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 2bvd_1_A DATA FIRST_RESID 8 DATA SEQUENCE GLKIGAWVGT QPSESAIKSF QELQGRKLDI VHQFINWSTD FSWVRPYADA DATA SEQUENCE VYNNGSILMI TWEPWEYNTV DIKNGKADAY ITRMAQDMKA YGKEIWLRPL DATA SEQUENCE HEANGDWYPW AIGYSSRVNT NETYIAAFRH IVDIFRANGA TNVKWVFNVN DATA SEQUENCE CDNVGNGTSY LGHYPGDNYV DYTSIDGYNW GTTQSWGSQW QSFDQVFSRA DATA SEQUENCE YQALASINKP IIIAEFASAE IGGNKARWIT EAYNSIRTSY NKVIAAVWFH DATA SEQUENCE ENKETDWRIN SSPEALAAYR EAIGAL 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 8 G C 0.000 174.939 174.900 0.065 0.000 0.946 8 G CA 0.000 45.130 45.100 0.051 0.000 0.502 9 L N 1.068 122.328 121.223 0.062 0.000 2.584 9 L HA 0.320 4.659 4.340 -0.002 0.000 0.272 9 L C 0.719 177.644 176.870 0.091 0.000 1.195 9 L CA 0.204 55.091 54.840 0.079 0.000 0.920 9 L CB -0.136 41.969 42.059 0.077 0.000 1.173 9 L HN 0.434 nan 8.230 nan 0.000 0.489 10 K N 6.212 126.678 120.400 0.109 0.000 2.298 10 K HA 0.353 4.671 4.320 -0.002 0.000 0.280 10 K C -0.664 176.019 176.600 0.139 0.000 1.032 10 K CA -0.542 55.808 56.287 0.105 0.000 0.958 10 K CB 0.947 33.510 32.500 0.104 0.000 0.978 10 K HN 0.469 nan 8.250 nan 0.000 0.472 11 I N 2.556 123.205 120.570 0.132 0.000 2.339 11 I HA 0.317 4.485 4.170 -0.002 0.000 0.290 11 I C 0.659 176.894 176.117 0.196 0.000 0.994 11 I CA -0.117 61.306 61.300 0.205 0.000 1.191 11 I CB 0.797 38.891 38.000 0.156 0.000 1.343 11 I HN 0.743 nan 8.210 nan 0.000 0.458 12 G N 4.066 113.029 108.800 0.272 0.000 2.730 12 G HA2 0.892 4.850 3.960 -0.002 0.000 0.289 12 G HA3 0.892 4.850 3.960 -0.002 0.000 0.289 12 G C -1.676 173.391 174.900 0.279 0.000 1.341 12 G CA -0.680 44.546 45.100 0.210 0.000 0.932 12 G HN 0.785 nan 8.290 nan 0.000 0.481 13 A N -0.504 122.403 122.820 0.145 0.000 2.594 13 A HA 0.581 4.900 4.320 -0.002 0.000 0.296 13 A C -1.518 176.141 177.584 0.125 0.000 1.061 13 A CA -0.588 51.497 52.037 0.081 0.000 0.689 13 A CB 1.075 19.770 19.000 -0.507 0.000 1.280 13 A HN 1.234 nan 8.150 nan 0.000 0.406 14 W N 4.484 125.843 121.300 0.097 0.000 2.358 14 W HA 0.431 5.089 4.660 -0.003 0.000 0.307 14 W C 0.132 176.553 176.519 -0.163 0.000 1.203 14 W CA 0.084 57.423 57.345 -0.009 0.000 1.279 14 W CB 1.516 31.024 29.460 0.081 0.000 1.264 14 W HN 0.898 nan 8.180 nan 0.000 0.474 15 V N 4.272 123.678 119.914 -0.846 0.000 3.620 15 V HA 0.285 4.404 4.120 -0.002 0.000 0.286 15 V C 1.144 176.817 176.094 -0.701 0.000 1.288 15 V CA 1.109 62.945 62.300 -0.775 0.000 1.178 15 V CB -0.460 31.009 31.823 -0.590 0.000 0.986 15 V HN 1.155 nan 8.190 nan 0.000 0.431 16 G N -0.863 107.001 108.800 -1.559 0.000 2.175 16 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 16 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 16 G C 0.237 174.745 174.900 -0.653 0.000 0.982 16 G CA 0.473 45.028 45.100 -0.908 0.000 0.641 16 G HN 1.223 nan 8.290 nan 0.000 0.527 17 T N -0.677 113.277 114.554 -1.000 0.000 2.769 17 T HA 0.503 4.851 4.350 -0.002 0.000 0.306 17 T C -0.987 173.443 174.700 -0.451 0.000 1.400 17 T CA -0.310 61.540 62.100 -0.417 0.000 1.007 17 T CB 1.433 70.209 68.868 -0.154 0.000 1.392 17 T HN 0.171 nan 8.240 nan 0.000 0.500 18 Q N 2.670 122.450 119.800 -0.033 0.000 2.315 18 Q HA 0.199 4.538 4.340 -0.002 0.000 0.289 18 Q C -2.083 173.859 176.000 -0.097 0.000 1.044 18 Q CA -1.337 54.419 55.803 -0.080 0.000 0.920 18 Q CB 0.618 29.211 28.738 -0.241 0.000 1.214 18 Q HN 0.408 nan 8.270 nan 0.000 0.392 19 P HA 0.009 nan 4.420 nan 0.000 0.231 19 P C -0.269 177.164 177.300 0.222 0.000 1.811 19 P CA -0.091 63.025 63.100 0.026 0.000 1.051 19 P CB -0.193 31.506 31.700 -0.002 0.000 1.951 20 S N 0.658 116.493 115.700 0.225 0.000 2.587 20 S HA -0.028 4.441 4.470 -0.002 0.000 0.260 20 S C 1.463 176.080 174.600 0.027 0.000 1.353 20 S CA -0.279 57.983 58.200 0.103 0.000 0.995 20 S CB 0.962 64.191 63.200 0.048 0.000 0.912 20 S HN 0.417 nan 8.310 nan 0.000 0.568 21 E N 1.012 121.202 120.200 -0.018 0.000 2.070 21 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 21 E C 1.876 178.471 176.600 -0.009 0.000 1.004 21 E CA 1.776 58.166 56.400 -0.017 0.000 0.805 21 E CB -0.436 29.245 29.700 -0.031 0.000 0.744 21 E HN 0.738 nan 8.360 nan 0.000 0.451 22 S N 0.153 115.846 115.700 -0.010 0.000 2.402 22 S HA -0.078 4.391 4.470 -0.002 0.000 0.229 22 S C 1.958 176.559 174.600 0.002 0.000 1.021 22 S CA 0.796 58.992 58.200 -0.006 0.000 0.974 22 S CB -0.119 63.076 63.200 -0.008 0.000 0.800 22 S HN 0.492 nan 8.310 nan 0.000 0.484 23 A N 1.515 124.337 122.820 0.003 0.000 1.930 23 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 23 A C 2.034 179.622 177.584 0.007 0.000 1.175 23 A CA 1.056 53.091 52.037 -0.005 0.000 0.627 23 A CB -0.640 18.341 19.000 -0.032 0.000 0.815 23 A HN 0.475 nan 8.150 nan 0.000 0.443 24 I N -0.462 120.110 120.570 0.004 0.000 2.142 24 I HA -0.273 3.896 4.170 -0.002 0.000 0.240 24 I C 2.466 178.611 176.117 0.046 0.000 1.078 24 I CA 1.669 62.979 61.300 0.017 0.000 1.343 24 I CB -0.312 37.686 38.000 -0.005 0.000 1.046 24 I HN 0.250 nan 8.210 nan 0.000 0.405 25 K N 0.489 120.901 120.400 0.020 0.000 2.057 25 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 25 K C 2.310 178.915 176.600 0.008 0.000 1.049 25 K CA 1.699 57.992 56.287 0.010 0.000 0.931 25 K CB -0.215 32.282 32.500 -0.004 0.000 0.714 25 K HN 0.186 nan 8.250 nan 0.000 0.440 26 S N 0.817 116.525 115.700 0.013 0.000 2.368 26 S HA -0.141 4.327 4.470 -0.002 0.000 0.225 26 S C 1.637 176.227 174.600 -0.016 0.000 1.030 26 S CA 1.107 59.305 58.200 -0.003 0.000 0.999 26 S CB -0.307 62.898 63.200 0.007 0.000 0.844 26 S HN 0.264 nan 8.310 nan 0.000 0.459 27 F N 2.282 122.163 119.950 -0.115 0.000 2.186 27 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 27 F C 2.422 178.148 175.800 -0.124 0.000 1.090 27 F CA 1.251 59.152 58.000 -0.165 0.000 1.307 27 F CB -0.312 38.574 39.000 -0.191 0.000 1.019 27 F HN 0.191 nan 8.300 nan 0.000 0.489 28 Q N -0.161 119.655 119.800 0.026 0.000 2.084 28 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 28 Q C 2.092 178.023 176.000 -0.114 0.000 0.978 28 Q CA 1.539 57.324 55.803 -0.030 0.000 0.844 28 Q CB -0.271 28.475 28.738 0.014 0.000 0.898 28 Q HN 0.441 nan 8.270 nan 0.000 0.426 29 E N 0.653 120.788 120.200 -0.108 0.000 2.110 29 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 29 E C 2.061 178.553 176.600 -0.180 0.000 0.988 29 E CA 0.682 57.012 56.400 -0.116 0.000 0.804 29 E CB -0.150 29.500 29.700 -0.084 0.000 0.745 29 E HN 0.206 nan 8.360 nan 0.000 0.458 30 L N 1.686 122.740 121.223 -0.281 0.000 1.994 30 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 30 L C 2.444 179.071 176.870 -0.404 0.000 1.071 30 L CA 2.128 56.743 54.840 -0.374 0.000 0.745 30 L CB -0.581 41.144 42.059 -0.556 0.000 0.892 30 L HN 0.117 nan 8.230 nan 0.000 0.431 31 Q N -1.042 118.439 119.800 -0.530 0.000 2.451 31 Q HA 0.172 4.510 4.340 -0.002 0.000 0.206 31 Q C 1.234 177.132 176.000 -0.169 0.000 0.947 31 Q CA 0.649 56.253 55.803 -0.332 0.000 0.937 31 Q CB -0.226 28.321 28.738 -0.317 0.000 1.025 31 Q HN 0.449 nan 8.270 nan 0.000 0.511 32 G N 1.176 109.880 108.800 -0.160 0.000 2.221 32 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.265 32 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.265 32 G C -0.246 174.606 174.900 -0.081 0.000 1.041 32 G CA 0.595 45.631 45.100 -0.106 0.000 0.807 32 G HN 0.492 nan 8.290 nan 0.000 0.502 33 R N -1.101 119.357 120.500 -0.069 0.000 2.664 33 R HA 0.450 4.789 4.340 -0.002 0.000 0.266 33 R C -0.149 176.148 176.300 -0.006 0.000 1.046 33 R CA -0.840 55.236 56.100 -0.039 0.000 0.885 33 R CB 0.843 31.116 30.300 -0.045 0.000 1.254 33 R HN 0.151 nan 8.270 nan 0.000 0.465 34 K N 2.616 123.016 120.400 -0.001 0.000 2.524 34 K HA 0.014 4.332 4.320 -0.002 0.000 0.279 34 K C -0.796 175.831 176.600 0.044 0.000 0.993 34 K CA 0.398 56.693 56.287 0.014 0.000 1.030 34 K CB 0.288 32.789 32.500 0.001 0.000 0.891 34 K HN 0.451 nan 8.250 nan 0.000 0.488 35 L N 5.190 126.449 121.223 0.060 0.000 2.313 35 L HA 0.090 4.429 4.340 -0.002 0.000 0.282 35 L C 0.659 177.532 176.870 0.005 0.000 1.092 35 L CA -0.286 54.596 54.840 0.070 0.000 0.831 35 L CB 1.044 43.146 42.059 0.073 0.000 1.159 35 L HN 0.854 nan 8.230 nan 0.000 0.442 36 D N 3.662 124.065 120.400 0.005 0.000 2.194 36 D HA 0.107 4.745 4.640 -0.002 0.000 0.204 36 D C 0.426 176.645 176.300 -0.134 0.000 0.964 36 D CA 1.301 55.272 54.000 -0.049 0.000 0.846 36 D CB 0.653 41.442 40.800 -0.018 0.000 0.962 36 D HN 0.310 nan 8.370 nan 0.000 0.490 37 I N 0.817 121.322 120.570 -0.109 0.000 2.533 37 I HA 0.182 4.350 4.170 -0.002 0.000 0.290 37 I C -0.838 175.224 176.117 -0.092 0.000 1.056 37 I CA -0.785 60.402 61.300 -0.189 0.000 1.057 37 I CB 3.117 41.003 38.000 -0.191 0.000 1.240 37 I HN -0.395 nan 8.210 nan 0.000 0.423 38 V N 5.159 125.001 119.914 -0.120 0.000 2.417 38 V HA 0.336 4.454 4.120 -0.002 0.000 0.291 38 V C -0.395 175.735 176.094 0.060 0.000 1.024 38 V CA -0.555 61.721 62.300 -0.041 0.000 0.861 38 V CB 1.518 33.292 31.823 -0.081 0.000 0.985 38 V HN 0.674 nan 8.190 nan 0.000 0.436 39 H N 5.184 124.274 119.070 0.032 0.000 2.459 39 H HA 0.645 5.199 4.556 -0.003 0.000 0.332 39 H C -0.487 174.969 175.328 0.213 0.000 1.094 39 H CA -0.607 55.488 56.048 0.079 0.000 1.224 39 H CB 1.568 31.410 29.762 0.135 0.000 1.449 39 H HN 0.797 nan 8.280 nan 0.000 0.484 40 Q N 4.532 124.408 119.800 0.126 0.000 2.389 40 Q HA 0.313 4.651 4.340 -0.002 0.000 0.277 40 Q C -1.975 173.891 176.000 -0.222 0.000 1.082 40 Q CA -0.917 54.946 55.803 0.099 0.000 0.810 40 Q CB 1.956 30.789 28.738 0.158 0.000 1.374 40 Q HN 0.378 nan 8.270 nan 0.000 0.422 41 F N 2.694 122.559 119.950 -0.142 0.000 2.421 41 F HA 0.621 5.146 4.527 -0.003 0.000 0.337 41 F C 0.208 176.058 175.800 0.084 0.000 1.105 41 F CA -0.773 57.181 58.000 -0.077 0.000 1.049 41 F CB 1.494 40.355 39.000 -0.231 0.000 1.139 41 F HN 0.613 nan 8.300 nan 0.000 0.479 42 I N 0.162 120.938 120.570 0.345 0.000 3.074 42 I HA 0.685 4.853 4.170 -0.002 0.000 0.310 42 I C -1.158 175.239 176.117 0.468 0.000 1.153 42 I CA -1.123 60.364 61.300 0.312 0.000 0.993 42 I CB 2.371 40.522 38.000 0.252 0.000 1.237 42 I HN 0.553 nan 8.210 nan 0.000 0.443 43 N N 1.058 120.001 118.700 0.406 0.000 2.643 43 N HA 0.354 5.093 4.740 -0.002 0.000 0.305 43 N C -0.861 175.018 175.510 0.614 0.000 1.283 43 N CA -0.520 52.846 53.050 0.525 0.000 0.946 43 N CB 0.155 38.898 38.487 0.426 0.000 1.149 43 N HN 0.848 nan 8.380 nan 0.000 0.600 44 W N -0.583 120.787 121.300 0.117 0.000 3.194 44 W HA 0.341 5.000 4.660 -0.003 0.000 0.408 44 W C 0.439 176.673 176.519 -0.475 0.000 1.072 44 W CA -0.481 56.813 57.345 -0.085 0.000 1.953 44 W CB -0.551 28.840 29.460 -0.116 0.000 1.091 44 W HN 0.691 nan 8.180 nan 0.000 0.699 45 S N -2.065 113.627 115.700 -0.012 0.000 2.754 45 S HA 0.252 4.720 4.470 -0.002 0.000 0.247 45 S C 0.229 174.863 174.600 0.058 0.000 1.031 45 S CA -0.374 57.782 58.200 -0.072 0.000 1.014 45 S CB 0.031 63.212 63.200 -0.033 0.000 0.918 45 S HN -0.147 nan 8.310 nan 0.000 0.519 46 T N 2.608 117.279 114.554 0.196 0.000 2.770 46 T HA 0.389 4.737 4.350 -0.002 0.000 0.283 46 T C -0.773 174.157 174.700 0.384 0.000 0.988 46 T CA -0.484 61.711 62.100 0.157 0.000 0.957 46 T CB 1.292 70.163 68.868 0.005 0.000 0.930 46 T HN 0.212 nan 8.240 nan 0.000 0.443 47 D N 0.974 121.559 120.400 0.308 0.000 2.329 47 D HA 0.167 4.805 4.640 -0.002 0.000 0.246 47 D C 0.698 177.149 176.300 0.253 0.000 1.111 47 D CA -0.472 53.700 54.000 0.286 0.000 0.941 47 D CB 0.920 41.862 40.800 0.237 0.000 1.169 47 D HN 0.406 nan 8.370 nan 0.000 0.441 48 F N 1.422 121.397 119.950 0.042 0.000 2.333 48 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 48 F C 2.441 178.273 175.800 0.053 0.000 1.083 48 F CA 1.446 59.445 58.000 -0.001 0.000 1.395 48 F CB -0.028 38.905 39.000 -0.112 0.000 1.056 48 F HN 0.315 nan 8.300 nan 0.000 0.529 49 S N -1.114 114.653 115.700 0.111 0.000 2.419 49 S HA -0.305 4.163 4.470 -0.002 0.000 0.233 49 S C 1.879 176.484 174.600 0.008 0.000 1.016 49 S CA 1.074 59.299 58.200 0.041 0.000 0.974 49 S CB -1.517 61.747 63.200 0.106 0.000 0.786 49 S HN 0.694 nan 8.310 nan 0.000 0.492 50 W N 1.954 123.209 121.300 -0.074 0.000 2.418 50 W HA 0.077 4.735 4.660 -0.003 0.000 0.292 50 W C 1.953 178.453 176.519 -0.032 0.000 1.213 50 W CA 0.839 58.175 57.345 -0.015 0.000 1.283 50 W CB -0.115 29.388 29.460 0.070 0.000 1.119 50 W HN 0.104 nan 8.180 nan 0.000 0.542 51 V N 1.069 121.032 119.914 0.082 0.000 2.453 51 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 51 V C 2.445 178.250 176.094 -0.482 0.000 1.048 51 V CA 2.078 64.300 62.300 -0.130 0.000 1.049 51 V CB -1.018 30.599 31.823 -0.345 0.000 0.672 51 V HN 0.181 nan 8.190 nan 0.000 0.457 52 R N 0.942 120.962 120.500 -0.800 0.000 2.133 52 R HA -0.201 4.138 4.340 -0.002 0.000 0.245 52 R C -0.046 176.035 176.300 -0.365 0.000 1.137 52 R CA 2.591 58.271 56.100 -0.700 0.000 0.947 52 R CB -1.443 28.608 30.300 -0.414 0.000 0.865 52 R HN 0.480 nan 8.270 nan 0.000 0.437 53 P HA -0.154 nan 4.420 nan 0.000 0.218 53 P C 0.697 177.770 177.300 -0.379 0.000 1.149 53 P CA 1.474 64.346 63.100 -0.380 0.000 0.817 53 P CB -0.176 31.200 31.700 -0.539 0.000 0.785 54 Y N 1.009 121.154 120.300 -0.259 0.000 2.163 54 Y HA -0.045 4.503 4.550 -0.003 0.000 0.288 54 Y C 2.947 178.792 175.900 -0.092 0.000 1.136 54 Y CA 1.243 59.235 58.100 -0.180 0.000 1.147 54 Y CB -1.772 36.569 38.460 -0.198 0.000 0.987 54 Y HN -0.068 nan 8.280 nan 0.000 0.509 55 A N 0.389 123.239 122.820 0.050 0.000 1.892 55 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 55 A C 1.929 179.721 177.584 0.347 0.000 1.188 55 A CA 2.267 54.408 52.037 0.173 0.000 0.631 55 A CB -0.888 18.076 19.000 -0.059 0.000 0.822 55 A HN 0.403 nan 8.150 nan 0.000 0.447 56 D N -0.067 120.463 120.400 0.217 0.000 2.104 56 D HA -0.085 4.553 4.640 -0.002 0.000 0.194 56 D C 2.265 178.651 176.300 0.143 0.000 0.994 56 D CA 1.640 55.783 54.000 0.237 0.000 0.830 56 D CB -0.540 40.330 40.800 0.117 0.000 0.959 56 D HN 0.441 nan 8.370 nan 0.000 0.452 57 A N 0.560 123.411 122.820 0.052 0.000 1.908 57 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 57 A C 2.555 180.142 177.584 0.004 0.000 1.181 57 A CA 1.425 53.471 52.037 0.015 0.000 0.627 57 A CB -0.767 18.226 19.000 -0.011 0.000 0.818 57 A HN 0.160 nan 8.150 nan 0.000 0.445 58 V N -1.578 118.325 119.914 -0.019 0.000 2.307 58 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 58 V C 2.375 178.302 176.094 -0.278 0.000 1.045 58 V CA 2.008 64.200 62.300 -0.180 0.000 1.024 58 V CB -1.037 30.605 31.823 -0.300 0.000 0.651 58 V HN 0.670 nan 8.190 nan 0.000 0.449 59 Y N 0.529 120.862 120.300 0.055 0.000 2.314 59 Y HA -0.072 4.477 4.550 -0.002 0.000 0.293 59 Y C 2.514 178.425 175.900 0.019 0.000 1.129 59 Y CA 1.126 59.250 58.100 0.042 0.000 1.201 59 Y CB -0.550 37.956 38.460 0.077 0.000 0.999 59 Y HN 0.277 nan 8.280 nan 0.000 0.541 60 N N 0.261 119.038 118.700 0.128 0.000 2.223 60 N HA -0.187 4.551 4.740 -0.002 0.000 0.185 60 N C 1.413 176.938 175.510 0.025 0.000 1.016 60 N CA 1.277 54.366 53.050 0.065 0.000 0.863 60 N CB -0.538 37.978 38.487 0.047 0.000 0.983 60 N HN 0.358 nan 8.380 nan 0.000 0.429 61 N N 0.041 118.739 118.700 -0.003 0.000 2.494 61 N HA -0.012 4.727 4.740 -0.002 0.000 0.182 61 N C 0.574 176.067 175.510 -0.028 0.000 1.076 61 N CA 0.868 53.905 53.050 -0.022 0.000 0.908 61 N CB -0.051 38.412 38.487 -0.040 0.000 0.967 61 N HN 0.250 nan 8.380 nan 0.000 0.449 62 G N -0.961 107.825 108.800 -0.023 0.000 2.149 62 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.235 62 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.235 62 G C -0.309 174.548 174.900 -0.071 0.000 1.018 62 G CA 0.417 45.506 45.100 -0.019 0.000 0.728 62 G HN 0.360 nan 8.290 nan 0.000 0.508 63 S N -0.968 114.634 115.700 -0.163 0.000 2.704 63 S HA 0.793 5.262 4.470 -0.002 0.000 0.305 63 S C 0.322 174.671 174.600 -0.417 0.000 1.107 63 S CA -0.681 57.376 58.200 -0.239 0.000 0.993 63 S CB 1.709 64.775 63.200 -0.224 0.000 1.110 63 S HN 0.392 nan 8.310 nan 0.000 0.534 64 I N 1.838 122.158 120.570 -0.417 0.000 2.385 64 I HA 0.300 4.468 4.170 -0.002 0.000 0.294 64 I C -0.612 175.192 176.117 -0.522 0.000 0.988 64 I CA -0.596 60.390 61.300 -0.523 0.000 1.265 64 I CB 0.941 38.480 38.000 -0.770 0.000 1.388 64 I HN 0.338 nan 8.210 nan 0.000 0.480 65 L N 7.658 128.632 121.223 -0.416 0.000 2.281 65 L HA 0.445 4.784 4.340 -0.002 0.000 0.285 65 L C -0.387 176.426 176.870 -0.095 0.000 1.074 65 L CA 0.126 54.854 54.840 -0.186 0.000 0.817 65 L CB 0.849 42.913 42.059 0.008 0.000 1.168 65 L HN 0.637 nan 8.230 nan 0.000 0.434 66 M N 6.404 125.975 119.600 -0.048 0.000 2.149 66 M HA 0.514 4.992 4.480 -0.002 0.000 0.342 66 M C -1.420 174.959 176.300 0.130 0.000 1.068 66 M CA -0.260 55.075 55.300 0.058 0.000 0.991 66 M CB 0.774 33.374 32.600 -0.000 0.000 1.596 66 M HN 0.561 nan 8.290 nan 0.000 0.439 67 I N 4.349 124.983 120.570 0.106 0.000 2.339 67 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 67 I C -0.223 175.950 176.117 0.094 0.000 0.994 67 I CA -0.595 60.759 61.300 0.090 0.000 1.191 67 I CB 1.996 40.014 38.000 0.030 0.000 1.343 67 I HN 0.605 nan 8.210 nan 0.000 0.458 68 T N 5.784 120.353 114.554 0.025 0.000 2.729 68 T HA 0.099 4.448 4.350 -0.002 0.000 0.296 68 T C -0.770 174.063 174.700 0.223 0.000 0.928 68 T CA -0.053 62.052 62.100 0.008 0.000 1.045 68 T CB 0.133 68.804 68.868 -0.329 0.000 0.902 68 T HN 0.356 nan 8.240 nan 0.000 0.500 69 W N 4.667 126.015 121.300 0.080 0.000 2.298 69 W HA 0.362 5.020 4.660 -0.003 0.000 0.327 69 W C -0.522 176.126 176.519 0.215 0.000 0.988 69 W CA -1.686 55.787 57.345 0.213 0.000 1.448 69 W CB 0.126 29.714 29.460 0.213 0.000 1.243 69 W HN 0.601 nan 8.180 nan 0.000 0.388 70 E N 7.148 127.501 120.200 0.255 0.000 2.046 70 E HA 0.161 4.509 4.350 -0.002 0.000 0.279 70 E C -2.005 174.222 176.600 -0.621 0.000 0.989 70 E CA -1.805 54.359 56.400 -0.393 0.000 0.798 70 E CB 1.329 31.043 29.700 0.023 0.000 1.086 70 E HN 0.148 nan 8.360 nan 0.000 0.399 71 P HA -0.001 nan 4.420 nan 0.000 0.225 71 P C -0.202 176.810 177.300 -0.479 0.000 1.813 71 P CA -0.248 62.039 63.100 -1.356 0.000 1.013 71 P CB -0.404 30.014 31.700 -2.138 0.000 1.961 72 W N 1.115 122.405 121.300 -0.017 0.000 2.364 72 W HA -0.135 4.524 4.660 -0.003 0.000 0.281 72 W C 1.600 178.077 176.519 -0.070 0.000 1.219 72 W CA 0.960 58.364 57.345 0.098 0.000 1.220 72 W CB -0.720 28.805 29.460 0.108 0.000 1.127 72 W HN 0.224 nan 8.180 nan 0.000 0.556 73 E N -2.126 118.082 120.200 0.015 0.000 2.442 73 E HA 0.025 4.373 4.350 -0.002 0.000 0.195 73 E C -0.738 175.474 176.600 -0.647 0.000 1.030 73 E CA 0.535 56.750 56.400 -0.307 0.000 0.869 73 E CB -0.026 29.424 29.700 -0.416 0.000 0.857 73 E HN 0.179 nan 8.360 nan 0.000 0.505 74 Y N 0.226 120.417 120.300 -0.182 0.000 2.441 74 Y HA 0.280 4.829 4.550 -0.003 0.000 0.334 74 Y C -0.090 175.636 175.900 -0.289 0.000 1.061 74 Y CA -1.787 56.180 58.100 -0.223 0.000 1.032 74 Y CB 1.085 39.381 38.460 -0.274 0.000 1.266 74 Y HN -0.116 nan 8.280 nan 0.000 0.441 75 N N -1.475 117.204 118.700 -0.035 0.000 2.491 75 N HA 0.235 4.973 4.740 -0.002 0.000 0.279 75 N C 0.909 176.369 175.510 -0.082 0.000 1.236 75 N CA -0.111 52.901 53.050 -0.062 0.000 0.982 75 N CB 0.245 38.708 38.487 -0.040 0.000 1.194 75 N HN 0.625 nan 8.380 nan 0.000 0.582 76 T N -3.278 111.244 114.554 -0.054 0.000 2.915 76 T HA -0.087 4.261 4.350 -0.002 0.000 0.269 76 T C 1.635 176.298 174.700 -0.062 0.000 1.071 76 T CA 1.077 63.129 62.100 -0.080 0.000 1.132 76 T CB -0.701 68.163 68.868 -0.005 0.000 0.878 76 T HN 0.222 nan 8.240 nan 0.000 0.479 77 V N 2.360 122.258 119.914 -0.028 0.000 2.307 77 V HA -0.142 3.976 4.120 -0.002 0.000 0.245 77 V C 2.684 178.764 176.094 -0.023 0.000 1.045 77 V CA 2.020 64.307 62.300 -0.022 0.000 1.024 77 V CB -0.672 31.149 31.823 -0.003 0.000 0.651 77 V HN 0.437 nan 8.190 nan 0.000 0.449 78 D N 0.288 120.689 120.400 0.002 0.000 2.106 78 D HA -0.185 4.453 4.640 -0.002 0.000 0.191 78 D C 2.056 178.354 176.300 -0.004 0.000 0.997 78 D CA 1.749 55.775 54.000 0.044 0.000 0.834 78 D CB -0.251 40.638 40.800 0.147 0.000 0.956 78 D HN 0.412 nan 8.370 nan 0.000 0.448 79 I N 1.136 121.668 120.570 -0.063 0.000 2.202 79 I HA -0.257 3.911 4.170 -0.002 0.000 0.242 79 I C 2.487 178.556 176.117 -0.080 0.000 1.091 79 I CA 1.193 62.439 61.300 -0.091 0.000 1.368 79 I CB -0.298 37.583 38.000 -0.198 0.000 1.058 79 I HN 0.066 nan 8.210 nan 0.000 0.410 80 K N 0.561 120.889 120.400 -0.121 0.000 2.209 80 K HA -0.135 4.183 4.320 -0.002 0.000 0.204 80 K C 1.401 177.840 176.600 -0.268 0.000 1.048 80 K CA 1.601 57.773 56.287 -0.191 0.000 0.940 80 K CB -0.309 32.111 32.500 -0.133 0.000 0.729 80 K HN 0.213 nan 8.250 nan 0.000 0.451 81 N N 0.392 118.997 118.700 -0.158 0.000 2.461 81 N HA 0.037 4.776 4.740 -0.002 0.000 0.188 81 N C 0.718 176.160 175.510 -0.115 0.000 1.134 81 N CA 1.034 54.007 53.050 -0.129 0.000 0.878 81 N CB 0.889 39.342 38.487 -0.058 0.000 0.972 81 N HN 0.599 nan 8.380 nan 0.000 0.456 82 G N 0.636 109.369 108.800 -0.112 0.000 2.157 82 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.239 82 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.239 82 G C 1.098 176.030 174.900 0.053 0.000 0.982 82 G CA 0.144 45.255 45.100 0.018 0.000 0.650 82 G HN 0.196 nan 8.290 nan 0.000 0.527 83 K N 0.244 120.666 120.400 0.036 0.000 2.362 83 K HA 0.277 4.596 4.320 -0.002 0.000 0.200 83 K C 2.219 178.852 176.600 0.056 0.000 1.046 83 K CA 1.257 57.593 56.287 0.080 0.000 0.952 83 K CB -0.141 32.437 32.500 0.131 0.000 0.753 83 K HN 0.866 nan 8.250 nan 0.000 0.466 84 A N 0.768 123.521 122.820 -0.111 0.000 2.430 84 A HA 0.059 4.377 4.320 -0.002 0.000 0.243 84 A C 0.963 178.528 177.584 -0.032 0.000 1.254 84 A CA -0.030 51.792 52.037 -0.358 0.000 0.914 84 A CB 0.136 18.649 19.000 -0.812 0.000 0.998 84 A HN -0.008 nan 8.150 nan 0.000 0.515 85 D N 0.965 121.393 120.400 0.047 0.000 2.178 85 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 85 D C 2.156 178.481 176.300 0.043 0.000 0.980 85 D CA 1.468 55.507 54.000 0.064 0.000 0.842 85 D CB -0.152 40.713 40.800 0.107 0.000 0.948 85 D HN 0.441 nan 8.370 nan 0.000 0.472 86 A N -0.102 122.762 122.820 0.074 0.000 1.902 86 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 86 A C 2.193 179.830 177.584 0.089 0.000 1.181 86 A CA 1.388 53.471 52.037 0.076 0.000 0.623 86 A CB -1.027 18.036 19.000 0.105 0.000 0.818 86 A HN 0.424 nan 8.150 nan 0.000 0.443 87 Y N 0.290 120.598 120.300 0.012 0.000 2.220 87 Y HA -0.110 4.439 4.550 -0.003 0.000 0.291 87 Y C 2.004 177.896 175.900 -0.014 0.000 1.129 87 Y CA 1.681 59.795 58.100 0.024 0.000 1.161 87 Y CB -0.177 38.324 38.460 0.068 0.000 0.997 87 Y HN 0.249 nan 8.280 nan 0.000 0.522 88 I N -0.235 120.251 120.570 -0.140 0.000 2.163 88 I HA -0.352 3.816 4.170 -0.002 0.000 0.243 88 I C 2.220 178.202 176.117 -0.224 0.000 1.085 88 I CA 1.907 63.116 61.300 -0.151 0.000 1.347 88 I CB -0.821 37.176 38.000 -0.005 0.000 1.044 88 I HN 0.235 nan 8.210 nan 0.000 0.408 89 T N 0.259 114.706 114.554 -0.178 0.000 2.720 89 T HA -0.245 4.104 4.350 -0.002 0.000 0.268 89 T C 2.016 176.558 174.700 -0.263 0.000 1.037 89 T CA 1.525 63.497 62.100 -0.213 0.000 1.144 89 T CB -0.342 68.455 68.868 -0.119 0.000 0.864 89 T HN 0.306 nan 8.240 nan 0.000 0.444 90 R N 0.137 120.509 120.500 -0.213 0.000 2.081 90 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 90 R C 2.452 178.577 176.300 -0.291 0.000 1.131 90 R CA 1.543 57.526 56.100 -0.194 0.000 0.960 90 R CB -0.317 29.922 30.300 -0.102 0.000 0.856 90 R HN 0.255 nan 8.270 nan 0.000 0.436 91 M N 0.346 119.700 119.600 -0.409 0.000 2.117 91 M HA -0.070 4.409 4.480 -0.002 0.000 0.262 91 M C 2.001 177.925 176.300 -0.627 0.000 1.065 91 M CA 2.022 57.047 55.300 -0.458 0.000 1.114 91 M CB -0.298 32.004 32.600 -0.496 0.000 1.361 91 M HN 0.239 nan 8.290 nan 0.000 0.408 92 A N -0.634 121.622 122.820 -0.938 0.000 1.902 92 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 92 A C 2.069 179.280 177.584 -0.622 0.000 1.181 92 A CA 1.886 53.149 52.037 -1.290 0.000 0.623 92 A CB -0.798 17.392 19.000 -1.350 0.000 0.818 92 A HN 0.697 nan 8.150 nan 0.000 0.443 93 Q N -0.488 119.052 119.800 -0.433 0.000 2.084 93 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 93 Q C 1.468 177.305 176.000 -0.272 0.000 0.978 93 Q CA 1.494 57.130 55.803 -0.278 0.000 0.844 93 Q CB -0.208 28.413 28.738 -0.195 0.000 0.898 93 Q HN 0.593 nan 8.270 nan 0.000 0.426 94 D N 0.166 120.376 120.400 -0.317 0.000 2.144 94 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 94 D C 1.805 177.734 176.300 -0.618 0.000 0.978 94 D CA 1.097 54.891 54.000 -0.344 0.000 0.833 94 D CB -0.057 40.600 40.800 -0.238 0.000 0.961 94 D HN 0.251 nan 8.370 nan 0.000 0.470 95 M N 0.209 119.392 119.600 -0.694 0.000 2.175 95 M HA -0.141 4.337 4.480 -0.002 0.000 0.264 95 M C 2.048 178.163 176.300 -0.309 0.000 1.063 95 M CA 0.966 55.878 55.300 -0.647 0.000 1.119 95 M CB 0.008 32.356 32.600 -0.419 0.000 1.377 95 M HN -0.156 nan 8.290 nan 0.000 0.415 96 K N 1.289 121.538 120.400 -0.252 0.000 2.026 96 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 96 K C 1.760 178.281 176.600 -0.131 0.000 1.048 96 K CA 2.099 58.294 56.287 -0.153 0.000 0.929 96 K CB -0.652 31.763 32.500 -0.142 0.000 0.713 96 K HN 0.218 nan 8.250 nan 0.000 0.439 97 A N -0.413 122.323 122.820 -0.140 0.000 1.940 97 A HA -0.170 4.148 4.320 -0.002 0.000 0.219 97 A C 2.259 179.808 177.584 -0.058 0.000 1.176 97 A CA 1.677 53.661 52.037 -0.088 0.000 0.631 97 A CB -1.052 17.906 19.000 -0.069 0.000 0.814 97 A HN 0.537 nan 8.150 nan 0.000 0.446 98 Y N -0.080 120.084 120.300 -0.226 0.000 2.181 98 Y HA 0.063 4.611 4.550 -0.003 0.000 0.288 98 Y C 2.056 177.857 175.900 -0.164 0.000 1.146 98 Y CA 1.767 59.764 58.100 -0.173 0.000 1.164 98 Y CB -0.390 37.916 38.460 -0.255 0.000 0.982 98 Y HN 0.535 nan 8.280 nan 0.000 0.515 99 G N -0.192 108.513 108.800 -0.158 0.000 2.284 99 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.247 99 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.247 99 G C 0.604 175.377 174.900 -0.211 0.000 1.012 99 G CA 0.375 45.363 45.100 -0.188 0.000 0.618 99 G HN 0.415 nan 8.290 nan 0.000 0.521 100 K N 1.001 121.205 120.400 -0.326 0.000 2.126 100 K HA 0.439 4.758 4.320 -0.002 0.000 0.257 100 K C 0.257 176.759 176.600 -0.163 0.000 1.007 100 K CA -0.445 55.615 56.287 -0.379 0.000 0.928 100 K CB 1.082 33.050 32.500 -0.886 0.000 1.013 100 K HN 0.315 nan 8.250 nan 0.000 0.473 101 E N 2.378 122.542 120.200 -0.059 0.000 2.265 101 E HA 0.067 4.416 4.350 -0.002 0.000 0.272 101 E C -0.976 175.753 176.600 0.215 0.000 1.067 101 E CA -0.056 56.413 56.400 0.115 0.000 0.900 101 E CB 0.297 30.110 29.700 0.188 0.000 1.017 101 E HN 0.309 nan 8.360 nan 0.000 0.431 102 I N 4.819 125.511 120.570 0.203 0.000 2.433 102 I HA 0.254 4.422 4.170 -0.002 0.000 0.292 102 I C -0.823 175.464 176.117 0.283 0.000 1.001 102 I CA -0.926 60.503 61.300 0.215 0.000 1.119 102 I CB 1.075 39.150 38.000 0.125 0.000 1.289 102 I HN 0.493 nan 8.210 nan 0.000 0.438 103 W N 7.229 128.516 121.300 -0.023 0.000 2.335 103 W HA 0.459 5.117 4.660 -0.004 0.000 0.307 103 W C -0.656 175.790 176.519 -0.123 0.000 1.117 103 W CA -0.853 56.449 57.345 -0.072 0.000 1.228 103 W CB 0.769 30.193 29.460 -0.060 0.000 1.240 103 W HN 0.105 nan 8.180 nan 0.000 0.468 104 L N 4.605 125.805 121.223 -0.039 0.000 2.333 104 L HA 0.499 4.838 4.340 -0.002 0.000 0.280 104 L C -0.068 176.861 176.870 0.097 0.000 1.004 104 L CA -1.018 53.759 54.840 -0.105 0.000 0.820 104 L CB 1.338 43.091 42.059 -0.509 0.000 1.247 104 L HN 0.446 nan 8.230 nan 0.000 0.416 105 R N 6.715 127.329 120.500 0.190 0.000 2.477 105 R HA 0.460 4.798 4.340 -0.002 0.000 0.285 105 R C -2.613 173.867 176.300 0.300 0.000 1.415 105 R CA -1.598 54.662 56.100 0.266 0.000 1.446 105 R CB 0.784 31.188 30.300 0.173 0.000 1.110 105 R HN 0.423 nan 8.270 nan 0.000 0.590 106 P HA 0.111 nan 4.420 nan 0.000 0.277 106 P C -0.175 177.185 177.300 0.100 0.000 1.240 106 P CA -0.281 62.952 63.100 0.221 0.000 0.798 106 P CB 1.055 32.839 31.700 0.141 0.000 0.979 107 L N -1.172 119.870 121.223 -0.301 0.000 3.865 107 L HA -0.228 4.110 4.340 -0.002 0.000 0.408 107 L C 1.316 178.364 176.870 0.296 0.000 1.209 107 L CA 0.903 55.402 54.840 -0.568 0.000 0.940 107 L CB -2.584 39.282 42.059 -0.321 0.000 1.971 107 L HN 0.688 nan 8.230 nan 0.000 0.899 108 H N 0.184 119.440 119.070 0.310 0.000 2.307 108 H HA 0.265 4.819 4.556 -0.003 0.000 0.349 108 H C 0.721 176.359 175.328 0.518 0.000 1.754 108 H CA 0.129 56.432 56.048 0.425 0.000 1.431 108 H CB 0.135 30.114 29.762 0.362 0.000 1.666 108 H HN 0.291 nan 8.280 nan 0.000 0.582 109 E N -1.180 119.151 120.200 0.219 0.000 2.257 109 E HA -0.235 4.114 4.350 -0.002 0.000 0.224 109 E C 0.786 177.265 176.600 -0.202 0.000 1.286 109 E CA 0.363 56.791 56.400 0.048 0.000 0.716 109 E CB -1.134 28.674 29.700 0.180 0.000 1.159 109 E HN 0.663 nan 8.360 nan 0.000 0.367 110 A N 1.198 123.928 122.820 -0.151 0.000 2.167 110 A HA -0.121 4.198 4.320 -0.002 0.000 0.214 110 A C 1.599 178.802 177.584 -0.634 0.000 1.151 110 A CA 0.930 52.749 52.037 -0.364 0.000 0.735 110 A CB -0.102 18.676 19.000 -0.369 0.000 0.802 110 A HN 0.467 nan 8.150 nan 0.000 0.467 111 N N 0.309 118.675 118.700 -0.557 0.000 2.370 111 N HA 0.121 4.859 4.740 -0.002 0.000 0.198 111 N C 0.638 175.864 175.510 -0.473 0.000 1.156 111 N CA 0.746 53.518 53.050 -0.464 0.000 0.839 111 N CB -0.197 38.146 38.487 -0.239 0.000 0.989 111 N HN 0.226 nan 8.380 nan 0.000 0.468 112 G N 0.515 108.869 108.800 -0.745 0.000 2.568 112 G HA2 0.301 4.260 3.960 -0.002 0.000 0.293 112 G HA3 0.301 4.260 3.960 -0.002 0.000 0.293 112 G C -0.188 174.109 174.900 -1.004 0.000 1.347 112 G CA -0.234 44.121 45.100 -1.241 0.000 1.039 112 G HN 0.284 nan 8.290 nan 0.000 0.523 113 D N -2.732 117.094 120.400 -0.958 0.000 2.513 113 D HA 0.028 4.666 4.640 -0.002 0.000 0.222 113 D C 1.089 177.234 176.300 -0.258 0.000 1.210 113 D CA -0.300 53.436 54.000 -0.440 0.000 0.825 113 D CB -0.413 40.249 40.800 -0.230 0.000 1.037 113 D HN 0.608 nan 8.370 nan 0.000 0.506 114 W N -0.493 120.614 121.300 -0.321 0.000 2.996 114 W HA 0.409 5.067 4.660 -0.003 0.000 0.270 114 W C -0.421 175.833 176.519 -0.442 0.000 1.280 114 W CA -0.548 56.580 57.345 -0.362 0.000 1.549 114 W CB -0.372 28.797 29.460 -0.486 0.000 1.079 114 W HN -0.326 nan 8.180 nan 0.000 0.629 115 Y N 2.833 122.724 120.300 -0.683 0.000 2.387 115 Y HA 0.319 4.867 4.550 -0.003 0.000 0.330 115 Y C -1.183 173.897 175.900 -1.368 0.000 1.133 115 Y CA -3.715 53.620 58.100 -1.275 0.000 1.152 115 Y CB 0.918 37.966 38.460 -2.353 0.000 1.215 115 Y HN -0.315 nan 8.280 nan 0.000 0.466 116 P HA -0.092 nan 4.420 nan 0.000 0.237 116 P C 0.313 177.134 177.300 -0.798 0.000 1.178 116 P CA 1.089 63.295 63.100 -1.490 0.000 0.766 116 P CB -0.167 31.092 31.700 -0.735 0.000 0.876 117 W N -1.177 119.824 121.300 -0.497 0.000 3.127 117 W HA 0.662 5.320 4.660 -0.003 0.000 0.344 117 W C 0.106 176.531 176.519 -0.157 0.000 1.151 117 W CA -0.504 56.659 57.345 -0.303 0.000 1.765 117 W CB -0.746 28.515 29.460 -0.330 0.000 1.085 117 W HN -0.151 nan 8.180 nan 0.000 0.596 118 A N 1.628 124.168 122.820 -0.467 0.000 2.340 118 A HA 0.357 4.676 4.320 -0.002 0.000 0.268 118 A C 1.223 178.685 177.584 -0.204 0.000 1.100 118 A CA -0.416 51.403 52.037 -0.363 0.000 0.803 118 A CB 0.571 19.204 19.000 -0.612 0.000 1.043 118 A HN 0.193 nan 8.150 nan 0.000 0.488 119 I N 2.080 122.501 120.570 -0.247 0.000 2.286 119 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 119 I C 2.344 178.357 176.117 -0.173 0.000 1.115 119 I CA 2.171 63.358 61.300 -0.189 0.000 1.392 119 I CB -1.784 36.058 38.000 -0.263 0.000 1.065 119 I HN 0.754 nan 8.210 nan 0.000 0.418 120 G N -0.880 107.771 108.800 -0.249 0.000 2.744 120 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.211 120 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.211 120 G C 0.633 175.433 174.900 -0.166 0.000 1.143 120 G CA -0.232 44.733 45.100 -0.226 0.000 0.788 120 G HN 0.301 nan 8.290 nan 0.000 0.534 121 Y N 2.675 122.809 120.300 -0.278 0.000 2.717 121 Y HA 0.102 4.651 4.550 -0.003 0.000 0.330 121 Y C 1.952 177.760 175.900 -0.154 0.000 1.217 121 Y CA -0.123 57.840 58.100 -0.229 0.000 1.506 121 Y CB 0.999 39.318 38.460 -0.234 0.000 1.268 121 Y HN 0.115 nan 8.280 nan 0.000 0.561 122 S N 1.191 116.506 115.700 -0.641 0.000 2.469 122 S HA -0.194 4.275 4.470 -0.002 0.000 0.238 122 S C 1.937 176.325 174.600 -0.353 0.000 0.998 122 S CA 0.962 58.900 58.200 -0.438 0.000 0.957 122 S CB -0.814 62.142 63.200 -0.406 0.000 0.764 122 S HN 0.762 nan 8.310 nan 0.000 0.514 123 S N 1.617 117.068 115.700 -0.414 0.000 2.481 123 S HA 0.016 4.484 4.470 -0.002 0.000 0.231 123 S C 1.082 175.655 174.600 -0.045 0.000 0.996 123 S CA 0.391 58.508 58.200 -0.139 0.000 0.942 123 S CB -0.537 62.680 63.200 0.029 0.000 0.768 123 S HN 0.492 nan 8.310 nan 0.000 0.520 124 R N -1.206 119.274 120.500 -0.033 0.000 3.954 124 R HA -0.126 4.212 4.340 -0.002 0.000 0.422 124 R C 0.964 177.273 176.300 0.015 0.000 1.091 124 R CA 0.901 56.989 56.100 -0.020 0.000 1.168 124 R CB -2.854 27.421 30.300 -0.042 0.000 1.752 124 R HN 0.498 nan 8.270 nan 0.000 0.547 125 V N 1.479 121.427 119.914 0.055 0.000 2.626 125 V HA -0.064 4.055 4.120 -0.002 0.000 0.252 125 V C 0.751 176.871 176.094 0.043 0.000 1.067 125 V CA 1.486 63.816 62.300 0.050 0.000 1.081 125 V CB -0.058 31.808 31.823 0.070 0.000 0.686 125 V HN 0.277 nan 8.190 nan 0.000 0.468 126 N N 1.778 120.509 118.700 0.052 0.000 2.422 126 N HA 0.309 5.048 4.740 -0.002 0.000 0.266 126 N C -0.097 175.436 175.510 0.039 0.000 1.007 126 N CA 0.405 53.489 53.050 0.056 0.000 0.941 126 N CB 1.501 40.029 38.487 0.067 0.000 1.115 126 N HN 0.576 nan 8.380 nan 0.000 0.492 127 T N -1.088 113.499 114.554 0.055 0.000 2.927 127 T HA 0.332 4.680 4.350 -0.002 0.000 0.286 127 T C 1.148 175.900 174.700 0.087 0.000 1.040 127 T CA -0.742 61.382 62.100 0.040 0.000 1.010 127 T CB 1.234 70.118 68.868 0.026 0.000 1.177 127 T HN 0.142 nan 8.240 nan 0.000 0.546 128 N N 0.755 119.494 118.700 0.066 0.000 2.094 128 N HA -0.130 4.609 4.740 -0.002 0.000 0.191 128 N C 1.594 177.183 175.510 0.131 0.000 1.023 128 N CA 1.609 54.726 53.050 0.112 0.000 0.857 128 N CB -0.453 38.078 38.487 0.073 0.000 1.013 128 N HN 0.700 nan 8.380 nan 0.000 0.426 129 E N -0.359 119.885 120.200 0.073 0.000 2.047 129 E HA -0.102 4.246 4.350 -0.002 0.000 0.191 129 E C 2.191 178.820 176.600 0.048 0.000 0.987 129 E CA 1.706 58.133 56.400 0.046 0.000 0.799 129 E CB -0.577 29.134 29.700 0.018 0.000 0.752 129 E HN 0.603 nan 8.360 nan 0.000 0.449 130 T N -1.697 112.892 114.554 0.058 0.000 2.821 130 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 130 T C 1.955 176.688 174.700 0.056 0.000 1.046 130 T CA 1.045 63.166 62.100 0.035 0.000 1.139 130 T CB -0.614 68.272 68.868 0.029 0.000 0.871 130 T HN 0.248 nan 8.240 nan 0.000 0.454 131 Y N 1.784 122.102 120.300 0.031 0.000 2.145 131 Y HA 0.046 4.594 4.550 -0.003 0.000 0.286 131 Y C 2.160 178.110 175.900 0.083 0.000 1.145 131 Y CA 1.208 59.356 58.100 0.080 0.000 1.148 131 Y CB -0.318 38.224 38.460 0.138 0.000 0.981 131 Y HN 0.160 nan 8.280 nan 0.000 0.507 132 I N -0.032 120.682 120.570 0.240 0.000 2.226 132 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 132 I C 2.651 178.722 176.117 -0.076 0.000 1.100 132 I CA 1.188 62.530 61.300 0.069 0.000 1.374 132 I CB -0.715 37.292 38.000 0.011 0.000 1.057 132 I HN 0.336 nan 8.210 nan 0.000 0.413 133 A N 0.743 123.526 122.820 -0.063 0.000 1.902 133 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 133 A C 2.540 180.066 177.584 -0.097 0.000 1.181 133 A CA 1.890 53.870 52.037 -0.095 0.000 0.623 133 A CB -0.812 18.140 19.000 -0.080 0.000 0.818 133 A HN 0.434 nan 8.150 nan 0.000 0.443 134 A N -1.237 121.511 122.820 -0.119 0.000 1.858 134 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 134 A C 2.104 179.600 177.584 -0.148 0.000 1.190 134 A CA 1.527 53.477 52.037 -0.145 0.000 0.617 134 A CB -0.785 18.069 19.000 -0.244 0.000 0.827 134 A HN 0.600 nan 8.150 nan 0.000 0.443 135 F N 0.419 120.142 119.950 -0.379 0.000 2.095 135 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 135 F C 2.593 178.175 175.800 -0.364 0.000 1.104 135 F CA 1.994 59.776 58.000 -0.363 0.000 1.232 135 F CB -0.092 38.708 39.000 -0.333 0.000 0.987 135 F HN 0.103 nan 8.300 nan 0.000 0.475 136 R N -1.312 119.104 120.500 -0.141 0.000 2.096 136 R HA -0.226 4.112 4.340 -0.002 0.000 0.235 136 R C 2.092 178.309 176.300 -0.139 0.000 1.127 136 R CA 1.604 57.462 56.100 -0.403 0.000 0.968 136 R CB -0.778 29.101 30.300 -0.701 0.000 0.861 136 R HN 0.381 nan 8.270 nan 0.000 0.440 137 H N 0.846 119.813 119.070 -0.171 0.000 2.357 137 H HA -0.014 4.541 4.556 -0.002 0.000 0.301 137 H C 1.846 177.132 175.328 -0.069 0.000 1.082 137 H CA 1.652 57.645 56.048 -0.092 0.000 1.342 137 H CB -0.092 29.623 29.762 -0.078 0.000 1.389 137 H HN 0.067 nan 8.280 nan 0.000 0.511 138 I N -0.773 119.716 120.570 -0.135 0.000 2.163 138 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 138 I C 2.294 178.285 176.117 -0.210 0.000 1.085 138 I CA 1.233 62.445 61.300 -0.146 0.000 1.347 138 I CB -0.321 37.531 38.000 -0.248 0.000 1.044 138 I HN 0.133 nan 8.210 nan 0.000 0.408 139 V N 0.694 120.301 119.914 -0.511 0.000 2.343 139 V HA -0.296 3.822 4.120 -0.002 0.000 0.247 139 V C 2.102 178.157 176.094 -0.064 0.000 1.051 139 V CA 1.991 63.953 62.300 -0.564 0.000 1.036 139 V CB -0.718 30.747 31.823 -0.596 0.000 0.654 139 V HN 0.394 nan 8.190 nan 0.000 0.451 140 D N 0.143 120.535 120.400 -0.015 0.000 2.104 140 D HA -0.157 4.481 4.640 -0.002 0.000 0.194 140 D C 2.050 178.355 176.300 0.007 0.000 0.994 140 D CA 1.495 55.512 54.000 0.027 0.000 0.830 140 D CB -0.255 40.556 40.800 0.019 0.000 0.959 140 D HN 0.408 nan 8.370 nan 0.000 0.452 141 I N -0.096 120.446 120.570 -0.047 0.000 2.179 141 I HA -0.268 3.900 4.170 -0.002 0.000 0.242 141 I C 2.124 178.272 176.117 0.052 0.000 1.088 141 I CA 0.720 61.994 61.300 -0.043 0.000 1.357 141 I CB -0.203 37.730 38.000 -0.111 0.000 1.051 141 I HN -0.100 nan 8.210 nan 0.000 0.409 142 F N 1.143 121.105 119.950 0.021 0.000 2.126 142 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 142 F C 2.696 178.548 175.800 0.086 0.000 1.096 142 F CA 1.539 59.609 58.000 0.116 0.000 1.255 142 F CB -0.561 38.676 39.000 0.395 0.000 0.997 142 F HN -0.095 nan 8.300 nan 0.000 0.479 143 R N -0.267 120.391 120.500 0.263 0.000 2.096 143 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 143 R C 2.373 178.711 176.300 0.064 0.000 1.127 143 R CA 1.136 57.326 56.100 0.149 0.000 0.968 143 R CB -0.783 29.584 30.300 0.112 0.000 0.861 143 R HN 0.258 nan 8.270 nan 0.000 0.440 144 A N 1.234 124.075 122.820 0.034 0.000 2.019 144 A HA -0.109 4.209 4.320 -0.002 0.000 0.219 144 A C 1.418 178.987 177.584 -0.025 0.000 1.164 144 A CA 1.197 53.233 52.037 -0.002 0.000 0.644 144 A CB -0.200 18.790 19.000 -0.017 0.000 0.805 144 A HN 0.277 nan 8.150 nan 0.000 0.449 145 N N -0.937 117.736 118.700 -0.044 0.000 2.235 145 N HA 0.173 4.912 4.740 -0.002 0.000 0.209 145 N C 0.950 176.421 175.510 -0.066 0.000 1.122 145 N CA 0.770 53.768 53.050 -0.086 0.000 0.845 145 N CB 0.571 38.954 38.487 -0.174 0.000 1.004 145 N HN 0.575 nan 8.380 nan 0.000 0.499 146 G N 1.070 109.860 108.800 -0.017 0.000 2.155 146 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.257 146 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.257 146 G C 0.454 175.362 174.900 0.012 0.000 0.983 146 G CA 0.256 45.354 45.100 -0.003 0.000 0.676 146 G HN 0.460 nan 8.290 nan 0.000 0.528 147 A N 0.384 123.231 122.820 0.045 0.000 3.074 147 A HA 0.617 4.935 4.320 -0.002 0.000 0.251 147 A C 1.569 179.240 177.584 0.145 0.000 1.695 147 A CA 1.619 53.706 52.037 0.082 0.000 1.343 147 A CB -0.393 18.683 19.000 0.127 0.000 1.078 147 A HN 0.914 nan 8.150 nan 0.000 0.644 148 T N 0.733 115.339 114.554 0.087 0.000 3.072 148 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 148 T C 1.752 176.489 174.700 0.062 0.000 1.127 148 T CA 1.483 63.635 62.100 0.088 0.000 1.107 148 T CB -0.606 68.295 68.868 0.055 0.000 0.910 148 T HN 0.824 nan 8.240 nan 0.000 0.513 149 N N 0.748 119.471 118.700 0.038 0.000 2.494 149 N HA -0.020 4.719 4.740 -0.002 0.000 0.182 149 N C 0.350 175.871 175.510 0.019 0.000 1.076 149 N CA 0.215 53.280 53.050 0.026 0.000 0.908 149 N CB -0.289 38.193 38.487 -0.008 0.000 0.967 149 N HN 0.264 nan 8.380 nan 0.000 0.449 150 V N 2.109 122.004 119.914 -0.032 0.000 2.432 150 V HA 0.164 4.282 4.120 -0.002 0.000 0.271 150 V C 0.176 176.029 176.094 -0.402 0.000 1.046 150 V CA -0.548 61.613 62.300 -0.231 0.000 0.945 150 V CB 1.108 32.720 31.823 -0.352 0.000 0.992 150 V HN 0.084 nan 8.190 nan 0.000 0.471 151 K N 4.042 124.254 120.400 -0.313 0.000 2.159 151 K HA 0.380 4.699 4.320 -0.002 0.000 0.266 151 K C -0.976 175.380 176.600 -0.406 0.000 0.975 151 K CA -0.294 55.847 56.287 -0.244 0.000 0.865 151 K CB 1.569 34.057 32.500 -0.020 0.000 1.087 151 K HN 0.592 nan 8.250 nan 0.000 0.446 152 W N 1.811 123.167 121.300 0.093 0.000 2.361 152 W HA 0.332 4.991 4.660 -0.002 0.000 0.309 152 W C -0.124 176.553 176.519 0.263 0.000 1.122 152 W CA -0.827 56.619 57.345 0.168 0.000 1.208 152 W CB 1.154 30.749 29.460 0.225 0.000 1.246 152 W HN 0.045 nan 8.180 nan 0.000 0.490 153 V N 5.760 125.984 119.914 0.516 0.000 2.334 153 V HA 0.237 4.356 4.120 -0.002 0.000 0.281 153 V C -0.325 176.127 176.094 0.597 0.000 1.016 153 V CA -1.014 61.556 62.300 0.449 0.000 0.832 153 V CB 0.216 32.197 31.823 0.264 0.000 0.999 153 V HN 0.352 nan 8.190 nan 0.000 0.439 154 F N 5.611 125.809 119.950 0.413 0.000 2.389 154 F HA 0.496 5.022 4.527 -0.003 0.000 0.337 154 F C 0.241 176.241 175.800 0.333 0.000 1.112 154 F CA 0.007 58.218 58.000 0.351 0.000 1.192 154 F CB 0.751 39.873 39.000 0.204 0.000 1.185 154 F HN 0.560 nan 8.300 nan 0.000 0.552 155 N N 4.009 122.337 118.700 -0.619 0.000 2.235 155 N HA 0.590 5.329 4.740 -0.002 0.000 0.293 155 N C -2.044 173.212 175.510 -0.422 0.000 1.083 155 N CA -0.518 52.365 53.050 -0.278 0.000 0.801 155 N CB 2.388 40.961 38.487 0.143 0.000 1.559 155 N HN 0.603 nan 8.380 nan 0.000 0.472 156 V N 0.479 120.344 119.914 -0.082 0.000 2.823 156 V HA 0.546 4.664 4.120 -0.002 0.000 0.312 156 V C 0.054 176.262 176.094 0.191 0.000 1.072 156 V CA -1.114 61.245 62.300 0.099 0.000 0.937 156 V CB 1.567 33.541 31.823 0.252 0.000 1.013 156 V HN 0.754 nan 8.190 nan 0.000 0.430 157 N N 1.698 120.521 118.700 0.206 0.000 2.453 157 N HA 0.038 4.776 4.740 -0.002 0.000 0.253 157 N C 1.463 177.123 175.510 0.250 0.000 1.252 157 N CA 0.309 53.511 53.050 0.253 0.000 0.917 157 N CB 1.565 40.223 38.487 0.286 0.000 1.117 157 N HN 1.147 nan 8.380 nan 0.000 0.442 158 C N 0.760 120.146 119.300 0.143 0.000 2.411 158 C HA 0.038 4.497 4.460 -0.002 0.000 0.279 158 C C 0.270 175.400 174.990 0.235 0.000 1.288 158 C CA 0.123 59.173 59.018 0.055 0.000 1.764 158 C CB -0.765 26.810 27.740 -0.275 0.000 1.974 158 C HN 0.551 nan 8.230 nan 0.000 0.498 159 D N 0.817 121.342 120.400 0.208 0.000 2.350 159 D HA 0.289 4.928 4.640 -0.002 0.000 0.245 159 D C -1.210 175.117 176.300 0.046 0.000 1.036 159 D CA -0.171 53.916 54.000 0.145 0.000 0.848 159 D CB 0.702 41.560 40.800 0.098 0.000 1.307 159 D HN 0.466 nan 8.370 nan 0.000 0.469 160 N N 0.108 118.731 118.700 -0.127 0.000 2.420 160 N HA 0.314 5.053 4.740 -0.002 0.000 0.262 160 N C -0.860 174.557 175.510 -0.155 0.000 1.144 160 N CA -0.170 52.748 53.050 -0.220 0.000 0.952 160 N CB 1.155 39.435 38.487 -0.345 0.000 1.081 160 N HN 0.036 nan 8.380 nan 0.000 0.480 161 V N 1.675 121.484 119.914 -0.176 0.000 2.483 161 V HA 0.849 4.968 4.120 -0.002 0.000 0.297 161 V C 0.528 176.496 176.094 -0.211 0.000 1.027 161 V CA -0.582 61.630 62.300 -0.145 0.000 0.855 161 V CB 0.871 32.689 31.823 -0.009 0.000 0.995 161 V HN 0.954 nan 8.190 nan 0.000 0.424 162 G N 4.331 113.025 108.800 -0.177 0.000 2.570 162 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.686 162 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.686 162 G C -0.882 173.919 174.900 -0.165 0.000 1.257 162 G CA -1.071 43.922 45.100 -0.180 0.000 0.846 162 G HN 0.674 nan 8.290 nan 0.000 0.627 163 N N 0.534 119.147 118.700 -0.145 0.000 2.454 163 N HA 0.453 5.191 4.740 -0.002 0.000 0.260 163 N C 1.466 176.900 175.510 -0.127 0.000 1.218 163 N CA 1.649 54.625 53.050 -0.123 0.000 0.904 163 N CB 1.034 39.457 38.487 -0.107 0.000 1.065 163 N HN 2.180 nan 8.380 nan 0.000 0.462 164 G N 0.262 108.993 108.800 -0.114 0.000 2.159 164 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.256 164 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.256 164 G C 0.221 175.043 174.900 -0.130 0.000 0.977 164 G CA 0.694 45.731 45.100 -0.105 0.000 0.652 164 G HN 0.848 nan 8.290 nan 0.000 0.531 165 T N -0.905 113.549 114.554 -0.167 0.000 2.909 165 T HA 0.762 5.110 4.350 -0.002 0.000 0.289 165 T C 0.193 174.776 174.700 -0.194 0.000 1.005 165 T CA 0.548 62.521 62.100 -0.212 0.000 1.084 165 T CB 2.128 70.838 68.868 -0.262 0.000 0.975 165 T HN 1.802 nan 8.240 nan 0.000 0.509 166 S N 1.063 116.661 115.700 -0.171 0.000 2.588 166 S HA 0.402 4.871 4.470 -0.002 0.000 0.269 166 S C -0.222 174.375 174.600 -0.006 0.000 1.157 166 S CA -0.931 57.177 58.200 -0.154 0.000 0.824 166 S CB 0.557 63.730 63.200 -0.046 0.000 1.126 166 S HN 0.543 nan 8.310 nan 0.000 0.464 167 Y N 0.476 120.848 120.300 0.119 0.000 2.263 167 Y HA 0.298 4.847 4.550 -0.002 0.000 0.292 167 Y C 1.662 177.688 175.900 0.210 0.000 1.130 167 Y CA 0.996 59.200 58.100 0.174 0.000 1.179 167 Y CB -0.209 38.309 38.460 0.096 0.000 0.998 167 Y HN 0.537 nan 8.280 nan 0.000 0.532 168 L N -2.032 119.338 121.223 0.246 0.000 3.086 168 L HA 0.324 4.663 4.340 -0.002 0.000 0.274 168 L C 2.160 179.071 176.870 0.068 0.000 1.184 168 L CA 0.320 55.206 54.840 0.076 0.000 1.002 168 L CB 0.072 42.106 42.059 -0.042 0.000 1.383 168 L HN 0.095 nan 8.230 nan 0.000 0.582 169 G N 0.522 109.414 108.800 0.153 0.000 2.432 169 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.219 169 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.219 169 G C 1.258 176.245 174.900 0.145 0.000 1.135 169 G CA 0.877 46.049 45.100 0.120 0.000 0.767 169 G HN 0.592 nan 8.290 nan 0.000 0.550 170 H N -1.996 117.094 119.070 0.033 0.000 2.520 170 H HA 0.152 4.706 4.556 -0.003 0.000 0.284 170 H C -0.274 175.112 175.328 0.097 0.000 1.037 170 H CA -1.123 54.931 56.048 0.009 0.000 1.168 170 H CB -0.744 28.829 29.762 -0.314 0.000 1.497 170 H HN 0.260 nan 8.280 nan 0.000 0.547 171 Y N 5.171 125.217 120.300 -0.424 0.000 2.496 171 Y HA 0.171 4.720 4.550 -0.002 0.000 0.334 171 Y C -1.443 174.171 175.900 -0.476 0.000 1.080 171 Y CA -2.619 55.009 58.100 -0.787 0.000 1.355 171 Y CB 1.212 39.191 38.460 -0.802 0.000 1.193 171 Y HN 0.042 nan 8.280 nan 0.000 0.523 172 P HA 0.208 nan 4.420 nan 0.000 0.249 172 P C -0.153 176.748 177.300 -0.665 0.000 1.229 172 P CA 1.052 63.706 63.100 -0.743 0.000 0.788 172 P CB 0.247 31.468 31.700 -0.799 0.000 1.072 173 G N 0.928 109.065 108.800 -1.105 0.000 2.674 173 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.686 173 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.686 173 G C -0.189 174.520 174.900 -0.319 0.000 1.195 173 G CA -0.362 44.467 45.100 -0.452 0.000 0.776 173 G HN -0.103 nan 8.290 nan 0.000 0.654 174 D N 0.351 120.743 120.400 -0.014 0.000 2.221 174 D HA -0.091 4.548 4.640 -0.002 0.000 0.204 174 D C 2.277 178.543 176.300 -0.058 0.000 0.982 174 D CA 1.363 55.379 54.000 0.026 0.000 0.857 174 D CB 0.090 40.918 40.800 0.046 0.000 0.934 174 D HN 0.410 nan 8.370 nan 0.000 0.475 175 N N -0.422 118.211 118.700 -0.112 0.000 2.520 175 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 175 N C 0.484 175.691 175.510 -0.506 0.000 1.068 175 N CA 0.609 53.480 53.050 -0.300 0.000 0.911 175 N CB -0.025 38.220 38.487 -0.403 0.000 0.961 175 N HN 0.418 nan 8.380 nan 0.000 0.446 176 Y N -0.754 119.473 120.300 -0.122 0.000 2.557 176 Y HA 0.355 4.904 4.550 -0.003 0.000 0.247 176 Y C 0.079 175.989 175.900 0.018 0.000 1.164 176 Y CA -0.283 57.756 58.100 -0.101 0.000 1.218 176 Y CB 1.038 39.412 38.460 -0.144 0.000 1.210 176 Y HN -0.285 nan 8.280 nan 0.000 0.529 177 V N 0.470 120.453 119.914 0.114 0.000 2.686 177 V HA 0.206 4.325 4.120 -0.002 0.000 0.306 177 V C -0.258 175.909 176.094 0.122 0.000 1.065 177 V CA -0.782 61.634 62.300 0.193 0.000 0.894 177 V CB 2.274 34.145 31.823 0.079 0.000 1.004 177 V HN 0.155 nan 8.190 nan 0.000 0.424 178 D N 1.960 122.431 120.400 0.118 0.000 2.323 178 D HA 0.120 4.759 4.640 -0.002 0.000 0.218 178 D C -0.588 175.416 176.300 -0.493 0.000 0.973 178 D CA 1.325 55.198 54.000 -0.212 0.000 0.890 178 D CB 0.794 41.426 40.800 -0.280 0.000 1.011 178 D HN 0.512 nan 8.370 nan 0.000 0.499 179 Y N 0.114 120.426 120.300 0.020 0.000 2.492 179 Y HA 0.237 4.785 4.550 -0.003 0.000 0.346 179 Y C 0.546 176.535 175.900 0.150 0.000 0.997 179 Y CA -1.081 57.013 58.100 -0.009 0.000 1.025 179 Y CB 1.793 40.135 38.460 -0.196 0.000 1.263 179 Y HN -0.285 nan 8.280 nan 0.000 0.454 180 T N -1.202 113.544 114.554 0.320 0.000 2.912 180 T HA 0.868 5.217 4.350 -0.002 0.000 0.280 180 T C -0.193 174.668 174.700 0.269 0.000 0.989 180 T CA -0.520 61.803 62.100 0.372 0.000 0.995 180 T CB 1.563 70.627 68.868 0.328 0.000 1.077 180 T HN 0.812 nan 8.240 nan 0.000 0.531 181 S N -0.406 115.434 115.700 0.233 0.000 2.567 181 S HA 0.690 5.158 4.470 -0.002 0.000 0.270 181 S C -1.460 173.241 174.600 0.169 0.000 1.152 181 S CA -1.118 57.188 58.200 0.176 0.000 0.835 181 S CB 0.746 64.043 63.200 0.161 0.000 1.115 181 S HN 0.851 nan 8.310 nan 0.000 0.459 182 I N 1.218 121.907 120.570 0.198 0.000 2.647 182 I HA 0.529 4.698 4.170 -0.002 0.000 0.295 182 I C -1.423 174.889 176.117 0.326 0.000 1.078 182 I CA -0.682 60.771 61.300 0.256 0.000 1.048 182 I CB 2.234 40.439 38.000 0.342 0.000 1.239 182 I HN 0.545 nan 8.210 nan 0.000 0.421 183 D N 3.317 123.898 120.400 0.301 0.000 2.248 183 D HA 0.780 5.419 4.640 -0.002 0.000 0.246 183 D C -0.248 176.103 176.300 0.085 0.000 1.027 183 D CA -0.149 54.020 54.000 0.281 0.000 0.853 183 D CB 2.340 43.352 40.800 0.353 0.000 1.243 183 D HN 0.828 nan 8.370 nan 0.000 0.462 184 G N 0.424 109.165 108.800 -0.099 0.000 2.655 184 G HA2 0.488 4.447 3.960 -0.002 0.000 0.296 184 G HA3 0.488 4.447 3.960 -0.002 0.000 0.296 184 G C -2.071 172.515 174.900 -0.524 0.000 1.485 184 G CA -0.669 44.158 45.100 -0.456 0.000 0.869 184 G HN 0.266 nan 8.290 nan 0.000 0.540 185 Y N 0.323 120.384 120.300 -0.400 0.000 2.442 185 Y HA 0.477 5.026 4.550 -0.001 0.000 0.344 185 Y C 0.091 175.735 175.900 -0.426 0.000 0.976 185 Y CA -1.064 56.648 58.100 -0.647 0.000 1.040 185 Y CB 2.689 40.328 38.460 -1.368 0.000 1.228 185 Y HN 0.549 nan 8.280 nan 0.000 0.451 186 N N 2.170 120.679 118.700 -0.320 0.000 2.439 186 N HA 0.055 4.793 4.740 -0.002 0.000 0.243 186 N C -0.431 174.955 175.510 -0.206 0.000 1.088 186 N CA -0.442 52.417 53.050 -0.318 0.000 0.940 186 N CB 0.326 38.320 38.487 -0.822 0.000 1.180 186 N HN 0.659 nan 8.380 nan 0.000 0.505 187 W N 3.492 124.816 121.300 0.040 0.000 2.800 187 W HA 0.242 4.901 4.660 -0.002 0.000 0.249 187 W C 1.792 178.288 176.519 -0.038 0.000 1.294 187 W CA 0.649 58.052 57.345 0.098 0.000 1.402 187 W CB -0.436 29.089 29.460 0.108 0.000 1.126 187 W HN 0.774 nan 8.180 nan 0.000 0.652 188 G N 0.946 109.807 108.800 0.102 0.000 2.594 188 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.297 188 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.297 188 G C 0.789 175.813 174.900 0.208 0.000 1.273 188 G CA 1.473 46.751 45.100 0.297 0.000 0.974 188 G HN 0.369 nan 8.290 nan 0.000 0.552 189 T N -2.458 112.196 114.554 0.167 0.000 3.223 189 T HA 0.397 4.746 4.350 -0.002 0.000 0.259 189 T C 1.901 176.573 174.700 -0.047 0.000 1.015 189 T CA 1.306 63.420 62.100 0.024 0.000 0.908 189 T CB -0.150 68.737 68.868 0.032 0.000 1.054 189 T HN 1.457 nan 8.240 nan 0.000 0.567 190 T N -1.274 113.269 114.554 -0.019 0.000 3.023 190 T HA 0.051 4.400 4.350 -0.002 0.000 0.266 190 T C 0.730 175.368 174.700 -0.104 0.000 1.093 190 T CA 0.265 62.340 62.100 -0.043 0.000 1.129 190 T CB -0.138 68.716 68.868 -0.023 0.000 0.899 190 T HN 0.275 nan 8.240 nan 0.000 0.491 191 Q N 1.894 121.556 119.800 -0.231 0.000 2.271 191 Q HA 0.406 4.745 4.340 -0.002 0.000 0.258 191 Q C 1.197 176.909 176.000 -0.481 0.000 0.936 191 Q CA -0.000 55.578 55.803 -0.374 0.000 0.909 191 Q CB 1.819 30.201 28.738 -0.594 0.000 1.253 191 Q HN 0.501 nan 8.270 nan 0.000 0.440 192 S N 1.972 117.522 115.700 -0.249 0.000 2.442 192 S HA -0.107 4.362 4.470 -0.002 0.000 0.236 192 S C 1.383 175.915 174.600 -0.115 0.000 1.007 192 S CA 0.643 58.751 58.200 -0.154 0.000 0.965 192 S CB -0.391 62.775 63.200 -0.057 0.000 0.773 192 S HN 0.843 nan 8.310 nan 0.000 0.504 193 W N 1.907 123.154 121.300 -0.088 0.000 2.421 193 W HA 0.280 4.939 4.660 -0.003 0.000 0.270 193 W C 0.915 177.391 176.519 -0.071 0.000 1.233 193 W CA 0.329 57.620 57.345 -0.090 0.000 1.226 193 W CB -1.085 28.298 29.460 -0.129 0.000 1.121 193 W HN 0.595 nan 8.180 nan 0.000 0.579 194 G N 1.729 110.147 108.800 -0.637 0.000 2.330 194 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.125 194 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.125 194 G C 0.011 174.313 174.900 -0.998 0.000 1.060 194 G CA -0.256 44.531 45.100 -0.522 0.000 0.743 194 G HN 0.434 nan 8.290 nan 0.000 0.480 195 S N -0.589 114.186 115.700 -1.542 0.000 2.579 195 S HA 0.663 5.132 4.470 -0.002 0.000 0.275 195 S C 0.113 174.524 174.600 -0.314 0.000 1.345 195 S CA 0.048 57.634 58.200 -1.024 0.000 1.031 195 S CB 1.718 64.486 63.200 -0.720 0.000 0.892 195 S HN 0.629 nan 8.310 nan 0.000 0.529 196 Q N 0.410 120.181 119.800 -0.049 0.000 2.451 196 Q HA 0.334 4.672 4.340 -0.002 0.000 0.281 196 Q C -1.062 175.074 176.000 0.225 0.000 1.099 196 Q CA -0.766 55.099 55.803 0.103 0.000 0.806 196 Q CB 1.380 30.195 28.738 0.128 0.000 1.419 196 Q HN 0.834 nan 8.270 nan 0.000 0.427 197 W N 2.676 124.036 121.300 0.100 0.000 2.295 197 W HA -0.006 4.652 4.660 -0.004 0.000 0.335 197 W C -0.976 175.667 176.519 0.207 0.000 1.351 197 W CA 0.966 58.401 57.345 0.151 0.000 1.273 197 W CB 0.759 30.301 29.460 0.137 0.000 1.214 197 W HN 0.541 nan 8.180 nan 0.000 0.563 198 Q N 4.222 123.990 119.800 -0.053 0.000 2.323 198 Q HA 0.147 4.486 4.340 -0.002 0.000 0.271 198 Q C 0.140 176.285 176.000 0.242 0.000 1.048 198 Q CA -0.432 55.457 55.803 0.143 0.000 0.792 198 Q CB 2.183 31.012 28.738 0.152 0.000 1.280 198 Q HN 0.544 nan 8.270 nan 0.000 0.441 199 S N 0.844 116.764 115.700 0.367 0.000 2.596 199 S HA 0.183 4.651 4.470 -0.002 0.000 0.260 199 S C 1.016 175.801 174.600 0.308 0.000 1.336 199 S CA -0.468 57.954 58.200 0.369 0.000 0.993 199 S CB 0.382 63.736 63.200 0.256 0.000 0.923 199 S HN 0.640 nan 8.310 nan 0.000 0.567 200 F N 1.138 120.972 119.950 -0.194 0.000 2.091 200 F HA -0.191 4.336 4.527 0.001 0.000 0.299 200 F C 2.087 177.961 175.800 0.124 0.000 1.103 200 F CA 2.373 60.311 58.000 -0.103 0.000 1.228 200 F CB -0.450 38.208 39.000 -0.571 0.000 0.984 200 F HN 0.657 nan 8.300 nan 0.000 0.477 201 D N -0.012 120.554 120.400 0.276 0.000 2.104 201 D HA -0.214 4.424 4.640 -0.002 0.000 0.194 201 D C 2.223 178.638 176.300 0.192 0.000 0.994 201 D CA 1.597 55.770 54.000 0.289 0.000 0.830 201 D CB -0.413 40.545 40.800 0.264 0.000 0.959 201 D HN 0.502 nan 8.370 nan 0.000 0.452 202 Q N -0.013 119.889 119.800 0.171 0.000 2.124 202 Q HA -0.106 4.232 4.340 -0.002 0.000 0.202 202 Q C 2.384 178.436 176.000 0.087 0.000 0.977 202 Q CA 0.795 56.686 55.803 0.146 0.000 0.850 202 Q CB 0.137 28.979 28.738 0.174 0.000 0.901 202 Q HN 0.166 nan 8.270 nan 0.000 0.429 203 V N -0.513 119.418 119.914 0.029 0.000 2.270 203 V HA -0.199 3.919 4.120 -0.002 0.000 0.245 203 V C 1.484 177.394 176.094 -0.307 0.000 1.043 203 V CA 1.753 63.947 62.300 -0.176 0.000 1.014 203 V CB -0.318 31.302 31.823 -0.339 0.000 0.645 203 V HN 0.276 nan 8.190 nan 0.000 0.447 204 F N -1.016 118.802 119.950 -0.220 0.000 2.717 204 F HA 0.172 4.699 4.527 -0.001 0.000 0.297 204 F C 2.510 178.352 175.800 0.070 0.000 1.113 204 F CA 0.808 58.671 58.000 -0.228 0.000 1.319 204 F CB -0.123 38.413 39.000 -0.775 0.000 1.097 204 F HN -0.023 nan 8.300 nan 0.000 0.595 205 S N 0.405 116.282 115.700 0.294 0.000 2.383 205 S HA -0.197 4.271 4.470 -0.002 0.000 0.229 205 S C 2.265 176.981 174.600 0.193 0.000 1.030 205 S CA 1.588 59.959 58.200 0.285 0.000 1.002 205 S CB -0.049 63.273 63.200 0.204 0.000 0.829 205 S HN 0.319 nan 8.310 nan 0.000 0.467 206 R N 0.526 121.109 120.500 0.138 0.000 2.066 206 R HA 0.092 4.430 4.340 -0.002 0.000 0.232 206 R C 2.704 178.947 176.300 -0.094 0.000 1.131 206 R CA 1.316 57.479 56.100 0.105 0.000 0.955 206 R CB -0.599 29.821 30.300 0.200 0.000 0.851 206 R HN 0.452 nan 8.270 nan 0.000 0.432 207 A N 0.211 122.888 122.820 -0.238 0.000 1.902 207 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 207 A C 2.001 179.419 177.584 -0.276 0.000 1.181 207 A CA 1.246 52.869 52.037 -0.689 0.000 0.623 207 A CB -0.730 18.057 19.000 -0.355 0.000 0.818 207 A HN 0.468 nan 8.150 nan 0.000 0.443 208 Y N 0.530 120.789 120.300 -0.068 0.000 2.181 208 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 208 Y C 2.527 178.389 175.900 -0.065 0.000 1.146 208 Y CA 2.273 60.382 58.100 0.016 0.000 1.164 208 Y CB -0.391 38.180 38.460 0.185 0.000 0.982 208 Y HN 0.440 nan 8.280 nan 0.000 0.515 209 Q N -0.291 119.504 119.800 -0.009 0.000 2.096 209 Q HA -0.241 4.097 4.340 -0.002 0.000 0.204 209 Q C 2.486 178.390 176.000 -0.160 0.000 0.982 209 Q CA 1.614 57.368 55.803 -0.081 0.000 0.850 209 Q CB -0.377 28.366 28.738 0.009 0.000 0.901 209 Q HN 0.628 nan 8.270 nan 0.000 0.422 210 A N 0.667 123.379 122.820 -0.181 0.000 1.873 210 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 210 A C 2.003 179.464 177.584 -0.204 0.000 1.186 210 A CA 0.981 52.929 52.037 -0.148 0.000 0.616 210 A CB -0.588 18.341 19.000 -0.119 0.000 0.823 210 A HN 0.291 nan 8.150 nan 0.000 0.442 211 L N -0.701 120.368 121.223 -0.257 0.000 2.291 211 L HA -0.113 4.226 4.340 -0.002 0.000 0.214 211 L C 2.874 179.552 176.870 -0.319 0.000 1.120 211 L CA 0.728 55.422 54.840 -0.243 0.000 0.799 211 L CB -0.471 41.498 42.059 -0.150 0.000 0.925 211 L HN 0.455 nan 8.230 nan 0.000 0.446 212 A N -0.917 121.626 122.820 -0.462 0.000 2.121 212 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 212 A C 2.313 179.743 177.584 -0.256 0.000 1.154 212 A CA 1.369 53.126 52.037 -0.467 0.000 0.679 212 A CB -0.288 18.342 19.000 -0.617 0.000 0.795 212 A HN 0.326 nan 8.150 nan 0.000 0.458 213 S N -0.604 114.965 115.700 -0.219 0.000 2.603 213 S HA 0.276 4.744 4.470 -0.002 0.000 0.220 213 S C 0.391 174.888 174.600 -0.171 0.000 0.967 213 S CA 0.051 58.154 58.200 -0.162 0.000 0.920 213 S CB -0.307 62.813 63.200 -0.135 0.000 0.773 213 S HN 0.473 nan 8.310 nan 0.000 0.529 214 I N 1.904 122.351 120.570 -0.205 0.000 2.404 214 I HA 0.247 4.416 4.170 -0.002 0.000 0.293 214 I C -0.479 175.558 176.117 -0.133 0.000 0.992 214 I CA -0.670 60.505 61.300 -0.208 0.000 1.149 214 I CB 1.581 39.375 38.000 -0.344 0.000 1.315 214 I HN -0.067 nan 8.210 nan 0.000 0.446 215 N N 6.320 124.965 118.700 -0.092 0.000 3.254 215 N HA 0.121 4.859 4.740 -0.002 0.000 0.308 215 N C -0.902 174.580 175.510 -0.046 0.000 1.281 215 N CA -0.042 52.972 53.050 -0.060 0.000 1.212 215 N CB 0.096 38.556 38.487 -0.046 0.000 1.478 215 N HN 0.294 nan 8.380 nan 0.000 0.548 216 K N 0.788 121.161 120.400 -0.044 0.000 2.469 216 K HA 0.476 4.795 4.320 -0.002 0.000 0.254 216 K C -2.748 173.856 176.600 0.006 0.000 0.939 216 K CA -1.922 54.348 56.287 -0.029 0.000 0.812 216 K CB 1.993 34.495 32.500 0.004 0.000 1.301 216 K HN -0.032 nan 8.250 nan 0.000 0.433 217 P HA 0.325 nan 4.420 nan 0.000 0.272 217 P C -0.345 177.076 177.300 0.202 0.000 1.230 217 P CA -0.240 62.937 63.100 0.129 0.000 0.788 217 P CB 0.634 32.450 31.700 0.194 0.000 0.949 218 I N 1.643 122.327 120.570 0.189 0.000 2.474 218 I HA 0.413 4.582 4.170 -0.002 0.000 0.294 218 I C 0.224 176.425 176.117 0.141 0.000 1.005 218 I CA -0.924 60.483 61.300 0.179 0.000 1.113 218 I CB 1.521 39.639 38.000 0.196 0.000 1.289 218 I HN 0.110 nan 8.210 nan 0.000 0.436 219 I N 5.748 126.381 120.570 0.105 0.000 2.441 219 I HA 0.317 4.486 4.170 -0.002 0.000 0.295 219 I C -0.287 175.862 176.117 0.054 0.000 0.994 219 I CA -0.800 60.533 61.300 0.055 0.000 1.144 219 I CB 1.851 39.861 38.000 0.017 0.000 1.314 219 I HN 0.289 nan 8.210 nan 0.000 0.445 220 I N 5.548 126.101 120.570 -0.028 0.000 2.311 220 I HA 0.132 4.300 4.170 -0.002 0.000 0.297 220 I C 1.311 177.465 176.117 0.062 0.000 1.131 220 I CA 0.322 61.567 61.300 -0.092 0.000 1.289 220 I CB 0.223 37.923 38.000 -0.501 0.000 1.446 220 I HN 0.745 nan 8.210 nan 0.000 0.524 221 A N 6.127 129.028 122.820 0.135 0.000 2.021 221 A HA 0.066 4.384 4.320 -0.002 0.000 0.216 221 A C 0.745 178.477 177.584 0.246 0.000 1.163 221 A CA 0.739 52.855 52.037 0.133 0.000 0.676 221 A CB 0.141 19.200 19.000 0.098 0.000 0.818 221 A HN 0.688 nan 8.150 nan 0.000 0.453 222 E N -0.999 119.380 120.200 0.297 0.000 2.291 222 E HA 0.518 4.866 4.350 -0.002 0.000 0.276 222 E C -1.559 175.093 176.600 0.088 0.000 0.896 222 E CA -0.586 55.985 56.400 0.284 0.000 0.774 222 E CB 1.947 31.826 29.700 0.298 0.000 1.227 222 E HN 0.372 nan 8.360 nan 0.000 0.413 223 F N 1.104 120.821 119.950 -0.388 0.000 2.654 223 F HA 0.908 5.432 4.527 -0.004 0.000 0.308 223 F C -1.533 173.563 175.800 -1.174 0.000 1.108 223 F CA -1.014 56.565 58.000 -0.702 0.000 0.957 223 F CB 1.086 40.053 39.000 -0.054 0.000 1.309 223 F HN 0.560 nan 8.300 nan 0.000 0.446 224 A N 1.087 123.027 122.820 -1.466 0.000 2.515 224 A HA 0.781 5.099 4.320 -0.002 0.000 0.292 224 A C -1.731 175.299 177.584 -0.922 0.000 1.065 224 A CA -0.228 50.770 52.037 -1.732 0.000 0.641 224 A CB 0.997 19.288 19.000 -1.183 0.000 1.306 224 A HN 1.628 nan 8.150 nan 0.000 0.441 225 S N -0.694 114.711 115.700 -0.492 0.000 2.536 225 S HA 0.730 5.199 4.470 -0.002 0.000 0.287 225 S C 0.107 174.685 174.600 -0.037 0.000 1.101 225 S CA 0.220 58.072 58.200 -0.580 0.000 0.950 225 S CB 1.343 63.786 63.200 -1.261 0.000 1.056 225 S HN 2.245 nan 8.310 nan 0.000 0.481 226 A N 2.682 125.415 122.820 -0.146 0.000 2.366 226 A HA 0.401 4.720 4.320 -0.002 0.000 0.250 226 A C 0.979 178.615 177.584 0.087 0.000 1.099 226 A CA 0.003 51.965 52.037 -0.126 0.000 0.794 226 A CB 0.038 18.961 19.000 -0.128 0.000 1.056 226 A HN 0.924 nan 8.150 nan 0.000 0.499 227 E N -0.506 119.767 120.200 0.122 0.000 2.340 227 E HA 0.068 4.416 4.350 -0.002 0.000 0.194 227 E C -0.028 176.720 176.600 0.248 0.000 0.996 227 E CA 0.390 56.915 56.400 0.208 0.000 0.869 227 E CB 0.098 29.857 29.700 0.098 0.000 0.835 227 E HN 0.517 nan 8.360 nan 0.000 0.493 228 I N 0.579 121.287 120.570 0.229 0.000 2.331 228 I HA 0.274 4.442 4.170 -0.002 0.000 0.292 228 I C 1.220 177.482 176.117 0.241 0.000 0.998 228 I CA 0.030 61.418 61.300 0.147 0.000 1.267 228 I CB 0.669 38.708 38.000 0.064 0.000 1.386 228 I HN 0.168 nan 8.210 nan 0.000 0.476 229 G N 3.945 112.769 108.800 0.040 0.000 2.168 229 G HA2 0.032 3.990 3.960 -0.002 0.000 0.197 229 G HA3 0.032 3.990 3.960 -0.002 0.000 0.197 229 G C 0.280 174.857 174.900 -0.538 0.000 0.997 229 G CA -0.151 44.938 45.100 -0.018 0.000 0.658 229 G HN 1.280 nan 8.290 nan 0.000 0.513 230 G N -0.767 107.418 108.800 -1.026 0.000 2.340 230 G HA2 0.494 4.452 3.960 -0.002 0.000 0.299 230 G HA3 0.494 4.452 3.960 -0.002 0.000 0.299 230 G C -1.700 172.645 174.900 -0.926 0.000 1.291 230 G CA 0.140 44.242 45.100 -1.662 0.000 0.841 230 G HN 0.859 nan 8.290 nan 0.000 0.500 231 N N 0.306 118.710 118.700 -0.493 0.000 2.527 231 N HA 0.195 4.934 4.740 -0.002 0.000 0.236 231 N C 0.954 176.711 175.510 0.411 0.000 0.999 231 N CA -0.452 52.610 53.050 0.020 0.000 0.935 231 N CB 1.638 40.156 38.487 0.052 0.000 1.132 231 N HN 0.669 nan 8.380 nan 0.000 0.511 232 K N 3.190 123.872 120.400 0.469 0.000 2.097 232 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 232 K C 1.501 178.406 176.600 0.508 0.000 1.050 232 K CA 1.275 57.912 56.287 0.584 0.000 0.938 232 K CB 0.043 32.792 32.500 0.415 0.000 0.718 232 K HN 0.522 nan 8.250 nan 0.000 0.442 233 A N 1.708 124.735 122.820 0.344 0.000 1.883 233 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 233 A C 2.190 179.960 177.584 0.310 0.000 1.186 233 A CA 1.705 53.909 52.037 0.279 0.000 0.624 233 A CB -0.644 18.462 19.000 0.178 0.000 0.822 233 A HN 0.404 nan 8.150 nan 0.000 0.444 234 R N -2.002 118.684 120.500 0.311 0.000 2.096 234 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 234 R C 2.044 178.575 176.300 0.386 0.000 1.127 234 R CA 1.694 57.967 56.100 0.287 0.000 0.968 234 R CB -0.406 30.041 30.300 0.244 0.000 0.861 234 R HN 0.726 nan 8.270 nan 0.000 0.440 235 W N 1.092 122.610 121.300 0.364 0.000 2.335 235 W HA -0.189 4.471 4.660 -0.001 0.000 0.311 235 W C 1.713 178.447 176.519 0.359 0.000 1.213 235 W CA 1.671 59.261 57.345 0.408 0.000 1.274 235 W CB -0.189 29.573 29.460 0.503 0.000 1.148 235 W HN 0.040 nan 8.180 nan 0.000 0.498 236 I N -0.328 120.691 120.570 0.748 0.000 2.179 236 I HA -0.352 3.816 4.170 -0.002 0.000 0.242 236 I C 2.376 178.702 176.117 0.349 0.000 1.088 236 I CA 1.862 63.547 61.300 0.641 0.000 1.357 236 I CB -1.059 37.276 38.000 0.559 0.000 1.051 236 I HN -0.101 nan 8.210 nan 0.000 0.409 237 T N 0.176 114.874 114.554 0.240 0.000 2.684 237 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 237 T C 1.820 176.561 174.700 0.068 0.000 1.036 237 T CA 1.295 63.472 62.100 0.128 0.000 1.148 237 T CB -0.207 68.723 68.868 0.103 0.000 0.863 237 T HN 0.284 nan 8.240 nan 0.000 0.436 238 E N 1.113 121.336 120.200 0.039 0.000 2.106 238 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 238 E C 2.559 179.023 176.600 -0.226 0.000 0.984 238 E CA 1.062 57.428 56.400 -0.058 0.000 0.806 238 E CB -0.575 29.108 29.700 -0.029 0.000 0.750 238 E HN 0.514 nan 8.360 nan 0.000 0.458 239 A N 0.492 123.093 122.820 -0.365 0.000 1.858 239 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 239 A C 2.103 179.198 177.584 -0.815 0.000 1.190 239 A CA 1.410 52.980 52.037 -0.778 0.000 0.617 239 A CB -1.001 17.573 19.000 -0.711 0.000 0.827 239 A HN 0.255 nan 8.150 nan 0.000 0.443 240 Y N 0.470 120.563 120.300 -0.346 0.000 2.242 240 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 240 Y C 2.551 178.288 175.900 -0.271 0.000 1.137 240 Y CA 1.525 59.451 58.100 -0.291 0.000 1.181 240 Y CB -0.216 38.145 38.460 -0.164 0.000 0.989 240 Y HN 0.318 nan 8.280 nan 0.000 0.527 241 N N -0.507 118.145 118.700 -0.080 0.000 2.084 241 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 241 N C 1.984 177.414 175.510 -0.133 0.000 1.030 241 N CA 1.645 54.648 53.050 -0.079 0.000 0.849 241 N CB -0.624 37.836 38.487 -0.045 0.000 1.012 241 N HN 0.167 nan 8.380 nan 0.000 0.423 242 S N 0.993 116.555 115.700 -0.231 0.000 2.370 242 S HA -0.023 4.445 4.470 -0.002 0.000 0.226 242 S C 2.099 176.585 174.600 -0.190 0.000 1.033 242 S CA 0.684 58.774 58.200 -0.183 0.000 1.011 242 S CB -0.223 62.843 63.200 -0.222 0.000 0.852 242 S HN 0.277 nan 8.310 nan 0.000 0.457 243 I N 1.030 121.285 120.570 -0.525 0.000 2.163 243 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 243 I C 2.643 178.671 176.117 -0.148 0.000 1.085 243 I CA 1.341 62.369 61.300 -0.453 0.000 1.347 243 I CB -0.255 37.346 38.000 -0.666 0.000 1.044 243 I HN 0.180 nan 8.210 nan 0.000 0.408 244 R N -0.039 120.390 120.500 -0.118 0.000 2.148 244 R HA -0.093 4.246 4.340 -0.002 0.000 0.223 244 R C 2.369 178.656 176.300 -0.022 0.000 1.088 244 R CA 1.822 57.897 56.100 -0.043 0.000 0.985 244 R CB -0.299 29.987 30.300 -0.024 0.000 0.880 244 R HN 0.534 nan 8.270 nan 0.000 0.451 245 T N -2.484 112.055 114.554 -0.025 0.000 2.901 245 T HA -0.013 4.336 4.350 -0.002 0.000 0.252 245 T C 1.804 176.494 174.700 -0.017 0.000 1.035 245 T CA 1.048 63.140 62.100 -0.013 0.000 1.142 245 T CB 0.094 68.954 68.868 -0.012 0.000 0.869 245 T HN 0.207 nan 8.240 nan 0.000 0.442 246 S N -1.030 114.661 115.700 -0.015 0.000 2.733 246 S HA 0.316 4.785 4.470 -0.002 0.000 0.247 246 S C -0.135 174.256 174.600 -0.348 0.000 1.043 246 S CA -0.821 57.305 58.200 -0.122 0.000 1.066 246 S CB -0.378 62.738 63.200 -0.139 0.000 1.045 246 S HN 0.508 nan 8.310 nan 0.000 0.586 247 Y N 2.950 123.072 120.300 -0.297 0.000 2.723 247 Y HA 0.478 5.025 4.550 -0.004 0.000 0.374 247 Y C 1.030 176.832 175.900 -0.164 0.000 1.062 247 Y CA -0.943 56.833 58.100 -0.540 0.000 1.321 247 Y CB -0.087 38.027 38.460 -0.576 0.000 1.405 247 Y HN 0.229 nan 8.280 nan 0.000 0.583 248 N N 0.523 119.261 118.700 0.065 0.000 2.459 248 N HA -0.105 4.633 4.740 -0.002 0.000 0.181 248 N C 1.221 176.825 175.510 0.157 0.000 1.046 248 N CA 0.857 53.967 53.050 0.100 0.000 0.904 248 N CB 0.226 38.753 38.487 0.067 0.000 0.964 248 N HN 0.508 nan 8.380 nan 0.000 0.444 249 K N 0.616 121.184 120.400 0.279 0.000 2.418 249 K HA 0.106 4.425 4.320 -0.002 0.000 0.195 249 K C 0.202 176.938 176.600 0.226 0.000 1.035 249 K CA 0.038 56.463 56.287 0.230 0.000 1.003 249 K CB 0.487 33.101 32.500 0.190 0.000 0.793 249 K HN -0.081 nan 8.250 nan 0.000 0.494 250 V N 2.719 122.779 119.914 0.243 0.000 2.508 250 V HA -0.026 4.092 4.120 -0.002 0.000 0.281 250 V C 0.966 177.122 176.094 0.103 0.000 1.041 250 V CA 0.218 62.612 62.300 0.156 0.000 1.016 250 V CB 0.736 32.602 31.823 0.072 0.000 0.984 250 V HN 0.213 nan 8.190 nan 0.000 0.478 251 I N 2.287 122.923 120.570 0.110 0.000 4.139 251 I HA 0.738 4.906 4.170 -0.002 0.000 0.335 251 I C 0.628 176.817 176.117 0.120 0.000 1.327 251 I CA 0.302 61.674 61.300 0.120 0.000 1.112 251 I CB 0.285 38.384 38.000 0.165 0.000 1.058 251 I HN 0.471 nan 8.210 nan 0.000 0.396 252 A N 1.053 123.930 122.820 0.095 0.000 2.547 252 A HA 0.913 5.232 4.320 -0.002 0.000 0.297 252 A C -1.119 176.504 177.584 0.064 0.000 1.056 252 A CA -0.079 52.029 52.037 0.118 0.000 0.688 252 A CB 1.157 20.271 19.000 0.190 0.000 1.282 252 A HN 0.461 nan 8.150 nan 0.000 0.400 253 A N 1.226 124.118 122.820 0.120 0.000 2.332 253 A HA 0.664 4.983 4.320 -0.002 0.000 0.300 253 A C -1.024 176.814 177.584 0.423 0.000 1.153 253 A CA -0.442 51.661 52.037 0.110 0.000 0.764 253 A CB 1.008 20.017 19.000 0.017 0.000 1.174 253 A HN 1.430 nan 8.150 nan 0.000 0.467 254 V N 3.913 124.114 119.914 0.478 0.000 2.304 254 V HA 0.220 4.338 4.120 -0.002 0.000 0.278 254 V C -0.065 176.458 176.094 0.716 0.000 1.018 254 V CA -0.806 61.806 62.300 0.520 0.000 0.814 254 V CB 0.793 32.797 31.823 0.301 0.000 1.021 254 V HN 0.927 nan 8.190 nan 0.000 0.440 255 W N 4.975 126.569 121.300 0.490 0.000 2.137 255 W HA 0.304 4.963 4.660 -0.001 0.000 0.344 255 W C -0.771 175.959 176.519 0.351 0.000 1.286 255 W CA -0.287 57.197 57.345 0.232 0.000 1.240 255 W CB 0.947 30.498 29.460 0.152 0.000 1.141 255 W HN 0.529 nan 8.180 nan 0.000 0.579 256 F N 5.905 125.762 119.950 -0.155 0.000 2.293 256 F HA 0.150 4.675 4.527 -0.003 0.000 0.370 256 F C 0.107 176.122 175.800 0.359 0.000 1.090 256 F CA -0.508 57.614 58.000 0.205 0.000 1.133 256 F CB -0.098 38.933 39.000 0.051 0.000 1.360 256 F HN 0.245 nan 8.300 nan 0.000 0.489 257 H N 6.308 125.523 119.070 0.241 0.000 2.818 257 H HA 0.324 4.879 4.556 -0.002 0.000 0.269 257 H C -0.989 174.350 175.328 0.019 0.000 1.277 257 H CA 0.096 56.312 56.048 0.281 0.000 1.290 257 H CB 0.396 30.286 29.762 0.214 0.000 1.479 257 H HN 0.780 nan 8.280 nan 0.000 0.507 258 E N 4.067 124.250 120.200 -0.028 0.000 2.354 258 E HA 0.058 4.406 4.350 -0.002 0.000 0.283 258 E C -1.334 175.347 176.600 0.136 0.000 0.938 258 E CA -0.853 55.540 56.400 -0.011 0.000 0.777 258 E CB 1.339 31.092 29.700 0.089 0.000 1.222 258 E HN 0.452 nan 8.360 nan 0.000 0.423 259 N N 3.891 122.599 118.700 0.014 0.000 2.448 259 N HA 0.139 4.877 4.740 -0.002 0.000 0.250 259 N C -0.524 175.010 175.510 0.038 0.000 1.136 259 N CA 0.454 53.499 53.050 -0.008 0.000 0.953 259 N CB 0.599 39.060 38.487 -0.044 0.000 1.251 259 N HN 0.519 nan 8.380 nan 0.000 0.502 260 K N 2.165 122.598 120.400 0.055 0.000 4.487 260 K HA 0.203 4.521 4.320 -0.002 0.000 0.281 260 K C 0.727 177.340 176.600 0.021 0.000 1.137 260 K CA -0.175 56.193 56.287 0.135 0.000 1.838 260 K CB 0.144 32.878 32.500 0.391 0.000 3.041 260 K HN 0.074 nan 8.250 nan 0.000 0.759 261 E N 0.423 120.675 120.200 0.086 0.000 2.153 261 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 261 E C 0.410 176.900 176.600 -0.183 0.000 0.988 261 E CA 1.079 57.514 56.400 0.059 0.000 0.811 261 E CB 0.191 30.102 29.700 0.353 0.000 0.746 261 E HN 0.226 nan 8.360 nan 0.000 0.466 262 T N -1.502 112.663 114.554 -0.647 0.000 2.681 262 T HA 0.145 4.494 4.350 -0.002 0.000 0.296 262 T C -1.782 172.425 174.700 -0.821 0.000 1.157 262 T CA -0.881 60.794 62.100 -0.708 0.000 1.025 262 T CB 1.265 69.673 68.868 -0.767 0.000 1.441 262 T HN -0.202 nan 8.240 nan 0.000 0.504 263 D N 1.090 121.190 120.400 -0.501 0.000 2.470 263 D HA 0.206 4.845 4.640 -0.002 0.000 0.226 263 D C 0.393 176.597 176.300 -0.160 0.000 1.196 263 D CA -0.302 53.538 54.000 -0.268 0.000 0.979 263 D CB -0.137 40.590 40.800 -0.121 0.000 1.059 263 D HN 0.532 nan 8.370 nan 0.000 0.515 264 W N 2.413 123.752 121.300 0.065 0.000 2.699 264 W HA 0.057 4.715 4.660 -0.003 0.000 0.249 264 W C 1.251 177.964 176.519 0.323 0.000 1.280 264 W CA -0.634 56.794 57.345 0.138 0.000 1.345 264 W CB 0.069 29.651 29.460 0.203 0.000 1.128 264 W HN -0.015 nan 8.180 nan 0.000 0.642 265 R N 1.594 122.287 120.500 0.322 0.000 2.698 265 R HA -0.029 4.310 4.340 -0.002 0.000 0.266 265 R C 1.587 178.085 176.300 0.329 0.000 1.026 265 R CA 0.195 56.410 56.100 0.191 0.000 1.102 265 R CB 0.329 30.529 30.300 -0.167 0.000 0.978 265 R HN 0.259 nan 8.270 nan 0.000 0.436 266 I N -0.145 120.602 120.570 0.295 0.000 2.567 266 I HA -0.194 3.975 4.170 -0.002 0.000 0.257 266 I C 0.826 176.897 176.117 -0.076 0.000 1.184 266 I CA 1.230 62.371 61.300 -0.265 0.000 1.451 266 I CB -0.264 37.165 38.000 -0.952 0.000 1.089 266 I HN 0.511 nan 8.210 nan 0.000 0.441 267 N N 1.271 120.009 118.700 0.063 0.000 2.389 267 N HA 0.030 4.768 4.740 -0.002 0.000 0.260 267 N C 1.081 176.623 175.510 0.053 0.000 1.191 267 N CA 0.362 53.435 53.050 0.039 0.000 0.885 267 N CB -0.131 38.374 38.487 0.030 0.000 1.162 267 N HN 0.473 nan 8.380 nan 0.000 0.512 268 S N -0.637 115.104 115.700 0.068 0.000 2.419 268 S HA -0.067 4.401 4.470 -0.002 0.000 0.233 268 S C 0.840 175.466 174.600 0.043 0.000 1.016 268 S CA 0.591 58.822 58.200 0.052 0.000 0.974 268 S CB -0.448 62.795 63.200 0.072 0.000 0.786 268 S HN 0.571 nan 8.310 nan 0.000 0.492 269 S N -0.540 115.191 115.700 0.051 0.000 2.579 269 S HA 0.612 5.081 4.470 -0.002 0.000 0.272 269 S C -2.942 171.678 174.600 0.034 0.000 1.141 269 S CA -1.402 56.822 58.200 0.041 0.000 0.843 269 S CB 1.512 64.744 63.200 0.053 0.000 1.122 269 S HN -0.059 nan 8.310 nan 0.000 0.468 270 P HA -0.002 nan 4.420 nan 0.000 0.218 270 P C 0.980 178.295 177.300 0.025 0.000 1.149 270 P CA 1.145 64.254 63.100 0.015 0.000 0.817 270 P CB 0.069 31.775 31.700 0.010 0.000 0.785 271 E N -0.437 119.787 120.200 0.040 0.000 2.107 271 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 271 E C 2.121 178.768 176.600 0.077 0.000 0.982 271 E CA 1.014 57.446 56.400 0.053 0.000 0.809 271 E CB -0.512 29.223 29.700 0.059 0.000 0.756 271 E HN 0.132 nan 8.360 nan 0.000 0.459 272 A N 1.163 124.038 122.820 0.092 0.000 1.902 272 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 272 A C 2.154 179.786 177.584 0.080 0.000 1.181 272 A CA 1.054 53.164 52.037 0.121 0.000 0.623 272 A CB -0.535 18.546 19.000 0.135 0.000 0.818 272 A HN 0.234 nan 8.150 nan 0.000 0.443 273 L N -0.197 121.046 121.223 0.033 0.000 2.017 273 L HA -0.069 4.269 4.340 -0.002 0.000 0.208 273 L C 2.690 179.568 176.870 0.013 0.000 1.073 273 L CA 2.227 57.064 54.840 -0.005 0.000 0.745 273 L CB -0.834 41.203 42.059 -0.037 0.000 0.894 273 L HN 0.346 nan 8.230 nan 0.000 0.432 274 A N -0.520 122.308 122.820 0.014 0.000 1.908 274 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 274 A C 2.446 180.036 177.584 0.010 0.000 1.181 274 A CA 1.959 53.999 52.037 0.004 0.000 0.627 274 A CB -1.197 17.808 19.000 0.008 0.000 0.818 274 A HN 0.583 nan 8.150 nan 0.000 0.445 275 A N -1.829 121.018 122.820 0.046 0.000 1.898 275 A HA -0.083 4.235 4.320 -0.002 0.000 0.216 275 A C 2.147 179.737 177.584 0.009 0.000 1.181 275 A CA 1.605 53.673 52.037 0.053 0.000 0.620 275 A CB -0.769 18.305 19.000 0.123 0.000 0.819 275 A HN 0.656 nan 8.150 nan 0.000 0.442 276 Y N 0.433 120.675 120.300 -0.097 0.000 2.145 276 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 276 Y C 2.585 178.349 175.900 -0.228 0.000 1.145 276 Y CA 2.067 60.050 58.100 -0.195 0.000 1.148 276 Y CB -0.245 38.036 38.460 -0.297 0.000 0.981 276 Y HN 0.247 nan 8.280 nan 0.000 0.507 277 R N -0.349 120.111 120.500 -0.066 0.000 2.103 277 R HA -0.239 4.100 4.340 -0.002 0.000 0.242 277 R C 2.139 178.328 176.300 -0.184 0.000 1.142 277 R CA 1.825 57.851 56.100 -0.124 0.000 0.960 277 R CB -0.306 29.947 30.300 -0.078 0.000 0.858 277 R HN 0.330 nan 8.270 nan 0.000 0.439 278 E N 0.540 120.645 120.200 -0.158 0.000 2.112 278 E HA -0.049 4.299 4.350 -0.002 0.000 0.190 278 E C 1.766 178.234 176.600 -0.219 0.000 0.979 278 E CA 1.282 57.594 56.400 -0.146 0.000 0.814 278 E CB -0.056 29.594 29.700 -0.084 0.000 0.762 278 E HN 0.298 nan 8.360 nan 0.000 0.460 279 A N 1.316 123.947 122.820 -0.315 0.000 1.930 279 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 279 A C 2.317 179.505 177.584 -0.661 0.000 1.175 279 A CA 1.502 53.289 52.037 -0.416 0.000 0.627 279 A CB -0.983 17.764 19.000 -0.421 0.000 0.815 279 A HN 0.529 nan 8.150 nan 0.000 0.443 280 I N -3.293 116.779 120.570 -0.830 0.000 2.493 280 I HA 0.311 4.480 4.170 -0.002 0.000 0.254 280 I C 1.196 177.098 176.117 -0.358 0.000 1.160 280 I CA 0.551 61.395 61.300 -0.760 0.000 1.445 280 I CB -1.134 36.465 38.000 -0.668 0.000 1.086 280 I HN 0.508 nan 8.210 nan 0.000 0.433 281 G N 0.615 109.252 108.800 -0.270 0.000 2.757 281 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.638 281 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.638 281 G C 0.465 175.297 174.900 -0.112 0.000 1.344 281 G CA 0.044 45.051 45.100 -0.156 0.000 0.855 281 G HN 0.606 nan 8.290 nan 0.000 0.537 282 A N -0.308 122.466 122.820 -0.076 0.000 1.845 282 A HA 0.447 4.765 4.320 -0.002 0.000 0.215 282 A C 1.601 179.159 177.584 -0.043 0.000 1.195 282 A CA 2.501 54.506 52.037 -0.054 0.000 0.616 282 A CB -0.347 18.629 19.000 -0.040 0.000 0.832 282 A HN 2.078 nan 8.150 nan 0.000 0.443 283 L N 0.000 121.202 121.223 -0.035 0.000 2.949 283 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 283 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 283 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502