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 3hln_1_H DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXEI HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.262 176.300 -0.064 0.000 2.045 18 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 18 D CB 0.000 40.811 40.800 0.019 0.000 0.688 19 I N 3.212 123.675 120.570 -0.179 0.000 2.315 19 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 19 I C 1.245 177.241 176.117 -0.202 0.000 1.117 19 I CA 1.444 62.592 61.300 -0.253 0.000 1.404 19 I CB -0.271 37.470 38.000 -0.432 0.000 1.071 19 I HN 0.509 nan 8.210 nan 0.000 0.419 20 Y N -0.019 120.282 120.300 0.002 0.000 2.263 20 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 20 Y C 2.806 178.758 175.900 0.087 0.000 1.130 20 Y CA 1.262 59.401 58.100 0.064 0.000 1.179 20 Y CB -1.292 37.197 38.460 0.049 0.000 0.998 20 Y HN 0.075 nan 8.280 nan 0.000 0.532 21 S N -0.003 115.806 115.700 0.183 0.000 2.353 21 S HA -0.266 4.204 4.470 -0.000 0.000 0.222 21 S C 2.139 176.808 174.600 0.114 0.000 1.035 21 S CA 1.754 60.026 58.200 0.121 0.000 1.025 21 S CB -0.325 62.913 63.200 0.063 0.000 0.902 21 S HN 0.315 nan 8.310 nan 0.000 0.440 22 R N 1.729 122.275 120.500 0.076 0.000 2.083 22 R HA 0.058 4.398 4.340 -0.000 0.000 0.237 22 R C 1.861 178.212 176.300 0.086 0.000 1.137 22 R CA 1.500 57.638 56.100 0.062 0.000 0.951 22 R CB -1.013 29.300 30.300 0.021 0.000 0.851 22 R HN 0.434 nan 8.270 nan 0.000 0.434 23 L N 0.431 121.722 121.223 0.113 0.000 2.549 23 L HA -0.049 4.291 4.340 -0.000 0.000 0.229 23 L C 1.886 178.844 176.870 0.146 0.000 1.158 23 L CA 0.136 55.056 54.840 0.132 0.000 0.842 23 L CB -0.353 41.839 42.059 0.222 0.000 0.952 23 L HN 0.213 nan 8.230 nan 0.000 0.452 24 L N 0.709 122.038 121.223 0.178 0.000 2.131 24 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 24 L C 2.404 179.383 176.870 0.181 0.000 1.087 24 L CA 1.537 56.498 54.840 0.203 0.000 0.767 24 L CB -0.305 41.910 42.059 0.261 0.000 0.917 24 L HN 0.250 nan 8.230 nan 0.000 0.441 25 K N -1.691 118.802 120.400 0.156 0.000 2.505 25 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 25 K C 0.681 177.326 176.600 0.074 0.000 1.025 25 K CA 0.430 56.784 56.287 0.112 0.000 1.086 25 K CB -0.022 32.543 32.500 0.108 0.000 0.840 25 K HN 0.231 nan 8.250 nan 0.000 0.514 26 E N 1.724 121.969 120.200 0.074 0.000 2.463 26 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 26 E C -0.467 176.184 176.600 0.086 0.000 1.041 26 E CA -0.129 56.301 56.400 0.050 0.000 0.879 26 E CB 0.211 29.921 29.700 0.016 0.000 0.997 26 E HN 0.302 nan 8.360 nan 0.000 0.478 27 R N -0.306 120.262 120.500 0.113 0.000 3.422 27 R HA -0.132 4.208 4.340 -0.000 0.000 0.267 27 R C -0.635 175.789 176.300 0.205 0.000 1.074 27 R CA 0.323 56.514 56.100 0.152 0.000 0.718 27 R CB -2.392 28.014 30.300 0.177 0.000 1.157 27 R HN -0.093 nan 8.270 nan 0.000 0.440 28 V N 1.659 121.637 119.914 0.106 0.000 2.487 28 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 28 V C 0.467 176.503 176.094 -0.098 0.000 1.028 28 V CA -0.595 61.694 62.300 -0.018 0.000 0.860 28 V CB 2.251 33.958 31.823 -0.194 0.000 0.991 28 V HN 0.168 nan 8.190 nan 0.000 0.427 29 I N 4.099 124.572 120.570 -0.163 0.000 2.689 29 I HA 0.568 4.738 4.170 -0.000 0.000 0.299 29 I C -1.240 174.713 176.117 -0.273 0.000 1.059 29 I CA -0.496 60.749 61.300 -0.092 0.000 1.055 29 I CB 2.446 40.472 38.000 0.043 0.000 1.243 29 I HN 0.425 nan 8.210 nan 0.000 0.425 30 F N 5.325 125.310 119.950 0.058 0.000 2.449 30 F HA 0.463 4.990 4.527 -0.000 0.000 0.342 30 F C -0.189 175.628 175.800 0.029 0.000 1.127 30 F CA -0.582 57.458 58.000 0.066 0.000 0.975 30 F CB 1.568 40.564 39.000 -0.007 0.000 1.146 30 F HN 0.204 nan 8.300 nan 0.000 0.444 31 L N 4.390 125.742 121.223 0.214 0.000 2.259 31 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 31 L C -0.842 176.114 176.870 0.144 0.000 1.051 31 L CA 0.276 55.201 54.840 0.141 0.000 0.824 31 L CB 0.307 42.433 42.059 0.111 0.000 1.206 31 L HN 0.664 nan 8.230 nan 0.000 0.429 32 T N 3.063 117.679 114.554 0.104 0.000 2.900 32 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 32 T C 0.032 174.764 174.700 0.054 0.000 1.044 32 T CA 0.050 62.202 62.100 0.086 0.000 0.995 32 T CB 1.759 70.670 68.868 0.071 0.000 1.072 32 T HN 1.031 nan 8.240 nan 0.000 0.473 33 G N 1.969 110.801 108.800 0.053 0.000 2.750 33 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.228 33 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.228 33 G C -0.674 174.251 174.900 0.042 0.000 1.367 33 G CA -0.808 44.317 45.100 0.043 0.000 0.871 33 G HN 0.864 nan 8.290 nan 0.000 0.560 34 Q N -0.683 119.139 119.800 0.037 0.000 2.300 34 Q HA 0.373 4.713 4.340 -0.000 0.000 0.280 34 Q C 0.576 176.595 176.000 0.032 0.000 1.033 34 Q CA -0.251 55.572 55.803 0.034 0.000 0.903 34 Q CB 1.104 29.860 28.738 0.030 0.000 1.195 34 Q HN 0.545 nan 8.270 nan 0.000 0.386 35 V N 4.065 123.996 119.914 0.029 0.000 2.446 35 V HA 0.021 4.141 4.120 -0.000 0.000 0.276 35 V C 0.061 176.162 176.094 0.012 0.000 1.030 35 V CA 0.343 62.657 62.300 0.025 0.000 1.033 35 V CB -0.091 31.746 31.823 0.022 0.000 0.993 35 V HN 0.825 nan 8.190 nan 0.000 0.477 36 E N 2.204 122.411 120.200 0.011 0.000 2.454 36 E HA 0.411 4.761 4.350 -0.000 0.000 0.279 36 E C -0.017 176.564 176.600 -0.032 0.000 1.029 36 E CA -0.805 55.590 56.400 -0.010 0.000 0.831 36 E CB 0.523 30.224 29.700 0.002 0.000 1.405 36 E HN 0.141 nan 8.360 nan 0.000 0.463 37 D N -0.271 120.066 120.400 -0.104 0.000 2.154 37 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 37 D C 1.402 177.615 176.300 -0.144 0.000 1.003 37 D CA 1.922 55.812 54.000 -0.182 0.000 0.849 37 D CB -0.199 40.387 40.800 -0.356 0.000 0.942 37 D HN 0.470 nan 8.370 nan 0.000 0.446 38 H N -0.328 118.747 119.070 0.008 0.000 2.363 38 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 38 H C 2.291 177.623 175.328 0.007 0.000 1.074 38 H CA 1.550 57.602 56.048 0.006 0.000 1.354 38 H CB -0.336 29.428 29.762 0.004 0.000 1.397 38 H HN 0.302 nan 8.280 nan 0.000 0.516 39 M N 0.152 119.824 119.600 0.120 0.000 2.132 39 M HA 0.126 4.606 4.480 -0.000 0.000 0.263 39 M C 2.544 178.877 176.300 0.055 0.000 1.065 39 M CA 1.897 57.237 55.300 0.068 0.000 1.122 39 M CB -0.532 32.098 32.600 0.049 0.000 1.365 39 M HN 0.044 nan 8.290 nan 0.000 0.411 40 A N 0.726 123.573 122.820 0.045 0.000 1.933 40 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 40 A C 2.196 179.806 177.584 0.044 0.000 1.175 40 A CA 2.125 54.186 52.037 0.041 0.000 0.628 40 A CB -1.233 17.782 19.000 0.024 0.000 0.814 40 A HN 0.657 nan 8.150 nan 0.000 0.444 41 N N -0.317 118.409 118.700 0.042 0.000 2.166 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 41 N C 1.484 177.029 175.510 0.059 0.000 1.019 41 N CA 1.450 54.530 53.050 0.050 0.000 0.856 41 N CB -0.410 38.116 38.487 0.066 0.000 0.993 41 N HN 0.331 nan 8.380 nan 0.000 0.426 42 L N 0.087 121.347 121.223 0.061 0.000 1.994 42 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 42 L C 1.891 178.796 176.870 0.057 0.000 1.071 42 L CA 1.189 56.059 54.840 0.050 0.000 0.745 42 L CB -0.655 41.426 42.059 0.036 0.000 0.892 42 L HN 0.123 nan 8.230 nan 0.000 0.431 43 I N -1.276 119.329 120.570 0.060 0.000 2.194 43 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 43 I C 2.361 178.525 176.117 0.079 0.000 1.093 43 I CA 1.240 62.583 61.300 0.071 0.000 1.355 43 I CB -0.697 37.344 38.000 0.070 0.000 1.046 43 I HN 0.039 nan 8.210 nan 0.000 0.413 44 V N 0.398 120.356 119.914 0.072 0.000 2.358 44 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 44 V C 2.651 178.799 176.094 0.090 0.000 1.047 44 V CA 1.676 64.021 62.300 0.076 0.000 1.035 44 V CB -1.302 30.557 31.823 0.060 0.000 0.658 44 V HN 0.493 nan 8.190 nan 0.000 0.452 45 A N -0.611 122.258 122.820 0.082 0.000 1.940 45 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 45 A C 2.189 179.857 177.584 0.141 0.000 1.176 45 A CA 2.121 54.213 52.037 0.092 0.000 0.631 45 A CB -0.479 18.556 19.000 0.058 0.000 0.814 45 A HN 0.647 nan 8.150 nan 0.000 0.446 46 Q N -1.107 118.775 119.800 0.136 0.000 2.046 46 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 46 Q C 2.240 178.375 176.000 0.224 0.000 0.975 46 Q CA 1.691 57.616 55.803 0.204 0.000 0.836 46 Q CB -0.262 28.568 28.738 0.154 0.000 0.896 46 Q HN 0.720 nan 8.270 nan 0.000 0.428 47 M N 0.083 119.769 119.600 0.143 0.000 2.132 47 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 47 M C 2.006 178.365 176.300 0.098 0.000 1.065 47 M CA 0.972 56.332 55.300 0.101 0.000 1.122 47 M CB -0.117 32.530 32.600 0.078 0.000 1.365 47 M HN 0.208 nan 8.290 nan 0.000 0.411 48 L N -0.631 120.669 121.223 0.128 0.000 2.083 48 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 48 L C 2.463 179.420 176.870 0.144 0.000 1.083 48 L CA 1.935 56.853 54.840 0.130 0.000 0.752 48 L CB -1.208 40.933 42.059 0.136 0.000 0.899 48 L HN 0.308 nan 8.230 nan 0.000 0.433 49 F N 0.559 120.533 119.950 0.041 0.000 2.113 49 F HA -0.170 4.357 4.527 0.000 0.000 0.297 49 F C 2.320 178.139 175.800 0.031 0.000 1.103 49 F CA 1.314 59.336 58.000 0.036 0.000 1.248 49 F CB -0.355 38.669 39.000 0.039 0.000 0.999 49 F HN -0.088 nan 8.300 nan 0.000 0.475 50 L N 0.247 121.319 121.223 -0.251 0.000 2.083 50 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 50 L C 2.569 179.295 176.870 -0.239 0.000 1.083 50 L CA 1.817 56.447 54.840 -0.350 0.000 0.752 50 L CB -0.865 41.126 42.059 -0.115 0.000 0.899 50 L HN 0.264 nan 8.230 nan 0.000 0.433 51 E N 0.461 120.585 120.200 -0.127 0.000 2.070 51 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 51 E C 2.215 178.749 176.600 -0.109 0.000 1.004 51 E CA 1.376 57.719 56.400 -0.096 0.000 0.805 51 E CB -0.015 29.653 29.700 -0.052 0.000 0.744 51 E HN 0.473 nan 8.360 nan 0.000 0.451 52 A N 1.250 124.004 122.820 -0.111 0.000 1.917 52 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 52 A C 1.966 179.467 177.584 -0.138 0.000 1.182 52 A CA 1.716 53.699 52.037 -0.091 0.000 0.633 52 A CB -0.455 18.525 19.000 -0.034 0.000 0.819 52 A HN 0.267 nan 8.150 nan 0.000 0.448 53 E N -0.023 120.021 120.200 -0.259 0.000 1.998 53 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 53 E C 0.392 176.913 176.600 -0.132 0.000 0.994 53 E CA 0.733 56.998 56.400 -0.225 0.000 0.835 53 E CB -0.363 29.132 29.700 -0.342 0.000 0.786 53 E HN 0.510 nan 8.360 nan 0.000 0.467 54 N N 0.423 119.046 118.700 -0.129 0.000 2.491 54 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 54 N C -2.384 173.075 175.510 -0.085 0.000 1.023 54 N CA -1.865 51.135 53.050 -0.084 0.000 0.902 54 N CB 1.848 40.297 38.487 -0.063 0.000 1.267 54 N HN -0.258 nan 8.380 nan 0.000 0.503 55 P HA 0.081 nan 4.420 nan 0.000 0.237 55 P C 0.225 177.480 177.300 -0.076 0.000 1.178 55 P CA 0.874 63.926 63.100 -0.080 0.000 0.766 55 P CB 0.781 32.436 31.700 -0.076 0.000 0.876 56 E N -0.691 119.472 120.200 -0.062 0.000 2.206 56 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 56 E C 0.457 177.026 176.600 -0.052 0.000 0.935 56 E CA 0.385 56.753 56.400 -0.054 0.000 0.875 56 E CB -0.275 29.401 29.700 -0.040 0.000 0.841 56 E HN 0.154 nan 8.360 nan 0.000 0.477 57 K N 2.015 122.388 120.400 -0.044 0.000 2.485 57 K HA 0.013 4.332 4.320 -0.000 0.000 0.277 57 K C -0.488 176.071 176.600 -0.068 0.000 0.990 57 K CA 0.060 56.329 56.287 -0.031 0.000 0.994 57 K CB 0.259 32.755 32.500 -0.008 0.000 0.906 57 K HN 0.050 nan 8.250 nan 0.000 0.488 58 D N 2.168 122.508 120.400 -0.099 0.000 2.382 58 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 58 D C 0.314 176.394 176.300 -0.367 0.000 1.120 58 D CA -0.047 53.791 54.000 -0.270 0.000 0.890 58 D CB 0.613 41.164 40.800 -0.416 0.000 1.201 58 D HN 0.166 nan 8.370 nan 0.000 0.433 59 I N 1.683 122.042 120.570 -0.351 0.000 2.499 59 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 59 I C -0.194 175.667 176.117 -0.427 0.000 0.992 59 I CA -0.654 60.504 61.300 -0.237 0.000 1.297 59 I CB 0.114 38.060 38.000 -0.090 0.000 1.410 59 I HN 0.242 nan 8.210 nan 0.000 0.507 60 Y N 4.958 125.277 120.300 0.032 0.000 2.376 60 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 60 Y C -0.202 175.744 175.900 0.077 0.000 0.970 60 Y CA -0.754 57.383 58.100 0.061 0.000 1.248 60 Y CB 1.579 40.106 38.460 0.112 0.000 1.117 60 Y HN 0.329 nan 8.280 nan 0.000 0.476 61 L N 4.790 126.098 121.223 0.141 0.000 2.259 61 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 61 L C -1.348 175.587 176.870 0.108 0.000 1.051 61 L CA -0.618 54.284 54.840 0.104 0.000 0.824 61 L CB -0.207 41.889 42.059 0.061 0.000 1.206 61 L HN 0.421 nan 8.230 nan 0.000 0.429 62 Y N 6.133 126.356 120.300 -0.128 0.000 2.539 62 Y HA 0.339 4.889 4.550 -0.000 0.000 0.352 62 Y C 0.369 176.311 175.900 0.069 0.000 1.004 62 Y CA -0.199 57.873 58.100 -0.046 0.000 1.278 62 Y CB 0.122 38.497 38.460 -0.142 0.000 1.136 62 Y HN 0.429 nan 8.280 nan 0.000 0.528 63 I N 3.514 124.157 120.570 0.123 0.000 2.440 63 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 63 I C -0.123 176.070 176.117 0.127 0.000 0.995 63 I CA -0.562 60.807 61.300 0.116 0.000 1.306 63 I CB 1.333 39.371 38.000 0.063 0.000 1.407 63 I HN 0.556 nan 8.210 nan 0.000 0.501 64 N N 3.621 122.396 118.700 0.126 0.000 3.151 64 N HA 0.233 4.973 4.740 -0.000 0.000 0.219 64 N C -1.630 173.934 175.510 0.090 0.000 1.434 64 N CA -0.190 52.928 53.050 0.113 0.000 0.767 64 N CB 1.029 39.606 38.487 0.150 0.000 1.564 64 N HN 0.627 nan 8.380 nan 0.000 0.612 65 S N 2.758 118.500 115.700 0.070 0.000 2.543 65 S HA 0.546 5.016 4.470 -0.000 0.000 0.274 65 S C -2.487 172.142 174.600 0.047 0.000 1.149 65 S CA -0.876 57.359 58.200 0.058 0.000 0.866 65 S CB 1.502 64.737 63.200 0.058 0.000 1.111 65 S HN 0.242 nan 8.310 nan 0.000 0.457 66 P HA 0.306 nan 4.420 nan 0.000 0.227 66 P C 0.926 178.244 177.300 0.031 0.000 1.161 66 P CA 1.419 64.544 63.100 0.043 0.000 0.788 66 P CB -0.037 31.695 31.700 0.053 0.000 0.822 67 G N -1.794 107.025 108.800 0.031 0.000 2.270 67 G HA2 0.371 4.331 3.960 -0.000 0.000 0.268 67 G HA3 0.371 4.331 3.960 -0.000 0.000 0.268 67 G C -0.489 174.424 174.900 0.023 0.000 1.312 67 G CA -0.222 44.892 45.100 0.024 0.000 1.050 67 G HN 0.529 nan 8.290 nan 0.000 0.474 68 G N -2.327 106.480 108.800 0.012 0.000 2.512 68 G HA2 0.568 4.528 3.960 -0.000 0.000 0.181 68 G HA3 0.568 4.528 3.960 -0.000 0.000 0.181 68 G C -0.795 174.098 174.900 -0.012 0.000 1.173 68 G CA 0.578 45.681 45.100 0.005 0.000 0.988 68 G HN 1.697 nan 8.290 nan 0.000 0.485 69 V N 1.425 121.328 119.914 -0.018 0.000 2.715 69 V HA 0.230 4.350 4.120 -0.000 0.000 0.299 69 V C 1.603 177.664 176.094 -0.055 0.000 1.054 69 V CA 0.131 62.411 62.300 -0.033 0.000 1.077 69 V CB 1.261 33.064 31.823 -0.032 0.000 0.972 69 V HN 0.568 nan 8.190 nan 0.000 0.484 70 I N 3.184 123.711 120.570 -0.073 0.000 2.233 70 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 70 I C 2.649 178.708 176.117 -0.097 0.000 1.093 70 I CA 1.898 63.129 61.300 -0.115 0.000 1.380 70 I CB -0.809 37.111 38.000 -0.134 0.000 1.067 70 I HN 0.938 nan 8.210 nan 0.000 0.413 71 T N -0.644 113.868 114.554 -0.069 0.000 2.759 71 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 71 T C 2.031 176.707 174.700 -0.040 0.000 1.042 71 T CA 1.293 63.361 62.100 -0.053 0.000 1.140 71 T CB -0.790 68.050 68.868 -0.047 0.000 0.864 71 T HN 0.298 nan 8.240 nan 0.000 0.455 72 A N 1.861 124.657 122.820 -0.041 0.000 1.877 72 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 72 A C 2.809 180.390 177.584 -0.005 0.000 1.186 72 A CA 1.687 53.708 52.037 -0.027 0.000 0.620 72 A CB -1.640 17.343 19.000 -0.029 0.000 0.822 72 A HN 0.642 nan 8.150 nan 0.000 0.443 73 G N -1.001 107.787 108.800 -0.020 0.000 2.422 73 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 73 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 73 G C 1.443 176.375 174.900 0.053 0.000 1.146 73 G CA 1.314 46.414 45.100 0.001 0.000 0.769 73 G HN 0.351 nan 8.290 nan 0.000 0.547 74 M N 1.909 121.522 119.600 0.022 0.000 2.254 74 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 74 M C 2.902 179.281 176.300 0.133 0.000 1.066 74 M CA 1.352 56.720 55.300 0.114 0.000 1.123 74 M CB -0.967 31.662 32.600 0.047 0.000 1.388 74 M HN 0.409 nan 8.290 nan 0.000 0.425 75 S N 0.633 116.372 115.700 0.065 0.000 2.382 75 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 75 S C 1.973 176.615 174.600 0.070 0.000 1.027 75 S CA 1.015 59.242 58.200 0.045 0.000 0.991 75 S CB -0.827 62.383 63.200 0.017 0.000 0.823 75 S HN 0.468 nan 8.310 nan 0.000 0.469 76 I N 0.159 120.788 120.570 0.099 0.000 2.133 76 I HA -0.112 4.058 4.170 -0.000 0.000 0.238 76 I C 2.559 178.773 176.117 0.161 0.000 1.074 76 I CA 1.736 63.106 61.300 0.117 0.000 1.342 76 I CB -0.691 37.380 38.000 0.119 0.000 1.053 76 I HN 0.250 nan 8.210 nan 0.000 0.404 77 Y N 2.508 122.865 120.300 0.095 0.000 2.069 77 Y HA -0.373 4.177 4.550 -0.000 0.000 0.278 77 Y C 2.138 178.104 175.900 0.109 0.000 1.175 77 Y CA 2.023 60.198 58.100 0.126 0.000 1.134 77 Y CB -0.677 37.929 38.460 0.244 0.000 0.965 77 Y HN 0.252 nan 8.280 nan 0.000 0.498 78 D N -1.128 119.217 120.400 -0.091 0.000 2.178 78 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 78 D C 2.131 178.400 176.300 -0.051 0.000 0.974 78 D CA 1.846 55.738 54.000 -0.180 0.000 0.841 78 D CB -0.484 40.275 40.800 -0.068 0.000 0.953 78 D HN 0.416 nan 8.370 nan 0.000 0.478 79 T N 0.416 114.981 114.554 0.017 0.000 2.915 79 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 79 T C 2.056 176.803 174.700 0.079 0.000 1.071 79 T CA 0.669 62.823 62.100 0.089 0.000 1.132 79 T CB -0.025 68.892 68.868 0.082 0.000 0.878 79 T HN 0.141 nan 8.240 nan 0.000 0.479 80 M N 0.817 120.430 119.600 0.022 0.000 2.077 80 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 80 M C 2.622 178.905 176.300 -0.028 0.000 1.070 80 M CA 1.294 56.596 55.300 0.003 0.000 1.125 80 M CB -0.315 32.295 32.600 0.018 0.000 1.339 80 M HN 0.037 nan 8.290 nan 0.000 0.409 81 Q N -0.400 119.342 119.800 -0.096 0.000 2.170 81 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 81 Q C 1.906 177.905 176.000 -0.001 0.000 0.976 81 Q CA 1.548 57.300 55.803 -0.085 0.000 0.858 81 Q CB -0.763 27.853 28.738 -0.202 0.000 0.907 81 Q HN 0.497 nan 8.270 nan 0.000 0.433 82 F N 2.094 121.984 119.950 -0.100 0.000 2.128 82 F HA 0.024 4.551 4.527 0.000 0.000 0.295 82 F C 1.250 177.022 175.800 -0.046 0.000 1.100 82 F CA 0.013 57.974 58.000 -0.065 0.000 1.260 82 F CB -0.120 38.846 39.000 -0.055 0.000 1.009 82 F HN -0.000 nan 8.300 nan 0.000 0.476 83 I N 0.010 120.481 120.570 -0.165 0.000 2.754 83 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 83 I C 1.375 177.347 176.117 -0.241 0.000 1.166 83 I CA -0.449 60.696 61.300 -0.259 0.000 1.417 83 I CB 0.701 38.662 38.000 -0.065 0.000 1.382 83 I HN 0.158 nan 8.210 nan 0.000 0.588 84 K N 3.676 123.927 120.400 -0.248 0.000 2.001 84 K HA -0.050 4.270 4.320 -0.000 0.000 0.214 84 K C -1.415 175.111 176.600 -0.124 0.000 1.050 84 K CA 1.264 57.445 56.287 -0.177 0.000 0.934 84 K CB -1.568 30.842 32.500 -0.150 0.000 0.718 84 K HN 0.595 nan 8.250 nan 0.000 0.443 85 P HA -0.068 nan 4.420 nan 0.000 0.265 85 P C -1.108 176.137 177.300 -0.092 0.000 1.187 85 P CA 0.468 63.510 63.100 -0.096 0.000 0.766 85 P CB 0.302 31.945 31.700 -0.095 0.000 0.820 86 D N 1.516 121.861 120.400 -0.093 0.000 2.390 86 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 86 D C -0.115 176.112 176.300 -0.121 0.000 1.144 86 D CA 0.168 54.116 54.000 -0.086 0.000 0.880 86 D CB 0.434 41.190 40.800 -0.073 0.000 1.182 86 D HN -0.036 nan 8.370 nan 0.000 0.451 87 V N 2.691 122.552 119.914 -0.088 0.000 2.348 87 V HA 0.084 4.204 4.120 -0.000 0.000 0.270 87 V C 0.642 176.685 176.094 -0.084 0.000 1.037 87 V CA -0.298 61.945 62.300 -0.096 0.000 0.872 87 V CB 1.240 33.040 31.823 -0.039 0.000 1.002 87 V HN 0.467 nan 8.190 nan 0.000 0.464 88 S N 4.437 120.045 115.700 -0.154 0.000 2.565 88 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 88 S C 0.271 174.896 174.600 0.041 0.000 1.326 88 S CA -0.347 57.834 58.200 -0.031 0.000 1.045 88 S CB 0.653 63.813 63.200 -0.067 0.000 0.918 88 S HN 0.960 nan 8.310 nan 0.000 0.505 89 T N 2.167 116.781 114.554 0.100 0.000 2.887 89 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 89 T C -0.535 174.211 174.700 0.077 0.000 1.021 89 T CA -0.790 61.343 62.100 0.056 0.000 1.000 89 T CB 0.818 69.695 68.868 0.016 0.000 1.034 89 T HN 0.489 nan 8.240 nan 0.000 0.467 90 I N 1.766 122.290 120.570 -0.077 0.000 2.531 90 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 90 I C -0.061 175.970 176.117 -0.143 0.000 1.083 90 I CA -0.898 60.293 61.300 -0.181 0.000 1.071 90 I CB 1.536 39.134 38.000 -0.669 0.000 1.210 90 I HN 0.813 nan 8.210 nan 0.000 0.450 91 C N 8.721 127.999 119.300 -0.037 0.000 2.593 91 C HA 0.632 5.092 4.460 -0.000 0.000 0.409 91 C C 0.385 175.380 174.990 0.008 0.000 1.304 91 C CA -0.290 58.727 59.018 -0.001 0.000 2.007 91 C CB -0.379 27.369 27.740 0.014 0.000 2.614 91 C HN 0.804 nan 8.230 nan 0.000 0.585 92 M N 6.234 125.865 119.600 0.052 0.000 2.326 92 M HA 0.624 5.104 4.480 -0.000 0.000 0.292 92 M C 0.468 176.817 176.300 0.082 0.000 1.081 92 M CA 0.355 55.702 55.300 0.079 0.000 0.919 92 M CB 1.661 34.349 32.600 0.146 0.000 1.634 92 M HN 1.037 nan 8.290 nan 0.000 0.451 93 G N 2.642 111.480 108.800 0.063 0.000 5.426 93 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.297 93 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.297 93 G C -0.232 174.699 174.900 0.052 0.000 1.422 93 G CA 0.793 45.926 45.100 0.057 0.000 0.938 93 G HN 1.288 nan 8.290 nan 0.000 0.754 94 Q N -0.750 119.086 119.800 0.059 0.000 2.522 94 Q HA 0.696 5.036 4.340 -0.000 0.000 0.285 94 Q C -1.202 174.827 176.000 0.049 0.000 0.982 94 Q CA -0.380 55.457 55.803 0.058 0.000 0.805 94 Q CB 1.757 30.537 28.738 0.070 0.000 1.457 94 Q HN 1.958 nan 8.270 nan 0.000 0.394 95 A N 0.921 123.761 122.820 0.033 0.000 2.745 95 A HA 0.760 5.080 4.320 -0.000 0.000 0.301 95 A C -0.940 176.634 177.584 -0.017 0.000 1.188 95 A CA -0.028 52.019 52.037 0.016 0.000 0.746 95 A CB 0.774 19.780 19.000 0.010 0.000 1.207 95 A HN 0.849 nan 8.150 nan 0.000 0.432 96 A N 1.584 124.393 122.820 -0.020 0.000 2.306 96 A HA 0.834 5.154 4.320 -0.000 0.000 0.314 96 A C 1.045 178.582 177.584 -0.078 0.000 1.164 96 A CA 0.493 52.478 52.037 -0.086 0.000 0.822 96 A CB 0.155 19.116 19.000 -0.065 0.000 1.130 96 A HN 1.948 nan 8.150 nan 0.000 0.496 97 S N 0.671 116.286 115.700 -0.142 0.000 4.138 97 S HA -0.279 4.191 4.470 -0.000 0.000 0.574 97 S C 1.584 176.185 174.600 0.001 0.000 1.895 97 S CA 1.409 59.569 58.200 -0.067 0.000 4.239 97 S CB -1.135 62.060 63.200 -0.009 0.000 0.264 97 S HN 0.833 nan 8.310 nan 0.000 0.489 98 M N 1.927 121.531 119.600 0.006 0.000 2.267 98 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 98 M C 2.345 178.692 176.300 0.078 0.000 1.063 98 M CA 2.062 57.380 55.300 0.030 0.000 1.090 98 M CB -2.099 30.492 32.600 -0.014 0.000 1.392 98 M HN 0.770 nan 8.290 nan 0.000 0.422 99 G N -0.392 108.434 108.800 0.044 0.000 2.402 99 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 99 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 99 G C 1.628 176.544 174.900 0.027 0.000 1.162 99 G CA 1.033 46.158 45.100 0.041 0.000 0.777 99 G HN 0.547 nan 8.290 nan 0.000 0.539 100 A N 0.141 122.965 122.820 0.007 0.000 1.930 100 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 100 A C 2.147 179.727 177.584 -0.007 0.000 1.175 100 A CA 1.393 53.416 52.037 -0.023 0.000 0.627 100 A CB -0.482 18.477 19.000 -0.069 0.000 0.815 100 A HN 0.366 nan 8.150 nan 0.000 0.443 101 F N 0.438 120.324 119.950 -0.107 0.000 2.084 101 F HA -0.081 4.446 4.527 0.000 0.000 0.296 101 F C 1.882 177.582 175.800 -0.166 0.000 1.111 101 F CA 1.755 59.667 58.000 -0.146 0.000 1.224 101 F CB -0.141 38.766 39.000 -0.156 0.000 0.991 101 F HN 0.118 nan 8.300 nan 0.000 0.471 102 L N -0.379 120.908 121.223 0.106 0.000 2.291 102 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 102 L C 2.211 179.052 176.870 -0.049 0.000 1.120 102 L CA 0.273 55.142 54.840 0.048 0.000 0.799 102 L CB -0.616 41.519 42.059 0.128 0.000 0.925 102 L HN 0.274 nan 8.230 nan 0.000 0.446 103 L N -0.499 120.690 121.223 -0.056 0.000 2.027 103 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 103 L C 2.495 179.294 176.870 -0.118 0.000 1.074 103 L CA 2.176 56.979 54.840 -0.061 0.000 0.745 103 L CB -0.744 41.291 42.059 -0.040 0.000 0.898 103 L HN 0.111 nan 8.230 nan 0.000 0.433 104 T N -1.207 113.233 114.554 -0.191 0.000 3.035 104 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 104 T C 1.723 176.183 174.700 -0.400 0.000 1.109 104 T CA 0.864 62.829 62.100 -0.225 0.000 1.119 104 T CB -0.263 68.481 68.868 -0.206 0.000 0.900 104 T HN 0.492 nan 8.240 nan 0.000 0.503 105 A N 0.591 123.079 122.820 -0.553 0.000 2.172 105 A HA 0.395 4.715 4.320 -0.000 0.000 0.216 105 A C 1.497 178.933 177.584 -0.245 0.000 1.154 105 A CA 0.616 52.232 52.037 -0.701 0.000 0.701 105 A CB -1.092 17.739 19.000 -0.281 0.000 0.789 105 A HN 0.591 nan 8.150 nan 0.000 0.465 106 G N -0.661 108.061 108.800 -0.130 0.000 2.562 106 G HA2 0.405 4.365 3.960 -0.000 0.000 0.233 106 G HA3 0.405 4.365 3.960 -0.000 0.000 0.233 106 G C 0.458 175.363 174.900 0.008 0.000 1.266 106 G CA 0.047 45.124 45.100 -0.038 0.000 0.852 106 G HN 0.997 nan 8.290 nan 0.000 0.581 107 A N 1.144 123.969 122.820 0.010 0.000 2.566 107 A HA 0.350 4.670 4.320 -0.000 0.000 0.245 107 A C 0.969 178.559 177.584 0.010 0.000 1.056 107 A CA 0.082 52.130 52.037 0.018 0.000 0.757 107 A CB 0.074 19.067 19.000 -0.011 0.000 0.979 107 A HN 0.843 nan 8.150 nan 0.000 0.508 108 K N 2.464 122.878 120.400 0.023 0.000 2.440 108 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 108 K C 1.108 177.690 176.600 -0.029 0.000 1.082 108 K CA 1.520 57.805 56.287 -0.004 0.000 1.135 108 K CB -0.767 31.725 32.500 -0.013 0.000 0.864 108 K HN 1.910 nan 8.250 nan 0.000 0.479 109 G N 3.886 112.647 108.800 -0.064 0.000 2.144 109 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 109 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 109 G C -0.035 174.804 174.900 -0.102 0.000 0.988 109 G CA 0.351 45.402 45.100 -0.082 0.000 0.659 109 G HN 0.614 nan 8.290 nan 0.000 0.522 110 K N -0.282 120.045 120.400 -0.120 0.000 2.895 110 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 110 K C 0.315 176.847 176.600 -0.113 0.000 1.133 110 K CA -0.519 55.761 56.287 -0.011 0.000 1.060 110 K CB 1.057 33.638 32.500 0.136 0.000 0.735 110 K HN 0.236 nan 8.250 nan 0.000 0.451 111 R N 0.709 120.949 120.500 -0.434 0.000 2.294 111 R HA 0.493 4.833 4.340 -0.000 0.000 0.319 111 R C -0.920 175.040 176.300 -0.567 0.000 0.984 111 R CA -0.337 55.583 56.100 -0.299 0.000 0.861 111 R CB 0.711 30.900 30.300 -0.186 0.000 1.104 111 R HN -0.070 nan 8.270 nan 0.000 0.451 112 F N 0.691 120.614 119.950 -0.045 0.000 2.603 112 F HA 0.542 5.069 4.527 -0.000 0.000 0.317 112 F C -0.244 175.520 175.800 -0.061 0.000 1.066 112 F CA -0.753 57.218 58.000 -0.049 0.000 0.941 112 F CB 1.807 40.771 39.000 -0.061 0.000 1.291 112 F HN 0.365 nan 8.300 nan 0.000 0.472 113 C N 1.938 121.329 119.300 0.152 0.000 2.634 113 C HA 0.690 5.150 4.460 -0.000 0.000 0.313 113 C C -0.579 174.446 174.990 0.060 0.000 1.198 113 C CA -0.880 58.179 59.018 0.070 0.000 1.605 113 C CB 1.532 29.296 27.740 0.039 0.000 2.196 113 C HN 0.491 nan 8.230 nan 0.000 0.486 114 L N 3.198 124.435 121.223 0.024 0.000 2.418 114 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 114 L C -1.317 175.559 176.870 0.011 0.000 1.143 114 L CA -1.503 53.343 54.840 0.008 0.000 0.809 114 L CB 0.233 42.296 42.059 0.008 0.000 1.124 114 L HN 0.441 nan 8.230 nan 0.000 0.456 115 P HA -0.111 nan 4.420 nan 0.000 0.215 115 P C 0.230 177.533 177.300 0.005 0.000 1.153 115 P CA 1.474 64.573 63.100 -0.002 0.000 0.853 115 P CB 0.174 31.862 31.700 -0.020 0.000 0.788 116 N N -1.372 117.331 118.700 0.005 0.000 2.276 116 N HA 0.053 4.793 4.740 -0.000 0.000 0.212 116 N C -0.166 175.352 175.510 0.013 0.000 1.127 116 N CA -0.183 52.871 53.050 0.007 0.000 0.834 116 N CB 0.000 38.490 38.487 0.005 0.000 1.014 116 N HN 0.137 nan 8.380 nan 0.000 0.491 117 S N 0.866 116.578 115.700 0.019 0.000 2.610 117 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 117 S C 0.080 174.698 174.600 0.029 0.000 1.274 117 S CA -0.931 57.285 58.200 0.027 0.000 1.023 117 S CB 1.336 64.555 63.200 0.031 0.000 0.962 117 S HN 0.322 nan 8.310 nan 0.000 0.523 118 R N 0.416 120.940 120.500 0.039 0.000 2.803 118 R HA 0.842 5.182 4.340 -0.000 0.000 0.276 118 R C -1.546 174.791 176.300 0.061 0.000 0.978 118 R CA -1.027 55.108 56.100 0.058 0.000 0.939 118 R CB 1.340 31.687 30.300 0.078 0.000 1.179 118 R HN 0.456 nan 8.270 nan 0.000 0.472 119 V N 2.339 122.283 119.914 0.049 0.000 2.960 119 V HA 0.621 4.741 4.120 -0.000 0.000 0.315 119 V C -0.254 175.813 176.094 -0.044 0.000 1.087 119 V CA -1.021 61.275 62.300 -0.008 0.000 0.982 119 V CB 1.890 33.680 31.823 -0.054 0.000 1.039 119 V HN 0.865 nan 8.190 nan 0.000 0.437 120 M N 4.570 124.067 119.600 -0.172 0.000 2.470 120 M HA 0.666 5.146 4.480 -0.000 0.000 0.285 120 M C -2.267 173.781 176.300 -0.420 0.000 1.213 120 M CA -0.616 54.435 55.300 -0.415 0.000 0.901 120 M CB 2.343 34.551 32.600 -0.654 0.000 1.718 120 M HN 0.749 nan 8.290 nan 0.000 0.469 121 I N 2.249 122.540 120.570 -0.465 0.000 2.476 121 I HA 0.572 4.742 4.170 -0.000 0.000 0.281 121 I C -0.871 175.092 176.117 -0.257 0.000 1.040 121 I CA -0.372 60.735 61.300 -0.321 0.000 1.094 121 I CB 1.214 39.078 38.000 -0.227 0.000 1.219 121 I HN 0.898 nan 8.210 nan 0.000 0.450 122 H N 3.190 122.188 119.070 -0.120 0.000 3.150 122 H HA 0.595 5.151 4.556 -0.000 0.000 0.270 122 H C -0.785 174.503 175.328 -0.067 0.000 1.573 122 H CA -0.823 55.171 56.048 -0.091 0.000 1.195 122 H CB 0.899 30.597 29.762 -0.107 0.000 1.874 122 H HN 0.592 nan 8.280 nan 0.000 0.691 137 I N 2.436 123.041 120.570 0.059 0.000 2.676 137 I HA -0.148 4.022 4.170 -0.000 0.000 0.259 137 I C 2.527 178.676 176.117 0.053 0.000 1.194 137 I CA 1.024 62.350 61.300 0.042 0.000 1.473 137 I CB -0.369 37.648 38.000 0.029 0.000 1.096 137 I HN 0.318 nan 8.210 nan 0.000 0.443 138 H N 0.983 120.047 119.070 -0.009 0.000 2.319 138 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 138 H C 2.366 177.687 175.328 -0.011 0.000 1.092 138 H CA 2.298 58.339 56.048 -0.011 0.000 1.302 138 H CB -0.083 29.672 29.762 -0.011 0.000 1.373 138 H HN 0.335 nan 8.280 nan 0.000 0.497 139 C N 0.785 120.195 119.300 0.182 0.000 2.413 139 C HA -0.137 4.322 4.460 -0.000 0.000 0.277 139 C C 3.009 178.006 174.990 0.012 0.000 1.228 139 C CA 1.146 60.228 59.018 0.107 0.000 1.731 139 C CB -0.837 26.953 27.740 0.084 0.000 2.042 139 C HN 0.535 nan 8.230 nan 0.000 0.468 140 R N 0.994 121.497 120.500 0.005 0.000 2.112 140 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 140 R C 2.035 178.311 176.300 -0.040 0.000 1.137 140 R CA 2.186 58.278 56.100 -0.013 0.000 0.944 140 R CB -0.661 29.634 30.300 -0.008 0.000 0.857 140 R HN 0.659 nan 8.270 nan 0.000 0.435 141 E N -0.173 119.983 120.200 -0.074 0.000 2.152 141 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 141 E C 1.665 178.190 176.600 -0.125 0.000 0.983 141 E CA 0.787 57.126 56.400 -0.101 0.000 0.818 141 E CB -0.242 29.380 29.700 -0.129 0.000 0.758 141 E HN 0.253 nan 8.360 nan 0.000 0.467 142 I N 0.143 120.615 120.570 -0.163 0.000 2.286 142 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 142 I C 1.852 177.931 176.117 -0.063 0.000 1.115 142 I CA 1.161 62.381 61.300 -0.134 0.000 1.392 142 I CB -0.038 37.899 38.000 -0.105 0.000 1.065 142 I HN 0.212 nan 8.210 nan 0.000 0.418 143 L N -0.556 120.642 121.223 -0.041 0.000 2.156 143 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 143 L C 2.465 179.320 176.870 -0.025 0.000 1.095 143 L CA 0.862 55.688 54.840 -0.023 0.000 0.770 143 L CB -0.702 41.351 42.059 -0.010 0.000 0.914 143 L HN 0.113 nan 8.230 nan 0.000 0.439 144 K N 0.160 120.540 120.400 -0.033 0.000 1.991 144 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 144 K C 2.085 178.667 176.600 -0.030 0.000 1.049 144 K CA 1.622 57.892 56.287 -0.027 0.000 0.932 144 K CB -0.295 32.187 32.500 -0.031 0.000 0.717 144 K HN 0.076 nan 8.250 nan 0.000 0.441 145 V N 2.111 121.996 119.914 -0.048 0.000 2.231 145 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 145 V C 2.430 178.494 176.094 -0.050 0.000 1.054 145 V CA 1.701 63.967 62.300 -0.058 0.000 1.015 145 V CB -0.497 31.278 31.823 -0.080 0.000 0.638 145 V HN 0.334 nan 8.190 nan 0.000 0.444 146 K N 0.415 120.789 120.400 -0.044 0.000 2.089 146 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 146 K C 2.184 178.777 176.600 -0.010 0.000 1.048 146 K CA 1.995 58.265 56.287 -0.029 0.000 0.926 146 K CB -0.981 31.506 32.500 -0.020 0.000 0.714 146 K HN 0.565 nan 8.250 nan 0.000 0.448 147 G N 0.818 109.614 108.800 -0.006 0.000 2.421 147 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 147 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 147 G C 1.718 176.629 174.900 0.018 0.000 1.171 147 G CA 0.975 46.079 45.100 0.007 0.000 0.775 147 G HN 0.276 nan 8.290 nan 0.000 0.543 148 R N 0.135 120.642 120.500 0.012 0.000 2.070 148 R HA 0.016 4.356 4.340 -0.000 0.000 0.233 148 R C 2.614 178.946 176.300 0.054 0.000 1.137 148 R CA 1.453 57.571 56.100 0.031 0.000 0.945 148 R CB -0.617 29.694 30.300 0.018 0.000 0.845 148 R HN 0.241 nan 8.270 nan 0.000 0.430 149 M N 0.950 120.558 119.600 0.013 0.000 2.195 149 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 149 M C 1.458 177.848 176.300 0.150 0.000 1.066 149 M CA 1.581 56.902 55.300 0.035 0.000 1.089 149 M CB -1.215 31.322 32.600 -0.104 0.000 1.377 149 M HN 0.159 nan 8.290 nan 0.000 0.411 150 N N 0.495 119.246 118.700 0.086 0.000 2.142 150 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 150 N C 1.618 177.178 175.510 0.084 0.000 1.023 150 N CA 1.151 54.251 53.050 0.084 0.000 0.852 150 N CB -0.346 38.172 38.487 0.052 0.000 0.998 150 N HN 0.496 nan 8.380 nan 0.000 0.424 151 E N 0.407 120.652 120.200 0.076 0.000 2.077 151 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 151 E C 1.904 178.554 176.600 0.083 0.000 0.989 151 E CA 0.641 57.080 56.400 0.065 0.000 0.800 151 E CB -0.101 29.634 29.700 0.058 0.000 0.746 151 E HN 0.266 nan 8.360 nan 0.000 0.452 152 L N 0.193 121.497 121.223 0.134 0.000 2.056 152 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 152 L C 2.561 179.460 176.870 0.047 0.000 1.078 152 L CA 0.628 55.554 54.840 0.143 0.000 0.749 152 L CB -0.300 41.912 42.059 0.255 0.000 0.901 152 L HN 0.225 nan 8.230 nan 0.000 0.433 153 M N -0.253 119.392 119.600 0.076 0.000 2.180 153 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 153 M C 2.641 178.958 176.300 0.028 0.000 1.071 153 M CA 2.337 57.641 55.300 0.007 0.000 1.096 153 M CB -1.131 31.530 32.600 0.101 0.000 1.276 153 M HN 0.350 nan 8.290 nan 0.000 0.426 154 A N 0.189 123.036 122.820 0.044 0.000 1.884 154 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 154 A C 2.223 179.804 177.584 -0.005 0.000 1.197 154 A CA 2.024 54.073 52.037 0.020 0.000 0.637 154 A CB -1.202 17.808 19.000 0.017 0.000 0.827 154 A HN 0.479 nan 8.150 nan 0.000 0.450 155 L N -1.169 120.050 121.223 -0.007 0.000 1.990 155 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 155 L C 2.376 179.183 176.870 -0.105 0.000 1.072 155 L CA 2.803 57.610 54.840 -0.054 0.000 0.755 155 L CB -0.625 41.406 42.059 -0.047 0.000 0.889 155 L HN 0.583 nan 8.230 nan 0.000 0.432 156 H N -2.599 116.426 119.070 -0.076 0.000 2.436 156 H HA -0.081 4.475 4.556 -0.000 0.000 0.294 156 H C 2.033 177.310 175.328 -0.084 0.000 1.048 156 H CA 1.553 57.543 56.048 -0.097 0.000 1.353 156 H CB 0.175 29.827 29.762 -0.183 0.000 1.414 156 H HN 0.344 nan 8.280 nan 0.000 0.536 157 T N -1.550 113.030 114.554 0.043 0.000 3.088 157 T HA 0.080 4.429 4.350 -0.000 0.000 0.259 157 T C 1.720 176.400 174.700 -0.034 0.000 1.122 157 T CA 0.958 63.072 62.100 0.023 0.000 1.095 157 T CB -0.449 68.462 68.868 0.072 0.000 0.930 157 T HN 0.675 nan 8.240 nan 0.000 0.508 158 G N 0.839 109.611 108.800 -0.047 0.000 2.179 158 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 158 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 158 G C 0.090 174.939 174.900 -0.084 0.000 0.977 158 G CA 0.330 45.390 45.100 -0.068 0.000 0.641 158 G HN 0.592 nan 8.290 nan 0.000 0.533 159 Q N 0.781 120.524 119.800 -0.096 0.000 2.318 159 Q HA 0.516 4.856 4.340 -0.000 0.000 0.222 159 Q C 0.977 176.938 176.000 -0.066 0.000 1.003 159 Q CA 0.324 56.056 55.803 -0.118 0.000 0.936 159 Q CB 1.148 29.787 28.738 -0.165 0.000 1.204 159 Q HN 0.795 nan 8.270 nan 0.000 0.524 160 S N 0.016 115.681 115.700 -0.059 0.000 2.585 160 S HA 0.023 4.493 4.470 -0.000 0.000 0.273 160 S C 1.119 175.710 174.600 -0.015 0.000 1.339 160 S CA -0.656 57.524 58.200 -0.033 0.000 1.028 160 S CB 0.536 63.718 63.200 -0.030 0.000 0.906 160 S HN 0.617 nan 8.310 nan 0.000 0.528 161 L N 1.403 122.623 121.223 -0.004 0.000 2.064 161 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 161 L C 2.367 179.246 176.870 0.015 0.000 1.077 161 L CA 2.460 57.306 54.840 0.011 0.000 0.766 161 L CB -1.135 40.931 42.059 0.010 0.000 0.890 161 L HN 1.004 nan 8.230 nan 0.000 0.435 162 E N -1.726 118.479 120.200 0.008 0.000 2.216 162 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 162 E C 2.103 178.713 176.600 0.015 0.000 0.988 162 E CA 0.526 56.933 56.400 0.011 0.000 0.834 162 E CB 0.009 29.712 29.700 0.005 0.000 0.772 162 E HN 0.579 nan 8.360 nan 0.000 0.479 163 Q N 0.624 120.427 119.800 0.005 0.000 2.045 163 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 163 Q C 1.875 177.908 176.000 0.055 0.000 0.991 163 Q CA 1.796 57.604 55.803 0.007 0.000 0.851 163 Q CB -0.249 28.463 28.738 -0.044 0.000 0.911 163 Q HN 0.316 nan 8.270 nan 0.000 0.418 164 I N 0.777 121.387 120.570 0.066 0.000 2.264 164 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 164 I C 2.091 178.255 176.117 0.078 0.000 1.111 164 I CA 1.449 62.813 61.300 0.108 0.000 1.382 164 I CB -1.293 36.764 38.000 0.095 0.000 1.060 164 I HN 0.402 nan 8.210 nan 0.000 0.418 165 E N 0.654 120.885 120.200 0.052 0.000 2.021 165 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 165 E C 2.184 178.806 176.600 0.037 0.000 1.015 165 E CA 1.369 57.792 56.400 0.039 0.000 0.824 165 E CB -0.104 29.612 29.700 0.027 0.000 0.762 165 E HN 0.418 nan 8.360 nan 0.000 0.454 166 R N 0.491 121.014 120.500 0.037 0.000 2.299 166 R HA -0.023 4.317 4.340 -0.000 0.000 0.197 166 R C 1.090 177.415 176.300 0.041 0.000 0.971 166 R CA 0.427 56.547 56.100 0.033 0.000 1.030 166 R CB 0.147 30.464 30.300 0.028 0.000 0.932 166 R HN 0.175 nan 8.270 nan 0.000 0.477 167 D N 0.298 120.734 120.400 0.060 0.000 2.350 167 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 167 D C 1.390 177.705 176.300 0.025 0.000 1.031 167 D CA 0.807 54.848 54.000 0.068 0.000 0.861 167 D CB 0.556 41.452 40.800 0.160 0.000 0.926 167 D HN 0.228 nan 8.370 nan 0.000 0.520 168 T N -2.614 111.958 114.554 0.030 0.000 3.040 168 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 168 T C 1.568 176.288 174.700 0.032 0.000 1.064 168 T CA 0.098 62.212 62.100 0.023 0.000 1.110 168 T CB 0.260 69.149 68.868 0.035 0.000 0.921 168 T HN -0.129 nan 8.240 nan 0.000 0.480 169 E N 1.643 121.857 120.200 0.023 0.000 2.072 169 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 169 E C 1.312 177.919 176.600 0.011 0.000 0.985 169 E CA 0.547 56.954 56.400 0.013 0.000 0.801 169 E CB -0.203 29.503 29.700 0.011 0.000 0.750 169 E HN 0.519 nan 8.360 nan 0.000 0.452 170 R N 2.312 122.821 120.500 0.015 0.000 2.389 170 R HA 0.005 4.345 4.340 -0.000 0.000 0.295 170 R C -0.732 175.572 176.300 0.006 0.000 1.075 170 R CA -0.248 55.860 56.100 0.014 0.000 1.005 170 R CB 0.420 30.730 30.300 0.018 0.000 0.987 170 R HN -0.133 nan 8.270 nan 0.000 0.452 171 D N 3.320 123.728 120.400 0.014 0.000 2.348 171 D HA 0.082 4.722 4.640 -0.000 0.000 0.253 171 D C -0.112 176.107 176.300 -0.135 0.000 1.161 171 D CA 0.160 54.150 54.000 -0.017 0.000 0.876 171 D CB 1.039 41.879 40.800 0.068 0.000 1.160 171 D HN 0.269 nan 8.370 nan 0.000 0.459 172 R N 1.870 122.208 120.500 -0.269 0.000 2.437 172 R HA 0.377 4.717 4.340 -0.000 0.000 0.310 172 R C -1.568 174.511 176.300 -0.369 0.000 0.955 172 R CA -0.520 55.438 56.100 -0.237 0.000 0.851 172 R CB 0.397 30.553 30.300 -0.240 0.000 1.161 172 R HN 0.154 nan 8.270 nan 0.000 0.446 173 F N 5.696 125.598 119.950 -0.080 0.000 2.311 173 F HA 0.387 4.914 4.527 -0.000 0.000 0.371 173 F C -0.415 175.342 175.800 -0.073 0.000 1.083 173 F CA -0.617 57.338 58.000 -0.076 0.000 1.113 173 F CB 0.885 39.860 39.000 -0.041 0.000 1.349 173 F HN 0.235 nan 8.300 nan 0.000 0.470 174 L N 3.081 124.346 121.223 0.069 0.000 2.350 174 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 174 L C 0.784 177.688 176.870 0.057 0.000 1.099 174 L CA -0.629 54.225 54.840 0.025 0.000 0.808 174 L CB 1.194 43.218 42.059 -0.059 0.000 1.149 174 L HN 0.569 nan 8.230 nan 0.000 0.442 175 S N 1.731 117.458 115.700 0.044 0.000 2.634 175 S HA 0.353 4.823 4.470 -0.000 0.000 0.261 175 S C 1.104 175.720 174.600 0.028 0.000 1.271 175 S CA -0.110 58.110 58.200 0.033 0.000 0.985 175 S CB 1.434 64.650 63.200 0.027 0.000 0.968 175 S HN 0.691 nan 8.310 nan 0.000 0.568 176 A N 1.578 124.412 122.820 0.024 0.000 1.858 176 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 176 A C -0.007 177.592 177.584 0.024 0.000 1.190 176 A CA 1.475 53.526 52.037 0.023 0.000 0.617 176 A CB -2.199 16.815 19.000 0.022 0.000 0.827 176 A HN 0.788 nan 8.150 nan 0.000 0.443 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.015 178.334 177.300 0.033 0.000 1.150 177 P CA 1.551 64.666 63.100 0.025 0.000 0.837 177 P CB -0.170 31.544 31.700 0.024 0.000 0.786 178 E N 0.013 120.237 120.200 0.039 0.000 2.077 178 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 178 E C 2.268 178.914 176.600 0.077 0.000 0.989 178 E CA 1.148 57.584 56.400 0.059 0.000 0.800 178 E CB -0.582 29.151 29.700 0.056 0.000 0.746 178 E HN 0.144 nan 8.360 nan 0.000 0.452 179 A N 0.822 123.670 122.820 0.047 0.000 1.986 179 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 179 A C 2.430 180.048 177.584 0.056 0.000 1.171 179 A CA 1.351 53.414 52.037 0.044 0.000 0.640 179 A CB -0.580 18.425 19.000 0.009 0.000 0.811 179 A HN 0.135 nan 8.150 nan 0.000 0.451 180 V N -0.232 119.701 119.914 0.032 0.000 2.379 180 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 180 V C 2.502 178.610 176.094 0.024 0.000 1.044 180 V CA 2.163 64.469 62.300 0.010 0.000 1.036 180 V CB -0.615 31.206 31.823 -0.005 0.000 0.664 180 V HN 0.750 nan 8.190 nan 0.000 0.453 181 E N -0.121 120.107 120.200 0.046 0.000 2.204 181 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 181 E C 1.890 178.522 176.600 0.053 0.000 0.989 181 E CA 1.260 57.684 56.400 0.040 0.000 0.824 181 E CB -0.418 29.311 29.700 0.048 0.000 0.756 181 E HN 0.677 nan 8.360 nan 0.000 0.477 182 Y N -0.277 120.011 120.300 -0.020 0.000 2.546 182 Y HA 0.161 4.711 4.550 -0.000 0.000 0.287 182 Y C 1.414 177.296 175.900 -0.031 0.000 1.158 182 Y CA 1.068 59.154 58.100 -0.023 0.000 1.307 182 Y CB 0.259 38.706 38.460 -0.023 0.000 1.036 182 Y HN 0.210 nan 8.280 nan 0.000 0.532 183 G N 0.272 109.093 108.800 0.036 0.000 2.153 183 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 183 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 183 G C 0.851 175.768 174.900 0.029 0.000 0.994 183 G CA 0.601 45.695 45.100 -0.010 0.000 0.698 183 G HN 0.473 nan 8.290 nan 0.000 0.521 184 L N 0.126 121.404 121.223 0.090 0.000 2.049 184 L HA 0.485 4.825 4.340 -0.000 0.000 0.203 184 L C 1.761 178.620 176.870 -0.018 0.000 1.074 184 L CA 2.240 57.117 54.840 0.060 0.000 0.749 184 L CB -0.014 42.089 42.059 0.074 0.000 0.907 184 L HN 0.833 nan 8.230 nan 0.000 0.439 185 V N -4.314 115.580 119.914 -0.035 0.000 3.166 185 V HA 0.452 4.572 4.120 -0.000 0.000 0.317 185 V C 0.374 176.388 176.094 -0.133 0.000 1.136 185 V CA -0.578 61.662 62.300 -0.100 0.000 1.035 185 V CB 1.333 33.101 31.823 -0.091 0.000 1.110 185 V HN 0.158 nan 8.190 nan 0.000 0.450 186 D N 0.885 121.133 120.400 -0.253 0.000 2.214 186 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 186 D C 1.011 177.192 176.300 -0.197 0.000 0.973 186 D CA 1.738 55.587 54.000 -0.253 0.000 0.880 186 D CB 0.586 41.154 40.800 -0.385 0.000 1.031 186 D HN 0.838 nan 8.370 nan 0.000 0.468 187 S N -0.703 114.841 115.700 -0.260 0.000 2.705 187 S HA 0.576 5.046 4.470 -0.000 0.000 0.280 187 S C -0.739 173.897 174.600 0.059 0.000 1.174 187 S CA -0.905 57.257 58.200 -0.062 0.000 0.823 187 S CB 1.549 64.762 63.200 0.022 0.000 1.162 187 S HN 0.003 nan 8.310 nan 0.000 0.487 188 I N 0.720 121.359 120.570 0.115 0.000 2.676 188 I HA 0.402 4.572 4.170 -0.000 0.000 0.309 188 I C -0.755 175.463 176.117 0.168 0.000 0.990 188 I CA -1.123 60.254 61.300 0.129 0.000 1.168 188 I CB 1.378 39.414 38.000 0.060 0.000 1.343 188 I HN 0.490 nan 8.210 nan 0.000 0.482 189 L N 4.076 125.359 121.223 0.100 0.000 2.262 189 L HA 0.275 4.615 4.340 -0.000 0.000 0.288 189 L C 0.734 177.568 176.870 -0.060 0.000 1.035 189 L CA -0.117 54.727 54.840 0.006 0.000 0.820 189 L CB 1.244 43.259 42.059 -0.073 0.000 1.204 189 L HN 0.739 nan 8.230 nan 0.000 0.424 190 T N 1.213 115.727 114.554 -0.068 0.000 2.739 190 T HA 0.123 4.473 4.350 -0.000 0.000 0.246 190 T C 0.526 174.971 174.700 -0.426 0.000 1.058 190 T CA 0.708 62.700 62.100 -0.180 0.000 1.184 190 T CB 0.096 68.950 68.868 -0.023 0.000 0.887 190 T HN 0.470 nan 8.240 nan 0.000 0.408 191 H N -0.210 118.861 119.070 0.002 0.000 2.931 191 H HA 0.618 5.174 4.556 -0.000 0.000 0.331 191 H C -0.374 174.942 175.328 -0.020 0.000 1.273 191 H CA -0.939 55.105 56.048 -0.006 0.000 1.171 191 H CB 1.508 31.270 29.762 -0.000 0.000 1.898 191 H HN -0.023 nan 8.280 nan 0.000 0.562 192 R N 0.601 121.179 120.500 0.130 0.000 2.707 192 R HA 0.069 4.409 4.340 -0.000 0.000 0.270 192 R C 0.207 176.533 176.300 0.044 0.000 1.083 192 R CA 0.030 56.157 56.100 0.046 0.000 1.182 192 R CB 0.069 30.386 30.300 0.028 0.000 1.084 192 R HN 0.608 nan 8.270 nan 0.000 0.528 193 N N 0.000 118.709 118.700 0.016 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.059 53.050 0.015 0.000 0.885 193 N CB 0.000 38.491 38.487 0.007 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667