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 3mr8_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.470 120.035 120.500 0.008 0.000 2.210 3 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 3 R C 2.008 178.313 176.300 0.009 0.000 1.010 3 R CA 0.945 57.051 56.100 0.010 0.000 1.008 3 R CB 0.030 30.335 30.300 0.008 0.000 0.923 3 R HN 0.728 nan 8.270 nan 0.000 0.469 4 R N -0.127 120.376 120.500 0.006 0.000 2.029 4 R HA 0.102 4.442 4.340 -0.000 0.000 0.210 4 R C 0.413 176.715 176.300 0.004 0.000 1.272 4 R CA 0.437 56.540 56.100 0.005 0.000 0.998 4 R CB -0.162 30.140 30.300 0.003 0.000 0.823 4 R HN -0.136 nan 8.270 nan 0.000 0.481 5 R N 1.011 121.513 120.500 0.002 0.000 2.560 5 R HA 0.119 4.459 4.340 -0.000 0.000 0.270 5 R C 1.105 177.405 176.300 0.001 0.000 1.074 5 R CA 0.200 56.300 56.100 0.001 0.000 1.140 5 R CB 0.313 30.613 30.300 -0.000 0.000 1.073 5 R HN 0.181 nan 8.270 nan 0.000 0.527 6 R N 1.365 121.864 120.500 -0.002 0.000 2.236 6 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 6 R C -0.566 175.732 176.300 -0.004 0.000 1.036 6 R CA 0.973 57.071 56.100 -0.003 0.000 1.001 6 R CB 0.052 30.348 30.300 -0.007 0.000 0.896 6 R HN 0.753 nan 8.270 nan 0.000 0.464 7 A N 1.852 124.670 122.820 -0.004 0.000 1.563 7 A HA -0.173 4.147 4.320 -0.000 0.000 0.268 7 A C -0.562 177.019 177.584 -0.006 0.000 1.078 7 A CA 0.603 52.637 52.037 -0.004 0.000 0.560 7 A CB -1.030 17.968 19.000 -0.004 0.000 1.588 7 A HN 0.600 nan 8.150 nan 0.000 0.222 8 E N 1.277 121.474 120.200 -0.006 0.000 2.404 8 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 8 E C 0.812 177.407 176.600 -0.008 0.000 1.074 8 E CA -0.334 56.062 56.400 -0.007 0.000 0.917 8 E CB 0.728 30.424 29.700 -0.006 0.000 0.965 8 E HN 0.627 nan 8.360 nan 0.000 0.433 9 V N 2.088 121.996 119.914 -0.009 0.000 3.139 9 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 9 V C 0.805 176.894 176.094 -0.009 0.000 1.095 9 V CA 0.097 62.391 62.300 -0.011 0.000 1.160 9 V CB 0.438 32.254 31.823 -0.011 0.000 1.003 9 V HN 0.631 nan 8.190 nan 0.000 0.489 10 R N 2.252 122.746 120.500 -0.010 0.000 2.308 10 R HA 0.199 4.539 4.340 -0.000 0.000 0.325 10 R C 0.040 176.336 176.300 -0.006 0.000 1.161 10 R CA -0.533 55.562 56.100 -0.008 0.000 1.022 10 R CB 0.156 30.450 30.300 -0.011 0.000 1.091 10 R HN 0.734 nan 8.270 nan 0.000 0.497 11 Q N 5.266 125.065 119.800 -0.003 0.000 2.283 11 Q HA 0.035 4.375 4.340 -0.000 0.000 0.269 11 Q C -0.387 175.614 176.000 0.002 0.000 1.187 11 Q CA 0.113 55.916 55.803 0.000 0.000 0.922 11 Q CB 0.193 28.932 28.738 0.002 0.000 1.323 11 Q HN 0.590 nan 8.270 nan 0.000 0.432 12 L N 0.758 121.983 121.223 0.002 0.000 2.466 12 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 12 L C 0.206 177.082 176.870 0.009 0.000 1.189 12 L CA -1.018 53.824 54.840 0.003 0.000 0.813 12 L CB 0.594 42.653 42.059 0.000 0.000 1.118 12 L HN 0.540 nan 8.230 nan 0.000 0.471 13 Q N 1.285 121.092 119.800 0.012 0.000 2.297 13 Q HA 0.314 4.654 4.340 -0.000 0.000 0.267 13 Q C -2.267 173.749 176.000 0.026 0.000 1.006 13 Q CA -1.663 54.151 55.803 0.018 0.000 0.896 13 Q CB 0.894 29.643 28.738 0.020 0.000 1.186 13 Q HN 0.483 nan 8.270 nan 0.000 0.392 14 P HA -0.084 nan 4.420 nan 0.000 0.270 14 P C -0.857 176.479 177.300 0.060 0.000 1.227 14 P CA -0.194 62.932 63.100 0.043 0.000 0.788 14 P CB 0.431 32.157 31.700 0.043 0.000 0.926 15 D N 0.420 120.869 120.400 0.082 0.000 2.488 15 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 15 D C 0.624 177.002 176.300 0.131 0.000 1.138 15 D CA 0.465 54.542 54.000 0.129 0.000 0.873 15 D CB 0.337 41.252 40.800 0.191 0.000 1.183 15 D HN 0.222 nan 8.370 nan 0.000 0.458 16 L N 2.910 124.221 121.223 0.146 0.000 2.653 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.231 16 L C 1.104 178.015 176.870 0.068 0.000 1.153 16 L CA -0.246 54.650 54.840 0.094 0.000 0.933 16 L CB 0.257 42.363 42.059 0.079 0.000 1.175 16 L HN 0.267 nan 8.230 nan 0.000 0.473 17 V N -2.857 117.130 119.914 0.121 0.000 3.193 17 V HA 0.014 4.134 4.120 -0.000 0.000 0.237 17 V C 1.210 177.234 176.094 -0.117 0.000 1.447 17 V CA 0.275 62.557 62.300 -0.030 0.000 1.227 17 V CB 0.251 32.028 31.823 -0.077 0.000 1.040 17 V HN 0.160 nan 8.190 nan 0.000 0.458 18 Y N 1.080 121.452 120.300 0.121 0.000 2.500 18 Y HA 0.568 5.118 4.550 -0.000 0.000 0.284 18 Y C 1.665 177.605 175.900 0.067 0.000 1.118 18 Y CA 0.670 58.827 58.100 0.094 0.000 1.241 18 Y CB 0.509 39.039 38.460 0.117 0.000 1.171 18 Y HN 0.306 nan 8.280 nan 0.000 0.540 19 G N 1.434 110.367 108.800 0.222 0.000 2.871 19 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.262 19 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.262 19 G C -1.136 173.839 174.900 0.125 0.000 1.126 19 G CA 0.007 45.188 45.100 0.135 0.000 1.130 19 G HN 0.268 nan 8.290 nan 0.000 0.549 20 D N -0.137 120.332 120.400 0.115 0.000 2.795 20 D HA 0.258 4.898 4.640 -0.000 0.000 0.206 20 D C 1.378 177.715 176.300 0.062 0.000 1.278 20 D CA 0.195 54.246 54.000 0.085 0.000 0.839 20 D CB 1.512 42.366 40.800 0.090 0.000 1.700 20 D HN 0.734 nan 8.370 nan 0.000 0.549 21 V N 2.458 122.402 119.914 0.050 0.000 2.515 21 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 21 V C 2.314 178.432 176.094 0.039 0.000 1.058 21 V CA 1.024 63.346 62.300 0.036 0.000 1.064 21 V CB -0.698 31.142 31.823 0.029 0.000 0.675 21 V HN 0.527 nan 8.190 nan 0.000 0.461 22 L N 0.455 121.717 121.223 0.065 0.000 2.083 22 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 22 L C 2.443 179.402 176.870 0.148 0.000 1.083 22 L CA 1.963 56.872 54.840 0.115 0.000 0.752 22 L CB -0.627 41.517 42.059 0.141 0.000 0.899 22 L HN 0.183 nan 8.230 nan 0.000 0.433 23 V N -0.317 119.609 119.914 0.021 0.000 2.270 23 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 23 V C 2.673 178.581 176.094 -0.310 0.000 1.043 23 V CA 2.145 64.258 62.300 -0.311 0.000 1.014 23 V CB -1.286 30.323 31.823 -0.358 0.000 0.645 23 V HN 0.730 nan 8.190 nan 0.000 0.447 24 T N -0.522 113.952 114.554 -0.134 0.000 2.759 24 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 24 T C 1.938 176.595 174.700 -0.071 0.000 1.042 24 T CA 1.528 63.572 62.100 -0.093 0.000 1.140 24 T CB -0.624 68.233 68.868 -0.018 0.000 0.864 24 T HN 0.481 nan 8.240 nan 0.000 0.455 25 A N 0.772 123.578 122.820 -0.023 0.000 1.978 25 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 25 A C 2.030 179.610 177.584 -0.007 0.000 1.170 25 A CA 1.355 53.389 52.037 -0.005 0.000 0.636 25 A CB -1.127 17.888 19.000 0.026 0.000 0.810 25 A HN 0.541 nan 8.150 nan 0.000 0.448 26 F N 0.691 120.554 119.950 -0.144 0.000 2.234 26 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 26 F C 1.905 177.565 175.800 -0.233 0.000 1.087 26 F CA 1.186 59.094 58.000 -0.154 0.000 1.340 26 F CB 0.052 38.943 39.000 -0.181 0.000 1.031 26 F HN 0.136 nan 8.300 nan 0.000 0.500 27 I N 0.561 121.032 120.570 -0.166 0.000 2.286 27 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 27 I C 1.822 177.854 176.117 -0.142 0.000 1.115 27 I CA 1.096 62.298 61.300 -0.164 0.000 1.392 27 I CB -1.605 36.314 38.000 -0.135 0.000 1.065 27 I HN 0.233 nan 8.210 nan 0.000 0.418 28 N N 1.540 120.166 118.700 -0.124 0.000 2.166 28 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 28 N C 1.680 177.109 175.510 -0.136 0.000 1.019 28 N CA 1.006 53.996 53.050 -0.101 0.000 0.856 28 N CB -0.247 38.196 38.487 -0.074 0.000 0.993 28 N HN 0.374 nan 8.380 nan 0.000 0.426 29 K N 0.928 121.203 120.400 -0.208 0.000 2.097 29 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 29 K C 1.874 178.326 176.600 -0.247 0.000 1.050 29 K CA 0.482 56.624 56.287 -0.242 0.000 0.938 29 K CB -0.223 32.075 32.500 -0.337 0.000 0.718 29 K HN 0.220 nan 8.250 nan 0.000 0.442 30 I N 0.983 121.374 120.570 -0.297 0.000 2.546 30 I HA -0.041 4.129 4.170 -0.000 0.000 0.255 30 I C 1.451 177.509 176.117 -0.098 0.000 1.163 30 I CA 0.230 61.412 61.300 -0.197 0.000 1.457 30 I CB -0.780 37.124 38.000 -0.160 0.000 1.092 30 I HN 0.196 nan 8.210 nan 0.000 0.434 31 M N 2.917 122.464 119.600 -0.090 0.000 2.474 31 M HA -0.035 4.445 4.480 -0.000 0.000 0.352 31 M C -0.063 176.213 176.300 -0.040 0.000 1.690 31 M CA 0.685 55.956 55.300 -0.048 0.000 1.112 31 M CB -0.065 32.509 32.600 -0.044 0.000 2.062 31 M HN 0.062 nan 8.290 nan 0.000 0.461 32 R N 4.556 125.042 120.500 -0.023 0.000 2.294 32 R HA 0.200 4.540 4.340 -0.000 0.000 0.319 32 R C -0.357 175.937 176.300 -0.009 0.000 0.984 32 R CA -0.608 55.481 56.100 -0.017 0.000 0.861 32 R CB 0.845 31.139 30.300 -0.011 0.000 1.104 32 R HN 0.748 nan 8.270 nan 0.000 0.451 33 D N 1.894 122.287 120.400 -0.011 0.000 2.870 33 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 33 D C 0.417 176.714 176.300 -0.005 0.000 1.147 33 D CA 1.705 55.701 54.000 -0.006 0.000 0.757 33 D CB -1.129 39.669 40.800 -0.002 0.000 1.091 33 D HN 1.096 nan 8.370 nan 0.000 0.429 34 G N 0.471 109.267 108.800 -0.008 0.000 2.333 34 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.296 34 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.296 34 G C 0.045 174.946 174.900 0.002 0.000 1.059 34 G CA 0.474 45.571 45.100 -0.005 0.000 1.050 34 G HN 0.448 nan 8.290 nan 0.000 0.508 35 K N 0.152 120.554 120.400 0.004 0.000 2.606 35 K HA 0.250 4.570 4.320 -0.000 0.000 0.196 35 K C 1.335 177.947 176.600 0.020 0.000 1.048 35 K CA -0.485 55.810 56.287 0.013 0.000 1.017 35 K CB 1.171 33.681 32.500 0.016 0.000 1.413 35 K HN 0.302 nan 8.250 nan 0.000 0.568 36 K N 1.676 122.088 120.400 0.020 0.000 1.991 36 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 36 K C 1.196 177.830 176.600 0.057 0.000 1.049 36 K CA 1.532 57.837 56.287 0.029 0.000 0.932 36 K CB 0.137 32.653 32.500 0.027 0.000 0.717 36 K HN 0.324 nan 8.250 nan 0.000 0.441 37 N N 1.296 120.031 118.700 0.058 0.000 2.192 37 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 37 N C 1.827 177.390 175.510 0.088 0.000 1.013 37 N CA 1.076 54.172 53.050 0.077 0.000 0.863 37 N CB -0.271 38.249 38.487 0.055 0.000 0.990 37 N HN 0.205 nan 8.380 nan 0.000 0.430 38 L N 1.165 122.428 121.223 0.067 0.000 2.005 38 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 38 L C 2.215 179.138 176.870 0.087 0.000 1.072 38 L CA 1.690 56.571 54.840 0.068 0.000 0.744 38 L CB -0.932 41.155 42.059 0.047 0.000 0.895 38 L HN 0.085 nan 8.230 nan 0.000 0.433 39 A N -0.436 122.428 122.820 0.073 0.000 1.933 39 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 39 A C 2.431 180.090 177.584 0.125 0.000 1.175 39 A CA 1.756 53.839 52.037 0.076 0.000 0.628 39 A CB -1.179 17.837 19.000 0.026 0.000 0.814 39 A HN 0.616 nan 8.150 nan 0.000 0.444 40 A N -0.188 122.721 122.820 0.148 0.000 1.851 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 40 A C 2.285 180.104 177.584 0.391 0.000 1.195 40 A CA 1.818 54.004 52.037 0.248 0.000 0.622 40 A CB -0.618 18.579 19.000 0.329 0.000 0.831 40 A HN 0.515 nan 8.150 nan 0.000 0.444 41 R N -0.338 120.365 120.500 0.340 0.000 2.083 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 41 R C 2.039 178.479 176.300 0.235 0.000 1.137 41 R CA 1.894 58.181 56.100 0.313 0.000 0.951 41 R CB -0.486 29.916 30.300 0.171 0.000 0.851 41 R HN 0.608 nan 8.270 nan 0.000 0.434 42 I N 0.235 120.911 120.570 0.176 0.000 2.264 42 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 42 I C 2.215 178.425 176.117 0.154 0.000 1.111 42 I CA 1.211 62.597 61.300 0.142 0.000 1.382 42 I CB -0.350 37.726 38.000 0.126 0.000 1.060 42 I HN 0.204 nan 8.210 nan 0.000 0.418 43 F N 1.190 121.135 119.950 -0.008 0.000 2.128 43 F HA -0.207 4.320 4.527 0.000 0.000 0.295 43 F C 2.230 177.928 175.800 -0.171 0.000 1.100 43 F CA 1.390 59.314 58.000 -0.126 0.000 1.260 43 F CB -0.684 38.145 39.000 -0.286 0.000 1.009 43 F HN -0.035 nan 8.300 nan 0.000 0.476 44 Y N 0.613 120.854 120.300 -0.098 0.000 2.421 44 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 44 Y C 2.194 178.006 175.900 -0.147 0.000 1.136 44 Y CA 0.912 58.902 58.100 -0.183 0.000 1.255 44 Y CB -0.662 37.806 38.460 0.013 0.000 0.991 44 Y HN 0.085 nan 8.280 nan 0.000 0.552 45 D N 0.190 120.618 120.400 0.047 0.000 2.097 45 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 45 D C 2.287 178.563 176.300 -0.040 0.000 0.989 45 D CA 1.487 55.501 54.000 0.023 0.000 0.827 45 D CB -0.509 40.321 40.800 0.049 0.000 0.966 45 D HN 0.339 nan 8.370 nan 0.000 0.456 46 A N 0.360 123.121 122.820 -0.098 0.000 1.969 46 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 46 A C 2.500 179.966 177.584 -0.196 0.000 1.169 46 A CA 1.137 53.100 52.037 -0.123 0.000 0.635 46 A CB -0.892 18.043 19.000 -0.108 0.000 0.810 46 A HN 0.344 nan 8.150 nan 0.000 0.445 47 C N -0.261 118.847 119.300 -0.320 0.000 2.413 47 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 47 C C 2.656 177.586 174.990 -0.101 0.000 1.248 47 C CA 1.228 60.086 59.018 -0.267 0.000 1.742 47 C CB -0.730 26.855 27.740 -0.258 0.000 2.017 47 C HN 0.487 nan 8.230 nan 0.000 0.481 48 K N 0.730 121.094 120.400 -0.059 0.000 2.155 48 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 48 K C 1.751 178.329 176.600 -0.036 0.000 1.052 48 K CA 0.937 57.208 56.287 -0.027 0.000 0.948 48 K CB -0.415 32.080 32.500 -0.007 0.000 0.728 48 K HN 0.443 nan 8.250 nan 0.000 0.448 49 I N 1.400 121.940 120.570 -0.050 0.000 2.493 49 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 49 I C 2.091 178.163 176.117 -0.075 0.000 1.160 49 I CA 0.783 62.051 61.300 -0.053 0.000 1.445 49 I CB -0.777 37.194 38.000 -0.049 0.000 1.086 49 I HN -0.016 nan 8.210 nan 0.000 0.433 50 I N 0.880 121.402 120.570 -0.081 0.000 2.179 50 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 50 I C 2.470 178.556 176.117 -0.052 0.000 1.088 50 I CA 1.455 62.710 61.300 -0.076 0.000 1.357 50 I CB -1.254 36.699 38.000 -0.077 0.000 1.051 50 I HN 0.357 nan 8.210 nan 0.000 0.409 51 Q N 0.081 119.859 119.800 -0.037 0.000 2.297 51 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 51 Q C 2.005 177.991 176.000 -0.023 0.000 0.962 51 Q CA 0.684 56.474 55.803 -0.022 0.000 0.879 51 Q CB 0.050 28.782 28.738 -0.010 0.000 0.947 51 Q HN 0.474 nan 8.270 nan 0.000 0.462 52 E N 0.966 121.148 120.200 -0.030 0.000 2.028 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 52 E C 1.833 178.415 176.600 -0.031 0.000 0.988 52 E CA 0.955 57.339 56.400 -0.026 0.000 0.799 52 E CB 0.148 29.832 29.700 -0.026 0.000 0.755 52 E HN 0.213 nan 8.360 nan 0.000 0.447 53 K N 0.166 120.537 120.400 -0.048 0.000 1.975 53 K HA -0.012 4.308 4.320 -0.000 0.000 0.210 53 K C 1.524 178.102 176.600 -0.036 0.000 1.041 53 K CA 0.741 56.997 56.287 -0.051 0.000 0.942 53 K CB -0.872 31.575 32.500 -0.089 0.000 0.729 53 K HN 0.101 nan 8.250 nan 0.000 0.439 54 T N -0.753 113.779 114.554 -0.037 0.000 2.895 54 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 54 T C 0.672 175.362 174.700 -0.018 0.000 1.014 54 T CA -0.607 61.478 62.100 -0.024 0.000 1.037 54 T CB 1.529 70.383 68.868 -0.024 0.000 1.006 54 T HN 0.316 nan 8.240 nan 0.000 0.468 55 G N 3.225 112.019 108.800 -0.011 0.000 3.186 55 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 55 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 55 G C 0.425 175.324 174.900 -0.002 0.000 1.222 55 G CA -0.009 45.087 45.100 -0.006 0.000 0.921 55 G HN 0.542 nan 8.290 nan 0.000 0.504 56 Q N 1.055 120.853 119.800 -0.004 0.000 2.235 56 Q HA 0.182 4.522 4.340 -0.000 0.000 0.250 56 Q C 0.323 176.327 176.000 0.007 0.000 0.909 56 Q CA -0.331 55.473 55.803 0.001 0.000 0.910 56 Q CB 1.440 30.177 28.738 -0.003 0.000 1.223 56 Q HN 0.731 nan 8.270 nan 0.000 0.432 57 E N 3.305 123.518 120.200 0.021 0.000 2.415 57 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 57 E C -1.726 174.889 176.600 0.025 0.000 0.995 57 E CA -1.413 55.012 56.400 0.041 0.000 0.915 57 E CB 0.563 30.300 29.700 0.061 0.000 0.951 57 E HN 0.256 nan 8.360 nan 0.000 0.449 58 P HA -0.185 nan 4.420 nan 0.000 0.222 58 P C 1.361 178.614 177.300 -0.078 0.000 1.147 58 P CA 0.508 63.575 63.100 -0.055 0.000 0.790 58 P CB 0.132 31.771 31.700 -0.101 0.000 0.780 59 L N 0.760 121.950 121.223 -0.056 0.000 1.961 59 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 59 L C 2.416 179.308 176.870 0.037 0.000 1.072 59 L CA 2.248 57.048 54.840 -0.066 0.000 0.749 59 L CB -1.458 40.620 42.059 0.032 0.000 0.889 59 L HN -0.231 nan 8.230 nan 0.000 0.432 60 K N -0.991 119.431 120.400 0.037 0.000 2.217 60 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 60 K C 1.831 178.445 176.600 0.024 0.000 1.051 60 K CA 1.262 57.568 56.287 0.031 0.000 0.952 60 K CB -0.375 32.139 32.500 0.024 0.000 0.736 60 K HN 0.286 nan 8.250 nan 0.000 0.453 61 V N 0.744 120.674 119.914 0.027 0.000 2.594 61 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 61 V C 1.902 178.024 176.094 0.047 0.000 1.069 61 V CA 1.595 63.906 62.300 0.019 0.000 1.082 61 V CB -0.581 31.244 31.823 0.004 0.000 0.680 61 V HN 0.272 nan 8.190 nan 0.000 0.469 62 F N 1.026 120.915 119.950 -0.102 0.000 2.187 62 F HA -0.008 4.519 4.527 -0.000 0.000 0.295 62 F C 2.213 177.959 175.800 -0.090 0.000 1.091 62 F CA 1.464 59.391 58.000 -0.123 0.000 1.308 62 F CB -0.130 38.781 39.000 -0.148 0.000 1.030 62 F HN -0.033 nan 8.300 nan 0.000 0.487 63 K N 0.329 120.683 120.400 -0.077 0.000 2.026 63 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 63 K C 2.083 178.597 176.600 -0.143 0.000 1.048 63 K CA 1.526 57.729 56.287 -0.140 0.000 0.929 63 K CB -0.701 31.779 32.500 -0.033 0.000 0.713 63 K HN 0.222 nan 8.250 nan 0.000 0.439 64 Q N 0.291 120.040 119.800 -0.085 0.000 2.096 64 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 64 Q C 1.786 177.735 176.000 -0.085 0.000 0.982 64 Q CA 1.971 57.735 55.803 -0.065 0.000 0.850 64 Q CB -0.388 28.328 28.738 -0.035 0.000 0.901 64 Q HN 0.291 nan 8.270 nan 0.000 0.422 65 A N -0.695 122.054 122.820 -0.119 0.000 1.841 65 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 65 A C 2.240 179.741 177.584 -0.139 0.000 1.195 65 A CA 1.718 53.688 52.037 -0.113 0.000 0.611 65 A CB -1.005 17.927 19.000 -0.112 0.000 0.835 65 A HN 0.257 nan 8.150 nan 0.000 0.443 66 V N 0.227 119.975 119.914 -0.277 0.000 2.568 66 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 66 V C 2.515 178.538 176.094 -0.118 0.000 1.072 66 V CA 2.396 64.555 62.300 -0.234 0.000 1.084 66 V CB -0.791 30.775 31.823 -0.428 0.000 0.676 66 V HN 0.705 nan 8.190 nan 0.000 0.469 67 E N 0.903 121.035 120.200 -0.114 0.000 2.072 67 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 67 E C 1.907 178.491 176.600 -0.028 0.000 0.982 67 E CA 1.123 57.487 56.400 -0.060 0.000 0.803 67 E CB -0.210 29.456 29.700 -0.057 0.000 0.755 67 E HN 0.537 nan 8.360 nan 0.000 0.453 68 N N -0.571 118.111 118.700 -0.029 0.000 2.515 68 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 68 N C 0.443 175.957 175.510 0.007 0.000 1.109 68 N CA 0.496 53.539 53.050 -0.012 0.000 0.903 68 N CB 0.722 39.199 38.487 -0.017 0.000 0.969 68 N HN 0.075 nan 8.380 nan 0.000 0.450 69 V N -0.240 119.690 119.914 0.026 0.000 3.427 69 V HA 0.123 4.243 4.120 -0.000 0.000 0.305 69 V C 0.744 176.929 176.094 0.153 0.000 1.412 69 V CA -0.231 62.120 62.300 0.085 0.000 1.086 69 V CB -0.068 31.827 31.823 0.120 0.000 0.964 69 V HN 0.030 nan 8.190 nan 0.000 0.439 70 K N 3.923 124.377 120.400 0.089 0.000 2.315 70 K HA 0.206 4.526 4.320 -0.000 0.000 0.291 70 K C -2.389 174.280 176.600 0.114 0.000 1.074 70 K CA -1.864 54.480 56.287 0.094 0.000 0.936 70 K CB 0.760 33.280 32.500 0.034 0.000 1.049 70 K HN 0.165 nan 8.250 nan 0.000 0.471 71 P HA -0.016 nan 4.420 nan 0.000 0.265 71 P C -0.298 177.064 177.300 0.103 0.000 1.222 71 P CA 0.121 63.329 63.100 0.180 0.000 0.767 71 P CB 1.130 33.028 31.700 0.329 0.000 0.801 72 R N 3.632 124.173 120.500 0.068 0.000 2.090 72 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 72 R C 0.693 177.021 176.300 0.046 0.000 1.110 72 R CA 1.101 57.228 56.100 0.045 0.000 0.973 72 R CB 0.120 30.438 30.300 0.030 0.000 0.869 72 R HN 0.469 nan 8.270 nan 0.000 0.440 73 M N -0.402 119.232 119.600 0.056 0.000 2.618 73 M HA 0.264 4.744 4.480 -0.000 0.000 0.281 73 M C -1.635 174.709 176.300 0.074 0.000 1.267 73 M CA -0.865 54.469 55.300 0.056 0.000 0.845 73 M CB 2.954 35.580 32.600 0.043 0.000 1.732 73 M HN 0.052 nan 8.290 nan 0.000 0.461 74 E N 0.016 120.262 120.200 0.078 0.000 2.412 74 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 74 E C -1.416 175.234 176.600 0.084 0.000 0.984 74 E CA -1.161 55.292 56.400 0.088 0.000 0.788 74 E CB 1.933 31.699 29.700 0.110 0.000 1.277 74 E HN 0.481 nan 8.360 nan 0.000 0.455 75 V N -0.067 119.891 119.914 0.074 0.000 2.465 75 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 75 V C -0.362 175.778 176.094 0.077 0.000 1.045 75 V CA -0.676 61.664 62.300 0.067 0.000 0.938 75 V CB 0.728 32.572 31.823 0.034 0.000 0.986 75 V HN 0.657 nan 8.190 nan 0.000 0.467 76 R N 3.048 123.604 120.500 0.094 0.000 2.599 76 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 76 R C -0.297 176.029 176.300 0.043 0.000 0.963 76 R CA -0.554 55.599 56.100 0.088 0.000 0.883 76 R CB 2.198 32.592 30.300 0.156 0.000 1.171 76 R HN 0.815 nan 8.270 nan 0.000 0.450 77 S N 1.929 117.636 115.700 0.012 0.000 2.576 77 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 77 S C -0.043 174.505 174.600 -0.088 0.000 1.339 77 S CA -0.287 57.900 58.200 -0.021 0.000 1.039 77 S CB 0.810 63.997 63.200 -0.021 0.000 0.902 77 S HN 0.472 nan 8.310 nan 0.000 0.516 78 R N 0.967 121.397 120.500 -0.116 0.000 2.604 78 R HA 0.267 4.607 4.340 -0.000 0.000 0.261 78 R C -1.487 174.677 176.300 -0.227 0.000 1.080 78 R CA -0.753 55.209 56.100 -0.230 0.000 0.917 78 R CB 0.925 31.004 30.300 -0.367 0.000 1.252 78 R HN 0.492 nan 8.270 nan 0.000 0.456 79 R N 1.628 121.980 120.500 -0.247 0.000 2.500 79 R HA 0.422 4.762 4.340 -0.000 0.000 0.275 79 R C -0.618 175.495 176.300 -0.311 0.000 1.051 79 R CA -0.438 55.514 56.100 -0.247 0.000 1.088 79 R CB 1.499 31.691 30.300 -0.179 0.000 1.063 79 R HN 0.444 nan 8.270 nan 0.000 0.511 80 V N -1.397 118.313 119.914 -0.340 0.000 2.637 80 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 80 V C 0.736 176.687 176.094 -0.238 0.000 1.004 80 V CA -0.139 61.956 62.300 -0.341 0.000 0.894 80 V CB 0.957 32.479 31.823 -0.501 0.000 1.046 80 V HN 0.910 nan 8.190 nan 0.000 0.467 81 G N 2.421 111.123 108.800 -0.164 0.000 2.302 81 G HA2 0.063 4.023 3.960 -0.000 0.000 0.263 81 G HA3 0.063 4.023 3.960 -0.000 0.000 0.263 81 G C 1.313 176.157 174.900 -0.093 0.000 0.995 81 G CA 0.777 45.812 45.100 -0.107 0.000 0.622 81 G HN 2.645 nan 8.290 nan 0.000 0.538 82 G N -1.808 106.921 108.800 -0.119 0.000 2.598 82 G HA2 0.553 4.513 3.960 -0.000 0.000 0.221 82 G HA3 0.553 4.513 3.960 -0.000 0.000 0.221 82 G C -0.065 174.779 174.900 -0.094 0.000 1.019 82 G CA 1.079 46.124 45.100 -0.090 0.000 0.912 82 G HN 2.166 nan 8.290 nan 0.000 0.574 83 A N 0.108 122.833 122.820 -0.158 0.000 2.486 83 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 83 A C -0.857 176.583 177.584 -0.239 0.000 1.048 83 A CA -0.731 51.217 52.037 -0.149 0.000 0.696 83 A CB 1.273 20.211 19.000 -0.105 0.000 1.278 83 A HN 0.112 nan 8.150 nan 0.000 0.405 84 N N 1.567 120.211 118.700 -0.093 0.000 2.419 84 N HA 0.330 5.070 4.740 -0.000 0.000 0.264 84 N C -1.405 174.193 175.510 0.146 0.000 1.031 84 N CA 0.436 53.455 53.050 -0.052 0.000 0.951 84 N CB 0.620 39.094 38.487 -0.022 0.000 1.101 84 N HN 0.645 nan 8.380 nan 0.000 0.488 85 Y N 0.726 121.027 120.300 0.001 0.000 2.341 85 Y HA 0.169 4.719 4.550 0.000 0.000 0.337 85 Y C 0.752 176.608 175.900 -0.074 0.000 1.014 85 Y CA -1.126 56.971 58.100 -0.006 0.000 1.111 85 Y CB 1.638 40.261 38.460 0.271 0.000 1.194 85 Y HN 0.155 nan 8.280 nan 0.000 0.462 86 Q N 3.636 123.413 119.800 -0.040 0.000 3.004 86 Q HA 0.122 4.462 4.340 -0.000 0.000 0.256 86 Q C -0.549 175.446 176.000 -0.009 0.000 1.387 86 Q CA -0.171 55.603 55.803 -0.048 0.000 0.962 86 Q CB -0.026 28.645 28.738 -0.112 0.000 1.676 86 Q HN 0.390 nan 8.270 nan 0.000 0.568 87 V N 4.485 124.447 119.914 0.080 0.000 2.455 87 V HA 0.213 4.333 4.120 -0.000 0.000 0.273 87 V C -1.936 174.227 176.094 0.115 0.000 1.045 87 V CA -1.355 61.015 62.300 0.116 0.000 0.976 87 V CB 0.818 32.753 31.823 0.187 0.000 0.993 87 V HN 0.422 nan 8.190 nan 0.000 0.475 88 P HA 0.707 nan 4.420 nan 0.000 0.285 88 P C -0.739 176.623 177.300 0.104 0.000 1.269 88 P CA -0.728 62.424 63.100 0.085 0.000 0.844 88 P CB 1.442 33.172 31.700 0.051 0.000 1.094 89 M N -2.515 117.141 119.600 0.093 0.000 3.198 89 M HA 0.410 4.890 4.480 -0.000 0.000 0.273 89 M C -1.490 174.843 176.300 0.054 0.000 0.983 89 M CA -1.016 54.330 55.300 0.077 0.000 0.801 89 M CB 0.813 33.474 32.600 0.101 0.000 1.603 89 M HN -0.057 nan 8.290 nan 0.000 0.559 90 E N 1.359 121.576 120.200 0.029 0.000 2.415 90 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 90 E C -0.590 176.019 176.600 0.015 0.000 1.038 90 E CA -0.180 56.230 56.400 0.017 0.000 0.921 90 E CB 0.647 30.347 29.700 -0.000 0.000 0.950 90 E HN 0.413 nan 8.360 nan 0.000 0.438 91 V N 1.519 121.445 119.914 0.020 0.000 2.997 91 V HA 0.242 4.362 4.120 -0.000 0.000 0.311 91 V C 0.471 176.563 176.094 -0.004 0.000 1.066 91 V CA -0.887 61.422 62.300 0.016 0.000 1.039 91 V CB 1.773 33.614 31.823 0.029 0.000 1.081 91 V HN 0.652 nan 8.190 nan 0.000 0.467 92 S N 2.665 118.357 115.700 -0.013 0.000 2.565 92 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 92 S C -1.090 173.499 174.600 -0.019 0.000 1.326 92 S CA -1.136 57.051 58.200 -0.022 0.000 1.045 92 S CB 1.031 64.214 63.200 -0.027 0.000 0.918 92 S HN 0.676 nan 8.310 nan 0.000 0.505 93 P HA -0.149 nan 4.420 nan 0.000 0.216 93 P C 1.038 178.325 177.300 -0.022 0.000 1.150 93 P CA 1.263 64.353 63.100 -0.016 0.000 0.843 93 P CB 0.095 31.786 31.700 -0.015 0.000 0.787 94 R N -0.220 120.265 120.500 -0.025 0.000 2.070 94 R HA -0.069 4.271 4.340 -0.000 0.000 0.233 94 R C 2.763 179.037 176.300 -0.044 0.000 1.137 94 R CA 1.375 57.457 56.100 -0.030 0.000 0.945 94 R CB -0.645 29.639 30.300 -0.028 0.000 0.845 94 R HN 0.101 nan 8.270 nan 0.000 0.430 95 R N 1.190 121.662 120.500 -0.046 0.000 2.096 95 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 95 R C 2.165 178.412 176.300 -0.088 0.000 1.127 95 R CA 1.662 57.721 56.100 -0.068 0.000 0.968 95 R CB 0.012 30.281 30.300 -0.051 0.000 0.861 95 R HN 0.341 nan 8.270 nan 0.000 0.440 96 Q N -0.025 119.744 119.800 -0.052 0.000 2.061 96 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 96 Q C 2.174 178.142 176.000 -0.054 0.000 0.984 96 Q CA 1.959 57.740 55.803 -0.037 0.000 0.846 96 Q CB -0.181 28.555 28.738 -0.003 0.000 0.902 96 Q HN 0.493 nan 8.270 nan 0.000 0.421 97 Q N 0.343 120.115 119.800 -0.048 0.000 2.124 97 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 97 Q C 1.967 177.927 176.000 -0.067 0.000 0.977 97 Q CA 1.611 57.388 55.803 -0.044 0.000 0.850 97 Q CB 0.114 28.834 28.738 -0.028 0.000 0.901 97 Q HN 0.238 nan 8.270 nan 0.000 0.429 98 S N 0.843 116.484 115.700 -0.099 0.000 2.345 98 S HA -0.109 4.361 4.470 -0.000 0.000 0.220 98 S C 1.928 176.387 174.600 -0.236 0.000 1.031 98 S CA 1.213 59.331 58.200 -0.135 0.000 0.996 98 S CB -0.297 62.824 63.200 -0.132 0.000 0.882 98 S HN 0.364 nan 8.310 nan 0.000 0.445 99 L N 1.321 122.333 121.223 -0.352 0.000 2.046 99 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 99 L C 2.855 179.378 176.870 -0.579 0.000 1.077 99 L CA 1.161 55.554 54.840 -0.746 0.000 0.747 99 L CB -0.878 40.576 42.059 -1.008 0.000 0.896 99 L HN 0.314 nan 8.230 nan 0.000 0.432 100 A N 0.692 123.401 122.820 -0.185 0.000 1.851 100 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 100 A C 2.263 179.895 177.584 0.081 0.000 1.195 100 A CA 1.694 53.772 52.037 0.069 0.000 0.622 100 A CB -0.939 18.090 19.000 0.048 0.000 0.831 100 A HN 0.349 nan 8.150 nan 0.000 0.444 101 L N -1.082 120.164 121.223 0.039 0.000 2.081 101 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 101 L C 2.822 179.718 176.870 0.043 0.000 1.080 101 L CA 1.949 56.876 54.840 0.145 0.000 0.754 101 L CB -0.526 41.611 42.059 0.130 0.000 0.893 101 L HN 0.496 nan 8.230 nan 0.000 0.433 102 R N -0.446 120.001 120.500 -0.089 0.000 2.061 102 R HA -0.186 4.154 4.340 -0.000 0.000 0.230 102 R C 2.334 178.635 176.300 0.001 0.000 1.140 102 R CA 1.621 57.638 56.100 -0.138 0.000 0.940 102 R CB -0.292 29.837 30.300 -0.285 0.000 0.839 102 R HN 0.290 nan 8.270 nan 0.000 0.429 103 W N 0.977 122.285 121.300 0.014 0.000 2.321 103 W HA -0.202 4.458 4.660 0.000 0.000 0.306 103 W C 2.015 178.562 176.519 0.045 0.000 1.217 103 W CA 0.608 57.966 57.345 0.022 0.000 1.257 103 W CB -0.793 28.679 29.460 0.019 0.000 1.145 103 W HN 0.214 nan 8.180 nan 0.000 0.509 104 L N -0.300 121.111 121.223 0.314 0.000 2.012 104 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 104 L C 2.264 179.274 176.870 0.234 0.000 1.073 104 L CA 1.527 56.534 54.840 0.278 0.000 0.748 104 L CB -1.793 40.486 42.059 0.367 0.000 0.891 104 L HN -0.133 nan 8.230 nan 0.000 0.431 105 V N -0.249 119.753 119.914 0.147 0.000 2.332 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 105 V C 2.579 178.715 176.094 0.069 0.000 1.055 105 V CA 1.578 63.900 62.300 0.037 0.000 1.038 105 V CB -0.627 31.114 31.823 -0.136 0.000 0.651 105 V HN 0.539 nan 8.190 nan 0.000 0.450 106 Q N 0.039 119.897 119.800 0.097 0.000 2.079 106 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 106 Q C 2.450 178.509 176.000 0.099 0.000 0.974 106 Q CA 1.560 57.422 55.803 0.099 0.000 0.840 106 Q CB -0.441 28.384 28.738 0.145 0.000 0.898 106 Q HN 0.649 nan 8.270 nan 0.000 0.430 107 A N 1.368 124.262 122.820 0.123 0.000 1.972 107 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 107 A C 2.306 179.943 177.584 0.090 0.000 1.169 107 A CA 1.555 53.650 52.037 0.095 0.000 0.635 107 A CB -0.681 18.380 19.000 0.103 0.000 0.810 107 A HN 0.392 nan 8.150 nan 0.000 0.446 108 A N 0.496 123.383 122.820 0.112 0.000 1.898 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 108 A C 1.852 179.479 177.584 0.073 0.000 1.181 108 A CA 1.616 53.717 52.037 0.107 0.000 0.620 108 A CB -0.570 18.515 19.000 0.142 0.000 0.819 108 A HN 0.557 nan 8.150 nan 0.000 0.442 109 N N 0.211 118.949 118.700 0.063 0.000 2.223 109 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 109 N C 1.760 177.290 175.510 0.035 0.000 1.016 109 N CA 1.496 54.572 53.050 0.044 0.000 0.863 109 N CB -0.475 38.035 38.487 0.038 0.000 0.983 109 N HN 0.695 nan 8.380 nan 0.000 0.429 110 Q N 0.315 120.138 119.800 0.038 0.000 2.167 110 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 110 Q C 0.505 176.516 176.000 0.017 0.000 0.970 110 Q CA 0.641 56.460 55.803 0.026 0.000 0.855 110 Q CB 0.084 28.838 28.738 0.026 0.000 0.911 110 Q HN 0.303 nan 8.270 nan 0.000 0.438 111 R N 1.157 121.669 120.500 0.021 0.000 2.679 111 R HA -0.015 4.325 4.340 -0.000 0.000 0.268 111 R C -1.721 174.574 176.300 -0.008 0.000 1.044 111 R CA -1.001 55.100 56.100 0.003 0.000 1.105 111 R CB 0.046 30.349 30.300 0.005 0.000 0.989 111 R HN 0.006 nan 8.270 nan 0.000 0.447 112 P HA -0.035 nan 4.420 nan 0.000 0.236 112 P C -0.663 176.617 177.300 -0.034 0.000 1.177 112 P CA 0.655 63.739 63.100 -0.026 0.000 0.773 112 P CB 0.228 31.909 31.700 -0.032 0.000 0.878 113 E N 0.571 120.738 120.200 -0.054 0.000 2.481 113 E HA -0.083 4.267 4.350 -0.000 0.000 0.263 113 E C 1.191 177.780 176.600 -0.018 0.000 0.992 113 E CA 0.488 56.852 56.400 -0.060 0.000 0.938 113 E CB 0.647 30.299 29.700 -0.080 0.000 0.933 113 E HN 0.278 nan 8.360 nan 0.000 0.453 114 R N 1.562 122.055 120.500 -0.011 0.000 2.056 114 R HA 0.010 4.350 4.340 -0.000 0.000 0.227 114 R C 0.591 176.901 176.300 0.017 0.000 1.149 114 R CA 0.516 56.618 56.100 0.004 0.000 0.937 114 R CB -0.105 30.198 30.300 0.005 0.000 0.835 114 R HN 0.285 nan 8.270 nan 0.000 0.430 115 R N 0.850 121.365 120.500 0.025 0.000 2.594 115 R HA 0.149 4.489 4.340 -0.000 0.000 0.272 115 R C 0.941 177.271 176.300 0.050 0.000 1.074 115 R CA 0.181 56.304 56.100 0.038 0.000 1.105 115 R CB 0.394 30.720 30.300 0.043 0.000 1.008 115 R HN 0.291 nan 8.270 nan 0.000 0.472 116 A N 2.265 125.118 122.820 0.056 0.000 1.930 116 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 116 A C 2.067 179.707 177.584 0.093 0.000 1.175 116 A CA 1.807 53.886 52.037 0.071 0.000 0.627 116 A CB -0.491 18.549 19.000 0.067 0.000 0.815 116 A HN 0.782 nan 8.150 nan 0.000 0.443 117 A N 0.131 123.003 122.820 0.087 0.000 1.883 117 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 117 A C 2.350 179.996 177.584 0.103 0.000 1.186 117 A CA 2.481 54.571 52.037 0.089 0.000 0.624 117 A CB -1.381 17.658 19.000 0.065 0.000 0.822 117 A HN 1.185 nan 8.150 nan 0.000 0.444 118 V N -1.843 118.140 119.914 0.115 0.000 2.490 118 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 118 V C 2.194 178.437 176.094 0.248 0.000 1.061 118 V CA 1.988 64.405 62.300 0.195 0.000 1.064 118 V CB -1.015 30.912 31.823 0.174 0.000 0.670 118 V HN 0.523 nan 8.190 nan 0.000 0.461 119 R N 0.423 121.008 120.500 0.142 0.000 2.073 119 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 119 R C 2.399 178.799 176.300 0.167 0.000 1.134 119 R CA 2.082 58.257 56.100 0.125 0.000 0.952 119 R CB -0.526 29.826 30.300 0.087 0.000 0.850 119 R HN 0.492 nan 8.270 nan 0.000 0.433 120 I N 0.776 121.450 120.570 0.173 0.000 2.394 120 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 120 I C 2.622 178.832 176.117 0.155 0.000 1.136 120 I CA 0.976 62.402 61.300 0.209 0.000 1.425 120 I CB -0.483 37.673 38.000 0.260 0.000 1.079 120 I HN 0.185 nan 8.210 nan 0.000 0.425 121 A N 0.818 123.711 122.820 0.122 0.000 1.835 121 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 121 A C 2.095 179.693 177.584 0.023 0.000 1.199 121 A CA 1.847 53.906 52.037 0.036 0.000 0.615 121 A CB -1.135 17.863 19.000 -0.004 0.000 0.838 121 A HN 0.382 nan 8.150 nan 0.000 0.444 122 H N -0.993 118.098 119.070 0.034 0.000 2.387 122 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 122 H C 2.067 177.418 175.328 0.038 0.000 1.099 122 H CA 1.733 57.799 56.048 0.030 0.000 1.315 122 H CB -0.044 29.735 29.762 0.028 0.000 1.380 122 H HN 0.588 nan 8.280 nan 0.000 0.513 123 E N 0.668 120.974 120.200 0.178 0.000 2.072 123 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 123 E C 1.960 178.621 176.600 0.101 0.000 0.985 123 E CA 0.641 57.121 56.400 0.133 0.000 0.801 123 E CB -0.272 29.519 29.700 0.151 0.000 0.750 123 E HN 0.436 nan 8.360 nan 0.000 0.452 124 L N -0.412 120.868 121.223 0.095 0.000 2.191 124 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 124 L C 2.232 179.117 176.870 0.025 0.000 1.103 124 L CA 0.709 55.586 54.840 0.062 0.000 0.769 124 L CB -0.245 41.852 42.059 0.064 0.000 0.908 124 L HN 0.250 nan 8.230 nan 0.000 0.438 125 M N -0.337 119.272 119.600 0.016 0.000 2.081 125 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 125 M C 1.749 178.056 176.300 0.011 0.000 1.075 125 M CA 1.758 57.057 55.300 -0.003 0.000 1.133 125 M CB -0.363 32.219 32.600 -0.029 0.000 1.330 125 M HN 0.044 nan 8.290 nan 0.000 0.414 126 D N 0.036 120.454 120.400 0.030 0.000 2.178 126 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 126 D C 1.926 178.237 176.300 0.017 0.000 0.980 126 D CA 1.501 55.517 54.000 0.027 0.000 0.842 126 D CB -0.318 40.506 40.800 0.041 0.000 0.948 126 D HN 0.380 nan 8.370 nan 0.000 0.472 127 A N 0.874 123.707 122.820 0.021 0.000 1.873 127 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 127 A C 2.289 179.869 177.584 -0.007 0.000 1.186 127 A CA 1.890 53.934 52.037 0.011 0.000 0.616 127 A CB -0.733 18.280 19.000 0.021 0.000 0.823 127 A HN 0.222 nan 8.150 nan 0.000 0.442 128 A N -0.302 122.511 122.820 -0.012 0.000 2.015 128 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 128 A C 1.974 179.550 177.584 -0.013 0.000 1.163 128 A CA 1.717 53.742 52.037 -0.020 0.000 0.646 128 A CB -0.446 18.542 19.000 -0.019 0.000 0.806 128 A HN 0.723 nan 8.150 nan 0.000 0.448 129 E N -0.981 119.215 120.200 -0.007 0.000 1.999 129 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 129 E C 1.245 177.841 176.600 -0.007 0.000 0.995 129 E CA 1.414 57.811 56.400 -0.005 0.000 0.825 129 E CB -0.193 29.506 29.700 -0.001 0.000 0.777 129 E HN 0.543 nan 8.360 nan 0.000 0.459 130 G N 0.321 109.117 108.800 -0.006 0.000 4.251 130 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.221 130 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.221 130 G C -0.401 174.493 174.900 -0.011 0.000 0.836 130 G CA -0.011 45.084 45.100 -0.009 0.000 1.033 130 G HN 0.225 nan 8.290 nan 0.000 0.759 131 K N 0.052 120.448 120.400 -0.007 0.000 2.635 131 K HA 0.575 4.895 4.320 -0.000 0.000 0.266 131 K C -0.596 176.003 176.600 -0.002 0.000 1.033 131 K CA 0.007 56.289 56.287 -0.009 0.000 0.919 131 K CB 1.034 33.529 32.500 -0.007 0.000 1.289 131 K HN 0.766 nan 8.250 nan 0.000 0.463 132 G N 0.889 109.684 108.800 -0.007 0.000 2.623 132 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 132 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 132 G C 0.428 175.321 174.900 -0.011 0.000 1.437 132 G CA -0.240 44.862 45.100 0.004 0.000 0.798 132 G HN 0.523 nan 8.290 nan 0.000 0.488 133 G N 0.025 108.826 108.800 0.001 0.000 2.476 133 G HA2 0.090 4.050 3.960 -0.000 0.000 0.218 133 G HA3 0.090 4.050 3.960 -0.000 0.000 0.218 133 G C 1.917 176.791 174.900 -0.044 0.000 1.164 133 G CA 2.147 47.238 45.100 -0.014 0.000 0.768 133 G HN 1.401 nan 8.290 nan 0.000 0.560 134 A N -0.199 122.615 122.820 -0.009 0.000 1.968 134 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 134 A C 2.580 180.102 177.584 -0.105 0.000 1.169 134 A CA 1.569 53.591 52.037 -0.024 0.000 0.638 134 A CB -0.367 18.703 19.000 0.117 0.000 0.812 134 A HN 0.257 nan 8.150 nan 0.000 0.446 135 V N 0.446 120.326 119.914 -0.057 0.000 2.343 135 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 135 V C 2.361 178.382 176.094 -0.122 0.000 1.051 135 V CA 2.277 64.536 62.300 -0.068 0.000 1.036 135 V CB -0.709 31.094 31.823 -0.032 0.000 0.654 135 V HN 0.524 nan 8.190 nan 0.000 0.451 136 K N 0.180 120.510 120.400 -0.117 0.000 2.147 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 136 K C 2.177 178.658 176.600 -0.197 0.000 1.049 136 K CA 1.179 57.391 56.287 -0.125 0.000 0.936 136 K CB -0.201 32.245 32.500 -0.090 0.000 0.722 136 K HN 0.453 nan 8.250 nan 0.000 0.446 137 K N 1.053 121.276 120.400 -0.295 0.000 2.211 137 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 137 K C 2.123 178.351 176.600 -0.619 0.000 1.050 137 K CA 0.948 56.954 56.287 -0.469 0.000 0.945 137 K CB 0.026 32.129 32.500 -0.661 0.000 0.732 137 K HN 0.100 nan 8.250 nan 0.000 0.451 138 K N 1.945 122.016 120.400 -0.549 0.000 2.031 138 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 138 K C 1.600 178.080 176.600 -0.201 0.000 1.049 138 K CA 1.447 57.492 56.287 -0.404 0.000 0.939 138 K CB 0.092 32.483 32.500 -0.183 0.000 0.717 138 K HN 0.109 nan 8.250 nan 0.000 0.438 139 E N 0.694 120.802 120.200 -0.154 0.000 2.160 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 139 E C 1.684 178.227 176.600 -0.094 0.000 0.991 139 E CA 1.474 57.818 56.400 -0.094 0.000 0.810 139 E CB -0.106 29.547 29.700 -0.078 0.000 0.742 139 E HN 0.408 nan 8.360 nan 0.000 0.466 140 D N 0.286 120.606 120.400 -0.132 0.000 2.097 140 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 140 D C 1.923 178.173 176.300 -0.083 0.000 0.984 140 D CA 0.900 54.835 54.000 -0.109 0.000 0.826 140 D CB 0.086 40.804 40.800 -0.137 0.000 0.973 140 D HN -0.037 nan 8.370 nan 0.000 0.460 141 V N 0.802 120.654 119.914 -0.103 0.000 2.343 141 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 141 V C 2.278 178.371 176.094 -0.003 0.000 1.051 141 V CA 1.844 64.125 62.300 -0.032 0.000 1.036 141 V CB -0.553 31.277 31.823 0.012 0.000 0.654 141 V HN 0.281 nan 8.190 nan 0.000 0.451 142 E N -0.107 120.086 120.200 -0.012 0.000 2.204 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 142 E C 2.436 179.034 176.600 -0.003 0.000 0.990 142 E CA 0.871 57.273 56.400 0.003 0.000 0.821 142 E CB -0.166 29.534 29.700 -0.000 0.000 0.750 142 E HN 0.574 nan 8.360 nan 0.000 0.477 143 R N 0.206 120.696 120.500 -0.017 0.000 2.073 143 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 143 R C 2.397 178.691 176.300 -0.010 0.000 1.134 143 R CA 1.271 57.362 56.100 -0.016 0.000 0.952 143 R CB -0.169 30.116 30.300 -0.025 0.000 0.850 143 R HN 0.162 nan 8.270 nan 0.000 0.433 144 M N 0.329 119.923 119.600 -0.010 0.000 2.149 144 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 144 M C 2.403 178.703 176.300 0.000 0.000 1.064 144 M CA 1.623 56.919 55.300 -0.007 0.000 1.102 144 M CB -1.056 31.543 32.600 -0.002 0.000 1.369 144 M HN 0.210 nan 8.290 nan 0.000 0.408 145 A N 0.381 123.208 122.820 0.011 0.000 1.835 145 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 145 A C 2.074 179.666 177.584 0.014 0.000 1.199 145 A CA 1.456 53.504 52.037 0.019 0.000 0.615 145 A CB -0.605 18.412 19.000 0.029 0.000 0.838 145 A HN 0.412 nan 8.150 nan 0.000 0.444 146 E N 0.104 120.310 120.200 0.010 0.000 2.265 146 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 146 E C 2.202 178.805 176.600 0.006 0.000 0.996 146 E CA 1.060 57.464 56.400 0.008 0.000 0.832 146 E CB -0.589 29.114 29.700 0.005 0.000 0.756 146 E HN 0.578 nan 8.360 nan 0.000 0.491 147 A N 1.828 124.648 122.820 0.001 0.000 1.841 147 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 147 A C 1.614 179.200 177.584 0.002 0.000 1.195 147 A CA 1.441 53.477 52.037 -0.002 0.000 0.611 147 A CB -0.521 18.472 19.000 -0.011 0.000 0.835 147 A HN 0.168 nan 8.150 nan 0.000 0.443 148 N N -0.568 118.129 118.700 -0.005 0.000 2.413 148 N HA 0.087 4.827 4.740 -0.000 0.000 0.207 148 N C 1.103 176.635 175.510 0.038 0.000 1.206 148 N CA 0.062 53.110 53.050 -0.003 0.000 0.832 148 N CB -0.207 38.242 38.487 -0.063 0.000 1.037 148 N HN 0.527 nan 8.380 nan 0.000 0.467 149 R N 0.682 121.200 120.500 0.029 0.000 2.249 149 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 149 R C 1.629 177.942 176.300 0.021 0.000 1.121 149 R CA 1.068 57.181 56.100 0.022 0.000 0.997 149 R CB -0.029 30.280 30.300 0.015 0.000 0.867 149 R HN 0.291 nan 8.270 nan 0.000 0.465 150 A N 0.104 122.960 122.820 0.060 0.000 1.877 150 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 150 A C 1.412 178.972 177.584 -0.039 0.000 1.186 150 A CA 1.122 53.189 52.037 0.049 0.000 0.620 150 A CB -0.651 18.407 19.000 0.095 0.000 0.822 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 Y N -0.020 120.120 120.300 -0.267 0.000 2.578 151 Y HA 0.239 4.789 4.550 -0.000 0.000 0.297 151 Y C 2.340 177.765 175.900 -0.790 0.000 1.176 151 Y CA -0.134 57.564 58.100 -0.670 0.000 1.315 151 Y CB -0.607 37.617 38.460 -0.393 0.000 1.031 151 Y HN 0.335 nan 8.280 nan 0.000 0.524 152 A N -0.136 122.520 122.820 -0.273 0.000 2.248 152 A HA -0.154 4.166 4.320 -0.000 0.000 0.210 152 A C 1.898 179.387 177.584 -0.159 0.000 1.174 152 A CA 0.989 52.944 52.037 -0.137 0.000 0.750 152 A CB -1.100 17.883 19.000 -0.029 0.000 0.780 152 A HN 0.711 nan 8.150 nan 0.000 0.478 153 H N -2.390 116.594 119.070 -0.142 0.000 2.456 153 H HA -0.119 4.437 4.556 -0.000 0.000 0.296 153 H C -0.083 175.191 175.328 -0.089 0.000 1.079 153 H CA 0.871 56.797 56.048 -0.204 0.000 1.322 153 H CB -0.531 28.990 29.762 -0.403 0.000 1.388 153 H HN 0.666 nan 8.280 nan 0.000 0.538 154 Y N 2.247 122.605 120.300 0.096 0.000 2.724 154 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 154 Y C 1.266 177.316 175.900 0.250 0.000 1.276 154 Y CA -0.856 57.368 58.100 0.206 0.000 1.597 154 Y CB 0.318 38.902 38.460 0.207 0.000 1.584 154 Y HN 0.048 nan 8.280 nan 0.000 0.478 155 R N 1.819 122.535 120.500 0.361 0.000 2.115 155 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 155 R C 0.606 177.140 176.300 0.390 0.000 1.100 155 R CA 0.741 57.022 56.100 0.303 0.000 0.980 155 R CB -0.152 30.238 30.300 0.151 0.000 0.875 155 R HN 0.758 nan 8.270 nan 0.000 0.445 156 W N 0.000 121.367 121.300 0.111 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.390 57.345 0.076 0.000 1.226 156 W CB 0.000 29.501 29.460 0.068 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535