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 3q7h_1_B DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEQT SRGERAYDIY SRLLKDRVIF LVGQVEDHXA NLAIAQXLFL DATA SEQUENCE ESENPNKDIN LYINSPGGAV TSAXAIYDTX QFVKPDVRTL CIGQAASAGA DATA SEQUENCE LLLAGGAKGK RHCLPHSSVX IHQVLGGYQG QGTDIQIHAK QTQRVSDQLN DATA SEQUENCE QILAKHTGKD IERVEKDTNR DYFLTPEEAV EYGLIDSIFK ERP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 4 L N 0.943 122.162 121.223 -0.006 0.000 2.466 4 L HA 0.620 4.960 4.340 -0.001 0.000 0.257 4 L C 0.368 177.226 176.870 -0.020 0.000 1.189 4 L CA -0.395 54.441 54.840 -0.006 0.000 0.813 4 L CB 1.384 43.439 42.059 -0.006 0.000 1.118 4 L HN 0.696 nan 8.230 nan 0.000 0.471 5 V N 4.342 124.245 119.914 -0.018 0.000 2.389 5 V HA 0.293 4.412 4.120 -0.001 0.000 0.264 5 V C -1.440 174.620 176.094 -0.057 0.000 1.049 5 V CA -1.408 60.865 62.300 -0.044 0.000 0.932 5 V CB 0.533 32.349 31.823 -0.012 0.000 1.011 5 V HN 0.706 nan 8.190 nan 0.000 0.475 9 V N 3.727 123.684 119.914 0.071 0.000 2.347 9 V HA 0.459 4.579 4.120 -0.001 0.000 0.280 9 V C 0.090 176.228 176.094 0.074 0.000 1.021 9 V CA -0.552 61.791 62.300 0.071 0.000 0.847 9 V CB 1.647 33.490 31.823 0.034 0.000 0.990 9 V HN 0.908 nan 8.190 nan 0.000 0.444 10 E N 3.528 123.793 120.200 0.109 0.000 2.089 10 E HA 0.497 4.847 4.350 -0.001 0.000 0.284 10 E C 0.405 177.040 176.600 0.059 0.000 1.023 10 E CA -0.005 56.447 56.400 0.087 0.000 0.819 10 E CB 1.067 30.841 29.700 0.122 0.000 1.076 10 E HN 0.837 nan 8.360 nan 0.000 0.396 11 Q N 2.136 121.959 119.800 0.038 0.000 2.352 11 Q HA 0.382 4.721 4.340 -0.001 0.000 0.260 11 Q C -0.005 176.011 176.000 0.027 0.000 0.976 11 Q CA -0.135 55.684 55.803 0.026 0.000 0.881 11 Q CB 1.552 30.302 28.738 0.019 0.000 1.235 11 Q HN 0.464 nan 8.270 nan 0.000 0.419 12 T N -0.321 114.246 114.554 0.022 0.000 2.900 12 T HA 0.599 4.948 4.350 -0.001 0.000 0.303 12 T C 1.459 176.168 174.700 0.015 0.000 1.142 12 T CA 0.489 62.602 62.100 0.021 0.000 1.007 12 T CB 1.131 70.015 68.868 0.028 0.000 1.156 12 T HN 1.135 nan 8.240 nan 0.000 0.490 13 S N 2.002 117.710 115.700 0.013 0.000 2.402 13 S HA -0.134 4.336 4.470 -0.001 0.000 0.233 13 S C 1.922 176.527 174.600 0.009 0.000 1.030 13 S CA 1.879 60.085 58.200 0.010 0.000 1.003 13 S CB -0.507 62.698 63.200 0.009 0.000 0.813 13 S HN 0.708 nan 8.310 nan 0.000 0.477 14 R N 0.231 120.738 120.500 0.011 0.000 2.092 14 R HA 0.165 4.505 4.340 -0.001 0.000 0.231 14 R C 1.265 177.569 176.300 0.007 0.000 1.119 14 R CA 1.224 57.330 56.100 0.010 0.000 0.970 14 R CB -0.158 30.150 30.300 0.013 0.000 0.864 14 R HN 0.565 nan 8.270 nan 0.000 0.440 15 G N -0.640 108.165 108.800 0.008 0.000 2.566 15 G HA2 0.027 3.987 3.960 -0.001 0.000 0.138 15 G HA3 0.027 3.987 3.960 -0.001 0.000 0.138 15 G C -1.686 173.218 174.900 0.007 0.000 1.133 15 G CA -0.147 44.956 45.100 0.004 0.000 1.037 15 G HN 0.316 nan 8.290 nan 0.000 0.491 16 E N -1.368 118.834 120.200 0.002 0.000 2.352 16 E HA 0.738 5.087 4.350 -0.001 0.000 0.280 16 E C -0.606 175.987 176.600 -0.010 0.000 0.930 16 E CA -0.680 55.723 56.400 0.006 0.000 0.765 16 E CB 1.679 31.383 29.700 0.008 0.000 1.219 16 E HN 1.046 nan 8.360 nan 0.000 0.434 17 R N 0.957 121.454 120.500 -0.005 0.000 2.778 17 R HA 0.885 5.224 4.340 -0.001 0.000 0.277 17 R C -0.844 175.410 176.300 -0.077 0.000 0.977 17 R CA -0.373 55.685 56.100 -0.070 0.000 0.950 17 R CB 1.777 32.025 30.300 -0.086 0.000 1.165 17 R HN 0.846 nan 8.270 nan 0.000 0.474 18 A N 1.323 124.031 122.820 -0.187 0.000 2.330 18 A HA 0.795 5.114 4.320 -0.001 0.000 0.313 18 A C -1.518 175.926 177.584 -0.234 0.000 1.124 18 A CA -0.544 51.422 52.037 -0.119 0.000 0.774 18 A CB 0.795 19.754 19.000 -0.069 0.000 1.198 18 A HN 0.748 nan 8.150 nan 0.000 0.465 19 Y N 0.941 121.235 120.300 -0.009 0.000 2.462 19 Y HA 0.415 4.964 4.550 -0.001 0.000 0.346 19 Y C 0.348 176.237 175.900 -0.019 0.000 0.976 19 Y CA -0.792 57.303 58.100 -0.009 0.000 1.044 19 Y CB 1.827 40.286 38.460 -0.002 0.000 1.230 19 Y HN 0.924 nan 8.280 nan 0.000 0.455 20 D N 0.666 121.149 120.400 0.138 0.000 2.371 20 D HA 0.025 4.664 4.640 -0.001 0.000 0.242 20 D C 0.946 177.266 176.300 0.033 0.000 1.218 20 D CA -0.296 53.740 54.000 0.060 0.000 0.945 20 D CB 0.968 41.800 40.800 0.055 0.000 1.137 20 D HN 0.469 nan 8.370 nan 0.000 0.464 21 I N 0.226 120.731 120.570 -0.108 0.000 2.286 21 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 21 I C 1.385 177.392 176.117 -0.184 0.000 1.115 21 I CA 1.393 62.571 61.300 -0.203 0.000 1.392 21 I CB -0.404 37.377 38.000 -0.365 0.000 1.065 21 I HN 0.464 nan 8.210 nan 0.000 0.418 22 Y N 0.465 120.727 120.300 -0.063 0.000 2.224 22 Y HA -0.160 4.390 4.550 -0.001 0.000 0.289 22 Y C 2.821 178.734 175.900 0.021 0.000 1.146 22 Y CA 1.443 59.513 58.100 -0.049 0.000 1.182 22 Y CB -1.217 37.212 38.460 -0.053 0.000 0.983 22 Y HN 0.162 nan 8.280 nan 0.000 0.524 23 S N -0.381 115.439 115.700 0.199 0.000 2.406 23 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 23 S C 2.029 176.682 174.600 0.088 0.000 1.020 23 S CA 1.144 59.455 58.200 0.184 0.000 0.965 23 S CB -0.192 63.162 63.200 0.256 0.000 0.798 23 S HN 0.279 nan 8.310 nan 0.000 0.488 24 R N 1.993 122.481 120.500 -0.020 0.000 2.075 24 R HA 0.126 4.465 4.340 -0.001 0.000 0.232 24 R C 1.852 178.075 176.300 -0.128 0.000 1.126 24 R CA 1.347 57.288 56.100 -0.265 0.000 0.963 24 R CB -0.966 29.203 30.300 -0.219 0.000 0.858 24 R HN 0.403 nan 8.270 nan 0.000 0.435 25 L N 0.134 121.354 121.223 -0.006 0.000 2.291 25 L HA -0.070 4.270 4.340 -0.001 0.000 0.214 25 L C 2.016 178.926 176.870 0.066 0.000 1.120 25 L CA 0.250 55.121 54.840 0.053 0.000 0.799 25 L CB -0.447 41.711 42.059 0.165 0.000 0.925 25 L HN 0.197 nan 8.230 nan 0.000 0.446 26 L N 0.436 121.720 121.223 0.101 0.000 2.079 26 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 26 L C 2.479 179.418 176.870 0.114 0.000 1.081 26 L CA 1.757 56.678 54.840 0.135 0.000 0.752 26 L CB -0.597 41.575 42.059 0.189 0.000 0.896 26 L HN 0.125 nan 8.230 nan 0.000 0.433 27 K N -0.776 119.657 120.400 0.054 0.000 2.218 27 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 27 K C 0.550 177.149 176.600 -0.002 0.000 1.046 27 K CA 1.561 57.860 56.287 0.020 0.000 0.933 27 K CB 0.007 32.443 32.500 -0.106 0.000 0.728 27 K HN 0.367 nan 8.250 nan 0.000 0.454 28 D N 0.004 120.397 120.400 -0.011 0.000 2.388 28 D HA 0.077 4.716 4.640 -0.001 0.000 0.221 28 D C -0.419 175.864 176.300 -0.028 0.000 1.133 28 D CA 0.065 54.052 54.000 -0.022 0.000 0.831 28 D CB 0.381 41.166 40.800 -0.024 0.000 0.962 28 D HN 0.118 nan 8.370 nan 0.000 0.502 29 R N -0.903 119.589 120.500 -0.013 0.000 3.770 29 R HA -0.128 4.211 4.340 -0.001 0.000 0.305 29 R C -0.595 175.667 176.300 -0.063 0.000 1.184 29 R CA 0.183 56.267 56.100 -0.025 0.000 0.823 29 R CB -2.308 27.969 30.300 -0.039 0.000 1.285 29 R HN 0.044 nan 8.270 nan 0.000 0.499 30 V N 1.933 121.798 119.914 -0.082 0.000 2.394 30 V HA 0.493 4.612 4.120 -0.001 0.000 0.282 30 V C 0.605 176.657 176.094 -0.070 0.000 1.031 30 V CA -0.386 61.785 62.300 -0.215 0.000 0.881 30 V CB 1.834 33.462 31.823 -0.326 0.000 0.982 30 V HN 0.141 nan 8.190 nan 0.000 0.451 31 I N 4.578 125.074 120.570 -0.124 0.000 2.509 31 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 31 I C -0.897 175.196 176.117 -0.041 0.000 1.020 31 I CA -0.377 60.929 61.300 0.010 0.000 1.088 31 I CB 2.038 40.044 38.000 0.011 0.000 1.267 31 I HN 0.413 nan 8.210 nan 0.000 0.430 32 F N 5.932 125.841 119.950 -0.068 0.000 2.410 32 F HA 0.405 4.932 4.527 -0.000 0.000 0.349 32 F C -0.127 175.633 175.800 -0.066 0.000 1.117 32 F CA -0.567 57.407 58.000 -0.043 0.000 1.104 32 F CB 1.457 40.385 39.000 -0.120 0.000 1.122 32 F HN 0.248 nan 8.300 nan 0.000 0.483 33 L N 6.824 128.108 121.223 0.101 0.000 2.356 33 L HA 0.609 4.948 4.340 -0.001 0.000 0.264 33 L C -0.811 176.117 176.870 0.097 0.000 1.029 33 L CA -0.400 54.483 54.840 0.071 0.000 0.897 33 L CB 0.602 42.686 42.059 0.043 0.000 1.256 33 L HN 0.413 nan 8.230 nan 0.000 0.444 34 V N 1.855 121.827 119.914 0.098 0.000 3.102 34 V HA 1.083 5.202 4.120 -0.001 0.000 0.312 34 V C 0.337 176.478 176.094 0.079 0.000 1.135 34 V CA 0.011 62.380 62.300 0.115 0.000 1.022 34 V CB 1.106 33.037 31.823 0.179 0.000 1.056 34 V HN 1.048 nan 8.190 nan 0.000 0.436 35 G N 1.284 110.132 108.800 0.079 0.000 2.693 35 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.226 35 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.226 35 G C -0.484 174.449 174.900 0.055 0.000 1.354 35 G CA -0.021 45.116 45.100 0.063 0.000 0.873 35 G HN 1.213 nan 8.290 nan 0.000 0.562 36 Q N -0.490 119.339 119.800 0.048 0.000 2.274 36 Q HA 0.294 4.633 4.340 -0.001 0.000 0.280 36 Q C 0.747 176.775 176.000 0.046 0.000 1.047 36 Q CA -0.067 55.763 55.803 0.045 0.000 0.907 36 Q CB 1.174 29.936 28.738 0.041 0.000 1.171 36 Q HN 0.621 nan 8.270 nan 0.000 0.381 37 V N 4.517 124.456 119.914 0.041 0.000 2.421 37 V HA -0.047 4.072 4.120 -0.001 0.000 0.271 37 V C 0.368 176.489 176.094 0.044 0.000 1.031 37 V CA 0.350 62.674 62.300 0.041 0.000 1.032 37 V CB -0.128 31.713 31.823 0.031 0.000 1.009 37 V HN 0.756 nan 8.190 nan 0.000 0.477 38 E N 2.491 122.722 120.200 0.053 0.000 2.459 38 E HA 0.446 4.795 4.350 -0.001 0.000 0.275 38 E C 0.047 176.688 176.600 0.067 0.000 0.987 38 E CA -0.807 55.627 56.400 0.057 0.000 0.828 38 E CB 0.557 30.292 29.700 0.057 0.000 1.428 38 E HN 0.123 nan 8.360 nan 0.000 0.457 39 D N -0.478 119.963 120.400 0.069 0.000 2.149 39 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 39 D C 0.425 176.767 176.300 0.071 0.000 0.990 39 D CA 1.308 55.344 54.000 0.061 0.000 0.839 39 D CB -0.286 40.547 40.800 0.056 0.000 0.948 39 D HN 0.451 nan 8.370 nan 0.000 0.460 43 N N 0.956 119.633 118.700 -0.037 0.000 2.120 43 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 43 N C 1.721 177.193 175.510 -0.064 0.000 1.024 43 N CA 1.671 54.688 53.050 -0.055 0.000 0.852 43 N CB -0.435 38.002 38.487 -0.083 0.000 1.003 43 N HN 0.572 nan 8.380 nan 0.000 0.424 44 L N 0.773 121.936 121.223 -0.099 0.000 2.083 44 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 44 L C 2.419 179.277 176.870 -0.021 0.000 1.083 44 L CA 1.115 55.910 54.840 -0.074 0.000 0.752 44 L CB -0.439 41.570 42.059 -0.084 0.000 0.899 44 L HN 0.130 nan 8.230 nan 0.000 0.433 45 A N 0.062 122.877 122.820 -0.009 0.000 1.930 45 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 45 A C 2.185 179.786 177.584 0.029 0.000 1.175 45 A CA 1.271 53.317 52.037 0.014 0.000 0.627 45 A CB -0.523 18.488 19.000 0.017 0.000 0.815 45 A HN 0.341 nan 8.150 nan 0.000 0.443 46 I N -0.266 120.318 120.570 0.023 0.000 2.202 46 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 46 I C 2.991 179.142 176.117 0.056 0.000 1.091 46 I CA 0.964 62.287 61.300 0.039 0.000 1.368 46 I CB -0.351 37.666 38.000 0.028 0.000 1.058 46 I HN 0.352 nan 8.210 nan 0.000 0.410 47 A N 0.091 122.935 122.820 0.040 0.000 1.892 47 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 47 A C 1.590 179.238 177.584 0.106 0.000 1.188 47 A CA 1.224 53.295 52.037 0.057 0.000 0.631 47 A CB -0.667 18.343 19.000 0.016 0.000 0.822 47 A HN 0.440 nan 8.150 nan 0.000 0.447 51 F N 2.285 122.246 119.950 0.020 0.000 2.069 51 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 51 F C 2.039 177.845 175.800 0.011 0.000 1.113 51 F CA 2.183 60.193 58.000 0.017 0.000 1.214 51 F CB -0.256 38.758 39.000 0.022 0.000 0.978 51 F HN -0.071 nan 8.300 nan 0.000 0.474 52 L N 0.171 121.228 121.223 -0.277 0.000 2.127 52 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 52 L C 2.573 179.286 176.870 -0.262 0.000 1.089 52 L CA 1.938 56.559 54.840 -0.364 0.000 0.757 52 L CB -0.900 41.086 42.059 -0.122 0.000 0.899 52 L HN 0.354 nan 8.230 nan 0.000 0.434 53 E N -0.157 119.949 120.200 -0.155 0.000 2.072 53 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 53 E C 2.343 178.860 176.600 -0.138 0.000 0.985 53 E CA 1.349 57.673 56.400 -0.125 0.000 0.801 53 E CB 0.055 29.699 29.700 -0.093 0.000 0.750 53 E HN 0.325 nan 8.360 nan 0.000 0.452 54 S N 0.356 115.973 115.700 -0.137 0.000 2.365 54 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 54 S C 1.846 176.347 174.600 -0.165 0.000 1.039 54 S CA 1.522 59.653 58.200 -0.115 0.000 1.033 54 S CB -0.294 62.876 63.200 -0.051 0.000 0.887 54 S HN 0.288 nan 8.310 nan 0.000 0.447 55 E N 1.179 121.196 120.200 -0.306 0.000 2.051 55 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 55 E C 0.694 177.192 176.600 -0.169 0.000 0.991 55 E CA 0.764 56.998 56.400 -0.277 0.000 0.799 55 E CB -0.256 29.174 29.700 -0.451 0.000 0.748 55 E HN 0.525 nan 8.360 nan 0.000 0.449 56 N N -0.814 117.787 118.700 -0.164 0.000 2.655 56 N HA 0.072 4.812 4.740 -0.001 0.000 0.277 56 N C -2.553 172.895 175.510 -0.102 0.000 1.177 56 N CA -1.223 51.761 53.050 -0.110 0.000 0.882 56 N CB 1.780 40.211 38.487 -0.093 0.000 1.481 56 N HN -0.251 nan 8.380 nan 0.000 0.547 57 P HA 0.092 nan 4.420 nan 0.000 0.241 57 P C 0.125 177.380 177.300 -0.075 0.000 1.191 57 P CA 0.593 63.639 63.100 -0.089 0.000 0.771 57 P CB 0.593 32.241 31.700 -0.086 0.000 0.929 58 N N -0.379 118.284 118.700 -0.063 0.000 2.294 58 N HA 0.066 4.805 4.740 -0.001 0.000 0.186 58 N C 0.526 176.011 175.510 -0.041 0.000 1.107 58 N CA 0.177 53.198 53.050 -0.049 0.000 0.884 58 N CB 0.596 39.059 38.487 -0.040 0.000 1.030 58 N HN 0.260 nan 8.380 nan 0.000 0.482 59 K N 1.639 122.012 120.400 -0.046 0.000 2.174 59 K HA 0.145 4.464 4.320 -0.001 0.000 0.275 59 K C -0.602 175.978 176.600 -0.033 0.000 1.015 59 K CA -0.596 55.669 56.287 -0.036 0.000 0.933 59 K CB 0.908 33.383 32.500 -0.041 0.000 1.025 59 K HN -0.077 nan 8.250 nan 0.000 0.463 60 D N 1.784 122.174 120.400 -0.017 0.000 2.478 60 D HA -0.011 4.629 4.640 -0.001 0.000 0.234 60 D C 0.051 176.342 176.300 -0.015 0.000 1.154 60 D CA 0.525 54.522 54.000 -0.006 0.000 0.874 60 D CB 0.454 41.265 40.800 0.018 0.000 1.198 60 D HN 0.257 nan 8.370 nan 0.000 0.455 61 I N 2.365 122.928 120.570 -0.013 0.000 2.392 61 I HA 0.153 4.322 4.170 -0.001 0.000 0.295 61 I C 0.215 176.330 176.117 -0.003 0.000 0.985 61 I CA -0.671 60.618 61.300 -0.018 0.000 1.221 61 I CB 0.916 38.905 38.000 -0.019 0.000 1.366 61 I HN 0.074 nan 8.210 nan 0.000 0.467 62 N N 6.724 125.407 118.700 -0.030 0.000 2.424 62 N HA 0.323 5.063 4.740 -0.001 0.000 0.271 62 N C -1.148 174.319 175.510 -0.071 0.000 0.985 62 N CA -0.572 52.469 53.050 -0.016 0.000 0.921 62 N CB 2.556 41.009 38.487 -0.057 0.000 1.149 62 N HN 0.287 nan 8.380 nan 0.000 0.492 63 L N 4.436 125.689 121.223 0.050 0.000 2.277 63 L HA 0.366 4.706 4.340 -0.001 0.000 0.284 63 L C -1.304 175.674 176.870 0.179 0.000 1.028 63 L CA -0.595 54.267 54.840 0.037 0.000 0.835 63 L CB -0.072 42.006 42.059 0.031 0.000 1.215 63 L HN 0.331 nan 8.230 nan 0.000 0.425 64 Y N 5.843 125.987 120.300 -0.259 0.000 2.327 64 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 64 Y C 0.249 176.008 175.900 -0.236 0.000 1.035 64 Y CA -1.102 56.794 58.100 -0.340 0.000 1.165 64 Y CB 0.831 38.837 38.460 -0.757 0.000 1.181 64 Y HN 0.397 nan 8.280 nan 0.000 0.494 65 I N 4.018 124.593 120.570 0.010 0.000 2.389 65 I HA 0.265 4.434 4.170 -0.001 0.000 0.288 65 I C -0.222 175.920 176.117 0.043 0.000 0.999 65 I CA -0.602 60.714 61.300 0.026 0.000 1.129 65 I CB 1.447 39.456 38.000 0.015 0.000 1.288 65 I HN 0.458 nan 8.210 nan 0.000 0.444 66 N N 4.246 122.996 118.700 0.083 0.000 2.707 66 N HA 0.216 4.955 4.740 -0.001 0.000 0.249 66 N C -1.539 174.023 175.510 0.086 0.000 1.299 66 N CA -0.150 52.956 53.050 0.093 0.000 0.769 66 N CB 1.285 39.856 38.487 0.141 0.000 1.236 66 N HN 0.506 nan 8.380 nan 0.000 0.524 67 S N 2.888 118.625 115.700 0.061 0.000 2.707 67 S HA 0.558 5.027 4.470 -0.001 0.000 0.303 67 S C -2.327 172.300 174.600 0.046 0.000 1.132 67 S CA -1.218 57.014 58.200 0.053 0.000 1.046 67 S CB 1.472 64.696 63.200 0.041 0.000 1.004 67 S HN 0.330 nan 8.310 nan 0.000 0.483 68 P HA 0.340 nan 4.420 nan 0.000 0.261 68 P C 0.600 177.934 177.300 0.055 0.000 1.268 68 P CA 0.281 63.417 63.100 0.059 0.000 0.833 68 P CB 0.267 32.006 31.700 0.066 0.000 1.231 69 G N -1.997 106.831 108.800 0.046 0.000 2.340 69 G HA2 0.515 4.474 3.960 -0.001 0.000 0.299 69 G HA3 0.515 4.474 3.960 -0.001 0.000 0.299 69 G C -0.939 173.987 174.900 0.044 0.000 1.291 69 G CA 0.043 45.174 45.100 0.051 0.000 0.841 69 G HN 0.308 nan 8.290 nan 0.000 0.500 70 G N -1.944 106.888 108.800 0.054 0.000 2.381 70 G HA2 0.556 4.515 3.960 -0.001 0.000 0.672 70 G HA3 0.556 4.515 3.960 -0.001 0.000 0.672 70 G C -0.188 174.741 174.900 0.049 0.000 1.324 70 G CA 0.474 45.602 45.100 0.047 0.000 0.975 70 G HN 2.262 nan 8.290 nan 0.000 0.593 71 A N -0.547 122.300 122.820 0.044 0.000 2.331 71 A HA 0.683 5.002 4.320 -0.001 0.000 0.283 71 A C 1.533 179.135 177.584 0.030 0.000 1.142 71 A CA 0.424 52.488 52.037 0.045 0.000 0.812 71 A CB 1.287 20.313 19.000 0.043 0.000 1.074 71 A HN 1.736 nan 8.150 nan 0.000 0.497 72 V N 2.577 122.506 119.914 0.025 0.000 2.490 72 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 72 V C 2.784 178.882 176.094 0.007 0.000 1.061 72 V CA 2.732 65.032 62.300 0.001 0.000 1.064 72 V CB -1.167 30.648 31.823 -0.013 0.000 0.670 72 V HN 1.101 nan 8.190 nan 0.000 0.461 73 T N -2.431 112.135 114.554 0.020 0.000 2.788 73 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 73 T C 1.930 176.647 174.700 0.027 0.000 1.044 73 T CA 1.755 63.869 62.100 0.023 0.000 1.139 73 T CB -0.480 68.407 68.868 0.031 0.000 0.867 73 T HN 0.450 nan 8.240 nan 0.000 0.454 74 S N 1.878 117.596 115.700 0.030 0.000 2.402 74 S HA 0.369 4.838 4.470 -0.001 0.000 0.229 74 S C 1.570 176.191 174.600 0.035 0.000 1.021 74 S CA 0.400 58.620 58.200 0.033 0.000 0.974 74 S CB -0.558 62.664 63.200 0.037 0.000 0.800 74 S HN 0.894 nan 8.310 nan 0.000 0.484 78 I N -0.354 120.259 120.570 0.071 0.000 2.252 78 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 78 I C 2.358 178.521 176.117 0.076 0.000 1.102 78 I CA 2.091 63.429 61.300 0.063 0.000 1.385 78 I CB -0.425 37.608 38.000 0.056 0.000 1.064 78 I HN 0.581 nan 8.210 nan 0.000 0.414 79 Y N 2.192 122.493 120.300 0.002 0.000 2.114 79 Y HA -0.354 4.195 4.550 -0.001 0.000 0.282 79 Y C 2.167 178.085 175.900 0.030 0.000 1.165 79 Y CA 2.030 60.130 58.100 -0.000 0.000 1.148 79 Y CB -0.303 38.149 38.460 -0.013 0.000 0.972 79 Y HN 0.168 nan 8.280 nan 0.000 0.504 80 D N -0.318 120.144 120.400 0.103 0.000 2.117 80 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 80 D C 1.055 177.356 176.300 0.001 0.000 0.987 80 D CA 1.400 55.419 54.000 0.031 0.000 0.829 80 D CB -0.571 40.278 40.800 0.083 0.000 0.961 80 D HN 0.301 nan 8.370 nan 0.000 0.460 84 F N 3.912 123.811 119.950 -0.085 0.000 2.163 84 F HA 0.068 4.594 4.527 -0.001 0.000 0.297 84 F C 1.148 176.926 175.800 -0.038 0.000 1.094 84 F CA 0.806 58.778 58.000 -0.047 0.000 1.290 84 F CB 0.274 39.255 39.000 -0.033 0.000 1.017 84 F HN -0.125 nan 8.300 nan 0.000 0.483 85 V N 0.164 119.987 119.914 -0.152 0.000 2.811 85 V HA 0.087 4.206 4.120 -0.001 0.000 0.302 85 V C 1.478 177.448 176.094 -0.207 0.000 1.063 85 V CA -0.625 61.523 62.300 -0.252 0.000 1.088 85 V CB 1.018 32.785 31.823 -0.092 0.000 0.982 85 V HN 0.395 nan 8.190 nan 0.000 0.485 86 K N 2.603 122.875 120.400 -0.213 0.000 2.026 86 K HA 0.043 4.362 4.320 -0.001 0.000 0.208 86 K C -1.273 175.269 176.600 -0.097 0.000 1.048 86 K CA 0.803 57.000 56.287 -0.150 0.000 0.929 86 K CB -1.118 31.299 32.500 -0.139 0.000 0.713 86 K HN 0.736 nan 8.250 nan 0.000 0.439 87 P HA -0.029 nan 4.420 nan 0.000 0.267 87 P C -1.004 176.270 177.300 -0.044 0.000 1.200 87 P CA 0.170 63.235 63.100 -0.059 0.000 0.772 87 P CB 0.383 32.048 31.700 -0.058 0.000 0.855 88 D N 0.903 121.287 120.400 -0.027 0.000 2.455 88 D HA 0.085 4.724 4.640 -0.001 0.000 0.241 88 D C -0.353 175.944 176.300 -0.005 0.000 1.138 88 D CA 0.375 54.368 54.000 -0.011 0.000 0.877 88 D CB 0.331 41.133 40.800 0.004 0.000 1.187 88 D HN -0.066 nan 8.370 nan 0.000 0.451 89 V N 4.097 124.009 119.914 -0.004 0.000 2.328 89 V HA 0.245 4.364 4.120 -0.001 0.000 0.278 89 V C 0.608 176.717 176.094 0.025 0.000 1.021 89 V CA -0.771 61.531 62.300 0.004 0.000 0.838 89 V CB 1.035 32.851 31.823 -0.012 0.000 0.999 89 V HN 0.357 nan 8.190 nan 0.000 0.447 90 R N 3.500 124.034 120.500 0.057 0.000 2.389 90 R HA 0.463 4.802 4.340 -0.001 0.000 0.295 90 R C -0.019 176.349 176.300 0.113 0.000 1.075 90 R CA -0.084 56.078 56.100 0.103 0.000 1.005 90 R CB 0.873 31.273 30.300 0.166 0.000 0.987 90 R HN 0.830 nan 8.270 nan 0.000 0.452 91 T N 2.660 117.267 114.554 0.089 0.000 2.807 91 T HA 0.464 4.814 4.350 -0.001 0.000 0.279 91 T C -0.787 173.965 174.700 0.087 0.000 0.993 91 T CA -0.963 61.182 62.100 0.075 0.000 0.970 91 T CB 1.526 70.399 68.868 0.008 0.000 0.950 91 T HN 0.371 nan 8.240 nan 0.000 0.441 92 L N 3.152 124.420 121.223 0.075 0.000 2.356 92 L HA 0.656 4.995 4.340 -0.001 0.000 0.277 92 L C -0.463 176.355 176.870 -0.087 0.000 0.996 92 L CA -0.876 53.947 54.840 -0.029 0.000 0.822 92 L CB 1.513 43.461 42.059 -0.184 0.000 1.256 92 L HN 1.072 nan 8.230 nan 0.000 0.413 93 C N 6.676 125.935 119.300 -0.068 0.000 2.227 93 C HA 0.338 4.797 4.460 -0.001 0.000 0.333 93 C C 1.912 176.866 174.990 -0.060 0.000 1.145 93 C CA -0.650 58.338 59.018 -0.051 0.000 1.643 93 C CB -1.636 26.084 27.740 -0.034 0.000 2.185 93 C HN 0.893 nan 8.230 nan 0.000 0.497 94 I N 3.860 124.390 120.570 -0.067 0.000 2.252 94 I HA 0.213 4.382 4.170 -0.001 0.000 0.245 94 I C 1.527 177.659 176.117 0.024 0.000 1.102 94 I CA 2.053 63.330 61.300 -0.038 0.000 1.385 94 I CB -0.495 37.490 38.000 -0.024 0.000 1.064 94 I HN 0.657 nan 8.210 nan 0.000 0.414 95 G N 0.011 108.836 108.800 0.041 0.000 2.553 95 G HA2 0.313 4.272 3.960 -0.001 0.000 0.190 95 G HA3 0.313 4.272 3.960 -0.001 0.000 0.190 95 G C -0.020 174.913 174.900 0.054 0.000 1.217 95 G CA -0.177 44.958 45.100 0.057 0.000 0.654 95 G HN 0.354 nan 8.290 nan 0.000 0.727 96 Q N 0.077 119.911 119.800 0.056 0.000 2.353 96 Q HA 0.714 5.054 4.340 -0.001 0.000 0.268 96 Q C -1.109 174.912 176.000 0.035 0.000 1.045 96 Q CA -0.631 55.205 55.803 0.055 0.000 0.811 96 Q CB 2.658 31.437 28.738 0.068 0.000 1.305 96 Q HN 0.428 nan 8.270 nan 0.000 0.447 97 A N 1.546 124.377 122.820 0.019 0.000 2.545 97 A HA 0.755 5.074 4.320 -0.001 0.000 0.300 97 A C -0.500 177.062 177.584 -0.036 0.000 1.252 97 A CA -0.430 51.602 52.037 -0.008 0.000 0.753 97 A CB 0.525 19.511 19.000 -0.023 0.000 1.144 97 A HN 0.775 nan 8.150 nan 0.000 0.457 98 A N 1.297 124.095 122.820 -0.037 0.000 2.260 98 A HA 0.597 4.917 4.320 -0.001 0.000 0.278 98 A C 1.807 179.294 177.584 -0.163 0.000 1.269 98 A CA 0.550 52.533 52.037 -0.090 0.000 0.824 98 A CB -0.265 18.716 19.000 -0.032 0.000 1.238 98 A HN 1.196 nan 8.150 nan 0.000 0.507 99 S N -1.080 114.435 115.700 -0.309 0.000 2.380 99 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 99 S C 2.120 176.582 174.600 -0.229 0.000 1.050 99 S CA 2.524 60.468 58.200 -0.427 0.000 1.100 99 S CB -0.760 61.839 63.200 -1.002 0.000 0.984 99 S HN 1.186 nan 8.310 nan 0.000 0.434 100 A N 0.663 123.392 122.820 -0.152 0.000 1.877 100 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 100 A C 2.395 179.946 177.584 -0.055 0.000 1.186 100 A CA 2.007 53.998 52.037 -0.077 0.000 0.620 100 A CB -1.648 17.334 19.000 -0.029 0.000 0.822 100 A HN 0.653 nan 8.150 nan 0.000 0.443 101 G N -0.623 108.149 108.800 -0.046 0.000 2.422 101 G HA2 0.005 3.964 3.960 -0.001 0.000 0.218 101 G HA3 0.005 3.964 3.960 -0.001 0.000 0.218 101 G C 1.732 176.607 174.900 -0.042 0.000 1.146 101 G CA 1.466 46.550 45.100 -0.027 0.000 0.769 101 G HN 0.836 nan 8.290 nan 0.000 0.547 102 A N 0.507 123.283 122.820 -0.073 0.000 1.940 102 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 102 A C 2.352 179.892 177.584 -0.073 0.000 1.176 102 A CA 1.761 53.750 52.037 -0.081 0.000 0.631 102 A CB -0.411 18.518 19.000 -0.119 0.000 0.814 102 A HN 0.512 nan 8.150 nan 0.000 0.446 103 L N -0.182 120.992 121.223 -0.081 0.000 2.017 103 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 103 L C 2.248 179.099 176.870 -0.031 0.000 1.073 103 L CA 1.829 56.620 54.840 -0.081 0.000 0.745 103 L CB -0.451 41.547 42.059 -0.101 0.000 0.894 103 L HN 0.404 nan 8.230 nan 0.000 0.432 104 L N -1.227 119.997 121.223 0.002 0.000 2.093 104 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 104 L C 2.519 179.383 176.870 -0.008 0.000 1.085 104 L CA 0.909 55.769 54.840 0.033 0.000 0.755 104 L CB -0.868 41.210 42.059 0.032 0.000 0.904 104 L HN 0.362 nan 8.230 nan 0.000 0.435 105 L N 0.774 121.981 121.223 -0.026 0.000 2.012 105 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 105 L C 2.588 179.423 176.870 -0.058 0.000 1.073 105 L CA 2.171 56.988 54.840 -0.038 0.000 0.748 105 L CB -0.691 41.343 42.059 -0.042 0.000 0.891 105 L HN 0.147 nan 8.230 nan 0.000 0.431 106 A N -0.903 121.878 122.820 -0.065 0.000 2.066 106 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 106 A C 2.107 179.577 177.584 -0.189 0.000 1.157 106 A CA 0.992 52.988 52.037 -0.069 0.000 0.670 106 A CB -1.248 17.734 19.000 -0.029 0.000 0.804 106 A HN 0.540 nan 8.150 nan 0.000 0.453 107 G N -0.231 108.431 108.800 -0.229 0.000 3.026 107 G HA2 0.375 4.335 3.960 -0.001 0.000 0.208 107 G HA3 0.375 4.335 3.960 -0.001 0.000 0.208 107 G C 0.751 175.530 174.900 -0.201 0.000 1.169 107 G CA 0.449 45.306 45.100 -0.405 0.000 0.788 107 G HN 0.682 nan 8.290 nan 0.000 0.533 108 G N -0.261 108.482 108.800 -0.095 0.000 2.634 108 G HA2 0.498 4.457 3.960 -0.001 0.000 0.255 108 G HA3 0.498 4.457 3.960 -0.001 0.000 0.255 108 G C 0.431 175.341 174.900 0.016 0.000 1.205 108 G CA 0.146 45.224 45.100 -0.036 0.000 0.884 108 G HN 0.507 nan 8.290 nan 0.000 0.549 109 A N 0.446 123.277 122.820 0.018 0.000 2.498 109 A HA 0.338 4.657 4.320 -0.001 0.000 0.239 109 A C 0.772 178.377 177.584 0.034 0.000 1.068 109 A CA -0.123 51.937 52.037 0.037 0.000 0.766 109 A CB 0.114 19.128 19.000 0.023 0.000 1.003 109 A HN 0.651 nan 8.150 nan 0.000 0.497 110 K N 0.898 121.326 120.400 0.046 0.000 2.504 110 K HA 0.212 4.532 4.320 -0.001 0.000 0.278 110 K C 1.262 177.868 176.600 0.010 0.000 1.025 110 K CA 1.211 57.516 56.287 0.030 0.000 1.093 110 K CB -0.036 32.478 32.500 0.023 0.000 0.873 110 K HN 1.480 nan 8.250 nan 0.000 0.483 111 G N 2.830 111.621 108.800 -0.015 0.000 2.184 111 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.264 111 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.264 111 G C 0.252 175.131 174.900 -0.036 0.000 0.975 111 G CA 0.385 45.477 45.100 -0.014 0.000 0.642 111 G HN 0.630 nan 8.290 nan 0.000 0.536 112 K N 0.011 120.360 120.400 -0.084 0.000 2.896 112 K HA 0.274 4.593 4.320 -0.001 0.000 0.210 112 K C 0.370 176.803 176.600 -0.280 0.000 1.116 112 K CA -0.348 55.908 56.287 -0.050 0.000 1.050 112 K CB 0.761 33.307 32.500 0.076 0.000 0.812 112 K HN 0.304 nan 8.250 nan 0.000 0.462 113 R N 1.054 121.182 120.500 -0.619 0.000 2.480 113 R HA 0.419 4.758 4.340 -0.001 0.000 0.306 113 R C -0.492 175.307 176.300 -0.835 0.000 0.958 113 R CA -0.634 55.165 56.100 -0.501 0.000 0.861 113 R CB 1.345 31.505 30.300 -0.234 0.000 1.171 113 R HN 0.144 nan 8.270 nan 0.000 0.445 114 H N 0.290 119.254 119.070 -0.177 0.000 2.977 114 H HA 0.574 5.129 4.556 -0.001 0.000 0.350 114 H C -0.540 174.633 175.328 -0.259 0.000 1.238 114 H CA -0.938 54.899 56.048 -0.352 0.000 1.124 114 H CB 2.095 31.429 29.762 -0.712 0.000 1.866 114 H HN 0.799 nan 8.280 nan 0.000 0.550 115 C N 0.091 119.301 119.300 -0.149 0.000 3.323 115 C HA 0.739 5.198 4.460 -0.001 0.000 0.324 115 C C -0.712 174.221 174.990 -0.095 0.000 1.428 115 C CA -0.918 58.040 59.018 -0.100 0.000 1.368 115 C CB 0.497 28.193 27.740 -0.073 0.000 1.731 115 C HN 0.679 nan 8.230 nan 0.000 0.455 116 L N 1.049 122.245 121.223 -0.045 0.000 2.431 116 L HA 0.450 4.789 4.340 -0.001 0.000 0.260 116 L C -1.446 175.386 176.870 -0.062 0.000 1.098 116 L CA -1.793 53.036 54.840 -0.019 0.000 0.800 116 L CB 1.277 43.345 42.059 0.014 0.000 1.210 116 L HN 0.470 nan 8.230 nan 0.000 0.465 117 P HA -0.102 nan 4.420 nan 0.000 0.222 117 P C 0.380 177.423 177.300 -0.428 0.000 1.147 117 P CA 1.444 64.371 63.100 -0.288 0.000 0.790 117 P CB 0.124 31.592 31.700 -0.387 0.000 0.780 118 H N -2.621 116.451 119.070 0.003 0.000 2.592 118 H HA 0.295 4.851 4.556 -0.001 0.000 0.279 118 H C 0.371 175.699 175.328 0.002 0.000 1.089 118 H CA -0.294 55.754 56.048 -0.000 0.000 1.150 118 H CB 0.035 29.798 29.762 0.002 0.000 1.575 118 H HN -0.063 nan 8.280 nan 0.000 0.547 119 S N 0.550 116.285 115.700 0.059 0.000 2.569 119 S HA 0.109 4.579 4.470 -0.001 0.000 0.274 119 S C 0.502 175.128 174.600 0.044 0.000 1.353 119 S CA -0.146 58.080 58.200 0.043 0.000 1.023 119 S CB 0.953 64.156 63.200 0.005 0.000 0.876 119 S HN 0.388 nan 8.310 nan 0.000 0.540 120 S N 1.681 117.414 115.700 0.055 0.000 2.659 120 S HA 0.598 5.067 4.470 -0.001 0.000 0.312 120 S C -0.534 174.108 174.600 0.070 0.000 1.114 120 S CA -0.686 57.565 58.200 0.084 0.000 1.063 120 S CB 0.323 63.596 63.200 0.121 0.000 0.996 120 S HN 0.411 nan 8.310 nan 0.000 0.478 124 H N 2.042 121.061 119.070 -0.085 0.000 3.014 124 H HA 0.502 5.057 4.556 -0.001 0.000 0.337 124 H C -1.379 173.917 175.328 -0.053 0.000 1.320 124 H CA -0.715 55.292 56.048 -0.068 0.000 1.128 124 H CB 0.735 30.451 29.762 -0.076 0.000 1.862 124 H HN 0.834 nan 8.280 nan 0.000 0.536 125 Q N 0.945 120.873 119.800 0.213 0.000 2.524 125 Q HA 0.405 4.744 4.340 -0.001 0.000 0.246 125 Q C 0.038 176.164 176.000 0.210 0.000 1.063 125 Q CA -0.538 55.343 55.803 0.132 0.000 0.945 125 Q CB 0.917 29.688 28.738 0.056 0.000 1.292 125 Q HN 0.676 nan 8.270 nan 0.000 0.518 126 V N -0.046 119.930 119.914 0.104 0.000 2.963 126 V HA 0.252 4.372 4.120 -0.001 0.000 0.306 126 V C -0.061 176.073 176.094 0.067 0.000 1.077 126 V CA -0.460 61.897 62.300 0.095 0.000 1.124 126 V CB -0.111 31.741 31.823 0.047 0.000 0.987 126 V HN 0.676 nan 8.190 nan 0.000 0.487 127 L N 3.883 125.144 121.223 0.063 0.000 2.352 127 L HA 0.976 5.315 4.340 -0.001 0.000 0.269 127 L C 0.702 177.592 176.870 0.034 0.000 1.034 127 L CA 0.149 55.002 54.840 0.022 0.000 0.806 127 L CB 1.549 43.610 42.059 0.003 0.000 1.244 127 L HN 1.061 nan 8.230 nan 0.000 0.447 128 G N -0.639 108.178 108.800 0.029 0.000 2.619 128 G HA2 0.726 4.685 3.960 -0.001 0.000 0.305 128 G HA3 0.726 4.685 3.960 -0.001 0.000 0.305 128 G C -1.357 173.568 174.900 0.043 0.000 1.330 128 G CA -0.200 44.927 45.100 0.044 0.000 0.789 128 G HN 0.908 nan 8.290 nan 0.000 0.487 129 G N -1.823 107.016 108.800 0.065 0.000 2.380 129 G HA2 0.586 4.545 3.960 -0.001 0.000 0.305 129 G HA3 0.586 4.545 3.960 -0.001 0.000 0.305 129 G C -2.265 172.695 174.900 0.100 0.000 1.672 129 G CA -0.365 44.771 45.100 0.061 0.000 0.904 129 G HN 1.384 nan 8.290 nan 0.000 0.686 130 Y N 0.496 120.758 120.300 -0.063 0.000 2.597 130 Y HA 0.800 5.349 4.550 -0.001 0.000 0.340 130 Y C -0.787 175.062 175.900 -0.084 0.000 1.097 130 Y CA -0.827 57.197 58.100 -0.126 0.000 1.037 130 Y CB 2.586 40.936 38.460 -0.184 0.000 1.305 130 Y HN 0.733 nan 8.280 nan 0.000 0.463 131 Q N 2.821 122.103 119.800 -0.864 0.000 2.289 131 Q HA 0.660 5.000 4.340 -0.001 0.000 0.270 131 Q C -0.956 174.667 176.000 -0.628 0.000 1.038 131 Q CA -0.117 55.397 55.803 -0.481 0.000 0.812 131 Q CB 2.135 30.679 28.738 -0.324 0.000 1.300 131 Q HN 1.133 nan 8.270 nan 0.000 0.427 132 G N 2.005 110.719 108.800 -0.144 0.000 2.398 132 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.251 132 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.251 132 G C -1.453 173.525 174.900 0.131 0.000 1.277 132 G CA -0.901 44.209 45.100 0.017 0.000 0.927 132 G HN 0.543 nan 8.290 nan 0.000 0.477 133 Q N 0.116 120.010 119.800 0.156 0.000 2.421 133 Q HA 0.392 4.732 4.340 -0.001 0.000 0.255 133 Q C 1.724 177.795 176.000 0.118 0.000 1.013 133 Q CA 0.236 56.104 55.803 0.108 0.000 0.895 133 Q CB 1.186 29.976 28.738 0.085 0.000 1.271 133 Q HN 0.886 nan 8.270 nan 0.000 0.460 134 G N 1.367 110.212 108.800 0.075 0.000 2.529 134 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.219 134 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.219 134 G C 1.213 176.143 174.900 0.050 0.000 1.177 134 G CA 1.628 46.764 45.100 0.060 0.000 0.773 134 G HN 0.655 nan 8.290 nan 0.000 0.573 135 T N 1.024 115.601 114.554 0.040 0.000 2.699 135 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 135 T C 1.956 176.660 174.700 0.006 0.000 1.036 135 T CA 1.670 63.782 62.100 0.020 0.000 1.147 135 T CB -0.309 68.570 68.868 0.018 0.000 0.862 135 T HN 0.265 nan 8.240 nan 0.000 0.446 136 D N 0.607 121.028 120.400 0.036 0.000 2.183 136 D HA 0.081 4.720 4.640 -0.001 0.000 0.203 136 D C 2.114 178.321 176.300 -0.155 0.000 0.969 136 D CA 0.492 54.477 54.000 -0.025 0.000 0.842 136 D CB -0.286 40.576 40.800 0.103 0.000 0.957 136 D HN 0.375 nan 8.370 nan 0.000 0.484 137 I N 1.201 121.777 120.570 0.011 0.000 2.226 137 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 137 I C 2.393 178.506 176.117 -0.006 0.000 1.100 137 I CA 0.956 62.285 61.300 0.048 0.000 1.374 137 I CB -0.127 37.953 38.000 0.134 0.000 1.057 137 I HN -0.075 nan 8.210 nan 0.000 0.413 138 Q N 0.560 120.354 119.800 -0.010 0.000 2.084 138 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 138 Q C 2.323 178.287 176.000 -0.061 0.000 0.978 138 Q CA 1.699 57.488 55.803 -0.023 0.000 0.844 138 Q CB -0.517 28.211 28.738 -0.017 0.000 0.898 138 Q HN 0.557 nan 8.270 nan 0.000 0.426 139 I N 0.329 120.837 120.570 -0.102 0.000 2.208 139 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 139 I C 2.333 178.296 176.117 -0.257 0.000 1.097 139 I CA 1.273 62.463 61.300 -0.184 0.000 1.363 139 I CB -0.319 37.539 38.000 -0.237 0.000 1.051 139 I HN 0.301 nan 8.210 nan 0.000 0.413 140 H N 0.013 118.927 119.070 -0.261 0.000 2.470 140 H HA 0.079 4.635 4.556 -0.001 0.000 0.289 140 H C 2.316 177.582 175.328 -0.103 0.000 1.033 140 H CA 1.116 57.031 56.048 -0.222 0.000 1.331 140 H CB 0.135 29.665 29.762 -0.387 0.000 1.414 140 H HN 0.353 nan 8.280 nan 0.000 0.545 141 A N 1.720 124.550 122.820 0.016 0.000 1.902 141 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 141 A C 2.321 179.900 177.584 -0.008 0.000 1.181 141 A CA 1.296 53.343 52.037 0.016 0.000 0.623 141 A CB -0.227 18.781 19.000 0.014 0.000 0.818 141 A HN 0.279 nan 8.150 nan 0.000 0.443 142 K N -0.964 119.415 120.400 -0.035 0.000 2.057 142 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 142 K C 2.343 178.917 176.600 -0.043 0.000 1.049 142 K CA 1.621 57.883 56.287 -0.041 0.000 0.931 142 K CB -0.135 32.331 32.500 -0.056 0.000 0.714 142 K HN 0.497 nan 8.250 nan 0.000 0.440 143 Q N 0.875 120.636 119.800 -0.064 0.000 2.124 143 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 143 Q C 1.726 177.716 176.000 -0.017 0.000 0.977 143 Q CA 1.928 57.697 55.803 -0.055 0.000 0.850 143 Q CB -0.304 28.379 28.738 -0.092 0.000 0.901 143 Q HN 0.175 nan 8.270 nan 0.000 0.429 144 T N 0.203 114.759 114.554 0.003 0.000 2.777 144 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 144 T C 1.494 176.198 174.700 0.006 0.000 1.040 144 T CA 1.328 63.439 62.100 0.019 0.000 1.141 144 T CB -0.264 68.626 68.868 0.036 0.000 0.868 144 T HN 0.292 nan 8.240 nan 0.000 0.444 145 Q N 1.612 121.411 119.800 -0.001 0.000 2.096 145 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 145 Q C 2.241 178.235 176.000 -0.010 0.000 0.982 145 Q CA 1.686 57.486 55.803 -0.005 0.000 0.850 145 Q CB -0.328 28.404 28.738 -0.009 0.000 0.901 145 Q HN 0.549 nan 8.270 nan 0.000 0.422 146 R N -0.988 119.503 120.500 -0.014 0.000 2.075 146 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 146 R C 1.945 178.236 176.300 -0.015 0.000 1.126 146 R CA 1.563 57.653 56.100 -0.017 0.000 0.963 146 R CB -0.301 29.986 30.300 -0.022 0.000 0.858 146 R HN 0.219 nan 8.270 nan 0.000 0.435 147 V N 0.655 120.563 119.914 -0.010 0.000 2.515 147 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 147 V C 2.429 178.515 176.094 -0.013 0.000 1.058 147 V CA 1.958 64.253 62.300 -0.010 0.000 1.064 147 V CB -0.274 31.549 31.823 0.002 0.000 0.675 147 V HN 0.506 nan 8.190 nan 0.000 0.461 148 S N -0.185 115.511 115.700 -0.006 0.000 2.368 148 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 148 S C 1.764 176.355 174.600 -0.015 0.000 1.030 148 S CA 1.801 59.998 58.200 -0.006 0.000 0.999 148 S CB -0.374 62.827 63.200 0.002 0.000 0.844 148 S HN 0.642 nan 8.310 nan 0.000 0.459 149 D N 1.147 121.537 120.400 -0.016 0.000 2.097 149 D HA -0.093 4.546 4.640 -0.001 0.000 0.195 149 D C 2.282 178.566 176.300 -0.026 0.000 0.989 149 D CA 1.120 55.109 54.000 -0.019 0.000 0.827 149 D CB -0.619 40.171 40.800 -0.016 0.000 0.966 149 D HN 0.582 nan 8.370 nan 0.000 0.456 150 Q N -0.079 119.703 119.800 -0.030 0.000 2.077 150 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 150 Q C 2.260 178.218 176.000 -0.071 0.000 0.989 150 Q CA 0.902 56.679 55.803 -0.044 0.000 0.853 150 Q CB -0.241 28.473 28.738 -0.041 0.000 0.907 150 Q HN 0.196 nan 8.270 nan 0.000 0.418 151 L N 1.493 122.675 121.223 -0.068 0.000 1.989 151 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 151 L C 1.655 178.484 176.870 -0.069 0.000 1.071 151 L CA 1.851 56.638 54.840 -0.088 0.000 0.749 151 L CB -0.777 41.243 42.059 -0.065 0.000 0.890 151 L HN 0.146 nan 8.230 nan 0.000 0.431 152 N N -0.234 118.442 118.700 -0.041 0.000 2.094 152 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 152 N C 1.884 177.383 175.510 -0.019 0.000 1.023 152 N CA 1.769 54.805 53.050 -0.023 0.000 0.857 152 N CB -0.352 38.124 38.487 -0.018 0.000 1.013 152 N HN 0.557 nan 8.380 nan 0.000 0.426 153 Q N 0.215 119.999 119.800 -0.026 0.000 2.084 153 Q HA 0.039 4.378 4.340 -0.001 0.000 0.202 153 Q C 2.157 178.152 176.000 -0.009 0.000 0.978 153 Q CA 0.927 56.719 55.803 -0.018 0.000 0.844 153 Q CB -0.067 28.660 28.738 -0.018 0.000 0.898 153 Q HN 0.396 nan 8.270 nan 0.000 0.426 154 I N 0.068 120.611 120.570 -0.045 0.000 2.252 154 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 154 I C 1.957 178.120 176.117 0.077 0.000 1.102 154 I CA 0.991 62.269 61.300 -0.037 0.000 1.385 154 I CB -0.143 37.663 38.000 -0.324 0.000 1.064 154 I HN 0.206 nan 8.210 nan 0.000 0.414 155 L N 0.269 121.504 121.223 0.020 0.000 2.056 155 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 155 L C 2.868 179.797 176.870 0.098 0.000 1.078 155 L CA 1.225 56.108 54.840 0.070 0.000 0.749 155 L CB -0.724 41.365 42.059 0.050 0.000 0.901 155 L HN 0.230 nan 8.230 nan 0.000 0.433 156 A N 0.344 123.196 122.820 0.052 0.000 1.883 156 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 156 A C 2.382 179.976 177.584 0.017 0.000 1.186 156 A CA 2.202 54.253 52.037 0.023 0.000 0.624 156 A CB -0.562 18.438 19.000 -0.000 0.000 0.822 156 A HN 0.347 nan 8.150 nan 0.000 0.444 157 K N -1.174 119.237 120.400 0.018 0.000 2.020 157 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 157 K C 1.911 178.458 176.600 -0.088 0.000 1.050 157 K CA 1.970 58.228 56.287 -0.048 0.000 0.929 157 K CB -0.368 32.089 32.500 -0.071 0.000 0.714 157 K HN 0.722 nan 8.250 nan 0.000 0.443 158 H N -1.043 118.050 119.070 0.038 0.000 2.512 158 H HA -0.004 4.552 4.556 -0.001 0.000 0.279 158 H C 1.958 177.304 175.328 0.030 0.000 0.999 158 H CA 1.582 57.658 56.048 0.045 0.000 1.283 158 H CB 0.398 30.204 29.762 0.074 0.000 1.421 158 H HN 0.511 nan 8.280 nan 0.000 0.554 159 T N -3.413 111.218 114.554 0.128 0.000 3.051 159 T HA 0.210 4.559 4.350 -0.001 0.000 0.255 159 T C 1.843 176.535 174.700 -0.014 0.000 1.085 159 T CA 0.792 62.935 62.100 0.071 0.000 1.109 159 T CB 0.337 69.256 68.868 0.084 0.000 0.921 159 T HN 0.423 nan 8.240 nan 0.000 0.488 160 G N 1.449 110.233 108.800 -0.026 0.000 2.175 160 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 160 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 160 G C 0.078 174.928 174.900 -0.083 0.000 0.982 160 G CA 0.004 45.072 45.100 -0.054 0.000 0.641 160 G HN 0.592 nan 8.290 nan 0.000 0.527 161 K N 0.960 121.296 120.400 -0.108 0.000 2.098 161 K HA 0.351 4.671 4.320 -0.001 0.000 0.257 161 K C -0.198 176.354 176.600 -0.079 0.000 0.999 161 K CA -0.726 55.476 56.287 -0.140 0.000 0.924 161 K CB 0.693 33.046 32.500 -0.245 0.000 1.028 161 K HN 0.131 nan 8.250 nan 0.000 0.466 162 D N 1.666 122.022 120.400 -0.074 0.000 2.424 162 D HA 0.010 4.649 4.640 -0.001 0.000 0.244 162 D C 1.621 177.900 176.300 -0.035 0.000 1.134 162 D CA 0.123 54.095 54.000 -0.048 0.000 0.881 162 D CB 0.796 41.570 40.800 -0.044 0.000 1.191 162 D HN 0.377 nan 8.370 nan 0.000 0.445 163 I N 1.812 122.367 120.570 -0.025 0.000 2.194 163 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 163 I C 1.836 177.942 176.117 -0.019 0.000 1.093 163 I CA 1.431 62.720 61.300 -0.018 0.000 1.355 163 I CB -0.041 37.949 38.000 -0.016 0.000 1.046 163 I HN 0.357 nan 8.210 nan 0.000 0.413 164 E N 0.266 120.453 120.200 -0.022 0.000 2.110 164 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 164 E C 2.084 178.668 176.600 -0.026 0.000 0.988 164 E CA 0.903 57.290 56.400 -0.022 0.000 0.804 164 E CB -0.246 29.442 29.700 -0.021 0.000 0.745 164 E HN 0.261 nan 8.360 nan 0.000 0.458 165 R N 0.778 121.259 120.500 -0.032 0.000 2.083 165 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 165 R C 1.920 178.206 176.300 -0.022 0.000 1.137 165 R CA 1.407 57.485 56.100 -0.037 0.000 0.951 165 R CB -0.834 29.430 30.300 -0.060 0.000 0.851 165 R HN 0.134 nan 8.270 nan 0.000 0.434 166 V N 0.941 120.853 119.914 -0.003 0.000 2.427 166 V HA -0.144 3.975 4.120 -0.001 0.000 0.248 166 V C 2.347 178.431 176.094 -0.017 0.000 1.051 166 V CA 2.075 64.393 62.300 0.030 0.000 1.048 166 V CB -0.546 31.306 31.823 0.050 0.000 0.666 166 V HN 0.524 nan 8.190 nan 0.000 0.456 167 E N 0.421 120.607 120.200 -0.022 0.000 2.110 167 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 167 E C 2.277 178.853 176.600 -0.040 0.000 0.988 167 E CA 1.509 57.893 56.400 -0.027 0.000 0.804 167 E CB -0.040 29.648 29.700 -0.020 0.000 0.745 167 E HN 0.594 nan 8.360 nan 0.000 0.458 168 K N 0.180 120.551 120.400 -0.049 0.000 2.062 168 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 168 K C 1.508 178.042 176.600 -0.111 0.000 1.051 168 K CA 1.612 57.863 56.287 -0.060 0.000 0.941 168 K CB 0.106 32.576 32.500 -0.049 0.000 0.719 168 K HN 0.041 nan 8.250 nan 0.000 0.440 169 D N 0.210 120.504 120.400 -0.177 0.000 2.178 169 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 169 D C 1.604 177.707 176.300 -0.329 0.000 0.974 169 D CA 1.711 55.459 54.000 -0.419 0.000 0.841 169 D CB -0.130 40.314 40.800 -0.594 0.000 0.953 169 D HN 0.451 nan 8.370 nan 0.000 0.478 170 T N -1.915 112.546 114.554 -0.155 0.000 3.107 170 T HA 0.008 4.357 4.350 -0.001 0.000 0.249 170 T C 1.397 176.092 174.700 -0.008 0.000 1.096 170 T CA -0.111 61.954 62.100 -0.058 0.000 1.012 170 T CB -0.007 68.841 68.868 -0.034 0.000 0.977 170 T HN 0.031 nan 8.240 nan 0.000 0.527 171 N N 1.459 120.142 118.700 -0.028 0.000 2.104 171 N HA -0.106 4.634 4.740 -0.001 0.000 0.190 171 N C 0.636 176.150 175.510 0.006 0.000 1.024 171 N CA 0.870 53.915 53.050 -0.009 0.000 0.853 171 N CB 0.177 38.654 38.487 -0.016 0.000 1.008 171 N HN 0.502 nan 8.380 nan 0.000 0.424 172 R N 0.092 120.603 120.500 0.019 0.000 2.912 172 R HA 0.228 4.568 4.340 -0.001 0.000 0.262 172 R C -1.163 175.177 176.300 0.066 0.000 1.057 172 R CA -0.844 55.276 56.100 0.033 0.000 0.981 172 R CB 0.790 31.115 30.300 0.041 0.000 1.201 172 R HN 0.040 nan 8.270 nan 0.000 0.484 173 D N 1.404 121.833 120.400 0.049 0.000 2.533 173 D HA -0.086 4.553 4.640 -0.001 0.000 0.236 173 D C -0.889 175.437 176.300 0.044 0.000 1.137 173 D CA 1.132 55.138 54.000 0.010 0.000 0.867 173 D CB 0.231 41.000 40.800 -0.051 0.000 1.170 173 D HN 0.276 nan 8.370 nan 0.000 0.474 174 Y N 3.672 123.843 120.300 -0.215 0.000 2.526 174 Y HA 0.291 4.840 4.550 -0.001 0.000 0.328 174 Y C -1.283 174.473 175.900 -0.240 0.000 0.995 174 Y CA -1.114 56.896 58.100 -0.149 0.000 1.304 174 Y CB 0.003 38.384 38.460 -0.132 0.000 1.096 174 Y HN 0.136 nan 8.280 nan 0.000 0.499 175 F N 5.792 125.580 119.950 -0.270 0.000 2.412 175 F HA 0.474 5.000 4.527 -0.001 0.000 0.348 175 F C -0.659 174.864 175.800 -0.461 0.000 1.102 175 F CA -0.179 57.656 58.000 -0.276 0.000 1.196 175 F CB 0.729 39.636 39.000 -0.154 0.000 1.144 175 F HN 0.250 nan 8.300 nan 0.000 0.541 176 L N 2.322 123.451 121.223 -0.158 0.000 2.385 176 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 176 L C 0.181 177.014 176.870 -0.062 0.000 0.990 176 L CA -0.776 53.950 54.840 -0.191 0.000 0.821 176 L CB 1.869 43.789 42.059 -0.232 0.000 1.279 176 L HN 0.681 nan 8.230 nan 0.000 0.412 177 T N -0.537 113.985 114.554 -0.054 0.000 2.856 177 T HA 0.212 4.561 4.350 -0.001 0.000 0.306 177 T C -1.847 172.834 174.700 -0.032 0.000 1.062 177 T CA -1.171 60.911 62.100 -0.030 0.000 1.083 177 T CB 0.677 69.528 68.868 -0.028 0.000 0.984 177 T HN 0.390 nan 8.240 nan 0.000 0.542 178 P HA -0.113 nan 4.420 nan 0.000 0.216 178 P C 1.357 178.639 177.300 -0.030 0.000 1.153 178 P CA 1.217 64.292 63.100 -0.041 0.000 0.858 178 P CB 0.033 31.697 31.700 -0.059 0.000 0.789 179 E N -0.206 119.979 120.200 -0.024 0.000 2.051 179 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 179 E C 1.971 178.578 176.600 0.011 0.000 0.991 179 E CA 1.282 57.676 56.400 -0.009 0.000 0.799 179 E CB -0.800 28.896 29.700 -0.008 0.000 0.748 179 E HN 0.417 nan 8.360 nan 0.000 0.449 180 E N 0.152 120.358 120.200 0.011 0.000 2.153 180 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 180 E C 1.947 178.593 176.600 0.076 0.000 0.988 180 E CA 0.945 57.369 56.400 0.041 0.000 0.811 180 E CB -0.143 29.559 29.700 0.003 0.000 0.746 180 E HN 0.287 nan 8.360 nan 0.000 0.466 181 A N 0.727 123.564 122.820 0.029 0.000 1.929 181 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 181 A C 2.443 180.071 177.584 0.073 0.000 1.176 181 A CA 0.837 52.899 52.037 0.041 0.000 0.628 181 A CB -0.400 18.590 19.000 -0.016 0.000 0.816 181 A HN 0.103 nan 8.150 nan 0.000 0.444 182 V N 0.235 120.171 119.914 0.035 0.000 2.270 182 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 182 V C 2.616 178.742 176.094 0.053 0.000 1.043 182 V CA 2.441 64.756 62.300 0.025 0.000 1.014 182 V CB -0.749 31.075 31.823 0.001 0.000 0.645 182 V HN 0.783 nan 8.190 nan 0.000 0.447 183 E N -0.103 120.136 120.200 0.065 0.000 2.097 183 E HA -0.306 4.044 4.350 -0.001 0.000 0.196 183 E C 2.050 178.707 176.600 0.094 0.000 1.000 183 E CA 1.963 58.405 56.400 0.069 0.000 0.804 183 E CB -0.588 29.155 29.700 0.072 0.000 0.740 183 E HN 0.665 nan 8.360 nan 0.000 0.454 184 Y N -0.482 119.836 120.300 0.031 0.000 2.293 184 Y HA -0.000 4.549 4.550 -0.001 0.000 0.291 184 Y C 1.563 177.481 175.900 0.030 0.000 1.137 184 Y CA 1.962 60.091 58.100 0.048 0.000 1.202 184 Y CB 0.176 38.685 38.460 0.081 0.000 0.990 184 Y HN 0.256 nan 8.280 nan 0.000 0.537 185 G N -0.794 108.097 108.800 0.153 0.000 2.134 185 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.209 185 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.209 185 G C 0.802 175.778 174.900 0.126 0.000 0.993 185 G CA 0.321 45.472 45.100 0.086 0.000 0.669 185 G HN 0.402 nan 8.290 nan 0.000 0.519 186 L N -0.053 121.271 121.223 0.168 0.000 2.240 186 L HA 0.365 4.705 4.340 -0.001 0.000 0.211 186 L C 1.669 178.549 176.870 0.017 0.000 1.106 186 L CA 1.431 56.333 54.840 0.102 0.000 0.793 186 L CB -0.163 41.937 42.059 0.069 0.000 0.927 186 L HN 0.628 nan 8.230 nan 0.000 0.446 187 I N -6.262 114.303 120.570 -0.009 0.000 3.174 187 I HA 0.344 4.513 4.170 -0.001 0.000 0.313 187 I C -0.337 175.726 176.117 -0.089 0.000 1.155 187 I CA -0.819 60.429 61.300 -0.086 0.000 0.977 187 I CB 1.737 39.669 38.000 -0.114 0.000 1.248 187 I HN -0.235 nan 8.210 nan 0.000 0.453 188 D N 0.890 121.187 120.400 -0.171 0.000 2.380 188 D HA 0.114 4.753 4.640 -0.001 0.000 0.212 188 D C 0.325 176.580 176.300 -0.075 0.000 1.021 188 D CA 0.941 54.869 54.000 -0.119 0.000 0.884 188 D CB 0.862 41.575 40.800 -0.146 0.000 1.001 188 D HN 0.706 nan 8.370 nan 0.000 0.506 189 S N -0.331 115.308 115.700 -0.102 0.000 2.595 189 S HA 0.498 4.967 4.470 -0.001 0.000 0.270 189 S C -1.242 173.259 174.600 -0.166 0.000 1.145 189 S CA -0.940 57.225 58.200 -0.057 0.000 0.825 189 S CB 1.228 64.448 63.200 0.034 0.000 1.107 189 S HN -0.005 nan 8.310 nan 0.000 0.461 190 I N 1.450 121.931 120.570 -0.149 0.000 2.412 190 I HA 0.492 4.662 4.170 -0.001 0.000 0.296 190 I C -1.175 174.868 176.117 -0.123 0.000 0.987 190 I CA -0.671 60.523 61.300 -0.177 0.000 1.180 190 I CB 1.096 39.048 38.000 -0.080 0.000 1.340 190 I HN 0.483 nan 8.210 nan 0.000 0.455 191 F N 5.129 125.060 119.950 -0.031 0.000 2.385 191 F HA 0.321 4.848 4.527 -0.001 0.000 0.360 191 F C 1.066 176.831 175.800 -0.059 0.000 1.122 191 F CA -1.042 56.919 58.000 -0.065 0.000 1.090 191 F CB 1.236 40.170 39.000 -0.111 0.000 1.150 191 F HN 0.410 nan 8.300 nan 0.000 0.472 192 K N 2.545 123.030 120.400 0.141 0.000 2.001 192 K HA -0.053 4.267 4.320 -0.001 0.000 0.208 192 K C -0.299 176.331 176.600 0.049 0.000 1.048 192 K CA 1.699 58.021 56.287 0.059 0.000 0.932 192 K CB 0.110 32.629 32.500 0.031 0.000 0.715 192 K HN 0.709 nan 8.250 nan 0.000 0.437 193 E N -0.466 119.751 120.200 0.027 0.000 2.369 193 E HA 0.276 4.625 4.350 -0.001 0.000 0.270 193 E C -1.253 175.282 176.600 -0.109 0.000 0.909 193 E CA -1.260 55.127 56.400 -0.022 0.000 0.775 193 E CB 1.637 31.323 29.700 -0.023 0.000 1.270 193 E HN 0.098 nan 8.360 nan 0.000 0.445 194 R N 2.026 122.441 120.500 -0.143 0.000 2.538 194 R HA 0.104 4.443 4.340 -0.001 0.000 0.282 194 R C -1.909 174.226 176.300 -0.274 0.000 1.009 194 R CA -0.807 55.129 56.100 -0.274 0.000 1.063 194 R CB -0.082 30.112 30.300 -0.177 0.000 0.945 194 R HN 0.288 nan 8.270 nan 0.000 0.414 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.925 63.100 -0.291 0.000 0.800 195 P CB 0.000 31.467 31.700 -0.389 0.000 0.726