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 2dd5_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 S N 0.422 116.129 115.700 0.013 0.000 2.368 3 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 3 S C 1.942 176.556 174.600 0.024 0.000 1.030 3 S CA 2.196 60.409 58.200 0.023 0.000 0.999 3 S CB -0.791 62.421 63.200 0.019 0.000 0.844 3 S HN 0.814 nan 8.310 nan 0.000 0.459 4 S N 0.510 116.219 115.700 0.014 0.000 2.383 4 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 4 S C 1.813 176.417 174.600 0.007 0.000 1.026 4 S CA 1.042 59.250 58.200 0.013 0.000 0.981 4 S CB -0.416 62.788 63.200 0.007 0.000 0.818 4 S HN 0.493 nan 8.310 nan 0.000 0.472 5 I N 1.950 122.518 120.570 -0.003 0.000 2.142 5 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 5 I C 2.580 178.678 176.117 -0.031 0.000 1.078 5 I CA 1.255 62.543 61.300 -0.020 0.000 1.343 5 I CB -1.390 36.595 38.000 -0.026 0.000 1.046 5 I HN 0.288 nan 8.210 nan 0.000 0.405 6 R N 1.024 121.514 120.500 -0.016 0.000 2.105 6 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 6 R C 2.063 178.381 176.300 0.029 0.000 1.135 6 R CA 1.070 57.155 56.100 -0.025 0.000 0.967 6 R CB -0.726 29.609 30.300 0.058 0.000 0.861 6 R HN 0.534 nan 8.270 nan 0.000 0.442 7 E N 0.367 120.610 120.200 0.072 0.000 2.077 7 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 7 E C 1.906 178.547 176.600 0.068 0.000 0.989 7 E CA 1.143 57.603 56.400 0.100 0.000 0.800 7 E CB -0.030 29.708 29.700 0.063 0.000 0.746 7 E HN 0.443 nan 8.360 nan 0.000 0.452 8 E N 0.372 120.587 120.200 0.024 0.000 2.152 8 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 8 E C 2.006 178.612 176.600 0.011 0.000 0.983 8 E CA 0.649 57.061 56.400 0.020 0.000 0.818 8 E CB 0.250 29.949 29.700 -0.001 0.000 0.758 8 E HN 0.014 nan 8.360 nan 0.000 0.467 9 V N 1.139 121.013 119.914 -0.067 0.000 2.295 9 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 9 V C 2.212 178.244 176.094 -0.104 0.000 1.049 9 V CA 2.017 64.236 62.300 -0.135 0.000 1.024 9 V CB -0.629 31.024 31.823 -0.282 0.000 0.648 9 V HN 0.454 nan 8.190 nan 0.000 0.447 10 H N -0.219 118.880 119.070 0.049 0.000 2.389 10 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 10 H C 2.447 177.801 175.328 0.043 0.000 1.081 10 H CA 1.770 57.843 56.048 0.040 0.000 1.345 10 H CB -0.154 29.621 29.762 0.021 0.000 1.393 10 H HN 0.332 nan 8.280 nan 0.000 0.520 11 R N 0.101 120.688 120.500 0.145 0.000 2.096 11 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 11 R C 2.254 178.604 176.300 0.084 0.000 1.127 11 R CA 1.526 57.683 56.100 0.095 0.000 0.968 11 R CB -0.167 30.178 30.300 0.076 0.000 0.861 11 R HN 0.352 nan 8.270 nan 0.000 0.440 12 H N 0.408 119.484 119.070 0.008 0.000 2.293 12 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 12 H C 1.944 177.274 175.328 0.004 0.000 1.082 12 H CA 2.141 58.188 56.048 -0.003 0.000 1.308 12 H CB -0.269 29.480 29.762 -0.021 0.000 1.375 12 H HN 0.149 nan 8.280 nan 0.000 0.495 13 L N -0.514 120.743 121.223 0.058 0.000 2.189 13 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 13 L C 2.657 179.506 176.870 -0.035 0.000 1.097 13 L CA 1.199 56.046 54.840 0.012 0.000 0.764 13 L CB -0.549 41.563 42.059 0.090 0.000 0.900 13 L HN 0.530 nan 8.230 nan 0.000 0.436 14 G N -1.471 107.320 108.800 -0.015 0.000 2.459 14 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 14 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 14 G C 1.565 176.433 174.900 -0.053 0.000 1.155 14 G CA 0.729 45.817 45.100 -0.020 0.000 0.811 14 G HN 0.228 nan 8.290 nan 0.000 0.534 15 T N 1.559 116.063 114.554 -0.084 0.000 2.821 15 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 15 T C 2.706 177.328 174.700 -0.129 0.000 1.046 15 T CA 1.598 63.642 62.100 -0.094 0.000 1.139 15 T CB -0.364 68.451 68.868 -0.088 0.000 0.871 15 T HN 0.291 nan 8.240 nan 0.000 0.454 16 V N 0.968 120.750 119.914 -0.220 0.000 2.688 16 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 16 V C 2.604 178.638 176.094 -0.100 0.000 1.084 16 V CA 1.372 63.557 62.300 -0.191 0.000 1.103 16 V CB -1.593 30.073 31.823 -0.261 0.000 0.688 16 V HN 0.423 nan 8.190 nan 0.000 0.480 17 A N 0.726 123.498 122.820 -0.079 0.000 2.019 17 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 17 A C 2.192 179.754 177.584 -0.037 0.000 1.164 17 A CA 1.957 53.966 52.037 -0.046 0.000 0.644 17 A CB -0.627 18.353 19.000 -0.033 0.000 0.805 17 A HN 0.611 nan 8.150 nan 0.000 0.449 18 L N -1.312 119.885 121.223 -0.043 0.000 2.201 18 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 18 L C 2.178 179.026 176.870 -0.037 0.000 1.105 18 L CA 1.022 55.841 54.840 -0.035 0.000 0.775 18 L CB -0.380 41.659 42.059 -0.034 0.000 0.913 18 L HN 0.438 nan 8.230 nan 0.000 0.440 19 M N -0.981 118.594 119.600 -0.041 0.000 2.428 19 M HA 0.060 4.540 4.480 -0.000 0.000 0.239 19 M C 0.485 176.769 176.300 -0.026 0.000 1.121 19 M CA -0.194 55.085 55.300 -0.034 0.000 1.019 19 M CB 0.004 32.583 32.600 -0.036 0.000 1.485 19 M HN 0.004 nan 8.290 nan 0.000 0.484 20 Q N 3.337 123.122 119.800 -0.024 0.000 2.264 20 Q HA 0.093 4.433 4.340 -0.000 0.000 0.296 20 Q C -2.275 173.721 176.000 -0.007 0.000 1.103 20 Q CA -0.656 55.139 55.803 -0.013 0.000 0.967 20 Q CB 0.060 28.792 28.738 -0.009 0.000 1.090 20 Q HN 0.080 nan 8.270 nan 0.000 0.379 21 P HA 0.345 nan 4.420 nan 0.000 0.269 21 P C -1.498 175.811 177.300 0.016 0.000 1.209 21 P CA 0.036 63.139 63.100 0.005 0.000 0.776 21 P CB 1.105 32.809 31.700 0.007 0.000 0.876 22 A N 1.937 124.773 122.820 0.027 0.000 2.610 22 A HA 0.584 4.904 4.320 -0.000 0.000 0.291 22 A C -1.642 175.981 177.584 0.065 0.000 1.086 22 A CA -0.683 51.382 52.037 0.047 0.000 0.677 22 A CB 0.835 19.875 19.000 0.066 0.000 1.278 22 A HN 0.415 nan 8.150 nan 0.000 0.414 23 L N 2.045 123.308 121.223 0.067 0.000 2.272 23 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 23 L C -0.428 176.501 176.870 0.098 0.000 1.045 23 L CA -0.364 54.517 54.840 0.068 0.000 0.842 23 L CB 0.647 42.728 42.059 0.038 0.000 1.224 23 L HN 0.823 nan 8.230 nan 0.000 0.430 24 H N 3.738 122.816 119.070 0.014 0.000 2.641 24 H HA 0.188 4.744 4.556 -0.000 0.000 0.295 24 H C -0.426 174.915 175.328 0.020 0.000 1.070 24 H CA -0.117 55.941 56.048 0.016 0.000 1.257 24 H CB 0.877 30.650 29.762 0.018 0.000 1.393 24 H HN 0.503 nan 8.280 nan 0.000 0.464 25 Q N 5.158 124.818 119.800 -0.233 0.000 2.431 25 Q HA 0.202 4.542 4.340 -0.000 0.000 0.249 25 Q C -0.714 175.138 176.000 -0.246 0.000 1.025 25 Q CA -0.831 54.875 55.803 -0.161 0.000 0.835 25 Q CB 0.670 29.351 28.738 -0.096 0.000 1.207 25 Q HN 0.739 nan 8.270 nan 0.000 0.490 26 Q N 1.721 121.429 119.800 -0.154 0.000 2.364 26 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 26 Q C -0.275 175.622 176.000 -0.172 0.000 0.999 26 Q CA 0.410 56.154 55.803 -0.098 0.000 0.886 26 Q CB 0.884 29.673 28.738 0.086 0.000 1.243 26 Q HN 0.599 nan 8.270 nan 0.000 0.415 27 T N -0.501 113.956 114.554 -0.161 0.000 2.794 27 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 27 T C -0.474 174.098 174.700 -0.214 0.000 0.987 27 T CA -0.944 60.993 62.100 -0.272 0.000 0.993 27 T CB 0.668 69.468 68.868 -0.113 0.000 0.939 27 T HN 0.686 nan 8.240 nan 0.000 0.449 28 H N 1.723 120.784 119.070 -0.015 0.000 2.448 28 H HA 0.560 5.116 4.556 -0.000 0.000 0.237 28 H C 0.444 175.755 175.328 -0.028 0.000 1.391 28 H CA -0.788 55.250 56.048 -0.018 0.000 1.477 28 H CB -0.224 29.534 29.762 -0.006 0.000 1.520 28 H HN 1.166 nan 8.280 nan 0.000 0.502 29 A N 2.719 125.539 122.820 0.000 0.000 2.362 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.290 29 A C -1.875 175.704 177.584 -0.008 0.000 1.441 29 A CA -0.098 51.927 52.037 -0.021 0.000 0.743 29 A CB -1.691 17.315 19.000 0.010 0.000 1.125 29 A HN 0.687 nan 8.150 nan 0.000 0.378 30 P HA 0.492 nan 4.420 nan 0.000 0.272 30 P C 0.399 177.695 177.300 -0.008 0.000 1.230 30 P CA 0.350 63.434 63.100 -0.027 0.000 0.788 30 P CB 0.710 32.375 31.700 -0.059 0.000 0.949 31 A N 3.022 125.849 122.820 0.013 0.000 2.406 31 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 31 A C -1.224 176.373 177.584 0.022 0.000 1.082 31 A CA -0.953 51.095 52.037 0.018 0.000 0.786 31 A CB -1.093 17.921 19.000 0.023 0.000 1.029 31 A HN 0.384 nan 8.150 nan 0.000 0.495 32 P HA -0.154 nan 4.420 nan 0.000 0.217 32 P C 1.427 178.755 177.300 0.047 0.000 1.148 32 P CA 2.163 65.290 63.100 0.045 0.000 0.828 32 P CB -0.128 31.596 31.700 0.040 0.000 0.783 33 T N -3.697 110.878 114.554 0.034 0.000 3.098 33 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 33 T C 1.271 175.993 174.700 0.037 0.000 1.145 33 T CA 0.847 62.966 62.100 0.032 0.000 1.092 33 T CB -0.464 68.418 68.868 0.024 0.000 0.908 33 T HN 0.057 nan 8.240 nan 0.000 0.526 34 E N 0.421 120.644 120.200 0.040 0.000 2.474 34 E HA 0.237 4.587 4.350 -0.000 0.000 0.195 34 E C 0.009 176.648 176.600 0.064 0.000 1.039 34 E CA -0.078 56.347 56.400 0.040 0.000 0.881 34 E CB 0.351 30.066 29.700 0.024 0.000 0.970 34 E HN 0.496 nan 8.360 nan 0.000 0.486 35 I N 2.810 123.431 120.570 0.085 0.000 2.306 35 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 35 I C 0.880 177.080 176.117 0.139 0.000 1.036 35 I CA -0.279 61.103 61.300 0.138 0.000 1.221 35 I CB 0.544 38.652 38.000 0.181 0.000 1.385 35 I HN -0.157 nan 8.210 nan 0.000 0.472 36 T N 1.355 115.987 114.554 0.130 0.000 2.788 36 T HA 0.132 4.482 4.350 -0.000 0.000 0.280 36 T C 1.314 176.116 174.700 0.169 0.000 0.984 36 T CA -0.065 62.108 62.100 0.121 0.000 0.972 36 T CB 1.140 70.062 68.868 0.090 0.000 1.039 36 T HN 0.626 nan 8.240 nan 0.000 0.530 37 H N 0.371 119.481 119.070 0.067 0.000 2.353 37 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 37 H C 2.013 177.416 175.328 0.125 0.000 1.090 37 H CA 2.607 58.699 56.048 0.074 0.000 1.327 37 H CB -0.861 28.911 29.762 0.016 0.000 1.383 37 H HN 0.695 nan 8.280 nan 0.000 0.508 38 T N 0.872 115.419 114.554 -0.011 0.000 2.684 38 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 38 T C 1.958 176.611 174.700 -0.079 0.000 1.036 38 T CA 1.282 63.334 62.100 -0.081 0.000 1.148 38 T CB -0.336 68.527 68.868 -0.008 0.000 0.863 38 T HN 0.115 nan 8.240 nan 0.000 0.436 39 L N 0.265 121.486 121.223 -0.004 0.000 2.046 39 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 39 L C 1.997 178.916 176.870 0.082 0.000 1.077 39 L CA 1.337 56.172 54.840 -0.009 0.000 0.747 39 L CB -1.185 40.940 42.059 0.110 0.000 0.896 39 L HN 0.242 nan 8.230 nan 0.000 0.432 40 F N 0.418 120.375 119.950 0.011 0.000 2.095 40 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 40 F C 2.849 178.627 175.800 -0.037 0.000 1.104 40 F CA 1.929 59.950 58.000 0.035 0.000 1.232 40 F CB -0.147 38.859 39.000 0.010 0.000 0.987 40 F HN 0.017 nan 8.300 nan 0.000 0.475 41 R N 0.242 120.773 120.500 0.052 0.000 2.096 41 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 41 R C 2.271 178.509 176.300 -0.104 0.000 1.127 41 R CA 1.281 57.353 56.100 -0.046 0.000 0.968 41 R CB -0.554 29.642 30.300 -0.173 0.000 0.861 41 R HN 0.364 nan 8.270 nan 0.000 0.440 42 A N -0.176 122.555 122.820 -0.149 0.000 1.898 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 42 A C 1.798 179.247 177.584 -0.225 0.000 1.181 42 A CA 1.041 52.953 52.037 -0.209 0.000 0.620 42 A CB -0.697 18.122 19.000 -0.301 0.000 0.819 42 A HN 0.450 nan 8.150 nan 0.000 0.442 43 Y N 1.020 121.224 120.300 -0.159 0.000 2.293 43 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 43 Y C 2.680 178.445 175.900 -0.225 0.000 1.137 43 Y CA 1.593 59.582 58.100 -0.185 0.000 1.202 43 Y CB -0.518 37.812 38.460 -0.215 0.000 0.990 43 Y HN 0.461 nan 8.280 nan 0.000 0.537 44 T N -1.038 113.429 114.554 -0.146 0.000 3.163 44 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 44 T C 0.589 175.227 174.700 -0.104 0.000 1.056 44 T CA -0.669 61.324 62.100 -0.179 0.000 0.947 44 T CB -0.538 68.143 68.868 -0.313 0.000 1.016 44 T HN 0.239 nan 8.240 nan 0.000 0.554 45 R N 0.516 120.964 120.500 -0.087 0.000 2.774 45 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 45 R C -0.807 175.445 176.300 -0.080 0.000 1.068 45 R CA -0.711 55.348 56.100 -0.068 0.000 1.180 45 R CB 0.208 30.468 30.300 -0.067 0.000 1.077 45 R HN 0.041 nan 8.270 nan 0.000 0.513 46 V N 3.187 123.061 119.914 -0.068 0.000 2.385 46 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 46 V C -1.547 174.471 176.094 -0.126 0.000 1.043 46 V CA -1.766 60.460 62.300 -0.122 0.000 0.906 46 V CB 1.146 32.925 31.823 -0.074 0.000 0.995 46 V HN 0.781 nan 8.190 nan 0.000 0.467 47 P HA -0.220 nan 4.420 nan 0.000 0.217 47 P C 1.408 178.427 177.300 -0.469 0.000 1.151 47 P CA 1.852 64.716 63.100 -0.393 0.000 0.849 47 P CB -0.083 31.259 31.700 -0.596 0.000 0.787 48 H N -2.815 115.919 119.070 -0.560 0.000 2.546 48 H HA 0.042 4.598 4.556 -0.000 0.000 0.277 48 H C 0.438 175.729 175.328 -0.062 0.000 1.004 48 H CA -0.078 55.792 56.048 -0.296 0.000 1.231 48 H CB -0.389 29.270 29.762 -0.171 0.000 1.382 48 H HN -0.022 nan 8.280 nan 0.000 0.580 49 D N 2.288 122.768 120.400 0.133 0.000 2.508 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 49 D C 1.248 177.559 176.300 0.019 0.000 1.171 49 D CA -0.177 53.820 54.000 -0.005 0.000 1.006 49 D CB 0.801 41.619 40.800 0.030 0.000 1.073 49 D HN 0.409 nan 8.370 nan 0.000 0.513 50 V N 1.163 121.097 119.914 0.034 0.000 3.643 50 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 50 V C 1.166 177.277 176.094 0.028 0.000 1.351 50 V CA 0.099 62.431 62.300 0.053 0.000 1.073 50 V CB -0.248 31.639 31.823 0.107 0.000 0.863 50 V HN 0.343 nan 8.190 nan 0.000 0.436 51 G N 0.696 109.500 108.800 0.007 0.000 2.202 51 G HA2 0.406 4.366 3.960 -0.000 0.000 0.251 51 G HA3 0.406 4.366 3.960 -0.000 0.000 0.251 51 G C 1.202 176.104 174.900 0.004 0.000 1.219 51 G CA 0.620 45.721 45.100 0.001 0.000 0.943 51 G HN 1.667 nan 8.290 nan 0.000 0.465 52 G N 1.757 110.562 108.800 0.008 0.000 2.213 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 52 G C 0.310 175.216 174.900 0.010 0.000 0.991 52 G CA 0.289 45.393 45.100 0.007 0.000 0.629 52 G HN 0.785 nan 8.290 nan 0.000 0.517 53 E N 1.006 121.215 120.200 0.015 0.000 2.373 53 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 53 E C 0.853 177.463 176.600 0.016 0.000 1.032 53 E CA 0.098 56.508 56.400 0.016 0.000 0.889 53 E CB 0.947 30.662 29.700 0.024 0.000 0.984 53 E HN 0.686 nan 8.360 nan 0.000 0.425 54 A N 3.379 126.206 122.820 0.012 0.000 2.477 54 A HA 0.144 4.464 4.320 -0.000 0.000 0.246 54 A C -0.102 177.490 177.584 0.013 0.000 1.078 54 A CA 0.120 52.164 52.037 0.011 0.000 0.770 54 A CB 0.444 19.448 19.000 0.007 0.000 1.011 54 A HN 0.613 nan 8.150 nan 0.000 0.494 55 D N -0.211 120.196 120.400 0.011 0.000 2.599 55 D HA 0.450 5.090 4.640 -0.000 0.000 0.252 55 D C -0.541 175.757 176.300 -0.003 0.000 1.232 55 D CA -0.024 53.981 54.000 0.009 0.000 0.819 55 D CB 2.160 42.971 40.800 0.018 0.000 1.401 55 D HN 0.654 nan 8.370 nan 0.000 0.429 56 V N -0.713 119.192 119.914 -0.015 0.000 3.134 56 V HA 0.797 4.917 4.120 -0.000 0.000 0.313 56 V C -2.376 173.681 176.094 -0.062 0.000 1.069 56 V CA -1.264 61.018 62.300 -0.031 0.000 1.048 56 V CB 0.547 32.352 31.823 -0.030 0.000 1.119 56 V HN 0.429 nan 8.190 nan 0.000 0.461 57 P HA 0.567 nan 4.420 nan 0.000 0.284 57 P C -0.911 176.277 177.300 -0.187 0.000 1.253 57 P CA -0.266 62.755 63.100 -0.133 0.000 0.800 57 P CB 0.764 32.408 31.700 -0.093 0.000 0.961 58 I N -1.749 118.615 120.570 -0.345 0.000 2.865 58 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 58 I C -0.554 175.287 176.117 -0.461 0.000 1.140 58 I CA -1.614 59.486 61.300 -0.335 0.000 1.021 58 I CB 1.910 39.731 38.000 -0.298 0.000 1.233 58 I HN 0.344 nan 8.210 nan 0.000 0.427 59 E N 3.964 124.009 120.200 -0.258 0.000 2.029 59 E HA 0.189 4.539 4.350 -0.000 0.000 0.276 59 E C -1.216 175.302 176.600 -0.137 0.000 1.163 59 E CA -0.402 55.890 56.400 -0.180 0.000 0.909 59 E CB 0.165 29.815 29.700 -0.085 0.000 1.046 59 E HN 0.431 nan 8.360 nan 0.000 0.406 60 Y N 3.451 123.711 120.300 -0.067 0.000 2.702 60 Y HA 0.039 4.589 4.550 -0.000 0.000 0.336 60 Y C 0.590 176.437 175.900 -0.089 0.000 1.235 60 Y CA 0.442 58.457 58.100 -0.142 0.000 1.492 60 Y CB 0.197 38.580 38.460 -0.129 0.000 1.308 60 Y HN 0.569 nan 8.280 nan 0.000 0.589 61 H N -0.945 118.204 119.070 0.131 0.000 2.894 61 H HA 0.620 5.176 4.556 -0.000 0.000 0.368 61 H C -0.990 174.344 175.328 0.009 0.000 1.181 61 H CA -1.236 54.839 56.048 0.044 0.000 1.146 61 H CB 1.081 30.853 29.762 0.016 0.000 1.839 61 H HN 0.409 nan 8.280 nan 0.000 0.557 62 E N 0.630 120.950 120.200 0.201 0.000 2.280 62 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 62 E C -0.714 175.987 176.600 0.168 0.000 1.088 62 E CA -0.804 55.658 56.400 0.103 0.000 0.915 62 E CB 1.948 31.667 29.700 0.031 0.000 1.141 62 E HN 0.608 nan 8.360 nan 0.000 0.433 63 K N 1.073 121.514 120.400 0.068 0.000 2.513 63 K HA 0.197 4.517 4.320 -0.000 0.000 0.251 63 K C -0.908 175.680 176.600 -0.021 0.000 0.939 63 K CA -0.380 55.926 56.287 0.033 0.000 0.793 63 K CB 1.483 34.017 32.500 0.056 0.000 1.241 63 K HN 0.334 nan 8.250 nan 0.000 0.431 64 E N 2.006 122.189 120.200 -0.030 0.000 2.392 64 E HA -0.059 4.291 4.350 -0.000 0.000 0.264 64 E C -0.516 176.044 176.600 -0.066 0.000 1.024 64 E CA 0.119 56.493 56.400 -0.043 0.000 0.903 64 E CB 0.924 30.604 29.700 -0.033 0.000 0.963 64 E HN 0.426 nan 8.360 nan 0.000 0.432 65 E N 2.791 122.938 120.200 -0.088 0.000 2.289 65 E HA -0.013 4.337 4.350 -0.000 0.000 0.278 65 E C -0.479 176.026 176.600 -0.158 0.000 1.032 65 E CA -0.394 55.922 56.400 -0.140 0.000 0.854 65 E CB 0.669 30.280 29.700 -0.148 0.000 1.046 65 E HN 0.303 nan 8.360 nan 0.000 0.409 66 E N 4.379 124.420 120.200 -0.265 0.000 2.343 66 E HA 0.028 4.378 4.350 -0.000 0.000 0.269 66 E C 1.328 177.792 176.600 -0.227 0.000 1.047 66 E CA -0.383 55.863 56.400 -0.257 0.000 0.874 66 E CB 0.976 30.369 29.700 -0.513 0.000 1.033 66 E HN 0.606 nan 8.360 nan 0.000 0.409 67 I N 1.819 122.388 120.570 -0.002 0.000 2.208 67 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 67 I C 2.385 178.607 176.117 0.176 0.000 1.097 67 I CA 1.457 62.816 61.300 0.099 0.000 1.363 67 I CB -1.023 37.113 38.000 0.226 0.000 1.051 67 I HN 0.755 nan 8.210 nan 0.000 0.413 68 W N 2.079 123.506 121.300 0.213 0.000 2.425 68 W HA -0.101 4.559 4.660 -0.000 0.000 0.277 68 W C 1.760 178.264 176.519 -0.025 0.000 1.231 68 W CA 0.568 58.000 57.345 0.145 0.000 1.248 68 W CB -1.114 28.319 29.460 -0.044 0.000 1.117 68 W HN 0.233 nan 8.180 nan 0.000 0.568 69 E N 1.074 120.741 120.200 -0.888 0.000 2.072 69 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 69 E C 2.252 178.371 176.600 -0.802 0.000 0.985 69 E CA 1.485 57.160 56.400 -1.208 0.000 0.801 69 E CB -0.430 28.488 29.700 -1.304 0.000 0.750 69 E HN 0.129 nan 8.360 nan 0.000 0.452 70 L N 1.887 122.851 121.223 -0.431 0.000 2.017 70 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 70 L C 1.624 178.471 176.870 -0.038 0.000 1.073 70 L CA 1.716 56.439 54.840 -0.195 0.000 0.745 70 L CB -0.508 41.490 42.059 -0.101 0.000 0.894 70 L HN 0.010 nan 8.230 nan 0.000 0.432 71 N N -0.888 117.821 118.700 0.015 0.000 2.166 71 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 71 N C 1.704 177.289 175.510 0.125 0.000 1.019 71 N CA 1.849 54.962 53.050 0.104 0.000 0.856 71 N CB -0.500 38.104 38.487 0.195 0.000 0.993 71 N HN 0.431 nan 8.380 nan 0.000 0.426 72 T N 0.867 115.489 114.554 0.113 0.000 2.737 72 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 72 T C 1.634 176.455 174.700 0.201 0.000 1.038 72 T CA 0.620 62.837 62.100 0.193 0.000 1.144 72 T CB -0.399 68.623 68.868 0.256 0.000 0.866 72 T HN 0.173 nan 8.240 nan 0.000 0.434 73 F N 2.368 122.240 119.950 -0.130 0.000 2.095 73 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 73 F C 2.441 178.316 175.800 0.125 0.000 1.104 73 F CA 0.988 58.964 58.000 -0.041 0.000 1.232 73 F CB -0.807 38.056 39.000 -0.228 0.000 0.987 73 F HN 0.141 nan 8.300 nan 0.000 0.475 74 A N -0.713 122.119 122.820 0.019 0.000 1.902 74 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 74 A C 2.216 179.821 177.584 0.035 0.000 1.181 74 A CA 2.250 54.278 52.037 -0.017 0.000 0.623 74 A CB -1.439 17.606 19.000 0.075 0.000 0.818 74 A HN 0.443 nan 8.150 nan 0.000 0.443 75 T N -0.782 113.830 114.554 0.096 0.000 2.708 75 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 75 T C 1.918 176.722 174.700 0.173 0.000 1.037 75 T CA 1.648 63.819 62.100 0.119 0.000 1.146 75 T CB -0.631 68.318 68.868 0.136 0.000 0.865 75 T HN 0.590 nan 8.240 nan 0.000 0.435 76 C N 1.470 120.935 119.300 0.275 0.000 2.429 76 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 76 C C 2.814 178.037 174.990 0.387 0.000 1.262 76 C CA 0.337 59.642 59.018 0.479 0.000 1.733 76 C CB -0.839 27.304 27.740 0.672 0.000 2.010 76 C HN 0.523 nan 8.230 nan 0.000 0.483 77 E N -0.287 119.981 120.200 0.113 0.000 2.152 77 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 77 E C 2.158 178.900 176.600 0.237 0.000 0.983 77 E CA 0.943 57.389 56.400 0.077 0.000 0.818 77 E CB -0.434 29.152 29.700 -0.191 0.000 0.758 77 E HN 0.665 nan 8.360 nan 0.000 0.467 78 C N 0.581 120.020 119.300 0.232 0.000 2.440 78 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 78 C C 2.783 177.870 174.990 0.162 0.000 1.295 78 C CA 0.233 59.424 59.018 0.287 0.000 1.738 78 C CB -1.024 26.814 27.740 0.163 0.000 1.987 78 C HN 0.352 nan 8.230 nan 0.000 0.492 79 L N 0.770 122.072 121.223 0.131 0.000 2.141 79 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 79 L C 2.796 179.769 176.870 0.172 0.000 1.094 79 L CA 1.492 56.320 54.840 -0.021 0.000 0.763 79 L CB -0.590 41.298 42.059 -0.285 0.000 0.908 79 L HN 0.339 nan 8.230 nan 0.000 0.437 80 A N -0.624 122.477 122.820 0.468 0.000 1.874 80 A HA -0.234 4.086 4.320 -0.000 0.000 0.214 80 A C 1.997 179.787 177.584 0.343 0.000 1.189 80 A CA 0.995 53.325 52.037 0.489 0.000 0.615 80 A CB -0.981 18.226 19.000 0.345 0.000 0.830 80 A HN 0.592 nan 8.150 nan 0.000 0.443 81 W N 1.421 122.780 121.300 0.098 0.000 2.318 81 W HA -0.166 4.494 4.660 -0.000 0.000 0.313 81 W C 1.356 177.895 176.519 0.033 0.000 1.221 81 W CA 1.928 59.303 57.345 0.050 0.000 1.266 81 W CB -0.304 29.172 29.460 0.027 0.000 1.150 81 W HN 0.151 nan 8.180 nan 0.000 0.496 82 R N 0.368 120.883 120.500 0.026 0.000 2.335 82 R HA 0.185 4.525 4.340 -0.000 0.000 0.223 82 R C 1.609 177.874 176.300 -0.058 0.000 0.940 82 R CA 0.651 56.653 56.100 -0.163 0.000 1.086 82 R CB -1.147 28.966 30.300 -0.313 0.000 1.073 82 R HN 0.368 nan 8.270 nan 0.000 0.504 83 G N -0.049 108.786 108.800 0.059 0.000 2.148 83 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.254 83 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.254 83 G C 0.904 175.846 174.900 0.071 0.000 0.981 83 G CA 0.425 45.573 45.100 0.079 0.000 0.670 83 G HN 0.251 nan 8.290 nan 0.000 0.528 84 V N -0.998 118.912 119.914 -0.007 0.000 2.515 84 V HA 0.211 4.331 4.120 -0.000 0.000 0.250 84 V C 1.208 177.391 176.094 0.147 0.000 1.058 84 V CA 2.480 64.736 62.300 -0.074 0.000 1.064 84 V CB -0.692 30.889 31.823 -0.402 0.000 0.675 84 V HN 1.079 nan 8.190 nan 0.000 0.461 85 W N -1.431 119.900 121.300 0.052 0.000 2.989 85 W HA 0.591 5.251 4.660 -0.000 0.000 0.344 85 W C -0.611 175.932 176.519 0.040 0.000 1.233 85 W CA -1.089 56.286 57.345 0.050 0.000 1.187 85 W CB -0.025 29.460 29.460 0.043 0.000 1.443 85 W HN -0.088 nan 8.180 nan 0.000 0.573 86 T N -1.812 112.848 114.554 0.177 0.000 2.944 86 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 86 T C 1.026 175.568 174.700 -0.262 0.000 1.010 86 T CA 0.049 62.151 62.100 0.005 0.000 1.025 86 T CB 1.674 70.549 68.868 0.011 0.000 1.079 86 T HN 1.177 nan 8.240 nan 0.000 0.516 87 A N 0.493 123.173 122.820 -0.232 0.000 1.978 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 87 A C 2.260 179.644 177.584 -0.333 0.000 1.170 87 A CA 1.244 53.078 52.037 -0.339 0.000 0.636 87 A CB -0.858 18.044 19.000 -0.163 0.000 0.810 87 A HN 0.856 nan 8.150 nan 0.000 0.448 88 E N 0.072 120.153 120.200 -0.198 0.000 2.110 88 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 88 E C 1.934 178.426 176.600 -0.181 0.000 0.988 88 E CA 1.300 57.608 56.400 -0.152 0.000 0.804 88 E CB -0.297 29.357 29.700 -0.076 0.000 0.745 88 E HN 0.787 nan 8.360 nan 0.000 0.458 89 E N 0.262 120.352 120.200 -0.182 0.000 2.072 89 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 89 E C 2.228 178.666 176.600 -0.271 0.000 0.985 89 E CA 0.706 57.030 56.400 -0.126 0.000 0.801 89 E CB -0.101 29.614 29.700 0.024 0.000 0.750 89 E HN 0.086 nan 8.360 nan 0.000 0.452 90 R N 1.306 121.410 120.500 -0.661 0.000 2.083 90 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 90 R C 2.280 178.245 176.300 -0.558 0.000 1.137 90 R CA 1.456 56.953 56.100 -1.006 0.000 0.951 90 R CB -0.017 29.310 30.300 -1.622 0.000 0.851 90 R HN 0.038 nan 8.270 nan 0.000 0.434 91 R N -0.000 120.231 120.500 -0.448 0.000 2.091 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 91 R C 2.552 178.717 176.300 -0.225 0.000 1.136 91 R CA 1.466 57.384 56.100 -0.303 0.000 0.959 91 R CB -0.511 29.679 30.300 -0.182 0.000 0.856 91 R HN 0.228 nan 8.270 nan 0.000 0.437 92 R N 1.943 122.325 120.500 -0.197 0.000 2.081 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 92 R C 1.648 177.851 176.300 -0.160 0.000 1.131 92 R CA 1.742 57.734 56.100 -0.180 0.000 0.960 92 R CB -0.056 30.170 30.300 -0.123 0.000 0.856 92 R HN 0.204 nan 8.270 nan 0.000 0.436 93 K N 0.131 120.459 120.400 -0.120 0.000 2.062 93 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 93 K C 2.242 178.806 176.600 -0.061 0.000 1.051 93 K CA 1.371 57.627 56.287 -0.051 0.000 0.941 93 K CB -0.141 32.387 32.500 0.047 0.000 0.719 93 K HN 0.292 nan 8.250 nan 0.000 0.440 94 Q N 0.723 120.449 119.800 -0.124 0.000 2.096 94 Q HA -0.075 4.265 4.340 -0.000 0.000 0.197 94 Q C 1.037 176.998 176.000 -0.064 0.000 0.964 94 Q CA 1.192 56.919 55.803 -0.125 0.000 0.838 94 Q CB 0.284 28.830 28.738 -0.320 0.000 0.906 94 Q HN 0.239 nan 8.270 nan 0.000 0.444 95 N N -1.208 117.429 118.700 -0.105 0.000 2.254 95 N HA 0.087 4.827 4.740 -0.000 0.000 0.190 95 N C 0.646 175.964 175.510 -0.319 0.000 1.107 95 N CA 0.329 53.366 53.050 -0.022 0.000 0.869 95 N CB 0.731 39.255 38.487 0.063 0.000 0.983 95 N HN 0.247 nan 8.380 nan 0.000 0.487 96 C N -0.563 118.549 119.300 -0.313 0.000 2.646 96 C HA 0.195 4.655 4.460 -0.000 0.000 0.428 96 C C 1.873 176.739 174.990 -0.208 0.000 1.492 96 C CA -0.196 58.596 59.018 -0.376 0.000 2.538 96 C CB -0.149 27.311 27.740 -0.467 0.000 2.609 96 C HN 0.179 nan 8.230 nan 0.000 0.594 97 D N 2.367 122.682 120.400 -0.141 0.000 2.221 97 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 97 D C 2.099 178.378 176.300 -0.036 0.000 0.982 97 D CA 1.571 55.526 54.000 -0.076 0.000 0.857 97 D CB -0.361 40.412 40.800 -0.045 0.000 0.934 97 D HN 0.497 nan 8.370 nan 0.000 0.475 98 V N -2.463 117.443 119.914 -0.013 0.000 2.867 98 V HA 0.143 4.263 4.120 -0.000 0.000 0.260 98 V C 1.182 177.302 176.094 0.043 0.000 1.099 98 V CA 0.723 63.046 62.300 0.039 0.000 1.122 98 V CB -1.366 30.513 31.823 0.093 0.000 0.708 98 V HN 0.249 nan 8.190 nan 0.000 0.490 99 G N -0.209 108.595 108.800 0.005 0.000 2.716 99 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 99 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 99 G C -0.086 174.858 174.900 0.074 0.000 1.337 99 G CA 0.374 45.482 45.100 0.014 0.000 0.829 99 G HN 0.638 nan 8.290 nan 0.000 0.599 100 Q N -0.084 119.753 119.800 0.062 0.000 2.082 100 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 100 Q C 2.826 178.920 176.000 0.157 0.000 1.002 100 Q CA 3.668 59.541 55.803 0.118 0.000 0.868 100 Q CB -0.710 28.076 28.738 0.081 0.000 0.931 100 Q HN 0.893 nan 8.270 nan 0.000 0.414 101 T N -0.508 114.113 114.554 0.112 0.000 2.652 101 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 101 T C 1.773 176.538 174.700 0.108 0.000 1.039 101 T CA 1.653 63.813 62.100 0.100 0.000 1.153 101 T CB -0.477 68.437 68.868 0.076 0.000 0.863 101 T HN 0.135 nan 8.240 nan 0.000 0.428 102 V N 0.291 120.273 119.914 0.114 0.000 2.427 102 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 102 V C 2.025 178.204 176.094 0.141 0.000 1.051 102 V CA 1.348 63.716 62.300 0.113 0.000 1.048 102 V CB -0.745 31.141 31.823 0.105 0.000 0.666 102 V HN 0.470 nan 8.190 nan 0.000 0.456 103 Y N 0.527 120.856 120.300 0.049 0.000 2.151 103 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 103 Y C 2.016 177.959 175.900 0.073 0.000 1.166 103 Y CA 1.874 60.007 58.100 0.054 0.000 1.163 103 Y CB -0.052 38.431 38.460 0.039 0.000 0.974 103 Y HN 0.183 nan 8.280 nan 0.000 0.511 104 L N -1.873 119.365 121.223 0.025 0.000 2.590 104 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 104 L C 2.378 179.252 176.870 0.006 0.000 1.099 104 L CA 0.552 55.366 54.840 -0.043 0.000 0.872 104 L CB -0.231 41.854 42.059 0.043 0.000 1.088 104 L HN 0.226 nan 8.230 nan 0.000 0.479 105 G N -0.334 108.491 108.800 0.042 0.000 2.453 105 G HA2 0.040 4.000 3.960 -0.000 0.000 0.215 105 G HA3 0.040 4.000 3.960 -0.000 0.000 0.215 105 G C 0.919 175.852 174.900 0.055 0.000 1.147 105 G CA 0.081 45.211 45.100 0.050 0.000 0.802 105 G HN -0.057 nan 8.290 nan 0.000 0.535 106 M N 0.453 120.090 119.600 0.062 0.000 2.494 106 M HA 0.395 4.875 4.480 -0.000 0.000 0.300 106 M C -2.432 173.933 176.300 0.108 0.000 1.189 106 M CA -2.270 53.083 55.300 0.089 0.000 0.982 106 M CB 0.983 33.645 32.600 0.103 0.000 1.534 106 M HN -0.201 nan 8.290 nan 0.000 0.488 107 P HA 0.104 nan 4.420 nan 0.000 0.274 107 P C 0.329 177.790 177.300 0.267 0.000 1.237 107 P CA -0.192 63.042 63.100 0.223 0.000 0.793 107 P CB 0.473 32.356 31.700 0.305 0.000 0.977 108 Y N 1.708 122.062 120.300 0.089 0.000 2.014 108 Y HA -0.349 4.201 4.550 -0.000 0.000 0.272 108 Y C 1.725 177.754 175.900 0.215 0.000 1.164 108 Y CA 1.936 60.072 58.100 0.059 0.000 1.114 108 Y CB -0.977 37.413 38.460 -0.116 0.000 0.961 108 Y HN 0.308 nan 8.280 nan 0.000 0.489 109 Y N 0.525 121.029 120.300 0.341 0.000 2.571 109 Y HA 0.024 4.574 4.550 -0.000 0.000 0.294 109 Y C 2.492 178.699 175.900 0.511 0.000 1.141 109 Y CA 0.757 58.986 58.100 0.215 0.000 1.308 109 Y CB -0.914 37.482 38.460 -0.106 0.000 1.002 109 Y HN 0.308 nan 8.280 nan 0.000 0.551 110 G N -0.312 108.876 108.800 0.647 0.000 2.408 110 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 110 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 110 G C 1.848 176.965 174.900 0.361 0.000 1.150 110 G CA 0.444 45.837 45.100 0.488 0.000 0.776 110 G HN 0.291 nan 8.290 nan 0.000 0.542 111 R N -0.947 119.746 120.500 0.322 0.000 2.090 111 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 111 R C 2.355 178.822 176.300 0.278 0.000 1.110 111 R CA 1.089 57.328 56.100 0.233 0.000 0.973 111 R CB -0.320 30.068 30.300 0.148 0.000 0.869 111 R HN 0.446 nan 8.270 nan 0.000 0.440 112 W N 0.968 122.352 121.300 0.141 0.000 2.335 112 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 112 W C 2.065 178.755 176.519 0.285 0.000 1.213 112 W CA 0.753 58.223 57.345 0.209 0.000 1.274 112 W CB -0.746 28.908 29.460 0.324 0.000 1.148 112 W HN 0.074 nan 8.180 nan 0.000 0.498 113 L N 0.021 121.584 121.223 0.567 0.000 2.017 113 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 113 L C 2.129 179.157 176.870 0.264 0.000 1.073 113 L CA 1.863 56.947 54.840 0.406 0.000 0.745 113 L CB -1.204 41.089 42.059 0.391 0.000 0.894 113 L HN -0.009 nan 8.230 nan 0.000 0.432 114 L N -1.020 120.338 121.223 0.226 0.000 2.079 114 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 114 L C 2.276 179.241 176.870 0.160 0.000 1.081 114 L CA 1.821 56.754 54.840 0.155 0.000 0.752 114 L CB -0.969 41.170 42.059 0.133 0.000 0.896 114 L HN 0.301 nan 8.230 nan 0.000 0.433 115 T N -0.476 114.200 114.554 0.203 0.000 2.904 115 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 115 T C 1.973 176.845 174.700 0.288 0.000 1.059 115 T CA 1.026 63.267 62.100 0.234 0.000 1.137 115 T CB -0.102 68.895 68.868 0.217 0.000 0.879 115 T HN 0.430 nan 8.240 nan 0.000 0.467 116 A N 1.445 124.436 122.820 0.286 0.000 1.930 116 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 116 A C 2.621 180.207 177.584 0.004 0.000 1.175 116 A CA 1.571 53.684 52.037 0.126 0.000 0.627 116 A CB -0.972 18.151 19.000 0.205 0.000 0.815 116 A HN 0.486 nan 8.150 nan 0.000 0.443 117 A N -0.177 122.685 122.820 0.069 0.000 1.898 117 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 117 A C 2.175 179.773 177.584 0.024 0.000 1.181 117 A CA 1.998 54.059 52.037 0.039 0.000 0.620 117 A CB -0.429 18.608 19.000 0.061 0.000 0.819 117 A HN 0.455 nan 8.150 nan 0.000 0.442 118 R N -0.315 120.217 120.500 0.054 0.000 2.083 118 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 118 R C 1.794 178.112 176.300 0.030 0.000 1.137 118 R CA 1.787 57.919 56.100 0.053 0.000 0.951 118 R CB -0.776 29.579 30.300 0.092 0.000 0.851 118 R HN 0.442 nan 8.270 nan 0.000 0.434 119 I N 0.337 120.906 120.570 -0.001 0.000 2.361 119 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 119 I C 1.639 177.740 176.117 -0.027 0.000 1.133 119 I CA 1.349 62.615 61.300 -0.056 0.000 1.413 119 I CB -0.130 37.634 38.000 -0.394 0.000 1.073 119 I HN 0.245 nan 8.210 nan 0.000 0.424 120 L N -1.068 120.131 121.223 -0.040 0.000 2.046 120 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 120 L C 2.431 179.331 176.870 0.051 0.000 1.077 120 L CA 1.133 56.003 54.840 0.050 0.000 0.747 120 L CB -0.763 41.296 42.059 -0.001 0.000 0.896 120 L HN 0.108 nan 8.230 nan 0.000 0.432 121 V N -0.923 118.990 119.914 -0.002 0.000 2.446 121 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 121 V C 2.026 178.089 176.094 -0.052 0.000 1.039 121 V CA 1.421 63.701 62.300 -0.033 0.000 1.045 121 V CB -0.411 31.387 31.823 -0.042 0.000 0.681 121 V HN 0.360 nan 8.190 nan 0.000 0.459 122 D N 0.274 120.656 120.400 -0.031 0.000 2.144 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 122 D C 1.913 178.161 176.300 -0.086 0.000 0.984 122 D CA 0.998 54.975 54.000 -0.037 0.000 0.834 122 D CB -0.091 40.711 40.800 0.003 0.000 0.955 122 D HN 0.285 nan 8.370 nan 0.000 0.465 123 K N 0.512 120.838 120.400 -0.123 0.000 2.458 123 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 123 K C 0.228 176.494 176.600 -0.557 0.000 1.024 123 K CA -0.009 56.092 56.287 -0.311 0.000 1.108 123 K CB 0.374 32.709 32.500 -0.276 0.000 0.846 123 K HN 0.228 nan 8.250 nan 0.000 0.518 124 Q N -0.740 118.871 119.800 -0.316 0.000 2.481 124 Q HA -0.202 4.138 4.340 -0.000 0.000 0.272 124 Q C 0.167 175.991 176.000 -0.293 0.000 1.157 124 Q CA 0.325 55.970 55.803 -0.265 0.000 0.935 124 Q CB -1.851 26.746 28.738 -0.234 0.000 1.338 124 Q HN 0.211 nan 8.270 nan 0.000 0.494 125 F N -0.577 119.334 119.950 -0.065 0.000 2.512 125 F HA 0.070 4.597 4.527 -0.000 0.000 0.296 125 F C 1.380 177.143 175.800 -0.063 0.000 1.110 125 F CA 0.876 58.836 58.000 -0.068 0.000 1.446 125 F CB 0.654 39.600 39.000 -0.089 0.000 1.092 125 F HN 0.170 nan 8.300 nan 0.000 0.554 126 V N -3.079 116.882 119.914 0.078 0.000 3.049 126 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 126 V C -0.194 175.884 176.094 -0.026 0.000 1.148 126 V CA -0.825 61.488 62.300 0.023 0.000 0.990 126 V CB 1.208 33.042 31.823 0.018 0.000 1.039 126 V HN 0.042 nan 8.190 nan 0.000 0.430 127 T N 0.963 115.492 114.554 -0.041 0.000 2.899 127 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 127 T C 0.874 175.510 174.700 -0.106 0.000 1.004 127 T CA 0.084 62.143 62.100 -0.068 0.000 1.043 127 T CB 1.441 70.274 68.868 -0.058 0.000 1.013 127 T HN 1.027 nan 8.240 nan 0.000 0.518 128 L N 1.583 122.714 121.223 -0.154 0.000 2.131 128 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 128 L C 2.576 179.212 176.870 -0.389 0.000 1.092 128 L CA 1.992 56.655 54.840 -0.295 0.000 0.759 128 L CB -1.407 40.462 42.059 -0.317 0.000 0.903 128 L HN 0.973 nan 8.230 nan 0.000 0.435 129 T N -0.665 113.766 114.554 -0.205 0.000 2.746 129 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 129 T C 1.687 176.359 174.700 -0.046 0.000 1.039 129 T CA 1.744 63.785 62.100 -0.099 0.000 1.142 129 T CB -0.203 68.642 68.868 -0.038 0.000 0.866 129 T HN 0.469 nan 8.240 nan 0.000 0.444 130 E N 0.466 120.637 120.200 -0.050 0.000 2.110 130 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 130 E C 2.137 178.733 176.600 -0.006 0.000 0.988 130 E CA 0.752 57.142 56.400 -0.018 0.000 0.804 130 E CB -0.230 29.460 29.700 -0.018 0.000 0.745 130 E HN 0.223 nan 8.360 nan 0.000 0.458 131 L N 0.612 121.812 121.223 -0.039 0.000 2.027 131 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 131 L C 1.946 178.871 176.870 0.092 0.000 1.074 131 L CA 1.973 56.813 54.840 -0.001 0.000 0.745 131 L CB -0.541 41.493 42.059 -0.040 0.000 0.898 131 L HN 0.169 nan 8.230 nan 0.000 0.433 132 H N -0.876 118.193 119.070 -0.001 0.000 2.353 132 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 132 H C 1.786 177.112 175.328 -0.004 0.000 1.090 132 H CA 1.067 57.113 56.048 -0.003 0.000 1.327 132 H CB 0.111 29.871 29.762 -0.003 0.000 1.383 132 H HN 0.430 nan 8.280 nan 0.000 0.508 133 N N 0.815 119.591 118.700 0.127 0.000 2.188 133 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 133 N C 1.892 177.430 175.510 0.046 0.000 1.018 133 N CA 0.849 53.939 53.050 0.066 0.000 0.858 133 N CB -0.133 38.380 38.487 0.042 0.000 0.989 133 N HN 0.200 nan 8.380 nan 0.000 0.426 134 K N 1.450 121.877 120.400 0.045 0.000 2.057 134 K HA 0.093 4.413 4.320 -0.000 0.000 0.207 134 K C 1.918 178.536 176.600 0.031 0.000 1.049 134 K CA 0.743 57.049 56.287 0.032 0.000 0.931 134 K CB -0.397 32.120 32.500 0.028 0.000 0.714 134 K HN 0.136 nan 8.250 nan 0.000 0.440 135 I N -0.145 120.449 120.570 0.040 0.000 2.226 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 135 I C 1.966 178.087 176.117 0.008 0.000 1.100 135 I CA 0.910 62.222 61.300 0.022 0.000 1.374 135 I CB -0.210 37.806 38.000 0.026 0.000 1.057 135 I HN -0.060 nan 8.210 nan 0.000 0.413 136 V N 0.501 120.423 119.914 0.013 0.000 2.343 136 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 136 V C 2.521 178.619 176.094 0.006 0.000 1.051 136 V CA 1.891 64.193 62.300 0.003 0.000 1.036 136 V CB -0.639 31.188 31.823 0.007 0.000 0.654 136 V HN 0.466 nan 8.190 nan 0.000 0.451 137 E N -0.530 119.677 120.200 0.012 0.000 2.085 137 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 137 E C 2.179 178.787 176.600 0.012 0.000 0.994 137 E CA 1.610 58.017 56.400 0.012 0.000 0.801 137 E CB -0.073 29.636 29.700 0.015 0.000 0.743 137 E HN 0.402 nan 8.360 nan 0.000 0.453 138 M N 0.355 119.962 119.600 0.013 0.000 2.132 138 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 138 M C 2.047 178.351 176.300 0.006 0.000 1.065 138 M CA 1.471 56.780 55.300 0.014 0.000 1.122 138 M CB -0.125 32.482 32.600 0.012 0.000 1.365 138 M HN -0.031 nan 8.290 nan 0.000 0.411 139 R N -0.653 119.845 120.500 -0.003 0.000 2.115 139 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 139 R C 1.999 178.297 176.300 -0.002 0.000 1.111 139 R CA 1.373 57.468 56.100 -0.009 0.000 0.976 139 R CB -0.333 29.956 30.300 -0.017 0.000 0.870 139 R HN 0.520 nan 8.270 nan 0.000 0.445 140 E N 0.251 120.452 120.200 0.001 0.000 2.150 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 140 E C 2.025 178.630 176.600 0.008 0.000 0.985 140 E CA 0.752 57.154 56.400 0.003 0.000 0.814 140 E CB 0.025 29.728 29.700 0.004 0.000 0.752 140 E HN 0.285 nan 8.360 nan 0.000 0.466 141 R N 0.507 121.014 120.500 0.012 0.000 2.073 141 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 141 R C 2.484 178.795 176.300 0.018 0.000 1.134 141 R CA 1.175 57.286 56.100 0.017 0.000 0.952 141 R CB -0.416 29.899 30.300 0.025 0.000 0.850 141 R HN 0.046 nan 8.270 nan 0.000 0.433 142 V N 1.143 121.068 119.914 0.017 0.000 2.287 142 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 142 V C 2.468 178.569 176.094 0.011 0.000 1.053 142 V CA 2.118 64.428 62.300 0.016 0.000 1.027 142 V CB -0.821 31.006 31.823 0.006 0.000 0.646 142 V HN 0.427 nan 8.190 nan 0.000 0.447 143 A N 0.898 123.722 122.820 0.006 0.000 1.841 143 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 143 A C 2.515 180.102 177.584 0.006 0.000 1.195 143 A CA 2.222 54.262 52.037 0.004 0.000 0.611 143 A CB -1.060 17.940 19.000 0.001 0.000 0.835 143 A HN 0.701 nan 8.150 nan 0.000 0.443 144 S N -1.059 114.645 115.700 0.007 0.000 2.488 144 S HA 0.173 4.643 4.470 -0.000 0.000 0.246 144 S C 1.538 176.143 174.600 0.009 0.000 0.992 144 S CA 1.424 59.629 58.200 0.007 0.000 0.963 144 S CB -1.016 62.188 63.200 0.007 0.000 0.754 144 S HN 2.141 nan 8.310 nan 0.000 0.519 145 G N 0.751 109.558 108.800 0.011 0.000 2.147 145 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 145 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 145 G C 0.409 175.317 174.900 0.014 0.000 1.005 145 G CA 0.412 45.520 45.100 0.013 0.000 0.713 145 G HN 0.618 nan 8.290 nan 0.000 0.515 146 Q N -0.109 119.700 119.800 0.015 0.000 2.403 146 Q HA 0.404 4.744 4.340 -0.000 0.000 0.203 146 Q C 1.603 177.615 176.000 0.019 0.000 0.932 146 Q CA 0.304 56.116 55.803 0.015 0.000 0.945 146 Q CB 0.326 29.072 28.738 0.014 0.000 1.045 146 Q HN 1.667 nan 8.270 nan 0.000 0.511 147 G N 1.100 109.915 108.800 0.025 0.000 2.916 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.533 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.533 147 G C -1.044 173.883 174.900 0.045 0.000 1.516 147 G CA -0.800 44.321 45.100 0.035 0.000 0.944 147 G HN 0.166 nan 8.290 nan 0.000 0.555 148 L N 2.189 123.454 121.223 0.070 0.000 2.471 148 L HA 0.641 4.981 4.340 -0.000 0.000 0.263 148 L C 1.223 178.147 176.870 0.089 0.000 0.985 148 L CA 1.088 55.987 54.840 0.098 0.000 0.868 148 L CB 0.895 43.041 42.059 0.146 0.000 1.203 148 L HN 2.450 nan 8.230 nan 0.000 0.429 149 G N 2.135 110.943 108.800 0.013 0.000 2.627 149 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.312 149 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.312 149 G C 0.691 175.501 174.900 -0.149 0.000 1.299 149 G CA 0.700 45.746 45.100 -0.089 0.000 0.989 149 G HN 0.834 nan 8.290 nan 0.000 0.547 150 E N 0.152 120.147 120.200 -0.342 0.000 2.445 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.189 150 E C 1.323 177.782 176.600 -0.234 0.000 1.069 150 E CA 0.562 56.795 56.400 -0.279 0.000 0.871 150 E CB 0.019 29.545 29.700 -0.289 0.000 0.991 150 E HN 0.653 nan 8.360 nan 0.000 0.481 151 Y N 0.639 120.962 120.300 0.039 0.000 2.503 151 Y HA 0.341 4.891 4.550 -0.000 0.000 0.278 151 Y C 0.459 176.378 175.900 0.031 0.000 1.111 151 Y CA -0.177 57.949 58.100 0.044 0.000 1.270 151 Y CB 0.668 39.156 38.460 0.047 0.000 1.063 151 Y HN 0.068 nan 8.280 nan 0.000 0.548 152 L N 1.258 122.569 121.223 0.147 0.000 2.751 152 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 152 L C -3.055 173.847 176.870 0.053 0.000 0.927 152 L CA -1.806 53.089 54.840 0.092 0.000 0.968 152 L CB 1.701 43.816 42.059 0.094 0.000 1.432 152 L HN -0.283 nan 8.230 nan 0.000 0.439 153 P HA 0.433 nan 4.420 nan 0.000 0.276 153 P C -2.743 174.569 177.300 0.021 0.000 1.252 153 P CA -1.400 61.712 63.100 0.020 0.000 0.802 153 P CB 0.085 31.793 31.700 0.014 0.000 1.035 154 P HA 0.104 nan 4.420 nan 0.000 0.271 154 P C 0.004 177.311 177.300 0.012 0.000 1.233 154 P CA -0.014 63.094 63.100 0.014 0.000 0.789 154 P CB 0.176 31.882 31.700 0.010 0.000 0.951 155 K N 0.987 121.394 120.400 0.011 0.000 2.511 155 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 155 K C 0.571 177.175 176.600 0.008 0.000 1.008 155 K CA 0.398 56.691 56.287 0.010 0.000 1.050 155 K CB 0.085 32.590 32.500 0.008 0.000 0.889 155 K HN 0.489 nan 8.250 nan 0.000 0.484 156 A N 3.938 126.763 122.820 0.008 0.000 3.204 156 A HA 0.303 4.623 4.320 -0.000 0.000 0.197 156 A C 0.355 177.942 177.584 0.006 0.000 1.915 156 A CA 0.140 52.181 52.037 0.007 0.000 0.878 156 A CB 0.191 19.195 19.000 0.007 0.000 1.868 156 A HN 0.739 nan 8.150 nan 0.000 0.685 157 K N 0.000 120.403 120.400 0.005 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.290 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.004 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543