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 2c0c_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSMMQKLVVT RLSPNFREAV TLSRDCPVPL PGDGDLLVRN RFVGVNASDI DATA SEQUENCE NYSAGRYDPS VKPPFDIGFE GIGEVVALGL SASARYTVGQ AVAYMAPGSF DATA SEQUENCE AEYTVVPASI ATPVPSVKPE YLTLLVSGTT AYISLKELGG LSEGKKVLVT DATA SEQUENCE AAAGGTGQFA MQLSKKAKCH VIGTCSSDEK SAFLKSLGCD RPINYKTEPV DATA SEQUENCE GTVLKQEYPE GVDVVYESVG GAMFDLAVDA LATKGRLIVI GFISGYQTPT DATA SEQUENCE GLSPVKAGTL PAKLLKKSAS VQGFFLNHYL SKYQAAMSHL LEMCVSGDLV DATA SEQUENCE CEVDLGDLSP EGRFTGLESI FRAVNYMYMG KNTGKIVVEL PH 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 175.900 176.000 -0.166 0.000 1.003 21 Q CA 0.000 55.726 55.803 -0.129 0.000 1.022 21 Q CB 0.000 28.666 28.738 -0.121 0.000 1.108 22 S N 1.692 117.334 115.700 -0.096 0.000 2.566 22 S HA 0.373 4.842 4.470 -0.001 0.000 0.234 22 S C 0.119 174.677 174.600 -0.070 0.000 1.075 22 S CA 0.184 58.332 58.200 -0.087 0.000 0.926 22 S CB 0.536 63.704 63.200 -0.053 0.000 0.811 22 S HN 0.530 nan 8.310 nan 0.000 0.518 23 M N 2.396 121.974 119.600 -0.037 0.000 2.528 23 M HA 0.542 5.021 4.480 -0.001 0.000 0.321 23 M C -0.395 175.919 176.300 0.025 0.000 1.153 23 M CA -0.414 54.880 55.300 -0.010 0.000 0.951 23 M CB 1.362 33.962 32.600 0.001 0.000 1.705 23 M HN 0.433 nan 8.290 nan 0.000 0.451 24 M N 0.374 120.003 119.600 0.048 0.000 2.664 24 M HA 0.595 5.074 4.480 -0.001 0.000 0.279 24 M C -1.282 175.063 176.300 0.075 0.000 1.275 24 M CA -0.971 54.388 55.300 0.098 0.000 0.829 24 M CB 2.231 34.946 32.600 0.192 0.000 1.727 24 M HN 0.495 nan 8.290 nan 0.000 0.459 25 Q N 1.770 121.615 119.800 0.076 0.000 2.259 25 Q HA 0.511 4.851 4.340 -0.001 0.000 0.249 25 Q C -1.127 174.917 176.000 0.074 0.000 0.914 25 Q CA -0.377 55.464 55.803 0.064 0.000 0.904 25 Q CB 1.632 30.401 28.738 0.053 0.000 1.213 25 Q HN 0.634 nan 8.270 nan 0.000 0.428 26 K N 1.719 122.162 120.400 0.071 0.000 2.546 26 K HA 0.423 4.742 4.320 -0.001 0.000 0.264 26 K C -1.566 175.082 176.600 0.080 0.000 0.937 26 K CA -0.735 55.601 56.287 0.083 0.000 0.833 26 K CB 1.227 33.776 32.500 0.082 0.000 1.378 26 K HN 0.482 nan 8.250 nan 0.000 0.432 27 L N 2.695 123.977 121.223 0.098 0.000 2.326 27 L HA 0.491 4.830 4.340 -0.001 0.000 0.278 27 L C -0.610 176.289 176.870 0.049 0.000 1.092 27 L CA -1.065 53.824 54.840 0.081 0.000 0.810 27 L CB 1.498 43.612 42.059 0.092 0.000 1.153 27 L HN 0.394 nan 8.230 nan 0.000 0.439 28 V N 3.361 123.269 119.914 -0.010 0.000 2.709 28 V HA 0.282 4.402 4.120 -0.001 0.000 0.308 28 V C -0.068 175.918 176.094 -0.180 0.000 1.062 28 V CA -0.753 61.505 62.300 -0.069 0.000 0.901 28 V CB 2.461 34.251 31.823 -0.054 0.000 1.003 28 V HN 0.382 nan 8.190 nan 0.000 0.425 29 V N 4.082 123.797 119.914 -0.331 0.000 2.387 29 V HA 0.155 4.275 4.120 -0.001 0.000 0.260 29 V C 1.421 177.230 176.094 -0.476 0.000 1.054 29 V CA 0.773 62.762 62.300 -0.517 0.000 0.967 29 V CB 0.775 32.000 31.823 -0.996 0.000 1.036 29 V HN 1.150 nan 8.190 nan 0.000 0.481 30 T N 2.374 116.754 114.554 -0.290 0.000 3.037 30 T HA 0.269 4.618 4.350 -0.001 0.000 0.252 30 T C 0.751 175.347 174.700 -0.173 0.000 1.073 30 T CA 0.081 62.061 62.100 -0.200 0.000 1.091 30 T CB 0.392 69.186 68.868 -0.123 0.000 0.935 30 T HN 0.498 nan 8.240 nan 0.000 0.488 31 R N 0.265 120.657 120.500 -0.181 0.000 2.698 31 R HA 0.545 4.884 4.340 -0.001 0.000 0.275 31 R C -1.327 174.898 176.300 -0.125 0.000 1.001 31 R CA -0.840 55.186 56.100 -0.123 0.000 0.896 31 R CB 2.046 32.298 30.300 -0.080 0.000 1.218 31 R HN 0.177 nan 8.270 nan 0.000 0.462 32 L N 1.736 122.919 121.223 -0.066 0.000 2.315 32 L HA 0.344 4.683 4.340 -0.001 0.000 0.283 32 L C 0.250 177.114 176.870 -0.009 0.000 1.089 32 L CA 0.169 54.995 54.840 -0.023 0.000 0.833 32 L CB 1.050 43.126 42.059 0.028 0.000 1.170 32 L HN 0.547 nan 8.230 nan 0.000 0.442 33 S N 4.021 119.719 115.700 -0.002 0.000 2.543 33 S HA 0.461 4.931 4.470 -0.001 0.000 0.274 33 S C -2.345 172.284 174.600 0.049 0.000 1.149 33 S CA -0.856 57.355 58.200 0.019 0.000 0.866 33 S CB 2.113 65.316 63.200 0.006 0.000 1.111 33 S HN 0.378 nan 8.310 nan 0.000 0.457 34 P HA 0.046 nan 4.420 nan 0.000 0.245 34 P C -0.135 177.213 177.300 0.079 0.000 1.212 34 P CA 0.190 63.342 63.100 0.087 0.000 0.774 34 P CB -0.266 31.483 31.700 0.082 0.000 0.999 35 N N 0.315 119.057 118.700 0.070 0.000 2.439 35 N HA 0.024 4.764 4.740 -0.001 0.000 0.243 35 N C 0.447 176.044 175.510 0.144 0.000 1.088 35 N CA -0.422 52.679 53.050 0.086 0.000 0.940 35 N CB 0.012 38.532 38.487 0.056 0.000 1.180 35 N HN -0.126 nan 8.380 nan 0.000 0.505 36 F N 4.131 124.111 119.950 0.050 0.000 2.134 36 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 36 F C 2.302 178.227 175.800 0.207 0.000 1.097 36 F CA 1.182 59.244 58.000 0.103 0.000 1.264 36 F CB 0.206 39.259 39.000 0.088 0.000 1.001 36 F HN 0.466 nan 8.300 nan 0.000 0.479 37 R N 1.018 121.774 120.500 0.425 0.000 2.096 37 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 37 R C 1.939 178.279 176.300 0.067 0.000 1.127 37 R CA 2.083 58.354 56.100 0.286 0.000 0.968 37 R CB -0.644 29.745 30.300 0.148 0.000 0.861 37 R HN 0.427 nan 8.270 nan 0.000 0.440 38 E N -0.953 119.274 120.200 0.045 0.000 2.216 38 E HA -0.008 4.341 4.350 -0.001 0.000 0.192 38 E C 1.706 178.281 176.600 -0.041 0.000 0.988 38 E CA 0.869 57.264 56.400 -0.008 0.000 0.834 38 E CB 0.023 29.724 29.700 0.002 0.000 0.772 38 E HN 0.453 nan 8.360 nan 0.000 0.479 39 A N 0.969 123.748 122.820 -0.068 0.000 1.975 39 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 39 A C 1.113 178.573 177.584 -0.206 0.000 1.170 39 A CA 0.406 52.357 52.037 -0.142 0.000 0.656 39 A CB 0.432 19.336 19.000 -0.160 0.000 0.821 39 A HN 0.030 nan 8.150 nan 0.000 0.449 40 V N 0.690 120.473 119.914 -0.217 0.000 2.495 40 V HA 0.481 4.601 4.120 -0.001 0.000 0.298 40 V C -0.415 175.708 176.094 0.049 0.000 1.031 40 V CA -0.453 61.712 62.300 -0.225 0.000 0.871 40 V CB 1.659 33.073 31.823 -0.681 0.000 0.988 40 V HN 0.264 nan 8.190 nan 0.000 0.432 41 T N 5.152 119.724 114.554 0.030 0.000 2.856 41 T HA 0.546 4.895 4.350 -0.001 0.000 0.283 41 T C -0.701 174.078 174.700 0.132 0.000 1.008 41 T CA -0.415 61.731 62.100 0.076 0.000 0.997 41 T CB 1.685 70.550 68.868 -0.006 0.000 0.992 41 T HN 0.427 nan 8.240 nan 0.000 0.454 42 L N 3.368 124.693 121.223 0.171 0.000 2.260 42 L HA 0.501 4.840 4.340 -0.001 0.000 0.289 42 L C -0.188 176.725 176.870 0.072 0.000 1.057 42 L CA 0.143 55.072 54.840 0.148 0.000 0.811 42 L CB 0.280 42.457 42.059 0.197 0.000 1.184 42 L HN 0.583 nan 8.230 nan 0.000 0.429 43 S N 5.207 120.941 115.700 0.056 0.000 2.508 43 S HA 0.478 4.947 4.470 -0.001 0.000 0.284 43 S C 0.824 175.449 174.600 0.041 0.000 1.192 43 S CA -0.661 57.561 58.200 0.036 0.000 1.070 43 S CB 1.537 64.754 63.200 0.027 0.000 1.004 43 S HN 0.643 nan 8.310 nan 0.000 0.493 44 R N 0.906 121.425 120.500 0.032 0.000 2.365 44 R HA 0.200 4.539 4.340 -0.001 0.000 0.223 44 R C 0.674 176.991 176.300 0.028 0.000 0.899 44 R CA 0.686 56.806 56.100 0.032 0.000 1.059 44 R CB 0.360 30.676 30.300 0.027 0.000 1.086 44 R HN 0.768 nan 8.270 nan 0.000 0.522 45 D N 0.076 120.490 120.400 0.022 0.000 2.945 45 D HA 0.230 4.869 4.640 -0.001 0.000 0.366 45 D C -0.596 175.712 176.300 0.014 0.000 1.352 45 D CA -0.465 53.544 54.000 0.016 0.000 0.810 45 D CB -0.216 40.590 40.800 0.010 0.000 1.170 45 D HN 0.122 nan 8.370 nan 0.000 0.461 46 C N 2.371 121.684 119.300 0.021 0.000 2.536 46 C HA 0.685 5.145 4.460 -0.001 0.000 0.396 46 C C -1.788 173.208 174.990 0.009 0.000 1.279 46 C CA -1.410 57.619 59.018 0.018 0.000 2.148 46 C CB 1.302 29.060 27.740 0.030 0.000 2.584 46 C HN 0.487 nan 8.230 nan 0.000 0.579 47 P HA 0.127 nan 4.420 nan 0.000 0.271 47 P C -0.588 176.691 177.300 -0.035 0.000 1.218 47 P CA 0.073 63.159 63.100 -0.024 0.000 0.780 47 P CB 0.382 32.067 31.700 -0.025 0.000 0.901 48 V N 5.428 125.292 119.914 -0.083 0.000 2.529 48 V HA 0.067 4.186 4.120 -0.001 0.000 0.292 48 V C -1.242 174.791 176.094 -0.102 0.000 1.028 48 V CA -0.753 61.462 62.300 -0.141 0.000 1.074 48 V CB -0.299 31.316 31.823 -0.347 0.000 0.958 48 V HN 0.646 nan 8.190 nan 0.000 0.481 49 P HA 0.274 nan 4.420 nan 0.000 0.274 49 P C -0.805 176.459 177.300 -0.060 0.000 1.237 49 P CA -0.435 62.639 63.100 -0.044 0.000 0.793 49 P CB 1.150 32.839 31.700 -0.017 0.000 0.977 50 L N 3.266 124.460 121.223 -0.048 0.000 2.295 50 L HA 0.374 4.714 4.340 -0.001 0.000 0.285 50 L C -1.822 175.024 176.870 -0.041 0.000 1.035 50 L CA -2.132 52.679 54.840 -0.049 0.000 0.806 50 L CB 1.650 43.684 42.059 -0.042 0.000 1.214 50 L HN 0.302 nan 8.230 nan 0.000 0.426 51 P HA 0.112 nan 4.420 nan 0.000 0.271 51 P C -0.023 177.256 177.300 -0.035 0.000 1.216 51 P CA -0.236 62.838 63.100 -0.044 0.000 0.776 51 P CB 0.851 32.523 31.700 -0.046 0.000 0.881 52 G N 1.855 110.634 108.800 -0.036 0.000 2.651 52 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.260 52 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.260 52 G C 0.598 175.482 174.900 -0.026 0.000 1.216 52 G CA -0.335 44.748 45.100 -0.028 0.000 0.913 52 G HN 0.359 nan 8.290 nan 0.000 0.535 53 D N 0.199 120.588 120.400 -0.019 0.000 2.149 53 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 53 D C 2.293 178.586 176.300 -0.013 0.000 1.001 53 D CA 1.806 55.798 54.000 -0.013 0.000 0.849 53 D CB -0.215 40.580 40.800 -0.009 0.000 0.939 53 D HN 0.451 nan 8.370 nan 0.000 0.449 54 G N -0.299 108.490 108.800 -0.018 0.000 3.502 54 G HA2 0.053 4.012 3.960 -0.001 0.000 0.267 54 G HA3 0.053 4.012 3.960 -0.001 0.000 0.267 54 G C -0.148 174.727 174.900 -0.041 0.000 1.090 54 G CA -0.320 44.769 45.100 -0.018 0.000 0.795 54 G HN 0.016 nan 8.290 nan 0.000 0.535 55 D N 0.405 120.773 120.400 -0.053 0.000 2.217 55 D HA 0.444 5.083 4.640 -0.001 0.000 0.248 55 D C 0.100 176.342 176.300 -0.097 0.000 1.008 55 D CA -0.196 53.753 54.000 -0.085 0.000 0.914 55 D CB 2.336 43.089 40.800 -0.078 0.000 1.182 55 D HN -0.029 nan 8.370 nan 0.000 0.451 56 L N 1.089 122.221 121.223 -0.152 0.000 2.343 56 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 56 L C -0.257 176.538 176.870 -0.124 0.000 1.056 56 L CA -1.012 53.738 54.840 -0.150 0.000 0.804 56 L CB 1.043 42.955 42.059 -0.245 0.000 1.203 56 L HN 0.072 nan 8.230 nan 0.000 0.440 57 L N 3.453 124.635 121.223 -0.067 0.000 2.262 57 L HA 0.464 4.804 4.340 -0.001 0.000 0.288 57 L C -0.533 176.346 176.870 0.015 0.000 1.035 57 L CA -0.099 54.726 54.840 -0.025 0.000 0.820 57 L CB 1.427 43.488 42.059 0.004 0.000 1.204 57 L HN 0.240 nan 8.230 nan 0.000 0.424 58 V N 5.699 125.608 119.914 -0.008 0.000 2.435 58 V HA 0.479 4.598 4.120 -0.001 0.000 0.290 58 V C 0.201 176.325 176.094 0.050 0.000 1.030 58 V CA -0.764 61.550 62.300 0.023 0.000 0.881 58 V CB 1.573 33.383 31.823 -0.022 0.000 0.983 58 V HN 0.696 nan 8.190 nan 0.000 0.445 59 R N 4.380 124.884 120.500 0.007 0.000 2.196 59 R HA 0.251 4.591 4.340 -0.001 0.000 0.340 59 R C -0.199 176.007 176.300 -0.156 0.000 1.043 59 R CA -0.478 55.452 56.100 -0.283 0.000 0.883 59 R CB 0.220 30.307 30.300 -0.356 0.000 1.078 59 R HN 0.725 nan 8.270 nan 0.000 0.462 60 N N 3.427 122.033 118.700 -0.157 0.000 2.497 60 N HA -0.026 4.714 4.740 -0.001 0.000 0.268 60 N C 0.570 176.082 175.510 0.002 0.000 1.171 60 N CA 0.171 53.225 53.050 0.006 0.000 0.948 60 N CB 1.548 40.071 38.487 0.060 0.000 1.069 60 N HN 0.614 nan 8.380 nan 0.000 0.460 61 R N 1.592 122.116 120.500 0.041 0.000 2.221 61 R HA 0.230 4.569 4.340 -0.001 0.000 0.195 61 R C -0.510 175.481 176.300 -0.515 0.000 0.956 61 R CA 0.647 56.653 56.100 -0.156 0.000 1.064 61 R CB 0.460 30.609 30.300 -0.253 0.000 1.049 61 R HN 0.393 nan 8.270 nan 0.000 0.534 62 F N 0.609 120.606 119.950 0.077 0.000 2.565 62 F HA 0.434 4.960 4.527 -0.001 0.000 0.313 62 F C -0.559 175.275 175.800 0.057 0.000 1.091 62 F CA -1.168 56.865 58.000 0.056 0.000 0.915 62 F CB 2.234 41.259 39.000 0.041 0.000 1.208 62 F HN -0.206 nan 8.300 nan 0.000 0.453 63 V N -0.454 119.615 119.914 0.259 0.000 2.962 63 V HA 1.022 5.141 4.120 -0.001 0.000 0.313 63 V C -0.326 175.899 176.094 0.219 0.000 1.099 63 V CA -0.870 61.562 62.300 0.219 0.000 0.971 63 V CB 1.452 33.453 31.823 0.298 0.000 1.028 63 V HN 0.955 nan 8.190 nan 0.000 0.430 64 G N 1.658 110.583 108.800 0.208 0.000 2.367 64 G HA2 0.585 4.545 3.960 -0.001 0.000 0.314 64 G HA3 0.585 4.545 3.960 -0.001 0.000 0.314 64 G C -0.821 174.231 174.900 0.253 0.000 1.130 64 G CA -0.666 44.541 45.100 0.178 0.000 0.864 64 G HN 1.023 nan 8.290 nan 0.000 0.486 65 V N 3.285 123.300 119.914 0.168 0.000 2.394 65 V HA 0.368 4.488 4.120 -0.001 0.000 0.282 65 V C -0.300 175.878 176.094 0.141 0.000 1.031 65 V CA -0.945 61.444 62.300 0.148 0.000 0.881 65 V CB 1.274 33.077 31.823 -0.033 0.000 0.982 65 V HN 0.685 nan 8.190 nan 0.000 0.451 66 N N 2.549 121.355 118.700 0.176 0.000 2.258 66 N HA 0.442 5.181 4.740 -0.001 0.000 0.299 66 N C 0.914 176.574 175.510 0.250 0.000 1.047 66 N CA -0.089 53.094 53.050 0.222 0.000 0.814 66 N CB 2.377 41.074 38.487 0.348 0.000 1.413 66 N HN 0.644 nan 8.380 nan 0.000 0.478 67 A N 1.557 124.527 122.820 0.249 0.000 1.958 67 A HA -0.169 4.150 4.320 -0.001 0.000 0.221 67 A C 1.879 179.762 177.584 0.497 0.000 1.178 67 A CA 1.855 54.112 52.037 0.366 0.000 0.642 67 A CB -0.324 18.876 19.000 0.334 0.000 0.816 67 A HN 0.588 nan 8.150 nan 0.000 0.453 68 S N -0.235 115.710 115.700 0.409 0.000 2.607 68 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 68 S C 1.098 175.962 174.600 0.439 0.000 0.969 68 S CA 0.537 58.959 58.200 0.370 0.000 0.927 68 S CB -0.423 63.034 63.200 0.428 0.000 0.772 68 S HN 0.544 nan 8.310 nan 0.000 0.533 69 D N 2.159 122.744 120.400 0.308 0.000 2.158 69 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 69 D C 1.752 178.263 176.300 0.351 0.000 0.995 69 D CA 1.118 55.206 54.000 0.147 0.000 0.846 69 D CB -0.236 40.650 40.800 0.143 0.000 0.941 69 D HN 0.632 nan 8.370 nan 0.000 0.456 70 I N -2.168 118.614 120.570 0.354 0.000 3.226 70 I HA -0.001 4.169 4.170 -0.001 0.000 0.277 70 I C 1.421 177.684 176.117 0.243 0.000 1.243 70 I CA 0.467 61.960 61.300 0.321 0.000 1.459 70 I CB -0.061 38.064 38.000 0.208 0.000 1.093 70 I HN -0.250 nan 8.210 nan 0.000 0.453 71 N N 1.204 120.036 118.700 0.221 0.000 2.188 71 N HA -0.205 4.534 4.740 -0.001 0.000 0.184 71 N C 1.730 177.480 175.510 0.400 0.000 1.018 71 N CA 1.491 54.665 53.050 0.206 0.000 0.858 71 N CB -0.487 38.032 38.487 0.054 0.000 0.989 71 N HN 0.509 nan 8.380 nan 0.000 0.426 72 Y N 2.161 122.670 120.300 0.348 0.000 2.163 72 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 72 Y C 2.674 178.750 175.900 0.292 0.000 1.136 72 Y CA 1.714 59.981 58.100 0.280 0.000 1.147 72 Y CB -0.386 38.082 38.460 0.013 0.000 0.987 72 Y HN 0.109 nan 8.280 nan 0.000 0.509 73 S N -0.211 115.672 115.700 0.306 0.000 2.419 73 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 73 S C 2.010 176.670 174.600 0.099 0.000 1.016 73 S CA 0.776 59.053 58.200 0.129 0.000 0.974 73 S CB -0.802 62.413 63.200 0.026 0.000 0.786 73 S HN 0.429 nan 8.310 nan 0.000 0.492 74 A N 0.921 123.824 122.820 0.139 0.000 2.206 74 A HA 0.525 4.845 4.320 -0.001 0.000 0.211 74 A C 1.820 179.465 177.584 0.103 0.000 1.158 74 A CA 0.632 52.732 52.037 0.104 0.000 0.761 74 A CB -1.170 17.891 19.000 0.102 0.000 0.801 74 A HN 1.539 nan 8.150 nan 0.000 0.473 75 G N -0.730 108.148 108.800 0.130 0.000 2.136 75 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 75 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 75 G C 0.889 175.806 174.900 0.028 0.000 0.989 75 G CA 0.568 45.715 45.100 0.078 0.000 0.682 75 G HN 0.558 nan 8.290 nan 0.000 0.522 76 R N -1.334 119.213 120.500 0.077 0.000 2.193 76 R HA 0.136 4.475 4.340 -0.001 0.000 0.213 76 R C 1.889 178.164 176.300 -0.042 0.000 1.055 76 R CA 1.126 57.233 56.100 0.011 0.000 0.995 76 R CB -0.159 30.130 30.300 -0.019 0.000 0.893 76 R HN 0.516 nan 8.270 nan 0.000 0.459 77 Y N 0.003 120.275 120.300 -0.046 0.000 2.395 77 Y HA -0.042 4.507 4.550 -0.001 0.000 0.293 77 Y C 0.474 176.334 175.900 -0.066 0.000 1.123 77 Y CA 0.734 58.828 58.100 -0.011 0.000 1.227 77 Y CB 0.386 38.919 38.460 0.121 0.000 1.012 77 Y HN -0.097 nan 8.280 nan 0.000 0.552 78 D N -1.597 118.806 120.400 0.005 0.000 2.411 78 D HA 0.195 4.834 4.640 -0.001 0.000 0.239 78 D C -2.636 173.620 176.300 -0.072 0.000 1.307 78 D CA -1.823 52.148 54.000 -0.049 0.000 0.930 78 D CB 1.153 41.909 40.800 -0.073 0.000 1.395 78 D HN -0.123 nan 8.370 nan 0.000 0.536 79 P HA -0.049 nan 4.420 nan 0.000 0.236 79 P C 1.139 178.425 177.300 -0.025 0.000 1.172 79 P CA 0.647 63.730 63.100 -0.028 0.000 0.759 79 P CB 0.221 31.910 31.700 -0.019 0.000 0.843 80 S N -2.283 113.394 115.700 -0.037 0.000 2.478 80 S HA 0.035 4.505 4.470 -0.001 0.000 0.222 80 S C 0.789 175.369 174.600 -0.033 0.000 1.008 80 S CA -0.023 58.160 58.200 -0.028 0.000 0.928 80 S CB -0.765 62.418 63.200 -0.028 0.000 0.781 80 S HN -0.114 nan 8.310 nan 0.000 0.518 81 V N 3.815 123.685 119.914 -0.074 0.000 2.455 81 V HA 0.351 4.471 4.120 -0.001 0.000 0.273 81 V C -0.034 176.059 176.094 -0.002 0.000 1.045 81 V CA -0.370 61.870 62.300 -0.100 0.000 0.976 81 V CB 0.738 32.396 31.823 -0.276 0.000 0.993 81 V HN 0.317 nan 8.190 nan 0.000 0.475 82 K N 5.517 125.970 120.400 0.088 0.000 2.118 82 K HA 0.551 4.870 4.320 -0.001 0.000 0.254 82 K C -2.587 174.188 176.600 0.291 0.000 0.961 82 K CA -2.282 54.101 56.287 0.161 0.000 0.876 82 K CB 1.306 33.853 32.500 0.080 0.000 1.077 82 K HN 0.286 nan 8.250 nan 0.000 0.440 83 P HA 0.148 nan 4.420 nan 0.000 0.270 83 P C -2.255 175.062 177.300 0.028 0.000 1.223 83 P CA -0.762 62.341 63.100 0.004 0.000 0.785 83 P CB -0.274 31.318 31.700 -0.180 0.000 0.923 84 P HA 0.457 nan 4.420 nan 0.000 0.282 84 P C -1.262 176.060 177.300 0.037 0.000 1.259 84 P CA -0.258 62.778 63.100 -0.106 0.000 0.826 84 P CB 0.630 32.291 31.700 -0.065 0.000 1.064 85 F N -1.987 117.955 119.950 -0.013 0.000 2.678 85 F HA 0.462 4.988 4.527 -0.001 0.000 0.308 85 F C -0.735 175.085 175.800 0.034 0.000 1.118 85 F CA -1.323 56.682 58.000 0.007 0.000 0.959 85 F CB 0.241 39.237 39.000 -0.007 0.000 1.305 85 F HN 0.010 nan 8.300 nan 0.000 0.443 86 D N 1.683 122.264 120.400 0.301 0.000 2.361 86 D HA 0.513 5.153 4.640 -0.001 0.000 0.239 86 D C -0.490 175.975 176.300 0.275 0.000 1.200 86 D CA 0.396 54.515 54.000 0.198 0.000 0.915 86 D CB 1.526 42.407 40.800 0.135 0.000 1.170 86 D HN 0.809 nan 8.370 nan 0.000 0.444 87 I N -1.764 118.854 120.570 0.081 0.000 3.102 87 I HA 0.565 4.734 4.170 -0.001 0.000 0.310 87 I C -1.010 174.773 176.117 -0.556 0.000 1.246 87 I CA -0.142 61.104 61.300 -0.090 0.000 0.979 87 I CB 2.014 40.058 38.000 0.072 0.000 1.267 87 I HN 0.536 nan 8.210 nan 0.000 0.451 88 G N 3.822 111.907 108.800 -1.193 0.000 3.225 88 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 88 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 88 G C -0.837 173.525 174.900 -0.897 0.000 1.105 88 G CA -0.361 43.610 45.100 -1.881 0.000 0.831 88 G HN 0.495 nan 8.290 nan 0.000 0.578 89 F N 0.968 120.567 119.950 -0.585 0.000 2.714 89 F HA 0.306 4.832 4.527 -0.001 0.000 0.294 89 F C 1.512 177.153 175.800 -0.265 0.000 1.120 89 F CA 0.839 58.607 58.000 -0.387 0.000 1.398 89 F CB 0.469 39.277 39.000 -0.320 0.000 1.120 89 F HN 0.846 nan 8.300 nan 0.000 0.589 90 E N -1.283 118.850 120.200 -0.111 0.000 2.375 90 E HA 0.622 4.971 4.350 -0.001 0.000 0.280 90 E C -0.799 175.590 176.600 -0.352 0.000 0.972 90 E CA -1.052 55.191 56.400 -0.263 0.000 0.782 90 E CB 1.896 31.526 29.700 -0.115 0.000 1.229 90 E HN -0.022 nan 8.360 nan 0.000 0.439 91 G N 1.133 109.472 108.800 -0.768 0.000 2.677 91 G HA2 0.621 4.580 3.960 -0.001 0.000 0.291 91 G HA3 0.621 4.580 3.960 -0.001 0.000 0.291 91 G C -1.827 172.862 174.900 -0.352 0.000 1.435 91 G CA -0.817 44.000 45.100 -0.471 0.000 0.826 91 G HN 0.591 nan 8.290 nan 0.000 0.491 92 I N 0.275 120.860 120.570 0.025 0.000 2.619 92 I HA 0.793 4.962 4.170 -0.001 0.000 0.292 92 I C 0.199 176.449 176.117 0.222 0.000 1.100 92 I CA -0.170 61.228 61.300 0.162 0.000 1.043 92 I CB 2.041 40.163 38.000 0.204 0.000 1.239 92 I HN 1.109 nan 8.210 nan 0.000 0.420 93 G N 5.452 114.386 108.800 0.224 0.000 2.435 93 G HA2 0.297 4.256 3.960 -0.001 0.000 0.296 93 G HA3 0.297 4.256 3.960 -0.001 0.000 0.296 93 G C -1.879 173.124 174.900 0.172 0.000 1.240 93 G CA -0.603 44.608 45.100 0.185 0.000 0.872 93 G HN 0.528 nan 8.290 nan 0.000 0.480 94 E N -0.579 119.708 120.200 0.145 0.000 2.207 94 E HA 0.518 4.867 4.350 -0.001 0.000 0.270 94 E C -0.488 176.179 176.600 0.113 0.000 0.927 94 E CA -0.773 55.707 56.400 0.132 0.000 0.799 94 E CB 2.825 32.602 29.700 0.128 0.000 1.172 94 E HN 0.253 nan 8.360 nan 0.000 0.404 95 V N 3.157 123.137 119.914 0.110 0.000 2.529 95 V HA -0.043 4.076 4.120 -0.001 0.000 0.292 95 V C 1.129 177.277 176.094 0.089 0.000 1.028 95 V CA 0.341 62.693 62.300 0.086 0.000 1.074 95 V CB 0.643 32.523 31.823 0.095 0.000 0.958 95 V HN 0.668 nan 8.190 nan 0.000 0.481 96 V N 1.566 121.534 119.914 0.089 0.000 3.612 96 V HA 0.795 4.914 4.120 -0.001 0.000 0.268 96 V C 0.535 176.662 176.094 0.056 0.000 1.365 96 V CA 0.681 63.037 62.300 0.094 0.000 1.044 96 V CB 0.149 32.066 31.823 0.158 0.000 0.820 96 V HN 0.968 nan 8.190 nan 0.000 0.444 97 A N 1.051 123.894 122.820 0.039 0.000 2.609 97 A HA 0.905 5.225 4.320 -0.001 0.000 0.291 97 A C -1.694 175.893 177.584 0.004 0.000 1.096 97 A CA -0.469 51.575 52.037 0.013 0.000 0.684 97 A CB 1.915 20.908 19.000 -0.010 0.000 1.282 97 A HN 1.030 nan 8.150 nan 0.000 0.412 98 L N -1.674 119.550 121.223 0.001 0.000 2.540 98 L HA 0.890 5.229 4.340 -0.001 0.000 0.256 98 L C 0.323 177.188 176.870 -0.008 0.000 1.001 98 L CA -0.337 54.499 54.840 -0.006 0.000 0.843 98 L CB 0.601 42.668 42.059 0.012 0.000 1.436 98 L HN 1.176 nan 8.230 nan 0.000 0.410 99 G N 0.336 109.127 108.800 -0.015 0.000 2.594 99 G HA2 0.406 4.365 3.960 -0.001 0.000 0.243 99 G HA3 0.406 4.365 3.960 -0.001 0.000 0.243 99 G C 0.812 175.711 174.900 -0.001 0.000 1.229 99 G CA -0.154 44.938 45.100 -0.013 0.000 0.843 99 G HN 1.228 nan 8.290 nan 0.000 0.578 100 L N -1.054 120.168 121.223 -0.002 0.000 2.450 100 L HA 0.142 4.481 4.340 -0.001 0.000 0.224 100 L C 1.356 178.231 176.870 0.008 0.000 1.149 100 L CA 1.570 56.412 54.840 0.004 0.000 0.816 100 L CB 0.061 42.121 42.059 0.001 0.000 0.932 100 L HN 0.294 nan 8.230 nan 0.000 0.449 101 S N 0.033 115.738 115.700 0.008 0.000 2.846 101 S HA 0.523 4.993 4.470 -0.001 0.000 0.249 101 S C 0.743 175.356 174.600 0.021 0.000 1.028 101 S CA -0.126 58.081 58.200 0.013 0.000 1.043 101 S CB 0.501 63.705 63.200 0.008 0.000 0.990 101 S HN 0.542 nan 8.310 nan 0.000 0.564 102 A N 1.835 124.669 122.820 0.024 0.000 2.483 102 A HA 0.498 4.817 4.320 -0.001 0.000 0.238 102 A C 0.757 178.389 177.584 0.079 0.000 1.070 102 A CA -0.057 52.003 52.037 0.039 0.000 0.770 102 A CB 0.029 19.046 19.000 0.029 0.000 1.008 102 A HN 0.360 nan 8.150 nan 0.000 0.497 103 S N 1.241 117.012 115.700 0.117 0.000 2.810 103 S HA 0.106 4.575 4.470 -0.001 0.000 0.329 103 S C 1.426 176.110 174.600 0.141 0.000 1.231 103 S CA 0.168 58.457 58.200 0.149 0.000 1.042 103 S CB -0.015 63.329 63.200 0.240 0.000 0.756 103 S HN 1.705 nan 8.310 nan 0.000 0.504 104 A N 5.937 128.794 122.820 0.063 0.000 2.178 104 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 104 A C 2.118 179.687 177.584 -0.025 0.000 1.157 104 A CA 1.128 53.181 52.037 0.027 0.000 0.689 104 A CB -0.333 18.672 19.000 0.009 0.000 0.787 104 A HN 0.949 nan 8.150 nan 0.000 0.465 105 R N -1.885 118.563 120.500 -0.087 0.000 2.237 105 R HA -0.047 4.292 4.340 -0.001 0.000 0.219 105 R C -0.598 175.403 176.300 -0.498 0.000 1.080 105 R CA 0.631 56.538 56.100 -0.321 0.000 0.995 105 R CB -0.147 29.857 30.300 -0.493 0.000 0.875 105 R HN 0.607 nan 8.270 nan 0.000 0.462 106 Y N -0.345 119.962 120.300 0.012 0.000 2.409 106 Y HA 0.286 4.835 4.550 -0.001 0.000 0.343 106 Y C 0.374 176.283 175.900 0.015 0.000 0.973 106 Y CA -0.893 57.216 58.100 0.016 0.000 1.064 106 Y CB 2.144 40.614 38.460 0.016 0.000 1.207 106 Y HN -0.136 nan 8.280 nan 0.000 0.452 107 T N -1.760 112.891 114.554 0.162 0.000 2.896 107 T HA 0.573 4.923 4.350 -0.001 0.000 0.297 107 T C -0.892 173.870 174.700 0.103 0.000 1.108 107 T CA -1.016 61.146 62.100 0.103 0.000 1.004 107 T CB 0.996 69.898 68.868 0.058 0.000 1.159 107 T HN 0.328 nan 8.240 nan 0.000 0.499 108 V N 2.072 122.033 119.914 0.078 0.000 2.644 108 V HA 0.361 4.480 4.120 -0.001 0.000 0.305 108 V C 1.840 177.978 176.094 0.073 0.000 1.053 108 V CA 1.924 64.267 62.300 0.072 0.000 1.186 108 V CB -0.046 31.810 31.823 0.055 0.000 0.895 108 V HN 1.614 nan 8.190 nan 0.000 0.490 109 G N 3.175 112.025 108.800 0.083 0.000 2.234 109 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.235 109 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.235 109 G C 0.289 175.243 174.900 0.091 0.000 0.997 109 G CA 0.325 45.474 45.100 0.081 0.000 0.623 109 G HN 0.789 nan 8.290 nan 0.000 0.514 110 Q N 1.018 120.881 119.800 0.105 0.000 2.352 110 Q HA 0.629 4.968 4.340 -0.001 0.000 0.260 110 Q C 0.636 176.719 176.000 0.138 0.000 0.976 110 Q CA 0.206 56.079 55.803 0.116 0.000 0.881 110 Q CB 0.788 29.612 28.738 0.144 0.000 1.235 110 Q HN 0.945 nan 8.270 nan 0.000 0.419 111 A N 3.655 126.553 122.820 0.129 0.000 2.454 111 A HA 0.481 4.800 4.320 -0.001 0.000 0.260 111 A C -0.841 176.843 177.584 0.168 0.000 1.106 111 A CA -0.315 51.809 52.037 0.146 0.000 0.780 111 A CB 0.377 19.459 19.000 0.136 0.000 1.044 111 A HN 0.524 nan 8.150 nan 0.000 0.498 112 V N 1.199 121.228 119.914 0.191 0.000 2.971 112 V HA 0.799 4.918 4.120 -0.001 0.000 0.309 112 V C 0.229 176.460 176.094 0.227 0.000 1.130 112 V CA -0.216 62.212 62.300 0.215 0.000 0.964 112 V CB 1.868 33.815 31.823 0.207 0.000 1.029 112 V HN 1.338 nan 8.190 nan 0.000 0.427 113 A N 2.796 125.742 122.820 0.211 0.000 2.384 113 A HA 1.068 5.388 4.320 -0.001 0.000 0.312 113 A C -1.448 176.265 177.584 0.216 0.000 1.113 113 A CA -0.601 51.535 52.037 0.165 0.000 0.779 113 A CB 1.935 20.997 19.000 0.104 0.000 1.307 113 A HN 1.632 nan 8.150 nan 0.000 0.436 114 Y N -1.833 118.506 120.300 0.064 0.000 2.592 114 Y HA 0.675 5.224 4.550 -0.001 0.000 0.334 114 Y C -1.016 174.895 175.900 0.019 0.000 1.136 114 Y CA -1.205 56.910 58.100 0.025 0.000 1.042 114 Y CB 1.588 40.036 38.460 -0.019 0.000 1.325 114 Y HN 0.663 nan 8.280 nan 0.000 0.457 115 M N 3.822 123.450 119.600 0.047 0.000 2.036 115 M HA 0.861 5.340 4.480 -0.001 0.000 0.337 115 M C -1.530 174.793 176.300 0.038 0.000 1.012 115 M CA -0.346 54.937 55.300 -0.028 0.000 0.962 115 M CB 0.542 33.077 32.600 -0.108 0.000 1.423 115 M HN 1.032 nan 8.290 nan 0.000 0.405 116 A N 5.488 128.399 122.820 0.152 0.000 2.594 116 A HA 0.798 5.117 4.320 -0.001 0.000 0.296 116 A C -3.195 174.451 177.584 0.103 0.000 1.061 116 A CA -1.123 50.982 52.037 0.114 0.000 0.689 116 A CB 1.330 20.408 19.000 0.129 0.000 1.280 116 A HN 0.529 nan 8.150 nan 0.000 0.406 117 P HA 0.447 nan 4.420 nan 0.000 0.271 117 P C 0.882 178.168 177.300 -0.023 0.000 1.218 117 P CA 1.730 64.793 63.100 -0.062 0.000 0.780 117 P CB 0.860 32.526 31.700 -0.057 0.000 0.901 118 G N 1.439 110.187 108.800 -0.087 0.000 2.135 118 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.183 118 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.183 118 G C 0.942 175.861 174.900 0.033 0.000 1.004 118 G CA 0.302 45.393 45.100 -0.015 0.000 0.677 118 G HN 0.583 nan 8.290 nan 0.000 0.512 119 S N -0.644 115.051 115.700 -0.009 0.000 2.481 119 S HA 0.218 4.688 4.470 -0.001 0.000 0.231 119 S C 0.950 175.688 174.600 0.230 0.000 0.996 119 S CA 0.422 58.708 58.200 0.143 0.000 0.942 119 S CB -0.177 63.057 63.200 0.056 0.000 0.768 119 S HN 0.378 nan 8.310 nan 0.000 0.520 120 F N 3.325 123.288 119.950 0.022 0.000 2.626 120 F HA 0.756 5.282 4.527 -0.001 0.000 0.353 120 F C 0.702 176.509 175.800 0.012 0.000 1.230 120 F CA -1.554 56.446 58.000 -0.000 0.000 1.298 120 F CB -0.925 38.061 39.000 -0.022 0.000 1.670 120 F HN 0.339 nan 8.300 nan 0.000 0.633 121 A N 0.857 123.795 122.820 0.197 0.000 2.608 121 A HA 0.486 4.805 4.320 -0.001 0.000 0.292 121 A C 0.797 178.413 177.584 0.053 0.000 1.066 121 A CA -0.666 51.443 52.037 0.119 0.000 0.676 121 A CB 0.948 20.019 19.000 0.119 0.000 1.277 121 A HN 0.360 nan 8.150 nan 0.000 0.413 122 E N -0.518 119.693 120.200 0.019 0.000 2.110 122 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 122 E C -0.719 175.633 176.600 -0.412 0.000 0.988 122 E CA 1.571 57.862 56.400 -0.181 0.000 0.804 122 E CB -0.040 29.585 29.700 -0.125 0.000 0.745 122 E HN 0.585 nan 8.360 nan 0.000 0.458 123 Y N -0.742 119.553 120.300 -0.010 0.000 2.442 123 Y HA 0.337 4.886 4.550 -0.001 0.000 0.344 123 Y C -0.391 175.501 175.900 -0.013 0.000 0.976 123 Y CA -0.882 57.206 58.100 -0.020 0.000 1.040 123 Y CB 2.474 40.911 38.460 -0.039 0.000 1.228 123 Y HN -0.327 nan 8.280 nan 0.000 0.451 124 T N 2.589 117.197 114.554 0.090 0.000 2.881 124 T HA 0.440 4.789 4.350 -0.001 0.000 0.290 124 T C -0.862 173.769 174.700 -0.116 0.000 1.000 124 T CA -0.702 61.388 62.100 -0.015 0.000 0.978 124 T CB 1.439 70.287 68.868 -0.034 0.000 0.997 124 T HN 0.289 nan 8.240 nan 0.000 0.443 125 V N 3.863 123.715 119.914 -0.104 0.000 2.461 125 V HA 0.489 4.608 4.120 -0.001 0.000 0.275 125 V C -0.155 175.811 176.094 -0.213 0.000 1.047 125 V CA -0.329 61.890 62.300 -0.136 0.000 0.955 125 V CB 1.197 32.973 31.823 -0.079 0.000 0.988 125 V HN 0.706 nan 8.190 nan 0.000 0.471 126 V N 6.851 126.605 119.914 -0.267 0.000 2.686 126 V HA 0.388 4.507 4.120 -0.001 0.000 0.306 126 V C -2.579 173.385 176.094 -0.216 0.000 1.065 126 V CA -2.150 59.965 62.300 -0.310 0.000 0.894 126 V CB 2.272 33.770 31.823 -0.541 0.000 1.004 126 V HN 0.687 nan 8.190 nan 0.000 0.424 127 P HA 0.124 nan 4.420 nan 0.000 0.264 127 P C 0.646 177.855 177.300 -0.153 0.000 1.193 127 P CA 0.177 63.204 63.100 -0.121 0.000 0.763 127 P CB 0.894 32.547 31.700 -0.079 0.000 0.810 128 A N 3.621 126.347 122.820 -0.158 0.000 1.940 128 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 128 A C 2.088 179.623 177.584 -0.081 0.000 1.176 128 A CA 2.213 54.105 52.037 -0.243 0.000 0.631 128 A CB -1.545 17.383 19.000 -0.119 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.446 129 S N 0.182 115.877 115.700 -0.008 0.000 2.474 129 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 129 S C 1.474 176.093 174.600 0.032 0.000 0.997 129 S CA 1.188 59.414 58.200 0.044 0.000 0.949 129 S CB -0.632 62.582 63.200 0.024 0.000 0.766 129 S HN 0.937 nan 8.310 nan 0.000 0.517 130 I N -0.527 120.035 120.570 -0.013 0.000 3.968 130 I HA 0.572 4.741 4.170 -0.001 0.000 0.328 130 I C 0.831 176.958 176.117 0.016 0.000 1.290 130 I CA -1.016 60.274 61.300 -0.017 0.000 1.163 130 I CB -0.531 37.432 38.000 -0.062 0.000 1.024 130 I HN 0.244 nan 8.210 nan 0.000 0.413 131 A N 0.713 123.539 122.820 0.010 0.000 2.346 131 A HA 0.675 4.995 4.320 -0.001 0.000 0.252 131 A C 0.247 177.943 177.584 0.187 0.000 1.089 131 A CA 0.015 52.086 52.037 0.057 0.000 0.797 131 A CB -0.104 18.801 19.000 -0.157 0.000 1.047 131 A HN 0.357 nan 8.150 nan 0.000 0.494 132 T N 3.068 117.750 114.554 0.213 0.000 2.815 132 T HA 0.524 4.874 4.350 -0.001 0.000 0.289 132 T C -2.768 172.054 174.700 0.203 0.000 1.000 132 T CA -0.809 61.413 62.100 0.202 0.000 0.958 132 T CB 1.305 70.270 68.868 0.161 0.000 0.944 132 T HN 0.411 nan 8.240 nan 0.000 0.442 133 P HA 0.301 nan 4.420 nan 0.000 0.271 133 P C -0.723 176.586 177.300 0.014 0.000 1.216 133 P CA -0.434 62.738 63.100 0.119 0.000 0.776 133 P CB 0.581 32.289 31.700 0.013 0.000 0.881 134 V N 0.844 120.756 119.914 -0.005 0.000 3.040 134 V HA 0.485 4.604 4.120 -0.001 0.000 0.312 134 V C -1.994 174.021 176.094 -0.133 0.000 1.115 134 V CA -2.254 59.958 62.300 -0.145 0.000 0.998 134 V CB 1.336 33.087 31.823 -0.120 0.000 1.042 134 V HN 0.235 nan 8.190 nan 0.000 0.433 135 P HA -0.018 nan 4.420 nan 0.000 0.215 135 P C 0.459 177.794 177.300 0.059 0.000 1.153 135 P CA 1.955 64.997 63.100 -0.098 0.000 0.853 135 P CB 0.071 31.693 31.700 -0.131 0.000 0.788 136 S N -4.013 111.797 115.700 0.183 0.000 2.636 136 S HA 0.322 4.791 4.470 -0.001 0.000 0.268 136 S C -1.019 173.779 174.600 0.330 0.000 1.159 136 S CA -0.964 57.377 58.200 0.236 0.000 0.815 136 S CB 0.925 64.257 63.200 0.220 0.000 1.130 136 S HN -0.251 nan 8.310 nan 0.000 0.471 137 V N 1.833 121.898 119.914 0.253 0.000 2.338 137 V HA 0.422 4.542 4.120 -0.001 0.000 0.255 137 V C -0.162 176.086 176.094 0.256 0.000 1.082 137 V CA 0.075 62.542 62.300 0.279 0.000 0.951 137 V CB -0.631 31.334 31.823 0.236 0.000 1.102 137 V HN 0.701 nan 8.190 nan 0.000 0.489 138 K N 6.088 126.578 120.400 0.151 0.000 2.422 138 K HA 0.466 4.785 4.320 -0.001 0.000 0.251 138 K C -1.985 174.409 176.600 -0.343 0.000 0.933 138 K CA -1.825 54.360 56.287 -0.169 0.000 0.798 138 K CB 2.711 34.920 32.500 -0.486 0.000 1.238 138 K HN 0.086 nan 8.250 nan 0.000 0.428 139 P HA -0.135 nan 4.420 nan 0.000 0.220 139 P C 0.313 177.420 177.300 -0.321 0.000 1.148 139 P CA 1.230 63.941 63.100 -0.648 0.000 0.803 139 P CB 0.413 31.573 31.700 -0.901 0.000 0.782 140 E N -0.839 119.145 120.200 -0.360 0.000 2.110 140 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 140 E C 1.858 178.396 176.600 -0.103 0.000 0.988 140 E CA 1.228 57.486 56.400 -0.236 0.000 0.804 140 E CB -0.973 28.544 29.700 -0.304 0.000 0.745 140 E HN 0.346 nan 8.360 nan 0.000 0.458 141 Y N -0.045 120.240 120.300 -0.026 0.000 2.293 141 Y HA -0.053 4.497 4.550 -0.001 0.000 0.291 141 Y C 2.125 178.014 175.900 -0.019 0.000 1.137 141 Y CA 0.436 58.526 58.100 -0.016 0.000 1.202 141 Y CB -0.786 37.674 38.460 -0.000 0.000 0.990 141 Y HN 0.071 nan 8.280 nan 0.000 0.537 142 L N 0.130 121.419 121.223 0.110 0.000 2.083 142 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 142 L C 2.478 179.383 176.870 0.058 0.000 1.083 142 L CA 2.104 56.983 54.840 0.065 0.000 0.752 142 L CB -0.709 41.376 42.059 0.043 0.000 0.899 142 L HN 0.404 nan 8.230 nan 0.000 0.433 143 T N -2.393 112.207 114.554 0.078 0.000 2.897 143 T HA -0.210 4.139 4.350 -0.001 0.000 0.271 143 T C 1.739 176.478 174.700 0.065 0.000 1.084 143 T CA 1.610 63.801 62.100 0.152 0.000 1.123 143 T CB -0.683 68.359 68.868 0.289 0.000 0.865 143 T HN 0.457 nan 8.240 nan 0.000 0.496 144 L N -0.237 120.961 121.223 -0.041 0.000 2.270 144 L HA 0.221 4.560 4.340 -0.001 0.000 0.210 144 L C 2.603 179.366 176.870 -0.179 0.000 1.104 144 L CA 0.442 55.142 54.840 -0.234 0.000 0.804 144 L CB -0.519 41.426 42.059 -0.190 0.000 0.937 144 L HN 0.245 nan 8.230 nan 0.000 0.450 145 L N -1.032 120.162 121.223 -0.049 0.000 2.056 145 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 145 L C 2.109 179.030 176.870 0.085 0.000 1.078 145 L CA 0.917 55.776 54.840 0.032 0.000 0.749 145 L CB -0.342 41.751 42.059 0.057 0.000 0.901 145 L HN 0.069 nan 8.230 nan 0.000 0.433 146 V N -2.832 117.109 119.914 0.044 0.000 2.948 146 V HA 0.016 4.136 4.120 -0.001 0.000 0.234 146 V C 2.222 178.350 176.094 0.056 0.000 1.205 146 V CA 0.899 63.233 62.300 0.058 0.000 1.234 146 V CB 0.777 32.625 31.823 0.042 0.000 1.020 146 V HN 0.164 nan 8.190 nan 0.000 0.491 147 S N 1.186 116.930 115.700 0.074 0.000 2.355 147 S HA -0.093 4.377 4.470 -0.001 0.000 0.222 147 S C 2.000 176.609 174.600 0.015 0.000 1.031 147 S CA 1.677 59.967 58.200 0.150 0.000 0.993 147 S CB -0.632 62.749 63.200 0.301 0.000 0.859 147 S HN 0.657 nan 8.310 nan 0.000 0.453 148 G N 1.805 110.387 108.800 -0.363 0.000 2.414 148 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 148 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 148 G C 1.681 176.365 174.900 -0.360 0.000 1.188 148 G CA 1.679 46.273 45.100 -0.844 0.000 0.783 148 G HN 0.614 nan 8.290 nan 0.000 0.537 149 T N -1.167 113.228 114.554 -0.264 0.000 2.788 149 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 149 T C 2.297 177.009 174.700 0.019 0.000 1.044 149 T CA 2.120 64.112 62.100 -0.180 0.000 1.139 149 T CB -0.893 67.832 68.868 -0.238 0.000 0.867 149 T HN 0.170 nan 8.240 nan 0.000 0.454 150 T N 2.200 116.802 114.554 0.079 0.000 2.684 150 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 150 T C 2.473 177.194 174.700 0.035 0.000 1.036 150 T CA 1.502 63.704 62.100 0.169 0.000 1.148 150 T CB -0.864 68.143 68.868 0.231 0.000 0.863 150 T HN 0.621 nan 8.240 nan 0.000 0.436 151 A N 0.140 123.014 122.820 0.090 0.000 1.898 151 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 151 A C 2.100 179.651 177.584 -0.055 0.000 1.181 151 A CA 1.522 53.577 52.037 0.031 0.000 0.620 151 A CB -1.015 17.980 19.000 -0.009 0.000 0.819 151 A HN 0.629 nan 8.150 nan 0.000 0.442 152 Y N 0.299 120.498 120.300 -0.169 0.000 2.114 152 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 152 Y C 2.061 177.866 175.900 -0.160 0.000 1.143 152 Y CA 2.036 60.033 58.100 -0.172 0.000 1.135 152 Y CB -0.170 38.170 38.460 -0.200 0.000 0.980 152 Y HN 0.253 nan 8.280 nan 0.000 0.499 153 I N -0.235 120.399 120.570 0.106 0.000 2.286 153 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 153 I C 2.659 178.592 176.117 -0.307 0.000 1.104 153 I CA 1.441 62.755 61.300 0.024 0.000 1.397 153 I CB -0.588 37.523 38.000 0.186 0.000 1.072 153 I HN 0.338 nan 8.210 nan 0.000 0.417 154 S N 1.329 116.602 115.700 -0.711 0.000 2.368 154 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 154 S C 2.009 176.364 174.600 -0.408 0.000 1.029 154 S CA 0.932 58.503 58.200 -1.049 0.000 0.988 154 S CB -0.849 61.411 63.200 -1.567 0.000 0.838 154 S HN 0.388 nan 8.310 nan 0.000 0.462 155 L N 1.115 122.179 121.223 -0.265 0.000 2.109 155 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 155 L C 2.938 179.703 176.870 -0.174 0.000 1.086 155 L CA 1.413 56.151 54.840 -0.169 0.000 0.760 155 L CB -0.413 41.546 42.059 -0.166 0.000 0.910 155 L HN 0.367 nan 8.230 nan 0.000 0.437 156 K N 0.016 120.278 120.400 -0.229 0.000 2.025 156 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 156 K C 1.955 178.499 176.600 -0.093 0.000 1.049 156 K CA 1.199 57.368 56.287 -0.196 0.000 0.933 156 K CB 0.187 32.520 32.500 -0.280 0.000 0.714 156 K HN 0.169 nan 8.250 nan 0.000 0.438 157 E N 0.269 120.421 120.200 -0.079 0.000 2.216 157 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 157 E C 1.788 178.404 176.600 0.027 0.000 0.988 157 E CA 0.863 57.270 56.400 0.011 0.000 0.834 157 E CB 0.273 30.005 29.700 0.052 0.000 0.772 157 E HN 0.386 nan 8.360 nan 0.000 0.479 158 L N -1.525 119.683 121.223 -0.025 0.000 2.948 158 L HA 0.306 4.645 4.340 -0.001 0.000 0.259 158 L C 2.017 178.886 176.870 -0.002 0.000 1.136 158 L CA 0.403 55.251 54.840 0.013 0.000 0.959 158 L CB 0.329 42.406 42.059 0.030 0.000 1.370 158 L HN 0.028 nan 8.230 nan 0.000 0.552 159 G N -0.028 108.753 108.800 -0.032 0.000 2.430 159 G HA2 0.101 4.061 3.960 -0.001 0.000 0.216 159 G HA3 0.101 4.061 3.960 -0.001 0.000 0.216 159 G C 1.292 176.183 174.900 -0.015 0.000 1.146 159 G CA 0.655 45.741 45.100 -0.023 0.000 0.793 159 G HN 0.427 nan 8.290 nan 0.000 0.537 160 G N 0.116 108.906 108.800 -0.017 0.000 2.323 160 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.292 160 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.292 160 G C 0.308 175.198 174.900 -0.017 0.000 1.040 160 G CA 0.318 45.411 45.100 -0.011 0.000 0.942 160 G HN 0.536 nan 8.290 nan 0.000 0.506 161 L N 0.292 121.497 121.223 -0.031 0.000 2.426 161 L HA 0.557 4.897 4.340 -0.001 0.000 0.271 161 L C 0.975 177.831 176.870 -0.024 0.000 1.169 161 L CA 0.521 55.343 54.840 -0.031 0.000 0.836 161 L CB 0.973 43.003 42.059 -0.048 0.000 1.112 161 L HN 0.622 nan 8.230 nan 0.000 0.465 162 S N 0.051 115.742 115.700 -0.016 0.000 2.611 162 S HA 0.260 4.729 4.470 -0.001 0.000 0.268 162 S C -0.996 173.602 174.600 -0.004 0.000 1.156 162 S CA -1.142 57.052 58.200 -0.010 0.000 0.817 162 S CB 1.575 64.771 63.200 -0.006 0.000 1.122 162 S HN 0.645 nan 8.310 nan 0.000 0.466 163 E N -0.104 120.096 120.200 -0.000 0.000 2.414 163 E HA 0.402 4.751 4.350 -0.001 0.000 0.263 163 E C 1.362 177.971 176.600 0.015 0.000 1.000 163 E CA 0.969 57.373 56.400 0.007 0.000 0.914 163 E CB -0.227 29.476 29.700 0.006 0.000 0.948 163 E HN 1.593 nan 8.360 nan 0.000 0.444 164 G N 3.799 112.617 108.800 0.030 0.000 2.184 164 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 164 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 164 G C 0.021 174.942 174.900 0.035 0.000 0.975 164 G CA 0.343 45.466 45.100 0.038 0.000 0.642 164 G HN 0.502 nan 8.290 nan 0.000 0.536 165 K N 0.893 121.308 120.400 0.026 0.000 2.448 165 K HA 0.216 4.535 4.320 -0.001 0.000 0.278 165 K C 0.526 177.150 176.600 0.040 0.000 1.009 165 K CA 0.301 56.600 56.287 0.020 0.000 0.995 165 K CB 0.637 33.140 32.500 0.006 0.000 0.917 165 K HN 0.363 nan 8.250 nan 0.000 0.481 166 K N 1.647 122.063 120.400 0.026 0.000 2.276 166 K HA 0.257 4.576 4.320 -0.001 0.000 0.285 166 K C -0.525 176.064 176.600 -0.019 0.000 1.062 166 K CA -0.448 55.854 56.287 0.025 0.000 0.918 166 K CB 1.099 33.586 32.500 -0.023 0.000 1.055 166 K HN 0.174 nan 8.250 nan 0.000 0.477 167 V N 4.632 124.531 119.914 -0.024 0.000 2.444 167 V HA 0.281 4.400 4.120 -0.001 0.000 0.294 167 V C -0.977 175.076 176.094 -0.068 0.000 1.022 167 V CA -1.016 61.259 62.300 -0.041 0.000 0.850 167 V CB 1.403 33.203 31.823 -0.038 0.000 0.992 167 V HN 0.533 nan 8.190 nan 0.000 0.426 168 L N 7.000 128.189 121.223 -0.057 0.000 2.272 168 L HA 0.709 5.048 4.340 -0.001 0.000 0.289 168 L C -0.519 176.357 176.870 0.011 0.000 1.032 168 L CA 0.146 54.951 54.840 -0.057 0.000 0.810 168 L CB 1.527 43.541 42.059 -0.075 0.000 1.205 168 L HN 0.449 nan 8.230 nan 0.000 0.422 169 V N 4.029 123.950 119.914 0.012 0.000 2.417 169 V HA 0.565 4.685 4.120 -0.001 0.000 0.291 169 V C 0.336 176.483 176.094 0.087 0.000 1.024 169 V CA -0.330 62.016 62.300 0.076 0.000 0.861 169 V CB 1.661 33.487 31.823 0.004 0.000 0.985 169 V HN 0.896 nan 8.190 nan 0.000 0.436 170 T N 1.476 116.109 114.554 0.132 0.000 2.928 170 T HA 0.651 5.000 4.350 -0.001 0.000 0.284 170 T C 0.625 175.395 174.700 0.116 0.000 1.008 170 T CA 0.075 62.230 62.100 0.092 0.000 1.057 170 T CB 1.611 70.510 68.868 0.052 0.000 1.018 170 T HN 2.113 nan 8.240 nan 0.000 0.493 171 A N 0.407 123.284 122.820 0.095 0.000 2.640 171 A HA -0.057 4.262 4.320 -0.001 0.000 0.300 171 A C 1.645 179.289 177.584 0.101 0.000 1.499 171 A CA 0.866 52.960 52.037 0.095 0.000 0.759 171 A CB -2.102 16.940 19.000 0.069 0.000 1.048 171 A HN 1.917 nan 8.150 nan 0.000 0.450 172 A N -0.839 122.038 122.820 0.095 0.000 2.067 172 A HA 0.353 4.672 4.320 -0.001 0.000 0.219 172 A C 2.046 179.684 177.584 0.089 0.000 1.158 172 A CA 1.788 53.865 52.037 0.068 0.000 0.661 172 A CB -0.339 18.684 19.000 0.039 0.000 0.801 172 A HN 2.190 nan 8.150 nan 0.000 0.452 173 A N -0.711 122.183 122.820 0.122 0.000 2.345 173 A HA 0.533 4.853 4.320 -0.001 0.000 0.225 173 A C 1.211 178.835 177.584 0.067 0.000 1.243 173 A CA 0.556 52.715 52.037 0.203 0.000 0.875 173 A CB -0.537 18.565 19.000 0.169 0.000 0.929 173 A HN 0.591 nan 8.150 nan 0.000 0.502 174 G N -1.626 107.204 108.800 0.051 0.000 2.532 174 G HA2 0.428 4.387 3.960 -0.001 0.000 0.291 174 G HA3 0.428 4.387 3.960 -0.001 0.000 0.291 174 G C 1.092 176.010 174.900 0.030 0.000 1.349 174 G CA 0.078 45.188 45.100 0.017 0.000 1.038 174 G HN 0.349 nan 8.290 nan 0.000 0.518 175 G N -1.279 107.555 108.800 0.056 0.000 2.514 175 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 175 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 175 G C 1.694 176.714 174.900 0.200 0.000 1.198 175 G CA 2.046 47.211 45.100 0.108 0.000 0.780 175 G HN 0.713 nan 8.290 nan 0.000 0.565 176 T N -0.016 114.678 114.554 0.233 0.000 2.937 176 T HA 0.145 4.494 4.350 -0.001 0.000 0.260 176 T C 2.473 177.301 174.700 0.214 0.000 1.051 176 T CA 1.567 63.863 62.100 0.327 0.000 1.141 176 T CB -0.700 68.371 68.868 0.338 0.000 0.879 176 T HN 0.306 nan 8.240 nan 0.000 0.459 177 G N 1.638 110.530 108.800 0.152 0.000 2.513 177 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.219 177 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.219 177 G C 1.468 176.333 174.900 -0.058 0.000 1.160 177 G CA 1.435 46.570 45.100 0.058 0.000 0.767 177 G HN 0.755 nan 8.290 nan 0.000 0.571 178 Q N -0.971 118.773 119.800 -0.092 0.000 2.181 178 Q HA -0.085 4.255 4.340 -0.001 0.000 0.205 178 Q C 2.180 177.975 176.000 -0.340 0.000 0.980 178 Q CA 1.574 57.237 55.803 -0.233 0.000 0.862 178 Q CB -0.471 28.109 28.738 -0.263 0.000 0.905 178 Q HN 0.466 nan 8.270 nan 0.000 0.429 179 F N 1.102 121.007 119.950 -0.076 0.000 2.219 179 F HA 0.238 4.764 4.527 -0.001 0.000 0.294 179 F C 2.643 178.314 175.800 -0.216 0.000 1.086 179 F CA 0.525 58.458 58.000 -0.112 0.000 1.330 179 F CB -0.760 38.198 39.000 -0.070 0.000 1.047 179 F HN 0.172 nan 8.300 nan 0.000 0.495 180 A N 0.409 123.107 122.820 -0.202 0.000 1.892 180 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 180 A C 2.298 179.703 177.584 -0.298 0.000 1.188 180 A CA 1.855 53.586 52.037 -0.510 0.000 0.631 180 A CB -0.696 17.567 19.000 -1.228 0.000 0.822 180 A HN 0.201 nan 8.150 nan 0.000 0.447 181 M N -0.724 118.741 119.600 -0.226 0.000 2.065 181 M HA -0.222 4.257 4.480 -0.001 0.000 0.259 181 M C 2.344 178.553 176.300 -0.152 0.000 1.069 181 M CA 1.935 57.129 55.300 -0.177 0.000 1.110 181 M CB -1.538 30.954 32.600 -0.179 0.000 1.328 181 M HN 0.561 nan 8.290 nan 0.000 0.405 182 Q N -0.259 119.461 119.800 -0.133 0.000 2.079 182 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 182 Q C 2.207 178.166 176.000 -0.069 0.000 0.974 182 Q CA 1.005 56.750 55.803 -0.097 0.000 0.840 182 Q CB -0.100 28.599 28.738 -0.065 0.000 0.898 182 Q HN 0.483 nan 8.270 nan 0.000 0.430 183 L N 0.003 121.188 121.223 -0.062 0.000 2.093 183 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 183 L C 2.366 179.176 176.870 -0.101 0.000 1.085 183 L CA 0.742 55.536 54.840 -0.078 0.000 0.755 183 L CB -0.256 41.748 42.059 -0.092 0.000 0.904 183 L HN 0.123 nan 8.230 nan 0.000 0.435 184 S N -0.464 115.166 115.700 -0.116 0.000 2.383 184 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 184 S C 1.955 176.508 174.600 -0.079 0.000 1.026 184 S CA 0.932 59.071 58.200 -0.102 0.000 0.981 184 S CB -0.080 63.053 63.200 -0.112 0.000 0.818 184 S HN 0.257 nan 8.310 nan 0.000 0.472 185 K N 1.718 122.067 120.400 -0.085 0.000 2.147 185 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 185 K C 1.827 178.396 176.600 -0.053 0.000 1.049 185 K CA 1.022 57.266 56.287 -0.072 0.000 0.936 185 K CB -0.288 32.160 32.500 -0.086 0.000 0.722 185 K HN 0.359 nan 8.250 nan 0.000 0.446 186 K N 0.252 120.621 120.400 -0.052 0.000 2.211 186 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 186 K C 1.685 178.266 176.600 -0.032 0.000 1.050 186 K CA 1.010 57.276 56.287 -0.036 0.000 0.945 186 K CB 0.009 32.491 32.500 -0.031 0.000 0.732 186 K HN 0.051 nan 8.250 nan 0.000 0.451 187 A N 0.975 123.769 122.820 -0.043 0.000 2.238 187 A HA 0.018 4.337 4.320 -0.001 0.000 0.208 187 A C 0.193 177.762 177.584 -0.024 0.000 1.177 187 A CA 0.253 52.267 52.037 -0.037 0.000 0.804 187 A CB -0.069 18.900 19.000 -0.050 0.000 0.823 187 A HN 0.217 nan 8.150 nan 0.000 0.482 188 K N -1.861 118.526 120.400 -0.022 0.000 3.192 188 K HA -0.150 4.169 4.320 -0.001 0.000 0.278 188 K C -0.212 176.389 176.600 0.002 0.000 1.164 188 K CA 0.737 57.018 56.287 -0.010 0.000 0.816 188 K CB -3.136 29.363 32.500 -0.003 0.000 1.256 188 K HN 0.600 nan 8.250 nan 0.000 0.497 189 C N -0.036 119.260 119.300 -0.006 0.000 2.580 189 C HA 0.228 4.688 4.460 -0.001 0.000 0.371 189 C C 1.115 176.129 174.990 0.040 0.000 1.308 189 C CA -0.611 58.417 59.018 0.016 0.000 2.428 189 C CB 0.177 27.911 27.740 -0.009 0.000 2.529 189 C HN 0.502 nan 8.230 nan 0.000 0.657 190 H N 0.108 119.166 119.070 -0.019 0.000 2.652 190 H HA 0.545 5.100 4.556 -0.001 0.000 0.298 190 H C -0.786 174.518 175.328 -0.040 0.000 1.076 190 H CA -0.047 55.997 56.048 -0.008 0.000 1.360 190 H CB 0.421 30.203 29.762 0.034 0.000 1.421 190 H HN 0.428 nan 8.280 nan 0.000 0.464 191 V N 7.495 127.247 119.914 -0.270 0.000 2.459 191 V HA 0.292 4.411 4.120 -0.001 0.000 0.295 191 V C -0.006 175.958 176.094 -0.216 0.000 1.029 191 V CA -0.733 61.456 62.300 -0.185 0.000 0.874 191 V CB 1.420 33.153 31.823 -0.150 0.000 0.985 191 V HN 0.689 nan 8.190 nan 0.000 0.438 192 I N 3.395 123.880 120.570 -0.142 0.000 2.406 192 I HA 0.727 4.897 4.170 -0.001 0.000 0.290 192 I C 0.574 176.650 176.117 -0.069 0.000 0.999 192 I CA -0.127 61.106 61.300 -0.112 0.000 1.124 192 I CB 1.961 39.854 38.000 -0.179 0.000 1.289 192 I HN 0.733 nan 8.210 nan 0.000 0.441 193 G N 2.960 111.738 108.800 -0.036 0.000 2.530 193 G HA2 0.614 4.573 3.960 -0.001 0.000 0.316 193 G HA3 0.614 4.573 3.960 -0.001 0.000 0.316 193 G C -0.588 174.336 174.900 0.040 0.000 1.298 193 G CA -0.492 44.604 45.100 -0.006 0.000 0.948 193 G HN 0.536 nan 8.290 nan 0.000 0.486 194 T N -1.462 113.136 114.554 0.073 0.000 2.867 194 T HA 0.698 5.047 4.350 -0.001 0.000 0.282 194 T C 0.269 175.082 174.700 0.187 0.000 1.000 194 T CA -0.475 61.712 62.100 0.145 0.000 1.042 194 T CB 1.001 69.954 68.868 0.142 0.000 0.973 194 T HN 1.592 nan 8.240 nan 0.000 0.465 195 C N 0.925 120.370 119.300 0.241 0.000 3.306 195 C HA 0.799 5.258 4.460 -0.001 0.000 0.335 195 C C 1.006 175.919 174.990 -0.129 0.000 1.382 195 C CA -0.191 58.910 59.018 0.138 0.000 1.254 195 C CB 0.943 28.718 27.740 0.058 0.000 1.555 195 C HN 1.094 nan 8.230 nan 0.000 0.463 196 S N 0.109 115.657 115.700 -0.254 0.000 2.557 196 S HA 0.499 4.969 4.470 -0.001 0.000 0.223 196 S C 0.268 174.683 174.600 -0.309 0.000 0.969 196 S CA 0.568 58.434 58.200 -0.557 0.000 0.927 196 S CB -0.693 62.254 63.200 -0.423 0.000 0.806 196 S HN 2.201 nan 8.310 nan 0.000 0.489 197 S N -0.364 115.227 115.700 -0.183 0.000 2.596 197 S HA 0.501 4.970 4.470 -0.001 0.000 0.270 197 S C -0.596 173.960 174.600 -0.073 0.000 1.155 197 S CA -0.644 57.484 58.200 -0.120 0.000 0.827 197 S CB 1.010 64.152 63.200 -0.096 0.000 1.130 197 S HN -0.068 nan 8.310 nan 0.000 0.467 198 D N 0.928 121.295 120.400 -0.054 0.000 2.178 198 D HA 0.012 4.651 4.640 -0.001 0.000 0.202 198 D C 1.412 177.705 176.300 -0.012 0.000 0.974 198 D CA 1.269 55.252 54.000 -0.029 0.000 0.841 198 D CB -0.135 40.651 40.800 -0.025 0.000 0.953 198 D HN 0.668 nan 8.370 nan 0.000 0.478 199 E N 0.769 120.958 120.200 -0.018 0.000 2.110 199 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 199 E C 1.933 178.546 176.600 0.021 0.000 0.988 199 E CA 0.856 57.253 56.400 -0.005 0.000 0.804 199 E CB -0.006 29.679 29.700 -0.025 0.000 0.745 199 E HN 0.227 nan 8.360 nan 0.000 0.458 200 K N -0.024 120.378 120.400 0.004 0.000 2.103 200 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 200 K C 2.273 178.936 176.600 0.105 0.000 1.052 200 K CA 1.101 57.417 56.287 0.049 0.000 0.945 200 K CB -0.037 32.462 32.500 -0.001 0.000 0.722 200 K HN -0.036 nan 8.250 nan 0.000 0.443 201 S N 1.025 116.752 115.700 0.045 0.000 2.383 201 S HA -0.168 4.301 4.470 -0.001 0.000 0.229 201 S C 2.084 176.706 174.600 0.036 0.000 1.030 201 S CA 1.300 59.520 58.200 0.034 0.000 1.002 201 S CB -0.196 63.009 63.200 0.009 0.000 0.829 201 S HN 0.429 nan 8.310 nan 0.000 0.467 202 A N 0.926 123.774 122.820 0.047 0.000 1.902 202 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 202 A C 1.882 179.505 177.584 0.065 0.000 1.181 202 A CA 1.406 53.468 52.037 0.041 0.000 0.623 202 A CB -0.851 18.173 19.000 0.040 0.000 0.818 202 A HN 0.509 nan 8.150 nan 0.000 0.443 203 F N 0.848 120.769 119.950 -0.048 0.000 2.095 203 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 203 F C 1.883 177.644 175.800 -0.065 0.000 1.104 203 F CA 1.776 59.741 58.000 -0.058 0.000 1.232 203 F CB -0.385 38.578 39.000 -0.062 0.000 0.987 203 F HN 0.151 nan 8.300 nan 0.000 0.475 204 L N 0.049 121.210 121.223 -0.103 0.000 2.012 204 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 204 L C 2.653 179.399 176.870 -0.207 0.000 1.073 204 L CA 1.373 56.086 54.840 -0.212 0.000 0.748 204 L CB -0.867 41.153 42.059 -0.065 0.000 0.891 204 L HN 0.017 nan 8.230 nan 0.000 0.431 205 K N 0.332 120.660 120.400 -0.120 0.000 2.074 205 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 205 K C 2.357 178.875 176.600 -0.138 0.000 1.048 205 K CA 1.897 58.120 56.287 -0.106 0.000 0.926 205 K CB -0.589 31.876 32.500 -0.059 0.000 0.713 205 K HN 0.446 nan 8.250 nan 0.000 0.444 206 S N 0.379 115.981 115.700 -0.163 0.000 2.474 206 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 206 S C 1.810 176.262 174.600 -0.245 0.000 0.997 206 S CA 0.655 58.752 58.200 -0.172 0.000 0.949 206 S CB -0.247 62.871 63.200 -0.137 0.000 0.766 206 S HN 0.258 nan 8.310 nan 0.000 0.517 207 L N 0.554 121.568 121.223 -0.348 0.000 2.592 207 L HA 0.363 4.703 4.340 -0.001 0.000 0.227 207 L C 1.712 178.448 176.870 -0.223 0.000 1.127 207 L CA 0.357 54.995 54.840 -0.336 0.000 0.884 207 L CB -0.314 41.455 42.059 -0.483 0.000 1.065 207 L HN 0.604 nan 8.230 nan 0.000 0.457 208 G N -0.350 108.341 108.800 -0.183 0.000 2.144 208 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 208 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 208 G C 0.258 175.070 174.900 -0.147 0.000 0.988 208 G CA -0.100 44.916 45.100 -0.140 0.000 0.659 208 G HN 0.297 nan 8.290 nan 0.000 0.522 209 C N 1.437 120.640 119.300 -0.162 0.000 2.633 209 C HA 0.359 4.819 4.460 -0.001 0.000 0.415 209 C C 1.843 176.741 174.990 -0.153 0.000 1.393 209 C CA 0.491 59.415 59.018 -0.158 0.000 1.700 209 C CB -0.440 27.218 27.740 -0.137 0.000 2.541 209 C HN 0.526 nan 8.230 nan 0.000 0.603 210 D N 2.284 122.549 120.400 -0.225 0.000 2.183 210 D HA -0.043 4.596 4.640 -0.001 0.000 0.203 210 D C 0.813 177.037 176.300 -0.127 0.000 0.969 210 D CA 1.049 54.892 54.000 -0.262 0.000 0.842 210 D CB 0.185 40.570 40.800 -0.692 0.000 0.957 210 D HN 0.522 nan 8.370 nan 0.000 0.484 211 R N 0.638 121.085 120.500 -0.089 0.000 2.855 211 R HA 0.257 4.596 4.340 -0.001 0.000 0.261 211 R C -2.943 173.365 176.300 0.014 0.000 1.826 211 R CA -1.820 54.299 56.100 0.031 0.000 1.435 211 R CB 0.987 31.400 30.300 0.189 0.000 1.383 211 R HN -0.194 nan 8.270 nan 0.000 0.583 212 P HA 0.201 nan 4.420 nan 0.000 0.271 212 P C -0.577 176.746 177.300 0.039 0.000 1.216 212 P CA 0.054 63.161 63.100 0.010 0.000 0.776 212 P CB 0.747 32.446 31.700 -0.001 0.000 0.881 213 I N 2.293 122.896 120.570 0.055 0.000 2.439 213 I HA 0.271 4.440 4.170 -0.001 0.000 0.285 213 I C 0.162 176.323 176.117 0.073 0.000 1.021 213 I CA -0.835 60.510 61.300 0.074 0.000 1.091 213 I CB 1.661 39.722 38.000 0.102 0.000 1.242 213 I HN 0.202 nan 8.210 nan 0.000 0.439 214 N N 5.979 124.695 118.700 0.028 0.000 2.439 214 N HA 0.031 4.771 4.740 -0.001 0.000 0.243 214 N C 0.564 176.055 175.510 -0.033 0.000 1.088 214 N CA -0.200 52.820 53.050 -0.049 0.000 0.940 214 N CB 0.439 38.881 38.487 -0.076 0.000 1.180 214 N HN 0.553 nan 8.380 nan 0.000 0.505 215 Y N 2.768 123.077 120.300 0.015 0.000 2.497 215 Y HA 0.126 4.675 4.550 -0.001 0.000 0.292 215 Y C 1.328 177.237 175.900 0.014 0.000 1.137 215 Y CA 0.473 58.583 58.100 0.017 0.000 1.285 215 Y CB 0.032 38.502 38.460 0.017 0.000 0.991 215 Y HN 0.178 nan 8.280 nan 0.000 0.556 216 K N 0.742 120.964 120.400 -0.297 0.000 2.148 216 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 216 K C 1.859 178.436 176.600 -0.037 0.000 1.050 216 K CA 1.729 57.932 56.287 -0.140 0.000 0.942 216 K CB -0.798 31.568 32.500 -0.223 0.000 0.724 216 K HN 0.670 nan 8.250 nan 0.000 0.446 217 T N -2.926 111.605 114.554 -0.038 0.000 2.971 217 T HA 0.196 4.545 4.350 -0.001 0.000 0.252 217 T C 0.400 175.112 174.700 0.020 0.000 1.022 217 T CA -0.315 61.780 62.100 -0.008 0.000 0.980 217 T CB 0.530 69.386 68.868 -0.020 0.000 1.044 217 T HN -0.017 nan 8.240 nan 0.000 0.501 218 E N 2.336 122.560 120.200 0.040 0.000 2.373 218 E HA 0.339 4.688 4.350 -0.001 0.000 0.251 218 E C -3.002 173.654 176.600 0.094 0.000 0.923 218 E CA -2.306 54.129 56.400 0.058 0.000 0.798 218 E CB 2.237 31.971 29.700 0.055 0.000 1.303 218 E HN 0.202 nan 8.360 nan 0.000 0.412 219 P HA -0.078 nan 4.420 nan 0.000 0.262 219 P C 0.826 178.178 177.300 0.087 0.000 1.182 219 P CA 0.074 63.232 63.100 0.097 0.000 0.761 219 P CB 0.902 32.642 31.700 0.068 0.000 0.795 220 V N 3.624 123.590 119.914 0.087 0.000 2.427 220 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 220 V C 2.424 178.552 176.094 0.058 0.000 1.051 220 V CA 2.577 64.921 62.300 0.073 0.000 1.048 220 V CB -1.464 30.385 31.823 0.043 0.000 0.666 220 V HN 0.788 nan 8.190 nan 0.000 0.456 221 G N -0.473 108.353 108.800 0.042 0.000 2.408 221 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 221 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 221 G C 1.690 176.618 174.900 0.046 0.000 1.150 221 G CA 1.412 46.532 45.100 0.034 0.000 0.776 221 G HN 0.461 nan 8.290 nan 0.000 0.542 222 T N 0.876 115.459 114.554 0.048 0.000 2.737 222 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 222 T C 2.589 177.325 174.700 0.060 0.000 1.038 222 T CA 1.131 63.258 62.100 0.046 0.000 1.144 222 T CB -0.249 68.643 68.868 0.040 0.000 0.866 222 T HN 0.048 nan 8.240 nan 0.000 0.434 223 V N 1.746 121.707 119.914 0.079 0.000 2.332 223 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 223 V C 2.480 178.676 176.094 0.170 0.000 1.055 223 V CA 1.590 63.957 62.300 0.111 0.000 1.038 223 V CB -0.714 31.189 31.823 0.134 0.000 0.651 223 V HN 0.434 nan 8.190 nan 0.000 0.450 224 L N -0.517 120.808 121.223 0.170 0.000 2.027 224 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 224 L C 2.813 179.782 176.870 0.164 0.000 1.074 224 L CA 1.567 56.545 54.840 0.229 0.000 0.745 224 L CB -0.723 41.405 42.059 0.116 0.000 0.898 224 L HN 0.190 nan 8.230 nan 0.000 0.433 225 K N -0.437 120.015 120.400 0.087 0.000 2.063 225 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 225 K C 2.440 179.057 176.600 0.029 0.000 1.048 225 K CA 1.683 58.000 56.287 0.050 0.000 0.928 225 K CB -1.103 31.416 32.500 0.031 0.000 0.713 225 K HN 0.669 nan 8.250 nan 0.000 0.442 226 Q N 0.589 120.402 119.800 0.022 0.000 2.096 226 Q HA -0.004 4.335 4.340 -0.001 0.000 0.197 226 Q C 1.981 177.935 176.000 -0.077 0.000 0.964 226 Q CA 1.742 57.535 55.803 -0.017 0.000 0.838 226 Q CB -0.360 28.373 28.738 -0.010 0.000 0.906 226 Q HN 0.790 nan 8.270 nan 0.000 0.444 227 E N -1.856 118.271 120.200 -0.122 0.000 2.415 227 E HA 0.132 4.482 4.350 -0.001 0.000 0.197 227 E C -0.530 175.623 176.600 -0.745 0.000 1.007 227 E CA 0.045 56.199 56.400 -0.411 0.000 0.890 227 E CB 0.590 30.006 29.700 -0.473 0.000 0.891 227 E HN 0.751 nan 8.360 nan 0.000 0.496 228 Y N -0.006 120.286 120.300 -0.014 0.000 2.501 228 Y HA 0.195 4.745 4.550 -0.001 0.000 0.331 228 Y C -1.896 173.991 175.900 -0.022 0.000 0.950 228 Y CA -1.658 56.426 58.100 -0.026 0.000 1.120 228 Y CB 0.912 39.363 38.460 -0.014 0.000 1.154 228 Y HN 0.038 nan 8.280 nan 0.000 0.630 229 P HA -0.165 nan 4.420 nan 0.000 0.219 229 P C 0.598 177.916 177.300 0.029 0.000 1.146 229 P CA 1.450 64.564 63.100 0.023 0.000 0.808 229 P CB 0.549 32.243 31.700 -0.010 0.000 0.779 230 E N -0.519 119.701 120.200 0.032 0.000 2.489 230 E HA 0.310 4.659 4.350 -0.001 0.000 0.193 230 E C 1.050 177.672 176.600 0.036 0.000 1.057 230 E CA 0.449 56.864 56.400 0.026 0.000 0.866 230 E CB -0.380 29.329 29.700 0.015 0.000 0.916 230 E HN 0.274 nan 8.360 nan 0.000 0.500 231 G N -0.200 108.638 108.800 0.064 0.000 2.757 231 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.638 231 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.638 231 G C -0.301 174.619 174.900 0.033 0.000 1.344 231 G CA -0.570 44.557 45.100 0.045 0.000 0.855 231 G HN 0.560 nan 8.290 nan 0.000 0.537 232 V N -2.589 117.316 119.914 -0.015 0.000 2.667 232 V HA 0.797 4.917 4.120 -0.001 0.000 0.308 232 V C 0.699 176.775 176.094 -0.031 0.000 1.048 232 V CA 0.232 62.503 62.300 -0.048 0.000 0.928 232 V CB 2.026 33.785 31.823 -0.106 0.000 1.004 232 V HN 0.717 nan 8.190 nan 0.000 0.444 233 D N 1.745 122.131 120.400 -0.024 0.000 2.240 233 D HA 0.147 4.786 4.640 -0.001 0.000 0.206 233 D C 0.296 176.588 176.300 -0.012 0.000 0.963 233 D CA 1.268 55.260 54.000 -0.013 0.000 0.863 233 D CB 1.069 41.865 40.800 -0.006 0.000 0.973 233 D HN 0.455 nan 8.370 nan 0.000 0.501 234 V N 1.209 121.114 119.914 -0.015 0.000 2.733 234 V HA 0.284 4.404 4.120 -0.001 0.000 0.306 234 V C -0.454 175.642 176.094 0.002 0.000 1.084 234 V CA -0.850 61.450 62.300 -0.001 0.000 0.905 234 V CB 2.939 34.766 31.823 0.006 0.000 1.010 234 V HN -0.269 nan 8.190 nan 0.000 0.424 235 V N 4.130 124.054 119.914 0.016 0.000 2.409 235 V HA 0.377 4.497 4.120 -0.001 0.000 0.291 235 V C -1.056 175.094 176.094 0.092 0.000 1.020 235 V CA -0.727 61.592 62.300 0.031 0.000 0.848 235 V CB 1.717 33.533 31.823 -0.012 0.000 0.990 235 V HN 0.820 nan 8.190 nan 0.000 0.430 236 Y N 3.826 124.118 120.300 -0.014 0.000 2.676 236 Y HA 0.414 4.963 4.550 -0.001 0.000 0.338 236 Y C 0.438 176.357 175.900 0.033 0.000 1.057 236 Y CA -0.089 58.013 58.100 0.002 0.000 1.314 236 Y CB 0.489 38.940 38.460 -0.016 0.000 1.164 236 Y HN 0.607 nan 8.280 nan 0.000 0.509 237 E N 3.180 123.348 120.200 -0.053 0.000 2.081 237 E HA 0.160 4.509 4.350 -0.001 0.000 0.276 237 E C -0.149 176.454 176.600 0.006 0.000 0.950 237 E CA -0.015 56.405 56.400 0.032 0.000 0.776 237 E CB 1.257 31.028 29.700 0.117 0.000 1.094 237 E HN 0.720 nan 8.360 nan 0.000 0.402 238 S N 1.715 117.431 115.700 0.027 0.000 2.701 238 S HA 0.119 4.588 4.470 -0.001 0.000 0.242 238 S C 1.019 175.632 174.600 0.022 0.000 1.025 238 S CA -0.249 57.963 58.200 0.020 0.000 1.016 238 S CB 0.496 63.706 63.200 0.017 0.000 0.977 238 S HN 0.205 nan 8.310 nan 0.000 0.546 239 V N 1.181 121.121 119.914 0.042 0.000 2.922 239 V HA 0.494 4.613 4.120 -0.001 0.000 0.242 239 V C 1.582 177.705 176.094 0.047 0.000 1.094 239 V CA 0.881 63.182 62.300 0.002 0.000 1.106 239 V CB -0.534 31.273 31.823 -0.027 0.000 0.799 239 V HN 0.885 nan 8.190 nan 0.000 0.474 240 G N -0.514 108.360 108.800 0.124 0.000 2.725 240 G HA2 0.322 4.281 3.960 -0.001 0.000 0.220 240 G HA3 0.322 4.281 3.960 -0.001 0.000 0.220 240 G C 0.557 175.505 174.900 0.081 0.000 1.357 240 G CA -0.447 44.724 45.100 0.118 0.000 0.866 240 G HN 1.636 nan 8.290 nan 0.000 0.548 241 G N -0.956 107.858 108.800 0.023 0.000 2.574 241 G HA2 0.150 4.109 3.960 -0.001 0.000 0.286 241 G HA3 0.150 4.109 3.960 -0.001 0.000 0.286 241 G C 1.797 176.746 174.900 0.082 0.000 1.212 241 G CA 2.535 47.650 45.100 0.025 0.000 0.979 241 G HN 2.563 nan 8.290 nan 0.000 0.557 242 A N -1.633 121.212 122.820 0.041 0.000 2.019 242 A HA 0.125 4.444 4.320 -0.001 0.000 0.219 242 A C 2.443 180.046 177.584 0.032 0.000 1.164 242 A CA 3.173 55.231 52.037 0.035 0.000 0.644 242 A CB -0.351 18.653 19.000 0.006 0.000 0.805 242 A HN 1.374 nan 8.150 nan 0.000 0.449 243 M N -1.580 118.033 119.600 0.021 0.000 2.132 243 M HA 0.007 4.487 4.480 -0.001 0.000 0.263 243 M C 1.757 178.090 176.300 0.055 0.000 1.065 243 M CA 1.580 56.880 55.300 0.000 0.000 1.122 243 M CB -0.647 31.930 32.600 -0.040 0.000 1.365 243 M HN 0.453 nan 8.290 nan 0.000 0.411 244 F N 0.756 120.689 119.950 -0.029 0.000 2.102 244 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 244 F C 1.727 177.516 175.800 -0.017 0.000 1.105 244 F CA 2.090 60.081 58.000 -0.016 0.000 1.239 244 F CB -0.517 38.475 39.000 -0.014 0.000 0.991 244 F HN 0.191 nan 8.300 nan 0.000 0.474 245 D N 0.872 121.351 120.400 0.131 0.000 2.104 245 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 245 D C 2.216 178.470 176.300 -0.075 0.000 0.994 245 D CA 2.094 56.109 54.000 0.024 0.000 0.830 245 D CB -0.762 40.086 40.800 0.080 0.000 0.959 245 D HN 0.478 nan 8.370 nan 0.000 0.452 246 L N -0.709 120.484 121.223 -0.051 0.000 2.156 246 L HA 0.167 4.506 4.340 -0.001 0.000 0.208 246 L C 2.215 179.028 176.870 -0.094 0.000 1.095 246 L CA 1.680 56.486 54.840 -0.056 0.000 0.770 246 L CB -0.893 41.149 42.059 -0.029 0.000 0.914 246 L HN -0.093 nan 8.230 nan 0.000 0.439 247 A N 0.435 123.172 122.820 -0.139 0.000 1.908 247 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 247 A C 2.310 179.765 177.584 -0.215 0.000 1.181 247 A CA 2.212 54.148 52.037 -0.167 0.000 0.627 247 A CB -1.209 17.679 19.000 -0.186 0.000 0.818 247 A HN 0.303 nan 8.150 nan 0.000 0.445 248 V N 0.770 120.486 119.914 -0.329 0.000 2.255 248 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 248 V C 2.144 178.151 176.094 -0.144 0.000 1.051 248 V CA 2.374 64.505 62.300 -0.281 0.000 1.018 248 V CB -0.863 30.747 31.823 -0.355 0.000 0.641 248 V HN 0.508 nan 8.190 nan 0.000 0.445 249 D N 0.334 120.667 120.400 -0.111 0.000 2.218 249 D HA -0.092 4.548 4.640 -0.001 0.000 0.204 249 D C 2.005 178.278 176.300 -0.045 0.000 0.976 249 D CA 1.514 55.477 54.000 -0.060 0.000 0.853 249 D CB -0.193 40.582 40.800 -0.041 0.000 0.939 249 D HN 0.489 nan 8.370 nan 0.000 0.481 250 A N 0.131 122.918 122.820 -0.054 0.000 2.208 250 A HA 0.091 4.410 4.320 -0.001 0.000 0.209 250 A C 1.127 178.690 177.584 -0.034 0.000 1.161 250 A CA -0.119 51.898 52.037 -0.033 0.000 0.782 250 A CB -0.259 18.720 19.000 -0.036 0.000 0.816 250 A HN 0.148 nan 8.150 nan 0.000 0.477 251 L N 0.807 121.999 121.223 -0.051 0.000 2.490 251 L HA 0.256 4.596 4.340 -0.001 0.000 0.274 251 L C 1.055 177.912 176.870 -0.023 0.000 1.201 251 L CA -0.450 54.363 54.840 -0.044 0.000 0.869 251 L CB 0.565 42.591 42.059 -0.055 0.000 1.123 251 L HN 0.353 nan 8.230 nan 0.000 0.484 252 A N 2.939 125.751 122.820 -0.014 0.000 2.310 252 A HA 0.274 4.593 4.320 -0.001 0.000 0.260 252 A C 0.390 177.970 177.584 -0.007 0.000 1.112 252 A CA -0.401 51.633 52.037 -0.005 0.000 0.804 252 A CB 0.021 19.021 19.000 -0.001 0.000 1.081 252 A HN 0.698 nan 8.150 nan 0.000 0.499 253 T N 1.606 116.158 114.554 -0.003 0.000 2.871 253 T HA 0.223 4.573 4.350 -0.001 0.000 0.296 253 T C 0.434 175.133 174.700 -0.001 0.000 0.998 253 T CA 1.044 63.143 62.100 -0.002 0.000 1.162 253 T CB -0.135 68.733 68.868 -0.000 0.000 0.947 253 T HN 0.660 nan 8.240 nan 0.000 0.536 254 K N -0.172 120.228 120.400 -0.000 0.000 3.341 254 K HA -0.140 4.179 4.320 -0.001 0.000 0.305 254 K C 0.852 177.453 176.600 0.001 0.000 1.270 254 K CA 0.500 56.788 56.287 0.003 0.000 0.897 254 K CB -1.849 30.654 32.500 0.005 0.000 1.264 254 K HN 0.853 nan 8.250 nan 0.000 0.468 255 G N 1.189 109.986 108.800 -0.004 0.000 2.594 255 G HA2 0.298 4.257 3.960 -0.001 0.000 0.243 255 G HA3 0.298 4.257 3.960 -0.001 0.000 0.243 255 G C -0.411 174.486 174.900 -0.005 0.000 1.229 255 G CA -0.233 44.862 45.100 -0.009 0.000 0.843 255 G HN 0.184 nan 8.290 nan 0.000 0.578 256 R N 0.798 121.297 120.500 -0.003 0.000 2.502 256 R HA 0.447 4.786 4.340 -0.001 0.000 0.300 256 R C -1.402 174.901 176.300 0.005 0.000 0.984 256 R CA -0.733 55.372 56.100 0.009 0.000 0.882 256 R CB 1.112 31.424 30.300 0.021 0.000 1.180 256 R HN 0.441 nan 8.270 nan 0.000 0.444 257 L N 6.395 127.621 121.223 0.005 0.000 2.262 257 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 257 L C -0.959 175.946 176.870 0.059 0.000 1.035 257 L CA -0.706 54.136 54.840 0.003 0.000 0.820 257 L CB 0.698 42.716 42.059 -0.068 0.000 1.204 257 L HN 0.734 nan 8.230 nan 0.000 0.424 258 I N 5.757 126.358 120.570 0.051 0.000 2.325 258 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 258 I C -0.099 176.050 176.117 0.054 0.000 1.019 258 I CA -0.579 60.752 61.300 0.053 0.000 1.302 258 I CB 1.517 39.516 38.000 -0.002 0.000 1.401 258 I HN 0.281 nan 8.210 nan 0.000 0.485 259 V N 7.798 127.796 119.914 0.140 0.000 2.338 259 V HA 0.105 4.225 4.120 -0.001 0.000 0.255 259 V C 1.191 177.372 176.094 0.145 0.000 1.082 259 V CA -0.055 62.355 62.300 0.183 0.000 0.951 259 V CB 0.546 32.524 31.823 0.259 0.000 1.102 259 V HN 0.637 nan 8.190 nan 0.000 0.489 260 I N 2.810 123.390 120.570 0.017 0.000 2.703 260 I HA 0.296 4.465 4.170 -0.001 0.000 0.259 260 I C 1.215 177.366 176.117 0.056 0.000 1.151 260 I CA 1.149 62.433 61.300 -0.027 0.000 1.470 260 I CB -0.373 37.360 38.000 -0.445 0.000 1.112 260 I HN 0.707 nan 8.210 nan 0.000 0.437 261 G N 0.476 109.314 108.800 0.064 0.000 2.428 261 G HA2 0.452 4.411 3.960 -0.001 0.000 0.304 261 G HA3 0.452 4.411 3.960 -0.001 0.000 0.304 261 G C -1.695 173.248 174.900 0.071 0.000 1.303 261 G CA -0.476 44.623 45.100 -0.002 0.000 0.825 261 G HN 0.039 nan 8.290 nan 0.000 0.484 262 F N -0.940 119.028 119.950 0.031 0.000 2.883 262 F HA 0.440 4.966 4.527 -0.001 0.000 0.383 262 F C 0.702 176.146 175.800 -0.592 0.000 1.342 262 F CA -0.829 57.079 58.000 -0.154 0.000 1.150 262 F CB -0.056 38.916 39.000 -0.046 0.000 2.189 262 F HN 0.454 nan 8.300 nan 0.000 0.593 263 I N 1.063 121.231 120.570 -0.670 0.000 2.423 263 I HA -0.251 3.918 4.170 -0.001 0.000 0.254 263 I C 2.338 178.233 176.117 -0.370 0.000 1.151 263 I CA 1.970 62.695 61.300 -0.957 0.000 1.421 263 I CB 0.247 37.992 38.000 -0.425 0.000 1.079 263 I HN 0.664 nan 8.210 nan 0.000 0.431 264 S N -0.184 115.426 115.700 -0.151 0.000 2.469 264 S HA -0.071 4.398 4.470 -0.001 0.000 0.238 264 S C 1.842 176.470 174.600 0.046 0.000 0.998 264 S CA 0.907 59.099 58.200 -0.012 0.000 0.957 264 S CB -0.645 62.554 63.200 -0.002 0.000 0.764 264 S HN 0.547 nan 8.310 nan 0.000 0.514 265 G N -0.902 107.941 108.800 0.072 0.000 2.887 265 G HA2 0.165 4.124 3.960 -0.001 0.000 0.211 265 G HA3 0.165 4.124 3.960 -0.001 0.000 0.211 265 G C 0.904 176.004 174.900 0.333 0.000 1.152 265 G CA -0.090 45.133 45.100 0.205 0.000 0.769 265 G HN 0.492 nan 8.290 nan 0.000 0.541 266 Y N 1.121 121.558 120.300 0.228 0.000 2.373 266 Y HA 0.005 4.554 4.550 -0.001 0.000 0.293 266 Y C 2.752 178.709 175.900 0.096 0.000 1.129 266 Y CA 0.346 58.556 58.100 0.184 0.000 1.226 266 Y CB -0.390 38.209 38.460 0.232 0.000 1.000 266 Y HN 0.307 nan 8.280 nan 0.000 0.549 267 Q N -0.151 119.771 119.800 0.202 0.000 2.432 267 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 267 Q C 0.959 177.008 176.000 0.082 0.000 0.945 267 Q CA 0.679 56.517 55.803 0.059 0.000 0.924 267 Q CB -0.074 28.652 28.738 -0.019 0.000 1.016 267 Q HN 0.418 nan 8.270 nan 0.000 0.503 268 T N -2.092 112.532 114.554 0.116 0.000 2.828 268 T HA 0.115 4.464 4.350 -0.001 0.000 0.290 268 T C -1.961 172.790 174.700 0.084 0.000 1.019 268 T CA -1.627 60.527 62.100 0.090 0.000 1.031 268 T CB 0.810 69.732 68.868 0.091 0.000 1.001 268 T HN -0.195 nan 8.240 nan 0.000 0.531 269 P HA -0.078 nan 4.420 nan 0.000 0.216 269 P C 1.759 179.094 177.300 0.058 0.000 1.150 269 P CA 1.526 64.657 63.100 0.052 0.000 0.837 269 P CB -0.225 31.497 31.700 0.037 0.000 0.786 270 T N -5.725 108.866 114.554 0.061 0.000 3.014 270 T HA 0.244 4.594 4.350 -0.001 0.000 0.263 270 T C 1.709 176.469 174.700 0.100 0.000 1.078 270 T CA 0.920 63.056 62.100 0.061 0.000 1.135 270 T CB -0.782 68.110 68.868 0.040 0.000 0.895 270 T HN 0.233 nan 8.240 nan 0.000 0.480 271 G N 1.177 110.067 108.800 0.149 0.000 2.195 271 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.246 271 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.246 271 G C -0.055 175.068 174.900 0.371 0.000 0.984 271 G CA 0.142 45.397 45.100 0.258 0.000 0.633 271 G HN 0.644 nan 8.290 nan 0.000 0.525 272 L N 0.886 122.224 121.223 0.192 0.000 2.379 272 L HA 0.714 5.053 4.340 -0.001 0.000 0.269 272 L C 0.640 177.522 176.870 0.020 0.000 1.084 272 L CA -0.602 54.273 54.840 0.059 0.000 0.802 272 L CB 1.826 43.836 42.059 -0.082 0.000 1.175 272 L HN 0.126 nan 8.230 nan 0.000 0.448 273 S N 1.601 117.236 115.700 -0.108 0.000 2.433 273 S HA 0.495 4.964 4.470 -0.001 0.000 0.310 273 S C -2.356 172.161 174.600 -0.138 0.000 1.097 273 S CA -1.367 56.789 58.200 -0.074 0.000 1.103 273 S CB 0.977 64.153 63.200 -0.041 0.000 0.992 273 S HN 0.285 nan 8.310 nan 0.000 0.469 274 P HA 0.170 nan 4.420 nan 0.000 0.267 274 P C -0.919 176.339 177.300 -0.070 0.000 1.205 274 P CA -0.330 62.725 63.100 -0.075 0.000 0.765 274 P CB 0.476 32.156 31.700 -0.034 0.000 0.828 275 V N 0.369 120.232 119.914 -0.085 0.000 2.769 275 V HA 0.558 4.677 4.120 -0.001 0.000 0.312 275 V C -0.203 175.901 176.094 0.016 0.000 1.061 275 V CA -1.138 61.148 62.300 -0.022 0.000 0.931 275 V CB 2.203 33.969 31.823 -0.095 0.000 1.010 275 V HN 0.469 nan 8.190 nan 0.000 0.433 276 K N 2.654 123.091 120.400 0.062 0.000 2.244 276 K HA 0.748 5.067 4.320 -0.001 0.000 0.263 276 K C 0.115 176.761 176.600 0.076 0.000 1.103 276 K CA 0.176 56.492 56.287 0.049 0.000 0.966 276 K CB 1.224 33.747 32.500 0.037 0.000 1.429 276 K HN 0.969 nan 8.250 nan 0.000 0.434 277 A N 2.394 125.254 122.820 0.066 0.000 2.610 277 A HA 0.277 4.596 4.320 -0.001 0.000 0.291 277 A C 1.459 179.073 177.584 0.049 0.000 1.116 277 A CA -0.232 51.859 52.037 0.090 0.000 0.963 277 A CB 0.302 19.378 19.000 0.127 0.000 1.220 277 A HN 0.781 nan 8.150 nan 0.000 0.530 278 G N 0.294 109.111 108.800 0.029 0.000 2.509 278 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 278 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 278 G C 1.171 176.083 174.900 0.020 0.000 1.124 278 G CA 1.799 46.911 45.100 0.019 0.000 0.776 278 G HN 0.749 nan 8.290 nan 0.000 0.547 279 T N -1.845 112.723 114.554 0.025 0.000 3.174 279 T HA 0.296 4.645 4.350 -0.001 0.000 0.269 279 T C 1.790 176.505 174.700 0.025 0.000 1.017 279 T CA -0.231 61.881 62.100 0.021 0.000 0.899 279 T CB 0.383 69.261 68.868 0.015 0.000 1.077 279 T HN 0.001 nan 8.240 nan 0.000 0.552 280 L N 2.328 123.575 121.223 0.039 0.000 2.012 280 L HA 0.151 4.490 4.340 -0.001 0.000 0.210 280 L C -0.928 175.963 176.870 0.034 0.000 1.073 280 L CA 1.883 56.751 54.840 0.048 0.000 0.748 280 L CB -1.101 41.013 42.059 0.092 0.000 0.891 280 L HN 0.117 nan 8.230 nan 0.000 0.431 281 P HA -0.194 nan 4.420 nan 0.000 0.216 281 P C 1.541 178.851 177.300 0.017 0.000 1.153 281 P CA 2.156 65.271 63.100 0.024 0.000 0.858 281 P CB -0.228 31.485 31.700 0.021 0.000 0.789 282 A N -0.118 122.710 122.820 0.014 0.000 1.873 282 A HA -0.214 4.105 4.320 -0.001 0.000 0.215 282 A C 2.122 179.710 177.584 0.006 0.000 1.186 282 A CA 1.792 53.835 52.037 0.009 0.000 0.616 282 A CB -1.073 17.932 19.000 0.008 0.000 0.823 282 A HN 0.126 nan 8.150 nan 0.000 0.442 283 K N -0.335 120.068 120.400 0.005 0.000 2.063 283 K HA -0.075 4.245 4.320 -0.001 0.000 0.208 283 K C 1.869 178.466 176.600 -0.004 0.000 1.048 283 K CA 1.461 57.746 56.287 -0.003 0.000 0.928 283 K CB -0.401 32.093 32.500 -0.009 0.000 0.713 283 K HN 0.471 nan 8.250 nan 0.000 0.442 284 L N 0.872 122.096 121.223 0.001 0.000 2.056 284 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 284 L C 2.495 179.368 176.870 0.005 0.000 1.078 284 L CA 0.761 55.602 54.840 0.003 0.000 0.749 284 L CB -0.412 41.655 42.059 0.014 0.000 0.901 284 L HN 0.227 nan 8.230 nan 0.000 0.433 285 L N 0.215 121.443 121.223 0.008 0.000 2.012 285 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 285 L C 2.607 179.480 176.870 0.004 0.000 1.073 285 L CA 1.662 56.506 54.840 0.007 0.000 0.748 285 L CB -0.179 41.885 42.059 0.008 0.000 0.891 285 L HN 0.201 nan 8.230 nan 0.000 0.431 286 K N -0.340 120.062 120.400 0.002 0.000 2.280 286 K HA -0.146 4.173 4.320 -0.001 0.000 0.202 286 K C 1.486 178.086 176.600 -0.001 0.000 1.047 286 K CA 1.136 57.423 56.287 0.001 0.000 0.942 286 K CB 0.066 32.566 32.500 -0.000 0.000 0.739 286 K HN 0.371 nan 8.250 nan 0.000 0.457 287 K N -0.045 120.353 120.400 -0.002 0.000 2.358 287 K HA 0.151 4.471 4.320 -0.001 0.000 0.200 287 K C -0.159 176.441 176.600 -0.001 0.000 1.030 287 K CA 0.022 56.307 56.287 -0.003 0.000 1.097 287 K CB 0.916 33.411 32.500 -0.009 0.000 0.862 287 K HN -0.119 nan 8.250 nan 0.000 0.534 288 S N 0.898 116.599 115.700 0.002 0.000 3.549 288 S HA -0.222 4.247 4.470 -0.001 0.000 0.366 288 S C 0.008 174.611 174.600 0.006 0.000 1.012 288 S CA 0.609 58.812 58.200 0.006 0.000 1.141 288 S CB -1.289 61.914 63.200 0.006 0.000 0.910 288 S HN 0.569 nan 8.310 nan 0.000 0.471 289 A N 0.381 123.203 122.820 0.004 0.000 2.288 289 A HA 0.905 5.224 4.320 -0.001 0.000 0.328 289 A C 0.272 177.862 177.584 0.010 0.000 1.123 289 A CA -0.079 51.958 52.037 0.001 0.000 0.861 289 A CB 1.770 20.763 19.000 -0.012 0.000 1.272 289 A HN 0.665 nan 8.150 nan 0.000 0.490 290 S N -1.142 114.566 115.700 0.013 0.000 2.569 290 S HA 0.634 5.104 4.470 -0.001 0.000 0.280 290 S C -1.523 173.100 174.600 0.039 0.000 1.111 290 S CA -0.431 57.788 58.200 0.032 0.000 0.887 290 S CB 1.525 64.750 63.200 0.041 0.000 1.095 290 S HN 0.928 nan 8.310 nan 0.000 0.476 291 V N 3.702 123.658 119.914 0.070 0.000 2.409 291 V HA 0.577 4.696 4.120 -0.001 0.000 0.291 291 V C -0.640 175.529 176.094 0.125 0.000 1.020 291 V CA -0.510 61.858 62.300 0.113 0.000 0.848 291 V CB 1.319 33.248 31.823 0.177 0.000 0.990 291 V HN 0.853 nan 8.190 nan 0.000 0.430 292 Q N 3.591 123.473 119.800 0.136 0.000 2.327 292 Q HA 0.648 4.987 4.340 -0.001 0.000 0.270 292 Q C -0.051 176.062 176.000 0.188 0.000 1.022 292 Q CA -0.101 55.791 55.803 0.148 0.000 0.773 292 Q CB 1.779 30.596 28.738 0.132 0.000 1.251 292 Q HN 0.871 nan 8.270 nan 0.000 0.457 293 G N 2.700 111.622 108.800 0.203 0.000 2.467 293 G HA2 0.443 4.402 3.960 -0.001 0.000 0.257 293 G HA3 0.443 4.402 3.960 -0.001 0.000 0.257 293 G C -1.462 173.642 174.900 0.339 0.000 1.227 293 G CA -0.252 44.993 45.100 0.241 0.000 0.835 293 G HN 0.571 nan 8.290 nan 0.000 0.556 294 F N 2.049 122.108 119.950 0.182 0.000 2.557 294 F HA 0.633 5.159 4.527 -0.001 0.000 0.316 294 F C -1.852 174.114 175.800 0.276 0.000 1.141 294 F CA -1.603 56.522 58.000 0.208 0.000 0.922 294 F CB 1.922 40.954 39.000 0.053 0.000 1.194 294 F HN 0.364 nan 8.300 nan 0.000 0.443 295 F N 8.182 127.799 119.950 -0.555 0.000 2.496 295 F HA 0.352 4.878 4.527 -0.001 0.000 0.341 295 F C 0.188 175.576 175.800 -0.687 0.000 1.134 295 F CA -0.997 56.721 58.000 -0.470 0.000 0.968 295 F CB 1.455 40.206 39.000 -0.414 0.000 1.205 295 F HN 0.545 nan 8.300 nan 0.000 0.436 296 L N 4.729 125.456 121.223 -0.825 0.000 2.051 296 L HA -0.268 4.071 4.340 -0.001 0.000 0.214 296 L C 1.631 178.243 176.870 -0.430 0.000 1.076 296 L CA 2.019 56.562 54.840 -0.494 0.000 0.758 296 L CB -0.694 41.246 42.059 -0.197 0.000 0.890 296 L HN 0.624 nan 8.230 nan 0.000 0.433 297 N N -0.980 117.225 118.700 -0.824 0.000 2.573 297 N HA -0.126 4.613 4.740 -0.001 0.000 0.187 297 N C 1.365 176.753 175.510 -0.202 0.000 1.107 297 N CA 0.957 53.706 53.050 -0.502 0.000 0.918 297 N CB -0.411 37.734 38.487 -0.569 0.000 0.966 297 N HN 0.666 nan 8.380 nan 0.000 0.448 298 H N -2.244 116.782 119.070 -0.073 0.000 2.551 298 H HA 0.074 4.629 4.556 -0.001 0.000 0.266 298 H C 0.141 175.306 175.328 -0.272 0.000 0.977 298 H CA 0.467 56.448 56.048 -0.112 0.000 1.163 298 H CB 0.235 29.927 29.762 -0.116 0.000 1.381 298 H HN 0.248 nan 8.280 nan 0.000 0.581 299 Y N -0.241 120.069 120.300 0.017 0.000 2.715 299 Y HA 0.171 4.720 4.550 -0.001 0.000 0.255 299 Y C 1.034 176.999 175.900 0.108 0.000 1.139 299 Y CA -0.235 57.918 58.100 0.088 0.000 1.151 299 Y CB 0.479 39.034 38.460 0.159 0.000 1.201 299 Y HN 0.103 nan 8.280 nan 0.000 0.556 300 L N -0.390 120.927 121.223 0.157 0.000 2.191 300 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 300 L C 2.469 179.429 176.870 0.150 0.000 1.103 300 L CA 1.605 56.519 54.840 0.123 0.000 0.769 300 L CB -0.431 41.619 42.059 -0.014 0.000 0.908 300 L HN 0.390 nan 8.230 nan 0.000 0.438 301 S N 0.078 115.851 115.700 0.122 0.000 2.419 301 S HA -0.187 4.282 4.470 -0.001 0.000 0.235 301 S C 1.704 176.397 174.600 0.155 0.000 1.019 301 S CA 0.924 59.192 58.200 0.114 0.000 0.982 301 S CB -0.252 62.996 63.200 0.081 0.000 0.789 301 S HN 0.473 nan 8.310 nan 0.000 0.490 302 K N -0.566 119.962 120.400 0.214 0.000 2.404 302 K HA 0.125 4.444 4.320 -0.001 0.000 0.194 302 K C 1.366 178.080 176.600 0.190 0.000 1.023 302 K CA 0.195 56.611 56.287 0.213 0.000 1.094 302 K CB -0.183 32.482 32.500 0.275 0.000 0.841 302 K HN 0.537 nan 8.250 nan 0.000 0.523 303 Y N 2.619 122.966 120.300 0.078 0.000 2.163 303 Y HA -0.264 4.285 4.550 -0.001 0.000 0.288 303 Y C 2.727 178.623 175.900 -0.007 0.000 1.136 303 Y CA 1.768 59.887 58.100 0.032 0.000 1.147 303 Y CB 0.124 38.596 38.460 0.020 0.000 0.987 303 Y HN 0.091 nan 8.280 nan 0.000 0.509 304 Q N 0.034 119.949 119.800 0.192 0.000 2.050 304 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 304 Q C 2.292 178.277 176.000 -0.024 0.000 0.980 304 Q CA 1.699 57.561 55.803 0.098 0.000 0.840 304 Q CB -0.384 28.424 28.738 0.117 0.000 0.898 304 Q HN 0.548 nan 8.270 nan 0.000 0.424 305 A N 0.662 123.481 122.820 -0.002 0.000 1.930 305 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 305 A C 2.273 179.790 177.584 -0.110 0.000 1.175 305 A CA 1.579 53.607 52.037 -0.016 0.000 0.627 305 A CB -0.937 18.093 19.000 0.051 0.000 0.815 305 A HN 0.575 nan 8.150 nan 0.000 0.443 306 A N -1.165 121.520 122.820 -0.225 0.000 1.898 306 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 306 A C 2.148 179.326 177.584 -0.676 0.000 1.181 306 A CA 2.152 53.802 52.037 -0.645 0.000 0.620 306 A CB -0.471 18.206 19.000 -0.538 0.000 0.819 306 A HN 0.470 nan 8.150 nan 0.000 0.442 307 M N 0.257 119.538 119.600 -0.533 0.000 2.117 307 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 307 M C 2.195 178.336 176.300 -0.264 0.000 1.065 307 M CA 1.998 57.033 55.300 -0.441 0.000 1.114 307 M CB -0.646 31.704 32.600 -0.417 0.000 1.361 307 M HN 0.334 nan 8.290 nan 0.000 0.408 308 S N -1.260 114.331 115.700 -0.181 0.000 2.368 308 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 308 S C 1.975 176.545 174.600 -0.049 0.000 1.029 308 S CA 1.434 59.575 58.200 -0.097 0.000 0.988 308 S CB -0.688 62.478 63.200 -0.058 0.000 0.838 308 S HN 0.685 nan 8.310 nan 0.000 0.462 309 H N 0.715 119.659 119.070 -0.211 0.000 2.357 309 H HA 0.080 4.636 4.556 -0.001 0.000 0.301 309 H C 2.049 177.270 175.328 -0.177 0.000 1.082 309 H CA 0.982 56.935 56.048 -0.158 0.000 1.342 309 H CB -0.069 29.623 29.762 -0.116 0.000 1.389 309 H HN 0.235 nan 8.280 nan 0.000 0.511 310 L N 0.489 121.521 121.223 -0.320 0.000 2.042 310 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 310 L C 2.665 179.452 176.870 -0.139 0.000 1.076 310 L CA 0.861 55.514 54.840 -0.311 0.000 0.749 310 L CB -0.312 41.491 42.059 -0.428 0.000 0.893 310 L HN 0.338 nan 8.230 nan 0.000 0.432 311 L N -0.550 120.600 121.223 -0.122 0.000 2.042 311 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 311 L C 2.577 179.437 176.870 -0.016 0.000 1.076 311 L CA 1.414 56.212 54.840 -0.071 0.000 0.749 311 L CB -0.391 41.589 42.059 -0.133 0.000 0.893 311 L HN 0.309 nan 8.230 nan 0.000 0.432 312 E N -0.521 119.681 120.200 0.003 0.000 2.077 312 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 312 E C 2.264 178.902 176.600 0.064 0.000 0.989 312 E CA 1.264 57.689 56.400 0.043 0.000 0.800 312 E CB -0.117 29.630 29.700 0.078 0.000 0.746 312 E HN 0.487 nan 8.360 nan 0.000 0.452 313 M N 0.200 119.836 119.600 0.060 0.000 2.229 313 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 313 M C 2.598 178.932 176.300 0.056 0.000 1.063 313 M CA 0.690 56.020 55.300 0.049 0.000 1.114 313 M CB -0.267 32.330 32.600 -0.006 0.000 1.387 313 M HN 0.316 nan 8.290 nan 0.000 0.420 314 C N 0.148 119.489 119.300 0.067 0.000 2.462 314 C HA -0.099 4.360 4.460 -0.001 0.000 0.278 314 C C 2.661 177.723 174.990 0.119 0.000 1.253 314 C CA 0.883 59.967 59.018 0.111 0.000 1.713 314 C CB -0.720 27.124 27.740 0.172 0.000 2.049 314 C HN 0.365 nan 8.230 nan 0.000 0.477 315 V N 1.933 121.928 119.914 0.134 0.000 2.407 315 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 315 V C 2.755 178.896 176.094 0.078 0.000 1.055 315 V CA 2.512 64.888 62.300 0.127 0.000 1.049 315 V CB -0.875 31.003 31.823 0.093 0.000 0.662 315 V HN 0.845 nan 8.190 nan 0.000 0.455 316 S N -0.166 115.572 115.700 0.063 0.000 2.522 316 S HA 0.165 4.634 4.470 -0.001 0.000 0.227 316 S C 1.712 176.337 174.600 0.041 0.000 0.986 316 S CA 0.887 59.115 58.200 0.048 0.000 0.929 316 S CB 0.266 63.494 63.200 0.047 0.000 0.769 316 S HN 1.218 nan 8.310 nan 0.000 0.529 317 G N 1.267 110.094 108.800 0.045 0.000 2.162 317 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 317 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 317 G C 0.335 175.251 174.900 0.026 0.000 0.976 317 G CA 0.377 45.497 45.100 0.032 0.000 0.655 317 G HN 0.535 nan 8.290 nan 0.000 0.533 318 D N -0.769 119.651 120.400 0.034 0.000 2.348 318 D HA 0.171 4.811 4.640 -0.001 0.000 0.216 318 D C 0.742 177.058 176.300 0.027 0.000 0.970 318 D CA 0.771 54.788 54.000 0.028 0.000 0.889 318 D CB 0.280 41.103 40.800 0.039 0.000 0.912 318 D HN 0.423 nan 8.370 nan 0.000 0.524 319 L N 0.378 121.627 121.223 0.043 0.000 2.439 319 L HA 0.258 4.597 4.340 -0.001 0.000 0.270 319 L C -0.975 175.936 176.870 0.068 0.000 0.972 319 L CA -0.827 54.055 54.840 0.070 0.000 0.836 319 L CB 2.239 44.369 42.059 0.118 0.000 1.255 319 L HN -0.362 nan 8.230 nan 0.000 0.404 320 V N 4.035 123.960 119.914 0.018 0.000 2.470 320 V HA 0.102 4.222 4.120 -0.001 0.000 0.276 320 V C -0.082 176.009 176.094 -0.005 0.000 1.040 320 V CA -0.119 62.176 62.300 -0.008 0.000 1.008 320 V CB 0.699 32.481 31.823 -0.068 0.000 0.990 320 V HN 0.863 nan 8.190 nan 0.000 0.477 321 C N 4.921 124.250 119.300 0.048 0.000 2.376 321 C HA 0.369 4.828 4.460 -0.001 0.000 0.341 321 C C 0.515 175.513 174.990 0.012 0.000 1.106 321 C CA -0.907 58.166 59.018 0.093 0.000 1.631 321 C CB -0.909 26.946 27.740 0.193 0.000 1.649 321 C HN 0.899 nan 8.230 nan 0.000 0.456 322 E N 1.487 121.671 120.200 -0.027 0.000 2.344 322 E HA 0.384 4.733 4.350 -0.001 0.000 0.270 322 E C -0.603 175.961 176.600 -0.060 0.000 1.021 322 E CA 0.266 56.656 56.400 -0.017 0.000 0.887 322 E CB 0.639 30.369 29.700 0.049 0.000 0.997 322 E HN 0.445 nan 8.360 nan 0.000 0.429 323 V N 4.788 124.657 119.914 -0.075 0.000 2.495 323 V HA 0.245 4.364 4.120 -0.001 0.000 0.298 323 V C -0.548 175.502 176.094 -0.074 0.000 1.031 323 V CA -0.854 61.404 62.300 -0.071 0.000 0.871 323 V CB 1.938 33.696 31.823 -0.108 0.000 0.988 323 V HN 0.673 nan 8.190 nan 0.000 0.432 324 D N 4.075 124.459 120.400 -0.026 0.000 2.427 324 D HA 0.351 4.991 4.640 -0.001 0.000 0.226 324 D C 0.421 176.742 176.300 0.035 0.000 1.076 324 D CA -0.187 53.814 54.000 0.003 0.000 0.849 324 D CB 1.592 42.444 40.800 0.086 0.000 1.052 324 D HN 0.447 nan 8.370 nan 0.000 0.515 325 L N 2.491 123.671 121.223 -0.072 0.000 2.611 325 L HA 0.234 4.573 4.340 -0.001 0.000 0.229 325 L C 1.636 178.224 176.870 -0.470 0.000 1.137 325 L CA 0.165 54.953 54.840 -0.088 0.000 0.901 325 L CB 0.095 42.111 42.059 -0.071 0.000 1.098 325 L HN 0.680 nan 8.230 nan 0.000 0.456 326 G N -0.128 108.205 108.800 -0.777 0.000 2.148 326 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 326 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 326 G C 0.497 174.866 174.900 -0.885 0.000 0.981 326 G CA 0.427 44.568 45.100 -1.599 0.000 0.670 326 G HN 0.343 nan 8.290 nan 0.000 0.528 327 D N 0.067 120.180 120.400 -0.478 0.000 2.182 327 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 327 D C 2.491 178.641 176.300 -0.249 0.000 0.986 327 D CA 0.965 54.785 54.000 -0.300 0.000 0.847 327 D CB -0.053 40.636 40.800 -0.186 0.000 0.942 327 D HN 0.558 nan 8.370 nan 0.000 0.467 328 L N 0.573 121.657 121.223 -0.232 0.000 2.628 328 L HA 0.125 4.464 4.340 -0.001 0.000 0.229 328 L C 0.964 177.759 176.870 -0.126 0.000 1.137 328 L CA -0.221 54.548 54.840 -0.119 0.000 0.909 328 L CB -0.172 41.877 42.059 -0.017 0.000 1.137 328 L HN -0.075 nan 8.230 nan 0.000 0.470 329 S N -0.735 114.734 115.700 -0.386 0.000 2.600 329 S HA 0.221 4.691 4.470 -0.001 0.000 0.265 329 S C -1.499 173.022 174.600 -0.131 0.000 1.325 329 S CA -0.987 56.980 58.200 -0.388 0.000 1.002 329 S CB 0.985 63.731 63.200 -0.756 0.000 0.921 329 S HN -0.114 nan 8.310 nan 0.000 0.554 330 P HA -0.119 nan 4.420 nan 0.000 0.217 330 P C 0.579 177.872 177.300 -0.012 0.000 1.151 330 P CA 1.451 64.559 63.100 0.014 0.000 0.849 330 P CB 0.016 31.752 31.700 0.061 0.000 0.787 331 E N -1.345 118.844 120.200 -0.018 0.000 2.499 331 E HA 0.309 4.658 4.350 -0.001 0.000 0.199 331 E C 0.978 177.541 176.600 -0.063 0.000 1.016 331 E CA -0.030 56.361 56.400 -0.015 0.000 0.933 331 E CB 0.078 29.795 29.700 0.028 0.000 1.050 331 E HN 0.110 nan 8.360 nan 0.000 0.462 332 G N 2.450 111.165 108.800 -0.141 0.000 2.601 332 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.252 332 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.252 332 G C -0.143 174.560 174.900 -0.327 0.000 1.294 332 G CA -0.188 44.782 45.100 -0.216 0.000 0.912 332 G HN 0.387 nan 8.290 nan 0.000 0.574 333 R N -0.572 119.760 120.500 -0.279 0.000 2.566 333 R HA 0.149 4.488 4.340 -0.001 0.000 0.273 333 R C -0.066 176.120 176.300 -0.190 0.000 0.981 333 R CA 0.121 56.037 56.100 -0.306 0.000 1.091 333 R CB -0.310 29.904 30.300 -0.143 0.000 0.924 333 R HN 0.316 nan 8.270 nan 0.000 0.411 334 F N 3.755 123.659 119.950 -0.076 0.000 2.541 334 F HA 0.115 4.641 4.527 -0.001 0.000 0.347 334 F C 0.584 176.364 175.800 -0.033 0.000 1.242 334 F CA -0.150 57.811 58.000 -0.065 0.000 1.123 334 F CB 0.191 39.145 39.000 -0.078 0.000 1.354 334 F HN 0.375 nan 8.300 nan 0.000 0.621 335 T N 0.304 114.939 114.554 0.135 0.000 2.812 335 T HA 0.789 5.139 4.350 -0.001 0.000 0.282 335 T C -0.012 174.716 174.700 0.047 0.000 0.990 335 T CA -0.389 61.752 62.100 0.067 0.000 0.960 335 T CB 1.461 70.349 68.868 0.033 0.000 0.948 335 T HN 1.153 nan 8.240 nan 0.000 0.438 336 G N 1.716 110.528 108.800 0.020 0.000 2.690 336 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.686 336 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.686 336 G C 0.294 175.182 174.900 -0.021 0.000 1.277 336 G CA -0.417 44.688 45.100 0.007 0.000 0.799 336 G HN 0.907 nan 8.290 nan 0.000 0.613 337 L N 0.745 121.952 121.223 -0.028 0.000 2.131 337 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 337 L C 3.013 179.859 176.870 -0.040 0.000 1.092 337 L CA 2.115 56.910 54.840 -0.074 0.000 0.759 337 L CB -0.409 41.634 42.059 -0.026 0.000 0.903 337 L HN 0.875 nan 8.230 nan 0.000 0.435 338 E N 0.161 120.402 120.200 0.068 0.000 2.160 338 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 338 E C 2.038 178.746 176.600 0.180 0.000 0.991 338 E CA 1.704 58.217 56.400 0.188 0.000 0.810 338 E CB -0.518 29.259 29.700 0.129 0.000 0.742 338 E HN 0.585 nan 8.360 nan 0.000 0.466 339 S N 0.636 116.364 115.700 0.046 0.000 2.522 339 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 339 S C 2.048 176.529 174.600 -0.199 0.000 0.986 339 S CA 0.075 58.283 58.200 0.013 0.000 0.929 339 S CB -0.556 62.700 63.200 0.093 0.000 0.769 339 S HN 0.216 nan 8.310 nan 0.000 0.529 340 I N 0.463 120.839 120.570 -0.323 0.000 2.286 340 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 340 I C 1.940 177.720 176.117 -0.562 0.000 1.115 340 I CA 1.269 62.205 61.300 -0.607 0.000 1.392 340 I CB -0.462 37.016 38.000 -0.871 0.000 1.065 340 I HN 0.232 nan 8.210 nan 0.000 0.418 341 F N 1.042 120.903 119.950 -0.149 0.000 2.095 341 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 341 F C 2.692 178.421 175.800 -0.118 0.000 1.104 341 F CA 1.433 59.403 58.000 -0.050 0.000 1.232 341 F CB -0.755 38.289 39.000 0.073 0.000 0.987 341 F HN -0.086 nan 8.300 nan 0.000 0.475 342 R N 0.179 120.711 120.500 0.054 0.000 2.096 342 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 342 R C 2.404 178.610 176.300 -0.158 0.000 1.127 342 R CA 1.229 57.336 56.100 0.011 0.000 0.968 342 R CB -0.887 29.458 30.300 0.076 0.000 0.861 342 R HN 0.341 nan 8.270 nan 0.000 0.440 343 A N 0.778 123.249 122.820 -0.582 0.000 1.897 343 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 343 A C 2.391 179.784 177.584 -0.319 0.000 1.181 343 A CA 0.995 52.468 52.037 -0.940 0.000 0.620 343 A CB -0.414 17.774 19.000 -1.354 0.000 0.821 343 A HN 0.084 nan 8.150 nan 0.000 0.443 344 V N 1.045 120.776 119.914 -0.306 0.000 2.287 344 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 344 V C 2.468 178.627 176.094 0.109 0.000 1.053 344 V CA 2.409 64.627 62.300 -0.137 0.000 1.027 344 V CB -1.137 30.439 31.823 -0.411 0.000 0.646 344 V HN 0.762 nan 8.190 nan 0.000 0.447 345 N N -0.443 118.314 118.700 0.094 0.000 2.069 345 N HA -0.261 4.479 4.740 -0.001 0.000 0.191 345 N C 1.822 177.469 175.510 0.229 0.000 1.031 345 N CA 1.897 55.053 53.050 0.176 0.000 0.852 345 N CB -0.422 38.158 38.487 0.155 0.000 1.018 345 N HN 0.528 nan 8.380 nan 0.000 0.423 346 Y N 0.807 121.150 120.300 0.072 0.000 2.165 346 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 346 Y C 2.516 178.453 175.900 0.062 0.000 1.155 346 Y CA 1.975 60.136 58.100 0.101 0.000 1.164 346 Y CB -0.588 37.991 38.460 0.198 0.000 0.978 346 Y HN 0.204 nan 8.280 nan 0.000 0.513 347 M N -1.501 118.148 119.600 0.083 0.000 2.080 347 M HA -0.308 4.171 4.480 -0.001 0.000 0.260 347 M C 1.500 177.682 176.300 -0.198 0.000 1.068 347 M CA 2.072 57.311 55.300 -0.103 0.000 1.109 347 M CB -0.484 32.041 32.600 -0.124 0.000 1.342 347 M HN 0.331 nan 8.290 nan 0.000 0.405 348 Y N -0.649 119.662 120.300 0.018 0.000 2.583 348 Y HA -0.017 4.533 4.550 -0.001 0.000 0.293 348 Y C 1.788 177.700 175.900 0.021 0.000 1.157 348 Y CA 0.447 58.566 58.100 0.031 0.000 1.315 348 Y CB -0.004 38.491 38.460 0.058 0.000 1.021 348 Y HN 0.279 nan 8.280 nan 0.000 0.536 349 M N -1.096 118.558 119.600 0.091 0.000 2.556 349 M HA 0.258 4.737 4.480 -0.001 0.000 0.245 349 M C 1.593 177.861 176.300 -0.053 0.000 1.128 349 M CA 0.656 55.975 55.300 0.032 0.000 1.069 349 M CB -1.019 31.601 32.600 0.033 0.000 1.469 349 M HN 0.341 nan 8.290 nan 0.000 0.494 350 G N 0.974 109.707 108.800 -0.112 0.000 2.176 350 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.252 350 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.252 350 G C 0.966 175.725 174.900 -0.235 0.000 1.024 350 G CA 0.378 45.395 45.100 -0.139 0.000 0.755 350 G HN 0.347 nan 8.290 nan 0.000 0.507 351 K N 0.425 120.558 120.400 -0.445 0.000 2.356 351 K HA 0.041 4.360 4.320 -0.001 0.000 0.195 351 K C 1.321 177.550 176.600 -0.617 0.000 1.037 351 K CA 0.432 56.358 56.287 -0.601 0.000 1.014 351 K CB -0.059 31.880 32.500 -0.936 0.000 0.815 351 K HN 0.803 nan 8.250 nan 0.000 0.507 352 N N 1.254 119.625 118.700 -0.548 0.000 2.508 352 N HA 0.000 4.740 4.740 -0.001 0.000 0.264 352 N C -0.767 174.642 175.510 -0.168 0.000 1.216 352 N CA 0.302 53.229 53.050 -0.204 0.000 0.943 352 N CB 0.773 39.244 38.487 -0.027 0.000 1.113 352 N HN -0.293 nan 8.380 nan 0.000 0.447 353 T N 0.815 115.263 114.554 -0.176 0.000 2.791 353 T HA 0.628 4.977 4.350 -0.001 0.000 0.288 353 T C 0.452 174.911 174.700 -0.401 0.000 0.999 353 T CA 0.298 62.173 62.100 -0.375 0.000 0.952 353 T CB 0.616 69.171 68.868 -0.521 0.000 0.938 353 T HN 0.952 nan 8.240 nan 0.000 0.444 354 G N 3.041 111.628 108.800 -0.355 0.000 2.725 354 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.220 354 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.220 354 G C -0.557 174.304 174.900 -0.066 0.000 1.357 354 G CA -0.773 44.206 45.100 -0.201 0.000 0.866 354 G HN 0.825 nan 8.290 nan 0.000 0.548 355 K N 0.205 120.594 120.400 -0.017 0.000 2.383 355 K HA 0.485 4.804 4.320 -0.001 0.000 0.286 355 K C 0.813 177.453 176.600 0.067 0.000 1.051 355 K CA -0.274 56.044 56.287 0.050 0.000 0.974 355 K CB 0.002 32.557 32.500 0.091 0.000 0.968 355 K HN 0.467 nan 8.250 nan 0.000 0.475 356 I N 5.156 125.786 120.570 0.100 0.000 2.587 356 I HA 0.043 4.212 4.170 -0.001 0.000 0.284 356 I C -0.433 175.762 176.117 0.131 0.000 1.134 356 I CA -0.220 61.171 61.300 0.152 0.000 1.410 356 I CB 0.487 38.581 38.000 0.158 0.000 1.392 356 I HN 0.247 nan 8.210 nan 0.000 0.545 357 V N 7.302 127.317 119.914 0.168 0.000 2.709 357 V HA 0.394 4.513 4.120 -0.001 0.000 0.308 357 V C -0.181 176.055 176.094 0.237 0.000 1.062 357 V CA -0.722 61.672 62.300 0.156 0.000 0.901 357 V CB 2.298 34.166 31.823 0.075 0.000 1.003 357 V HN 0.354 nan 8.190 nan 0.000 0.425 358 V N 3.255 123.285 119.914 0.194 0.000 2.435 358 V HA 0.451 4.571 4.120 -0.001 0.000 0.290 358 V C -0.001 176.231 176.094 0.230 0.000 1.030 358 V CA -0.547 61.858 62.300 0.176 0.000 0.881 358 V CB 1.733 33.538 31.823 -0.030 0.000 0.983 358 V HN 0.965 nan 8.190 nan 0.000 0.445 359 E N 4.182 124.502 120.200 0.200 0.000 2.216 359 E HA 0.502 4.851 4.350 -0.001 0.000 0.279 359 E C -1.264 175.302 176.600 -0.057 0.000 0.997 359 E CA -0.656 55.761 56.400 0.028 0.000 0.817 359 E CB 1.268 31.002 29.700 0.055 0.000 1.096 359 E HN 0.618 nan 8.360 nan 0.000 0.393 360 L N 6.703 127.844 121.223 -0.135 0.000 2.321 360 L HA 0.386 4.725 4.340 -0.001 0.000 0.272 360 L C -2.263 174.603 176.870 -0.007 0.000 1.050 360 L CA -2.184 52.627 54.840 -0.049 0.000 0.893 360 L CB 0.894 42.930 42.059 -0.038 0.000 1.272 360 L HN 0.355 nan 8.230 nan 0.000 0.435 361 P HA 0.183 nan 4.420 nan 0.000 0.271 361 P C -0.775 176.567 177.300 0.071 0.000 1.218 361 P CA 0.300 63.365 63.100 -0.058 0.000 0.780 361 P CB 0.663 32.336 31.700 -0.044 0.000 0.901 362 H N 0.000 119.016 119.070 -0.090 0.000 2.539 362 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 362 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 362 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496