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 3hxj_1_C DATA FIRST_RESID 12 DATA SEQUENCE KWEFLIGXXX XSSPILAKNG TIYLGXXXKN LYAINTDGSV KWFFXXXEII DATA SEQUENCE ECRPSIGKDG TIYFGSDKVY AINPXXXXXX XXXXXXXXXS DFTIFEDILY DATA SEQUENCE VTSXDGHLYA INTDGTEKWR FKTKKAIYAT PIVSEDGTIY VGSNDNYLYA DATA SEQUENCE INPDGTEKWR FKTNDAITSA ASIGKDGTIY FGSDKVYAIN PDGTEKWNFY DATA SEQUENCE AGYWTVTRPA ISEDGTIYVT SLDGHLYAIN PDGTEKWRFK TGKRIESSPV DATA SEQUENCE IGNTDTIYFG SYDGHLYAIN PDGTEKWNFE TGSWIIATPV IDENGTIYFG DATA SEQUENCE TRNGKFYALF N 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.480 176.600 -0.201 0.000 0.988 12 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 12 K CB 0.000 32.405 32.500 -0.159 0.000 1.064 13 W N 3.663 124.834 121.300 -0.215 0.000 5.538 13 W HA -0.224 4.435 4.660 -0.001 0.000 0.377 13 W C 0.822 177.007 176.519 -0.557 0.000 1.406 13 W CA 1.038 58.061 57.345 -0.537 0.000 0.940 13 W CB -2.108 27.082 29.460 -0.449 0.000 2.536 13 W HN 0.547 nan 8.180 nan 0.000 1.504 14 E N 0.415 120.512 120.200 -0.173 0.000 2.204 14 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 14 E C 1.628 178.189 176.600 -0.066 0.000 0.990 14 E CA 1.640 57.991 56.400 -0.081 0.000 0.821 14 E CB -0.864 28.828 29.700 -0.012 0.000 0.750 14 E HN 0.525 nan 8.360 nan 0.000 0.477 15 F N 1.415 121.384 119.950 0.031 0.000 2.451 15 F HA 0.115 4.642 4.527 -0.001 0.000 0.299 15 F C 1.862 177.658 175.800 -0.008 0.000 1.101 15 F CA 0.567 58.571 58.000 0.006 0.000 1.436 15 F CB -0.278 38.718 39.000 -0.006 0.000 1.074 15 F HN 0.103 nan 8.300 nan 0.000 0.553 16 L N -1.706 119.298 121.223 -0.365 0.000 2.902 16 L HA 0.549 4.888 4.340 -0.001 0.000 0.254 16 L C -0.038 176.736 176.870 -0.161 0.000 1.115 16 L CA -0.149 54.553 54.840 -0.231 0.000 0.947 16 L CB 0.323 42.125 42.059 -0.428 0.000 1.369 16 L HN -0.053 nan 8.230 nan 0.000 0.538 17 I N 1.566 122.045 120.570 -0.153 0.000 2.436 17 I HA 0.672 4.842 4.170 -0.001 0.000 0.289 17 I C 0.277 176.387 176.117 -0.011 0.000 1.010 17 I CA -0.721 60.557 61.300 -0.036 0.000 1.098 17 I CB 1.750 39.749 38.000 -0.001 0.000 1.266 17 I HN 0.112 nan 8.210 nan 0.000 0.434 24 S N 4.220 119.957 115.700 0.062 0.000 2.584 24 S HA 0.502 4.971 4.470 -0.001 0.000 0.273 24 S C -2.635 172.002 174.600 0.062 0.000 1.311 24 S CA -1.166 57.068 58.200 0.057 0.000 1.034 24 S CB 0.445 63.687 63.200 0.070 0.000 0.939 24 S HN 0.209 nan 8.310 nan 0.000 0.513 25 P HA 0.285 nan 4.420 nan 0.000 0.271 25 P C -0.970 176.361 177.300 0.052 0.000 1.216 25 P CA -0.429 62.705 63.100 0.056 0.000 0.776 25 P CB 0.510 32.225 31.700 0.025 0.000 0.881 26 I N 3.556 124.190 120.570 0.107 0.000 2.509 26 I HA 0.287 4.456 4.170 -0.001 0.000 0.293 26 I C -1.107 175.063 176.117 0.088 0.000 1.020 26 I CA -1.674 59.671 61.300 0.075 0.000 1.088 26 I CB 1.692 39.740 38.000 0.080 0.000 1.267 26 I HN 0.131 nan 8.210 nan 0.000 0.430 27 L N 8.116 129.368 121.223 0.048 0.000 2.361 27 L HA 0.719 5.058 4.340 -0.001 0.000 0.278 27 L C -0.007 176.904 176.870 0.068 0.000 1.113 27 L CA 0.301 55.176 54.840 0.059 0.000 0.849 27 L CB 0.132 42.213 42.059 0.036 0.000 1.155 27 L HN 0.761 nan 8.230 nan 0.000 0.452 28 A N 4.941 127.811 122.820 0.084 0.000 2.271 28 A HA 0.397 4.717 4.320 -0.001 0.000 0.288 28 A C 1.043 178.671 177.584 0.074 0.000 1.094 28 A CA -0.378 51.702 52.037 0.072 0.000 0.828 28 A CB 0.402 19.452 19.000 0.083 0.000 1.091 28 A HN 0.885 nan 8.150 nan 0.000 0.493 29 K N 0.330 120.770 120.400 0.068 0.000 2.147 29 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 29 K C 1.314 177.965 176.600 0.084 0.000 1.049 29 K CA 1.947 58.279 56.287 0.075 0.000 0.936 29 K CB -0.232 32.310 32.500 0.070 0.000 0.722 29 K HN 0.890 nan 8.250 nan 0.000 0.446 30 N N -0.675 118.074 118.700 0.082 0.000 2.521 30 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 30 N C 0.850 176.412 175.510 0.087 0.000 1.146 30 N CA 0.419 53.518 53.050 0.083 0.000 0.893 30 N CB 0.409 38.947 38.487 0.086 0.000 0.975 30 N HN 0.155 nan 8.380 nan 0.000 0.451 31 G N 0.367 109.222 108.800 0.091 0.000 2.175 31 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 31 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 31 G C 0.166 175.123 174.900 0.095 0.000 0.982 31 G CA 0.523 45.679 45.100 0.094 0.000 0.641 31 G HN 0.671 nan 8.290 nan 0.000 0.527 32 T N -0.809 113.806 114.554 0.101 0.000 2.929 32 T HA 0.739 5.088 4.350 -0.001 0.000 0.284 32 T C 0.142 174.908 174.700 0.110 0.000 1.014 32 T CA -1.019 61.142 62.100 0.102 0.000 1.051 32 T CB 2.207 71.144 68.868 0.115 0.000 1.028 32 T HN 0.289 nan 8.240 nan 0.000 0.485 33 I N 2.951 123.577 120.570 0.093 0.000 2.304 33 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 33 I C -0.469 175.725 176.117 0.129 0.000 1.018 33 I CA -0.905 60.454 61.300 0.098 0.000 1.260 33 I CB 0.276 38.312 38.000 0.059 0.000 1.390 33 I HN 0.766 nan 8.210 nan 0.000 0.475 34 Y N 7.142 127.464 120.300 0.036 0.000 2.320 34 Y HA 0.451 5.001 4.550 -0.001 0.000 0.334 34 Y C -0.277 175.646 175.900 0.038 0.000 1.055 34 Y CA -0.420 57.706 58.100 0.044 0.000 1.143 34 Y CB 1.061 39.549 38.460 0.046 0.000 1.193 34 Y HN 0.399 nan 8.280 nan 0.000 0.477 35 L N 5.793 126.853 121.223 -0.272 0.000 2.395 35 L HA 0.440 4.779 4.340 -0.001 0.000 0.269 35 L C 1.114 177.942 176.870 -0.069 0.000 1.133 35 L CA -0.464 54.293 54.840 -0.138 0.000 0.812 35 L CB 0.657 42.618 42.059 -0.164 0.000 1.125 35 L HN 0.856 nan 8.230 nan 0.000 0.452 41 N N 5.125 123.818 118.700 -0.011 0.000 2.990 41 N HA 0.146 4.885 4.740 -0.001 0.000 0.288 41 N C 0.013 175.642 175.510 0.199 0.000 1.624 41 N CA -0.115 52.943 53.050 0.013 0.000 0.961 41 N CB 0.717 39.146 38.487 -0.095 0.000 1.259 41 N HN 0.444 nan 8.380 nan 0.000 0.489 42 L N 1.030 122.386 121.223 0.222 0.000 2.130 42 L HA 0.192 4.532 4.340 -0.001 0.000 0.200 42 L C 0.514 177.671 176.870 0.478 0.000 1.075 42 L CA 1.273 56.391 54.840 0.464 0.000 0.768 42 L CB -0.700 41.644 42.059 0.476 0.000 0.933 42 L HN 0.414 nan 8.230 nan 0.000 0.451 43 Y N -2.811 117.547 120.300 0.097 0.000 2.705 43 Y HA 0.827 5.376 4.550 -0.001 0.000 0.332 43 Y C -0.989 174.753 175.900 -0.262 0.000 1.157 43 Y CA -1.984 55.853 58.100 -0.438 0.000 1.091 43 Y CB 1.138 38.982 38.460 -1.028 0.000 1.301 43 Y HN -0.173 nan 8.280 nan 0.000 0.488 44 A N 1.787 124.456 122.820 -0.251 0.000 2.402 44 A HA 0.562 4.882 4.320 -0.001 0.000 0.291 44 A C -1.770 175.755 177.584 -0.099 0.000 1.051 44 A CA -0.608 51.382 52.037 -0.078 0.000 0.716 44 A CB 0.828 19.839 19.000 0.019 0.000 1.223 44 A HN 1.000 nan 8.150 nan 0.000 0.425 45 I N 3.388 123.965 120.570 0.013 0.000 2.308 45 I HA 0.160 4.329 4.170 -0.001 0.000 0.293 45 I C 0.049 176.138 176.117 -0.047 0.000 1.078 45 I CA -0.279 60.991 61.300 -0.051 0.000 1.292 45 I CB -0.087 37.942 38.000 0.048 0.000 1.423 45 I HN 0.789 nan 8.210 nan 0.000 0.493 46 N N 4.114 122.761 118.700 -0.088 0.000 2.381 46 N HA -0.030 4.710 4.740 -0.001 0.000 0.241 46 N C 1.277 176.770 175.510 -0.028 0.000 1.279 46 N CA 0.522 53.541 53.050 -0.052 0.000 0.896 46 N CB 0.693 39.141 38.487 -0.065 0.000 1.118 46 N HN 0.639 nan 8.380 nan 0.000 0.438 47 T N -2.235 112.312 114.554 -0.012 0.000 3.007 47 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 47 T C 0.550 175.246 174.700 -0.006 0.000 1.107 47 T CA 1.080 63.178 62.100 -0.002 0.000 1.118 47 T CB -0.235 68.634 68.868 0.003 0.000 0.889 47 T HN 0.454 nan 8.240 nan 0.000 0.506 48 D N 1.299 121.689 120.400 -0.016 0.000 2.371 48 D HA 0.315 4.954 4.640 -0.001 0.000 0.221 48 D C 1.812 178.099 176.300 -0.021 0.000 0.986 48 D CA 0.951 54.941 54.000 -0.018 0.000 0.899 48 D CB -0.470 40.316 40.800 -0.023 0.000 0.902 48 D HN 0.566 nan 8.370 nan 0.000 0.530 49 G N -0.291 108.493 108.800 -0.026 0.000 2.336 49 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.233 49 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.233 49 G C 0.807 175.666 174.900 -0.068 0.000 1.053 49 G CA 0.227 45.311 45.100 -0.026 0.000 0.625 49 G HN 0.376 nan 8.290 nan 0.000 0.511 50 S N -0.046 115.606 115.700 -0.080 0.000 2.596 50 S HA 0.527 4.996 4.470 -0.001 0.000 0.260 50 S C 0.559 175.019 174.600 -0.235 0.000 1.336 50 S CA 0.235 58.360 58.200 -0.124 0.000 0.993 50 S CB 1.666 64.817 63.200 -0.082 0.000 0.923 50 S HN 1.634 nan 8.310 nan 0.000 0.567 51 V N -0.423 119.269 119.914 -0.370 0.000 2.715 51 V HA 0.728 4.848 4.120 -0.001 0.000 0.310 51 V C -0.615 175.124 176.094 -0.591 0.000 1.054 51 V CA -0.960 60.962 62.300 -0.631 0.000 0.928 51 V CB 1.503 32.573 31.823 -1.255 0.000 1.007 51 V HN 0.784 nan 8.190 nan 0.000 0.437 52 K N 3.583 123.608 120.400 -0.626 0.000 2.358 52 K HA 0.485 4.804 4.320 -0.001 0.000 0.260 52 K C -1.584 174.501 176.600 -0.858 0.000 0.956 52 K CA -0.523 55.426 56.287 -0.564 0.000 0.834 52 K CB 1.167 33.420 32.500 -0.411 0.000 1.102 52 K HN 0.814 nan 8.250 nan 0.000 0.431 53 W N 4.181 125.197 121.300 -0.473 0.000 2.376 53 W HA 0.321 4.980 4.660 -0.001 0.000 0.322 53 W C -0.366 175.981 176.519 -0.286 0.000 1.160 53 W CA -0.559 56.571 57.345 -0.359 0.000 1.218 53 W CB 0.604 29.919 29.460 -0.243 0.000 1.205 53 W HN 0.464 nan 8.180 nan 0.000 0.559 54 F N 3.725 123.969 119.950 0.489 0.000 2.461 54 F HA 0.341 4.867 4.527 -0.001 0.000 0.321 54 F C -0.348 175.697 175.800 0.409 0.000 1.203 54 F CA -0.512 57.688 58.000 0.334 0.000 1.238 54 F CB -0.354 38.749 39.000 0.171 0.000 1.528 54 F HN 0.090 nan 8.300 nan 0.000 0.554 60 I N 5.580 125.990 120.570 -0.267 0.000 2.478 60 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 60 I C -0.049 175.899 176.117 -0.283 0.000 1.042 60 I CA -0.984 60.042 61.300 -0.457 0.000 1.067 60 I CB 1.563 39.017 38.000 -0.909 0.000 1.233 60 I HN 0.296 nan 8.210 nan 0.000 0.431 61 I N 2.639 123.081 120.570 -0.213 0.000 2.498 61 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 61 I C -0.422 175.628 176.117 -0.112 0.000 1.032 61 I CA -0.649 60.583 61.300 -0.113 0.000 1.073 61 I CB 1.648 39.598 38.000 -0.084 0.000 1.251 61 I HN 0.683 nan 8.210 nan 0.000 0.426 62 E N 4.480 124.607 120.200 -0.120 0.000 2.360 62 E HA 0.298 4.648 4.350 -0.001 0.000 0.269 62 E C -1.046 175.327 176.600 -0.379 0.000 1.022 62 E CA -0.320 55.849 56.400 -0.385 0.000 0.887 62 E CB 1.062 30.521 29.700 -0.402 0.000 0.990 62 E HN 0.779 nan 8.360 nan 0.000 0.426 63 C N 3.530 122.496 119.300 -0.556 0.000 2.365 63 C HA 0.515 4.975 4.460 -0.001 0.000 0.349 63 C C 0.035 174.628 174.990 -0.662 0.000 1.191 63 C CA -0.733 57.881 59.018 -0.673 0.000 2.114 63 C CB 0.800 27.771 27.740 -1.282 0.000 2.367 63 C HN 0.737 nan 8.230 nan 0.000 0.530 64 R N 1.791 121.988 120.500 -0.504 0.000 2.287 64 R HA 0.435 4.775 4.340 -0.001 0.000 0.316 64 R C -2.573 173.540 176.300 -0.312 0.000 1.050 64 R CA -1.545 54.324 56.100 -0.385 0.000 0.983 64 R CB 0.157 30.313 30.300 -0.241 0.000 1.140 64 R HN 0.503 nan 8.270 nan 0.000 0.528 65 P HA 0.182 nan 4.420 nan 0.000 0.271 65 P C -0.675 176.589 177.300 -0.060 0.000 1.244 65 P CA -0.121 62.816 63.100 -0.271 0.000 0.793 65 P CB 0.898 32.119 31.700 -0.799 0.000 0.984 66 S N -0.291 115.452 115.700 0.071 0.000 2.715 66 S HA 0.660 5.129 4.470 -0.001 0.000 0.307 66 S C -0.359 174.328 174.600 0.145 0.000 1.119 66 S CA -0.593 57.653 58.200 0.077 0.000 0.937 66 S CB 0.858 64.091 63.200 0.056 0.000 1.150 66 S HN 0.228 nan 8.310 nan 0.000 0.521 67 I N 1.841 122.492 120.570 0.134 0.000 2.468 67 I HA 0.552 4.721 4.170 -0.001 0.000 0.284 67 I C 0.623 176.807 176.117 0.113 0.000 1.038 67 I CA -0.165 61.223 61.300 0.147 0.000 1.083 67 I CB 0.891 38.997 38.000 0.177 0.000 1.223 67 I HN 0.945 nan 8.210 nan 0.000 0.443 68 G N 6.078 114.949 108.800 0.117 0.000 2.553 68 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 68 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 68 G C 0.136 175.090 174.900 0.090 0.000 1.277 68 G CA 0.514 45.677 45.100 0.105 0.000 0.910 68 G HN 0.774 nan 8.290 nan 0.000 0.576 69 K N -0.452 119.986 120.400 0.063 0.000 2.477 69 K HA 0.379 4.699 4.320 -0.001 0.000 0.208 69 K C 1.098 177.718 176.600 0.032 0.000 1.117 69 K CA 1.040 57.355 56.287 0.047 0.000 1.039 69 K CB 0.331 32.855 32.500 0.040 0.000 0.937 69 K HN 0.293 nan 8.250 nan 0.000 0.570 70 D N 1.760 122.182 120.400 0.036 0.000 2.123 70 D HA -0.039 4.600 4.640 -0.001 0.000 0.196 70 D C 1.339 177.656 176.300 0.029 0.000 0.992 70 D CA 2.279 56.297 54.000 0.030 0.000 0.833 70 D CB -0.094 40.727 40.800 0.035 0.000 0.954 70 D HN 0.514 nan 8.370 nan 0.000 0.455 71 G N -1.400 107.422 108.800 0.037 0.000 2.559 71 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.202 71 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.202 71 G C 0.259 175.190 174.900 0.051 0.000 0.992 71 G CA 0.057 45.177 45.100 0.033 0.000 0.764 71 G HN 0.233 nan 8.290 nan 0.000 0.525 72 T N 2.786 117.379 114.554 0.065 0.000 2.934 72 T HA 0.425 4.774 4.350 -0.001 0.000 0.306 72 T C 0.546 175.299 174.700 0.089 0.000 1.042 72 T CA 0.455 62.612 62.100 0.094 0.000 1.145 72 T CB 1.176 70.105 68.868 0.101 0.000 0.982 72 T HN 0.164 nan 8.240 nan 0.000 0.544 73 I N 2.557 123.194 120.570 0.111 0.000 2.460 73 I HA 0.261 4.431 4.170 -0.001 0.000 0.298 73 I C -0.022 175.990 176.117 -0.174 0.000 0.989 73 I CA -1.125 60.134 61.300 -0.068 0.000 1.173 73 I CB 1.281 39.168 38.000 -0.188 0.000 1.338 73 I HN 0.665 nan 8.210 nan 0.000 0.456 74 Y N 5.504 125.551 120.300 -0.423 0.000 2.336 74 Y HA 0.261 4.811 4.550 -0.001 0.000 0.335 74 Y C -0.426 175.078 175.900 -0.660 0.000 1.046 74 Y CA 0.121 58.017 58.100 -0.340 0.000 1.198 74 Y CB 0.635 38.956 38.460 -0.231 0.000 1.182 74 Y HN 0.402 nan 8.280 nan 0.000 0.502 75 F N 4.382 123.909 119.950 -0.704 0.000 2.814 75 F HA 0.370 4.897 4.527 -0.001 0.000 0.326 75 F C 0.983 176.341 175.800 -0.737 0.000 1.159 75 F CA -0.387 57.269 58.000 -0.574 0.000 1.234 75 F CB 0.133 38.961 39.000 -0.287 0.000 1.016 75 F HN 0.654 nan 8.300 nan 0.000 0.510 76 G N -0.155 107.787 108.800 -1.430 0.000 2.553 76 G HA2 0.178 4.138 3.960 -0.001 0.000 0.278 76 G HA3 0.178 4.138 3.960 -0.001 0.000 0.278 76 G C 0.941 175.715 174.900 -0.211 0.000 1.349 76 G CA -0.225 44.459 45.100 -0.694 0.000 1.037 76 G HN 0.145 nan 8.290 nan 0.000 0.508 77 S N -0.363 115.370 115.700 0.055 0.000 2.453 77 S HA 0.001 4.470 4.470 -0.001 0.000 0.231 77 S C 0.596 175.299 174.600 0.171 0.000 1.005 77 S CA 0.398 58.657 58.200 0.098 0.000 0.949 77 S CB -0.177 63.091 63.200 0.113 0.000 0.774 77 S HN 0.537 nan 8.310 nan 0.000 0.510 78 D N 2.301 122.899 120.400 0.329 0.000 2.443 78 D HA 0.224 4.863 4.640 -0.001 0.000 0.239 78 D C 0.104 176.473 176.300 0.114 0.000 1.136 78 D CA 0.659 54.833 54.000 0.291 0.000 0.879 78 D CB 0.467 41.501 40.800 0.390 0.000 1.195 78 D HN -0.089 nan 8.370 nan 0.000 0.443 79 K N 1.186 121.623 120.400 0.063 0.000 2.471 79 K HA 0.488 4.808 4.320 -0.001 0.000 0.252 79 K C -1.155 175.368 176.600 -0.128 0.000 0.938 79 K CA -0.840 55.395 56.287 -0.086 0.000 0.796 79 K CB 2.157 34.688 32.500 0.051 0.000 1.161 79 K HN 0.105 nan 8.250 nan 0.000 0.425 80 V N 3.745 123.374 119.914 -0.474 0.000 2.495 80 V HA 0.469 4.588 4.120 -0.001 0.000 0.298 80 V C -1.145 174.614 176.094 -0.557 0.000 1.031 80 V CA -0.852 61.198 62.300 -0.416 0.000 0.871 80 V CB 1.023 32.441 31.823 -0.674 0.000 0.988 80 V HN 0.567 nan 8.190 nan 0.000 0.432 81 Y N 1.955 122.234 120.300 -0.035 0.000 2.391 81 Y HA 0.713 5.263 4.550 -0.001 0.000 0.341 81 Y C 0.327 176.127 175.900 -0.167 0.000 0.965 81 Y CA -0.736 57.291 58.100 -0.122 0.000 1.067 81 Y CB 2.140 40.543 38.460 -0.095 0.000 1.199 81 Y HN 0.688 nan 8.280 nan 0.000 0.450 82 A N 5.074 127.817 122.820 -0.129 0.000 2.260 82 A HA 0.646 4.965 4.320 -0.001 0.000 0.312 82 A C -0.626 176.707 177.584 -0.419 0.000 1.321 82 A CA -0.462 51.349 52.037 -0.377 0.000 0.928 82 A CB -0.410 18.499 19.000 -0.152 0.000 1.158 82 A HN 0.758 nan 8.150 nan 0.000 0.542 83 I N 3.015 123.312 120.570 -0.455 0.000 2.331 83 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 83 I C 0.140 176.128 176.117 -0.216 0.000 0.998 83 I CA -0.409 60.656 61.300 -0.391 0.000 1.267 83 I CB 1.264 39.076 38.000 -0.313 0.000 1.386 83 I HN 0.607 nan 8.210 nan 0.000 0.476 84 N N 8.874 127.474 118.700 -0.167 0.000 2.804 84 N HA 0.335 5.074 4.740 -0.001 0.000 0.251 84 N C -2.409 173.133 175.510 0.052 0.000 1.250 84 N CA -1.459 51.567 53.050 -0.041 0.000 0.820 84 N CB 1.147 39.601 38.487 -0.054 0.000 1.156 84 N HN 0.340 nan 8.380 nan 0.000 0.512 102 D N 0.255 120.684 120.400 0.048 0.000 2.424 102 D HA 0.389 5.028 4.640 -0.001 0.000 0.220 102 D C 0.182 176.616 176.300 0.222 0.000 1.150 102 D CA -0.181 53.902 54.000 0.139 0.000 0.831 102 D CB -0.534 40.373 40.800 0.178 0.000 0.981 102 D HN 0.588 nan 8.370 nan 0.000 0.500 103 F N -2.060 117.915 119.950 0.042 0.000 2.711 103 F HA 0.770 5.297 4.527 -0.001 0.000 0.313 103 F C -1.199 174.611 175.800 0.016 0.000 1.141 103 F CA -1.076 56.940 58.000 0.025 0.000 0.941 103 F CB 1.818 40.805 39.000 -0.023 0.000 1.349 103 F HN -0.199 nan 8.300 nan 0.000 0.464 104 T N 1.734 116.460 114.554 0.286 0.000 3.097 104 T HA 0.621 4.970 4.350 -0.001 0.000 0.332 104 T C -1.669 173.188 174.700 0.261 0.000 1.269 104 T CA -0.489 61.712 62.100 0.169 0.000 1.076 104 T CB 1.120 70.043 68.868 0.092 0.000 1.209 104 T HN 0.735 nan 8.240 nan 0.000 0.474 105 I N 4.587 125.256 120.570 0.165 0.000 2.377 105 I HA 0.578 4.747 4.170 -0.001 0.000 0.293 105 I C -0.990 175.281 176.117 0.256 0.000 0.987 105 I CA -0.875 60.470 61.300 0.075 0.000 1.185 105 I CB 1.452 39.320 38.000 -0.219 0.000 1.341 105 I HN 0.584 nan 8.210 nan 0.000 0.455 106 F N 5.465 125.535 119.950 0.200 0.000 2.536 106 F HA 0.324 4.850 4.527 -0.001 0.000 0.322 106 F C 0.111 176.040 175.800 0.215 0.000 1.144 106 F CA -0.513 57.609 58.000 0.203 0.000 0.924 106 F CB 0.926 40.055 39.000 0.215 0.000 1.181 106 F HN 0.586 nan 8.300 nan 0.000 0.438 107 E N 5.483 125.419 120.200 -0.439 0.000 2.246 107 E HA -0.291 4.059 4.350 -0.001 0.000 0.173 107 E C -0.532 176.084 176.600 0.026 0.000 1.532 107 E CA 1.025 57.253 56.400 -0.286 0.000 0.672 107 E CB -0.896 28.522 29.700 -0.470 0.000 1.078 107 E HN 0.781 nan 8.360 nan 0.000 0.338 108 D N -1.200 119.293 120.400 0.155 0.000 3.012 108 D HA -0.211 4.428 4.640 -0.001 0.000 0.222 108 D C -0.129 176.422 176.300 0.418 0.000 1.167 108 D CA 1.180 55.361 54.000 0.301 0.000 0.854 108 D CB -0.420 40.446 40.800 0.109 0.000 1.107 108 D HN 0.325 nan 8.370 nan 0.000 0.421 109 I N 1.002 121.765 120.570 0.322 0.000 2.499 109 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 109 I C 0.077 176.081 176.117 -0.189 0.000 1.048 109 I CA -0.961 60.399 61.300 0.101 0.000 1.062 109 I CB 1.777 39.741 38.000 -0.059 0.000 1.238 109 I HN -0.113 nan 8.210 nan 0.000 0.426 110 L N 8.119 129.100 121.223 -0.402 0.000 2.264 110 L HA 0.442 4.781 4.340 -0.001 0.000 0.289 110 L C -1.503 175.078 176.870 -0.482 0.000 1.044 110 L CA 0.081 54.582 54.840 -0.564 0.000 0.807 110 L CB 0.531 42.121 42.059 -0.782 0.000 1.192 110 L HN 0.287 nan 8.230 nan 0.000 0.425 111 Y N 4.794 125.049 120.300 -0.076 0.000 2.369 111 Y HA 0.593 5.142 4.550 -0.001 0.000 0.337 111 Y C -0.107 175.831 175.900 0.063 0.000 0.961 111 Y CA -0.489 57.589 58.100 -0.036 0.000 1.186 111 Y CB 1.753 40.203 38.460 -0.017 0.000 1.139 111 Y HN 0.479 nan 8.280 nan 0.000 0.494 112 V N 4.360 124.378 119.914 0.173 0.000 2.656 112 V HA 0.605 4.724 4.120 -0.001 0.000 0.307 112 V C -0.201 176.044 176.094 0.253 0.000 1.051 112 V CA -0.500 61.930 62.300 0.217 0.000 0.893 112 V CB 1.988 33.882 31.823 0.118 0.000 0.999 112 V HN 0.839 nan 8.190 nan 0.000 0.426 113 T N 3.370 118.058 114.554 0.223 0.000 2.874 113 T HA 0.728 5.077 4.350 -0.001 0.000 0.281 113 T C 0.045 174.861 174.700 0.193 0.000 0.994 113 T CA -0.144 62.074 62.100 0.198 0.000 1.015 113 T CB 1.624 70.571 68.868 0.131 0.000 1.028 113 T HN 0.986 nan 8.240 nan 0.000 0.523 117 G N -0.101 108.723 108.800 0.041 0.000 2.176 117 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 117 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 117 G C -0.067 174.714 174.900 -0.199 0.000 0.979 117 G CA 0.527 45.573 45.100 -0.090 0.000 0.641 117 G HN 0.682 nan 8.290 nan 0.000 0.530 118 H N -1.088 117.933 119.070 -0.083 0.000 2.525 118 H HA 0.704 5.259 4.556 -0.001 0.000 0.340 118 H C 0.026 175.265 175.328 -0.148 0.000 1.168 118 H CA -0.598 55.312 56.048 -0.229 0.000 1.247 118 H CB 1.774 31.179 29.762 -0.595 0.000 1.568 118 H HN 0.322 nan 8.280 nan 0.000 0.536 119 L N 2.611 123.849 121.223 0.024 0.000 2.287 119 L HA 0.353 4.692 4.340 -0.001 0.000 0.287 119 L C -1.689 175.199 176.870 0.029 0.000 1.022 119 L CA -0.454 54.462 54.840 0.127 0.000 0.814 119 L CB -0.104 42.086 42.059 0.218 0.000 1.217 119 L HN 0.490 nan 8.230 nan 0.000 0.420 120 Y N 3.772 124.129 120.300 0.097 0.000 2.360 120 Y HA 0.718 5.268 4.550 -0.001 0.000 0.337 120 Y C 0.407 176.126 175.900 -0.302 0.000 1.039 120 Y CA -0.503 57.562 58.100 -0.058 0.000 1.109 120 Y CB 1.923 40.341 38.460 -0.070 0.000 1.201 120 Y HN 0.754 nan 8.280 nan 0.000 0.458 121 A N 5.104 127.607 122.820 -0.529 0.000 2.256 121 A HA 0.695 5.014 4.320 -0.001 0.000 0.317 121 A C -1.013 176.244 177.584 -0.546 0.000 1.318 121 A CA -0.537 50.923 52.037 -0.962 0.000 0.894 121 A CB -0.060 17.723 19.000 -2.029 0.000 1.165 121 A HN 0.553 nan 8.150 nan 0.000 0.525 122 I N 2.271 122.619 120.570 -0.371 0.000 2.441 122 I HA 0.253 4.423 4.170 -0.001 0.000 0.295 122 I C 0.208 176.345 176.117 0.034 0.000 0.994 122 I CA -0.658 60.564 61.300 -0.130 0.000 1.144 122 I CB 1.370 39.359 38.000 -0.019 0.000 1.314 122 I HN 0.708 nan 8.210 nan 0.000 0.445 123 N N 1.913 120.641 118.700 0.046 0.000 2.381 123 N HA 0.167 4.907 4.740 -0.001 0.000 0.254 123 N C 1.323 176.930 175.510 0.161 0.000 1.264 123 N CA -0.093 53.010 53.050 0.088 0.000 0.942 123 N CB 0.876 39.355 38.487 -0.013 0.000 1.190 123 N HN 0.683 nan 8.380 nan 0.000 0.495 124 T N -2.972 111.507 114.554 -0.124 0.000 2.881 124 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 124 T C 1.252 175.865 174.700 -0.144 0.000 1.068 124 T CA 1.099 62.862 62.100 -0.561 0.000 1.131 124 T CB -0.141 68.306 68.868 -0.702 0.000 0.871 124 T HN 0.432 nan 8.240 nan 0.000 0.479 125 D N 1.524 121.866 120.400 -0.097 0.000 2.350 125 D HA 0.080 4.719 4.640 -0.001 0.000 0.216 125 D C 1.862 178.075 176.300 -0.144 0.000 0.968 125 D CA 1.090 55.035 54.000 -0.091 0.000 0.894 125 D CB -0.776 39.971 40.800 -0.087 0.000 0.909 125 D HN 0.648 nan 8.370 nan 0.000 0.520 126 G N -0.294 108.409 108.800 -0.162 0.000 2.225 126 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 126 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 126 G C 0.661 175.373 174.900 -0.313 0.000 0.988 126 G CA 0.838 45.625 45.100 -0.521 0.000 0.625 126 G HN 0.612 nan 8.290 nan 0.000 0.527 127 T N -1.314 113.135 114.554 -0.175 0.000 2.813 127 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 127 T C 0.151 174.789 174.700 -0.103 0.000 1.036 127 T CA 0.325 62.348 62.100 -0.128 0.000 1.044 127 T CB 2.132 70.949 68.868 -0.085 0.000 0.993 127 T HN 0.470 nan 8.240 nan 0.000 0.535 128 E N 0.405 120.558 120.200 -0.079 0.000 2.167 128 E HA 0.190 4.540 4.350 -0.001 0.000 0.284 128 E C 0.874 177.448 176.600 -0.043 0.000 1.016 128 E CA -0.605 55.761 56.400 -0.056 0.000 0.817 128 E CB 0.824 30.527 29.700 0.004 0.000 1.080 128 E HN 0.789 nan 8.360 nan 0.000 0.397 129 K N 5.649 125.975 120.400 -0.124 0.000 2.076 129 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 129 K C -0.121 176.532 176.600 0.089 0.000 1.051 129 K CA 1.022 57.253 56.287 -0.092 0.000 0.949 129 K CB 0.255 32.590 32.500 -0.275 0.000 0.726 129 K HN 0.627 nan 8.250 nan 0.000 0.443 130 W N -0.573 120.753 121.300 0.044 0.000 2.946 130 W HA 0.243 4.902 4.660 -0.001 0.000 0.364 130 W C -1.974 174.567 176.519 0.037 0.000 1.134 130 W CA -1.090 56.279 57.345 0.040 0.000 1.140 130 W CB 0.054 29.540 29.460 0.043 0.000 1.463 130 W HN -0.115 nan 8.180 nan 0.000 0.564 131 R N 0.788 121.622 120.500 0.556 0.000 2.698 131 R HA 0.802 5.142 4.340 -0.001 0.000 0.275 131 R C -2.485 174.028 176.300 0.354 0.000 1.001 131 R CA -0.780 55.499 56.100 0.298 0.000 0.896 131 R CB 2.893 33.062 30.300 -0.219 0.000 1.218 131 R HN 0.393 nan 8.270 nan 0.000 0.462 132 F N 2.013 122.048 119.950 0.142 0.000 2.467 132 F HA 0.455 4.981 4.527 -0.001 0.000 0.336 132 F C -0.607 175.088 175.800 -0.176 0.000 1.123 132 F CA -0.788 57.187 58.000 -0.042 0.000 0.964 132 F CB 1.892 40.847 39.000 -0.075 0.000 1.136 132 F HN 0.549 nan 8.300 nan 0.000 0.447 133 K N 4.756 124.625 120.400 -0.885 0.000 2.183 133 K HA 0.424 4.744 4.320 -0.001 0.000 0.274 133 K C -0.369 175.686 176.600 -0.909 0.000 1.009 133 K CA -0.361 55.396 56.287 -0.883 0.000 0.888 133 K CB 1.008 33.065 32.500 -0.738 0.000 1.078 133 K HN 0.818 nan 8.250 nan 0.000 0.459 134 T N 0.351 114.534 114.554 -0.618 0.000 2.937 134 T HA 0.317 4.666 4.350 -0.001 0.000 0.283 134 T C 0.805 175.350 174.700 -0.259 0.000 1.012 134 T CA -0.770 61.066 62.100 -0.439 0.000 0.997 134 T CB 1.341 70.049 68.868 -0.266 0.000 1.136 134 T HN 0.565 nan 8.240 nan 0.000 0.551 135 K N -0.023 120.330 120.400 -0.078 0.000 2.288 135 K HA 0.152 4.472 4.320 -0.001 0.000 0.201 135 K C 0.746 177.340 176.600 -0.010 0.000 1.048 135 K CA 0.862 57.125 56.287 -0.040 0.000 0.956 135 K CB 0.045 32.569 32.500 0.040 0.000 0.746 135 K HN 0.439 nan 8.250 nan 0.000 0.461 136 K N -0.719 119.694 120.400 0.021 0.000 2.318 136 K HA 0.469 4.789 4.320 -0.001 0.000 0.265 136 K C -1.166 175.451 176.600 0.028 0.000 1.055 136 K CA -0.970 55.341 56.287 0.041 0.000 0.896 136 K CB 1.443 33.998 32.500 0.091 0.000 1.479 136 K HN -0.063 nan 8.250 nan 0.000 0.449 137 A N 1.119 123.964 122.820 0.043 0.000 2.555 137 A HA 0.189 4.509 4.320 -0.001 0.000 0.233 137 A C -0.104 177.449 177.584 -0.052 0.000 1.060 137 A CA 0.430 52.442 52.037 -0.041 0.000 0.759 137 A CB -0.447 18.532 19.000 -0.036 0.000 0.995 137 A HN 0.514 nan 8.150 nan 0.000 0.506 138 I N 1.403 121.872 120.570 -0.168 0.000 2.378 138 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 138 I C -0.566 175.414 176.117 -0.227 0.000 0.992 138 I CA 0.034 61.295 61.300 -0.066 0.000 1.154 138 I CB 1.343 39.351 38.000 0.013 0.000 1.315 138 I HN 0.801 nan 8.210 nan 0.000 0.448 139 Y N 4.326 124.692 120.300 0.110 0.000 2.527 139 Y HA 0.444 4.993 4.550 -0.001 0.000 0.247 139 Y C 1.001 176.964 175.900 0.105 0.000 1.138 139 Y CA -0.337 57.825 58.100 0.105 0.000 1.228 139 Y CB 0.740 39.258 38.460 0.095 0.000 1.252 139 Y HN 0.563 nan 8.280 nan 0.000 0.531 140 A N 0.270 123.220 122.820 0.218 0.000 2.304 140 A HA 0.527 4.846 4.320 -0.001 0.000 0.301 140 A C 0.258 177.920 177.584 0.130 0.000 1.132 140 A CA -0.318 51.822 52.037 0.173 0.000 0.819 140 A CB 0.135 19.231 19.000 0.160 0.000 1.094 140 A HN 0.134 nan 8.150 nan 0.000 0.492 141 T N 4.824 119.444 114.554 0.110 0.000 2.851 141 T HA 0.421 4.771 4.350 -0.001 0.000 0.298 141 T C -2.269 172.472 174.700 0.068 0.000 0.977 141 T CA -0.401 61.744 62.100 0.075 0.000 1.126 141 T CB 0.545 69.440 68.868 0.046 0.000 0.916 141 T HN 0.575 nan 8.240 nan 0.000 0.529 142 P HA 0.467 nan 4.420 nan 0.000 0.282 142 P C -0.700 176.608 177.300 0.013 0.000 1.249 142 P CA -0.616 62.507 63.100 0.039 0.000 0.806 142 P CB 0.803 32.535 31.700 0.053 0.000 0.984 143 I N -0.885 119.683 120.570 -0.004 0.000 2.892 143 I HA 0.716 4.885 4.170 -0.001 0.000 0.306 143 I C -1.119 174.933 176.117 -0.107 0.000 1.078 143 I CA -1.429 59.865 61.300 -0.009 0.000 1.032 143 I CB 2.463 40.496 38.000 0.056 0.000 1.229 143 I HN -0.031 nan 8.210 nan 0.000 0.435 144 V N 2.591 122.410 119.914 -0.159 0.000 2.531 144 V HA 0.426 4.545 4.120 -0.001 0.000 0.301 144 V C 0.224 176.136 176.094 -0.303 0.000 1.034 144 V CA -0.505 61.559 62.300 -0.393 0.000 0.865 144 V CB 1.411 32.824 31.823 -0.683 0.000 0.995 144 V HN 0.922 nan 8.190 nan 0.000 0.424 145 S N 2.339 117.857 115.700 -0.303 0.000 2.614 145 S HA 0.193 4.663 4.470 -0.001 0.000 0.265 145 S C 1.103 175.581 174.600 -0.203 0.000 1.303 145 S CA -0.126 57.997 58.200 -0.128 0.000 1.000 145 S CB 1.137 64.319 63.200 -0.029 0.000 0.935 145 S HN 0.804 nan 8.310 nan 0.000 0.551 146 E N 0.919 121.116 120.200 -0.006 0.000 2.204 146 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 146 E C 1.156 177.813 176.600 0.096 0.000 0.990 146 E CA 1.344 57.814 56.400 0.118 0.000 0.821 146 E CB -0.105 29.671 29.700 0.127 0.000 0.750 146 E HN 0.759 nan 8.360 nan 0.000 0.477 147 D N -1.102 119.293 120.400 -0.008 0.000 2.336 147 D HA 0.041 4.680 4.640 -0.001 0.000 0.229 147 D C 1.254 177.508 176.300 -0.076 0.000 1.061 147 D CA 0.696 54.694 54.000 -0.004 0.000 0.875 147 D CB 0.059 40.853 40.800 -0.010 0.000 0.904 147 D HN 0.187 nan 8.370 nan 0.000 0.525 148 G N -0.431 108.218 108.800 -0.252 0.000 2.195 148 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.246 148 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.246 148 G C 0.451 175.065 174.900 -0.477 0.000 0.984 148 G CA 0.267 45.126 45.100 -0.403 0.000 0.633 148 G HN 0.459 nan 8.290 nan 0.000 0.525 149 T N 1.514 115.786 114.554 -0.469 0.000 2.888 149 T HA 0.478 4.827 4.350 -0.001 0.000 0.301 149 T C 0.483 174.681 174.700 -0.836 0.000 1.001 149 T CA 0.476 62.197 62.100 -0.633 0.000 1.147 149 T CB 1.159 69.603 68.868 -0.706 0.000 0.931 149 T HN 0.326 nan 8.240 nan 0.000 0.541 150 I N 3.744 123.840 120.570 -0.790 0.000 2.336 150 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 150 I C -0.646 175.055 176.117 -0.694 0.000 0.991 150 I CA -0.580 60.301 61.300 -0.697 0.000 1.227 150 I CB 0.692 38.361 38.000 -0.552 0.000 1.366 150 I HN 0.526 nan 8.210 nan 0.000 0.466 151 Y N 5.516 125.641 120.300 -0.293 0.000 2.335 151 Y HA 0.769 5.318 4.550 -0.001 0.000 0.338 151 Y C -0.052 175.748 175.900 -0.166 0.000 0.977 151 Y CA -0.977 56.969 58.100 -0.257 0.000 1.114 151 Y CB 1.874 40.207 38.460 -0.213 0.000 1.182 151 Y HN 0.318 nan 8.280 nan 0.000 0.463 152 V N 2.134 122.059 119.914 0.018 0.000 3.023 152 V HA 0.802 4.921 4.120 -0.001 0.000 0.294 152 V C -0.491 175.651 176.094 0.080 0.000 1.324 152 V CA -0.440 61.884 62.300 0.041 0.000 0.979 152 V CB 2.055 33.907 31.823 0.048 0.000 1.093 152 V HN 0.893 nan 8.190 nan 0.000 0.434 153 G N 2.425 111.265 108.800 0.067 0.000 2.488 153 G HA2 0.716 4.676 3.960 -0.001 0.000 0.318 153 G HA3 0.716 4.676 3.960 -0.001 0.000 0.318 153 G C -0.604 174.418 174.900 0.203 0.000 1.188 153 G CA 0.145 45.304 45.100 0.099 0.000 0.944 153 G HN 1.233 nan 8.290 nan 0.000 0.495 154 S N -1.384 114.467 115.700 0.252 0.000 2.627 154 S HA 0.320 4.790 4.470 -0.001 0.000 0.283 154 S C 0.461 175.198 174.600 0.229 0.000 1.127 154 S CA -0.791 57.561 58.200 0.253 0.000 0.863 154 S CB 1.649 65.051 63.200 0.335 0.000 1.121 154 S HN 0.336 nan 8.310 nan 0.000 0.479 155 N N 1.724 120.551 118.700 0.213 0.000 2.571 155 N HA -0.004 4.736 4.740 -0.001 0.000 0.189 155 N C 0.593 176.203 175.510 0.166 0.000 1.154 155 N CA 0.886 54.051 53.050 0.191 0.000 0.907 155 N CB -0.225 38.390 38.487 0.213 0.000 0.977 155 N HN 0.726 nan 8.380 nan 0.000 0.449 156 D N -0.679 119.848 120.400 0.212 0.000 2.336 156 D HA -0.004 4.635 4.640 -0.001 0.000 0.229 156 D C -0.073 176.372 176.300 0.243 0.000 1.061 156 D CA 0.040 54.184 54.000 0.240 0.000 0.875 156 D CB -0.172 40.808 40.800 0.300 0.000 0.904 156 D HN -0.103 nan 8.370 nan 0.000 0.525 157 N N -1.871 116.925 118.700 0.159 0.000 2.965 157 N HA -0.214 4.525 4.740 -0.001 0.000 0.232 157 N C -1.112 174.358 175.510 -0.068 0.000 0.913 157 N CA 0.741 53.809 53.050 0.030 0.000 0.981 157 N CB -1.887 36.544 38.487 -0.093 0.000 1.077 157 N HN 0.418 nan 8.380 nan 0.000 0.589 158 Y N 0.497 120.778 120.300 -0.031 0.000 2.361 158 Y HA 0.540 5.089 4.550 -0.001 0.000 0.332 158 Y C 0.741 176.467 175.900 -0.291 0.000 1.101 158 Y CA -0.848 57.110 58.100 -0.236 0.000 1.137 158 Y CB 1.284 39.416 38.460 -0.547 0.000 1.207 158 Y HN -0.024 nan 8.280 nan 0.000 0.463 159 L N 4.921 126.058 121.223 -0.144 0.000 2.272 159 L HA 0.412 4.751 4.340 -0.001 0.000 0.289 159 L C -1.667 175.084 176.870 -0.199 0.000 1.032 159 L CA -0.551 54.140 54.840 -0.250 0.000 0.810 159 L CB 0.170 41.892 42.059 -0.562 0.000 1.205 159 L HN 0.670 nan 8.230 nan 0.000 0.422 160 Y N 3.128 123.392 120.300 -0.059 0.000 2.361 160 Y HA 0.577 5.127 4.550 -0.001 0.000 0.332 160 Y C 0.504 176.132 175.900 -0.454 0.000 1.101 160 Y CA -0.592 57.390 58.100 -0.196 0.000 1.137 160 Y CB 1.921 40.250 38.460 -0.219 0.000 1.207 160 Y HN 0.675 nan 8.280 nan 0.000 0.463 161 A N 4.539 126.976 122.820 -0.638 0.000 2.267 161 A HA 0.718 5.038 4.320 -0.001 0.000 0.315 161 A C -1.125 175.969 177.584 -0.816 0.000 1.297 161 A CA -0.499 50.924 52.037 -1.024 0.000 0.865 161 A CB -0.304 17.439 19.000 -2.095 0.000 1.165 161 A HN 0.645 nan 8.150 nan 0.000 0.513 162 I N 2.205 122.333 120.570 -0.737 0.000 2.412 162 I HA 0.232 4.402 4.170 -0.001 0.000 0.296 162 I C 0.294 176.098 176.117 -0.521 0.000 0.987 162 I CA -0.183 60.710 61.300 -0.679 0.000 1.180 162 I CB 1.797 39.383 38.000 -0.690 0.000 1.340 162 I HN 0.688 nan 8.210 nan 0.000 0.455 163 N N 6.500 124.937 118.700 -0.437 0.000 2.424 163 N HA 0.186 4.926 4.740 -0.001 0.000 0.257 163 N C -1.836 173.553 175.510 -0.201 0.000 1.250 163 N CA -0.999 51.869 53.050 -0.303 0.000 0.946 163 N CB 0.377 38.720 38.487 -0.241 0.000 1.175 163 N HN 0.365 nan 8.380 nan 0.000 0.477 164 P HA -0.170 nan 4.420 nan 0.000 0.218 164 P C 0.128 177.576 177.300 0.247 0.000 1.146 164 P CA 1.174 64.381 63.100 0.177 0.000 0.813 164 P CB 0.042 31.832 31.700 0.150 0.000 0.778 165 D N -2.130 118.231 120.400 -0.065 0.000 2.328 165 D HA 0.100 4.740 4.640 -0.001 0.000 0.226 165 D C 1.365 177.110 176.300 -0.925 0.000 1.066 165 D CA 0.393 54.264 54.000 -0.215 0.000 0.861 165 D CB -0.937 39.782 40.800 -0.135 0.000 0.912 165 D HN 0.196 nan 8.370 nan 0.000 0.521 166 G N 0.214 108.154 108.800 -1.433 0.000 2.176 166 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 166 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 166 G C 0.477 174.889 174.900 -0.815 0.000 0.979 166 G CA 0.525 44.334 45.100 -2.152 0.000 0.641 166 G HN 0.784 nan 8.290 nan 0.000 0.530 167 T N -1.685 112.558 114.554 -0.517 0.000 2.913 167 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 167 T C 0.121 174.662 174.700 -0.265 0.000 1.008 167 T CA 0.061 62.012 62.100 -0.249 0.000 1.067 167 T CB 2.329 71.089 68.868 -0.180 0.000 0.996 167 T HN 0.394 nan 8.240 nan 0.000 0.513 168 E N 1.196 121.342 120.200 -0.090 0.000 2.217 168 E HA 0.113 4.462 4.350 -0.001 0.000 0.279 168 E C 0.926 177.436 176.600 -0.151 0.000 1.068 168 E CA -0.370 55.935 56.400 -0.157 0.000 0.882 168 E CB 0.624 30.410 29.700 0.144 0.000 1.039 168 E HN 0.781 nan 8.360 nan 0.000 0.418 169 K N 5.578 125.801 120.400 -0.295 0.000 2.031 169 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 169 K C -0.003 176.589 176.600 -0.014 0.000 1.049 169 K CA 1.235 57.386 56.287 -0.228 0.000 0.939 169 K CB 0.213 32.445 32.500 -0.447 0.000 0.717 169 K HN 0.632 nan 8.250 nan 0.000 0.438 170 W N -0.590 120.692 121.300 -0.031 0.000 2.929 170 W HA 0.269 4.929 4.660 -0.001 0.000 0.363 170 W C -1.890 174.640 176.519 0.017 0.000 1.168 170 W CA -1.084 56.267 57.345 0.010 0.000 1.163 170 W CB 0.147 29.619 29.460 0.021 0.000 1.455 170 W HN -0.107 nan 8.180 nan 0.000 0.568 171 R N 0.717 121.558 120.500 0.568 0.000 2.740 171 R HA 0.824 5.164 4.340 -0.001 0.000 0.273 171 R C -2.521 174.053 176.300 0.457 0.000 0.998 171 R CA -0.823 55.483 56.100 0.343 0.000 0.900 171 R CB 2.932 33.184 30.300 -0.079 0.000 1.223 171 R HN 0.433 nan 8.270 nan 0.000 0.466 172 F N 2.082 122.149 119.950 0.196 0.000 2.499 172 F HA 0.416 4.942 4.527 -0.001 0.000 0.333 172 F C -0.542 175.202 175.800 -0.092 0.000 1.138 172 F CA -0.765 57.261 58.000 0.043 0.000 0.945 172 F CB 1.792 40.794 39.000 0.004 0.000 1.181 172 F HN 0.543 nan 8.300 nan 0.000 0.435 173 K N 4.724 124.732 120.400 -0.654 0.000 2.249 173 K HA 0.436 4.755 4.320 -0.001 0.000 0.280 173 K C -0.219 175.913 176.600 -0.780 0.000 1.033 173 K CA -0.087 55.633 56.287 -0.944 0.000 0.946 173 K CB 0.969 32.850 32.500 -1.030 0.000 1.005 173 K HN 0.821 nan 8.250 nan 0.000 0.469 174 T N -0.243 114.016 114.554 -0.491 0.000 2.807 174 T HA 0.314 4.664 4.350 -0.001 0.000 0.277 174 T C 0.520 175.136 174.700 -0.140 0.000 1.006 174 T CA -0.884 61.069 62.100 -0.246 0.000 1.006 174 T CB 0.921 69.767 68.868 -0.036 0.000 1.274 174 T HN 0.545 nan 8.240 nan 0.000 0.569 175 N N 0.534 119.245 118.700 0.018 0.000 2.270 175 N HA 0.223 4.963 4.740 -0.001 0.000 0.198 175 N C -0.742 174.785 175.510 0.030 0.000 1.117 175 N CA 0.144 53.198 53.050 0.006 0.000 0.845 175 N CB 0.267 38.776 38.487 0.035 0.000 0.980 175 N HN 0.607 nan 8.380 nan 0.000 0.486 176 D N -0.679 119.760 120.400 0.064 0.000 2.615 176 D HA 0.416 5.056 4.640 -0.001 0.000 0.267 176 D C -1.151 175.199 176.300 0.083 0.000 1.236 176 D CA -0.569 53.463 54.000 0.054 0.000 0.839 176 D CB 1.648 42.493 40.800 0.075 0.000 1.380 176 D HN 0.008 nan 8.370 nan 0.000 0.433 177 A N 0.932 123.786 122.820 0.058 0.000 2.462 177 A HA 0.448 4.767 4.320 -0.001 0.000 0.243 177 A C 0.136 177.817 177.584 0.163 0.000 1.076 177 A CA 0.159 52.259 52.037 0.104 0.000 0.773 177 A CB -0.115 18.930 19.000 0.076 0.000 1.010 177 A HN 0.443 nan 8.150 nan 0.000 0.493 178 I N 2.626 123.317 120.570 0.201 0.000 2.306 178 I HA 0.202 4.372 4.170 -0.001 0.000 0.288 178 I C 1.192 177.441 176.117 0.221 0.000 1.036 178 I CA 0.069 61.519 61.300 0.249 0.000 1.221 178 I CB 1.505 39.641 38.000 0.226 0.000 1.385 178 I HN 0.832 nan 8.210 nan 0.000 0.472 179 T N -0.214 114.468 114.554 0.215 0.000 3.054 179 T HA 0.212 4.561 4.350 -0.001 0.000 0.255 179 T C 0.503 175.322 174.700 0.200 0.000 1.035 179 T CA -0.270 61.954 62.100 0.208 0.000 0.941 179 T CB 0.013 68.972 68.868 0.151 0.000 1.026 179 T HN 0.499 nan 8.240 nan 0.000 0.533 180 S N 0.577 116.400 115.700 0.205 0.000 2.638 180 S HA 0.870 5.340 4.470 -0.001 0.000 0.302 180 S C 0.011 174.719 174.600 0.180 0.000 1.096 180 S CA -0.921 57.390 58.200 0.186 0.000 0.953 180 S CB 1.496 64.809 63.200 0.188 0.000 1.107 180 S HN 0.532 nan 8.310 nan 0.000 0.503 181 A N 0.721 123.630 122.820 0.149 0.000 2.346 181 A HA 0.734 5.054 4.320 -0.001 0.000 0.252 181 A C 0.606 178.284 177.584 0.157 0.000 1.089 181 A CA -0.086 52.028 52.037 0.129 0.000 0.797 181 A CB -0.500 18.560 19.000 0.099 0.000 1.047 181 A HN 1.521 nan 8.150 nan 0.000 0.494 182 A N 0.295 123.193 122.820 0.130 0.000 2.252 182 A HA 0.725 5.044 4.320 -0.001 0.000 0.305 182 A C 0.330 177.987 177.584 0.122 0.000 1.097 182 A CA -0.274 51.854 52.037 0.152 0.000 0.849 182 A CB 0.582 19.615 19.000 0.056 0.000 1.142 182 A HN 0.966 nan 8.150 nan 0.000 0.499 183 S N -0.813 114.974 115.700 0.144 0.000 2.568 183 S HA 0.683 5.153 4.470 -0.001 0.000 0.293 183 S C -0.882 173.809 174.600 0.152 0.000 1.089 183 S CA -0.268 58.019 58.200 0.144 0.000 0.945 183 S CB 1.186 64.482 63.200 0.160 0.000 1.077 183 S HN 0.505 nan 8.310 nan 0.000 0.485 184 I N 1.791 122.436 120.570 0.125 0.000 2.436 184 I HA 0.466 4.635 4.170 -0.001 0.000 0.289 184 I C 0.777 176.989 176.117 0.158 0.000 1.010 184 I CA -0.674 60.678 61.300 0.086 0.000 1.098 184 I CB 1.735 39.749 38.000 0.023 0.000 1.266 184 I HN 0.731 nan 8.210 nan 0.000 0.434 185 G N 3.952 112.893 108.800 0.235 0.000 2.599 185 G HA2 0.203 4.162 3.960 -0.001 0.000 0.264 185 G HA3 0.203 4.162 3.960 -0.001 0.000 0.264 185 G C 0.571 175.541 174.900 0.116 0.000 1.200 185 G CA -0.441 44.805 45.100 0.244 0.000 0.896 185 G HN 0.694 nan 8.290 nan 0.000 0.536 186 K N -0.322 120.136 120.400 0.097 0.000 2.211 186 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 186 K C 1.450 178.082 176.600 0.054 0.000 1.047 186 K CA 1.638 57.965 56.287 0.067 0.000 0.935 186 K CB 0.111 32.646 32.500 0.059 0.000 0.728 186 K HN 0.648 nan 8.250 nan 0.000 0.452 187 D N -1.311 119.120 120.400 0.052 0.000 2.340 187 D HA 0.054 4.694 4.640 -0.001 0.000 0.217 187 D C 0.999 177.305 176.300 0.010 0.000 1.081 187 D CA 0.589 54.607 54.000 0.030 0.000 0.842 187 D CB 0.401 41.218 40.800 0.028 0.000 0.934 187 D HN 0.236 nan 8.370 nan 0.000 0.511 188 G N -0.258 108.547 108.800 0.010 0.000 2.175 188 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 188 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 188 G C 0.466 175.303 174.900 -0.105 0.000 0.982 188 G CA 0.231 45.323 45.100 -0.014 0.000 0.641 188 G HN 0.444 nan 8.290 nan 0.000 0.527 189 T N 2.457 116.913 114.554 -0.163 0.000 2.928 189 T HA 0.433 4.782 4.350 -0.001 0.000 0.305 189 T C 0.702 175.060 174.700 -0.570 0.000 1.035 189 T CA 0.343 62.197 62.100 -0.410 0.000 1.145 189 T CB 0.988 69.538 68.868 -0.530 0.000 0.963 189 T HN 0.256 nan 8.240 nan 0.000 0.545 190 I N 3.630 123.816 120.570 -0.640 0.000 2.336 190 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 190 I C -0.502 175.276 176.117 -0.565 0.000 0.991 190 I CA -0.899 60.086 61.300 -0.525 0.000 1.227 190 I CB 0.544 38.237 38.000 -0.513 0.000 1.366 190 I HN 0.609 nan 8.210 nan 0.000 0.466 191 Y N 7.122 127.372 120.300 -0.082 0.000 2.393 191 Y HA 0.663 5.212 4.550 -0.001 0.000 0.341 191 Y C 0.006 175.981 175.900 0.125 0.000 0.988 191 Y CA -0.883 57.176 58.100 -0.068 0.000 1.078 191 Y CB 1.789 40.189 38.460 -0.099 0.000 1.203 191 Y HN 0.526 nan 8.280 nan 0.000 0.453 192 F N -0.664 119.349 119.950 0.106 0.000 2.741 192 F HA 0.966 5.492 4.527 -0.001 0.000 0.313 192 F C -0.817 175.105 175.800 0.202 0.000 1.153 192 F CA -1.440 56.637 58.000 0.130 0.000 0.931 192 F CB 1.303 40.357 39.000 0.089 0.000 1.335 192 F HN 0.618 nan 8.300 nan 0.000 0.460 193 G N -0.100 108.832 108.800 0.219 0.000 2.571 193 G HA2 0.651 4.610 3.960 -0.001 0.000 0.304 193 G HA3 0.651 4.610 3.960 -0.001 0.000 0.304 193 G C -1.234 173.871 174.900 0.343 0.000 1.314 193 G CA -0.207 44.977 45.100 0.139 0.000 0.975 193 G HN 1.405 nan 8.290 nan 0.000 0.485 194 S N -0.397 115.505 115.700 0.336 0.000 4.135 194 S HA 0.249 4.719 4.470 -0.001 0.000 0.190 194 S C 1.083 175.901 174.600 0.363 0.000 1.236 194 S CA 0.763 59.188 58.200 0.375 0.000 1.194 194 S CB 0.151 63.611 63.200 0.433 0.000 1.975 194 S HN 0.545 nan 8.310 nan 0.000 0.727 195 D N 2.423 123.041 120.400 0.363 0.000 2.309 195 D HA 0.004 4.643 4.640 -0.001 0.000 0.212 195 D C 0.709 177.193 176.300 0.307 0.000 0.968 195 D CA 1.109 55.310 54.000 0.336 0.000 0.882 195 D CB -0.185 40.761 40.800 0.243 0.000 0.918 195 D HN 0.731 nan 8.370 nan 0.000 0.503 196 K N -1.151 119.357 120.400 0.180 0.000 2.499 196 K HA 0.401 4.721 4.320 -0.001 0.000 0.284 196 K C -1.379 175.107 176.600 -0.190 0.000 1.039 196 K CA -0.894 55.383 56.287 -0.016 0.000 0.873 196 K CB 1.322 33.720 32.500 -0.170 0.000 1.545 196 K HN -0.167 nan 8.250 nan 0.000 0.402 197 V N 1.708 121.506 119.914 -0.193 0.000 2.432 197 V HA 0.316 4.435 4.120 -0.001 0.000 0.275 197 V C -1.153 174.731 176.094 -0.349 0.000 1.043 197 V CA -0.354 61.857 62.300 -0.148 0.000 0.925 197 V CB -0.148 31.726 31.823 0.084 0.000 0.985 197 V HN 0.525 nan 8.190 nan 0.000 0.466 198 Y N 2.382 122.412 120.300 -0.450 0.000 2.409 198 Y HA 0.723 5.272 4.550 -0.001 0.000 0.339 198 Y C 0.349 175.835 175.900 -0.691 0.000 1.033 198 Y CA -0.749 57.001 58.100 -0.584 0.000 1.094 198 Y CB 2.008 39.957 38.460 -0.851 0.000 1.210 198 Y HN 0.646 nan 8.280 nan 0.000 0.456 199 A N 4.500 126.858 122.820 -0.770 0.000 2.310 199 A HA 0.726 5.045 4.320 -0.001 0.000 0.304 199 A C -1.303 175.775 177.584 -0.844 0.000 1.231 199 A CA -0.569 50.805 52.037 -1.104 0.000 0.799 199 A CB 0.135 17.879 19.000 -2.093 0.000 1.162 199 A HN 0.534 nan 8.150 nan 0.000 0.486 200 I N 2.592 122.745 120.570 -0.695 0.000 2.377 200 I HA 0.280 4.450 4.170 -0.001 0.000 0.293 200 I C -0.113 175.708 176.117 -0.494 0.000 0.987 200 I CA -0.909 60.030 61.300 -0.603 0.000 1.185 200 I CB 1.274 38.951 38.000 -0.539 0.000 1.341 200 I HN 0.563 nan 8.210 nan 0.000 0.455 201 N N 7.294 125.742 118.700 -0.419 0.000 2.444 201 N HA 0.163 4.902 4.740 -0.001 0.000 0.255 201 N C -1.696 173.686 175.510 -0.214 0.000 1.255 201 N CA -1.147 51.730 53.050 -0.288 0.000 0.933 201 N CB 0.678 39.029 38.487 -0.227 0.000 1.143 201 N HN 0.292 nan 8.380 nan 0.000 0.453 202 P HA -0.117 nan 4.420 nan 0.000 0.221 202 P C 0.476 177.893 177.300 0.195 0.000 1.145 202 P CA 1.123 64.300 63.100 0.128 0.000 0.795 202 P CB 0.124 31.883 31.700 0.098 0.000 0.775 203 D N -1.727 118.645 120.400 -0.046 0.000 2.349 203 D HA 0.054 4.694 4.640 -0.001 0.000 0.224 203 D C 1.417 177.354 176.300 -0.605 0.000 1.029 203 D CA 0.638 54.567 54.000 -0.119 0.000 0.879 203 D CB -0.956 39.784 40.800 -0.100 0.000 0.906 203 D HN 0.211 nan 8.370 nan 0.000 0.528 204 G N -0.050 108.090 108.800 -1.099 0.000 2.175 204 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 204 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 204 G C 0.475 174.832 174.900 -0.904 0.000 0.982 204 G CA 0.509 44.381 45.100 -2.046 0.000 0.641 204 G HN 0.780 nan 8.290 nan 0.000 0.527 205 T N -1.771 112.467 114.554 -0.526 0.000 2.902 205 T HA 0.647 4.996 4.350 -0.001 0.000 0.280 205 T C 0.032 174.558 174.700 -0.289 0.000 0.992 205 T CA 0.013 61.955 62.100 -0.264 0.000 1.015 205 T CB 2.551 71.318 68.868 -0.168 0.000 1.044 205 T HN 0.427 nan 8.240 nan 0.000 0.520 206 E N 0.261 120.384 120.200 -0.128 0.000 2.283 206 E HA 0.207 4.557 4.350 -0.001 0.000 0.278 206 E C 0.684 177.188 176.600 -0.161 0.000 1.027 206 E CA -0.612 55.672 56.400 -0.192 0.000 0.843 206 E CB 0.990 30.732 29.700 0.069 0.000 1.062 206 E HN 0.784 nan 8.360 nan 0.000 0.401 207 K N 4.989 125.218 120.400 -0.285 0.000 2.168 207 K HA 0.058 4.377 4.320 -0.001 0.000 0.201 207 K C -0.211 176.392 176.600 0.004 0.000 1.049 207 K CA 0.682 56.850 56.287 -0.198 0.000 0.974 207 K CB 0.308 32.584 32.500 -0.373 0.000 0.792 207 K HN 0.624 nan 8.250 nan 0.000 0.463 208 W N -0.267 121.015 121.300 -0.031 0.000 2.929 208 W HA 0.231 4.891 4.660 -0.001 0.000 0.363 208 W C -2.211 174.303 176.519 -0.007 0.000 1.168 208 W CA -1.058 56.286 57.345 -0.002 0.000 1.163 208 W CB -0.199 29.260 29.460 -0.002 0.000 1.455 208 W HN 0.045 nan 8.180 nan 0.000 0.568 209 N N 0.371 119.363 118.700 0.486 0.000 2.329 209 N HA 0.793 5.532 4.740 -0.001 0.000 0.282 209 N C -2.201 173.508 175.510 0.331 0.000 1.198 209 N CA -0.641 52.544 53.050 0.223 0.000 0.790 209 N CB 3.005 41.385 38.487 -0.178 0.000 1.579 209 N HN 0.479 nan 8.380 nan 0.000 0.475 210 F N 0.931 120.896 119.950 0.025 0.000 2.574 210 F HA 0.459 4.985 4.527 -0.001 0.000 0.313 210 F C -1.863 173.866 175.800 -0.119 0.000 1.130 210 F CA -0.996 56.969 58.000 -0.059 0.000 0.936 210 F CB 1.345 40.288 39.000 -0.094 0.000 1.219 210 F HN 0.617 nan 8.300 nan 0.000 0.445 211 Y N 5.777 125.619 120.300 -0.763 0.000 2.383 211 Y HA 0.583 5.132 4.550 -0.001 0.000 0.344 211 Y C 0.135 175.543 175.900 -0.819 0.000 0.986 211 Y CA -0.903 56.843 58.100 -0.590 0.000 1.175 211 Y CB 1.393 39.582 38.460 -0.452 0.000 1.152 211 Y HN 0.710 nan 8.280 nan 0.000 0.511 212 A N 4.771 127.030 122.820 -0.936 0.000 2.648 212 A HA 0.419 4.738 4.320 -0.001 0.000 0.269 212 A C 1.585 178.595 177.584 -0.956 0.000 1.392 212 A CA 0.285 51.681 52.037 -1.068 0.000 1.019 212 A CB -1.505 17.106 19.000 -0.648 0.000 1.009 212 A HN 1.696 nan 8.150 nan 0.000 0.565 213 G N -1.873 106.132 108.800 -1.325 0.000 2.166 213 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 213 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 213 G C -0.062 174.525 174.900 -0.523 0.000 0.986 213 G CA 0.937 45.576 45.100 -0.768 0.000 0.683 213 G HN 1.036 nan 8.290 nan 0.000 0.527 214 Y N -2.411 117.321 120.300 -0.947 0.000 2.841 214 Y HA 0.423 4.973 4.550 -0.001 0.000 0.373 214 Y C -0.424 175.294 175.900 -0.304 0.000 1.170 214 Y CA -1.108 56.662 58.100 -0.549 0.000 1.196 214 Y CB 0.118 38.247 38.460 -0.552 0.000 1.433 214 Y HN 0.496 nan 8.280 nan 0.000 0.479 215 W N 1.131 122.613 121.300 0.303 0.000 2.158 215 W HA 0.604 5.264 4.660 -0.001 0.000 0.339 215 W C -0.563 176.064 176.519 0.181 0.000 1.294 215 W CA -0.526 56.954 57.345 0.226 0.000 1.231 215 W CB -0.300 29.291 29.460 0.217 0.000 1.143 215 W HN 0.374 nan 8.180 nan 0.000 0.571 216 T N 2.352 117.138 114.554 0.386 0.000 2.799 216 T HA 0.303 4.652 4.350 -0.001 0.000 0.286 216 T C 0.684 175.567 174.700 0.305 0.000 0.973 216 T CA -0.531 61.725 62.100 0.260 0.000 1.035 216 T CB 1.084 70.047 68.868 0.158 0.000 0.932 216 T HN 0.663 nan 8.240 nan 0.000 0.469 217 V N 0.619 120.689 119.914 0.261 0.000 3.346 217 V HA 0.390 4.509 4.120 -0.001 0.000 0.309 217 V C 0.506 176.707 176.094 0.179 0.000 1.457 217 V CA -0.267 62.173 62.300 0.233 0.000 1.069 217 V CB -0.417 31.551 31.823 0.243 0.000 0.944 217 V HN 0.874 nan 8.190 nan 0.000 0.449 218 T N -0.602 114.049 114.554 0.161 0.000 2.916 218 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 218 T C -0.145 174.640 174.700 0.142 0.000 1.064 218 T CA -0.898 61.285 62.100 0.139 0.000 1.011 218 T CB 2.334 71.272 68.868 0.117 0.000 1.152 218 T HN 0.724 nan 8.240 nan 0.000 0.510 219 R N 0.335 120.915 120.500 0.134 0.000 2.490 219 R HA 0.571 4.911 4.340 -0.001 0.000 0.278 219 R C -2.915 173.452 176.300 0.112 0.000 1.069 219 R CA -1.701 54.480 56.100 0.136 0.000 1.080 219 R CB -0.509 29.868 30.300 0.128 0.000 1.030 219 R HN 0.306 nan 8.270 nan 0.000 0.491 220 P HA 0.108 nan 4.420 nan 0.000 0.275 220 P C -1.156 176.176 177.300 0.053 0.000 1.228 220 P CA -0.199 62.933 63.100 0.053 0.000 0.786 220 P CB 1.263 32.974 31.700 0.018 0.000 0.927 221 A N 3.434 126.291 122.820 0.061 0.000 2.304 221 A HA 0.648 4.968 4.320 -0.001 0.000 0.323 221 A C -0.466 177.160 177.584 0.070 0.000 1.195 221 A CA -0.640 51.460 52.037 0.106 0.000 0.826 221 A CB 0.057 19.161 19.000 0.174 0.000 1.184 221 A HN 0.457 nan 8.150 nan 0.000 0.496 222 I N 2.647 123.242 120.570 0.042 0.000 2.389 222 I HA 0.310 4.480 4.170 -0.001 0.000 0.288 222 I C 0.795 176.952 176.117 0.068 0.000 0.999 222 I CA -0.384 60.897 61.300 -0.032 0.000 1.129 222 I CB 2.006 39.959 38.000 -0.078 0.000 1.288 222 I HN 0.738 nan 8.210 nan 0.000 0.444 223 S N 4.289 120.043 115.700 0.090 0.000 2.655 223 S HA 0.277 4.746 4.470 -0.001 0.000 0.265 223 S C 0.936 175.582 174.600 0.076 0.000 1.240 223 S CA -0.560 57.730 58.200 0.149 0.000 0.986 223 S CB 1.266 64.622 63.200 0.260 0.000 0.985 223 S HN 0.570 nan 8.310 nan 0.000 0.562 224 E N 1.242 121.492 120.200 0.085 0.000 2.153 224 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 224 E C 1.425 178.053 176.600 0.048 0.000 0.988 224 E CA 1.418 57.857 56.400 0.064 0.000 0.811 224 E CB -0.488 29.253 29.700 0.068 0.000 0.746 224 E HN 0.905 nan 8.360 nan 0.000 0.466 225 D N -0.611 119.815 120.400 0.044 0.000 2.349 225 D HA -0.013 4.626 4.640 -0.001 0.000 0.224 225 D C 1.268 177.565 176.300 -0.004 0.000 1.029 225 D CA 0.940 54.955 54.000 0.025 0.000 0.879 225 D CB 0.167 40.986 40.800 0.032 0.000 0.906 225 D HN 0.210 nan 8.370 nan 0.000 0.528 226 G N -0.282 108.505 108.800 -0.021 0.000 2.176 226 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.232 226 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.232 226 G C 0.341 175.144 174.900 -0.162 0.000 0.986 226 G CA 0.206 45.274 45.100 -0.053 0.000 0.643 226 G HN 0.441 nan 8.290 nan 0.000 0.522 227 T N 1.393 115.805 114.554 -0.236 0.000 2.901 227 T HA 0.522 4.871 4.350 -0.001 0.000 0.301 227 T C 0.406 174.692 174.700 -0.691 0.000 1.012 227 T CA 0.372 62.180 62.100 -0.487 0.000 1.135 227 T CB 1.461 69.973 68.868 -0.593 0.000 0.936 227 T HN 0.284 nan 8.240 nan 0.000 0.539 228 I N 3.495 123.630 120.570 -0.725 0.000 2.321 228 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 228 I C -0.622 175.063 176.117 -0.721 0.000 0.998 228 I CA -0.527 60.382 61.300 -0.652 0.000 1.227 228 I CB 0.556 38.231 38.000 -0.542 0.000 1.368 228 I HN 0.527 nan 8.210 nan 0.000 0.466 229 Y N 5.326 125.487 120.300 -0.232 0.000 2.360 229 Y HA 0.720 5.270 4.550 -0.001 0.000 0.337 229 Y C -0.038 175.782 175.900 -0.133 0.000 1.039 229 Y CA -0.995 56.980 58.100 -0.208 0.000 1.109 229 Y CB 1.893 40.270 38.460 -0.138 0.000 1.201 229 Y HN 0.308 nan 8.280 nan 0.000 0.458 230 V N 3.385 123.320 119.914 0.037 0.000 2.733 230 V HA 0.581 4.701 4.120 -0.001 0.000 0.306 230 V C -0.561 175.564 176.094 0.051 0.000 1.084 230 V CA -0.571 61.752 62.300 0.039 0.000 0.905 230 V CB 2.072 33.902 31.823 0.011 0.000 1.010 230 V HN 0.895 nan 8.190 nan 0.000 0.424 231 T N 3.104 117.659 114.554 0.001 0.000 2.913 231 T HA 0.704 5.053 4.350 -0.001 0.000 0.287 231 T C -0.015 174.695 174.700 0.017 0.000 1.008 231 T CA -0.327 61.724 62.100 -0.082 0.000 1.067 231 T CB 1.549 70.344 68.868 -0.123 0.000 0.996 231 T HN 1.025 nan 8.240 nan 0.000 0.513 232 S N 0.959 116.669 115.700 0.017 0.000 2.548 232 S HA 0.421 4.890 4.470 -0.001 0.000 0.286 232 S C 0.742 175.285 174.600 -0.095 0.000 1.098 232 S CA -0.971 57.242 58.200 0.023 0.000 0.930 232 S CB 0.919 64.237 63.200 0.198 0.000 1.070 232 S HN 0.560 nan 8.310 nan 0.000 0.480 233 L N 3.108 124.171 121.223 -0.266 0.000 2.549 233 L HA 0.058 4.397 4.340 -0.001 0.000 0.229 233 L C 1.563 178.143 176.870 -0.484 0.000 1.158 233 L CA 1.372 55.909 54.840 -0.504 0.000 0.842 233 L CB -1.455 39.999 42.059 -1.009 0.000 0.952 233 L HN 0.845 nan 8.230 nan 0.000 0.452 234 D N -1.443 118.837 120.400 -0.201 0.000 2.328 234 D HA 0.082 4.721 4.640 -0.001 0.000 0.226 234 D C 1.485 177.816 176.300 0.051 0.000 1.066 234 D CA 0.723 54.734 54.000 0.017 0.000 0.861 234 D CB 0.118 41.038 40.800 0.199 0.000 0.912 234 D HN 0.249 nan 8.370 nan 0.000 0.521 235 G N -0.302 108.470 108.800 -0.046 0.000 2.176 235 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 235 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 235 G C -0.109 174.633 174.900 -0.262 0.000 0.979 235 G CA 0.203 45.222 45.100 -0.135 0.000 0.641 235 G HN 0.590 nan 8.290 nan 0.000 0.530 236 H N -1.126 117.834 119.070 -0.183 0.000 2.502 236 H HA 0.703 5.259 4.556 -0.001 0.000 0.338 236 H C -0.017 175.094 175.328 -0.362 0.000 1.155 236 H CA -0.610 55.242 56.048 -0.326 0.000 1.237 236 H CB 1.823 31.230 29.762 -0.591 0.000 1.534 236 H HN 0.304 nan 8.280 nan 0.000 0.523 237 L N 2.854 123.933 121.223 -0.240 0.000 2.287 237 L HA 0.349 4.688 4.340 -0.001 0.000 0.287 237 L C -1.662 175.136 176.870 -0.121 0.000 1.022 237 L CA -0.412 54.277 54.840 -0.251 0.000 0.814 237 L CB -0.065 41.808 42.059 -0.309 0.000 1.217 237 L HN 0.502 nan 8.230 nan 0.000 0.420 238 Y N 3.842 124.103 120.300 -0.065 0.000 2.342 238 Y HA 0.725 5.275 4.550 -0.001 0.000 0.334 238 Y C 0.367 176.006 175.900 -0.435 0.000 1.067 238 Y CA -0.437 57.556 58.100 -0.179 0.000 1.128 238 Y CB 1.930 40.303 38.460 -0.145 0.000 1.200 238 Y HN 0.749 nan 8.280 nan 0.000 0.464 239 A N 5.141 127.562 122.820 -0.665 0.000 2.291 239 A HA 0.753 5.072 4.320 -0.001 0.000 0.311 239 A C -0.934 176.135 177.584 -0.858 0.000 1.224 239 A CA -0.586 50.833 52.037 -1.029 0.000 0.821 239 A CB 0.060 17.801 19.000 -2.098 0.000 1.172 239 A HN 0.762 nan 8.150 nan 0.000 0.494 240 I N 2.684 122.765 120.570 -0.816 0.000 2.406 240 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 240 I C 0.025 175.759 176.117 -0.638 0.000 0.999 240 I CA -0.553 60.268 61.300 -0.798 0.000 1.124 240 I CB 1.850 39.321 38.000 -0.881 0.000 1.289 240 I HN 0.721 nan 8.210 nan 0.000 0.441 241 N N 7.080 125.451 118.700 -0.548 0.000 2.415 241 N HA 0.085 4.825 4.740 -0.001 0.000 0.248 241 N C -1.814 173.498 175.510 -0.330 0.000 1.271 241 N CA -0.914 51.905 53.050 -0.385 0.000 0.913 241 N CB 0.482 38.791 38.487 -0.298 0.000 1.129 241 N HN 0.368 nan 8.380 nan 0.000 0.444 242 P HA -0.168 nan 4.420 nan 0.000 0.218 242 P C 0.149 177.521 177.300 0.119 0.000 1.146 242 P CA 1.155 64.291 63.100 0.061 0.000 0.813 242 P CB 0.049 31.781 31.700 0.053 0.000 0.778 243 D N -2.203 118.116 120.400 -0.135 0.000 2.328 243 D HA 0.096 4.735 4.640 -0.001 0.000 0.226 243 D C 1.428 177.302 176.300 -0.711 0.000 1.066 243 D CA 0.481 54.367 54.000 -0.190 0.000 0.861 243 D CB -0.869 39.857 40.800 -0.124 0.000 0.912 243 D HN 0.208 nan 8.370 nan 0.000 0.521 244 G N 0.114 108.073 108.800 -1.402 0.000 2.217 244 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.246 244 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.246 244 G C 0.530 174.871 174.900 -0.932 0.000 0.990 244 G CA 0.446 44.298 45.100 -2.081 0.000 0.627 244 G HN 0.800 nan 8.290 nan 0.000 0.522 245 T N -1.175 113.030 114.554 -0.581 0.000 2.913 245 T HA 0.540 4.890 4.350 -0.001 0.000 0.297 245 T C 0.175 174.656 174.700 -0.366 0.000 1.029 245 T CA 0.279 62.186 62.100 -0.322 0.000 1.104 245 T CB 2.164 70.907 68.868 -0.208 0.000 0.964 245 T HN 0.474 nan 8.240 nan 0.000 0.532 246 E N 1.421 121.509 120.200 -0.186 0.000 2.257 246 E HA 0.121 4.470 4.350 -0.001 0.000 0.278 246 E C 0.924 177.415 176.600 -0.181 0.000 1.049 246 E CA -0.423 55.851 56.400 -0.210 0.000 0.876 246 E CB 0.646 30.420 29.700 0.122 0.000 1.035 246 E HN 0.799 nan 8.360 nan 0.000 0.419 247 K N 5.491 125.701 120.400 -0.316 0.000 2.044 247 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 247 K C 0.041 176.645 176.600 0.007 0.000 1.049 247 K CA 1.328 57.481 56.287 -0.223 0.000 0.945 247 K CB 0.195 32.438 32.500 -0.427 0.000 0.724 247 K HN 0.655 nan 8.250 nan 0.000 0.440 248 W N -0.731 120.550 121.300 -0.032 0.000 2.882 248 W HA 0.273 4.933 4.660 -0.001 0.000 0.382 248 W C -1.923 174.589 176.519 -0.012 0.000 1.143 248 W CA -1.071 56.271 57.345 -0.005 0.000 1.155 248 W CB 0.200 29.665 29.460 0.008 0.000 1.466 248 W HN -0.107 nan 8.180 nan 0.000 0.570 249 R N 0.660 121.522 120.500 0.602 0.000 2.604 249 R HA 0.751 5.090 4.340 -0.001 0.000 0.270 249 R C -2.546 173.967 176.300 0.355 0.000 1.052 249 R CA -0.788 55.511 56.100 0.331 0.000 0.902 249 R CB 2.689 32.875 30.300 -0.190 0.000 1.233 249 R HN 0.407 nan 8.270 nan 0.000 0.455 250 F N 2.610 122.633 119.950 0.123 0.000 2.427 250 F HA 0.424 4.951 4.527 -0.001 0.000 0.348 250 F C -0.312 175.371 175.800 -0.194 0.000 1.125 250 F CA -0.727 57.237 58.000 -0.059 0.000 0.989 250 F CB 1.627 40.571 39.000 -0.094 0.000 1.165 250 F HN 0.587 nan 8.300 nan 0.000 0.442 251 K N 3.283 123.237 120.400 -0.743 0.000 2.174 251 K HA 0.322 4.641 4.320 -0.001 0.000 0.275 251 K C 0.351 176.444 176.600 -0.845 0.000 1.015 251 K CA 0.355 56.109 56.287 -0.888 0.000 0.933 251 K CB 1.266 33.353 32.500 -0.687 0.000 1.025 251 K HN 0.822 nan 8.250 nan 0.000 0.463 252 T N -0.426 113.760 114.554 -0.613 0.000 2.966 252 T HA 0.212 4.561 4.350 -0.001 0.000 0.254 252 T C 1.202 175.742 174.700 -0.266 0.000 0.961 252 T CA 0.504 62.343 62.100 -0.434 0.000 0.915 252 T CB 0.258 68.880 68.868 -0.410 0.000 1.186 252 T HN 0.823 nan 8.240 nan 0.000 0.505 253 G N 1.797 110.429 108.800 -0.281 0.000 2.184 253 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.264 253 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.264 253 G C -0.138 174.728 174.900 -0.056 0.000 0.975 253 G CA 0.340 45.348 45.100 -0.153 0.000 0.642 253 G HN 0.673 nan 8.290 nan 0.000 0.536 254 K N 0.483 120.861 120.400 -0.036 0.000 2.397 254 K HA 0.386 4.706 4.320 -0.001 0.000 0.253 254 K C 0.647 177.301 176.600 0.091 0.000 0.932 254 K CA -0.884 55.465 56.287 0.104 0.000 0.795 254 K CB 1.691 34.253 32.500 0.103 0.000 1.159 254 K HN 0.651 nan 8.250 nan 0.000 0.424 255 R N 2.132 122.690 120.500 0.096 0.000 2.640 255 R HA 0.182 4.521 4.340 -0.001 0.000 0.270 255 R C -0.130 176.222 176.300 0.087 0.000 1.024 255 R CA -0.091 56.000 56.100 -0.014 0.000 1.085 255 R CB 0.071 30.267 30.300 -0.174 0.000 0.963 255 R HN 0.250 nan 8.270 nan 0.000 0.426 256 I N 2.837 123.417 120.570 0.017 0.000 2.362 256 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 256 I C 0.417 176.563 176.117 0.048 0.000 0.994 256 I CA -0.563 60.783 61.300 0.077 0.000 1.158 256 I CB 1.314 39.329 38.000 0.024 0.000 1.315 256 I HN 0.861 nan 8.210 nan 0.000 0.451 257 E N 3.149 123.407 120.200 0.097 0.000 2.501 257 E HA 0.095 4.445 4.350 -0.001 0.000 0.201 257 E C 0.074 176.747 176.600 0.121 0.000 1.016 257 E CA -0.069 56.383 56.400 0.088 0.000 0.920 257 E CB 0.693 30.446 29.700 0.088 0.000 1.023 257 E HN 0.683 nan 8.360 nan 0.000 0.474 258 S N -0.717 115.073 115.700 0.150 0.000 2.599 258 S HA 0.536 5.006 4.470 -0.001 0.000 0.287 258 S C -0.007 174.692 174.600 0.165 0.000 1.105 258 S CA -0.939 57.360 58.200 0.165 0.000 0.899 258 S CB 1.986 65.307 63.200 0.203 0.000 1.100 258 S HN -0.101 nan 8.310 nan 0.000 0.482 259 S N 2.879 118.666 115.700 0.146 0.000 2.593 259 S HA 0.479 4.949 4.470 -0.001 0.000 0.269 259 S C -2.155 172.551 174.600 0.177 0.000 1.334 259 S CA -0.664 57.617 58.200 0.134 0.000 1.015 259 S CB 0.002 63.271 63.200 0.114 0.000 0.912 259 S HN 0.739 nan 8.310 nan 0.000 0.541 260 P HA 0.477 nan 4.420 nan 0.000 0.281 260 P C -1.145 176.263 177.300 0.181 0.000 1.264 260 P CA -0.488 62.750 63.100 0.229 0.000 0.824 260 P CB 1.121 32.908 31.700 0.146 0.000 1.092 261 V N 1.707 121.752 119.914 0.218 0.000 2.876 261 V HA 0.510 4.630 4.120 -0.001 0.000 0.312 261 V C -0.774 175.445 176.094 0.208 0.000 1.085 261 V CA -1.128 61.272 62.300 0.165 0.000 0.945 261 V CB 1.739 33.614 31.823 0.087 0.000 1.017 261 V HN 0.321 nan 8.190 nan 0.000 0.428 262 I N 5.487 126.153 120.570 0.160 0.000 2.404 262 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 262 I C 0.876 177.105 176.117 0.187 0.000 0.992 262 I CA -0.316 61.077 61.300 0.154 0.000 1.149 262 I CB 1.755 39.817 38.000 0.103 0.000 1.315 262 I HN 0.745 nan 8.210 nan 0.000 0.446 263 G N 3.260 112.218 108.800 0.263 0.000 2.547 263 G HA2 0.124 4.084 3.960 -0.001 0.000 0.291 263 G HA3 0.124 4.084 3.960 -0.001 0.000 0.291 263 G C 0.465 175.459 174.900 0.156 0.000 1.211 263 G CA -0.553 44.677 45.100 0.216 0.000 0.950 263 G HN 0.670 nan 8.290 nan 0.000 0.504 264 N N -0.503 118.273 118.700 0.127 0.000 2.617 264 N HA -0.059 4.680 4.740 -0.001 0.000 0.198 264 N C 1.142 176.719 175.510 0.111 0.000 1.317 264 N CA 0.697 53.814 53.050 0.111 0.000 0.892 264 N CB 0.597 39.143 38.487 0.100 0.000 1.041 264 N HN 0.451 nan 8.380 nan 0.000 0.450 265 T N -1.252 113.378 114.554 0.127 0.000 3.091 265 T HA 0.110 4.459 4.350 -0.001 0.000 0.277 265 T C -0.316 174.434 174.700 0.084 0.000 0.996 265 T CA -0.197 61.970 62.100 0.111 0.000 0.897 265 T CB 0.183 69.133 68.868 0.137 0.000 1.109 265 T HN -0.025 nan 8.240 nan 0.000 0.534 266 D N 0.400 120.849 120.400 0.082 0.000 2.792 266 D HA -0.108 4.532 4.640 -0.001 0.000 0.192 266 D C 0.054 176.338 176.300 -0.027 0.000 1.007 266 D CA 1.526 55.558 54.000 0.054 0.000 1.020 266 D CB -1.625 39.214 40.800 0.065 0.000 1.089 266 D HN 0.414 nan 8.370 nan 0.000 0.438 267 T N 0.570 115.087 114.554 -0.062 0.000 2.919 267 T HA 0.444 4.794 4.350 -0.001 0.000 0.302 267 T C 0.655 175.099 174.700 -0.427 0.000 1.031 267 T CA -0.043 61.877 62.100 -0.300 0.000 1.127 267 T CB 0.747 69.367 68.868 -0.413 0.000 0.952 267 T HN 0.014 nan 8.240 nan 0.000 0.540 268 I N 3.240 123.473 120.570 -0.563 0.000 2.359 268 I HA 0.389 4.559 4.170 -0.001 0.000 0.294 268 I C -0.643 175.182 176.117 -0.488 0.000 0.987 268 I CA -0.522 60.513 61.300 -0.442 0.000 1.225 268 I CB 0.747 38.442 38.000 -0.507 0.000 1.366 268 I HN 0.541 nan 8.210 nan 0.000 0.466 269 Y N 6.438 126.738 120.300 -0.000 0.000 2.485 269 Y HA 0.792 5.342 4.550 -0.001 0.000 0.345 269 Y C -0.266 175.844 175.900 0.349 0.000 0.998 269 Y CA -0.970 57.154 58.100 0.040 0.000 1.059 269 Y CB 1.799 40.340 38.460 0.136 0.000 1.234 269 Y HN 0.516 nan 8.280 nan 0.000 0.461 270 F N -1.398 118.710 119.950 0.262 0.000 2.807 270 F HA 0.856 5.382 4.527 -0.001 0.000 0.316 270 F C -1.086 174.776 175.800 0.103 0.000 1.162 270 F CA -1.441 56.746 58.000 0.312 0.000 0.910 270 F CB 1.135 40.233 39.000 0.164 0.000 1.314 270 F HN 0.640 nan 8.300 nan 0.000 0.454 271 G N 0.978 109.986 108.800 0.346 0.000 2.662 271 G HA2 0.570 4.529 3.960 -0.001 0.000 0.302 271 G HA3 0.570 4.529 3.960 -0.001 0.000 0.302 271 G C -1.268 173.804 174.900 0.287 0.000 1.389 271 G CA -0.562 44.590 45.100 0.086 0.000 0.998 271 G HN 1.040 nan 8.290 nan 0.000 0.502 272 S N 0.778 116.605 115.700 0.212 0.000 2.624 272 S HA 0.193 4.663 4.470 -0.001 0.000 0.263 272 S C 1.389 175.973 174.600 -0.027 0.000 1.287 272 S CA -0.045 58.247 58.200 0.155 0.000 0.990 272 S CB 0.483 63.748 63.200 0.109 0.000 0.950 272 S HN 1.145 nan 8.310 nan 0.000 0.561 273 Y N 0.677 120.913 120.300 -0.106 0.000 2.241 273 Y HA -0.166 4.384 4.550 -0.001 0.000 0.286 273 Y C 1.472 177.056 175.900 -0.526 0.000 1.166 273 Y CA 1.646 59.584 58.100 -0.270 0.000 1.203 273 Y CB -0.906 37.327 38.460 -0.378 0.000 0.977 273 Y HN 0.678 nan 8.280 nan 0.000 0.529 274 D N -0.388 119.100 120.400 -1.519 0.000 2.336 274 D HA 0.122 4.762 4.640 -0.001 0.000 0.229 274 D C 1.724 177.779 176.300 -0.408 0.000 1.061 274 D CA 0.610 53.854 54.000 -1.261 0.000 0.875 274 D CB -0.259 39.862 40.800 -1.132 0.000 0.904 274 D HN 0.645 nan 8.370 nan 0.000 0.525 275 G N 0.202 108.841 108.800 -0.268 0.000 2.141 275 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.242 275 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.242 275 G C -0.101 174.669 174.900 -0.215 0.000 0.982 275 G CA 0.110 45.122 45.100 -0.147 0.000 0.662 275 G HN 0.694 nan 8.290 nan 0.000 0.527 276 H N 0.450 119.331 119.070 -0.314 0.000 2.944 276 H HA 0.535 5.090 4.556 -0.001 0.000 0.278 276 H C 0.917 175.951 175.328 -0.491 0.000 1.083 276 H CA -0.743 55.065 56.048 -0.399 0.000 1.479 276 H CB 0.160 29.748 29.762 -0.289 0.000 1.486 276 H HN 0.257 nan 8.280 nan 0.000 0.493 277 L N 5.720 126.736 121.223 -0.344 0.000 2.395 277 L HA 0.235 4.574 4.340 -0.001 0.000 0.269 277 L C -0.809 175.564 176.870 -0.827 0.000 1.133 277 L CA -0.326 54.199 54.840 -0.526 0.000 0.812 277 L CB 0.639 42.471 42.059 -0.378 0.000 1.125 277 L HN 0.662 nan 8.230 nan 0.000 0.452 278 Y N 0.569 120.313 120.300 -0.926 0.000 2.524 278 Y HA 0.639 5.189 4.550 -0.001 0.000 0.347 278 Y C -0.147 175.013 175.900 -1.234 0.000 1.005 278 Y CA -0.888 56.547 58.100 -1.108 0.000 1.025 278 Y CB 2.208 39.842 38.460 -1.376 0.000 1.275 278 Y HN 0.526 nan 8.280 nan 0.000 0.460 279 A N 3.502 125.558 122.820 -1.273 0.000 2.340 279 A HA 0.786 5.105 4.320 -0.001 0.000 0.297 279 A C -1.505 175.481 177.584 -0.997 0.000 1.195 279 A CA -0.448 50.756 52.037 -1.389 0.000 0.769 279 A CB 0.088 17.802 19.000 -2.143 0.000 1.163 279 A HN 0.558 nan 8.150 nan 0.000 0.472 280 I N 2.182 122.280 120.570 -0.788 0.000 2.460 280 I HA 0.312 4.481 4.170 -0.001 0.000 0.298 280 I C 0.134 175.964 176.117 -0.479 0.000 0.989 280 I CA -0.494 60.422 61.300 -0.638 0.000 1.173 280 I CB 1.579 39.238 38.000 -0.569 0.000 1.338 280 I HN 0.560 nan 8.210 nan 0.000 0.456 281 N N 6.518 124.987 118.700 -0.385 0.000 2.483 281 N HA 0.246 4.985 4.740 -0.001 0.000 0.269 281 N C -1.759 173.674 175.510 -0.129 0.000 1.209 281 N CA -1.322 51.589 53.050 -0.231 0.000 0.969 281 N CB 0.718 39.102 38.487 -0.171 0.000 1.173 281 N HN 0.360 nan 8.380 nan 0.000 0.475 282 P HA -0.144 nan 4.420 nan 0.000 0.223 282 P C 0.406 177.899 177.300 0.321 0.000 1.144 282 P CA 1.203 64.438 63.100 0.226 0.000 0.783 282 P CB 0.252 32.055 31.700 0.173 0.000 0.771 283 D N -1.340 119.091 120.400 0.052 0.000 2.340 283 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 283 D C 1.492 177.514 176.300 -0.464 0.000 1.039 283 D CA 0.771 54.757 54.000 -0.024 0.000 0.866 283 D CB -0.487 40.284 40.800 -0.050 0.000 0.913 283 D HN 0.260 nan 8.370 nan 0.000 0.523 284 G N 0.338 108.549 108.800 -0.983 0.000 2.213 284 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.226 284 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.226 284 G C 0.502 174.885 174.900 -0.861 0.000 0.992 284 G CA 0.304 44.283 45.100 -1.869 0.000 0.632 284 G HN 0.730 nan 8.290 nan 0.000 0.511 285 T N -0.857 113.399 114.554 -0.497 0.000 2.910 285 T HA 0.586 4.936 4.350 -0.001 0.000 0.293 285 T C 0.137 174.645 174.700 -0.319 0.000 1.015 285 T CA 0.195 62.130 62.100 -0.275 0.000 1.094 285 T CB 2.424 71.194 68.868 -0.164 0.000 0.968 285 T HN 0.456 nan 8.240 nan 0.000 0.521 286 E N 0.981 121.050 120.200 -0.218 0.000 2.360 286 E HA 0.122 4.472 4.350 -0.001 0.000 0.269 286 E C 0.757 177.225 176.600 -0.220 0.000 1.022 286 E CA -0.450 55.758 56.400 -0.321 0.000 0.887 286 E CB 0.771 30.404 29.700 -0.111 0.000 0.990 286 E HN 0.841 nan 8.360 nan 0.000 0.426 287 K N 5.284 125.486 120.400 -0.330 0.000 2.214 287 K HA 0.061 4.380 4.320 -0.001 0.000 0.201 287 K C -0.304 176.244 176.600 -0.086 0.000 1.049 287 K CA 0.404 56.580 56.287 -0.185 0.000 0.978 287 K CB 0.324 32.654 32.500 -0.284 0.000 0.842 287 K HN 0.633 nan 8.250 nan 0.000 0.474 288 W N -0.009 121.093 121.300 -0.330 0.000 3.079 288 W HA 0.250 4.910 4.660 -0.001 0.000 0.329 288 W C -2.414 173.933 176.519 -0.287 0.000 1.181 288 W CA -1.029 56.114 57.345 -0.337 0.000 1.160 288 W CB -0.205 28.842 29.460 -0.689 0.000 1.423 288 W HN 0.085 nan 8.180 nan 0.000 0.566 289 N N 0.595 119.449 118.700 0.256 0.000 2.277 289 N HA 0.766 5.506 4.740 -0.001 0.000 0.286 289 N C -2.412 173.250 175.510 0.252 0.000 1.140 289 N CA -0.567 52.497 53.050 0.024 0.000 0.799 289 N CB 2.981 41.357 38.487 -0.184 0.000 1.596 289 N HN 0.466 nan 8.380 nan 0.000 0.473 290 F N 0.440 120.350 119.950 -0.067 0.000 2.585 290 F HA 0.419 4.945 4.527 -0.001 0.000 0.319 290 F C -1.110 174.423 175.800 -0.445 0.000 1.165 290 F CA -0.540 57.333 58.000 -0.213 0.000 0.949 290 F CB 1.984 40.874 39.000 -0.184 0.000 1.218 290 F HN 0.566 nan 8.300 nan 0.000 0.453 291 E N 3.409 122.837 120.200 -1.288 0.000 2.152 291 E HA 0.176 4.525 4.350 -0.001 0.000 0.285 291 E C 0.490 176.353 176.600 -1.227 0.000 1.043 291 E CA 0.091 55.777 56.400 -1.191 0.000 0.839 291 E CB 1.195 30.303 29.700 -0.986 0.000 1.069 291 E HN 0.732 nan 8.360 nan 0.000 0.399 292 T N 0.056 114.144 114.554 -0.776 0.000 3.057 292 T HA 0.132 4.482 4.350 -0.001 0.000 0.254 292 T C 1.539 176.097 174.700 -0.236 0.000 1.094 292 T CA 0.291 62.088 62.100 -0.505 0.000 1.088 292 T CB 0.169 68.678 68.868 -0.598 0.000 0.934 292 T HN 0.661 nan 8.240 nan 0.000 0.497 293 G N 0.857 109.516 108.800 -0.236 0.000 2.166 293 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 293 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 293 G C 0.135 175.057 174.900 0.037 0.000 0.986 293 G CA 0.303 45.351 45.100 -0.088 0.000 0.683 293 G HN 0.768 nan 8.290 nan 0.000 0.527 294 S N -0.109 115.630 115.700 0.064 0.000 2.707 294 S HA 0.488 4.957 4.470 -0.001 0.000 0.312 294 S C -0.186 174.561 174.600 0.245 0.000 1.116 294 S CA -0.791 57.504 58.200 0.157 0.000 1.078 294 S CB 0.666 63.976 63.200 0.182 0.000 0.997 294 S HN 0.352 nan 8.310 nan 0.000 0.477 295 W N 3.313 124.603 121.300 -0.017 0.000 2.314 295 W HA 0.208 4.867 4.660 -0.001 0.000 0.339 295 W C 0.104 176.652 176.519 0.047 0.000 1.293 295 W CA -0.494 56.854 57.345 0.006 0.000 1.288 295 W CB -0.215 29.280 29.460 0.058 0.000 1.186 295 W HN 0.406 nan 8.180 nan 0.000 0.566 296 I N 4.948 125.643 120.570 0.210 0.000 2.465 296 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 296 I C 0.354 176.591 176.117 0.200 0.000 1.014 296 I CA -0.625 60.795 61.300 0.200 0.000 1.093 296 I CB 1.751 39.869 38.000 0.197 0.000 1.267 296 I HN 0.371 nan 8.210 nan 0.000 0.431 297 I N 4.536 125.225 120.570 0.200 0.000 4.770 297 I HA 0.394 4.564 4.170 -0.001 0.000 0.327 297 I C 0.947 177.163 176.117 0.164 0.000 1.271 297 I CA 0.316 61.725 61.300 0.181 0.000 1.320 297 I CB 0.535 38.643 38.000 0.180 0.000 1.319 297 I HN 0.521 nan 8.210 nan 0.000 0.462 298 A N 0.691 123.606 122.820 0.158 0.000 2.425 298 A HA 0.496 4.816 4.320 -0.001 0.000 0.242 298 A C 0.308 177.972 177.584 0.134 0.000 1.077 298 A CA 0.204 52.323 52.037 0.137 0.000 0.781 298 A CB -0.378 18.697 19.000 0.125 0.000 1.020 298 A HN 0.337 nan 8.150 nan 0.000 0.494 299 T N 4.082 118.695 114.554 0.098 0.000 2.907 299 T HA 0.447 4.797 4.350 -0.001 0.000 0.298 299 T C -2.071 172.610 174.700 -0.032 0.000 1.017 299 T CA -0.478 61.657 62.100 0.059 0.000 1.118 299 T CB 0.593 69.498 68.868 0.061 0.000 0.948 299 T HN 0.638 nan 8.240 nan 0.000 0.531 300 P HA 0.358 nan 4.420 nan 0.000 0.274 300 P C -0.822 176.364 177.300 -0.189 0.000 1.237 300 P CA -0.432 62.384 63.100 -0.473 0.000 0.793 300 P CB 0.688 31.690 31.700 -1.164 0.000 0.977 301 V N -0.895 118.952 119.914 -0.112 0.000 3.078 301 V HA 0.780 4.900 4.120 -0.001 0.000 0.311 301 V C -0.204 175.908 176.094 0.031 0.000 1.138 301 V CA -1.223 61.075 62.300 -0.004 0.000 1.007 301 V CB 1.897 33.743 31.823 0.039 0.000 1.045 301 V HN 0.595 nan 8.190 nan 0.000 0.432 302 I N 0.002 120.576 120.570 0.007 0.000 2.647 302 I HA 0.873 5.042 4.170 -0.001 0.000 0.295 302 I C -0.742 175.283 176.117 -0.153 0.000 1.078 302 I CA -0.567 60.715 61.300 -0.030 0.000 1.048 302 I CB 2.109 40.090 38.000 -0.032 0.000 1.239 302 I HN 0.862 nan 8.210 nan 0.000 0.421 303 D N 3.395 123.737 120.400 -0.096 0.000 2.539 303 D HA 0.178 4.818 4.640 -0.001 0.000 0.276 303 D C 0.961 177.063 176.300 -0.329 0.000 1.206 303 D CA -0.379 53.484 54.000 -0.229 0.000 1.081 303 D CB 0.465 41.305 40.800 0.067 0.000 1.142 303 D HN 0.761 nan 8.370 nan 0.000 0.595 304 E N -0.242 119.815 120.200 -0.238 0.000 2.097 304 E HA -0.280 4.069 4.350 -0.001 0.000 0.196 304 E C 0.932 177.586 176.600 0.090 0.000 1.000 304 E CA 1.091 57.498 56.400 0.012 0.000 0.804 304 E CB -0.581 29.175 29.700 0.093 0.000 0.740 304 E HN 0.341 nan 8.360 nan 0.000 0.454 305 N N 0.618 119.369 118.700 0.085 0.000 2.515 305 N HA -0.006 4.733 4.740 -0.001 0.000 0.185 305 N C 1.146 176.704 175.510 0.080 0.000 1.109 305 N CA 1.116 54.239 53.050 0.121 0.000 0.903 305 N CB 0.810 39.427 38.487 0.216 0.000 0.969 305 N HN 0.519 nan 8.380 nan 0.000 0.450 306 G N 0.197 109.015 108.800 0.030 0.000 2.157 306 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 306 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 306 G C 0.050 174.873 174.900 -0.128 0.000 0.979 306 G CA 0.266 45.364 45.100 -0.004 0.000 0.650 306 G HN 0.311 nan 8.290 nan 0.000 0.529 307 T N 1.364 115.784 114.554 -0.224 0.000 2.851 307 T HA 0.527 4.876 4.350 -0.001 0.000 0.298 307 T C 0.878 175.232 174.700 -0.576 0.000 0.977 307 T CA 0.184 61.920 62.100 -0.606 0.000 1.126 307 T CB 1.328 69.658 68.868 -0.896 0.000 0.916 307 T HN 0.325 nan 8.240 nan 0.000 0.529 308 I N 3.164 123.367 120.570 -0.612 0.000 2.440 308 I HA 0.348 4.517 4.170 -0.001 0.000 0.294 308 I C -0.742 175.086 176.117 -0.481 0.000 0.995 308 I CA -0.718 60.334 61.300 -0.413 0.000 1.306 308 I CB 0.803 38.611 38.000 -0.320 0.000 1.407 308 I HN 0.588 nan 8.210 nan 0.000 0.501 309 Y N 5.143 125.396 120.300 -0.077 0.000 2.361 309 Y HA 0.452 5.002 4.550 -0.001 0.000 0.337 309 Y C -0.731 175.189 175.900 0.033 0.000 0.965 309 Y CA -0.573 57.575 58.100 0.080 0.000 1.091 309 Y CB 1.444 39.967 38.460 0.104 0.000 1.182 309 Y HN 0.292 nan 8.280 nan 0.000 0.450 310 F N 2.008 122.166 119.950 0.347 0.000 2.361 310 F HA 0.568 5.095 4.527 -0.001 0.000 0.364 310 F C 0.800 176.772 175.800 0.287 0.000 1.117 310 F CA -0.913 57.256 58.000 0.282 0.000 1.071 310 F CB 1.418 40.554 39.000 0.226 0.000 1.188 310 F HN 0.609 nan 8.300 nan 0.000 0.464 311 G N 1.864 110.840 108.800 0.292 0.000 2.372 311 G HA2 0.494 4.454 3.960 -0.001 0.000 0.283 311 G HA3 0.494 4.454 3.960 -0.001 0.000 0.283 311 G C -0.283 174.608 174.900 -0.016 0.000 1.177 311 G CA -0.439 44.622 45.100 -0.065 0.000 0.842 311 G HN 0.569 nan 8.290 nan 0.000 0.503 312 T N -0.409 114.060 114.554 -0.142 0.000 2.945 312 T HA 0.375 4.725 4.350 -0.001 0.000 0.286 312 T C 1.361 176.051 174.700 -0.017 0.000 1.025 312 T CA -0.839 61.278 62.100 0.029 0.000 1.039 312 T CB 2.211 71.154 68.868 0.125 0.000 1.068 312 T HN 0.437 nan 8.240 nan 0.000 0.497 313 R N 0.867 121.415 120.500 0.081 0.000 2.105 313 R HA -0.087 4.252 4.340 -0.001 0.000 0.239 313 R C 1.877 178.190 176.300 0.022 0.000 1.135 313 R CA 1.943 58.086 56.100 0.072 0.000 0.967 313 R CB -0.460 29.920 30.300 0.133 0.000 0.861 313 R HN 0.869 nan 8.270 nan 0.000 0.442 314 N N -0.245 118.464 118.700 0.015 0.000 2.416 314 N HA 0.016 4.755 4.740 -0.001 0.000 0.215 314 N C 0.529 176.026 175.510 -0.022 0.000 1.208 314 N CA 0.360 53.409 53.050 -0.003 0.000 0.834 314 N CB 0.592 39.081 38.487 0.002 0.000 1.072 314 N HN 0.243 nan 8.380 nan 0.000 0.472 315 G N 0.479 109.240 108.800 -0.065 0.000 2.184 315 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 315 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 315 G C 0.002 174.801 174.900 -0.168 0.000 0.975 315 G CA 0.239 45.293 45.100 -0.078 0.000 0.642 315 G HN 0.464 nan 8.290 nan 0.000 0.536 316 K N -0.884 119.384 120.400 -0.220 0.000 2.098 316 K HA 0.701 5.020 4.320 -0.001 0.000 0.244 316 K C -0.696 175.591 176.600 -0.522 0.000 1.014 316 K CA -0.293 55.860 56.287 -0.224 0.000 0.917 316 K CB 0.626 33.037 32.500 -0.147 0.000 1.072 316 K HN 0.069 nan 8.250 nan 0.000 0.477 317 F N 0.764 120.626 119.950 -0.147 0.000 2.573 317 F HA 0.284 4.810 4.527 -0.001 0.000 0.316 317 F C -1.040 174.645 175.800 -0.190 0.000 1.148 317 F CA -0.706 57.286 58.000 -0.014 0.000 0.940 317 F CB 1.219 40.252 39.000 0.056 0.000 1.214 317 F HN 0.324 nan 8.300 nan 0.000 0.448 318 Y N 2.103 122.606 120.300 0.339 0.000 2.328 318 Y HA 0.686 5.235 4.550 -0.001 0.000 0.337 318 Y C 0.154 176.209 175.900 0.259 0.000 0.966 318 Y CA -1.000 57.243 58.100 0.237 0.000 1.136 318 Y CB 1.631 40.198 38.460 0.177 0.000 1.170 318 Y HN 0.669 nan 8.280 nan 0.000 0.470 319 A N 5.076 128.060 122.820 0.273 0.000 2.305 319 A HA 0.834 5.154 4.320 -0.001 0.000 0.322 319 A C -1.070 176.531 177.584 0.028 0.000 1.187 319 A CA -0.691 51.357 52.037 0.018 0.000 0.825 319 A CB 0.489 19.554 19.000 0.107 0.000 1.164 319 A HN 0.796 nan 8.150 nan 0.000 0.498 320 L N 2.060 123.121 121.223 -0.270 0.000 2.325 320 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 320 L C -1.345 175.287 176.870 -0.396 0.000 1.004 320 L CA -0.234 54.498 54.840 -0.179 0.000 0.823 320 L CB 1.277 43.204 42.059 -0.218 0.000 1.236 320 L HN 0.628 nan 8.230 nan 0.000 0.415 321 F N 1.928 121.851 119.950 -0.045 0.000 2.522 321 F HA 0.536 5.063 4.527 -0.001 0.000 0.324 321 F C 0.239 176.057 175.800 0.029 0.000 1.077 321 F CA -0.559 57.415 58.000 -0.042 0.000 0.944 321 F CB 1.997 40.975 39.000 -0.037 0.000 1.175 321 F HN 0.583 nan 8.300 nan 0.000 0.468 322 N N 0.000 118.831 118.700 0.218 0.000 1.763 322 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 322 N CA 0.000 53.169 53.050 0.198 0.000 0.885 322 N CB 0.000 38.610 38.487 0.206 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667