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 1lo2_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFSFR NYGMSWVRQT PEKRLEWVAS DATA SEQUENCE ISYXXXGGLI YYPDSIKGRF TISRDIAQNI LYLQMSSLRS EDTAMYHcIR DATA SEQUENCE GDSVWFTFWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST QVDKKIEPRG P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 2 V N 2.887 122.718 119.914 -0.138 0.000 2.655 2 V HA 0.241 4.361 4.120 0.000 0.000 0.300 2 V C 0.159 176.159 176.094 -0.158 0.000 1.044 2 V CA 0.570 62.778 62.300 -0.152 0.000 1.095 2 V CB 1.021 32.571 31.823 -0.456 0.000 0.952 2 V HN 0.724 nan 8.190 nan 0.000 0.485 3 K N 4.327 124.782 120.400 0.091 0.000 2.527 3 K HA 0.723 5.043 4.320 0.000 0.000 0.260 3 K C -1.954 174.867 176.600 0.368 0.000 0.937 3 K CA -0.715 55.709 56.287 0.229 0.000 0.826 3 K CB 1.813 34.386 32.500 0.122 0.000 1.359 3 K HN 0.556 nan 8.250 nan 0.000 0.434 4 L N 3.606 125.084 121.223 0.424 0.000 2.476 4 L HA 0.501 4.841 4.340 0.000 0.000 0.269 4 L C -1.361 175.620 176.870 0.185 0.000 0.965 4 L CA -1.110 53.911 54.840 0.301 0.000 0.845 4 L CB 2.164 44.411 42.059 0.315 0.000 1.259 4 L HN 0.313 nan 8.230 nan 0.000 0.403 5 V N 2.067 122.059 119.914 0.130 0.000 2.409 5 V HA 0.322 4.442 4.120 0.000 0.000 0.290 5 V C -0.401 175.759 176.094 0.110 0.000 1.017 5 V CA -0.752 61.614 62.300 0.109 0.000 0.841 5 V CB 1.676 33.553 31.823 0.091 0.000 1.003 5 V HN 0.643 nan 8.190 nan 0.000 0.426 6 E N 2.820 123.096 120.200 0.128 0.000 2.313 6 E HA 0.649 4.999 4.350 0.000 0.000 0.276 6 E C 0.116 176.810 176.600 0.156 0.000 1.031 6 E CA -0.101 56.416 56.400 0.194 0.000 0.857 6 E CB 1.354 31.209 29.700 0.259 0.000 1.040 6 E HN 0.844 nan 8.360 nan 0.000 0.408 7 S N 0.427 116.225 115.700 0.165 0.000 2.697 7 S HA 0.798 5.268 4.470 0.000 0.000 0.289 7 S C 0.766 175.416 174.600 0.084 0.000 1.149 7 S CA -0.442 57.821 58.200 0.106 0.000 0.850 7 S CB 1.744 64.999 63.200 0.092 0.000 1.151 7 S HN 0.867 nan 8.310 nan 0.000 0.491 8 G N -0.298 108.526 108.800 0.040 0.000 2.232 8 G HA2 -0.030 3.930 3.960 0.000 0.000 0.226 8 G HA3 -0.030 3.930 3.960 0.000 0.000 0.226 8 G C 0.628 175.500 174.900 -0.046 0.000 0.996 8 G CA 0.021 45.119 45.100 -0.003 0.000 0.626 8 G HN 1.567 nan 8.290 nan 0.000 0.509 9 G N 0.254 109.035 108.800 -0.032 0.000 2.491 9 G HA2 0.667 4.628 3.960 0.000 0.000 0.238 9 G HA3 0.667 4.628 3.960 0.000 0.000 0.238 9 G C 0.558 175.443 174.900 -0.026 0.000 1.277 9 G CA 1.061 46.133 45.100 -0.047 0.000 0.851 9 G HN 1.651 nan 8.290 nan 0.000 0.573 10 G N -0.245 108.539 108.800 -0.026 0.000 2.427 10 G HA2 0.481 4.441 3.960 0.000 0.000 0.306 10 G HA3 0.481 4.441 3.960 0.000 0.000 0.306 10 G C -1.587 173.322 174.900 0.016 0.000 1.280 10 G CA -0.793 44.305 45.100 -0.003 0.000 0.837 10 G HN 1.020 nan 8.290 nan 0.000 0.482 11 L N 0.702 121.949 121.223 0.040 0.000 2.331 11 L HA 0.783 5.123 4.340 0.000 0.000 0.278 11 L C -0.155 176.745 176.870 0.049 0.000 1.106 11 L CA -0.585 54.305 54.840 0.083 0.000 0.824 11 L CB 1.266 43.409 42.059 0.141 0.000 1.142 11 L HN 0.848 nan 8.230 nan 0.000 0.443 12 V N 6.006 125.949 119.914 0.048 0.000 2.733 12 V HA 0.445 4.565 4.120 0.000 0.000 0.306 12 V C -0.693 175.410 176.094 0.016 0.000 1.084 12 V CA -0.835 61.471 62.300 0.010 0.000 0.905 12 V CB 1.925 33.728 31.823 -0.033 0.000 1.010 12 V HN 0.912 nan 8.190 nan 0.000 0.424 13 K N 6.123 126.523 120.400 -0.000 0.000 2.355 13 K HA 0.454 4.774 4.320 0.000 0.000 0.270 13 K C -2.641 173.952 176.600 -0.011 0.000 1.003 13 K CA -1.311 54.969 56.287 -0.011 0.000 0.957 13 K CB 0.153 32.640 32.500 -0.021 0.000 0.939 13 K HN 0.421 nan 8.250 nan 0.000 0.482 14 P HA -0.129 nan 4.420 nan 0.000 0.264 14 P C 0.786 178.080 177.300 -0.010 0.000 1.179 14 P CA 1.535 64.632 63.100 -0.005 0.000 0.763 14 P CB 0.367 32.061 31.700 -0.011 0.000 0.806 15 G N 1.354 110.153 108.800 -0.003 0.000 2.328 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 15 G C 0.789 175.677 174.900 -0.021 0.000 1.014 15 G CA 0.225 45.320 45.100 -0.008 0.000 0.620 15 G HN 0.911 nan 8.290 nan 0.000 0.530 16 G N -0.247 108.536 108.800 -0.028 0.000 2.647 16 G HA2 0.497 4.457 3.960 0.000 0.000 0.271 16 G HA3 0.497 4.457 3.960 0.000 0.000 0.271 16 G C 0.198 175.057 174.900 -0.068 0.000 1.300 16 G CA 0.930 46.004 45.100 -0.043 0.000 0.997 16 G HN 1.035 nan 8.290 nan 0.000 0.533 17 S N -1.342 114.307 115.700 -0.086 0.000 2.607 17 S HA 0.700 5.170 4.470 0.000 0.000 0.303 17 S C -1.105 173.403 174.600 -0.154 0.000 1.086 17 S CA -0.441 57.683 58.200 -0.128 0.000 0.995 17 S CB 1.809 64.941 63.200 -0.113 0.000 1.084 17 S HN 0.648 nan 8.310 nan 0.000 0.507 18 L N 1.750 122.840 121.223 -0.222 0.000 2.545 18 L HA 0.564 4.904 4.340 0.000 0.000 0.258 18 L C -1.550 175.152 176.870 -0.280 0.000 0.942 18 L CA -0.309 54.390 54.840 -0.235 0.000 0.855 18 L CB 1.842 43.739 42.059 -0.270 0.000 1.374 18 L HN 0.589 nan 8.230 nan 0.000 0.411 19 K N 5.135 125.409 120.400 -0.209 0.000 2.394 19 K HA 0.566 4.886 4.320 0.000 0.000 0.260 19 K C -1.634 174.881 176.600 -0.142 0.000 0.967 19 K CA -0.522 55.656 56.287 -0.182 0.000 0.855 19 K CB 0.935 33.364 32.500 -0.119 0.000 1.101 19 K HN 0.737 nan 8.250 nan 0.000 0.433 20 L N 2.129 123.226 121.223 -0.212 0.000 2.343 20 L HA 0.430 4.770 4.340 0.000 0.000 0.275 20 L C 0.095 177.040 176.870 0.125 0.000 1.056 20 L CA -0.670 54.078 54.840 -0.154 0.000 0.804 20 L CB 1.890 43.660 42.059 -0.481 0.000 1.203 20 L HN 0.578 nan 8.230 nan 0.000 0.440 21 S N 0.379 116.228 115.700 0.248 0.000 2.600 21 S HA 0.577 5.048 4.470 0.000 0.000 0.300 21 S C -1.147 173.651 174.600 0.330 0.000 1.087 21 S CA -0.610 57.774 58.200 0.307 0.000 0.965 21 S CB 2.190 65.551 63.200 0.268 0.000 1.089 21 S HN 0.734 nan 8.310 nan 0.000 0.496 22 c N 2.330 121.030 118.600 0.166 0.000 2.789 22 c HA 0.758 5.328 4.570 0.000 0.000 0.367 22 c C -0.236 173.884 174.090 0.050 0.000 1.062 22 c CA -0.506 55.883 56.329 0.101 0.000 1.297 22 c CB -0.987 41.478 42.510 -0.075 0.000 1.794 22 c HN 0.990 nan 8.230 nan 0.000 0.474 23 A N 4.644 127.493 122.820 0.048 0.000 2.309 23 A HA 0.771 5.091 4.320 0.000 0.000 0.290 23 A C 0.483 178.068 177.584 0.002 0.000 1.206 23 A CA 0.423 52.462 52.037 0.003 0.000 0.850 23 A CB 0.418 19.420 19.000 0.003 0.000 1.118 23 A HN 1.939 nan 8.150 nan 0.000 0.523 24 A N 2.519 125.275 122.820 -0.106 0.000 2.294 24 A HA 0.864 5.184 4.320 0.000 0.000 0.330 24 A C 0.241 177.605 177.584 -0.365 0.000 1.133 24 A CA -0.390 51.529 52.037 -0.197 0.000 0.836 24 A CB 0.911 19.669 19.000 -0.404 0.000 1.190 24 A HN 1.048 nan 8.150 nan 0.000 0.492 25 S N -1.458 114.061 115.700 -0.301 0.000 2.550 25 S HA 0.665 5.135 4.470 0.000 0.000 0.270 25 S C 0.535 175.058 174.600 -0.128 0.000 1.145 25 S CA 0.148 58.206 58.200 -0.237 0.000 0.852 25 S CB 1.661 64.807 63.200 -0.090 0.000 1.119 25 S HN 2.437 nan 8.310 nan 0.000 0.465 26 G N 0.565 109.304 108.800 -0.101 0.000 2.205 26 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 26 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 26 G C -0.169 174.810 174.900 0.132 0.000 0.980 26 G CA 0.958 46.071 45.100 0.021 0.000 0.632 26 G HN 1.449 nan 8.290 nan 0.000 0.533 27 F N -1.338 118.546 119.950 -0.109 0.000 2.831 27 F HA 0.850 5.377 4.527 0.000 0.000 0.318 27 F C -0.483 175.296 175.800 -0.035 0.000 1.174 27 F CA -1.175 56.792 58.000 -0.056 0.000 0.918 27 F CB 1.110 39.997 39.000 -0.189 0.000 1.364 27 F HN 0.488 nan 8.300 nan 0.000 0.475 28 S N 0.421 116.247 115.700 0.210 0.000 2.482 28 S HA 0.522 4.992 4.470 0.000 0.000 0.303 28 S C 0.134 174.989 174.600 0.425 0.000 1.091 28 S CA -0.546 57.698 58.200 0.074 0.000 1.057 28 S CB 0.515 63.779 63.200 0.106 0.000 1.031 28 S HN 0.541 nan 8.310 nan 0.000 0.485 29 F N 2.986 123.047 119.950 0.184 0.000 2.333 29 F HA 0.102 4.629 4.527 0.000 0.000 0.300 29 F C 2.337 178.302 175.800 0.275 0.000 1.083 29 F CA 0.673 58.834 58.000 0.268 0.000 1.395 29 F CB -0.581 38.508 39.000 0.149 0.000 1.056 29 F HN 0.610 nan 8.300 nan 0.000 0.529 30 R N 0.252 120.992 120.500 0.401 0.000 2.316 30 R HA -0.005 4.335 4.340 0.000 0.000 0.202 30 R C 1.268 177.742 176.300 0.290 0.000 1.029 30 R CA 0.846 57.140 56.100 0.323 0.000 1.018 30 R CB -0.156 30.270 30.300 0.211 0.000 0.888 30 R HN 0.086 nan 8.270 nan 0.000 0.471 31 N N -1.321 117.532 118.700 0.254 0.000 2.210 31 N HA 0.045 4.785 4.740 0.000 0.000 0.203 31 N C -1.065 174.271 175.510 -0.291 0.000 1.175 31 N CA 0.350 53.354 53.050 -0.077 0.000 0.894 31 N CB 0.834 39.268 38.487 -0.087 0.000 1.041 31 N HN 0.037 nan 8.380 nan 0.000 0.506 32 Y N -0.310 120.147 120.300 0.262 0.000 2.524 32 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 32 Y C 0.669 176.706 175.900 0.227 0.000 1.005 32 Y CA -1.332 56.887 58.100 0.199 0.000 1.025 32 Y CB 1.473 40.012 38.460 0.130 0.000 1.275 32 Y HN -0.199 nan 8.280 nan 0.000 0.460 33 G N 2.918 111.889 108.800 0.286 0.000 2.415 33 G HA2 0.541 4.501 3.960 0.000 0.000 0.269 33 G HA3 0.541 4.501 3.960 0.000 0.000 0.269 33 G C -0.691 174.295 174.900 0.142 0.000 1.209 33 G CA -0.556 44.646 45.100 0.171 0.000 0.835 33 G HN 0.314 nan 8.290 nan 0.000 0.534 34 M N 0.631 120.276 119.600 0.076 0.000 2.535 34 M HA 0.584 5.064 4.480 0.000 0.000 0.314 34 M C -0.264 176.084 176.300 0.080 0.000 1.153 34 M CA -0.789 54.509 55.300 -0.004 0.000 0.924 34 M CB 1.778 34.227 32.600 -0.253 0.000 1.710 34 M HN 0.429 nan 8.290 nan 0.000 0.451 35 S N 0.312 116.034 115.700 0.036 0.000 2.618 35 S HA 0.707 5.177 4.470 0.000 0.000 0.277 35 S C -1.963 172.581 174.600 -0.094 0.000 1.138 35 S CA -0.755 57.554 58.200 0.182 0.000 0.844 35 S CB 1.788 65.313 63.200 0.543 0.000 1.127 35 S HN 0.650 nan 8.310 nan 0.000 0.474 36 W N 1.123 122.472 121.300 0.082 0.000 2.587 36 W HA 0.707 5.367 4.660 0.000 0.000 0.324 36 W C -1.082 175.396 176.519 -0.069 0.000 1.040 36 W CA -0.480 56.880 57.345 0.026 0.000 1.222 36 W CB 1.544 31.083 29.460 0.132 0.000 1.381 36 W HN 0.353 nan 8.180 nan 0.000 0.483 37 V N 4.282 124.234 119.914 0.063 0.000 2.709 37 V HA 0.578 4.698 4.120 0.000 0.000 0.308 37 V C -0.353 175.772 176.094 0.051 0.000 1.062 37 V CA -1.334 60.909 62.300 -0.096 0.000 0.901 37 V CB 1.919 33.392 31.823 -0.584 0.000 1.003 37 V HN 0.568 nan 8.190 nan 0.000 0.425 38 R N 3.129 123.601 120.500 -0.048 0.000 2.711 38 R HA 0.775 5.115 4.340 0.000 0.000 0.284 38 R C -0.857 175.435 176.300 -0.013 0.000 0.968 38 R CA -0.835 55.157 56.100 -0.180 0.000 0.924 38 R CB 2.220 32.080 30.300 -0.734 0.000 1.162 38 R HN 0.676 nan 8.270 nan 0.000 0.465 39 Q N 2.317 122.151 119.800 0.057 0.000 2.348 39 Q HA 0.214 4.554 4.340 0.000 0.000 0.265 39 Q C -0.658 175.362 176.000 0.034 0.000 0.998 39 Q CA -0.668 55.184 55.803 0.080 0.000 0.831 39 Q CB 1.784 30.612 28.738 0.150 0.000 1.251 39 Q HN 0.832 nan 8.270 nan 0.000 0.456 40 T N 1.108 115.678 114.554 0.025 0.000 2.788 40 T HA 0.259 4.609 4.350 0.000 0.000 0.287 40 T C -1.832 172.898 174.700 0.051 0.000 1.007 40 T CA -1.297 60.823 62.100 0.033 0.000 1.005 40 T CB 0.563 69.450 68.868 0.032 0.000 1.012 40 T HN 0.434 nan 8.240 nan 0.000 0.530 41 P HA -0.133 nan 4.420 nan 0.000 0.216 41 P C 1.263 178.598 177.300 0.059 0.000 1.150 41 P CA 1.035 64.177 63.100 0.071 0.000 0.843 41 P CB -0.028 31.727 31.700 0.091 0.000 0.787 42 E N -0.611 119.620 120.200 0.051 0.000 2.485 42 E HA -0.059 4.291 4.350 0.000 0.000 0.194 42 E C 0.247 176.869 176.600 0.036 0.000 1.098 42 E CA 0.351 56.777 56.400 0.043 0.000 0.878 42 E CB -0.548 29.174 29.700 0.037 0.000 0.939 42 E HN 0.138 nan 8.360 nan 0.000 0.503 43 K N 0.227 120.650 120.400 0.037 0.000 3.281 43 K HA -0.213 4.107 4.320 0.000 0.000 0.295 43 K C 0.127 176.744 176.600 0.028 0.000 1.233 43 K CA 0.643 56.948 56.287 0.030 0.000 0.866 43 K CB -2.179 30.334 32.500 0.020 0.000 1.265 43 K HN 0.403 nan 8.250 nan 0.000 0.482 44 R N 1.039 121.559 120.500 0.033 0.000 2.308 44 R HA 0.401 4.741 4.340 0.000 0.000 0.305 44 R C -0.080 176.246 176.300 0.044 0.000 1.053 44 R CA -0.469 55.652 56.100 0.034 0.000 0.957 44 R CB 0.567 30.886 30.300 0.031 0.000 1.022 44 R HN 0.094 nan 8.270 nan 0.000 0.461 45 L N 4.324 125.582 121.223 0.058 0.000 2.276 45 L HA 0.344 4.684 4.340 0.000 0.000 0.286 45 L C -0.252 176.671 176.870 0.087 0.000 1.061 45 L CA -0.137 54.756 54.840 0.088 0.000 0.807 45 L CB 1.488 43.624 42.059 0.129 0.000 1.177 45 L HN 0.652 nan 8.230 nan 0.000 0.429 46 E N 2.523 122.766 120.200 0.071 0.000 2.224 46 E HA 0.141 4.491 4.350 0.000 0.000 0.265 46 E C -1.491 175.170 176.600 0.103 0.000 0.878 46 E CA -0.779 55.667 56.400 0.077 0.000 0.759 46 E CB 2.166 31.877 29.700 0.019 0.000 1.164 46 E HN 0.395 nan 8.360 nan 0.000 0.414 47 W N 4.616 125.900 121.300 -0.028 0.000 2.253 47 W HA 0.167 4.827 4.660 0.000 0.000 0.322 47 W C -0.288 176.248 176.519 0.028 0.000 1.342 47 W CA -0.053 57.277 57.345 -0.025 0.000 1.218 47 W CB 0.635 30.098 29.460 0.005 0.000 1.205 47 W HN 0.358 nan 8.180 nan 0.000 0.551 48 V N 4.830 124.516 119.914 -0.380 0.000 2.627 48 V HA 0.503 4.623 4.120 0.000 0.000 0.239 48 V C 0.745 176.485 176.094 -0.591 0.000 1.077 48 V CA 1.030 63.125 62.300 -0.342 0.000 1.103 48 V CB -0.697 31.190 31.823 0.107 0.000 0.802 48 V HN 0.773 nan 8.190 nan 0.000 0.482 49 A N -0.306 122.227 122.820 -0.479 0.000 2.581 49 A HA 0.689 5.009 4.320 0.000 0.000 0.294 49 A C -0.820 176.901 177.584 0.228 0.000 1.035 49 A CA 0.155 52.030 52.037 -0.269 0.000 0.684 49 A CB 1.197 20.237 19.000 0.068 0.000 1.282 49 A HN 0.460 nan 8.150 nan 0.000 0.417 50 S N 0.210 116.124 115.700 0.356 0.000 2.588 50 S HA 0.844 5.314 4.470 0.000 0.000 0.275 50 S C -0.884 173.909 174.600 0.321 0.000 1.130 50 S CA -0.559 57.923 58.200 0.469 0.000 0.855 50 S CB 1.712 65.373 63.200 0.768 0.000 1.116 50 S HN 1.764 nan 8.310 nan 0.000 0.472 51 I N 2.101 122.813 120.570 0.236 0.000 2.499 51 I HA 0.516 4.686 4.170 0.000 0.000 0.288 51 I C -0.019 176.175 176.117 0.128 0.000 1.048 51 I CA -0.412 60.971 61.300 0.139 0.000 1.062 51 I CB 2.035 40.063 38.000 0.046 0.000 1.238 51 I HN 1.006 nan 8.210 nan 0.000 0.426 52 S N 5.957 121.725 115.700 0.114 0.000 2.614 52 S HA 0.273 4.743 4.470 0.000 0.000 0.265 52 S C 0.052 174.619 174.600 -0.054 0.000 1.303 52 S CA -0.457 57.759 58.200 0.026 0.000 1.000 52 S CB 0.710 63.883 63.200 -0.044 0.000 0.935 52 S HN 0.596 nan 8.310 nan 0.000 0.551 58 G N -0.304 108.412 108.800 -0.140 0.000 2.176 58 G HA2 -0.145 3.815 3.960 0.000 0.000 0.232 58 G HA3 -0.145 3.815 3.960 0.000 0.000 0.232 58 G C 0.201 175.058 174.900 -0.072 0.000 0.986 58 G CA 0.105 45.169 45.100 -0.059 0.000 0.643 58 G HN 0.734 nan 8.290 nan 0.000 0.522 59 L N 1.355 122.522 121.223 -0.093 0.000 2.462 59 L HA 0.535 4.875 4.340 0.000 0.000 0.272 59 L C 0.880 177.628 176.870 -0.203 0.000 1.166 59 L CA 0.403 55.160 54.840 -0.139 0.000 0.880 59 L CB 0.791 42.829 42.059 -0.035 0.000 1.142 59 L HN 0.217 nan 8.230 nan 0.000 0.473 60 I N 3.735 124.053 120.570 -0.421 0.000 2.493 60 I HA 0.411 4.581 4.170 0.000 0.000 0.298 60 I C -1.044 174.615 176.117 -0.763 0.000 0.998 60 I CA -0.761 60.288 61.300 -0.418 0.000 1.137 60 I CB 1.470 39.316 38.000 -0.256 0.000 1.310 60 I HN 0.381 nan 8.210 nan 0.000 0.445 61 Y N 4.400 124.619 120.300 -0.135 0.000 2.470 61 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 61 Y C -1.046 174.725 175.900 -0.214 0.000 1.021 61 Y CA -0.938 57.181 58.100 0.033 0.000 1.025 61 Y CB 1.509 40.190 38.460 0.368 0.000 1.266 61 Y HN 0.308 nan 8.280 nan 0.000 0.448 62 Y N 2.216 122.632 120.300 0.193 0.000 2.581 62 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 62 Y C -2.528 173.261 175.900 -0.184 0.000 1.036 62 Y CA -2.518 55.431 58.100 -0.251 0.000 1.042 62 Y CB 2.206 40.574 38.460 -0.153 0.000 1.289 62 Y HN 0.329 nan 8.280 nan 0.000 0.471 63 P HA 0.142 nan 4.420 nan 0.000 0.284 63 P C -0.353 176.955 177.300 0.014 0.000 1.258 63 P CA -0.288 62.836 63.100 0.039 0.000 0.824 63 P CB 1.529 33.219 31.700 -0.018 0.000 1.038 64 D N 0.422 120.853 120.400 0.051 0.000 2.190 64 D HA -0.156 4.484 4.640 0.000 0.000 0.200 64 D C 1.871 178.137 176.300 -0.057 0.000 0.992 64 D CA 1.877 55.882 54.000 0.008 0.000 0.854 64 D CB -0.377 40.436 40.800 0.023 0.000 0.936 64 D HN 0.470 nan 8.370 nan 0.000 0.462 65 S N -0.228 115.425 115.700 -0.078 0.000 2.402 65 S HA -0.110 4.360 4.470 0.000 0.000 0.229 65 S C 1.828 176.284 174.600 -0.240 0.000 1.021 65 S CA 0.482 58.604 58.200 -0.130 0.000 0.974 65 S CB -0.037 63.095 63.200 -0.114 0.000 0.800 65 S HN 0.073 nan 8.310 nan 0.000 0.484 66 I N 1.021 121.415 120.570 -0.294 0.000 3.708 66 I HA 0.314 4.484 4.170 0.000 0.000 0.302 66 I C 0.964 176.841 176.117 -0.400 0.000 1.255 66 I CA -0.405 60.608 61.300 -0.480 0.000 1.362 66 I CB -0.241 37.444 38.000 -0.525 0.000 1.100 66 I HN 0.201 nan 8.210 nan 0.000 0.434 67 K N 0.763 120.998 120.400 -0.275 0.000 2.511 67 K HA 0.184 4.504 4.320 0.000 0.000 0.280 67 K C 1.275 177.716 176.600 -0.266 0.000 1.008 67 K CA 1.175 57.283 56.287 -0.298 0.000 1.050 67 K CB 0.013 32.462 32.500 -0.085 0.000 0.889 67 K HN 0.392 nan 8.250 nan 0.000 0.484 68 G N 4.280 112.894 108.800 -0.310 0.000 2.579 68 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 68 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 68 G C 1.065 175.882 174.900 -0.138 0.000 1.201 68 G CA 0.343 45.334 45.100 -0.181 0.000 0.710 68 G HN 0.694 nan 8.290 nan 0.000 0.516 69 R N -0.500 119.930 120.500 -0.116 0.000 2.057 69 R HA 0.291 4.631 4.340 0.000 0.000 0.224 69 R C 0.663 177.116 176.300 0.255 0.000 1.136 69 R CA 0.989 57.121 56.100 0.054 0.000 0.968 69 R CB -0.107 30.232 30.300 0.066 0.000 0.863 69 R HN 0.324 nan 8.270 nan 0.000 0.433 70 F N 0.695 120.492 119.950 -0.256 0.000 2.397 70 F HA 0.360 4.887 4.527 0.000 0.000 0.331 70 F C 0.266 175.888 175.800 -0.298 0.000 1.090 70 F CA -1.031 56.831 58.000 -0.230 0.000 1.065 70 F CB 1.703 40.606 39.000 -0.162 0.000 1.184 70 F HN -0.259 nan 8.300 nan 0.000 0.499 71 T N 4.203 118.789 114.554 0.054 0.000 2.881 71 T HA 0.566 4.916 4.350 0.000 0.000 0.291 71 T C -0.416 174.426 174.700 0.236 0.000 0.990 71 T CA -0.504 61.675 62.100 0.133 0.000 0.976 71 T CB 1.022 69.918 68.868 0.045 0.000 0.970 71 T HN 0.454 nan 8.240 nan 0.000 0.438 72 I N 1.380 122.200 120.570 0.417 0.000 2.437 72 I HA 0.899 5.069 4.170 0.000 0.000 0.298 72 I C 0.153 176.426 176.117 0.260 0.000 0.984 72 I CA -0.523 60.973 61.300 0.328 0.000 1.214 72 I CB 1.600 39.799 38.000 0.332 0.000 1.365 72 I HN 0.668 nan 8.210 nan 0.000 0.469 73 S N 4.791 120.659 115.700 0.280 0.000 2.688 73 S HA 0.821 5.291 4.470 0.000 0.000 0.275 73 S C -0.895 173.876 174.600 0.285 0.000 1.175 73 S CA -1.125 57.223 58.200 0.247 0.000 0.818 73 S CB 2.215 65.555 63.200 0.233 0.000 1.157 73 S HN 1.060 nan 8.310 nan 0.000 0.482 74 R N -0.060 120.605 120.500 0.276 0.000 2.629 74 R HA 0.568 4.908 4.340 0.000 0.000 0.266 74 R C -2.332 174.180 176.300 0.353 0.000 1.051 74 R CA -0.685 55.574 56.100 0.266 0.000 0.895 74 R CB 1.333 31.669 30.300 0.061 0.000 1.246 74 R HN 0.591 nan 8.270 nan 0.000 0.459 75 D N 3.516 124.160 120.400 0.408 0.000 2.454 75 D HA 0.263 4.903 4.640 0.000 0.000 0.225 75 D C 0.874 177.341 176.300 0.277 0.000 1.081 75 D CA -0.554 53.644 54.000 0.330 0.000 0.864 75 D CB 1.047 42.064 40.800 0.362 0.000 1.040 75 D HN 0.660 nan 8.370 nan 0.000 0.517 76 I N 2.620 123.336 120.570 0.243 0.000 2.202 76 I HA -0.224 3.946 4.170 0.000 0.000 0.242 76 I C 2.490 178.630 176.117 0.038 0.000 1.091 76 I CA 0.876 62.293 61.300 0.195 0.000 1.368 76 I CB -0.116 37.996 38.000 0.186 0.000 1.058 76 I HN 0.413 nan 8.210 nan 0.000 0.410 77 A N 0.253 123.104 122.820 0.051 0.000 1.892 77 A HA -0.285 4.035 4.320 0.000 0.000 0.218 77 A C 2.223 179.789 177.584 -0.030 0.000 1.188 77 A CA 1.895 53.938 52.037 0.011 0.000 0.631 77 A CB -0.637 18.382 19.000 0.032 0.000 0.822 77 A HN 0.525 nan 8.150 nan 0.000 0.447 78 Q N -2.385 117.408 119.800 -0.011 0.000 2.424 78 Q HA 0.040 4.380 4.340 0.000 0.000 0.204 78 Q C -0.130 175.782 176.000 -0.146 0.000 0.933 78 Q CA 0.223 56.002 55.803 -0.040 0.000 0.929 78 Q CB 0.265 29.022 28.738 0.031 0.000 1.037 78 Q HN 0.690 nan 8.270 nan 0.000 0.511 79 N N 0.350 118.914 118.700 -0.227 0.000 2.771 79 N HA -0.156 4.584 4.740 0.000 0.000 0.249 79 N C -1.698 173.522 175.510 -0.484 0.000 1.069 79 N CA 0.415 53.066 53.050 -0.664 0.000 0.688 79 N CB -1.018 37.007 38.487 -0.769 0.000 0.928 79 N HN 0.203 nan 8.380 nan 0.000 0.551 80 I N 0.391 120.969 120.570 0.014 0.000 2.465 80 I HA 0.389 4.559 4.170 0.000 0.000 0.291 80 I C -0.129 175.979 176.117 -0.014 0.000 1.014 80 I CA -1.044 60.253 61.300 -0.004 0.000 1.093 80 I CB 1.624 39.517 38.000 -0.179 0.000 1.267 80 I HN 0.037 nan 8.210 nan 0.000 0.431 81 L N 7.204 128.395 121.223 -0.052 0.000 2.325 81 L HA 0.557 4.897 4.340 0.000 0.000 0.279 81 L C -1.368 175.396 176.870 -0.177 0.000 1.054 81 L CA 0.111 54.855 54.840 -0.160 0.000 0.804 81 L CB 0.748 42.674 42.059 -0.222 0.000 1.200 81 L HN 0.323 nan 8.230 nan 0.000 0.436 82 Y N 4.367 124.898 120.300 0.384 0.000 2.562 82 Y HA 0.711 5.261 4.550 0.000 0.000 0.343 82 Y C -0.858 175.204 175.900 0.270 0.000 1.025 82 Y CA -0.948 57.349 58.100 0.329 0.000 1.082 82 Y CB 1.842 40.395 38.460 0.154 0.000 1.264 82 Y HN 0.469 nan 8.280 nan 0.000 0.478 83 L N 2.496 123.749 121.223 0.050 0.000 2.518 83 L HA 0.412 4.752 4.340 0.000 0.000 0.262 83 L C -1.458 175.198 176.870 -0.356 0.000 0.982 83 L CA -0.582 54.028 54.840 -0.383 0.000 0.873 83 L CB 1.247 42.519 42.059 -1.311 0.000 1.198 83 L HN 0.520 nan 8.230 nan 0.000 0.427 84 Q N 5.501 125.169 119.800 -0.219 0.000 2.314 84 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 84 Q C -0.951 174.798 176.000 -0.418 0.000 0.975 84 Q CA 0.213 55.865 55.803 -0.252 0.000 0.933 84 Q CB 1.621 30.280 28.738 -0.133 0.000 1.195 84 Q HN 0.670 nan 8.270 nan 0.000 0.426 85 M N 1.576 120.834 119.600 -0.570 0.000 2.364 85 M HA 0.403 4.883 4.480 0.000 0.000 0.334 85 M C -0.127 175.924 176.300 -0.415 0.000 1.107 85 M CA -0.396 54.389 55.300 -0.859 0.000 0.988 85 M CB 2.054 33.938 32.600 -1.193 0.000 1.673 85 M HN 0.642 nan 8.290 nan 0.000 0.441 86 S N -0.142 115.427 115.700 -0.219 0.000 2.705 86 S HA 0.651 5.121 4.470 0.000 0.000 0.280 86 S C -0.104 174.517 174.600 0.034 0.000 1.174 86 S CA -0.646 57.506 58.200 -0.080 0.000 0.823 86 S CB 1.527 64.690 63.200 -0.062 0.000 1.162 86 S HN 0.752 nan 8.310 nan 0.000 0.487 87 S N -0.267 115.443 115.700 0.016 0.000 3.581 87 S HA -0.146 4.324 4.470 0.000 0.000 0.354 87 S C 0.172 174.816 174.600 0.073 0.000 1.059 87 S CA 0.562 58.784 58.200 0.036 0.000 1.060 87 S CB -2.153 61.069 63.200 0.038 0.000 0.908 87 S HN 0.679 nan 8.310 nan 0.000 0.475 88 L N 1.028 122.285 121.223 0.058 0.000 2.490 88 L HA 0.227 4.567 4.340 0.000 0.000 0.274 88 L C 1.066 177.973 176.870 0.062 0.000 1.201 88 L CA 0.651 55.539 54.840 0.081 0.000 0.869 88 L CB 0.289 42.357 42.059 0.016 0.000 1.123 88 L HN 0.313 nan 8.230 nan 0.000 0.484 89 R N 0.577 121.127 120.500 0.084 0.000 2.912 89 R HA 0.298 4.638 4.340 0.000 0.000 0.262 89 R C 0.963 177.304 176.300 0.069 0.000 1.057 89 R CA -0.350 55.783 56.100 0.055 0.000 0.981 89 R CB 1.479 31.803 30.300 0.040 0.000 1.201 89 R HN 0.666 nan 8.270 nan 0.000 0.484 90 S N 0.017 115.747 115.700 0.050 0.000 2.419 90 S HA -0.147 4.323 4.470 0.000 0.000 0.233 90 S C 1.118 175.763 174.600 0.075 0.000 1.016 90 S CA 1.184 59.421 58.200 0.061 0.000 0.974 90 S CB -0.192 63.031 63.200 0.037 0.000 0.786 90 S HN 0.566 nan 8.310 nan 0.000 0.492 91 E N 1.715 121.952 120.200 0.061 0.000 2.338 91 E HA -0.023 4.327 4.350 0.000 0.000 0.197 91 E C 1.113 177.767 176.600 0.091 0.000 1.007 91 E CA 0.927 57.361 56.400 0.058 0.000 0.849 91 E CB -0.309 29.409 29.700 0.030 0.000 0.774 91 E HN 0.528 nan 8.360 nan 0.000 0.506 92 D N 0.102 120.584 120.400 0.138 0.000 2.363 92 D HA -0.028 4.612 4.640 0.000 0.000 0.220 92 D C -0.095 176.378 176.300 0.289 0.000 0.994 92 D CA 0.512 54.664 54.000 0.253 0.000 0.890 92 D CB -0.113 40.883 40.800 0.326 0.000 0.906 92 D HN 0.027 nan 8.370 nan 0.000 0.530 93 T N 1.450 116.119 114.554 0.192 0.000 2.784 93 T HA 0.455 4.805 4.350 0.000 0.000 0.291 93 T C 0.223 175.023 174.700 0.168 0.000 0.942 93 T CA 0.011 62.225 62.100 0.190 0.000 1.161 93 T CB 0.684 69.643 68.868 0.152 0.000 0.885 93 T HN 0.135 nan 8.240 nan 0.000 0.534 94 A N 3.963 126.910 122.820 0.211 0.000 2.483 94 A HA 0.709 5.029 4.320 0.000 0.000 0.294 94 A C -1.349 176.307 177.584 0.120 0.000 1.077 94 A CA -1.005 51.079 52.037 0.079 0.000 0.633 94 A CB 0.995 19.924 19.000 -0.119 0.000 1.318 94 A HN 0.664 nan 8.150 nan 0.000 0.455 95 M N 1.044 120.655 119.600 0.019 0.000 2.113 95 M HA 0.661 5.141 4.480 0.000 0.000 0.352 95 M C -1.990 174.244 176.300 -0.111 0.000 1.170 95 M CA -0.096 55.211 55.300 0.011 0.000 1.053 95 M CB 0.083 32.678 32.600 -0.009 0.000 1.601 95 M HN 0.459 nan 8.290 nan 0.000 0.459 96 Y N 4.828 125.093 120.300 -0.058 0.000 2.341 96 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 96 Y C -0.017 175.942 175.900 0.098 0.000 0.997 96 Y CA -0.220 57.937 58.100 0.095 0.000 1.149 96 Y CB 0.602 39.119 38.460 0.095 0.000 1.171 96 Y HN 0.524 nan 8.280 nan 0.000 0.494 97 H N 2.393 121.695 119.070 0.387 0.000 2.469 97 H HA 0.413 4.969 4.556 0.000 0.000 0.342 97 H C -0.493 174.802 175.328 -0.056 0.000 1.115 97 H CA -0.954 55.212 56.048 0.196 0.000 1.204 97 H CB 1.417 31.273 29.762 0.156 0.000 1.492 97 H HN 0.788 nan 8.280 nan 0.000 0.499 98 c N 3.348 121.770 118.600 -0.296 0.000 2.365 98 c HA 0.803 5.373 4.570 0.000 0.000 0.351 98 c C 0.381 174.223 174.090 -0.412 0.000 1.240 98 c CA -0.799 55.051 56.329 -0.799 0.000 2.062 98 c CB -1.024 40.815 42.510 -1.118 0.000 2.387 98 c HN 0.630 nan 8.230 nan 0.000 0.537 99 I N 2.109 122.438 120.570 -0.401 0.000 2.647 99 I HA 0.560 4.730 4.170 0.000 0.000 0.295 99 I C -0.090 175.981 176.117 -0.077 0.000 1.078 99 I CA -0.691 60.431 61.300 -0.296 0.000 1.048 99 I CB 1.653 39.294 38.000 -0.598 0.000 1.239 99 I HN 0.743 nan 8.210 nan 0.000 0.421 100 R N 2.930 123.428 120.500 -0.003 0.000 2.460 100 R HA 0.759 5.099 4.340 0.000 0.000 0.303 100 R C -0.512 175.800 176.300 0.021 0.000 0.968 100 R CA -0.365 55.717 56.100 -0.030 0.000 0.889 100 R CB 1.802 31.905 30.300 -0.329 0.000 1.123 100 R HN 0.922 nan 8.270 nan 0.000 0.455 101 G N 1.762 110.597 108.800 0.058 0.000 2.630 101 G HA2 0.325 4.285 3.960 0.000 0.000 0.296 101 G HA3 0.325 4.285 3.960 0.000 0.000 0.296 101 G C -1.513 173.434 174.900 0.079 0.000 1.285 101 G CA -0.629 44.495 45.100 0.040 0.000 0.958 101 G HN 0.571 nan 8.290 nan 0.000 0.479 102 D N -0.005 120.395 120.400 0.001 0.000 2.233 102 D HA 0.381 5.021 4.640 0.000 0.000 0.240 102 D C 0.705 176.917 176.300 -0.146 0.000 1.074 102 D CA -0.225 53.776 54.000 0.001 0.000 0.838 102 D CB 1.655 42.458 40.800 0.004 0.000 1.124 102 D HN 0.148 nan 8.370 nan 0.000 0.475 103 S N 1.050 116.658 115.700 -0.152 0.000 3.121 103 S HA -0.067 4.403 4.470 0.000 0.000 0.253 103 S C 0.290 174.763 174.600 -0.211 0.000 1.025 103 S CA -0.116 57.978 58.200 -0.176 0.000 1.145 103 S CB -0.904 62.227 63.200 -0.116 0.000 0.917 103 S HN 0.377 nan 8.310 nan 0.000 0.530 104 V N 0.671 120.463 119.914 -0.203 0.000 3.202 104 V HA -0.268 3.852 4.120 0.000 0.000 0.258 104 V C 1.383 177.327 176.094 -0.249 0.000 1.750 104 V CA 0.885 63.095 62.300 -0.151 0.000 1.639 104 V CB -0.462 31.342 31.823 -0.031 0.000 0.838 104 V HN 0.704 nan 8.190 nan 0.000 0.434 105 W N 3.458 124.543 121.300 -0.359 0.000 2.380 105 W HA 0.062 4.722 4.660 0.000 0.000 0.317 105 W C 1.277 177.459 176.519 -0.562 0.000 1.196 105 W CA 0.901 57.843 57.345 -0.672 0.000 1.307 105 W CB -0.057 28.618 29.460 -1.307 0.000 1.157 105 W HN 0.602 nan 8.180 nan 0.000 0.483 106 F N 0.137 120.218 119.950 0.220 0.000 2.389 106 F HA 0.257 4.784 4.527 0.000 0.000 0.327 106 F C 0.991 176.925 175.800 0.224 0.000 1.204 106 F CA -0.598 57.450 58.000 0.079 0.000 1.209 106 F CB 0.250 39.238 39.000 -0.019 0.000 1.460 106 F HN -0.311 nan 8.300 nan 0.000 0.537 107 T N 0.220 114.939 114.554 0.274 0.000 2.737 107 T HA -0.149 4.201 4.350 0.000 0.000 0.265 107 T C -0.116 174.810 174.700 0.377 0.000 1.038 107 T CA 1.300 63.553 62.100 0.255 0.000 1.144 107 T CB -0.018 68.928 68.868 0.130 0.000 0.866 107 T HN 0.270 nan 8.240 nan 0.000 0.434 108 F N 0.752 120.804 119.950 0.169 0.000 2.539 108 F HA 0.521 5.048 4.527 0.000 0.000 0.318 108 F C -2.050 173.897 175.800 0.244 0.000 1.135 108 F CA -2.212 55.902 58.000 0.190 0.000 0.915 108 F CB 1.234 40.235 39.000 0.001 0.000 1.176 108 F HN -0.019 nan 8.300 nan 0.000 0.440 109 W N 4.353 125.225 121.300 -0.713 0.000 2.570 109 W HA 0.697 5.357 4.660 0.000 0.000 0.337 109 W C 0.386 176.485 176.519 -0.700 0.000 1.067 109 W CA -1.013 56.011 57.345 -0.535 0.000 1.229 109 W CB 1.406 30.643 29.460 -0.370 0.000 1.355 109 W HN 0.801 nan 8.180 nan 0.000 0.555 110 G N 0.763 109.527 108.800 -0.060 0.000 2.547 110 G HA2 0.306 4.266 3.960 0.000 0.000 0.291 110 G HA3 0.306 4.266 3.960 0.000 0.000 0.291 110 G C 0.141 175.159 174.900 0.196 0.000 1.211 110 G CA -0.458 44.648 45.100 0.010 0.000 0.950 110 G HN 0.490 nan 8.290 nan 0.000 0.504 111 Q N -0.431 119.464 119.800 0.158 0.000 2.297 111 Q HA 0.339 4.679 4.340 0.000 0.000 0.204 111 Q C 1.312 177.436 176.000 0.207 0.000 0.962 111 Q CA 0.730 56.646 55.803 0.188 0.000 0.879 111 Q CB -0.322 28.482 28.738 0.109 0.000 0.947 111 Q HN 1.372 nan 8.270 nan 0.000 0.462 112 G N -0.912 107.945 108.800 0.095 0.000 2.663 112 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 112 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 112 G C -0.867 174.017 174.900 -0.027 0.000 1.288 112 G CA -0.444 44.550 45.100 -0.177 0.000 0.836 112 G HN 0.213 nan 8.290 nan 0.000 0.584 113 T N -0.159 114.404 114.554 0.015 0.000 2.928 113 T HA 0.542 4.892 4.350 0.000 0.000 0.296 113 T C -0.382 174.372 174.700 0.090 0.000 1.000 113 T CA -0.320 61.821 62.100 0.068 0.000 0.989 113 T CB 1.084 70.014 68.868 0.104 0.000 1.005 113 T HN 1.482 nan 8.240 nan 0.000 0.442 114 L N 6.323 127.585 121.223 0.066 0.000 2.367 114 L HA 0.671 5.011 4.340 0.000 0.000 0.275 114 L C -0.844 176.078 176.870 0.088 0.000 1.129 114 L CA 0.206 55.102 54.840 0.092 0.000 0.839 114 L CB 0.878 42.970 42.059 0.055 0.000 1.133 114 L HN 0.461 nan 8.230 nan 0.000 0.453 115 V N 4.375 124.377 119.914 0.148 0.000 2.444 115 V HA 0.452 4.572 4.120 0.000 0.000 0.294 115 V C -0.246 175.923 176.094 0.126 0.000 1.022 115 V CA -0.486 61.859 62.300 0.076 0.000 0.850 115 V CB 1.791 33.589 31.823 -0.042 0.000 0.992 115 V HN 0.865 nan 8.190 nan 0.000 0.426 116 T N 4.597 119.209 114.554 0.098 0.000 2.788 116 T HA 0.453 4.803 4.350 0.000 0.000 0.296 116 T C -0.287 174.495 174.700 0.137 0.000 1.009 116 T CA -0.365 61.819 62.100 0.139 0.000 0.949 116 T CB 1.362 70.323 68.868 0.155 0.000 0.946 116 T HN 0.292 nan 8.240 nan 0.000 0.453 117 V N 3.567 123.560 119.914 0.131 0.000 2.318 117 V HA 0.701 4.822 4.120 0.000 0.000 0.271 117 V C 0.211 176.363 176.094 0.098 0.000 1.030 117 V CA -0.231 62.126 62.300 0.096 0.000 0.844 117 V CB 0.867 32.738 31.823 0.080 0.000 1.015 117 V HN 0.925 nan 8.190 nan 0.000 0.460 118 S N 3.291 119.039 115.700 0.080 0.000 2.565 118 S HA 0.707 5.177 4.470 0.000 0.000 0.269 118 S C 0.549 175.103 174.600 -0.077 0.000 1.153 118 S CA 0.290 58.496 58.200 0.010 0.000 0.835 118 S CB 2.073 65.308 63.200 0.059 0.000 1.122 118 S HN 0.799 nan 8.310 nan 0.000 0.462 119 A N 1.903 124.635 122.820 -0.147 0.000 2.095 119 A HA 0.699 5.019 4.320 0.000 0.000 0.212 119 A C 1.216 178.641 177.584 -0.266 0.000 1.162 119 A CA 0.808 52.752 52.037 -0.155 0.000 0.753 119 A CB -0.936 17.994 19.000 -0.117 0.000 0.840 119 A HN 1.498 nan 8.150 nan 0.000 0.468 120 A N 0.160 122.688 122.820 -0.487 0.000 2.583 120 A HA 0.352 4.672 4.320 0.000 0.000 0.231 120 A C 0.277 177.478 177.584 -0.638 0.000 1.065 120 A CA 0.538 52.125 52.037 -0.749 0.000 0.760 120 A CB 0.000 18.125 19.000 -1.459 0.000 1.001 120 A HN 0.303 nan 8.150 nan 0.000 0.509 121 K N 0.012 120.213 120.400 -0.331 0.000 2.221 121 K HA 0.512 4.832 4.320 0.000 0.000 0.243 121 K C -0.201 176.501 176.600 0.169 0.000 0.968 121 K CA -0.295 55.961 56.287 -0.051 0.000 0.846 121 K CB 1.349 33.839 32.500 -0.017 0.000 1.141 121 K HN 0.612 nan 8.250 nan 0.000 0.434 122 T N 2.276 116.993 114.554 0.271 0.000 2.738 122 T HA 0.070 4.420 4.350 0.000 0.000 0.277 122 T C -0.418 174.448 174.700 0.277 0.000 0.981 122 T CA 0.557 62.861 62.100 0.340 0.000 1.211 122 T CB -0.432 68.561 68.868 0.208 0.000 0.932 122 T HN 0.391 nan 8.240 nan 0.000 0.522 123 T N 3.238 118.005 114.554 0.355 0.000 2.840 123 T HA 0.594 4.944 4.350 0.000 0.000 0.287 123 T C 0.324 175.168 174.700 0.239 0.000 0.991 123 T CA -0.729 61.516 62.100 0.242 0.000 0.964 123 T CB 1.423 70.400 68.868 0.181 0.000 0.954 123 T HN 0.717 nan 8.240 nan 0.000 0.438 124 A N 5.692 128.625 122.820 0.189 0.000 2.462 124 A HA 0.557 4.877 4.320 0.000 0.000 0.243 124 A C -1.947 175.656 177.584 0.030 0.000 1.076 124 A CA -1.033 51.090 52.037 0.145 0.000 0.773 124 A CB -0.269 18.799 19.000 0.113 0.000 1.010 124 A HN 0.540 nan 8.150 nan 0.000 0.493 125 P HA 0.205 nan 4.420 nan 0.000 0.274 125 P C -0.583 176.656 177.300 -0.100 0.000 1.246 125 P CA -0.301 62.772 63.100 -0.044 0.000 0.795 125 P CB 0.905 32.505 31.700 -0.166 0.000 1.006 126 S N 0.342 115.956 115.700 -0.143 0.000 2.420 126 S HA 0.313 4.783 4.470 0.000 0.000 0.313 126 S C -0.031 174.213 174.600 -0.593 0.000 1.079 126 S CA -0.584 57.396 58.200 -0.365 0.000 1.104 126 S CB 0.317 63.307 63.200 -0.350 0.000 0.969 126 S HN 0.168 nan 8.310 nan 0.000 0.471 127 V N 5.257 124.850 119.914 -0.536 0.000 2.370 127 V HA 0.416 4.536 4.120 0.000 0.000 0.279 127 V C -1.100 174.739 176.094 -0.426 0.000 1.029 127 V CA -0.523 61.533 62.300 -0.407 0.000 0.870 127 V CB 0.138 31.826 31.823 -0.226 0.000 0.984 127 V HN 0.726 nan 8.190 nan 0.000 0.451 128 Y N 6.028 126.335 120.300 0.012 0.000 2.429 128 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 128 Y C -2.223 173.700 175.900 0.039 0.000 1.004 128 Y CA -3.272 54.844 58.100 0.027 0.000 1.075 128 Y CB 1.986 40.466 38.460 0.034 0.000 1.214 128 Y HN 0.409 nan 8.280 nan 0.000 0.455 129 P HA 0.259 nan 4.420 nan 0.000 0.287 129 P C -0.983 176.410 177.300 0.156 0.000 1.281 129 P CA -0.143 63.059 63.100 0.170 0.000 0.781 129 P CB 1.254 33.049 31.700 0.158 0.000 0.903 130 L N 3.156 124.464 121.223 0.142 0.000 2.287 130 L HA 0.499 4.839 4.340 0.000 0.000 0.280 130 L C 0.773 177.672 176.870 0.049 0.000 1.055 130 L CA -0.727 54.172 54.840 0.098 0.000 0.863 130 L CB 0.940 43.058 42.059 0.099 0.000 1.245 130 L HN 0.367 nan 8.230 nan 0.000 0.432 131 A N 5.270 128.135 122.820 0.075 0.000 2.309 131 A HA 0.733 5.053 4.320 0.000 0.000 0.298 131 A C -2.234 175.407 177.584 0.094 0.000 1.165 131 A CA -1.315 50.783 52.037 0.102 0.000 0.821 131 A CB 0.192 19.320 19.000 0.214 0.000 1.102 131 A HN 0.417 nan 8.150 nan 0.000 0.500 132 P HA 0.246 nan 4.420 nan 0.000 0.269 132 P C -0.275 177.095 177.300 0.118 0.000 1.217 132 P CA -0.174 62.985 63.100 0.099 0.000 0.783 132 P CB 0.436 32.216 31.700 0.134 0.000 0.898 133 V N -0.432 119.529 119.914 0.079 0.000 2.539 133 V HA 0.161 4.281 4.120 0.000 0.000 0.292 133 V C 1.504 177.638 176.094 0.067 0.000 1.045 133 V CA -0.546 61.793 62.300 0.065 0.000 0.945 133 V CB 0.453 32.301 31.823 0.042 0.000 0.993 133 V HN 0.938 nan 8.190 nan 0.000 0.464 134 C N 2.592 121.927 119.300 0.059 0.000 2.393 134 C HA 0.004 4.464 4.460 0.000 0.000 0.292 134 C C 2.225 177.239 174.990 0.041 0.000 1.347 134 C CA 1.040 60.088 59.018 0.050 0.000 1.810 134 C CB -1.978 25.783 27.740 0.034 0.000 1.899 134 C HN 1.193 nan 8.230 nan 0.000 0.532 135 G N -0.791 108.030 108.800 0.036 0.000 2.880 135 G HA2 0.080 4.040 3.960 0.000 0.000 0.209 135 G HA3 0.080 4.040 3.960 0.000 0.000 0.209 135 G C 1.162 176.081 174.900 0.032 0.000 1.157 135 G CA 0.687 45.805 45.100 0.029 0.000 0.779 135 G HN 0.549 nan 8.290 nan 0.000 0.539 136 D N -0.059 120.366 120.400 0.041 0.000 2.389 136 D HA 0.015 4.655 4.640 0.000 0.000 0.206 136 D C 2.451 178.783 176.300 0.053 0.000 1.055 136 D CA 0.943 54.968 54.000 0.041 0.000 0.856 136 D CB 0.313 41.137 40.800 0.039 0.000 0.957 136 D HN 0.369 nan 8.370 nan 0.000 0.509 137 T N -1.923 112.672 114.554 0.068 0.000 3.144 137 T HA -0.010 4.340 4.350 0.000 0.000 0.249 137 T C 1.431 176.166 174.700 0.059 0.000 1.089 137 T CA 0.385 62.537 62.100 0.086 0.000 0.989 137 T CB -0.347 68.591 68.868 0.117 0.000 0.992 137 T HN -0.017 nan 8.240 nan 0.000 0.540 138 T N -1.528 113.051 114.554 0.042 0.000 3.169 138 T HA 0.468 4.818 4.350 0.000 0.000 0.250 138 T C 1.021 175.737 174.700 0.026 0.000 1.111 138 T CA -0.176 61.942 62.100 0.029 0.000 1.010 138 T CB 0.043 68.924 68.868 0.023 0.000 0.984 138 T HN 0.471 nan 8.240 nan 0.000 0.537 139 G N 0.986 109.805 108.800 0.031 0.000 2.887 139 G HA2 0.461 4.421 3.960 0.000 0.000 0.277 139 G HA3 0.461 4.421 3.960 0.000 0.000 0.277 139 G C 0.934 175.849 174.900 0.026 0.000 1.346 139 G CA -0.106 45.009 45.100 0.025 0.000 1.058 139 G HN 0.209 nan 8.290 nan 0.000 0.535 140 S N -1.385 114.328 115.700 0.020 0.000 2.428 140 S HA 0.124 4.594 4.470 0.000 0.000 0.230 140 S C 1.089 175.702 174.600 0.022 0.000 1.014 140 S CA 0.983 59.194 58.200 0.019 0.000 0.957 140 S CB -0.087 63.121 63.200 0.013 0.000 0.784 140 S HN 0.367 nan 8.310 nan 0.000 0.499 141 S N -0.258 115.454 115.700 0.020 0.000 2.677 141 S HA 0.793 5.263 4.470 0.000 0.000 0.304 141 S C -1.105 173.511 174.600 0.025 0.000 1.108 141 S CA -0.561 57.648 58.200 0.015 0.000 0.944 141 S CB 2.007 65.207 63.200 -0.002 0.000 1.127 141 S HN 0.384 nan 8.310 nan 0.000 0.511 142 V N 1.270 121.192 119.914 0.013 0.000 2.888 142 V HA 0.709 4.829 4.120 0.000 0.000 0.309 142 V C -1.320 174.726 176.094 -0.080 0.000 1.114 142 V CA -0.185 62.123 62.300 0.013 0.000 0.940 142 V CB 2.253 34.143 31.823 0.112 0.000 1.021 142 V HN 0.906 nan 8.190 nan 0.000 0.426 143 T N 7.626 122.121 114.554 -0.099 0.000 2.792 143 T HA 0.650 5.001 4.350 0.000 0.000 0.280 143 T C -0.490 174.068 174.700 -0.238 0.000 0.990 143 T CA -0.270 61.736 62.100 -0.157 0.000 0.960 143 T CB 1.066 69.892 68.868 -0.070 0.000 0.939 143 T HN 0.569 nan 8.240 nan 0.000 0.439 144 L N 1.768 122.771 121.223 -0.367 0.000 2.313 144 L HA 0.937 5.277 4.340 0.000 0.000 0.268 144 L C 0.707 177.449 176.870 -0.214 0.000 1.010 144 L CA -0.962 53.634 54.840 -0.407 0.000 0.814 144 L CB 1.904 43.561 42.059 -0.671 0.000 1.304 144 L HN 0.788 nan 8.230 nan 0.000 0.441 145 G N -0.863 107.932 108.800 -0.009 0.000 2.766 145 G HA2 0.574 4.534 3.960 0.000 0.000 0.288 145 G HA3 0.574 4.534 3.960 0.000 0.000 0.288 145 G C -2.186 172.949 174.900 0.391 0.000 1.408 145 G CA -0.359 44.871 45.100 0.217 0.000 0.852 145 G HN 0.620 nan 8.290 nan 0.000 0.487 146 c N 0.212 119.023 118.600 0.353 0.000 2.716 146 c HA 0.612 5.183 4.570 0.000 0.000 0.366 146 c C -1.327 172.852 174.090 0.147 0.000 1.073 146 c CA -0.708 55.739 56.329 0.195 0.000 1.260 146 c CB 0.362 42.867 42.510 -0.008 0.000 1.755 146 c HN 0.823 nan 8.230 nan 0.000 0.475 147 L N 7.277 128.583 121.223 0.139 0.000 2.277 147 L HA 0.666 5.006 4.340 0.000 0.000 0.284 147 L C -0.596 176.321 176.870 0.079 0.000 1.028 147 L CA 0.111 55.039 54.840 0.147 0.000 0.835 147 L CB 1.275 43.465 42.059 0.218 0.000 1.215 147 L HN 0.498 nan 8.230 nan 0.000 0.425 148 V N 5.918 125.866 119.914 0.056 0.000 2.320 148 V HA 0.353 4.474 4.120 0.000 0.000 0.265 148 V C 0.331 176.501 176.094 0.128 0.000 1.048 148 V CA -0.538 61.765 62.300 0.004 0.000 0.865 148 V CB 0.546 32.337 31.823 -0.053 0.000 1.043 148 V HN 0.711 nan 8.190 nan 0.000 0.474 149 K N 3.351 123.793 120.400 0.070 0.000 2.123 149 K HA 0.589 4.909 4.320 0.000 0.000 0.259 149 K C 0.864 177.542 176.600 0.129 0.000 0.960 149 K CA 0.050 56.414 56.287 0.129 0.000 0.872 149 K CB 1.457 34.053 32.500 0.160 0.000 1.079 149 K HN 0.858 nan 8.250 nan 0.000 0.440 150 G N 3.720 112.575 108.800 0.093 0.000 2.369 150 G HA2 -0.273 3.687 3.960 0.000 0.000 0.286 150 G HA3 -0.273 3.687 3.960 0.000 0.000 0.286 150 G C -0.625 174.325 174.900 0.083 0.000 0.938 150 G CA 1.167 46.292 45.100 0.043 0.000 1.271 150 G HN 0.627 nan 8.290 nan 0.000 0.488 151 Y N -1.571 118.748 120.300 0.032 0.000 2.567 151 Y HA 0.884 5.434 4.550 -0.000 0.000 0.333 151 Y C -0.431 175.584 175.900 0.192 0.000 1.106 151 Y CA -3.162 54.914 58.100 -0.041 0.000 1.157 151 Y CB 1.522 39.764 38.460 -0.363 0.000 1.277 151 Y HN 0.379 nan 8.280 nan 0.000 0.490 152 F N 3.213 123.280 119.950 0.195 0.000 2.654 152 F HA 0.547 5.074 4.527 0.000 0.000 0.314 152 F C -2.905 173.141 175.800 0.411 0.000 1.116 152 F CA -2.085 56.083 58.000 0.280 0.000 1.017 152 F CB 2.164 41.257 39.000 0.154 0.000 1.285 152 F HN 0.449 nan 8.300 nan 0.000 0.448 153 P HA 0.213 nan 4.420 nan 0.000 0.333 153 P C -1.008 176.173 177.300 -0.198 0.000 1.315 153 P CA -0.109 62.348 63.100 -1.071 0.000 0.746 153 P CB 1.051 32.206 31.700 -0.908 0.000 1.575 154 E N -0.252 119.716 120.200 -0.386 0.000 2.283 154 E HA 0.390 4.740 4.350 0.000 0.000 0.267 154 E C -1.864 174.680 176.600 -0.094 0.000 1.045 154 E CA -1.770 54.510 56.400 -0.200 0.000 0.884 154 E CB 0.717 30.059 29.700 -0.596 0.000 1.106 154 E HN 0.374 nan 8.360 nan 0.000 0.408 155 P HA 0.356 nan 4.420 nan 0.000 0.321 155 P C -1.361 175.931 177.300 -0.014 0.000 1.277 155 P CA -0.561 62.540 63.100 0.001 0.000 0.839 155 P CB 1.248 32.916 31.700 -0.053 0.000 1.352 156 V N -3.794 116.015 119.914 -0.175 0.000 2.914 156 V HA 0.812 4.932 4.120 0.000 0.000 0.314 156 V C -0.445 175.543 176.094 -0.177 0.000 1.084 156 V CA -0.730 61.410 62.300 -0.267 0.000 0.963 156 V CB 1.217 32.642 31.823 -0.664 0.000 1.025 156 V HN 0.729 nan 8.190 nan 0.000 0.432 157 T N 2.134 116.598 114.554 -0.151 0.000 2.842 157 T HA 0.662 5.012 4.350 0.000 0.000 0.308 157 T C -0.663 173.944 174.700 -0.155 0.000 1.041 157 T CA -0.311 61.715 62.100 -0.124 0.000 0.964 157 T CB 0.932 69.745 68.868 -0.093 0.000 0.972 157 T HN 1.001 nan 8.240 nan 0.000 0.460 158 L N 4.412 125.535 121.223 -0.167 0.000 2.307 158 L HA 0.759 5.099 4.340 0.000 0.000 0.284 158 L C -0.091 176.629 176.870 -0.251 0.000 1.023 158 L CA -0.215 54.481 54.840 -0.239 0.000 0.810 158 L CB 1.483 43.391 42.059 -0.253 0.000 1.231 158 L HN 1.026 nan 8.230 nan 0.000 0.423 159 T N -0.576 113.781 114.554 -0.327 0.000 2.864 159 T HA 0.553 4.903 4.350 0.000 0.000 0.289 159 T C -1.340 173.100 174.700 -0.432 0.000 1.082 159 T CA -0.683 61.263 62.100 -0.256 0.000 1.009 159 T CB 1.199 70.005 68.868 -0.104 0.000 1.234 159 T HN 0.553 nan 8.240 nan 0.000 0.526 160 W N 1.049 122.328 121.300 -0.036 0.000 2.471 160 W HA 0.545 5.205 4.660 -0.000 0.000 0.318 160 W C 0.144 176.649 176.519 -0.024 0.000 1.034 160 W CA -0.451 56.874 57.345 -0.034 0.000 1.224 160 W CB 0.883 30.315 29.460 -0.047 0.000 1.335 160 W HN 0.802 nan 8.180 nan 0.000 0.452 161 N N 1.768 120.584 118.700 0.192 0.000 2.714 161 N HA -0.259 4.481 4.740 0.000 0.000 0.250 161 N C 0.267 175.818 175.510 0.068 0.000 1.117 161 N CA 1.848 54.971 53.050 0.121 0.000 0.719 161 N CB -1.592 36.974 38.487 0.131 0.000 1.081 161 N HN 0.524 nan 8.380 nan 0.000 0.557 162 S N -3.822 111.899 115.700 0.035 0.000 3.315 162 S HA -0.098 4.372 4.470 0.000 0.000 0.283 162 S C 1.202 175.812 174.600 0.016 0.000 1.279 162 S CA 1.508 59.712 58.200 0.007 0.000 0.984 162 S CB -1.549 61.655 63.200 0.008 0.000 1.184 162 S HN 1.683 nan 8.310 nan 0.000 0.653 163 G N -0.412 108.413 108.800 0.043 0.000 2.195 163 G HA2 -0.298 3.663 3.960 0.000 0.000 0.224 163 G HA3 -0.298 3.663 3.960 0.000 0.000 0.224 163 G C 0.743 175.673 174.900 0.050 0.000 0.990 163 G CA 0.612 45.739 45.100 0.044 0.000 0.639 163 G HN 0.973 nan 8.290 nan 0.000 0.514 164 S N -0.726 115.006 115.700 0.054 0.000 2.423 164 S HA 0.122 4.592 4.470 0.000 0.000 0.231 164 S C 0.822 175.452 174.600 0.050 0.000 1.014 164 S CA 1.143 59.370 58.200 0.045 0.000 0.965 164 S CB 0.127 63.355 63.200 0.047 0.000 0.785 164 S HN 0.637 nan 8.310 nan 0.000 0.495 165 L N 2.354 123.627 121.223 0.083 0.000 2.297 165 L HA 0.412 4.752 4.340 0.000 0.000 0.277 165 L C 0.760 177.671 176.870 0.068 0.000 1.040 165 L CA -0.228 54.650 54.840 0.063 0.000 0.867 165 L CB 0.515 42.627 42.059 0.088 0.000 1.244 165 L HN 0.083 nan 8.230 nan 0.000 0.433 166 S N 0.521 116.231 115.700 0.017 0.000 2.591 166 S HA 0.162 4.632 4.470 0.000 0.000 0.235 166 S C 0.776 175.351 174.600 -0.041 0.000 1.074 166 S CA 0.323 58.529 58.200 0.009 0.000 0.925 166 S CB -0.283 62.920 63.200 0.006 0.000 0.818 166 S HN 0.613 nan 8.310 nan 0.000 0.535 167 S N 0.953 116.615 115.700 -0.063 0.000 2.603 167 S HA 0.563 5.033 4.470 0.000 0.000 0.268 167 S C 1.192 175.695 174.600 -0.161 0.000 1.317 167 S CA -0.031 58.111 58.200 -0.096 0.000 1.012 167 S CB 0.239 63.398 63.200 -0.069 0.000 0.926 167 S HN 1.587 nan 8.310 nan 0.000 0.539 168 G N -0.274 108.407 108.800 -0.199 0.000 2.225 168 G HA2 -0.184 3.776 3.960 0.000 0.000 0.267 168 G HA3 -0.184 3.776 3.960 0.000 0.000 0.267 168 G C -0.135 174.509 174.900 -0.426 0.000 1.024 168 G CA 0.196 45.128 45.100 -0.281 0.000 0.784 168 G HN 1.050 nan 8.290 nan 0.000 0.507 169 V N -0.143 119.510 119.914 -0.436 0.000 2.513 169 V HA 0.639 4.759 4.120 0.000 0.000 0.299 169 V C -0.059 175.741 176.094 -0.490 0.000 1.035 169 V CA -0.818 61.253 62.300 -0.382 0.000 0.889 169 V CB 1.850 33.600 31.823 -0.122 0.000 0.988 169 V HN 0.428 nan 8.190 nan 0.000 0.440 170 H N 1.268 120.285 119.070 -0.089 0.000 2.991 170 H HA 0.434 4.990 4.556 0.000 0.000 0.304 170 H C -0.500 174.636 175.328 -0.320 0.000 1.040 170 H CA -0.417 55.458 56.048 -0.288 0.000 1.410 170 H CB 1.404 30.927 29.762 -0.397 0.000 1.529 170 H HN 0.589 nan 8.280 nan 0.000 0.509 171 T N 4.309 118.774 114.554 -0.149 0.000 2.749 171 T HA 0.240 4.590 4.350 0.000 0.000 0.287 171 T C -0.199 174.388 174.700 -0.188 0.000 0.970 171 T CA -0.540 61.539 62.100 -0.036 0.000 0.980 171 T CB 0.092 68.982 68.868 0.036 0.000 0.924 171 T HN 0.215 nan 8.240 nan 0.000 0.456 172 F N 3.787 123.804 119.950 0.113 0.000 2.384 172 F HA 0.395 4.922 4.527 0.000 0.000 0.338 172 F C -1.727 174.122 175.800 0.081 0.000 1.103 172 F CA -2.642 55.411 58.000 0.087 0.000 1.157 172 F CB -0.011 39.037 39.000 0.080 0.000 1.167 172 F HN 0.333 nan 8.300 nan 0.000 0.529 173 P HA 0.078 nan 4.420 nan 0.000 0.265 173 P C -0.767 176.645 177.300 0.188 0.000 1.187 173 P CA -0.101 63.094 63.100 0.158 0.000 0.766 173 P CB 0.407 32.184 31.700 0.127 0.000 0.820 174 A N 2.890 125.814 122.820 0.173 0.000 2.445 174 A HA 0.476 4.796 4.320 0.000 0.000 0.242 174 A C 0.212 177.937 177.584 0.235 0.000 1.075 174 A CA -0.045 52.126 52.037 0.222 0.000 0.777 174 A CB -0.110 19.026 19.000 0.227 0.000 1.013 174 A HN 0.480 nan 8.150 nan 0.000 0.493 175 V N 0.461 120.509 119.914 0.224 0.000 3.040 175 V HA 0.661 4.782 4.120 0.000 0.000 0.312 175 V C -0.530 175.592 176.094 0.045 0.000 1.115 175 V CA -1.313 61.076 62.300 0.149 0.000 0.998 175 V CB 1.632 33.504 31.823 0.081 0.000 1.042 175 V HN 0.691 nan 8.190 nan 0.000 0.433 176 L N 3.212 124.379 121.223 -0.094 0.000 2.349 176 L HA 0.391 4.731 4.340 0.000 0.000 0.275 176 L C 1.333 178.112 176.870 -0.152 0.000 1.115 176 L CA 0.514 55.183 54.840 -0.286 0.000 0.820 176 L CB 1.161 43.046 42.059 -0.291 0.000 1.135 176 L HN 1.130 nan 8.230 nan 0.000 0.445 177 Q N 1.512 121.218 119.800 -0.157 0.000 2.396 177 Q HA 0.091 4.431 4.340 0.000 0.000 0.220 177 Q C 0.045 175.994 176.000 -0.086 0.000 0.900 177 Q CA 0.452 56.204 55.803 -0.085 0.000 0.925 177 Q CB 0.773 29.478 28.738 -0.055 0.000 1.065 177 Q HN 0.645 nan 8.270 nan 0.000 0.535 178 S N -0.250 115.378 115.700 -0.121 0.000 3.015 178 S HA 0.180 4.650 4.470 0.000 0.000 0.135 178 S C -1.024 173.494 174.600 -0.136 0.000 0.774 178 S CA -0.150 57.987 58.200 -0.104 0.000 0.845 178 S CB -0.398 62.759 63.200 -0.071 0.000 1.565 178 S HN 0.251 nan 8.310 nan 0.000 0.576 179 D N 0.058 120.352 120.400 -0.176 0.000 2.978 179 D HA -0.144 4.496 4.640 0.000 0.000 0.205 179 D C -0.072 176.092 176.300 -0.227 0.000 1.093 179 D CA 1.814 55.690 54.000 -0.206 0.000 1.006 179 D CB -1.211 39.474 40.800 -0.191 0.000 1.116 179 D HN 0.747 nan 8.370 nan 0.000 0.419 180 L N -0.678 120.403 121.223 -0.236 0.000 2.333 180 L HA 0.519 4.859 4.340 0.000 0.000 0.263 180 L C -0.276 176.352 176.870 -0.404 0.000 1.014 180 L CA -1.117 53.613 54.840 -0.184 0.000 0.820 180 L CB 1.440 43.451 42.059 -0.080 0.000 1.352 180 L HN -0.223 nan 8.230 nan 0.000 0.421 181 Y N -0.048 120.043 120.300 -0.349 0.000 2.334 181 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 181 Y C 0.474 176.069 175.900 -0.508 0.000 1.130 181 Y CA -0.202 57.554 58.100 -0.573 0.000 1.163 181 Y CB 1.998 39.817 38.460 -1.069 0.000 1.207 181 Y HN 0.357 nan 8.280 nan 0.000 0.471 182 T N 4.802 119.350 114.554 -0.011 0.000 2.893 182 T HA 0.710 5.060 4.350 0.000 0.000 0.293 182 T C -1.691 173.147 174.700 0.229 0.000 1.027 182 T CA -0.662 61.519 62.100 0.136 0.000 0.988 182 T CB 0.666 69.584 68.868 0.083 0.000 1.043 182 T HN 0.657 nan 8.240 nan 0.000 0.461 183 L N 3.240 124.630 121.223 0.278 0.000 2.465 183 L HA 0.908 5.248 4.340 0.000 0.000 0.257 183 L C -1.135 175.854 176.870 0.197 0.000 0.988 183 L CA -0.501 54.486 54.840 0.246 0.000 0.827 183 L CB 2.206 44.430 42.059 0.275 0.000 1.397 183 L HN 0.789 nan 8.230 nan 0.000 0.410 184 S N 1.458 117.300 115.700 0.236 0.000 2.569 184 S HA 0.808 5.278 4.470 0.000 0.000 0.280 184 S C -1.017 173.831 174.600 0.414 0.000 1.111 184 S CA -0.564 57.786 58.200 0.250 0.000 0.887 184 S CB 1.854 65.150 63.200 0.161 0.000 1.095 184 S HN 0.801 nan 8.310 nan 0.000 0.476 185 S N 0.853 116.785 115.700 0.387 0.000 2.549 185 S HA 0.833 5.303 4.470 0.000 0.000 0.280 185 S C -0.910 174.012 174.600 0.537 0.000 1.109 185 S CA -0.325 58.157 58.200 0.471 0.000 0.905 185 S CB 1.402 64.842 63.200 0.401 0.000 1.081 185 S HN 1.603 nan 8.310 nan 0.000 0.477 186 S N 2.050 118.000 115.700 0.418 0.000 2.542 186 S HA 0.830 5.300 4.470 0.000 0.000 0.293 186 S C -1.127 173.372 174.600 -0.168 0.000 1.089 186 S CA -0.737 57.565 58.200 0.170 0.000 0.961 186 S CB 1.483 64.828 63.200 0.242 0.000 1.062 186 S HN 1.116 nan 8.310 nan 0.000 0.483 187 V N 1.952 121.549 119.914 -0.528 0.000 2.638 187 V HA 0.739 4.859 4.120 0.000 0.000 0.306 187 V C -1.035 174.773 176.094 -0.478 0.000 1.052 187 V CA -0.077 61.795 62.300 -0.714 0.000 0.885 187 V CB 2.122 33.101 31.823 -1.407 0.000 0.999 187 V HN 1.141 nan 8.190 nan 0.000 0.424 188 T N 6.397 120.748 114.554 -0.337 0.000 2.797 188 T HA 0.738 5.088 4.350 0.000 0.000 0.279 188 T C -0.475 174.109 174.700 -0.192 0.000 0.991 188 T CA -0.302 61.666 62.100 -0.220 0.000 0.979 188 T CB 1.371 70.162 68.868 -0.129 0.000 0.943 188 T HN 1.160 nan 8.240 nan 0.000 0.444 189 V N 0.200 120.025 119.914 -0.148 0.000 3.181 189 V HA 0.736 4.856 4.120 0.000 0.000 0.308 189 V C 0.031 176.108 176.094 -0.029 0.000 1.214 189 V CA -1.145 61.100 62.300 -0.090 0.000 1.053 189 V CB 1.474 33.243 31.823 -0.091 0.000 1.069 189 V HN 0.746 nan 8.190 nan 0.000 0.441 190 T N 1.522 116.072 114.554 -0.005 0.000 2.932 190 T HA 0.140 4.490 4.350 0.000 0.000 0.312 190 T C 1.401 176.132 174.700 0.051 0.000 1.071 190 T CA 0.646 62.756 62.100 0.017 0.000 1.128 190 T CB 1.059 69.936 68.868 0.015 0.000 0.984 190 T HN 0.909 nan 8.240 nan 0.000 0.549 191 S N 1.725 117.458 115.700 0.055 0.000 2.440 191 S HA -0.124 4.346 4.470 0.000 0.000 0.238 191 S C 2.296 176.940 174.600 0.074 0.000 1.010 191 S CA 1.177 59.426 58.200 0.082 0.000 0.972 191 S CB -0.305 62.931 63.200 0.059 0.000 0.774 191 S HN 0.904 nan 8.310 nan 0.000 0.501 192 S N 1.043 116.773 115.700 0.049 0.000 2.561 192 S HA -0.035 4.435 4.470 0.000 0.000 0.225 192 S C 1.468 176.097 174.600 0.048 0.000 0.977 192 S CA 0.941 59.163 58.200 0.035 0.000 0.926 192 S CB -0.586 62.627 63.200 0.022 0.000 0.769 192 S HN 0.600 nan 8.310 nan 0.000 0.533 193 T N -2.841 111.762 114.554 0.083 0.000 3.037 193 T HA 0.267 4.617 4.350 0.000 0.000 0.251 193 T C -0.281 174.543 174.700 0.206 0.000 1.079 193 T CA -0.310 61.855 62.100 0.108 0.000 1.067 193 T CB -0.235 68.685 68.868 0.087 0.000 0.948 193 T HN 0.617 nan 8.240 nan 0.000 0.496 194 W N 2.024 123.316 121.300 -0.014 0.000 3.479 194 W HA 0.444 5.104 4.660 0.000 0.000 0.304 194 W C -2.690 173.826 176.519 -0.005 0.000 1.243 194 W CA -1.770 55.570 57.345 -0.008 0.000 1.202 194 W CB 1.614 31.064 29.460 -0.016 0.000 1.346 194 W HN -0.284 nan 8.180 nan 0.000 0.539 195 P HA -0.002 nan 4.420 nan 0.000 0.255 195 P C 1.027 178.042 177.300 -0.475 0.000 1.427 195 P CA 0.781 63.095 63.100 -1.309 0.000 0.863 195 P CB -0.010 30.687 31.700 -1.673 0.000 1.444 196 S N -1.738 113.830 115.700 -0.220 0.000 2.419 196 S HA -0.114 4.356 4.470 0.000 0.000 0.233 196 S C 0.978 175.551 174.600 -0.046 0.000 1.016 196 S CA 0.685 58.821 58.200 -0.106 0.000 0.974 196 S CB -0.472 62.697 63.200 -0.050 0.000 0.786 196 S HN 0.166 nan 8.310 nan 0.000 0.492 197 Q N 1.130 120.937 119.800 0.013 0.000 2.399 197 Q HA 0.614 4.954 4.340 0.000 0.000 0.276 197 Q C -0.859 175.242 176.000 0.168 0.000 1.098 197 Q CA -0.440 55.409 55.803 0.077 0.000 0.827 197 Q CB 2.218 31.014 28.738 0.098 0.000 1.386 197 Q HN 0.424 nan 8.270 nan 0.000 0.443 198 S N 0.754 116.551 115.700 0.162 0.000 2.525 198 S HA 0.722 5.192 4.470 0.000 0.000 0.278 198 S C -0.285 174.458 174.600 0.238 0.000 1.234 198 S CA -0.628 57.708 58.200 0.226 0.000 1.058 198 S CB 0.385 63.673 63.200 0.148 0.000 0.983 198 S HN 0.516 nan 8.310 nan 0.000 0.495 199 I N 2.388 123.132 120.570 0.289 0.000 2.466 199 I HA 0.385 4.555 4.170 0.000 0.000 0.289 199 I C -0.382 175.887 176.117 0.254 0.000 1.026 199 I CA -0.340 61.087 61.300 0.212 0.000 1.078 199 I CB 2.406 40.440 38.000 0.055 0.000 1.249 199 I HN 0.641 nan 8.210 nan 0.000 0.429 200 T N 4.188 118.900 114.554 0.263 0.000 2.887 200 T HA 0.247 4.597 4.350 0.000 0.000 0.288 200 T C -0.980 173.793 174.700 0.121 0.000 1.021 200 T CA -0.405 61.809 62.100 0.190 0.000 1.000 200 T CB 1.858 70.784 68.868 0.097 0.000 1.034 200 T HN 0.635 nan 8.240 nan 0.000 0.467 201 c N 4.647 123.173 118.600 -0.124 0.000 2.273 201 c HA 0.514 5.084 4.570 0.000 0.000 0.328 201 c C -0.381 173.491 174.090 -0.364 0.000 1.275 201 c CA -0.911 55.054 56.329 -0.607 0.000 1.704 201 c CB -1.249 40.826 42.510 -0.726 0.000 2.326 201 c HN 0.764 nan 8.230 nan 0.000 0.517 202 N N 5.407 123.885 118.700 -0.371 0.000 2.457 202 N HA 0.400 5.140 4.740 0.000 0.000 0.250 202 N C -1.055 174.304 175.510 -0.251 0.000 0.982 202 N CA -0.206 52.705 53.050 -0.231 0.000 0.941 202 N CB 1.849 40.242 38.487 -0.158 0.000 1.120 202 N HN 0.510 nan 8.380 nan 0.000 0.505 203 V N 1.136 120.925 119.914 -0.208 0.000 2.444 203 V HA 0.656 4.776 4.120 0.000 0.000 0.294 203 V C 0.009 176.014 176.094 -0.149 0.000 1.022 203 V CA -0.897 61.281 62.300 -0.203 0.000 0.850 203 V CB 1.323 33.010 31.823 -0.227 0.000 0.992 203 V HN 0.733 nan 8.190 nan 0.000 0.426 204 A N 3.102 125.841 122.820 -0.135 0.000 2.337 204 A HA 0.812 5.132 4.320 0.000 0.000 0.329 204 A C -0.903 176.648 177.584 -0.055 0.000 1.146 204 A CA -0.456 51.529 52.037 -0.086 0.000 0.800 204 A CB 0.963 19.915 19.000 -0.080 0.000 1.220 204 A HN 0.999 nan 8.150 nan 0.000 0.472 205 H N 3.565 122.547 119.070 -0.147 0.000 2.917 205 H HA 0.381 4.937 4.556 0.000 0.000 0.279 205 H C -2.195 173.081 175.328 -0.088 0.000 1.211 205 H CA -1.941 54.018 56.048 -0.148 0.000 1.534 205 H CB 1.480 31.159 29.762 -0.140 0.000 1.581 205 H HN 0.333 nan 8.280 nan 0.000 0.510 206 P HA -0.242 nan 4.420 nan 0.000 0.215 206 P C 1.312 178.427 177.300 -0.309 0.000 1.157 206 P CA 1.971 64.941 63.100 -0.216 0.000 0.874 206 P CB 0.192 31.801 31.700 -0.151 0.000 0.790 207 A N 0.858 123.361 122.820 -0.529 0.000 1.917 207 A HA -0.185 4.135 4.320 0.000 0.000 0.219 207 A C 2.269 179.680 177.584 -0.287 0.000 1.182 207 A CA 2.767 54.557 52.037 -0.411 0.000 0.633 207 A CB -1.492 17.244 19.000 -0.441 0.000 0.819 207 A HN 0.450 nan 8.150 nan 0.000 0.448 208 S N -1.999 113.486 115.700 -0.358 0.000 2.572 208 S HA 0.307 4.777 4.470 0.000 0.000 0.228 208 S C 0.497 175.077 174.600 -0.032 0.000 0.963 208 S CA 0.698 58.871 58.200 -0.046 0.000 0.939 208 S CB -0.311 63.004 63.200 0.192 0.000 0.804 208 S HN 0.876 nan 8.310 nan 0.000 0.480 209 S N 0.594 116.241 115.700 -0.087 0.000 3.682 209 S HA -0.138 4.333 4.470 0.000 0.000 0.354 209 S C 0.129 174.716 174.600 -0.021 0.000 1.034 209 S CA 0.883 59.052 58.200 -0.052 0.000 1.084 209 S CB -2.390 60.791 63.200 -0.032 0.000 0.903 209 S HN 0.732 nan 8.310 nan 0.000 0.470 210 T N 1.608 116.160 114.554 -0.004 0.000 2.837 210 T HA 0.583 4.933 4.350 0.000 0.000 0.285 210 T C 0.016 174.709 174.700 -0.013 0.000 0.984 210 T CA -0.271 61.839 62.100 0.018 0.000 1.049 210 T CB 1.374 70.290 68.868 0.080 0.000 0.947 210 T HN 0.336 nan 8.240 nan 0.000 0.472 211 Q N 3.223 123.006 119.800 -0.028 0.000 3.660 211 Q HA 0.418 4.758 4.340 0.000 0.000 0.194 211 Q C -1.089 174.881 176.000 -0.050 0.000 0.872 211 Q CA -0.574 55.201 55.803 -0.046 0.000 0.756 211 Q CB 0.256 28.970 28.738 -0.041 0.000 1.443 211 Q HN 0.565 nan 8.270 nan 0.000 0.460 212 V N -0.728 119.146 119.914 -0.067 0.000 2.966 212 V HA 0.915 5.035 4.120 0.000 0.000 0.317 212 V C -0.747 175.297 176.094 -0.084 0.000 1.070 212 V CA -0.444 61.816 62.300 -0.067 0.000 1.008 212 V CB 2.209 33.988 31.823 -0.074 0.000 1.070 212 V HN 0.491 nan 8.190 nan 0.000 0.457 213 D N 1.222 121.583 120.400 -0.065 0.000 2.879 213 D HA 0.589 5.229 4.640 0.000 0.000 0.236 213 D C -0.987 175.287 176.300 -0.043 0.000 1.171 213 D CA -0.407 53.553 54.000 -0.066 0.000 0.868 213 D CB 1.977 42.755 40.800 -0.038 0.000 1.598 213 D HN 0.530 nan 8.370 nan 0.000 0.497 214 K N 1.495 121.866 120.400 -0.048 0.000 2.579 214 K HA 0.270 4.590 4.320 0.000 0.000 0.250 214 K C -0.593 176.039 176.600 0.053 0.000 0.952 214 K CA -0.584 55.704 56.287 0.001 0.000 0.857 214 K CB 2.424 34.916 32.500 -0.012 0.000 1.123 214 K HN 0.287 nan 8.250 nan 0.000 0.433 215 K N 3.431 123.885 120.400 0.091 0.000 2.258 215 K HA 0.255 4.575 4.320 0.000 0.000 0.284 215 K C -0.238 176.478 176.600 0.193 0.000 1.051 215 K CA -0.667 55.709 56.287 0.149 0.000 0.923 215 K CB 0.487 33.071 32.500 0.140 0.000 1.046 215 K HN 0.303 nan 8.250 nan 0.000 0.474 216 I N 4.916 125.631 120.570 0.242 0.000 2.436 216 I HA 0.058 4.228 4.170 0.000 0.000 0.289 216 I C 0.236 176.652 176.117 0.500 0.000 1.083 216 I CA 0.357 61.816 61.300 0.265 0.000 1.372 216 I CB 0.757 38.800 38.000 0.072 0.000 1.408 216 I HN 0.498 nan 8.210 nan 0.000 0.516 217 E N 7.276 127.721 120.200 0.409 0.000 2.244 217 E HA 0.489 4.839 4.350 0.000 0.000 0.266 217 E C -2.339 174.477 176.600 0.360 0.000 0.914 217 E CA -2.326 54.289 56.400 0.358 0.000 0.794 217 E CB 0.732 30.538 29.700 0.177 0.000 1.210 217 E HN 0.203 nan 8.360 nan 0.000 0.414 218 P HA -0.006 nan 4.420 nan 0.000 0.261 218 P C -0.030 177.336 177.300 0.110 0.000 1.183 218 P CA 0.221 63.379 63.100 0.097 0.000 0.761 218 P CB 0.440 32.069 31.700 -0.117 0.000 0.785 219 R N 2.517 123.099 120.500 0.137 0.000 2.679 219 R HA 0.438 4.778 4.340 0.000 0.000 0.268 219 R C 1.027 177.358 176.300 0.052 0.000 1.044 219 R CA 1.216 57.370 56.100 0.091 0.000 1.105 219 R CB -0.113 30.241 30.300 0.090 0.000 0.989 219 R HN 0.864 nan 8.270 nan 0.000 0.447 220 G N 2.666 111.489 108.800 0.039 0.000 2.352 220 G HA2 -0.097 3.863 3.960 0.000 0.000 0.324 220 G HA3 -0.097 3.863 3.960 0.000 0.000 0.324 220 G C -2.448 172.463 174.900 0.017 0.000 1.249 220 G CA -0.559 44.555 45.100 0.024 0.000 1.053 220 G HN 0.590 nan 8.290 nan 0.000 0.492 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.104 63.100 0.007 0.000 0.800 221 P CB 0.000 31.703 31.700 0.005 0.000 0.726