.094 -0.026 0.000 1.090 178 V CA -0.941 61.350 62.300 -0.015 0.000 0.930 178 V CB 1.830 33.638 31.823 -0.026 0.000 1.014 178 V HN 0.173 nan 8.190 nan 0.000 0.425 179 T N 4.785 119.323 114.554 -0.027 0.000 2.823 179 T HA 0.694 5.040 4.350 -0.008 0.000 0.279 179 T C -0.276 174.400 174.700 -0.040 0.000 0.998 179 T CA -0.315 61.766 62.100 -0.033 0.000 0.994 179 T CB 0.680 69.533 68.868 -0.025 0.000 0.960 179 T HN 0.437 nan 8.240 nan 0.000 0.448 180 L N 0.000 121.194 121.223 -0.048 0.000 2.949 180 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 180 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 180 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502