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 3c5y_1_P DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.012 174.900 0.187 0.000 0.946 0 G CA 0.000 45.159 45.100 0.099 0.000 0.502 3 I N 2.426 123.152 120.570 0.261 0.000 2.362 3 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 3 I C -0.033 176.266 176.117 0.303 0.000 0.994 3 I CA -0.727 60.664 61.300 0.152 0.000 1.158 3 I CB 1.810 39.697 38.000 -0.188 0.000 1.315 3 I HN 0.574 nan 8.210 nan 0.000 0.451 4 A N 6.809 129.791 122.820 0.269 0.000 2.305 4 A HA 0.756 5.076 4.320 -0.000 0.000 0.322 4 A C -0.972 176.748 177.584 0.227 0.000 1.187 4 A CA -0.468 51.750 52.037 0.302 0.000 0.825 4 A CB 1.175 20.273 19.000 0.163 0.000 1.164 4 A HN 0.610 nan 8.150 nan 0.000 0.498 5 L N 3.106 124.476 121.223 0.244 0.000 2.317 5 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 5 L C -0.891 176.065 176.870 0.143 0.000 1.024 5 L CA -0.281 54.659 54.840 0.166 0.000 0.810 5 L CB 0.939 43.069 42.059 0.119 0.000 1.240 5 L HN 0.580 nan 8.230 nan 0.000 0.427 6 I N 6.321 126.949 120.570 0.096 0.000 2.534 6 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 6 I C -1.126 175.020 176.117 0.048 0.000 1.094 6 I CA -0.435 60.899 61.300 0.057 0.000 1.055 6 I CB 1.795 39.815 38.000 0.033 0.000 1.225 6 I HN 0.369 nan 8.210 nan 0.000 0.435 7 I N 5.387 125.952 120.570 -0.009 0.000 2.465 7 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 7 I C 0.097 176.209 176.117 -0.009 0.000 1.014 7 I CA -0.604 60.693 61.300 -0.006 0.000 1.093 7 I CB 1.931 39.880 38.000 -0.085 0.000 1.267 7 I HN 0.590 nan 8.210 nan 0.000 0.431 8 E N 4.466 124.688 120.200 0.038 0.000 2.330 8 E HA 0.200 4.549 4.350 -0.000 0.000 0.256 8 E C 0.586 177.200 176.600 0.024 0.000 1.146 8 E CA -0.494 55.928 56.400 0.036 0.000 0.945 8 E CB 0.315 30.063 29.700 0.080 0.000 1.182 8 E HN 0.577 nan 8.360 nan 0.000 0.480 9 N N -0.030 118.685 118.700 0.024 0.000 2.309 9 N HA -0.220 4.520 4.740 -0.000 0.000 0.182 9 N C 1.217 176.740 175.510 0.022 0.000 1.018 9 N CA 1.340 54.399 53.050 0.016 0.000 0.876 9 N CB -0.304 38.191 38.487 0.013 0.000 0.972 9 N HN 0.449 nan 8.380 nan 0.000 0.434 10 S N -1.271 114.452 115.700 0.038 0.000 2.442 10 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 10 S C 1.301 175.915 174.600 0.023 0.000 1.007 10 S CA 0.651 58.871 58.200 0.035 0.000 0.965 10 S CB -0.116 63.112 63.200 0.046 0.000 0.773 10 S HN 0.327 nan 8.310 nan 0.000 0.504 11 Q N -0.326 119.487 119.800 0.020 0.000 2.149 11 Q HA 0.504 4.843 4.340 -0.000 0.000 0.221 11 Q C 1.736 177.711 176.000 -0.043 0.000 0.807 11 Q CA 0.563 56.362 55.803 -0.006 0.000 1.000 11 Q CB 0.144 28.906 28.738 0.039 0.000 1.157 11 Q HN 0.563 nan 8.270 nan 0.000 0.487 12 A N 1.361 124.166 122.820 -0.025 0.000 1.997 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 12 A C 2.187 179.754 177.584 -0.028 0.000 1.172 12 A CA 1.983 53.999 52.037 -0.035 0.000 0.645 12 A CB -0.409 18.582 19.000 -0.014 0.000 0.813 12 A HN 0.345 nan 8.150 nan 0.000 0.454 13 A N -0.726 122.085 122.820 -0.015 0.000 2.070 13 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 13 A C 1.909 179.487 177.584 -0.009 0.000 1.159 13 A CA 1.574 53.612 52.037 0.001 0.000 0.656 13 A CB -0.274 18.733 19.000 0.012 0.000 0.800 13 A HN 0.554 nan 8.150 nan 0.000 0.453 14 K N -0.245 120.119 120.400 -0.059 0.000 2.387 14 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 14 K C 1.292 177.820 176.600 -0.119 0.000 1.022 14 K CA 0.048 56.276 56.287 -0.098 0.000 1.128 14 K CB -0.006 32.359 32.500 -0.225 0.000 0.853 14 K HN 0.488 nan 8.250 nan 0.000 0.523 15 N N 1.930 120.579 118.700 -0.085 0.000 2.223 15 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 15 N C 1.563 177.092 175.510 0.032 0.000 1.016 15 N CA 1.253 54.259 53.050 -0.073 0.000 0.863 15 N CB 0.170 38.607 38.487 -0.083 0.000 0.983 15 N HN 0.186 nan 8.380 nan 0.000 0.429 16 A N 0.704 123.562 122.820 0.064 0.000 1.898 16 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 16 A C 2.542 180.197 177.584 0.117 0.000 1.181 16 A CA 1.228 53.337 52.037 0.120 0.000 0.620 16 A CB -0.693 18.365 19.000 0.098 0.000 0.819 16 A HN 0.183 nan 8.150 nan 0.000 0.442 17 V N -0.445 119.521 119.914 0.086 0.000 2.307 17 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 17 V C 2.580 178.756 176.094 0.136 0.000 1.045 17 V CA 1.919 64.287 62.300 0.113 0.000 1.024 17 V CB -0.573 31.338 31.823 0.146 0.000 0.651 17 V HN 0.369 nan 8.190 nan 0.000 0.449 18 V N -0.260 119.704 119.914 0.084 0.000 2.358 18 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 18 V C 2.356 178.571 176.094 0.201 0.000 1.047 18 V CA 2.391 64.761 62.300 0.116 0.000 1.035 18 V CB -0.943 30.805 31.823 -0.125 0.000 0.658 18 V HN 0.696 nan 8.190 nan 0.000 0.452 19 H N -0.033 119.068 119.070 0.052 0.000 2.387 19 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 19 H C 2.459 177.827 175.328 0.068 0.000 1.090 19 H CA 1.843 57.923 56.048 0.053 0.000 1.332 19 H CB 0.348 30.141 29.762 0.052 0.000 1.386 19 H HN 0.589 nan 8.280 nan 0.000 0.516 20 E N 0.365 120.573 120.200 0.014 0.000 2.051 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 20 E C 2.371 178.989 176.600 0.029 0.000 0.991 20 E CA 1.017 57.390 56.400 -0.046 0.000 0.799 20 E CB -0.143 29.569 29.700 0.021 0.000 0.748 20 E HN 0.519 nan 8.360 nan 0.000 0.449 21 A N 0.871 123.779 122.820 0.147 0.000 1.940 21 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 21 A C 2.115 179.897 177.584 0.331 0.000 1.176 21 A CA 1.341 53.532 52.037 0.257 0.000 0.631 21 A CB -0.588 18.626 19.000 0.358 0.000 0.814 21 A HN 0.395 nan 8.150 nan 0.000 0.446 22 L N 0.320 121.672 121.223 0.216 0.000 2.072 22 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 22 L C 2.754 179.594 176.870 -0.049 0.000 1.079 22 L CA 2.880 57.683 54.840 -0.061 0.000 0.752 22 L CB -1.031 40.923 42.059 -0.175 0.000 0.906 22 L HN 0.563 nan 8.230 nan 0.000 0.436 23 T N -4.994 109.502 114.554 -0.096 0.000 2.777 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 23 T C 1.806 176.482 174.700 -0.040 0.000 1.040 23 T CA 1.617 63.644 62.100 -0.122 0.000 1.141 23 T CB -1.169 67.545 68.868 -0.256 0.000 0.868 23 T HN 0.299 nan 8.240 nan 0.000 0.444 24 T N 1.674 116.225 114.554 -0.004 0.000 2.737 24 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 24 T C 2.025 176.767 174.700 0.070 0.000 1.040 24 T CA 1.460 63.580 62.100 0.032 0.000 1.142 24 T CB -0.488 68.414 68.868 0.056 0.000 0.861 24 T HN 0.291 nan 8.240 nan 0.000 0.456 25 V N 0.612 120.602 119.914 0.127 0.000 2.575 25 V HA 0.160 4.279 4.120 -0.000 0.000 0.242 25 V C 2.705 178.900 176.094 0.169 0.000 1.045 25 V CA 1.162 63.568 62.300 0.177 0.000 1.065 25 V CB -0.775 31.236 31.823 0.313 0.000 0.717 25 V HN 0.464 nan 8.190 nan 0.000 0.467 26 A N -0.179 122.715 122.820 0.124 0.000 1.898 26 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 26 A C 2.109 179.751 177.584 0.097 0.000 1.183 26 A CA 1.426 53.531 52.037 0.115 0.000 0.622 26 A CB -0.337 18.588 19.000 -0.124 0.000 0.824 26 A HN 0.576 nan 8.150 nan 0.000 0.444 27 E N -0.291 119.920 120.200 0.019 0.000 2.031 27 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 27 E C -0.633 175.950 176.600 -0.029 0.000 0.994 27 E CA 1.411 57.799 56.400 -0.020 0.000 0.800 27 E CB -1.036 28.638 29.700 -0.044 0.000 0.752 27 E HN 0.408 nan 8.360 nan 0.000 0.447 28 P HA -0.145 nan 4.420 nan 0.000 0.220 28 P C 0.940 178.219 177.300 -0.035 0.000 1.144 28 P CA 1.126 64.217 63.100 -0.014 0.000 0.800 28 P CB 0.030 31.736 31.700 0.010 0.000 0.772 29 L N -2.714 118.486 121.223 -0.040 0.000 2.591 29 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 29 L C 1.337 177.985 176.870 -0.369 0.000 1.133 29 L CA 0.582 55.350 54.840 -0.120 0.000 0.880 29 L CB -0.755 41.327 42.059 0.038 0.000 1.033 29 L HN 0.109 nan 8.230 nan 0.000 0.450 30 G N -0.488 108.154 108.800 -0.263 0.000 2.137 30 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.237 30 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.237 30 G C 0.081 174.800 174.900 -0.301 0.000 1.002 30 G CA -0.353 44.595 45.100 -0.253 0.000 0.702 30 G HN 0.390 nan 8.290 nan 0.000 0.515 31 H N -0.119 118.915 119.070 -0.060 0.000 2.525 31 H HA 0.762 5.318 4.556 -0.000 0.000 0.340 31 H C 0.532 175.798 175.328 -0.104 0.000 1.168 31 H CA 0.327 56.322 56.048 -0.088 0.000 1.247 31 H CB 1.434 31.091 29.762 -0.175 0.000 1.568 31 H HN 0.619 nan 8.280 nan 0.000 0.536 32 K N 1.294 121.732 120.400 0.064 0.000 2.244 32 K HA 0.573 4.893 4.320 -0.000 0.000 0.260 32 K C -0.661 175.857 176.600 -0.138 0.000 0.951 32 K CA -0.791 55.435 56.287 -0.102 0.000 0.826 32 K CB 1.030 33.468 32.500 -0.103 0.000 1.108 32 K HN 0.376 nan 8.250 nan 0.000 0.433 33 V N 2.992 122.743 119.914 -0.271 0.000 2.459 33 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 33 V C -1.190 174.752 176.094 -0.253 0.000 1.029 33 V CA -0.805 61.430 62.300 -0.109 0.000 0.874 33 V CB 0.853 32.675 31.823 -0.002 0.000 0.985 33 V HN 0.761 nan 8.190 nan 0.000 0.438 34 F N 3.060 123.062 119.950 0.086 0.000 2.403 34 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 34 F C 0.360 176.186 175.800 0.043 0.000 1.119 34 F CA -0.821 57.204 58.000 0.043 0.000 1.007 34 F CB 1.229 40.288 39.000 0.098 0.000 1.194 34 F HN 0.385 nan 8.300 nan 0.000 0.443 35 N N 2.851 121.567 118.700 0.027 0.000 2.469 35 N HA 0.086 4.826 4.740 -0.000 0.000 0.239 35 N C -0.128 175.380 175.510 -0.003 0.000 1.053 35 N CA -0.130 52.874 53.050 -0.077 0.000 0.937 35 N CB 0.156 38.380 38.487 -0.439 0.000 1.163 35 N HN 0.497 nan 8.380 nan 0.000 0.509 36 Y N 2.240 122.550 120.300 0.017 0.000 2.471 36 Y HA 0.228 4.778 4.550 -0.000 0.000 0.286 36 Y C 1.744 177.522 175.900 -0.203 0.000 1.188 36 Y CA 0.692 58.813 58.100 0.035 0.000 1.286 36 Y CB -0.248 38.251 38.460 0.066 0.000 1.072 36 Y HN 0.710 nan 8.280 nan 0.000 0.517 40 T N -2.201 112.436 114.554 0.138 0.000 2.787 40 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 40 T C 0.567 175.297 174.700 0.050 0.000 1.221 40 T CA -0.250 61.898 62.100 0.080 0.000 1.006 40 T CB 1.778 70.695 68.868 0.083 0.000 1.328 40 T HN 0.247 nan 8.240 nan 0.000 0.509 41 A N -0.320 122.522 122.820 0.037 0.000 2.235 41 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 41 A C 1.378 178.980 177.584 0.030 0.000 1.172 41 A CA 0.720 52.774 52.037 0.027 0.000 0.786 41 A CB -0.772 18.242 19.000 0.023 0.000 0.804 41 A HN 0.819 nan 8.150 nan 0.000 0.479 42 E N 0.200 120.423 120.200 0.039 0.000 2.473 42 E HA 0.093 4.443 4.350 -0.000 0.000 0.204 42 E C -0.636 175.990 176.600 0.043 0.000 0.994 42 E CA -0.243 56.179 56.400 0.036 0.000 0.945 42 E CB 0.118 29.839 29.700 0.035 0.000 0.990 42 E HN 0.372 nan 8.360 nan 0.000 0.493 43 D N 1.158 121.594 120.400 0.060 0.000 2.648 43 D HA -0.092 4.547 4.640 -0.000 0.000 0.229 43 D C 1.047 177.377 176.300 0.050 0.000 1.119 43 D CA 0.232 54.277 54.000 0.075 0.000 0.850 43 D CB 0.895 41.756 40.800 0.102 0.000 1.169 43 D HN -0.205 nan 8.370 nan 0.000 0.489 44 K N 1.381 121.809 120.400 0.047 0.000 2.097 44 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 44 K C 1.045 177.662 176.600 0.027 0.000 1.049 44 K CA 1.101 57.407 56.287 0.031 0.000 0.933 44 K CB -0.110 32.406 32.500 0.027 0.000 0.717 44 K HN 0.590 nan 8.250 nan 0.000 0.442 45 A N 1.616 124.461 122.820 0.042 0.000 2.527 45 A HA 0.448 4.768 4.320 -0.000 0.000 0.313 45 A C 0.225 177.823 177.584 0.025 0.000 1.410 45 A CA -0.181 51.876 52.037 0.032 0.000 1.060 45 A CB 0.044 19.076 19.000 0.053 0.000 1.137 45 A HN 0.235 nan 8.150 nan 0.000 0.542 46 S N 2.518 118.221 115.700 0.006 0.000 2.616 46 S HA 0.754 5.224 4.470 -0.000 0.000 0.277 46 S C -0.377 174.213 174.600 -0.017 0.000 1.234 46 S CA -0.471 57.728 58.200 -0.003 0.000 1.028 46 S CB 0.341 63.539 63.200 -0.004 0.000 0.988 46 S HN 0.576 nan 8.310 nan 0.000 0.522 47 L N 2.992 124.204 121.223 -0.018 0.000 2.362 47 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 47 L C 0.332 177.188 176.870 -0.023 0.000 1.002 47 L CA -0.852 53.973 54.840 -0.026 0.000 0.818 47 L CB 2.468 44.516 42.059 -0.018 0.000 1.298 47 L HN 0.834 nan 8.230 nan 0.000 0.420 48 T N -2.865 111.657 114.554 -0.053 0.000 2.948 48 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 48 T C 0.856 175.525 174.700 -0.052 0.000 1.019 48 T CA -0.492 61.560 62.100 -0.080 0.000 1.013 48 T CB 0.969 69.710 68.868 -0.213 0.000 1.117 48 T HN 0.556 nan 8.240 nan 0.000 0.533 49 Y N 0.344 120.634 120.300 -0.017 0.000 2.421 49 Y HA 0.320 4.870 4.550 -0.000 0.000 0.292 49 Y C 0.643 176.527 175.900 -0.027 0.000 1.136 49 Y CA -0.462 57.628 58.100 -0.018 0.000 1.255 49 Y CB -1.234 37.216 38.460 -0.017 0.000 0.991 49 Y HN 0.324 nan 8.280 nan 0.000 0.552 53 G N 1.233 110.031 108.800 -0.003 0.000 2.403 53 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 53 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 53 G C 1.455 176.326 174.900 -0.049 0.000 1.154 53 G CA 1.156 46.244 45.100 -0.020 0.000 0.784 53 G HN 0.205 nan 8.290 nan 0.000 0.538 54 L N 0.207 121.397 121.223 -0.056 0.000 2.027 54 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 54 L C 2.466 179.292 176.870 -0.073 0.000 1.074 54 L CA 1.448 56.247 54.840 -0.068 0.000 0.745 54 L CB -0.703 41.311 42.059 -0.076 0.000 0.898 54 L HN 0.157 nan 8.230 nan 0.000 0.433 55 L N 0.247 121.425 121.223 -0.075 0.000 2.046 55 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 55 L C 2.555 179.365 176.870 -0.101 0.000 1.077 55 L CA 2.077 56.865 54.840 -0.086 0.000 0.747 55 L CB -1.293 40.717 42.059 -0.082 0.000 0.896 55 L HN 0.336 nan 8.230 nan 0.000 0.432 56 A N -0.753 122.014 122.820 -0.088 0.000 1.940 56 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 56 A C 2.317 179.852 177.584 -0.082 0.000 1.176 56 A CA 1.643 53.625 52.037 -0.091 0.000 0.631 56 A CB -1.455 17.501 19.000 -0.074 0.000 0.814 56 A HN 0.529 nan 8.150 nan 0.000 0.446 57 G N -0.391 108.365 108.800 -0.073 0.000 2.421 57 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 57 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 57 G C 1.498 176.375 174.900 -0.038 0.000 1.143 57 G CA 0.914 45.974 45.100 -0.066 0.000 0.784 57 G HN 0.475 nan 8.290 nan 0.000 0.541 58 I N 0.394 120.945 120.570 -0.031 0.000 2.179 58 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 58 I C 2.672 178.842 176.117 0.090 0.000 1.088 58 I CA 0.811 62.123 61.300 0.020 0.000 1.357 58 I CB -0.155 37.838 38.000 -0.012 0.000 1.051 58 I HN 0.126 nan 8.210 nan 0.000 0.409 59 L N -0.047 121.185 121.223 0.015 0.000 2.027 59 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 59 L C 2.485 179.338 176.870 -0.028 0.000 1.074 59 L CA 1.296 56.130 54.840 -0.010 0.000 0.745 59 L CB -0.565 41.390 42.059 -0.173 0.000 0.898 59 L HN 0.257 nan 8.230 nan 0.000 0.433 60 L N -0.461 120.740 121.223 -0.036 0.000 2.109 60 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 60 L C 2.344 179.208 176.870 -0.009 0.000 1.086 60 L CA 0.837 55.662 54.840 -0.026 0.000 0.760 60 L CB -0.525 41.513 42.059 -0.034 0.000 0.910 60 L HN 0.334 nan 8.230 nan 0.000 0.437 61 N N -0.263 118.435 118.700 -0.003 0.000 2.331 61 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 61 N C 1.979 177.501 175.510 0.019 0.000 1.019 61 N CA 1.640 54.694 53.050 0.007 0.000 0.881 61 N CB 0.059 38.546 38.487 0.000 0.000 0.972 61 N HN 0.357 nan 8.380 nan 0.000 0.435 62 S N -0.880 114.841 115.700 0.034 0.000 2.501 62 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 62 S C 1.470 176.033 174.600 -0.063 0.000 0.997 62 S CA 0.689 58.905 58.200 0.026 0.000 0.919 62 S CB 0.368 63.646 63.200 0.130 0.000 0.778 62 S HN 0.355 nan 8.310 nan 0.000 0.523 63 G N 0.800 109.563 108.800 -0.063 0.000 2.143 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 63 G C 0.899 175.705 174.900 -0.156 0.000 0.981 63 G CA 0.138 45.189 45.100 -0.081 0.000 0.665 63 G HN 1.174 nan 8.290 nan 0.000 0.528 64 A N -0.854 121.834 122.820 -0.219 0.000 2.067 64 A HA 0.656 4.976 4.320 -0.000 0.000 0.219 64 A C 1.497 178.889 177.584 -0.321 0.000 1.158 64 A CA 2.122 53.941 52.037 -0.363 0.000 0.661 64 A CB -0.052 18.685 19.000 -0.439 0.000 0.801 64 A HN 2.256 nan 8.150 nan 0.000 0.452 65 A N -1.274 121.435 122.820 -0.185 0.000 2.515 65 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 65 A C -0.354 177.218 177.584 -0.020 0.000 1.059 65 A CA -0.319 51.649 52.037 -0.115 0.000 0.698 65 A CB 0.847 19.794 19.000 -0.088 0.000 1.289 65 A HN 0.071 nan 8.150 nan 0.000 0.404 66 D N -0.236 120.195 120.400 0.052 0.000 2.355 66 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 66 D C -0.834 175.597 176.300 0.218 0.000 1.010 66 D CA 1.353 55.420 54.000 0.112 0.000 0.875 66 D CB 0.570 41.443 40.800 0.121 0.000 0.966 66 D HN 0.360 nan 8.370 nan 0.000 0.512 67 F N 0.731 120.707 119.950 0.042 0.000 2.628 67 F HA 0.297 4.824 4.527 -0.000 0.000 0.309 67 F C -1.526 174.323 175.800 0.081 0.000 1.108 67 F CA -0.837 57.220 58.000 0.095 0.000 0.971 67 F CB 1.738 40.821 39.000 0.138 0.000 1.279 67 F HN -0.430 nan 8.300 nan 0.000 0.441 68 V N 5.389 125.275 119.914 -0.046 0.000 2.495 68 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 68 V C -1.009 175.148 176.094 0.105 0.000 1.031 68 V CA -0.859 61.464 62.300 0.038 0.000 0.871 68 V CB 1.789 33.576 31.823 -0.060 0.000 0.988 68 V HN 0.548 nan 8.190 nan 0.000 0.432 69 V N 3.999 124.055 119.914 0.238 0.000 2.409 69 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 69 V C 0.132 176.357 176.094 0.218 0.000 1.020 69 V CA 0.091 62.568 62.300 0.295 0.000 0.848 69 V CB 1.595 33.634 31.823 0.359 0.000 0.990 69 V HN 1.041 nan 8.190 nan 0.000 0.430 70 T N 2.691 117.368 114.554 0.204 0.000 2.564 70 T HA 0.939 5.289 4.350 -0.000 0.000 0.265 70 T C -0.220 174.631 174.700 0.252 0.000 0.908 70 T CA 0.212 62.434 62.100 0.204 0.000 1.166 70 T CB 1.727 70.657 68.868 0.103 0.000 1.497 70 T HN 1.414 nan 8.240 nan 0.000 0.484 74 T N -1.273 113.209 114.554 -0.120 0.000 2.971 74 T HA 0.508 4.858 4.350 -0.000 0.000 0.252 74 T C 1.397 175.995 174.700 -0.170 0.000 1.022 74 T CA 1.333 63.358 62.100 -0.125 0.000 0.980 74 T CB 1.154 69.958 68.868 -0.107 0.000 1.044 74 T HN 2.073 nan 8.240 nan 0.000 0.501 81 A N 0.712 123.568 122.820 0.060 0.000 1.898 81 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 81 A C 2.290 179.871 177.584 -0.005 0.000 1.181 81 A CA 2.131 54.200 52.037 0.053 0.000 0.620 81 A CB -0.501 18.566 19.000 0.111 0.000 0.819 81 A HN 0.398 nan 8.150 nan 0.000 0.442 82 A N 0.057 122.868 122.820 -0.015 0.000 1.898 82 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 82 A C 1.841 179.376 177.584 -0.081 0.000 1.181 82 A CA 1.528 53.535 52.037 -0.050 0.000 0.620 82 A CB -0.546 18.424 19.000 -0.050 0.000 0.819 82 A HN 0.531 nan 8.150 nan 0.000 0.442 83 N N 0.344 119.004 118.700 -0.067 0.000 2.512 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.183 83 N C 0.905 176.355 175.510 -0.099 0.000 1.073 83 N CA 0.786 53.781 53.050 -0.092 0.000 0.911 83 N CB -0.365 38.095 38.487 -0.045 0.000 0.964 83 N HN 0.531 nan 8.380 nan 0.000 0.447 87 G N -0.363 108.305 108.800 -0.220 0.000 2.196 87 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.268 87 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.268 87 G C -0.064 174.693 174.900 -0.237 0.000 0.975 87 G CA 0.449 45.469 45.100 -0.133 0.000 0.648 87 G HN 0.701 nan 8.290 nan 0.000 0.538 88 V N 0.544 120.177 119.914 -0.469 0.000 2.394 88 V HA 0.697 4.817 4.120 -0.000 0.000 0.282 88 V C -0.360 175.339 176.094 -0.658 0.000 1.031 88 V CA -0.526 61.552 62.300 -0.371 0.000 0.881 88 V CB 1.200 32.886 31.823 -0.228 0.000 0.982 88 V HN 0.218 nan 8.190 nan 0.000 0.451 89 F N 3.713 123.664 119.950 0.002 0.000 2.532 89 F HA 0.414 4.941 4.527 -0.000 0.000 0.365 89 F C 0.081 175.947 175.800 0.110 0.000 1.112 89 F CA -0.384 57.645 58.000 0.048 0.000 1.082 89 F CB 1.328 40.354 39.000 0.042 0.000 1.319 89 F HN 0.469 nan 8.300 nan 0.000 0.457 90 C N 3.243 122.644 119.300 0.168 0.000 2.264 90 C HA 0.849 5.309 4.460 -0.000 0.000 0.324 90 C C 0.775 175.764 174.990 -0.002 0.000 1.267 90 C CA -0.232 58.823 59.018 0.062 0.000 1.618 90 C CB -0.743 26.976 27.740 -0.036 0.000 2.278 90 C HN 0.961 nan 8.230 nan 0.000 0.499 91 G N 4.655 113.303 108.800 -0.253 0.000 2.451 91 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 91 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 91 G C -1.090 173.576 174.900 -0.390 0.000 1.166 91 G CA -0.483 44.312 45.100 -0.507 0.000 0.884 91 G HN 0.753 nan 8.290 nan 0.000 0.514 92 L N 2.229 123.297 121.223 -0.259 0.000 2.264 92 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 92 L C -0.390 176.369 176.870 -0.185 0.000 1.039 92 L CA -0.531 54.198 54.840 -0.185 0.000 0.829 92 L CB 1.239 43.226 42.059 -0.120 0.000 1.211 92 L HN 0.181 nan 8.230 nan 0.000 0.427 93 V N 6.505 126.309 119.914 -0.184 0.000 2.459 93 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 93 V C 0.599 176.644 176.094 -0.082 0.000 1.029 93 V CA -0.410 61.809 62.300 -0.134 0.000 0.874 93 V CB 1.770 33.505 31.823 -0.146 0.000 0.985 93 V HN 0.661 nan 8.190 nan 0.000 0.438 94 I N 2.458 122.995 120.570 -0.056 0.000 3.136 94 I HA 0.214 4.384 4.170 -0.000 0.000 0.262 94 I C 0.648 176.746 176.117 -0.032 0.000 1.132 94 I CA 0.753 62.028 61.300 -0.041 0.000 1.450 94 I CB -0.082 37.897 38.000 -0.035 0.000 1.315 94 I HN 0.814 nan 8.210 nan 0.000 0.460 95 D N 0.292 120.676 120.400 -0.028 0.000 2.497 95 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 95 D C -2.455 173.833 176.300 -0.020 0.000 1.039 95 D CA -1.901 52.083 54.000 -0.028 0.000 1.052 95 D CB 1.041 41.826 40.800 -0.026 0.000 1.344 95 D HN -0.216 nan 8.370 nan 0.000 0.553 96 P HA -0.015 nan 4.420 nan 0.000 0.223 96 P C 0.975 178.290 177.300 0.025 0.000 1.151 96 P CA 1.252 64.345 63.100 -0.011 0.000 0.787 96 P CB 0.147 31.828 31.700 -0.031 0.000 0.788 97 T N -0.704 113.852 114.554 0.004 0.000 2.812 97 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 97 T C 1.275 176.020 174.700 0.075 0.000 1.042 97 T CA 1.323 63.433 62.100 0.017 0.000 1.140 97 T CB -0.872 67.975 68.868 -0.035 0.000 0.870 97 T HN 0.133 nan 8.240 nan 0.000 0.445 98 D N 1.650 122.078 120.400 0.046 0.000 2.123 98 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 98 D C 2.338 178.704 176.300 0.109 0.000 0.992 98 D CA 1.283 55.319 54.000 0.059 0.000 0.833 98 D CB -0.415 40.395 40.800 0.018 0.000 0.954 98 D HN 0.412 nan 8.370 nan 0.000 0.455 99 A N 0.535 123.412 122.820 0.097 0.000 1.902 99 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 99 A C 2.111 179.798 177.584 0.172 0.000 1.181 99 A CA 1.032 53.146 52.037 0.127 0.000 0.623 99 A CB -0.992 18.041 19.000 0.056 0.000 0.818 99 A HN 0.246 nan 8.150 nan 0.000 0.443 100 F N 0.600 120.558 119.950 0.013 0.000 2.102 100 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 100 F C 1.873 177.679 175.800 0.011 0.000 1.105 100 F CA 1.756 59.752 58.000 -0.008 0.000 1.239 100 F CB -0.254 38.710 39.000 -0.060 0.000 0.991 100 F HN 0.135 nan 8.300 nan 0.000 0.474 101 L N -1.181 120.059 121.223 0.029 0.000 2.093 101 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 101 L C 2.403 179.259 176.870 -0.024 0.000 1.085 101 L CA 1.101 55.909 54.840 -0.053 0.000 0.755 101 L CB -0.869 41.224 42.059 0.057 0.000 0.904 101 L HN 0.213 nan 8.230 nan 0.000 0.435 102 F N 1.092 121.003 119.950 -0.064 0.000 2.126 102 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 102 F C 2.155 177.926 175.800 -0.048 0.000 1.096 102 F CA 1.608 59.592 58.000 -0.026 0.000 1.255 102 F CB -0.575 38.438 39.000 0.023 0.000 0.997 102 F HN -0.032 nan 8.300 nan 0.000 0.479 103 G N -0.863 107.842 108.800 -0.159 0.000 2.421 103 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 103 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 103 G C 1.434 176.154 174.900 -0.300 0.000 1.143 103 G CA 0.423 45.373 45.100 -0.251 0.000 0.784 103 G HN 0.325 nan 8.290 nan 0.000 0.541 104 Q N -0.144 119.436 119.800 -0.368 0.000 2.204 104 Q HA 0.230 4.570 4.340 -0.000 0.000 0.198 104 Q C 2.567 178.446 176.000 -0.201 0.000 0.946 104 Q CA 0.517 56.120 55.803 -0.333 0.000 0.859 104 Q CB 0.125 28.547 28.738 -0.527 0.000 0.946 104 Q HN 0.544 nan 8.270 nan 0.000 0.474 105 I N 0.049 120.511 120.570 -0.181 0.000 2.556 105 I HA -0.111 4.058 4.170 -0.000 0.000 0.251 105 I C 0.970 176.993 176.117 -0.157 0.000 1.105 105 I CA 0.784 62.019 61.300 -0.108 0.000 1.436 105 I CB 0.096 38.078 38.000 -0.031 0.000 1.139 105 I HN 0.138 nan 8.210 nan 0.000 0.438 106 N N -0.404 118.142 118.700 -0.256 0.000 2.454 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 106 N C -0.117 175.136 175.510 -0.429 0.000 1.049 106 N CA 0.146 53.003 53.050 -0.323 0.000 0.887 106 N CB 0.287 38.578 38.487 -0.326 0.000 1.095 106 N HN 0.039 nan 8.380 nan 0.000 0.446 107 D N 0.430 120.510 120.400 -0.532 0.000 2.735 107 D HA -0.119 4.521 4.640 -0.000 0.000 0.235 107 D C 0.144 176.234 176.300 -0.352 0.000 1.175 107 D CA 0.795 54.562 54.000 -0.389 0.000 0.683 107 D CB -1.217 39.453 40.800 -0.217 0.000 1.008 107 D HN 0.367 nan 8.370 nan 0.000 0.416 108 G N 0.783 109.203 108.800 -0.633 0.000 2.616 108 G HA2 0.351 4.311 3.960 -0.000 0.000 0.268 108 G HA3 0.351 4.311 3.960 -0.000 0.000 0.268 108 G C 0.998 175.976 174.900 0.130 0.000 1.213 108 G CA -0.031 44.965 45.100 -0.174 0.000 0.926 108 G HN 0.404 nan 8.290 nan 0.000 0.523 109 N N -1.475 117.288 118.700 0.106 0.000 2.200 109 N HA 0.448 5.188 4.740 -0.000 0.000 0.224 109 N C -0.091 174.992 175.510 -0.712 0.000 1.179 109 N CA 0.230 53.197 53.050 -0.139 0.000 0.877 109 N CB 0.952 39.466 38.487 0.044 0.000 1.072 109 N HN 0.689 nan 8.380 nan 0.000 0.519 110 A N 0.320 122.781 122.820 -0.598 0.000 2.612 110 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 110 A C -1.459 175.947 177.584 -0.297 0.000 1.075 110 A CA -0.941 50.723 52.037 -0.620 0.000 0.680 110 A CB 1.062 19.909 19.000 -0.255 0.000 1.279 110 A HN 0.367 nan 8.150 nan 0.000 0.411 111 I N -1.732 118.744 120.570 -0.156 0.000 2.802 111 I HA 0.874 5.044 4.170 -0.000 0.000 0.298 111 I C -0.438 175.665 176.117 -0.022 0.000 1.176 111 I CA -0.514 60.727 61.300 -0.097 0.000 1.025 111 I CB 2.085 40.116 38.000 0.052 0.000 1.243 111 I HN 0.603 nan 8.210 nan 0.000 0.424 115 Y N 0.115 120.332 120.300 -0.138 0.000 2.467 115 Y HA 0.182 4.732 4.550 -0.000 0.000 0.250 115 Y C 2.015 177.636 175.900 -0.464 0.000 1.155 115 Y CA 0.681 58.470 58.100 -0.518 0.000 1.249 115 Y CB 0.512 38.685 38.460 -0.478 0.000 1.146 115 Y HN 0.472 nan 8.280 nan 0.000 0.524 116 S N -1.410 114.282 115.700 -0.012 0.000 3.186 116 S HA 0.127 4.597 4.470 -0.000 0.000 0.253 116 S C 0.605 175.278 174.600 0.122 0.000 1.071 116 S CA -0.482 57.759 58.200 0.069 0.000 0.796 116 S CB -0.008 63.208 63.200 0.027 0.000 0.818 116 S HN 0.080 nan 8.310 nan 0.000 0.498 117 K N 1.986 122.423 120.400 0.063 0.000 2.412 117 K HA 0.387 4.707 4.320 -0.000 0.000 0.284 117 K C 1.012 177.668 176.600 0.093 0.000 1.046 117 K CA 0.944 57.263 56.287 0.052 0.000 0.999 117 K CB -0.222 32.281 32.500 0.005 0.000 0.941 117 K HN 0.732 nan 8.250 nan 0.000 0.474 118 G N 4.009 112.859 108.800 0.085 0.000 2.184 118 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 118 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 118 G C -0.153 174.812 174.900 0.108 0.000 0.975 118 G CA 0.055 45.197 45.100 0.070 0.000 0.642 118 G HN 0.628 nan 8.290 nan 0.000 0.536 119 F N 2.377 122.344 119.950 0.028 0.000 2.406 119 F HA 0.565 5.092 4.527 -0.000 0.000 0.358 119 F C 1.054 176.893 175.800 0.064 0.000 1.161 119 F CA 0.669 58.707 58.000 0.062 0.000 1.185 119 F CB 0.277 39.335 39.000 0.097 0.000 1.421 119 F HN 0.257 nan 8.300 nan 0.000 0.576 120 G N 2.697 111.458 108.800 -0.065 0.000 3.259 120 G HA2 0.133 4.093 3.960 -0.000 0.000 0.178 120 G HA3 0.133 4.093 3.960 -0.000 0.000 0.178 120 G C -1.290 173.641 174.900 0.052 0.000 1.129 120 G CA -0.689 44.416 45.100 0.007 0.000 0.816 120 G HN 0.231 nan 8.290 nan 0.000 0.634 121 W N 0.899 122.148 121.300 -0.086 0.000 2.484 121 W HA 0.321 4.981 4.660 -0.000 0.000 0.337 121 W C 1.313 177.750 176.519 -0.138 0.000 1.214 121 W CA 1.033 58.324 57.345 -0.091 0.000 1.296 121 W CB -0.726 28.701 29.460 -0.056 0.000 1.174 121 W HN 1.405 nan 8.180 nan 0.000 0.564 122 A N 1.994 124.850 122.820 0.060 0.000 3.153 122 A HA -0.237 4.083 4.320 -0.000 0.000 0.265 122 A C 1.777 179.280 177.584 -0.136 0.000 1.212 122 A CA 1.813 53.822 52.037 -0.046 0.000 1.018 122 A CB -1.935 17.058 19.000 -0.012 0.000 1.130 122 A HN 1.327 nan 8.150 nan 0.000 0.873 123 A N 0.231 122.879 122.820 -0.286 0.000 2.024 123 A HA -0.058 4.261 4.320 -0.000 0.000 0.220 123 A C 1.838 179.164 177.584 -0.430 0.000 1.164 123 A CA 1.973 53.670 52.037 -0.567 0.000 0.643 123 A CB -0.410 17.741 19.000 -1.414 0.000 0.806 123 A HN 1.229 nan 8.150 nan 0.000 0.451 124 E N 0.547 120.594 120.200 -0.255 0.000 2.347 124 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 124 E C 1.678 178.262 176.600 -0.026 0.000 1.008 124 E CA 0.845 57.234 56.400 -0.020 0.000 0.852 124 E CB -0.494 29.244 29.700 0.063 0.000 0.783 124 E HN 0.639 nan 8.360 nan 0.000 0.505 125 L N 0.597 121.779 121.223 -0.068 0.000 2.209 125 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 125 L C 2.473 179.297 176.870 -0.076 0.000 1.094 125 L CA 1.105 55.912 54.840 -0.055 0.000 0.790 125 L CB -0.442 41.585 42.059 -0.053 0.000 0.932 125 L HN 0.157 nan 8.230 nan 0.000 0.447 126 N N 0.540 119.181 118.700 -0.098 0.000 2.244 126 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 126 N C 1.878 177.293 175.510 -0.158 0.000 1.016 126 N CA 1.061 54.048 53.050 -0.105 0.000 0.866 126 N CB -0.022 38.407 38.487 -0.096 0.000 0.980 126 N HN 0.186 nan 8.380 nan 0.000 0.430 127 L N 0.171 121.287 121.223 -0.179 0.000 2.017 127 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 127 L C 2.470 178.922 176.870 -0.696 0.000 1.073 127 L CA 1.308 55.896 54.840 -0.420 0.000 0.745 127 L CB -0.598 41.343 42.059 -0.196 0.000 0.894 127 L HN 0.371 nan 8.230 nan 0.000 0.432 128 Q N -0.229 119.409 119.800 -0.270 0.000 2.096 128 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 128 Q C 1.843 177.804 176.000 -0.064 0.000 0.982 128 Q CA 1.630 57.391 55.803 -0.070 0.000 0.850 128 Q CB -0.137 28.620 28.738 0.033 0.000 0.901 128 Q HN 0.486 nan 8.270 nan 0.000 0.422 129 D N -0.124 120.218 120.400 -0.097 0.000 2.123 129 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 129 D C 1.938 178.194 176.300 -0.073 0.000 0.992 129 D CA 0.871 54.833 54.000 -0.063 0.000 0.833 129 D CB -0.123 40.638 40.800 -0.065 0.000 0.954 129 D HN 0.035 nan 8.370 nan 0.000 0.455 130 V N 0.581 120.400 119.914 -0.158 0.000 2.307 130 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 130 V C 2.080 178.119 176.094 -0.091 0.000 1.045 130 V CA 1.297 63.513 62.300 -0.140 0.000 1.024 130 V CB -0.596 31.117 31.823 -0.183 0.000 0.651 130 V HN 0.163 nan 8.190 nan 0.000 0.449 131 Y N 0.728 120.998 120.300 -0.050 0.000 2.274 131 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 131 Y C 2.596 178.416 175.900 -0.135 0.000 1.145 131 Y CA 0.821 58.846 58.100 -0.126 0.000 1.203 131 Y CB -0.851 37.719 38.460 0.184 0.000 0.984 131 Y HN 0.199 nan 8.280 nan 0.000 0.533 132 R N -0.021 120.550 120.500 0.119 0.000 2.115 132 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 132 R C 2.031 178.357 176.300 0.044 0.000 1.111 132 R CA 0.938 57.099 56.100 0.101 0.000 0.976 132 R CB -0.031 30.318 30.300 0.081 0.000 0.870 132 R HN 0.139 nan 8.270 nan 0.000 0.445 133 K N 0.579 120.979 120.400 -0.000 0.000 2.167 133 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 133 K C 2.017 178.587 176.600 -0.051 0.000 1.052 133 K CA 0.957 57.265 56.287 0.035 0.000 0.956 133 K CB -0.007 32.540 32.500 0.077 0.000 0.735 133 K HN 0.233 nan 8.250 nan 0.000 0.451 134 L N -0.826 120.232 121.223 -0.275 0.000 2.209 134 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 134 L C 1.045 177.614 176.870 -0.501 0.000 1.094 134 L CA 0.643 55.165 54.840 -0.530 0.000 0.790 134 L CB -0.046 41.403 42.059 -1.017 0.000 0.932 134 L HN -0.026 nan 8.230 nan 0.000 0.447 135 F N -1.475 118.444 119.950 -0.052 0.000 2.654 135 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 135 F C 0.092 175.967 175.800 0.125 0.000 1.099 135 F CA -0.985 56.969 58.000 -0.076 0.000 1.270 135 F CB -0.001 38.889 39.000 -0.183 0.000 1.024 135 F HN -0.130 nan 8.300 nan 0.000 0.548 136 D N 0.127 120.651 120.400 0.207 0.000 2.696 136 D HA 0.521 5.161 4.640 -0.000 0.000 0.251 136 D C 0.028 176.401 176.300 0.123 0.000 1.188 136 D CA 0.317 54.422 54.000 0.176 0.000 0.876 136 D CB 1.606 42.495 40.800 0.150 0.000 1.334 136 D HN 0.326 nan 8.370 nan 0.000 0.540 137 G N 2.529 111.396 108.800 0.112 0.000 2.629 137 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 137 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 137 G C -0.501 174.442 174.900 0.071 0.000 1.232 137 G CA -0.880 44.273 45.100 0.089 0.000 0.803 137 G HN 0.511 nan 8.290 nan 0.000 0.638 138 E N 0.636 120.869 120.200 0.055 0.000 2.418 138 E HA 0.233 4.582 4.350 -0.000 0.000 0.261 138 E C 0.736 177.339 176.600 0.005 0.000 1.070 138 E CA 0.013 56.433 56.400 0.033 0.000 0.931 138 E CB 0.509 30.225 29.700 0.026 0.000 0.954 138 E HN 0.401 nan 8.360 nan 0.000 0.439 139 R N 0.015 120.509 120.500 -0.011 0.000 2.782 139 R HA 0.340 4.680 4.340 -0.000 0.000 0.258 139 R C 0.695 176.953 176.300 -0.071 0.000 1.055 139 R CA -0.247 55.819 56.100 -0.056 0.000 1.065 139 R CB 0.793 31.067 30.300 -0.044 0.000 1.172 139 R HN 0.857 nan 8.270 nan 0.000 0.510 140 G N 0.698 109.428 108.800 -0.117 0.000 2.258 140 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.274 140 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.274 140 G C 0.583 175.434 174.900 -0.081 0.000 1.021 140 G CA 0.618 45.650 45.100 -0.113 0.000 0.798 140 G HN 0.495 nan 8.290 nan 0.000 0.507 141 L N 0.069 121.249 121.223 -0.071 0.000 2.554 141 L HA 0.356 4.696 4.340 -0.000 0.000 0.226 141 L C 1.742 178.598 176.870 -0.024 0.000 1.137 141 L CA 0.475 55.295 54.840 -0.033 0.000 0.863 141 L CB -0.628 41.429 42.059 -0.003 0.000 0.985 141 L HN 1.017 nan 8.230 nan 0.000 0.451 142 G N -0.012 108.761 108.800 -0.046 0.000 2.757 142 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.686 142 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.686 142 G C -1.271 173.678 174.900 0.081 0.000 1.452 142 G CA -0.512 44.583 45.100 -0.009 0.000 0.922 142 G HN 0.140 nan 8.290 nan 0.000 0.588 143 Y N 2.265 122.552 120.300 -0.022 0.000 2.399 143 Y HA 0.581 5.131 4.550 -0.000 0.000 0.327 143 Y C -2.336 173.586 175.900 0.035 0.000 1.111 143 Y CA -1.701 56.426 58.100 0.045 0.000 1.047 143 Y CB 2.010 40.546 38.460 0.126 0.000 1.259 143 Y HN 0.677 nan 8.280 nan 0.000 0.434 144 P HA 0.316 nan 4.420 nan 0.000 0.274 144 P C 0.491 177.600 177.300 -0.318 0.000 1.237 144 P CA 0.031 62.643 63.100 -0.813 0.000 0.793 144 P CB 0.715 32.063 31.700 -0.586 0.000 0.977 145 R N 1.367 121.713 120.500 -0.256 0.000 2.237 145 R HA -0.144 4.196 4.340 -0.000 0.000 0.219 145 R C 1.677 177.927 176.300 -0.083 0.000 1.080 145 R CA 1.957 57.995 56.100 -0.103 0.000 0.995 145 R CB -1.679 28.587 30.300 -0.056 0.000 0.875 145 R HN 0.729 nan 8.270 nan 0.000 0.462 146 E N 0.168 120.304 120.200 -0.106 0.000 2.150 146 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 146 E C 1.656 178.222 176.600 -0.058 0.000 0.985 146 E CA 1.124 57.481 56.400 -0.073 0.000 0.814 146 E CB 0.053 29.707 29.700 -0.078 0.000 0.752 146 E HN 0.525 nan 8.360 nan 0.000 0.466 147 R N 0.221 120.681 120.500 -0.065 0.000 2.427 147 R HA 0.315 4.655 4.340 -0.000 0.000 0.262 147 R C 1.641 177.919 176.300 -0.036 0.000 0.943 147 R CA 0.298 56.372 56.100 -0.043 0.000 1.081 147 R CB 0.454 30.732 30.300 -0.037 0.000 1.166 147 R HN 0.075 nan 8.270 nan 0.000 0.534 148 A N 1.688 124.485 122.820 -0.038 0.000 1.865 148 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 148 A C 1.907 179.473 177.584 -0.031 0.000 1.191 148 A CA 1.248 53.266 52.037 -0.031 0.000 0.623 148 A CB -0.089 18.895 19.000 -0.026 0.000 0.826 148 A HN 0.150 nan 8.150 nan 0.000 0.444 149 E N -0.010 120.174 120.200 -0.028 0.000 2.047 149 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 149 E C 1.098 177.681 176.600 -0.027 0.000 0.987 149 E CA 0.284 56.669 56.400 -0.026 0.000 0.799 149 E CB -0.412 29.275 29.700 -0.021 0.000 0.752 149 E HN 0.675 nan 8.360 nan 0.000 0.449 153 K N 0.798 121.170 120.400 -0.045 0.000 2.025 153 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 153 K C 1.348 177.921 176.600 -0.046 0.000 1.049 153 K CA 1.597 57.860 56.287 -0.040 0.000 0.933 153 K CB -0.100 32.383 32.500 -0.029 0.000 0.714 153 K HN 0.135 nan 8.250 nan 0.000 0.438 154 N N 0.979 119.651 118.700 -0.046 0.000 2.289 154 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 154 N C 1.583 177.047 175.510 -0.077 0.000 1.016 154 N CA 0.981 54.002 53.050 -0.048 0.000 0.872 154 N CB -0.041 38.423 38.487 -0.037 0.000 0.973 154 N HN 0.199 nan 8.380 nan 0.000 0.433 155 R N -0.005 120.433 120.500 -0.104 0.000 2.092 155 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 155 R C 2.234 178.435 176.300 -0.166 0.000 1.119 155 R CA 1.203 57.202 56.100 -0.169 0.000 0.970 155 R CB -0.447 29.741 30.300 -0.187 0.000 0.864 155 R HN 0.213 nan 8.270 nan 0.000 0.440 156 G N 1.486 110.222 108.800 -0.107 0.000 2.394 156 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.214 156 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.214 156 G C 1.401 176.268 174.900 -0.055 0.000 1.176 156 G CA 0.198 45.250 45.100 -0.079 0.000 0.786 156 G HN 0.042 nan 8.290 nan 0.000 0.533 157 I N 0.801 121.344 120.570 -0.044 0.000 2.208 157 I HA -0.112 4.057 4.170 -0.000 0.000 0.245 157 I C 2.617 178.727 176.117 -0.012 0.000 1.097 157 I CA 0.899 62.186 61.300 -0.022 0.000 1.363 157 I CB -0.964 37.025 38.000 -0.018 0.000 1.051 157 I HN 0.190 nan 8.210 nan 0.000 0.413 158 L N 0.924 122.126 121.223 -0.036 0.000 2.156 158 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 158 L C 2.599 179.491 176.870 0.038 0.000 1.095 158 L CA 1.562 56.399 54.840 -0.006 0.000 0.770 158 L CB -0.631 41.395 42.059 -0.055 0.000 0.914 158 L HN 0.051 nan 8.230 nan 0.000 0.439 159 R N -0.308 120.166 120.500 -0.044 0.000 2.096 159 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 159 R C 2.110 178.475 176.300 0.107 0.000 1.127 159 R CA 1.726 57.859 56.100 0.055 0.000 0.968 159 R CB -0.245 30.033 30.300 -0.036 0.000 0.861 159 R HN 0.566 nan 8.270 nan 0.000 0.440 160 E N 0.537 120.766 120.200 0.048 0.000 2.046 160 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 160 E C 1.968 178.600 176.600 0.053 0.000 0.982 160 E CA 0.761 57.187 56.400 0.043 0.000 0.800 160 E CB -0.141 29.572 29.700 0.020 0.000 0.756 160 E HN 0.085 nan 8.360 nan 0.000 0.449 161 L N 2.016 123.273 121.223 0.056 0.000 2.013 161 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 161 L C 2.200 179.112 176.870 0.069 0.000 1.073 161 L CA 1.975 56.848 54.840 0.055 0.000 0.753 161 L CB -0.296 41.798 42.059 0.057 0.000 0.890 161 L HN -0.092 nan 8.230 nan 0.000 0.432 162 K N -1.120 119.350 120.400 0.116 0.000 2.217 162 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 162 K C 1.674 178.308 176.600 0.057 0.000 1.051 162 K CA 1.207 57.554 56.287 0.100 0.000 0.952 162 K CB -0.069 32.533 32.500 0.169 0.000 0.736 162 K HN 0.368 nan 8.250 nan 0.000 0.453 163 D N 0.269 120.713 120.400 0.074 0.000 2.218 163 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 163 D C 1.527 177.841 176.300 0.024 0.000 0.976 163 D CA 1.158 55.185 54.000 0.046 0.000 0.853 163 D CB 0.097 40.927 40.800 0.049 0.000 0.939 163 D HN 0.349 nan 8.370 nan 0.000 0.481 164 A N 0.333 123.169 122.820 0.026 0.000 2.021 164 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 164 A C 2.283 179.872 177.584 0.008 0.000 1.163 164 A CA 1.399 53.445 52.037 0.016 0.000 0.676 164 A CB -0.102 18.909 19.000 0.017 0.000 0.818 164 A HN 0.275 nan 8.150 nan 0.000 0.453 165 S N -1.687 114.019 115.700 0.009 0.000 2.421 165 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 165 S C 0.729 175.322 174.600 -0.013 0.000 1.035 165 S CA 0.326 58.526 58.200 -0.000 0.000 0.953 165 S CB -0.700 62.502 63.200 0.003 0.000 0.810 165 S HN 0.410 nan 8.310 nan 0.000 0.497 166 C N 3.107 122.395 119.300 -0.019 0.000 2.350 166 C HA 0.620 5.080 4.460 -0.000 0.000 0.348 166 C C 0.720 175.692 174.990 -0.031 0.000 1.260 166 C CA -1.081 57.915 59.018 -0.036 0.000 1.966 166 C CB 0.332 28.035 27.740 -0.061 0.000 2.380 166 C HN 0.502 nan 8.230 nan 0.000 0.535 167 R N 2.249 122.727 120.500 -0.036 0.000 2.582 167 R HA 0.234 4.574 4.340 -0.000 0.000 0.271 167 R C 0.593 176.869 176.300 -0.040 0.000 1.078 167 R CA -0.249 55.830 56.100 -0.035 0.000 1.127 167 R CB 0.567 30.844 30.300 -0.039 0.000 1.038 167 R HN 0.816 nan 8.270 nan 0.000 0.500 171 T N -0.202 114.276 114.554 -0.127 0.000 2.759 171 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 171 T C 1.739 176.359 174.700 -0.134 0.000 1.042 171 T CA 2.042 64.070 62.100 -0.119 0.000 1.140 171 T CB -0.260 68.564 68.868 -0.074 0.000 0.864 171 T HN 0.176 nan 8.240 nan 0.000 0.455 172 V N 1.399 121.242 119.914 -0.119 0.000 2.295 172 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 172 V C 2.443 178.455 176.094 -0.136 0.000 1.049 172 V CA 1.471 63.706 62.300 -0.107 0.000 1.024 172 V CB -0.624 31.147 31.823 -0.087 0.000 0.648 172 V HN 0.450 nan 8.190 nan 0.000 0.447 173 L N -0.541 120.569 121.223 -0.189 0.000 2.191 173 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 173 L C 2.426 179.089 176.870 -0.344 0.000 1.103 173 L CA 1.473 56.174 54.840 -0.232 0.000 0.769 173 L CB -0.515 41.380 42.059 -0.272 0.000 0.908 173 L HN 0.312 nan 8.230 nan 0.000 0.438 174 K N -0.768 119.373 120.400 -0.431 0.000 2.305 174 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 174 K C 1.843 178.372 176.600 -0.118 0.000 1.047 174 K CA 1.465 57.532 56.287 -0.368 0.000 0.976 174 K CB 0.083 32.378 32.500 -0.341 0.000 0.765 174 K HN 0.399 nan 8.250 nan 0.000 0.474 175 T N -2.301 112.189 114.554 -0.107 0.000 3.001 175 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 175 T C 0.798 175.472 174.700 -0.043 0.000 1.040 175 T CA -0.404 61.662 62.100 -0.057 0.000 0.985 175 T CB 0.117 68.951 68.868 -0.057 0.000 1.011 175 T HN -0.080 nan 8.240 nan 0.000 0.509 176 V N 2.350 122.233 119.914 -0.051 0.000 3.264 176 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 176 V C -0.004 176.076 176.094 -0.023 0.000 1.086 176 V CA -0.661 61.615 62.300 -0.041 0.000 1.090 176 V CB 1.094 32.887 31.823 -0.050 0.000 1.112 176 V HN 0.487 nan 8.190 nan 0.000 0.472 177 D N 2.678 123.061 120.400 -0.029 0.000 2.434 177 D HA 0.021 4.661 4.640 -0.000 0.000 0.252 177 D C 0.782 177.071 176.300 -0.019 0.000 1.185 177 D CA 0.247 54.233 54.000 -0.024 0.000 0.886 177 D CB 1.346 42.126 40.800 -0.035 0.000 1.148 177 D HN 0.565 nan 8.370 nan 0.000 0.483 178 Q N 2.816 122.613 119.800 -0.005 0.000 2.369 178 Q HA -0.076 4.263 4.340 -0.000 0.000 0.206 178 Q C 0.642 176.628 176.000 -0.022 0.000 0.963 178 Q CA 0.792 56.598 55.803 0.005 0.000 0.894 178 Q CB 0.260 29.012 28.738 0.024 0.000 0.965 178 Q HN 0.598 nan 8.270 nan 0.000 0.475 179 D N 0.109 120.491 120.400 -0.030 0.000 2.289 179 D HA -0.049 4.591 4.640 -0.000 0.000 0.207 179 D C 1.813 178.081 176.300 -0.053 0.000 0.966 179 D CA 0.162 54.137 54.000 -0.041 0.000 0.868 179 D CB 0.203 40.982 40.800 -0.036 0.000 0.943 179 D HN 0.115 nan 8.370 nan 0.000 0.514 180 L N 0.489 121.680 121.223 -0.055 0.000 2.068 180 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 180 L C 1.977 178.799 176.870 -0.080 0.000 1.076 180 L CA 1.051 55.849 54.840 -0.069 0.000 0.753 180 L CB -0.581 41.436 42.059 -0.069 0.000 0.910 180 L HN -0.044 nan 8.230 nan 0.000 0.439 181 L N -0.190 120.992 121.223 -0.069 0.000 2.079 181 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 181 L C 2.618 179.415 176.870 -0.123 0.000 1.081 181 L CA 1.762 56.553 54.840 -0.081 0.000 0.752 181 L CB -0.653 41.388 42.059 -0.030 0.000 0.896 181 L HN 0.263 nan 8.230 nan 0.000 0.433 182 R N -0.881 119.557 120.500 -0.103 0.000 2.073 182 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 182 R C 2.234 178.450 176.300 -0.140 0.000 1.120 182 R CA 1.130 57.155 56.100 -0.125 0.000 0.967 182 R CB -0.582 29.667 30.300 -0.086 0.000 0.862 182 R HN 0.486 nan 8.270 nan 0.000 0.436 183 A N 1.234 123.989 122.820 -0.108 0.000 1.972 183 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 183 A C 2.307 179.824 177.584 -0.113 0.000 1.169 183 A CA 1.558 53.539 52.037 -0.093 0.000 0.635 183 A CB -0.455 18.501 19.000 -0.074 0.000 0.810 183 A HN 0.386 nan 8.150 nan 0.000 0.446 184 A N 0.348 123.083 122.820 -0.142 0.000 1.969 184 A HA 0.038 4.357 4.320 -0.000 0.000 0.218 184 A C 1.834 179.282 177.584 -0.226 0.000 1.169 184 A CA 1.381 53.328 52.037 -0.149 0.000 0.635 184 A CB -0.565 18.347 19.000 -0.146 0.000 0.810 184 A HN 1.047 nan 8.150 nan 0.000 0.445 185 I N -4.743 115.589 120.570 -0.397 0.000 3.927 185 I HA 0.540 4.710 4.170 -0.000 0.000 0.332 185 I C 1.322 177.142 176.117 -0.495 0.000 1.485 185 I CA 0.431 61.231 61.300 -0.833 0.000 1.131 185 I CB 0.395 37.400 38.000 -1.658 0.000 1.092 185 I HN 0.063 nan 8.210 nan 0.000 0.410 186 A N 1.323 124.013 122.820 -0.216 0.000 2.235 186 A HA 0.366 4.686 4.320 -0.000 0.000 0.208 186 A C 1.413 179.004 177.584 0.013 0.000 1.172 186 A CA 0.407 52.391 52.037 -0.089 0.000 0.786 186 A CB -1.001 17.961 19.000 -0.063 0.000 0.804 186 A HN 0.567 nan 8.150 nan 0.000 0.479 187 G N 0.554 109.397 108.800 0.071 0.000 2.354 187 G HA2 0.333 4.293 3.960 -0.000 0.000 0.266 187 G HA3 0.333 4.293 3.960 -0.000 0.000 0.266 187 G C 0.722 175.758 174.900 0.227 0.000 1.242 187 G CA 0.313 45.528 45.100 0.191 0.000 0.923 187 G HN 0.647 nan 8.290 nan 0.000 0.476 188 E N 2.192 122.498 120.200 0.176 0.000 2.253 188 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 188 E C 0.929 177.603 176.600 0.123 0.000 1.014 188 E CA 1.014 57.487 56.400 0.123 0.000 0.823 188 E CB 0.028 29.766 29.700 0.063 0.000 0.736 188 E HN 0.326 nan 8.360 nan 0.000 0.478 189 K N -0.243 120.248 120.400 0.151 0.000 2.358 189 K HA 0.115 4.434 4.320 -0.000 0.000 0.200 189 K C 1.207 177.859 176.600 0.086 0.000 1.030 189 K CA -0.150 56.184 56.287 0.078 0.000 1.097 189 K CB -0.174 32.333 32.500 0.011 0.000 0.862 189 K HN 0.179 nan 8.250 nan 0.000 0.534 190 F N 2.399 122.398 119.950 0.082 0.000 2.069 190 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 190 F C 2.046 177.949 175.800 0.171 0.000 1.113 190 F CA 1.982 60.068 58.000 0.144 0.000 1.214 190 F CB -0.083 39.003 39.000 0.144 0.000 0.978 190 F HN 0.054 nan 8.300 nan 0.000 0.474 191 A N -0.167 122.864 122.820 0.350 0.000 1.902 191 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 191 A C 2.219 179.966 177.584 0.272 0.000 1.181 191 A CA 1.722 54.031 52.037 0.452 0.000 0.623 191 A CB -1.092 18.238 19.000 0.550 0.000 0.818 191 A HN 0.625 nan 8.150 nan 0.000 0.443 192 E N -0.294 119.996 120.200 0.151 0.000 2.153 192 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 192 E C 1.718 178.340 176.600 0.036 0.000 0.988 192 E CA 1.199 57.652 56.400 0.088 0.000 0.811 192 E CB -0.136 29.595 29.700 0.053 0.000 0.746 192 E HN 0.656 nan 8.360 nan 0.000 0.466 193 L N -0.677 120.512 121.223 -0.057 0.000 2.357 193 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 193 L C 2.092 178.898 176.870 -0.107 0.000 1.075 193 L CA 0.015 54.806 54.840 -0.082 0.000 0.830 193 L CB -0.219 41.593 42.059 -0.412 0.000 0.996 193 L HN 0.139 nan 8.230 nan 0.000 0.467 194 F N 0.258 119.985 119.950 -0.373 0.000 2.059 194 F HA -0.146 4.381 4.527 -0.000 0.000 0.289 194 F C 2.426 178.004 175.800 -0.370 0.000 1.128 194 F CA 1.320 59.003 58.000 -0.528 0.000 1.181 194 F CB -0.471 37.805 39.000 -1.206 0.000 1.012 194 F HN -0.142 nan 8.300 nan 0.000 0.473 195 Y N 0.646 120.938 120.300 -0.014 0.000 2.151 195 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 195 Y C -0.522 175.286 175.900 -0.152 0.000 1.166 195 Y CA 1.676 59.744 58.100 -0.054 0.000 1.163 195 Y CB -2.616 35.924 38.460 0.133 0.000 0.974 195 Y HN 0.178 nan 8.280 nan 0.000 0.511 196 P HA -0.064 nan 4.420 nan 0.000 0.230 196 P C 0.664 177.912 177.300 -0.087 0.000 1.158 196 P CA 1.420 64.517 63.100 -0.005 0.000 0.769 196 P CB 0.185 31.905 31.700 0.033 0.000 0.807 197 N N -2.306 116.259 118.700 -0.225 0.000 2.332 197 N HA 0.009 4.749 4.740 -0.000 0.000 0.190 197 N C 0.254 175.527 175.510 -0.394 0.000 1.117 197 N CA -0.029 52.846 53.050 -0.291 0.000 0.883 197 N CB -0.323 37.932 38.487 -0.388 0.000 1.089 197 N HN 0.110 nan 8.380 nan 0.000 0.480 198 C N 2.511 121.443 119.300 -0.613 0.000 2.642 198 C HA 0.109 4.569 4.460 -0.000 0.000 0.420 198 C C 1.501 176.329 174.990 -0.270 0.000 1.349 198 C CA 0.219 58.847 59.018 -0.649 0.000 1.821 198 C CB -0.221 26.935 27.740 -0.973 0.000 2.637 198 C HN 0.337 nan 8.230 nan 0.000 0.605 199 K N 2.190 122.483 120.400 -0.178 0.000 2.380 199 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 199 K C -0.041 176.541 176.600 -0.030 0.000 1.070 199 K CA -0.021 56.218 56.287 -0.081 0.000 1.040 199 K CB 0.262 32.724 32.500 -0.064 0.000 0.903 199 K HN 0.685 nan 8.250 nan 0.000 0.549 200 D N 1.731 122.122 120.400 -0.014 0.000 2.454 200 D HA 0.049 4.689 4.640 -0.000 0.000 0.225 200 D C -0.088 176.261 176.300 0.082 0.000 1.081 200 D CA -0.117 53.906 54.000 0.037 0.000 0.864 200 D CB 1.110 41.940 40.800 0.050 0.000 1.040 200 D HN -0.056 nan 8.370 nan 0.000 0.517 201 D N 2.899 123.344 120.400 0.075 0.000 2.144 201 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 201 D C 1.822 178.202 176.300 0.133 0.000 0.978 201 D CA 0.847 54.910 54.000 0.105 0.000 0.833 201 D CB 0.094 40.938 40.800 0.074 0.000 0.961 201 D HN 0.571 nan 8.370 nan 0.000 0.470 202 A N 0.798 123.683 122.820 0.109 0.000 1.978 202 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 202 A C 2.332 180.014 177.584 0.165 0.000 1.170 202 A CA 0.896 53.002 52.037 0.116 0.000 0.636 202 A CB -0.576 18.471 19.000 0.078 0.000 0.810 202 A HN 0.196 nan 8.150 nan 0.000 0.448 203 I N -0.861 119.815 120.570 0.177 0.000 2.333 203 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 203 I C 2.925 179.240 176.117 0.330 0.000 1.106 203 I CA 0.819 62.255 61.300 0.227 0.000 1.411 203 I CB -0.293 37.836 38.000 0.216 0.000 1.082 203 I HN 0.337 nan 8.210 nan 0.000 0.420 204 A N 1.047 124.101 122.820 0.389 0.000 1.933 204 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 204 A C 1.988 179.824 177.584 0.419 0.000 1.175 204 A CA 1.790 54.172 52.037 0.574 0.000 0.628 204 A CB -0.590 18.750 19.000 0.566 0.000 0.814 204 A HN 0.391 nan 8.150 nan 0.000 0.444 205 N N -1.692 117.172 118.700 0.272 0.000 2.270 205 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 205 N C 1.468 177.072 175.510 0.155 0.000 1.016 205 N CA 1.446 54.601 53.050 0.176 0.000 0.870 205 N CB -0.513 38.053 38.487 0.132 0.000 0.979 205 N HN 0.700 nan 8.380 nan 0.000 0.431 206 Y N 1.167 121.528 120.300 0.103 0.000 2.286 206 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 206 Y C 2.015 177.953 175.900 0.063 0.000 1.124 206 Y CA 0.911 59.050 58.100 0.065 0.000 1.178 206 Y CB -0.102 38.385 38.460 0.046 0.000 1.010 206 Y HN -0.061 nan 8.280 nan 0.000 0.536 207 L N -0.446 120.897 121.223 0.201 0.000 2.156 207 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 207 L C 2.447 179.362 176.870 0.074 0.000 1.095 207 L CA 1.166 56.081 54.840 0.125 0.000 0.770 207 L CB -0.386 41.767 42.059 0.156 0.000 0.914 207 L HN 0.113 nan 8.230 nan 0.000 0.439 208 R N -0.103 120.469 120.500 0.120 0.000 2.092 208 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 208 R C 2.538 178.805 176.300 -0.056 0.000 1.119 208 R CA 1.479 57.604 56.100 0.041 0.000 0.970 208 R CB -0.314 29.994 30.300 0.012 0.000 0.864 208 R HN 0.386 nan 8.270 nan 0.000 0.440 209 S N 0.439 116.066 115.700 -0.123 0.000 2.500 209 S HA -0.042 4.428 4.470 -0.000 0.000 0.239 209 S C 1.019 175.489 174.600 -0.217 0.000 0.989 209 S CA 0.388 58.478 58.200 -0.184 0.000 0.951 209 S CB -0.365 62.679 63.200 -0.261 0.000 0.759 209 S HN 0.097 nan 8.310 nan 0.000 0.523 210 L N 0.000 121.092 121.223 -0.218 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 210 L CA 0.000 54.732 54.840 -0.179 0.000 0.813 210 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502