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_K DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEQT XXXXRAYDIY 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 0.000 176.107 176.094 0.022 0.000 1.182 3 V CA 0.000 62.315 62.300 0.026 0.000 1.235 3 V CB 0.000 31.837 31.823 0.023 0.000 1.184 4 L N 0.513 121.743 121.223 0.012 0.000 2.042 4 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 4 L C 1.312 178.189 176.870 0.012 0.000 1.076 4 L CA 2.052 56.896 54.840 0.007 0.000 0.749 4 L CB -0.576 41.481 42.059 -0.003 0.000 0.893 4 L HN 0.392 nan 8.230 nan 0.000 0.432 5 V N 1.572 121.494 119.914 0.014 0.000 2.470 5 V HA 0.141 4.260 4.120 -0.001 0.000 0.276 5 V C -1.306 174.830 176.094 0.070 0.000 1.040 5 V CA -1.248 61.065 62.300 0.022 0.000 1.008 5 V CB 0.395 32.203 31.823 -0.025 0.000 0.990 5 V HN 0.247 nan 8.190 nan 0.000 0.477 9 V N 0.410 120.278 119.914 -0.078 0.000 2.488 9 V HA 0.166 4.286 4.120 -0.001 0.000 0.246 9 V C 1.012 177.031 176.094 -0.125 0.000 1.046 9 V CA 2.232 64.460 62.300 -0.121 0.000 1.053 9 V CB -0.255 31.503 31.823 -0.109 0.000 0.679 9 V HN 1.001 nan 8.190 nan 0.000 0.458 10 E N 0.030 120.191 120.200 -0.066 0.000 2.256 10 E HA 0.315 4.664 4.350 -0.001 0.000 0.268 10 E C -0.622 175.981 176.600 0.004 0.000 0.877 10 E CA -0.549 55.832 56.400 -0.032 0.000 0.757 10 E CB 1.651 31.338 29.700 -0.021 0.000 1.183 10 E HN 0.368 nan 8.360 nan 0.000 0.418 11 Q N 2.759 122.580 119.800 0.034 0.000 2.352 11 Q HA 0.150 4.490 4.340 -0.001 0.000 0.260 11 Q C -0.588 175.432 176.000 0.034 0.000 0.976 11 Q CA 0.495 56.324 55.803 0.042 0.000 0.881 11 Q CB 0.656 29.433 28.738 0.065 0.000 1.235 11 Q HN 0.796 nan 8.270 nan 0.000 0.419 18 A N -0.416 122.429 122.820 0.042 0.000 2.272 18 A HA 0.639 4.959 4.320 -0.001 0.000 0.275 18 A C -0.654 177.011 177.584 0.135 0.000 1.096 18 A CA -0.217 51.863 52.037 0.071 0.000 0.822 18 A CB 0.389 19.425 19.000 0.059 0.000 1.088 18 A HN 1.414 nan 8.150 nan 0.000 0.495 19 Y N 2.392 122.687 120.300 -0.009 0.000 2.477 19 Y HA 0.245 4.794 4.550 -0.001 0.000 0.349 19 Y C 0.109 176.000 175.900 -0.014 0.000 0.977 19 Y CA -1.770 56.325 58.100 -0.009 0.000 1.214 19 Y CB -0.007 38.448 38.460 -0.008 0.000 1.124 19 Y HN 0.785 nan 8.280 nan 0.000 0.521 20 D N 3.300 123.780 120.400 0.133 0.000 2.387 20 D HA 0.040 4.680 4.640 -0.001 0.000 0.255 20 D C 1.037 177.249 176.300 -0.147 0.000 1.081 20 D CA -0.508 53.478 54.000 -0.023 0.000 0.994 20 D CB 1.751 42.571 40.800 0.032 0.000 1.127 20 D HN 0.461 nan 8.370 nan 0.000 0.513 21 I N 0.311 120.738 120.570 -0.238 0.000 2.226 21 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 21 I C 1.793 177.741 176.117 -0.282 0.000 1.100 21 I CA 1.260 62.367 61.300 -0.322 0.000 1.374 21 I CB -0.498 37.253 38.000 -0.414 0.000 1.057 21 I HN 0.383 nan 8.210 nan 0.000 0.413 22 Y N 0.428 120.650 120.300 -0.130 0.000 2.128 22 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 22 Y C 2.854 178.758 175.900 0.005 0.000 1.154 22 Y CA 1.662 59.706 58.100 -0.095 0.000 1.149 22 Y CB -1.387 37.022 38.460 -0.084 0.000 0.976 22 Y HN 0.135 nan 8.280 nan 0.000 0.505 23 S N -0.155 115.659 115.700 0.190 0.000 2.399 23 S HA -0.195 4.274 4.470 -0.001 0.000 0.231 23 S C 1.977 176.719 174.600 0.236 0.000 1.022 23 S CA 1.352 59.693 58.200 0.234 0.000 0.983 23 S CB -0.273 63.137 63.200 0.350 0.000 0.803 23 S HN 0.448 nan 8.310 nan 0.000 0.480 24 R N 0.781 121.273 120.500 -0.013 0.000 2.090 24 R HA 0.138 4.477 4.340 -0.001 0.000 0.228 24 R C 2.034 178.353 176.300 0.032 0.000 1.110 24 R CA 0.809 56.844 56.100 -0.110 0.000 0.973 24 R CB -0.399 29.676 30.300 -0.374 0.000 0.869 24 R HN 0.339 nan 8.270 nan 0.000 0.440 25 L N 0.430 121.689 121.223 0.059 0.000 2.275 25 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 25 L C 2.085 179.038 176.870 0.138 0.000 1.119 25 L CA 0.310 55.219 54.840 0.115 0.000 0.790 25 L CB -0.259 41.918 42.059 0.197 0.000 0.919 25 L HN 0.173 nan 8.230 nan 0.000 0.443 26 L N 0.235 121.562 121.223 0.174 0.000 2.141 26 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 26 L C 2.449 179.444 176.870 0.207 0.000 1.094 26 L CA 1.702 56.660 54.840 0.198 0.000 0.763 26 L CB -0.585 41.607 42.059 0.222 0.000 0.908 26 L HN 0.108 nan 8.230 nan 0.000 0.437 27 K N -0.622 119.899 120.400 0.202 0.000 2.103 27 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 27 K C 0.647 177.311 176.600 0.107 0.000 1.048 27 K CA 1.563 57.956 56.287 0.176 0.000 0.930 27 K CB -0.015 32.593 32.500 0.180 0.000 0.716 27 K HN 0.366 nan 8.250 nan 0.000 0.444 28 D N 0.537 120.988 120.400 0.085 0.000 2.370 28 D HA 0.033 4.673 4.640 -0.001 0.000 0.230 28 D C -0.427 175.889 176.300 0.026 0.000 1.143 28 D CA 0.154 54.183 54.000 0.049 0.000 0.834 28 D CB 0.185 41.011 40.800 0.043 0.000 0.944 28 D HN 0.138 nan 8.370 nan 0.000 0.504 29 R N -0.790 119.734 120.500 0.040 0.000 3.525 29 R HA -0.134 4.205 4.340 -0.001 0.000 0.276 29 R C -0.740 175.543 176.300 -0.029 0.000 1.116 29 R CA 0.156 56.264 56.100 0.014 0.000 0.745 29 R CB -2.239 28.054 30.300 -0.012 0.000 1.185 29 R HN 0.029 nan 8.270 nan 0.000 0.454 30 V N 1.936 121.834 119.914 -0.027 0.000 2.417 30 V HA 0.480 4.599 4.120 -0.001 0.000 0.291 30 V C 0.565 176.645 176.094 -0.023 0.000 1.024 30 V CA -0.530 61.682 62.300 -0.147 0.000 0.861 30 V CB 1.909 33.607 31.823 -0.208 0.000 0.985 30 V HN 0.164 nan 8.190 nan 0.000 0.436 31 I N 4.775 125.289 120.570 -0.092 0.000 2.404 31 I HA 0.449 4.618 4.170 -0.001 0.000 0.293 31 I C -0.772 175.336 176.117 -0.015 0.000 0.992 31 I CA -0.339 60.977 61.300 0.026 0.000 1.149 31 I CB 1.711 39.720 38.000 0.015 0.000 1.315 31 I HN 0.416 nan 8.210 nan 0.000 0.446 32 F N 6.198 126.130 119.950 -0.030 0.000 2.411 32 F HA 0.353 4.879 4.527 -0.001 0.000 0.350 32 F C -0.044 175.725 175.800 -0.052 0.000 1.114 32 F CA -0.527 57.465 58.000 -0.013 0.000 1.135 32 F CB 1.346 40.311 39.000 -0.059 0.000 1.120 32 F HN 0.283 nan 8.300 nan 0.000 0.495 33 L N 7.232 128.508 121.223 0.089 0.000 2.335 33 L HA 0.591 4.930 4.340 -0.001 0.000 0.268 33 L C -0.842 176.079 176.870 0.086 0.000 1.037 33 L CA -0.425 54.452 54.840 0.061 0.000 0.895 33 L CB 0.466 42.545 42.059 0.032 0.000 1.266 33 L HN 0.381 nan 8.230 nan 0.000 0.439 34 V N 2.029 121.996 119.914 0.087 0.000 3.001 34 V HA 1.089 5.208 4.120 -0.001 0.000 0.314 34 V C 0.412 176.546 176.094 0.067 0.000 1.099 34 V CA 0.036 62.397 62.300 0.102 0.000 0.989 34 V CB 0.992 32.909 31.823 0.157 0.000 1.040 34 V HN 1.048 nan 8.190 nan 0.000 0.434 35 G N 1.596 110.438 108.800 0.070 0.000 2.584 35 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.229 35 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.229 35 G C -0.523 174.406 174.900 0.049 0.000 1.320 35 G CA -0.038 45.096 45.100 0.057 0.000 0.891 35 G HN 1.113 nan 8.290 nan 0.000 0.573 36 Q N -0.374 119.453 119.800 0.045 0.000 2.332 36 Q HA 0.398 4.738 4.340 -0.001 0.000 0.263 36 Q C 0.562 176.587 176.000 0.042 0.000 0.979 36 Q CA -0.207 55.621 55.803 0.042 0.000 0.885 36 Q CB 1.429 30.191 28.738 0.040 0.000 1.218 36 Q HN 0.627 nan 8.270 nan 0.000 0.405 37 V N 4.253 124.189 119.914 0.036 0.000 2.405 37 V HA 0.047 4.166 4.120 -0.001 0.000 0.264 37 V C 0.120 176.238 176.094 0.039 0.000 1.048 37 V CA 0.073 62.394 62.300 0.034 0.000 0.966 37 V CB 0.123 31.960 31.823 0.024 0.000 1.015 37 V HN 0.747 nan 8.190 nan 0.000 0.477 38 E N 2.260 122.488 120.200 0.047 0.000 2.458 38 E HA 0.455 4.804 4.350 -0.001 0.000 0.278 38 E C -0.002 176.634 176.600 0.060 0.000 1.004 38 E CA -0.835 55.597 56.400 0.052 0.000 0.823 38 E CB 0.628 30.361 29.700 0.056 0.000 1.396 38 E HN 0.122 nan 8.360 nan 0.000 0.463 39 D N -0.269 120.168 120.400 0.062 0.000 2.106 39 D HA -0.150 4.490 4.640 -0.001 0.000 0.191 39 D C 0.543 176.879 176.300 0.060 0.000 0.997 39 D CA 1.872 55.905 54.000 0.054 0.000 0.834 39 D CB -0.601 40.231 40.800 0.053 0.000 0.956 39 D HN 0.617 nan 8.370 nan 0.000 0.448 43 N N 0.756 119.419 118.700 -0.061 0.000 2.270 43 N HA 0.008 4.748 4.740 -0.001 0.000 0.181 43 N C 1.670 177.130 175.510 -0.084 0.000 1.016 43 N CA 1.359 54.367 53.050 -0.070 0.000 0.870 43 N CB -0.297 38.139 38.487 -0.085 0.000 0.979 43 N HN 0.561 nan 8.380 nan 0.000 0.431 44 L N 0.733 121.877 121.223 -0.132 0.000 2.046 44 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 44 L C 2.395 179.240 176.870 -0.041 0.000 1.077 44 L CA 1.081 55.856 54.840 -0.107 0.000 0.747 44 L CB -0.380 41.595 42.059 -0.140 0.000 0.896 44 L HN 0.112 nan 8.230 nan 0.000 0.432 45 A N 0.097 122.901 122.820 -0.027 0.000 1.898 45 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 45 A C 2.176 179.771 177.584 0.019 0.000 1.181 45 A CA 1.257 53.296 52.037 0.003 0.000 0.620 45 A CB -0.578 18.426 19.000 0.007 0.000 0.819 45 A HN 0.333 nan 8.150 nan 0.000 0.442 46 I N -0.100 120.477 120.570 0.012 0.000 2.226 46 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 46 I C 2.945 179.089 176.117 0.044 0.000 1.100 46 I CA 1.046 62.361 61.300 0.026 0.000 1.374 46 I CB -0.285 37.722 38.000 0.012 0.000 1.057 46 I HN 0.358 nan 8.210 nan 0.000 0.413 47 A N -0.031 122.806 122.820 0.028 0.000 1.902 47 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 47 A C 1.561 179.202 177.584 0.096 0.000 1.181 47 A CA 1.004 53.068 52.037 0.046 0.000 0.623 47 A CB -0.541 18.462 19.000 0.005 0.000 0.818 47 A HN 0.422 nan 8.150 nan 0.000 0.443 51 F N 2.198 122.160 119.950 0.020 0.000 2.095 51 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 51 F C 2.020 177.826 175.800 0.010 0.000 1.104 51 F CA 2.056 60.064 58.000 0.014 0.000 1.232 51 F CB -0.144 38.864 39.000 0.013 0.000 0.987 51 F HN -0.070 nan 8.300 nan 0.000 0.475 52 L N 0.194 121.276 121.223 -0.235 0.000 2.083 52 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 52 L C 2.578 179.296 176.870 -0.254 0.000 1.083 52 L CA 1.930 56.571 54.840 -0.332 0.000 0.752 52 L CB -0.881 41.120 42.059 -0.097 0.000 0.899 52 L HN 0.322 nan 8.230 nan 0.000 0.433 53 E N -0.126 119.986 120.200 -0.146 0.000 2.072 53 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 53 E C 2.333 178.853 176.600 -0.134 0.000 0.985 53 E CA 1.371 57.701 56.400 -0.117 0.000 0.801 53 E CB 0.060 29.714 29.700 -0.077 0.000 0.750 53 E HN 0.349 nan 8.360 nan 0.000 0.452 54 S N 0.322 115.938 115.700 -0.140 0.000 2.368 54 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 54 S C 1.814 176.308 174.600 -0.177 0.000 1.030 54 S CA 1.293 59.421 58.200 -0.120 0.000 0.999 54 S CB -0.262 62.902 63.200 -0.060 0.000 0.844 54 S HN 0.283 nan 8.310 nan 0.000 0.459 55 E N 1.168 121.174 120.200 -0.323 0.000 2.072 55 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 55 E C 0.459 176.954 176.600 -0.176 0.000 0.985 55 E CA 0.696 56.919 56.400 -0.295 0.000 0.801 55 E CB -0.234 29.178 29.700 -0.480 0.000 0.750 55 E HN 0.528 nan 8.360 nan 0.000 0.452 56 N N -0.920 117.682 118.700 -0.163 0.000 2.655 56 N HA 0.113 4.852 4.740 -0.001 0.000 0.277 56 N C -2.564 172.887 175.510 -0.098 0.000 1.177 56 N CA -1.406 51.579 53.050 -0.107 0.000 0.882 56 N CB 1.662 40.095 38.487 -0.091 0.000 1.481 56 N HN -0.320 nan 8.380 nan 0.000 0.547 57 P HA 0.086 nan 4.420 nan 0.000 0.223 57 P C 0.400 177.658 177.300 -0.070 0.000 1.151 57 P CA 0.924 63.975 63.100 -0.082 0.000 0.787 57 P CB 0.412 32.066 31.700 -0.077 0.000 0.788 58 N N -1.325 117.341 118.700 -0.058 0.000 2.254 58 N HA 0.050 4.789 4.740 -0.001 0.000 0.190 58 N C 0.367 175.854 175.510 -0.038 0.000 1.107 58 N CA 0.258 53.281 53.050 -0.046 0.000 0.869 58 N CB 0.467 38.931 38.487 -0.038 0.000 0.983 58 N HN 0.246 nan 8.380 nan 0.000 0.487 59 K N 1.688 122.063 120.400 -0.042 0.000 2.174 59 K HA 0.130 4.450 4.320 -0.001 0.000 0.275 59 K C -0.461 176.121 176.600 -0.029 0.000 1.015 59 K CA -0.579 55.689 56.287 -0.031 0.000 0.933 59 K CB 0.957 33.437 32.500 -0.033 0.000 1.025 59 K HN -0.065 nan 8.250 nan 0.000 0.463 60 D N 1.754 122.146 120.400 -0.013 0.000 2.443 60 D HA -0.023 4.617 4.640 -0.001 0.000 0.234 60 D C 0.069 176.361 176.300 -0.013 0.000 1.172 60 D CA 0.598 54.595 54.000 -0.005 0.000 0.878 60 D CB 0.501 41.312 40.800 0.018 0.000 1.204 60 D HN 0.272 nan 8.370 nan 0.000 0.453 61 I N 2.190 122.753 120.570 -0.011 0.000 2.377 61 I HA 0.147 4.316 4.170 -0.001 0.000 0.293 61 I C 0.132 176.243 176.117 -0.010 0.000 0.987 61 I CA -0.683 60.607 61.300 -0.017 0.000 1.185 61 I CB 1.005 38.994 38.000 -0.018 0.000 1.341 61 I HN 0.040 nan 8.210 nan 0.000 0.455 62 N N 6.914 125.589 118.700 -0.042 0.000 2.425 62 N HA 0.333 5.072 4.740 -0.001 0.000 0.268 62 N C -1.126 174.301 175.510 -0.138 0.000 0.991 62 N CA -0.575 52.440 53.050 -0.060 0.000 0.931 62 N CB 2.607 41.022 38.487 -0.120 0.000 1.130 62 N HN 0.280 nan 8.380 nan 0.000 0.493 63 L N 4.579 125.790 121.223 -0.020 0.000 2.295 63 L HA 0.366 4.705 4.340 -0.001 0.000 0.281 63 L C -1.360 175.576 176.870 0.111 0.000 1.018 63 L CA -0.657 54.170 54.840 -0.022 0.000 0.841 63 L CB 0.032 42.095 42.059 0.006 0.000 1.218 63 L HN 0.337 nan 8.230 nan 0.000 0.424 64 Y N 5.775 125.922 120.300 -0.254 0.000 2.327 64 Y HA 0.455 5.004 4.550 -0.001 0.000 0.336 64 Y C 0.245 175.986 175.900 -0.266 0.000 1.035 64 Y CA -1.172 56.720 58.100 -0.345 0.000 1.165 64 Y CB 0.813 38.833 38.460 -0.733 0.000 1.181 64 Y HN 0.392 nan 8.280 nan 0.000 0.494 65 I N 3.917 124.495 120.570 0.012 0.000 2.406 65 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 65 I C -0.189 175.949 176.117 0.035 0.000 0.999 65 I CA -0.576 60.736 61.300 0.020 0.000 1.124 65 I CB 1.502 39.510 38.000 0.013 0.000 1.289 65 I HN 0.456 nan 8.210 nan 0.000 0.441 66 N N 4.118 122.861 118.700 0.071 0.000 2.710 66 N HA 0.211 4.950 4.740 -0.001 0.000 0.244 66 N C -1.590 173.968 175.510 0.079 0.000 1.321 66 N CA -0.159 52.942 53.050 0.084 0.000 0.758 66 N CB 1.282 39.849 38.487 0.134 0.000 1.284 66 N HN 0.509 nan 8.380 nan 0.000 0.530 67 S N 2.779 118.511 115.700 0.054 0.000 2.733 67 S HA 0.557 5.026 4.470 -0.001 0.000 0.294 67 S C -2.257 172.366 174.600 0.038 0.000 1.149 67 S CA -1.238 56.990 58.200 0.046 0.000 1.034 67 S CB 1.501 64.721 63.200 0.034 0.000 1.015 67 S HN 0.315 nan 8.310 nan 0.000 0.486 68 P HA 0.315 nan 4.420 nan 0.000 0.251 68 P C 0.645 177.974 177.300 0.048 0.000 1.223 68 P CA 0.384 63.516 63.100 0.054 0.000 0.796 68 P CB 0.206 31.944 31.700 0.063 0.000 1.068 69 G N -2.077 106.746 108.800 0.038 0.000 2.341 69 G HA2 0.520 4.480 3.960 -0.001 0.000 0.299 69 G HA3 0.520 4.480 3.960 -0.001 0.000 0.299 69 G C -0.991 173.930 174.900 0.035 0.000 1.274 69 G CA 0.008 45.133 45.100 0.041 0.000 0.853 69 G HN 0.325 nan 8.290 nan 0.000 0.493 70 G N -1.988 106.840 108.800 0.047 0.000 2.353 70 G HA2 0.575 4.535 3.960 -0.001 0.000 0.424 70 G HA3 0.575 4.535 3.960 -0.001 0.000 0.424 70 G C -0.368 174.559 174.900 0.045 0.000 1.320 70 G CA 0.449 45.574 45.100 0.042 0.000 0.995 70 G HN 2.214 nan 8.290 nan 0.000 0.580 71 A N -0.497 122.347 122.820 0.041 0.000 2.301 71 A HA 0.696 5.016 4.320 -0.001 0.000 0.298 71 A C 1.527 179.127 177.584 0.027 0.000 1.185 71 A CA 0.383 52.445 52.037 0.043 0.000 0.830 71 A CB 1.307 20.331 19.000 0.041 0.000 1.112 71 A HN 1.700 nan 8.150 nan 0.000 0.508 72 V N 2.645 122.573 119.914 0.024 0.000 2.332 72 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 72 V C 2.915 179.011 176.094 0.004 0.000 1.055 72 V CA 2.899 65.199 62.300 -0.001 0.000 1.038 72 V CB -1.221 30.597 31.823 -0.008 0.000 0.651 72 V HN 1.115 nan 8.190 nan 0.000 0.450 73 T N -2.449 112.115 114.554 0.017 0.000 2.759 73 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 73 T C 1.884 176.597 174.700 0.023 0.000 1.042 73 T CA 1.951 64.062 62.100 0.019 0.000 1.140 73 T CB -0.527 68.356 68.868 0.026 0.000 0.864 73 T HN 0.440 nan 8.240 nan 0.000 0.455 74 S N 1.699 117.415 115.700 0.026 0.000 2.406 74 S HA 0.438 4.907 4.470 -0.001 0.000 0.228 74 S C 1.548 176.166 174.600 0.030 0.000 1.020 74 S CA 0.291 58.508 58.200 0.028 0.000 0.965 74 S CB -0.521 62.698 63.200 0.032 0.000 0.798 74 S HN 0.911 nan 8.310 nan 0.000 0.488 78 I N -0.265 120.343 120.570 0.065 0.000 2.179 78 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 78 I C 2.394 178.553 176.117 0.071 0.000 1.088 78 I CA 2.253 63.586 61.300 0.056 0.000 1.357 78 I CB -0.478 37.551 38.000 0.049 0.000 1.051 78 I HN 0.597 nan 8.210 nan 0.000 0.409 79 Y N 2.172 122.470 120.300 -0.004 0.000 2.114 79 Y HA -0.345 4.205 4.550 -0.001 0.000 0.282 79 Y C 2.202 178.116 175.900 0.024 0.000 1.165 79 Y CA 2.005 60.102 58.100 -0.005 0.000 1.148 79 Y CB -0.277 38.172 38.460 -0.018 0.000 0.972 79 Y HN 0.173 nan 8.280 nan 0.000 0.504 80 D N -0.254 120.214 120.400 0.112 0.000 2.117 80 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 80 D C 1.088 177.386 176.300 -0.004 0.000 0.982 80 D CA 1.377 55.397 54.000 0.033 0.000 0.828 80 D CB -0.619 40.233 40.800 0.088 0.000 0.967 80 D HN 0.291 nan 8.370 nan 0.000 0.464 84 F N 3.355 123.252 119.950 -0.089 0.000 2.187 84 F HA 0.115 4.642 4.527 -0.000 0.000 0.295 84 F C 1.108 176.883 175.800 -0.042 0.000 1.091 84 F CA 0.620 58.590 58.000 -0.050 0.000 1.308 84 F CB 0.370 39.348 39.000 -0.036 0.000 1.030 84 F HN -0.140 nan 8.300 nan 0.000 0.487 85 V N 0.069 119.923 119.914 -0.101 0.000 2.924 85 V HA 0.112 4.232 4.120 -0.001 0.000 0.305 85 V C 1.407 177.389 176.094 -0.187 0.000 1.073 85 V CA -0.570 61.608 62.300 -0.203 0.000 1.098 85 V CB 1.105 32.892 31.823 -0.060 0.000 1.000 85 V HN 0.373 nan 8.190 nan 0.000 0.484 86 K N 1.951 122.236 120.400 -0.192 0.000 2.103 86 K HA 0.124 4.444 4.320 -0.001 0.000 0.204 86 K C -1.365 175.180 176.600 -0.092 0.000 1.052 86 K CA 0.295 56.496 56.287 -0.144 0.000 0.945 86 K CB -0.944 31.473 32.500 -0.139 0.000 0.722 86 K HN 0.717 nan 8.250 nan 0.000 0.443 87 P HA 0.005 nan 4.420 nan 0.000 0.268 87 P C -1.086 176.189 177.300 -0.042 0.000 1.205 87 P CA 0.035 63.102 63.100 -0.055 0.000 0.771 87 P CB 0.465 32.133 31.700 -0.054 0.000 0.858 88 D N 1.078 121.462 120.400 -0.026 0.000 2.458 88 D HA 0.061 4.700 4.640 -0.001 0.000 0.243 88 D C -0.289 176.007 176.300 -0.006 0.000 1.146 88 D CA 0.365 54.358 54.000 -0.012 0.000 0.877 88 D CB 0.290 41.093 40.800 0.004 0.000 1.176 88 D HN -0.052 nan 8.370 nan 0.000 0.461 89 V N 4.451 124.360 119.914 -0.008 0.000 2.334 89 V HA 0.206 4.325 4.120 -0.001 0.000 0.267 89 V C 0.725 176.831 176.094 0.020 0.000 1.040 89 V CA -0.687 61.611 62.300 -0.002 0.000 0.866 89 V CB 0.787 32.598 31.823 -0.021 0.000 1.019 89 V HN 0.349 nan 8.190 nan 0.000 0.468 90 R N 3.677 124.208 120.500 0.051 0.000 2.340 90 R HA 0.426 4.765 4.340 -0.001 0.000 0.300 90 R C 0.064 176.428 176.300 0.108 0.000 1.069 90 R CA -0.157 56.002 56.100 0.099 0.000 0.984 90 R CB 0.867 31.265 30.300 0.164 0.000 1.003 90 R HN 0.820 nan 8.270 nan 0.000 0.459 91 T N 2.615 117.219 114.554 0.084 0.000 2.797 91 T HA 0.489 4.838 4.350 -0.001 0.000 0.279 91 T C -0.646 174.121 174.700 0.113 0.000 0.991 91 T CA -0.964 61.184 62.100 0.079 0.000 0.979 91 T CB 1.534 70.407 68.868 0.008 0.000 0.943 91 T HN 0.399 nan 8.240 nan 0.000 0.444 92 L N 2.983 124.285 121.223 0.131 0.000 2.409 92 L HA 0.653 4.993 4.340 -0.001 0.000 0.272 92 L C -0.615 176.231 176.870 -0.039 0.000 0.980 92 L CA -0.810 54.053 54.840 0.039 0.000 0.826 92 L CB 1.646 43.676 42.059 -0.049 0.000 1.268 92 L HN 1.070 nan 8.230 nan 0.000 0.407 93 C N 6.623 125.891 119.300 -0.053 0.000 2.256 93 C HA 0.363 4.823 4.460 -0.001 0.000 0.333 93 C C 1.884 176.836 174.990 -0.062 0.000 1.183 93 C CA -0.591 58.399 59.018 -0.046 0.000 1.692 93 C CB -1.526 26.194 27.740 -0.034 0.000 2.274 93 C HN 0.919 nan 8.230 nan 0.000 0.509 94 I N 3.949 124.477 120.570 -0.069 0.000 2.252 94 I HA 0.235 4.404 4.170 -0.001 0.000 0.245 94 I C 1.463 177.590 176.117 0.016 0.000 1.102 94 I CA 2.068 63.341 61.300 -0.046 0.000 1.385 94 I CB -0.348 37.627 38.000 -0.042 0.000 1.064 94 I HN 0.649 nan 8.210 nan 0.000 0.414 95 G N -0.134 108.686 108.800 0.035 0.000 2.522 95 G HA2 0.323 4.283 3.960 -0.001 0.000 0.177 95 G HA3 0.323 4.283 3.960 -0.001 0.000 0.177 95 G C -0.006 174.924 174.900 0.050 0.000 1.298 95 G CA -0.178 44.954 45.100 0.053 0.000 0.670 95 G HN 0.347 nan 8.290 nan 0.000 0.664 96 Q N -0.077 119.754 119.800 0.052 0.000 2.342 96 Q HA 0.707 5.046 4.340 -0.001 0.000 0.267 96 Q C -1.118 174.899 176.000 0.029 0.000 1.038 96 Q CA -0.648 55.186 55.803 0.051 0.000 0.832 96 Q CB 2.587 31.363 28.738 0.063 0.000 1.323 96 Q HN 0.419 nan 8.270 nan 0.000 0.448 97 A N 1.471 124.297 122.820 0.011 0.000 2.943 97 A HA 0.704 5.024 4.320 -0.001 0.000 0.327 97 A C -0.408 177.142 177.584 -0.056 0.000 1.141 97 A CA -0.382 51.643 52.037 -0.020 0.000 0.773 97 A CB 0.279 19.261 19.000 -0.031 0.000 1.143 97 A HN 0.758 nan 8.150 nan 0.000 0.463 98 A N 0.698 123.484 122.820 -0.056 0.000 2.256 98 A HA 0.553 4.872 4.320 -0.001 0.000 0.276 98 A C 1.833 179.309 177.584 -0.180 0.000 1.259 98 A CA 0.598 52.569 52.037 -0.110 0.000 0.813 98 A CB -0.196 18.771 19.000 -0.055 0.000 1.200 98 A HN 1.227 nan 8.150 nan 0.000 0.506 99 S N -1.248 114.259 115.700 -0.322 0.000 2.370 99 S HA -0.126 4.343 4.470 -0.001 0.000 0.226 99 S C 2.034 176.491 174.600 -0.238 0.000 1.033 99 S CA 2.011 59.963 58.200 -0.413 0.000 1.011 99 S CB -0.668 61.965 63.200 -0.946 0.000 0.852 99 S HN 1.127 nan 8.310 nan 0.000 0.457 100 A N 0.652 123.375 122.820 -0.162 0.000 1.930 100 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 100 A C 2.334 179.882 177.584 -0.060 0.000 1.175 100 A CA 1.738 53.725 52.037 -0.083 0.000 0.627 100 A CB -1.532 17.446 19.000 -0.035 0.000 0.815 100 A HN 0.621 nan 8.150 nan 0.000 0.443 101 G N -0.541 108.225 108.800 -0.057 0.000 2.402 101 G HA2 0.035 3.995 3.960 -0.001 0.000 0.216 101 G HA3 0.035 3.995 3.960 -0.001 0.000 0.216 101 G C 1.706 176.576 174.900 -0.049 0.000 1.162 101 G CA 1.309 46.388 45.100 -0.036 0.000 0.777 101 G HN 0.770 nan 8.290 nan 0.000 0.539 102 A N 0.484 123.255 122.820 -0.082 0.000 1.930 102 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 102 A C 2.327 179.865 177.584 -0.075 0.000 1.175 102 A CA 1.593 53.579 52.037 -0.085 0.000 0.627 102 A CB -0.385 18.543 19.000 -0.120 0.000 0.815 102 A HN 0.490 nan 8.150 nan 0.000 0.443 103 L N -0.084 121.088 121.223 -0.086 0.000 2.042 103 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 103 L C 2.207 179.055 176.870 -0.036 0.000 1.076 103 L CA 1.873 56.661 54.840 -0.087 0.000 0.749 103 L CB -0.461 41.532 42.059 -0.110 0.000 0.893 103 L HN 0.403 nan 8.230 nan 0.000 0.432 104 L N -1.405 119.816 121.223 -0.003 0.000 2.027 104 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 104 L C 2.525 179.389 176.870 -0.010 0.000 1.074 104 L CA 0.941 55.799 54.840 0.031 0.000 0.745 104 L CB -0.862 41.214 42.059 0.028 0.000 0.898 104 L HN 0.352 nan 8.230 nan 0.000 0.433 105 L N 0.772 121.980 121.223 -0.026 0.000 2.013 105 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 105 L C 2.514 179.349 176.870 -0.058 0.000 1.073 105 L CA 2.231 57.048 54.840 -0.039 0.000 0.753 105 L CB -0.692 41.342 42.059 -0.042 0.000 0.890 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 A N -1.263 121.518 122.820 -0.064 0.000 2.067 106 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 106 A C 2.064 179.534 177.584 -0.190 0.000 1.156 106 A CA 0.868 52.865 52.037 -0.065 0.000 0.683 106 A CB -1.004 17.984 19.000 -0.020 0.000 0.808 106 A HN 0.523 nan 8.150 nan 0.000 0.455 107 G N -0.339 108.308 108.800 -0.255 0.000 3.141 107 G HA2 0.401 4.361 3.960 -0.001 0.000 0.218 107 G HA3 0.401 4.361 3.960 -0.001 0.000 0.218 107 G C 0.754 175.514 174.900 -0.233 0.000 1.170 107 G CA 0.460 45.262 45.100 -0.496 0.000 0.769 107 G HN 0.658 nan 8.290 nan 0.000 0.546 108 G N -0.061 108.672 108.800 -0.112 0.000 2.684 108 G HA2 0.479 4.439 3.960 -0.001 0.000 0.255 108 G HA3 0.479 4.439 3.960 -0.001 0.000 0.255 108 G C 0.486 175.387 174.900 0.001 0.000 1.219 108 G CA 0.165 45.235 45.100 -0.049 0.000 0.901 108 G HN 0.533 nan 8.290 nan 0.000 0.548 109 A N 0.049 122.875 122.820 0.010 0.000 2.498 109 A HA 0.341 4.660 4.320 -0.001 0.000 0.239 109 A C 0.758 178.363 177.584 0.035 0.000 1.068 109 A CA -0.139 51.918 52.037 0.033 0.000 0.766 109 A CB 0.082 19.095 19.000 0.022 0.000 1.003 109 A HN 0.634 nan 8.150 nan 0.000 0.497 110 K N 1.037 121.468 120.400 0.051 0.000 2.511 110 K HA 0.182 4.502 4.320 -0.001 0.000 0.277 110 K C 1.268 177.880 176.600 0.021 0.000 1.025 110 K CA 1.209 57.518 56.287 0.037 0.000 1.112 110 K CB -0.091 32.428 32.500 0.032 0.000 0.859 110 K HN 1.494 nan 8.250 nan 0.000 0.485 111 G N 2.927 111.728 108.800 0.001 0.000 2.184 111 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 111 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 111 G C 0.213 175.114 174.900 0.002 0.000 0.975 111 G CA 0.442 45.548 45.100 0.010 0.000 0.642 111 G HN 0.622 nan 8.290 nan 0.000 0.536 112 K N 0.058 120.424 120.400 -0.057 0.000 3.084 112 K HA 0.319 4.638 4.320 -0.001 0.000 0.210 112 K C 0.318 176.756 176.600 -0.269 0.000 1.137 112 K CA -0.337 55.936 56.287 -0.022 0.000 1.010 112 K CB 0.728 33.285 32.500 0.097 0.000 0.806 112 K HN 0.301 nan 8.250 nan 0.000 0.460 113 R N 0.960 121.061 120.500 -0.665 0.000 2.513 113 R HA 0.430 4.769 4.340 -0.001 0.000 0.301 113 R C -0.608 175.178 176.300 -0.856 0.000 0.968 113 R CA -0.711 55.079 56.100 -0.517 0.000 0.872 113 R CB 1.430 31.587 30.300 -0.238 0.000 1.177 113 R HN 0.169 nan 8.270 nan 0.000 0.444 114 H N 0.277 119.257 119.070 -0.150 0.000 2.990 114 H HA 0.559 5.115 4.556 -0.001 0.000 0.343 114 H C -0.557 174.612 175.328 -0.265 0.000 1.270 114 H CA -0.925 54.924 56.048 -0.331 0.000 1.118 114 H CB 2.093 31.454 29.762 -0.667 0.000 1.861 114 H HN 0.804 nan 8.280 nan 0.000 0.544 115 C N 0.140 119.334 119.300 -0.177 0.000 3.323 115 C HA 0.749 5.208 4.460 -0.001 0.000 0.324 115 C C -0.592 174.312 174.990 -0.143 0.000 1.428 115 C CA -0.939 58.002 59.018 -0.129 0.000 1.368 115 C CB 0.554 28.243 27.740 -0.085 0.000 1.731 115 C HN 0.670 nan 8.230 nan 0.000 0.455 116 L N 1.052 122.230 121.223 -0.074 0.000 2.416 116 L HA 0.435 4.774 4.340 -0.001 0.000 0.262 116 L C -1.465 175.362 176.870 -0.073 0.000 1.093 116 L CA -1.758 53.057 54.840 -0.040 0.000 0.801 116 L CB 1.315 43.375 42.059 0.002 0.000 1.191 116 L HN 0.467 nan 8.230 nan 0.000 0.459 117 P HA -0.095 nan 4.420 nan 0.000 0.222 117 P C 0.402 177.459 177.300 -0.405 0.000 1.147 117 P CA 1.395 64.331 63.100 -0.274 0.000 0.790 117 P CB 0.127 31.608 31.700 -0.365 0.000 0.780 118 H N -2.523 116.547 119.070 -0.001 0.000 2.528 118 H HA 0.295 4.851 4.556 -0.001 0.000 0.282 118 H C 0.370 175.699 175.328 0.001 0.000 1.097 118 H CA -0.276 55.771 56.048 -0.002 0.000 1.121 118 H CB -0.078 29.684 29.762 0.000 0.000 1.590 118 H HN -0.067 nan 8.280 nan 0.000 0.553 119 S N 0.667 116.398 115.700 0.052 0.000 2.566 119 S HA 0.080 4.549 4.470 -0.001 0.000 0.280 119 S C 0.520 175.147 174.600 0.045 0.000 1.343 119 S CA -0.103 58.119 58.200 0.038 0.000 1.036 119 S CB 0.769 63.968 63.200 -0.002 0.000 0.866 119 S HN 0.416 nan 8.310 nan 0.000 0.526 120 S N 2.353 118.089 115.700 0.059 0.000 2.530 120 S HA 0.589 5.058 4.470 -0.001 0.000 0.322 120 S C -0.446 174.198 174.600 0.074 0.000 1.085 120 S CA -0.708 57.548 58.200 0.094 0.000 1.096 120 S CB 0.303 63.585 63.200 0.137 0.000 0.988 120 S HN 0.407 nan 8.310 nan 0.000 0.466 124 H N 1.824 120.838 119.070 -0.092 0.000 3.003 124 H HA 0.458 5.014 4.556 -0.001 0.000 0.327 124 H C -1.545 173.749 175.328 -0.057 0.000 1.353 124 H CA -0.648 55.357 56.048 -0.073 0.000 1.142 124 H CB 0.624 30.341 29.762 -0.076 0.000 1.864 124 H HN 0.853 nan 8.280 nan 0.000 0.529 125 Q N 1.063 120.997 119.800 0.224 0.000 2.524 125 Q HA 0.431 4.770 4.340 -0.001 0.000 0.246 125 Q C 0.120 176.236 176.000 0.194 0.000 1.063 125 Q CA -0.499 55.382 55.803 0.131 0.000 0.945 125 Q CB 0.942 29.707 28.738 0.045 0.000 1.292 125 Q HN 0.681 nan 8.270 nan 0.000 0.518 126 V N -0.202 119.771 119.914 0.097 0.000 3.139 126 V HA 0.240 4.359 4.120 -0.001 0.000 0.307 126 V C -0.116 176.010 176.094 0.053 0.000 1.095 126 V CA -0.318 62.034 62.300 0.087 0.000 1.160 126 V CB -0.160 31.688 31.823 0.043 0.000 1.003 126 V HN 0.682 nan 8.190 nan 0.000 0.489 127 L N 3.134 124.388 121.223 0.050 0.000 2.319 127 L HA 1.000 5.339 4.340 -0.001 0.000 0.267 127 L C 0.519 177.407 176.870 0.030 0.000 1.011 127 L CA 0.107 54.956 54.840 0.015 0.000 0.818 127 L CB 1.954 44.011 42.059 -0.004 0.000 1.316 127 L HN 1.122 nan 8.230 nan 0.000 0.432 128 G N -0.337 108.479 108.800 0.027 0.000 2.490 128 G HA2 0.694 4.654 3.960 -0.001 0.000 0.308 128 G HA3 0.694 4.654 3.960 -0.001 0.000 0.308 128 G C -1.381 173.546 174.900 0.045 0.000 1.286 128 G CA -0.051 45.075 45.100 0.044 0.000 0.825 128 G HN 0.942 nan 8.290 nan 0.000 0.479 129 G N -1.919 106.922 108.800 0.069 0.000 2.429 129 G HA2 0.608 4.568 3.960 -0.001 0.000 0.300 129 G HA3 0.608 4.568 3.960 -0.001 0.000 0.300 129 G C -2.260 172.710 174.900 0.117 0.000 1.598 129 G CA -0.194 44.948 45.100 0.069 0.000 0.863 129 G HN 1.578 nan 8.290 nan 0.000 0.614 130 Y N 0.213 120.479 120.300 -0.057 0.000 2.625 130 Y HA 0.802 5.352 4.550 -0.000 0.000 0.338 130 Y C -0.883 174.960 175.900 -0.094 0.000 1.123 130 Y CA -0.830 57.195 58.100 -0.126 0.000 1.046 130 Y CB 2.534 40.871 38.460 -0.205 0.000 1.299 130 Y HN 0.726 nan 8.280 nan 0.000 0.464 131 Q N 2.662 121.853 119.800 -1.015 0.000 2.271 131 Q HA 0.645 4.985 4.340 -0.001 0.000 0.268 131 Q C -0.931 174.609 176.000 -0.766 0.000 1.021 131 Q CA -0.112 55.326 55.803 -0.609 0.000 0.802 131 Q CB 2.092 30.611 28.738 -0.365 0.000 1.282 131 Q HN 1.151 nan 8.270 nan 0.000 0.431 132 G N 1.923 110.565 108.800 -0.263 0.000 2.368 132 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.269 132 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.269 132 G C -1.437 173.511 174.900 0.081 0.000 1.291 132 G CA -0.939 44.117 45.100 -0.075 0.000 0.903 132 G HN 0.525 nan 8.290 nan 0.000 0.483 133 Q N 0.114 119.986 119.800 0.120 0.000 2.395 133 Q HA 0.351 4.691 4.340 -0.001 0.000 0.271 133 Q C 1.742 177.814 176.000 0.120 0.000 1.026 133 Q CA 0.364 56.226 55.803 0.099 0.000 0.900 133 Q CB 1.052 29.840 28.738 0.084 0.000 1.266 133 Q HN 0.906 nan 8.270 nan 0.000 0.430 134 G N 1.626 110.473 108.800 0.077 0.000 2.513 134 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.219 134 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.219 134 G C 1.233 176.169 174.900 0.060 0.000 1.160 134 G CA 1.538 46.677 45.100 0.066 0.000 0.767 134 G HN 0.644 nan 8.290 nan 0.000 0.571 135 T N 1.091 115.675 114.554 0.050 0.000 2.665 135 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 135 T C 1.976 176.694 174.700 0.030 0.000 1.035 135 T CA 1.691 63.811 62.100 0.033 0.000 1.151 135 T CB -0.317 68.569 68.868 0.029 0.000 0.862 135 T HN 0.266 nan 8.240 nan 0.000 0.438 136 D N 0.598 121.037 120.400 0.065 0.000 2.149 136 D HA 0.075 4.715 4.640 -0.001 0.000 0.201 136 D C 2.109 178.371 176.300 -0.062 0.000 0.972 136 D CA 0.507 54.530 54.000 0.037 0.000 0.835 136 D CB -0.345 40.550 40.800 0.158 0.000 0.966 136 D HN 0.362 nan 8.370 nan 0.000 0.476 137 I N 1.156 121.769 120.570 0.072 0.000 2.226 137 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 137 I C 2.312 178.444 176.117 0.026 0.000 1.100 137 I CA 0.977 62.334 61.300 0.094 0.000 1.374 137 I CB -0.069 38.028 38.000 0.161 0.000 1.057 137 I HN -0.069 nan 8.210 nan 0.000 0.413 138 Q N 0.307 120.116 119.800 0.014 0.000 2.167 138 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 138 Q C 2.284 178.258 176.000 -0.042 0.000 0.970 138 Q CA 1.517 57.316 55.803 -0.006 0.000 0.855 138 Q CB -0.288 28.447 28.738 -0.004 0.000 0.911 138 Q HN 0.575 nan 8.270 nan 0.000 0.438 139 I N 0.114 120.638 120.570 -0.077 0.000 2.252 139 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 139 I C 2.278 178.247 176.117 -0.246 0.000 1.102 139 I CA 1.042 62.245 61.300 -0.163 0.000 1.385 139 I CB -0.315 37.562 38.000 -0.205 0.000 1.064 139 I HN 0.277 nan 8.210 nan 0.000 0.414 140 H N 0.325 119.240 119.070 -0.259 0.000 2.428 140 H HA 0.031 4.587 4.556 -0.001 0.000 0.296 140 H C 2.320 177.582 175.328 -0.110 0.000 1.062 140 H CA 1.254 57.161 56.048 -0.234 0.000 1.350 140 H CB 0.125 29.627 29.762 -0.433 0.000 1.403 140 H HN 0.345 nan 8.280 nan 0.000 0.533 141 A N 1.516 124.348 122.820 0.020 0.000 1.930 141 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 141 A C 2.308 179.887 177.584 -0.009 0.000 1.175 141 A CA 1.156 53.204 52.037 0.018 0.000 0.627 141 A CB -0.190 18.822 19.000 0.020 0.000 0.815 141 A HN 0.267 nan 8.150 nan 0.000 0.443 142 K N -1.021 119.358 120.400 -0.035 0.000 2.097 142 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 142 K C 2.306 178.877 176.600 -0.048 0.000 1.050 142 K CA 1.448 57.710 56.287 -0.042 0.000 0.938 142 K CB -0.059 32.408 32.500 -0.055 0.000 0.718 142 K HN 0.471 nan 8.250 nan 0.000 0.442 143 Q N 0.671 120.429 119.800 -0.071 0.000 2.172 143 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 143 Q C 1.662 177.646 176.000 -0.027 0.000 0.964 143 Q CA 1.788 57.550 55.803 -0.067 0.000 0.855 143 Q CB -0.194 28.472 28.738 -0.119 0.000 0.918 143 Q HN 0.142 nan 8.270 nan 0.000 0.444 144 T N 0.296 114.847 114.554 -0.006 0.000 2.746 144 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 144 T C 1.518 176.219 174.700 0.001 0.000 1.039 144 T CA 1.410 63.517 62.100 0.011 0.000 1.142 144 T CB -0.257 68.628 68.868 0.028 0.000 0.866 144 T HN 0.327 nan 8.240 nan 0.000 0.444 145 Q N 1.546 121.343 119.800 -0.005 0.000 2.096 145 Q HA -0.091 4.249 4.340 -0.001 0.000 0.204 145 Q C 2.257 178.250 176.000 -0.012 0.000 0.982 145 Q CA 1.689 57.487 55.803 -0.008 0.000 0.850 145 Q CB -0.279 28.453 28.738 -0.011 0.000 0.901 145 Q HN 0.528 nan 8.270 nan 0.000 0.422 146 R N -0.866 119.624 120.500 -0.018 0.000 2.070 146 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 146 R C 2.027 178.317 176.300 -0.017 0.000 1.137 146 R CA 1.714 57.802 56.100 -0.020 0.000 0.945 146 R CB -0.464 29.821 30.300 -0.026 0.000 0.845 146 R HN 0.236 nan 8.270 nan 0.000 0.430 147 V N 0.691 120.596 119.914 -0.014 0.000 2.332 147 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 147 V C 2.465 178.551 176.094 -0.014 0.000 1.055 147 V CA 2.146 64.439 62.300 -0.012 0.000 1.038 147 V CB -0.663 31.159 31.823 -0.003 0.000 0.651 147 V HN 0.525 nan 8.190 nan 0.000 0.450 148 S N -0.361 115.334 115.700 -0.008 0.000 2.370 148 S HA -0.258 4.211 4.470 -0.001 0.000 0.226 148 S C 1.771 176.361 174.600 -0.015 0.000 1.033 148 S CA 1.996 60.192 58.200 -0.007 0.000 1.011 148 S CB -0.471 62.728 63.200 -0.001 0.000 0.852 148 S HN 0.676 nan 8.310 nan 0.000 0.457 149 D N 0.966 121.356 120.400 -0.016 0.000 2.097 149 D HA -0.094 4.546 4.640 -0.001 0.000 0.195 149 D C 2.257 178.541 176.300 -0.026 0.000 0.989 149 D CA 1.090 55.079 54.000 -0.019 0.000 0.827 149 D CB -0.590 40.200 40.800 -0.017 0.000 0.966 149 D HN 0.596 nan 8.370 nan 0.000 0.456 150 Q N -0.074 119.708 119.800 -0.030 0.000 2.152 150 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 150 Q C 2.241 178.200 176.000 -0.069 0.000 0.985 150 Q CA 0.774 56.552 55.803 -0.043 0.000 0.863 150 Q CB -0.154 28.560 28.738 -0.040 0.000 0.904 150 Q HN 0.199 nan 8.270 nan 0.000 0.422 151 L N 1.210 122.394 121.223 -0.065 0.000 2.056 151 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 151 L C 1.593 178.426 176.870 -0.061 0.000 1.078 151 L CA 1.709 56.501 54.840 -0.081 0.000 0.749 151 L CB -0.537 41.486 42.059 -0.060 0.000 0.901 151 L HN 0.118 nan 8.230 nan 0.000 0.433 152 N N -0.289 118.388 118.700 -0.037 0.000 2.166 152 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 152 N C 1.835 177.334 175.510 -0.018 0.000 1.019 152 N CA 1.552 54.589 53.050 -0.022 0.000 0.856 152 N CB -0.279 38.198 38.487 -0.017 0.000 0.993 152 N HN 0.566 nan 8.380 nan 0.000 0.426 153 Q N 0.461 120.246 119.800 -0.026 0.000 2.084 153 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 153 Q C 2.175 178.168 176.000 -0.013 0.000 0.978 153 Q CA 0.965 56.757 55.803 -0.020 0.000 0.844 153 Q CB -0.061 28.665 28.738 -0.020 0.000 0.898 153 Q HN 0.383 nan 8.270 nan 0.000 0.426 154 I N 0.305 120.849 120.570 -0.043 0.000 2.179 154 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 154 I C 2.068 178.230 176.117 0.075 0.000 1.088 154 I CA 1.072 62.351 61.300 -0.035 0.000 1.357 154 I CB -0.224 37.598 38.000 -0.298 0.000 1.051 154 I HN 0.206 nan 8.210 nan 0.000 0.409 155 L N 0.445 121.681 121.223 0.021 0.000 2.046 155 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 155 L C 2.879 179.807 176.870 0.097 0.000 1.077 155 L CA 1.248 56.133 54.840 0.074 0.000 0.747 155 L CB -0.792 41.298 42.059 0.051 0.000 0.896 155 L HN 0.235 nan 8.230 nan 0.000 0.432 156 A N 0.476 123.326 122.820 0.049 0.000 1.865 156 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 156 A C 2.396 179.983 177.584 0.006 0.000 1.191 156 A CA 2.286 54.334 52.037 0.018 0.000 0.623 156 A CB -0.612 18.385 19.000 -0.005 0.000 0.826 156 A HN 0.364 nan 8.150 nan 0.000 0.444 157 K N -1.338 119.059 120.400 -0.005 0.000 2.059 157 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 157 K C 1.903 178.421 176.600 -0.136 0.000 1.050 157 K CA 1.990 58.225 56.287 -0.086 0.000 0.927 157 K CB -0.347 32.079 32.500 -0.124 0.000 0.714 157 K HN 0.709 nan 8.250 nan 0.000 0.447 158 H N -1.142 117.951 119.070 0.038 0.000 2.544 158 H HA 0.002 4.557 4.556 -0.001 0.000 0.269 158 H C 1.910 177.258 175.328 0.033 0.000 0.970 158 H CA 1.606 57.683 56.048 0.047 0.000 1.219 158 H CB 0.493 30.299 29.762 0.075 0.000 1.421 158 H HN 0.521 nan 8.280 nan 0.000 0.555 159 T N -3.855 110.771 114.554 0.121 0.000 3.015 159 T HA 0.236 4.585 4.350 -0.001 0.000 0.250 159 T C 1.805 176.499 174.700 -0.009 0.000 1.057 159 T CA 0.797 62.942 62.100 0.075 0.000 1.066 159 T CB 0.469 69.403 68.868 0.111 0.000 0.959 159 T HN 0.387 nan 8.240 nan 0.000 0.488 160 G N 1.620 110.405 108.800 -0.025 0.000 2.176 160 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 160 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 160 G C 0.122 174.973 174.900 -0.083 0.000 0.979 160 G CA 0.072 45.140 45.100 -0.053 0.000 0.641 160 G HN 0.603 nan 8.290 nan 0.000 0.530 161 K N 1.051 121.385 120.400 -0.110 0.000 2.138 161 K HA 0.342 4.661 4.320 -0.001 0.000 0.251 161 K C 0.111 176.662 176.600 -0.081 0.000 1.015 161 K CA -0.551 55.649 56.287 -0.146 0.000 0.917 161 K CB 0.494 32.846 32.500 -0.245 0.000 1.021 161 K HN 0.183 nan 8.250 nan 0.000 0.485 162 D N 1.183 121.538 120.400 -0.076 0.000 2.362 162 D HA 0.035 4.675 4.640 -0.001 0.000 0.242 162 D C 1.656 177.935 176.300 -0.035 0.000 1.132 162 D CA -0.018 53.953 54.000 -0.048 0.000 0.907 162 D CB 0.772 41.546 40.800 -0.044 0.000 1.195 162 D HN 0.350 nan 8.370 nan 0.000 0.429 163 I N 1.049 121.604 120.570 -0.026 0.000 2.286 163 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 163 I C 1.742 177.848 176.117 -0.019 0.000 1.115 163 I CA 1.316 62.605 61.300 -0.018 0.000 1.392 163 I CB -0.028 37.962 38.000 -0.017 0.000 1.065 163 I HN 0.317 nan 8.210 nan 0.000 0.418 164 E N 0.193 120.380 120.200 -0.022 0.000 2.204 164 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 164 E C 2.045 178.630 176.600 -0.025 0.000 0.989 164 E CA 0.707 57.094 56.400 -0.021 0.000 0.824 164 E CB -0.157 29.531 29.700 -0.020 0.000 0.756 164 E HN 0.293 nan 8.360 nan 0.000 0.477 165 R N 0.310 120.792 120.500 -0.029 0.000 2.080 165 R HA 0.024 4.363 4.340 -0.001 0.000 0.222 165 R C 1.796 178.086 176.300 -0.017 0.000 1.107 165 R CA 0.844 56.924 56.100 -0.033 0.000 0.980 165 R CB -0.549 29.717 30.300 -0.057 0.000 0.879 165 R HN 0.063 nan 8.270 nan 0.000 0.439 166 V N 1.290 121.205 119.914 0.001 0.000 2.358 166 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 166 V C 2.298 178.381 176.094 -0.018 0.000 1.047 166 V CA 2.214 64.533 62.300 0.032 0.000 1.035 166 V CB -0.538 31.313 31.823 0.046 0.000 0.658 166 V HN 0.516 nan 8.190 nan 0.000 0.452 167 E N 0.470 120.656 120.200 -0.022 0.000 2.058 167 E HA -0.308 4.041 4.350 -0.001 0.000 0.194 167 E C 2.318 178.894 176.600 -0.040 0.000 0.997 167 E CA 1.867 58.251 56.400 -0.027 0.000 0.801 167 E CB -0.149 29.538 29.700 -0.020 0.000 0.746 167 E HN 0.579 nan 8.360 nan 0.000 0.450 168 K N 0.158 120.531 120.400 -0.045 0.000 2.057 168 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 168 K C 1.584 178.123 176.600 -0.102 0.000 1.049 168 K CA 1.881 58.135 56.287 -0.054 0.000 0.931 168 K CB -0.002 32.473 32.500 -0.042 0.000 0.714 168 K HN 0.086 nan 8.250 nan 0.000 0.440 169 D N 0.088 120.387 120.400 -0.168 0.000 2.178 169 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 169 D C 1.622 177.713 176.300 -0.347 0.000 0.974 169 D CA 1.720 55.477 54.000 -0.406 0.000 0.841 169 D CB -0.129 40.334 40.800 -0.562 0.000 0.953 169 D HN 0.483 nan 8.370 nan 0.000 0.478 170 T N -1.982 112.471 114.554 -0.169 0.000 3.144 170 T HA 0.007 4.357 4.350 -0.001 0.000 0.249 170 T C 1.379 176.071 174.700 -0.014 0.000 1.089 170 T CA -0.125 61.932 62.100 -0.071 0.000 0.989 170 T CB -0.066 68.778 68.868 -0.039 0.000 0.992 170 T HN 0.040 nan 8.240 nan 0.000 0.540 171 N N 1.392 120.073 118.700 -0.031 0.000 2.094 171 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 171 N C 0.644 176.156 175.510 0.004 0.000 1.023 171 N CA 0.872 53.916 53.050 -0.010 0.000 0.857 171 N CB 0.166 38.645 38.487 -0.013 0.000 1.013 171 N HN 0.505 nan 8.380 nan 0.000 0.426 172 R N -0.002 120.511 120.500 0.022 0.000 2.912 172 R HA 0.224 4.563 4.340 -0.001 0.000 0.262 172 R C -1.201 175.146 176.300 0.078 0.000 1.057 172 R CA -0.847 55.275 56.100 0.038 0.000 0.981 172 R CB 0.748 31.078 30.300 0.050 0.000 1.201 172 R HN 0.030 nan 8.270 nan 0.000 0.484 173 D N 1.420 121.861 120.400 0.068 0.000 2.531 173 D HA -0.078 4.562 4.640 -0.001 0.000 0.239 173 D C -0.977 175.369 176.300 0.075 0.000 1.144 173 D CA 1.167 55.191 54.000 0.040 0.000 0.869 173 D CB 0.171 40.984 40.800 0.022 0.000 1.160 173 D HN 0.266 nan 8.370 nan 0.000 0.484 174 Y N 3.636 123.815 120.300 -0.202 0.000 2.402 174 Y HA 0.322 4.872 4.550 -0.001 0.000 0.325 174 Y C -1.412 174.347 175.900 -0.235 0.000 1.009 174 Y CA -1.055 56.967 58.100 -0.131 0.000 1.278 174 Y CB 0.167 38.554 38.460 -0.121 0.000 1.105 174 Y HN 0.157 nan 8.280 nan 0.000 0.476 175 F N 5.977 125.744 119.950 -0.304 0.000 2.384 175 F HA 0.560 5.086 4.527 -0.001 0.000 0.338 175 F C -0.709 174.824 175.800 -0.444 0.000 1.103 175 F CA -0.401 57.433 58.000 -0.277 0.000 1.157 175 F CB 0.969 39.874 39.000 -0.157 0.000 1.167 175 F HN 0.269 nan 8.300 nan 0.000 0.529 176 L N 2.065 123.210 121.223 -0.130 0.000 2.385 176 L HA 0.459 4.798 4.340 -0.001 0.000 0.273 176 L C 0.148 176.990 176.870 -0.045 0.000 0.990 176 L CA -0.748 53.996 54.840 -0.160 0.000 0.821 176 L CB 2.107 44.058 42.059 -0.179 0.000 1.279 176 L HN 0.689 nan 8.230 nan 0.000 0.412 177 T N -0.791 113.738 114.554 -0.042 0.000 2.856 177 T HA 0.218 4.568 4.350 -0.001 0.000 0.306 177 T C -1.891 172.794 174.700 -0.026 0.000 1.062 177 T CA -1.302 60.784 62.100 -0.024 0.000 1.083 177 T CB 0.775 69.629 68.868 -0.024 0.000 0.984 177 T HN 0.388 nan 8.240 nan 0.000 0.542 178 P HA -0.119 nan 4.420 nan 0.000 0.217 178 P C 1.224 178.508 177.300 -0.028 0.000 1.151 178 P CA 1.185 64.261 63.100 -0.040 0.000 0.849 178 P CB 0.041 31.704 31.700 -0.062 0.000 0.787 179 E N -0.546 119.641 120.200 -0.022 0.000 2.107 179 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 179 E C 1.901 178.511 176.600 0.016 0.000 0.982 179 E CA 1.010 57.407 56.400 -0.006 0.000 0.809 179 E CB -0.606 29.090 29.700 -0.007 0.000 0.756 179 E HN 0.414 nan 8.360 nan 0.000 0.459 180 E N 0.012 120.222 120.200 0.016 0.000 2.208 180 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 180 E C 1.898 178.551 176.600 0.088 0.000 0.988 180 E CA 0.733 57.163 56.400 0.049 0.000 0.828 180 E CB -0.010 29.698 29.700 0.013 0.000 0.763 180 E HN 0.256 nan 8.360 nan 0.000 0.478 181 A N 0.768 123.613 122.820 0.041 0.000 1.897 181 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 181 A C 2.439 180.071 177.584 0.080 0.000 1.181 181 A CA 0.730 52.799 52.037 0.053 0.000 0.620 181 A CB -0.459 18.537 19.000 -0.007 0.000 0.821 181 A HN 0.093 nan 8.150 nan 0.000 0.443 182 V N 0.493 120.431 119.914 0.039 0.000 2.287 182 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 182 V C 2.620 178.749 176.094 0.058 0.000 1.053 182 V CA 2.508 64.827 62.300 0.031 0.000 1.027 182 V CB -0.782 31.047 31.823 0.008 0.000 0.646 182 V HN 0.803 nan 8.190 nan 0.000 0.447 183 E N -0.284 119.959 120.200 0.073 0.000 2.153 183 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 183 E C 2.013 178.673 176.600 0.099 0.000 0.988 183 E CA 1.660 58.105 56.400 0.074 0.000 0.811 183 E CB -0.494 29.253 29.700 0.077 0.000 0.746 183 E HN 0.693 nan 8.360 nan 0.000 0.466 184 Y N -0.616 119.703 120.300 0.032 0.000 2.395 184 Y HA 0.107 4.657 4.550 -0.001 0.000 0.293 184 Y C 1.527 177.444 175.900 0.029 0.000 1.123 184 Y CA 1.644 59.772 58.100 0.046 0.000 1.227 184 Y CB 0.430 38.938 38.460 0.079 0.000 1.012 184 Y HN 0.222 nan 8.280 nan 0.000 0.552 185 G N -0.643 108.254 108.800 0.162 0.000 2.159 185 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.227 185 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.227 185 G C 0.860 175.838 174.900 0.131 0.000 0.986 185 G CA 0.333 45.490 45.100 0.095 0.000 0.651 185 G HN 0.388 nan 8.290 nan 0.000 0.523 186 L N 0.107 121.434 121.223 0.175 0.000 2.156 186 L HA 0.295 4.635 4.340 -0.001 0.000 0.208 186 L C 1.720 178.603 176.870 0.022 0.000 1.095 186 L CA 1.687 56.588 54.840 0.101 0.000 0.770 186 L CB -0.210 41.886 42.059 0.063 0.000 0.914 186 L HN 0.648 nan 8.230 nan 0.000 0.439 187 I N -6.224 114.345 120.570 -0.001 0.000 3.042 187 I HA 0.339 4.508 4.170 -0.001 0.000 0.310 187 I C -0.192 175.880 176.117 -0.076 0.000 1.117 187 I CA -0.811 60.444 61.300 -0.075 0.000 1.003 187 I CB 1.725 39.663 38.000 -0.104 0.000 1.228 187 I HN -0.222 nan 8.210 nan 0.000 0.443 188 D N 1.287 121.596 120.400 -0.153 0.000 2.277 188 D HA 0.080 4.720 4.640 -0.001 0.000 0.209 188 D C 0.478 176.753 176.300 -0.043 0.000 0.970 188 D CA 1.090 55.033 54.000 -0.095 0.000 0.874 188 D CB 0.606 41.335 40.800 -0.118 0.000 0.982 188 D HN 0.721 nan 8.370 nan 0.000 0.504 189 S N -0.487 115.179 115.700 -0.058 0.000 2.611 189 S HA 0.560 5.030 4.470 -0.001 0.000 0.268 189 S C -1.124 173.389 174.600 -0.145 0.000 1.156 189 S CA -0.956 57.236 58.200 -0.014 0.000 0.817 189 S CB 1.464 64.727 63.200 0.106 0.000 1.122 189 S HN -0.005 nan 8.310 nan 0.000 0.466 190 I N 1.264 121.743 120.570 -0.151 0.000 2.441 190 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 190 I C -1.341 174.686 176.117 -0.151 0.000 0.994 190 I CA -0.702 60.472 61.300 -0.210 0.000 1.144 190 I CB 1.303 39.247 38.000 -0.092 0.000 1.314 190 I HN 0.477 nan 8.210 nan 0.000 0.445 191 F N 4.665 124.598 119.950 -0.028 0.000 2.411 191 F HA 0.356 4.882 4.527 -0.001 0.000 0.352 191 F C 1.031 176.799 175.800 -0.052 0.000 1.123 191 F CA -1.226 56.740 58.000 -0.057 0.000 1.044 191 F CB 1.284 40.226 39.000 -0.097 0.000 1.135 191 F HN 0.409 nan 8.300 nan 0.000 0.461 192 K N 1.992 122.475 120.400 0.139 0.000 2.057 192 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 192 K C -0.381 176.256 176.600 0.063 0.000 1.050 192 K CA 1.716 58.041 56.287 0.063 0.000 0.935 192 K CB 0.154 32.675 32.500 0.035 0.000 0.715 192 K HN 0.704 nan 8.250 nan 0.000 0.439 193 E N -0.913 119.317 120.200 0.050 0.000 2.429 193 E HA 0.329 4.679 4.350 -0.001 0.000 0.276 193 E C -1.425 175.123 176.600 -0.087 0.000 0.953 193 E CA -1.053 55.345 56.400 -0.003 0.000 0.787 193 E CB 1.451 31.144 29.700 -0.012 0.000 1.307 193 E HN 0.082 nan 8.360 nan 0.000 0.458 194 R N 2.259 122.681 120.500 -0.130 0.000 2.522 194 R HA 0.142 4.482 4.340 -0.001 0.000 0.284 194 R C -1.694 174.435 176.300 -0.286 0.000 1.032 194 R CA -0.793 55.148 56.100 -0.266 0.000 1.049 194 R CB 0.151 30.349 30.300 -0.170 0.000 0.956 194 R HN 0.400 nan 8.270 nan 0.000 0.422 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.902 63.100 -0.329 0.000 0.800 195 P CB 0.000 31.421 31.700 -0.466 0.000 0.726