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 2r7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISKDEILEI FDKYNKDEIT IATLGSHTSL HILKGAKLEG FSTVCITMKG DATA SEQUENCE RDVPYKRFKV ADKFIYVDNF SDIKNEEIQE KLRELNSIVV PHGSFIAYCG DATA SEQUENCE LDNVENSFLV PMFGNRRILR WESERSLEGK LLREAGLRVP KKYESPEDID DATA SEQUENCE GTVIVKFPXX XXXXGYFIAS STEEFYKKAE DLKKRGILTD EDIANAHIEE DATA SEQUENCE YVVGTNFCIH YFYSPLKDEV ELLGMDKRYE SNIDGLVRIP AKDQLEMNIN DATA SEQUENCE PSYVITGNIP VVIRESLLPQ VFEMGDKLVA KAKELVPPGM IGPFCLQSLC DATA SEQUENCE NENLELVVFE MSARVDGGTN SFMNGGPYSF LYNGEPLSMG QRIAREIKMA DATA SEQUENCE LQLDMIDKII S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 I N 2.019 122.606 120.570 0.028 0.000 3.015 2 I HA -0.079 4.105 4.170 0.023 0.000 0.309 2 I C 0.423 176.548 176.117 0.014 0.000 1.229 2 I CA 0.477 61.792 61.300 0.025 0.000 1.430 2 I CB 0.270 38.294 38.000 0.041 0.000 1.347 2 I HN 0.340 nan 8.210 nan 0.000 0.544 3 S N 5.573 121.276 115.700 0.006 0.000 2.652 3 S HA 0.155 4.639 4.470 0.023 0.000 0.270 3 S C 1.072 175.666 174.600 -0.010 0.000 1.243 3 S CA -0.607 57.591 58.200 -0.002 0.000 0.999 3 S CB 1.429 64.628 63.200 -0.003 0.000 0.973 3 S HN 0.702 nan 8.310 nan 0.000 0.544 4 K N 1.157 121.547 120.400 -0.017 0.000 2.031 4 K HA -0.074 4.260 4.320 0.023 0.000 0.205 4 K C 0.987 177.574 176.600 -0.022 0.000 1.049 4 K CA 1.581 57.852 56.287 -0.027 0.000 0.939 4 K CB -0.229 32.251 32.500 -0.034 0.000 0.717 4 K HN 0.615 nan 8.250 nan 0.000 0.438 5 D N 0.757 121.148 120.400 -0.015 0.000 2.178 5 D HA -0.189 4.465 4.640 0.023 0.000 0.201 5 D C 1.645 177.940 176.300 -0.009 0.000 0.980 5 D CA 1.029 55.023 54.000 -0.009 0.000 0.842 5 D CB -0.030 40.766 40.800 -0.006 0.000 0.948 5 D HN 0.423 nan 8.370 nan 0.000 0.472 6 E N -0.166 120.028 120.200 -0.010 0.000 2.204 6 E HA -0.134 4.231 4.350 0.023 0.000 0.195 6 E C 1.816 178.404 176.600 -0.019 0.000 0.990 6 E CA 0.486 56.880 56.400 -0.011 0.000 0.821 6 E CB 0.206 29.902 29.700 -0.007 0.000 0.750 6 E HN 0.113 nan 8.360 nan 0.000 0.477 7 I N 0.505 121.061 120.570 -0.023 0.000 2.731 7 I HA -0.114 4.070 4.170 0.023 0.000 0.260 7 I C 2.121 178.219 176.117 -0.031 0.000 1.138 7 I CA 0.584 61.861 61.300 -0.037 0.000 1.461 7 I CB -0.500 37.475 38.000 -0.042 0.000 1.128 7 I HN 0.244 nan 8.210 nan 0.000 0.438 8 L N 0.355 121.570 121.223 -0.013 0.000 2.131 8 L HA -0.184 4.170 4.340 0.023 0.000 0.210 8 L C 2.110 179.011 176.870 0.051 0.000 1.092 8 L CA 1.330 56.190 54.840 0.034 0.000 0.759 8 L CB -0.351 41.721 42.059 0.023 0.000 0.903 8 L HN 0.289 nan 8.230 nan 0.000 0.435 9 E N -0.374 119.831 120.200 0.008 0.000 2.371 9 E HA -0.070 4.294 4.350 0.023 0.000 0.194 9 E C 2.141 178.721 176.600 -0.033 0.000 1.012 9 E CA 0.284 56.681 56.400 -0.005 0.000 0.860 9 E CB 0.341 30.037 29.700 -0.006 0.000 0.811 9 E HN 0.414 nan 8.360 nan 0.000 0.502 10 I N 0.354 120.891 120.570 -0.056 0.000 2.333 10 I HA -0.180 4.004 4.170 0.023 0.000 0.246 10 I C 2.150 178.100 176.117 -0.278 0.000 1.106 10 I CA 1.057 62.288 61.300 -0.115 0.000 1.411 10 I CB -0.609 37.318 38.000 -0.121 0.000 1.082 10 I HN 0.115 nan 8.210 nan 0.000 0.420 11 F N 2.167 121.841 119.950 -0.461 0.000 2.407 11 F HA -0.171 4.369 4.527 0.023 0.000 0.299 11 F C 1.936 177.589 175.800 -0.244 0.000 1.097 11 F CA 1.210 58.829 58.000 -0.634 0.000 1.422 11 F CB -0.007 38.767 39.000 -0.376 0.000 1.067 11 F HN 0.042 nan 8.300 nan 0.000 0.539 12 D N 0.454 120.750 120.400 -0.172 0.000 2.224 12 D HA -0.096 4.558 4.640 0.023 0.000 0.205 12 D C 1.709 177.935 176.300 -0.123 0.000 0.965 12 D CA 0.990 54.902 54.000 -0.147 0.000 0.852 12 D CB -0.124 40.654 40.800 -0.036 0.000 0.947 12 D HN 0.358 nan 8.370 nan 0.000 0.494 13 K N -0.304 120.051 120.400 -0.076 0.000 2.487 13 K HA -0.018 4.316 4.320 0.023 0.000 0.192 13 K C -0.022 176.633 176.600 0.090 0.000 1.027 13 K CA -0.088 56.202 56.287 0.005 0.000 1.054 13 K CB 0.257 32.776 32.500 0.033 0.000 0.824 13 K HN 0.094 nan 8.250 nan 0.000 0.510 14 Y N 1.937 122.102 120.300 -0.225 0.000 2.359 14 Y HA 0.012 4.575 4.550 0.023 0.000 0.330 14 Y C 0.830 176.592 175.900 -0.229 0.000 1.143 14 Y CA -1.617 56.335 58.100 -0.248 0.000 1.318 14 Y CB 0.145 38.349 38.460 -0.427 0.000 1.234 14 Y HN -0.022 nan 8.280 nan 0.000 0.522 15 N N 4.093 122.759 118.700 -0.057 0.000 2.400 15 N HA -0.070 4.684 4.740 0.023 0.000 0.278 15 N C 0.577 176.048 175.510 -0.066 0.000 1.247 15 N CA 0.199 53.207 53.050 -0.069 0.000 0.970 15 N CB 0.383 38.825 38.487 -0.074 0.000 1.312 15 N HN 0.416 nan 8.380 nan 0.000 0.488 16 K N 1.769 122.128 120.400 -0.069 0.000 2.519 16 K HA -0.070 4.265 4.320 0.023 0.000 0.196 16 K C 0.090 176.693 176.600 0.005 0.000 1.041 16 K CA 0.598 56.864 56.287 -0.035 0.000 0.954 16 K CB 0.370 32.848 32.500 -0.036 0.000 0.774 16 K HN 0.550 nan 8.250 nan 0.000 0.480 17 D N 0.820 121.210 120.400 -0.015 0.000 2.354 17 D HA -0.019 4.635 4.640 0.023 0.000 0.209 17 D C 0.224 176.511 176.300 -0.021 0.000 1.015 17 D CA 0.472 54.461 54.000 -0.018 0.000 0.867 17 D CB 0.447 41.232 40.800 -0.025 0.000 0.933 17 D HN 0.357 nan 8.370 nan 0.000 0.520 18 E N 0.608 120.797 120.200 -0.018 0.000 3.157 18 E HA 0.132 4.496 4.350 0.023 0.000 0.203 18 E C -0.186 176.419 176.600 0.008 0.000 0.982 18 E CA -0.388 56.000 56.400 -0.020 0.000 1.217 18 E CB 1.190 30.862 29.700 -0.047 0.000 1.123 18 E HN -0.013 nan 8.360 nan 0.000 0.457 19 I N 3.060 123.683 120.570 0.087 0.000 2.587 19 I HA -0.015 4.170 4.170 0.023 0.000 0.284 19 I C 1.163 177.444 176.117 0.273 0.000 1.134 19 I CA 0.643 62.063 61.300 0.200 0.000 1.410 19 I CB -0.280 37.941 38.000 0.368 0.000 1.392 19 I HN 0.100 nan 8.210 nan 0.000 0.545 20 T N 5.097 119.742 114.554 0.152 0.000 2.952 20 T HA 0.759 5.123 4.350 0.023 0.000 0.286 20 T C -0.076 174.635 174.700 0.017 0.000 1.024 20 T CA -0.813 61.363 62.100 0.127 0.000 1.029 20 T CB 2.035 70.916 68.868 0.021 0.000 1.094 20 T HN 0.289 nan 8.240 nan 0.000 0.515 21 I N 1.448 121.965 120.570 -0.088 0.000 2.378 21 I HA 0.601 4.785 4.170 0.023 0.000 0.291 21 I C 0.228 176.257 176.117 -0.146 0.000 0.992 21 I CA -0.979 60.195 61.300 -0.211 0.000 1.154 21 I CB 1.434 39.184 38.000 -0.417 0.000 1.315 21 I HN 0.945 nan 8.210 nan 0.000 0.448 22 A N 4.435 127.175 122.820 -0.134 0.000 2.354 22 A HA 0.938 5.272 4.320 0.023 0.000 0.321 22 A C -0.398 177.071 177.584 -0.192 0.000 1.125 22 A CA -0.474 51.481 52.037 -0.136 0.000 0.799 22 A CB 2.085 21.032 19.000 -0.088 0.000 1.293 22 A HN 0.606 nan 8.150 nan 0.000 0.452 23 T N -0.380 114.050 114.554 -0.206 0.000 2.733 23 T HA 0.430 4.794 4.350 0.023 0.000 0.312 23 T C -1.801 172.760 174.700 -0.231 0.000 1.590 23 T CA -0.416 61.522 62.100 -0.270 0.000 1.005 23 T CB 0.796 69.557 68.868 -0.180 0.000 1.528 23 T HN 1.145 nan 8.240 nan 0.000 0.496 24 L N 2.298 123.385 121.223 -0.226 0.000 2.349 24 L HA 0.708 5.062 4.340 0.023 0.000 0.275 24 L C 0.995 177.763 176.870 -0.171 0.000 1.115 24 L CA 0.297 55.009 54.840 -0.214 0.000 0.820 24 L CB 0.612 42.573 42.059 -0.162 0.000 1.135 24 L HN 0.771 nan 8.230 nan 0.000 0.445 25 G N 3.315 111.843 108.800 -0.453 0.000 2.778 25 G HA2 0.410 4.384 3.960 0.023 0.000 0.287 25 G HA3 0.410 4.384 3.960 0.023 0.000 0.287 25 G C -0.062 174.717 174.900 -0.202 0.000 0.747 25 G CA 0.619 45.306 45.100 -0.690 0.000 1.961 25 G HN 0.812 nan 8.290 nan 0.000 0.539 26 S N 0.636 116.360 115.700 0.039 0.000 2.683 26 S HA 0.398 4.882 4.470 0.023 0.000 0.264 26 S C 0.295 174.883 174.600 -0.019 0.000 1.066 26 S CA 0.411 58.724 58.200 0.188 0.000 0.846 26 S CB 0.166 63.530 63.200 0.273 0.000 1.114 26 S HN 0.945 nan 8.310 nan 0.000 0.476 27 H N 0.079 119.092 119.070 -0.095 0.000 4.080 27 H HA -0.240 4.331 4.556 0.024 0.000 0.083 27 H C 0.503 175.713 175.328 -0.196 0.000 0.599 27 H CA 3.351 59.267 56.048 -0.219 0.000 1.322 27 H CB -1.781 27.667 29.762 -0.524 0.000 1.340 27 H HN 1.214 nan 8.280 nan 0.000 0.865 28 T N -0.916 113.481 114.554 -0.261 0.000 3.475 28 T HA 0.290 4.655 4.350 0.023 0.000 0.310 28 T C 1.196 175.690 174.700 -0.342 0.000 0.963 28 T CA 0.608 62.564 62.100 -0.240 0.000 0.985 28 T CB 0.040 68.833 68.868 -0.126 0.000 1.198 28 T HN 0.530 nan 8.240 nan 0.000 0.508 29 S N 1.134 116.743 115.700 -0.152 0.000 2.461 29 S HA 0.119 4.603 4.470 0.023 0.000 0.228 29 S C 1.843 176.430 174.600 -0.021 0.000 1.005 29 S CA -0.035 58.127 58.200 -0.064 0.000 0.942 29 S CB -0.705 62.506 63.200 0.019 0.000 0.776 29 S HN 0.477 nan 8.310 nan 0.000 0.514 30 L N 1.498 122.742 121.223 0.036 0.000 2.042 30 L HA -0.170 4.184 4.340 0.023 0.000 0.210 30 L C 2.833 179.669 176.870 -0.056 0.000 1.076 30 L CA 2.147 56.993 54.840 0.009 0.000 0.749 30 L CB -0.716 41.281 42.059 -0.103 0.000 0.893 30 L HN 0.676 nan 8.230 nan 0.000 0.432 31 H N -2.379 116.628 119.070 -0.104 0.000 2.547 31 H HA 0.093 4.663 4.556 0.023 0.000 0.272 31 H C 2.052 177.321 175.328 -0.099 0.000 0.971 31 H CA 0.263 56.234 56.048 -0.128 0.000 1.245 31 H CB -0.282 29.364 29.762 -0.194 0.000 1.440 31 H HN 0.154 nan 8.280 nan 0.000 0.540 32 I N 0.758 121.059 120.570 -0.447 0.000 2.163 32 I HA -0.242 3.942 4.170 0.023 0.000 0.243 32 I C 1.982 178.009 176.117 -0.151 0.000 1.085 32 I CA 1.391 62.531 61.300 -0.266 0.000 1.347 32 I CB -0.138 37.718 38.000 -0.240 0.000 1.044 32 I HN 0.287 nan 8.210 nan 0.000 0.408 33 L N -0.074 121.085 121.223 -0.108 0.000 2.095 33 L HA -0.132 4.222 4.340 0.023 0.000 0.204 33 L C 2.542 179.396 176.870 -0.026 0.000 1.080 33 L CA 0.786 55.589 54.840 -0.062 0.000 0.759 33 L CB -0.491 41.552 42.059 -0.027 0.000 0.914 33 L HN 0.117 nan 8.230 nan 0.000 0.439 34 K N 1.021 121.413 120.400 -0.014 0.000 2.026 34 K HA -0.118 4.216 4.320 0.023 0.000 0.208 34 K C 1.960 178.563 176.600 0.005 0.000 1.048 34 K CA 1.694 57.982 56.287 0.001 0.000 0.929 34 K CB -0.829 31.666 32.500 -0.009 0.000 0.713 34 K HN 0.194 nan 8.250 nan 0.000 0.439 35 G N -0.152 108.645 108.800 -0.004 0.000 2.442 35 G HA2 -0.252 3.722 3.960 0.023 0.000 0.219 35 G HA3 -0.252 3.722 3.960 0.023 0.000 0.219 35 G C 1.610 176.514 174.900 0.007 0.000 1.141 35 G CA 1.119 46.217 45.100 -0.003 0.000 0.763 35 G HN 0.464 nan 8.290 nan 0.000 0.554 36 A N 0.924 123.735 122.820 -0.016 0.000 1.858 36 A HA -0.006 4.328 4.320 0.023 0.000 0.216 36 A C 2.393 180.076 177.584 0.166 0.000 1.190 36 A CA 1.931 53.991 52.037 0.039 0.000 0.617 36 A CB -0.342 18.609 19.000 -0.081 0.000 0.827 36 A HN 0.223 nan 8.150 nan 0.000 0.443 37 K N -0.141 120.310 120.400 0.085 0.000 2.044 37 K HA -0.126 4.209 4.320 0.023 0.000 0.210 37 K C 1.881 178.519 176.600 0.063 0.000 1.049 37 K CA 1.404 57.735 56.287 0.074 0.000 0.927 37 K CB -0.761 31.764 32.500 0.041 0.000 0.713 37 K HN 0.552 nan 8.250 nan 0.000 0.443 38 L N 1.187 122.442 121.223 0.052 0.000 2.191 38 L HA -0.149 4.205 4.340 0.023 0.000 0.212 38 L C 1.888 178.782 176.870 0.040 0.000 1.103 38 L CA 1.002 55.863 54.840 0.036 0.000 0.769 38 L CB -0.196 41.880 42.059 0.027 0.000 0.908 38 L HN 0.107 nan 8.230 nan 0.000 0.438 39 E N -0.440 119.812 120.200 0.087 0.000 2.479 39 E HA 0.092 4.457 4.350 0.023 0.000 0.193 39 E C 1.496 178.084 176.600 -0.020 0.000 1.049 39 E CA 0.734 57.188 56.400 0.091 0.000 0.870 39 E CB 0.776 30.609 29.700 0.221 0.000 0.944 39 E HN 0.466 nan 8.360 nan 0.000 0.492 40 G N 0.840 109.625 108.800 -0.025 0.000 2.201 40 G HA2 -0.240 3.734 3.960 0.023 0.000 0.212 40 G HA3 -0.240 3.734 3.960 0.023 0.000 0.212 40 G C 0.116 174.906 174.900 -0.184 0.000 0.994 40 G CA -0.351 44.663 45.100 -0.142 0.000 0.644 40 G HN 0.175 nan 8.290 nan 0.000 0.508 41 F N 1.915 121.850 119.950 -0.025 0.000 2.459 41 F HA 0.623 5.163 4.527 0.021 0.000 0.346 41 F C 1.213 176.992 175.800 -0.035 0.000 1.128 41 F CA 0.352 58.336 58.000 -0.028 0.000 1.268 41 F CB 1.419 40.399 39.000 -0.034 0.000 1.161 41 F HN 0.034 nan 8.300 nan 0.000 0.583 42 S N 0.560 116.355 115.700 0.158 0.000 2.562 42 S HA 0.493 4.978 4.470 0.023 0.000 0.275 42 S C -0.329 174.305 174.600 0.057 0.000 1.281 42 S CA -0.694 57.548 58.200 0.070 0.000 1.045 42 S CB 0.287 63.503 63.200 0.027 0.000 0.962 42 S HN 0.709 nan 8.310 nan 0.000 0.503 43 T N 0.860 115.406 114.554 -0.014 0.000 2.856 43 T HA 0.705 5.069 4.350 0.023 0.000 0.283 43 T C -0.795 173.830 174.700 -0.125 0.000 1.008 43 T CA -0.774 61.288 62.100 -0.064 0.000 0.997 43 T CB 1.307 70.131 68.868 -0.073 0.000 0.992 43 T HN 0.304 nan 8.240 nan 0.000 0.454 44 V N 1.725 121.559 119.914 -0.133 0.000 2.448 44 V HA 0.511 4.645 4.120 0.023 0.000 0.295 44 V C -0.138 175.845 176.094 -0.185 0.000 1.025 44 V CA -0.949 61.256 62.300 -0.157 0.000 0.859 44 V CB 1.379 33.143 31.823 -0.099 0.000 0.988 44 V HN 1.229 nan 8.190 nan 0.000 0.431 45 C N 7.233 126.388 119.300 -0.242 0.000 2.281 45 C HA 0.601 5.075 4.460 0.023 0.000 0.323 45 C C 0.180 175.081 174.990 -0.148 0.000 1.270 45 C CA -0.704 58.178 59.018 -0.226 0.000 1.559 45 C CB -0.748 26.834 27.740 -0.264 0.000 2.239 45 C HN 0.810 nan 8.230 nan 0.000 0.488 46 I N 6.241 126.705 120.570 -0.176 0.000 2.436 46 I HA 0.284 4.468 4.170 0.023 0.000 0.289 46 I C 0.876 176.841 176.117 -0.254 0.000 1.083 46 I CA 0.908 62.111 61.300 -0.162 0.000 1.372 46 I CB 0.722 38.635 38.000 -0.145 0.000 1.408 46 I HN 0.711 nan 8.210 nan 0.000 0.516 47 T N 6.862 121.320 114.554 -0.159 0.000 2.716 47 T HA 0.847 5.211 4.350 0.023 0.000 0.286 47 T C -0.820 173.937 174.700 0.095 0.000 1.052 47 T CA -0.805 61.266 62.100 -0.050 0.000 1.024 47 T CB 1.564 70.309 68.868 -0.206 0.000 1.349 47 T HN 0.597 nan 8.240 nan 0.000 0.525 48 M N 0.019 119.706 119.600 0.144 0.000 2.644 48 M HA 0.630 5.124 4.480 0.023 0.000 0.273 48 M C -1.239 175.158 176.300 0.161 0.000 1.253 48 M CA -1.178 54.207 55.300 0.143 0.000 0.852 48 M CB 1.703 34.290 32.600 -0.022 0.000 1.708 48 M HN 0.281 nan 8.290 nan 0.000 0.471 49 K N 0.678 121.205 120.400 0.211 0.000 2.436 49 K HA 0.345 4.679 4.320 0.023 0.000 0.275 49 K C 1.009 177.637 176.600 0.048 0.000 0.999 49 K CA 1.500 57.870 56.287 0.139 0.000 0.980 49 K CB 0.318 32.858 32.500 0.067 0.000 0.919 49 K HN 1.000 nan 8.250 nan 0.000 0.484 50 G N 2.436 111.264 108.800 0.047 0.000 2.234 50 G HA2 -0.319 3.655 3.960 0.023 0.000 0.260 50 G HA3 -0.319 3.655 3.960 0.023 0.000 0.260 50 G C 0.673 175.595 174.900 0.038 0.000 0.987 50 G CA 0.230 45.343 45.100 0.022 0.000 0.625 50 G HN 0.668 nan 8.290 nan 0.000 0.532 51 R N 0.169 120.709 120.500 0.067 0.000 2.572 51 R HA 0.205 4.559 4.340 0.023 0.000 0.370 51 R C 1.046 177.500 176.300 0.256 0.000 1.005 51 R CA 0.609 56.792 56.100 0.139 0.000 1.146 51 R CB 0.412 30.769 30.300 0.096 0.000 1.390 51 R HN 0.463 nan 8.270 nan 0.000 0.553 52 D N -0.634 119.874 120.400 0.180 0.000 2.423 52 D HA -0.023 4.631 4.640 0.023 0.000 0.208 52 D C 1.495 177.903 176.300 0.181 0.000 1.068 52 D CA 0.070 54.182 54.000 0.187 0.000 0.860 52 D CB -0.046 40.731 40.800 -0.038 0.000 0.992 52 D HN -0.147 nan 8.370 nan 0.000 0.504 53 V N 1.623 121.594 119.914 0.095 0.000 2.324 53 V HA -0.174 3.960 4.120 0.023 0.000 0.250 53 V C -0.449 175.624 176.094 -0.035 0.000 1.060 53 V CA 2.151 64.463 62.300 0.019 0.000 1.042 53 V CB -1.361 30.455 31.823 -0.012 0.000 0.650 53 V HN 0.214 nan 8.190 nan 0.000 0.450 54 P HA -0.144 nan 4.420 nan 0.000 0.216 54 P C 1.208 178.379 177.300 -0.215 0.000 1.150 54 P CA 1.567 64.515 63.100 -0.253 0.000 0.837 54 P CB -0.127 31.323 31.700 -0.417 0.000 0.786 55 Y N -0.290 120.150 120.300 0.233 0.000 2.457 55 Y HA 0.012 4.576 4.550 0.023 0.000 0.292 55 Y C 2.140 178.245 175.900 0.342 0.000 1.125 55 Y CA 0.831 59.115 58.100 0.307 0.000 1.254 55 Y CB -0.765 37.907 38.460 0.353 0.000 1.012 55 Y HN -0.076 nan 8.280 nan 0.000 0.555 56 K N 0.115 120.719 120.400 0.339 0.000 2.137 56 K HA 0.015 4.349 4.320 0.023 0.000 0.202 56 K C 1.930 178.607 176.600 0.128 0.000 1.052 56 K CA 0.773 57.220 56.287 0.268 0.000 0.961 56 K CB -0.042 32.529 32.500 0.117 0.000 0.741 56 K HN 0.266 nan 8.250 nan 0.000 0.452 57 R N -0.307 120.187 120.500 -0.010 0.000 2.200 57 R HA 0.050 4.404 4.340 0.023 0.000 0.208 57 R C 1.474 177.677 176.300 -0.162 0.000 1.033 57 R CA 0.625 56.639 56.100 -0.143 0.000 1.000 57 R CB 0.052 30.176 30.300 -0.294 0.000 0.906 57 R HN 0.100 nan 8.270 nan 0.000 0.462 58 F N 1.369 121.335 119.950 0.028 0.000 2.789 58 F HA 0.129 4.670 4.527 0.023 0.000 0.300 58 F C 0.574 176.405 175.800 0.052 0.000 1.132 58 F CA 0.049 58.062 58.000 0.021 0.000 1.404 58 F CB 0.233 39.223 39.000 -0.016 0.000 1.114 58 F HN -0.201 nan 8.300 nan 0.000 0.584 59 K N -0.259 120.278 120.400 0.230 0.000 3.096 59 K HA -0.171 4.163 4.320 0.023 0.000 0.266 59 K C 0.769 177.456 176.600 0.146 0.000 1.043 59 K CA 0.498 56.887 56.287 0.171 0.000 0.758 59 K CB -2.144 30.430 32.500 0.124 0.000 1.260 59 K HN 0.269 nan 8.250 nan 0.000 0.481 60 V N -0.982 119.035 119.914 0.172 0.000 3.643 60 V HA 0.239 4.373 4.120 0.023 0.000 0.280 60 V C 0.459 176.577 176.094 0.039 0.000 1.351 60 V CA 0.877 63.248 62.300 0.118 0.000 1.073 60 V CB 0.606 32.525 31.823 0.159 0.000 0.863 60 V HN 0.475 nan 8.190 nan 0.000 0.436 61 A N -0.644 122.164 122.820 -0.020 0.000 2.343 61 A HA 0.557 4.891 4.320 0.023 0.000 0.316 61 A C 0.222 177.623 177.584 -0.305 0.000 1.104 61 A CA -0.414 51.475 52.037 -0.246 0.000 0.768 61 A CB 0.980 19.662 19.000 -0.529 0.000 1.213 61 A HN 0.206 nan 8.150 nan 0.000 0.456 62 D N 0.558 120.814 120.400 -0.240 0.000 2.216 62 D HA 0.059 4.713 4.640 0.023 0.000 0.208 62 D C 0.143 176.320 176.300 -0.204 0.000 0.960 62 D CA 1.213 55.119 54.000 -0.157 0.000 0.861 62 D CB 0.456 41.210 40.800 -0.077 0.000 0.985 62 D HN 0.284 nan 8.370 nan 0.000 0.493 63 K N 0.331 120.557 120.400 -0.289 0.000 2.397 63 K HA 0.327 4.662 4.320 0.023 0.000 0.253 63 K C -1.397 174.990 176.600 -0.355 0.000 0.932 63 K CA -0.722 55.440 56.287 -0.207 0.000 0.795 63 K CB 1.143 33.592 32.500 -0.086 0.000 1.159 63 K HN -0.226 nan 8.250 nan 0.000 0.424 64 F N 3.675 123.653 119.950 0.048 0.000 2.420 64 F HA 0.490 5.031 4.527 0.024 0.000 0.342 64 F C 0.766 176.591 175.800 0.042 0.000 1.113 64 F CA -0.690 57.308 58.000 -0.003 0.000 1.059 64 F CB 1.049 40.066 39.000 0.028 0.000 1.128 64 F HN 0.196 nan 8.300 nan 0.000 0.475 65 I N 4.552 125.209 120.570 0.145 0.000 2.347 65 I HA 0.182 4.366 4.170 0.023 0.000 0.283 65 I C -0.944 175.236 176.117 0.106 0.000 1.058 65 I CA -0.665 60.720 61.300 0.141 0.000 1.202 65 I CB 0.307 38.354 38.000 0.079 0.000 1.386 65 I HN 0.496 nan 8.210 nan 0.000 0.475 66 Y N 5.617 125.997 120.300 0.132 0.000 2.402 66 Y HA 0.254 4.818 4.550 0.024 0.000 0.333 66 Y C 0.695 176.655 175.900 0.101 0.000 1.076 66 Y CA -0.358 57.807 58.100 0.109 0.000 1.299 66 Y CB 0.874 39.374 38.460 0.067 0.000 1.197 66 Y HN 0.352 nan 8.280 nan 0.000 0.517 67 V N -0.338 119.711 119.914 0.225 0.000 2.975 67 V HA 0.379 4.513 4.120 0.023 0.000 0.318 67 V C 0.398 176.584 176.094 0.154 0.000 1.077 67 V CA -0.863 61.546 62.300 0.182 0.000 1.000 67 V CB 1.843 33.774 31.823 0.181 0.000 1.066 67 V HN 0.634 nan 8.190 nan 0.000 0.452 68 D N 0.865 121.328 120.400 0.105 0.000 2.103 68 D HA 0.022 4.676 4.640 0.023 0.000 0.199 68 D C 0.306 176.616 176.300 0.017 0.000 0.978 68 D CA 1.595 55.632 54.000 0.061 0.000 0.829 68 D CB 0.141 40.971 40.800 0.049 0.000 0.981 68 D HN 0.713 nan 8.370 nan 0.000 0.464 69 N N -0.960 117.754 118.700 0.023 0.000 2.329 69 N HA 0.125 4.880 4.740 0.023 0.000 0.282 69 N C 0.284 175.822 175.510 0.048 0.000 1.198 69 N CA -0.510 52.511 53.050 -0.048 0.000 0.790 69 N CB 1.357 39.836 38.487 -0.012 0.000 1.579 69 N HN -0.076 nan 8.380 nan 0.000 0.475 70 F N 0.137 119.953 119.950 -0.224 0.000 2.449 70 F HA -0.155 4.387 4.527 0.024 0.000 0.299 70 F C 2.433 178.164 175.800 -0.115 0.000 1.092 70 F CA 0.343 58.128 58.000 -0.358 0.000 1.446 70 F CB 0.257 38.578 39.000 -1.131 0.000 1.084 70 F HN 0.428 nan 8.300 nan 0.000 0.567 71 S N -0.023 115.794 115.700 0.194 0.000 2.447 71 S HA -0.155 4.329 4.470 0.023 0.000 0.233 71 S C 1.378 176.053 174.600 0.125 0.000 1.006 71 S CA 1.012 59.328 58.200 0.193 0.000 0.957 71 S CB -0.274 63.028 63.200 0.169 0.000 0.773 71 S HN 0.285 nan 8.310 nan 0.000 0.507 72 D N 1.707 122.179 120.400 0.121 0.000 2.350 72 D HA -0.024 4.630 4.640 0.023 0.000 0.216 72 D C 1.643 178.019 176.300 0.126 0.000 0.968 72 D CA 0.522 54.589 54.000 0.111 0.000 0.894 72 D CB -0.415 40.450 40.800 0.107 0.000 0.909 72 D HN 0.707 nan 8.370 nan 0.000 0.520 73 I N -0.992 119.654 120.570 0.127 0.000 3.083 73 I HA -0.128 4.056 4.170 0.023 0.000 0.273 73 I C 1.659 177.910 176.117 0.223 0.000 1.297 73 I CA 0.747 62.144 61.300 0.161 0.000 1.452 73 I CB -0.284 37.783 38.000 0.112 0.000 1.078 73 I HN -0.087 nan 8.210 nan 0.000 0.484 74 K N 0.560 121.050 120.400 0.150 0.000 2.262 74 K HA 0.119 4.453 4.320 0.023 0.000 0.200 74 K C 0.368 177.088 176.600 0.200 0.000 1.049 74 K CA -0.074 56.329 56.287 0.193 0.000 0.979 74 K CB -0.451 32.103 32.500 0.090 0.000 0.773 74 K HN 0.189 nan 8.250 nan 0.000 0.474 75 N N 2.814 121.603 118.700 0.149 0.000 2.356 75 N HA -0.087 4.667 4.740 0.023 0.000 0.252 75 N C 0.699 176.272 175.510 0.105 0.000 1.241 75 N CA 0.273 53.390 53.050 0.112 0.000 0.861 75 N CB 0.714 39.258 38.487 0.096 0.000 1.075 75 N HN 0.224 nan 8.380 nan 0.000 0.461 76 E N 1.693 121.937 120.200 0.073 0.000 2.333 76 E HA -0.214 4.150 4.350 0.023 0.000 0.198 76 E C 1.087 177.711 176.600 0.040 0.000 1.007 76 E CA 0.697 57.124 56.400 0.045 0.000 0.845 76 E CB 0.251 29.971 29.700 0.033 0.000 0.766 76 E HN 0.657 nan 8.360 nan 0.000 0.507 77 E N 0.089 120.321 120.200 0.053 0.000 2.072 77 E HA -0.176 4.188 4.350 0.023 0.000 0.191 77 E C 1.984 178.619 176.600 0.058 0.000 0.985 77 E CA 0.839 57.270 56.400 0.051 0.000 0.801 77 E CB 0.044 29.777 29.700 0.056 0.000 0.750 77 E HN 0.182 nan 8.360 nan 0.000 0.452 78 I N 1.526 122.145 120.570 0.081 0.000 2.353 78 I HA -0.230 3.954 4.170 0.023 0.000 0.248 78 I C 2.465 178.626 176.117 0.074 0.000 1.119 78 I CA 0.940 62.299 61.300 0.099 0.000 1.417 78 I CB -0.310 37.778 38.000 0.147 0.000 1.078 78 I HN 0.078 nan 8.210 nan 0.000 0.421 79 Q N 0.127 119.948 119.800 0.036 0.000 2.135 79 Q HA -0.235 4.119 4.340 0.023 0.000 0.204 79 Q C 2.015 177.987 176.000 -0.047 0.000 0.981 79 Q CA 1.208 56.956 55.803 -0.091 0.000 0.856 79 Q CB -0.257 28.381 28.738 -0.167 0.000 0.902 79 Q HN 0.501 nan 8.270 nan 0.000 0.425 80 E N 1.341 121.538 120.200 -0.005 0.000 2.046 80 E HA -0.111 4.253 4.350 0.023 0.000 0.190 80 E C 1.861 178.469 176.600 0.013 0.000 0.982 80 E CA 0.923 57.328 56.400 0.008 0.000 0.800 80 E CB 0.070 29.779 29.700 0.015 0.000 0.756 80 E HN 0.289 nan 8.360 nan 0.000 0.449 81 K N 0.452 120.865 120.400 0.022 0.000 2.113 81 K HA -0.129 4.205 4.320 0.023 0.000 0.208 81 K C 2.341 178.945 176.600 0.005 0.000 1.047 81 K CA 1.019 57.318 56.287 0.020 0.000 0.928 81 K CB -0.184 32.339 32.500 0.040 0.000 0.716 81 K HN 0.109 nan 8.250 nan 0.000 0.446 82 L N 0.263 121.494 121.223 0.013 0.000 2.093 82 L HA -0.142 4.213 4.340 0.023 0.000 0.208 82 L C 2.514 179.389 176.870 0.007 0.000 1.085 82 L CA 1.122 55.968 54.840 0.010 0.000 0.755 82 L CB -0.256 41.820 42.059 0.029 0.000 0.904 82 L HN 0.147 nan 8.230 nan 0.000 0.435 83 R N -0.040 120.485 120.500 0.041 0.000 2.115 83 R HA -0.126 4.228 4.340 0.023 0.000 0.230 83 R C 1.962 178.236 176.300 -0.043 0.000 1.111 83 R CA 1.036 57.212 56.100 0.127 0.000 0.976 83 R CB -0.066 30.332 30.300 0.163 0.000 0.870 83 R HN 0.421 nan 8.270 nan 0.000 0.445 84 E N 0.220 120.392 120.200 -0.047 0.000 2.427 84 E HA -0.073 4.291 4.350 0.023 0.000 0.196 84 E C 1.304 177.826 176.600 -0.129 0.000 1.028 84 E CA 0.510 56.867 56.400 -0.072 0.000 0.864 84 E CB 0.239 29.921 29.700 -0.030 0.000 0.813 84 E HN 0.288 nan 8.360 nan 0.000 0.514 85 L N 0.575 121.706 121.223 -0.154 0.000 2.607 85 L HA 0.105 4.459 4.340 0.023 0.000 0.228 85 L C 0.004 176.712 176.870 -0.270 0.000 1.123 85 L CA -0.114 54.633 54.840 -0.156 0.000 0.890 85 L CB 0.095 42.100 42.059 -0.090 0.000 1.103 85 L HN 0.094 nan 8.230 nan 0.000 0.468 86 N N -0.162 118.201 118.700 -0.562 0.000 2.747 86 N HA -0.150 4.604 4.740 0.023 0.000 0.249 86 N C -0.202 175.020 175.510 -0.480 0.000 1.107 86 N CA 0.710 53.114 53.050 -1.077 0.000 0.707 86 N CB -1.417 36.704 38.487 -0.610 0.000 1.054 86 N HN 0.183 nan 8.380 nan 0.000 0.555 87 S N 0.906 116.489 115.700 -0.195 0.000 2.523 87 S HA 0.403 4.887 4.470 0.023 0.000 0.275 87 S C 1.002 175.743 174.600 0.236 0.000 1.281 87 S CA -0.396 57.827 58.200 0.039 0.000 1.050 87 S CB 1.403 64.605 63.200 0.004 0.000 0.937 87 S HN 0.159 nan 8.310 nan 0.000 0.492 88 I N 3.117 123.793 120.570 0.177 0.000 2.342 88 I HA 0.216 4.400 4.170 0.023 0.000 0.291 88 I C -0.188 175.937 176.117 0.013 0.000 1.010 88 I CA -0.647 60.731 61.300 0.129 0.000 1.308 88 I CB 1.015 39.063 38.000 0.081 0.000 1.400 88 I HN 0.246 nan 8.210 nan 0.000 0.488 89 V N 7.669 127.590 119.914 0.013 0.000 2.498 89 V HA 0.155 4.290 4.120 0.023 0.000 0.279 89 V C 0.209 176.221 176.094 -0.136 0.000 1.048 89 V CA -0.459 61.779 62.300 -0.103 0.000 0.967 89 V CB 1.747 33.508 31.823 -0.103 0.000 0.988 89 V HN 0.377 nan 8.190 nan 0.000 0.473 90 V N 8.756 128.540 119.914 -0.216 0.000 2.333 90 V HA 0.328 4.462 4.120 0.023 0.000 0.274 90 V C -1.942 173.984 176.094 -0.280 0.000 1.028 90 V CA -1.537 60.675 62.300 -0.147 0.000 0.851 90 V CB 1.516 33.254 31.823 -0.142 0.000 1.000 90 V HN 0.770 nan 8.190 nan 0.000 0.456 91 P HA 0.447 nan 4.420 nan 0.000 0.277 91 P C -1.215 176.054 177.300 -0.052 0.000 1.240 91 P CA 0.097 63.053 63.100 -0.240 0.000 0.798 91 P CB 1.212 32.908 31.700 -0.006 0.000 0.979 92 H N -2.196 116.890 119.070 0.028 0.000 2.948 92 H HA 0.475 5.045 4.556 0.023 0.000 0.315 92 H C 1.294 176.463 175.328 -0.265 0.000 1.360 92 H CA -0.500 55.494 56.048 -0.090 0.000 1.125 92 H CB -0.210 29.528 29.762 -0.041 0.000 1.844 92 H HN 0.400 nan 8.280 nan 0.000 0.529 93 G N 0.097 108.595 108.800 -0.504 0.000 2.624 93 G HA2 -0.356 3.618 3.960 0.023 0.000 0.221 93 G HA3 -0.356 3.618 3.960 0.023 0.000 0.221 93 G C 1.307 176.149 174.900 -0.097 0.000 1.169 93 G CA 1.607 46.466 45.100 -0.403 0.000 0.771 93 G HN 0.563 nan 8.290 nan 0.000 0.598 94 S N -0.008 115.723 115.700 0.052 0.000 2.383 94 S HA -0.036 4.448 4.470 0.023 0.000 0.227 94 S C 1.862 176.643 174.600 0.301 0.000 1.026 94 S CA 1.118 59.484 58.200 0.277 0.000 0.981 94 S CB -0.300 63.169 63.200 0.448 0.000 0.818 94 S HN 0.451 nan 8.310 nan 0.000 0.472 95 F N 2.410 122.394 119.950 0.057 0.000 2.134 95 F HA -0.032 4.509 4.527 0.025 0.000 0.299 95 F C 1.738 177.450 175.800 -0.147 0.000 1.097 95 F CA 1.194 59.079 58.000 -0.192 0.000 1.264 95 F CB -0.400 38.243 39.000 -0.595 0.000 1.001 95 F HN 0.118 nan 8.300 nan 0.000 0.479 96 I N 0.431 120.847 120.570 -0.258 0.000 2.226 96 I HA -0.274 3.911 4.170 0.023 0.000 0.245 96 I C 2.711 178.664 176.117 -0.273 0.000 1.100 96 I CA 1.140 62.242 61.300 -0.331 0.000 1.374 96 I CB -1.058 36.878 38.000 -0.107 0.000 1.057 96 I HN 0.271 nan 8.210 nan 0.000 0.413 97 A N 0.345 123.059 122.820 -0.176 0.000 1.855 97 A HA -0.217 4.117 4.320 0.023 0.000 0.215 97 A C 2.174 179.636 177.584 -0.202 0.000 1.191 97 A CA 1.464 53.387 52.037 -0.190 0.000 0.613 97 A CB -1.085 17.783 19.000 -0.221 0.000 0.829 97 A HN 0.407 nan 8.150 nan 0.000 0.442 98 Y N -1.718 118.521 120.300 -0.103 0.000 2.373 98 Y HA -0.189 4.375 4.550 0.023 0.000 0.293 98 Y C 2.797 178.601 175.900 -0.161 0.000 1.129 98 Y CA 1.063 59.128 58.100 -0.058 0.000 1.226 98 Y CB -0.185 38.306 38.460 0.051 0.000 1.000 98 Y HN 0.488 nan 8.280 nan 0.000 0.549 99 C N -0.027 119.132 119.300 -0.234 0.000 2.512 99 C HA 0.461 4.935 4.460 0.023 0.000 0.276 99 C C 1.197 176.039 174.990 -0.247 0.000 1.368 99 C CA 0.991 59.785 59.018 -0.373 0.000 1.755 99 C CB -1.370 25.790 27.740 -0.966 0.000 2.008 99 C HN 0.696 nan 8.230 nan 0.000 0.511 100 G N 0.987 109.651 108.800 -0.227 0.000 3.153 100 G HA2 -0.148 3.826 3.960 0.023 0.000 0.686 100 G HA3 -0.148 3.826 3.960 0.023 0.000 0.686 100 G C -0.141 174.668 174.900 -0.153 0.000 0.995 100 G CA 0.014 45.027 45.100 -0.145 0.000 0.783 100 G HN 0.685 nan 8.290 nan 0.000 0.551 101 L N 1.306 122.462 121.223 -0.112 0.000 2.275 101 L HA 0.148 4.502 4.340 0.023 0.000 0.215 101 L C 1.898 178.741 176.870 -0.045 0.000 1.119 101 L CA 2.724 57.514 54.840 -0.084 0.000 0.790 101 L CB -0.317 41.709 42.059 -0.055 0.000 0.919 101 L HN 0.683 nan 8.230 nan 0.000 0.443 102 D N -1.074 119.304 120.400 -0.036 0.000 2.137 102 D HA -0.109 4.545 4.640 0.023 0.000 0.202 102 D C 1.801 178.103 176.300 0.003 0.000 0.970 102 D CA 0.816 54.810 54.000 -0.011 0.000 0.837 102 D CB 0.057 40.852 40.800 -0.008 0.000 0.981 102 D HN 0.279 nan 8.370 nan 0.000 0.475 103 N N 0.104 118.799 118.700 -0.009 0.000 2.149 103 N HA -0.124 4.630 4.740 0.023 0.000 0.188 103 N C 1.822 177.364 175.510 0.054 0.000 1.019 103 N CA 0.502 53.565 53.050 0.023 0.000 0.857 103 N CB -0.474 38.012 38.487 -0.001 0.000 0.997 103 N HN 0.101 nan 8.380 nan 0.000 0.426 104 V N 1.786 121.682 119.914 -0.028 0.000 2.343 104 V HA -0.159 3.975 4.120 0.023 0.000 0.247 104 V C 2.051 178.205 176.094 0.099 0.000 1.051 104 V CA 1.511 63.815 62.300 0.006 0.000 1.036 104 V CB -0.316 31.457 31.823 -0.084 0.000 0.654 104 V HN 0.295 nan 8.190 nan 0.000 0.451 105 E N 0.875 121.109 120.200 0.057 0.000 2.285 105 E HA -0.092 4.273 4.350 0.023 0.000 0.194 105 E C 1.020 177.659 176.600 0.065 0.000 0.997 105 E CA 1.309 57.745 56.400 0.060 0.000 0.845 105 E CB -0.159 29.564 29.700 0.039 0.000 0.782 105 E HN 0.948 nan 8.360 nan 0.000 0.491 106 N N -2.004 116.739 118.700 0.071 0.000 1.997 106 N HA -0.013 4.741 4.740 0.023 0.000 0.225 106 N C 0.637 176.189 175.510 0.070 0.000 1.383 106 N CA 0.236 53.323 53.050 0.062 0.000 0.770 106 N CB 0.313 38.824 38.487 0.040 0.000 1.178 106 N HN -0.062 nan 8.380 nan 0.000 0.515 107 S N -0.790 114.972 115.700 0.104 0.000 2.733 107 S HA 0.355 4.839 4.470 0.023 0.000 0.247 107 S C -0.826 173.879 174.600 0.176 0.000 1.043 107 S CA -0.703 57.563 58.200 0.110 0.000 1.066 107 S CB -0.016 63.241 63.200 0.094 0.000 1.045 107 S HN 0.266 nan 8.310 nan 0.000 0.586 108 F N 2.791 122.766 119.950 0.042 0.000 2.300 108 F HA 0.521 5.062 4.527 0.023 0.000 0.364 108 F C -0.276 175.565 175.800 0.069 0.000 1.090 108 F CA -0.822 57.220 58.000 0.070 0.000 1.200 108 F CB 0.715 39.779 39.000 0.106 0.000 1.493 108 F HN 0.041 nan 8.300 nan 0.000 0.518 109 L N 6.525 127.604 121.223 -0.241 0.000 2.873 109 L HA 0.275 4.629 4.340 0.023 0.000 0.236 109 L C -0.884 175.830 176.870 -0.260 0.000 1.375 109 L CA -0.247 54.489 54.840 -0.173 0.000 1.239 109 L CB -0.440 41.562 42.059 -0.095 0.000 1.603 109 L HN 0.246 nan 8.230 nan 0.000 0.430 110 V N -0.173 119.523 119.914 -0.364 0.000 2.656 110 V HA 0.425 4.559 4.120 0.023 0.000 0.307 110 V C -2.191 173.888 176.094 -0.025 0.000 1.051 110 V CA -2.118 60.053 62.300 -0.215 0.000 0.893 110 V CB 1.946 33.553 31.823 -0.361 0.000 0.999 110 V HN 0.156 nan 8.190 nan 0.000 0.426 111 P HA 0.194 nan 4.420 nan 0.000 0.265 111 P C -0.649 176.685 177.300 0.055 0.000 1.187 111 P CA 0.273 63.373 63.100 -0.001 0.000 0.766 111 P CB 0.355 32.037 31.700 -0.030 0.000 0.820 112 M N 2.945 122.564 119.600 0.032 0.000 2.324 112 M HA 0.336 4.830 4.480 0.023 0.000 0.288 112 M C -0.994 175.332 176.300 0.042 0.000 1.097 112 M CA -1.008 54.328 55.300 0.060 0.000 0.928 112 M CB 1.609 34.266 32.600 0.096 0.000 1.648 112 M HN 0.163 nan 8.290 nan 0.000 0.460 113 F N 3.676 123.586 119.950 -0.067 0.000 2.538 113 F HA 0.539 5.082 4.527 0.026 0.000 0.371 113 F C 0.678 176.457 175.800 -0.035 0.000 1.087 113 F CA 1.749 59.715 58.000 -0.058 0.000 1.250 113 F CB 0.327 39.296 39.000 -0.051 0.000 1.110 113 F HN 0.744 nan 8.300 nan 0.000 0.570 114 G N 4.165 112.528 108.800 -0.728 0.000 2.525 114 G HA2 -0.156 3.818 3.960 0.023 0.000 0.685 114 G HA3 -0.156 3.818 3.960 0.023 0.000 0.685 114 G C -1.431 173.307 174.900 -0.269 0.000 1.290 114 G CA -0.810 43.994 45.100 -0.493 0.000 0.915 114 G HN 0.946 nan 8.290 nan 0.000 0.548 115 N N 0.178 118.755 118.700 -0.205 0.000 2.439 115 N HA 0.207 4.961 4.740 0.023 0.000 0.243 115 N C 1.532 176.991 175.510 -0.085 0.000 1.088 115 N CA -0.184 52.777 53.050 -0.149 0.000 0.940 115 N CB 0.845 39.229 38.487 -0.172 0.000 1.180 115 N HN 0.710 nan 8.380 nan 0.000 0.505 116 R N 2.973 123.442 120.500 -0.052 0.000 2.103 116 R HA -0.084 4.270 4.340 0.023 0.000 0.242 116 R C 1.278 177.587 176.300 0.014 0.000 1.142 116 R CA 1.314 57.414 56.100 0.000 0.000 0.960 116 R CB 0.179 30.491 30.300 0.020 0.000 0.858 116 R HN 0.492 nan 8.270 nan 0.000 0.439 117 R N 0.399 120.898 120.500 -0.002 0.000 2.105 117 R HA -0.137 4.217 4.340 0.023 0.000 0.239 117 R C 2.193 178.535 176.300 0.071 0.000 1.135 117 R CA 1.069 57.188 56.100 0.031 0.000 0.967 117 R CB -0.719 29.584 30.300 0.004 0.000 0.861 117 R HN 0.393 nan 8.270 nan 0.000 0.442 118 I N 1.309 121.875 120.570 -0.007 0.000 3.444 118 I HA -0.106 4.078 4.170 0.023 0.000 0.287 118 I C 1.488 177.662 176.117 0.094 0.000 1.302 118 I CA 0.317 61.608 61.300 -0.015 0.000 1.368 118 I CB 0.103 37.998 38.000 -0.176 0.000 1.048 118 I HN 0.082 nan 8.210 nan 0.000 0.487 119 L N -0.090 121.182 121.223 0.082 0.000 2.291 119 L HA -0.108 4.246 4.340 0.023 0.000 0.214 119 L C 2.481 179.412 176.870 0.102 0.000 1.120 119 L CA 0.711 55.601 54.840 0.083 0.000 0.799 119 L CB -0.542 41.553 42.059 0.059 0.000 0.925 119 L HN 0.187 nan 8.230 nan 0.000 0.446 120 R N -0.787 119.798 120.500 0.143 0.000 2.115 120 R HA -0.136 4.218 4.340 0.023 0.000 0.226 120 R C 1.933 178.284 176.300 0.085 0.000 1.100 120 R CA 1.250 57.407 56.100 0.096 0.000 0.980 120 R CB -0.191 30.160 30.300 0.085 0.000 0.875 120 R HN 0.347 nan 8.270 nan 0.000 0.445 121 W N 1.554 122.831 121.300 -0.038 0.000 2.525 121 W HA -0.098 4.576 4.660 0.024 0.000 0.259 121 W C 1.916 178.412 176.519 -0.038 0.000 1.253 121 W CA 0.997 58.315 57.345 -0.044 0.000 1.262 121 W CB -0.006 29.417 29.460 -0.061 0.000 1.122 121 W HN 0.299 nan 8.180 nan 0.000 0.607 122 E N -0.688 119.608 120.200 0.160 0.000 2.340 122 E HA -0.060 4.304 4.350 0.023 0.000 0.194 122 E C 1.942 178.568 176.600 0.044 0.000 0.996 122 E CA 1.150 57.606 56.400 0.094 0.000 0.869 122 E CB -0.483 29.274 29.700 0.095 0.000 0.835 122 E HN 0.107 nan 8.360 nan 0.000 0.493 123 S N 0.253 115.967 115.700 0.023 0.000 2.414 123 S HA -0.028 4.456 4.470 0.023 0.000 0.227 123 S C 0.692 175.266 174.600 -0.044 0.000 1.022 123 S CA 0.057 58.253 58.200 -0.008 0.000 0.958 123 S CB -0.216 62.975 63.200 -0.014 0.000 0.797 123 S HN 0.214 nan 8.310 nan 0.000 0.493 124 E N 0.955 121.108 120.200 -0.078 0.000 2.133 124 E HA 0.363 4.727 4.350 0.023 0.000 0.274 124 E C 0.418 176.944 176.600 -0.123 0.000 0.930 124 E CA -0.529 55.799 56.400 -0.119 0.000 0.770 124 E CB 1.295 30.887 29.700 -0.180 0.000 1.104 124 E HN 0.191 nan 8.360 nan 0.000 0.403 125 R N 1.809 122.231 120.500 -0.129 0.000 2.152 125 R HA -0.150 4.204 4.340 0.023 0.000 0.232 125 R C 1.732 177.968 176.300 -0.108 0.000 1.117 125 R CA 1.892 57.912 56.100 -0.134 0.000 0.981 125 R CB 0.081 30.233 30.300 -0.247 0.000 0.870 125 R HN 0.547 nan 8.270 nan 0.000 0.451 126 S N 0.339 115.966 115.700 -0.121 0.000 2.357 126 S HA -0.081 4.403 4.470 0.023 0.000 0.221 126 S C 2.060 176.554 174.600 -0.176 0.000 1.031 126 S CA 0.644 58.773 58.200 -0.119 0.000 0.982 126 S CB -0.432 62.698 63.200 -0.118 0.000 0.853 126 S HN 0.236 nan 8.310 nan 0.000 0.458 127 L N 1.398 122.440 121.223 -0.301 0.000 2.017 127 L HA -0.096 4.258 4.340 0.023 0.000 0.208 127 L C 3.042 179.860 176.870 -0.087 0.000 1.073 127 L CA 1.859 56.393 54.840 -0.511 0.000 0.745 127 L CB -0.671 40.830 42.059 -0.930 0.000 0.894 127 L HN 0.413 nan 8.230 nan 0.000 0.432 128 E N 0.238 120.422 120.200 -0.026 0.000 2.049 128 E HA -0.225 4.139 4.350 0.023 0.000 0.198 128 E C 2.130 178.760 176.600 0.050 0.000 1.007 128 E CA 1.414 57.851 56.400 0.062 0.000 0.809 128 E CB -0.215 29.496 29.700 0.019 0.000 0.749 128 E HN 0.487 nan 8.360 nan 0.000 0.450 129 G N 1.080 109.883 108.800 0.005 0.000 2.422 129 G HA2 -0.307 3.667 3.960 0.023 0.000 0.218 129 G HA3 -0.307 3.667 3.960 0.023 0.000 0.218 129 G C 1.493 176.407 174.900 0.024 0.000 1.146 129 G CA 0.946 46.051 45.100 0.008 0.000 0.769 129 G HN 0.212 nan 8.290 nan 0.000 0.547 130 K N -0.280 120.135 120.400 0.026 0.000 2.001 130 K HA -0.124 4.210 4.320 0.023 0.000 0.214 130 K C 2.417 179.092 176.600 0.125 0.000 1.050 130 K CA 1.519 57.845 56.287 0.064 0.000 0.934 130 K CB -0.357 32.169 32.500 0.045 0.000 0.718 130 K HN 0.215 nan 8.250 nan 0.000 0.443 131 L N 1.757 123.112 121.223 0.220 0.000 1.989 131 L HA -0.176 4.178 4.340 0.023 0.000 0.211 131 L C 2.065 178.959 176.870 0.039 0.000 1.071 131 L CA 1.678 56.612 54.840 0.157 0.000 0.749 131 L CB -0.662 41.520 42.059 0.205 0.000 0.890 131 L HN 0.302 nan 8.230 nan 0.000 0.431 132 L N -0.795 120.449 121.223 0.035 0.000 2.093 132 L HA -0.182 4.172 4.340 0.023 0.000 0.208 132 L C 2.797 179.667 176.870 -0.000 0.000 1.085 132 L CA 1.556 56.398 54.840 0.003 0.000 0.755 132 L CB -0.580 41.482 42.059 0.006 0.000 0.904 132 L HN 0.355 nan 8.230 nan 0.000 0.435 133 R N 0.595 121.102 120.500 0.010 0.000 2.066 133 R HA -0.159 4.196 4.340 0.023 0.000 0.232 133 R C 2.049 178.349 176.300 -0.000 0.000 1.131 133 R CA 1.542 57.644 56.100 0.004 0.000 0.955 133 R CB -0.074 30.229 30.300 0.006 0.000 0.851 133 R HN 0.379 nan 8.270 nan 0.000 0.432 134 E N -0.140 120.064 120.200 0.007 0.000 2.208 134 E HA -0.099 4.265 4.350 0.023 0.000 0.193 134 E C 1.737 178.321 176.600 -0.026 0.000 0.988 134 E CA 0.820 57.218 56.400 -0.004 0.000 0.828 134 E CB 0.049 29.756 29.700 0.011 0.000 0.763 134 E HN 0.475 nan 8.360 nan 0.000 0.478 135 A N 0.534 123.332 122.820 -0.037 0.000 2.119 135 A HA 0.101 4.435 4.320 0.023 0.000 0.217 135 A C 1.719 179.278 177.584 -0.043 0.000 1.153 135 A CA 1.042 53.043 52.037 -0.060 0.000 0.692 135 A CB -0.342 18.608 19.000 -0.083 0.000 0.799 135 A HN 0.336 nan 8.150 nan 0.000 0.458 136 G N -1.463 107.321 108.800 -0.027 0.000 2.140 136 G HA2 -0.158 3.816 3.960 0.023 0.000 0.211 136 G HA3 -0.158 3.816 3.960 0.023 0.000 0.211 136 G C -0.138 174.754 174.900 -0.014 0.000 1.013 136 G CA 0.131 45.220 45.100 -0.019 0.000 0.705 136 G HN 0.411 nan 8.290 nan 0.000 0.508 137 L N 0.070 121.285 121.223 -0.013 0.000 2.325 137 L HA 0.543 4.897 4.340 0.023 0.000 0.279 137 L C 1.250 178.121 176.870 0.002 0.000 1.054 137 L CA -1.098 53.737 54.840 -0.007 0.000 0.804 137 L CB 1.061 43.112 42.059 -0.012 0.000 1.200 137 L HN 0.107 nan 8.230 nan 0.000 0.436 138 R N 1.864 122.369 120.500 0.009 0.000 2.449 138 R HA 0.294 4.648 4.340 0.023 0.000 0.296 138 R C -0.552 175.763 176.300 0.024 0.000 1.047 138 R CA -0.143 55.967 56.100 0.017 0.000 1.018 138 R CB 0.556 30.871 30.300 0.024 0.000 0.962 138 R HN 0.477 nan 8.270 nan 0.000 0.428 139 V N 0.853 120.783 119.914 0.026 0.000 3.102 139 V HA 0.590 4.724 4.120 0.023 0.000 0.312 139 V C -2.540 173.581 176.094 0.045 0.000 1.135 139 V CA -3.071 59.252 62.300 0.038 0.000 1.022 139 V CB 1.848 33.687 31.823 0.026 0.000 1.056 139 V HN 0.540 nan 8.190 nan 0.000 0.436 140 P HA 0.204 nan 4.420 nan 0.000 0.266 140 P C -0.685 176.638 177.300 0.038 0.000 1.195 140 P CA -0.125 63.013 63.100 0.063 0.000 0.768 140 P CB 0.318 32.061 31.700 0.073 0.000 0.838 141 K N 2.964 123.383 120.400 0.032 0.000 2.448 141 K HA 0.056 4.390 4.320 0.023 0.000 0.278 141 K C 0.128 176.660 176.600 -0.113 0.000 1.009 141 K CA 0.021 56.267 56.287 -0.068 0.000 0.995 141 K CB 0.262 32.701 32.500 -0.101 0.000 0.917 141 K HN 0.198 nan 8.250 nan 0.000 0.481 142 K N 3.132 123.409 120.400 -0.204 0.000 2.098 142 K HA 0.240 4.574 4.320 0.023 0.000 0.261 142 K C -0.955 175.412 176.600 -0.388 0.000 0.987 142 K CA -0.344 55.859 56.287 -0.140 0.000 0.916 142 K CB 0.914 33.377 32.500 -0.061 0.000 1.039 142 K HN 0.480 nan 8.250 nan 0.000 0.455 143 Y N 1.043 121.330 120.300 -0.022 0.000 2.338 143 Y HA 0.136 4.700 4.550 0.023 0.000 0.333 143 Y C 1.234 177.095 175.900 -0.064 0.000 0.968 143 Y CA -0.628 57.448 58.100 -0.040 0.000 1.123 143 Y CB 1.646 40.080 38.460 -0.044 0.000 1.165 143 Y HN 0.511 nan 8.280 nan 0.000 0.452 144 E N 1.244 121.467 120.200 0.038 0.000 2.077 144 E HA -0.069 4.295 4.350 0.023 0.000 0.193 144 E C 0.234 176.814 176.600 -0.032 0.000 0.989 144 E CA 1.024 57.417 56.400 -0.012 0.000 0.800 144 E CB -0.007 29.679 29.700 -0.023 0.000 0.746 144 E HN 0.546 nan 8.360 nan 0.000 0.452 145 S N -1.589 114.095 115.700 -0.028 0.000 2.607 145 S HA 0.395 4.879 4.470 0.023 0.000 0.273 145 S C -2.552 171.923 174.600 -0.207 0.000 1.148 145 S CA -1.447 56.685 58.200 -0.113 0.000 0.833 145 S CB 2.263 65.414 63.200 -0.081 0.000 1.130 145 S HN -0.319 nan 8.310 nan 0.000 0.470 146 P HA -0.089 nan 4.420 nan 0.000 0.218 146 P C 0.730 177.825 177.300 -0.341 0.000 1.146 146 P CA 1.319 63.971 63.100 -0.746 0.000 0.820 146 P CB 0.009 30.882 31.700 -1.377 0.000 0.778 147 E N -1.107 118.994 120.200 -0.165 0.000 2.427 147 E HA -0.088 4.276 4.350 0.023 0.000 0.196 147 E C 1.231 177.819 176.600 -0.019 0.000 1.028 147 E CA 0.671 57.040 56.400 -0.051 0.000 0.864 147 E CB -0.669 29.030 29.700 -0.003 0.000 0.813 147 E HN 0.303 nan 8.360 nan 0.000 0.514 148 D N -0.293 120.105 120.400 -0.004 0.000 2.350 148 D HA 0.043 4.697 4.640 0.023 0.000 0.213 148 D C 0.203 176.583 176.300 0.133 0.000 1.031 148 D CA 0.050 54.112 54.000 0.104 0.000 0.861 148 D CB 0.355 41.264 40.800 0.181 0.000 0.926 148 D HN 0.224 nan 8.370 nan 0.000 0.520 149 I N 2.561 123.092 120.570 -0.066 0.000 2.662 149 I HA -0.097 4.087 4.170 0.023 0.000 0.285 149 I C 0.673 176.736 176.117 -0.089 0.000 1.161 149 I CA 0.485 61.645 61.300 -0.233 0.000 1.415 149 I CB 0.463 38.327 38.000 -0.226 0.000 1.385 149 I HN -0.107 nan 8.210 nan 0.000 0.552 150 D N 3.854 124.217 120.400 -0.062 0.000 2.582 150 D HA 0.296 4.950 4.640 0.023 0.000 0.246 150 D C 0.087 176.396 176.300 0.016 0.000 1.334 150 D CA -0.192 53.821 54.000 0.020 0.000 0.805 150 D CB 0.543 41.397 40.800 0.090 0.000 1.087 150 D HN 0.552 nan 8.370 nan 0.000 0.499 151 G N -0.900 107.877 108.800 -0.038 0.000 2.634 151 G HA2 0.442 4.416 3.960 0.023 0.000 0.309 151 G HA3 0.442 4.416 3.960 0.023 0.000 0.309 151 G C -1.149 173.726 174.900 -0.042 0.000 1.299 151 G CA -0.671 44.424 45.100 -0.008 0.000 0.798 151 G HN -0.059 nan 8.290 nan 0.000 0.490 152 T N 0.733 115.282 114.554 -0.007 0.000 2.851 152 T HA 0.499 4.863 4.350 0.023 0.000 0.298 152 T C 0.476 175.189 174.700 0.022 0.000 0.977 152 T CA 0.171 62.260 62.100 -0.018 0.000 1.126 152 T CB 0.834 69.671 68.868 -0.053 0.000 0.916 152 T HN 1.330 nan 8.240 nan 0.000 0.529 153 V N 1.781 121.692 119.914 -0.006 0.000 3.074 153 V HA 0.775 4.910 4.120 0.023 0.000 0.314 153 V C -0.506 175.636 176.094 0.081 0.000 1.117 153 V CA -1.284 61.018 62.300 0.004 0.000 1.014 153 V CB 2.027 33.742 31.823 -0.181 0.000 1.057 153 V HN 0.878 nan 8.190 nan 0.000 0.438 154 I N 1.593 122.201 120.570 0.064 0.000 2.530 154 I HA 0.749 4.933 4.170 0.023 0.000 0.297 154 I C -1.239 174.746 176.117 -0.219 0.000 1.011 154 I CA -0.948 60.347 61.300 -0.008 0.000 1.107 154 I CB 2.063 40.077 38.000 0.024 0.000 1.285 154 I HN 0.610 nan 8.210 nan 0.000 0.436 155 V N 6.957 126.585 119.914 -0.477 0.000 2.444 155 V HA 0.449 4.583 4.120 0.023 0.000 0.294 155 V C -0.536 174.918 176.094 -1.066 0.000 1.022 155 V CA -0.734 61.101 62.300 -0.775 0.000 0.850 155 V CB 1.493 32.627 31.823 -1.149 0.000 0.992 155 V HN 0.651 nan 8.190 nan 0.000 0.426 156 K N 4.601 124.394 120.400 -1.013 0.000 2.207 156 K HA 0.789 5.123 4.320 0.023 0.000 0.255 156 K C -1.542 174.395 176.600 -1.104 0.000 0.941 156 K CA -0.421 55.183 56.287 -1.139 0.000 0.825 156 K CB 2.092 34.207 32.500 -0.643 0.000 1.119 156 K HN 0.479 nan 8.250 nan 0.000 0.430 157 F N 1.471 121.187 119.950 -0.390 0.000 2.507 157 F HA 0.352 4.893 4.527 0.023 0.000 0.328 157 F C -1.826 173.912 175.800 -0.103 0.000 1.136 157 F CA -2.259 55.655 58.000 -0.144 0.000 0.930 157 F CB 0.560 39.497 39.000 -0.105 0.000 1.166 157 F HN 0.346 nan 8.300 nan 0.000 0.436 166 Y N -0.122 120.380 120.300 0.337 0.000 2.571 166 Y HA 0.714 5.278 4.550 0.024 0.000 0.341 166 Y C -0.476 175.622 175.900 0.330 0.000 1.076 166 Y CA -1.629 56.621 58.100 0.250 0.000 1.029 166 Y CB 2.077 40.653 38.460 0.192 0.000 1.308 166 Y HN 0.303 nan 8.280 nan 0.000 0.461 167 F N 0.059 120.170 119.950 0.268 0.000 2.713 167 F HA 0.855 5.396 4.527 0.024 0.000 0.311 167 F C -2.074 173.782 175.800 0.094 0.000 1.141 167 F CA -1.445 56.659 58.000 0.174 0.000 0.939 167 F CB 1.155 40.204 39.000 0.082 0.000 1.325 167 F HN 0.228 nan 8.300 nan 0.000 0.453 168 I N 2.205 123.014 120.570 0.399 0.000 2.460 168 I HA 0.789 4.973 4.170 0.023 0.000 0.298 168 I C -0.383 175.895 176.117 0.269 0.000 0.989 168 I CA -1.053 60.372 61.300 0.208 0.000 1.173 168 I CB 1.788 39.815 38.000 0.044 0.000 1.338 168 I HN 0.929 nan 8.210 nan 0.000 0.456 169 A N 3.337 126.262 122.820 0.175 0.000 2.449 169 A HA 0.648 4.982 4.320 0.023 0.000 0.302 169 A C -0.169 177.442 177.584 0.046 0.000 1.048 169 A CA -0.375 51.753 52.037 0.151 0.000 0.708 169 A CB 1.811 20.981 19.000 0.284 0.000 1.274 169 A HN 0.605 nan 8.150 nan 0.000 0.410 170 S N 0.136 115.850 115.700 0.024 0.000 2.578 170 S HA 0.371 4.855 4.470 0.023 0.000 0.231 170 S C 0.300 174.899 174.600 -0.002 0.000 0.994 170 S CA 0.548 58.745 58.200 -0.006 0.000 0.956 170 S CB -0.159 63.032 63.200 -0.014 0.000 0.870 170 S HN 1.457 nan 8.310 nan 0.000 0.494 171 S N -1.255 114.456 115.700 0.019 0.000 2.587 171 S HA 0.331 4.815 4.470 0.023 0.000 0.269 171 S C 0.604 175.225 174.600 0.035 0.000 1.154 171 S CA -0.541 57.669 58.200 0.017 0.000 0.824 171 S CB 0.755 63.972 63.200 0.027 0.000 1.118 171 S HN -0.066 nan 8.310 nan 0.000 0.462 172 T N 1.132 115.693 114.554 0.012 0.000 2.684 172 T HA -0.145 4.219 4.350 0.023 0.000 0.267 172 T C 1.564 176.314 174.700 0.084 0.000 1.036 172 T CA 1.969 64.060 62.100 -0.015 0.000 1.148 172 T CB -0.607 68.275 68.868 0.024 0.000 0.863 172 T HN 0.775 nan 8.240 nan 0.000 0.436 173 E N 0.957 121.239 120.200 0.137 0.000 2.058 173 E HA -0.240 4.124 4.350 0.023 0.000 0.194 173 E C 2.269 178.959 176.600 0.149 0.000 0.997 173 E CA 1.491 58.001 56.400 0.183 0.000 0.801 173 E CB -0.113 29.653 29.700 0.111 0.000 0.746 173 E HN 0.648 nan 8.360 nan 0.000 0.450 174 E N -0.314 119.940 120.200 0.090 0.000 2.110 174 E HA -0.222 4.142 4.350 0.023 0.000 0.193 174 E C 1.929 178.540 176.600 0.018 0.000 0.988 174 E CA 1.129 57.554 56.400 0.042 0.000 0.804 174 E CB -0.370 29.350 29.700 0.032 0.000 0.745 174 E HN 0.376 nan 8.360 nan 0.000 0.458 175 F N 0.143 120.047 119.950 -0.076 0.000 2.063 175 F HA -0.330 4.211 4.527 0.023 0.000 0.298 175 F C 1.720 177.406 175.800 -0.189 0.000 1.109 175 F CA 1.987 59.932 58.000 -0.091 0.000 1.212 175 F CB -0.318 38.551 39.000 -0.219 0.000 0.973 175 F HN 0.107 nan 8.300 nan 0.000 0.480 176 Y N 0.432 120.947 120.300 0.359 0.000 2.200 176 Y HA -0.149 4.415 4.550 0.024 0.000 0.290 176 Y C 2.515 178.401 175.900 -0.022 0.000 1.137 176 Y CA 1.603 59.826 58.100 0.206 0.000 1.163 176 Y CB -1.036 37.535 38.460 0.186 0.000 0.988 176 Y HN 0.060 nan 8.280 nan 0.000 0.518 177 K N 0.857 121.313 120.400 0.093 0.000 2.063 177 K HA -0.249 4.085 4.320 0.023 0.000 0.208 177 K C 1.928 178.429 176.600 -0.165 0.000 1.048 177 K CA 1.872 58.146 56.287 -0.022 0.000 0.928 177 K CB -0.120 32.366 32.500 -0.023 0.000 0.713 177 K HN 0.250 nan 8.250 nan 0.000 0.442 178 K N -0.227 119.956 120.400 -0.362 0.000 2.062 178 K HA -0.046 4.288 4.320 0.023 0.000 0.205 178 K C 2.129 178.310 176.600 -0.698 0.000 1.051 178 K CA 1.008 56.902 56.287 -0.655 0.000 0.941 178 K CB -0.115 31.696 32.500 -1.149 0.000 0.719 178 K HN 0.214 nan 8.250 nan 0.000 0.440 179 A N 1.657 124.064 122.820 -0.689 0.000 1.883 179 A HA -0.228 4.106 4.320 0.023 0.000 0.217 179 A C 1.992 179.490 177.584 -0.144 0.000 1.186 179 A CA 1.596 53.450 52.037 -0.306 0.000 0.624 179 A CB -0.408 18.534 19.000 -0.096 0.000 0.822 179 A HN 0.202 nan 8.150 nan 0.000 0.444 180 E N -0.195 119.954 120.200 -0.086 0.000 2.085 180 E HA -0.226 4.138 4.350 0.023 0.000 0.194 180 E C 1.749 178.305 176.600 -0.073 0.000 0.994 180 E CA 1.579 57.953 56.400 -0.044 0.000 0.801 180 E CB -0.375 29.318 29.700 -0.012 0.000 0.743 180 E HN 0.669 nan 8.360 nan 0.000 0.453 181 D N 0.441 120.774 120.400 -0.113 0.000 2.084 181 D HA -0.121 4.533 4.640 0.023 0.000 0.194 181 D C 2.058 178.307 176.300 -0.086 0.000 0.990 181 D CA 0.864 54.805 54.000 -0.098 0.000 0.826 181 D CB -0.210 40.518 40.800 -0.121 0.000 0.971 181 D HN 0.103 nan 8.370 nan 0.000 0.453 182 L N -0.172 120.984 121.223 -0.112 0.000 2.456 182 L HA -0.079 4.275 4.340 0.023 0.000 0.224 182 L C 2.383 179.205 176.870 -0.080 0.000 1.148 182 L CA 0.686 55.478 54.840 -0.081 0.000 0.825 182 L CB -0.282 41.733 42.059 -0.074 0.000 0.937 182 L HN 0.104 nan 8.230 nan 0.000 0.450 183 K N 0.439 120.792 120.400 -0.077 0.000 2.078 183 K HA -0.056 4.278 4.320 0.023 0.000 0.203 183 K C 1.602 178.177 176.600 -0.041 0.000 1.043 183 K CA 0.545 56.797 56.287 -0.059 0.000 0.960 183 K CB 0.259 32.733 32.500 -0.043 0.000 0.761 183 K HN -0.043 nan 8.250 nan 0.000 0.448 184 K N 1.224 121.601 120.400 -0.038 0.000 2.611 184 K HA -0.010 4.324 4.320 0.023 0.000 0.193 184 K C 0.840 177.424 176.600 -0.027 0.000 1.026 184 K CA 0.508 56.778 56.287 -0.029 0.000 1.063 184 K CB 0.201 32.685 32.500 -0.027 0.000 0.839 184 K HN 0.254 nan 8.250 nan 0.000 0.505 185 R N -0.984 119.498 120.500 -0.030 0.000 2.509 185 R HA 0.091 4.445 4.340 0.023 0.000 0.297 185 R C 0.467 176.755 176.300 -0.020 0.000 0.951 185 R CA 0.320 56.406 56.100 -0.024 0.000 1.103 185 R CB 0.966 31.251 30.300 -0.024 0.000 1.283 185 R HN 0.199 nan 8.270 nan 0.000 0.534 186 G N 1.869 110.654 108.800 -0.025 0.000 2.272 186 G HA2 -0.242 3.732 3.960 0.023 0.000 0.280 186 G HA3 -0.242 3.732 3.960 0.023 0.000 0.280 186 G C 0.416 175.303 174.900 -0.022 0.000 1.067 186 G CA 0.294 45.381 45.100 -0.022 0.000 0.902 186 G HN 0.351 nan 8.290 nan 0.000 0.500 187 I N -1.962 118.588 120.570 -0.033 0.000 4.032 187 I HA 0.333 4.517 4.170 0.023 0.000 0.313 187 I C 0.483 176.559 176.117 -0.068 0.000 1.272 187 I CA 0.247 61.529 61.300 -0.030 0.000 1.307 187 I CB 0.359 38.352 38.000 -0.012 0.000 1.155 187 I HN 0.099 nan 8.210 nan 0.000 0.431 188 L N 0.983 122.144 121.223 -0.105 0.000 2.409 188 L HA 0.345 4.699 4.340 0.023 0.000 0.272 188 L C 0.275 177.077 176.870 -0.114 0.000 0.980 188 L CA -0.243 54.495 54.840 -0.170 0.000 0.826 188 L CB 1.920 43.780 42.059 -0.332 0.000 1.268 188 L HN 0.039 nan 8.230 nan 0.000 0.407 189 T N -2.845 111.656 114.554 -0.088 0.000 2.816 189 T HA 0.199 4.563 4.350 0.023 0.000 0.282 189 T C 0.694 175.368 174.700 -0.042 0.000 0.993 189 T CA -0.660 61.411 62.100 -0.049 0.000 0.994 189 T CB 0.824 69.676 68.868 -0.026 0.000 1.025 189 T HN 0.531 nan 8.240 nan 0.000 0.529 190 D N 0.295 120.687 120.400 -0.012 0.000 2.309 190 D HA -0.067 4.587 4.640 0.023 0.000 0.212 190 D C 1.608 177.925 176.300 0.028 0.000 0.968 190 D CA 1.008 55.016 54.000 0.013 0.000 0.882 190 D CB 0.125 40.936 40.800 0.019 0.000 0.918 190 D HN 0.625 nan 8.370 nan 0.000 0.503 191 E N 0.473 120.684 120.200 0.018 0.000 2.170 191 E HA -0.066 4.298 4.350 0.023 0.000 0.191 191 E C 1.581 178.212 176.600 0.052 0.000 0.981 191 E CA 0.478 56.898 56.400 0.033 0.000 0.830 191 E CB 0.065 29.780 29.700 0.025 0.000 0.775 191 E HN 0.189 nan 8.360 nan 0.000 0.470 192 D N 0.469 120.884 120.400 0.025 0.000 2.084 192 D HA -0.133 4.521 4.640 0.023 0.000 0.194 192 D C 1.996 178.394 176.300 0.162 0.000 0.990 192 D CA 0.839 54.870 54.000 0.052 0.000 0.826 192 D CB -0.241 40.498 40.800 -0.102 0.000 0.971 192 D HN 0.229 nan 8.370 nan 0.000 0.453 193 I N 0.183 120.796 120.570 0.071 0.000 2.756 193 I HA -0.126 4.058 4.170 0.023 0.000 0.262 193 I C 1.837 178.113 176.117 0.266 0.000 1.225 193 I CA 0.711 62.161 61.300 0.251 0.000 1.472 193 I CB 0.109 38.214 38.000 0.175 0.000 1.094 193 I HN -0.175 nan 8.210 nan 0.000 0.454 194 A N 0.832 123.750 122.820 0.163 0.000 2.119 194 A HA -0.029 4.305 4.320 0.023 0.000 0.217 194 A C 1.238 178.876 177.584 0.091 0.000 1.153 194 A CA 0.963 53.071 52.037 0.119 0.000 0.692 194 A CB -0.323 18.724 19.000 0.078 0.000 0.799 194 A HN 0.603 nan 8.150 nan 0.000 0.458 195 N N -0.242 118.528 118.700 0.117 0.000 2.365 195 N HA 0.284 5.038 4.740 0.023 0.000 0.257 195 N C -0.150 175.360 175.510 0.000 0.000 1.287 195 N CA 0.374 53.446 53.050 0.037 0.000 0.882 195 N CB 0.631 39.166 38.487 0.080 0.000 1.250 195 N HN 0.346 nan 8.380 nan 0.000 0.507 196 A N 0.616 123.501 122.820 0.108 0.000 2.546 196 A HA 0.068 4.403 4.320 0.023 0.000 0.243 196 A C -0.349 177.080 177.584 -0.259 0.000 1.063 196 A CA 0.443 52.487 52.037 0.012 0.000 0.757 196 A CB -0.298 18.886 19.000 0.306 0.000 0.991 196 A HN 0.325 nan 8.150 nan 0.000 0.503 197 H N 1.313 120.205 119.070 -0.297 0.000 2.556 197 H HA 0.507 5.077 4.556 0.024 0.000 0.310 197 H C -0.424 174.761 175.328 -0.237 0.000 1.057 197 H CA 0.029 55.951 56.048 -0.210 0.000 1.264 197 H CB 0.812 30.460 29.762 -0.189 0.000 1.404 197 H HN 0.561 nan 8.280 nan 0.000 0.462 198 I N 3.891 124.448 120.570 -0.023 0.000 2.378 198 I HA 0.292 4.476 4.170 0.023 0.000 0.291 198 I C -0.269 175.932 176.117 0.141 0.000 0.992 198 I CA -0.483 60.819 61.300 0.003 0.000 1.154 198 I CB 1.298 39.319 38.000 0.034 0.000 1.315 198 I HN 0.677 nan 8.210 nan 0.000 0.448 199 E N 4.508 124.778 120.200 0.116 0.000 2.408 199 E HA 0.344 4.708 4.350 0.023 0.000 0.275 199 E C -1.054 175.678 176.600 0.220 0.000 0.935 199 E CA -1.051 55.492 56.400 0.238 0.000 0.775 199 E CB 1.511 31.278 29.700 0.111 0.000 1.277 199 E HN 0.519 nan 8.360 nan 0.000 0.455 200 E N 1.198 121.607 120.200 0.349 0.000 2.708 200 E HA -0.164 4.200 4.350 0.023 0.000 0.260 200 E C -1.280 175.399 176.600 0.133 0.000 0.937 200 E CA 0.083 56.641 56.400 0.263 0.000 0.953 200 E CB 0.334 30.172 29.700 0.230 0.000 0.915 200 E HN 0.532 nan 8.360 nan 0.000 0.487 201 Y N 5.037 125.350 120.300 0.023 0.000 2.486 201 Y HA 0.206 4.770 4.550 0.024 0.000 0.348 201 Y C -0.650 175.257 175.900 0.011 0.000 1.000 201 Y CA -0.571 57.522 58.100 -0.012 0.000 1.253 201 Y CB 0.574 39.022 38.460 -0.021 0.000 1.140 201 Y HN 0.240 nan 8.280 nan 0.000 0.526 202 V N 7.697 127.470 119.914 -0.234 0.000 2.432 202 V HA 0.138 4.272 4.120 0.023 0.000 0.271 202 V C -0.304 175.734 176.094 -0.092 0.000 1.046 202 V CA -0.698 61.551 62.300 -0.084 0.000 0.945 202 V CB 0.924 32.719 31.823 -0.047 0.000 0.992 202 V HN 0.521 nan 8.190 nan 0.000 0.471 203 V N 5.435 125.411 119.914 0.103 0.000 2.348 203 V HA 0.890 5.024 4.120 0.023 0.000 0.270 203 V C 0.693 176.846 176.094 0.099 0.000 1.037 203 V CA 0.525 62.921 62.300 0.160 0.000 0.872 203 V CB 0.452 32.395 31.823 0.201 0.000 1.002 203 V HN 1.127 nan 8.190 nan 0.000 0.464 204 G N 3.359 112.208 108.800 0.080 0.000 2.340 204 G HA2 0.503 4.477 3.960 0.023 0.000 0.299 204 G HA3 0.503 4.477 3.960 0.023 0.000 0.299 204 G C -0.597 174.343 174.900 0.067 0.000 1.291 204 G CA -0.093 45.058 45.100 0.085 0.000 0.841 204 G HN 0.607 nan 8.290 nan 0.000 0.500 205 T N -0.946 113.662 114.554 0.090 0.000 2.806 205 T HA 0.448 4.812 4.350 0.023 0.000 0.290 205 T C 0.214 174.874 174.700 -0.067 0.000 0.966 205 T CA -0.639 61.457 62.100 -0.006 0.000 1.060 205 T CB 1.334 70.210 68.868 0.013 0.000 0.927 205 T HN 0.589 nan 8.240 nan 0.000 0.485 206 N N 2.589 121.180 118.700 -0.181 0.000 2.420 206 N HA 0.186 4.940 4.740 0.023 0.000 0.262 206 N C -1.410 173.839 175.510 -0.434 0.000 1.144 206 N CA -0.407 52.569 53.050 -0.124 0.000 0.952 206 N CB 0.221 38.691 38.487 -0.028 0.000 1.081 206 N HN 0.492 nan 8.380 nan 0.000 0.480 207 F N 3.294 123.271 119.950 0.046 0.000 2.445 207 F HA 0.317 4.857 4.527 0.022 0.000 0.348 207 F C 0.004 175.763 175.800 -0.069 0.000 1.125 207 F CA -0.916 57.075 58.000 -0.015 0.000 0.983 207 F CB 1.001 39.974 39.000 -0.045 0.000 1.198 207 F HN 0.327 nan 8.300 nan 0.000 0.436 208 C N 5.462 124.782 119.300 0.034 0.000 2.256 208 C HA 0.520 4.994 4.460 0.023 0.000 0.333 208 C C 0.507 175.283 174.990 -0.357 0.000 1.183 208 C CA -1.030 57.908 59.018 -0.133 0.000 1.692 208 C CB -1.344 26.347 27.740 -0.081 0.000 2.274 208 C HN 0.579 nan 8.230 nan 0.000 0.509 209 I N 4.783 125.125 120.570 -0.379 0.000 2.315 209 I HA 0.212 4.396 4.170 0.023 0.000 0.291 209 I C 0.261 175.962 176.117 -0.694 0.000 1.006 209 I CA 0.048 61.032 61.300 -0.527 0.000 1.265 209 I CB 0.410 38.109 38.000 -0.501 0.000 1.387 209 I HN 0.598 nan 8.210 nan 0.000 0.475 210 H N 6.912 125.769 119.070 -0.354 0.000 2.594 210 H HA 0.350 4.920 4.556 0.024 0.000 0.304 210 H C -1.013 174.076 175.328 -0.398 0.000 1.068 210 H CA -0.250 55.678 56.048 -0.200 0.000 1.308 210 H CB 0.618 30.436 29.762 0.093 0.000 1.409 210 H HN 0.434 nan 8.280 nan 0.000 0.460 211 Y N 1.557 121.670 120.300 -0.311 0.000 2.567 211 Y HA 0.337 4.902 4.550 0.024 0.000 0.333 211 Y C -0.378 175.436 175.900 -0.144 0.000 1.106 211 Y CA -1.066 56.776 58.100 -0.430 0.000 1.157 211 Y CB 1.816 39.594 38.460 -1.137 0.000 1.277 211 Y HN 0.453 nan 8.280 nan 0.000 0.490 212 F N 2.059 122.075 119.950 0.110 0.000 2.536 212 F HA 0.383 4.928 4.527 0.029 0.000 0.322 212 F C -1.585 174.412 175.800 0.327 0.000 1.144 212 F CA -1.207 56.926 58.000 0.223 0.000 0.924 212 F CB 0.807 39.899 39.000 0.154 0.000 1.181 212 F HN 0.455 nan 8.300 nan 0.000 0.438 213 Y N 5.136 125.411 120.300 -0.042 0.000 2.341 213 Y HA 0.460 5.025 4.550 0.025 0.000 0.340 213 Y C -0.390 175.409 175.900 -0.168 0.000 0.997 213 Y CA -0.329 57.787 58.100 0.028 0.000 1.149 213 Y CB 1.218 39.710 38.460 0.053 0.000 1.171 213 Y HN 0.509 nan 8.280 nan 0.000 0.494 214 S N 8.451 123.770 115.700 -0.634 0.000 2.410 214 S HA 0.347 4.831 4.470 0.023 0.000 0.304 214 S C -1.949 172.188 174.600 -0.772 0.000 1.095 214 S CA -1.744 56.233 58.200 -0.372 0.000 1.089 214 S CB 0.848 64.044 63.200 -0.007 0.000 0.968 214 S HN 0.651 nan 8.310 nan 0.000 0.480 215 P HA 0.023 nan 4.420 nan 0.000 0.225 215 P C 1.225 178.475 177.300 -0.083 0.000 1.156 215 P CA 0.572 63.580 63.100 -0.154 0.000 0.787 215 P CB 0.087 31.791 31.700 0.008 0.000 0.802 216 L N -0.503 120.683 121.223 -0.061 0.000 2.072 216 L HA -0.058 4.296 4.340 0.023 0.000 0.205 216 L C 2.012 178.863 176.870 -0.031 0.000 1.079 216 L CA 1.563 56.393 54.840 -0.016 0.000 0.752 216 L CB -0.709 41.364 42.059 0.022 0.000 0.906 216 L HN -0.025 nan 8.230 nan 0.000 0.436 217 K N -0.659 119.703 120.400 -0.064 0.000 2.367 217 K HA 0.003 4.337 4.320 0.023 0.000 0.194 217 K C -0.168 176.395 176.600 -0.062 0.000 1.027 217 K CA 0.006 56.264 56.287 -0.049 0.000 1.075 217 K CB 0.182 32.662 32.500 -0.034 0.000 0.845 217 K HN 0.028 nan 8.250 nan 0.000 0.529 218 D N 2.564 122.885 120.400 -0.131 0.000 2.803 218 D HA -0.202 4.452 4.640 0.023 0.000 0.233 218 D C -0.997 175.305 176.300 0.002 0.000 1.182 218 D CA 1.041 55.007 54.000 -0.058 0.000 0.726 218 D CB -0.761 40.079 40.800 0.066 0.000 0.987 218 D HN 0.394 nan 8.370 nan 0.000 0.412 219 E N -0.120 119.988 120.200 -0.153 0.000 2.335 219 E HA 0.431 4.795 4.350 0.023 0.000 0.280 219 E C -1.161 175.533 176.600 0.157 0.000 0.918 219 E CA -0.961 55.477 56.400 0.063 0.000 0.765 219 E CB 1.625 31.355 29.700 0.050 0.000 1.218 219 E HN -0.008 nan 8.360 nan 0.000 0.425 220 V N 3.456 123.582 119.914 0.354 0.000 2.432 220 V HA 0.295 4.429 4.120 0.023 0.000 0.275 220 V C -0.278 176.093 176.094 0.461 0.000 1.043 220 V CA -0.212 62.366 62.300 0.462 0.000 0.925 220 V CB 1.316 33.422 31.823 0.471 0.000 0.985 220 V HN 0.624 nan 8.190 nan 0.000 0.466 221 E N 3.283 123.752 120.200 0.447 0.000 2.207 221 E HA 0.521 4.885 4.350 0.023 0.000 0.270 221 E C -1.144 175.670 176.600 0.356 0.000 0.927 221 E CA -0.989 55.682 56.400 0.452 0.000 0.799 221 E CB 2.507 32.377 29.700 0.283 0.000 1.172 221 E HN 0.453 nan 8.360 nan 0.000 0.404 222 L N 3.972 125.374 121.223 0.298 0.000 2.265 222 L HA 0.149 4.503 4.340 0.023 0.000 0.288 222 L C -0.329 176.576 176.870 0.059 0.000 1.058 222 L CA 0.142 54.904 54.840 -0.130 0.000 0.809 222 L CB 0.553 42.274 42.059 -0.563 0.000 1.179 222 L HN 0.660 nan 8.230 nan 0.000 0.429 223 L N 4.092 125.302 121.223 -0.022 0.000 2.388 223 L HA 0.547 4.901 4.340 0.023 0.000 0.209 223 L C 0.909 177.630 176.870 -0.248 0.000 1.061 223 L CA 0.994 55.879 54.840 0.075 0.000 0.834 223 L CB -0.311 41.884 42.059 0.227 0.000 1.029 223 L HN 0.798 nan 8.230 nan 0.000 0.473 224 G N -0.767 107.814 108.800 -0.366 0.000 2.342 224 G HA2 0.473 4.447 3.960 0.023 0.000 0.297 224 G HA3 0.473 4.447 3.960 0.023 0.000 0.297 224 G C -1.530 173.274 174.900 -0.160 0.000 1.313 224 G CA -0.595 44.155 45.100 -0.583 0.000 0.830 224 G HN -0.118 nan 8.290 nan 0.000 0.506 225 M N 1.025 120.620 119.600 -0.009 0.000 2.413 225 M HA 0.408 4.902 4.480 0.023 0.000 0.287 225 M C -1.844 174.582 176.300 0.211 0.000 1.186 225 M CA -0.844 54.541 55.300 0.141 0.000 0.927 225 M CB 3.047 35.720 32.600 0.122 0.000 1.715 225 M HN 0.835 nan 8.290 nan 0.000 0.478 226 D N 1.511 122.049 120.400 0.231 0.000 2.559 226 D HA 0.550 5.204 4.640 0.023 0.000 0.250 226 D C -1.663 174.679 176.300 0.070 0.000 1.135 226 D CA -0.761 53.338 54.000 0.166 0.000 0.955 226 D CB 2.386 43.326 40.800 0.234 0.000 1.442 226 D HN 0.654 nan 8.370 nan 0.000 0.471 227 K N 0.193 120.601 120.400 0.013 0.000 2.207 227 K HA 0.504 4.838 4.320 0.023 0.000 0.255 227 K C -0.162 176.471 176.600 0.054 0.000 0.941 227 K CA -0.983 55.297 56.287 -0.012 0.000 0.825 227 K CB 2.042 34.477 32.500 -0.107 0.000 1.119 227 K HN 0.139 nan 8.250 nan 0.000 0.430 228 R N 1.532 122.089 120.500 0.096 0.000 2.694 228 R HA 0.071 4.425 4.340 0.023 0.000 0.268 228 R C -0.716 175.701 176.300 0.195 0.000 1.061 228 R CA -0.266 55.918 56.100 0.140 0.000 1.133 228 R CB -0.226 30.162 30.300 0.147 0.000 1.020 228 R HN 0.659 nan 8.270 nan 0.000 0.475 229 Y N 1.381 121.695 120.300 0.023 0.000 2.447 229 Y HA 0.284 4.848 4.550 0.024 0.000 0.325 229 Y C -0.616 175.285 175.900 0.003 0.000 0.976 229 Y CA -1.008 57.096 58.100 0.006 0.000 1.280 229 Y CB 0.815 39.278 38.460 0.004 0.000 1.104 229 Y HN 0.551 nan 8.280 nan 0.000 0.486 230 E N 2.272 122.452 120.200 -0.032 0.000 2.212 230 E HA 0.535 4.899 4.350 0.023 0.000 0.268 230 E C -1.041 175.427 176.600 -0.221 0.000 0.902 230 E CA -0.931 55.408 56.400 -0.101 0.000 0.779 230 E CB 2.144 31.829 29.700 -0.025 0.000 1.172 230 E HN 0.384 nan 8.360 nan 0.000 0.409 231 S N 1.125 116.707 115.700 -0.197 0.000 2.503 231 S HA 0.163 4.647 4.470 0.023 0.000 0.301 231 S C 0.345 174.838 174.600 -0.177 0.000 1.087 231 S CA -0.758 57.320 58.200 -0.202 0.000 1.042 231 S CB 0.596 63.693 63.200 -0.172 0.000 1.043 231 S HN 0.652 nan 8.310 nan 0.000 0.489 232 N N 3.996 122.581 118.700 -0.192 0.000 2.336 232 N HA -0.025 4.729 4.740 0.023 0.000 0.189 232 N C 1.228 176.606 175.510 -0.219 0.000 1.113 232 N CA 0.177 53.120 53.050 -0.179 0.000 0.858 232 N CB -0.398 38.015 38.487 -0.123 0.000 0.970 232 N HN 0.534 nan 8.380 nan 0.000 0.471 233 I N 1.352 121.727 120.570 -0.326 0.000 2.208 233 I HA -0.221 3.963 4.170 0.023 0.000 0.245 233 I C 0.937 176.945 176.117 -0.183 0.000 1.097 233 I CA 1.609 62.704 61.300 -0.342 0.000 1.363 233 I CB -0.336 37.273 38.000 -0.652 0.000 1.051 233 I HN 0.027 nan 8.210 nan 0.000 0.413 234 D N -0.070 120.234 120.400 -0.161 0.000 2.317 234 D HA 0.002 4.656 4.640 0.023 0.000 0.211 234 D C 2.085 178.346 176.300 -0.065 0.000 0.966 234 D CA 1.126 55.086 54.000 -0.068 0.000 0.876 234 D CB -0.098 40.695 40.800 -0.012 0.000 0.927 234 D HN 0.550 nan 8.370 nan 0.000 0.519 235 G N 0.645 109.374 108.800 -0.119 0.000 2.492 235 G HA2 -0.116 3.858 3.960 0.023 0.000 0.214 235 G HA3 -0.116 3.858 3.960 0.023 0.000 0.214 235 G C 1.543 176.406 174.900 -0.062 0.000 1.147 235 G CA -0.054 44.996 45.100 -0.084 0.000 0.809 235 G HN 0.176 nan 8.290 nan 0.000 0.533 236 L N 1.956 123.130 121.223 -0.081 0.000 2.017 236 L HA -0.041 4.314 4.340 0.023 0.000 0.208 236 L C 2.765 179.611 176.870 -0.040 0.000 1.073 236 L CA 2.175 56.977 54.840 -0.064 0.000 0.745 236 L CB -0.551 41.457 42.059 -0.085 0.000 0.894 236 L HN 0.198 nan 8.230 nan 0.000 0.432 237 V N -2.950 116.943 119.914 -0.035 0.000 3.510 237 V HA 0.020 4.154 4.120 0.023 0.000 0.270 237 V C 2.294 178.387 176.094 -0.000 0.000 1.201 237 V CA 0.966 63.259 62.300 -0.011 0.000 1.166 237 V CB -1.079 30.745 31.823 0.002 0.000 0.825 237 V HN 0.472 nan 8.190 nan 0.000 0.484 238 R N 0.089 120.587 120.500 -0.003 0.000 2.317 238 R HA 0.375 4.729 4.340 0.023 0.000 0.208 238 R C 0.363 176.663 176.300 0.000 0.000 0.914 238 R CA -0.063 56.041 56.100 0.006 0.000 1.060 238 R CB 0.074 30.383 30.300 0.014 0.000 1.015 238 R HN 0.523 nan 8.270 nan 0.000 0.498 239 I N 2.866 123.432 120.570 -0.007 0.000 2.395 239 I HA 0.196 4.380 4.170 0.023 0.000 0.289 239 I C -2.051 174.063 176.117 -0.005 0.000 1.023 239 I CA -2.331 58.965 61.300 -0.007 0.000 1.350 239 I CB 1.285 39.277 38.000 -0.013 0.000 1.409 239 I HN -0.160 nan 8.210 nan 0.000 0.507 240 P HA -0.040 nan 4.420 nan 0.000 0.265 240 P C 0.377 177.675 177.300 -0.003 0.000 1.187 240 P CA 0.060 63.159 63.100 -0.002 0.000 0.766 240 P CB 0.749 32.448 31.700 -0.001 0.000 0.820 241 A N 4.066 126.885 122.820 -0.002 0.000 1.892 241 A HA -0.285 4.049 4.320 0.023 0.000 0.218 241 A C 1.915 179.496 177.584 -0.004 0.000 1.188 241 A CA 1.919 53.954 52.037 -0.003 0.000 0.631 241 A CB -1.037 17.962 19.000 -0.002 0.000 0.822 241 A HN 0.547 nan 8.150 nan 0.000 0.447 242 K N -0.433 119.965 120.400 -0.003 0.000 2.063 242 K HA -0.159 4.175 4.320 0.023 0.000 0.208 242 K C 1.582 178.179 176.600 -0.005 0.000 1.048 242 K CA 1.632 57.917 56.287 -0.004 0.000 0.928 242 K CB -0.212 32.286 32.500 -0.003 0.000 0.713 242 K HN 0.524 nan 8.250 nan 0.000 0.442 243 D N 0.461 120.858 120.400 -0.005 0.000 2.149 243 D HA -0.128 4.526 4.640 0.023 0.000 0.201 243 D C 1.941 178.236 176.300 -0.009 0.000 0.972 243 D CA 0.949 54.946 54.000 -0.007 0.000 0.835 243 D CB 0.013 40.809 40.800 -0.006 0.000 0.966 243 D HN 0.282 nan 8.370 nan 0.000 0.476 244 Q N 0.315 120.109 119.800 -0.009 0.000 2.135 244 Q HA -0.094 4.260 4.340 0.023 0.000 0.204 244 Q C 2.454 178.448 176.000 -0.011 0.000 0.981 244 Q CA 0.759 56.555 55.803 -0.011 0.000 0.856 244 Q CB -0.030 28.701 28.738 -0.011 0.000 0.902 244 Q HN 0.335 nan 8.270 nan 0.000 0.425 245 L N 0.175 121.393 121.223 -0.009 0.000 2.201 245 L HA -0.138 4.216 4.340 0.023 0.000 0.212 245 L C 1.642 178.506 176.870 -0.009 0.000 1.105 245 L CA 0.890 55.724 54.840 -0.009 0.000 0.775 245 L CB -0.248 41.807 42.059 -0.008 0.000 0.913 245 L HN 0.218 nan 8.230 nan 0.000 0.440 246 E N -0.240 119.955 120.200 -0.009 0.000 2.511 246 E HA 0.046 4.410 4.350 0.023 0.000 0.196 246 E C 0.346 176.940 176.600 -0.010 0.000 1.066 246 E CA 0.156 56.551 56.400 -0.009 0.000 0.871 246 E CB 0.206 29.902 29.700 -0.007 0.000 0.863 246 E HN 0.440 nan 8.360 nan 0.000 0.520 247 M N 0.657 120.250 119.600 -0.011 0.000 2.537 247 M HA 0.270 4.764 4.480 0.023 0.000 0.324 247 M C -0.392 175.900 176.300 -0.014 0.000 1.187 247 M CA -0.718 54.575 55.300 -0.013 0.000 0.993 247 M CB 1.450 34.042 32.600 -0.014 0.000 1.666 247 M HN -0.243 nan 8.290 nan 0.000 0.461 248 N N 3.276 121.968 118.700 -0.014 0.000 2.955 248 N HA 0.447 5.201 4.740 0.023 0.000 0.242 248 N C -1.485 174.016 175.510 -0.015 0.000 1.123 248 N CA -0.002 53.038 53.050 -0.015 0.000 0.949 248 N CB 0.963 39.441 38.487 -0.016 0.000 1.214 248 N HN 0.632 nan 8.380 nan 0.000 0.504 249 I N 0.900 121.461 120.570 -0.015 0.000 2.569 249 I HA 0.330 4.514 4.170 0.023 0.000 0.290 249 I C -1.096 175.016 176.117 -0.008 0.000 1.088 249 I CA -0.762 60.529 61.300 -0.014 0.000 1.047 249 I CB 1.613 39.601 38.000 -0.020 0.000 1.237 249 I HN 0.142 nan 8.210 nan 0.000 0.421 250 N N 8.170 126.871 118.700 0.001 0.000 2.487 250 N HA 0.498 5.252 4.740 0.023 0.000 0.292 250 N C -2.617 172.903 175.510 0.016 0.000 1.108 250 N CA -1.238 51.828 53.050 0.025 0.000 0.956 250 N CB 1.025 39.541 38.487 0.048 0.000 1.176 250 N HN 0.382 nan 8.380 nan 0.000 0.484 251 P HA 0.095 nan 4.420 nan 0.000 0.276 251 P C -1.037 176.238 177.300 -0.042 0.000 1.230 251 P CA -0.255 62.801 63.100 -0.074 0.000 0.776 251 P CB 0.985 32.647 31.700 -0.063 0.000 0.888 252 S N 1.756 117.338 115.700 -0.196 0.000 2.677 252 S HA 0.574 5.058 4.470 0.023 0.000 0.304 252 S C -0.789 173.558 174.600 -0.423 0.000 1.108 252 S CA -0.596 57.545 58.200 -0.097 0.000 0.944 252 S CB 1.138 64.333 63.200 -0.008 0.000 1.127 252 S HN 0.394 nan 8.310 nan 0.000 0.511 253 Y N -0.081 120.121 120.300 -0.163 0.000 2.577 253 Y HA 0.378 4.942 4.550 0.023 0.000 0.307 253 Y C -0.525 175.256 175.900 -0.200 0.000 0.940 253 Y CA -0.767 57.176 58.100 -0.261 0.000 1.132 253 Y CB 0.616 38.748 38.460 -0.547 0.000 1.184 253 Y HN 0.434 nan 8.280 nan 0.000 0.611 254 V N 2.401 122.293 119.914 -0.036 0.000 2.427 254 V HA 0.063 4.197 4.120 0.023 0.000 0.268 254 V C 0.488 176.579 176.094 -0.006 0.000 1.046 254 V CA -0.708 61.590 62.300 -0.003 0.000 0.970 254 V CB 0.690 32.513 31.823 -0.000 0.000 1.001 254 V HN 0.310 nan 8.190 nan 0.000 0.476 255 I N 5.946 126.534 120.570 0.030 0.000 2.742 255 I HA 0.026 4.210 4.170 0.023 0.000 0.287 255 I C 1.429 177.564 176.117 0.031 0.000 1.186 255 I CA 1.255 62.582 61.300 0.045 0.000 1.417 255 I CB 1.207 39.253 38.000 0.077 0.000 1.377 255 I HN 0.882 nan 8.210 nan 0.000 0.556 256 T N 2.673 117.237 114.554 0.018 0.000 2.975 256 T HA 0.648 5.012 4.350 0.023 0.000 0.261 256 T C 0.506 175.245 174.700 0.065 0.000 0.984 256 T CA 0.166 62.273 62.100 0.011 0.000 0.911 256 T CB 0.023 68.850 68.868 -0.068 0.000 1.127 256 T HN 0.893 nan 8.240 nan 0.000 0.514 257 G N 0.514 109.382 108.800 0.115 0.000 2.321 257 G HA2 0.493 4.467 3.960 0.023 0.000 0.296 257 G HA3 0.493 4.467 3.960 0.023 0.000 0.296 257 G C -2.419 172.586 174.900 0.176 0.000 1.287 257 G CA -1.016 44.175 45.100 0.153 0.000 0.846 257 G HN 0.381 nan 8.290 nan 0.000 0.508 258 N N -1.440 117.333 118.700 0.122 0.000 2.494 258 N HA 0.749 5.503 4.740 0.023 0.000 0.270 258 N C -1.263 174.246 175.510 -0.002 0.000 1.285 258 N CA -0.667 52.429 53.050 0.077 0.000 0.812 258 N CB 2.483 41.016 38.487 0.076 0.000 1.557 258 N HN 0.580 nan 8.380 nan 0.000 0.487 259 I N 0.740 121.294 120.570 -0.028 0.000 2.582 259 I HA 0.471 4.655 4.170 0.023 0.000 0.292 259 I C -2.456 173.645 176.117 -0.025 0.000 1.066 259 I CA -2.209 59.041 61.300 -0.084 0.000 1.053 259 I CB 2.759 40.647 38.000 -0.187 0.000 1.241 259 I HN 0.289 nan 8.210 nan 0.000 0.421 260 P HA 0.236 nan 4.420 nan 0.000 0.275 260 P C -0.933 176.365 177.300 -0.004 0.000 1.227 260 P CA -0.175 62.933 63.100 0.014 0.000 0.781 260 P CB 1.801 33.505 31.700 0.006 0.000 0.906 261 V N 3.084 123.019 119.914 0.035 0.000 3.147 261 V HA 0.580 4.714 4.120 0.023 0.000 0.306 261 V C -1.046 175.145 176.094 0.161 0.000 1.209 261 V CA -0.908 61.428 62.300 0.060 0.000 1.023 261 V CB 2.630 34.443 31.823 -0.016 0.000 1.059 261 V HN 0.447 nan 8.190 nan 0.000 0.435 262 V N 3.518 123.548 119.914 0.194 0.000 2.769 262 V HA 0.702 4.836 4.120 0.023 0.000 0.312 262 V C -0.246 176.043 176.094 0.325 0.000 1.061 262 V CA -0.733 61.713 62.300 0.244 0.000 0.931 262 V CB 1.667 33.501 31.823 0.019 0.000 1.010 262 V HN 0.895 nan 8.190 nan 0.000 0.433 263 I N 2.095 122.798 120.570 0.222 0.000 2.834 263 I HA 0.460 4.644 4.170 0.023 0.000 0.305 263 I C 0.912 177.030 176.117 0.001 0.000 1.008 263 I CA -0.888 60.361 61.300 -0.085 0.000 1.273 263 I CB 1.123 38.828 38.000 -0.492 0.000 1.432 263 I HN 0.904 nan 8.210 nan 0.000 0.557 264 R N 4.012 124.481 120.500 -0.051 0.000 2.522 264 R HA -0.064 4.290 4.340 0.023 0.000 0.284 264 R C 1.011 177.303 176.300 -0.013 0.000 1.032 264 R CA 0.342 56.436 56.100 -0.011 0.000 1.049 264 R CB 0.497 30.787 30.300 -0.016 0.000 0.956 264 R HN 0.733 nan 8.270 nan 0.000 0.422 265 E N 1.921 122.134 120.200 0.021 0.000 2.153 265 E HA -0.176 4.188 4.350 0.023 0.000 0.194 265 E C 1.253 177.869 176.600 0.026 0.000 0.988 265 E CA 1.563 57.988 56.400 0.041 0.000 0.811 265 E CB 0.138 29.867 29.700 0.050 0.000 0.746 265 E HN 0.817 nan 8.360 nan 0.000 0.466 266 S N 0.094 115.802 115.700 0.012 0.000 2.500 266 S HA -0.093 4.391 4.470 0.023 0.000 0.239 266 S C 1.671 176.271 174.600 0.000 0.000 0.989 266 S CA 0.580 58.786 58.200 0.010 0.000 0.951 266 S CB -0.238 62.966 63.200 0.007 0.000 0.759 266 S HN 0.295 nan 8.310 nan 0.000 0.523 267 L N 0.152 121.360 121.223 -0.026 0.000 2.607 267 L HA 0.325 4.679 4.340 0.023 0.000 0.228 267 L C 1.861 178.703 176.870 -0.047 0.000 1.123 267 L CA 0.010 54.817 54.840 -0.055 0.000 0.890 267 L CB -0.305 41.679 42.059 -0.125 0.000 1.103 267 L HN 0.288 nan 8.230 nan 0.000 0.468 268 L N 0.430 121.655 121.223 0.004 0.000 2.093 268 L HA -0.090 4.264 4.340 0.023 0.000 0.208 268 L C -0.185 176.822 176.870 0.230 0.000 1.085 268 L CA 1.160 56.043 54.840 0.071 0.000 0.755 268 L CB -1.440 40.716 42.059 0.162 0.000 0.904 268 L HN 0.225 nan 8.230 nan 0.000 0.435 269 P HA -0.237 nan 4.420 nan 0.000 0.216 269 P C 1.517 178.897 177.300 0.134 0.000 1.153 269 P CA 1.343 64.536 63.100 0.155 0.000 0.858 269 P CB 0.016 31.759 31.700 0.073 0.000 0.789 270 Q N -0.267 119.575 119.800 0.070 0.000 2.084 270 Q HA -0.124 4.230 4.340 0.023 0.000 0.202 270 Q C 1.950 177.978 176.000 0.047 0.000 0.978 270 Q CA 1.434 57.263 55.803 0.042 0.000 0.844 270 Q CB -0.472 28.268 28.738 0.003 0.000 0.898 270 Q HN 0.012 nan 8.270 nan 0.000 0.426 271 V N 0.440 120.358 119.914 0.007 0.000 2.287 271 V HA -0.260 3.874 4.120 0.023 0.000 0.248 271 V C 1.933 178.051 176.094 0.039 0.000 1.053 271 V CA 1.908 64.172 62.300 -0.060 0.000 1.027 271 V CB -0.611 31.036 31.823 -0.294 0.000 0.646 271 V HN 0.353 nan 8.190 nan 0.000 0.447 272 F N 0.061 120.073 119.950 0.104 0.000 2.163 272 F HA -0.097 4.443 4.527 0.021 0.000 0.297 272 F C 2.479 178.331 175.800 0.086 0.000 1.094 272 F CA 1.612 59.699 58.000 0.145 0.000 1.290 272 F CB -0.344 38.710 39.000 0.091 0.000 1.017 272 F HN 0.124 nan 8.300 nan 0.000 0.483 273 E N 0.592 120.930 120.200 0.231 0.000 2.118 273 E HA -0.240 4.124 4.350 0.023 0.000 0.195 273 E C 2.036 178.671 176.600 0.058 0.000 0.992 273 E CA 1.623 58.093 56.400 0.116 0.000 0.804 273 E CB -0.318 29.430 29.700 0.080 0.000 0.741 273 E HN 0.367 nan 8.360 nan 0.000 0.458 274 M N -1.078 118.552 119.600 0.049 0.000 2.086 274 M HA -0.049 4.445 4.480 0.023 0.000 0.261 274 M C 2.286 178.529 176.300 -0.095 0.000 1.067 274 M CA 1.753 57.050 55.300 -0.006 0.000 1.116 274 M CB -0.467 32.149 32.600 0.026 0.000 1.348 274 M HN 0.270 nan 8.290 nan 0.000 0.407 275 G N 0.017 108.698 108.800 -0.198 0.000 2.402 275 G HA2 -0.202 3.772 3.960 0.023 0.000 0.216 275 G HA3 -0.202 3.772 3.960 0.023 0.000 0.216 275 G C 1.022 175.882 174.900 -0.066 0.000 1.162 275 G CA 0.976 45.854 45.100 -0.370 0.000 0.777 275 G HN 0.322 nan 8.290 nan 0.000 0.539 276 D N 0.819 121.235 120.400 0.027 0.000 2.106 276 D HA -0.084 4.570 4.640 0.023 0.000 0.191 276 D C 2.470 178.738 176.300 -0.053 0.000 0.997 276 D CA 1.020 55.040 54.000 0.032 0.000 0.834 276 D CB -0.167 40.679 40.800 0.077 0.000 0.956 276 D HN 0.291 nan 8.370 nan 0.000 0.448 277 K N 0.224 120.591 120.400 -0.055 0.000 2.026 277 K HA -0.073 4.261 4.320 0.023 0.000 0.208 277 K C 2.099 178.617 176.600 -0.136 0.000 1.048 277 K CA 0.307 56.547 56.287 -0.079 0.000 0.929 277 K CB -0.219 32.249 32.500 -0.052 0.000 0.713 277 K HN 0.083 nan 8.250 nan 0.000 0.439 278 L N 1.312 122.436 121.223 -0.165 0.000 2.042 278 L HA -0.180 4.174 4.340 0.023 0.000 0.210 278 L C 2.081 178.731 176.870 -0.367 0.000 1.076 278 L CA 1.700 56.392 54.840 -0.247 0.000 0.749 278 L CB -0.484 41.419 42.059 -0.261 0.000 0.893 278 L HN 0.030 nan 8.230 nan 0.000 0.432 279 V N 0.239 119.919 119.914 -0.390 0.000 2.379 279 V HA -0.174 3.960 4.120 0.023 0.000 0.245 279 V C 2.902 178.761 176.094 -0.391 0.000 1.044 279 V CA 1.378 63.381 62.300 -0.495 0.000 1.036 279 V CB -0.591 30.940 31.823 -0.487 0.000 0.664 279 V HN 0.578 nan 8.190 nan 0.000 0.453 280 A N -0.224 122.440 122.820 -0.260 0.000 1.972 280 A HA -0.232 4.102 4.320 0.023 0.000 0.219 280 A C 2.174 179.638 177.584 -0.200 0.000 1.169 280 A CA 2.195 54.113 52.037 -0.200 0.000 0.635 280 A CB -0.367 18.558 19.000 -0.125 0.000 0.810 280 A HN 0.463 nan 8.150 nan 0.000 0.446 281 K N -0.017 120.256 120.400 -0.211 0.000 2.137 281 K HA 0.245 4.579 4.320 0.023 0.000 0.202 281 K C 1.862 178.298 176.600 -0.272 0.000 1.052 281 K CA 1.272 57.440 56.287 -0.199 0.000 0.961 281 K CB -0.482 31.924 32.500 -0.157 0.000 0.741 281 K HN 0.251 nan 8.250 nan 0.000 0.452 282 A N 0.853 123.465 122.820 -0.347 0.000 2.015 282 A HA -0.098 4.236 4.320 0.023 0.000 0.219 282 A C 1.805 179.144 177.584 -0.408 0.000 1.163 282 A CA 1.347 53.119 52.037 -0.441 0.000 0.646 282 A CB -0.352 18.356 19.000 -0.487 0.000 0.806 282 A HN 0.322 nan 8.150 nan 0.000 0.448 283 K N -0.120 120.073 120.400 -0.345 0.000 2.057 283 K HA -0.160 4.174 4.320 0.023 0.000 0.207 283 K C 1.914 178.375 176.600 -0.231 0.000 1.049 283 K CA 1.724 57.842 56.287 -0.282 0.000 0.931 283 K CB -0.150 32.202 32.500 -0.246 0.000 0.714 283 K HN 0.655 nan 8.250 nan 0.000 0.440 284 E N 0.697 120.769 120.200 -0.214 0.000 2.046 284 E HA -0.123 4.241 4.350 0.023 0.000 0.190 284 E C 2.088 178.573 176.600 -0.192 0.000 0.982 284 E CA 0.924 57.223 56.400 -0.168 0.000 0.800 284 E CB -0.025 29.595 29.700 -0.133 0.000 0.756 284 E HN 0.203 nan 8.360 nan 0.000 0.449 285 L N 0.411 121.467 121.223 -0.279 0.000 2.131 285 L HA -0.011 4.343 4.340 0.023 0.000 0.206 285 L C 0.788 177.391 176.870 -0.444 0.000 1.087 285 L CA 0.587 55.218 54.840 -0.349 0.000 0.767 285 L CB 0.226 41.962 42.059 -0.537 0.000 0.917 285 L HN -0.013 nan 8.230 nan 0.000 0.441 286 V N -1.206 118.390 119.914 -0.529 0.000 2.462 286 V HA 0.300 4.434 4.120 0.023 0.000 0.257 286 V C -2.573 173.332 176.094 -0.315 0.000 0.944 286 V CA -1.537 60.486 62.300 -0.461 0.000 0.903 286 V CB 0.316 31.699 31.823 -0.734 0.000 1.128 286 V HN -0.042 nan 8.190 nan 0.000 0.486 287 P HA 0.145 nan 4.420 nan 0.000 0.266 287 P C -1.698 175.508 177.300 -0.156 0.000 1.195 287 P CA -0.704 62.290 63.100 -0.177 0.000 0.768 287 P CB 0.375 31.999 31.700 -0.126 0.000 0.838 288 P HA 0.070 nan 4.420 nan 0.000 0.245 288 P C 0.660 177.825 177.300 -0.225 0.000 1.212 288 P CA 0.821 63.825 63.100 -0.159 0.000 0.774 288 P CB -0.031 31.598 31.700 -0.119 0.000 0.999 289 G N 0.124 108.759 108.800 -0.275 0.000 2.384 289 G HA2 -0.133 3.842 3.960 0.023 0.000 0.200 289 G HA3 -0.133 3.842 3.960 0.023 0.000 0.200 289 G C -0.784 173.893 174.900 -0.372 0.000 1.205 289 G CA -0.705 44.176 45.100 -0.366 0.000 1.116 289 G HN -0.017 nan 8.290 nan 0.000 0.547 290 M N 0.944 120.261 119.600 -0.472 0.000 2.188 290 M HA 0.446 4.940 4.480 0.023 0.000 0.354 290 M C -0.103 176.041 176.300 -0.260 0.000 1.342 290 M CA -0.041 54.998 55.300 -0.434 0.000 1.117 290 M CB 0.371 32.543 32.600 -0.714 0.000 1.670 290 M HN 0.420 nan 8.290 nan 0.000 0.466 291 I N 2.888 123.348 120.570 -0.183 0.000 2.411 291 I HA 0.523 4.707 4.170 0.023 0.000 0.284 291 I C 0.819 176.774 176.117 -0.269 0.000 1.012 291 I CA 0.014 61.204 61.300 -0.183 0.000 1.119 291 I CB 0.502 38.319 38.000 -0.305 0.000 1.261 291 I HN 0.916 nan 8.210 nan 0.000 0.448 292 G N 9.209 117.776 108.800 -0.388 0.000 2.498 292 G HA2 -0.142 3.832 3.960 0.023 0.000 0.251 292 G HA3 -0.142 3.832 3.960 0.023 0.000 0.251 292 G C -2.842 171.866 174.900 -0.320 0.000 1.170 292 G CA -0.748 43.905 45.100 -0.745 0.000 0.944 292 G HN 0.414 nan 8.290 nan 0.000 0.567 293 P HA 0.525 nan 4.420 nan 0.000 0.271 293 P C -0.675 176.868 177.300 0.405 0.000 1.220 293 P CA 0.520 63.838 63.100 0.362 0.000 0.768 293 P CB 0.239 32.196 31.700 0.428 0.000 0.848 294 F N 1.231 121.325 119.950 0.240 0.000 2.654 294 F HA 0.628 5.170 4.527 0.025 0.000 0.308 294 F C -1.746 174.226 175.800 0.287 0.000 1.108 294 F CA -1.199 56.922 58.000 0.201 0.000 0.957 294 F CB 0.816 39.864 39.000 0.080 0.000 1.309 294 F HN 0.391 nan 8.300 nan 0.000 0.446 295 C N 4.553 124.029 119.300 0.294 0.000 2.369 295 C HA 0.755 5.229 4.460 0.023 0.000 0.322 295 C C -0.745 174.328 174.990 0.139 0.000 1.258 295 C CA -0.722 58.370 59.018 0.123 0.000 1.487 295 C CB 0.627 28.417 27.740 0.084 0.000 2.165 295 C HN 0.886 nan 8.230 nan 0.000 0.483 296 L N 6.164 127.458 121.223 0.119 0.000 2.257 296 L HA 0.403 4.757 4.340 0.023 0.000 0.290 296 L C -0.094 176.704 176.870 -0.121 0.000 1.044 296 L CA 0.034 54.899 54.840 0.042 0.000 0.810 296 L CB 1.146 43.292 42.059 0.145 0.000 1.193 296 L HN 0.701 nan 8.230 nan 0.000 0.425 297 Q N 2.971 122.607 119.800 -0.273 0.000 2.377 297 Q HA 0.316 4.670 4.340 0.023 0.000 0.249 297 Q C -0.298 175.267 176.000 -0.725 0.000 1.005 297 Q CA -0.312 55.205 55.803 -0.477 0.000 0.912 297 Q CB 1.365 29.735 28.738 -0.614 0.000 1.223 297 Q HN 0.702 nan 8.270 nan 0.000 0.459 298 S N 2.202 117.760 115.700 -0.237 0.000 2.715 298 S HA 0.805 5.289 4.470 0.023 0.000 0.307 298 S C -0.650 174.109 174.600 0.265 0.000 1.119 298 S CA -0.932 57.262 58.200 -0.010 0.000 0.937 298 S CB 1.283 64.504 63.200 0.034 0.000 1.150 298 S HN 0.459 nan 8.310 nan 0.000 0.521 299 L N 0.559 121.948 121.223 0.277 0.000 2.410 299 L HA 0.538 4.892 4.340 0.023 0.000 0.270 299 L C -0.931 176.062 176.870 0.206 0.000 0.983 299 L CA -0.723 54.264 54.840 0.246 0.000 0.822 299 L CB 2.050 44.215 42.059 0.177 0.000 1.285 299 L HN 0.938 nan 8.230 nan 0.000 0.409 300 C N 3.915 123.363 119.300 0.248 0.000 2.265 300 C HA 0.465 4.939 4.460 0.023 0.000 0.332 300 C C 0.369 175.447 174.990 0.146 0.000 1.248 300 C CA -0.978 58.161 59.018 0.201 0.000 1.727 300 C CB -0.674 27.233 27.740 0.279 0.000 2.348 300 C HN 0.900 nan 8.230 nan 0.000 0.519 301 N N 3.402 122.165 118.700 0.104 0.000 2.364 301 N HA 0.134 4.888 4.740 0.023 0.000 0.264 301 N C 0.882 176.439 175.510 0.078 0.000 1.263 301 N CA -0.222 52.880 53.050 0.087 0.000 0.959 301 N CB 0.241 38.772 38.487 0.074 0.000 1.204 301 N HN 0.754 nan 8.380 nan 0.000 0.550 302 E N -1.436 118.805 120.200 0.069 0.000 2.409 302 E HA -0.150 4.214 4.350 0.023 0.000 0.198 302 E C -0.028 176.601 176.600 0.049 0.000 1.024 302 E CA 0.780 57.216 56.400 0.059 0.000 0.861 302 E CB -0.442 29.290 29.700 0.054 0.000 0.788 302 E HN 0.459 nan 8.360 nan 0.000 0.521 303 N N 1.041 119.769 118.700 0.047 0.000 2.313 303 N HA 0.125 4.879 4.740 0.023 0.000 0.207 303 N C -0.060 175.470 175.510 0.033 0.000 1.141 303 N CA 0.147 53.219 53.050 0.037 0.000 0.830 303 N CB 0.386 38.894 38.487 0.035 0.000 1.008 303 N HN 0.195 nan 8.380 nan 0.000 0.481 304 L N 0.358 121.604 121.223 0.038 0.000 3.634 304 L HA -0.261 4.093 4.340 0.023 0.000 0.423 304 L C -0.766 176.114 176.870 0.018 0.000 1.253 304 L CA 0.892 55.748 54.840 0.026 0.000 0.885 304 L CB -1.642 40.426 42.059 0.014 0.000 1.789 304 L HN 0.194 nan 8.230 nan 0.000 0.904 305 E N 0.479 120.698 120.200 0.031 0.000 2.176 305 E HA 0.600 4.965 4.350 0.023 0.000 0.267 305 E C -0.374 176.250 176.600 0.040 0.000 0.893 305 E CA -0.853 55.564 56.400 0.028 0.000 0.761 305 E CB 1.962 31.681 29.700 0.032 0.000 1.133 305 E HN 0.171 nan 8.360 nan 0.000 0.409 306 L N 3.121 124.360 121.223 0.026 0.000 2.313 306 L HA 0.283 4.637 4.340 0.023 0.000 0.282 306 L C -0.588 176.313 176.870 0.051 0.000 1.092 306 L CA -0.695 54.171 54.840 0.043 0.000 0.831 306 L CB 0.689 42.753 42.059 0.008 0.000 1.159 306 L HN 0.269 nan 8.230 nan 0.000 0.442 307 V N 4.749 124.711 119.914 0.080 0.000 2.417 307 V HA 0.304 4.438 4.120 0.023 0.000 0.291 307 V C 0.095 176.243 176.094 0.090 0.000 1.024 307 V CA -0.696 61.652 62.300 0.079 0.000 0.861 307 V CB 1.987 33.865 31.823 0.091 0.000 0.985 307 V HN 0.384 nan 8.190 nan 0.000 0.436 308 V N 6.272 126.209 119.914 0.037 0.000 2.406 308 V HA 0.249 4.383 4.120 0.023 0.000 0.272 308 V C 0.546 176.635 176.094 -0.009 0.000 1.043 308 V CA -0.149 62.121 62.300 -0.050 0.000 0.915 308 V CB 0.692 32.480 31.823 -0.058 0.000 0.988 308 V HN 0.918 nan 8.190 nan 0.000 0.466 309 F N 1.557 121.510 119.950 0.004 0.000 2.704 309 F HA 0.729 5.271 4.527 0.023 0.000 0.304 309 F C 0.386 176.185 175.800 -0.001 0.000 1.094 309 F CA -0.359 57.634 58.000 -0.012 0.000 1.275 309 F CB 0.319 39.294 39.000 -0.042 0.000 1.073 309 F HN 0.488 nan 8.300 nan 0.000 0.586 310 E N 1.148 121.140 120.200 -0.347 0.000 2.416 310 E HA 0.611 4.975 4.350 0.023 0.000 0.280 310 E C -1.181 175.310 176.600 -0.181 0.000 1.055 310 E CA -0.681 55.610 56.400 -0.182 0.000 0.825 310 E CB 1.843 31.473 29.700 -0.117 0.000 1.312 310 E HN 0.312 nan 8.360 nan 0.000 0.452 311 M N -0.081 119.490 119.600 -0.047 0.000 2.578 311 M HA 0.754 5.248 4.480 0.023 0.000 0.276 311 M C -1.389 174.955 176.300 0.073 0.000 1.245 311 M CA -0.714 54.594 55.300 0.014 0.000 0.871 311 M CB 2.180 34.802 32.600 0.037 0.000 1.722 311 M HN 0.386 nan 8.290 nan 0.000 0.473 312 S N 0.958 116.737 115.700 0.130 0.000 2.536 312 S HA 0.891 5.375 4.470 0.023 0.000 0.298 312 S C 0.024 174.737 174.600 0.188 0.000 1.083 312 S CA -0.274 58.022 58.200 0.160 0.000 0.995 312 S CB 1.964 65.284 63.200 0.198 0.000 1.058 312 S HN 1.194 nan 8.310 nan 0.000 0.488 313 A N 1.527 124.436 122.820 0.148 0.000 2.387 313 A HA 0.538 4.872 4.320 0.023 0.000 0.234 313 A C 0.596 178.262 177.584 0.137 0.000 1.253 313 A CA -0.327 51.777 52.037 0.112 0.000 0.894 313 A CB -0.306 18.726 19.000 0.053 0.000 0.963 313 A HN 0.890 nan 8.150 nan 0.000 0.508 314 R N -2.535 118.079 120.500 0.190 0.000 3.145 314 R HA 0.632 4.986 4.340 0.023 0.000 0.253 314 R C -0.506 175.960 176.300 0.277 0.000 1.289 314 R CA -0.599 55.629 56.100 0.214 0.000 1.030 314 R CB -0.236 30.167 30.300 0.172 0.000 1.387 314 R HN 0.086 nan 8.270 nan 0.000 0.466 315 V N 1.810 121.899 119.914 0.291 0.000 2.655 315 V HA 0.160 4.294 4.120 0.023 0.000 0.300 315 V C -0.420 175.898 176.094 0.372 0.000 1.044 315 V CA 0.337 62.829 62.300 0.320 0.000 1.095 315 V CB 0.684 32.680 31.823 0.288 0.000 0.952 315 V HN 0.688 nan 8.190 nan 0.000 0.485 316 D N 4.284 124.897 120.400 0.354 0.000 2.181 316 D HA 0.317 4.971 4.640 0.023 0.000 0.248 316 D C 1.059 177.470 176.300 0.186 0.000 1.020 316 D CA 0.160 54.372 54.000 0.355 0.000 0.891 316 D CB 2.256 43.297 40.800 0.402 0.000 1.187 316 D HN 0.637 nan 8.370 nan 0.000 0.443 317 G N 2.234 111.054 108.800 0.033 0.000 2.485 317 G HA2 -0.232 3.743 3.960 0.023 0.000 0.221 317 G HA3 -0.232 3.743 3.960 0.023 0.000 0.221 317 G C 1.284 176.135 174.900 -0.082 0.000 1.115 317 G CA 0.885 45.845 45.100 -0.233 0.000 0.751 317 G HN 0.596 nan 8.290 nan 0.000 0.567 318 G N 0.418 109.257 108.800 0.066 0.000 2.559 318 G HA2 -0.073 3.901 3.960 0.023 0.000 0.216 318 G HA3 -0.073 3.901 3.960 0.023 0.000 0.216 318 G C 1.822 176.605 174.900 -0.196 0.000 1.126 318 G CA 1.658 46.811 45.100 0.088 0.000 0.778 318 G HN 0.553 nan 8.290 nan 0.000 0.543 319 T N -0.982 113.281 114.554 -0.485 0.000 3.051 319 T HA -0.076 4.288 4.350 0.023 0.000 0.269 319 T C 1.987 176.100 174.700 -0.979 0.000 1.127 319 T CA 0.914 62.466 62.100 -0.913 0.000 1.107 319 T CB -0.203 68.215 68.868 -0.749 0.000 0.898 319 T HN 0.145 nan 8.240 nan 0.000 0.517 320 N N 2.286 120.715 118.700 -0.450 0.000 2.364 320 N HA -0.071 4.683 4.740 0.023 0.000 0.183 320 N C 2.124 177.479 175.510 -0.258 0.000 1.022 320 N CA 1.411 54.272 53.050 -0.315 0.000 0.883 320 N CB -0.443 37.969 38.487 -0.125 0.000 0.965 320 N HN 0.749 nan 8.380 nan 0.000 0.438 321 S N 0.326 115.934 115.700 -0.154 0.000 2.447 321 S HA -0.098 4.386 4.470 0.023 0.000 0.233 321 S C 0.898 175.538 174.600 0.066 0.000 1.006 321 S CA 0.427 58.627 58.200 -0.001 0.000 0.957 321 S CB -0.637 62.621 63.200 0.097 0.000 0.773 321 S HN 0.407 nan 8.310 nan 0.000 0.507 322 F N -0.544 119.304 119.950 -0.170 0.000 2.831 322 F HA 0.621 5.159 4.527 0.018 0.000 0.355 322 F C 0.897 176.574 175.800 -0.204 0.000 1.341 322 F CA -1.417 56.492 58.000 -0.152 0.000 1.201 322 F CB -0.460 38.479 39.000 -0.102 0.000 1.058 322 F HN -0.068 nan 8.300 nan 0.000 0.514 323 M N 0.870 120.270 119.600 -0.333 0.000 2.374 323 M HA -0.112 4.382 4.480 0.023 0.000 0.264 323 M C 0.905 177.123 176.300 -0.136 0.000 1.067 323 M CA 1.692 56.800 55.300 -0.321 0.000 1.103 323 M CB -0.557 31.899 32.600 -0.240 0.000 1.402 323 M HN 0.675 nan 8.290 nan 0.000 0.444 324 N N 0.078 118.741 118.700 -0.061 0.000 2.279 324 N HA 0.373 5.127 4.740 0.023 0.000 0.226 324 N C 0.341 175.880 175.510 0.049 0.000 1.126 324 N CA 0.025 53.070 53.050 -0.008 0.000 0.846 324 N CB 0.520 39.000 38.487 -0.012 0.000 1.050 324 N HN 0.225 nan 8.380 nan 0.000 0.502 325 G N -1.234 107.626 108.800 0.101 0.000 2.746 325 G HA2 0.254 4.228 3.960 0.023 0.000 0.685 325 G HA3 0.254 4.228 3.960 0.023 0.000 0.685 325 G C -0.356 174.660 174.900 0.194 0.000 1.350 325 G CA -0.707 44.510 45.100 0.194 0.000 0.837 325 G HN 0.637 nan 8.290 nan 0.000 0.564 326 G N -1.137 107.749 108.800 0.144 0.000 2.766 326 G HA2 0.813 4.787 3.960 0.023 0.000 0.288 326 G HA3 0.813 4.787 3.960 0.023 0.000 0.288 326 G C -1.636 173.219 174.900 -0.075 0.000 1.408 326 G CA 0.011 45.102 45.100 -0.015 0.000 0.852 326 G HN 0.575 nan 8.290 nan 0.000 0.487 327 P HA -0.087 nan 4.420 nan 0.000 0.216 327 P C 0.813 177.926 177.300 -0.312 0.000 1.150 327 P CA 1.329 64.237 63.100 -0.319 0.000 0.837 327 P CB 0.066 31.464 31.700 -0.502 0.000 0.786 328 Y N -0.409 119.831 120.300 -0.099 0.000 2.269 328 Y HA -0.056 4.509 4.550 0.024 0.000 0.294 328 Y C 2.698 178.565 175.900 -0.055 0.000 1.120 328 Y CA 1.313 59.349 58.100 -0.107 0.000 1.159 328 Y CB -1.380 36.984 38.460 -0.160 0.000 1.024 328 Y HN 0.004 nan 8.280 nan 0.000 0.532 329 S N -0.282 115.506 115.700 0.147 0.000 2.442 329 S HA -0.229 4.255 4.470 0.023 0.000 0.236 329 S C 1.880 176.641 174.600 0.269 0.000 1.007 329 S CA 0.838 59.199 58.200 0.269 0.000 0.965 329 S CB -1.088 62.258 63.200 0.244 0.000 0.773 329 S HN 0.420 nan 8.310 nan 0.000 0.504 330 F N 1.617 121.585 119.950 0.031 0.000 2.234 330 F HA 0.151 4.680 4.527 0.003 0.000 0.299 330 F C 1.687 177.472 175.800 -0.026 0.000 1.087 330 F CA 0.615 58.617 58.000 0.004 0.000 1.340 330 F CB -0.226 38.747 39.000 -0.045 0.000 1.031 330 F HN 0.159 nan 8.300 nan 0.000 0.500 331 L N -0.426 120.745 121.223 -0.087 0.000 2.093 331 L HA -0.200 4.154 4.340 0.023 0.000 0.208 331 L C 2.161 178.863 176.870 -0.281 0.000 1.085 331 L CA 1.589 56.301 54.840 -0.212 0.000 0.755 331 L CB -1.785 40.141 42.059 -0.220 0.000 0.904 331 L HN 0.152 nan 8.230 nan 0.000 0.435 332 Y N 0.212 120.471 120.300 -0.067 0.000 2.040 332 Y HA -0.257 4.304 4.550 0.018 0.000 0.275 332 Y C 1.931 177.755 175.900 -0.127 0.000 1.171 332 Y CA 1.753 59.811 58.100 -0.070 0.000 1.123 332 Y CB -0.428 38.009 38.460 -0.039 0.000 0.963 332 Y HN 0.302 nan 8.280 nan 0.000 0.493 333 N N -2.442 116.233 118.700 -0.041 0.000 2.217 333 N HA 0.158 4.912 4.740 0.023 0.000 0.239 333 N C 0.724 176.068 175.510 -0.278 0.000 1.330 333 N CA 0.745 53.724 53.050 -0.118 0.000 0.838 333 N CB 1.252 39.713 38.487 -0.043 0.000 1.287 333 N HN 0.356 nan 8.380 nan 0.000 0.498 334 G N 1.335 109.757 108.800 -0.630 0.000 2.225 334 G HA2 -0.251 3.723 3.960 0.023 0.000 0.267 334 G HA3 -0.251 3.723 3.960 0.023 0.000 0.267 334 G C -0.175 174.433 174.900 -0.486 0.000 1.024 334 G CA 0.488 44.911 45.100 -1.128 0.000 0.784 334 G HN 0.221 nan 8.290 nan 0.000 0.507 335 E N -0.238 119.821 120.200 -0.234 0.000 2.235 335 E HA 0.409 4.774 4.350 0.023 0.000 0.265 335 E C -2.284 174.418 176.600 0.170 0.000 0.940 335 E CA -2.175 54.240 56.400 0.025 0.000 0.819 335 E CB 1.664 31.366 29.700 0.005 0.000 1.206 335 E HN 0.072 nan 8.360 nan 0.000 0.409 336 P HA 0.096 nan 4.420 nan 0.000 0.231 336 P C -0.256 177.110 177.300 0.110 0.000 1.756 336 P CA -0.244 62.943 63.100 0.144 0.000 0.990 336 P CB -0.417 31.340 31.700 0.095 0.000 1.973 337 L N 1.925 123.229 121.223 0.135 0.000 2.278 337 L HA 0.271 4.625 4.340 0.023 0.000 0.287 337 L C 0.558 177.513 176.870 0.142 0.000 1.072 337 L CA 0.019 54.923 54.840 0.106 0.000 0.819 337 L CB 0.629 42.749 42.059 0.102 0.000 1.176 337 L HN 0.137 nan 8.230 nan 0.000 0.435 338 S N 4.249 119.979 115.700 0.050 0.000 2.693 338 S HA 0.287 4.771 4.470 0.023 0.000 0.276 338 S C 1.017 175.602 174.600 -0.025 0.000 1.192 338 S CA -0.510 57.656 58.200 -0.057 0.000 0.994 338 S CB 1.104 64.184 63.200 -0.200 0.000 1.012 338 S HN 0.774 nan 8.310 nan 0.000 0.550 339 M N 2.167 121.683 119.600 -0.139 0.000 2.117 339 M HA 0.109 4.603 4.480 0.023 0.000 0.262 339 M C 1.992 178.341 176.300 0.082 0.000 1.065 339 M CA 2.287 57.603 55.300 0.027 0.000 1.114 339 M CB -1.578 31.043 32.600 0.035 0.000 1.361 339 M HN 0.949 nan 8.290 nan 0.000 0.408 340 G N -0.716 108.245 108.800 0.268 0.000 2.469 340 G HA2 -0.336 3.638 3.960 0.023 0.000 0.219 340 G HA3 -0.336 3.638 3.960 0.023 0.000 0.219 340 G C 1.471 176.354 174.900 -0.030 0.000 1.150 340 G CA 1.187 46.352 45.100 0.109 0.000 0.763 340 G HN 0.642 nan 8.290 nan 0.000 0.561 341 Q N -0.375 119.415 119.800 -0.016 0.000 2.172 341 Q HA -0.047 4.307 4.340 0.023 0.000 0.200 341 Q C 2.588 178.518 176.000 -0.117 0.000 0.964 341 Q CA 0.989 56.761 55.803 -0.051 0.000 0.855 341 Q CB -0.037 28.689 28.738 -0.021 0.000 0.918 341 Q HN 0.341 nan 8.270 nan 0.000 0.444 342 R N 0.551 120.948 120.500 -0.171 0.000 2.115 342 R HA -0.043 4.311 4.340 0.023 0.000 0.230 342 R C 1.768 177.777 176.300 -0.484 0.000 1.111 342 R CA 1.365 57.239 56.100 -0.377 0.000 0.976 342 R CB -0.417 29.591 30.300 -0.487 0.000 0.870 342 R HN 0.381 nan 8.270 nan 0.000 0.445 343 I N 0.045 120.441 120.570 -0.290 0.000 2.163 343 I HA -0.194 3.990 4.170 0.023 0.000 0.240 343 I C 2.291 178.168 176.117 -0.400 0.000 1.081 343 I CA 1.363 62.482 61.300 -0.302 0.000 1.353 343 I CB -0.483 37.319 38.000 -0.329 0.000 1.054 343 I HN 0.258 nan 8.210 nan 0.000 0.407 344 A N 0.772 123.406 122.820 -0.310 0.000 1.948 344 A HA -0.284 4.050 4.320 0.023 0.000 0.220 344 A C 2.409 179.979 177.584 -0.024 0.000 1.177 344 A CA 2.118 54.004 52.037 -0.252 0.000 0.636 344 A CB -0.760 18.151 19.000 -0.149 0.000 0.815 344 A HN 0.416 nan 8.150 nan 0.000 0.449 345 R N -0.526 119.947 120.500 -0.045 0.000 2.092 345 R HA -0.166 4.188 4.340 0.023 0.000 0.231 345 R C 2.026 178.344 176.300 0.032 0.000 1.119 345 R CA 1.777 57.879 56.100 0.004 0.000 0.970 345 R CB -0.219 30.037 30.300 -0.074 0.000 0.864 345 R HN 0.504 nan 8.270 nan 0.000 0.440 346 E N 0.583 120.792 120.200 0.016 0.000 2.072 346 E HA -0.103 4.261 4.350 0.023 0.000 0.191 346 E C 1.793 178.502 176.600 0.183 0.000 0.985 346 E CA 1.348 57.842 56.400 0.156 0.000 0.801 346 E CB -0.095 29.852 29.700 0.413 0.000 0.750 346 E HN 0.425 nan 8.360 nan 0.000 0.452 347 I N 0.513 121.147 120.570 0.107 0.000 2.208 347 I HA -0.289 3.895 4.170 0.023 0.000 0.245 347 I C 2.499 178.776 176.117 0.267 0.000 1.097 347 I CA 1.259 62.640 61.300 0.135 0.000 1.363 347 I CB -0.267 37.672 38.000 -0.100 0.000 1.051 347 I HN 0.112 nan 8.210 nan 0.000 0.413 348 K N 0.661 121.254 120.400 0.322 0.000 1.984 348 K HA -0.187 4.147 4.320 0.023 0.000 0.209 348 K C 2.292 178.977 176.600 0.142 0.000 1.046 348 K CA 1.415 57.866 56.287 0.273 0.000 0.934 348 K CB 0.029 32.648 32.500 0.199 0.000 0.717 348 K HN 0.055 nan 8.250 nan 0.000 0.438 349 M N 0.595 120.260 119.600 0.109 0.000 2.149 349 M HA -0.125 4.369 4.480 0.023 0.000 0.261 349 M C 2.325 178.677 176.300 0.086 0.000 1.064 349 M CA 1.633 56.979 55.300 0.076 0.000 1.102 349 M CB -1.186 31.449 32.600 0.058 0.000 1.369 349 M HN 0.303 nan 8.290 nan 0.000 0.408 350 A N -0.030 122.858 122.820 0.113 0.000 1.898 350 A HA -0.075 4.259 4.320 0.023 0.000 0.216 350 A C 2.322 179.974 177.584 0.114 0.000 1.181 350 A CA 1.054 53.153 52.037 0.103 0.000 0.620 350 A CB -0.826 18.239 19.000 0.109 0.000 0.819 350 A HN 0.457 nan 8.150 nan 0.000 0.442 351 L N -0.722 120.592 121.223 0.151 0.000 2.083 351 L HA -0.256 4.098 4.340 0.023 0.000 0.209 351 L C 2.800 179.739 176.870 0.114 0.000 1.083 351 L CA 1.531 56.473 54.840 0.170 0.000 0.752 351 L CB -0.448 41.738 42.059 0.212 0.000 0.899 351 L HN 0.491 nan 8.230 nan 0.000 0.433 352 Q N -0.533 119.317 119.800 0.084 0.000 2.245 352 Q HA -0.053 4.301 4.340 0.023 0.000 0.201 352 Q C 1.842 177.871 176.000 0.048 0.000 0.955 352 Q CA 0.871 56.705 55.803 0.052 0.000 0.870 352 Q CB 0.187 28.945 28.738 0.034 0.000 0.945 352 Q HN 0.531 nan 8.270 nan 0.000 0.461 353 L N -0.249 121.007 121.223 0.055 0.000 2.640 353 L HA 0.152 4.506 4.340 0.023 0.000 0.230 353 L C -0.413 176.487 176.870 0.050 0.000 1.123 353 L CA -0.230 54.637 54.840 0.045 0.000 0.900 353 L CB 0.335 42.418 42.059 0.040 0.000 1.146 353 L HN 0.090 nan 8.230 nan 0.000 0.484 354 D N 1.047 121.487 120.400 0.067 0.000 2.746 354 D HA -0.221 4.433 4.640 0.023 0.000 0.241 354 D C 0.319 176.656 176.300 0.063 0.000 1.140 354 D CA 0.875 54.921 54.000 0.076 0.000 0.707 354 D CB -0.401 40.435 40.800 0.061 0.000 1.034 354 D HN 0.257 nan 8.370 nan 0.000 0.423 355 M N 0.354 119.991 119.600 0.062 0.000 3.262 355 M HA 0.199 4.693 4.480 0.023 0.000 0.450 355 M C 0.983 177.296 176.300 0.022 0.000 1.524 355 M CA -0.553 54.770 55.300 0.038 0.000 0.770 355 M CB 0.553 33.173 32.600 0.034 0.000 1.459 355 M HN 0.107 nan 8.290 nan 0.000 0.517 356 I N 2.180 122.762 120.570 0.021 0.000 2.700 356 I HA -0.240 3.944 4.170 0.023 0.000 0.261 356 I C 2.116 178.160 176.117 -0.121 0.000 1.219 356 I CA 1.776 63.035 61.300 -0.067 0.000 1.463 356 I CB -0.020 37.884 38.000 -0.159 0.000 1.092 356 I HN 0.405 nan 8.210 nan 0.000 0.452 357 D N -0.171 120.190 120.400 -0.064 0.000 2.348 357 D HA -0.186 4.469 4.640 0.023 0.000 0.216 357 D C 1.534 177.793 176.300 -0.068 0.000 0.970 357 D CA 0.663 54.623 54.000 -0.068 0.000 0.889 357 D CB -0.271 40.512 40.800 -0.029 0.000 0.912 357 D HN 0.355 nan 8.370 nan 0.000 0.524 358 K N 0.200 120.568 120.400 -0.053 0.000 2.426 358 K HA 0.160 4.494 4.320 0.023 0.000 0.193 358 K C 1.802 178.347 176.600 -0.092 0.000 1.028 358 K CA 0.398 56.655 56.287 -0.050 0.000 1.047 358 K CB 0.437 32.926 32.500 -0.018 0.000 0.821 358 K HN 0.365 nan 8.250 nan 0.000 0.513 359 I N -2.573 117.925 120.570 -0.121 0.000 4.655 359 I HA 0.250 4.434 4.170 0.023 0.000 0.333 359 I C 0.225 176.174 176.117 -0.281 0.000 1.312 359 I CA -0.699 60.475 61.300 -0.210 0.000 1.270 359 I CB 0.489 38.470 38.000 -0.031 0.000 1.318 359 I HN -0.154 nan 8.210 nan 0.000 0.456 360 I N 0.125 120.572 120.570 -0.206 0.000 2.910 360 I HA 0.939 5.123 4.170 0.023 0.000 0.310 360 I C -0.162 175.860 176.117 -0.158 0.000 1.043 360 I CA -0.545 60.639 61.300 -0.194 0.000 1.053 360 I CB 2.088 39.942 38.000 -0.243 0.000 1.242 360 I HN 0.194 nan 8.210 nan 0.000 0.452 361 S N 0.000 115.631 115.700 -0.115 0.000 2.498 361 S HA 0.000 4.484 4.470 0.023 0.000 0.327 361 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 361 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517