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 3e47_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 0.000 176.361 176.300 0.102 0.000 1.140 -1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 -1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 I N 1.147 121.613 120.570 -0.173 0.000 2.428 2 I HA 0.366 4.536 4.170 0.000 0.000 0.289 2 I C 0.164 176.185 176.117 -0.160 0.000 1.019 2 I CA -0.422 60.731 61.300 -0.246 0.000 1.351 2 I CB 0.355 37.999 38.000 -0.593 0.000 1.412 2 I HN 0.312 nan 8.210 nan 0.000 0.513 3 I N 7.753 128.271 120.570 -0.086 0.000 2.540 3 I HA 0.362 4.532 4.170 0.000 0.000 0.280 3 I C -0.418 175.679 176.117 -0.033 0.000 1.083 3 I CA -0.191 61.084 61.300 -0.042 0.000 1.080 3 I CB 1.433 39.469 38.000 0.060 0.000 1.205 3 I HN 0.335 nan 8.210 nan 0.000 0.459 4 L N 4.357 125.546 121.223 -0.057 0.000 2.319 4 L HA 0.956 5.296 4.340 0.000 0.000 0.267 4 L C 0.289 177.153 176.870 -0.011 0.000 1.011 4 L CA -0.648 54.179 54.840 -0.023 0.000 0.818 4 L CB 2.616 44.655 42.059 -0.033 0.000 1.316 4 L HN 0.630 nan 8.230 nan 0.000 0.432 5 G N 1.643 110.460 108.800 0.028 0.000 2.753 5 G HA2 0.636 4.596 3.960 0.000 0.000 0.297 5 G HA3 0.636 4.596 3.960 0.000 0.000 0.297 5 G C -2.169 172.769 174.900 0.064 0.000 1.430 5 G CA -0.293 44.823 45.100 0.026 0.000 1.040 5 G HN 0.488 nan 8.290 nan 0.000 0.530 6 I N 0.958 121.567 120.570 0.065 0.000 2.571 6 I HA 0.643 4.813 4.170 0.000 0.000 0.289 6 I C -0.360 175.822 176.117 0.108 0.000 1.115 6 I CA -1.062 60.304 61.300 0.110 0.000 1.045 6 I CB 1.856 39.941 38.000 0.142 0.000 1.238 6 I HN 0.499 nan 8.210 nan 0.000 0.424 7 R N 7.663 128.230 120.500 0.113 0.000 2.198 7 R HA 0.591 4.931 4.340 0.000 0.000 0.339 7 R C -0.522 175.921 176.300 0.239 0.000 1.020 7 R CA -0.526 55.643 56.100 0.115 0.000 0.864 7 R CB 0.841 31.157 30.300 0.027 0.000 1.105 7 R HN 0.638 nan 8.270 nan 0.000 0.463 8 V N 1.764 121.788 119.914 0.183 0.000 5.209 8 V HA 0.347 4.467 4.120 0.000 0.000 0.273 8 V C 0.007 176.165 176.094 0.108 0.000 1.376 8 V CA -0.623 61.772 62.300 0.158 0.000 0.689 8 V CB -0.012 31.876 31.823 0.107 0.000 1.297 8 V HN 0.708 nan 8.190 nan 0.000 0.391 9 Q N 0.123 119.964 119.800 0.067 0.000 2.296 9 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 9 Q C 0.660 176.718 176.000 0.096 0.000 1.026 9 Q CA 0.659 56.497 55.803 0.058 0.000 0.912 9 Q CB 0.337 29.094 28.738 0.032 0.000 1.198 9 Q HN 0.684 nan 8.270 nan 0.000 0.407 10 K N 1.259 121.611 120.400 -0.080 0.000 6.552 10 K HA -0.361 3.959 4.320 0.000 0.000 0.431 10 K C 0.198 176.732 176.600 -0.111 0.000 0.629 10 K CA 2.372 58.609 56.287 -0.083 0.000 1.394 10 K CB -1.663 30.780 32.500 -0.094 0.000 0.877 10 K HN 0.828 nan 8.250 nan 0.000 0.885 11 S N 0.119 115.931 115.700 0.187 0.000 2.745 11 S HA 0.644 5.114 4.470 0.000 0.000 0.292 11 S C -0.233 174.446 174.600 0.131 0.000 1.133 11 S CA -1.050 57.253 58.200 0.171 0.000 0.998 11 S CB 2.315 65.568 63.200 0.088 0.000 1.087 11 S HN 0.142 nan 8.310 nan 0.000 0.551 12 V N 1.512 121.492 119.914 0.110 0.000 2.604 12 V HA 0.501 4.621 4.120 0.000 0.000 0.305 12 V C -0.613 175.514 176.094 0.056 0.000 1.043 12 V CA -0.768 61.578 62.300 0.076 0.000 0.888 12 V CB 1.448 33.308 31.823 0.061 0.000 0.995 12 V HN 0.796 nan 8.190 nan 0.000 0.429 13 I N 5.290 125.889 120.570 0.048 0.000 2.404 13 I HA 0.514 4.684 4.170 0.000 0.000 0.293 13 I C -0.688 175.429 176.117 0.001 0.000 0.992 13 I CA -0.452 60.863 61.300 0.025 0.000 1.149 13 I CB 1.803 39.823 38.000 0.034 0.000 1.315 13 I HN 0.371 nan 8.210 nan 0.000 0.446 14 L N 5.385 126.591 121.223 -0.029 0.000 2.343 14 L HA 0.622 4.962 4.340 0.000 0.000 0.278 14 L C -0.042 176.766 176.870 -0.104 0.000 0.996 14 L CA -0.569 54.241 54.840 -0.050 0.000 0.831 14 L CB 1.950 43.986 42.059 -0.040 0.000 1.232 14 L HN 0.691 nan 8.230 nan 0.000 0.413 15 A N 2.596 125.342 122.820 -0.125 0.000 2.288 15 A HA 0.832 5.152 4.320 0.000 0.000 0.320 15 A C -0.420 177.062 177.584 -0.170 0.000 1.217 15 A CA -0.370 51.552 52.037 -0.192 0.000 0.840 15 A CB 1.066 19.929 19.000 -0.228 0.000 1.179 15 A HN 0.600 nan 8.150 nan 0.000 0.504 16 S N 1.186 116.779 115.700 -0.178 0.000 2.614 16 S HA 0.530 5.000 4.470 0.000 0.000 0.288 16 S C 0.132 174.642 174.600 -0.150 0.000 1.137 16 S CA -0.449 57.649 58.200 -0.170 0.000 0.992 16 S CB 1.558 64.652 63.200 -0.177 0.000 1.026 16 S HN 1.303 nan 8.310 nan 0.000 0.486 17 S N 2.456 118.050 115.700 -0.176 0.000 2.560 17 S HA 0.157 4.627 4.470 0.000 0.000 0.276 17 S C 0.464 175.070 174.600 0.010 0.000 1.350 17 S CA -0.140 58.011 58.200 -0.081 0.000 1.024 17 S CB 0.326 63.442 63.200 -0.140 0.000 0.864 17 S HN 0.747 nan 8.310 nan 0.000 0.536 18 K N 0.459 120.916 120.400 0.096 0.000 2.358 18 K HA 0.305 4.625 4.320 0.000 0.000 0.200 18 K C 0.575 177.221 176.600 0.076 0.000 1.030 18 K CA 0.210 56.537 56.287 0.066 0.000 1.097 18 K CB 0.464 33.004 32.500 0.067 0.000 0.862 18 K HN 0.709 nan 8.250 nan 0.000 0.534 19 A N 1.423 124.309 122.820 0.109 0.000 2.371 19 A HA 0.416 4.736 4.320 0.000 0.000 0.257 19 A C -0.199 177.429 177.584 0.075 0.000 1.089 19 A CA -0.186 51.907 52.037 0.093 0.000 0.794 19 A CB 0.684 19.756 19.000 0.119 0.000 1.029 19 A HN -0.000 nan 8.150 nan 0.000 0.488 20 V N 2.918 122.869 119.914 0.061 0.000 2.445 20 V HA 0.315 4.435 4.120 0.000 0.000 0.283 20 V C -0.244 175.878 176.094 0.048 0.000 1.014 20 V CA -0.377 61.958 62.300 0.057 0.000 0.852 20 V CB 1.488 33.344 31.823 0.055 0.000 1.021 20 V HN 0.977 nan 8.190 nan 0.000 0.435 21 T N 5.140 119.723 114.554 0.048 0.000 2.829 21 T HA 0.587 4.937 4.350 0.000 0.000 0.282 21 T C -0.107 174.614 174.700 0.034 0.000 0.990 21 T CA -0.733 61.390 62.100 0.038 0.000 1.028 21 T CB 1.341 70.232 68.868 0.038 0.000 0.951 21 T HN 0.338 nan 8.240 nan 0.000 0.460 22 R N 2.236 122.752 120.500 0.027 0.000 2.487 22 R HA 0.517 4.857 4.340 0.000 0.000 0.288 22 R C 0.918 177.230 176.300 0.019 0.000 1.394 22 R CA -0.003 56.112 56.100 0.024 0.000 1.155 22 R CB 0.688 31.002 30.300 0.024 0.000 1.156 22 R HN 1.075 nan 8.270 nan 0.000 0.553 23 G N 2.505 111.316 108.800 0.017 0.000 2.609 23 G HA2 -0.386 3.574 3.960 0.000 0.000 0.288 23 G HA3 -0.386 3.574 3.960 0.000 0.000 0.288 23 G C 0.810 175.717 174.900 0.012 0.000 1.211 23 G CA 0.354 45.462 45.100 0.013 0.000 0.963 23 G HN 0.506 nan 8.290 nan 0.000 0.541 24 I N 1.306 121.881 120.570 0.009 0.000 2.852 24 I HA 0.333 4.503 4.170 0.000 0.000 0.264 24 I C 1.161 177.282 176.117 0.007 0.000 1.179 24 I CA 1.607 62.911 61.300 0.007 0.000 1.480 24 I CB 0.047 38.050 38.000 0.005 0.000 1.111 24 I HN 0.374 nan 8.210 nan 0.000 0.441 25 S N -0.863 114.842 115.700 0.010 0.000 2.726 25 S HA 0.507 4.977 4.470 0.000 0.000 0.308 25 S C -0.623 173.986 174.600 0.014 0.000 1.115 25 S CA -0.593 57.612 58.200 0.010 0.000 0.965 25 S CB 2.369 65.575 63.200 0.009 0.000 1.145 25 S HN -0.154 nan 8.310 nan 0.000 0.532 26 V N 3.084 123.006 119.914 0.014 0.000 2.277 26 V HA 0.228 4.348 4.120 0.000 0.000 0.269 26 V C 1.029 177.135 176.094 0.021 0.000 1.036 26 V CA -0.128 62.184 62.300 0.020 0.000 0.821 26 V CB 0.223 32.056 31.823 0.017 0.000 1.052 26 V HN 0.777 nan 8.190 nan 0.000 0.462 27 L N 2.463 123.700 121.223 0.024 0.000 2.127 27 L HA -0.016 4.325 4.340 0.000 0.000 0.211 27 L C 1.219 178.105 176.870 0.026 0.000 1.089 27 L CA 1.632 56.486 54.840 0.024 0.000 0.757 27 L CB -0.057 42.019 42.059 0.027 0.000 0.899 27 L HN 0.513 nan 8.230 nan 0.000 0.434 28 K N -0.687 119.732 120.400 0.031 0.000 2.527 28 K HA 0.139 4.459 4.320 0.000 0.000 0.260 28 K C -1.203 175.418 176.600 0.036 0.000 0.937 28 K CA -0.395 55.911 56.287 0.032 0.000 0.826 28 K CB 1.737 34.259 32.500 0.036 0.000 1.359 28 K HN -0.125 nan 8.250 nan 0.000 0.434 29 D N -0.114 120.306 120.400 0.033 0.000 2.513 29 D HA 0.023 4.663 4.640 0.000 0.000 0.222 29 D C 0.061 176.385 176.300 0.039 0.000 1.210 29 D CA -0.140 53.882 54.000 0.037 0.000 0.825 29 D CB 0.522 41.338 40.800 0.026 0.000 1.037 29 D HN 0.297 nan 8.370 nan 0.000 0.506 30 S N -0.963 114.759 115.700 0.036 0.000 2.902 30 S HA 0.187 4.657 4.470 0.000 0.000 0.250 30 S C -0.374 174.244 174.600 0.030 0.000 1.046 30 S CA -0.791 57.429 58.200 0.033 0.000 1.069 30 S CB 0.040 63.257 63.200 0.028 0.000 0.967 30 S HN -0.048 nan 8.310 nan 0.000 0.530 31 D N 2.402 122.823 120.400 0.034 0.000 2.390 31 D HA 0.279 4.919 4.640 0.000 0.000 0.249 31 D C -0.754 175.552 176.300 0.009 0.000 1.144 31 D CA 0.426 54.446 54.000 0.033 0.000 0.880 31 D CB 0.893 41.720 40.800 0.045 0.000 1.182 31 D HN 0.196 nan 8.370 nan 0.000 0.451 32 D N 2.947 123.352 120.400 0.009 0.000 2.467 32 D HA 0.109 4.749 4.640 0.000 0.000 0.220 32 D C -0.438 175.816 176.300 -0.076 0.000 1.103 32 D CA -0.433 53.550 54.000 -0.029 0.000 0.886 32 D CB 0.351 41.148 40.800 -0.005 0.000 1.025 32 D HN 0.250 nan 8.370 nan 0.000 0.514 33 K N 2.224 122.502 120.400 -0.203 0.000 3.216 33 K HA 0.141 4.461 4.320 0.000 0.000 0.277 33 K C 0.124 176.138 176.600 -0.976 0.000 1.246 33 K CA -0.024 55.931 56.287 -0.553 0.000 1.227 33 K CB 0.251 32.481 32.500 -0.450 0.000 1.487 33 K HN 0.208 nan 8.250 nan 0.000 0.341 34 T N -0.475 113.779 114.554 -0.500 0.000 2.853 34 T HA 0.448 4.798 4.350 0.000 0.000 0.311 34 T C -1.640 173.126 174.700 0.111 0.000 1.307 34 T CA -0.957 60.993 62.100 -0.250 0.000 1.019 34 T CB 1.163 69.937 68.868 -0.156 0.000 1.264 34 T HN 0.077 nan 8.240 nan 0.000 0.497 35 R N 2.047 122.660 120.500 0.187 0.000 2.725 35 R HA 0.386 4.727 4.340 0.000 0.000 0.277 35 R C -1.044 175.307 176.300 0.085 0.000 0.987 35 R CA -0.774 55.423 56.100 0.161 0.000 0.901 35 R CB 1.885 32.301 30.300 0.193 0.000 1.207 35 R HN 0.745 nan 8.270 nan 0.000 0.463 36 Q N 3.062 122.891 119.800 0.047 0.000 2.360 36 Q HA 0.253 4.593 4.340 0.000 0.000 0.254 36 Q C 0.578 176.584 176.000 0.012 0.000 0.975 36 Q CA -0.151 55.666 55.803 0.022 0.000 0.912 36 Q CB 0.940 29.679 28.738 0.002 0.000 1.212 36 Q HN 0.585 nan 8.270 nan 0.000 0.452 37 L N 1.726 122.955 121.223 0.011 0.000 2.131 37 L HA 0.030 4.370 4.340 0.000 0.000 0.206 37 L C 0.850 177.707 176.870 -0.020 0.000 1.087 37 L CA 0.518 55.349 54.840 -0.015 0.000 0.767 37 L CB -0.184 41.864 42.059 -0.017 0.000 0.917 37 L HN 0.571 nan 8.230 nan 0.000 0.441 38 S N -3.062 112.637 115.700 -0.003 0.000 2.656 38 S HA 0.366 4.836 4.470 0.000 0.000 0.273 38 S C -2.341 172.259 174.600 -0.000 0.000 1.168 38 S CA -1.058 57.145 58.200 0.006 0.000 0.817 38 S CB 1.429 64.641 63.200 0.020 0.000 1.146 38 S HN -0.242 nan 8.310 nan 0.000 0.475 39 P HA -0.114 nan 4.420 nan 0.000 0.220 39 P C 0.158 177.252 177.300 -0.343 0.000 1.144 39 P CA 1.645 64.662 63.100 -0.139 0.000 0.800 39 P CB -0.309 31.329 31.700 -0.103 0.000 0.772 40 H N -2.586 116.491 119.070 0.011 0.000 2.916 40 H HA 0.299 4.855 4.556 0.000 0.000 0.262 40 H C -0.245 175.116 175.328 0.055 0.000 1.178 40 H CA 0.015 56.088 56.048 0.042 0.000 1.090 40 H CB 0.408 30.212 29.762 0.070 0.000 1.657 40 H HN -0.070 nan 8.280 nan 0.000 0.601 41 T N 1.542 116.160 114.554 0.106 0.000 2.840 41 T HA 0.433 4.783 4.350 0.000 0.000 0.287 41 T C -1.136 173.600 174.700 0.059 0.000 0.991 41 T CA -0.545 61.608 62.100 0.089 0.000 0.964 41 T CB 1.774 70.685 68.868 0.070 0.000 0.954 41 T HN 0.001 nan 8.240 nan 0.000 0.438 42 L N 3.612 124.875 121.223 0.068 0.000 2.365 42 L HA 0.790 5.130 4.340 0.000 0.000 0.273 42 L C -0.959 175.958 176.870 0.079 0.000 1.000 42 L CA -0.759 54.114 54.840 0.057 0.000 0.819 42 L CB 1.813 43.893 42.059 0.035 0.000 1.284 42 L HN 0.732 nan 8.230 nan 0.000 0.418 43 M N 3.991 123.647 119.600 0.094 0.000 2.197 43 M HA 0.535 5.015 4.480 0.000 0.000 0.301 43 M C -0.940 175.440 176.300 0.132 0.000 0.987 43 M CA -0.363 55.021 55.300 0.139 0.000 0.921 43 M CB 1.710 34.419 32.600 0.181 0.000 1.569 43 M HN 0.792 nan 8.290 nan 0.000 0.431 44 S N 3.994 119.734 115.700 0.066 0.000 2.651 44 S HA 0.897 5.367 4.470 0.000 0.000 0.291 44 S C -0.784 173.826 174.600 0.017 0.000 1.141 44 S CA -0.587 57.538 58.200 -0.124 0.000 1.027 44 S CB 1.271 64.402 63.200 -0.115 0.000 1.043 44 S HN 0.614 nan 8.310 nan 0.000 0.530 45 F N -1.952 118.046 119.950 0.080 0.000 2.654 45 F HA 0.930 5.457 4.527 0.000 0.000 0.308 45 F C -0.746 175.079 175.800 0.043 0.000 1.108 45 F CA -1.353 56.694 58.000 0.078 0.000 0.957 45 F CB 1.178 40.236 39.000 0.097 0.000 1.309 45 F HN 0.913 nan 8.300 nan 0.000 0.446 46 A N 1.084 124.055 122.820 0.253 0.000 2.520 46 A HA 1.000 5.320 4.320 0.000 0.000 0.298 46 A C -0.323 177.303 177.584 0.070 0.000 1.051 46 A CA -0.151 51.974 52.037 0.145 0.000 0.690 46 A CB 1.301 20.336 19.000 0.059 0.000 1.281 46 A HN 2.391 nan 8.150 nan 0.000 0.402 47 G N 0.128 108.962 108.800 0.057 0.000 2.398 47 G HA2 0.455 4.415 3.960 0.000 0.000 0.251 47 G HA3 0.455 4.415 3.960 0.000 0.000 0.251 47 G C -0.885 174.013 174.900 -0.004 0.000 1.277 47 G CA -0.106 44.983 45.100 -0.019 0.000 0.927 47 G HN 1.128 nan 8.290 nan 0.000 0.477 48 E N 1.106 121.285 120.200 -0.035 0.000 2.529 48 E HA 0.451 4.801 4.350 0.000 0.000 0.259 48 E C 1.585 178.196 176.600 0.019 0.000 0.966 48 E CA 1.333 57.724 56.400 -0.015 0.000 0.937 48 E CB 0.898 30.583 29.700 -0.025 0.000 0.923 48 E HN 1.446 nan 8.360 nan 0.000 0.468 49 A N 4.509 127.343 122.820 0.023 0.000 1.887 49 A HA -0.322 3.998 4.320 0.000 0.000 0.225 49 A C 1.937 179.545 177.584 0.040 0.000 1.464 49 A CA 2.881 54.938 52.037 0.034 0.000 0.717 49 A CB -1.597 17.419 19.000 0.027 0.000 0.848 49 A HN 0.787 nan 8.150 nan 0.000 0.477 50 G N -1.696 107.127 108.800 0.038 0.000 2.437 50 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 50 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 50 G C 1.047 175.982 174.900 0.059 0.000 1.174 50 G CA 1.098 46.225 45.100 0.045 0.000 0.811 50 G HN 0.480 nan 8.290 nan 0.000 0.537 51 D N 0.603 121.058 120.400 0.092 0.000 2.149 51 D HA -0.174 4.466 4.640 0.000 0.000 0.194 51 D C 2.403 178.726 176.300 0.038 0.000 1.001 51 D CA 1.633 55.734 54.000 0.167 0.000 0.849 51 D CB -0.914 40.012 40.800 0.210 0.000 0.939 51 D HN 0.247 nan 8.370 nan 0.000 0.449 52 T N 0.266 114.815 114.554 -0.009 0.000 2.536 52 T HA -0.203 4.147 4.350 0.000 0.000 0.263 52 T C 2.084 176.550 174.700 -0.390 0.000 1.115 52 T CA 2.252 64.292 62.100 -0.099 0.000 1.180 52 T CB -0.485 68.413 68.868 0.050 0.000 0.864 52 T HN -0.029 nan 8.240 nan 0.000 0.419 53 V N 1.757 121.503 119.914 -0.280 0.000 2.307 53 V HA -0.123 3.997 4.120 0.000 0.000 0.245 53 V C 2.908 178.865 176.094 -0.228 0.000 1.045 53 V CA 1.719 63.812 62.300 -0.344 0.000 1.024 53 V CB -0.683 31.089 31.823 -0.085 0.000 0.651 53 V HN 0.486 nan 8.190 nan 0.000 0.449 54 Q N -0.783 118.966 119.800 -0.086 0.000 2.077 54 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 54 Q C 2.149 178.117 176.000 -0.053 0.000 0.989 54 Q CA 2.370 58.166 55.803 -0.012 0.000 0.853 54 Q CB -0.536 28.259 28.738 0.096 0.000 0.907 54 Q HN 0.697 nan 8.270 nan 0.000 0.418 55 F N 0.808 120.558 119.950 -0.333 0.000 2.075 55 F HA -0.206 4.321 4.527 0.000 0.000 0.297 55 F C 2.293 177.950 175.800 -0.239 0.000 1.113 55 F CA 1.512 59.232 58.000 -0.467 0.000 1.218 55 F CB -0.275 38.317 39.000 -0.681 0.000 0.984 55 F HN 0.069 nan 8.300 nan 0.000 0.472 56 A N 0.172 122.789 122.820 -0.339 0.000 1.892 56 A HA -0.269 4.052 4.320 0.000 0.000 0.218 56 A C 2.101 179.538 177.584 -0.246 0.000 1.188 56 A CA 2.160 53.982 52.037 -0.358 0.000 0.631 56 A CB -1.047 17.575 19.000 -0.630 0.000 0.822 56 A HN 0.597 nan 8.150 nan 0.000 0.447 57 E N -1.922 118.169 120.200 -0.182 0.000 2.150 57 E HA -0.193 4.157 4.350 0.000 0.000 0.193 57 E C 1.867 178.429 176.600 -0.064 0.000 0.985 57 E CA 1.320 57.670 56.400 -0.083 0.000 0.814 57 E CB -0.276 29.402 29.700 -0.036 0.000 0.752 57 E HN 0.815 nan 8.360 nan 0.000 0.466 58 Y N 1.452 121.628 120.300 -0.208 0.000 2.145 58 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 58 Y C 1.965 177.754 175.900 -0.184 0.000 1.145 58 Y CA 1.152 59.149 58.100 -0.171 0.000 1.148 58 Y CB -0.143 38.205 38.460 -0.188 0.000 0.981 58 Y HN -0.051 nan 8.280 nan 0.000 0.507 59 I N 0.928 121.188 120.570 -0.516 0.000 2.226 59 I HA -0.305 3.865 4.170 0.000 0.000 0.245 59 I C 2.492 178.436 176.117 -0.287 0.000 1.100 59 I CA 1.745 62.767 61.300 -0.464 0.000 1.374 59 I CB -1.397 36.327 38.000 -0.460 0.000 1.057 59 I HN 0.443 nan 8.210 nan 0.000 0.413 60 Q N 1.065 120.741 119.800 -0.206 0.000 2.030 60 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 60 Q C 2.335 178.256 176.000 -0.131 0.000 0.986 60 Q CA 2.351 58.078 55.803 -0.126 0.000 0.843 60 Q CB -0.050 28.647 28.738 -0.068 0.000 0.904 60 Q HN 0.449 nan 8.270 nan 0.000 0.420 61 A N 0.826 123.570 122.820 -0.127 0.000 1.917 61 A HA -0.274 4.046 4.320 0.000 0.000 0.219 61 A C 1.725 179.230 177.584 -0.131 0.000 1.182 61 A CA 2.044 54.024 52.037 -0.095 0.000 0.633 61 A CB -0.841 18.129 19.000 -0.051 0.000 0.819 61 A HN 0.558 nan 8.150 nan 0.000 0.448 62 N N -0.329 118.231 118.700 -0.233 0.000 2.216 62 N HA -0.048 4.692 4.740 0.000 0.000 0.183 62 N C 1.456 176.803 175.510 -0.272 0.000 1.017 62 N CA 1.314 54.206 53.050 -0.264 0.000 0.861 62 N CB -0.151 38.112 38.487 -0.374 0.000 0.986 62 N HN 0.393 nan 8.380 nan 0.000 0.428 63 I N 1.102 121.500 120.570 -0.285 0.000 2.252 63 I HA -0.172 3.998 4.170 0.000 0.000 0.245 63 I C 1.966 178.038 176.117 -0.076 0.000 1.102 63 I CA 1.214 62.375 61.300 -0.231 0.000 1.385 63 I CB -1.235 36.638 38.000 -0.211 0.000 1.064 63 I HN 0.275 nan 8.210 nan 0.000 0.414 64 Q N 0.202 119.962 119.800 -0.067 0.000 2.096 64 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 64 Q C 2.317 178.313 176.000 -0.006 0.000 0.982 64 Q CA 1.425 57.214 55.803 -0.024 0.000 0.850 64 Q CB -0.322 28.398 28.738 -0.029 0.000 0.901 64 Q HN 0.347 nan 8.270 nan 0.000 0.422 65 L N -0.307 120.903 121.223 -0.022 0.000 2.046 65 L HA -0.211 4.129 4.340 0.000 0.000 0.208 65 L C 2.147 179.018 176.870 0.002 0.000 1.077 65 L CA 1.752 56.583 54.840 -0.015 0.000 0.747 65 L CB -0.641 41.404 42.059 -0.023 0.000 0.896 65 L HN 0.203 nan 8.230 nan 0.000 0.432 66 Y N -0.496 119.737 120.300 -0.111 0.000 2.181 66 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 66 Y C 2.573 178.446 175.900 -0.046 0.000 1.146 66 Y CA 1.883 59.926 58.100 -0.095 0.000 1.164 66 Y CB -0.169 38.197 38.460 -0.155 0.000 0.982 66 Y HN 0.264 nan 8.280 nan 0.000 0.515 67 S N 0.396 116.209 115.700 0.190 0.000 2.368 67 S HA -0.179 4.291 4.470 0.000 0.000 0.225 67 S C 1.906 176.527 174.600 0.035 0.000 1.030 67 S CA 1.350 59.632 58.200 0.136 0.000 0.999 67 S CB -0.369 62.884 63.200 0.089 0.000 0.844 67 S HN 0.404 nan 8.310 nan 0.000 0.459 68 I N 1.624 122.195 120.570 0.002 0.000 2.226 68 I HA -0.113 4.057 4.170 0.000 0.000 0.245 68 I C 2.567 178.653 176.117 -0.051 0.000 1.100 68 I CA 1.249 62.538 61.300 -0.017 0.000 1.374 68 I CB -0.881 37.108 38.000 -0.017 0.000 1.057 68 I HN 0.284 nan 8.210 nan 0.000 0.413 69 R N 0.651 121.090 120.500 -0.102 0.000 2.073 69 R HA -0.201 4.139 4.340 0.000 0.000 0.234 69 R C 1.630 177.828 176.300 -0.170 0.000 1.134 69 R CA 1.692 57.703 56.100 -0.148 0.000 0.952 69 R CB 0.044 30.217 30.300 -0.211 0.000 0.850 69 R HN 0.143 nan 8.270 nan 0.000 0.433 70 E N 0.041 120.103 120.200 -0.231 0.000 2.481 70 E HA -0.001 4.349 4.350 0.000 0.000 0.198 70 E C -0.731 175.863 176.600 -0.010 0.000 1.027 70 E CA 0.281 56.578 56.400 -0.172 0.000 0.900 70 E CB 0.336 29.855 29.700 -0.303 0.000 0.993 70 E HN 0.326 nan 8.360 nan 0.000 0.482 71 D N -0.248 120.164 120.400 0.020 0.000 2.697 71 D HA -0.280 4.360 4.640 0.000 0.000 0.235 71 D C -1.259 175.160 176.300 0.199 0.000 1.167 71 D CA 0.648 54.694 54.000 0.077 0.000 0.656 71 D CB -0.734 40.095 40.800 0.048 0.000 1.025 71 D HN 0.208 nan 8.370 nan 0.000 0.419 72 Y N -0.318 120.003 120.300 0.034 0.000 2.624 72 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 72 Y C -1.304 174.665 175.900 0.115 0.000 1.155 72 Y CA -1.156 56.986 58.100 0.070 0.000 1.046 72 Y CB 1.567 40.077 38.460 0.084 0.000 1.316 72 Y HN 0.025 nan 8.280 nan 0.000 0.457 73 E N 4.402 124.437 120.200 -0.276 0.000 2.114 73 E HA 0.391 4.741 4.350 0.000 0.000 0.266 73 E C -1.204 175.312 176.600 -0.141 0.000 0.896 73 E CA -0.530 55.789 56.400 -0.135 0.000 0.750 73 E CB 0.790 30.402 29.700 -0.145 0.000 1.121 73 E HN 0.704 nan 8.360 nan 0.000 0.413 74 L N 3.109 124.315 121.223 -0.029 0.000 2.529 74 L HA -0.031 4.309 4.340 0.000 0.000 0.287 74 L C 0.869 177.696 176.870 -0.072 0.000 1.241 74 L CA 0.235 55.027 54.840 -0.080 0.000 0.857 74 L CB 0.444 42.312 42.059 -0.317 0.000 1.113 74 L HN 0.625 nan 8.230 nan 0.000 0.504 75 S N 2.245 117.925 115.700 -0.033 0.000 2.584 75 S HA 0.160 4.630 4.470 0.000 0.000 0.270 75 S C -1.839 172.757 174.600 -0.007 0.000 1.346 75 S CA -1.090 57.099 58.200 -0.018 0.000 1.018 75 S CB 0.895 64.100 63.200 0.008 0.000 0.899 75 S HN 0.428 nan 8.310 nan 0.000 0.542 76 P HA -0.142 nan 4.420 nan 0.000 0.215 76 P C 1.875 179.222 177.300 0.078 0.000 1.153 76 P CA 0.892 64.060 63.100 0.114 0.000 0.853 76 P CB -0.028 31.790 31.700 0.197 0.000 0.788 77 Q N 0.029 119.885 119.800 0.094 0.000 2.112 77 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 77 Q C 1.998 177.897 176.000 -0.168 0.000 0.987 77 Q CA 2.480 58.233 55.803 -0.082 0.000 0.858 77 Q CB -0.966 27.796 28.738 0.040 0.000 0.905 77 Q HN 0.129 nan 8.270 nan 0.000 0.420 78 A N -0.185 122.584 122.820 -0.086 0.000 1.855 78 A HA -0.114 4.206 4.320 0.000 0.000 0.215 78 A C 2.410 179.938 177.584 -0.094 0.000 1.191 78 A CA 1.649 53.632 52.037 -0.091 0.000 0.613 78 A CB -0.893 18.047 19.000 -0.100 0.000 0.829 78 A HN 0.249 nan 8.150 nan 0.000 0.442 79 V N 1.208 121.059 119.914 -0.105 0.000 2.324 79 V HA -0.298 3.822 4.120 0.000 0.000 0.250 79 V C 3.050 179.143 176.094 -0.001 0.000 1.060 79 V CA 2.589 64.844 62.300 -0.074 0.000 1.042 79 V CB -1.050 30.735 31.823 -0.063 0.000 0.650 79 V HN 0.845 nan 8.190 nan 0.000 0.450 80 S N -0.749 114.885 115.700 -0.111 0.000 2.383 80 S HA -0.171 4.299 4.470 0.000 0.000 0.227 80 S C 2.045 176.575 174.600 -0.117 0.000 1.026 80 S CA 1.590 59.693 58.200 -0.162 0.000 0.981 80 S CB -0.464 62.410 63.200 -0.543 0.000 0.818 80 S HN 0.493 nan 8.310 nan 0.000 0.472 81 S N 1.128 116.748 115.700 -0.133 0.000 2.399 81 S HA 0.041 4.511 4.470 0.000 0.000 0.231 81 S C 1.289 175.894 174.600 0.007 0.000 1.022 81 S CA 1.236 59.393 58.200 -0.072 0.000 0.983 81 S CB -0.611 62.550 63.200 -0.064 0.000 0.803 81 S HN 0.652 nan 8.310 nan 0.000 0.480 82 F N 2.266 122.160 119.950 -0.092 0.000 2.113 82 F HA -0.111 4.416 4.527 0.000 0.000 0.297 82 F C 2.087 177.876 175.800 -0.018 0.000 1.103 82 F CA 1.116 59.077 58.000 -0.065 0.000 1.248 82 F CB -0.452 38.482 39.000 -0.110 0.000 0.999 82 F HN -0.049 nan 8.300 nan 0.000 0.475 83 V N 1.316 121.279 119.914 0.081 0.000 2.407 83 V HA -0.292 3.828 4.120 0.000 0.000 0.248 83 V C 2.605 178.727 176.094 0.047 0.000 1.055 83 V CA 2.237 64.576 62.300 0.065 0.000 1.049 83 V CB -0.854 31.074 31.823 0.175 0.000 0.662 83 V HN 0.352 nan 8.190 nan 0.000 0.455 84 R N -0.243 120.257 120.500 0.000 0.000 2.073 84 R HA -0.220 4.120 4.340 0.000 0.000 0.234 84 R C 2.469 178.744 176.300 -0.040 0.000 1.134 84 R CA 2.052 58.146 56.100 -0.010 0.000 0.952 84 R CB -0.292 29.990 30.300 -0.031 0.000 0.850 84 R HN 0.595 nan 8.270 nan 0.000 0.433 85 Q N 0.001 119.747 119.800 -0.089 0.000 2.135 85 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 85 Q C 1.689 177.629 176.000 -0.101 0.000 0.981 85 Q CA 1.560 57.302 55.803 -0.103 0.000 0.856 85 Q CB 0.140 28.799 28.738 -0.131 0.000 0.902 85 Q HN 0.304 nan 8.270 nan 0.000 0.425 86 E N 0.376 120.486 120.200 -0.151 0.000 2.051 86 E HA -0.167 4.183 4.350 0.000 0.000 0.192 86 E C 2.106 178.786 176.600 0.133 0.000 0.991 86 E CA 0.919 57.321 56.400 0.003 0.000 0.799 86 E CB -0.222 29.511 29.700 0.055 0.000 0.748 86 E HN 0.439 nan 8.360 nan 0.000 0.449 87 L N 0.335 121.615 121.223 0.096 0.000 2.056 87 L HA -0.113 4.227 4.340 0.000 0.000 0.207 87 L C 2.520 179.373 176.870 -0.027 0.000 1.078 87 L CA 1.031 55.867 54.840 -0.005 0.000 0.749 87 L CB -0.520 41.492 42.059 -0.079 0.000 0.901 87 L HN 0.050 nan 8.230 nan 0.000 0.433 88 A N -0.138 122.661 122.820 -0.035 0.000 2.024 88 A HA -0.167 4.153 4.320 0.000 0.000 0.220 88 A C 1.295 178.856 177.584 -0.037 0.000 1.164 88 A CA 1.052 53.058 52.037 -0.051 0.000 0.643 88 A CB -0.424 18.548 19.000 -0.048 0.000 0.806 88 A HN 0.276 nan 8.150 nan 0.000 0.451 89 K N 0.271 120.664 120.400 -0.013 0.000 2.095 89 K HA 0.245 4.565 4.320 0.000 0.000 0.258 89 K C -0.044 176.551 176.600 -0.009 0.000 1.120 89 K CA -0.135 56.149 56.287 -0.006 0.000 1.026 89 K CB -0.093 32.416 32.500 0.016 0.000 1.256 89 K HN 0.386 nan 8.250 nan 0.000 0.360 90 R N -0.260 120.210 120.500 -0.051 0.000 3.847 90 R HA -0.209 4.131 4.340 0.000 0.000 0.304 90 R C 0.235 176.509 176.300 -0.043 0.000 1.203 90 R CA 0.968 57.041 56.100 -0.044 0.000 0.835 90 R CB -2.050 28.226 30.300 -0.039 0.000 1.253 90 R HN 0.719 nan 8.270 nan 0.000 0.516 91 S N -1.169 114.499 115.700 -0.053 0.000 2.738 91 S HA 0.351 4.821 4.470 0.000 0.000 0.284 91 S C 1.124 175.684 174.600 -0.066 0.000 1.146 91 S CA -0.610 57.552 58.200 -0.064 0.000 0.997 91 S CB 1.961 65.107 63.200 -0.089 0.000 1.081 91 S HN 0.347 nan 8.310 nan 0.000 0.553 92 R N 0.367 120.824 120.500 -0.071 0.000 2.080 92 R HA 0.001 4.341 4.340 0.000 0.000 0.236 92 R C 0.799 177.055 176.300 -0.073 0.000 1.137 92 R CA 1.261 57.323 56.100 -0.064 0.000 0.943 92 R CB -0.044 30.218 30.300 -0.063 0.000 0.846 92 R HN 0.705 nan 8.270 nan 0.000 0.431 93 R N 0.908 121.344 120.500 -0.107 0.000 2.487 93 R HA 0.328 4.668 4.340 0.000 0.000 0.288 93 R C -2.602 173.593 176.300 -0.174 0.000 1.394 93 R CA -1.923 54.107 56.100 -0.117 0.000 1.155 93 R CB 1.586 31.815 30.300 -0.118 0.000 1.156 93 R HN 0.087 nan 8.270 nan 0.000 0.553 94 P HA -0.024 nan 4.420 nan 0.000 0.269 94 P C -1.062 176.195 177.300 -0.071 0.000 1.209 94 P CA 0.031 63.074 63.100 -0.094 0.000 0.776 94 P CB 0.372 32.074 31.700 0.004 0.000 0.876 95 Y N 1.207 121.474 120.300 -0.055 0.000 2.442 95 Y HA 0.071 4.621 4.550 0.000 0.000 0.330 95 Y C 1.312 177.162 175.900 -0.083 0.000 1.129 95 Y CA 0.561 58.599 58.100 -0.103 0.000 1.365 95 Y CB 0.320 38.640 38.460 -0.233 0.000 1.233 95 Y HN 0.268 nan 8.280 nan 0.000 0.529 96 Q N 3.823 123.667 119.800 0.073 0.000 2.901 96 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 96 Q C -1.190 174.741 176.000 -0.116 0.000 1.263 96 Q CA -0.303 55.457 55.803 -0.071 0.000 1.088 96 Q CB 0.648 29.299 28.738 -0.145 0.000 1.339 96 Q HN 0.359 nan 8.270 nan 0.000 0.546 97 V N 1.211 121.055 119.914 -0.117 0.000 2.789 97 V HA 0.450 4.570 4.120 0.000 0.000 0.311 97 V C -0.399 175.610 176.094 -0.143 0.000 1.073 97 V CA -1.037 61.176 62.300 -0.145 0.000 0.921 97 V CB 2.392 34.075 31.823 -0.234 0.000 1.009 97 V HN 0.502 nan 8.190 nan 0.000 0.426 98 N N 1.704 120.310 118.700 -0.156 0.000 2.319 98 N HA 0.827 5.567 4.740 0.000 0.000 0.305 98 N C -0.850 174.589 175.510 -0.117 0.000 1.103 98 N CA -0.314 52.517 53.050 -0.365 0.000 0.815 98 N CB 2.588 40.540 38.487 -0.892 0.000 1.288 98 N HN 0.734 nan 8.380 nan 0.000 0.493 99 V N -1.276 118.689 119.914 0.086 0.000 3.159 99 V HA 0.673 4.793 4.120 0.000 0.000 0.308 99 V C -1.222 175.121 176.094 0.415 0.000 1.190 99 V CA -0.899 61.590 62.300 0.315 0.000 1.037 99 V CB 2.253 34.268 31.823 0.320 0.000 1.060 99 V HN 0.425 nan 8.190 nan 0.000 0.437 100 L N 2.646 124.036 121.223 0.277 0.000 2.385 100 L HA 0.651 4.991 4.340 0.000 0.000 0.273 100 L C -1.076 175.895 176.870 0.168 0.000 0.990 100 L CA -0.477 54.472 54.840 0.182 0.000 0.821 100 L CB 2.071 44.189 42.059 0.098 0.000 1.279 100 L HN 0.613 nan 8.230 nan 0.000 0.412 101 I N 2.329 123.010 120.570 0.185 0.000 2.382 101 I HA 0.465 4.635 4.170 0.000 0.000 0.286 101 I C 0.298 176.513 176.117 0.162 0.000 1.002 101 I CA -0.225 61.188 61.300 0.188 0.000 1.135 101 I CB 1.909 40.047 38.000 0.230 0.000 1.288 101 I HN 0.606 nan 8.210 nan 0.000 0.448 102 G N 3.871 112.738 108.800 0.111 0.000 2.478 102 G HA2 0.751 4.711 3.960 0.000 0.000 0.317 102 G HA3 0.751 4.711 3.960 0.000 0.000 0.317 102 G C -0.625 174.335 174.900 0.100 0.000 1.259 102 G CA -0.634 44.512 45.100 0.078 0.000 0.933 102 G HN 0.779 nan 8.290 nan 0.000 0.478 103 G N -0.252 108.610 108.800 0.104 0.000 2.692 103 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 103 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 103 G C -2.173 172.818 174.900 0.152 0.000 1.423 103 G CA -0.731 44.453 45.100 0.140 0.000 0.843 103 G HN 0.588 nan 8.290 nan 0.000 0.486 104 Y N 1.398 121.747 120.300 0.083 0.000 2.334 104 Y HA 0.396 4.946 4.550 0.000 0.000 0.336 104 Y C 0.767 176.673 175.900 0.008 0.000 0.960 104 Y CA -0.522 57.611 58.100 0.055 0.000 1.164 104 Y CB 1.727 40.242 38.460 0.091 0.000 1.155 104 Y HN 0.661 nan 8.280 nan 0.000 0.478 105 D N 2.224 122.443 120.400 -0.301 0.000 2.119 105 D HA -0.100 4.540 4.640 0.000 0.000 0.231 105 D C 0.124 176.290 176.300 -0.222 0.000 0.999 105 D CA 1.296 55.174 54.000 -0.203 0.000 0.915 105 D CB 0.208 40.902 40.800 -0.178 0.000 1.017 105 D HN 0.569 nan 8.370 nan 0.000 0.437 106 N N 0.900 119.502 118.700 -0.163 0.000 2.758 106 N HA 0.130 4.870 4.740 0.000 0.000 0.293 106 N C -0.831 174.503 175.510 -0.293 0.000 1.273 106 N CA 0.145 53.109 53.050 -0.143 0.000 1.022 106 N CB 0.588 39.102 38.487 0.046 0.000 1.334 106 N HN 0.233 nan 8.380 nan 0.000 0.519 107 K N 0.555 120.578 120.400 -0.627 0.000 2.527 107 K HA 0.433 4.753 4.320 0.000 0.000 0.260 107 K C -2.783 173.446 176.600 -0.617 0.000 0.937 107 K CA -1.483 54.531 56.287 -0.456 0.000 0.826 107 K CB 3.152 35.528 32.500 -0.206 0.000 1.359 107 K HN -0.040 nan 8.250 nan 0.000 0.434 108 P HA 0.248 nan 4.420 nan 0.000 0.279 108 P C -1.259 175.967 177.300 -0.123 0.000 1.252 108 P CA -0.345 62.686 63.100 -0.115 0.000 0.811 108 P CB 1.170 32.934 31.700 0.106 0.000 1.035 109 E N 0.336 120.469 120.200 -0.112 0.000 2.308 109 E HA 0.479 4.829 4.350 0.000 0.000 0.275 109 E C -1.429 175.007 176.600 -0.274 0.000 0.890 109 E CA -0.841 55.417 56.400 -0.235 0.000 0.754 109 E CB 2.025 31.576 29.700 -0.249 0.000 1.207 109 E HN 0.224 nan 8.360 nan 0.000 0.426 110 L N 3.224 124.200 121.223 -0.413 0.000 2.349 110 L HA 0.495 4.835 4.340 0.000 0.000 0.278 110 L C -1.984 174.613 176.870 -0.455 0.000 0.996 110 L CA -0.474 54.186 54.840 -0.300 0.000 0.825 110 L CB 0.703 42.663 42.059 -0.166 0.000 1.243 110 L HN 0.431 nan 8.230 nan 0.000 0.412 111 Y N 3.168 123.464 120.300 -0.006 0.000 2.393 111 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 111 Y C -0.173 175.733 175.900 0.011 0.000 0.988 111 Y CA -0.473 57.625 58.100 -0.002 0.000 1.078 111 Y CB 1.863 40.335 38.460 0.021 0.000 1.203 111 Y HN 0.551 nan 8.280 nan 0.000 0.453 112 Q N 4.128 124.025 119.800 0.162 0.000 2.331 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.267 112 Q C -1.714 174.391 176.000 0.174 0.000 1.006 112 Q CA -0.557 55.300 55.803 0.090 0.000 0.818 112 Q CB 1.233 29.926 28.738 -0.076 0.000 1.276 112 Q HN 0.777 nan 8.270 nan 0.000 0.450 113 I N 3.443 124.189 120.570 0.293 0.000 2.534 113 I HA 0.266 4.436 4.170 0.000 0.000 0.288 113 I C -0.750 175.515 176.117 0.247 0.000 1.077 113 I CA -1.050 60.388 61.300 0.231 0.000 1.051 113 I CB 1.837 39.931 38.000 0.156 0.000 1.234 113 I HN 0.652 nan 8.210 nan 0.000 0.425 114 D N 4.350 124.856 120.400 0.177 0.000 2.432 114 D HA 0.079 4.719 4.640 0.000 0.000 0.258 114 D C 0.909 177.233 176.300 0.040 0.000 1.146 114 D CA -0.501 53.551 54.000 0.088 0.000 1.015 114 D CB 0.463 41.358 40.800 0.159 0.000 1.107 114 D HN 0.676 nan 8.370 nan 0.000 0.529 115 Y N -1.453 118.758 120.300 -0.147 0.000 2.465 115 Y HA -0.000 4.550 4.550 0.000 0.000 0.289 115 Y C 1.458 177.297 175.900 -0.101 0.000 1.150 115 Y CA 0.572 58.579 58.100 -0.155 0.000 1.293 115 Y CB -0.358 38.015 38.460 -0.145 0.000 0.977 115 Y HN 0.184 nan 8.280 nan 0.000 0.556 116 L N 0.821 121.646 121.223 -0.662 0.000 2.418 116 L HA 0.207 4.547 4.340 0.000 0.000 0.218 116 L C 1.589 178.310 176.870 -0.250 0.000 1.125 116 L CA 0.852 55.357 54.840 -0.558 0.000 0.835 116 L CB -0.471 41.281 42.059 -0.512 0.000 0.953 116 L HN 0.644 nan 8.230 nan 0.000 0.454 117 G N 0.448 109.154 108.800 -0.157 0.000 2.141 117 G HA2 -0.205 3.755 3.960 0.000 0.000 0.195 117 G HA3 -0.205 3.755 3.960 0.000 0.000 0.195 117 G C 0.106 174.974 174.900 -0.054 0.000 1.012 117 G CA -0.065 44.986 45.100 -0.081 0.000 0.696 117 G HN 0.210 nan 8.290 nan 0.000 0.508 118 T N 0.988 115.517 114.554 -0.041 0.000 2.747 118 T HA 0.497 4.847 4.350 0.000 0.000 0.301 118 T C 0.224 174.943 174.700 0.030 0.000 0.952 118 T CA -0.007 62.086 62.100 -0.012 0.000 0.983 118 T CB 1.634 70.497 68.868 -0.009 0.000 0.930 118 T HN 0.494 nan 8.240 nan 0.000 0.494 119 K N 2.666 123.079 120.400 0.022 0.000 2.156 119 K HA 0.776 5.096 4.320 0.000 0.000 0.254 119 K C -1.335 175.295 176.600 0.050 0.000 0.950 119 K CA -0.766 55.549 56.287 0.047 0.000 0.849 119 K CB 1.625 34.135 32.500 0.016 0.000 1.100 119 K HN 0.383 nan 8.250 nan 0.000 0.434 120 V N 2.057 122.021 119.914 0.084 0.000 3.077 120 V HA 0.286 4.406 4.120 0.000 0.000 0.299 120 V C -1.771 174.384 176.094 0.102 0.000 1.276 120 V CA -0.694 61.642 62.300 0.059 0.000 0.993 120 V CB 2.116 33.936 31.823 -0.006 0.000 1.076 120 V HN 0.963 nan 8.190 nan 0.000 0.434 121 E N 4.578 124.815 120.200 0.061 0.000 2.175 121 E HA 0.710 5.060 4.350 0.000 0.000 0.278 121 E C -1.653 174.845 176.600 -0.170 0.000 0.969 121 E CA -0.433 55.937 56.400 -0.050 0.000 0.796 121 E CB 1.554 31.231 29.700 -0.038 0.000 1.104 121 E HN 0.628 nan 8.360 nan 0.000 0.395 122 L N 3.546 124.617 121.223 -0.252 0.000 2.403 122 L HA 0.427 4.767 4.340 0.000 0.000 0.253 122 L C -2.173 174.487 176.870 -0.351 0.000 1.045 122 L CA -2.029 52.611 54.840 -0.333 0.000 0.845 122 L CB 1.847 43.664 42.059 -0.403 0.000 1.447 122 L HN 0.341 nan 8.230 nan 0.000 0.411 123 P HA -0.015 nan 4.420 nan 0.000 0.217 123 P C -1.270 175.830 177.300 -0.335 0.000 1.154 123 P CA 1.075 63.914 63.100 -0.435 0.000 0.841 123 P CB 0.185 31.432 31.700 -0.754 0.000 0.790 124 Y N -3.583 116.471 120.300 -0.411 0.000 2.544 124 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 124 Y C -0.311 175.465 175.900 -0.206 0.000 1.062 124 Y CA -1.619 56.322 58.100 -0.264 0.000 1.023 124 Y CB 0.782 39.084 38.460 -0.264 0.000 1.308 124 Y HN -0.093 nan 8.280 nan 0.000 0.457 125 G N 0.215 109.039 108.800 0.039 0.000 2.695 125 G HA2 0.894 4.854 3.960 0.000 0.000 0.290 125 G HA3 0.894 4.854 3.960 0.000 0.000 0.290 125 G C -2.002 173.002 174.900 0.173 0.000 1.410 125 G CA -0.648 44.488 45.100 0.060 0.000 0.844 125 G HN 1.401 nan 8.290 nan 0.000 0.478 126 A N -0.050 122.865 122.820 0.157 0.000 2.604 126 A HA 0.759 5.079 4.320 0.000 0.000 0.295 126 A C -1.536 175.979 177.584 -0.114 0.000 1.067 126 A CA -0.687 51.349 52.037 -0.002 0.000 0.683 126 A CB 1.415 20.382 19.000 -0.055 0.000 1.281 126 A HN 0.740 nan 8.150 nan 0.000 0.407 127 H N -0.022 119.059 119.070 0.017 0.000 2.567 127 H HA 0.684 5.240 4.556 0.000 0.000 0.345 127 H C 1.219 176.532 175.328 -0.025 0.000 1.169 127 H CA 0.779 56.832 56.048 0.008 0.000 1.227 127 H CB 1.666 31.442 29.762 0.023 0.000 1.607 127 H HN 1.762 nan 8.280 nan 0.000 0.534 128 G N 0.960 109.830 108.800 0.117 0.000 2.583 128 G HA2 -0.380 3.580 3.960 0.000 0.000 0.292 128 G HA3 -0.380 3.580 3.960 0.000 0.000 0.292 128 G C 0.547 175.414 174.900 -0.055 0.000 1.203 128 G CA 0.941 46.011 45.100 -0.050 0.000 0.987 128 G HN 0.614 nan 8.290 nan 0.000 0.554 129 Y N 1.515 121.909 120.300 0.157 0.000 2.420 129 Y HA 0.145 4.695 4.550 0.000 0.000 0.292 129 Y C 3.326 179.326 175.900 0.167 0.000 1.119 129 Y CA 1.494 59.729 58.100 0.225 0.000 1.229 129 Y CB -0.377 38.181 38.460 0.162 0.000 1.026 129 Y HN 0.374 nan 8.280 nan 0.000 0.554 130 S N 0.034 115.873 115.700 0.232 0.000 2.389 130 S HA -0.291 4.179 4.470 0.000 0.000 0.231 130 S C 2.465 176.969 174.600 -0.160 0.000 1.052 130 S CA 1.470 59.739 58.200 0.114 0.000 1.053 130 S CB -1.066 62.137 63.200 0.004 0.000 0.886 130 S HN 0.690 nan 8.310 nan 0.000 0.456 131 G N 0.745 109.225 108.800 -0.532 0.000 2.446 131 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 131 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 131 G C 1.110 175.431 174.900 -0.966 0.000 1.168 131 G CA 0.834 44.975 45.100 -1.599 0.000 0.771 131 G HN 0.480 nan 8.290 nan 0.000 0.551 132 F N -0.032 119.626 119.950 -0.486 0.000 2.147 132 F HA -0.138 4.389 4.527 0.000 0.000 0.301 132 F C 2.383 177.975 175.800 -0.347 0.000 1.084 132 F CA 1.451 59.223 58.000 -0.380 0.000 1.268 132 F CB -0.387 38.331 39.000 -0.469 0.000 1.009 132 F HN 0.191 nan 8.300 nan 0.000 0.486 133 Y N -1.446 118.911 120.300 0.094 0.000 2.436 133 Y HA -0.005 4.545 4.550 0.000 0.000 0.288 133 Y C 2.483 178.404 175.900 0.035 0.000 1.112 133 Y CA 1.154 59.295 58.100 0.069 0.000 1.220 133 Y CB -0.955 37.545 38.460 0.066 0.000 1.073 133 Y HN 0.051 nan 8.280 nan 0.000 0.552 134 T N -4.173 110.454 114.554 0.122 0.000 3.001 134 T HA 0.057 4.407 4.350 0.000 0.000 0.251 134 T C 1.443 176.281 174.700 0.229 0.000 1.040 134 T CA 0.070 62.244 62.100 0.123 0.000 0.985 134 T CB -0.521 68.404 68.868 0.095 0.000 1.011 134 T HN -0.033 nan 8.240 nan 0.000 0.509 135 F N 3.486 123.472 119.950 0.060 0.000 2.234 135 F HA 0.044 4.571 4.527 0.000 0.000 0.299 135 F C 2.858 178.693 175.800 0.058 0.000 1.087 135 F CA 0.428 58.467 58.000 0.064 0.000 1.340 135 F CB -1.014 38.007 39.000 0.034 0.000 1.031 135 F HN 0.392 nan 8.300 nan 0.000 0.500 136 S N -0.140 115.706 115.700 0.242 0.000 2.402 136 S HA -0.110 4.360 4.470 0.000 0.000 0.229 136 S C 2.113 176.797 174.600 0.140 0.000 1.021 136 S CA 0.724 59.018 58.200 0.157 0.000 0.974 136 S CB -0.854 62.413 63.200 0.111 0.000 0.800 136 S HN 0.361 nan 8.310 nan 0.000 0.484 137 L N 0.706 122.000 121.223 0.118 0.000 2.007 137 L HA 0.020 4.361 4.340 0.000 0.000 0.205 137 L C 2.681 179.591 176.870 0.066 0.000 1.073 137 L CA 1.185 56.068 54.840 0.072 0.000 0.744 137 L CB -0.723 41.332 42.059 -0.007 0.000 0.898 137 L HN 0.296 nan 8.230 nan 0.000 0.435 138 L N -0.309 120.889 121.223 -0.042 0.000 2.012 138 L HA -0.271 4.069 4.340 0.000 0.000 0.210 138 L C 2.299 179.023 176.870 -0.243 0.000 1.073 138 L CA 1.213 55.859 54.840 -0.324 0.000 0.748 138 L CB -0.759 40.811 42.059 -0.814 0.000 0.891 138 L HN 0.292 nan 8.230 nan 0.000 0.431 139 D N -1.181 119.204 120.400 -0.025 0.000 2.158 139 D HA -0.236 4.404 4.640 0.000 0.000 0.197 139 D C 1.984 178.413 176.300 0.216 0.000 0.995 139 D CA 1.458 55.549 54.000 0.153 0.000 0.846 139 D CB -0.117 40.784 40.800 0.168 0.000 0.941 139 D HN 0.382 nan 8.370 nan 0.000 0.456 140 H N -0.160 118.987 119.070 0.128 0.000 2.260 140 H HA -0.038 4.518 4.556 0.000 0.000 0.304 140 H C 1.387 176.808 175.328 0.154 0.000 1.059 140 H CA 1.738 57.885 56.048 0.165 0.000 1.305 140 H CB -0.354 29.570 29.762 0.269 0.000 1.388 140 H HN 0.147 nan 8.280 nan 0.000 0.496 141 H N -1.530 117.540 119.070 -0.000 0.000 2.556 141 H HA 0.063 4.619 4.556 0.000 0.000 0.268 141 H C -0.415 174.886 175.328 -0.045 0.000 0.996 141 H CA 0.186 56.184 56.048 -0.084 0.000 1.157 141 H CB -0.706 29.040 29.762 -0.026 0.000 1.355 141 H HN 0.308 nan 8.280 nan 0.000 0.597 142 Y N 1.925 122.217 120.300 -0.014 0.000 2.319 142 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 142 Y C -0.278 175.626 175.900 0.007 0.000 1.133 142 Y CA -0.778 57.304 58.100 -0.031 0.000 1.265 142 Y CB 0.469 38.879 38.460 -0.083 0.000 1.218 142 Y HN -0.078 nan 8.280 nan 0.000 0.508 143 R N 6.671 126.627 120.500 -0.907 0.000 2.533 143 R HA 0.247 4.587 4.340 0.000 0.000 0.288 143 R C -2.355 173.424 176.300 -0.870 0.000 1.039 143 R CA -2.361 53.359 56.100 -0.634 0.000 0.909 143 R CB 1.332 31.446 30.300 -0.309 0.000 1.195 143 R HN 0.443 nan 8.270 nan 0.000 0.438 144 P HA -0.161 nan 4.420 nan 0.000 0.218 144 P C 0.333 177.554 177.300 -0.132 0.000 1.146 144 P CA 1.313 64.295 63.100 -0.197 0.000 0.813 144 P CB 0.288 31.981 31.700 -0.012 0.000 0.778 145 D N -2.512 117.799 120.400 -0.148 0.000 2.427 145 D HA 0.033 4.673 4.640 0.000 0.000 0.224 145 D C 0.359 176.609 176.300 -0.084 0.000 1.157 145 D CA -0.143 53.807 54.000 -0.083 0.000 0.828 145 D CB -0.997 39.765 40.800 -0.062 0.000 0.974 145 D HN 0.114 nan 8.370 nan 0.000 0.498 146 M N 1.118 120.643 119.600 -0.125 0.000 2.249 146 M HA 0.101 4.581 4.480 0.000 0.000 0.340 146 M C 0.909 177.195 176.300 -0.024 0.000 1.166 146 M CA 0.155 55.405 55.300 -0.084 0.000 1.115 146 M CB 0.803 33.344 32.600 -0.099 0.000 1.606 146 M HN 0.079 nan 8.290 nan 0.000 0.448 147 T N -1.040 113.508 114.554 -0.010 0.000 2.816 147 T HA 0.166 4.516 4.350 0.000 0.000 0.282 147 T C 1.061 175.776 174.700 0.025 0.000 0.993 147 T CA -0.677 61.428 62.100 0.009 0.000 0.994 147 T CB 0.872 69.744 68.868 0.005 0.000 1.025 147 T HN 0.691 nan 8.240 nan 0.000 0.529 148 T N 0.386 114.959 114.554 0.033 0.000 2.803 148 T HA -0.088 4.262 4.350 0.000 0.000 0.269 148 T C 1.770 176.500 174.700 0.049 0.000 1.052 148 T CA 1.708 63.835 62.100 0.045 0.000 1.136 148 T CB -0.399 68.492 68.868 0.038 0.000 0.864 148 T HN 0.796 nan 8.240 nan 0.000 0.467 149 E N 1.222 121.445 120.200 0.037 0.000 2.106 149 E HA -0.084 4.266 4.350 0.000 0.000 0.192 149 E C 2.135 178.760 176.600 0.042 0.000 0.984 149 E CA 1.058 57.481 56.400 0.038 0.000 0.806 149 E CB -0.067 29.647 29.700 0.023 0.000 0.750 149 E HN 0.564 nan 8.360 nan 0.000 0.458 150 E N -0.822 119.397 120.200 0.032 0.000 2.150 150 E HA -0.090 4.260 4.350 0.000 0.000 0.193 150 E C 2.014 178.645 176.600 0.052 0.000 0.985 150 E CA 0.785 57.203 56.400 0.031 0.000 0.814 150 E CB -0.164 29.540 29.700 0.007 0.000 0.752 150 E HN 0.384 nan 8.360 nan 0.000 0.466 151 G N 1.733 110.571 108.800 0.064 0.000 2.414 151 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 151 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 151 G C 1.598 176.562 174.900 0.108 0.000 1.188 151 G CA 0.317 45.472 45.100 0.091 0.000 0.783 151 G HN 0.082 nan 8.290 nan 0.000 0.537 152 L N 0.564 121.859 121.223 0.120 0.000 2.187 152 L HA -0.088 4.252 4.340 0.000 0.000 0.213 152 L C 2.291 179.271 176.870 0.184 0.000 1.100 152 L CA 0.995 55.950 54.840 0.191 0.000 0.765 152 L CB -0.325 41.850 42.059 0.193 0.000 0.904 152 L HN 0.125 nan 8.230 nan 0.000 0.437 153 D N -0.256 120.206 120.400 0.103 0.000 2.137 153 D HA -0.116 4.524 4.640 0.000 0.000 0.202 153 D C 2.037 178.379 176.300 0.071 0.000 0.970 153 D CA 0.736 54.776 54.000 0.067 0.000 0.837 153 D CB -0.029 40.797 40.800 0.043 0.000 0.981 153 D HN 0.108 nan 8.370 nan 0.000 0.475 154 L N 0.879 122.145 121.223 0.072 0.000 2.083 154 L HA -0.058 4.282 4.340 0.000 0.000 0.209 154 L C 2.032 178.937 176.870 0.058 0.000 1.083 154 L CA 1.291 56.156 54.840 0.042 0.000 0.752 154 L CB -0.690 41.404 42.059 0.058 0.000 0.899 154 L HN 0.044 nan 8.230 nan 0.000 0.433 155 L N -0.456 120.835 121.223 0.112 0.000 1.994 155 L HA -0.271 4.069 4.340 0.000 0.000 0.208 155 L C 2.669 179.674 176.870 0.224 0.000 1.071 155 L CA 1.934 56.858 54.840 0.139 0.000 0.745 155 L CB -0.453 41.694 42.059 0.146 0.000 0.892 155 L HN 0.387 nan 8.230 nan 0.000 0.431 156 K N -0.098 120.501 120.400 0.331 0.000 2.074 156 K HA -0.280 4.040 4.320 0.000 0.000 0.209 156 K C 2.137 178.825 176.600 0.147 0.000 1.048 156 K CA 1.705 58.178 56.287 0.310 0.000 0.926 156 K CB -0.163 32.361 32.500 0.039 0.000 0.713 156 K HN 0.121 nan 8.250 nan 0.000 0.444 157 L N 1.160 122.429 121.223 0.076 0.000 2.017 157 L HA -0.219 4.121 4.340 0.000 0.000 0.208 157 L C 2.260 179.156 176.870 0.043 0.000 1.073 157 L CA 1.712 56.566 54.840 0.024 0.000 0.745 157 L CB -0.680 41.348 42.059 -0.051 0.000 0.894 157 L HN 0.318 nan 8.230 nan 0.000 0.432 158 C N -1.799 117.535 119.300 0.056 0.000 2.413 158 C HA -0.150 4.310 4.460 0.000 0.000 0.276 158 C C 2.725 177.774 174.990 0.098 0.000 1.236 158 C CA 0.948 60.007 59.018 0.067 0.000 1.735 158 C CB -0.917 26.860 27.740 0.061 0.000 2.031 158 C HN 0.479 nan 8.230 nan 0.000 0.474 159 V N 0.695 120.693 119.914 0.140 0.000 2.490 159 V HA -0.264 3.856 4.120 0.000 0.000 0.250 159 V C 2.450 178.658 176.094 0.190 0.000 1.061 159 V CA 1.848 64.270 62.300 0.203 0.000 1.064 159 V CB -0.801 31.198 31.823 0.294 0.000 0.670 159 V HN 0.653 nan 8.190 nan 0.000 0.461 160 Q N -0.299 119.576 119.800 0.126 0.000 2.079 160 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 160 Q C 2.318 178.347 176.000 0.047 0.000 0.974 160 Q CA 1.650 57.496 55.803 0.071 0.000 0.840 160 Q CB -0.176 28.587 28.738 0.043 0.000 0.898 160 Q HN 0.637 nan 8.270 nan 0.000 0.430 161 E N 1.331 121.562 120.200 0.053 0.000 2.110 161 E HA -0.148 4.202 4.350 0.000 0.000 0.193 161 E C 1.788 178.389 176.600 0.001 0.000 0.988 161 E CA 0.968 57.392 56.400 0.041 0.000 0.804 161 E CB -0.213 29.529 29.700 0.071 0.000 0.745 161 E HN 0.284 nan 8.360 nan 0.000 0.458 162 L N 0.251 121.493 121.223 0.032 0.000 2.056 162 L HA -0.118 4.222 4.340 0.000 0.000 0.207 162 L C 2.397 179.275 176.870 0.013 0.000 1.078 162 L CA 1.532 56.362 54.840 -0.017 0.000 0.749 162 L CB -0.314 41.833 42.059 0.145 0.000 0.901 162 L HN 0.192 nan 8.230 nan 0.000 0.433 163 E N -0.407 119.824 120.200 0.052 0.000 2.274 163 E HA -0.219 4.131 4.350 0.000 0.000 0.194 163 E C 1.976 178.512 176.600 -0.108 0.000 0.996 163 E CA 0.687 57.029 56.400 -0.097 0.000 0.840 163 E CB 0.187 29.825 29.700 -0.104 0.000 0.772 163 E HN 0.339 nan 8.360 nan 0.000 0.491 164 K N 0.523 120.879 120.400 -0.074 0.000 2.020 164 K HA -0.011 4.309 4.320 0.000 0.000 0.206 164 K C 1.942 178.491 176.600 -0.084 0.000 1.038 164 K CA 0.460 56.707 56.287 -0.065 0.000 0.947 164 K CB 0.302 32.784 32.500 -0.029 0.000 0.744 164 K HN -0.121 nan 8.250 nan 0.000 0.442 165 R N 0.298 120.734 120.500 -0.107 0.000 2.240 165 R HA 0.119 4.459 4.340 0.000 0.000 0.203 165 R C 0.797 176.962 176.300 -0.225 0.000 1.011 165 R CA 0.273 56.314 56.100 -0.100 0.000 1.007 165 R CB -0.260 30.057 30.300 0.029 0.000 0.911 165 R HN 0.343 nan 8.270 nan 0.000 0.468 166 M N 1.995 121.344 119.600 -0.418 0.000 2.120 166 M HA 0.165 4.645 4.480 0.000 0.000 0.354 166 M C -1.476 174.727 176.300 -0.162 0.000 1.287 166 M CA -1.868 53.183 55.300 -0.415 0.000 1.103 166 M CB 1.403 33.693 32.600 -0.516 0.000 1.623 166 M HN -0.209 nan 8.290 nan 0.000 0.471 167 P HA -0.133 nan 4.420 nan 0.000 0.218 167 P C -0.465 176.804 177.300 -0.053 0.000 1.146 167 P CA 1.396 64.458 63.100 -0.063 0.000 0.820 167 P CB 0.146 31.813 31.700 -0.055 0.000 0.778 168 M N -1.268 118.312 119.600 -0.032 0.000 2.508 168 M HA 0.206 4.686 4.480 0.000 0.000 0.327 168 M C -0.223 176.046 176.300 -0.052 0.000 1.160 168 M CA -0.836 54.456 55.300 -0.014 0.000 0.980 168 M CB 1.581 34.204 32.600 0.038 0.000 1.693 168 M HN -0.318 nan 8.290 nan 0.000 0.452 169 D N 2.993 123.341 120.400 -0.086 0.000 2.374 169 D HA 0.145 4.785 4.640 0.000 0.000 0.240 169 D C -0.083 176.145 176.300 -0.121 0.000 1.229 169 D CA -0.194 53.690 54.000 -0.193 0.000 0.895 169 D CB 0.291 41.009 40.800 -0.136 0.000 1.046 169 D HN 0.446 nan 8.370 nan 0.000 0.498 170 F N 1.867 121.806 119.950 -0.019 0.000 2.693 170 F HA 0.306 4.833 4.527 0.000 0.000 0.303 170 F C 0.946 176.743 175.800 -0.004 0.000 1.143 170 F CA -1.030 56.965 58.000 -0.008 0.000 1.389 170 F CB -0.165 38.831 39.000 -0.008 0.000 1.060 170 F HN -0.004 nan 8.300 nan 0.000 0.535 171 K N 1.137 121.489 120.400 -0.080 0.000 3.071 171 K HA -0.179 4.141 4.320 0.000 0.000 0.262 171 K C 0.850 177.494 176.600 0.073 0.000 0.977 171 K CA 0.845 57.118 56.287 -0.023 0.000 0.721 171 K CB -2.066 30.453 32.500 0.032 0.000 1.293 171 K HN 1.140 nan 8.250 nan 0.000 0.475 172 G N -2.000 106.847 108.800 0.079 0.000 2.796 172 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 172 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 172 G C 0.004 175.118 174.900 0.358 0.000 1.381 172 G CA 0.101 45.361 45.100 0.267 0.000 0.867 172 G HN 1.049 nan 8.290 nan 0.000 0.552 173 V N -2.487 117.553 119.914 0.211 0.000 3.181 173 V HA 0.910 5.030 4.120 0.000 0.000 0.314 173 V C 0.380 176.449 176.094 -0.043 0.000 1.173 173 V CA -1.292 61.025 62.300 0.028 0.000 1.052 173 V CB 2.079 33.835 31.823 -0.113 0.000 1.123 173 V HN 1.167 nan 8.190 nan 0.000 0.454 174 I N 1.079 121.583 120.570 -0.111 0.000 2.478 174 I HA 0.530 4.700 4.170 0.000 0.000 0.287 174 I C -0.809 175.203 176.117 -0.174 0.000 1.042 174 I CA -0.743 60.495 61.300 -0.104 0.000 1.067 174 I CB 2.058 40.021 38.000 -0.062 0.000 1.233 174 I HN 0.471 nan 8.210 nan 0.000 0.431 175 V N 6.447 126.236 119.914 -0.207 0.000 2.713 175 V HA 0.542 4.662 4.120 0.000 0.000 0.307 175 V C -0.073 175.963 176.094 -0.096 0.000 1.052 175 V CA -0.668 61.504 62.300 -0.212 0.000 0.967 175 V CB 1.987 33.619 31.823 -0.318 0.000 1.019 175 V HN 0.648 nan 8.190 nan 0.000 0.459 176 K N 3.301 123.658 120.400 -0.072 0.000 2.523 176 K HA 0.621 4.941 4.320 0.000 0.000 0.257 176 K C -1.748 174.842 176.600 -0.016 0.000 0.932 176 K CA -0.713 55.553 56.287 -0.035 0.000 0.812 176 K CB 2.616 35.094 32.500 -0.037 0.000 1.326 176 K HN 0.415 nan 8.250 nan 0.000 0.433 177 I N 2.294 122.861 120.570 -0.004 0.000 2.441 177 I HA 0.395 4.565 4.170 0.000 0.000 0.295 177 I C -0.314 175.807 176.117 0.007 0.000 0.994 177 I CA -1.136 60.169 61.300 0.009 0.000 1.144 177 I CB 1.701 39.708 38.000 0.012 0.000 1.314 177 I HN 0.237 nan 8.210 nan 0.000 0.445 178 V N 5.186 125.119 119.914 0.031 0.000 2.409 178 V HA 0.447 4.567 4.120 0.000 0.000 0.291 178 V C -0.607 175.529 176.094 0.071 0.000 1.020 178 V CA -0.374 61.954 62.300 0.047 0.000 0.848 178 V CB 1.540 33.413 31.823 0.083 0.000 0.990 178 V HN 0.948 nan 8.190 nan 0.000 0.430 179 D N 2.651 123.044 120.400 -0.012 0.000 2.752 179 D HA 0.275 4.915 4.640 0.000 0.000 0.313 179 D C 0.828 176.858 176.300 -0.450 0.000 1.225 179 D CA -0.705 53.166 54.000 -0.215 0.000 0.976 179 D CB 0.959 41.642 40.800 -0.194 0.000 1.443 179 D HN 0.364 nan 8.370 nan 0.000 0.515 180 K N -0.761 118.969 120.400 -1.116 0.000 2.366 180 K HA -0.148 4.172 4.320 0.000 0.000 0.202 180 K C -0.374 176.141 176.600 -0.141 0.000 1.045 180 K CA 1.109 56.935 56.287 -0.769 0.000 0.934 180 K CB -0.431 31.683 32.500 -0.643 0.000 0.746 180 K HN 0.397 nan 8.250 nan 0.000 0.470 184 I N 1.169 121.661 120.570 -0.130 0.000 2.362 184 I HA 0.612 4.782 4.170 0.000 0.000 0.289 184 I C 0.413 176.499 176.117 -0.051 0.000 0.994 184 I CA -0.582 60.678 61.300 -0.067 0.000 1.158 184 I CB 1.739 39.709 38.000 -0.050 0.000 1.315 184 I HN 0.685 nan 8.210 nan 0.000 0.451 185 R N 4.618 125.098 120.500 -0.034 0.000 2.807 185 R HA 0.721 5.061 4.340 0.000 0.000 0.276 185 R C -1.031 175.262 176.300 -0.013 0.000 0.979 185 R CA -0.976 55.110 56.100 -0.023 0.000 0.928 185 R CB 1.620 31.907 30.300 -0.021 0.000 1.191 185 R HN 0.572 nan 8.270 nan 0.000 0.471 186 Q N 2.081 121.877 119.800 -0.007 0.000 2.307 186 Q HA 0.269 4.609 4.340 0.000 0.000 0.262 186 Q C -0.939 175.072 176.000 0.017 0.000 0.961 186 Q CA -0.902 54.901 55.803 -0.001 0.000 0.882 186 Q CB 1.974 30.710 28.738 -0.003 0.000 1.264 186 Q HN 0.604 nan 8.270 nan 0.000 0.446 187 V N 5.417 125.349 119.914 0.030 0.000 2.266 187 V HA -0.063 4.057 4.120 0.000 0.000 0.240 187 V C 0.705 176.847 176.094 0.082 0.000 1.225 187 V CA 0.361 62.703 62.300 0.069 0.000 1.237 187 V CB -0.617 31.279 31.823 0.121 0.000 1.343 187 V HN 0.873 nan 8.190 nan 0.000 0.496 188 D N 2.347 122.782 120.400 0.057 0.000 2.411 188 D HA -0.153 4.487 4.640 0.000 0.000 0.226 188 D C 0.464 176.807 176.300 0.072 0.000 0.988 188 D CA 0.632 54.665 54.000 0.055 0.000 0.938 188 D CB -0.053 40.768 40.800 0.034 0.000 0.883 188 D HN 0.701 nan 8.370 nan 0.000 0.525 189 D N -0.847 119.611 120.400 0.096 0.000 2.443 189 D HA 0.082 4.722 4.640 0.000 0.000 0.281 189 D C -0.802 175.579 176.300 0.134 0.000 1.210 189 D CA -0.779 53.273 54.000 0.088 0.000 0.875 189 D CB -0.481 40.345 40.800 0.043 0.000 1.125 189 D HN 0.116 nan 8.370 nan 0.000 0.503 190 F N 0.744 120.702 119.950 0.013 0.000 2.781 190 F HA 0.143 4.670 4.527 0.000 0.000 0.322 190 F C 1.537 177.348 175.800 0.018 0.000 1.108 190 F CA -0.044 57.966 58.000 0.017 0.000 1.179 190 F CB 0.835 39.848 39.000 0.022 0.000 1.072 190 F HN -0.047 nan 8.300 nan 0.000 0.545 191 Q N 0.978 120.850 119.800 0.121 0.000 2.378 191 Q HA 0.306 4.646 4.340 0.000 0.000 0.205 191 Q C 0.501 176.495 176.000 -0.010 0.000 0.954 191 Q CA 0.987 56.833 55.803 0.072 0.000 0.901 191 Q CB 0.327 29.099 28.738 0.057 0.000 0.981 191 Q HN 0.239 nan 8.270 nan 0.000 0.483 192 A N 0.020 122.802 122.820 -0.064 0.000 3.024 192 A HA 0.174 4.494 4.320 0.000 0.000 0.251 192 A C -0.795 176.714 177.584 -0.125 0.000 1.267 192 A CA -0.619 51.362 52.037 -0.093 0.000 1.050 192 A CB -0.041 18.929 19.000 -0.049 0.000 1.400 192 A HN 0.116 nan 8.150 nan 0.000 0.756 193 Q N 0.000 119.662 119.800 -0.230 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.675 55.803 -0.213 0.000 1.022 193 Q CB 0.000 28.536 28.738 -0.336 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481