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 2r7l_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 GTVIVKFXXX XXXRGYFIAS 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 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 I N 2.384 122.970 120.570 0.027 0.000 3.114 2 I HA -0.151 4.032 4.170 0.023 0.000 0.320 2 I C 0.655 176.780 176.117 0.014 0.000 1.230 2 I CA 0.562 61.877 61.300 0.025 0.000 1.440 2 I CB 0.246 38.272 38.000 0.042 0.000 1.334 2 I HN 0.249 nan 8.210 nan 0.000 0.532 3 S N 5.425 121.129 115.700 0.006 0.000 2.652 3 S HA 0.148 4.632 4.470 0.023 0.000 0.270 3 S C 1.098 175.692 174.600 -0.009 0.000 1.243 3 S CA -0.648 57.551 58.200 -0.002 0.000 0.999 3 S CB 1.422 64.620 63.200 -0.003 0.000 0.973 3 S HN 0.704 nan 8.310 nan 0.000 0.544 4 K N 0.940 121.329 120.400 -0.017 0.000 2.155 4 K HA -0.070 4.264 4.320 0.023 0.000 0.203 4 K C 0.809 177.395 176.600 -0.023 0.000 1.052 4 K CA 1.429 57.699 56.287 -0.027 0.000 0.948 4 K CB -0.107 32.371 32.500 -0.035 0.000 0.728 4 K HN 0.575 nan 8.250 nan 0.000 0.448 5 D N 0.988 121.380 120.400 -0.015 0.000 2.149 5 D HA -0.131 4.523 4.640 0.023 0.000 0.201 5 D C 1.529 177.824 176.300 -0.009 0.000 0.972 5 D CA 1.024 55.018 54.000 -0.010 0.000 0.835 5 D CB -0.004 40.792 40.800 -0.007 0.000 0.966 5 D HN 0.347 nan 8.370 nan 0.000 0.476 6 E N 0.129 120.323 120.200 -0.009 0.000 2.160 6 E HA -0.147 4.217 4.350 0.023 0.000 0.195 6 E C 1.934 178.524 176.600 -0.017 0.000 0.991 6 E CA 0.498 56.893 56.400 -0.009 0.000 0.810 6 E CB 0.193 29.890 29.700 -0.005 0.000 0.742 6 E HN 0.237 nan 8.360 nan 0.000 0.466 7 I N 0.558 121.116 120.570 -0.021 0.000 2.339 7 I HA -0.146 4.038 4.170 0.023 0.000 0.245 7 I C 2.300 178.398 176.117 -0.031 0.000 1.096 7 I CA 0.845 62.124 61.300 -0.035 0.000 1.408 7 I CB -0.772 37.205 38.000 -0.039 0.000 1.092 7 I HN 0.161 nan 8.210 nan 0.000 0.423 8 L N 0.436 121.649 121.223 -0.016 0.000 2.079 8 L HA -0.210 4.144 4.340 0.023 0.000 0.210 8 L C 2.189 179.086 176.870 0.044 0.000 1.081 8 L CA 1.464 56.318 54.840 0.025 0.000 0.752 8 L CB -0.490 41.577 42.059 0.014 0.000 0.896 8 L HN 0.310 nan 8.230 nan 0.000 0.433 9 E N -0.394 119.811 120.200 0.008 0.000 2.427 9 E HA -0.086 4.278 4.350 0.023 0.000 0.196 9 E C 2.082 178.666 176.600 -0.025 0.000 1.028 9 E CA 0.289 56.687 56.400 -0.002 0.000 0.864 9 E CB 0.303 30.001 29.700 -0.003 0.000 0.813 9 E HN 0.430 nan 8.360 nan 0.000 0.514 10 I N 0.106 120.647 120.570 -0.048 0.000 2.480 10 I HA -0.155 4.029 4.170 0.023 0.000 0.251 10 I C 2.061 178.020 176.117 -0.264 0.000 1.124 10 I CA 0.962 62.202 61.300 -0.100 0.000 1.444 10 I CB -0.572 37.367 38.000 -0.101 0.000 1.098 10 I HN 0.113 nan 8.210 nan 0.000 0.428 11 F N 2.118 121.798 119.950 -0.451 0.000 2.325 11 F HA -0.149 4.391 4.527 0.022 0.000 0.299 11 F C 2.018 177.670 175.800 -0.248 0.000 1.090 11 F CA 1.172 58.791 58.000 -0.635 0.000 1.392 11 F CB -0.001 38.764 39.000 -0.392 0.000 1.053 11 F HN 0.033 nan 8.300 nan 0.000 0.521 12 D N 0.557 120.885 120.400 -0.120 0.000 2.310 12 D HA -0.115 4.539 4.640 0.023 0.000 0.212 12 D C 1.506 177.741 176.300 -0.108 0.000 0.965 12 D CA 1.040 54.978 54.000 -0.103 0.000 0.879 12 D CB -0.108 40.684 40.800 -0.013 0.000 0.921 12 D HN 0.397 nan 8.370 nan 0.000 0.510 13 K N -0.442 119.911 120.400 -0.078 0.000 2.387 13 K HA 0.029 4.362 4.320 0.023 0.000 0.198 13 K C -0.056 176.597 176.600 0.088 0.000 1.022 13 K CA -0.309 55.980 56.287 0.002 0.000 1.128 13 K CB 0.563 33.081 32.500 0.029 0.000 0.853 13 K HN 0.028 nan 8.250 nan 0.000 0.523 14 Y N 1.786 121.944 120.300 -0.237 0.000 2.336 14 Y HA 0.040 4.604 4.550 0.023 0.000 0.331 14 Y C 0.854 176.617 175.900 -0.229 0.000 1.211 14 Y CA -1.676 56.269 58.100 -0.258 0.000 1.346 14 Y CB 0.286 38.471 38.460 -0.457 0.000 1.271 14 Y HN -0.018 nan 8.280 nan 0.000 0.538 15 N N 3.673 122.333 118.700 -0.067 0.000 2.406 15 N HA -0.060 4.694 4.740 0.023 0.000 0.269 15 N C 0.513 175.983 175.510 -0.068 0.000 1.210 15 N CA 0.182 53.188 53.050 -0.073 0.000 0.966 15 N CB 0.361 38.800 38.487 -0.079 0.000 1.293 15 N HN 0.432 nan 8.380 nan 0.000 0.491 16 K N 1.694 122.052 120.400 -0.070 0.000 2.585 16 K HA -0.066 4.267 4.320 0.023 0.000 0.194 16 K C -0.039 176.564 176.600 0.006 0.000 1.037 16 K CA 0.613 56.876 56.287 -0.040 0.000 0.964 16 K CB 0.403 32.880 32.500 -0.039 0.000 0.787 16 K HN 0.551 nan 8.250 nan 0.000 0.488 17 D N 0.615 121.007 120.400 -0.013 0.000 2.379 17 D HA 0.003 4.657 4.640 0.023 0.000 0.208 17 D C 0.175 176.465 176.300 -0.016 0.000 1.065 17 D CA 0.340 54.332 54.000 -0.014 0.000 0.848 17 D CB 0.537 41.324 40.800 -0.022 0.000 0.949 17 D HN 0.330 nan 8.370 nan 0.000 0.509 18 E N 0.679 120.872 120.200 -0.013 0.000 3.306 18 E HA 0.140 4.503 4.350 0.023 0.000 0.197 18 E C -0.135 176.473 176.600 0.013 0.000 0.980 18 E CA -0.348 56.043 56.400 -0.015 0.000 1.259 18 E CB 1.284 30.958 29.700 -0.044 0.000 1.112 18 E HN -0.006 nan 8.360 nan 0.000 0.458 19 I N 3.030 123.655 120.570 0.093 0.000 2.587 19 I HA -0.006 4.178 4.170 0.023 0.000 0.284 19 I C 1.176 177.453 176.117 0.267 0.000 1.134 19 I CA 0.710 62.132 61.300 0.204 0.000 1.410 19 I CB -0.187 38.034 38.000 0.369 0.000 1.392 19 I HN 0.106 nan 8.210 nan 0.000 0.545 20 T N 5.061 119.711 114.554 0.160 0.000 2.948 20 T HA 0.760 5.124 4.350 0.023 0.000 0.285 20 T C -0.146 174.574 174.700 0.033 0.000 1.019 20 T CA -0.799 61.383 62.100 0.137 0.000 1.013 20 T CB 2.097 70.984 68.868 0.031 0.000 1.117 20 T HN 0.301 nan 8.240 nan 0.000 0.533 21 I N 1.349 121.875 120.570 -0.072 0.000 2.406 21 I HA 0.619 4.803 4.170 0.023 0.000 0.290 21 I C 0.112 176.146 176.117 -0.138 0.000 0.999 21 I CA -0.975 60.208 61.300 -0.195 0.000 1.124 21 I CB 1.513 39.273 38.000 -0.401 0.000 1.289 21 I HN 0.973 nan 8.210 nan 0.000 0.441 22 A N 4.344 127.087 122.820 -0.128 0.000 2.384 22 A HA 0.942 5.276 4.320 0.023 0.000 0.312 22 A C -0.487 176.980 177.584 -0.194 0.000 1.113 22 A CA -0.508 51.448 52.037 -0.135 0.000 0.779 22 A CB 2.173 21.119 19.000 -0.090 0.000 1.307 22 A HN 0.588 nan 8.150 nan 0.000 0.436 23 T N -0.326 114.099 114.554 -0.215 0.000 2.733 23 T HA 0.441 4.804 4.350 0.023 0.000 0.312 23 T C -1.793 172.758 174.700 -0.248 0.000 1.590 23 T CA -0.404 61.521 62.100 -0.292 0.000 1.005 23 T CB 0.855 69.612 68.868 -0.184 0.000 1.528 23 T HN 1.317 nan 8.240 nan 0.000 0.496 24 L N 2.303 123.373 121.223 -0.255 0.000 2.371 24 L HA 0.743 5.097 4.340 0.023 0.000 0.272 24 L C 0.971 177.738 176.870 -0.171 0.000 1.124 24 L CA 0.278 54.981 54.840 -0.229 0.000 0.816 24 L CB 0.655 42.599 42.059 -0.192 0.000 1.129 24 L HN 0.766 nan 8.230 nan 0.000 0.448 25 G N 3.191 111.723 108.800 -0.445 0.000 2.852 25 G HA2 0.410 4.384 3.960 0.023 0.000 0.280 25 G HA3 0.410 4.384 3.960 0.023 0.000 0.280 25 G C -0.038 174.709 174.900 -0.255 0.000 0.731 25 G CA 0.576 45.258 45.100 -0.695 0.000 2.037 25 G HN 0.808 nan 8.290 nan 0.000 0.560 26 S N 0.245 115.945 115.700 0.001 0.000 2.663 26 S HA 0.424 4.908 4.470 0.023 0.000 0.264 26 S C 0.312 174.881 174.600 -0.052 0.000 1.112 26 S CA 0.363 58.659 58.200 0.160 0.000 0.823 26 S CB 0.249 63.605 63.200 0.260 0.000 1.111 26 S HN 0.884 nan 8.310 nan 0.000 0.476 27 H N -0.005 118.994 119.070 -0.117 0.000 4.080 27 H HA -0.245 4.325 4.556 0.023 0.000 0.083 27 H C 0.560 175.757 175.328 -0.219 0.000 0.599 27 H CA 3.331 59.239 56.048 -0.234 0.000 1.322 27 H CB -1.769 27.669 29.762 -0.541 0.000 1.340 27 H HN 1.091 nan 8.280 nan 0.000 0.865 28 T N -0.842 113.529 114.554 -0.305 0.000 3.332 28 T HA 0.260 4.623 4.350 0.023 0.000 0.304 28 T C 1.445 175.894 174.700 -0.418 0.000 0.971 28 T CA 0.724 62.630 62.100 -0.323 0.000 0.954 28 T CB 0.080 68.827 68.868 -0.201 0.000 1.175 28 T HN 0.551 nan 8.240 nan 0.000 0.519 29 S N 1.854 117.434 115.700 -0.201 0.000 2.399 29 S HA -0.032 4.451 4.470 0.023 0.000 0.231 29 S C 1.891 176.449 174.600 -0.069 0.000 1.022 29 S CA 0.451 58.599 58.200 -0.087 0.000 0.983 29 S CB -0.873 62.330 63.200 0.004 0.000 0.803 29 S HN 0.493 nan 8.310 nan 0.000 0.480 30 L N 1.575 122.791 121.223 -0.011 0.000 2.043 30 L HA -0.211 4.143 4.340 0.023 0.000 0.212 30 L C 2.847 179.667 176.870 -0.083 0.000 1.075 30 L CA 2.217 57.044 54.840 -0.022 0.000 0.752 30 L CB -0.784 41.199 42.059 -0.127 0.000 0.891 30 L HN 0.698 nan 8.230 nan 0.000 0.432 31 H N -2.587 116.419 119.070 -0.106 0.000 2.562 31 H HA 0.099 4.668 4.556 0.023 0.000 0.267 31 H C 2.014 177.283 175.328 -0.099 0.000 0.959 31 H CA 0.255 56.226 56.048 -0.129 0.000 1.204 31 H CB -0.294 29.351 29.762 -0.196 0.000 1.430 31 H HN 0.188 nan 8.280 nan 0.000 0.545 32 I N 0.655 121.010 120.570 -0.358 0.000 2.226 32 I HA -0.223 3.961 4.170 0.023 0.000 0.245 32 I C 1.935 177.978 176.117 -0.123 0.000 1.100 32 I CA 1.255 62.434 61.300 -0.201 0.000 1.374 32 I CB -0.101 37.782 38.000 -0.195 0.000 1.057 32 I HN 0.277 nan 8.210 nan 0.000 0.413 33 L N -0.037 121.131 121.223 -0.092 0.000 2.068 33 L HA -0.151 4.203 4.340 0.023 0.000 0.204 33 L C 2.571 179.428 176.870 -0.021 0.000 1.076 33 L CA 0.865 55.673 54.840 -0.053 0.000 0.753 33 L CB -0.571 41.478 42.059 -0.017 0.000 0.910 33 L HN 0.098 nan 8.230 nan 0.000 0.439 34 K N 1.038 121.433 120.400 -0.008 0.000 2.044 34 K HA -0.147 4.187 4.320 0.023 0.000 0.210 34 K C 1.951 178.557 176.600 0.010 0.000 1.049 34 K CA 1.812 58.102 56.287 0.006 0.000 0.927 34 K CB -0.970 31.526 32.500 -0.006 0.000 0.713 34 K HN 0.228 nan 8.250 nan 0.000 0.443 35 G N -0.243 108.559 108.800 0.003 0.000 2.442 35 G HA2 -0.256 3.718 3.960 0.023 0.000 0.219 35 G HA3 -0.256 3.718 3.960 0.023 0.000 0.219 35 G C 1.619 176.528 174.900 0.016 0.000 1.141 35 G CA 1.216 46.318 45.100 0.002 0.000 0.763 35 G HN 0.476 nan 8.290 nan 0.000 0.554 36 A N 0.836 123.652 122.820 -0.006 0.000 1.877 36 A HA -0.000 4.334 4.320 0.023 0.000 0.216 36 A C 2.389 180.079 177.584 0.177 0.000 1.186 36 A CA 1.915 53.980 52.037 0.046 0.000 0.620 36 A CB -0.331 18.619 19.000 -0.082 0.000 0.822 36 A HN 0.231 nan 8.150 nan 0.000 0.443 37 K N -0.192 120.262 120.400 0.091 0.000 2.032 37 K HA -0.101 4.233 4.320 0.023 0.000 0.209 37 K C 1.881 178.522 176.600 0.068 0.000 1.048 37 K CA 1.312 57.646 56.287 0.079 0.000 0.927 37 K CB -0.690 31.837 32.500 0.045 0.000 0.712 37 K HN 0.540 nan 8.250 nan 0.000 0.441 38 L N 1.189 122.446 121.223 0.057 0.000 2.265 38 L HA -0.141 4.213 4.340 0.023 0.000 0.215 38 L C 1.884 178.780 176.870 0.043 0.000 1.117 38 L CA 0.944 55.807 54.840 0.039 0.000 0.782 38 L CB -0.154 41.922 42.059 0.028 0.000 0.914 38 L HN 0.121 nan 8.230 nan 0.000 0.441 39 E N -0.445 119.810 120.200 0.091 0.000 2.479 39 E HA 0.085 4.449 4.350 0.023 0.000 0.193 39 E C 1.447 178.032 176.600 -0.025 0.000 1.049 39 E CA 0.749 57.202 56.400 0.089 0.000 0.870 39 E CB 0.767 30.600 29.700 0.223 0.000 0.944 39 E HN 0.464 nan 8.360 nan 0.000 0.492 40 G N 0.935 109.724 108.800 -0.018 0.000 2.184 40 G HA2 -0.231 3.743 3.960 0.023 0.000 0.206 40 G HA3 -0.231 3.743 3.960 0.023 0.000 0.206 40 G C 0.046 174.836 174.900 -0.183 0.000 0.995 40 G CA -0.400 44.621 45.100 -0.131 0.000 0.651 40 G HN 0.155 nan 8.290 nan 0.000 0.511 41 F N 1.726 121.663 119.950 -0.021 0.000 2.382 41 F HA 0.653 5.192 4.527 0.021 0.000 0.331 41 F C 1.166 176.948 175.800 -0.030 0.000 1.121 41 F CA 0.229 58.215 58.000 -0.023 0.000 1.183 41 F CB 1.561 40.545 39.000 -0.028 0.000 1.207 41 F HN 0.041 nan 8.300 nan 0.000 0.555 42 S N 0.610 116.406 115.700 0.160 0.000 2.562 42 S HA 0.514 4.998 4.470 0.023 0.000 0.275 42 S C -0.336 174.300 174.600 0.061 0.000 1.281 42 S CA -0.657 57.586 58.200 0.072 0.000 1.045 42 S CB 0.306 63.523 63.200 0.028 0.000 0.962 42 S HN 0.722 nan 8.310 nan 0.000 0.503 43 T N 0.885 115.433 114.554 -0.010 0.000 2.856 43 T HA 0.711 5.074 4.350 0.023 0.000 0.283 43 T C -0.795 173.832 174.700 -0.121 0.000 1.008 43 T CA -0.772 61.292 62.100 -0.060 0.000 0.997 43 T CB 1.284 70.110 68.868 -0.070 0.000 0.992 43 T HN 0.334 nan 8.240 nan 0.000 0.454 44 V N 1.688 121.525 119.914 -0.128 0.000 2.448 44 V HA 0.564 4.698 4.120 0.023 0.000 0.295 44 V C -0.127 175.861 176.094 -0.178 0.000 1.025 44 V CA -0.950 61.258 62.300 -0.153 0.000 0.859 44 V CB 1.375 33.140 31.823 -0.097 0.000 0.988 44 V HN 1.239 nan 8.190 nan 0.000 0.431 45 C N 7.220 126.383 119.300 -0.227 0.000 2.322 45 C HA 0.603 5.077 4.460 0.023 0.000 0.324 45 C C 0.073 174.981 174.990 -0.137 0.000 1.249 45 C CA -0.699 58.194 59.018 -0.208 0.000 1.453 45 C CB -0.732 26.868 27.740 -0.233 0.000 2.145 45 C HN 0.819 nan 8.230 nan 0.000 0.466 46 I N 6.168 126.635 120.570 -0.171 0.000 2.517 46 I HA 0.310 4.494 4.170 0.023 0.000 0.285 46 I C 0.867 176.837 176.117 -0.244 0.000 1.106 46 I CA 0.885 62.089 61.300 -0.159 0.000 1.402 46 I CB 0.832 38.740 38.000 -0.153 0.000 1.399 46 I HN 0.739 nan 8.210 nan 0.000 0.535 47 T N 6.749 121.203 114.554 -0.166 0.000 2.654 47 T HA 0.840 5.204 4.350 0.023 0.000 0.289 47 T C -0.966 173.747 174.700 0.022 0.000 1.062 47 T CA -0.789 61.261 62.100 -0.083 0.000 1.041 47 T CB 1.649 70.361 68.868 -0.260 0.000 1.417 47 T HN 0.630 nan 8.240 nan 0.000 0.510 48 M N -0.012 119.609 119.600 0.035 0.000 2.682 48 M HA 0.608 5.102 4.480 0.023 0.000 0.272 48 M C -1.415 174.967 176.300 0.136 0.000 1.232 48 M CA -1.178 54.181 55.300 0.098 0.000 0.849 48 M CB 1.665 34.250 32.600 -0.025 0.000 1.695 48 M HN 0.293 nan 8.290 nan 0.000 0.481 49 K N 0.827 121.351 120.400 0.208 0.000 2.448 49 K HA 0.376 4.710 4.320 0.023 0.000 0.278 49 K C 0.996 177.623 176.600 0.045 0.000 1.009 49 K CA 1.433 57.805 56.287 0.142 0.000 0.995 49 K CB 0.320 32.867 32.500 0.078 0.000 0.917 49 K HN 0.990 nan 8.250 nan 0.000 0.481 50 G N 2.716 111.543 108.800 0.044 0.000 2.268 50 G HA2 -0.311 3.663 3.960 0.023 0.000 0.240 50 G HA3 -0.311 3.663 3.960 0.023 0.000 0.240 50 G C 0.681 175.600 174.900 0.031 0.000 1.010 50 G CA 0.016 45.126 45.100 0.018 0.000 0.618 50 G HN 0.645 nan 8.290 nan 0.000 0.516 51 R N 0.470 121.001 120.500 0.052 0.000 2.600 51 R HA 0.232 4.586 4.340 0.023 0.000 0.392 51 R C 1.041 177.482 176.300 0.236 0.000 1.032 51 R CA 0.573 56.748 56.100 0.125 0.000 1.139 51 R CB 0.391 30.747 30.300 0.092 0.000 1.400 51 R HN 0.471 nan 8.270 nan 0.000 0.566 52 D N -0.477 120.019 120.400 0.160 0.000 2.392 52 D HA -0.035 4.619 4.640 0.023 0.000 0.206 52 D C 1.531 177.929 176.300 0.163 0.000 1.046 52 D CA 0.113 54.208 54.000 0.158 0.000 0.865 52 D CB -0.086 40.679 40.800 -0.058 0.000 0.969 52 D HN -0.123 nan 8.370 nan 0.000 0.509 53 V N 1.721 121.686 119.914 0.085 0.000 2.282 53 V HA -0.196 3.938 4.120 0.023 0.000 0.249 53 V C -0.419 175.656 176.094 -0.031 0.000 1.057 53 V CA 2.197 64.506 62.300 0.015 0.000 1.032 53 V CB -1.535 30.280 31.823 -0.013 0.000 0.645 53 V HN 0.226 nan 8.190 nan 0.000 0.447 54 P HA -0.128 nan 4.420 nan 0.000 0.217 54 P C 1.244 178.428 177.300 -0.193 0.000 1.150 54 P CA 1.493 64.457 63.100 -0.227 0.000 0.832 54 P CB -0.125 31.332 31.700 -0.405 0.000 0.787 55 Y N -0.272 120.166 120.300 0.231 0.000 2.457 55 Y HA 0.014 4.577 4.550 0.022 0.000 0.292 55 Y C 2.165 178.281 175.900 0.359 0.000 1.125 55 Y CA 0.871 59.156 58.100 0.309 0.000 1.254 55 Y CB -0.697 37.977 38.460 0.356 0.000 1.012 55 Y HN -0.077 nan 8.280 nan 0.000 0.555 56 K N 0.057 120.652 120.400 0.325 0.000 2.067 56 K HA 0.018 4.351 4.320 0.023 0.000 0.203 56 K C 2.013 178.693 176.600 0.133 0.000 1.048 56 K CA 0.739 57.179 56.287 0.255 0.000 0.954 56 K CB -0.049 32.497 32.500 0.077 0.000 0.737 56 K HN 0.224 nan 8.250 nan 0.000 0.444 57 R N -0.171 120.327 120.500 -0.002 0.000 2.153 57 R HA 0.015 4.368 4.340 0.023 0.000 0.218 57 R C 1.664 177.875 176.300 -0.150 0.000 1.072 57 R CA 0.790 56.813 56.100 -0.128 0.000 0.990 57 R CB -0.040 30.096 30.300 -0.274 0.000 0.889 57 R HN 0.112 nan 8.270 nan 0.000 0.452 58 F N 1.220 121.183 119.950 0.021 0.000 2.789 58 F HA 0.116 4.656 4.527 0.022 0.000 0.300 58 F C 0.635 176.465 175.800 0.051 0.000 1.132 58 F CA 0.178 58.187 58.000 0.016 0.000 1.404 58 F CB 0.218 39.204 39.000 -0.024 0.000 1.114 58 F HN -0.198 nan 8.300 nan 0.000 0.584 59 K N -0.174 120.368 120.400 0.236 0.000 3.125 59 K HA -0.160 4.174 4.320 0.023 0.000 0.268 59 K C 0.727 177.419 176.600 0.154 0.000 1.078 59 K CA 0.473 56.868 56.287 0.180 0.000 0.775 59 K CB -2.015 30.563 32.500 0.130 0.000 1.253 59 K HN 0.253 nan 8.250 nan 0.000 0.486 60 V N -1.001 119.020 119.914 0.179 0.000 3.661 60 V HA 0.252 4.385 4.120 0.023 0.000 0.271 60 V C 0.427 176.547 176.094 0.044 0.000 1.315 60 V CA 0.902 63.274 62.300 0.121 0.000 1.072 60 V CB 0.659 32.576 31.823 0.157 0.000 0.830 60 V HN 0.456 nan 8.190 nan 0.000 0.443 61 A N -0.618 122.193 122.820 -0.015 0.000 2.343 61 A HA 0.554 4.888 4.320 0.023 0.000 0.316 61 A C 0.242 177.628 177.584 -0.330 0.000 1.104 61 A CA -0.409 51.476 52.037 -0.253 0.000 0.768 61 A CB 0.986 19.669 19.000 -0.529 0.000 1.213 61 A HN 0.199 nan 8.150 nan 0.000 0.456 62 D N 0.584 120.835 120.400 -0.249 0.000 2.162 62 D HA 0.045 4.699 4.640 0.023 0.000 0.205 62 D C 0.209 176.381 176.300 -0.212 0.000 0.964 62 D CA 1.291 55.194 54.000 -0.162 0.000 0.847 62 D CB 0.405 41.158 40.800 -0.079 0.000 0.988 62 D HN 0.293 nan 8.370 nan 0.000 0.480 63 K N 0.281 120.508 120.400 -0.287 0.000 2.345 63 K HA 0.325 4.658 4.320 0.023 0.000 0.255 63 K C -1.393 174.998 176.600 -0.349 0.000 0.934 63 K CA -0.739 55.427 56.287 -0.203 0.000 0.801 63 K CB 0.970 33.420 32.500 -0.084 0.000 1.137 63 K HN -0.222 nan 8.250 nan 0.000 0.424 64 F N 3.883 123.874 119.950 0.068 0.000 2.420 64 F HA 0.486 5.027 4.527 0.023 0.000 0.342 64 F C 0.712 176.561 175.800 0.082 0.000 1.113 64 F CA -0.691 57.332 58.000 0.039 0.000 1.059 64 F CB 1.035 40.100 39.000 0.109 0.000 1.128 64 F HN 0.195 nan 8.300 nan 0.000 0.475 65 I N 4.671 125.344 120.570 0.171 0.000 2.337 65 I HA 0.195 4.379 4.170 0.023 0.000 0.285 65 I C -0.845 175.354 176.117 0.136 0.000 1.041 65 I CA -0.647 60.750 61.300 0.161 0.000 1.199 65 I CB 0.288 38.338 38.000 0.084 0.000 1.370 65 I HN 0.507 nan 8.210 nan 0.000 0.470 66 Y N 5.493 125.870 120.300 0.127 0.000 2.359 66 Y HA 0.317 4.881 4.550 0.023 0.000 0.330 66 Y C 0.618 176.578 175.900 0.100 0.000 1.143 66 Y CA -0.358 57.807 58.100 0.109 0.000 1.318 66 Y CB 1.078 39.581 38.460 0.071 0.000 1.234 66 Y HN 0.349 nan 8.280 nan 0.000 0.522 67 V N -0.660 119.389 119.914 0.225 0.000 2.960 67 V HA 0.396 4.530 4.120 0.023 0.000 0.315 67 V C 0.183 176.368 176.094 0.151 0.000 1.087 67 V CA -0.939 61.468 62.300 0.179 0.000 0.982 67 V CB 2.061 33.988 31.823 0.174 0.000 1.039 67 V HN 0.679 nan 8.190 nan 0.000 0.437 68 D N 1.143 121.606 120.400 0.105 0.000 2.117 68 D HA -0.002 4.652 4.640 0.023 0.000 0.198 68 D C 0.289 176.601 176.300 0.020 0.000 0.982 68 D CA 1.695 55.733 54.000 0.063 0.000 0.828 68 D CB 0.164 40.995 40.800 0.051 0.000 0.967 68 D HN 0.707 nan 8.370 nan 0.000 0.464 69 N N -1.057 117.661 118.700 0.030 0.000 2.331 69 N HA 0.110 4.864 4.740 0.023 0.000 0.280 69 N C 0.236 175.784 175.510 0.064 0.000 1.155 69 N CA -0.488 52.542 53.050 -0.033 0.000 0.822 69 N CB 1.451 39.937 38.487 -0.002 0.000 1.619 69 N HN -0.085 nan 8.380 nan 0.000 0.476 70 F N 0.179 119.998 119.950 -0.219 0.000 2.449 70 F HA -0.165 4.376 4.527 0.023 0.000 0.299 70 F C 2.445 178.173 175.800 -0.122 0.000 1.092 70 F CA 0.384 58.170 58.000 -0.355 0.000 1.446 70 F CB 0.278 38.607 39.000 -1.117 0.000 1.084 70 F HN 0.434 nan 8.300 nan 0.000 0.567 71 S N -0.050 115.762 115.700 0.187 0.000 2.447 71 S HA -0.158 4.326 4.470 0.023 0.000 0.233 71 S C 1.446 176.120 174.600 0.124 0.000 1.006 71 S CA 1.024 59.336 58.200 0.185 0.000 0.957 71 S CB -0.272 63.025 63.200 0.162 0.000 0.773 71 S HN 0.297 nan 8.310 nan 0.000 0.507 72 D N 1.751 122.223 120.400 0.120 0.000 2.310 72 D HA -0.032 4.621 4.640 0.023 0.000 0.212 72 D C 1.728 178.103 176.300 0.125 0.000 0.965 72 D CA 0.638 54.704 54.000 0.110 0.000 0.879 72 D CB -0.415 40.449 40.800 0.106 0.000 0.921 72 D HN 0.699 nan 8.370 nan 0.000 0.510 73 I N -0.572 120.075 120.570 0.128 0.000 3.010 73 I HA -0.187 3.996 4.170 0.023 0.000 0.271 73 I C 1.665 177.929 176.117 0.245 0.000 1.293 73 I CA 0.954 62.355 61.300 0.168 0.000 1.452 73 I CB -0.295 37.782 38.000 0.128 0.000 1.082 73 I HN -0.083 nan 8.210 nan 0.000 0.484 74 K N 0.628 121.127 120.400 0.165 0.000 2.243 74 K HA 0.120 4.454 4.320 0.023 0.000 0.201 74 K C 0.483 177.201 176.600 0.196 0.000 1.051 74 K CA -0.076 56.336 56.287 0.209 0.000 0.970 74 K CB -0.465 32.095 32.500 0.100 0.000 0.755 74 K HN 0.199 nan 8.250 nan 0.000 0.465 75 N N 2.494 121.281 118.700 0.144 0.000 2.353 75 N HA -0.086 4.668 4.740 0.023 0.000 0.248 75 N C 0.762 176.329 175.510 0.096 0.000 1.240 75 N CA 0.233 53.346 53.050 0.106 0.000 0.862 75 N CB 0.567 39.109 38.487 0.091 0.000 1.086 75 N HN 0.192 nan 8.380 nan 0.000 0.453 76 E N 1.318 121.557 120.200 0.065 0.000 2.268 76 E HA -0.192 4.172 4.350 0.023 0.000 0.195 76 E C 1.225 177.846 176.600 0.035 0.000 0.995 76 E CA 0.638 57.061 56.400 0.039 0.000 0.836 76 E CB 0.173 29.891 29.700 0.030 0.000 0.763 76 E HN 0.681 nan 8.360 nan 0.000 0.491 77 E N 0.106 120.335 120.200 0.047 0.000 2.110 77 E HA -0.171 4.193 4.350 0.023 0.000 0.193 77 E C 1.828 178.459 176.600 0.052 0.000 0.988 77 E CA 0.781 57.209 56.400 0.046 0.000 0.804 77 E CB 0.131 29.862 29.700 0.052 0.000 0.745 77 E HN 0.138 nan 8.360 nan 0.000 0.458 78 I N 1.218 121.832 120.570 0.073 0.000 2.406 78 I HA -0.175 4.009 4.170 0.023 0.000 0.249 78 I C 2.345 178.498 176.117 0.061 0.000 1.122 78 I CA 1.046 62.400 61.300 0.090 0.000 1.431 78 I CB -1.303 36.782 38.000 0.141 0.000 1.087 78 I HN 0.215 nan 8.210 nan 0.000 0.424 79 Q N 0.332 120.143 119.800 0.019 0.000 2.170 79 Q HA -0.201 4.153 4.340 0.023 0.000 0.203 79 Q C 2.035 177.999 176.000 -0.060 0.000 0.976 79 Q CA 1.043 56.780 55.803 -0.109 0.000 0.858 79 Q CB -0.002 28.617 28.738 -0.198 0.000 0.907 79 Q HN 0.457 nan 8.270 nan 0.000 0.433 80 E N 1.294 121.485 120.200 -0.015 0.000 2.046 80 E HA -0.119 4.245 4.350 0.023 0.000 0.190 80 E C 1.842 178.443 176.600 0.003 0.000 0.982 80 E CA 0.940 57.339 56.400 -0.001 0.000 0.800 80 E CB 0.104 29.808 29.700 0.008 0.000 0.756 80 E HN 0.299 nan 8.360 nan 0.000 0.449 81 K N 0.528 120.935 120.400 0.012 0.000 2.074 81 K HA -0.139 4.194 4.320 0.023 0.000 0.209 81 K C 2.384 178.981 176.600 -0.006 0.000 1.048 81 K CA 1.116 57.409 56.287 0.010 0.000 0.926 81 K CB -0.281 32.237 32.500 0.031 0.000 0.713 81 K HN 0.121 nan 8.250 nan 0.000 0.444 82 L N 0.490 121.714 121.223 0.002 0.000 2.083 82 L HA -0.155 4.199 4.340 0.023 0.000 0.209 82 L C 2.576 179.440 176.870 -0.009 0.000 1.083 82 L CA 1.157 55.996 54.840 -0.001 0.000 0.752 82 L CB -0.284 41.787 42.059 0.020 0.000 0.899 82 L HN 0.166 nan 8.230 nan 0.000 0.433 83 R N -0.134 120.375 120.500 0.016 0.000 2.115 83 R HA -0.106 4.248 4.340 0.023 0.000 0.226 83 R C 1.963 178.209 176.300 -0.091 0.000 1.100 83 R CA 0.917 57.066 56.100 0.081 0.000 0.980 83 R CB -0.023 30.359 30.300 0.137 0.000 0.875 83 R HN 0.422 nan 8.270 nan 0.000 0.445 84 E N 0.249 120.405 120.200 -0.075 0.000 2.358 84 E HA -0.062 4.302 4.350 0.023 0.000 0.195 84 E C 1.303 177.814 176.600 -0.149 0.000 1.010 84 E CA 0.508 56.851 56.400 -0.095 0.000 0.856 84 E CB 0.253 29.927 29.700 -0.044 0.000 0.795 84 E HN 0.272 nan 8.360 nan 0.000 0.504 85 L N 0.680 121.804 121.223 -0.166 0.000 2.607 85 L HA 0.101 4.455 4.340 0.023 0.000 0.228 85 L C -0.038 176.675 176.870 -0.262 0.000 1.123 85 L CA -0.117 54.628 54.840 -0.158 0.000 0.890 85 L CB 0.037 42.041 42.059 -0.091 0.000 1.103 85 L HN 0.108 nan 8.230 nan 0.000 0.468 86 N N -0.206 118.165 118.700 -0.548 0.000 2.747 86 N HA -0.151 4.602 4.740 0.023 0.000 0.249 86 N C -0.179 175.093 175.510 -0.397 0.000 1.107 86 N CA 0.680 53.124 53.050 -1.011 0.000 0.707 86 N CB -1.437 36.700 38.487 -0.583 0.000 1.054 86 N HN 0.180 nan 8.380 nan 0.000 0.555 87 S N 0.897 116.507 115.700 -0.150 0.000 2.528 87 S HA 0.388 4.872 4.470 0.023 0.000 0.277 87 S C 0.983 175.740 174.600 0.262 0.000 1.297 87 S CA -0.365 57.874 58.200 0.066 0.000 1.052 87 S CB 1.320 64.530 63.200 0.017 0.000 0.917 87 S HN 0.165 nan 8.310 nan 0.000 0.492 88 I N 3.403 124.092 120.570 0.197 0.000 2.312 88 I HA 0.197 4.381 4.170 0.023 0.000 0.291 88 I C -0.234 175.898 176.117 0.025 0.000 1.031 88 I CA -0.632 60.752 61.300 0.141 0.000 1.293 88 I CB 0.970 39.026 38.000 0.094 0.000 1.403 88 I HN 0.256 nan 8.210 nan 0.000 0.484 89 V N 7.756 127.686 119.914 0.027 0.000 2.530 89 V HA 0.116 4.250 4.120 0.023 0.000 0.282 89 V C 0.294 176.320 176.094 -0.113 0.000 1.048 89 V CA -0.447 61.802 62.300 -0.086 0.000 0.997 89 V CB 1.542 33.316 31.823 -0.081 0.000 0.987 89 V HN 0.372 nan 8.190 nan 0.000 0.477 90 V N 8.632 128.430 119.914 -0.193 0.000 2.348 90 V HA 0.314 4.448 4.120 0.023 0.000 0.270 90 V C -1.902 174.036 176.094 -0.261 0.000 1.037 90 V CA -1.505 60.718 62.300 -0.127 0.000 0.872 90 V CB 1.424 33.170 31.823 -0.129 0.000 1.002 90 V HN 0.773 nan 8.190 nan 0.000 0.464 91 P HA 0.469 nan 4.420 nan 0.000 0.282 91 P C -1.221 176.051 177.300 -0.047 0.000 1.249 91 P CA 0.071 63.041 63.100 -0.217 0.000 0.806 91 P CB 1.313 33.025 31.700 0.019 0.000 0.984 92 H N -1.941 117.153 119.070 0.039 0.000 2.960 92 H HA 0.491 5.061 4.556 0.023 0.000 0.323 92 H C 1.316 176.493 175.328 -0.251 0.000 1.326 92 H CA -0.513 55.482 56.048 -0.089 0.000 1.124 92 H CB -0.238 29.494 29.762 -0.051 0.000 1.853 92 H HN 0.392 nan 8.280 nan 0.000 0.536 93 G N 0.058 108.559 108.800 -0.499 0.000 2.599 93 G HA2 -0.347 3.626 3.960 0.023 0.000 0.219 93 G HA3 -0.347 3.626 3.960 0.023 0.000 0.219 93 G C 1.222 176.076 174.900 -0.077 0.000 1.193 93 G CA 1.603 46.463 45.100 -0.400 0.000 0.778 93 G HN 0.576 nan 8.290 nan 0.000 0.589 94 S N 0.139 115.891 115.700 0.087 0.000 2.402 94 S HA -0.046 4.438 4.470 0.023 0.000 0.229 94 S C 1.841 176.630 174.600 0.315 0.000 1.021 94 S CA 1.138 59.508 58.200 0.283 0.000 0.974 94 S CB -0.288 63.183 63.200 0.451 0.000 0.800 94 S HN 0.445 nan 8.310 nan 0.000 0.484 95 F N 2.393 122.385 119.950 0.070 0.000 2.128 95 F HA 0.026 4.568 4.527 0.024 0.000 0.295 95 F C 1.773 177.480 175.800 -0.155 0.000 1.100 95 F CA 1.053 58.937 58.000 -0.192 0.000 1.260 95 F CB -0.452 38.181 39.000 -0.611 0.000 1.009 95 F HN 0.084 nan 8.300 nan 0.000 0.476 96 I N 0.546 120.948 120.570 -0.279 0.000 2.264 96 I HA -0.307 3.877 4.170 0.023 0.000 0.248 96 I C 2.674 178.623 176.117 -0.280 0.000 1.111 96 I CA 1.194 62.287 61.300 -0.345 0.000 1.382 96 I CB -1.026 36.902 38.000 -0.120 0.000 1.060 96 I HN 0.287 nan 8.210 nan 0.000 0.418 97 A N 0.261 122.972 122.820 -0.181 0.000 1.855 97 A HA -0.212 4.122 4.320 0.023 0.000 0.215 97 A C 2.183 179.653 177.584 -0.191 0.000 1.191 97 A CA 1.428 53.354 52.037 -0.185 0.000 0.613 97 A CB -1.081 17.792 19.000 -0.212 0.000 0.829 97 A HN 0.397 nan 8.150 nan 0.000 0.442 98 Y N -1.504 118.732 120.300 -0.108 0.000 2.293 98 Y HA -0.209 4.354 4.550 0.023 0.000 0.291 98 Y C 2.881 178.686 175.900 -0.158 0.000 1.137 98 Y CA 1.069 59.133 58.100 -0.059 0.000 1.202 98 Y CB -0.221 38.267 38.460 0.047 0.000 0.990 98 Y HN 0.512 nan 8.280 nan 0.000 0.537 99 C N -0.040 119.122 119.300 -0.231 0.000 2.486 99 C HA 0.435 4.909 4.460 0.023 0.000 0.279 99 C C 1.186 176.035 174.990 -0.235 0.000 1.302 99 C CA 1.279 60.076 59.018 -0.369 0.000 1.720 99 C CB -1.147 26.014 27.740 -0.965 0.000 2.030 99 C HN 0.682 nan 8.230 nan 0.000 0.490 100 G N 0.680 109.335 108.800 -0.241 0.000 3.434 100 G HA2 -0.069 3.905 3.960 0.023 0.000 0.686 100 G HA3 -0.069 3.905 3.960 0.023 0.000 0.686 100 G C -0.195 174.610 174.900 -0.159 0.000 1.099 100 G CA 0.010 45.021 45.100 -0.149 0.000 0.931 100 G HN 0.705 nan 8.290 nan 0.000 0.520 101 L N 1.229 122.379 121.223 -0.122 0.000 2.187 101 L HA 0.028 4.382 4.340 0.023 0.000 0.213 101 L C 2.068 178.906 176.870 -0.054 0.000 1.100 101 L CA 2.938 57.722 54.840 -0.092 0.000 0.765 101 L CB -0.165 41.858 42.059 -0.060 0.000 0.904 101 L HN 0.645 nan 8.230 nan 0.000 0.437 102 D N -0.692 119.683 120.400 -0.042 0.000 2.120 102 D HA -0.116 4.538 4.640 0.023 0.000 0.202 102 D C 1.849 178.146 176.300 -0.003 0.000 0.972 102 D CA 0.917 54.907 54.000 -0.016 0.000 0.837 102 D CB -0.200 40.593 40.800 -0.011 0.000 0.989 102 D HN 0.354 nan 8.370 nan 0.000 0.469 103 N N 0.485 119.176 118.700 -0.015 0.000 2.205 103 N HA -0.116 4.638 4.740 0.023 0.000 0.186 103 N C 1.929 177.462 175.510 0.039 0.000 1.015 103 N CA 0.412 53.470 53.050 0.014 0.000 0.862 103 N CB -0.316 38.168 38.487 -0.005 0.000 0.986 103 N HN 0.097 nan 8.380 nan 0.000 0.429 104 V N 1.537 121.429 119.914 -0.037 0.000 2.453 104 V HA -0.105 4.029 4.120 0.023 0.000 0.247 104 V C 2.030 178.170 176.094 0.078 0.000 1.048 104 V CA 1.309 63.601 62.300 -0.013 0.000 1.049 104 V CB -0.240 31.512 31.823 -0.117 0.000 0.672 104 V HN 0.237 nan 8.190 nan 0.000 0.457 105 E N 1.257 121.484 120.200 0.045 0.000 2.216 105 E HA -0.079 4.285 4.350 0.023 0.000 0.192 105 E C 0.953 177.589 176.600 0.060 0.000 0.988 105 E CA 1.254 57.685 56.400 0.052 0.000 0.834 105 E CB -0.141 29.579 29.700 0.034 0.000 0.772 105 E HN 0.926 nan 8.360 nan 0.000 0.479 106 N N -1.982 116.757 118.700 0.066 0.000 2.073 106 N HA 0.022 4.775 4.740 0.023 0.000 0.227 106 N C 0.509 176.060 175.510 0.068 0.000 1.367 106 N CA 0.193 53.278 53.050 0.059 0.000 0.775 106 N CB 0.346 38.856 38.487 0.039 0.000 1.234 106 N HN -0.074 nan 8.380 nan 0.000 0.512 107 S N -0.892 114.870 115.700 0.102 0.000 2.679 107 S HA 0.349 4.833 4.470 0.023 0.000 0.258 107 S C -0.811 173.890 174.600 0.169 0.000 1.068 107 S CA -0.648 57.617 58.200 0.108 0.000 1.115 107 S CB 0.004 63.260 63.200 0.095 0.000 1.078 107 S HN 0.260 nan 8.310 nan 0.000 0.603 108 F N 3.268 123.241 119.950 0.038 0.000 2.351 108 F HA 0.508 5.048 4.527 0.022 0.000 0.362 108 F C -0.393 175.448 175.800 0.067 0.000 1.131 108 F CA -0.762 57.277 58.000 0.066 0.000 1.187 108 F CB 0.536 39.596 39.000 0.099 0.000 1.434 108 F HN 0.054 nan 8.300 nan 0.000 0.553 109 L N 7.047 128.137 121.223 -0.222 0.000 2.423 109 L HA 0.322 4.676 4.340 0.023 0.000 0.249 109 L C -1.033 175.681 176.870 -0.260 0.000 1.276 109 L CA -0.342 54.400 54.840 -0.164 0.000 1.199 109 L CB -0.411 41.595 42.059 -0.089 0.000 1.407 109 L HN 0.253 nan 8.230 nan 0.000 0.410 110 V N 1.128 120.875 119.914 -0.278 0.000 2.733 110 V HA 0.371 4.505 4.120 0.023 0.000 0.306 110 V C -2.330 173.766 176.094 0.004 0.000 1.084 110 V CA -1.878 60.321 62.300 -0.169 0.000 0.905 110 V CB 2.207 33.828 31.823 -0.337 0.000 1.010 110 V HN 0.246 nan 8.190 nan 0.000 0.424 111 P HA 0.202 nan 4.420 nan 0.000 0.265 111 P C -0.660 176.678 177.300 0.065 0.000 1.187 111 P CA 0.309 63.413 63.100 0.007 0.000 0.766 111 P CB 0.356 32.043 31.700 -0.022 0.000 0.820 112 M N 3.144 122.769 119.600 0.042 0.000 2.326 112 M HA 0.348 4.842 4.480 0.023 0.000 0.292 112 M C -1.021 175.311 176.300 0.053 0.000 1.081 112 M CA -1.039 54.305 55.300 0.074 0.000 0.919 112 M CB 1.568 34.237 32.600 0.114 0.000 1.634 112 M HN 0.153 nan 8.290 nan 0.000 0.451 113 F N 3.796 123.712 119.950 -0.057 0.000 2.495 113 F HA 0.553 5.095 4.527 0.026 0.000 0.365 113 F C 0.643 176.426 175.800 -0.027 0.000 1.090 113 F CA 1.772 59.742 58.000 -0.050 0.000 1.235 113 F CB 0.337 39.310 39.000 -0.045 0.000 1.119 113 F HN 0.741 nan 8.300 nan 0.000 0.562 114 G N 4.189 112.574 108.800 -0.692 0.000 2.434 114 G HA2 -0.120 3.854 3.960 0.023 0.000 0.671 114 G HA3 -0.120 3.854 3.960 0.023 0.000 0.671 114 G C -1.601 173.142 174.900 -0.262 0.000 1.280 114 G CA -0.800 44.021 45.100 -0.464 0.000 0.975 114 G HN 0.931 nan 8.290 nan 0.000 0.510 115 N N 0.087 118.675 118.700 -0.188 0.000 2.500 115 N HA 0.269 5.023 4.740 0.023 0.000 0.236 115 N C 1.409 176.869 175.510 -0.083 0.000 1.022 115 N CA -0.425 52.540 53.050 -0.142 0.000 0.935 115 N CB 1.024 39.411 38.487 -0.165 0.000 1.147 115 N HN 0.697 nan 8.380 nan 0.000 0.512 116 R N 2.595 123.063 120.500 -0.053 0.000 2.105 116 R HA -0.025 4.329 4.340 0.023 0.000 0.239 116 R C 1.242 177.545 176.300 0.006 0.000 1.135 116 R CA 1.231 57.328 56.100 -0.005 0.000 0.967 116 R CB 0.227 30.536 30.300 0.014 0.000 0.861 116 R HN 0.482 nan 8.270 nan 0.000 0.442 117 R N 0.262 120.753 120.500 -0.015 0.000 2.115 117 R HA -0.097 4.257 4.340 0.023 0.000 0.230 117 R C 2.152 178.476 176.300 0.040 0.000 1.111 117 R CA 0.909 57.016 56.100 0.011 0.000 0.976 117 R CB -0.536 29.751 30.300 -0.022 0.000 0.870 117 R HN 0.366 nan 8.270 nan 0.000 0.445 118 I N 1.243 121.791 120.570 -0.036 0.000 3.291 118 I HA -0.102 4.082 4.170 0.023 0.000 0.279 118 I C 1.532 177.694 176.117 0.075 0.000 1.294 118 I CA 0.320 61.589 61.300 -0.051 0.000 1.428 118 I CB 0.116 38.003 38.000 -0.188 0.000 1.070 118 I HN 0.080 nan 8.210 nan 0.000 0.478 119 L N 0.066 121.329 121.223 0.067 0.000 2.362 119 L HA -0.154 4.200 4.340 0.023 0.000 0.219 119 L C 2.483 179.411 176.870 0.097 0.000 1.134 119 L CA 0.858 55.742 54.840 0.073 0.000 0.807 119 L CB -0.568 41.521 42.059 0.049 0.000 0.927 119 L HN 0.233 nan 8.230 nan 0.000 0.447 120 R N -0.629 119.959 120.500 0.147 0.000 2.127 120 R HA -0.119 4.235 4.340 0.023 0.000 0.217 120 R C 1.837 178.205 176.300 0.113 0.000 1.074 120 R CA 0.843 57.011 56.100 0.114 0.000 0.991 120 R CB -0.030 30.339 30.300 0.115 0.000 0.895 120 R HN 0.279 nan 8.270 nan 0.000 0.450 121 W N 1.291 122.564 121.300 -0.045 0.000 2.825 121 W HA -0.047 4.627 4.660 0.023 0.000 0.243 121 W C 1.569 178.060 176.519 -0.048 0.000 1.293 121 W CA 0.779 58.093 57.345 -0.052 0.000 1.403 121 W CB 0.094 29.513 29.460 -0.068 0.000 1.134 121 W HN 0.326 nan 8.180 nan 0.000 0.666 122 E N -0.951 119.337 120.200 0.147 0.000 2.460 122 E HA -0.021 4.342 4.350 0.023 0.000 0.200 122 E C 1.835 178.457 176.600 0.037 0.000 1.011 122 E CA 1.031 57.481 56.400 0.083 0.000 0.912 122 E CB -0.335 29.416 29.700 0.083 0.000 0.953 122 E HN 0.086 nan 8.360 nan 0.000 0.494 123 S N 0.105 115.816 115.700 0.017 0.000 2.470 123 S HA 0.046 4.530 4.470 0.023 0.000 0.222 123 S C 0.616 175.189 174.600 -0.044 0.000 1.024 123 S CA -0.217 57.977 58.200 -0.010 0.000 0.931 123 S CB -0.155 63.036 63.200 -0.014 0.000 0.791 123 S HN 0.182 nan 8.310 nan 0.000 0.513 124 E N 1.244 121.396 120.200 -0.079 0.000 2.133 124 E HA 0.368 4.732 4.350 0.023 0.000 0.274 124 E C 0.436 176.955 176.600 -0.134 0.000 0.930 124 E CA -0.529 55.797 56.400 -0.123 0.000 0.770 124 E CB 1.422 31.011 29.700 -0.185 0.000 1.104 124 E HN 0.223 nan 8.360 nan 0.000 0.403 125 R N 2.067 122.489 120.500 -0.131 0.000 2.105 125 R HA -0.181 4.173 4.340 0.023 0.000 0.239 125 R C 1.734 177.949 176.300 -0.140 0.000 1.135 125 R CA 2.220 58.231 56.100 -0.149 0.000 0.967 125 R CB 0.025 30.196 30.300 -0.215 0.000 0.861 125 R HN 0.561 nan 8.270 nan 0.000 0.442 126 S N 0.502 116.110 115.700 -0.153 0.000 2.368 126 S HA -0.106 4.377 4.470 0.023 0.000 0.224 126 S C 2.079 176.552 174.600 -0.211 0.000 1.029 126 S CA 0.900 59.006 58.200 -0.156 0.000 0.988 126 S CB -0.456 62.649 63.200 -0.157 0.000 0.838 126 S HN 0.278 nan 8.310 nan 0.000 0.462 127 L N 1.321 122.344 121.223 -0.332 0.000 2.017 127 L HA -0.080 4.273 4.340 0.023 0.000 0.208 127 L C 3.039 179.828 176.870 -0.135 0.000 1.073 127 L CA 1.729 56.242 54.840 -0.545 0.000 0.745 127 L CB -0.620 40.860 42.059 -0.966 0.000 0.894 127 L HN 0.390 nan 8.230 nan 0.000 0.432 128 E N 0.188 120.353 120.200 -0.058 0.000 2.058 128 E HA -0.212 4.152 4.350 0.023 0.000 0.194 128 E C 2.150 178.763 176.600 0.021 0.000 0.997 128 E CA 1.283 57.702 56.400 0.032 0.000 0.801 128 E CB -0.196 29.500 29.700 -0.006 0.000 0.746 128 E HN 0.501 nan 8.360 nan 0.000 0.450 129 G N 1.098 109.886 108.800 -0.021 0.000 2.408 129 G HA2 -0.298 3.675 3.960 0.023 0.000 0.217 129 G HA3 -0.298 3.675 3.960 0.023 0.000 0.217 129 G C 1.500 176.402 174.900 0.004 0.000 1.150 129 G CA 0.927 46.021 45.100 -0.011 0.000 0.776 129 G HN 0.189 nan 8.290 nan 0.000 0.542 130 K N -0.317 120.082 120.400 -0.001 0.000 2.009 130 K HA -0.088 4.246 4.320 0.023 0.000 0.210 130 K C 2.395 179.055 176.600 0.101 0.000 1.049 130 K CA 1.341 57.650 56.287 0.036 0.000 0.929 130 K CB -0.320 32.185 32.500 0.008 0.000 0.714 130 K HN 0.215 nan 8.250 nan 0.000 0.440 131 L N 1.646 122.977 121.223 0.180 0.000 1.989 131 L HA -0.168 4.186 4.340 0.023 0.000 0.211 131 L C 2.026 178.911 176.870 0.025 0.000 1.071 131 L CA 1.687 56.610 54.840 0.139 0.000 0.749 131 L CB -0.603 41.565 42.059 0.181 0.000 0.890 131 L HN 0.279 nan 8.230 nan 0.000 0.431 132 L N -0.811 120.422 121.223 0.016 0.000 2.093 132 L HA -0.175 4.179 4.340 0.023 0.000 0.208 132 L C 2.776 179.640 176.870 -0.011 0.000 1.085 132 L CA 1.569 56.401 54.840 -0.012 0.000 0.755 132 L CB -0.599 41.455 42.059 -0.008 0.000 0.904 132 L HN 0.344 nan 8.230 nan 0.000 0.435 133 R N 0.618 121.118 120.500 0.000 0.000 2.073 133 R HA -0.170 4.184 4.340 0.023 0.000 0.234 133 R C 2.082 178.378 176.300 -0.007 0.000 1.134 133 R CA 1.651 57.749 56.100 -0.004 0.000 0.952 133 R CB -0.144 30.155 30.300 -0.003 0.000 0.850 133 R HN 0.368 nan 8.270 nan 0.000 0.433 134 E N -0.015 120.184 120.200 -0.001 0.000 2.150 134 E HA -0.134 4.230 4.350 0.023 0.000 0.193 134 E C 1.879 178.461 176.600 -0.029 0.000 0.985 134 E CA 0.943 57.338 56.400 -0.009 0.000 0.814 134 E CB -0.037 29.666 29.700 0.006 0.000 0.752 134 E HN 0.518 nan 8.360 nan 0.000 0.466 135 A N 0.609 123.405 122.820 -0.041 0.000 2.067 135 A HA 0.041 4.375 4.320 0.023 0.000 0.219 135 A C 1.763 179.320 177.584 -0.045 0.000 1.158 135 A CA 1.213 53.213 52.037 -0.062 0.000 0.661 135 A CB -0.419 18.529 19.000 -0.088 0.000 0.801 135 A HN 0.354 nan 8.150 nan 0.000 0.452 136 G N -1.517 107.265 108.800 -0.030 0.000 2.164 136 G HA2 -0.151 3.823 3.960 0.023 0.000 0.212 136 G HA3 -0.151 3.823 3.960 0.023 0.000 0.212 136 G C -0.185 174.706 174.900 -0.016 0.000 1.031 136 G CA 0.107 45.195 45.100 -0.021 0.000 0.730 136 G HN 0.435 nan 8.290 nan 0.000 0.501 137 L N 0.248 121.460 121.223 -0.017 0.000 2.309 137 L HA 0.518 4.872 4.340 0.023 0.000 0.282 137 L C 1.286 178.157 176.870 0.001 0.000 1.036 137 L CA -1.079 53.756 54.840 -0.010 0.000 0.806 137 L CB 1.100 43.148 42.059 -0.018 0.000 1.220 137 L HN 0.129 nan 8.230 nan 0.000 0.429 138 R N 2.102 122.608 120.500 0.010 0.000 2.502 138 R HA 0.225 4.578 4.340 0.023 0.000 0.292 138 R C -0.410 175.906 176.300 0.028 0.000 0.998 138 R CA -0.043 56.068 56.100 0.019 0.000 1.056 138 R CB 0.404 30.721 30.300 0.028 0.000 0.939 138 R HN 0.497 nan 8.270 nan 0.000 0.411 139 V N 0.831 120.762 119.914 0.029 0.000 3.126 139 V HA 0.623 4.757 4.120 0.023 0.000 0.314 139 V C -2.540 173.584 176.094 0.049 0.000 1.138 139 V CA -2.959 59.368 62.300 0.045 0.000 1.034 139 V CB 1.877 33.721 31.823 0.036 0.000 1.075 139 V HN 0.542 nan 8.190 nan 0.000 0.442 140 P HA 0.285 nan 4.420 nan 0.000 0.271 140 P C -0.745 176.570 177.300 0.025 0.000 1.216 140 P CA -0.201 62.936 63.100 0.061 0.000 0.776 140 P CB 0.205 31.952 31.700 0.077 0.000 0.881 141 K N 2.524 122.922 120.400 -0.003 0.000 2.489 141 K HA 0.097 4.431 4.320 0.023 0.000 0.278 141 K C 0.434 176.927 176.600 -0.179 0.000 1.000 141 K CA -0.003 56.209 56.287 -0.125 0.000 1.012 141 K CB 0.237 32.610 32.500 -0.211 0.000 0.903 141 K HN 0.266 nan 8.250 nan 0.000 0.485 142 K N 2.500 122.750 120.400 -0.249 0.000 2.118 142 K HA 0.271 4.605 4.320 0.023 0.000 0.267 142 K C -0.680 175.653 176.600 -0.445 0.000 0.991 142 K CA -0.398 55.750 56.287 -0.232 0.000 0.916 142 K CB 0.744 33.175 32.500 -0.115 0.000 1.041 142 K HN 0.422 nan 8.250 nan 0.000 0.455 143 Y N 1.238 121.423 120.300 -0.192 0.000 2.331 143 Y HA 0.132 4.695 4.550 0.023 0.000 0.334 143 Y C 1.311 177.110 175.900 -0.168 0.000 0.960 143 Y CA -0.584 57.420 58.100 -0.160 0.000 1.130 143 Y CB 1.576 39.939 38.460 -0.162 0.000 1.164 143 Y HN 0.522 nan 8.280 nan 0.000 0.458 144 E N 1.263 121.453 120.200 -0.018 0.000 2.110 144 E HA -0.073 4.291 4.350 0.023 0.000 0.193 144 E C 0.226 176.797 176.600 -0.048 0.000 0.988 144 E CA 0.974 57.351 56.400 -0.038 0.000 0.804 144 E CB 0.034 29.712 29.700 -0.036 0.000 0.745 144 E HN 0.547 nan 8.360 nan 0.000 0.458 145 S N -1.733 113.933 115.700 -0.056 0.000 2.596 145 S HA 0.379 4.863 4.470 0.023 0.000 0.270 145 S C -2.597 171.859 174.600 -0.239 0.000 1.155 145 S CA -1.416 56.704 58.200 -0.133 0.000 0.827 145 S CB 2.273 65.424 63.200 -0.083 0.000 1.130 145 S HN -0.331 nan 8.310 nan 0.000 0.467 146 P HA -0.090 nan 4.420 nan 0.000 0.219 146 P C 0.709 177.809 177.300 -0.334 0.000 1.144 146 P CA 1.319 63.968 63.100 -0.752 0.000 0.806 146 P CB 0.011 30.895 31.700 -1.360 0.000 0.771 147 E N -1.115 118.990 120.200 -0.158 0.000 2.427 147 E HA -0.084 4.280 4.350 0.023 0.000 0.196 147 E C 1.232 177.815 176.600 -0.028 0.000 1.028 147 E CA 0.676 57.048 56.400 -0.048 0.000 0.864 147 E CB -0.660 29.040 29.700 -0.000 0.000 0.813 147 E HN 0.307 nan 8.360 nan 0.000 0.514 148 D N -0.236 120.151 120.400 -0.022 0.000 2.350 148 D HA -0.002 4.652 4.640 0.023 0.000 0.213 148 D C -0.107 176.247 176.300 0.090 0.000 1.031 148 D CA 0.004 54.051 54.000 0.079 0.000 0.861 148 D CB 0.288 41.184 40.800 0.159 0.000 0.926 148 D HN 0.132 nan 8.370 nan 0.000 0.520 149 I N 2.681 123.186 120.570 -0.108 0.000 2.662 149 I HA -0.078 4.106 4.170 0.023 0.000 0.285 149 I C 1.000 177.050 176.117 -0.112 0.000 1.161 149 I CA 0.173 61.308 61.300 -0.275 0.000 1.415 149 I CB 0.353 38.206 38.000 -0.246 0.000 1.385 149 I HN -0.069 nan 8.210 nan 0.000 0.552 150 D N 3.156 123.507 120.400 -0.081 0.000 2.539 150 D HA 0.323 4.977 4.640 0.023 0.000 0.232 150 D C 0.353 176.652 176.300 -0.002 0.000 1.256 150 D CA -0.064 53.940 54.000 0.005 0.000 0.810 150 D CB 0.271 41.118 40.800 0.078 0.000 1.090 150 D HN 0.523 nan 8.370 nan 0.000 0.519 151 G N -0.868 107.894 108.800 -0.063 0.000 2.706 151 G HA2 0.458 4.432 3.960 0.023 0.000 0.307 151 G HA3 0.458 4.432 3.960 0.023 0.000 0.307 151 G C -1.106 173.749 174.900 -0.074 0.000 1.307 151 G CA -0.649 44.432 45.100 -0.031 0.000 0.790 151 G HN -0.051 nan 8.290 nan 0.000 0.503 152 T N 0.636 115.171 114.554 -0.033 0.000 2.851 152 T HA 0.509 4.873 4.350 0.023 0.000 0.298 152 T C 0.357 175.049 174.700 -0.014 0.000 0.977 152 T CA 0.117 62.191 62.100 -0.042 0.000 1.126 152 T CB 0.951 69.780 68.868 -0.064 0.000 0.916 152 T HN 1.330 nan 8.240 nan 0.000 0.529 153 V N 1.551 121.440 119.914 -0.041 0.000 3.040 153 V HA 0.765 4.899 4.120 0.023 0.000 0.312 153 V C -0.563 175.548 176.094 0.027 0.000 1.115 153 V CA -1.305 60.968 62.300 -0.045 0.000 0.998 153 V CB 1.974 33.651 31.823 -0.244 0.000 1.042 153 V HN 0.891 nan 8.190 nan 0.000 0.433 154 I N 2.073 122.640 120.570 -0.006 0.000 2.493 154 I HA 0.747 4.931 4.170 0.023 0.000 0.298 154 I C -1.063 174.848 176.117 -0.345 0.000 0.998 154 I CA -0.877 60.360 61.300 -0.105 0.000 1.137 154 I CB 1.900 39.839 38.000 -0.103 0.000 1.310 154 I HN 0.620 nan 8.210 nan 0.000 0.445 155 V N 7.159 126.718 119.914 -0.592 0.000 2.409 155 V HA 0.458 4.591 4.120 0.023 0.000 0.291 155 V C -0.385 175.039 176.094 -1.117 0.000 1.020 155 V CA -0.729 61.056 62.300 -0.860 0.000 0.848 155 V CB 1.391 32.493 31.823 -1.203 0.000 0.990 155 V HN 0.667 nan 8.190 nan 0.000 0.430 156 K N 3.965 123.694 120.400 -1.119 0.000 2.208 156 K HA 0.840 5.174 4.320 0.023 0.000 0.247 156 K C -1.377 174.558 176.600 -1.109 0.000 0.953 156 K CA -0.439 55.097 56.287 -1.252 0.000 0.837 156 K CB 2.146 34.112 32.500 -0.889 0.000 1.131 156 K HN 0.448 nan 8.250 nan 0.000 0.431 165 G N 0.200 109.194 108.800 0.325 0.000 3.453 165 G HA2 0.429 4.403 3.960 0.023 0.000 0.263 165 G HA3 0.429 4.403 3.960 0.023 0.000 0.263 165 G C -0.048 175.216 174.900 0.606 0.000 1.060 165 G CA -0.063 45.239 45.100 0.337 0.000 0.793 165 G HN 0.319 nan 8.290 nan 0.000 0.532 166 Y N 0.879 121.371 120.300 0.320 0.000 2.426 166 Y HA 0.494 5.058 4.550 0.023 0.000 0.344 166 Y C 0.424 176.513 175.900 0.315 0.000 1.256 166 Y CA -1.458 56.779 58.100 0.229 0.000 1.451 166 Y CB 0.200 38.697 38.460 0.062 0.000 1.342 166 Y HN 0.249 nan 8.280 nan 0.000 0.600 167 F N -1.047 119.058 119.950 0.259 0.000 2.713 167 F HA 0.752 5.293 4.527 0.023 0.000 0.311 167 F C -1.853 173.991 175.800 0.073 0.000 1.141 167 F CA -1.610 56.486 58.000 0.161 0.000 0.939 167 F CB 0.942 39.989 39.000 0.079 0.000 1.325 167 F HN 0.161 nan 8.300 nan 0.000 0.453 168 I N 2.222 123.014 120.570 0.371 0.000 2.412 168 I HA 0.782 4.965 4.170 0.023 0.000 0.296 168 I C -0.352 175.910 176.117 0.240 0.000 0.987 168 I CA -0.967 60.446 61.300 0.188 0.000 1.180 168 I CB 1.782 39.813 38.000 0.052 0.000 1.340 168 I HN 0.930 nan 8.210 nan 0.000 0.455 169 A N 3.429 126.337 122.820 0.146 0.000 2.475 169 A HA 0.675 5.009 4.320 0.023 0.000 0.301 169 A C -0.155 177.445 177.584 0.025 0.000 1.059 169 A CA -0.383 51.733 52.037 0.132 0.000 0.710 169 A CB 1.754 20.910 19.000 0.260 0.000 1.288 169 A HN 0.606 nan 8.150 nan 0.000 0.408 170 S N 0.083 115.789 115.700 0.010 0.000 2.603 170 S HA 0.356 4.840 4.470 0.023 0.000 0.232 170 S C 0.319 174.908 174.600 -0.017 0.000 1.016 170 S CA 0.521 58.708 58.200 -0.022 0.000 0.976 170 S CB -0.089 63.096 63.200 -0.026 0.000 0.921 170 S HN 1.433 nan 8.310 nan 0.000 0.516 171 S N -1.046 114.657 115.700 0.006 0.000 2.615 171 S HA 0.360 4.843 4.470 0.023 0.000 0.269 171 S C 0.590 175.208 174.600 0.031 0.000 1.161 171 S CA -0.534 57.671 58.200 0.008 0.000 0.817 171 S CB 0.795 64.008 63.200 0.022 0.000 1.131 171 S HN -0.073 nan 8.310 nan 0.000 0.467 172 T N 1.151 115.716 114.554 0.018 0.000 2.684 172 T HA -0.136 4.228 4.350 0.023 0.000 0.267 172 T C 1.595 176.375 174.700 0.133 0.000 1.036 172 T CA 1.965 64.076 62.100 0.020 0.000 1.148 172 T CB -0.654 68.246 68.868 0.054 0.000 0.863 172 T HN 0.798 nan 8.240 nan 0.000 0.436 173 E N 1.048 121.341 120.200 0.155 0.000 2.070 173 E HA -0.268 4.096 4.350 0.023 0.000 0.197 173 E C 2.233 178.928 176.600 0.158 0.000 1.004 173 E CA 1.672 58.185 56.400 0.187 0.000 0.805 173 E CB -0.130 29.634 29.700 0.107 0.000 0.744 173 E HN 0.657 nan 8.360 nan 0.000 0.451 174 E N -0.416 119.841 120.200 0.095 0.000 2.110 174 E HA -0.220 4.143 4.350 0.023 0.000 0.193 174 E C 1.925 178.541 176.600 0.028 0.000 0.988 174 E CA 1.151 57.578 56.400 0.047 0.000 0.804 174 E CB -0.383 29.337 29.700 0.033 0.000 0.745 174 E HN 0.414 nan 8.360 nan 0.000 0.458 175 F N 0.066 119.973 119.950 -0.071 0.000 2.091 175 F HA -0.308 4.232 4.527 0.023 0.000 0.299 175 F C 1.602 177.282 175.800 -0.200 0.000 1.103 175 F CA 1.838 59.783 58.000 -0.092 0.000 1.228 175 F CB -0.233 38.625 39.000 -0.237 0.000 0.984 175 F HN 0.108 nan 8.300 nan 0.000 0.477 176 Y N 0.118 120.604 120.300 0.310 0.000 2.286 176 Y HA -0.100 4.464 4.550 0.023 0.000 0.293 176 Y C 2.449 178.328 175.900 -0.035 0.000 1.124 176 Y CA 1.136 59.339 58.100 0.173 0.000 1.178 176 Y CB -0.863 37.706 38.460 0.182 0.000 1.010 176 Y HN -0.048 nan 8.280 nan 0.000 0.536 177 K N 1.280 121.726 120.400 0.077 0.000 2.032 177 K HA -0.213 4.121 4.320 0.023 0.000 0.209 177 K C 1.747 178.243 176.600 -0.173 0.000 1.048 177 K CA 1.700 57.969 56.287 -0.030 0.000 0.927 177 K CB -0.180 32.303 32.500 -0.029 0.000 0.712 177 K HN 0.308 nan 8.250 nan 0.000 0.441 178 K N -0.279 119.897 120.400 -0.372 0.000 2.062 178 K HA -0.007 4.327 4.320 0.023 0.000 0.205 178 K C 2.185 178.350 176.600 -0.725 0.000 1.051 178 K CA 0.929 56.820 56.287 -0.659 0.000 0.941 178 K CB -0.148 31.677 32.500 -1.125 0.000 0.719 178 K HN 0.164 nan 8.250 nan 0.000 0.440 179 A N 1.784 124.161 122.820 -0.739 0.000 1.873 179 A HA -0.242 4.092 4.320 0.023 0.000 0.218 179 A C 2.029 179.518 177.584 -0.160 0.000 1.193 179 A CA 1.669 53.492 52.037 -0.356 0.000 0.629 179 A CB -0.446 18.463 19.000 -0.152 0.000 0.826 179 A HN 0.191 nan 8.150 nan 0.000 0.447 180 E N -0.212 119.934 120.200 -0.090 0.000 2.058 180 E HA -0.230 4.134 4.350 0.023 0.000 0.194 180 E C 1.795 178.349 176.600 -0.077 0.000 0.997 180 E CA 1.589 57.963 56.400 -0.044 0.000 0.801 180 E CB -0.474 29.221 29.700 -0.008 0.000 0.746 180 E HN 0.674 nan 8.360 nan 0.000 0.450 181 D N 0.482 120.812 120.400 -0.118 0.000 2.116 181 D HA -0.160 4.494 4.640 0.023 0.000 0.193 181 D C 2.068 178.310 176.300 -0.095 0.000 0.998 181 D CA 1.065 55.002 54.000 -0.106 0.000 0.836 181 D CB -0.255 40.465 40.800 -0.133 0.000 0.951 181 D HN 0.129 nan 8.370 nan 0.000 0.449 182 L N -0.383 120.765 121.223 -0.126 0.000 2.376 182 L HA -0.045 4.309 4.340 0.023 0.000 0.219 182 L C 2.486 179.309 176.870 -0.078 0.000 1.133 182 L CA 0.642 55.427 54.840 -0.091 0.000 0.816 182 L CB -0.325 41.679 42.059 -0.092 0.000 0.933 182 L HN 0.081 nan 8.230 nan 0.000 0.449 183 K N 0.357 120.713 120.400 -0.074 0.000 2.044 183 K HA -0.103 4.230 4.320 0.023 0.000 0.204 183 K C 2.061 178.639 176.600 -0.037 0.000 1.049 183 K CA 0.806 57.062 56.287 -0.051 0.000 0.945 183 K CB 0.244 32.725 32.500 -0.032 0.000 0.724 183 K HN -0.013 nan 8.250 nan 0.000 0.440 184 K N 0.761 121.140 120.400 -0.035 0.000 2.288 184 K HA -0.053 4.281 4.320 0.023 0.000 0.201 184 K C 1.829 178.413 176.600 -0.026 0.000 1.048 184 K CA 0.948 57.219 56.287 -0.027 0.000 0.956 184 K CB 0.040 32.525 32.500 -0.026 0.000 0.746 184 K HN 0.238 nan 8.250 nan 0.000 0.461 185 R N -0.396 120.084 120.500 -0.032 0.000 2.310 185 R HA 0.046 4.400 4.340 0.023 0.000 0.202 185 R C 1.027 177.313 176.300 -0.024 0.000 0.933 185 R CA 0.563 56.647 56.100 -0.027 0.000 1.054 185 R CB 0.202 30.485 30.300 -0.029 0.000 0.985 185 R HN 0.300 nan 8.270 nan 0.000 0.489 186 G N 1.051 109.836 108.800 -0.027 0.000 2.179 186 G HA2 -0.243 3.731 3.960 0.023 0.000 0.260 186 G HA3 -0.243 3.731 3.960 0.023 0.000 0.260 186 G C 0.825 175.709 174.900 -0.027 0.000 0.977 186 G CA 0.142 45.228 45.100 -0.023 0.000 0.641 186 G HN 0.210 nan 8.290 nan 0.000 0.533 187 I N -0.907 119.643 120.570 -0.032 0.000 2.439 187 I HA 0.245 4.429 4.170 0.023 0.000 0.251 187 I C 1.143 177.224 176.117 -0.061 0.000 1.139 187 I CA 0.980 62.261 61.300 -0.031 0.000 1.438 187 I CB -0.587 37.402 38.000 -0.018 0.000 1.085 187 I HN 0.270 nan 8.210 nan 0.000 0.427 188 L N -0.070 121.099 121.223 -0.089 0.000 2.401 188 L HA 0.416 4.769 4.340 0.023 0.000 0.266 188 L C 0.004 176.811 176.870 -0.104 0.000 0.991 188 L CA -0.213 54.535 54.840 -0.153 0.000 0.818 188 L CB 2.006 43.904 42.059 -0.268 0.000 1.321 188 L HN 0.124 nan 8.230 nan 0.000 0.413 189 T N -1.924 112.574 114.554 -0.094 0.000 2.932 189 T HA 0.356 4.720 4.350 0.023 0.000 0.289 189 T C 0.555 175.244 174.700 -0.019 0.000 1.039 189 T CA -0.711 61.364 62.100 -0.041 0.000 1.024 189 T CB 1.302 70.159 68.868 -0.019 0.000 1.090 189 T HN 0.538 nan 8.240 nan 0.000 0.496 190 D N 0.608 121.015 120.400 0.012 0.000 2.203 190 D HA -0.132 4.522 4.640 0.023 0.000 0.199 190 D C 1.638 177.977 176.300 0.065 0.000 0.997 190 D CA 1.475 55.503 54.000 0.046 0.000 0.863 190 D CB 0.114 40.941 40.800 0.044 0.000 0.928 190 D HN 0.654 nan 8.370 nan 0.000 0.458 191 E N 0.696 120.926 120.200 0.050 0.000 2.106 191 E HA -0.111 4.252 4.350 0.023 0.000 0.192 191 E C 1.682 178.340 176.600 0.095 0.000 0.984 191 E CA 0.773 57.211 56.400 0.064 0.000 0.806 191 E CB -0.109 29.619 29.700 0.047 0.000 0.750 191 E HN 0.300 nan 8.360 nan 0.000 0.458 192 D N 0.254 120.700 120.400 0.077 0.000 2.084 192 D HA -0.124 4.529 4.640 0.023 0.000 0.196 192 D C 2.064 178.547 176.300 0.306 0.000 0.985 192 D CA 0.856 54.937 54.000 0.136 0.000 0.826 192 D CB -0.367 40.403 40.800 -0.050 0.000 0.978 192 D HN 0.262 nan 8.370 nan 0.000 0.456 193 I N -0.113 120.574 120.570 0.195 0.000 2.756 193 I HA -0.128 4.056 4.170 0.023 0.000 0.262 193 I C 1.919 178.254 176.117 0.363 0.000 1.225 193 I CA 0.813 62.354 61.300 0.401 0.000 1.472 193 I CB 0.128 38.288 38.000 0.268 0.000 1.094 193 I HN -0.160 nan 8.210 nan 0.000 0.454 194 A N 1.357 124.321 122.820 0.239 0.000 1.968 194 A HA -0.082 4.252 4.320 0.023 0.000 0.217 194 A C 1.445 179.129 177.584 0.165 0.000 1.169 194 A CA 1.352 53.498 52.037 0.182 0.000 0.638 194 A CB -0.408 18.667 19.000 0.125 0.000 0.812 194 A HN 0.599 nan 8.150 nan 0.000 0.446 195 N N 0.181 118.990 118.700 0.183 0.000 2.321 195 N HA 0.342 5.095 4.740 0.023 0.000 0.242 195 N C 0.028 175.619 175.510 0.135 0.000 1.141 195 N CA 0.486 53.618 53.050 0.137 0.000 0.864 195 N CB 0.208 38.761 38.487 0.111 0.000 1.100 195 N HN 0.410 nan 8.380 nan 0.000 0.510 196 A N 0.667 123.593 122.820 0.177 0.000 2.540 196 A HA -0.010 4.324 4.320 0.023 0.000 0.239 196 A C -0.079 177.440 177.584 -0.109 0.000 1.061 196 A CA 0.256 52.271 52.037 -0.038 0.000 0.758 196 A CB -0.235 18.849 19.000 0.140 0.000 0.991 196 A HN 0.487 nan 8.150 nan 0.000 0.502 197 H N 1.779 120.625 119.070 -0.373 0.000 2.556 197 H HA 0.596 5.166 4.556 0.023 0.000 0.310 197 H C -0.748 174.398 175.328 -0.302 0.000 1.057 197 H CA -0.512 55.375 56.048 -0.269 0.000 1.264 197 H CB 0.397 30.012 29.762 -0.245 0.000 1.404 197 H HN 0.500 nan 8.280 nan 0.000 0.462 198 I N 5.946 126.170 120.570 -0.577 0.000 2.362 198 I HA 0.287 4.471 4.170 0.023 0.000 0.289 198 I C -0.509 175.403 176.117 -0.342 0.000 0.994 198 I CA -0.530 60.542 61.300 -0.379 0.000 1.158 198 I CB 1.366 39.251 38.000 -0.192 0.000 1.315 198 I HN 0.695 nan 8.210 nan 0.000 0.451 199 E N 4.707 124.786 120.200 -0.202 0.000 2.393 199 E HA 0.342 4.706 4.350 0.023 0.000 0.273 199 E C -0.995 175.667 176.600 0.102 0.000 0.918 199 E CA -1.042 55.367 56.400 0.015 0.000 0.773 199 E CB 1.646 31.328 29.700 -0.030 0.000 1.275 199 E HN 0.529 nan 8.360 nan 0.000 0.451 200 E N 1.463 121.815 120.200 0.255 0.000 2.652 200 E HA -0.149 4.214 4.350 0.023 0.000 0.255 200 E C -1.248 175.411 176.600 0.097 0.000 0.952 200 E CA -0.020 56.509 56.400 0.215 0.000 0.947 200 E CB 0.308 30.131 29.700 0.205 0.000 0.912 200 E HN 0.542 nan 8.360 nan 0.000 0.489 201 Y N 4.977 125.270 120.300 -0.011 0.000 2.587 201 Y HA 0.160 4.724 4.550 0.023 0.000 0.344 201 Y C -0.598 175.302 175.900 -0.000 0.000 1.061 201 Y CA -0.446 57.633 58.100 -0.034 0.000 1.370 201 Y CB 0.530 38.966 38.460 -0.040 0.000 1.163 201 Y HN 0.256 nan 8.280 nan 0.000 0.527 202 V N 7.632 127.439 119.914 -0.178 0.000 2.461 202 V HA 0.142 4.276 4.120 0.023 0.000 0.275 202 V C -0.363 175.724 176.094 -0.012 0.000 1.047 202 V CA -0.729 61.550 62.300 -0.036 0.000 0.955 202 V CB 1.134 32.940 31.823 -0.028 0.000 0.988 202 V HN 0.525 nan 8.190 nan 0.000 0.471 203 V N 5.506 125.502 119.914 0.136 0.000 2.304 203 V HA 0.844 4.978 4.120 0.023 0.000 0.269 203 V C 0.678 176.842 176.094 0.118 0.000 1.036 203 V CA 0.467 62.875 62.300 0.181 0.000 0.840 203 V CB 0.275 32.220 31.823 0.204 0.000 1.036 203 V HN 1.088 nan 8.190 nan 0.000 0.466 204 G N 3.301 112.160 108.800 0.098 0.000 2.570 204 G HA2 0.585 4.558 3.960 0.023 0.000 0.310 204 G HA3 0.585 4.558 3.960 0.023 0.000 0.310 204 G C -0.564 174.386 174.900 0.083 0.000 1.266 204 G CA -0.051 45.109 45.100 0.101 0.000 0.825 204 G HN 0.515 nan 8.290 nan 0.000 0.483 205 T N -0.905 113.711 114.554 0.103 0.000 2.799 205 T HA 0.468 4.832 4.350 0.023 0.000 0.286 205 T C 0.058 174.721 174.700 -0.062 0.000 0.973 205 T CA -0.685 61.414 62.100 -0.002 0.000 1.035 205 T CB 1.444 70.315 68.868 0.006 0.000 0.932 205 T HN 0.560 nan 8.240 nan 0.000 0.469 206 N N 2.356 120.955 118.700 -0.168 0.000 2.470 206 N HA 0.230 4.984 4.740 0.023 0.000 0.268 206 N C -1.484 173.797 175.510 -0.382 0.000 1.136 206 N CA -0.412 52.583 53.050 -0.090 0.000 0.961 206 N CB 0.294 38.789 38.487 0.013 0.000 1.067 206 N HN 0.497 nan 8.380 nan 0.000 0.468 207 F N 3.273 123.273 119.950 0.084 0.000 2.577 207 F HA 0.302 4.842 4.527 0.022 0.000 0.344 207 F C -0.135 175.650 175.800 -0.025 0.000 1.145 207 F CA -0.869 57.145 58.000 0.024 0.000 0.996 207 F CB 0.956 39.953 39.000 -0.006 0.000 1.248 207 F HN 0.344 nan 8.300 nan 0.000 0.447 208 C N 5.292 124.643 119.300 0.085 0.000 2.322 208 C HA 0.513 4.987 4.460 0.023 0.000 0.343 208 C C 0.550 175.362 174.990 -0.297 0.000 1.190 208 C CA -0.949 58.017 59.018 -0.087 0.000 1.704 208 C CB -1.357 26.357 27.740 -0.044 0.000 2.293 208 C HN 0.556 nan 8.230 nan 0.000 0.523 209 I N 4.876 125.255 120.570 -0.318 0.000 2.315 209 I HA 0.215 4.399 4.170 0.023 0.000 0.291 209 I C 0.276 176.047 176.117 -0.575 0.000 1.006 209 I CA 0.031 61.067 61.300 -0.440 0.000 1.265 209 I CB 0.405 38.159 38.000 -0.410 0.000 1.387 209 I HN 0.603 nan 8.210 nan 0.000 0.475 210 H N 6.973 125.874 119.070 -0.281 0.000 2.640 210 H HA 0.329 4.900 4.556 0.024 0.000 0.297 210 H C -0.954 174.175 175.328 -0.332 0.000 1.073 210 H CA -0.293 55.671 56.048 -0.141 0.000 1.305 210 H CB 0.519 30.357 29.762 0.126 0.000 1.404 210 H HN 0.449 nan 8.280 nan 0.000 0.459 211 Y N 1.486 121.588 120.300 -0.330 0.000 2.568 211 Y HA 0.333 4.897 4.550 0.024 0.000 0.327 211 Y C -0.281 175.478 175.900 -0.235 0.000 1.163 211 Y CA -1.036 56.776 58.100 -0.479 0.000 1.219 211 Y CB 1.624 39.378 38.460 -1.177 0.000 1.308 211 Y HN 0.454 nan 8.280 nan 0.000 0.503 212 F N 1.704 121.661 119.950 0.012 0.000 2.562 212 F HA 0.342 4.887 4.527 0.029 0.000 0.319 212 F C -1.632 174.325 175.800 0.261 0.000 1.154 212 F CA -1.184 56.898 58.000 0.137 0.000 0.931 212 F CB 0.757 39.820 39.000 0.104 0.000 1.198 212 F HN 0.427 nan 8.300 nan 0.000 0.444 213 Y N 5.282 125.522 120.300 -0.100 0.000 2.383 213 Y HA 0.433 4.998 4.550 0.024 0.000 0.344 213 Y C -0.275 175.517 175.900 -0.179 0.000 0.986 213 Y CA -0.353 57.753 58.100 0.011 0.000 1.175 213 Y CB 1.102 39.604 38.460 0.070 0.000 1.152 213 Y HN 0.506 nan 8.280 nan 0.000 0.511 214 S N 8.679 124.060 115.700 -0.532 0.000 2.410 214 S HA 0.335 4.819 4.470 0.023 0.000 0.304 214 S C -1.911 172.235 174.600 -0.757 0.000 1.095 214 S CA -1.660 56.350 58.200 -0.317 0.000 1.089 214 S CB 0.820 64.038 63.200 0.029 0.000 0.968 214 S HN 0.643 nan 8.310 nan 0.000 0.480 215 P HA -0.030 nan 4.420 nan 0.000 0.221 215 P C 1.307 178.537 177.300 -0.117 0.000 1.150 215 P CA 0.790 63.751 63.100 -0.232 0.000 0.800 215 P CB 0.035 31.715 31.700 -0.034 0.000 0.787 216 L N -0.650 120.528 121.223 -0.075 0.000 2.056 216 L HA -0.094 4.260 4.340 0.023 0.000 0.207 216 L C 2.074 178.922 176.870 -0.037 0.000 1.078 216 L CA 1.604 56.430 54.840 -0.024 0.000 0.749 216 L CB -0.818 41.251 42.059 0.016 0.000 0.901 216 L HN -0.025 nan 8.230 nan 0.000 0.433 217 K N -0.617 119.740 120.400 -0.071 0.000 2.367 217 K HA -0.003 4.330 4.320 0.023 0.000 0.194 217 K C -0.132 176.432 176.600 -0.059 0.000 1.027 217 K CA 0.047 56.304 56.287 -0.050 0.000 1.075 217 K CB 0.181 32.661 32.500 -0.033 0.000 0.845 217 K HN 0.039 nan 8.250 nan 0.000 0.529 218 D N 2.486 122.806 120.400 -0.134 0.000 2.803 218 D HA -0.201 4.453 4.640 0.023 0.000 0.233 218 D C -0.984 175.340 176.300 0.039 0.000 1.182 218 D CA 0.997 54.974 54.000 -0.040 0.000 0.726 218 D CB -0.726 40.126 40.800 0.087 0.000 0.987 218 D HN 0.366 nan 8.370 nan 0.000 0.412 219 E N -0.086 120.055 120.200 -0.099 0.000 2.321 219 E HA 0.443 4.806 4.350 0.023 0.000 0.278 219 E C -1.170 175.557 176.600 0.212 0.000 0.902 219 E CA -0.977 55.485 56.400 0.103 0.000 0.758 219 E CB 1.659 31.400 29.700 0.068 0.000 1.213 219 E HN -0.006 nan 8.360 nan 0.000 0.426 220 V N 3.741 123.883 119.914 0.380 0.000 2.383 220 V HA 0.272 4.406 4.120 0.023 0.000 0.275 220 V C -0.327 176.052 176.094 0.475 0.000 1.036 220 V CA -0.237 62.350 62.300 0.478 0.000 0.889 220 V CB 1.204 33.321 31.823 0.490 0.000 0.985 220 V HN 0.606 nan 8.190 nan 0.000 0.459 221 E N 3.669 124.128 120.200 0.432 0.000 2.207 221 E HA 0.537 4.901 4.350 0.023 0.000 0.270 221 E C -1.029 175.755 176.600 0.307 0.000 0.927 221 E CA -1.007 55.649 56.400 0.427 0.000 0.799 221 E CB 2.592 32.428 29.700 0.227 0.000 1.172 221 E HN 0.466 nan 8.360 nan 0.000 0.404 222 L N 3.789 125.158 121.223 0.243 0.000 2.264 222 L HA 0.138 4.492 4.340 0.023 0.000 0.289 222 L C -0.298 176.586 176.870 0.023 0.000 1.044 222 L CA 0.052 54.779 54.840 -0.187 0.000 0.807 222 L CB 0.504 42.167 42.059 -0.660 0.000 1.192 222 L HN 0.646 nan 8.230 nan 0.000 0.425 223 L N 4.252 125.444 121.223 -0.052 0.000 2.425 223 L HA 0.553 4.906 4.340 0.023 0.000 0.215 223 L C 0.925 177.624 176.870 -0.284 0.000 1.065 223 L CA 1.015 55.881 54.840 0.044 0.000 0.842 223 L CB -0.440 41.740 42.059 0.202 0.000 1.033 223 L HN 0.829 nan 8.230 nan 0.000 0.474 224 G N -0.727 107.843 108.800 -0.382 0.000 2.315 224 G HA2 0.415 4.389 3.960 0.023 0.000 0.294 224 G HA3 0.415 4.389 3.960 0.023 0.000 0.294 224 G C -1.494 173.323 174.900 -0.139 0.000 1.300 224 G CA -0.651 44.121 45.100 -0.546 0.000 0.843 224 G HN -0.114 nan 8.290 nan 0.000 0.527 225 M N 0.949 120.559 119.600 0.018 0.000 2.465 225 M HA 0.421 4.914 4.480 0.023 0.000 0.284 225 M C -1.879 174.566 176.300 0.242 0.000 1.212 225 M CA -0.869 54.545 55.300 0.189 0.000 0.910 225 M CB 3.011 35.708 32.600 0.161 0.000 1.725 225 M HN 0.840 nan 8.290 nan 0.000 0.477 226 D N 1.343 121.907 120.400 0.273 0.000 2.552 226 D HA 0.569 5.223 4.640 0.023 0.000 0.239 226 D C -1.645 174.720 176.300 0.108 0.000 1.139 226 D CA -0.769 53.350 54.000 0.198 0.000 0.914 226 D CB 2.434 43.388 40.800 0.257 0.000 1.461 226 D HN 0.658 nan 8.370 nan 0.000 0.462 227 K N 0.165 120.592 120.400 0.045 0.000 2.207 227 K HA 0.527 4.861 4.320 0.023 0.000 0.255 227 K C -0.173 176.475 176.600 0.080 0.000 0.941 227 K CA -0.995 55.301 56.287 0.015 0.000 0.825 227 K CB 2.063 34.512 32.500 -0.086 0.000 1.119 227 K HN 0.108 nan 8.250 nan 0.000 0.430 228 R N 1.555 122.128 120.500 0.122 0.000 2.641 228 R HA 0.101 4.455 4.340 0.023 0.000 0.269 228 R C -0.808 175.623 176.300 0.219 0.000 1.074 228 R CA -0.333 55.867 56.100 0.166 0.000 1.133 228 R CB -0.119 30.288 30.300 0.178 0.000 1.029 228 R HN 0.680 nan 8.270 nan 0.000 0.488 229 Y N 1.324 121.649 120.300 0.042 0.000 2.447 229 Y HA 0.283 4.848 4.550 0.024 0.000 0.325 229 Y C -0.655 175.255 175.900 0.017 0.000 0.976 229 Y CA -0.919 57.194 58.100 0.021 0.000 1.280 229 Y CB 0.819 39.288 38.460 0.016 0.000 1.104 229 Y HN 0.548 nan 8.280 nan 0.000 0.486 230 E N 2.194 122.360 120.200 -0.058 0.000 2.212 230 E HA 0.540 4.904 4.350 0.023 0.000 0.268 230 E C -1.066 175.396 176.600 -0.230 0.000 0.902 230 E CA -0.947 55.390 56.400 -0.105 0.000 0.779 230 E CB 2.106 31.800 29.700 -0.010 0.000 1.172 230 E HN 0.380 nan 8.360 nan 0.000 0.409 231 S N 1.141 116.719 115.700 -0.202 0.000 2.482 231 S HA 0.180 4.664 4.470 0.023 0.000 0.303 231 S C 0.214 174.702 174.600 -0.187 0.000 1.091 231 S CA -0.747 57.328 58.200 -0.208 0.000 1.057 231 S CB 0.544 63.639 63.200 -0.175 0.000 1.031 231 S HN 0.640 nan 8.310 nan 0.000 0.485 232 N N 4.278 122.857 118.700 -0.202 0.000 2.336 232 N HA -0.011 4.743 4.740 0.023 0.000 0.189 232 N C 1.249 176.624 175.510 -0.225 0.000 1.113 232 N CA 0.082 53.020 53.050 -0.186 0.000 0.858 232 N CB -0.414 37.995 38.487 -0.130 0.000 0.970 232 N HN 0.523 nan 8.380 nan 0.000 0.471 233 I N 1.563 121.930 120.570 -0.339 0.000 2.151 233 I HA -0.278 3.906 4.170 0.023 0.000 0.243 233 I C 1.018 177.019 176.117 -0.193 0.000 1.080 233 I CA 1.740 62.826 61.300 -0.357 0.000 1.339 233 I CB -0.397 37.200 38.000 -0.673 0.000 1.039 233 I HN 0.057 nan 8.210 nan 0.000 0.409 234 D N 0.069 120.363 120.400 -0.177 0.000 2.264 234 D HA -0.065 4.589 4.640 0.023 0.000 0.208 234 D C 2.118 178.366 176.300 -0.086 0.000 0.966 234 D CA 1.237 55.181 54.000 -0.093 0.000 0.864 234 D CB -0.293 40.459 40.800 -0.082 0.000 0.933 234 D HN 0.581 nan 8.370 nan 0.000 0.499 235 G N 0.806 109.526 108.800 -0.133 0.000 2.426 235 G HA2 -0.147 3.827 3.960 0.023 0.000 0.214 235 G HA3 -0.147 3.827 3.960 0.023 0.000 0.214 235 G C 1.579 176.441 174.900 -0.064 0.000 1.156 235 G CA 0.050 45.096 45.100 -0.090 0.000 0.802 235 G HN 0.185 nan 8.290 nan 0.000 0.534 236 L N 1.823 122.997 121.223 -0.081 0.000 1.989 236 L HA -0.072 4.282 4.340 0.023 0.000 0.211 236 L C 2.841 179.689 176.870 -0.037 0.000 1.071 236 L CA 2.272 57.075 54.840 -0.062 0.000 0.749 236 L CB -0.665 41.345 42.059 -0.080 0.000 0.890 236 L HN 0.212 nan 8.230 nan 0.000 0.431 237 V N -2.563 117.331 119.914 -0.033 0.000 3.444 237 V HA -0.035 4.099 4.120 0.023 0.000 0.271 237 V C 2.266 178.360 176.094 0.000 0.000 1.188 237 V CA 1.283 63.577 62.300 -0.009 0.000 1.168 237 V CB -1.273 30.553 31.823 0.004 0.000 0.810 237 V HN 0.530 nan 8.190 nan 0.000 0.500 238 R N -0.001 120.497 120.500 -0.004 0.000 2.334 238 R HA 0.412 4.766 4.340 0.023 0.000 0.216 238 R C 0.315 176.615 176.300 0.000 0.000 0.905 238 R CA -0.188 55.915 56.100 0.006 0.000 1.064 238 R CB 0.094 30.402 30.300 0.013 0.000 1.046 238 R HN 0.547 nan 8.270 nan 0.000 0.508 239 I N 2.805 123.371 120.570 -0.007 0.000 2.365 239 I HA 0.249 4.432 4.170 0.023 0.000 0.291 239 I C -2.069 174.046 176.117 -0.004 0.000 1.004 239 I CA -2.523 58.772 61.300 -0.007 0.000 1.311 239 I CB 1.369 39.362 38.000 -0.013 0.000 1.401 239 I HN -0.131 nan 8.210 nan 0.000 0.491 240 P HA -0.024 nan 4.420 nan 0.000 0.267 240 P C 0.401 177.699 177.300 -0.002 0.000 1.200 240 P CA 0.037 63.136 63.100 -0.001 0.000 0.772 240 P CB 0.778 32.478 31.700 -0.000 0.000 0.855 241 A N 3.995 126.814 122.820 -0.001 0.000 1.917 241 A HA -0.277 4.057 4.320 0.023 0.000 0.219 241 A C 1.881 179.463 177.584 -0.004 0.000 1.182 241 A CA 1.859 53.895 52.037 -0.003 0.000 0.633 241 A CB -1.041 17.958 19.000 -0.002 0.000 0.819 241 A HN 0.550 nan 8.150 nan 0.000 0.448 242 K N -0.458 119.940 120.400 -0.003 0.000 2.103 242 K HA -0.149 4.184 4.320 0.023 0.000 0.207 242 K C 1.443 178.040 176.600 -0.005 0.000 1.048 242 K CA 1.537 57.822 56.287 -0.004 0.000 0.930 242 K CB -0.195 32.303 32.500 -0.003 0.000 0.716 242 K HN 0.527 nan 8.250 nan 0.000 0.444 243 D N 0.475 120.872 120.400 -0.005 0.000 2.194 243 D HA -0.108 4.546 4.640 0.023 0.000 0.204 243 D C 1.924 178.219 176.300 -0.008 0.000 0.964 243 D CA 0.867 54.863 54.000 -0.007 0.000 0.846 243 D CB 0.060 40.856 40.800 -0.006 0.000 0.962 243 D HN 0.277 nan 8.370 nan 0.000 0.490 244 Q N 0.470 120.265 119.800 -0.009 0.000 2.096 244 Q HA -0.086 4.267 4.340 0.023 0.000 0.204 244 Q C 2.517 178.511 176.000 -0.011 0.000 0.982 244 Q CA 0.791 56.588 55.803 -0.011 0.000 0.850 244 Q CB -0.086 28.646 28.738 -0.010 0.000 0.901 244 Q HN 0.315 nan 8.270 nan 0.000 0.422 245 L N 0.451 121.668 121.223 -0.009 0.000 2.191 245 L HA -0.186 4.167 4.340 0.023 0.000 0.212 245 L C 1.673 178.537 176.870 -0.010 0.000 1.103 245 L CA 1.066 55.900 54.840 -0.009 0.000 0.769 245 L CB -0.331 41.723 42.059 -0.008 0.000 0.908 245 L HN 0.253 nan 8.230 nan 0.000 0.438 246 E N -0.470 119.725 120.200 -0.009 0.000 2.502 246 E HA 0.078 4.442 4.350 0.023 0.000 0.194 246 E C 0.367 176.961 176.600 -0.010 0.000 1.062 246 E CA 0.055 56.449 56.400 -0.009 0.000 0.867 246 E CB 0.240 29.935 29.700 -0.008 0.000 0.888 246 E HN 0.451 nan 8.360 nan 0.000 0.510 247 M N 0.608 120.201 119.600 -0.012 0.000 2.537 247 M HA 0.281 4.775 4.480 0.023 0.000 0.324 247 M C -0.291 176.000 176.300 -0.014 0.000 1.187 247 M CA -0.700 54.592 55.300 -0.013 0.000 0.993 247 M CB 1.397 33.988 32.600 -0.015 0.000 1.666 247 M HN -0.248 nan 8.290 nan 0.000 0.461 248 N N 3.105 121.796 118.700 -0.015 0.000 2.955 248 N HA 0.452 5.206 4.740 0.023 0.000 0.242 248 N C -1.527 173.972 175.510 -0.017 0.000 1.123 248 N CA 0.010 53.050 53.050 -0.017 0.000 0.949 248 N CB 0.906 39.383 38.487 -0.018 0.000 1.214 248 N HN 0.623 nan 8.380 nan 0.000 0.504 249 I N 0.930 121.490 120.570 -0.016 0.000 2.533 249 I HA 0.342 4.525 4.170 0.023 0.000 0.290 249 I C -1.125 174.987 176.117 -0.009 0.000 1.056 249 I CA -0.780 60.510 61.300 -0.016 0.000 1.057 249 I CB 1.646 39.633 38.000 -0.021 0.000 1.240 249 I HN 0.124 nan 8.210 nan 0.000 0.423 250 N N 8.172 126.872 118.700 -0.001 0.000 2.443 250 N HA 0.507 5.260 4.740 0.023 0.000 0.295 250 N C -2.617 172.906 175.510 0.022 0.000 1.076 250 N CA -1.191 51.875 53.050 0.026 0.000 0.919 250 N CB 1.042 39.556 38.487 0.044 0.000 1.176 250 N HN 0.381 nan 8.380 nan 0.000 0.487 251 P HA 0.087 nan 4.420 nan 0.000 0.271 251 P C -1.028 176.271 177.300 -0.002 0.000 1.218 251 P CA -0.229 62.848 63.100 -0.038 0.000 0.780 251 P CB 0.905 32.609 31.700 0.008 0.000 0.901 252 S N 1.241 116.832 115.700 -0.181 0.000 2.634 252 S HA 0.565 5.049 4.470 0.023 0.000 0.296 252 S C -0.884 173.491 174.600 -0.375 0.000 1.104 252 S CA -0.613 57.531 58.200 -0.093 0.000 0.920 252 S CB 1.237 64.409 63.200 -0.047 0.000 1.111 252 S HN 0.397 nan 8.310 nan 0.000 0.493 253 Y N 0.083 120.277 120.300 -0.178 0.000 2.578 253 Y HA 0.372 4.936 4.550 0.023 0.000 0.317 253 Y C -0.356 175.428 175.900 -0.193 0.000 0.940 253 Y CA -0.826 57.157 58.100 -0.195 0.000 1.174 253 Y CB 0.605 38.902 38.460 -0.272 0.000 1.198 253 Y HN 0.455 nan 8.280 nan 0.000 0.597 254 V N 2.443 122.319 119.914 -0.062 0.000 2.439 254 V HA -0.008 4.125 4.120 0.023 0.000 0.271 254 V C 0.522 176.605 176.094 -0.020 0.000 1.040 254 V CA -0.530 61.744 62.300 -0.042 0.000 1.002 254 V CB 0.493 32.289 31.823 -0.044 0.000 1.000 254 V HN 0.303 nan 8.190 nan 0.000 0.477 255 I N 6.020 126.601 120.570 0.019 0.000 2.662 255 I HA 0.048 4.232 4.170 0.023 0.000 0.285 255 I C 1.407 177.542 176.117 0.030 0.000 1.161 255 I CA 1.205 62.532 61.300 0.045 0.000 1.415 255 I CB 1.249 39.297 38.000 0.080 0.000 1.385 255 I HN 0.879 nan 8.210 nan 0.000 0.552 256 T N 2.692 117.260 114.554 0.023 0.000 2.975 256 T HA 0.641 5.005 4.350 0.023 0.000 0.261 256 T C 0.491 175.239 174.700 0.080 0.000 0.984 256 T CA 0.178 62.290 62.100 0.019 0.000 0.911 256 T CB -0.016 68.818 68.868 -0.056 0.000 1.127 256 T HN 0.894 nan 8.240 nan 0.000 0.514 257 G N 0.407 109.287 108.800 0.133 0.000 2.320 257 G HA2 0.449 4.422 3.960 0.023 0.000 0.296 257 G HA3 0.449 4.422 3.960 0.023 0.000 0.296 257 G C -2.410 172.602 174.900 0.188 0.000 1.306 257 G CA -0.992 44.210 45.100 0.171 0.000 0.836 257 G HN 0.282 nan 8.290 nan 0.000 0.517 258 N N -0.821 117.953 118.700 0.123 0.000 2.329 258 N HA 0.609 5.362 4.740 0.023 0.000 0.282 258 N C -1.414 174.099 175.510 0.005 0.000 1.198 258 N CA -0.565 52.536 53.050 0.086 0.000 0.790 258 N CB 2.867 41.407 38.487 0.089 0.000 1.579 258 N HN 0.422 nan 8.380 nan 0.000 0.475 259 I N 1.553 122.114 120.570 -0.016 0.000 2.545 259 I HA 0.357 4.541 4.170 0.023 0.000 0.292 259 I C -2.336 173.774 176.117 -0.011 0.000 1.040 259 I CA -2.188 59.068 61.300 -0.073 0.000 1.068 259 I CB 2.747 40.651 38.000 -0.160 0.000 1.251 259 I HN 0.190 nan 8.210 nan 0.000 0.424 260 P HA 0.186 nan 4.420 nan 0.000 0.271 260 P C -0.922 176.383 177.300 0.008 0.000 1.218 260 P CA -0.102 63.011 63.100 0.023 0.000 0.780 260 P CB 1.944 33.648 31.700 0.007 0.000 0.901 261 V N 2.843 122.785 119.914 0.047 0.000 3.120 261 V HA 0.546 4.679 4.120 0.023 0.000 0.303 261 V C -0.967 175.224 176.094 0.161 0.000 1.238 261 V CA -0.835 61.507 62.300 0.071 0.000 1.008 261 V CB 2.523 34.356 31.823 0.018 0.000 1.064 261 V HN 0.483 nan 8.190 nan 0.000 0.434 262 V N 3.557 123.583 119.914 0.186 0.000 2.864 262 V HA 0.727 4.861 4.120 0.023 0.000 0.314 262 V C -0.397 175.893 176.094 0.326 0.000 1.073 262 V CA -0.754 61.687 62.300 0.235 0.000 0.956 262 V CB 1.794 33.614 31.823 -0.004 0.000 1.023 262 V HN 0.919 nan 8.190 nan 0.000 0.435 263 I N 1.677 122.393 120.570 0.243 0.000 2.664 263 I HA 0.514 4.698 4.170 0.023 0.000 0.308 263 I C 0.801 176.931 176.117 0.021 0.000 0.984 263 I CA -1.069 60.215 61.300 -0.027 0.000 1.213 263 I CB 1.375 39.115 38.000 -0.432 0.000 1.379 263 I HN 0.936 nan 8.210 nan 0.000 0.501 264 R N 4.242 124.728 120.500 -0.024 0.000 2.502 264 R HA -0.084 4.269 4.340 0.023 0.000 0.292 264 R C 1.021 177.320 176.300 -0.002 0.000 0.998 264 R CA 0.464 56.566 56.100 0.004 0.000 1.056 264 R CB 0.457 30.756 30.300 -0.001 0.000 0.939 264 R HN 0.746 nan 8.270 nan 0.000 0.411 265 E N 2.057 122.274 120.200 0.028 0.000 2.110 265 E HA -0.193 4.171 4.350 0.023 0.000 0.193 265 E C 1.278 177.897 176.600 0.032 0.000 0.988 265 E CA 1.659 58.087 56.400 0.047 0.000 0.804 265 E CB 0.105 29.836 29.700 0.051 0.000 0.745 265 E HN 0.837 nan 8.360 nan 0.000 0.458 266 S N 0.127 115.838 115.700 0.018 0.000 2.493 266 S HA -0.116 4.367 4.470 0.023 0.000 0.243 266 S C 1.677 176.281 174.600 0.007 0.000 0.991 266 S CA 0.664 58.873 58.200 0.016 0.000 0.957 266 S CB -0.241 62.967 63.200 0.012 0.000 0.756 266 S HN 0.299 nan 8.310 nan 0.000 0.521 267 L N 0.034 121.248 121.223 -0.015 0.000 2.607 267 L HA 0.327 4.681 4.340 0.023 0.000 0.228 267 L C 1.855 178.704 176.870 -0.036 0.000 1.123 267 L CA 0.020 54.834 54.840 -0.044 0.000 0.890 267 L CB -0.241 41.751 42.059 -0.113 0.000 1.103 267 L HN 0.291 nan 8.230 nan 0.000 0.468 268 L N 0.373 121.603 121.223 0.012 0.000 2.093 268 L HA -0.099 4.255 4.340 0.023 0.000 0.208 268 L C -0.252 176.750 176.870 0.220 0.000 1.085 268 L CA 1.158 56.044 54.840 0.076 0.000 0.755 268 L CB -1.428 40.728 42.059 0.161 0.000 0.904 268 L HN 0.220 nan 8.230 nan 0.000 0.435 269 P HA -0.227 nan 4.420 nan 0.000 0.216 269 P C 1.520 178.904 177.300 0.140 0.000 1.150 269 P CA 1.309 64.502 63.100 0.156 0.000 0.837 269 P CB 0.033 31.779 31.700 0.077 0.000 0.786 270 Q N -0.236 119.610 119.800 0.077 0.000 2.046 270 Q HA -0.122 4.232 4.340 0.023 0.000 0.200 270 Q C 1.965 177.999 176.000 0.057 0.000 0.975 270 Q CA 1.511 57.344 55.803 0.051 0.000 0.836 270 Q CB -0.501 28.244 28.738 0.011 0.000 0.896 270 Q HN 0.001 nan 8.270 nan 0.000 0.428 271 V N 0.545 120.466 119.914 0.013 0.000 2.287 271 V HA -0.277 3.856 4.120 0.023 0.000 0.248 271 V C 2.017 178.150 176.094 0.066 0.000 1.053 271 V CA 2.008 64.284 62.300 -0.040 0.000 1.027 271 V CB -0.694 30.969 31.823 -0.266 0.000 0.646 271 V HN 0.353 nan 8.190 nan 0.000 0.447 272 F N 0.163 120.178 119.950 0.109 0.000 2.146 272 F HA -0.145 4.395 4.527 0.021 0.000 0.298 272 F C 2.520 178.388 175.800 0.113 0.000 1.096 272 F CA 1.820 59.913 58.000 0.157 0.000 1.275 272 F CB -0.294 38.762 39.000 0.093 0.000 1.008 272 F HN 0.141 nan 8.300 nan 0.000 0.480 273 E N 0.536 120.882 120.200 0.245 0.000 2.118 273 E HA -0.248 4.116 4.350 0.023 0.000 0.195 273 E C 2.044 178.688 176.600 0.073 0.000 0.992 273 E CA 1.697 58.176 56.400 0.131 0.000 0.804 273 E CB -0.301 29.451 29.700 0.087 0.000 0.741 273 E HN 0.367 nan 8.360 nan 0.000 0.458 274 M N -0.872 118.766 119.600 0.065 0.000 2.117 274 M HA -0.051 4.443 4.480 0.023 0.000 0.262 274 M C 2.306 178.557 176.300 -0.081 0.000 1.065 274 M CA 1.721 57.025 55.300 0.006 0.000 1.114 274 M CB -0.480 32.142 32.600 0.036 0.000 1.361 274 M HN 0.284 nan 8.290 nan 0.000 0.408 275 G N 0.125 108.846 108.800 -0.131 0.000 2.418 275 G HA2 -0.213 3.760 3.960 0.023 0.000 0.217 275 G HA3 -0.213 3.760 3.960 0.023 0.000 0.217 275 G C 1.033 175.899 174.900 -0.055 0.000 1.158 275 G CA 1.098 46.011 45.100 -0.312 0.000 0.771 275 G HN 0.333 nan 8.290 nan 0.000 0.545 276 D N 0.672 121.101 120.400 0.048 0.000 2.117 276 D HA -0.054 4.600 4.640 0.023 0.000 0.197 276 D C 2.500 178.769 176.300 -0.053 0.000 0.987 276 D CA 0.907 54.932 54.000 0.041 0.000 0.829 276 D CB -0.128 40.724 40.800 0.087 0.000 0.961 276 D HN 0.305 nan 8.370 nan 0.000 0.460 277 K N -0.011 120.353 120.400 -0.060 0.000 2.025 277 K HA -0.091 4.243 4.320 0.023 0.000 0.207 277 K C 2.082 178.590 176.600 -0.153 0.000 1.049 277 K CA 0.349 56.584 56.287 -0.087 0.000 0.933 277 K CB -0.253 32.211 32.500 -0.059 0.000 0.714 277 K HN 0.023 nan 8.250 nan 0.000 0.438 278 L N 1.140 122.244 121.223 -0.198 0.000 2.042 278 L HA -0.181 4.172 4.340 0.023 0.000 0.210 278 L C 2.021 178.652 176.870 -0.399 0.000 1.076 278 L CA 1.502 56.164 54.840 -0.296 0.000 0.749 278 L CB -0.293 41.542 42.059 -0.373 0.000 0.893 278 L HN -0.074 nan 8.230 nan 0.000 0.432 279 V N -0.343 119.320 119.914 -0.419 0.000 2.307 279 V HA -0.232 3.902 4.120 0.023 0.000 0.245 279 V C 2.736 178.599 176.094 -0.385 0.000 1.045 279 V CA 1.528 63.532 62.300 -0.492 0.000 1.024 279 V CB -0.912 30.637 31.823 -0.455 0.000 0.651 279 V HN 0.608 nan 8.190 nan 0.000 0.449 280 A N -0.190 122.475 122.820 -0.258 0.000 1.933 280 A HA -0.260 4.074 4.320 0.023 0.000 0.218 280 A C 2.199 179.665 177.584 -0.197 0.000 1.175 280 A CA 2.335 54.255 52.037 -0.195 0.000 0.628 280 A CB -0.430 18.496 19.000 -0.123 0.000 0.814 280 A HN 0.462 nan 8.150 nan 0.000 0.444 281 K N -0.008 120.271 120.400 -0.202 0.000 2.116 281 K HA 0.191 4.525 4.320 0.023 0.000 0.203 281 K C 1.909 178.357 176.600 -0.253 0.000 1.052 281 K CA 1.342 57.517 56.287 -0.188 0.000 0.952 281 K CB -0.523 31.887 32.500 -0.149 0.000 0.729 281 K HN 0.282 nan 8.250 nan 0.000 0.446 282 A N 0.789 123.414 122.820 -0.325 0.000 2.067 282 A HA -0.127 4.207 4.320 0.023 0.000 0.219 282 A C 1.837 179.189 177.584 -0.387 0.000 1.158 282 A CA 1.454 53.244 52.037 -0.412 0.000 0.661 282 A CB -0.373 18.352 19.000 -0.459 0.000 0.801 282 A HN 0.325 nan 8.150 nan 0.000 0.452 283 K N -0.208 119.994 120.400 -0.330 0.000 2.057 283 K HA -0.165 4.168 4.320 0.023 0.000 0.207 283 K C 1.939 178.404 176.600 -0.224 0.000 1.049 283 K CA 1.754 57.879 56.287 -0.271 0.000 0.931 283 K CB -0.156 32.202 32.500 -0.235 0.000 0.714 283 K HN 0.648 nan 8.250 nan 0.000 0.440 284 E N 0.579 120.656 120.200 -0.204 0.000 2.047 284 E HA -0.126 4.237 4.350 0.023 0.000 0.191 284 E C 2.019 178.507 176.600 -0.186 0.000 0.987 284 E CA 0.943 57.247 56.400 -0.161 0.000 0.799 284 E CB 0.023 29.647 29.700 -0.126 0.000 0.752 284 E HN 0.222 nan 8.360 nan 0.000 0.449 285 L N 0.216 121.278 121.223 -0.269 0.000 2.209 285 L HA 0.029 4.382 4.340 0.023 0.000 0.207 285 L C 0.571 177.147 176.870 -0.489 0.000 1.094 285 L CA 0.419 55.053 54.840 -0.343 0.000 0.790 285 L CB 0.415 42.200 42.059 -0.457 0.000 0.932 285 L HN -0.045 nan 8.230 nan 0.000 0.447 286 V N -0.881 118.709 119.914 -0.540 0.000 2.564 286 V HA 0.291 4.425 4.120 0.023 0.000 0.259 286 V C -2.607 173.287 176.094 -0.334 0.000 0.936 286 V CA -1.443 60.556 62.300 -0.503 0.000 0.867 286 V CB 0.498 31.841 31.823 -0.801 0.000 1.076 286 V HN -0.056 nan 8.190 nan 0.000 0.476 287 P HA 0.176 nan 4.420 nan 0.000 0.266 287 P C -1.754 175.450 177.300 -0.161 0.000 1.195 287 P CA -0.806 62.186 63.100 -0.181 0.000 0.768 287 P CB 0.409 32.031 31.700 -0.130 0.000 0.838 288 P HA 0.097 nan 4.420 nan 0.000 0.253 288 P C 0.641 177.812 177.300 -0.214 0.000 1.260 288 P CA 0.623 63.632 63.100 -0.152 0.000 0.800 288 P CB -0.062 31.574 31.700 -0.107 0.000 1.162 289 G N 0.498 109.138 108.800 -0.266 0.000 2.464 289 G HA2 -0.154 3.820 3.960 0.023 0.000 0.216 289 G HA3 -0.154 3.820 3.960 0.023 0.000 0.216 289 G C -0.555 174.141 174.900 -0.339 0.000 1.186 289 G CA -0.657 44.233 45.100 -0.349 0.000 1.010 289 G HN 0.019 nan 8.290 nan 0.000 0.585 290 M N 0.812 120.161 119.600 -0.417 0.000 2.217 290 M HA 0.453 4.947 4.480 0.023 0.000 0.354 290 M C -0.131 176.068 176.300 -0.169 0.000 1.225 290 M CA 0.143 55.239 55.300 -0.339 0.000 1.137 290 M CB 0.549 32.833 32.600 -0.527 0.000 1.576 290 M HN 0.413 nan 8.290 nan 0.000 0.461 291 I N 2.500 122.994 120.570 -0.127 0.000 2.439 291 I HA 0.516 4.700 4.170 0.023 0.000 0.283 291 I C 0.754 176.716 176.117 -0.258 0.000 1.023 291 I CA 0.091 61.293 61.300 -0.163 0.000 1.100 291 I CB 0.561 38.379 38.000 -0.303 0.000 1.238 291 I HN 0.975 nan 8.210 nan 0.000 0.445 292 G N 9.127 117.697 108.800 -0.383 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 -2.846 171.837 174.900 -0.361 0.000 1.170 292 G CA -0.709 43.970 45.100 -0.702 0.000 0.944 292 G HN 0.409 nan 8.290 nan 0.000 0.567 293 P HA 0.536 nan 4.420 nan 0.000 0.276 293 P C -0.733 176.767 177.300 0.334 0.000 1.235 293 P CA 0.464 63.742 63.100 0.296 0.000 0.772 293 P CB 0.332 32.264 31.700 0.386 0.000 0.871 294 F N 1.524 121.602 119.950 0.214 0.000 2.631 294 F HA 0.654 5.196 4.527 0.025 0.000 0.308 294 F C -1.772 174.182 175.800 0.257 0.000 1.097 294 F CA -1.265 56.838 58.000 0.173 0.000 0.952 294 F CB 0.825 39.857 39.000 0.053 0.000 1.307 294 F HN 0.425 nan 8.300 nan 0.000 0.450 295 C N 4.324 123.830 119.300 0.343 0.000 2.441 295 C HA 0.780 5.254 4.460 0.023 0.000 0.318 295 C C -0.972 174.128 174.990 0.185 0.000 1.222 295 C CA -0.733 58.391 59.018 0.178 0.000 1.474 295 C CB 0.756 28.561 27.740 0.109 0.000 2.125 295 C HN 0.907 nan 8.230 nan 0.000 0.479 296 L N 5.888 127.210 121.223 0.166 0.000 2.265 296 L HA 0.433 4.787 4.340 0.023 0.000 0.289 296 L C -0.133 176.683 176.870 -0.090 0.000 1.033 296 L CA -0.027 54.854 54.840 0.068 0.000 0.814 296 L CB 1.316 43.473 42.059 0.163 0.000 1.203 296 L HN 0.703 nan 8.230 nan 0.000 0.423 297 Q N 2.936 122.583 119.800 -0.254 0.000 2.390 297 Q HA 0.345 4.699 4.340 0.023 0.000 0.249 297 Q C -0.341 175.258 176.000 -0.668 0.000 0.996 297 Q CA -0.302 55.222 55.803 -0.465 0.000 0.899 297 Q CB 1.562 29.893 28.738 -0.677 0.000 1.216 297 Q HN 0.714 nan 8.270 nan 0.000 0.465 298 S N 2.329 117.927 115.700 -0.169 0.000 2.671 298 S HA 0.798 5.281 4.470 0.023 0.000 0.299 298 S C -0.781 174.020 174.600 0.336 0.000 1.116 298 S CA -0.914 57.327 58.200 0.068 0.000 0.912 298 S CB 1.259 64.507 63.200 0.081 0.000 1.130 298 S HN 0.465 nan 8.310 nan 0.000 0.501 299 L N 0.722 122.137 121.223 0.321 0.000 2.410 299 L HA 0.529 4.883 4.340 0.023 0.000 0.270 299 L C -0.882 176.125 176.870 0.228 0.000 0.983 299 L CA -0.743 54.260 54.840 0.271 0.000 0.822 299 L CB 1.996 44.167 42.059 0.187 0.000 1.285 299 L HN 0.939 nan 8.230 nan 0.000 0.409 300 C N 4.058 123.524 119.300 0.276 0.000 2.246 300 C HA 0.434 4.907 4.460 0.023 0.000 0.329 300 C C 0.410 175.499 174.990 0.164 0.000 1.221 300 C CA -0.951 58.203 59.018 0.226 0.000 1.697 300 C CB -0.765 27.164 27.740 0.316 0.000 2.312 300 C HN 0.896 nan 8.230 nan 0.000 0.509 301 N N 3.303 122.074 118.700 0.118 0.000 2.379 301 N HA 0.143 4.897 4.740 0.023 0.000 0.260 301 N C 0.870 176.432 175.510 0.087 0.000 1.254 301 N CA -0.224 52.885 53.050 0.098 0.000 0.958 301 N CB 0.262 38.799 38.487 0.083 0.000 1.208 301 N HN 0.754 nan 8.380 nan 0.000 0.532 302 E N -1.290 118.955 120.200 0.076 0.000 2.409 302 E HA -0.157 4.207 4.350 0.023 0.000 0.198 302 E C 0.044 176.677 176.600 0.055 0.000 1.024 302 E CA 0.782 57.222 56.400 0.066 0.000 0.861 302 E CB -0.399 29.336 29.700 0.059 0.000 0.788 302 E HN 0.457 nan 8.360 nan 0.000 0.521 303 N N 0.921 119.653 118.700 0.052 0.000 2.314 303 N HA 0.121 4.875 4.740 0.023 0.000 0.200 303 N C -0.014 175.520 175.510 0.039 0.000 1.135 303 N CA 0.210 53.285 53.050 0.042 0.000 0.835 303 N CB 0.346 38.856 38.487 0.039 0.000 0.989 303 N HN 0.218 nan 8.380 nan 0.000 0.478 304 L N 0.235 121.486 121.223 0.045 0.000 3.717 304 L HA -0.253 4.101 4.340 0.023 0.000 0.411 304 L C -0.806 176.079 176.870 0.026 0.000 1.233 304 L CA 0.799 55.659 54.840 0.035 0.000 0.917 304 L CB -1.716 40.356 42.059 0.023 0.000 1.902 304 L HN 0.183 nan 8.230 nan 0.000 0.894 305 E N 0.547 120.771 120.200 0.039 0.000 2.171 305 E HA 0.608 4.971 4.350 0.023 0.000 0.271 305 E C -0.349 176.281 176.600 0.050 0.000 0.916 305 E CA -0.834 55.587 56.400 0.036 0.000 0.774 305 E CB 2.034 31.757 29.700 0.038 0.000 1.128 305 E HN 0.166 nan 8.360 nan 0.000 0.403 306 L N 3.155 124.400 121.223 0.038 0.000 2.281 306 L HA 0.279 4.633 4.340 0.023 0.000 0.285 306 L C -0.652 176.258 176.870 0.066 0.000 1.074 306 L CA -0.705 54.170 54.840 0.057 0.000 0.817 306 L CB 0.817 42.891 42.059 0.024 0.000 1.168 306 L HN 0.271 nan 8.230 nan 0.000 0.434 307 V N 4.696 124.668 119.914 0.097 0.000 2.384 307 V HA 0.249 4.383 4.120 0.023 0.000 0.287 307 V C -0.026 176.138 176.094 0.117 0.000 1.020 307 V CA -0.725 61.633 62.300 0.097 0.000 0.850 307 V CB 1.937 33.823 31.823 0.106 0.000 0.987 307 V HN 0.489 nan 8.190 nan 0.000 0.436 308 V N 6.707 126.657 119.914 0.060 0.000 2.364 308 V HA 0.426 4.560 4.120 0.023 0.000 0.272 308 V C 0.516 176.618 176.094 0.012 0.000 1.036 308 V CA 0.028 62.317 62.300 -0.019 0.000 0.880 308 V CB 0.759 32.547 31.823 -0.059 0.000 0.991 308 V HN 0.783 nan 8.190 nan 0.000 0.460 309 F N 3.456 123.419 119.950 0.022 0.000 2.746 309 F HA 0.667 5.208 4.527 0.023 0.000 0.297 309 F C 0.514 176.322 175.800 0.014 0.000 1.113 309 F CA -0.229 57.776 58.000 0.009 0.000 1.367 309 F CB 0.180 39.172 39.000 -0.014 0.000 1.111 309 F HN 0.450 nan 8.300 nan 0.000 0.590 310 E N 0.867 120.804 120.200 -0.438 0.000 2.437 310 E HA 0.554 4.918 4.350 0.023 0.000 0.280 310 E C -1.155 175.319 176.600 -0.210 0.000 1.044 310 E CA -0.547 55.713 56.400 -0.234 0.000 0.826 310 E CB 2.660 32.270 29.700 -0.148 0.000 1.358 310 E HN 0.306 nan 8.360 nan 0.000 0.459 311 M N -1.614 117.943 119.600 -0.072 0.000 2.682 311 M HA 0.686 5.180 4.480 0.023 0.000 0.272 311 M C -1.401 174.933 176.300 0.056 0.000 1.232 311 M CA -0.595 54.701 55.300 -0.006 0.000 0.849 311 M CB 2.215 34.821 32.600 0.009 0.000 1.695 311 M HN 0.162 nan 8.290 nan 0.000 0.481 312 S N 0.104 115.874 115.700 0.115 0.000 2.568 312 S HA 0.859 5.343 4.470 0.023 0.000 0.293 312 S C 0.028 174.731 174.600 0.171 0.000 1.089 312 S CA -0.274 58.013 58.200 0.144 0.000 0.945 312 S CB 1.981 65.291 63.200 0.183 0.000 1.077 312 S HN 0.881 nan 8.310 nan 0.000 0.485 313 A N 0.864 123.766 122.820 0.136 0.000 2.390 313 A HA 0.398 4.732 4.320 0.023 0.000 0.232 313 A C 0.701 178.368 177.584 0.138 0.000 1.233 313 A CA 0.039 52.138 52.037 0.104 0.000 0.907 313 A CB -0.012 19.011 19.000 0.038 0.000 0.967 313 A HN 0.709 nan 8.150 nan 0.000 0.512 314 R N -2.157 118.450 120.500 0.177 0.000 3.212 314 R HA 0.673 5.027 4.340 0.023 0.000 0.240 314 R C -0.390 176.069 176.300 0.264 0.000 1.470 314 R CA -0.595 55.627 56.100 0.204 0.000 1.041 314 R CB -0.248 30.151 30.300 0.165 0.000 1.494 314 R HN 0.055 nan 8.270 nan 0.000 0.502 315 V N 2.012 122.096 119.914 0.284 0.000 2.572 315 V HA 0.128 4.261 4.120 0.023 0.000 0.291 315 V C -0.378 175.945 176.094 0.381 0.000 1.039 315 V CA 0.142 62.637 62.300 0.324 0.000 1.055 315 V CB 0.610 32.614 31.823 0.302 0.000 0.969 315 V HN 0.682 nan 8.190 nan 0.000 0.482 316 D N 4.530 125.156 120.400 0.377 0.000 2.225 316 D HA 0.246 4.900 4.640 0.023 0.000 0.249 316 D C 1.114 177.558 176.300 0.239 0.000 1.052 316 D CA 0.274 54.500 54.000 0.377 0.000 0.909 316 D CB 2.153 43.193 40.800 0.400 0.000 1.186 316 D HN 0.648 nan 8.370 nan 0.000 0.431 317 G N 2.295 111.145 108.800 0.083 0.000 2.479 317 G HA2 -0.214 3.760 3.960 0.023 0.000 0.220 317 G HA3 -0.214 3.760 3.960 0.023 0.000 0.220 317 G C 1.291 176.153 174.900 -0.063 0.000 1.115 317 G CA 0.810 45.768 45.100 -0.237 0.000 0.757 317 G HN 0.598 nan 8.290 nan 0.000 0.560 318 G N 0.473 109.337 108.800 0.107 0.000 2.559 318 G HA2 -0.061 3.913 3.960 0.023 0.000 0.216 318 G HA3 -0.061 3.913 3.960 0.023 0.000 0.216 318 G C 1.823 176.624 174.900 -0.164 0.000 1.126 318 G CA 1.602 46.775 45.100 0.121 0.000 0.778 318 G HN 0.532 nan 8.290 nan 0.000 0.543 319 T N -0.693 113.593 114.554 -0.447 0.000 2.977 319 T HA -0.112 4.252 4.350 0.023 0.000 0.271 319 T C 1.994 176.171 174.700 -0.871 0.000 1.105 319 T CA 1.005 62.604 62.100 -0.835 0.000 1.116 319 T CB -0.239 68.226 68.868 -0.672 0.000 0.878 319 T HN 0.162 nan 8.240 nan 0.000 0.509 320 N N 2.223 120.707 118.700 -0.359 0.000 2.364 320 N HA -0.077 4.676 4.740 0.023 0.000 0.183 320 N C 2.133 177.509 175.510 -0.223 0.000 1.022 320 N CA 1.416 54.320 53.050 -0.243 0.000 0.883 320 N CB -0.444 37.993 38.487 -0.083 0.000 0.965 320 N HN 0.764 nan 8.380 nan 0.000 0.438 321 S N 0.392 116.015 115.700 -0.129 0.000 2.447 321 S HA -0.107 4.377 4.470 0.023 0.000 0.233 321 S C 0.888 175.534 174.600 0.076 0.000 1.006 321 S CA 0.488 58.697 58.200 0.014 0.000 0.957 321 S CB -0.651 62.618 63.200 0.116 0.000 0.773 321 S HN 0.404 nan 8.310 nan 0.000 0.507 322 F N -0.449 119.401 119.950 -0.167 0.000 2.798 322 F HA 0.640 5.178 4.527 0.018 0.000 0.333 322 F C 0.836 176.511 175.800 -0.207 0.000 1.324 322 F CA -1.546 56.363 58.000 -0.152 0.000 1.183 322 F CB -0.474 38.462 39.000 -0.107 0.000 1.132 322 F HN -0.078 nan 8.300 nan 0.000 0.521 323 M N 0.957 120.372 119.600 -0.309 0.000 2.374 323 M HA -0.087 4.407 4.480 0.023 0.000 0.264 323 M C 1.073 177.294 176.300 -0.132 0.000 1.067 323 M CA 1.049 56.167 55.300 -0.303 0.000 1.103 323 M CB -0.255 32.216 32.600 -0.215 0.000 1.402 323 M HN 0.494 nan 8.290 nan 0.000 0.444 324 N N 0.553 119.218 118.700 -0.057 0.000 2.279 324 N HA 0.238 4.992 4.740 0.023 0.000 0.226 324 N C 0.329 175.869 175.510 0.050 0.000 1.126 324 N CA 0.638 53.684 53.050 -0.006 0.000 0.846 324 N CB -0.101 38.381 38.487 -0.008 0.000 1.050 324 N HN 0.290 nan 8.380 nan 0.000 0.502 325 G N -1.473 107.386 108.800 0.099 0.000 2.781 325 G HA2 0.257 4.231 3.960 0.023 0.000 0.683 325 G HA3 0.257 4.231 3.960 0.023 0.000 0.683 325 G C -0.349 174.665 174.900 0.190 0.000 1.390 325 G CA -0.524 44.692 45.100 0.193 0.000 0.850 325 G HN 0.700 nan 8.290 nan 0.000 0.557 326 G N -1.083 107.799 108.800 0.137 0.000 2.866 326 G HA2 0.811 4.785 3.960 0.023 0.000 0.289 326 G HA3 0.811 4.785 3.960 0.023 0.000 0.289 326 G C -1.528 173.327 174.900 -0.076 0.000 1.396 326 G CA 0.003 45.092 45.100 -0.019 0.000 0.848 326 G HN 0.577 nan 8.290 nan 0.000 0.515 327 P HA -0.115 nan 4.420 nan 0.000 0.216 327 P C 0.939 178.061 177.300 -0.296 0.000 1.153 327 P CA 1.388 64.296 63.100 -0.320 0.000 0.858 327 P CB 0.045 31.433 31.700 -0.520 0.000 0.789 328 Y N -0.231 120.010 120.300 -0.098 0.000 2.243 328 Y HA -0.098 4.466 4.550 0.024 0.000 0.293 328 Y C 2.756 178.622 175.900 -0.057 0.000 1.124 328 Y CA 1.492 59.528 58.100 -0.106 0.000 1.159 328 Y CB -1.449 36.917 38.460 -0.158 0.000 1.008 328 Y HN 0.026 nan 8.280 nan 0.000 0.527 329 S N -0.319 115.470 115.700 0.149 0.000 2.423 329 S HA -0.231 4.253 4.470 0.023 0.000 0.231 329 S C 1.953 176.708 174.600 0.259 0.000 1.014 329 S CA 0.794 59.151 58.200 0.262 0.000 0.965 329 S CB -1.188 62.151 63.200 0.232 0.000 0.785 329 S HN 0.401 nan 8.310 nan 0.000 0.495 330 F N 1.943 121.911 119.950 0.029 0.000 2.161 330 F HA 0.015 4.544 4.527 0.003 0.000 0.300 330 F C 1.757 177.542 175.800 -0.025 0.000 1.089 330 F CA 0.894 58.896 58.000 0.003 0.000 1.282 330 F CB -0.359 38.615 39.000 -0.043 0.000 1.010 330 F HN 0.174 nan 8.300 nan 0.000 0.485 331 L N -0.478 120.714 121.223 -0.051 0.000 2.083 331 L HA -0.230 4.124 4.340 0.023 0.000 0.209 331 L C 2.141 178.838 176.870 -0.288 0.000 1.083 331 L CA 1.637 56.354 54.840 -0.206 0.000 0.752 331 L CB -1.663 40.261 42.059 -0.225 0.000 0.899 331 L HN 0.182 nan 8.230 nan 0.000 0.433 332 Y N -0.179 120.083 120.300 -0.063 0.000 2.097 332 Y HA -0.190 4.371 4.550 0.018 0.000 0.282 332 Y C 1.973 177.802 175.900 -0.119 0.000 1.152 332 Y CA 1.587 59.649 58.100 -0.063 0.000 1.136 332 Y CB -0.281 38.159 38.460 -0.033 0.000 0.975 332 Y HN 0.281 nan 8.280 nan 0.000 0.498 333 N N -2.225 116.455 118.700 -0.033 0.000 2.167 333 N HA 0.148 4.902 4.740 0.023 0.000 0.234 333 N C 0.708 176.050 175.510 -0.280 0.000 1.312 333 N CA 0.761 53.743 53.050 -0.114 0.000 0.861 333 N CB 1.309 39.770 38.487 -0.043 0.000 1.217 333 N HN 0.331 nan 8.380 nan 0.000 0.504 334 G N 1.442 109.872 108.800 -0.617 0.000 2.249 334 G HA2 -0.246 3.727 3.960 0.023 0.000 0.273 334 G HA3 -0.246 3.727 3.960 0.023 0.000 0.273 334 G C -0.197 174.394 174.900 -0.515 0.000 1.036 334 G CA 0.461 44.847 45.100 -1.189 0.000 0.824 334 G HN 0.213 nan 8.290 nan 0.000 0.504 335 E N -0.230 119.832 120.200 -0.229 0.000 2.221 335 E HA 0.392 4.755 4.350 0.023 0.000 0.268 335 E C -2.272 174.424 176.600 0.160 0.000 0.933 335 E CA -2.095 54.317 56.400 0.020 0.000 0.809 335 E CB 1.873 31.574 29.700 0.002 0.000 1.190 335 E HN 0.069 nan 8.360 nan 0.000 0.406 336 P HA 0.092 nan 4.420 nan 0.000 0.231 336 P C -0.234 177.129 177.300 0.106 0.000 1.756 336 P CA -0.262 62.923 63.100 0.142 0.000 0.990 336 P CB -0.401 31.355 31.700 0.094 0.000 1.973 337 L N 2.075 123.376 121.223 0.129 0.000 2.315 337 L HA 0.257 4.611 4.340 0.023 0.000 0.283 337 L C 0.558 177.509 176.870 0.135 0.000 1.089 337 L CA 0.062 54.962 54.840 0.099 0.000 0.833 337 L CB 0.593 42.711 42.059 0.099 0.000 1.170 337 L HN 0.144 nan 8.230 nan 0.000 0.442 338 S N 4.221 119.942 115.700 0.036 0.000 2.693 338 S HA 0.296 4.779 4.470 0.023 0.000 0.276 338 S C 1.000 175.557 174.600 -0.071 0.000 1.192 338 S CA -0.506 57.639 58.200 -0.092 0.000 0.994 338 S CB 1.092 64.139 63.200 -0.254 0.000 1.012 338 S HN 0.767 nan 8.310 nan 0.000 0.550 339 M N 2.090 121.559 119.600 -0.219 0.000 2.117 339 M HA 0.114 4.608 4.480 0.023 0.000 0.262 339 M C 1.969 178.293 176.300 0.040 0.000 1.065 339 M CA 2.278 57.561 55.300 -0.028 0.000 1.114 339 M CB -1.549 31.031 32.600 -0.033 0.000 1.361 339 M HN 0.938 nan 8.290 nan 0.000 0.408 340 G N -0.707 108.210 108.800 0.194 0.000 2.469 340 G HA2 -0.319 3.655 3.960 0.023 0.000 0.219 340 G HA3 -0.319 3.655 3.960 0.023 0.000 0.219 340 G C 1.484 176.371 174.900 -0.022 0.000 1.150 340 G CA 1.134 46.317 45.100 0.139 0.000 0.763 340 G HN 0.639 nan 8.290 nan 0.000 0.561 341 Q N -0.393 119.392 119.800 -0.026 0.000 2.172 341 Q HA -0.039 4.315 4.340 0.023 0.000 0.200 341 Q C 2.605 178.534 176.000 -0.118 0.000 0.964 341 Q CA 0.942 56.712 55.803 -0.054 0.000 0.855 341 Q CB -0.032 28.690 28.738 -0.027 0.000 0.918 341 Q HN 0.340 nan 8.270 nan 0.000 0.444 342 R N 0.598 120.993 120.500 -0.175 0.000 2.092 342 R HA -0.058 4.296 4.340 0.023 0.000 0.231 342 R C 1.828 177.852 176.300 -0.459 0.000 1.119 342 R CA 1.396 57.271 56.100 -0.375 0.000 0.970 342 R CB -0.464 29.540 30.300 -0.493 0.000 0.864 342 R HN 0.368 nan 8.270 nan 0.000 0.440 343 I N 0.131 120.537 120.570 -0.272 0.000 2.142 343 I HA -0.242 3.942 4.170 0.023 0.000 0.240 343 I C 2.306 178.180 176.117 -0.405 0.000 1.078 343 I CA 1.451 62.569 61.300 -0.303 0.000 1.343 343 I CB -0.484 37.318 38.000 -0.330 0.000 1.046 343 I HN 0.284 nan 8.210 nan 0.000 0.405 344 A N 0.746 123.384 122.820 -0.303 0.000 1.940 344 A HA -0.286 4.048 4.320 0.023 0.000 0.219 344 A C 2.413 179.982 177.584 -0.025 0.000 1.176 344 A CA 2.146 54.032 52.037 -0.252 0.000 0.631 344 A CB -0.744 18.175 19.000 -0.134 0.000 0.814 344 A HN 0.415 nan 8.150 nan 0.000 0.446 345 R N -0.481 119.996 120.500 -0.038 0.000 2.081 345 R HA -0.183 4.171 4.340 0.023 0.000 0.235 345 R C 2.072 178.391 176.300 0.032 0.000 1.131 345 R CA 1.847 57.953 56.100 0.009 0.000 0.960 345 R CB -0.283 29.974 30.300 -0.073 0.000 0.856 345 R HN 0.484 nan 8.270 nan 0.000 0.436 346 E N 0.578 120.783 120.200 0.007 0.000 2.110 346 E HA -0.149 4.215 4.350 0.023 0.000 0.193 346 E C 1.803 178.509 176.600 0.176 0.000 0.988 346 E CA 1.597 58.087 56.400 0.150 0.000 0.804 346 E CB -0.119 29.829 29.700 0.413 0.000 0.745 346 E HN 0.455 nan 8.360 nan 0.000 0.458 347 I N 0.319 120.947 120.570 0.096 0.000 2.179 347 I HA -0.283 3.901 4.170 0.023 0.000 0.242 347 I C 2.539 178.816 176.117 0.267 0.000 1.088 347 I CA 1.232 62.611 61.300 0.132 0.000 1.357 347 I CB -0.366 37.576 38.000 -0.097 0.000 1.051 347 I HN 0.116 nan 8.210 nan 0.000 0.409 348 K N 1.086 121.703 120.400 0.361 0.000 1.987 348 K HA -0.240 4.094 4.320 0.023 0.000 0.216 348 K C 2.277 178.966 176.600 0.149 0.000 1.051 348 K CA 1.932 58.393 56.287 0.290 0.000 0.942 348 K CB -0.160 32.456 32.500 0.193 0.000 0.722 348 K HN 0.165 nan 8.250 nan 0.000 0.444 349 M N 0.014 119.682 119.600 0.112 0.000 2.149 349 M HA -0.206 4.288 4.480 0.023 0.000 0.261 349 M C 2.258 178.610 176.300 0.088 0.000 1.064 349 M CA 1.683 57.029 55.300 0.078 0.000 1.102 349 M CB -0.244 32.391 32.600 0.059 0.000 1.369 349 M HN 0.363 nan 8.290 nan 0.000 0.408 350 A N 0.365 123.253 122.820 0.114 0.000 1.873 350 A HA -0.127 4.206 4.320 0.023 0.000 0.215 350 A C 2.026 179.676 177.584 0.110 0.000 1.186 350 A CA 1.272 53.371 52.037 0.103 0.000 0.616 350 A CB -0.890 18.176 19.000 0.110 0.000 0.823 350 A HN 0.448 nan 8.150 nan 0.000 0.442 351 L N -0.718 120.595 121.223 0.150 0.000 2.043 351 L HA -0.295 4.059 4.340 0.023 0.000 0.212 351 L C 2.891 179.831 176.870 0.116 0.000 1.075 351 L CA 1.810 56.754 54.840 0.172 0.000 0.752 351 L CB -0.569 41.620 42.059 0.216 0.000 0.891 351 L HN 0.499 nan 8.230 nan 0.000 0.432 352 Q N -0.456 119.395 119.800 0.085 0.000 2.224 352 Q HA -0.108 4.246 4.340 0.023 0.000 0.203 352 Q C 1.923 177.952 176.000 0.049 0.000 0.970 352 Q CA 1.018 56.853 55.803 0.053 0.000 0.865 352 Q CB 0.070 28.829 28.738 0.035 0.000 0.922 352 Q HN 0.536 nan 8.270 nan 0.000 0.445 353 L N -0.089 121.167 121.223 0.055 0.000 2.640 353 L HA 0.127 4.480 4.340 0.023 0.000 0.230 353 L C -0.261 176.638 176.870 0.049 0.000 1.123 353 L CA -0.266 54.600 54.840 0.044 0.000 0.900 353 L CB 0.306 42.388 42.059 0.038 0.000 1.146 353 L HN 0.097 nan 8.230 nan 0.000 0.484 354 D N 1.122 121.562 120.400 0.067 0.000 2.746 354 D HA -0.233 4.420 4.640 0.023 0.000 0.241 354 D C 0.234 176.570 176.300 0.061 0.000 1.140 354 D CA 0.942 54.987 54.000 0.075 0.000 0.707 354 D CB -0.578 40.259 40.800 0.061 0.000 1.034 354 D HN 0.285 nan 8.370 nan 0.000 0.423 355 M N 0.634 120.270 119.600 0.059 0.000 3.262 355 M HA 0.199 4.692 4.480 0.023 0.000 0.450 355 M C 1.118 177.426 176.300 0.014 0.000 1.524 355 M CA -0.602 54.718 55.300 0.033 0.000 0.770 355 M CB 0.523 33.141 32.600 0.030 0.000 1.459 355 M HN 0.099 nan 8.290 nan 0.000 0.517 356 I N 2.199 122.774 120.570 0.009 0.000 2.700 356 I HA -0.248 3.936 4.170 0.023 0.000 0.261 356 I C 2.093 178.125 176.117 -0.141 0.000 1.219 356 I CA 1.815 63.058 61.300 -0.096 0.000 1.463 356 I CB -0.056 37.805 38.000 -0.231 0.000 1.092 356 I HN 0.418 nan 8.210 nan 0.000 0.452 357 D N -0.324 120.031 120.400 -0.075 0.000 2.347 357 D HA -0.174 4.480 4.640 0.023 0.000 0.215 357 D C 1.658 177.914 176.300 -0.073 0.000 0.976 357 D CA 0.715 54.669 54.000 -0.076 0.000 0.884 357 D CB -0.375 40.404 40.800 -0.035 0.000 0.915 357 D HN 0.313 nan 8.370 nan 0.000 0.526 358 K N 0.044 120.411 120.400 -0.056 0.000 2.459 358 K HA 0.150 4.484 4.320 0.023 0.000 0.193 358 K C 1.729 178.273 176.600 -0.092 0.000 1.030 358 K CA 0.535 56.791 56.287 -0.052 0.000 1.026 358 K CB 0.300 32.788 32.500 -0.020 0.000 0.809 358 K HN 0.395 nan 8.250 nan 0.000 0.504 359 I N -2.788 117.708 120.570 -0.123 0.000 4.655 359 I HA 0.239 4.423 4.170 0.023 0.000 0.333 359 I C 0.187 176.130 176.117 -0.289 0.000 1.312 359 I CA -0.699 60.469 61.300 -0.221 0.000 1.270 359 I CB 0.502 38.472 38.000 -0.050 0.000 1.318 359 I HN -0.170 nan 8.210 nan 0.000 0.456 360 I N 0.385 120.832 120.570 -0.205 0.000 2.797 360 I HA 0.936 5.120 4.170 0.023 0.000 0.307 360 I C -0.153 175.871 176.117 -0.155 0.000 1.033 360 I CA -0.507 60.679 61.300 -0.190 0.000 1.071 360 I CB 2.058 39.916 38.000 -0.236 0.000 1.255 360 I HN 0.214 nan 8.210 nan 0.000 0.445 361 S N 0.000 115.633 115.700 -0.112 0.000 2.498 361 S HA 0.000 4.484 4.470 0.023 0.000 0.327 361 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 361 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517