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 2o20_1_B DATA FIRST_RESID 58 DATA SEQUENCE LASKRTTTVG VILPTITSTY FAAITRGVDD IASMYKYNMI LANSDNDVEK DATA SEQUENCE EEKVLETFLS KQVDGIVYMG SSLDEKIRTS LKNSRTPVVL VGTIDGDKEI DATA SEQUENCE PSVNIDYHLA AYQSTKKLID SGNKKIAYIM GSLKDVENTE RMVGYQEALL DATA SEQUENCE EANIEFDENL VFEGNYSYEQ GKALAERLLE RGATSAVVSH DTVAVGLLSA DATA SEQUENCE MMDKGVKVPE DFEIISGANS PITQYTYPTL TSVNQPLYDL GAVAMRLLTK DATA SEQUENCE LMLKEDVEQN QLVLDHEIFS RRSTK 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 58 L HA 0.000 nan 4.340 nan 0.000 0.249 58 L C 0.000 176.871 176.870 0.002 0.000 1.165 58 L CA 0.000 54.841 54.840 0.002 0.000 0.813 58 L CB 0.000 42.060 42.059 0.002 0.000 0.961 59 A N 0.848 123.669 122.820 0.002 0.000 2.332 59 A HA 0.845 5.165 4.320 0.000 0.000 0.258 59 A C 1.138 178.723 177.584 0.003 0.000 1.087 59 A CA 0.374 52.413 52.037 0.003 0.000 0.802 59 A CB 0.498 19.500 19.000 0.003 0.000 1.042 59 A HN 2.276 nan 8.150 nan 0.000 0.489 60 S N 1.214 116.917 115.700 0.005 0.000 2.573 60 S HA 0.181 4.651 4.470 0.000 0.000 0.277 60 S C 0.221 174.822 174.600 0.002 0.000 1.346 60 S CA -0.131 58.072 58.200 0.006 0.000 1.034 60 S CB 0.265 63.472 63.200 0.012 0.000 0.879 60 S HN 0.788 nan 8.310 nan 0.000 0.528 61 K N 0.716 121.115 120.400 -0.001 0.000 2.414 61 K HA 0.069 4.389 4.320 0.000 0.000 0.272 61 K C 0.536 177.132 176.600 -0.006 0.000 0.993 61 K CA -0.487 55.795 56.287 -0.008 0.000 0.964 61 K CB 0.336 32.826 32.500 -0.016 0.000 0.925 61 K HN 0.672 nan 8.250 nan 0.000 0.487 62 R N 1.802 122.295 120.500 -0.012 0.000 2.587 62 R HA -0.076 4.264 4.340 0.000 0.000 0.268 62 R C -0.755 175.537 176.300 -0.014 0.000 0.978 62 R CA 0.882 56.975 56.100 -0.013 0.000 1.097 62 R CB -0.139 30.147 30.300 -0.022 0.000 0.917 62 R HN 0.608 nan 8.270 nan 0.000 0.414 63 T N 4.494 119.049 114.554 0.003 0.000 2.905 63 T HA -0.024 4.326 4.350 0.000 0.000 0.299 63 T C -0.020 174.662 174.700 -0.029 0.000 1.024 63 T CA 0.435 62.548 62.100 0.021 0.000 1.151 63 T CB 0.147 69.046 68.868 0.051 0.000 0.987 63 T HN 0.598 nan 8.240 nan 0.000 0.535 64 T N 4.405 118.910 114.554 -0.081 0.000 2.934 64 T HA 0.180 4.530 4.350 0.000 0.000 0.306 64 T C 0.491 175.059 174.700 -0.220 0.000 1.042 64 T CA 0.210 62.143 62.100 -0.280 0.000 1.145 64 T CB 0.186 68.618 68.868 -0.727 0.000 0.982 64 T HN 0.594 nan 8.240 nan 0.000 0.544 65 T N 3.327 117.752 114.554 -0.215 0.000 2.881 65 T HA 0.464 4.815 4.350 0.000 0.000 0.291 65 T C -0.406 174.176 174.700 -0.197 0.000 0.990 65 T CA -0.596 61.413 62.100 -0.151 0.000 0.976 65 T CB 1.175 69.969 68.868 -0.122 0.000 0.970 65 T HN 0.339 nan 8.240 nan 0.000 0.438 66 V N 2.743 122.561 119.914 -0.161 0.000 2.370 66 V HA 0.683 4.803 4.120 0.000 0.000 0.283 66 V C 0.867 176.792 176.094 -0.280 0.000 1.023 66 V CA -0.835 61.361 62.300 -0.173 0.000 0.857 66 V CB 1.517 33.307 31.823 -0.055 0.000 0.985 66 V HN 1.010 nan 8.190 nan 0.000 0.443 67 G N 3.627 112.143 108.800 -0.474 0.000 2.339 67 G HA2 0.541 4.501 3.960 0.000 0.000 0.287 67 G HA3 0.541 4.501 3.960 0.000 0.000 0.287 67 G C -0.773 173.990 174.900 -0.228 0.000 1.163 67 G CA -0.254 44.283 45.100 -0.938 0.000 0.872 67 G HN 0.580 nan 8.290 nan 0.000 0.464 68 V N 4.187 124.117 119.914 0.026 0.000 2.444 68 V HA 0.403 4.523 4.120 0.000 0.000 0.294 68 V C -0.106 176.131 176.094 0.239 0.000 1.022 68 V CA -0.600 61.788 62.300 0.147 0.000 0.850 68 V CB 1.411 33.270 31.823 0.060 0.000 0.992 68 V HN 0.640 nan 8.190 nan 0.000 0.426 69 I N 6.640 127.308 120.570 0.162 0.000 2.378 69 I HA 0.660 4.830 4.170 0.000 0.000 0.291 69 I C -0.471 175.516 176.117 -0.216 0.000 0.992 69 I CA -0.577 60.723 61.300 -0.000 0.000 1.154 69 I CB 1.538 39.539 38.000 0.001 0.000 1.315 69 I HN 0.564 nan 8.210 nan 0.000 0.448 70 L N 3.865 124.931 121.223 -0.261 0.000 2.424 70 L HA 0.642 4.982 4.340 0.000 0.000 0.258 70 L C -2.646 173.950 176.870 -0.456 0.000 0.995 70 L CA -1.780 52.777 54.840 -0.473 0.000 0.821 70 L CB 1.813 43.667 42.059 -0.343 0.000 1.383 70 L HN 0.111 nan 8.230 nan 0.000 0.410 71 P HA -0.094 nan 4.420 nan 0.000 0.214 71 P C 0.202 177.380 177.300 -0.203 0.000 1.163 71 P CA 1.477 64.343 63.100 -0.389 0.000 0.889 71 P CB 0.173 31.624 31.700 -0.415 0.000 0.790 72 T N -3.251 111.220 114.554 -0.139 0.000 3.047 72 T HA 0.246 4.596 4.350 0.000 0.000 0.340 72 T C 0.294 175.027 174.700 0.055 0.000 1.421 72 T CA -0.627 61.460 62.100 -0.022 0.000 1.090 72 T CB 0.480 69.356 68.868 0.013 0.000 1.292 72 T HN -0.270 nan 8.240 nan 0.000 0.480 73 I N 3.922 124.517 120.570 0.042 0.000 2.567 73 I HA -0.019 4.151 4.170 0.000 0.000 0.257 73 I C 2.408 178.575 176.117 0.083 0.000 1.184 73 I CA 2.412 63.753 61.300 0.067 0.000 1.451 73 I CB 0.110 38.135 38.000 0.042 0.000 1.089 73 I HN 0.895 nan 8.210 nan 0.000 0.441 74 T N -2.891 111.707 114.554 0.073 0.000 3.160 74 T HA 0.044 4.394 4.350 0.000 0.000 0.257 74 T C 1.090 175.849 174.700 0.100 0.000 1.147 74 T CA 0.392 62.533 62.100 0.068 0.000 1.064 74 T CB -0.604 68.290 68.868 0.043 0.000 0.949 74 T HN 0.272 nan 8.240 nan 0.000 0.526 75 S N 2.187 117.985 115.700 0.165 0.000 2.448 75 S HA 0.262 4.732 4.470 0.000 0.000 0.279 75 S C 1.604 176.313 174.600 0.180 0.000 1.195 75 S CA -0.143 58.180 58.200 0.204 0.000 1.051 75 S CB 0.695 64.126 63.200 0.385 0.000 0.948 75 S HN 0.558 nan 8.310 nan 0.000 0.493 76 T N 3.355 117.988 114.554 0.132 0.000 2.962 76 T HA -0.142 4.208 4.350 0.000 0.000 0.270 76 T C 1.450 176.213 174.700 0.105 0.000 1.088 76 T CA 1.061 63.230 62.100 0.117 0.000 1.127 76 T CB -0.641 68.295 68.868 0.112 0.000 0.883 76 T HN 0.778 nan 8.240 nan 0.000 0.493 77 Y N 1.578 121.848 120.300 -0.050 0.000 2.070 77 Y HA -0.100 4.450 4.550 0.001 0.000 0.280 77 Y C 1.798 177.598 175.900 -0.168 0.000 1.148 77 Y CA 1.460 59.460 58.100 -0.168 0.000 1.125 77 Y CB -0.591 37.655 38.460 -0.356 0.000 0.975 77 Y HN 0.193 nan 8.280 nan 0.000 0.492 78 F N 0.017 120.052 119.950 0.141 0.000 2.186 78 F HA -0.050 4.477 4.527 0.000 0.000 0.299 78 F C 2.607 178.395 175.800 -0.020 0.000 1.090 78 F CA 1.046 59.060 58.000 0.023 0.000 1.307 78 F CB -1.334 37.721 39.000 0.092 0.000 1.019 78 F HN 0.167 nan 8.300 nan 0.000 0.489 79 A N 0.125 123.054 122.820 0.182 0.000 1.933 79 A HA -0.078 4.242 4.320 0.000 0.000 0.218 79 A C 2.435 180.059 177.584 0.067 0.000 1.175 79 A CA 1.818 53.922 52.037 0.110 0.000 0.628 79 A CB -1.235 17.826 19.000 0.102 0.000 0.814 79 A HN 0.301 nan 8.150 nan 0.000 0.444 80 A N -0.084 122.756 122.820 0.033 0.000 1.898 80 A HA -0.029 4.291 4.320 0.000 0.000 0.216 80 A C 2.092 179.680 177.584 0.008 0.000 1.181 80 A CA 1.385 53.442 52.037 0.034 0.000 0.620 80 A CB -0.578 18.430 19.000 0.014 0.000 0.819 80 A HN 0.491 nan 8.150 nan 0.000 0.442 81 I N -0.309 120.215 120.570 -0.076 0.000 2.208 81 I HA -0.244 3.926 4.170 0.000 0.000 0.245 81 I C 2.525 178.611 176.117 -0.052 0.000 1.097 81 I CA 1.797 63.045 61.300 -0.086 0.000 1.363 81 I CB -0.666 37.273 38.000 -0.102 0.000 1.051 81 I HN 0.236 nan 8.210 nan 0.000 0.413 82 T N 0.453 115.009 114.554 0.004 0.000 2.788 82 T HA -0.134 4.217 4.350 0.000 0.000 0.268 82 T C 1.985 176.683 174.700 -0.002 0.000 1.044 82 T CA 1.071 63.179 62.100 0.014 0.000 1.139 82 T CB -0.215 68.682 68.868 0.048 0.000 0.867 82 T HN 0.302 nan 8.240 nan 0.000 0.454 83 R N 0.482 120.996 120.500 0.023 0.000 2.120 83 R HA -0.021 4.319 4.340 0.000 0.000 0.234 83 R C 2.841 179.109 176.300 -0.053 0.000 1.123 83 R CA 1.246 57.382 56.100 0.060 0.000 0.975 83 R CB -0.673 29.725 30.300 0.164 0.000 0.866 83 R HN 0.444 nan 8.270 nan 0.000 0.446 84 G N 0.616 109.219 108.800 -0.328 0.000 2.402 84 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 84 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 84 G C 1.505 176.177 174.900 -0.380 0.000 1.162 84 G CA 0.530 45.112 45.100 -0.863 0.000 0.777 84 G HN 0.098 nan 8.290 nan 0.000 0.539 85 V N 1.407 121.206 119.914 -0.190 0.000 2.255 85 V HA -0.209 3.911 4.120 0.000 0.000 0.247 85 V C 2.506 178.579 176.094 -0.036 0.000 1.051 85 V CA 2.393 64.648 62.300 -0.075 0.000 1.018 85 V CB -0.558 31.250 31.823 -0.025 0.000 0.641 85 V HN 0.429 nan 8.190 nan 0.000 0.445 86 D N 0.076 120.461 120.400 -0.024 0.000 2.116 86 D HA -0.215 4.425 4.640 0.000 0.000 0.193 86 D C 1.765 178.065 176.300 -0.001 0.000 0.998 86 D CA 1.645 55.649 54.000 0.006 0.000 0.836 86 D CB -0.213 40.600 40.800 0.021 0.000 0.951 86 D HN 0.425 nan 8.370 nan 0.000 0.449 87 D N -0.439 119.958 120.400 -0.006 0.000 2.117 87 D HA -0.117 4.523 4.640 0.000 0.000 0.197 87 D C 2.068 178.342 176.300 -0.043 0.000 0.987 87 D CA 0.567 54.573 54.000 0.009 0.000 0.829 87 D CB -0.101 40.765 40.800 0.110 0.000 0.961 87 D HN 0.304 nan 8.370 nan 0.000 0.460 88 I N 0.733 121.271 120.570 -0.052 0.000 2.286 88 I HA -0.114 4.056 4.170 0.000 0.000 0.245 88 I C 2.380 178.469 176.117 -0.046 0.000 1.104 88 I CA 0.623 61.890 61.300 -0.055 0.000 1.397 88 I CB -1.155 36.847 38.000 0.004 0.000 1.072 88 I HN -0.106 nan 8.210 nan 0.000 0.417 89 A N 1.276 124.111 122.820 0.024 0.000 1.902 89 A HA -0.199 4.121 4.320 0.000 0.000 0.217 89 A C 2.532 180.067 177.584 -0.081 0.000 1.181 89 A CA 2.237 54.314 52.037 0.068 0.000 0.623 89 A CB -0.845 18.259 19.000 0.174 0.000 0.818 89 A HN 0.541 nan 8.150 nan 0.000 0.443 90 S N -0.672 114.992 115.700 -0.061 0.000 2.419 90 S HA -0.196 4.274 4.470 0.000 0.000 0.233 90 S C 2.006 176.508 174.600 -0.164 0.000 1.016 90 S CA 1.574 59.728 58.200 -0.077 0.000 0.974 90 S CB -0.623 62.554 63.200 -0.037 0.000 0.786 90 S HN 0.547 nan 8.310 nan 0.000 0.492 91 M N 0.083 119.522 119.600 -0.268 0.000 2.149 91 M HA -0.074 4.406 4.480 0.000 0.000 0.261 91 M C 0.798 176.782 176.300 -0.527 0.000 1.064 91 M CA 1.574 56.624 55.300 -0.417 0.000 1.102 91 M CB -0.165 32.086 32.600 -0.581 0.000 1.369 91 M HN 0.420 nan 8.290 nan 0.000 0.408 92 Y N 0.814 120.883 120.300 -0.384 0.000 2.468 92 Y HA 0.211 4.761 4.550 0.000 0.000 0.268 92 Y C 0.403 176.077 175.900 -0.375 0.000 1.177 92 Y CA -0.151 57.639 58.100 -0.518 0.000 1.265 92 Y CB -0.195 37.594 38.460 -1.120 0.000 1.103 92 Y HN 0.196 nan 8.280 nan 0.000 0.522 93 K N -1.041 119.283 120.400 -0.125 0.000 3.035 93 K HA -0.246 4.074 4.320 0.000 0.000 0.262 93 K C -1.077 175.603 176.600 0.133 0.000 1.024 93 K CA 0.399 56.686 56.287 -0.001 0.000 0.748 93 K CB -2.441 30.074 32.500 0.024 0.000 1.247 93 K HN 0.254 nan 8.250 nan 0.000 0.482 94 Y N 1.260 121.605 120.300 0.074 0.000 2.326 94 Y HA 0.140 4.690 4.550 0.000 0.000 0.333 94 Y C 1.296 177.205 175.900 0.015 0.000 1.240 94 Y CA -1.265 56.861 58.100 0.042 0.000 1.365 94 Y CB 0.357 38.845 38.460 0.047 0.000 1.289 94 Y HN 0.068 nan 8.280 nan 0.000 0.548 95 N N 1.945 120.742 118.700 0.161 0.000 2.529 95 N HA 0.329 5.070 4.740 0.000 0.000 0.278 95 N C -0.726 174.810 175.510 0.043 0.000 1.146 95 N CA -0.401 52.690 53.050 0.069 0.000 0.980 95 N CB 0.585 39.085 38.487 0.022 0.000 1.124 95 N HN 0.283 nan 8.380 nan 0.000 0.458 96 M N 2.545 122.160 119.600 0.025 0.000 2.311 96 M HA 0.446 4.926 4.480 0.000 0.000 0.325 96 M C -0.995 175.294 176.300 -0.019 0.000 1.061 96 M CA -0.375 54.926 55.300 0.002 0.000 0.957 96 M CB 1.433 34.048 32.600 0.026 0.000 1.646 96 M HN 0.422 nan 8.290 nan 0.000 0.434 97 I N 4.603 125.135 120.570 -0.063 0.000 2.406 97 I HA 0.461 4.631 4.170 0.000 0.000 0.290 97 I C -0.767 175.377 176.117 0.046 0.000 0.999 97 I CA -0.597 60.689 61.300 -0.023 0.000 1.124 97 I CB 1.764 39.717 38.000 -0.079 0.000 1.289 97 I HN 0.505 nan 8.210 nan 0.000 0.441 98 L N 5.933 127.211 121.223 0.091 0.000 2.317 98 L HA 0.850 5.190 4.340 0.000 0.000 0.281 98 L C -0.067 176.887 176.870 0.140 0.000 1.024 98 L CA -0.610 54.298 54.840 0.113 0.000 0.810 98 L CB 1.772 43.869 42.059 0.062 0.000 1.240 98 L HN 0.660 nan 8.230 nan 0.000 0.427 99 A N 2.803 125.709 122.820 0.142 0.000 2.393 99 A HA 0.610 4.930 4.320 0.000 0.000 0.306 99 A C -1.042 176.525 177.584 -0.028 0.000 1.050 99 A CA -0.787 51.281 52.037 0.053 0.000 0.724 99 A CB 1.133 20.133 19.000 -0.000 0.000 1.248 99 A HN 0.704 nan 8.150 nan 0.000 0.424 100 N N 1.478 120.150 118.700 -0.048 0.000 2.434 100 N HA 0.242 4.982 4.740 0.000 0.000 0.272 100 N C 0.913 176.362 175.510 -0.101 0.000 1.040 100 N CA 0.449 53.452 53.050 -0.079 0.000 0.956 100 N CB 1.801 40.257 38.487 -0.051 0.000 1.108 100 N HN 0.738 nan 8.380 nan 0.000 0.481 101 S N 0.126 115.744 115.700 -0.137 0.000 2.502 101 S HA 0.014 4.484 4.470 0.000 0.000 0.215 101 S C 0.209 174.740 174.600 -0.115 0.000 1.009 101 S CA -0.128 57.994 58.200 -0.129 0.000 0.908 101 S CB 0.203 63.313 63.200 -0.150 0.000 0.801 101 S HN 0.518 nan 8.310 nan 0.000 0.505 102 D N 1.907 122.234 120.400 -0.122 0.000 2.882 102 D HA -0.230 4.410 4.640 0.000 0.000 0.229 102 D C -0.056 176.167 176.300 -0.128 0.000 1.167 102 D CA 1.100 55.037 54.000 -0.105 0.000 0.759 102 D CB -2.303 38.455 40.800 -0.070 0.000 1.088 102 D HN 0.751 nan 8.370 nan 0.000 0.425 103 N N -0.059 118.543 118.700 -0.163 0.000 2.708 103 N HA -0.215 4.526 4.740 0.000 0.000 0.249 103 N C -0.666 174.777 175.510 -0.111 0.000 1.097 103 N CA 1.218 54.171 53.050 -0.162 0.000 0.710 103 N CB -0.224 38.117 38.487 -0.242 0.000 1.032 103 N HN 0.364 nan 8.380 nan 0.000 0.551 104 D N 0.005 120.354 120.400 -0.084 0.000 2.280 104 D HA 0.243 4.883 4.640 0.000 0.000 0.236 104 D C 1.101 177.375 176.300 -0.043 0.000 1.082 104 D CA -0.475 53.489 54.000 -0.059 0.000 0.834 104 D CB 1.568 42.335 40.800 -0.055 0.000 1.100 104 D HN -0.107 nan 8.370 nan 0.000 0.486 105 V N 4.356 124.252 119.914 -0.030 0.000 2.515 105 V HA -0.190 3.930 4.120 0.000 0.000 0.250 105 V C 2.133 178.210 176.094 -0.028 0.000 1.058 105 V CA 1.566 63.854 62.300 -0.020 0.000 1.064 105 V CB -0.452 31.362 31.823 -0.015 0.000 0.675 105 V HN 0.616 nan 8.190 nan 0.000 0.461 106 E N 0.143 120.325 120.200 -0.031 0.000 2.077 106 E HA -0.266 4.084 4.350 0.000 0.000 0.193 106 E C 2.245 178.819 176.600 -0.044 0.000 0.989 106 E CA 1.283 57.663 56.400 -0.033 0.000 0.800 106 E CB -0.143 29.540 29.700 -0.029 0.000 0.746 106 E HN 0.514 nan 8.360 nan 0.000 0.452 107 K N 1.001 121.371 120.400 -0.050 0.000 2.057 107 K HA -0.154 4.167 4.320 0.000 0.000 0.206 107 K C 1.976 178.527 176.600 -0.082 0.000 1.050 107 K CA 1.141 57.389 56.287 -0.065 0.000 0.935 107 K CB 0.144 32.605 32.500 -0.066 0.000 0.715 107 K HN 0.063 nan 8.250 nan 0.000 0.439 108 E N 0.372 120.535 120.200 -0.063 0.000 2.085 108 E HA -0.216 4.134 4.350 0.000 0.000 0.194 108 E C 1.914 178.468 176.600 -0.076 0.000 0.994 108 E CA 1.354 57.722 56.400 -0.053 0.000 0.801 108 E CB 0.042 29.754 29.700 0.019 0.000 0.743 108 E HN 0.347 nan 8.360 nan 0.000 0.453 109 E N 0.772 120.936 120.200 -0.060 0.000 2.077 109 E HA -0.190 4.160 4.350 0.000 0.000 0.193 109 E C 2.015 178.568 176.600 -0.078 0.000 0.989 109 E CA 0.993 57.357 56.400 -0.060 0.000 0.800 109 E CB 0.034 29.709 29.700 -0.043 0.000 0.746 109 E HN 0.149 nan 8.360 nan 0.000 0.452 110 K N 0.348 120.699 120.400 -0.082 0.000 2.057 110 K HA -0.121 4.199 4.320 0.000 0.000 0.207 110 K C 2.199 178.714 176.600 -0.141 0.000 1.049 110 K CA 1.087 57.322 56.287 -0.087 0.000 0.931 110 K CB -0.128 32.329 32.500 -0.072 0.000 0.714 110 K HN -0.028 nan 8.250 nan 0.000 0.440 111 V N 2.121 121.909 119.914 -0.210 0.000 2.287 111 V HA -0.266 3.854 4.120 0.000 0.000 0.248 111 V C 2.249 178.014 176.094 -0.549 0.000 1.053 111 V CA 1.711 63.764 62.300 -0.411 0.000 1.027 111 V CB -0.463 31.079 31.823 -0.468 0.000 0.646 111 V HN 0.298 nan 8.190 nan 0.000 0.447 112 L N -0.442 120.574 121.223 -0.345 0.000 2.079 112 L HA -0.226 4.114 4.340 0.000 0.000 0.210 112 L C 2.579 179.419 176.870 -0.050 0.000 1.081 112 L CA 1.702 56.441 54.840 -0.168 0.000 0.752 112 L CB -0.710 41.311 42.059 -0.064 0.000 0.896 112 L HN 0.437 nan 8.230 nan 0.000 0.433 113 E N -0.389 119.773 120.200 -0.062 0.000 2.051 113 E HA -0.192 4.158 4.350 0.000 0.000 0.192 113 E C 2.114 178.721 176.600 0.013 0.000 0.991 113 E CA 1.852 58.242 56.400 -0.017 0.000 0.799 113 E CB -0.135 29.548 29.700 -0.027 0.000 0.748 113 E HN 0.460 nan 8.360 nan 0.000 0.449 114 T N 0.957 115.503 114.554 -0.012 0.000 2.746 114 T HA -0.120 4.231 4.350 0.000 0.000 0.267 114 T C 1.498 176.319 174.700 0.202 0.000 1.039 114 T CA 0.870 63.003 62.100 0.055 0.000 1.142 114 T CB -0.231 68.648 68.868 0.019 0.000 0.866 114 T HN 0.055 nan 8.240 nan 0.000 0.444 115 F N 1.056 121.006 119.950 -0.000 0.000 2.102 115 F HA 0.041 4.568 4.527 0.000 0.000 0.298 115 F C 2.087 177.884 175.800 -0.005 0.000 1.105 115 F CA 0.277 58.276 58.000 -0.001 0.000 1.239 115 F CB -1.290 37.713 39.000 0.004 0.000 0.991 115 F HN 0.095 nan 8.300 nan 0.000 0.474 116 L N -0.006 121.335 121.223 0.197 0.000 2.083 116 L HA -0.172 4.168 4.340 0.000 0.000 0.209 116 L C 2.683 179.592 176.870 0.064 0.000 1.083 116 L CA 1.869 56.767 54.840 0.098 0.000 0.752 116 L CB -1.437 40.661 42.059 0.065 0.000 0.899 116 L HN 0.231 nan 8.230 nan 0.000 0.433 117 S N -0.820 114.920 115.700 0.066 0.000 2.387 117 S HA -0.172 4.299 4.470 0.000 0.000 0.226 117 S C 1.948 176.574 174.600 0.042 0.000 1.026 117 S CA 0.751 58.978 58.200 0.044 0.000 0.972 117 S CB -0.296 62.927 63.200 0.038 0.000 0.814 117 S HN 0.397 nan 8.310 nan 0.000 0.477 118 K N 0.637 121.074 120.400 0.062 0.000 2.504 118 K HA 0.104 4.424 4.320 0.000 0.000 0.195 118 K C 0.083 176.689 176.600 0.011 0.000 1.036 118 K CA 0.474 56.785 56.287 0.040 0.000 0.984 118 K CB -0.186 32.346 32.500 0.053 0.000 0.788 118 K HN 0.487 nan 8.250 nan 0.000 0.488 119 Q N 0.076 119.884 119.800 0.015 0.000 2.470 119 Q HA -0.135 4.206 4.340 0.000 0.000 0.294 119 Q C -0.267 175.708 176.000 -0.042 0.000 1.356 119 Q CA 0.327 56.124 55.803 -0.009 0.000 0.805 119 Q CB -1.974 26.756 28.738 -0.013 0.000 1.157 119 Q HN 0.341 nan 8.270 nan 0.000 0.431 120 V N -2.632 117.246 119.914 -0.059 0.000 3.032 120 V HA -0.022 4.098 4.120 0.000 0.000 0.307 120 V C 1.097 177.127 176.094 -0.107 0.000 1.097 120 V CA 0.710 62.931 62.300 -0.132 0.000 1.191 120 V CB 1.083 32.747 31.823 -0.265 0.000 0.964 120 V HN 0.288 nan 8.190 nan 0.000 0.494 121 D N 2.805 123.121 120.400 -0.141 0.000 2.305 121 D HA 0.265 4.905 4.640 0.000 0.000 0.206 121 D C 0.752 176.979 176.300 -0.122 0.000 0.974 121 D CA 1.485 55.403 54.000 -0.137 0.000 0.871 121 D CB 0.932 41.617 40.800 -0.193 0.000 0.947 121 D HN 0.978 nan 8.370 nan 0.000 0.516 122 G N 0.296 109.021 108.800 -0.126 0.000 2.667 122 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 122 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 122 G C -1.663 173.191 174.900 -0.077 0.000 1.467 122 G CA -0.662 44.387 45.100 -0.084 0.000 0.852 122 G HN -0.018 nan 8.290 nan 0.000 0.521 123 I N 0.654 121.220 120.570 -0.007 0.000 2.498 123 I HA 0.438 4.608 4.170 0.000 0.000 0.290 123 I C -0.436 175.735 176.117 0.090 0.000 1.032 123 I CA -1.157 60.175 61.300 0.054 0.000 1.073 123 I CB 2.473 40.568 38.000 0.157 0.000 1.251 123 I HN 0.197 nan 8.210 nan 0.000 0.426 124 V N 6.263 126.239 119.914 0.103 0.000 2.370 124 V HA 0.282 4.402 4.120 0.000 0.000 0.283 124 V C -0.896 175.305 176.094 0.179 0.000 1.023 124 V CA -0.674 61.700 62.300 0.123 0.000 0.857 124 V CB 1.297 33.166 31.823 0.076 0.000 0.985 124 V HN 0.502 nan 8.190 nan 0.000 0.443 125 Y N 5.903 126.247 120.300 0.074 0.000 2.352 125 Y HA 0.775 5.325 4.550 0.000 0.000 0.339 125 Y C -0.305 175.635 175.900 0.066 0.000 0.992 125 Y CA -0.777 57.360 58.100 0.062 0.000 1.100 125 Y CB 1.694 40.186 38.460 0.054 0.000 1.192 125 Y HN 0.607 nan 8.280 nan 0.000 0.458 126 M N 5.029 124.220 119.600 -0.681 0.000 2.457 126 M HA 0.722 5.202 4.480 0.000 0.000 0.300 126 M C -0.440 175.289 176.300 -0.952 0.000 1.141 126 M CA -0.568 54.442 55.300 -0.482 0.000 0.901 126 M CB 2.674 35.145 32.600 -0.216 0.000 1.687 126 M HN 0.908 nan 8.290 nan 0.000 0.449 127 G N 0.172 108.716 108.800 -0.427 0.000 2.352 127 G HA2 0.103 4.063 3.960 0.000 0.000 0.302 127 G HA3 0.103 4.063 3.960 0.000 0.000 0.302 127 G C -0.269 174.701 174.900 0.117 0.000 1.370 127 G CA -0.529 44.399 45.100 -0.287 0.000 0.918 127 G HN 0.575 nan 8.290 nan 0.000 0.610 128 S N -0.649 115.114 115.700 0.105 0.000 2.368 128 S HA 0.245 4.715 4.470 0.000 0.000 0.225 128 S C 1.162 175.890 174.600 0.212 0.000 1.030 128 S CA 1.875 60.185 58.200 0.183 0.000 0.999 128 S CB -0.426 62.830 63.200 0.093 0.000 0.844 128 S HN 2.036 nan 8.310 nan 0.000 0.459 129 S N -0.832 115.003 115.700 0.225 0.000 2.622 129 S HA 0.397 4.867 4.470 0.000 0.000 0.275 129 S C -1.438 173.234 174.600 0.121 0.000 1.112 129 S CA -1.033 57.286 58.200 0.198 0.000 0.837 129 S CB 0.803 64.073 63.200 0.116 0.000 1.082 129 S HN 0.079 nan 8.310 nan 0.000 0.456 130 L N 2.986 124.187 121.223 -0.036 0.000 2.385 130 L HA 0.368 4.708 4.340 0.000 0.000 0.281 130 L C 0.326 177.128 176.870 -0.114 0.000 1.106 130 L CA 0.383 55.078 54.840 -0.241 0.000 0.856 130 L CB -0.032 41.831 42.059 -0.328 0.000 1.186 130 L HN 0.808 nan 8.230 nan 0.000 0.453 131 D N 2.606 122.952 120.400 -0.091 0.000 2.362 131 D HA -0.083 4.557 4.640 0.000 0.000 0.242 131 D C 0.743 177.008 176.300 -0.060 0.000 1.132 131 D CA -0.126 53.844 54.000 -0.049 0.000 0.907 131 D CB 1.431 42.213 40.800 -0.030 0.000 1.195 131 D HN 0.675 nan 8.370 nan 0.000 0.429 132 E N 2.501 122.678 120.200 -0.038 0.000 2.153 132 E HA -0.176 4.175 4.350 0.000 0.000 0.194 132 E C 1.654 178.232 176.600 -0.037 0.000 0.988 132 E CA 1.489 57.868 56.400 -0.035 0.000 0.811 132 E CB 0.161 29.848 29.700 -0.022 0.000 0.746 132 E HN 0.409 nan 8.360 nan 0.000 0.466 133 K N 0.032 120.412 120.400 -0.034 0.000 2.009 133 K HA -0.145 4.175 4.320 0.000 0.000 0.210 133 K C 2.018 178.592 176.600 -0.043 0.000 1.049 133 K CA 1.535 57.802 56.287 -0.033 0.000 0.929 133 K CB -0.262 32.221 32.500 -0.028 0.000 0.714 133 K HN 0.198 nan 8.250 nan 0.000 0.440 134 I N 1.110 121.644 120.570 -0.059 0.000 2.179 134 I HA -0.243 3.927 4.170 0.000 0.000 0.242 134 I C 2.508 178.570 176.117 -0.092 0.000 1.088 134 I CA 1.355 62.605 61.300 -0.082 0.000 1.357 134 I CB -1.195 36.730 38.000 -0.126 0.000 1.051 134 I HN 0.246 nan 8.210 nan 0.000 0.409 135 R N 0.679 121.120 120.500 -0.098 0.000 2.103 135 R HA -0.176 4.164 4.340 0.000 0.000 0.242 135 R C 2.228 178.496 176.300 -0.052 0.000 1.142 135 R CA 2.299 58.349 56.100 -0.083 0.000 0.960 135 R CB -0.158 30.100 30.300 -0.071 0.000 0.858 135 R HN 0.344 nan 8.270 nan 0.000 0.439 136 T N -0.214 114.315 114.554 -0.041 0.000 2.812 136 T HA -0.117 4.233 4.350 0.000 0.000 0.264 136 T C 1.789 176.474 174.700 -0.025 0.000 1.042 136 T CA 1.328 63.411 62.100 -0.028 0.000 1.140 136 T CB -0.282 68.573 68.868 -0.023 0.000 0.870 136 T HN 0.320 nan 8.240 nan 0.000 0.445 137 S N 1.297 116.980 115.700 -0.028 0.000 2.368 137 S HA -0.134 4.336 4.470 0.000 0.000 0.226 137 S C 2.009 176.600 174.600 -0.014 0.000 1.044 137 S CA 1.311 59.498 58.200 -0.021 0.000 1.062 137 S CB -0.605 62.579 63.200 -0.026 0.000 0.931 137 S HN 0.461 nan 8.310 nan 0.000 0.440 138 L N 0.789 121.999 121.223 -0.021 0.000 2.141 138 L HA -0.013 4.327 4.340 0.000 0.000 0.209 138 L C 2.774 179.638 176.870 -0.010 0.000 1.094 138 L CA 1.475 56.308 54.840 -0.012 0.000 0.763 138 L CB -0.394 41.649 42.059 -0.026 0.000 0.908 138 L HN 0.334 nan 8.230 nan 0.000 0.437 139 K N -0.093 120.297 120.400 -0.016 0.000 2.167 139 K HA -0.094 4.226 4.320 0.000 0.000 0.203 139 K C 1.742 178.337 176.600 -0.009 0.000 1.052 139 K CA 0.823 57.103 56.287 -0.013 0.000 0.956 139 K CB 0.165 32.655 32.500 -0.016 0.000 0.735 139 K HN 0.248 nan 8.250 nan 0.000 0.451 140 N N 0.316 119.011 118.700 -0.009 0.000 2.354 140 N HA -0.101 4.639 4.740 0.000 0.000 0.179 140 N C 1.705 177.214 175.510 -0.002 0.000 1.021 140 N CA 1.282 54.328 53.050 -0.006 0.000 0.887 140 N CB 0.056 38.539 38.487 -0.007 0.000 0.974 140 N HN 0.252 nan 8.380 nan 0.000 0.437 141 S N 0.373 116.073 115.700 0.001 0.000 2.414 141 S HA 0.020 4.490 4.470 0.000 0.000 0.227 141 S C 0.946 175.548 174.600 0.004 0.000 1.022 141 S CA 0.264 58.468 58.200 0.008 0.000 0.958 141 S CB 0.121 63.332 63.200 0.019 0.000 0.797 141 S HN 0.228 nan 8.310 nan 0.000 0.493 142 R N 0.603 121.103 120.500 0.001 0.000 4.000 142 R HA -0.112 4.229 4.340 0.000 0.000 0.362 142 R C -0.721 175.577 176.300 -0.003 0.000 1.183 142 R CA 1.104 57.203 56.100 -0.003 0.000 1.011 142 R CB -2.920 27.377 30.300 -0.005 0.000 1.501 142 R HN 0.582 nan 8.270 nan 0.000 0.553 143 T N 2.403 116.959 114.554 0.003 0.000 2.916 143 T HA 0.250 4.600 4.350 0.000 0.000 0.303 143 T C -2.066 172.633 174.700 -0.000 0.000 1.025 143 T CA -0.921 61.180 62.100 0.001 0.000 1.142 143 T CB 0.927 69.806 68.868 0.019 0.000 0.947 143 T HN -0.049 nan 8.240 nan 0.000 0.544 144 P HA 0.256 nan 4.420 nan 0.000 0.262 144 P C -0.847 176.458 177.300 0.008 0.000 1.182 144 P CA -0.176 62.920 63.100 -0.007 0.000 0.761 144 P CB 0.443 32.129 31.700 -0.023 0.000 0.795 145 V N 4.540 124.467 119.914 0.022 0.000 2.888 145 V HA 0.551 4.671 4.120 0.000 0.000 0.309 145 V C -1.273 174.853 176.094 0.052 0.000 1.114 145 V CA -0.730 61.597 62.300 0.046 0.000 0.940 145 V CB 2.589 34.440 31.823 0.048 0.000 1.021 145 V HN 0.176 nan 8.190 nan 0.000 0.426 146 V N 6.903 126.863 119.914 0.077 0.000 2.588 146 V HA 0.545 4.665 4.120 0.000 0.000 0.304 146 V C -0.290 175.885 176.094 0.135 0.000 1.042 146 V CA -0.662 61.690 62.300 0.086 0.000 0.877 146 V CB 1.741 33.607 31.823 0.072 0.000 0.996 146 V HN 0.811 nan 8.190 nan 0.000 0.425 147 L N 4.409 125.720 121.223 0.147 0.000 2.334 147 L HA 0.723 5.063 4.340 0.000 0.000 0.277 147 L C -0.660 176.327 176.870 0.195 0.000 1.075 147 L CA -0.739 54.233 54.840 0.220 0.000 0.804 147 L CB 1.565 43.748 42.059 0.207 0.000 1.174 147 L HN 0.360 nan 8.230 nan 0.000 0.438 148 V N 1.179 121.226 119.914 0.220 0.000 2.483 148 V HA 0.587 4.707 4.120 0.000 0.000 0.297 148 V C 0.711 176.973 176.094 0.280 0.000 1.027 148 V CA 0.024 62.444 62.300 0.200 0.000 0.855 148 V CB 1.150 33.059 31.823 0.142 0.000 0.995 148 V HN 1.034 nan 8.190 nan 0.000 0.424 149 G N 3.282 112.271 108.800 0.316 0.000 2.179 149 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 149 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 149 G C 0.253 175.385 174.900 0.387 0.000 0.977 149 G CA 0.551 45.911 45.100 0.433 0.000 0.641 149 G HN 1.050 nan 8.290 nan 0.000 0.533 150 T N -0.520 114.231 114.554 0.328 0.000 2.864 150 T HA 0.694 5.045 4.350 0.000 0.000 0.299 150 T C -1.089 173.748 174.700 0.228 0.000 1.166 150 T CA -0.509 61.749 62.100 0.262 0.000 1.007 150 T CB 1.410 70.444 68.868 0.276 0.000 1.219 150 T HN 0.587 nan 8.240 nan 0.000 0.506 151 I N 2.737 123.411 120.570 0.174 0.000 2.466 151 I HA 0.352 4.522 4.170 0.000 0.000 0.289 151 I C -0.727 175.444 176.117 0.089 0.000 1.026 151 I CA -0.963 60.421 61.300 0.139 0.000 1.078 151 I CB 1.985 40.075 38.000 0.150 0.000 1.249 151 I HN 0.580 nan 8.210 nan 0.000 0.429 152 D N 4.296 124.735 120.400 0.066 0.000 2.383 152 D HA 0.147 4.787 4.640 0.000 0.000 0.252 152 D C 1.303 177.621 176.300 0.031 0.000 1.166 152 D CA 0.271 54.291 54.000 0.033 0.000 0.879 152 D CB 1.825 42.636 40.800 0.019 0.000 1.164 152 D HN 0.675 nan 8.370 nan 0.000 0.462 153 G N 3.316 112.129 108.800 0.022 0.000 2.440 153 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 153 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 153 G C 1.060 175.968 174.900 0.013 0.000 1.154 153 G CA 0.540 45.651 45.100 0.018 0.000 0.767 153 G HN 0.600 nan 8.290 nan 0.000 0.552 154 D N 0.602 121.007 120.400 0.008 0.000 2.269 154 D HA -0.006 4.634 4.640 0.000 0.000 0.208 154 D C 0.874 177.179 176.300 0.009 0.000 0.963 154 D CA 0.579 54.582 54.000 0.006 0.000 0.864 154 D CB 0.039 40.840 40.800 0.001 0.000 0.936 154 D HN 0.116 nan 8.370 nan 0.000 0.505 155 K N 0.778 121.188 120.400 0.015 0.000 3.129 155 K HA -0.182 4.138 4.320 0.000 0.000 0.273 155 K C 1.126 177.735 176.600 0.016 0.000 1.123 155 K CA 0.773 57.072 56.287 0.021 0.000 0.800 155 K CB -1.579 30.933 32.500 0.021 0.000 1.238 155 K HN 0.554 nan 8.250 nan 0.000 0.492 156 E N 0.100 120.307 120.200 0.011 0.000 2.201 156 E HA 0.021 4.371 4.350 0.000 0.000 0.193 156 E C 0.858 177.465 176.600 0.011 0.000 0.957 156 E CA 0.063 56.469 56.400 0.009 0.000 0.858 156 E CB 0.099 29.800 29.700 0.003 0.000 0.816 156 E HN 0.426 nan 8.360 nan 0.000 0.475 157 I N 3.971 124.548 120.570 0.012 0.000 2.471 157 I HA 0.133 4.303 4.170 0.000 0.000 0.286 157 I C -2.152 173.983 176.117 0.030 0.000 1.079 157 I CA -2.137 59.172 61.300 0.015 0.000 1.398 157 I CB 0.582 38.585 38.000 0.005 0.000 1.403 157 I HN -0.125 nan 8.210 nan 0.000 0.530 158 P HA -0.008 nan 4.420 nan 0.000 0.265 158 P C -0.771 176.566 177.300 0.062 0.000 1.187 158 P CA 0.156 63.282 63.100 0.042 0.000 0.766 158 P CB 0.553 32.275 31.700 0.037 0.000 0.820 159 S N 0.933 116.674 115.700 0.068 0.000 2.550 159 S HA 0.663 5.133 4.470 0.000 0.000 0.270 159 S C -1.307 173.343 174.600 0.084 0.000 1.145 159 S CA -0.746 57.510 58.200 0.092 0.000 0.852 159 S CB 1.098 64.363 63.200 0.109 0.000 1.119 159 S HN 0.077 nan 8.310 nan 0.000 0.465 160 V N 2.779 122.751 119.914 0.098 0.000 2.577 160 V HA 0.681 4.802 4.120 0.000 0.000 0.303 160 V C -0.642 175.512 176.094 0.099 0.000 1.042 160 V CA -0.556 61.791 62.300 0.078 0.000 0.872 160 V CB 1.361 33.220 31.823 0.062 0.000 0.998 160 V HN 0.984 nan 8.190 nan 0.000 0.423 161 N N 2.418 121.153 118.700 0.058 0.000 2.825 161 N HA 0.584 5.324 4.740 0.000 0.000 0.253 161 N C -0.794 174.644 175.510 -0.120 0.000 1.426 161 N CA -0.624 52.436 53.050 0.017 0.000 0.851 161 N CB 2.962 41.491 38.487 0.071 0.000 1.470 161 N HN 0.728 nan 8.380 nan 0.000 0.517 162 I N -1.815 118.561 120.570 -0.323 0.000 3.110 162 I HA 0.370 4.540 4.170 0.000 0.000 0.314 162 I C 0.313 176.117 176.117 -0.521 0.000 1.020 162 I CA -0.300 60.792 61.300 -0.346 0.000 1.169 162 I CB 0.527 38.359 38.000 -0.281 0.000 1.437 162 I HN 0.259 nan 8.210 nan 0.000 0.595 163 D N 1.516 121.765 120.400 -0.252 0.000 2.435 163 D HA 0.115 4.756 4.640 0.000 0.000 0.230 163 D C 0.457 176.665 176.300 -0.154 0.000 1.215 163 D CA 0.014 53.937 54.000 -0.129 0.000 0.947 163 D CB 0.050 40.883 40.800 0.055 0.000 1.048 163 D HN 0.534 nan 8.370 nan 0.000 0.512 164 Y N 1.834 122.159 120.300 0.041 0.000 2.293 164 Y HA -0.164 4.387 4.550 0.000 0.000 0.291 164 Y C 2.415 178.346 175.900 0.051 0.000 1.137 164 Y CA 1.005 59.112 58.100 0.012 0.000 1.202 164 Y CB -0.554 37.921 38.460 0.025 0.000 0.990 164 Y HN 0.625 nan 8.280 nan 0.000 0.537 165 H N 0.249 119.404 119.070 0.143 0.000 2.290 165 H HA -0.183 4.373 4.556 0.000 0.000 0.298 165 H C 2.206 177.611 175.328 0.128 0.000 1.087 165 H CA 2.002 58.112 56.048 0.103 0.000 1.291 165 H CB -0.445 29.353 29.762 0.061 0.000 1.369 165 H HN 0.385 nan 8.280 nan 0.000 0.492 166 L N 1.241 122.639 121.223 0.292 0.000 2.017 166 L HA -0.064 4.277 4.340 0.000 0.000 0.208 166 L C 2.807 179.818 176.870 0.235 0.000 1.073 166 L CA 2.160 57.169 54.840 0.282 0.000 0.745 166 L CB -1.179 41.067 42.059 0.311 0.000 0.894 166 L HN 0.348 nan 8.230 nan 0.000 0.432 167 A N -0.438 122.412 122.820 0.051 0.000 1.908 167 A HA -0.148 4.172 4.320 0.000 0.000 0.218 167 A C 2.444 180.072 177.584 0.074 0.000 1.181 167 A CA 2.010 53.996 52.037 -0.084 0.000 0.627 167 A CB -1.222 17.512 19.000 -0.444 0.000 0.818 167 A HN 0.592 nan 8.150 nan 0.000 0.445 168 A N -1.731 121.157 122.820 0.114 0.000 1.930 168 A HA -0.050 4.270 4.320 0.000 0.000 0.217 168 A C 2.126 179.818 177.584 0.179 0.000 1.175 168 A CA 1.580 53.736 52.037 0.197 0.000 0.627 168 A CB -0.766 18.323 19.000 0.148 0.000 0.815 168 A HN 0.735 nan 8.150 nan 0.000 0.443 169 Y N 0.594 120.879 120.300 -0.024 0.000 2.114 169 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 169 Y C 2.505 178.426 175.900 0.035 0.000 1.143 169 Y CA 2.428 60.508 58.100 -0.033 0.000 1.135 169 Y CB -0.464 37.929 38.460 -0.113 0.000 0.980 169 Y HN 0.419 nan 8.280 nan 0.000 0.499 170 Q N -0.550 119.304 119.800 0.091 0.000 2.124 170 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 170 Q C 2.426 178.406 176.000 -0.033 0.000 0.977 170 Q CA 1.845 57.655 55.803 0.011 0.000 0.850 170 Q CB -0.187 28.647 28.738 0.160 0.000 0.901 170 Q HN 0.405 nan 8.270 nan 0.000 0.429 171 S N 0.167 115.879 115.700 0.020 0.000 2.356 171 S HA -0.145 4.326 4.470 0.000 0.000 0.223 171 S C 2.076 176.669 174.600 -0.012 0.000 1.032 171 S CA 1.669 59.873 58.200 0.008 0.000 1.005 171 S CB -0.435 62.779 63.200 0.024 0.000 0.867 171 S HN 0.426 nan 8.310 nan 0.000 0.449 172 T N 1.855 116.421 114.554 0.020 0.000 2.708 172 T HA -0.100 4.250 4.350 0.000 0.000 0.266 172 T C 1.821 176.468 174.700 -0.089 0.000 1.037 172 T CA 1.310 63.430 62.100 0.034 0.000 1.146 172 T CB -0.216 68.736 68.868 0.140 0.000 0.865 172 T HN 0.357 nan 8.240 nan 0.000 0.435 173 K N 1.093 121.361 120.400 -0.220 0.000 2.097 173 K HA -0.129 4.191 4.320 0.000 0.000 0.206 173 K C 2.366 178.886 176.600 -0.133 0.000 1.049 173 K CA 1.307 57.447 56.287 -0.245 0.000 0.933 173 K CB -0.089 32.154 32.500 -0.429 0.000 0.717 173 K HN 0.211 nan 8.250 nan 0.000 0.442 174 K N 0.644 120.985 120.400 -0.098 0.000 2.063 174 K HA -0.134 4.186 4.320 0.000 0.000 0.208 174 K C 1.972 178.537 176.600 -0.058 0.000 1.048 174 K CA 1.290 57.541 56.287 -0.060 0.000 0.928 174 K CB -0.018 32.460 32.500 -0.038 0.000 0.713 174 K HN 0.145 nan 8.250 nan 0.000 0.442 175 L N 0.502 121.688 121.223 -0.062 0.000 2.156 175 L HA -0.092 4.248 4.340 0.000 0.000 0.208 175 L C 2.301 179.133 176.870 -0.064 0.000 1.095 175 L CA 0.658 55.457 54.840 -0.068 0.000 0.770 175 L CB -0.260 41.757 42.059 -0.070 0.000 0.914 175 L HN 0.191 nan 8.230 nan 0.000 0.439 176 I N 0.153 120.685 120.570 -0.064 0.000 2.208 176 I HA -0.304 3.866 4.170 0.000 0.000 0.245 176 I C 1.870 177.955 176.117 -0.053 0.000 1.097 176 I CA 1.308 62.572 61.300 -0.060 0.000 1.363 176 I CB -0.305 37.651 38.000 -0.074 0.000 1.051 176 I HN 0.258 nan 8.210 nan 0.000 0.413 177 D N 0.122 120.489 120.400 -0.054 0.000 2.312 177 D HA -0.086 4.554 4.640 0.000 0.000 0.211 177 D C 1.999 178.278 176.300 -0.035 0.000 0.964 177 D CA 1.215 55.190 54.000 -0.041 0.000 0.877 177 D CB -0.080 40.697 40.800 -0.039 0.000 0.924 177 D HN 0.346 nan 8.370 nan 0.000 0.515 178 S N -1.229 114.446 115.700 -0.041 0.000 2.634 178 S HA 0.374 4.844 4.470 0.000 0.000 0.221 178 S C 1.559 176.135 174.600 -0.042 0.000 0.952 178 S CA 0.247 58.424 58.200 -0.039 0.000 0.930 178 S CB 0.429 63.602 63.200 -0.044 0.000 0.780 178 S HN 0.245 nan 8.310 nan 0.000 0.498 179 G N 1.503 110.278 108.800 -0.040 0.000 2.157 179 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 179 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 179 G C -0.251 174.624 174.900 -0.043 0.000 0.982 179 G CA -0.383 44.696 45.100 -0.036 0.000 0.650 179 G HN 0.533 nan 8.290 nan 0.000 0.527 180 N N 0.477 119.143 118.700 -0.056 0.000 2.520 180 N HA 0.333 5.073 4.740 0.000 0.000 0.273 180 N C 0.824 176.308 175.510 -0.044 0.000 1.155 180 N CA 0.105 53.117 53.050 -0.064 0.000 0.967 180 N CB 1.190 39.620 38.487 -0.095 0.000 1.092 180 N HN 0.106 nan 8.380 nan 0.000 0.457 181 K N 1.300 121.680 120.400 -0.033 0.000 2.399 181 K HA 0.148 4.469 4.320 0.000 0.000 0.196 181 K C -0.023 176.574 176.600 -0.006 0.000 1.117 181 K CA 0.613 56.888 56.287 -0.020 0.000 0.965 181 K CB 0.728 33.219 32.500 -0.015 0.000 0.983 181 K HN 0.388 nan 8.250 nan 0.000 0.531 182 K N 1.615 122.013 120.400 -0.003 0.000 2.414 182 K HA 0.420 4.740 4.320 0.000 0.000 0.251 182 K C -0.646 175.973 176.600 0.032 0.000 1.037 182 K CA -0.178 56.125 56.287 0.026 0.000 0.980 182 K CB 0.997 33.516 32.500 0.032 0.000 1.280 182 K HN -0.068 nan 8.250 nan 0.000 0.451 183 I N 2.456 123.080 120.570 0.090 0.000 2.382 183 I HA 0.284 4.455 4.170 0.000 0.000 0.286 183 I C 0.086 176.359 176.117 0.261 0.000 1.002 183 I CA -0.745 60.630 61.300 0.126 0.000 1.135 183 I CB 1.810 39.906 38.000 0.161 0.000 1.288 183 I HN 0.500 nan 8.210 nan 0.000 0.448 184 A N 6.073 129.003 122.820 0.184 0.000 2.340 184 A HA 0.463 4.784 4.320 0.000 0.000 0.268 184 A C -1.302 176.316 177.584 0.057 0.000 1.100 184 A CA -0.062 52.114 52.037 0.231 0.000 0.803 184 A CB 0.361 19.523 19.000 0.271 0.000 1.043 184 A HN 0.677 nan 8.150 nan 0.000 0.488 185 Y N 1.442 121.666 120.300 -0.126 0.000 2.328 185 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 185 Y C -0.522 175.335 175.900 -0.072 0.000 0.960 185 Y CA -0.395 57.521 58.100 -0.306 0.000 1.134 185 Y CB 1.348 39.303 38.460 -0.841 0.000 1.166 185 Y HN 0.538 nan 8.280 nan 0.000 0.464 186 I N 7.882 128.417 120.570 -0.059 0.000 2.339 186 I HA 0.440 4.610 4.170 0.000 0.000 0.290 186 I C -0.331 175.794 176.117 0.014 0.000 0.994 186 I CA -0.404 60.919 61.300 0.037 0.000 1.191 186 I CB 1.029 38.984 38.000 -0.075 0.000 1.343 186 I HN 0.647 nan 8.210 nan 0.000 0.458 187 M N 3.925 123.541 119.600 0.027 0.000 2.744 187 M HA 0.786 5.266 4.480 0.000 0.000 0.283 187 M C 0.155 176.336 176.300 -0.199 0.000 1.275 187 M CA -0.744 54.505 55.300 -0.086 0.000 0.796 187 M CB 1.297 33.882 32.600 -0.025 0.000 1.739 187 M HN 0.399 nan 8.290 nan 0.000 0.454 188 G N 0.181 108.818 108.800 -0.272 0.000 2.803 188 G HA2 0.266 4.226 3.960 0.000 0.000 0.177 188 G HA3 0.266 4.226 3.960 0.000 0.000 0.177 188 G C -0.590 174.265 174.900 -0.076 0.000 1.629 188 G CA -0.225 44.655 45.100 -0.365 0.000 1.077 188 G HN 0.792 nan 8.290 nan 0.000 0.556 189 S N -0.573 115.184 115.700 0.095 0.000 2.481 189 S HA 0.118 4.588 4.470 0.000 0.000 0.276 189 S C 1.355 175.978 174.600 0.037 0.000 1.247 189 S CA -0.659 57.596 58.200 0.092 0.000 1.053 189 S CB 0.805 64.093 63.200 0.146 0.000 0.925 189 S HN 0.498 nan 8.310 nan 0.000 0.491 190 L N 6.311 127.541 121.223 0.013 0.000 2.265 190 L HA 0.032 4.372 4.340 0.000 0.000 0.215 190 L C 2.103 178.972 176.870 -0.000 0.000 1.117 190 L CA 1.776 56.609 54.840 -0.010 0.000 0.782 190 L CB -0.430 41.623 42.059 -0.010 0.000 0.914 190 L HN 0.725 nan 8.230 nan 0.000 0.441 191 K N -0.363 120.048 120.400 0.019 0.000 2.209 191 K HA -0.084 4.236 4.320 0.000 0.000 0.204 191 K C 0.087 176.700 176.600 0.021 0.000 1.048 191 K CA 0.497 56.796 56.287 0.020 0.000 0.940 191 K CB -0.365 32.152 32.500 0.028 0.000 0.729 191 K HN 0.391 nan 8.250 nan 0.000 0.451 192 D N 0.641 121.058 120.400 0.029 0.000 2.382 192 D HA -0.029 4.611 4.640 0.000 0.000 0.245 192 D C 1.393 177.698 176.300 0.007 0.000 1.120 192 D CA -0.058 53.960 54.000 0.030 0.000 0.890 192 D CB 1.512 42.344 40.800 0.054 0.000 1.201 192 D HN -0.286 nan 8.370 nan 0.000 0.433 193 V N 2.669 122.594 119.914 0.019 0.000 2.287 193 V HA -0.284 3.836 4.120 0.000 0.000 0.248 193 V C 2.434 178.533 176.094 0.008 0.000 1.053 193 V CA 2.012 64.326 62.300 0.022 0.000 1.027 193 V CB -0.573 31.279 31.823 0.047 0.000 0.646 193 V HN 0.657 nan 8.190 nan 0.000 0.447 194 E N 0.610 120.791 120.200 -0.032 0.000 2.130 194 E HA -0.281 4.069 4.350 0.000 0.000 0.196 194 E C 1.696 178.176 176.600 -0.199 0.000 0.998 194 E CA 1.840 58.132 56.400 -0.180 0.000 0.806 194 E CB -0.733 28.649 29.700 -0.529 0.000 0.738 194 E HN 0.619 nan 8.360 nan 0.000 0.459 195 N N 0.854 119.467 118.700 -0.145 0.000 2.333 195 N HA -0.067 4.673 4.740 0.000 0.000 0.178 195 N C 2.048 177.486 175.510 -0.119 0.000 1.018 195 N CA 2.056 55.019 53.050 -0.144 0.000 0.882 195 N CB -0.453 37.970 38.487 -0.105 0.000 0.984 195 N HN 0.520 nan 8.380 nan 0.000 0.434 196 T N -1.074 113.442 114.554 -0.064 0.000 2.833 196 T HA -0.030 4.320 4.350 0.000 0.000 0.269 196 T C 1.653 176.341 174.700 -0.019 0.000 1.054 196 T CA 0.981 63.055 62.100 -0.043 0.000 1.135 196 T CB -0.172 68.686 68.868 -0.017 0.000 0.869 196 T HN 0.227 nan 8.240 nan 0.000 0.466 197 E N 0.976 121.185 120.200 0.016 0.000 2.072 197 E HA -0.041 4.310 4.350 0.000 0.000 0.190 197 E C 2.682 179.323 176.600 0.069 0.000 0.982 197 E CA 0.664 57.126 56.400 0.103 0.000 0.803 197 E CB -0.082 29.726 29.700 0.180 0.000 0.755 197 E HN 0.509 nan 8.360 nan 0.000 0.453 198 R N 0.196 120.670 120.500 -0.042 0.000 2.083 198 R HA -0.162 4.178 4.340 0.000 0.000 0.237 198 R C 2.352 178.472 176.300 -0.300 0.000 1.137 198 R CA 1.589 57.579 56.100 -0.182 0.000 0.951 198 R CB -0.305 29.797 30.300 -0.330 0.000 0.851 198 R HN 0.135 nan 8.270 nan 0.000 0.434 199 M N 0.555 119.992 119.600 -0.272 0.000 2.108 199 M HA -0.150 4.330 4.480 0.000 0.000 0.261 199 M C 1.947 178.202 176.300 -0.075 0.000 1.066 199 M CA 1.600 56.791 55.300 -0.181 0.000 1.107 199 M CB -0.060 32.454 32.600 -0.143 0.000 1.356 199 M HN -0.059 nan 8.290 nan 0.000 0.406 200 V N -0.152 119.740 119.914 -0.036 0.000 2.343 200 V HA -0.173 3.947 4.120 0.000 0.000 0.247 200 V C 2.477 178.543 176.094 -0.046 0.000 1.051 200 V CA 1.988 64.300 62.300 0.020 0.000 1.036 200 V CB -1.905 30.020 31.823 0.170 0.000 0.654 200 V HN 0.679 nan 8.190 nan 0.000 0.451 201 G N -1.375 107.298 108.800 -0.212 0.000 2.402 201 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 201 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 201 G C 1.542 176.449 174.900 0.011 0.000 1.162 201 G CA 1.092 45.953 45.100 -0.399 0.000 0.777 201 G HN 0.547 nan 8.290 nan 0.000 0.539 202 Y N 1.318 121.560 120.300 -0.096 0.000 2.097 202 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 202 Y C 2.976 178.882 175.900 0.009 0.000 1.152 202 Y CA 2.410 60.506 58.100 -0.007 0.000 1.136 202 Y CB -0.418 38.014 38.460 -0.048 0.000 0.975 202 Y HN 0.307 nan 8.280 nan 0.000 0.498 203 Q N -0.136 119.587 119.800 -0.128 0.000 2.124 203 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 203 Q C 2.312 178.244 176.000 -0.114 0.000 0.977 203 Q CA 1.739 57.400 55.803 -0.237 0.000 0.850 203 Q CB -0.248 28.320 28.738 -0.283 0.000 0.901 203 Q HN 0.662 nan 8.270 nan 0.000 0.429 204 E N 0.422 120.614 120.200 -0.014 0.000 2.058 204 E HA -0.250 4.100 4.350 0.000 0.000 0.194 204 E C 1.893 178.594 176.600 0.169 0.000 0.997 204 E CA 1.133 57.584 56.400 0.085 0.000 0.801 204 E CB -0.088 29.681 29.700 0.114 0.000 0.746 204 E HN 0.365 nan 8.360 nan 0.000 0.450 205 A N 1.040 123.958 122.820 0.163 0.000 1.877 205 A HA -0.164 4.156 4.320 0.000 0.000 0.216 205 A C 2.232 179.776 177.584 -0.067 0.000 1.186 205 A CA 1.315 53.339 52.037 -0.023 0.000 0.620 205 A CB -0.712 18.151 19.000 -0.230 0.000 0.822 205 A HN 0.311 nan 8.150 nan 0.000 0.443 206 L N -0.915 120.231 121.223 -0.129 0.000 1.994 206 L HA -0.203 4.137 4.340 0.000 0.000 0.208 206 L C 2.646 179.483 176.870 -0.055 0.000 1.071 206 L CA 1.315 56.078 54.840 -0.127 0.000 0.745 206 L CB -0.727 41.211 42.059 -0.202 0.000 0.892 206 L HN 0.369 nan 8.230 nan 0.000 0.431 207 L N -0.160 121.041 121.223 -0.038 0.000 2.021 207 L HA -0.281 4.059 4.340 0.000 0.000 0.215 207 L C 2.574 179.450 176.870 0.009 0.000 1.074 207 L CA 1.588 56.423 54.840 -0.008 0.000 0.760 207 L CB -0.363 41.694 42.059 -0.003 0.000 0.889 207 L HN 0.312 nan 8.230 nan 0.000 0.433 208 E N -0.853 119.364 120.200 0.029 0.000 2.274 208 E HA -0.127 4.223 4.350 0.000 0.000 0.194 208 E C 1.748 178.358 176.600 0.017 0.000 0.996 208 E CA 0.808 57.233 56.400 0.041 0.000 0.840 208 E CB -0.049 29.707 29.700 0.093 0.000 0.772 208 E HN 0.503 nan 8.360 nan 0.000 0.491 209 A N 1.185 124.003 122.820 -0.003 0.000 2.345 209 A HA 0.045 4.365 4.320 0.000 0.000 0.225 209 A C 0.659 178.236 177.584 -0.012 0.000 1.243 209 A CA -0.035 51.994 52.037 -0.014 0.000 0.875 209 A CB -0.082 18.898 19.000 -0.032 0.000 0.929 209 A HN 0.241 nan 8.150 nan 0.000 0.502 210 N N -0.787 117.909 118.700 -0.006 0.000 2.735 210 N HA -0.157 4.583 4.740 0.000 0.000 0.248 210 N C -0.739 174.767 175.510 -0.007 0.000 1.083 210 N CA 0.762 53.809 53.050 -0.004 0.000 0.703 210 N CB -1.853 36.633 38.487 -0.002 0.000 1.005 210 N HN 0.547 nan 8.380 nan 0.000 0.550 211 I N 0.751 121.312 120.570 -0.014 0.000 2.336 211 I HA 0.185 4.355 4.170 0.000 0.000 0.292 211 I C 0.528 176.643 176.117 -0.002 0.000 0.991 211 I CA -0.842 60.448 61.300 -0.015 0.000 1.227 211 I CB 1.167 39.147 38.000 -0.033 0.000 1.366 211 I HN -0.011 nan 8.210 nan 0.000 0.466 212 E N 5.099 125.304 120.200 0.008 0.000 2.384 212 E HA 0.048 4.399 4.350 0.000 0.000 0.266 212 E C -0.575 176.056 176.600 0.053 0.000 1.012 212 E CA -0.203 56.217 56.400 0.032 0.000 0.901 212 E CB 0.719 30.428 29.700 0.015 0.000 0.967 212 E HN 0.301 nan 8.360 nan 0.000 0.435 213 F N 2.701 122.618 119.950 -0.055 0.000 2.484 213 F HA 0.142 4.670 4.527 0.001 0.000 0.360 213 F C 0.067 175.862 175.800 -0.008 0.000 1.101 213 F CA -0.265 57.705 58.000 -0.050 0.000 1.251 213 F CB 0.651 39.622 39.000 -0.048 0.000 1.132 213 F HN 0.152 nan 8.300 nan 0.000 0.570 214 D N 4.887 124.775 120.400 -0.854 0.000 2.575 214 D HA 0.159 4.800 4.640 0.000 0.000 0.250 214 D C 0.343 176.079 176.300 -0.940 0.000 1.279 214 D CA -0.277 53.306 54.000 -0.695 0.000 0.925 214 D CB 1.095 41.722 40.800 -0.288 0.000 1.261 214 D HN 0.750 nan 8.370 nan 0.000 0.567 215 E N 1.721 121.374 120.200 -0.913 0.000 2.267 215 E HA -0.134 4.216 4.350 0.000 0.000 0.197 215 E C 0.752 177.149 176.600 -0.338 0.000 0.998 215 E CA 0.712 56.801 56.400 -0.517 0.000 0.830 215 E CB 0.109 29.693 29.700 -0.192 0.000 0.751 215 E HN 0.538 nan 8.360 nan 0.000 0.491 216 N N 0.071 118.581 118.700 -0.316 0.000 2.515 216 N HA -0.023 4.717 4.740 0.000 0.000 0.185 216 N C 0.912 176.202 175.510 -0.366 0.000 1.109 216 N CA 0.142 53.013 53.050 -0.298 0.000 0.903 216 N CB 0.223 38.601 38.487 -0.181 0.000 0.969 216 N HN 0.091 nan 8.380 nan 0.000 0.450 217 L N 0.709 121.779 121.223 -0.255 0.000 2.700 217 L HA 0.238 4.578 4.340 0.000 0.000 0.234 217 L C -0.444 176.381 176.870 -0.074 0.000 1.156 217 L CA -0.100 54.703 54.840 -0.061 0.000 0.946 217 L CB 0.468 42.605 42.059 0.130 0.000 1.216 217 L HN -0.068 nan 8.230 nan 0.000 0.493 218 V N 0.010 119.729 119.914 -0.326 0.000 2.417 218 V HA 0.347 4.467 4.120 0.000 0.000 0.291 218 V C -0.644 175.181 176.094 -0.447 0.000 1.024 218 V CA -0.292 61.904 62.300 -0.174 0.000 0.861 218 V CB 1.595 33.412 31.823 -0.009 0.000 0.985 218 V HN 0.000 nan 8.190 nan 0.000 0.436 219 F N 2.754 122.705 119.950 0.003 0.000 2.430 219 F HA 0.484 5.011 4.527 -0.000 0.000 0.362 219 F C 0.635 176.419 175.800 -0.027 0.000 1.103 219 F CA -0.487 57.505 58.000 -0.013 0.000 1.045 219 F CB 1.180 40.166 39.000 -0.023 0.000 1.276 219 F HN 0.467 nan 8.300 nan 0.000 0.444 220 E N 0.864 121.106 120.200 0.070 0.000 2.283 220 E HA 0.542 4.892 4.350 0.000 0.000 0.267 220 E C 0.690 177.304 176.600 0.023 0.000 1.045 220 E CA -0.224 56.192 56.400 0.026 0.000 0.884 220 E CB 1.375 31.082 29.700 0.012 0.000 1.106 220 E HN 0.843 nan 8.360 nan 0.000 0.408 221 G N 1.975 110.756 108.800 -0.031 0.000 2.149 221 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 221 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 221 G C -0.463 174.402 174.900 -0.059 0.000 1.018 221 G CA -0.438 44.671 45.100 0.014 0.000 0.728 221 G HN 0.450 nan 8.290 nan 0.000 0.508 222 N N -0.350 118.186 118.700 -0.274 0.000 2.446 222 N HA 0.602 5.342 4.740 0.000 0.000 0.265 222 N C -0.051 175.275 175.510 -0.306 0.000 0.975 222 N CA -0.349 52.599 53.050 -0.170 0.000 0.928 222 N CB 1.305 39.745 38.487 -0.080 0.000 1.160 222 N HN 0.215 nan 8.380 nan 0.000 0.495 223 Y N -0.728 119.629 120.300 0.096 0.000 2.441 223 Y HA 0.098 4.648 4.550 0.000 0.000 0.266 223 Y C 1.153 177.062 175.900 0.016 0.000 1.093 223 Y CA -0.255 57.864 58.100 0.033 0.000 1.246 223 Y CB 0.572 39.019 38.460 -0.023 0.000 1.262 223 Y HN 0.393 nan 8.280 nan 0.000 0.518 224 S N -1.507 114.298 115.700 0.174 0.000 2.621 224 S HA 0.193 4.663 4.470 0.000 0.000 0.302 224 S C 0.526 175.208 174.600 0.137 0.000 1.093 224 S CA -0.642 57.648 58.200 0.149 0.000 1.017 224 S CB 1.281 64.562 63.200 0.135 0.000 1.077 224 S HN 0.268 nan 8.310 nan 0.000 0.517 225 Y N 1.860 122.183 120.300 0.037 0.000 2.114 225 Y HA -0.166 4.384 4.550 0.001 0.000 0.282 225 Y C 1.957 177.863 175.900 0.010 0.000 1.165 225 Y CA 2.533 60.645 58.100 0.021 0.000 1.148 225 Y CB -0.519 37.955 38.460 0.023 0.000 0.972 225 Y HN 0.839 nan 8.280 nan 0.000 0.504 226 E N 0.045 120.260 120.200 0.026 0.000 2.150 226 E HA -0.206 4.144 4.350 0.000 0.000 0.193 226 E C 2.191 178.734 176.600 -0.095 0.000 0.985 226 E CA 1.576 57.933 56.400 -0.072 0.000 0.814 226 E CB -0.264 29.458 29.700 0.038 0.000 0.752 226 E HN 0.634 nan 8.360 nan 0.000 0.466 227 Q N -0.316 119.461 119.800 -0.039 0.000 2.079 227 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 227 Q C 2.338 178.279 176.000 -0.099 0.000 0.974 227 Q CA 1.256 57.035 55.803 -0.039 0.000 0.840 227 Q CB -0.303 28.445 28.738 0.015 0.000 0.898 227 Q HN 0.424 nan 8.270 nan 0.000 0.430 228 G N 1.500 110.225 108.800 -0.125 0.000 2.446 228 G HA2 -0.280 3.681 3.960 0.000 0.000 0.217 228 G HA3 -0.280 3.681 3.960 0.000 0.000 0.217 228 G C 1.304 176.063 174.900 -0.234 0.000 1.168 228 G CA 0.759 45.757 45.100 -0.170 0.000 0.771 228 G HN 0.185 nan 8.290 nan 0.000 0.551 229 K N 0.514 120.727 120.400 -0.312 0.000 2.074 229 K HA -0.069 4.251 4.320 0.000 0.000 0.209 229 K C 2.858 179.332 176.600 -0.209 0.000 1.048 229 K CA 1.196 57.303 56.287 -0.300 0.000 0.926 229 K CB -0.253 32.030 32.500 -0.363 0.000 0.713 229 K HN 0.296 nan 8.250 nan 0.000 0.444 230 A N 0.920 123.639 122.820 -0.169 0.000 2.119 230 A HA -0.030 4.290 4.320 0.000 0.000 0.217 230 A C 1.956 179.457 177.584 -0.139 0.000 1.153 230 A CA 0.802 52.764 52.037 -0.125 0.000 0.692 230 A CB -0.315 18.637 19.000 -0.081 0.000 0.799 230 A HN 0.161 nan 8.150 nan 0.000 0.458 231 L N -1.074 120.039 121.223 -0.184 0.000 2.291 231 L HA -0.104 4.236 4.340 0.000 0.000 0.214 231 L C 2.995 179.686 176.870 -0.298 0.000 1.120 231 L CA 0.600 55.285 54.840 -0.258 0.000 0.799 231 L CB -0.475 41.385 42.059 -0.331 0.000 0.925 231 L HN 0.452 nan 8.230 nan 0.000 0.446 232 A N 0.463 123.120 122.820 -0.271 0.000 1.884 232 A HA -0.315 4.006 4.320 0.000 0.000 0.219 232 A C 2.173 179.602 177.584 -0.259 0.000 1.197 232 A CA 2.314 54.166 52.037 -0.309 0.000 0.637 232 A CB -0.544 18.285 19.000 -0.286 0.000 0.827 232 A HN 0.365 nan 8.150 nan 0.000 0.450 233 E N -0.606 119.485 120.200 -0.181 0.000 2.204 233 E HA -0.124 4.227 4.350 0.000 0.000 0.194 233 E C 2.167 178.711 176.600 -0.094 0.000 0.989 233 E CA 0.828 57.154 56.400 -0.124 0.000 0.824 233 E CB -0.061 29.587 29.700 -0.087 0.000 0.756 233 E HN 0.427 nan 8.360 nan 0.000 0.477 234 R N -0.257 120.175 120.500 -0.114 0.000 2.092 234 R HA -0.082 4.258 4.340 0.000 0.000 0.231 234 R C 2.183 178.461 176.300 -0.036 0.000 1.119 234 R CA 0.734 56.804 56.100 -0.050 0.000 0.970 234 R CB -0.790 29.484 30.300 -0.044 0.000 0.864 234 R HN 0.242 nan 8.270 nan 0.000 0.440 235 L N 0.615 121.728 121.223 -0.184 0.000 2.027 235 L HA -0.078 4.263 4.340 0.000 0.000 0.206 235 L C 2.473 179.365 176.870 0.037 0.000 1.074 235 L CA 1.342 56.132 54.840 -0.083 0.000 0.745 235 L CB -0.727 41.235 42.059 -0.160 0.000 0.898 235 L HN 0.045 nan 8.230 nan 0.000 0.433 236 L N -0.371 120.831 121.223 -0.035 0.000 2.042 236 L HA -0.237 4.103 4.340 0.000 0.000 0.210 236 L C 2.613 179.501 176.870 0.029 0.000 1.076 236 L CA 1.779 56.620 54.840 0.003 0.000 0.749 236 L CB -0.780 41.245 42.059 -0.058 0.000 0.893 236 L HN 0.485 nan 8.230 nan 0.000 0.432 237 E N 0.711 120.922 120.200 0.019 0.000 2.204 237 E HA -0.221 4.129 4.350 0.000 0.000 0.194 237 E C 1.911 178.541 176.600 0.050 0.000 0.989 237 E CA 0.892 57.309 56.400 0.029 0.000 0.824 237 E CB -0.117 29.596 29.700 0.022 0.000 0.756 237 E HN 0.484 nan 8.360 nan 0.000 0.477 238 R N 0.020 120.569 120.500 0.081 0.000 2.310 238 R HA 0.098 4.438 4.340 0.000 0.000 0.202 238 R C 1.021 177.370 176.300 0.083 0.000 0.933 238 R CA 0.481 56.636 56.100 0.091 0.000 1.054 238 R CB 0.298 30.686 30.300 0.148 0.000 0.985 238 R HN 0.417 nan 8.270 nan 0.000 0.489 239 G N 1.038 109.887 108.800 0.082 0.000 2.153 239 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 239 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 239 G C 0.267 175.225 174.900 0.097 0.000 0.994 239 G CA 0.160 45.307 45.100 0.078 0.000 0.698 239 G HN 0.521 nan 8.290 nan 0.000 0.521 240 A N 0.037 122.943 122.820 0.143 0.000 2.511 240 A HA 0.621 4.941 4.320 0.000 0.000 0.242 240 A C 1.494 179.172 177.584 0.157 0.000 1.069 240 A CA 1.548 53.677 52.037 0.154 0.000 0.763 240 A CB 0.283 19.420 19.000 0.230 0.000 1.001 240 A HN 1.598 nan 8.150 nan 0.000 0.498 241 T N -1.514 112.997 114.554 -0.072 0.000 3.044 241 T HA 0.447 4.798 4.350 0.000 0.000 0.260 241 T C 0.319 174.473 174.700 -0.911 0.000 1.019 241 T CA 0.508 62.447 62.100 -0.268 0.000 0.921 241 T CB -0.657 68.131 68.868 -0.133 0.000 1.053 241 T HN 1.623 nan 8.240 nan 0.000 0.533 242 S N -0.293 114.830 115.700 -0.962 0.000 2.611 242 S HA 0.815 5.286 4.470 0.000 0.000 0.268 242 S C -1.614 172.712 174.600 -0.456 0.000 1.156 242 S CA -0.659 56.946 58.200 -0.992 0.000 0.817 242 S CB 1.343 64.261 63.200 -0.470 0.000 1.122 242 S HN 1.077 nan 8.310 nan 0.000 0.466 243 A N 0.542 123.214 122.820 -0.248 0.000 2.547 243 A HA 0.749 5.069 4.320 0.000 0.000 0.297 243 A C -1.287 176.198 177.584 -0.165 0.000 1.056 243 A CA -0.743 51.238 52.037 -0.093 0.000 0.688 243 A CB 1.570 20.599 19.000 0.049 0.000 1.282 243 A HN 1.344 nan 8.150 nan 0.000 0.400 244 V N 1.686 121.415 119.914 -0.307 0.000 2.427 244 V HA 0.582 4.702 4.120 0.000 0.000 0.286 244 V C -0.332 175.322 176.094 -0.734 0.000 1.034 244 V CA -0.470 61.528 62.300 -0.504 0.000 0.893 244 V CB 1.296 32.733 31.823 -0.644 0.000 0.982 244 V HN 0.677 nan 8.190 nan 0.000 0.452 245 V N 3.735 123.364 119.914 -0.474 0.000 2.531 245 V HA 0.289 4.409 4.120 0.000 0.000 0.301 245 V C 0.964 176.880 176.094 -0.296 0.000 1.034 245 V CA 0.138 62.223 62.300 -0.359 0.000 0.865 245 V CB 1.762 33.470 31.823 -0.191 0.000 0.995 245 V HN 0.986 nan 8.190 nan 0.000 0.424 246 S N 2.698 118.212 115.700 -0.310 0.000 2.406 246 S HA 0.010 4.480 4.470 0.000 0.000 0.228 246 S C 0.517 174.869 174.600 -0.412 0.000 1.020 246 S CA 0.597 58.594 58.200 -0.338 0.000 0.965 246 S CB -0.296 62.652 63.200 -0.420 0.000 0.798 246 S HN 0.828 nan 8.310 nan 0.000 0.488 247 H N 0.996 119.990 119.070 -0.128 0.000 2.466 247 H HA 0.415 4.971 4.556 0.000 0.000 0.338 247 H C 0.073 175.348 175.328 -0.088 0.000 1.091 247 H CA -0.769 55.190 56.048 -0.149 0.000 1.207 247 H CB 1.296 30.979 29.762 -0.133 0.000 1.466 247 H HN 0.034 nan 8.280 nan 0.000 0.493 248 D N 1.482 121.914 120.400 0.054 0.000 2.123 248 D HA -0.167 4.473 4.640 0.000 0.000 0.196 248 D C 2.107 178.463 176.300 0.093 0.000 0.992 248 D CA 2.052 56.089 54.000 0.061 0.000 0.833 248 D CB -0.287 40.559 40.800 0.076 0.000 0.954 248 D HN 0.708 nan 8.370 nan 0.000 0.455 249 T N -0.747 113.871 114.554 0.107 0.000 2.746 249 T HA -0.117 4.234 4.350 0.000 0.000 0.267 249 T C 2.266 177.073 174.700 0.178 0.000 1.039 249 T CA 1.147 63.340 62.100 0.156 0.000 1.142 249 T CB -0.804 68.149 68.868 0.141 0.000 0.866 249 T HN -0.008 nan 8.240 nan 0.000 0.444 250 V N 2.402 122.384 119.914 0.114 0.000 2.295 250 V HA -0.085 4.035 4.120 0.000 0.000 0.246 250 V C 3.267 179.362 176.094 0.003 0.000 1.049 250 V CA 1.592 63.919 62.300 0.045 0.000 1.024 250 V CB -1.531 30.309 31.823 0.028 0.000 0.648 250 V HN 0.676 nan 8.190 nan 0.000 0.447 251 A N -0.076 122.753 122.820 0.014 0.000 1.902 251 A HA -0.160 4.161 4.320 0.000 0.000 0.217 251 A C 2.390 179.993 177.584 0.032 0.000 1.181 251 A CA 2.126 54.163 52.037 -0.000 0.000 0.623 251 A CB -0.713 18.286 19.000 -0.001 0.000 0.818 251 A HN 0.346 nan 8.150 nan 0.000 0.443 252 V N -0.077 119.897 119.914 0.100 0.000 2.407 252 V HA -0.165 3.956 4.120 0.000 0.000 0.248 252 V C 2.799 179.002 176.094 0.182 0.000 1.055 252 V CA 1.850 64.253 62.300 0.171 0.000 1.049 252 V CB -1.465 30.499 31.823 0.234 0.000 0.662 252 V HN 0.615 nan 8.190 nan 0.000 0.455 253 G N -0.102 108.737 108.800 0.066 0.000 2.421 253 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 253 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 253 G C 1.586 176.324 174.900 -0.270 0.000 1.171 253 G CA 1.159 46.012 45.100 -0.411 0.000 0.775 253 G HN 0.434 nan 8.290 nan 0.000 0.543 254 L N 0.039 121.160 121.223 -0.170 0.000 2.012 254 L HA 0.025 4.365 4.340 0.000 0.000 0.210 254 L C 2.569 179.348 176.870 -0.151 0.000 1.073 254 L CA 1.577 56.310 54.840 -0.178 0.000 0.748 254 L CB -0.523 41.449 42.059 -0.144 0.000 0.891 254 L HN 0.212 nan 8.230 nan 0.000 0.431 255 L N -1.232 119.949 121.223 -0.069 0.000 2.017 255 L HA -0.168 4.172 4.340 0.000 0.000 0.208 255 L C 2.524 179.375 176.870 -0.030 0.000 1.073 255 L CA 2.016 56.836 54.840 -0.032 0.000 0.745 255 L CB -0.918 41.153 42.059 0.019 0.000 0.894 255 L HN 0.281 nan 8.230 nan 0.000 0.432 256 S N -0.213 115.485 115.700 -0.004 0.000 2.365 256 S HA -0.239 4.231 4.470 0.000 0.000 0.225 256 S C 2.061 176.633 174.600 -0.047 0.000 1.039 256 S CA 1.395 59.606 58.200 0.018 0.000 1.033 256 S CB -0.667 62.581 63.200 0.080 0.000 0.887 256 S HN 0.698 nan 8.310 nan 0.000 0.447 257 A N 1.499 124.248 122.820 -0.118 0.000 1.898 257 A HA -0.038 4.282 4.320 0.000 0.000 0.216 257 A C 2.125 179.626 177.584 -0.138 0.000 1.181 257 A CA 1.323 53.278 52.037 -0.137 0.000 0.620 257 A CB -0.506 18.382 19.000 -0.186 0.000 0.819 257 A HN 0.359 nan 8.150 nan 0.000 0.442 258 M N -0.780 118.715 119.600 -0.175 0.000 2.080 258 M HA -0.150 4.330 4.480 0.000 0.000 0.260 258 M C 2.188 178.433 176.300 -0.092 0.000 1.068 258 M CA 1.485 56.676 55.300 -0.183 0.000 1.109 258 M CB -1.233 31.225 32.600 -0.237 0.000 1.342 258 M HN 0.340 nan 8.290 nan 0.000 0.405 259 M N -0.388 119.181 119.600 -0.051 0.000 2.159 259 M HA -0.174 4.306 4.480 0.000 0.000 0.263 259 M C 1.713 178.008 176.300 -0.008 0.000 1.063 259 M CA 1.481 56.775 55.300 -0.011 0.000 1.110 259 M CB -1.697 30.916 32.600 0.022 0.000 1.374 259 M HN 0.231 nan 8.290 nan 0.000 0.411 260 D N 0.659 121.047 120.400 -0.020 0.000 2.178 260 D HA -0.137 4.503 4.640 0.000 0.000 0.201 260 D C 1.546 177.830 176.300 -0.026 0.000 0.980 260 D CA 1.235 55.224 54.000 -0.017 0.000 0.842 260 D CB 0.142 40.926 40.800 -0.025 0.000 0.948 260 D HN 0.317 nan 8.370 nan 0.000 0.472 261 K N -1.241 119.132 120.400 -0.044 0.000 2.444 261 K HA 0.242 4.562 4.320 0.000 0.000 0.193 261 K C 1.141 177.722 176.600 -0.032 0.000 1.024 261 K CA 0.499 56.758 56.287 -0.046 0.000 1.077 261 K CB 0.563 33.019 32.500 -0.074 0.000 0.833 261 K HN 0.176 nan 8.250 nan 0.000 0.517 262 G N 1.474 110.261 108.800 -0.022 0.000 2.160 262 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 262 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 262 G C 0.129 175.024 174.900 -0.008 0.000 1.008 262 G CA -0.020 45.075 45.100 -0.008 0.000 0.724 262 G HN 0.124 nan 8.290 nan 0.000 0.514 263 V N 0.590 120.491 119.914 -0.021 0.000 2.637 263 V HA 0.218 4.338 4.120 0.000 0.000 0.296 263 V C 1.054 177.157 176.094 0.016 0.000 1.046 263 V CA 0.158 62.452 62.300 -0.010 0.000 1.066 263 V CB 1.211 33.002 31.823 -0.053 0.000 0.968 263 V HN 0.359 nan 8.190 nan 0.000 0.483 264 K N 3.893 124.314 120.400 0.035 0.000 2.312 264 K HA 0.451 4.771 4.320 0.000 0.000 0.287 264 K C -0.854 175.780 176.600 0.057 0.000 1.062 264 K CA -0.231 56.079 56.287 0.037 0.000 0.934 264 K CB 1.124 33.642 32.500 0.031 0.000 1.027 264 K HN 0.443 nan 8.250 nan 0.000 0.478 265 V N 5.796 125.735 119.914 0.042 0.000 2.448 265 V HA 0.214 4.334 4.120 0.000 0.000 0.295 265 V C -1.585 174.514 176.094 0.009 0.000 1.025 265 V CA -1.318 61.010 62.300 0.047 0.000 0.859 265 V CB 1.728 33.578 31.823 0.046 0.000 0.988 265 V HN 0.759 nan 8.190 nan 0.000 0.431 266 P HA 0.181 nan 4.420 nan 0.000 0.262 266 P C 0.618 177.921 177.300 0.006 0.000 1.304 266 P CA 0.040 63.145 63.100 0.008 0.000 0.859 266 P CB 0.798 32.490 31.700 -0.014 0.000 1.310 267 E N 0.756 120.964 120.200 0.014 0.000 2.051 267 E HA -0.146 4.204 4.350 0.000 0.000 0.192 267 E C 1.216 177.825 176.600 0.014 0.000 0.991 267 E CA 1.505 57.911 56.400 0.010 0.000 0.799 267 E CB -0.291 29.417 29.700 0.013 0.000 0.748 267 E HN 0.244 nan 8.360 nan 0.000 0.449 268 D N -2.024 118.402 120.400 0.044 0.000 2.423 268 D HA 0.153 4.793 4.640 0.000 0.000 0.208 268 D C -0.620 175.752 176.300 0.120 0.000 1.068 268 D CA 0.151 54.190 54.000 0.065 0.000 0.860 268 D CB 0.656 41.502 40.800 0.076 0.000 0.992 268 D HN 0.013 nan 8.370 nan 0.000 0.504 269 F N 1.134 121.069 119.950 -0.024 0.000 2.588 269 F HA 0.274 4.801 4.527 -0.000 0.000 0.314 269 F C -1.143 174.636 175.800 -0.035 0.000 1.134 269 F CA -0.652 57.330 58.000 -0.031 0.000 0.961 269 F CB 1.882 40.859 39.000 -0.038 0.000 1.239 269 F HN -0.392 nan 8.300 nan 0.000 0.448 270 E N 6.180 126.170 120.200 -0.349 0.000 2.238 270 E HA 0.662 5.012 4.350 0.000 0.000 0.267 270 E C -1.264 175.255 176.600 -0.136 0.000 0.887 270 E CA -0.889 55.418 56.400 -0.155 0.000 0.769 270 E CB 3.202 32.797 29.700 -0.174 0.000 1.187 270 E HN 0.458 nan 8.360 nan 0.000 0.416 271 I N 2.951 123.518 120.570 -0.004 0.000 2.582 271 I HA 0.435 4.606 4.170 0.000 0.000 0.292 271 I C -0.777 175.326 176.117 -0.024 0.000 1.066 271 I CA -0.700 60.612 61.300 0.019 0.000 1.053 271 I CB 1.745 39.798 38.000 0.089 0.000 1.241 271 I HN 0.339 nan 8.210 nan 0.000 0.421 272 I N 4.117 124.653 120.570 -0.057 0.000 2.447 272 I HA 0.312 4.482 4.170 0.000 0.000 0.287 272 I C 0.115 176.184 176.117 -0.079 0.000 1.023 272 I CA -0.274 60.992 61.300 -0.056 0.000 1.083 272 I CB 2.049 40.011 38.000 -0.063 0.000 1.245 272 I HN 0.512 nan 8.210 nan 0.000 0.434 273 S N 3.187 118.859 115.700 -0.046 0.000 2.681 273 S HA 0.514 4.984 4.470 0.000 0.000 0.270 273 S C 1.103 175.673 174.600 -0.051 0.000 1.209 273 S CA 0.106 58.276 58.200 -0.049 0.000 0.988 273 S CB 1.445 64.642 63.200 -0.005 0.000 1.006 273 S HN 0.809 nan 8.310 nan 0.000 0.558 274 G N -0.447 108.325 108.800 -0.048 0.000 2.719 274 G HA2 0.437 4.397 3.960 0.000 0.000 0.211 274 G HA3 0.437 4.397 3.960 0.000 0.000 0.211 274 G C 0.643 175.554 174.900 0.018 0.000 1.140 274 G CA 0.579 45.656 45.100 -0.037 0.000 0.790 274 G HN 0.886 nan 8.290 nan 0.000 0.529 275 A N -0.500 122.349 122.820 0.049 0.000 2.480 275 A HA 0.378 4.699 4.320 0.000 0.000 0.191 275 A C 0.891 178.531 177.584 0.094 0.000 1.503 275 A CA 0.837 52.944 52.037 0.117 0.000 1.110 275 A CB -0.037 19.136 19.000 0.288 0.000 1.401 275 A HN 0.316 nan 8.150 nan 0.000 0.533 276 N N 0.619 119.367 118.700 0.079 0.000 2.735 276 N HA -0.161 4.579 4.740 0.000 0.000 0.248 276 N C 0.217 175.796 175.510 0.114 0.000 1.083 276 N CA 0.876 53.981 53.050 0.092 0.000 0.703 276 N CB -1.800 36.733 38.487 0.077 0.000 1.005 276 N HN 0.870 nan 8.380 nan 0.000 0.550 277 S N -1.438 114.345 115.700 0.139 0.000 2.580 277 S HA 0.234 4.705 4.470 0.000 0.000 0.261 277 S C -0.977 173.694 174.600 0.118 0.000 1.366 277 S CA -0.403 57.881 58.200 0.140 0.000 0.996 277 S CB 0.740 64.056 63.200 0.192 0.000 0.902 277 S HN 0.072 nan 8.310 nan 0.000 0.566 278 P HA -0.156 nan 4.420 nan 0.000 0.217 278 P C 1.558 178.967 177.300 0.182 0.000 1.148 278 P CA 1.451 64.628 63.100 0.129 0.000 0.828 278 P CB -0.439 31.345 31.700 0.140 0.000 0.783 279 I N -2.621 118.065 120.570 0.194 0.000 2.454 279 I HA -0.195 3.975 4.170 0.000 0.000 0.254 279 I C 1.995 178.237 176.117 0.207 0.000 1.156 279 I CA 2.078 63.528 61.300 0.250 0.000 1.433 279 I CB -1.908 36.182 38.000 0.150 0.000 1.082 279 I HN -0.029 nan 8.210 nan 0.000 0.432 280 T N -1.223 113.404 114.554 0.121 0.000 2.929 280 T HA -0.262 4.088 4.350 0.000 0.000 0.271 280 T C 1.902 176.612 174.700 0.016 0.000 1.085 280 T CA 1.561 63.710 62.100 0.081 0.000 1.125 280 T CB -0.587 68.329 68.868 0.080 0.000 0.874 280 T HN 0.649 nan 8.240 nan 0.000 0.494 281 Q N -0.260 119.483 119.800 -0.095 0.000 2.226 281 Q HA -0.122 4.219 4.340 0.000 0.000 0.204 281 Q C 0.794 176.581 176.000 -0.357 0.000 0.975 281 Q CA 1.275 56.897 55.803 -0.303 0.000 0.866 281 Q CB -0.213 28.194 28.738 -0.552 0.000 0.915 281 Q HN 0.792 nan 8.270 nan 0.000 0.440 282 Y N 0.185 120.518 120.300 0.055 0.000 2.524 282 Y HA 0.142 4.692 4.550 0.000 0.000 0.266 282 Y C 0.514 176.459 175.900 0.075 0.000 1.180 282 Y CA 0.178 58.311 58.100 0.055 0.000 1.244 282 Y CB 0.287 38.767 38.460 0.033 0.000 1.125 282 Y HN 0.020 nan 8.280 nan 0.000 0.524 283 T N -2.232 112.418 114.554 0.160 0.000 2.910 283 T HA 0.316 4.667 4.350 0.000 0.000 0.293 283 T C -1.051 173.757 174.700 0.180 0.000 1.015 283 T CA -0.336 61.853 62.100 0.149 0.000 1.094 283 T CB 1.296 70.222 68.868 0.096 0.000 0.968 283 T HN 0.206 nan 8.240 nan 0.000 0.521 284 Y N 3.107 123.445 120.300 0.062 0.000 2.361 284 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 284 Y C -2.316 173.610 175.900 0.043 0.000 1.044 284 Y CA -2.147 55.981 58.100 0.046 0.000 1.085 284 Y CB 1.511 39.996 38.460 0.042 0.000 1.194 284 Y HN 0.701 nan 8.280 nan 0.000 0.438 285 P HA 0.068 nan 4.420 nan 0.000 0.269 285 P C -0.428 176.698 177.300 -0.290 0.000 1.217 285 P CA -0.155 62.547 63.100 -0.664 0.000 0.783 285 P CB 0.442 31.907 31.700 -0.392 0.000 0.898 286 T N -0.803 113.591 114.554 -0.267 0.000 2.930 286 T HA 0.210 4.560 4.350 0.000 0.000 0.306 286 T C 0.079 174.746 174.700 -0.055 0.000 1.045 286 T CA -0.701 61.341 62.100 -0.097 0.000 1.134 286 T CB 0.235 69.064 68.868 -0.066 0.000 0.961 286 T HN 0.305 nan 8.240 nan 0.000 0.545 287 L N 3.581 124.799 121.223 -0.007 0.000 2.262 287 L HA 0.398 4.738 4.340 0.000 0.000 0.288 287 L C 0.311 177.202 176.870 0.034 0.000 1.035 287 L CA -0.033 54.815 54.840 0.014 0.000 0.820 287 L CB 0.891 42.970 42.059 0.033 0.000 1.204 287 L HN 0.889 nan 8.230 nan 0.000 0.424 288 T N 3.359 117.928 114.554 0.026 0.000 2.928 288 T HA 0.325 4.675 4.350 0.000 0.000 0.305 288 T C -0.065 174.658 174.700 0.038 0.000 1.035 288 T CA 0.230 62.355 62.100 0.043 0.000 1.145 288 T CB 0.412 69.293 68.868 0.022 0.000 0.963 288 T HN 0.677 nan 8.240 nan 0.000 0.545 289 S N 1.692 117.425 115.700 0.054 0.000 2.537 289 S HA 0.406 4.876 4.470 0.000 0.000 0.270 289 S C -0.560 174.020 174.600 -0.032 0.000 1.142 289 S CA -0.813 57.397 58.200 0.016 0.000 0.870 289 S CB 1.097 64.318 63.200 0.035 0.000 1.112 289 S HN 0.477 nan 8.310 nan 0.000 0.466 290 V N 4.267 124.156 119.914 -0.042 0.000 2.557 290 V HA 0.076 4.197 4.120 0.000 0.000 0.301 290 V C 0.568 176.583 176.094 -0.131 0.000 1.026 290 V CA 0.149 62.409 62.300 -0.067 0.000 1.137 290 V CB -0.023 31.772 31.823 -0.047 0.000 0.917 290 V HN 0.787 nan 8.190 nan 0.000 0.484 291 N N 4.916 123.437 118.700 -0.298 0.000 2.420 291 N HA 0.218 4.958 4.740 0.000 0.000 0.249 291 N C -0.345 175.098 175.510 -0.113 0.000 1.033 291 N CA -0.192 52.655 53.050 -0.338 0.000 0.944 291 N CB 0.658 38.583 38.487 -0.937 0.000 1.113 291 N HN 0.723 nan 8.380 nan 0.000 0.502 292 Q N 3.192 122.985 119.800 -0.011 0.000 2.235 292 Q HA 0.322 4.663 4.340 0.000 0.000 0.250 292 Q C -2.063 173.959 176.000 0.037 0.000 0.909 292 Q CA -1.884 53.944 55.803 0.041 0.000 0.910 292 Q CB 1.542 30.340 28.738 0.100 0.000 1.223 292 Q HN 0.535 nan 8.270 nan 0.000 0.432 293 P HA 0.062 nan 4.420 nan 0.000 0.231 293 P C 0.191 177.523 177.300 0.053 0.000 1.811 293 P CA 0.151 63.286 63.100 0.059 0.000 1.051 293 P CB 0.035 31.771 31.700 0.061 0.000 1.951 294 L N 0.904 122.147 121.223 0.034 0.000 2.017 294 L HA -0.210 4.131 4.340 0.000 0.000 0.208 294 L C 2.434 179.313 176.870 0.015 0.000 1.073 294 L CA 1.679 56.497 54.840 -0.036 0.000 0.745 294 L CB -1.082 40.917 42.059 -0.099 0.000 0.894 294 L HN 0.168 nan 8.230 nan 0.000 0.432 295 Y N 1.296 121.577 120.300 -0.031 0.000 2.165 295 Y HA -0.325 4.226 4.550 0.000 0.000 0.286 295 Y C 2.337 178.235 175.900 -0.003 0.000 1.155 295 Y CA 1.956 60.049 58.100 -0.013 0.000 1.164 295 Y CB -0.169 38.291 38.460 -0.000 0.000 0.978 295 Y HN 0.240 nan 8.280 nan 0.000 0.513 296 D N 0.077 120.565 120.400 0.147 0.000 2.178 296 D HA -0.162 4.478 4.640 0.000 0.000 0.202 296 D C 2.299 178.592 176.300 -0.011 0.000 0.974 296 D CA 1.268 55.310 54.000 0.070 0.000 0.841 296 D CB -0.358 40.507 40.800 0.110 0.000 0.953 296 D HN 0.417 nan 8.370 nan 0.000 0.478 297 L N 0.587 121.803 121.223 -0.012 0.000 2.012 297 L HA -0.119 4.222 4.340 0.000 0.000 0.210 297 L C 2.589 179.437 176.870 -0.037 0.000 1.073 297 L CA 1.570 56.403 54.840 -0.012 0.000 0.748 297 L CB -0.748 41.306 42.059 -0.008 0.000 0.891 297 L HN 0.094 nan 8.230 nan 0.000 0.431 298 G N -0.683 108.061 108.800 -0.094 0.000 2.421 298 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 298 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 298 G C 1.764 176.577 174.900 -0.145 0.000 1.171 298 G CA 0.799 45.827 45.100 -0.119 0.000 0.775 298 G HN 0.468 nan 8.290 nan 0.000 0.543 299 A N 0.090 122.763 122.820 -0.245 0.000 1.877 299 A HA 0.054 4.374 4.320 0.000 0.000 0.216 299 A C 2.613 180.163 177.584 -0.056 0.000 1.186 299 A CA 1.921 53.844 52.037 -0.189 0.000 0.620 299 A CB -0.734 18.125 19.000 -0.235 0.000 0.822 299 A HN 0.267 nan 8.150 nan 0.000 0.443 300 V N -0.169 119.726 119.914 -0.031 0.000 2.343 300 V HA -0.241 3.879 4.120 0.000 0.000 0.247 300 V C 3.049 179.154 176.094 0.019 0.000 1.051 300 V CA 1.918 64.223 62.300 0.008 0.000 1.036 300 V CB -1.189 30.644 31.823 0.017 0.000 0.654 300 V HN 0.626 nan 8.190 nan 0.000 0.451 301 A N -0.645 122.183 122.820 0.013 0.000 1.902 301 A HA -0.265 4.055 4.320 0.000 0.000 0.217 301 A C 2.143 179.750 177.584 0.038 0.000 1.181 301 A CA 2.397 54.453 52.037 0.032 0.000 0.623 301 A CB -0.521 18.501 19.000 0.037 0.000 0.818 301 A HN 0.466 nan 8.150 nan 0.000 0.443 302 M N -0.383 119.234 119.600 0.029 0.000 2.254 302 M HA -0.001 4.479 4.480 0.000 0.000 0.265 302 M C 1.978 178.331 176.300 0.090 0.000 1.066 302 M CA 1.281 56.617 55.300 0.059 0.000 1.123 302 M CB -0.447 32.183 32.600 0.050 0.000 1.388 302 M HN 0.380 nan 8.290 nan 0.000 0.425 303 R N -0.697 119.848 120.500 0.075 0.000 2.081 303 R HA -0.158 4.182 4.340 0.000 0.000 0.235 303 R C 2.063 178.403 176.300 0.067 0.000 1.131 303 R CA 1.632 57.786 56.100 0.089 0.000 0.960 303 R CB -0.856 29.487 30.300 0.071 0.000 0.856 303 R HN 0.350 nan 8.270 nan 0.000 0.436 304 L N 0.829 122.082 121.223 0.050 0.000 2.005 304 L HA -0.125 4.215 4.340 0.000 0.000 0.207 304 L C 2.045 178.936 176.870 0.034 0.000 1.072 304 L CA 1.498 56.361 54.840 0.039 0.000 0.744 304 L CB -0.667 41.414 42.059 0.037 0.000 0.895 304 L HN 0.104 nan 8.230 nan 0.000 0.433 305 L N -0.696 120.551 121.223 0.040 0.000 2.079 305 L HA -0.204 4.136 4.340 0.000 0.000 0.210 305 L C 2.334 179.214 176.870 0.017 0.000 1.081 305 L CA 2.390 57.247 54.840 0.028 0.000 0.752 305 L CB -1.106 40.974 42.059 0.035 0.000 0.896 305 L HN 0.366 nan 8.230 nan 0.000 0.433 306 T N -0.478 114.105 114.554 0.048 0.000 2.720 306 T HA -0.225 4.126 4.350 0.000 0.000 0.268 306 T C 1.856 176.542 174.700 -0.022 0.000 1.037 306 T CA 1.895 64.016 62.100 0.034 0.000 1.144 306 T CB -0.142 68.761 68.868 0.060 0.000 0.864 306 T HN 0.399 nan 8.240 nan 0.000 0.444 307 K N 0.682 121.079 120.400 -0.006 0.000 2.057 307 K HA 0.100 4.420 4.320 0.000 0.000 0.206 307 K C 2.275 178.863 176.600 -0.020 0.000 1.050 307 K CA 0.879 57.158 56.287 -0.014 0.000 0.935 307 K CB -0.315 32.186 32.500 0.002 0.000 0.715 307 K HN 0.273 nan 8.250 nan 0.000 0.439 308 L N 0.563 121.778 121.223 -0.015 0.000 2.042 308 L HA -0.173 4.167 4.340 0.000 0.000 0.210 308 L C 2.510 179.358 176.870 -0.037 0.000 1.076 308 L CA 1.305 56.134 54.840 -0.019 0.000 0.749 308 L CB -0.428 41.625 42.059 -0.010 0.000 0.893 308 L HN 0.253 nan 8.230 nan 0.000 0.432 309 M N -0.721 118.845 119.600 -0.056 0.000 2.319 309 M HA -0.139 4.341 4.480 0.000 0.000 0.265 309 M C 1.787 178.036 176.300 -0.086 0.000 1.068 309 M CA 1.348 56.595 55.300 -0.089 0.000 1.118 309 M CB -0.112 32.399 32.600 -0.148 0.000 1.395 309 M HN 0.236 nan 8.290 nan 0.000 0.435 310 L N 0.204 121.385 121.223 -0.070 0.000 2.627 310 L HA 0.026 4.367 4.340 0.000 0.000 0.233 310 L C 0.510 177.356 176.870 -0.039 0.000 1.144 310 L CA 0.183 54.989 54.840 -0.057 0.000 0.892 310 L CB -0.304 41.721 42.059 -0.056 0.000 1.039 310 L HN 0.299 nan 8.230 nan 0.000 0.442 311 K N -0.326 120.053 120.400 -0.035 0.000 3.281 311 K HA -0.178 4.142 4.320 0.000 0.000 0.295 311 K C -0.374 176.215 176.600 -0.018 0.000 1.233 311 K CA 0.618 56.890 56.287 -0.025 0.000 0.866 311 K CB -1.526 30.960 32.500 -0.023 0.000 1.265 311 K HN 0.506 nan 8.250 nan 0.000 0.482 312 E N 1.706 121.895 120.200 -0.018 0.000 2.313 312 E HA 0.096 4.447 4.350 0.000 0.000 0.276 312 E C -0.233 176.363 176.600 -0.006 0.000 1.031 312 E CA -0.620 55.773 56.400 -0.011 0.000 0.857 312 E CB 0.678 30.372 29.700 -0.010 0.000 1.040 312 E HN 0.013 nan 8.360 nan 0.000 0.408 313 D N 2.065 122.463 120.400 -0.003 0.000 2.390 313 D HA 0.100 4.740 4.640 0.000 0.000 0.249 313 D C -0.554 175.748 176.300 0.003 0.000 1.144 313 D CA 0.059 54.059 54.000 -0.001 0.000 0.880 313 D CB 1.286 42.086 40.800 -0.000 0.000 1.182 313 D HN 0.025 nan 8.370 nan 0.000 0.451 314 V N 3.559 123.476 119.914 0.004 0.000 2.378 314 V HA 0.020 4.140 4.120 0.000 0.000 0.288 314 V C 0.932 177.031 176.094 0.008 0.000 1.016 314 V CA -0.699 61.606 62.300 0.008 0.000 0.840 314 V CB 1.511 33.341 31.823 0.011 0.000 0.994 314 V HN 0.406 nan 8.190 nan 0.000 0.431 315 E N 3.662 123.867 120.200 0.009 0.000 2.019 315 E HA -0.211 4.140 4.350 0.000 0.000 0.208 315 E C 0.446 177.052 176.600 0.010 0.000 1.030 315 E CA 1.404 57.809 56.400 0.008 0.000 0.856 315 E CB -0.226 29.479 29.700 0.008 0.000 0.781 315 E HN 0.620 nan 8.360 nan 0.000 0.471 316 Q N 0.765 120.572 119.800 0.012 0.000 2.368 316 Q HA 0.341 4.681 4.340 0.000 0.000 0.256 316 Q C -0.470 175.541 176.000 0.018 0.000 0.980 316 Q CA 0.077 55.889 55.803 0.014 0.000 0.887 316 Q CB 1.030 29.776 28.738 0.014 0.000 1.221 316 Q HN 0.382 nan 8.270 nan 0.000 0.458 317 N N 0.746 119.458 118.700 0.019 0.000 2.205 317 N HA 0.016 4.756 4.740 0.000 0.000 0.201 317 N C -0.458 175.070 175.510 0.031 0.000 1.128 317 N CA 0.001 53.066 53.050 0.024 0.000 0.867 317 N CB 0.831 39.331 38.487 0.022 0.000 0.996 317 N HN 0.263 nan 8.380 nan 0.000 0.503 318 Q N 1.692 121.509 119.800 0.029 0.000 2.563 318 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 318 Q C -0.756 175.262 176.000 0.031 0.000 1.106 318 Q CA 0.040 55.864 55.803 0.035 0.000 0.913 318 Q CB 1.296 30.053 28.738 0.032 0.000 1.175 318 Q HN 0.295 nan 8.270 nan 0.000 0.540 319 L N 1.536 122.780 121.223 0.035 0.000 2.307 319 L HA 0.589 4.929 4.340 0.000 0.000 0.282 319 L C -0.086 176.798 176.870 0.023 0.000 1.051 319 L CA -1.006 53.851 54.840 0.028 0.000 0.804 319 L CB 1.418 43.496 42.059 0.030 0.000 1.197 319 L HN 0.086 nan 8.230 nan 0.000 0.431 320 V N 4.679 124.601 119.914 0.013 0.000 2.483 320 V HA 0.426 4.546 4.120 0.000 0.000 0.297 320 V C -0.004 176.093 176.094 0.005 0.000 1.027 320 V CA -0.449 61.850 62.300 -0.001 0.000 0.855 320 V CB 1.958 33.779 31.823 -0.005 0.000 0.995 320 V HN 0.532 nan 8.190 nan 0.000 0.424 321 L N 3.077 124.302 121.223 0.003 0.000 2.344 321 L HA 0.598 4.938 4.340 0.000 0.000 0.272 321 L C 0.008 176.897 176.870 0.032 0.000 1.035 321 L CA -0.844 54.006 54.840 0.018 0.000 0.807 321 L CB 1.414 43.486 42.059 0.022 0.000 1.237 321 L HN 0.523 nan 8.230 nan 0.000 0.442 322 D N 0.504 120.920 120.400 0.025 0.000 2.368 322 D HA 0.185 4.825 4.640 0.000 0.000 0.240 322 D C -0.204 176.122 176.300 0.043 0.000 1.169 322 D CA 0.268 54.274 54.000 0.009 0.000 0.906 322 D CB 0.627 41.405 40.800 -0.037 0.000 1.187 322 D HN 0.507 nan 8.370 nan 0.000 0.435 323 H N -1.825 117.222 119.070 -0.038 0.000 2.908 323 H HA 0.690 5.246 4.556 0.000 0.000 0.350 323 H C -0.833 174.450 175.328 -0.075 0.000 1.217 323 H CA -0.790 55.217 56.048 -0.067 0.000 1.168 323 H CB 1.403 31.123 29.762 -0.070 0.000 1.891 323 H HN 0.284 nan 8.280 nan 0.000 0.566 324 E N 0.123 120.255 120.200 -0.114 0.000 2.445 324 E HA 0.545 4.896 4.350 0.000 0.000 0.273 324 E C -0.753 175.767 176.600 -0.134 0.000 0.961 324 E CA -0.880 55.424 56.400 -0.159 0.000 0.807 324 E CB 2.895 32.507 29.700 -0.148 0.000 1.362 324 E HN 0.417 nan 8.360 nan 0.000 0.453 325 I N 1.826 122.357 120.570 -0.065 0.000 2.406 325 I HA 0.319 4.489 4.170 0.000 0.000 0.290 325 I C -1.093 175.086 176.117 0.103 0.000 0.999 325 I CA -0.709 60.572 61.300 -0.032 0.000 1.124 325 I CB 0.730 38.758 38.000 0.046 0.000 1.289 325 I HN 0.278 nan 8.210 nan 0.000 0.441 326 F N 3.881 123.852 119.950 0.034 0.000 2.385 326 F HA 0.309 4.836 4.527 0.000 0.000 0.360 326 F C 0.706 176.510 175.800 0.006 0.000 1.122 326 F CA -0.984 57.025 58.000 0.016 0.000 1.090 326 F CB 1.187 40.196 39.000 0.014 0.000 1.150 326 F HN 0.272 nan 8.300 nan 0.000 0.472 327 S N 5.220 121.030 115.700 0.184 0.000 2.489 327 S HA 0.623 5.093 4.470 0.000 0.000 0.277 327 S C 0.476 175.108 174.600 0.053 0.000 1.230 327 S CA -0.562 57.690 58.200 0.087 0.000 1.053 327 S CB 1.024 64.257 63.200 0.055 0.000 0.955 327 S HN 0.581 nan 8.310 nan 0.000 0.488 328 R N 1.469 121.989 120.500 0.034 0.000 3.416 328 R HA 0.477 4.817 4.340 0.000 0.000 0.236 328 R C 0.430 176.719 176.300 -0.018 0.000 1.576 328 R CA -1.001 55.102 56.100 0.005 0.000 1.011 328 R CB 0.509 30.815 30.300 0.011 0.000 1.670 328 R HN 0.386 nan 8.270 nan 0.000 0.519 329 R N 0.713 121.185 120.500 -0.046 0.000 2.334 329 R HA 0.073 4.413 4.340 0.000 0.000 0.220 329 R C 1.009 177.272 176.300 -0.061 0.000 0.917 329 R CA 0.442 56.502 56.100 -0.066 0.000 1.073 329 R CB 0.354 30.585 30.300 -0.115 0.000 1.056 329 R HN 0.496 nan 8.270 nan 0.000 0.506 330 S N -0.649 115.028 115.700 -0.038 0.000 2.556 330 S HA 0.008 4.478 4.470 0.000 0.000 0.216 330 S C 0.749 175.341 174.600 -0.014 0.000 0.970 330 S CA -0.311 57.878 58.200 -0.018 0.000 0.912 330 S CB 0.176 63.374 63.200 -0.002 0.000 0.790 330 S HN 0.177 nan 8.310 nan 0.000 0.504 331 T N -1.171 113.371 114.554 -0.021 0.000 2.916 331 T HA 0.582 4.932 4.350 0.000 0.000 0.292 331 T C -0.598 174.087 174.700 -0.025 0.000 1.055 331 T CA -1.023 61.061 62.100 -0.028 0.000 1.009 331 T CB 1.774 70.627 68.868 -0.025 0.000 1.118 331 T HN 0.081 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.382 120.400 -0.029 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 332 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543