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 2e75_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATLKKPDLS DPKLRAKLAK GMGHNYYGEP AWPNDLLYVF PVVIMGTFAC DATA SEQUENCE IVALSVLDPA MVGEPADPFA TPLEILPEWY LYPVFQILRS VPNKLLGVLL DATA SEQUENCE MASVPLGLIL VPFIENVNKF QNPFRRPVAT TIFLFGTLVT IWLGIGATFP DATA SEQUENCE LDKTLTLGLF 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 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N -0.887 121.944 122.820 0.018 0.000 5.497 2 A HA 0.049 4.369 4.320 0.000 0.000 0.251 2 A C -0.144 177.452 177.584 0.019 0.000 2.287 2 A CA 0.762 52.811 52.037 0.019 0.000 0.711 2 A CB -2.445 16.572 19.000 0.028 0.000 0.999 2 A HN 1.373 nan 8.150 nan 0.000 0.334 3 T N -0.387 114.184 114.554 0.028 0.000 2.907 3 T HA 0.749 5.099 4.350 0.000 0.000 0.292 3 T C -0.386 174.342 174.700 0.047 0.000 1.043 3 T CA 0.254 62.375 62.100 0.035 0.000 1.003 3 T CB 1.754 70.642 68.868 0.034 0.000 1.084 3 T HN 2.003 nan 8.240 nan 0.000 0.483 4 L N 1.210 122.466 121.223 0.056 0.000 2.565 4 L HA 0.660 5.000 4.340 0.000 0.000 0.261 4 L C -1.607 175.313 176.870 0.083 0.000 0.932 4 L CA -0.678 54.208 54.840 0.075 0.000 0.878 4 L CB 1.955 44.062 42.059 0.080 0.000 1.333 4 L HN 0.746 nan 8.230 nan 0.000 0.409 5 K N 4.816 125.281 120.400 0.109 0.000 2.324 5 K HA 0.528 4.848 4.320 0.000 0.000 0.253 5 K C -1.249 175.449 176.600 0.163 0.000 0.932 5 K CA -0.783 55.574 56.287 0.115 0.000 0.799 5 K CB 2.116 34.685 32.500 0.115 0.000 1.154 5 K HN 0.663 nan 8.250 nan 0.000 0.425 6 K N 3.167 123.639 120.400 0.120 0.000 2.098 6 K HA 0.295 4.615 4.320 0.000 0.000 0.244 6 K C -2.198 174.438 176.600 0.060 0.000 1.014 6 K CA -1.835 54.512 56.287 0.100 0.000 0.917 6 K CB 0.670 33.194 32.500 0.041 0.000 1.072 6 K HN 0.500 nan 8.250 nan 0.000 0.477 7 P HA -0.165 nan 4.420 nan 0.000 0.275 7 P C -0.859 176.387 177.300 -0.091 0.000 1.271 7 P CA 0.566 63.533 63.100 -0.222 0.000 0.861 7 P CB 0.331 31.809 31.700 -0.370 0.000 1.071 8 D N -0.288 120.048 120.400 -0.107 0.000 2.363 8 D HA 0.162 4.802 4.640 0.000 0.000 0.258 8 D C 0.168 176.414 176.300 -0.090 0.000 1.259 8 D CA -0.152 53.805 54.000 -0.072 0.000 0.921 8 D CB -0.307 40.459 40.800 -0.058 0.000 1.201 8 D HN 0.048 nan 8.370 nan 0.000 0.524 9 L N 1.598 122.773 121.223 -0.080 0.000 2.610 9 L HA 0.016 4.356 4.340 0.000 0.000 0.232 9 L C 2.284 179.116 176.870 -0.064 0.000 1.149 9 L CA 0.496 55.288 54.840 -0.081 0.000 0.872 9 L CB -0.217 41.796 42.059 -0.078 0.000 0.992 9 L HN 0.275 nan 8.230 nan 0.000 0.447 10 S N -2.066 113.602 115.700 -0.054 0.000 2.383 10 S HA -0.138 4.332 4.470 0.000 0.000 0.227 10 S C 1.079 175.644 174.600 -0.058 0.000 1.026 10 S CA 0.269 58.441 58.200 -0.047 0.000 0.981 10 S CB -0.340 62.839 63.200 -0.035 0.000 0.818 10 S HN 0.378 nan 8.310 nan 0.000 0.472 11 D N 3.829 124.184 120.400 -0.076 0.000 2.356 11 D HA 0.138 4.779 4.640 0.000 0.000 0.272 11 D C -1.875 174.363 176.300 -0.103 0.000 1.337 11 D CA -1.562 52.382 54.000 -0.094 0.000 0.970 11 D CB 1.083 41.806 40.800 -0.129 0.000 1.092 11 D HN 0.125 nan 8.370 nan 0.000 0.516 12 P HA -0.090 nan 4.420 nan 0.000 0.228 12 P C 0.805 178.060 177.300 -0.074 0.000 1.151 12 P CA 0.978 64.039 63.100 -0.065 0.000 0.770 12 P CB 0.461 32.133 31.700 -0.047 0.000 0.786 13 K N -0.984 119.357 120.400 -0.098 0.000 2.056 13 K HA -0.000 4.320 4.320 0.000 0.000 0.205 13 K C 1.798 178.301 176.600 -0.162 0.000 1.035 13 K CA 0.448 56.670 56.287 -0.108 0.000 0.955 13 K CB -1.093 31.344 32.500 -0.106 0.000 0.769 13 K HN -0.045 nan 8.250 nan 0.000 0.447 14 L N 2.439 123.500 121.223 -0.271 0.000 2.064 14 L HA -0.280 4.061 4.340 0.000 0.000 0.216 14 L C 2.004 178.761 176.870 -0.187 0.000 1.077 14 L CA 1.757 56.390 54.840 -0.345 0.000 0.766 14 L CB -0.459 41.384 42.059 -0.359 0.000 0.890 14 L HN 0.143 nan 8.230 nan 0.000 0.435 15 R N -0.684 119.733 120.500 -0.139 0.000 2.088 15 R HA -0.131 4.210 4.340 0.000 0.000 0.232 15 R C 2.049 178.304 176.300 -0.074 0.000 1.136 15 R CA 1.665 57.708 56.100 -0.094 0.000 0.926 15 R CB -0.915 29.340 30.300 -0.074 0.000 0.837 15 R HN 0.510 nan 8.270 nan 0.000 0.429 16 A N 1.139 123.920 122.820 -0.065 0.000 2.209 16 A HA -0.054 4.266 4.320 0.000 0.000 0.212 16 A C 1.749 179.312 177.584 -0.034 0.000 1.158 16 A CA 0.819 52.831 52.037 -0.041 0.000 0.742 16 A CB -0.080 18.901 19.000 -0.032 0.000 0.790 16 A HN 0.128 nan 8.150 nan 0.000 0.472 17 K N -0.149 120.221 120.400 -0.050 0.000 1.991 17 K HA 0.069 4.389 4.320 0.000 0.000 0.208 17 K C 1.777 178.349 176.600 -0.047 0.000 1.038 17 K CA 0.854 57.124 56.287 -0.027 0.000 0.943 17 K CB -0.822 31.673 32.500 -0.009 0.000 0.736 17 K HN 0.440 nan 8.250 nan 0.000 0.440 18 L N 1.030 122.199 121.223 -0.089 0.000 2.198 18 L HA -0.325 4.015 4.340 0.000 0.000 0.218 18 L C 2.396 179.243 176.870 -0.038 0.000 1.084 18 L CA 1.687 56.465 54.840 -0.104 0.000 0.779 18 L CB -0.436 41.568 42.059 -0.091 0.000 0.890 18 L HN 0.289 nan 8.230 nan 0.000 0.439 19 A N 0.066 122.868 122.820 -0.029 0.000 1.943 19 A HA -0.104 4.216 4.320 0.000 0.000 0.213 19 A C 1.986 179.570 177.584 -0.000 0.000 1.181 19 A CA 1.053 53.084 52.037 -0.011 0.000 0.653 19 A CB -0.121 18.868 19.000 -0.017 0.000 0.833 19 A HN 0.528 nan 8.150 nan 0.000 0.451 20 K N -1.223 119.176 120.400 -0.001 0.000 2.437 20 K HA 0.411 4.732 4.320 0.000 0.000 0.198 20 K C 0.556 177.170 176.600 0.024 0.000 1.024 20 K CA 0.520 56.813 56.287 0.011 0.000 1.148 20 K CB -0.032 32.474 32.500 0.011 0.000 0.860 20 K HN 0.685 nan 8.250 nan 0.000 0.515 21 G N 1.345 110.162 108.800 0.028 0.000 2.338 21 G HA2 -0.109 3.851 3.960 0.000 0.000 0.115 21 G HA3 -0.109 3.851 3.960 0.000 0.000 0.115 21 G C -0.144 174.809 174.900 0.089 0.000 1.053 21 G CA -0.188 44.953 45.100 0.067 0.000 0.733 21 G HN 0.267 nan 8.290 nan 0.000 0.482 22 M N -0.233 119.343 119.600 -0.039 0.000 5.942 22 M HA 0.184 4.664 4.480 0.000 0.000 0.699 22 M C 0.847 177.085 176.300 -0.104 0.000 2.491 22 M CA 0.606 55.872 55.300 -0.058 0.000 0.176 22 M CB 0.168 32.780 32.600 0.019 0.000 1.414 22 M HN 0.594 nan 8.290 nan 0.000 0.743 23 G N -1.037 107.581 108.800 -0.303 0.000 3.805 23 G HA2 0.161 4.121 3.960 0.000 0.000 0.290 23 G HA3 0.161 4.121 3.960 0.000 0.000 0.290 23 G C 0.517 175.613 174.900 0.327 0.000 1.077 23 G CA -0.108 45.088 45.100 0.160 0.000 0.852 23 G HN 0.474 nan 8.290 nan 0.000 0.531 24 H N 0.934 120.179 119.070 0.291 0.000 2.547 24 H HA -0.017 4.539 4.556 0.000 0.000 0.272 24 H C 1.261 176.528 175.328 -0.101 0.000 0.989 24 H CA 0.807 56.980 56.048 0.209 0.000 1.214 24 H CB 0.304 30.130 29.762 0.106 0.000 1.389 24 H HN 0.638 nan 8.280 nan 0.000 0.577 25 N N -0.719 117.989 118.700 0.014 0.000 2.558 25 N HA -0.007 4.733 4.740 0.000 0.000 0.281 25 N C -0.454 174.952 175.510 -0.175 0.000 1.219 25 N CA -0.157 52.811 53.050 -0.137 0.000 0.942 25 N CB 0.055 38.440 38.487 -0.170 0.000 1.241 25 N HN 0.164 nan 8.380 nan 0.000 0.511 26 Y N 0.161 120.543 120.300 0.137 0.000 2.500 26 Y HA 0.217 4.767 4.550 0.000 0.000 0.246 26 Y C -0.328 175.742 175.900 0.283 0.000 1.146 26 Y CA -0.716 57.499 58.100 0.192 0.000 1.230 26 Y CB 0.326 38.902 38.460 0.193 0.000 1.214 26 Y HN 0.241 nan 8.280 nan 0.000 0.526 27 Y N -2.319 118.101 120.300 0.201 0.000 2.588 27 Y HA 0.904 5.454 4.550 0.000 0.000 0.343 27 Y C 0.209 176.176 175.900 0.111 0.000 1.065 27 Y CA -1.250 56.934 58.100 0.141 0.000 1.038 27 Y CB 1.580 40.119 38.460 0.132 0.000 1.297 27 Y HN 0.004 nan 8.280 nan 0.000 0.467 28 G N 0.952 109.822 108.800 0.117 0.000 2.270 28 G HA2 0.061 4.021 3.960 0.000 0.000 0.268 28 G HA3 0.061 4.021 3.960 0.000 0.000 0.268 28 G C -1.340 173.590 174.900 0.050 0.000 1.312 28 G CA -0.554 44.565 45.100 0.031 0.000 1.050 28 G HN 1.179 nan 8.290 nan 0.000 0.474 29 E N 1.615 121.834 120.200 0.033 0.000 2.398 29 E HA 0.401 4.752 4.350 0.000 0.000 0.263 29 E C -1.897 174.730 176.600 0.044 0.000 1.046 29 E CA -0.765 55.661 56.400 0.044 0.000 0.908 29 E CB 0.789 30.515 29.700 0.043 0.000 0.963 29 E HN 0.378 nan 8.360 nan 0.000 0.431 30 P HA -0.048 nan 4.420 nan 0.000 0.266 30 P C -0.283 177.056 177.300 0.064 0.000 1.195 30 P CA 0.147 63.289 63.100 0.070 0.000 0.768 30 P CB 1.294 33.049 31.700 0.091 0.000 0.838 31 A N 3.584 126.441 122.820 0.062 0.000 1.975 31 A HA -0.018 4.302 4.320 0.000 0.000 0.215 31 A C 1.270 178.905 177.584 0.085 0.000 1.170 31 A CA 0.025 52.087 52.037 0.042 0.000 0.656 31 A CB -0.746 18.255 19.000 0.001 0.000 0.821 31 A HN 0.711 nan 8.150 nan 0.000 0.449 32 W N 1.285 122.537 121.300 -0.081 0.000 1.589 32 W HA 0.024 4.685 4.660 0.000 0.000 0.355 32 W C -1.310 175.193 176.519 -0.026 0.000 1.652 32 W CA -0.399 56.895 57.345 -0.084 0.000 1.851 32 W CB 0.046 29.466 29.460 -0.066 0.000 1.476 32 W HN 0.110 nan 8.180 nan 0.000 0.789 33 P HA -0.467 nan 4.420 nan 0.000 0.233 33 P C 0.936 177.962 177.300 -0.456 0.000 0.771 33 P CA 2.938 65.469 63.100 -0.949 0.000 1.081 33 P CB -0.657 30.959 31.700 -0.140 0.000 0.741 34 N N -0.690 118.053 118.700 0.072 0.000 1.770 34 N HA -0.299 4.442 4.740 0.000 0.000 0.139 34 N C 1.172 176.736 175.510 0.090 0.000 0.246 34 N CA 2.707 55.822 53.050 0.109 0.000 1.362 34 N CB -1.576 36.942 38.487 0.052 0.000 1.285 34 N HN 0.308 nan 8.380 nan 0.000 0.429 35 D N 0.365 120.770 120.400 0.008 0.000 2.468 35 D HA 0.219 4.859 4.640 0.000 0.000 0.243 35 D C 2.329 178.624 176.300 -0.008 0.000 0.994 35 D CA 0.455 54.519 54.000 0.107 0.000 0.932 35 D CB -0.295 40.628 40.800 0.205 0.000 1.078 35 D HN 0.250 nan 8.370 nan 0.000 0.473 36 L N 0.768 121.721 121.223 -0.450 0.000 1.956 36 L HA -0.148 4.192 4.340 0.000 0.000 0.216 36 L C 2.528 179.097 176.870 -0.500 0.000 1.073 36 L CA 1.173 55.523 54.840 -0.817 0.000 0.762 36 L CB -0.597 41.154 42.059 -0.514 0.000 0.889 36 L HN 0.077 nan 8.230 nan 0.000 0.433 37 L N -2.365 118.391 121.223 -0.779 0.000 2.554 37 L HA -0.100 4.240 4.340 0.000 0.000 0.226 37 L C 1.742 178.123 176.870 -0.815 0.000 1.137 37 L CA 0.829 55.128 54.840 -0.901 0.000 0.863 37 L CB 0.027 41.181 42.059 -1.507 0.000 0.985 37 L HN 0.164 nan 8.230 nan 0.000 0.451 38 Y N -2.020 118.179 120.300 -0.169 0.000 2.607 38 Y HA 0.115 4.665 4.550 0.000 0.000 0.276 38 Y C 2.121 178.031 175.900 0.017 0.000 1.117 38 Y CA 0.789 58.844 58.100 -0.076 0.000 1.273 38 Y CB 0.286 38.695 38.460 -0.085 0.000 1.282 38 Y HN 0.032 nan 8.280 nan 0.000 0.514 39 V N -2.253 117.797 119.914 0.225 0.000 3.431 39 V HA 0.006 4.126 4.120 0.000 0.000 0.253 39 V C 1.683 177.877 176.094 0.167 0.000 1.184 39 V CA 0.571 62.981 62.300 0.184 0.000 1.104 39 V CB -0.606 31.305 31.823 0.147 0.000 0.799 39 V HN 0.174 nan 8.190 nan 0.000 0.462 40 F N 1.726 121.661 119.950 -0.025 0.000 2.063 40 F HA -0.029 4.498 4.527 0.000 0.000 0.298 40 F C 0.202 175.992 175.800 -0.017 0.000 1.109 40 F CA 2.878 60.864 58.000 -0.023 0.000 1.212 40 F CB -2.178 36.801 39.000 -0.035 0.000 0.973 40 F HN 0.306 nan 8.300 nan 0.000 0.480 41 P HA -0.138 nan 4.420 nan 0.000 0.216 41 P C 1.966 179.296 177.300 0.050 0.000 1.150 41 P CA 1.505 64.649 63.100 0.073 0.000 0.837 41 P CB -0.015 31.712 31.700 0.045 0.000 0.786 42 V N -0.361 119.585 119.914 0.054 0.000 2.237 42 V HA -0.231 3.889 4.120 0.000 0.000 0.245 42 V C 2.444 178.541 176.094 0.005 0.000 1.046 42 V CA 1.994 64.314 62.300 0.032 0.000 1.007 42 V CB -1.447 30.395 31.823 0.033 0.000 0.638 42 V HN -0.040 nan 8.190 nan 0.000 0.445 43 V N -0.139 119.750 119.914 -0.042 0.000 2.231 43 V HA -0.325 3.796 4.120 0.000 0.000 0.248 43 V C 2.177 178.257 176.094 -0.024 0.000 1.054 43 V CA 2.410 64.666 62.300 -0.074 0.000 1.015 43 V CB -0.669 31.043 31.823 -0.184 0.000 0.638 43 V HN 0.395 nan 8.190 nan 0.000 0.444 44 I N -0.887 119.678 120.570 -0.007 0.000 2.043 44 I HA -0.418 3.752 4.170 0.000 0.000 0.231 44 I C 2.614 178.777 176.117 0.077 0.000 1.024 44 I CA 2.579 63.898 61.300 0.031 0.000 1.309 44 I CB -0.342 37.676 38.000 0.030 0.000 1.030 44 I HN 0.250 nan 8.210 nan 0.000 0.389 45 M N 0.142 119.782 119.600 0.066 0.000 2.116 45 M HA -0.278 4.202 4.480 0.000 0.000 0.255 45 M C 2.126 178.511 176.300 0.141 0.000 1.075 45 M CA 2.412 57.776 55.300 0.107 0.000 1.087 45 M CB -0.756 31.883 32.600 0.064 0.000 1.340 45 M HN 0.526 nan 8.290 nan 0.000 0.402 46 G N -1.062 107.786 108.800 0.080 0.000 2.514 46 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 46 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 46 G C 1.274 176.216 174.900 0.071 0.000 1.198 46 G CA 1.611 46.746 45.100 0.059 0.000 0.780 46 G HN 0.465 nan 8.290 nan 0.000 0.565 47 T N 1.016 115.614 114.554 0.073 0.000 2.684 47 T HA -0.155 4.195 4.350 0.000 0.000 0.267 47 T C 1.910 176.677 174.700 0.112 0.000 1.036 47 T CA 1.218 63.360 62.100 0.071 0.000 1.148 47 T CB -0.352 68.555 68.868 0.066 0.000 0.863 47 T HN 0.145 nan 8.240 nan 0.000 0.436 48 F N 2.552 122.501 119.950 -0.001 0.000 2.021 48 F HA -0.230 4.297 4.527 0.000 0.000 0.297 48 F C 2.609 178.411 175.800 0.003 0.000 1.152 48 F CA 1.277 59.279 58.000 0.004 0.000 1.201 48 F CB -1.351 37.652 39.000 0.005 0.000 0.951 48 F HN 0.187 nan 8.300 nan 0.000 0.504 49 A N -0.310 122.501 122.820 -0.015 0.000 1.894 49 A HA -0.359 3.961 4.320 0.000 0.000 0.220 49 A C 2.491 179.985 177.584 -0.150 0.000 1.237 49 A CA 2.569 54.539 52.037 -0.111 0.000 0.660 49 A CB -1.739 17.274 19.000 0.022 0.000 0.835 49 A HN 0.655 nan 8.150 nan 0.000 0.461 50 C N -0.352 118.899 119.300 -0.081 0.000 2.376 50 C HA -0.183 4.278 4.460 0.000 0.000 0.275 50 C C 2.606 177.527 174.990 -0.116 0.000 1.200 50 C CA 1.110 60.081 59.018 -0.078 0.000 1.756 50 C CB -1.457 26.258 27.740 -0.042 0.000 2.050 50 C HN 0.633 nan 8.230 nan 0.000 0.460 51 I N 0.740 121.223 120.570 -0.144 0.000 2.163 51 I HA -0.188 3.982 4.170 0.000 0.000 0.243 51 I C 2.472 178.449 176.117 -0.233 0.000 1.085 51 I CA 1.582 62.788 61.300 -0.157 0.000 1.347 51 I CB -1.367 36.545 38.000 -0.147 0.000 1.044 51 I HN 0.201 nan 8.210 nan 0.000 0.408 52 V N 1.733 121.396 119.914 -0.419 0.000 2.231 52 V HA -0.349 3.771 4.120 0.000 0.000 0.248 52 V C 2.935 178.914 176.094 -0.193 0.000 1.054 52 V CA 2.384 64.455 62.300 -0.382 0.000 1.015 52 V CB -1.282 30.250 31.823 -0.485 0.000 0.638 52 V HN 0.531 nan 8.190 nan 0.000 0.444 53 A N -0.552 122.174 122.820 -0.157 0.000 1.877 53 A HA -0.162 4.158 4.320 0.000 0.000 0.216 53 A C 2.276 179.815 177.584 -0.075 0.000 1.186 53 A CA 1.889 53.871 52.037 -0.093 0.000 0.620 53 A CB -0.645 18.311 19.000 -0.073 0.000 0.822 53 A HN 0.449 nan 8.150 nan 0.000 0.443 54 L N -0.289 120.887 121.223 -0.078 0.000 2.021 54 L HA -0.252 4.088 4.340 0.000 0.000 0.215 54 L C 2.867 179.706 176.870 -0.052 0.000 1.074 54 L CA 2.224 57.029 54.840 -0.058 0.000 0.760 54 L CB -0.674 41.354 42.059 -0.052 0.000 0.889 54 L HN 0.413 nan 8.230 nan 0.000 0.433 55 S N -0.893 114.767 115.700 -0.067 0.000 2.356 55 S HA -0.145 4.325 4.470 0.000 0.000 0.223 55 S C 1.904 176.479 174.600 -0.042 0.000 1.032 55 S CA 1.150 59.319 58.200 -0.051 0.000 1.005 55 S CB -0.110 63.050 63.200 -0.066 0.000 0.867 55 S HN 0.210 nan 8.310 nan 0.000 0.449 56 V N 2.107 121.991 119.914 -0.051 0.000 2.427 56 V HA -0.087 4.033 4.120 0.000 0.000 0.248 56 V C 1.987 178.064 176.094 -0.029 0.000 1.051 56 V CA 1.343 63.620 62.300 -0.037 0.000 1.048 56 V CB -0.571 31.228 31.823 -0.040 0.000 0.666 56 V HN 0.441 nan 8.190 nan 0.000 0.456 57 L N -0.549 120.655 121.223 -0.031 0.000 2.270 57 L HA 0.132 4.472 4.340 0.000 0.000 0.210 57 L C 0.758 177.615 176.870 -0.022 0.000 1.104 57 L CA 0.881 55.706 54.840 -0.025 0.000 0.804 57 L CB -0.068 41.975 42.059 -0.026 0.000 0.937 57 L HN 0.359 nan 8.230 nan 0.000 0.450 58 D N 0.643 121.029 120.400 -0.023 0.000 2.363 58 D HA 0.240 4.880 4.640 0.000 0.000 0.258 58 D C -2.371 173.919 176.300 -0.016 0.000 1.259 58 D CA -1.786 52.203 54.000 -0.018 0.000 0.921 58 D CB 1.629 42.418 40.800 -0.018 0.000 1.201 58 D HN -0.085 nan 8.370 nan 0.000 0.524 59 P HA 0.393 nan 4.420 nan 0.000 0.318 59 P C -0.768 176.528 177.300 -0.006 0.000 1.309 59 P CA -0.587 62.507 63.100 -0.011 0.000 0.736 59 P CB 0.595 32.288 31.700 -0.010 0.000 1.440 60 A N 0.074 122.892 122.820 -0.004 0.000 2.256 60 A HA 0.511 4.831 4.320 0.000 0.000 0.317 60 A C 0.324 177.907 177.584 -0.000 0.000 1.318 60 A CA -0.718 51.319 52.037 0.000 0.000 0.894 60 A CB -0.216 18.786 19.000 0.003 0.000 1.165 60 A HN 0.570 nan 8.150 nan 0.000 0.525 61 M N 2.905 122.505 119.600 -0.001 0.000 2.114 61 M HA 0.455 4.935 4.480 0.000 0.000 0.293 61 M C -1.016 175.282 176.300 -0.002 0.000 1.201 61 M CA 0.055 55.354 55.300 -0.002 0.000 1.107 61 M CB 0.793 33.391 32.600 -0.003 0.000 1.405 61 M HN 0.350 nan 8.290 nan 0.000 0.486 62 V N 2.602 122.514 119.914 -0.004 0.000 2.378 62 V HA 0.465 4.585 4.120 0.000 0.000 0.288 62 V C 0.743 176.834 176.094 -0.006 0.000 1.016 62 V CA -0.743 61.554 62.300 -0.005 0.000 0.840 62 V CB 0.603 32.423 31.823 -0.005 0.000 0.994 62 V HN 1.034 nan 8.190 nan 0.000 0.431 63 G N 3.927 112.723 108.800 -0.006 0.000 2.631 63 G HA2 0.347 4.307 3.960 0.000 0.000 0.271 63 G HA3 0.347 4.307 3.960 0.000 0.000 0.271 63 G C -0.206 174.689 174.900 -0.009 0.000 1.302 63 G CA -0.410 44.685 45.100 -0.008 0.000 1.002 63 G HN 0.761 nan 8.290 nan 0.000 0.519 64 E N 0.154 120.349 120.200 -0.009 0.000 2.319 64 E HA 0.353 4.703 4.350 0.000 0.000 0.268 64 E C -2.251 174.341 176.600 -0.013 0.000 1.050 64 E CA -1.406 54.988 56.400 -0.011 0.000 0.878 64 E CB 0.253 29.946 29.700 -0.011 0.000 1.066 64 E HN 0.145 nan 8.360 nan 0.000 0.406 65 P HA -0.184 nan 4.420 nan 0.000 0.255 65 P C -1.089 176.199 177.300 -0.021 0.000 1.114 65 P CA 0.640 63.728 63.100 -0.020 0.000 0.765 65 P CB 0.028 31.714 31.700 -0.024 0.000 0.694 66 A N 3.180 125.988 122.820 -0.020 0.000 2.440 66 A HA 0.274 4.594 4.320 0.000 0.000 0.251 66 A C 0.322 177.888 177.584 -0.030 0.000 1.089 66 A CA 0.131 52.158 52.037 -0.017 0.000 0.779 66 A CB 0.170 19.162 19.000 -0.013 0.000 1.022 66 A HN 0.502 nan 8.150 nan 0.000 0.492 67 D N 2.649 123.035 120.400 -0.024 0.000 2.542 67 D HA 0.399 5.039 4.640 0.000 0.000 0.252 67 D C -2.119 174.186 176.300 0.008 0.000 1.222 67 D CA -1.407 52.567 54.000 -0.044 0.000 0.895 67 D CB 1.917 42.697 40.800 -0.032 0.000 1.207 67 D HN 0.246 nan 8.370 nan 0.000 0.558 68 P HA 0.160 nan 4.420 nan 0.000 0.255 68 P C 0.879 178.431 177.300 0.421 0.000 1.248 68 P CA 0.140 63.326 63.100 0.144 0.000 0.807 68 P CB 0.052 31.819 31.700 0.111 0.000 1.150 69 F N -0.216 119.734 119.950 0.001 0.000 2.695 69 F HA 0.422 4.949 4.527 0.001 0.000 0.303 69 F C 0.899 176.699 175.800 0.001 0.000 1.091 69 F CA -0.694 57.307 58.000 0.001 0.000 1.300 69 F CB 0.578 39.578 39.000 0.001 0.000 1.071 69 F HN -0.138 nan 8.300 nan 0.000 0.578 70 A N 1.172 124.102 122.820 0.183 0.000 2.323 70 A HA 0.484 4.805 4.320 0.000 0.000 0.305 70 A C -0.099 177.525 177.584 0.068 0.000 1.275 70 A CA -0.400 51.699 52.037 0.104 0.000 0.804 70 A CB 0.129 19.172 19.000 0.072 0.000 1.152 70 A HN 0.030 nan 8.150 nan 0.000 0.487 71 T N 4.265 118.853 114.554 0.057 0.000 2.884 71 T HA 0.408 4.758 4.350 0.000 0.000 0.298 71 T C -2.112 172.605 174.700 0.029 0.000 0.998 71 T CA -0.423 61.701 62.100 0.041 0.000 1.124 71 T CB 0.304 69.193 68.868 0.035 0.000 0.931 71 T HN 0.495 nan 8.240 nan 0.000 0.531 72 P HA 0.239 nan 4.420 nan 0.000 0.269 72 P C -0.981 176.328 177.300 0.014 0.000 1.217 72 P CA -0.476 62.631 63.100 0.013 0.000 0.783 72 P CB 0.236 31.940 31.700 0.007 0.000 0.898 73 L N -0.828 120.400 121.223 0.008 0.000 2.341 73 L HA 0.725 5.065 4.340 0.000 0.000 0.278 73 L C -0.320 176.550 176.870 0.001 0.000 1.005 73 L CA -1.123 53.721 54.840 0.007 0.000 0.818 73 L CB 1.270 43.330 42.059 0.002 0.000 1.259 73 L HN 0.610 nan 8.230 nan 0.000 0.418 74 E N 3.958 124.159 120.200 0.003 0.000 7.334 74 E HA -0.136 4.214 4.350 0.000 0.000 0.208 74 E C -1.145 175.453 176.600 -0.004 0.000 0.948 74 E CA 0.654 57.051 56.400 -0.005 0.000 1.626 74 E CB -0.685 29.005 29.700 -0.016 0.000 0.908 74 E HN 1.091 nan 8.360 nan 0.000 0.271 75 I N 3.653 124.220 120.570 -0.005 0.000 2.538 75 I HA 0.358 4.528 4.170 0.000 0.000 0.248 75 I C -2.379 173.701 176.117 -0.063 0.000 1.403 75 I CA -0.740 60.548 61.300 -0.020 0.000 1.312 75 I CB 0.318 38.318 38.000 -0.000 0.000 1.684 75 I HN 0.457 nan 8.210 nan 0.000 0.417 76 L N 9.387 130.554 121.223 -0.093 0.000 2.438 76 L HA 0.780 5.120 4.340 0.000 0.000 0.270 76 L C -2.084 174.691 176.870 -0.158 0.000 0.972 76 L CA -1.074 53.678 54.840 -0.146 0.000 0.831 76 L CB 1.840 43.904 42.059 0.008 0.000 1.273 76 L HN 0.435 nan 8.230 nan 0.000 0.405 77 P HA 0.213 nan 4.420 nan 0.000 0.282 77 P C -0.656 176.495 177.300 -0.247 0.000 1.286 77 P CA -0.474 62.472 63.100 -0.256 0.000 0.777 77 P CB 0.568 32.078 31.700 -0.318 0.000 1.184 78 E N -0.863 119.085 120.200 -0.420 0.000 2.816 78 E HA -0.002 4.348 4.350 0.000 0.000 0.260 78 E C 1.127 177.068 176.600 -1.098 0.000 1.414 78 E CA -0.540 55.486 56.400 -0.623 0.000 1.074 78 E CB -0.216 29.149 29.700 -0.559 0.000 1.123 78 E HN 0.560 nan 8.360 nan 0.000 0.664 79 W N 1.556 122.149 121.300 -1.177 0.000 2.378 79 W HA -0.210 4.450 4.660 0.000 0.000 0.313 79 W C 1.917 177.829 176.519 -1.012 0.000 1.197 79 W CA 1.355 57.913 57.345 -1.312 0.000 1.304 79 W CB -1.186 27.899 29.460 -0.625 0.000 1.148 79 W HN 0.654 nan 8.180 nan 0.000 0.494 80 Y N -0.005 119.241 120.300 -1.757 0.000 2.680 80 Y HA 0.165 4.716 4.550 0.000 0.000 0.303 80 Y C 1.563 177.181 175.900 -0.470 0.000 1.166 80 Y CA 0.074 57.552 58.100 -1.038 0.000 1.344 80 Y CB -1.322 36.312 38.460 -1.377 0.000 1.002 80 Y HN 0.092 nan 8.280 nan 0.000 0.537 81 L N -0.508 120.416 121.223 -0.498 0.000 2.628 81 L HA 0.062 4.402 4.340 0.000 0.000 0.229 81 L C 1.175 178.073 176.870 0.047 0.000 1.137 81 L CA 0.281 55.040 54.840 -0.135 0.000 0.909 81 L CB -0.669 41.292 42.059 -0.163 0.000 1.137 81 L HN 0.386 nan 8.230 nan 0.000 0.470 82 Y N 1.073 121.418 120.300 0.074 0.000 2.092 82 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 82 Y C 0.093 176.110 175.900 0.196 0.000 1.126 82 Y CA 0.431 58.636 58.100 0.174 0.000 1.111 82 Y CB -1.635 36.925 38.460 0.168 0.000 0.987 82 Y HN 0.177 nan 8.280 nan 0.000 0.489 83 P HA -0.265 nan 4.420 nan 0.000 0.219 83 P C 1.754 179.160 177.300 0.177 0.000 1.159 83 P CA 2.302 65.520 63.100 0.196 0.000 0.944 83 P CB -0.221 31.577 31.700 0.163 0.000 0.792 84 V N -1.284 118.736 119.914 0.178 0.000 2.407 84 V HA -0.252 3.868 4.120 0.000 0.000 0.248 84 V C 2.254 178.472 176.094 0.207 0.000 1.055 84 V CA 1.796 64.191 62.300 0.159 0.000 1.049 84 V CB -1.432 30.481 31.823 0.150 0.000 0.662 84 V HN 0.065 nan 8.190 nan 0.000 0.455 85 F N 0.686 120.684 119.950 0.080 0.000 2.091 85 F HA -0.345 4.183 4.527 0.001 0.000 0.299 85 F C 2.684 178.513 175.800 0.048 0.000 1.103 85 F CA 2.143 60.186 58.000 0.073 0.000 1.228 85 F CB -0.030 39.041 39.000 0.119 0.000 0.984 85 F HN 0.170 nan 8.300 nan 0.000 0.477 86 Q N 1.528 121.290 119.800 -0.063 0.000 1.895 86 Q HA -0.249 4.092 4.340 0.000 0.000 0.217 86 Q C 2.076 177.980 176.000 -0.160 0.000 1.003 86 Q CA 2.634 58.315 55.803 -0.203 0.000 0.871 86 Q CB -1.060 27.630 28.738 -0.081 0.000 0.941 86 Q HN 0.601 nan 8.270 nan 0.000 0.421 87 I N 0.068 120.615 120.570 -0.039 0.000 2.419 87 I HA -0.433 3.737 4.170 0.000 0.000 0.229 87 I C 2.387 178.486 176.117 -0.030 0.000 0.948 87 I CA 2.040 63.337 61.300 -0.006 0.000 1.247 87 I CB -1.134 36.890 38.000 0.041 0.000 0.956 87 I HN 0.308 nan 8.210 nan 0.000 0.388 88 L N 0.716 121.935 121.223 -0.007 0.000 2.064 88 L HA -0.275 4.065 4.340 0.000 0.000 0.216 88 L C 2.917 179.753 176.870 -0.057 0.000 1.077 88 L CA 2.625 57.467 54.840 0.004 0.000 0.766 88 L CB -0.442 41.665 42.059 0.080 0.000 0.890 88 L HN 0.342 nan 8.230 nan 0.000 0.435 89 R N -1.289 119.101 120.500 -0.184 0.000 2.112 89 R HA 0.057 4.397 4.340 0.000 0.000 0.216 89 R C 0.864 177.071 176.300 -0.155 0.000 1.080 89 R CA 0.998 56.960 56.100 -0.230 0.000 0.996 89 R CB -0.411 29.554 30.300 -0.557 0.000 0.902 89 R HN 0.382 nan 8.270 nan 0.000 0.449 90 S N 0.407 116.017 115.700 -0.151 0.000 2.514 90 S HA 0.537 5.008 4.470 0.000 0.000 0.179 90 S C -0.688 173.883 174.600 -0.049 0.000 1.409 90 S CA -0.706 57.434 58.200 -0.100 0.000 1.138 90 S CB 1.163 64.290 63.200 -0.121 0.000 1.217 90 S HN 0.042 nan 8.310 nan 0.000 0.493 91 V N 3.247 123.143 119.914 -0.030 0.000 2.857 91 V HA 0.313 4.434 4.120 0.000 0.000 0.267 91 V C -2.496 173.597 176.094 -0.002 0.000 1.193 91 V CA -0.940 61.357 62.300 -0.005 0.000 0.933 91 V CB 2.488 34.313 31.823 0.004 0.000 1.073 91 V HN 0.439 nan 8.190 nan 0.000 0.479 92 P HA 0.137 nan 4.420 nan 0.000 0.268 92 P C -0.030 177.273 177.300 0.005 0.000 1.329 92 P CA 0.222 63.322 63.100 -0.001 0.000 0.899 92 P CB 0.208 31.908 31.700 -0.001 0.000 1.378 93 N N 0.746 119.451 118.700 0.009 0.000 2.408 93 N HA 0.135 4.875 4.740 0.000 0.000 0.280 93 N C 0.511 176.029 175.510 0.013 0.000 1.002 93 N CA -0.305 52.752 53.050 0.011 0.000 0.907 93 N CB 1.797 40.292 38.487 0.013 0.000 1.161 93 N HN -0.333 nan 8.380 nan 0.000 0.488 94 K N 2.344 122.752 120.400 0.014 0.000 2.103 94 K HA -0.042 4.278 4.320 0.000 0.000 0.207 94 K C 1.730 178.342 176.600 0.020 0.000 1.048 94 K CA 1.119 57.416 56.287 0.017 0.000 0.930 94 K CB -0.013 32.497 32.500 0.018 0.000 0.716 94 K HN 0.558 nan 8.250 nan 0.000 0.444 95 L N 0.541 121.776 121.223 0.019 0.000 2.093 95 L HA -0.129 4.211 4.340 0.000 0.000 0.208 95 L C 1.937 178.821 176.870 0.023 0.000 1.085 95 L CA 0.869 55.721 54.840 0.021 0.000 0.755 95 L CB -0.128 41.942 42.059 0.018 0.000 0.904 95 L HN 0.238 nan 8.230 nan 0.000 0.435 96 L N -0.380 120.857 121.223 0.022 0.000 2.089 96 L HA -0.253 4.087 4.340 0.000 0.000 0.213 96 L C 2.378 179.265 176.870 0.029 0.000 1.079 96 L CA 1.915 56.770 54.840 0.025 0.000 0.758 96 L CB -1.319 40.754 42.059 0.024 0.000 0.891 96 L HN 0.480 nan 8.230 nan 0.000 0.433 97 G N -0.851 107.965 108.800 0.027 0.000 2.453 97 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 97 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 97 G C 1.589 176.512 174.900 0.038 0.000 1.201 97 G CA 0.971 46.090 45.100 0.032 0.000 0.784 97 G HN 0.267 nan 8.290 nan 0.000 0.545 98 V N 1.091 121.026 119.914 0.035 0.000 2.252 98 V HA -0.222 3.898 4.120 0.000 0.000 0.249 98 V C 2.858 178.973 176.094 0.035 0.000 1.056 98 V CA 1.810 64.131 62.300 0.035 0.000 1.022 98 V CB -0.840 31.001 31.823 0.031 0.000 0.641 98 V HN 0.323 nan 8.190 nan 0.000 0.445 99 L N -0.847 120.395 121.223 0.032 0.000 1.963 99 L HA -0.273 4.067 4.340 0.000 0.000 0.220 99 L C 2.499 179.392 176.870 0.037 0.000 1.076 99 L CA 2.000 56.859 54.840 0.032 0.000 0.772 99 L CB -0.547 41.529 42.059 0.029 0.000 0.892 99 L HN 0.256 nan 8.230 nan 0.000 0.435 100 L N -1.517 119.729 121.223 0.039 0.000 2.197 100 L HA -0.315 4.025 4.340 0.000 0.000 0.215 100 L C 2.459 179.358 176.870 0.048 0.000 1.095 100 L CA 1.408 56.275 54.840 0.045 0.000 0.764 100 L CB -0.177 41.909 42.059 0.045 0.000 0.897 100 L HN 0.369 nan 8.230 nan 0.000 0.436 101 M N -1.976 117.652 119.600 0.047 0.000 2.191 101 M HA -0.109 4.371 4.480 0.000 0.000 0.262 101 M C 2.431 178.758 176.300 0.044 0.000 1.083 101 M CA 1.509 56.839 55.300 0.050 0.000 1.154 101 M CB -0.171 32.461 32.600 0.052 0.000 1.344 101 M HN 0.281 nan 8.290 nan 0.000 0.431 102 A N 0.376 123.219 122.820 0.039 0.000 1.915 102 A HA -0.267 4.053 4.320 0.000 0.000 0.220 102 A C 2.025 179.633 177.584 0.039 0.000 1.198 102 A CA 2.569 54.627 52.037 0.035 0.000 0.647 102 A CB -1.360 17.659 19.000 0.032 0.000 0.825 102 A HN 0.623 nan 8.150 nan 0.000 0.456 103 S N -0.294 115.431 115.700 0.042 0.000 2.448 103 S HA -0.230 4.240 4.470 0.000 0.000 0.247 103 S C 1.663 176.293 174.600 0.050 0.000 1.033 103 S CA 1.644 59.872 58.200 0.048 0.000 1.003 103 S CB -1.045 62.185 63.200 0.050 0.000 0.786 103 S HN 0.481 nan 8.310 nan 0.000 0.495 104 V N 2.246 122.188 119.914 0.047 0.000 2.239 104 V HA -0.047 4.074 4.120 0.000 0.000 0.242 104 V C -0.346 175.773 176.094 0.042 0.000 1.038 104 V CA 1.166 63.495 62.300 0.048 0.000 1.002 104 V CB -2.171 29.681 31.823 0.048 0.000 0.641 104 V HN 0.294 nan 8.190 nan 0.000 0.449 105 P HA -0.169 nan 4.420 nan 0.000 0.214 105 P C 2.004 179.325 177.300 0.036 0.000 1.169 105 P CA 1.689 64.804 63.100 0.026 0.000 0.908 105 P CB -0.150 31.562 31.700 0.020 0.000 0.791 106 L N -1.065 120.183 121.223 0.042 0.000 1.955 106 L HA -0.170 4.170 4.340 0.000 0.000 0.213 106 L C 2.746 179.652 176.870 0.061 0.000 1.072 106 L CA 2.170 57.041 54.840 0.051 0.000 0.755 106 L CB -2.099 39.989 42.059 0.049 0.000 0.888 106 L HN 0.087 nan 8.230 nan 0.000 0.432 107 G N 0.504 109.341 108.800 0.060 0.000 2.764 107 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 107 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 107 G C 1.496 176.432 174.900 0.060 0.000 1.259 107 G CA 1.349 46.489 45.100 0.066 0.000 0.793 107 G HN 0.238 nan 8.290 nan 0.000 0.633 108 L N 0.593 121.847 121.223 0.052 0.000 2.151 108 L HA -0.215 4.125 4.340 0.000 0.000 0.219 108 L C 2.731 179.609 176.870 0.014 0.000 1.083 108 L CA 1.546 56.408 54.840 0.037 0.000 0.782 108 L CB -0.408 41.672 42.059 0.036 0.000 0.891 108 L HN 0.412 nan 8.230 nan 0.000 0.439 109 I N -1.612 118.975 120.570 0.029 0.000 2.040 109 I HA -0.392 3.778 4.170 0.000 0.000 0.224 109 I C 2.253 178.373 176.117 0.005 0.000 1.038 109 I CA 1.671 62.984 61.300 0.023 0.000 1.330 109 I CB -0.467 37.580 38.000 0.079 0.000 1.076 109 I HN 0.156 nan 8.210 nan 0.000 0.388 110 L N -0.065 121.228 121.223 0.116 0.000 2.255 110 L HA -0.442 3.899 4.340 0.000 0.000 0.236 110 L C 2.444 179.346 176.870 0.052 0.000 1.129 110 L CA 2.168 57.126 54.840 0.196 0.000 0.853 110 L CB -1.579 40.579 42.059 0.166 0.000 0.942 110 L HN 0.275 nan 8.230 nan 0.000 0.451 111 V N -0.807 119.115 119.914 0.013 0.000 2.310 111 V HA -0.335 3.786 4.120 0.000 0.000 0.254 111 V C -0.150 175.872 176.094 -0.120 0.000 1.078 111 V CA 2.966 65.248 62.300 -0.030 0.000 1.104 111 V CB -2.464 29.339 31.823 -0.034 0.000 0.786 111 V HN 0.496 nan 8.190 nan 0.000 0.469 112 P HA -0.027 nan 4.420 nan 0.000 0.236 112 P C 1.281 178.354 177.300 -0.379 0.000 1.177 112 P CA 0.997 63.901 63.100 -0.328 0.000 0.773 112 P CB 0.001 31.463 31.700 -0.395 0.000 0.878 113 F N 0.752 120.709 119.950 0.012 0.000 1.990 113 F HA -0.009 4.518 4.527 0.000 0.000 0.293 113 F C 2.661 178.469 175.800 0.014 0.000 1.244 113 F CA 0.453 58.460 58.000 0.011 0.000 1.153 113 F CB -1.989 37.018 39.000 0.011 0.000 0.975 113 F HN -0.322 nan 8.300 nan 0.000 0.492 114 I N -0.236 120.467 120.570 0.221 0.000 2.705 114 I HA -0.439 3.731 4.170 0.000 0.000 0.229 114 I C 1.960 178.122 176.117 0.075 0.000 0.887 114 I CA 2.158 63.529 61.300 0.119 0.000 1.226 114 I CB -0.490 37.569 38.000 0.097 0.000 0.945 114 I HN 0.367 nan 8.210 nan 0.000 0.391 115 E N -0.031 120.194 120.200 0.042 0.000 2.419 115 E HA -0.014 4.336 4.350 0.000 0.000 0.190 115 E C 0.815 177.428 176.600 0.021 0.000 1.040 115 E CA -0.009 56.409 56.400 0.029 0.000 0.900 115 E CB 0.028 29.734 29.700 0.010 0.000 1.054 115 E HN 0.395 nan 8.360 nan 0.000 0.462 116 N N -0.553 118.167 118.700 0.035 0.000 2.368 116 N HA -0.053 4.687 4.740 0.000 0.000 0.178 116 N C 1.656 177.177 175.510 0.018 0.000 1.076 116 N CA 0.315 53.381 53.050 0.027 0.000 0.889 116 N CB 0.390 38.921 38.487 0.074 0.000 1.040 116 N HN -0.079 nan 8.380 nan 0.000 0.463 117 V N 2.028 121.960 119.914 0.029 0.000 2.250 117 V HA -0.333 3.787 4.120 0.000 0.000 0.250 117 V C 1.298 177.375 176.094 -0.029 0.000 1.039 117 V CA 2.060 64.368 62.300 0.013 0.000 1.042 117 V CB -1.351 30.490 31.823 0.031 0.000 0.673 117 V HN 0.588 nan 8.190 nan 0.000 0.477 118 N N 0.963 119.649 118.700 -0.024 0.000 2.381 118 N HA 0.024 4.764 4.740 0.000 0.000 0.254 118 N C 0.317 175.702 175.510 -0.208 0.000 1.264 118 N CA -0.366 52.598 53.050 -0.144 0.000 0.942 118 N CB 1.009 39.445 38.487 -0.085 0.000 1.190 118 N HN 0.386 nan 8.380 nan 0.000 0.495 119 K N 0.246 120.384 120.400 -0.437 0.000 2.520 119 K HA 0.180 4.500 4.320 0.000 0.000 0.205 119 K C -0.795 175.673 176.600 -0.221 0.000 1.035 119 K CA -0.214 55.887 56.287 -0.310 0.000 1.188 119 K CB -0.072 32.230 32.500 -0.330 0.000 0.894 119 K HN 0.419 nan 8.250 nan 0.000 0.497 120 F N 0.550 120.512 119.950 0.021 0.000 2.415 120 F HA 0.187 4.714 4.527 0.000 0.000 0.348 120 F C 1.351 177.156 175.800 0.010 0.000 1.119 120 F CA -0.714 57.299 58.000 0.022 0.000 1.069 120 F CB 1.676 40.694 39.000 0.030 0.000 1.124 120 F HN -0.024 nan 8.300 nan 0.000 0.472 121 Q N 1.145 121.089 119.800 0.240 0.000 2.013 121 Q HA -0.054 4.286 4.340 0.000 0.000 0.195 121 Q C 0.675 176.720 176.000 0.075 0.000 0.974 121 Q CA 0.225 56.091 55.803 0.105 0.000 0.826 121 Q CB -0.219 28.557 28.738 0.063 0.000 0.895 121 Q HN 0.490 nan 8.270 nan 0.000 0.448 122 N N 1.959 120.708 118.700 0.082 0.000 2.131 122 N HA -0.097 4.643 4.740 0.000 0.000 0.276 122 N C -2.063 173.447 175.510 0.001 0.000 1.295 122 N CA -0.292 52.783 53.050 0.042 0.000 0.818 122 N CB 0.865 39.400 38.487 0.080 0.000 1.049 122 N HN -0.030 nan 8.380 nan 0.000 0.484 123 P HA 0.023 nan 4.420 nan 0.000 0.224 123 P C 1.021 178.237 177.300 -0.140 0.000 1.157 123 P CA 0.815 63.817 63.100 -0.164 0.000 0.799 123 P CB 0.091 31.613 31.700 -0.297 0.000 0.809 124 F N 1.381 121.320 119.950 -0.019 0.000 2.005 124 F HA -0.231 4.296 4.527 0.000 0.000 0.297 124 F C 2.067 177.803 175.800 -0.106 0.000 1.175 124 F CA 1.114 59.086 58.000 -0.047 0.000 1.192 124 F CB -1.179 37.791 39.000 -0.049 0.000 0.953 124 F HN -0.255 nan 8.300 nan 0.000 0.504 125 R N 1.657 122.156 120.500 -0.002 0.000 2.476 125 R HA -0.134 4.206 4.340 0.000 0.000 0.214 125 R C -0.420 175.784 176.300 -0.160 0.000 1.196 125 R CA 0.693 56.619 56.100 -0.290 0.000 1.172 125 R CB -1.324 28.460 30.300 -0.859 0.000 0.796 125 R HN 0.517 nan 8.270 nan 0.000 0.491 126 R N -2.087 118.413 120.500 0.001 0.000 2.638 126 R HA 0.285 4.625 4.340 0.000 0.000 0.261 126 R C -2.738 173.600 176.300 0.062 0.000 1.515 126 R CA -1.654 54.483 56.100 0.061 0.000 1.623 126 R CB 0.793 31.167 30.300 0.124 0.000 1.347 126 R HN -0.114 nan 8.270 nan 0.000 0.705 127 P HA -0.217 nan 4.420 nan 0.000 0.213 127 P C 1.487 178.825 177.300 0.063 0.000 1.170 127 P CA 1.266 64.405 63.100 0.066 0.000 0.902 127 P CB 0.275 32.008 31.700 0.056 0.000 0.789 128 V N -0.020 119.929 119.914 0.059 0.000 2.282 128 V HA -0.318 3.803 4.120 0.000 0.000 0.249 128 V C 2.251 178.387 176.094 0.070 0.000 1.057 128 V CA 2.057 64.389 62.300 0.054 0.000 1.032 128 V CB -2.060 29.794 31.823 0.051 0.000 0.645 128 V HN 0.143 nan 8.190 nan 0.000 0.447 129 A N 0.832 123.700 122.820 0.080 0.000 2.481 129 A HA -0.372 3.948 4.320 0.000 0.000 0.204 129 A C 2.339 180.001 177.584 0.130 0.000 1.187 129 A CA 3.463 55.557 52.037 0.094 0.000 0.928 129 A CB -1.751 17.294 19.000 0.074 0.000 0.788 129 A HN 0.479 nan 8.150 nan 0.000 0.548 130 T N -0.262 114.357 114.554 0.109 0.000 2.812 130 T HA -0.257 4.093 4.350 0.000 0.000 0.261 130 T C 1.800 176.599 174.700 0.165 0.000 1.031 130 T CA 2.231 64.416 62.100 0.141 0.000 1.158 130 T CB -0.969 67.931 68.868 0.054 0.000 0.836 130 T HN 0.684 nan 8.240 nan 0.000 0.488 131 T N 1.681 116.305 114.554 0.117 0.000 2.612 131 T HA -0.009 4.342 4.350 0.000 0.000 0.259 131 T C 1.950 176.729 174.700 0.132 0.000 1.065 131 T CA 1.302 63.462 62.100 0.099 0.000 1.167 131 T CB -0.479 68.423 68.868 0.056 0.000 0.863 131 T HN 0.287 nan 8.240 nan 0.000 0.407 132 I N 0.920 121.570 120.570 0.133 0.000 2.236 132 I HA -0.154 4.016 4.170 0.000 0.000 0.249 132 I C 1.922 178.170 176.117 0.219 0.000 1.102 132 I CA 1.292 62.699 61.300 0.178 0.000 1.365 132 I CB -0.688 37.399 38.000 0.145 0.000 1.051 132 I HN 0.212 nan 8.210 nan 0.000 0.420 133 F N 0.802 120.802 119.950 0.084 0.000 2.000 133 F HA -0.273 4.254 4.527 0.000 0.000 0.295 133 F C 2.288 178.128 175.800 0.066 0.000 1.159 133 F CA 1.526 59.562 58.000 0.061 0.000 1.171 133 F CB -0.356 38.659 39.000 0.026 0.000 0.971 133 F HN -0.121 nan 8.300 nan 0.000 0.479 134 L N 0.391 121.403 121.223 -0.352 0.000 2.113 134 L HA -0.352 3.988 4.340 0.000 0.000 0.237 134 L C 2.278 179.050 176.870 -0.162 0.000 1.113 134 L CA 2.461 57.142 54.840 -0.264 0.000 0.837 134 L CB -2.115 39.922 42.059 -0.036 0.000 0.929 134 L HN 0.437 nan 8.230 nan 0.000 0.449 135 F N 0.080 119.941 119.950 -0.149 0.000 2.025 135 F HA -0.202 4.325 4.527 0.000 0.000 0.297 135 F C 2.313 178.037 175.800 -0.127 0.000 1.132 135 F CA 2.023 59.953 58.000 -0.116 0.000 1.191 135 F CB -1.113 37.844 39.000 -0.072 0.000 0.963 135 F HN 0.132 nan 8.300 nan 0.000 0.481 136 G N -0.548 108.178 108.800 -0.125 0.000 2.672 136 G HA2 -0.384 3.576 3.960 0.000 0.000 0.218 136 G HA3 -0.384 3.576 3.960 0.000 0.000 0.218 136 G C 1.629 176.343 174.900 -0.310 0.000 1.238 136 G CA 2.098 47.069 45.100 -0.215 0.000 0.791 136 G HN 0.427 nan 8.290 nan 0.000 0.606 137 T N 1.182 115.521 114.554 -0.359 0.000 2.624 137 T HA -0.244 4.106 4.350 0.000 0.000 0.266 137 T C 2.339 176.916 174.700 -0.205 0.000 1.050 137 T CA 1.645 63.546 62.100 -0.332 0.000 1.163 137 T CB -0.375 68.143 68.868 -0.583 0.000 0.861 137 T HN 0.089 nan 8.240 nan 0.000 0.443 138 L N 0.509 121.587 121.223 -0.241 0.000 1.943 138 L HA -0.107 4.234 4.340 0.000 0.000 0.215 138 L C 2.712 179.487 176.870 -0.157 0.000 1.074 138 L CA 1.416 56.151 54.840 -0.175 0.000 0.759 138 L CB -1.060 40.864 42.059 -0.226 0.000 0.888 138 L HN 0.119 nan 8.230 nan 0.000 0.433 139 V N -0.738 118.941 119.914 -0.392 0.000 2.311 139 V HA -0.443 3.677 4.120 0.000 0.000 0.259 139 V C 2.352 178.443 176.094 -0.004 0.000 1.086 139 V CA 2.364 64.487 62.300 -0.295 0.000 1.078 139 V CB -1.470 30.041 31.823 -0.519 0.000 0.668 139 V HN 0.571 nan 8.190 nan 0.000 0.452 140 T N 0.404 114.927 114.554 -0.052 0.000 2.542 140 T HA -0.125 4.225 4.350 0.000 0.000 0.257 140 T C 1.795 176.561 174.700 0.109 0.000 1.111 140 T CA 2.008 64.134 62.100 0.043 0.000 1.203 140 T CB -0.374 68.510 68.868 0.027 0.000 0.866 140 T HN 0.367 nan 8.240 nan 0.000 0.399 141 I N -0.488 120.134 120.570 0.087 0.000 2.285 141 I HA -0.280 3.890 4.170 0.000 0.000 0.253 141 I C 2.291 178.504 176.117 0.160 0.000 1.104 141 I CA 1.821 63.193 61.300 0.119 0.000 1.372 141 I CB -0.480 37.573 38.000 0.088 0.000 1.057 141 I HN 0.449 nan 8.210 nan 0.000 0.431 142 W N 1.707 122.975 121.300 -0.053 0.000 2.444 142 W HA -0.085 4.575 4.660 0.000 0.000 0.308 142 W C 2.252 178.734 176.519 -0.061 0.000 1.183 142 W CA 0.783 58.084 57.345 -0.073 0.000 1.340 142 W CB -0.337 29.064 29.460 -0.099 0.000 1.138 142 W HN -0.107 nan 8.180 nan 0.000 0.510 143 L N 1.276 122.638 121.223 0.233 0.000 2.265 143 L HA -0.055 4.285 4.340 0.000 0.000 0.215 143 L C 2.658 179.497 176.870 -0.052 0.000 1.117 143 L CA 1.500 56.339 54.840 -0.002 0.000 0.782 143 L CB -1.496 40.636 42.059 0.120 0.000 0.914 143 L HN 0.191 nan 8.230 nan 0.000 0.441 144 G N 0.745 109.583 108.800 0.063 0.000 2.771 144 G HA2 -0.273 3.688 3.960 0.000 0.000 0.214 144 G HA3 -0.273 3.688 3.960 0.000 0.000 0.214 144 G C 1.489 176.443 174.900 0.091 0.000 1.331 144 G CA 1.132 46.328 45.100 0.159 0.000 0.812 144 G HN 0.283 nan 8.290 nan 0.000 0.628 145 I N 1.569 122.150 120.570 0.020 0.000 2.130 145 I HA -0.316 3.854 4.170 0.000 0.000 0.241 145 I C 3.094 179.110 176.117 -0.168 0.000 1.023 145 I CA 1.760 63.023 61.300 -0.063 0.000 1.293 145 I CB -1.490 36.438 38.000 -0.120 0.000 1.001 145 I HN 0.339 nan 8.210 nan 0.000 0.407 146 G N 0.687 109.234 108.800 -0.421 0.000 2.661 146 G HA2 -0.337 3.623 3.960 0.000 0.000 0.224 146 G HA3 -0.337 3.623 3.960 0.000 0.000 0.224 146 G C 1.684 176.441 174.900 -0.239 0.000 1.114 146 G CA 1.406 46.200 45.100 -0.509 0.000 0.751 146 G HN 0.621 nan 8.290 nan 0.000 0.609 147 A N -0.707 122.024 122.820 -0.149 0.000 2.123 147 A HA 0.228 4.548 4.320 0.000 0.000 0.214 147 A C 2.424 179.931 177.584 -0.128 0.000 1.152 147 A CA 1.940 53.925 52.037 -0.086 0.000 0.728 147 A CB -0.298 18.793 19.000 0.152 0.000 0.814 147 A HN 0.281 nan 8.150 nan 0.000 0.464 148 T N -0.088 114.344 114.554 -0.205 0.000 2.857 148 T HA 0.094 4.444 4.350 0.000 0.000 0.266 148 T C 0.479 175.158 174.700 -0.035 0.000 1.048 148 T CA 0.508 62.492 62.100 -0.194 0.000 1.139 148 T CB -0.309 68.466 68.868 -0.155 0.000 0.874 148 T HN 0.296 nan 8.240 nan 0.000 0.455 149 F N 2.205 122.029 119.950 -0.209 0.000 2.472 149 F HA 0.317 4.844 4.527 0.000 0.000 0.312 149 F C -1.795 173.915 175.800 -0.150 0.000 1.256 149 F CA -1.987 55.908 58.000 -0.175 0.000 1.275 149 F CB -0.060 38.817 39.000 -0.205 0.000 1.228 149 F HN -0.040 nan 8.300 nan 0.000 0.567 150 P HA 0.147 nan 4.420 nan 0.000 0.285 150 P C 0.387 177.686 177.300 -0.001 0.000 1.280 150 P CA -0.513 62.585 63.100 -0.003 0.000 0.862 150 P CB 1.106 32.783 31.700 -0.038 0.000 1.153 151 L N 2.281 123.487 121.223 -0.029 0.000 1.925 151 L HA -0.224 4.116 4.340 0.000 0.000 0.232 151 L C 1.884 178.726 176.870 -0.047 0.000 1.089 151 L CA 2.481 57.290 54.840 -0.052 0.000 0.806 151 L CB -1.898 40.131 42.059 -0.050 0.000 0.899 151 L HN 0.635 nan 8.230 nan 0.000 0.435 152 D N 0.142 120.522 120.400 -0.034 0.000 2.370 152 D HA -0.338 4.302 4.640 0.000 0.000 0.190 152 D C 1.436 177.716 176.300 -0.034 0.000 1.019 152 D CA 2.454 56.437 54.000 -0.028 0.000 0.869 152 D CB -0.728 40.062 40.800 -0.016 0.000 0.944 152 D HN 0.570 nan 8.370 nan 0.000 0.456 153 K N 0.370 120.770 120.400 0.000 0.000 2.574 153 K HA -0.052 4.269 4.320 0.000 0.000 0.193 153 K C 2.125 178.689 176.600 -0.060 0.000 1.035 153 K CA 0.833 57.136 56.287 0.026 0.000 0.982 153 K CB -0.282 32.297 32.500 0.132 0.000 0.795 153 K HN 0.281 nan 8.250 nan 0.000 0.491 154 T N 1.741 116.232 114.554 -0.106 0.000 2.607 154 T HA -0.154 4.196 4.350 0.000 0.000 0.267 154 T C 1.776 176.180 174.700 -0.494 0.000 1.049 154 T CA 1.339 63.279 62.100 -0.268 0.000 1.162 154 T CB -0.031 68.709 68.868 -0.213 0.000 0.863 154 T HN 0.156 nan 8.240 nan 0.000 0.424 155 L N 0.666 121.686 121.223 -0.339 0.000 2.209 155 L HA 0.106 4.447 4.340 0.000 0.000 0.207 155 L C 2.909 179.676 176.870 -0.172 0.000 1.094 155 L CA 1.446 56.120 54.840 -0.277 0.000 0.790 155 L CB -0.298 41.774 42.059 0.020 0.000 0.932 155 L HN 0.438 nan 8.230 nan 0.000 0.447 156 T N -3.454 110.913 114.554 -0.313 0.000 3.043 156 T HA -0.018 4.333 4.350 0.000 0.000 0.263 156 T C 1.296 175.632 174.700 -0.607 0.000 1.094 156 T CA 0.140 61.901 62.100 -0.565 0.000 1.127 156 T CB 0.034 68.648 68.868 -0.422 0.000 0.905 156 T HN 0.057 nan 8.240 nan 0.000 0.490 157 L N 0.607 121.441 121.223 -0.648 0.000 4.625 157 L HA -0.109 4.231 4.340 0.000 0.000 0.428 157 L C 0.777 177.275 176.870 -0.621 0.000 1.129 157 L CA 0.941 55.212 54.840 -0.948 0.000 0.978 157 L CB -1.881 39.734 42.059 -0.740 0.000 2.043 157 L HN 0.996 nan 8.230 nan 0.000 0.847 158 G N 0.108 108.690 108.800 -0.363 0.000 2.920 158 G HA2 0.137 4.097 3.960 0.000 0.000 0.210 158 G HA3 0.137 4.097 3.960 0.000 0.000 0.210 158 G C 0.195 175.020 174.900 -0.126 0.000 0.806 158 G CA 0.175 45.201 45.100 -0.125 0.000 0.853 158 G HN 1.860 nan 8.290 nan 0.000 0.333 159 L N 0.266 121.397 121.223 -0.154 0.000 0.863 159 L HA 0.409 4.750 4.340 0.000 0.000 0.500 159 L C -0.126 176.791 176.870 0.078 0.000 0.812 159 L CA -0.058 54.764 54.840 -0.031 0.000 1.578 159 L CB -1.604 40.467 42.059 0.020 0.000 1.380 159 L HN 2.338 nan 8.230 nan 0.000 0.292 160 F N 0.000 119.972 119.950 0.036 0.000 2.286 160 F HA 0.000 4.527 4.527 0.000 0.000 0.279 160 F CA 0.000 58.021 58.000 0.034 0.000 1.383 160 F CB 0.000 39.021 39.000 0.035 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574