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 3c8v_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXTQLELLLE RIIDRVNVNL RHQKFDVGDY VRRQTPHLHY SKFYAFYGLS DATA SEQUENCE ADDPVHFHFK NSSLAGSYLL GRVNVLHSAL YKSDIRGDEL KRKGQHFVCD DATA SEQUENCE GKXIPLHDDE VITIKDSFLN KTLVHSNSHD PESPEEFTIR NTVAXPYANI DATA SEQUENCE HGSLTEGSFI GSFATVDLST IHNSVVRYFS YVQTGELVGK CVEPGQIWIK DATA SEQUENCE SGDELEFHYS FDKAILDKYI SQEAGSCPTG VLXEFVEVRQ EDFEEVFXXX DATA SEQUENCE XXXXXXXSAS GASVSGYAVI KGDTVIGENV LVSQRAYLDN AWXGKGSNAQ DATA SEQUENCE ENCYIINSRL ERNCVTAHGG KIINAHLGDX IFTGFNSFLQ GSESSPLKIG DATA SEQUENCE DGCVVXPHTI IDLEEPLEIP AGHLVWGYIR NKADLAAHSI SFEEFAKVDG DATA SEQUENCE EVTXGRXTFR GKGGPFLDSF KKRIKRILSE NGAFFDGSEG TGHAQKXXNF DATA SEQUENCE TFNIIQPYQD GDPRGXYPTI LIQPNN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.870 174.900 -0.049 0.000 0.946 0 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 Q N -0.562 119.169 119.800 -0.114 0.000 2.124 3 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 3 Q C 1.899 177.877 176.000 -0.036 0.000 0.977 3 Q CA 1.463 57.226 55.803 -0.066 0.000 0.850 3 Q CB -0.230 28.465 28.738 -0.071 0.000 0.901 3 Q HN 0.548 nan 8.270 nan 0.000 0.429 4 L N 0.892 122.094 121.223 -0.035 0.000 2.156 4 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 4 L C 1.689 178.531 176.870 -0.047 0.000 1.095 4 L CA 1.716 56.535 54.840 -0.035 0.000 0.770 4 L CB -0.247 41.778 42.059 -0.057 0.000 0.914 4 L HN 0.110 nan 8.230 nan 0.000 0.439 5 E N -0.853 119.335 120.200 -0.020 0.000 2.110 5 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 5 E C 2.044 178.623 176.600 -0.034 0.000 0.988 5 E CA 1.370 57.759 56.400 -0.019 0.000 0.804 5 E CB -0.159 29.547 29.700 0.010 0.000 0.745 5 E HN 0.374 nan 8.360 nan 0.000 0.458 6 L N 0.501 121.706 121.223 -0.030 0.000 2.131 6 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 6 L C 2.072 178.936 176.870 -0.009 0.000 1.087 6 L CA 0.974 55.801 54.840 -0.022 0.000 0.767 6 L CB -0.295 41.750 42.059 -0.023 0.000 0.917 6 L HN 0.124 nan 8.230 nan 0.000 0.441 7 L N -0.778 120.445 121.223 0.001 0.000 2.012 7 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 7 L C 2.278 179.161 176.870 0.022 0.000 1.073 7 L CA 1.868 56.727 54.840 0.031 0.000 0.748 7 L CB -0.583 41.505 42.059 0.049 0.000 0.891 7 L HN 0.256 nan 8.230 nan 0.000 0.431 8 L N -0.771 120.441 121.223 -0.018 0.000 2.046 8 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 8 L C 2.657 179.496 176.870 -0.053 0.000 1.077 8 L CA 1.165 55.970 54.840 -0.059 0.000 0.747 8 L CB -0.801 41.179 42.059 -0.132 0.000 0.896 8 L HN 0.318 nan 8.230 nan 0.000 0.432 9 E N 0.003 120.178 120.200 -0.041 0.000 2.106 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 9 E C 2.330 178.922 176.600 -0.013 0.000 0.984 9 E CA 0.788 57.169 56.400 -0.032 0.000 0.806 9 E CB -0.173 29.509 29.700 -0.030 0.000 0.750 9 E HN 0.347 nan 8.360 nan 0.000 0.458 10 R N 0.541 121.039 120.500 -0.002 0.000 2.081 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 10 R C 2.520 178.832 176.300 0.021 0.000 1.131 10 R CA 0.669 56.773 56.100 0.007 0.000 0.960 10 R CB -0.858 29.451 30.300 0.014 0.000 0.856 10 R HN 0.291 nan 8.270 nan 0.000 0.436 11 I N 0.495 121.087 120.570 0.037 0.000 2.202 11 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 11 I C 2.312 178.463 176.117 0.056 0.000 1.091 11 I CA 1.167 62.506 61.300 0.064 0.000 1.368 11 I CB -0.319 37.743 38.000 0.103 0.000 1.058 11 I HN 0.017 nan 8.210 nan 0.000 0.410 12 I N 0.757 121.344 120.570 0.029 0.000 2.208 12 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 12 I C 2.036 178.171 176.117 0.031 0.000 1.097 12 I CA 1.453 62.771 61.300 0.030 0.000 1.363 12 I CB -0.447 37.550 38.000 -0.005 0.000 1.051 12 I HN 0.250 nan 8.210 nan 0.000 0.413 13 D N 0.433 120.842 120.400 0.016 0.000 2.117 13 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 13 D C 2.384 178.692 176.300 0.013 0.000 0.982 13 D CA 1.064 55.069 54.000 0.008 0.000 0.828 13 D CB -0.130 40.669 40.800 -0.002 0.000 0.967 13 D HN 0.271 nan 8.370 nan 0.000 0.464 14 R N 0.209 120.721 120.500 0.021 0.000 2.090 14 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 14 R C 2.324 178.643 176.300 0.030 0.000 1.110 14 R CA 0.523 56.636 56.100 0.020 0.000 0.973 14 R CB -0.262 30.053 30.300 0.025 0.000 0.869 14 R HN 0.114 nan 8.270 nan 0.000 0.440 15 V N 1.831 121.778 119.914 0.055 0.000 2.307 15 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 15 V C 1.734 177.867 176.094 0.065 0.000 1.045 15 V CA 1.683 64.028 62.300 0.076 0.000 1.024 15 V CB -0.569 31.333 31.823 0.131 0.000 0.651 15 V HN 0.271 nan 8.190 nan 0.000 0.449 16 N N 0.799 119.535 118.700 0.060 0.000 2.166 16 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 16 N C 1.824 177.340 175.510 0.009 0.000 1.019 16 N CA 1.790 54.867 53.050 0.046 0.000 0.856 16 N CB -0.587 37.918 38.487 0.030 0.000 0.993 16 N HN 0.545 nan 8.380 nan 0.000 0.426 17 V N -0.942 118.968 119.914 -0.007 0.000 2.427 17 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 17 V C 1.757 177.814 176.094 -0.061 0.000 1.051 17 V CA 1.460 63.737 62.300 -0.038 0.000 1.048 17 V CB -0.497 31.308 31.823 -0.029 0.000 0.666 17 V HN 0.219 nan 8.190 nan 0.000 0.456 18 N N 0.410 119.088 118.700 -0.036 0.000 2.354 18 N HA 0.127 4.867 4.740 -0.000 0.000 0.179 18 N C 1.534 177.011 175.510 -0.055 0.000 1.021 18 N CA 1.090 54.108 53.050 -0.054 0.000 0.887 18 N CB 0.110 38.567 38.487 -0.050 0.000 0.974 18 N HN 0.463 nan 8.380 nan 0.000 0.437 19 L N 1.585 122.798 121.223 -0.017 0.000 2.628 19 L HA 0.157 4.497 4.340 -0.000 0.000 0.229 19 L C 2.137 179.015 176.870 0.014 0.000 1.137 19 L CA -0.080 54.772 54.840 0.021 0.000 0.909 19 L CB 0.055 42.166 42.059 0.087 0.000 1.137 19 L HN 0.117 nan 8.230 nan 0.000 0.470 20 R N -1.153 119.299 120.500 -0.080 0.000 2.152 20 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 20 R C 1.341 177.592 176.300 -0.081 0.000 1.117 20 R CA 1.179 57.214 56.100 -0.110 0.000 0.981 20 R CB -0.490 29.686 30.300 -0.205 0.000 0.870 20 R HN 0.399 nan 8.270 nan 0.000 0.451 21 H N 0.516 119.612 119.070 0.044 0.000 2.548 21 H HA 0.107 4.663 4.556 -0.000 0.000 0.268 21 H C 1.292 176.650 175.328 0.051 0.000 0.975 21 H CA 0.599 56.672 56.048 0.042 0.000 1.195 21 H CB 0.393 30.178 29.762 0.038 0.000 1.397 21 H HN 0.325 nan 8.280 nan 0.000 0.572 22 Q N 0.560 120.453 119.800 0.156 0.000 2.392 22 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 22 Q C 0.397 176.491 176.000 0.157 0.000 0.917 22 Q CA -0.069 55.817 55.803 0.138 0.000 0.939 22 Q CB 0.425 29.229 28.738 0.111 0.000 1.063 22 Q HN 0.204 nan 8.270 nan 0.000 0.516 23 K N 0.392 120.869 120.400 0.128 0.000 3.071 23 K HA -0.205 4.115 4.320 -0.000 0.000 0.262 23 K C -0.755 175.922 176.600 0.129 0.000 0.977 23 K CA 0.287 56.632 56.287 0.098 0.000 0.721 23 K CB -1.648 30.896 32.500 0.074 0.000 1.293 23 K HN 0.107 nan 8.250 nan 0.000 0.475 24 F N 0.835 120.777 119.950 -0.014 0.000 2.426 24 F HA 0.293 4.820 4.527 -0.000 0.000 0.348 24 F C -0.023 175.753 175.800 -0.040 0.000 1.124 24 F CA -1.226 56.751 58.000 -0.039 0.000 1.008 24 F CB 1.040 39.998 39.000 -0.071 0.000 1.139 24 F HN -0.011 nan 8.300 nan 0.000 0.452 25 D N 4.736 124.939 120.400 -0.328 0.000 2.329 25 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 25 D C 0.617 176.795 176.300 -0.203 0.000 1.088 25 D CA -0.291 53.599 54.000 -0.182 0.000 0.835 25 D CB 1.741 42.442 40.800 -0.165 0.000 1.078 25 D HN 0.390 nan 8.370 nan 0.000 0.495 26 V N 2.311 122.251 119.914 0.043 0.000 3.623 26 V HA 0.286 4.406 4.120 -0.000 0.000 0.271 26 V C 1.822 178.040 176.094 0.206 0.000 1.248 26 V CA 1.021 63.457 62.300 0.227 0.000 1.156 26 V CB -0.122 31.888 31.823 0.311 0.000 0.870 26 V HN 0.495 nan 8.190 nan 0.000 0.453 27 G N 0.944 109.776 108.800 0.054 0.000 2.491 27 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 27 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 27 G C 1.136 176.018 174.900 -0.030 0.000 1.180 27 G CA 1.316 46.413 45.100 -0.006 0.000 0.774 27 G HN 0.546 nan 8.290 nan 0.000 0.562 28 D N -0.865 119.485 120.400 -0.083 0.000 2.349 28 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 28 D C 1.492 177.692 176.300 -0.166 0.000 1.029 28 D CA 0.181 54.086 54.000 -0.157 0.000 0.879 28 D CB 0.035 40.697 40.800 -0.229 0.000 0.906 28 D HN 0.464 nan 8.370 nan 0.000 0.528 29 Y N -0.383 119.924 120.300 0.012 0.000 2.490 29 Y HA -0.006 4.544 4.550 0.000 0.000 0.285 29 Y C 2.194 178.128 175.900 0.057 0.000 1.117 29 Y CA 0.248 58.420 58.100 0.120 0.000 1.262 29 Y CB 0.370 39.026 38.460 0.327 0.000 1.043 29 Y HN -0.150 nan 8.280 nan 0.000 0.553 30 V N -0.945 118.986 119.914 0.029 0.000 2.806 30 V HA 0.063 4.183 4.120 -0.000 0.000 0.239 30 V C 1.031 176.895 176.094 -0.383 0.000 1.113 30 V CA -0.010 62.050 62.300 -0.399 0.000 1.137 30 V CB -0.159 31.396 31.823 -0.447 0.000 0.865 30 V HN 0.008 nan 8.190 nan 0.000 0.482 31 R N 2.201 122.575 120.500 -0.210 0.000 2.570 31 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 31 R C 0.138 176.367 176.300 -0.118 0.000 1.039 31 R CA 0.211 56.217 56.100 -0.156 0.000 1.065 31 R CB 0.377 30.610 30.300 -0.111 0.000 0.964 31 R HN 0.624 nan 8.270 nan 0.000 0.428 32 R N 0.389 120.826 120.500 -0.105 0.000 2.781 32 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 32 R C -1.457 174.799 176.300 -0.073 0.000 1.047 32 R CA -1.026 55.025 56.100 -0.083 0.000 0.925 32 R CB 0.709 30.964 30.300 -0.075 0.000 1.246 32 R HN 0.322 nan 8.270 nan 0.000 0.456 33 Q N 0.971 120.727 119.800 -0.073 0.000 2.297 33 Q HA 0.161 4.501 4.340 -0.000 0.000 0.267 33 Q C -0.264 175.679 176.000 -0.095 0.000 1.006 33 Q CA 0.643 56.404 55.803 -0.070 0.000 0.896 33 Q CB 0.809 29.508 28.738 -0.065 0.000 1.186 33 Q HN 0.868 nan 8.270 nan 0.000 0.392 34 T N 0.917 115.403 114.554 -0.113 0.000 3.213 34 T HA -0.161 4.189 4.350 -0.000 0.000 0.427 34 T C -1.308 173.158 174.700 -0.390 0.000 0.772 34 T CA 0.456 62.365 62.100 -0.318 0.000 2.150 34 T CB -0.942 67.729 68.868 -0.327 0.000 1.655 34 T HN 0.618 nan 8.240 nan 0.000 0.584 35 P HA -0.186 nan 4.420 nan 0.000 0.220 35 P C 1.759 178.984 177.300 -0.125 0.000 1.148 35 P CA 1.844 64.862 63.100 -0.136 0.000 0.803 35 P CB -0.240 31.282 31.700 -0.297 0.000 0.782 36 H N -0.307 118.738 119.070 -0.040 0.000 2.421 36 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 36 H C 1.960 177.340 175.328 0.086 0.000 1.087 36 H CA 0.739 56.787 56.048 -0.000 0.000 1.330 36 H CB -1.222 28.527 29.762 -0.022 0.000 1.388 36 H HN 0.161 nan 8.280 nan 0.000 0.526 37 L N 0.055 121.143 121.223 -0.226 0.000 2.095 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 37 L C 2.860 179.795 176.870 0.107 0.000 1.080 37 L CA 1.285 56.101 54.840 -0.040 0.000 0.759 37 L CB -0.514 41.474 42.059 -0.119 0.000 0.914 37 L HN 0.293 nan 8.230 nan 0.000 0.439 38 H N -0.661 118.463 119.070 0.090 0.000 2.333 38 H HA -0.158 4.398 4.556 -0.000 0.000 0.302 38 H C 1.934 177.555 175.328 0.488 0.000 1.075 38 H CA 1.736 57.937 56.048 0.255 0.000 1.348 38 H CB -0.043 29.889 29.762 0.282 0.000 1.393 38 H HN 0.153 nan 8.280 nan 0.000 0.509 39 Y N 0.330 120.730 120.300 0.167 0.000 2.457 39 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 39 Y C 2.736 178.764 175.900 0.214 0.000 1.125 39 Y CA 1.065 59.314 58.100 0.248 0.000 1.254 39 Y CB -0.392 38.201 38.460 0.222 0.000 1.012 39 Y HN 0.386 nan 8.280 nan 0.000 0.555 40 S N -0.930 114.915 115.700 0.241 0.000 2.562 40 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 40 S C 1.513 176.094 174.600 -0.032 0.000 0.975 40 S CA 0.228 58.483 58.200 0.092 0.000 0.918 40 S CB -0.202 63.042 63.200 0.074 0.000 0.772 40 S HN 0.338 nan 8.310 nan 0.000 0.531 41 K N 0.113 120.434 120.400 -0.133 0.000 2.487 41 K HA 0.231 4.551 4.320 -0.000 0.000 0.192 41 K C -0.804 175.359 176.600 -0.729 0.000 1.027 41 K CA 0.281 56.291 56.287 -0.461 0.000 1.054 41 K CB 0.043 32.158 32.500 -0.642 0.000 0.824 41 K HN 0.408 nan 8.250 nan 0.000 0.510 42 F N -0.558 119.270 119.950 -0.205 0.000 2.538 42 F HA 0.325 4.852 4.527 -0.000 0.000 0.325 42 F C 0.185 175.885 175.800 -0.168 0.000 1.066 42 F CA -1.351 56.495 58.000 -0.256 0.000 0.946 42 F CB 0.771 39.640 39.000 -0.218 0.000 1.199 42 F HN -0.197 nan 8.300 nan 0.000 0.473 43 Y N 0.709 121.024 120.300 0.024 0.000 2.458 43 Y HA 0.752 5.302 4.550 0.000 0.000 0.322 43 Y C 0.347 176.025 175.900 -0.370 0.000 1.259 43 Y CA -1.787 56.179 58.100 -0.224 0.000 1.302 43 Y CB 0.662 38.814 38.460 -0.514 0.000 1.314 43 Y HN 0.641 nan 8.280 nan 0.000 0.509 44 A N 0.540 123.122 122.820 -0.397 0.000 2.435 44 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 44 A C -1.946 174.976 177.584 -1.105 0.000 1.147 44 A CA -0.624 50.996 52.037 -0.696 0.000 0.775 44 A CB 0.972 19.603 19.000 -0.616 0.000 1.340 44 A HN 0.505 nan 8.150 nan 0.000 0.427 45 F N -0.169 119.442 119.950 -0.565 0.000 2.569 45 F HA 0.558 5.085 4.527 -0.000 0.000 0.312 45 F C -0.691 174.961 175.800 -0.246 0.000 1.109 45 F CA -0.405 57.302 58.000 -0.490 0.000 0.919 45 F CB 1.979 40.440 39.000 -0.898 0.000 1.211 45 F HN 0.625 nan 8.300 nan 0.000 0.446 46 Y N -0.083 120.233 120.300 0.027 0.000 2.425 46 Y HA 0.857 5.407 4.550 -0.000 0.000 0.344 46 Y C -0.105 175.885 175.900 0.150 0.000 0.969 46 Y CA -2.048 55.989 58.100 -0.106 0.000 1.052 46 Y CB 1.190 39.225 38.460 -0.708 0.000 1.215 46 Y HN 0.784 nan 8.280 nan 0.000 0.451 47 G N 3.654 112.649 108.800 0.326 0.000 2.378 47 G HA2 0.392 4.352 3.960 -0.000 0.000 0.255 47 G HA3 0.392 4.352 3.960 -0.000 0.000 0.255 47 G C -1.553 173.510 174.900 0.271 0.000 1.270 47 G CA -0.378 44.668 45.100 -0.090 0.000 0.876 47 G HN 0.711 nan 8.290 nan 0.000 0.521 48 L N 2.405 123.653 121.223 0.042 0.000 2.349 48 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 48 L C -0.063 176.906 176.870 0.165 0.000 0.996 48 L CA -0.514 54.438 54.840 0.188 0.000 0.825 48 L CB 2.096 44.246 42.059 0.152 0.000 1.243 48 L HN 0.466 nan 8.230 nan 0.000 0.412 49 S N 2.983 118.801 115.700 0.198 0.000 2.521 49 S HA 0.735 5.205 4.470 -0.000 0.000 0.295 49 S C 0.785 175.454 174.600 0.114 0.000 1.098 49 S CA -0.003 58.300 58.200 0.172 0.000 0.999 49 S CB 1.730 65.032 63.200 0.170 0.000 1.034 49 S HN 0.834 nan 8.310 nan 0.000 0.483 50 A N 3.087 125.962 122.820 0.091 0.000 2.206 50 A HA 0.130 4.450 4.320 -0.000 0.000 0.211 50 A C 1.145 178.761 177.584 0.053 0.000 1.158 50 A CA 0.908 52.984 52.037 0.066 0.000 0.761 50 A CB -0.197 18.837 19.000 0.055 0.000 0.801 50 A HN 0.812 nan 8.150 nan 0.000 0.473 51 D N -1.021 119.412 120.400 0.054 0.000 2.454 51 D HA 0.097 4.737 4.640 -0.000 0.000 0.219 51 D C -0.618 175.703 176.300 0.034 0.000 1.081 51 D CA 0.313 54.335 54.000 0.037 0.000 0.867 51 D CB 0.337 41.153 40.800 0.027 0.000 1.054 51 D HN 0.321 nan 8.370 nan 0.000 0.500 52 D N 0.704 121.131 120.400 0.045 0.000 2.481 52 D HA 0.292 4.932 4.640 -0.000 0.000 0.246 52 D C -2.626 173.699 176.300 0.042 0.000 1.109 52 D CA -2.000 52.024 54.000 0.039 0.000 0.845 52 D CB 2.051 42.875 40.800 0.040 0.000 1.160 52 D HN -0.281 nan 8.370 nan 0.000 0.534 53 P HA -0.035 nan 4.420 nan 0.000 0.260 53 P C -0.397 176.905 177.300 0.004 0.000 1.185 53 P CA -0.173 62.939 63.100 0.020 0.000 0.763 53 P CB 0.583 32.288 31.700 0.008 0.000 0.776 54 V N 5.137 125.060 119.914 0.015 0.000 2.585 54 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 54 V C -0.218 175.826 176.094 -0.084 0.000 1.035 54 V CA 0.389 62.667 62.300 -0.036 0.000 1.084 54 V CB -0.220 31.648 31.823 0.075 0.000 0.953 54 V HN 0.617 nan 8.190 nan 0.000 0.483 55 H N 6.034 124.870 119.070 -0.391 0.000 3.108 55 H HA 0.587 5.143 4.556 -0.000 0.000 0.329 55 H C -1.712 173.195 175.328 -0.702 0.000 0.978 55 H CA -0.567 55.246 56.048 -0.391 0.000 1.413 55 H CB 0.956 30.561 29.762 -0.262 0.000 1.670 55 H HN 0.531 nan 8.280 nan 0.000 0.512 56 F N 3.640 123.129 119.950 -0.768 0.000 2.547 56 F HA 0.326 4.853 4.527 0.000 0.000 0.316 56 F C -0.613 174.567 175.800 -1.034 0.000 1.121 56 F CA -0.721 56.728 58.000 -0.918 0.000 0.911 56 F CB 1.777 40.198 39.000 -0.965 0.000 1.179 56 F HN 0.618 nan 8.300 nan 0.000 0.443 57 H N 3.611 122.177 119.070 -0.840 0.000 2.906 57 H HA 0.555 5.111 4.556 0.000 0.000 0.324 57 H C -1.900 173.194 175.328 -0.389 0.000 0.973 57 H CA -1.631 54.083 56.048 -0.557 0.000 1.321 57 H CB 0.528 30.139 29.762 -0.252 0.000 1.535 57 H HN 0.294 nan 8.280 nan 0.000 0.518 58 F N 4.158 124.013 119.950 -0.159 0.000 2.403 58 F HA 0.389 4.916 4.527 0.000 0.000 0.355 58 F C 0.132 175.773 175.800 -0.266 0.000 1.119 58 F CA -0.903 56.959 58.000 -0.231 0.000 1.007 58 F CB 1.370 40.269 39.000 -0.168 0.000 1.194 58 F HN 0.352 nan 8.300 nan 0.000 0.443 59 K N 2.773 123.061 120.400 -0.186 0.000 2.545 59 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 59 K C -0.268 176.169 176.600 -0.271 0.000 0.948 59 K CA -0.451 55.694 56.287 -0.237 0.000 0.827 59 K CB 0.658 32.922 32.500 -0.393 0.000 1.128 59 K HN 0.693 nan 8.250 nan 0.000 0.429 60 N N 1.471 120.083 118.700 -0.146 0.000 2.754 60 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 60 N C -1.569 173.903 175.510 -0.064 0.000 1.093 60 N CA 1.161 54.128 53.050 -0.138 0.000 0.699 60 N CB -0.447 37.804 38.487 -0.393 0.000 1.016 60 N HN 0.459 nan 8.380 nan 0.000 0.552 61 S N -1.270 114.438 115.700 0.013 0.000 2.634 61 S HA 0.675 5.145 4.470 -0.000 0.000 0.296 61 S C -0.450 174.239 174.600 0.149 0.000 1.104 61 S CA -0.694 57.535 58.200 0.050 0.000 0.920 61 S CB 2.296 65.485 63.200 -0.018 0.000 1.111 61 S HN 0.133 nan 8.310 nan 0.000 0.493 62 S N 0.314 116.113 115.700 0.164 0.000 2.501 62 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 62 S C -0.236 174.411 174.600 0.079 0.000 1.096 62 S CA -0.677 57.695 58.200 0.287 0.000 1.063 62 S CB 0.275 63.711 63.200 0.393 0.000 1.042 62 S HN 0.621 nan 8.310 nan 0.000 0.494 63 L N 2.802 123.997 121.223 -0.046 0.000 3.184 63 L HA 0.430 4.770 4.340 -0.000 0.000 0.283 63 L C 0.777 177.502 176.870 -0.242 0.000 1.218 63 L CA -0.486 54.133 54.840 -0.369 0.000 1.028 63 L CB 0.067 41.545 42.059 -0.967 0.000 1.400 63 L HN 0.711 nan 8.230 nan 0.000 0.591 64 A N 0.842 123.670 122.820 0.013 0.000 2.572 64 A HA 0.308 4.628 4.320 -0.000 0.000 0.256 64 A C 1.546 178.839 177.584 -0.486 0.000 1.041 64 A CA 1.204 53.178 52.037 -0.104 0.000 0.790 64 A CB -0.597 18.330 19.000 -0.122 0.000 0.947 64 A HN 0.762 nan 8.150 nan 0.000 0.518 65 G N 2.258 110.839 108.800 -0.365 0.000 2.205 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 65 G C 0.565 175.256 174.900 -0.348 0.000 0.980 65 G CA 0.458 45.311 45.100 -0.411 0.000 0.632 65 G HN 1.235 nan 8.290 nan 0.000 0.533 66 S N -0.392 115.080 115.700 -0.380 0.000 2.603 66 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 66 S C -0.539 173.856 174.600 -0.342 0.000 1.317 66 S CA 0.038 58.059 58.200 -0.299 0.000 1.012 66 S CB 0.826 63.837 63.200 -0.315 0.000 0.926 66 S HN 0.324 nan 8.310 nan 0.000 0.539 67 Y N 0.880 121.015 120.300 -0.274 0.000 2.338 67 Y HA 0.543 5.093 4.550 -0.000 0.000 0.333 67 Y C -0.698 175.137 175.900 -0.109 0.000 0.968 67 Y CA -0.732 57.190 58.100 -0.297 0.000 1.123 67 Y CB 0.978 39.075 38.460 -0.605 0.000 1.165 67 Y HN 0.356 nan 8.280 nan 0.000 0.452 68 L N 5.094 126.415 121.223 0.163 0.000 2.362 68 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 68 L C -1.040 176.164 176.870 0.557 0.000 0.998 68 L CA -0.516 54.495 54.840 0.285 0.000 0.820 68 L CB 2.215 44.382 42.059 0.179 0.000 1.270 68 L HN 0.569 nan 8.230 nan 0.000 0.415 69 L N 2.827 124.390 121.223 0.567 0.000 2.436 69 L HA 0.950 5.290 4.340 -0.000 0.000 0.268 69 L C 0.202 177.314 176.870 0.403 0.000 0.974 69 L CA 0.125 55.307 54.840 0.571 0.000 0.826 69 L CB 1.702 44.060 42.059 0.500 0.000 1.291 69 L HN 0.774 nan 8.230 nan 0.000 0.406 70 G N 3.704 112.679 108.800 0.292 0.000 2.615 70 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 70 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 70 G C -0.789 174.026 174.900 -0.142 0.000 1.339 70 G CA -0.438 44.709 45.100 0.077 0.000 0.884 70 G HN 0.784 nan 8.290 nan 0.000 0.559 71 R N -0.288 120.164 120.500 -0.080 0.000 2.220 71 R HA 0.503 4.843 4.340 -0.000 0.000 0.340 71 R C -0.505 175.820 176.300 0.041 0.000 1.076 71 R CA -0.280 55.769 56.100 -0.085 0.000 0.920 71 R CB 0.980 31.257 30.300 -0.038 0.000 1.062 71 R HN 0.457 nan 8.270 nan 0.000 0.469 72 V N 3.597 123.540 119.914 0.050 0.000 2.623 72 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 72 V C -0.654 175.567 176.094 0.212 0.000 1.054 72 V CA -1.182 61.239 62.300 0.202 0.000 0.882 72 V CB 2.054 34.103 31.823 0.377 0.000 1.002 72 V HN 0.711 nan 8.190 nan 0.000 0.424 73 N N 3.102 121.921 118.700 0.198 0.000 2.421 73 N HA 0.612 5.352 4.740 -0.000 0.000 0.285 73 N C -0.946 174.652 175.510 0.146 0.000 1.027 73 N CA -0.327 52.821 53.050 0.165 0.000 0.918 73 N CB 2.561 41.162 38.487 0.189 0.000 1.152 73 N HN 0.421 nan 8.380 nan 0.000 0.485 74 V N 3.282 123.290 119.914 0.156 0.000 2.409 74 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 74 V C -0.244 175.850 176.094 0.000 0.000 1.017 74 V CA -0.693 61.674 62.300 0.111 0.000 0.841 74 V CB 1.246 33.154 31.823 0.142 0.000 1.003 74 V HN 0.428 nan 8.190 nan 0.000 0.426 75 L N 4.695 125.917 121.223 -0.001 0.000 2.349 75 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 75 L C 0.385 177.291 176.870 0.060 0.000 0.996 75 L CA -0.810 54.000 54.840 -0.050 0.000 0.825 75 L CB 1.178 43.274 42.059 0.063 0.000 1.243 75 L HN 0.706 nan 8.230 nan 0.000 0.412 76 H N 0.266 119.356 119.070 0.033 0.000 2.713 76 H HA -0.143 4.413 4.556 -0.000 0.000 0.311 76 H C -0.300 175.065 175.328 0.062 0.000 1.175 76 H CA 0.673 56.748 56.048 0.046 0.000 1.143 76 H CB -0.994 28.793 29.762 0.041 0.000 1.434 76 H HN 0.625 nan 8.280 nan 0.000 0.418 77 S N -0.652 115.119 115.700 0.117 0.000 2.599 77 S HA 0.818 5.288 4.470 -0.000 0.000 0.294 77 S C -0.059 174.617 174.600 0.128 0.000 1.094 77 S CA -0.207 58.066 58.200 0.121 0.000 0.931 77 S CB 2.802 66.049 63.200 0.078 0.000 1.093 77 S HN 0.543 nan 8.310 nan 0.000 0.488 78 A N 2.174 125.110 122.820 0.193 0.000 2.311 78 A HA 0.740 5.060 4.320 -0.000 0.000 0.306 78 A C -1.110 176.548 177.584 0.124 0.000 1.189 78 A CA -0.585 51.606 52.037 0.257 0.000 0.791 78 A CB 0.227 19.500 19.000 0.454 0.000 1.172 78 A HN 0.728 nan 8.150 nan 0.000 0.481 79 L N 2.790 124.030 121.223 0.028 0.000 2.298 79 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 79 L C -1.108 175.685 176.870 -0.129 0.000 1.013 79 L CA -0.595 54.165 54.840 -0.133 0.000 0.824 79 L CB 1.325 43.273 42.059 -0.184 0.000 1.221 79 L HN 0.786 nan 8.230 nan 0.000 0.418 80 Y N 4.302 124.382 120.300 -0.366 0.000 2.356 80 Y HA 0.237 4.787 4.550 -0.000 0.000 0.334 80 Y C 0.580 176.221 175.900 -0.432 0.000 0.958 80 Y CA -0.907 56.923 58.100 -0.452 0.000 1.196 80 Y CB 0.781 38.980 38.460 -0.436 0.000 1.137 80 Y HN 0.567 nan 8.280 nan 0.000 0.485 81 K N 2.495 122.361 120.400 -0.889 0.000 2.975 81 K HA -0.205 4.115 4.320 -0.000 0.000 0.257 81 K C -0.170 176.162 176.600 -0.447 0.000 1.005 81 K CA 0.999 56.852 56.287 -0.723 0.000 0.738 81 K CB -1.378 30.559 32.500 -0.937 0.000 1.236 81 K HN 0.573 nan 8.250 nan 0.000 0.483 82 S N 0.068 115.551 115.700 -0.362 0.000 2.669 82 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 82 S C -0.182 174.298 174.600 -0.200 0.000 1.225 82 S CA -0.755 57.279 58.200 -0.276 0.000 0.991 82 S CB 1.537 64.585 63.200 -0.253 0.000 0.987 82 S HN 0.203 nan 8.310 nan 0.000 0.552 83 D N 1.392 121.689 120.400 -0.171 0.000 2.473 83 D HA 0.389 5.029 4.640 -0.000 0.000 0.253 83 D C -0.962 175.289 176.300 -0.081 0.000 1.233 83 D CA -0.472 53.456 54.000 -0.119 0.000 0.908 83 D CB 1.085 41.783 40.800 -0.170 0.000 1.170 83 D HN 0.338 nan 8.370 nan 0.000 0.558 84 I N 2.135 122.694 120.570 -0.018 0.000 2.307 84 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 84 I C 0.590 176.765 176.117 0.097 0.000 1.021 84 I CA -0.460 60.848 61.300 0.014 0.000 1.224 84 I CB 0.854 38.872 38.000 0.030 0.000 1.376 84 I HN 0.248 nan 8.210 nan 0.000 0.470 85 R N 4.007 124.555 120.500 0.081 0.000 2.312 85 R HA 0.409 4.749 4.340 -0.000 0.000 0.310 85 R C 0.781 177.232 176.300 0.251 0.000 1.064 85 R CA -0.250 55.934 56.100 0.140 0.000 0.983 85 R CB 1.546 31.811 30.300 -0.059 0.000 1.139 85 R HN 0.837 nan 8.270 nan 0.000 0.536 86 G N 1.767 110.701 108.800 0.223 0.000 3.518 86 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.273 86 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.273 86 G C 0.620 175.626 174.900 0.177 0.000 1.199 86 G CA -0.333 44.886 45.100 0.198 0.000 0.899 86 G HN 0.584 nan 8.290 nan 0.000 0.533 87 D N -0.282 120.241 120.400 0.205 0.000 2.312 87 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 87 D C 1.373 177.738 176.300 0.107 0.000 0.964 87 D CA 0.608 54.690 54.000 0.136 0.000 0.877 87 D CB 0.055 40.919 40.800 0.107 0.000 0.924 87 D HN 0.438 nan 8.370 nan 0.000 0.515 88 E N -0.265 120.008 120.200 0.122 0.000 2.538 88 E HA 0.219 4.569 4.350 -0.000 0.000 0.207 88 E C 0.184 176.825 176.600 0.068 0.000 1.002 88 E CA -0.354 56.085 56.400 0.065 0.000 0.952 88 E CB 0.652 30.338 29.700 -0.023 0.000 1.031 88 E HN 0.273 nan 8.360 nan 0.000 0.476 89 L N 1.994 123.276 121.223 0.097 0.000 2.461 89 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 89 L C 0.658 177.559 176.870 0.052 0.000 1.197 89 L CA 0.217 55.112 54.840 0.091 0.000 0.836 89 L CB 0.291 42.413 42.059 0.106 0.000 1.105 89 L HN -0.082 nan 8.230 nan 0.000 0.477 90 K N 2.409 122.830 120.400 0.035 0.000 2.180 90 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 90 K C -0.376 176.233 176.600 0.015 0.000 1.014 90 K CA -0.472 55.827 56.287 0.020 0.000 0.913 90 K CB 0.668 33.176 32.500 0.012 0.000 1.008 90 K HN 0.478 nan 8.250 nan 0.000 0.490 91 R N 0.946 121.453 120.500 0.011 0.000 2.787 91 R HA 0.198 4.538 4.340 -0.000 0.000 0.271 91 R C -0.392 175.903 176.300 -0.007 0.000 0.993 91 R CA -0.931 55.171 56.100 0.003 0.000 0.993 91 R CB 1.374 31.681 30.300 0.011 0.000 1.155 91 R HN 0.422 nan 8.270 nan 0.000 0.486 92 K N 0.653 121.044 120.400 -0.015 0.000 2.489 92 K HA 0.004 4.324 4.320 -0.000 0.000 0.278 92 K C 0.536 177.125 176.600 -0.018 0.000 1.000 92 K CA 1.441 57.712 56.287 -0.027 0.000 1.012 92 K CB 0.397 32.886 32.500 -0.019 0.000 0.903 92 K HN 0.816 nan 8.250 nan 0.000 0.485 93 G N 2.659 111.431 108.800 -0.047 0.000 2.254 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 93 G C -0.214 174.744 174.900 0.097 0.000 1.003 93 G CA -0.228 44.880 45.100 0.012 0.000 0.622 93 G HN 0.635 nan 8.290 nan 0.000 0.507 94 Q N 0.649 120.481 119.800 0.054 0.000 2.327 94 Q HA 0.526 4.866 4.340 -0.000 0.000 0.254 94 Q C -0.625 175.407 176.000 0.054 0.000 0.952 94 Q CA -0.070 55.795 55.803 0.104 0.000 0.884 94 Q CB 0.600 29.366 28.738 0.048 0.000 1.224 94 Q HN 0.580 nan 8.270 nan 0.000 0.422 95 H N 0.761 119.829 119.070 -0.003 0.000 2.466 95 H HA 0.230 4.786 4.556 -0.000 0.000 0.338 95 H C -1.233 174.106 175.328 0.019 0.000 1.091 95 H CA -0.641 55.415 56.048 0.014 0.000 1.207 95 H CB 0.615 30.378 29.762 0.001 0.000 1.466 95 H HN 0.488 nan 8.280 nan 0.000 0.493 96 F N 3.685 123.628 119.950 -0.013 0.000 2.495 96 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 96 F C -0.485 175.311 175.800 -0.007 0.000 1.090 96 F CA -0.150 57.823 58.000 -0.045 0.000 1.235 96 F CB 0.361 39.308 39.000 -0.089 0.000 1.119 96 F HN 0.220 nan 8.300 nan 0.000 0.562 97 V N 6.454 126.141 119.914 -0.379 0.000 2.448 97 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 97 V C -0.890 175.068 176.094 -0.226 0.000 1.025 97 V CA -0.767 61.427 62.300 -0.178 0.000 0.859 97 V CB 1.466 33.204 31.823 -0.143 0.000 0.988 97 V HN 0.915 nan 8.190 nan 0.000 0.431 98 C N 4.328 123.622 119.300 -0.009 0.000 2.620 98 C HA 0.502 4.962 4.460 -0.000 0.000 0.356 98 C C -0.104 174.910 174.990 0.041 0.000 1.082 98 C CA -0.625 58.420 59.018 0.045 0.000 1.293 98 C CB -0.348 27.535 27.740 0.239 0.000 1.836 98 C HN 1.051 nan 8.230 nan 0.000 0.453 99 D N 3.891 124.299 120.400 0.013 0.000 2.751 99 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 99 D C 1.151 177.457 176.300 0.011 0.000 1.149 99 D CA 2.527 56.535 54.000 0.012 0.000 0.682 99 D CB -1.204 39.609 40.800 0.021 0.000 1.068 99 D HN 1.791 nan 8.370 nan 0.000 0.429 100 G N -1.848 106.953 108.800 0.003 0.000 2.157 100 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.248 100 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.248 100 G C 0.513 175.419 174.900 0.010 0.000 0.979 100 G CA 0.741 45.841 45.100 -0.000 0.000 0.650 100 G HN 0.438 nan 8.290 nan 0.000 0.529 104 P HA 0.259 nan 4.420 nan 0.000 0.276 104 P C -0.274 176.816 177.300 -0.350 0.000 1.230 104 P CA -0.466 62.338 63.100 -0.493 0.000 0.776 104 P CB 0.998 32.442 31.700 -0.428 0.000 0.888 105 L N 4.143 125.173 121.223 -0.322 0.000 2.461 105 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 105 L C 1.978 178.742 176.870 -0.177 0.000 1.197 105 L CA 0.649 55.340 54.840 -0.248 0.000 0.836 105 L CB -0.613 41.361 42.059 -0.141 0.000 1.105 105 L HN 0.436 nan 8.230 nan 0.000 0.477 106 H N 0.445 119.466 119.070 -0.082 0.000 2.525 106 H HA 0.276 4.832 4.556 -0.000 0.000 0.275 106 H C -0.370 174.922 175.328 -0.061 0.000 0.984 106 H CA 0.359 56.367 56.048 -0.067 0.000 1.264 106 H CB 0.482 30.209 29.762 -0.059 0.000 1.432 106 H HN 0.520 nan 8.280 nan 0.000 0.549 107 D N -0.002 120.428 120.400 0.051 0.000 2.653 107 D HA 0.028 4.668 4.640 -0.000 0.000 0.258 107 D C -0.956 175.329 176.300 -0.025 0.000 1.252 107 D CA -0.610 53.391 54.000 0.002 0.000 0.777 107 D CB 1.938 42.734 40.800 -0.007 0.000 1.339 107 D HN -0.111 nan 8.370 nan 0.000 0.422 108 D N 1.401 121.779 120.400 -0.036 0.000 2.648 108 D HA -0.046 4.594 4.640 -0.000 0.000 0.229 108 D C 0.451 176.730 176.300 -0.036 0.000 1.119 108 D CA 0.925 54.902 54.000 -0.038 0.000 0.850 108 D CB 0.498 41.266 40.800 -0.053 0.000 1.169 108 D HN 0.257 nan 8.370 nan 0.000 0.489 109 E N 0.957 121.150 120.200 -0.012 0.000 2.413 109 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 109 E C -0.492 176.118 176.600 0.017 0.000 1.015 109 E CA -0.486 55.922 56.400 0.012 0.000 0.916 109 E CB 0.650 30.374 29.700 0.040 0.000 0.947 109 E HN 0.268 nan 8.360 nan 0.000 0.440 110 V N 1.744 121.678 119.914 0.034 0.000 2.914 110 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 110 V C -0.188 175.966 176.094 0.100 0.000 1.084 110 V CA -1.037 61.288 62.300 0.040 0.000 0.963 110 V CB 1.503 33.321 31.823 -0.009 0.000 1.025 110 V HN 0.580 nan 8.190 nan 0.000 0.432 111 I N 2.226 122.844 120.570 0.081 0.000 2.395 111 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 111 I C 0.092 176.230 176.117 0.035 0.000 1.023 111 I CA 0.274 61.580 61.300 0.011 0.000 1.350 111 I CB 1.657 39.593 38.000 -0.106 0.000 1.409 111 I HN 0.773 nan 8.210 nan 0.000 0.507 112 T N 7.304 121.873 114.554 0.026 0.000 2.892 112 T HA 0.532 4.882 4.350 -0.000 0.000 0.311 112 T C -0.208 174.510 174.700 0.029 0.000 1.033 112 T CA -0.343 61.791 62.100 0.056 0.000 0.991 112 T CB 0.561 69.478 68.868 0.082 0.000 0.981 112 T HN 0.236 nan 8.240 nan 0.000 0.457 113 I N 3.234 123.820 120.570 0.027 0.000 2.359 113 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 113 I C 0.112 176.261 176.117 0.053 0.000 0.987 113 I CA -0.674 60.636 61.300 0.017 0.000 1.225 113 I CB 1.443 39.438 38.000 -0.009 0.000 1.366 113 I HN 0.321 nan 8.210 nan 0.000 0.466 114 K N 5.746 126.186 120.400 0.065 0.000 2.565 114 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 114 K C -1.067 175.594 176.600 0.101 0.000 0.956 114 K CA -0.488 55.857 56.287 0.097 0.000 0.809 114 K CB 1.217 33.775 32.500 0.096 0.000 1.267 114 K HN 0.638 nan 8.250 nan 0.000 0.438 115 D N 1.657 122.135 120.400 0.130 0.000 2.708 115 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 115 D C -1.048 175.323 176.300 0.117 0.000 1.146 115 D CA 1.307 55.379 54.000 0.120 0.000 0.662 115 D CB -0.740 40.108 40.800 0.080 0.000 1.059 115 D HN 0.432 nan 8.370 nan 0.000 0.428 116 S N -0.402 115.375 115.700 0.128 0.000 2.599 116 S HA 0.705 5.175 4.470 -0.000 0.000 0.294 116 S C -0.599 174.126 174.600 0.208 0.000 1.094 116 S CA -0.787 57.498 58.200 0.141 0.000 0.931 116 S CB 2.362 65.610 63.200 0.079 0.000 1.093 116 S HN 0.232 nan 8.310 nan 0.000 0.488 117 F N 2.626 122.609 119.950 0.055 0.000 2.445 117 F HA 0.579 5.106 4.527 -0.000 0.000 0.348 117 F C -1.508 174.312 175.800 0.034 0.000 1.125 117 F CA -0.808 57.231 58.000 0.064 0.000 0.983 117 F CB 0.412 39.466 39.000 0.091 0.000 1.198 117 F HN 0.359 nan 8.300 nan 0.000 0.436 118 L N 5.987 126.895 121.223 -0.525 0.000 2.294 118 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 118 L C -0.557 175.903 176.870 -0.682 0.000 1.015 118 L CA -0.733 53.817 54.840 -0.484 0.000 0.831 118 L CB 1.234 43.130 42.059 -0.271 0.000 1.217 118 L HN 0.535 nan 8.230 nan 0.000 0.420 119 N N 4.383 122.706 118.700 -0.628 0.000 2.457 119 N HA 0.163 4.903 4.740 -0.000 0.000 0.250 119 N C -0.174 175.147 175.510 -0.316 0.000 0.982 119 N CA -0.278 52.534 53.050 -0.397 0.000 0.941 119 N CB 0.746 39.110 38.487 -0.204 0.000 1.120 119 N HN 0.450 nan 8.380 nan 0.000 0.505 120 K N 0.699 120.892 120.400 -0.346 0.000 3.071 120 K HA -0.161 4.159 4.320 -0.000 0.000 0.262 120 K C -0.659 175.666 176.600 -0.458 0.000 0.977 120 K CA 0.756 56.752 56.287 -0.485 0.000 0.721 120 K CB -1.465 30.602 32.500 -0.723 0.000 1.293 120 K HN 0.534 nan 8.250 nan 0.000 0.475 121 T N 0.752 115.110 114.554 -0.326 0.000 2.902 121 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 121 T C -0.451 174.137 174.700 -0.187 0.000 1.009 121 T CA -0.758 61.198 62.100 -0.239 0.000 1.051 121 T CB 1.390 70.131 68.868 -0.211 0.000 0.999 121 T HN 0.190 nan 8.240 nan 0.000 0.474 122 L N 4.328 125.472 121.223 -0.131 0.000 2.287 122 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 122 L C -1.038 175.803 176.870 -0.050 0.000 1.022 122 L CA -0.457 54.319 54.840 -0.106 0.000 0.814 122 L CB 1.024 43.018 42.059 -0.108 0.000 1.217 122 L HN 0.408 nan 8.230 nan 0.000 0.420 123 V N 5.841 125.727 119.914 -0.047 0.000 2.384 123 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 123 V C -0.241 175.926 176.094 0.123 0.000 1.020 123 V CA -0.484 61.822 62.300 0.009 0.000 0.850 123 V CB 1.070 32.823 31.823 -0.117 0.000 0.987 123 V HN 0.897 nan 8.190 nan 0.000 0.436 124 H N 2.113 121.244 119.070 0.101 0.000 2.947 124 H HA 0.537 5.093 4.556 -0.000 0.000 0.290 124 H C 0.548 175.942 175.328 0.110 0.000 1.430 124 H CA 0.205 56.327 56.048 0.124 0.000 1.189 124 H CB 2.180 32.017 29.762 0.126 0.000 1.875 124 H HN 0.810 nan 8.280 nan 0.000 0.568 125 S N 0.046 115.621 115.700 -0.209 0.000 3.236 125 S HA -0.333 4.137 4.470 -0.000 0.000 0.629 125 S C -0.349 174.283 174.600 0.053 0.000 2.873 125 S CA 1.862 59.909 58.200 -0.256 0.000 3.603 125 S CB -1.289 61.561 63.200 -0.583 0.000 0.287 125 S HN 1.101 nan 8.310 nan 0.000 1.458 126 N N -0.466 118.200 118.700 -0.057 0.000 3.344 126 N HA 0.523 5.263 4.740 -0.000 0.000 0.296 126 N C -1.159 174.098 175.510 -0.421 0.000 1.571 126 N CA -0.012 52.946 53.050 -0.153 0.000 0.844 126 N CB 1.304 39.774 38.487 -0.028 0.000 1.718 126 N HN 0.785 nan 8.380 nan 0.000 0.589 127 S N -1.260 114.224 115.700 -0.360 0.000 2.505 127 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 127 S C -0.591 173.952 174.600 -0.096 0.000 1.274 127 S CA -0.043 58.000 58.200 -0.262 0.000 1.053 127 S CB -0.418 62.717 63.200 -0.109 0.000 0.919 127 S HN 0.594 nan 8.310 nan 0.000 0.490 128 H N 2.037 121.083 119.070 -0.040 0.000 2.672 128 H HA 0.377 4.933 4.556 0.000 0.000 0.277 128 H C -0.589 174.872 175.328 0.221 0.000 1.074 128 H CA -0.329 55.790 56.048 0.119 0.000 1.173 128 H CB 0.380 30.131 29.762 -0.019 0.000 1.558 128 H HN 0.474 nan 8.280 nan 0.000 0.539 129 D N 1.417 121.913 120.400 0.160 0.000 2.329 129 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 129 D C -1.752 174.416 176.300 -0.220 0.000 1.088 129 D CA -2.323 51.693 54.000 0.027 0.000 0.835 129 D CB 1.946 42.734 40.800 -0.020 0.000 1.078 129 D HN 0.084 nan 8.370 nan 0.000 0.495 130 P HA -0.076 nan 4.420 nan 0.000 0.239 130 P C 0.887 177.959 177.300 -0.380 0.000 1.184 130 P CA 0.433 63.148 63.100 -0.643 0.000 0.760 130 P CB 0.645 32.196 31.700 -0.247 0.000 0.884 131 E N 0.300 120.368 120.200 -0.220 0.000 2.150 131 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 131 E C 0.570 177.078 176.600 -0.154 0.000 0.985 131 E CA 0.787 57.101 56.400 -0.143 0.000 0.814 131 E CB -0.198 29.452 29.700 -0.084 0.000 0.752 131 E HN -0.020 nan 8.360 nan 0.000 0.466 132 S N -0.553 115.030 115.700 -0.195 0.000 2.317 132 S HA 0.274 4.744 4.470 -0.000 0.000 0.144 132 S C -2.396 172.080 174.600 -0.206 0.000 1.660 132 S CA -1.127 56.984 58.200 -0.148 0.000 1.273 132 S CB 0.591 63.758 63.200 -0.055 0.000 1.330 132 S HN 0.007 nan 8.310 nan 0.000 0.395 133 P HA 0.114 nan 4.420 nan 0.000 0.227 133 P C 0.470 177.694 177.300 -0.126 0.000 1.161 133 P CA 0.732 63.618 63.100 -0.357 0.000 0.788 133 P CB 0.199 31.555 31.700 -0.574 0.000 0.822 134 E N -0.605 119.532 120.200 -0.105 0.000 2.463 134 E HA 0.139 4.489 4.350 -0.000 0.000 0.193 134 E C 0.190 176.794 176.600 0.006 0.000 1.041 134 E CA 0.125 56.499 56.400 -0.043 0.000 0.879 134 E CB 0.305 29.979 29.700 -0.043 0.000 0.997 134 E HN 0.280 nan 8.360 nan 0.000 0.478 135 E N 0.469 120.683 120.200 0.024 0.000 2.313 135 E HA 0.130 4.480 4.350 -0.000 0.000 0.280 135 E C -1.489 175.208 176.600 0.162 0.000 0.898 135 E CA -0.602 55.849 56.400 0.085 0.000 0.803 135 E CB 0.816 30.552 29.700 0.062 0.000 1.286 135 E HN -0.054 nan 8.360 nan 0.000 0.401 136 F N 4.274 124.238 119.950 0.023 0.000 2.406 136 F HA 0.346 4.873 4.527 -0.000 0.000 0.358 136 F C -0.581 175.245 175.800 0.044 0.000 1.161 136 F CA -0.343 57.680 58.000 0.038 0.000 1.185 136 F CB 0.382 39.409 39.000 0.046 0.000 1.421 136 F HN 0.174 nan 8.300 nan 0.000 0.576 137 T N 7.714 122.514 114.554 0.410 0.000 2.767 137 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 137 T C 0.109 174.925 174.700 0.193 0.000 0.963 137 T CA -0.164 62.061 62.100 0.208 0.000 1.019 137 T CB 0.594 69.550 68.868 0.147 0.000 0.923 137 T HN 0.357 nan 8.240 nan 0.000 0.468 138 I N 5.539 126.157 120.570 0.080 0.000 2.420 138 I HA 0.472 4.642 4.170 -0.000 0.000 0.282 138 I C 0.149 176.298 176.117 0.053 0.000 1.019 138 I CA -0.782 60.550 61.300 0.054 0.000 1.130 138 I CB 0.860 38.844 38.000 -0.027 0.000 1.262 138 I HN 0.518 nan 8.210 nan 0.000 0.454 139 R N 4.480 125.020 120.500 0.066 0.000 2.725 139 R HA 0.528 4.868 4.340 -0.000 0.000 0.277 139 R C -0.656 175.680 176.300 0.059 0.000 0.987 139 R CA -0.853 55.286 56.100 0.065 0.000 0.901 139 R CB 1.084 31.425 30.300 0.069 0.000 1.207 139 R HN 0.484 nan 8.270 nan 0.000 0.463 140 N N 0.144 118.882 118.700 0.063 0.000 2.716 140 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 140 N C -1.221 174.331 175.510 0.070 0.000 1.033 140 N CA 1.699 54.786 53.050 0.062 0.000 0.727 140 N CB -1.043 37.467 38.487 0.038 0.000 0.950 140 N HN 0.760 nan 8.380 nan 0.000 0.541 141 T N -0.276 114.327 114.554 0.082 0.000 2.863 141 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 141 T C 0.141 174.910 174.700 0.116 0.000 1.009 141 T CA -0.502 61.646 62.100 0.080 0.000 0.989 141 T CB 2.853 71.746 68.868 0.042 0.000 1.004 141 T HN -0.097 nan 8.240 nan 0.000 0.455 142 V N 2.320 122.313 119.914 0.132 0.000 2.448 142 V HA 0.859 4.979 4.120 -0.000 0.000 0.295 142 V C 0.055 176.111 176.094 -0.063 0.000 1.025 142 V CA -0.445 61.964 62.300 0.181 0.000 0.859 142 V CB 1.215 33.261 31.823 0.371 0.000 0.988 142 V HN 1.133 nan 8.190 nan 0.000 0.431 146 Y N -1.123 118.953 120.300 -0.373 0.000 4.841 146 Y HA -0.119 4.431 4.550 -0.000 0.000 0.242 146 Y C 0.863 176.513 175.900 -0.417 0.000 1.002 146 Y CA 0.379 58.139 58.100 -0.568 0.000 2.011 146 Y CB -2.264 35.419 38.460 -1.294 0.000 1.554 146 Y HN 0.648 nan 8.280 nan 0.000 0.618 147 A N 0.901 123.611 122.820 -0.182 0.000 2.466 147 A HA 0.449 4.769 4.320 -0.000 0.000 0.238 147 A C 0.497 178.055 177.584 -0.044 0.000 1.074 147 A CA -0.037 51.954 52.037 -0.076 0.000 0.774 147 A CB 0.211 19.148 19.000 -0.105 0.000 1.015 147 A HN 0.344 nan 8.150 nan 0.000 0.498 148 N N 1.128 119.829 118.700 0.001 0.000 2.407 148 N HA 0.404 5.144 4.740 -0.000 0.000 0.277 148 N C -1.282 174.231 175.510 0.005 0.000 0.995 148 N CA -0.091 52.969 53.050 0.017 0.000 0.903 148 N CB 1.557 40.048 38.487 0.007 0.000 1.218 148 N HN 0.533 nan 8.380 nan 0.000 0.487 149 I N 2.491 123.091 120.570 0.049 0.000 2.347 149 I HA 0.096 4.266 4.170 -0.000 0.000 0.283 149 I C 0.054 176.309 176.117 0.230 0.000 1.058 149 I CA -0.373 60.988 61.300 0.101 0.000 1.202 149 I CB 0.472 38.522 38.000 0.084 0.000 1.386 149 I HN 0.329 nan 8.210 nan 0.000 0.475 150 H N 6.333 125.455 119.070 0.087 0.000 2.691 150 H HA 0.233 4.789 4.556 0.000 0.000 0.281 150 H C 0.814 176.181 175.328 0.065 0.000 1.121 150 H CA 0.148 56.284 56.048 0.146 0.000 1.254 150 H CB 1.211 31.050 29.762 0.129 0.000 1.390 150 H HN 0.880 nan 8.280 nan 0.000 0.491 151 G N 4.221 112.918 108.800 -0.173 0.000 2.249 151 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 151 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 151 G C -0.464 174.247 174.900 -0.316 0.000 1.036 151 G CA 0.660 45.548 45.100 -0.352 0.000 0.824 151 G HN 0.545 nan 8.290 nan 0.000 0.504 152 S N -0.179 115.403 115.700 -0.198 0.000 2.733 152 S HA 0.547 5.017 4.470 -0.000 0.000 0.307 152 S C 0.112 174.775 174.600 0.106 0.000 1.127 152 S CA -0.750 57.413 58.200 -0.061 0.000 1.097 152 S CB 1.440 64.640 63.200 -0.001 0.000 1.003 152 S HN 0.406 nan 8.310 nan 0.000 0.477 153 L N 3.428 124.670 121.223 0.031 0.000 2.601 153 L HA 0.179 4.519 4.340 -0.000 0.000 0.277 153 L C 0.612 177.569 176.870 0.145 0.000 1.219 153 L CA 1.244 56.181 54.840 0.161 0.000 0.915 153 L CB -0.150 41.962 42.059 0.089 0.000 1.160 153 L HN 0.589 nan 8.230 nan 0.000 0.494 154 T N 4.376 119.030 114.554 0.168 0.000 2.881 154 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 154 T C -0.828 173.928 174.700 0.093 0.000 1.000 154 T CA -0.777 61.388 62.100 0.107 0.000 0.978 154 T CB 1.679 70.598 68.868 0.086 0.000 0.997 154 T HN 0.645 nan 8.240 nan 0.000 0.443 155 E N 1.254 121.497 120.200 0.071 0.000 2.311 155 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 155 E C 0.194 176.769 176.600 -0.041 0.000 0.905 155 E CA -1.233 55.193 56.400 0.043 0.000 0.778 155 E CB 1.334 31.089 29.700 0.091 0.000 1.240 155 E HN 0.839 nan 8.360 nan 0.000 0.410 156 G N 2.356 111.140 108.800 -0.026 0.000 2.246 156 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 156 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 156 G C -0.376 174.509 174.900 -0.025 0.000 1.055 156 G CA 0.548 45.618 45.100 -0.050 0.000 0.851 156 G HN 0.559 nan 8.290 nan 0.000 0.500 157 S N -1.361 114.352 115.700 0.022 0.000 2.667 157 S HA 0.811 5.281 4.470 -0.000 0.000 0.292 157 S C -1.003 173.660 174.600 0.106 0.000 1.126 157 S CA -0.712 57.515 58.200 0.044 0.000 0.881 157 S CB 2.210 65.419 63.200 0.015 0.000 1.132 157 S HN 0.877 nan 8.310 nan 0.000 0.492 158 F N 2.524 122.426 119.950 -0.081 0.000 2.477 158 F HA 0.626 5.153 4.527 -0.000 0.000 0.335 158 F C -1.480 174.258 175.800 -0.103 0.000 1.130 158 F CA -0.830 57.110 58.000 -0.099 0.000 0.948 158 F CB 0.631 39.503 39.000 -0.213 0.000 1.154 158 F HN 0.291 nan 8.300 nan 0.000 0.439 159 I N 6.034 126.187 120.570 -0.695 0.000 2.382 159 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 159 I C 0.754 176.466 176.117 -0.676 0.000 1.007 159 I CA -0.516 60.500 61.300 -0.474 0.000 1.142 159 I CB 0.684 38.542 38.000 -0.236 0.000 1.289 159 I HN 0.704 nan 8.210 nan 0.000 0.453 160 G N 3.702 112.268 108.800 -0.390 0.000 2.667 160 G HA2 0.169 4.129 3.960 -0.000 0.000 0.250 160 G HA3 0.169 4.129 3.960 -0.000 0.000 0.250 160 G C 0.120 175.061 174.900 0.068 0.000 1.212 160 G CA -0.267 44.775 45.100 -0.098 0.000 0.874 160 G HN 0.572 nan 8.290 nan 0.000 0.561 161 S N -0.871 114.966 115.700 0.229 0.000 2.546 161 S HA 0.127 4.597 4.470 -0.000 0.000 0.290 161 S C 0.555 175.446 174.600 0.484 0.000 1.290 161 S CA 0.048 58.418 58.200 0.282 0.000 1.069 161 S CB -0.627 62.792 63.200 0.364 0.000 0.846 161 S HN 0.757 nan 8.310 nan 0.000 0.495 162 F N 0.402 120.512 119.950 0.267 0.000 3.048 162 F HA -0.284 4.243 4.527 0.000 0.000 0.287 162 F C 0.876 176.830 175.800 0.256 0.000 0.796 162 F CA 0.694 58.868 58.000 0.290 0.000 1.111 162 F CB -2.063 37.178 39.000 0.402 0.000 1.320 162 F HN 0.676 nan 8.300 nan 0.000 0.430 163 A N -0.129 122.887 122.820 0.326 0.000 2.322 163 A HA 0.721 5.041 4.320 -0.000 0.000 0.269 163 A C 0.548 178.235 177.584 0.172 0.000 1.094 163 A CA 0.451 52.650 52.037 0.269 0.000 0.807 163 A CB 0.553 19.644 19.000 0.151 0.000 1.047 163 A HN 0.197 nan 8.150 nan 0.000 0.487 164 T N 1.171 115.799 114.554 0.122 0.000 2.879 164 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 164 T C -0.565 173.994 174.700 -0.234 0.000 0.993 164 T CA -0.352 61.720 62.100 -0.047 0.000 0.975 164 T CB 1.098 69.966 68.868 -0.000 0.000 0.981 164 T HN 1.201 nan 8.240 nan 0.000 0.439 165 V N 0.437 120.226 119.914 -0.209 0.000 2.384 165 V HA 0.795 4.915 4.120 -0.000 0.000 0.287 165 V C -0.957 175.010 176.094 -0.211 0.000 1.020 165 V CA -0.734 61.426 62.300 -0.232 0.000 0.850 165 V CB 1.537 33.287 31.823 -0.122 0.000 0.987 165 V HN 0.775 nan 8.190 nan 0.000 0.436 166 D N 4.782 125.004 120.400 -0.296 0.000 2.505 166 D HA 0.545 5.185 4.640 -0.000 0.000 0.250 166 D C 0.471 176.688 176.300 -0.137 0.000 1.164 166 D CA -0.514 53.391 54.000 -0.159 0.000 0.870 166 D CB 1.156 41.855 40.800 -0.168 0.000 1.160 166 D HN 0.740 nan 8.370 nan 0.000 0.549 167 L N 1.492 122.635 121.223 -0.134 0.000 3.843 167 L HA -0.246 4.094 4.340 -0.000 0.000 0.411 167 L C -0.476 176.280 176.870 -0.190 0.000 1.205 167 L CA 0.500 55.164 54.840 -0.294 0.000 0.945 167 L CB -2.118 39.747 42.059 -0.323 0.000 1.929 167 L HN 0.260 nan 8.230 nan 0.000 0.934 168 S N -1.329 114.284 115.700 -0.145 0.000 2.570 168 S HA 0.587 5.057 4.470 -0.000 0.000 0.286 168 S C 0.149 174.709 174.600 -0.067 0.000 1.099 168 S CA -0.541 57.590 58.200 -0.114 0.000 0.913 168 S CB 2.410 65.515 63.200 -0.158 0.000 1.085 168 S HN 0.129 nan 8.310 nan 0.000 0.480 169 T N 3.277 117.805 114.554 -0.043 0.000 2.728 169 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 169 T C -0.283 174.424 174.700 0.013 0.000 0.940 169 T CA -0.326 61.773 62.100 -0.002 0.000 1.013 169 T CB -0.082 68.789 68.868 0.005 0.000 0.912 169 T HN 0.319 nan 8.240 nan 0.000 0.484 170 I N 4.113 124.708 120.570 0.041 0.000 2.339 170 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 170 I C -0.093 176.093 176.117 0.115 0.000 0.994 170 I CA -0.583 60.749 61.300 0.052 0.000 1.191 170 I CB 0.949 38.960 38.000 0.019 0.000 1.343 170 I HN 0.724 nan 8.210 nan 0.000 0.458 171 H N 7.022 126.100 119.070 0.014 0.000 2.906 171 H HA 0.357 4.913 4.556 -0.000 0.000 0.324 171 H C -0.192 175.159 175.328 0.038 0.000 0.973 171 H CA -0.156 55.909 56.048 0.028 0.000 1.321 171 H CB 0.634 30.410 29.762 0.024 0.000 1.535 171 H HN 0.509 nan 8.280 nan 0.000 0.518 172 N N 2.437 120.964 118.700 -0.289 0.000 2.727 172 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 172 N C -1.094 174.399 175.510 -0.028 0.000 1.048 172 N CA 1.411 54.351 53.050 -0.183 0.000 0.714 172 N CB -1.231 37.111 38.487 -0.242 0.000 0.959 172 N HN 0.454 nan 8.380 nan 0.000 0.544 173 S N -0.905 114.790 115.700 -0.008 0.000 2.568 173 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 173 S C 0.049 174.640 174.600 -0.016 0.000 1.089 173 S CA -0.753 57.453 58.200 0.010 0.000 0.945 173 S CB 2.896 66.119 63.200 0.038 0.000 1.077 173 S HN 0.015 nan 8.310 nan 0.000 0.485 174 V N 2.584 122.463 119.914 -0.057 0.000 2.370 174 V HA 0.472 4.592 4.120 -0.000 0.000 0.283 174 V C -0.671 175.408 176.094 -0.026 0.000 1.023 174 V CA -0.561 61.662 62.300 -0.128 0.000 0.857 174 V CB 1.360 32.917 31.823 -0.443 0.000 0.985 174 V HN 0.665 nan 8.190 nan 0.000 0.443 175 V N 6.426 126.359 119.914 0.032 0.000 2.326 175 V HA 0.474 4.594 4.120 -0.000 0.000 0.281 175 V C 0.386 176.544 176.094 0.106 0.000 1.015 175 V CA -0.722 61.611 62.300 0.056 0.000 0.823 175 V CB 1.130 32.967 31.823 0.023 0.000 1.009 175 V HN 0.824 nan 8.190 nan 0.000 0.436 176 R N 2.464 123.039 120.500 0.125 0.000 2.531 176 R HA 0.460 4.800 4.340 -0.000 0.000 0.260 176 R C -0.370 176.050 176.300 0.199 0.000 1.144 176 R CA -0.715 55.502 56.100 0.196 0.000 1.171 176 R CB 0.741 31.105 30.300 0.108 0.000 1.199 176 R HN 0.748 nan 8.270 nan 0.000 0.594 177 Y N -0.945 119.535 120.300 0.300 0.000 2.712 177 Y HA 0.015 4.565 4.550 -0.000 0.000 0.333 177 Y C 0.414 176.568 175.900 0.423 0.000 1.225 177 Y CA -0.958 57.346 58.100 0.340 0.000 1.499 177 Y CB -0.061 38.598 38.460 0.332 0.000 1.288 177 Y HN 0.687 nan 8.280 nan 0.000 0.575 178 F N 0.970 121.180 119.950 0.434 0.000 3.034 178 F HA -0.314 4.213 4.527 0.000 0.000 0.286 178 F C -0.058 176.044 175.800 0.504 0.000 0.804 178 F CA 0.781 59.026 58.000 0.408 0.000 1.161 178 F CB -1.556 37.584 39.000 0.232 0.000 1.317 178 F HN 0.629 nan 8.300 nan 0.000 0.453 179 S N 0.048 115.952 115.700 0.340 0.000 2.562 179 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 179 S C -0.832 173.788 174.600 0.033 0.000 1.281 179 S CA -0.174 58.146 58.200 0.200 0.000 1.045 179 S CB 1.420 64.724 63.200 0.174 0.000 0.962 179 S HN 0.285 nan 8.310 nan 0.000 0.503 180 Y N 2.584 122.736 120.300 -0.247 0.000 2.331 180 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 180 Y C -1.214 174.655 175.900 -0.052 0.000 0.960 180 Y CA -0.665 57.212 58.100 -0.372 0.000 1.130 180 Y CB 0.834 38.868 38.460 -0.710 0.000 1.164 180 Y HN 0.357 nan 8.280 nan 0.000 0.458 181 V N 6.940 126.431 119.914 -0.705 0.000 2.483 181 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 181 V C -0.924 174.732 176.094 -0.730 0.000 1.027 181 V CA -0.665 61.341 62.300 -0.489 0.000 0.855 181 V CB 1.668 33.356 31.823 -0.224 0.000 0.995 181 V HN 0.771 nan 8.190 nan 0.000 0.424 182 Q N 3.125 122.624 119.800 -0.501 0.000 2.695 182 Q HA 0.371 4.711 4.340 -0.000 0.000 0.246 182 Q C 0.007 175.860 176.000 -0.244 0.000 0.961 182 Q CA -0.008 55.610 55.803 -0.309 0.000 0.708 182 Q CB 1.512 30.189 28.738 -0.102 0.000 1.282 182 Q HN 0.932 nan 8.270 nan 0.000 0.482 183 T N -1.276 113.093 114.554 -0.308 0.000 3.144 183 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 183 T C 1.100 175.660 174.700 -0.232 0.000 0.966 183 T CA 0.558 62.440 62.100 -0.363 0.000 0.907 183 T CB 0.913 69.382 68.868 -0.665 0.000 1.152 183 T HN 0.698 nan 8.240 nan 0.000 0.532 184 G N 2.314 111.015 108.800 -0.165 0.000 3.444 184 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 184 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 184 G C -0.057 174.786 174.900 -0.095 0.000 1.358 184 G CA 0.522 45.560 45.100 -0.104 0.000 0.880 184 G HN 1.144 nan 8.290 nan 0.000 0.555 185 E N -0.952 119.178 120.200 -0.117 0.000 2.390 185 E HA 0.726 5.076 4.350 -0.000 0.000 0.277 185 E C -1.635 174.897 176.600 -0.112 0.000 0.939 185 E CA -1.171 55.176 56.400 -0.088 0.000 0.769 185 E CB 2.262 31.928 29.700 -0.057 0.000 1.251 185 E HN 0.782 nan 8.360 nan 0.000 0.450 186 L N 2.299 123.487 121.223 -0.059 0.000 2.471 186 L HA 0.385 4.725 4.340 -0.000 0.000 0.263 186 L C -1.913 174.988 176.870 0.051 0.000 0.985 186 L CA -0.496 54.322 54.840 -0.037 0.000 0.868 186 L CB 1.738 43.762 42.059 -0.058 0.000 1.203 186 L HN 0.547 nan 8.230 nan 0.000 0.429 187 V N 4.281 124.236 119.914 0.069 0.000 2.350 187 V HA 0.630 4.750 4.120 -0.000 0.000 0.285 187 V C 1.047 177.219 176.094 0.131 0.000 1.014 187 V CA 0.014 62.393 62.300 0.132 0.000 0.831 187 V CB 1.031 32.901 31.823 0.078 0.000 1.000 187 V HN 0.902 nan 8.190 nan 0.000 0.433 188 G N 3.599 112.487 108.800 0.147 0.000 2.198 188 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 188 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 188 G C 0.133 175.091 174.900 0.097 0.000 1.025 188 G CA 0.051 45.223 45.100 0.120 0.000 0.769 188 G HN 0.491 nan 8.290 nan 0.000 0.507 189 K N -0.819 119.639 120.400 0.097 0.000 2.123 189 K HA 0.676 4.996 4.320 -0.000 0.000 0.248 189 K C -0.123 176.521 176.600 0.073 0.000 0.969 189 K CA -0.971 55.379 56.287 0.106 0.000 0.882 189 K CB 1.779 34.384 32.500 0.175 0.000 1.080 189 K HN 0.332 nan 8.250 nan 0.000 0.441 190 C N 2.094 121.434 119.300 0.067 0.000 2.321 190 C HA 0.420 4.880 4.460 -0.000 0.000 0.323 190 C C -0.611 174.409 174.990 0.050 0.000 1.191 190 C CA -0.553 58.484 59.018 0.032 0.000 1.455 190 C CB -0.406 27.345 27.740 0.019 0.000 2.083 190 C HN 0.416 nan 8.230 nan 0.000 0.442 191 V N 7.669 127.626 119.914 0.072 0.000 2.364 191 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 191 V C 0.437 176.568 176.094 0.063 0.000 1.036 191 V CA -0.149 62.211 62.300 0.100 0.000 0.880 191 V CB 0.932 32.872 31.823 0.196 0.000 0.991 191 V HN 0.769 nan 8.190 nan 0.000 0.460 192 E N 5.763 125.990 120.200 0.044 0.000 2.397 192 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 192 E C -2.347 174.251 176.600 -0.003 0.000 1.231 192 E CA -1.959 54.453 56.400 0.021 0.000 0.954 192 E CB 0.242 29.952 29.700 0.017 0.000 1.024 192 E HN 0.386 nan 8.360 nan 0.000 0.481 193 P HA 0.064 nan 4.420 nan 0.000 0.269 193 P C 0.308 177.609 177.300 0.000 0.000 1.209 193 P CA 0.679 63.623 63.100 -0.260 0.000 0.776 193 P CB 0.350 31.552 31.700 -0.830 0.000 0.876 194 G N 0.236 109.131 108.800 0.159 0.000 2.179 194 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 194 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 194 G C -0.118 175.052 174.900 0.451 0.000 1.010 194 G CA -0.283 45.070 45.100 0.421 0.000 0.736 194 G HN 0.510 nan 8.290 nan 0.000 0.513 195 Q N -0.506 119.470 119.800 0.294 0.000 2.243 195 Q HA 0.653 4.993 4.340 -0.000 0.000 0.252 195 Q C 0.492 176.672 176.000 0.301 0.000 0.909 195 Q CA -0.240 55.708 55.803 0.240 0.000 0.922 195 Q CB 1.608 30.498 28.738 0.253 0.000 1.215 195 Q HN 0.505 nan 8.270 nan 0.000 0.427 196 I N 1.993 122.729 120.570 0.276 0.000 2.382 196 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 196 I C -1.043 175.422 176.117 0.580 0.000 1.002 196 I CA -0.647 60.914 61.300 0.435 0.000 1.135 196 I CB 1.193 39.489 38.000 0.494 0.000 1.288 196 I HN 0.458 nan 8.210 nan 0.000 0.448 197 W N 9.215 130.761 121.300 0.410 0.000 2.802 197 W HA 0.611 5.271 4.660 0.000 0.000 0.331 197 W C -1.840 174.882 176.519 0.338 0.000 1.021 197 W CA -1.169 56.405 57.345 0.381 0.000 1.259 197 W CB 1.038 30.669 29.460 0.286 0.000 1.323 197 W HN 0.194 nan 8.180 nan 0.000 0.432 198 I N 5.854 126.773 120.570 0.582 0.000 2.433 198 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 198 I C -0.274 175.965 176.117 0.203 0.000 1.001 198 I CA -1.003 60.495 61.300 0.329 0.000 1.119 198 I CB 2.103 40.414 38.000 0.518 0.000 1.289 198 I HN 0.252 nan 8.210 nan 0.000 0.438 199 K N 4.259 124.646 120.400 -0.021 0.000 2.581 199 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 199 K C -1.583 174.996 176.600 -0.035 0.000 0.966 199 K CA -0.369 55.897 56.287 -0.035 0.000 0.811 199 K CB 1.736 34.121 32.500 -0.192 0.000 1.223 199 K HN 0.643 nan 8.250 nan 0.000 0.438 200 S N 2.165 117.879 115.700 0.024 0.000 2.659 200 S HA 0.646 5.116 4.470 -0.000 0.000 0.312 200 S C 0.226 174.833 174.600 0.012 0.000 1.114 200 S CA -0.202 58.009 58.200 0.019 0.000 1.063 200 S CB 1.430 64.665 63.200 0.058 0.000 0.996 200 S HN 1.088 nan 8.310 nan 0.000 0.478 201 G N 3.398 112.195 108.800 -0.004 0.000 2.583 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 201 G C -0.196 174.701 174.900 -0.007 0.000 1.203 201 G CA 0.793 45.891 45.100 -0.003 0.000 0.987 201 G HN 0.619 nan 8.290 nan 0.000 0.554 202 D N 0.735 121.131 120.400 -0.006 0.000 2.514 202 D HA 0.439 5.079 4.640 -0.000 0.000 0.225 202 D C 1.916 178.201 176.300 -0.025 0.000 1.159 202 D CA 1.256 55.248 54.000 -0.012 0.000 0.823 202 D CB 0.531 41.325 40.800 -0.009 0.000 1.097 202 D HN 0.801 nan 8.370 nan 0.000 0.519 203 E N 0.396 120.582 120.200 -0.023 0.000 2.603 203 E HA 0.394 4.744 4.350 -0.000 0.000 0.211 203 E C 0.197 176.758 176.600 -0.066 0.000 0.995 203 E CA -0.170 56.206 56.400 -0.038 0.000 0.990 203 E CB 0.603 30.296 29.700 -0.012 0.000 1.036 203 E HN 0.166 nan 8.360 nan 0.000 0.475 204 L N -0.258 120.926 121.223 -0.065 0.000 2.516 204 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 204 L C -1.737 175.084 176.870 -0.082 0.000 0.957 204 L CA -0.481 54.302 54.840 -0.095 0.000 0.860 204 L CB 2.256 44.355 42.059 0.066 0.000 1.265 204 L HN 0.146 nan 8.230 nan 0.000 0.403 205 E N 4.143 124.207 120.200 -0.226 0.000 2.343 205 E HA 0.320 4.670 4.350 -0.000 0.000 0.286 205 E C -2.227 174.360 176.600 -0.023 0.000 0.915 205 E CA -0.561 55.822 56.400 -0.028 0.000 0.784 205 E CB 1.885 31.602 29.700 0.029 0.000 1.251 205 E HN 0.464 nan 8.360 nan 0.000 0.407 206 F N 4.945 124.968 119.950 0.123 0.000 2.507 206 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 206 F C -1.471 174.552 175.800 0.372 0.000 1.116 206 F CA -0.398 57.737 58.000 0.224 0.000 0.930 206 F CB 1.433 40.582 39.000 0.248 0.000 1.146 206 F HN 0.509 nan 8.300 nan 0.000 0.447 207 H N 5.956 124.745 119.070 -0.468 0.000 2.759 207 H HA 0.306 4.862 4.556 -0.000 0.000 0.354 207 H C -2.143 172.857 175.328 -0.547 0.000 1.074 207 H CA -0.472 55.387 56.048 -0.315 0.000 1.226 207 H CB 1.905 31.512 29.762 -0.259 0.000 1.648 207 H HN 0.814 nan 8.280 nan 0.000 0.529 208 Y N 2.639 122.404 120.300 -0.892 0.000 2.576 208 Y HA 0.414 4.964 4.550 -0.000 0.000 0.346 208 Y C -1.310 174.211 175.900 -0.632 0.000 1.018 208 Y CA -0.516 57.203 58.100 -0.634 0.000 1.050 208 Y CB 2.246 40.564 38.460 -0.237 0.000 1.280 208 Y HN 0.499 nan 8.280 nan 0.000 0.474 209 S N 4.592 119.504 115.700 -1.313 0.000 2.677 209 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 209 S C -1.645 172.486 174.600 -0.783 0.000 1.159 209 S CA -0.520 57.254 58.200 -0.710 0.000 1.001 209 S CB 0.085 63.081 63.200 -0.341 0.000 1.032 209 S HN 0.501 nan 8.310 nan 0.000 0.487 210 F N 2.813 122.673 119.950 -0.149 0.000 2.471 210 F HA 0.224 4.751 4.527 -0.000 0.000 0.353 210 F C 1.158 176.962 175.800 0.007 0.000 1.113 210 F CA 0.030 58.068 58.000 0.064 0.000 1.262 210 F CB 0.502 39.639 39.000 0.228 0.000 1.146 210 F HN 0.566 nan 8.300 nan 0.000 0.578 211 D N 2.865 123.390 120.400 0.208 0.000 2.472 211 D HA 0.070 4.710 4.640 -0.000 0.000 0.248 211 D C 1.062 177.450 176.300 0.146 0.000 1.174 211 D CA 0.464 54.547 54.000 0.139 0.000 0.883 211 D CB 1.077 41.950 40.800 0.122 0.000 1.149 211 D HN 0.662 nan 8.370 nan 0.000 0.488 212 K N 3.652 124.119 120.400 0.112 0.000 2.057 212 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 212 K C 2.088 178.740 176.600 0.087 0.000 1.049 212 K CA 1.730 58.084 56.287 0.111 0.000 0.931 212 K CB -0.954 31.604 32.500 0.097 0.000 0.714 212 K HN 0.613 nan 8.250 nan 0.000 0.440 213 A N 0.668 123.526 122.820 0.064 0.000 1.933 213 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 213 A C 2.448 180.038 177.584 0.010 0.000 1.175 213 A CA 1.610 53.669 52.037 0.038 0.000 0.628 213 A CB -0.315 18.707 19.000 0.037 0.000 0.814 213 A HN 0.525 nan 8.150 nan 0.000 0.444 214 I N -1.296 119.276 120.570 0.004 0.000 2.206 214 I HA -0.160 4.010 4.170 -0.000 0.000 0.239 214 I C 2.369 178.461 176.117 -0.043 0.000 1.078 214 I CA 0.966 62.225 61.300 -0.069 0.000 1.367 214 I CB -0.300 37.576 38.000 -0.206 0.000 1.078 214 I HN 0.365 nan 8.210 nan 0.000 0.413 215 L N 1.118 122.332 121.223 -0.016 0.000 2.051 215 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 215 L C 1.764 178.614 176.870 -0.033 0.000 1.076 215 L CA 2.081 56.881 54.840 -0.066 0.000 0.758 215 L CB -0.801 41.260 42.059 0.003 0.000 0.890 215 L HN 0.213 nan 8.230 nan 0.000 0.433 216 D N -0.747 119.659 120.400 0.010 0.000 2.310 216 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 216 D C 2.067 178.292 176.300 -0.124 0.000 0.965 216 D CA 0.767 54.762 54.000 -0.008 0.000 0.879 216 D CB 0.029 40.850 40.800 0.036 0.000 0.921 216 D HN 0.438 nan 8.370 nan 0.000 0.510 217 K N -0.858 119.431 120.400 -0.185 0.000 2.296 217 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 217 K C 1.222 177.500 176.600 -0.536 0.000 1.048 217 K CA 0.610 56.683 56.287 -0.357 0.000 0.966 217 K CB 0.195 32.421 32.500 -0.456 0.000 0.754 217 K HN 0.239 nan 8.250 nan 0.000 0.466 218 Y N -0.571 119.527 120.300 -0.335 0.000 2.464 218 Y HA 0.223 4.773 4.550 -0.000 0.000 0.288 218 Y C 0.389 175.958 175.900 -0.551 0.000 1.133 218 Y CA -0.269 57.531 58.100 -0.499 0.000 1.223 218 Y CB 0.778 38.855 38.460 -0.639 0.000 1.187 218 Y HN -0.101 nan 8.280 nan 0.000 0.539 219 I N 0.004 120.378 120.570 -0.326 0.000 2.715 219 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 219 I C -1.015 174.934 176.117 -0.281 0.000 1.371 219 I CA -0.655 60.456 61.300 -0.315 0.000 1.056 219 I CB 1.293 39.044 38.000 -0.414 0.000 1.339 219 I HN -0.005 nan 8.210 nan 0.000 0.425 220 S N 5.649 121.106 115.700 -0.405 0.000 2.625 220 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 220 S C -1.311 172.957 174.600 -0.553 0.000 1.161 220 S CA -0.729 56.950 58.200 -0.869 0.000 0.820 220 S CB 2.120 65.041 63.200 -0.466 0.000 1.137 220 S HN 0.855 nan 8.310 nan 0.000 0.470 221 Q N -0.071 119.364 119.800 -0.608 0.000 2.353 221 Q HA 0.576 4.916 4.340 -0.000 0.000 0.275 221 Q C -1.972 174.093 176.000 0.109 0.000 1.029 221 Q CA -0.324 55.435 55.803 -0.073 0.000 0.848 221 Q CB 2.269 31.101 28.738 0.156 0.000 1.390 221 Q HN 0.753 nan 8.270 nan 0.000 0.401 222 E N 1.047 121.297 120.200 0.082 0.000 2.212 222 E HA 0.735 5.085 4.350 -0.000 0.000 0.268 222 E C -1.090 175.432 176.600 -0.130 0.000 0.902 222 E CA 0.007 56.431 56.400 0.040 0.000 0.779 222 E CB 1.936 31.633 29.700 -0.004 0.000 1.172 222 E HN 0.778 nan 8.360 nan 0.000 0.409 223 A N 1.681 124.282 122.820 -0.365 0.000 2.548 223 A HA 0.485 4.805 4.320 -0.000 0.000 0.247 223 A C 1.452 178.793 177.584 -0.405 0.000 1.067 223 A CA 0.982 52.528 52.037 -0.818 0.000 0.757 223 A CB -0.836 17.675 19.000 -0.815 0.000 0.996 223 A HN 1.862 nan 8.150 nan 0.000 0.504 224 G N 1.551 110.137 108.800 -0.356 0.000 2.259 224 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 224 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 224 G C 0.424 175.258 174.900 -0.110 0.000 1.001 224 G CA 0.309 45.296 45.100 -0.189 0.000 0.627 224 G HN 1.280 nan 8.290 nan 0.000 0.501 225 S N -0.033 115.610 115.700 -0.095 0.000 2.607 225 S HA 0.673 5.143 4.470 -0.000 0.000 0.303 225 S C 0.600 175.213 174.600 0.021 0.000 1.086 225 S CA -0.111 58.069 58.200 -0.033 0.000 0.995 225 S CB 1.942 65.124 63.200 -0.030 0.000 1.084 225 S HN 1.354 nan 8.310 nan 0.000 0.507 226 C N 1.076 120.402 119.300 0.043 0.000 2.422 226 C HA 0.752 5.212 4.460 -0.000 0.000 0.364 226 C C -2.705 172.336 174.990 0.086 0.000 1.251 226 C CA -2.266 56.807 59.018 0.093 0.000 2.441 226 C CB -0.579 27.216 27.740 0.092 0.000 2.393 226 C HN 0.491 nan 8.230 nan 0.000 0.606 227 P HA 0.334 nan 4.420 nan 0.000 0.269 227 P C -0.072 177.265 177.300 0.062 0.000 1.209 227 P CA 0.641 63.801 63.100 0.099 0.000 0.776 227 P CB 0.520 32.341 31.700 0.201 0.000 0.876 228 T N -0.822 113.725 114.554 -0.011 0.000 2.906 228 T HA 0.838 5.188 4.350 -0.000 0.000 0.295 228 T C -0.189 174.446 174.700 -0.108 0.000 1.061 228 T CA -0.368 61.706 62.100 -0.044 0.000 1.000 228 T CB 1.857 70.692 68.868 -0.055 0.000 1.103 228 T HN 0.728 nan 8.240 nan 0.000 0.486 229 G N 0.267 108.991 108.800 -0.126 0.000 2.351 229 G HA2 0.224 4.184 3.960 -0.000 0.000 0.353 229 G HA3 0.224 4.184 3.960 -0.000 0.000 0.353 229 G C 0.270 175.034 174.900 -0.226 0.000 1.358 229 G CA -0.236 44.740 45.100 -0.207 0.000 0.995 229 G HN 1.070 nan 8.290 nan 0.000 0.611 230 V N 0.425 120.154 119.914 -0.309 0.000 2.380 230 V HA -0.072 4.048 4.120 -0.000 0.000 0.251 230 V C 2.147 178.043 176.094 -0.331 0.000 1.063 230 V CA 1.927 64.052 62.300 -0.292 0.000 1.055 230 V CB -0.937 30.668 31.823 -0.365 0.000 0.657 230 V HN 0.499 nan 8.190 nan 0.000 0.455 234 F N 2.379 122.236 119.950 -0.155 0.000 2.187 234 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 234 F C 2.070 177.729 175.800 -0.234 0.000 1.091 234 F CA 1.620 59.514 58.000 -0.177 0.000 1.308 234 F CB 0.236 39.113 39.000 -0.205 0.000 1.030 234 F HN -0.026 nan 8.300 nan 0.000 0.487 235 V N -2.107 117.817 119.914 0.016 0.000 2.446 235 V HA -0.042 4.078 4.120 -0.000 0.000 0.244 235 V C 1.982 178.095 176.094 0.032 0.000 1.039 235 V CA 1.554 63.816 62.300 -0.063 0.000 1.045 235 V CB -0.823 30.849 31.823 -0.253 0.000 0.681 235 V HN 0.217 nan 8.190 nan 0.000 0.459 236 E N 0.825 121.049 120.200 0.039 0.000 2.204 236 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 236 E C 2.211 178.854 176.600 0.073 0.000 0.989 236 E CA 1.331 57.798 56.400 0.112 0.000 0.824 236 E CB -0.093 29.681 29.700 0.123 0.000 0.756 236 E HN 0.561 nan 8.360 nan 0.000 0.477 237 V N 0.757 120.668 119.914 -0.005 0.000 3.510 237 V HA -0.064 4.056 4.120 -0.000 0.000 0.270 237 V C 1.479 177.552 176.094 -0.034 0.000 1.201 237 V CA 0.973 63.254 62.300 -0.031 0.000 1.166 237 V CB -0.382 31.387 31.823 -0.090 0.000 0.825 237 V HN 0.114 nan 8.190 nan 0.000 0.484 238 R N -1.558 118.940 120.500 -0.003 0.000 2.531 238 R HA 0.190 4.530 4.340 -0.000 0.000 0.316 238 R C 1.569 178.013 176.300 0.240 0.000 0.955 238 R CA -0.195 55.925 56.100 0.034 0.000 1.120 238 R CB 0.361 30.545 30.300 -0.194 0.000 1.361 238 R HN 0.271 nan 8.270 nan 0.000 0.534 239 Q N 0.763 120.726 119.800 0.271 0.000 2.435 239 Q HA -0.027 4.314 4.340 -0.000 0.000 0.207 239 Q C 1.119 177.296 176.000 0.295 0.000 0.956 239 Q CA 0.885 56.917 55.803 0.382 0.000 0.917 239 Q CB 0.473 29.375 28.738 0.272 0.000 0.997 239 Q HN 0.418 nan 8.270 nan 0.000 0.497 240 E N 0.565 120.884 120.200 0.199 0.000 2.110 240 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 240 E C 0.708 177.392 176.600 0.140 0.000 0.988 240 E CA 0.897 57.385 56.400 0.147 0.000 0.804 240 E CB 0.275 30.035 29.700 0.100 0.000 0.745 240 E HN 0.303 nan 8.360 nan 0.000 0.458 241 D N -0.811 119.666 120.400 0.128 0.000 2.347 241 D HA -0.038 4.602 4.640 -0.000 0.000 0.213 241 D C 1.127 177.416 176.300 -0.018 0.000 0.985 241 D CA 0.398 54.416 54.000 0.029 0.000 0.879 241 D CB 0.020 40.829 40.800 0.015 0.000 0.919 241 D HN 0.107 nan 8.370 nan 0.000 0.526 242 F N 1.128 121.155 119.950 0.129 0.000 2.569 242 F HA 0.084 4.611 4.527 -0.000 0.000 0.295 242 F C 2.677 178.534 175.800 0.094 0.000 1.115 242 F CA 0.855 58.914 58.000 0.098 0.000 1.450 242 F CB -0.231 38.816 39.000 0.080 0.000 1.107 242 F HN -0.019 nan 8.300 nan 0.000 0.563 243 E N 0.077 120.440 120.200 0.272 0.000 2.216 243 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 243 E C 1.925 178.663 176.600 0.230 0.000 0.988 243 E CA 1.238 57.775 56.400 0.228 0.000 0.834 243 E CB -0.814 nan 29.700 nan 0.000 0.772 243 E HN 0.352 nan 8.360 nan 0.000 0.479 244 E N -1.033 119.263 120.200 0.161 0.000 2.158 244 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 244 E C 2.313 178.965 176.600 0.086 0.000 0.982 244 E CA 0.822 57.282 56.400 0.101 0.000 0.823 244 E CB 0.224 29.953 29.700 0.048 0.000 0.766 244 E HN 0.831 nan 8.360 nan 0.000 0.468 245 V N -0.734 119.245 119.914 0.108 0.000 3.573 245 V HA 0.316 4.436 4.120 -0.000 0.000 0.270 245 V C 0.813 176.967 176.094 0.100 0.000 1.221 245 V CA 0.908 63.242 62.300 0.056 0.000 1.163 245 V CB -0.451 31.398 31.823 0.043 0.000 0.847 245 V HN 0.236 nan 8.190 nan 0.000 0.468 258 A N 0.783 123.578 122.820 -0.042 0.000 2.393 258 A HA 0.932 5.252 4.320 -0.000 0.000 0.306 258 A C 0.268 177.835 177.584 -0.027 0.000 1.050 258 A CA 0.260 52.273 52.037 -0.040 0.000 0.724 258 A CB 0.862 19.821 19.000 -0.067 0.000 1.248 258 A HN 1.568 nan 8.150 nan 0.000 0.424 259 S N 0.225 115.923 115.700 -0.003 0.000 2.555 259 S HA 0.460 4.930 4.470 -0.000 0.000 0.293 259 S C 1.479 176.100 174.600 0.035 0.000 1.248 259 S CA 0.851 59.071 58.200 0.032 0.000 1.096 259 S CB -0.439 62.796 63.200 0.058 0.000 0.881 259 S HN 2.593 nan 8.310 nan 0.000 0.498 260 G N 1.381 110.189 108.800 0.013 0.000 2.241 260 G HA2 0.139 4.099 3.960 -0.000 0.000 0.244 260 G HA3 0.139 4.099 3.960 -0.000 0.000 0.244 260 G C 0.540 175.363 174.900 -0.129 0.000 0.998 260 G CA 0.340 45.407 45.100 -0.054 0.000 0.621 260 G HN 2.091 nan 8.290 nan 0.000 0.519 261 A N -0.040 122.729 122.820 -0.086 0.000 2.445 261 A HA 0.714 5.034 4.320 -0.000 0.000 0.242 261 A C 0.678 178.206 177.584 -0.093 0.000 1.075 261 A CA 1.219 53.203 52.037 -0.088 0.000 0.777 261 A CB 0.806 19.759 19.000 -0.080 0.000 1.013 261 A HN 1.813 nan 8.150 nan 0.000 0.493 262 S N 1.421 117.074 115.700 -0.079 0.000 2.776 262 S HA 0.484 4.954 4.470 -0.000 0.000 0.284 262 S C -1.299 173.280 174.600 -0.035 0.000 1.160 262 S CA -0.522 57.642 58.200 -0.061 0.000 1.051 262 S CB 0.710 63.870 63.200 -0.065 0.000 1.037 262 S HN 0.871 nan 8.310 nan 0.000 0.485 263 V N 4.514 124.410 119.914 -0.029 0.000 2.293 263 V HA 0.641 4.761 4.120 -0.000 0.000 0.275 263 V C 1.120 177.219 176.094 0.010 0.000 1.021 263 V CA -0.331 61.960 62.300 -0.015 0.000 0.815 263 V CB 0.473 32.274 31.823 -0.037 0.000 1.025 263 V HN 1.125 nan 8.190 nan 0.000 0.448 264 S N 3.229 118.959 115.700 0.051 0.000 2.599 264 S HA 0.226 4.696 4.470 -0.000 0.000 0.303 264 S C 1.539 176.179 174.600 0.066 0.000 1.267 264 S CA 0.446 58.715 58.200 0.115 0.000 1.055 264 S CB 0.263 63.583 63.200 0.200 0.000 0.790 264 S HN 1.096 nan 8.310 nan 0.000 0.500 265 G N 0.246 109.058 108.800 0.019 0.000 2.744 265 G HA2 0.180 4.140 3.960 -0.000 0.000 0.211 265 G HA3 0.180 4.140 3.960 -0.000 0.000 0.211 265 G C 0.506 175.265 174.900 -0.234 0.000 1.143 265 G CA 0.571 45.577 45.100 -0.157 0.000 0.788 265 G HN 0.755 nan 8.290 nan 0.000 0.534 266 Y N 0.534 120.912 120.300 0.131 0.000 2.485 266 Y HA 0.566 5.116 4.550 -0.000 0.000 0.260 266 Y C 1.460 177.463 175.900 0.172 0.000 1.173 266 Y CA -0.698 57.502 58.100 0.165 0.000 1.252 266 Y CB 0.319 38.902 38.460 0.205 0.000 1.123 266 Y HN 0.213 nan 8.280 nan 0.000 0.524 267 A N 0.066 123.010 122.820 0.207 0.000 2.295 267 A HA 0.642 4.962 4.320 -0.000 0.000 0.318 267 A C -0.651 176.935 177.584 0.003 0.000 1.134 267 A CA -0.524 51.608 52.037 0.159 0.000 0.827 267 A CB 0.628 19.681 19.000 0.087 0.000 1.136 267 A HN -0.035 nan 8.150 nan 0.000 0.493 268 V N 3.412 123.236 119.914 -0.149 0.000 2.385 268 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 268 V C -0.480 175.380 176.094 -0.390 0.000 1.043 268 V CA -0.189 61.855 62.300 -0.427 0.000 0.906 268 V CB 0.770 32.028 31.823 -0.942 0.000 0.995 268 V HN 0.600 nan 8.190 nan 0.000 0.467 269 I N 5.738 126.134 120.570 -0.289 0.000 2.382 269 I HA 0.553 4.723 4.170 -0.000 0.000 0.286 269 I C -0.097 175.888 176.117 -0.219 0.000 1.002 269 I CA -0.429 60.738 61.300 -0.221 0.000 1.135 269 I CB 1.435 39.353 38.000 -0.138 0.000 1.288 269 I HN 0.604 nan 8.210 nan 0.000 0.448 270 K N 2.878 123.146 120.400 -0.220 0.000 2.444 270 K HA 0.722 5.042 4.320 -0.000 0.000 0.252 270 K C 0.583 177.129 176.600 -0.091 0.000 0.993 270 K CA -0.073 56.111 56.287 -0.171 0.000 0.847 270 K CB 2.316 34.678 32.500 -0.231 0.000 1.340 270 K HN 0.691 nan 8.250 nan 0.000 0.446 271 G N 1.543 110.307 108.800 -0.060 0.000 2.602 271 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.317 271 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.317 271 G C -0.090 174.800 174.900 -0.017 0.000 1.327 271 G CA 0.729 45.813 45.100 -0.026 0.000 0.971 271 G HN 0.759 nan 8.290 nan 0.000 0.540 272 D N 1.185 121.588 120.400 0.006 0.000 3.008 272 D HA 0.358 4.998 4.640 -0.000 0.000 0.242 272 D C 0.898 177.219 176.300 0.035 0.000 1.222 272 D CA 0.397 54.410 54.000 0.022 0.000 0.883 272 D CB -0.940 39.883 40.800 0.039 0.000 1.110 272 D HN 0.358 nan 8.370 nan 0.000 0.455 273 T N 0.232 114.786 114.554 0.000 0.000 2.814 273 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 273 T C 0.069 174.738 174.700 -0.052 0.000 0.956 273 T CA -0.275 61.815 62.100 -0.018 0.000 1.123 273 T CB 1.356 70.194 68.868 -0.050 0.000 0.902 273 T HN -0.106 nan 8.240 nan 0.000 0.528 274 V N 5.636 125.489 119.914 -0.102 0.000 2.409 274 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 274 V C -0.297 175.585 176.094 -0.353 0.000 1.020 274 V CA -0.889 61.268 62.300 -0.238 0.000 0.848 274 V CB 1.548 33.158 31.823 -0.354 0.000 0.990 274 V HN 0.706 nan 8.190 nan 0.000 0.430 275 I N 4.789 125.198 120.570 -0.269 0.000 2.330 275 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 275 I C 1.000 176.958 176.117 -0.264 0.000 1.025 275 I CA 0.153 61.305 61.300 -0.246 0.000 1.197 275 I CB 0.999 38.908 38.000 -0.151 0.000 1.358 275 I HN 0.693 nan 8.210 nan 0.000 0.467 276 G N 5.709 114.305 108.800 -0.339 0.000 2.570 276 G HA2 0.203 4.163 3.960 -0.000 0.000 0.276 276 G HA3 0.203 4.163 3.960 -0.000 0.000 0.276 276 G C -0.049 174.760 174.900 -0.153 0.000 1.346 276 G CA -0.478 44.456 45.100 -0.276 0.000 1.034 276 G HN 0.604 nan 8.290 nan 0.000 0.512 277 E N 0.256 120.397 120.200 -0.098 0.000 2.373 277 E HA 0.068 4.418 4.350 -0.000 0.000 0.267 277 E C 0.149 176.720 176.600 -0.048 0.000 1.032 277 E CA -0.077 56.296 56.400 -0.045 0.000 0.889 277 E CB 0.417 30.117 29.700 -0.000 0.000 0.984 277 E HN 0.467 nan 8.360 nan 0.000 0.425 278 N N -0.153 118.525 118.700 -0.037 0.000 2.936 278 N HA -0.172 4.568 4.740 -0.000 0.000 0.236 278 N C -0.676 174.781 175.510 -0.089 0.000 0.930 278 N CA 0.572 53.593 53.050 -0.047 0.000 0.966 278 N CB -1.130 37.342 38.487 -0.026 0.000 1.090 278 N HN 0.183 nan 8.380 nan 0.000 0.592 279 V N 1.617 121.477 119.914 -0.091 0.000 2.585 279 V HA 0.127 4.247 4.120 -0.000 0.000 0.296 279 V C 0.594 176.643 176.094 -0.075 0.000 1.035 279 V CA -0.077 62.167 62.300 -0.092 0.000 1.084 279 V CB 1.157 32.915 31.823 -0.109 0.000 0.953 279 V HN 0.195 nan 8.190 nan 0.000 0.483 280 L N 7.330 128.518 121.223 -0.059 0.000 2.316 280 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 280 L C -0.460 176.402 176.870 -0.013 0.000 1.006 280 L CA 0.158 54.978 54.840 -0.032 0.000 0.836 280 L CB 1.592 43.642 42.059 -0.015 0.000 1.221 280 L HN 0.410 nan 8.230 nan 0.000 0.418 281 V N 4.815 124.725 119.914 -0.006 0.000 2.334 281 V HA 0.539 4.659 4.120 -0.000 0.000 0.281 281 V C 0.362 176.481 176.094 0.041 0.000 1.016 281 V CA -0.315 61.994 62.300 0.014 0.000 0.832 281 V CB 1.248 33.071 31.823 0.000 0.000 0.999 281 V HN 0.903 nan 8.190 nan 0.000 0.439 282 S N 3.002 118.739 115.700 0.061 0.000 2.686 282 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 282 S C 0.527 175.200 174.600 0.122 0.000 1.194 282 S CA -0.180 58.071 58.200 0.085 0.000 0.990 282 S CB 0.888 64.140 63.200 0.086 0.000 1.029 282 S HN 0.965 nan 8.310 nan 0.000 0.560 283 Q N 0.419 120.305 119.800 0.144 0.000 2.337 283 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 283 Q C 0.647 176.707 176.000 0.100 0.000 1.002 283 Q CA -0.092 55.819 55.803 0.179 0.000 0.888 283 Q CB -0.405 28.451 28.738 0.196 0.000 1.222 283 Q HN 0.625 nan 8.270 nan 0.000 0.400 284 R N -1.847 118.734 120.500 0.134 0.000 3.892 284 R HA -0.128 4.212 4.340 -0.000 0.000 0.441 284 R C 0.337 176.733 176.300 0.161 0.000 1.052 284 R CA 0.930 57.016 56.100 -0.024 0.000 1.190 284 R CB -2.714 27.438 30.300 -0.246 0.000 1.808 284 R HN 1.645 nan 8.270 nan 0.000 0.538 285 A N 0.637 123.581 122.820 0.208 0.000 2.407 285 A HA 0.461 4.781 4.320 -0.000 0.000 0.248 285 A C -0.580 177.125 177.584 0.202 0.000 1.082 285 A CA 0.046 52.177 52.037 0.157 0.000 0.785 285 A CB 0.244 19.306 19.000 0.102 0.000 1.020 285 A HN 0.266 nan 8.150 nan 0.000 0.489 286 Y N 2.708 122.961 120.300 -0.079 0.000 2.363 286 Y HA 0.520 5.070 4.550 -0.000 0.000 0.325 286 Y C -1.052 174.822 175.900 -0.044 0.000 0.984 286 Y CA -0.764 57.242 58.100 -0.157 0.000 1.248 286 Y CB 1.086 39.336 38.460 -0.352 0.000 1.116 286 Y HN 0.535 nan 8.280 nan 0.000 0.470 287 L N 5.621 126.762 121.223 -0.137 0.000 2.313 287 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 287 L C -1.060 175.728 176.870 -0.135 0.000 1.013 287 L CA -0.684 54.133 54.840 -0.039 0.000 0.816 287 L CB 1.772 43.804 42.059 -0.045 0.000 1.236 287 L HN 0.553 nan 8.230 nan 0.000 0.419 288 D N 3.950 124.373 120.400 0.038 0.000 2.386 288 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 288 D C -0.294 176.049 176.300 0.071 0.000 1.336 288 D CA -0.266 53.755 54.000 0.034 0.000 0.976 288 D CB 0.660 41.552 40.800 0.153 0.000 1.257 288 D HN 0.444 nan 8.370 nan 0.000 0.570 289 N N 1.555 120.278 118.700 0.038 0.000 2.783 289 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 289 N C -1.043 174.521 175.510 0.090 0.000 1.089 289 N CA 0.951 54.036 53.050 0.058 0.000 0.690 289 N CB -1.132 37.390 38.487 0.057 0.000 0.991 289 N HN 0.476 nan 8.380 nan 0.000 0.552 290 A N -0.259 122.610 122.820 0.081 0.000 2.249 290 A HA 0.519 4.839 4.320 -0.000 0.000 0.314 290 A C 0.153 177.811 177.584 0.123 0.000 1.290 290 A CA -0.523 51.578 52.037 0.107 0.000 0.893 290 A CB 0.525 19.570 19.000 0.076 0.000 1.165 290 A HN 0.392 nan 8.150 nan 0.000 0.530 294 K N -0.506 119.861 120.400 -0.055 0.000 2.466 294 K HA 0.552 4.872 4.320 -0.000 0.000 0.278 294 K C 1.506 178.084 176.600 -0.036 0.000 1.048 294 K CA 1.145 57.408 56.287 -0.039 0.000 1.088 294 K CB -0.073 32.435 32.500 0.014 0.000 0.884 294 K HN 2.755 nan 8.250 nan 0.000 0.478 295 G N 1.086 109.834 108.800 -0.086 0.000 2.194 295 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 295 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 295 G C 0.663 175.483 174.900 -0.133 0.000 0.987 295 G CA 0.249 45.254 45.100 -0.159 0.000 0.635 295 G HN 1.117 nan 8.290 nan 0.000 0.520 296 S N 0.176 115.830 115.700 -0.075 0.000 2.573 296 S HA 0.409 4.879 4.470 -0.000 0.000 0.277 296 S C 0.266 174.836 174.600 -0.049 0.000 1.346 296 S CA 0.438 58.612 58.200 -0.042 0.000 1.034 296 S CB 1.021 64.214 63.200 -0.012 0.000 0.879 296 S HN 0.630 nan 8.310 nan 0.000 0.528 297 N N 0.281 118.966 118.700 -0.024 0.000 2.480 297 N HA 0.457 5.197 4.740 -0.000 0.000 0.289 297 N C -1.487 174.029 175.510 0.010 0.000 1.073 297 N CA -0.496 52.544 53.050 -0.016 0.000 0.885 297 N CB 1.020 39.491 38.487 -0.027 0.000 1.421 297 N HN 0.612 nan 8.380 nan 0.000 0.503 298 A N 3.706 126.536 122.820 0.017 0.000 2.412 298 A HA 0.302 4.622 4.320 -0.000 0.000 0.334 298 A C 0.169 177.779 177.584 0.044 0.000 1.419 298 A CA -0.561 51.500 52.037 0.040 0.000 0.930 298 A CB 0.506 19.535 19.000 0.050 0.000 1.149 298 A HN 0.726 nan 8.150 nan 0.000 0.515 299 Q N 0.827 120.643 119.800 0.027 0.000 2.247 299 Q HA 0.226 4.566 4.340 -0.000 0.000 0.184 299 Q C -0.557 175.510 176.000 0.113 0.000 1.067 299 Q CA -0.577 55.236 55.803 0.017 0.000 1.115 299 Q CB 0.425 29.056 28.738 -0.179 0.000 1.147 299 Q HN 0.730 nan 8.270 nan 0.000 0.599 300 E N 1.336 121.671 120.200 0.225 0.000 2.415 300 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 300 E C -0.383 176.404 176.600 0.312 0.000 0.995 300 E CA 0.279 56.841 56.400 0.271 0.000 0.915 300 E CB 0.125 29.976 29.700 0.251 0.000 0.951 300 E HN 0.441 nan 8.360 nan 0.000 0.449 301 N N -0.174 118.618 118.700 0.154 0.000 2.909 301 N HA -0.190 4.550 4.740 -0.000 0.000 0.242 301 N C -0.658 175.021 175.510 0.282 0.000 0.975 301 N CA 1.071 54.230 53.050 0.183 0.000 0.921 301 N CB -1.942 36.697 38.487 0.252 0.000 1.112 301 N HN 0.615 nan 8.380 nan 0.000 0.581 302 C N -0.037 119.382 119.300 0.199 0.000 2.398 302 C HA 0.747 5.207 4.460 -0.000 0.000 0.364 302 C C 0.053 175.143 174.990 0.167 0.000 1.219 302 C CA -0.907 58.273 59.018 0.269 0.000 2.312 302 C CB 0.087 27.939 27.740 0.187 0.000 2.428 302 C HN 0.220 nan 8.230 nan 0.000 0.564 303 Y N 2.438 122.897 120.300 0.266 0.000 2.391 303 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 303 Y C 0.202 176.251 175.900 0.248 0.000 0.965 303 Y CA -1.153 57.142 58.100 0.324 0.000 1.067 303 Y CB 1.226 39.926 38.460 0.401 0.000 1.199 303 Y HN 0.612 nan 8.280 nan 0.000 0.450 304 I N 5.356 126.147 120.570 0.368 0.000 2.439 304 I HA 0.494 4.664 4.170 -0.000 0.000 0.285 304 I C -0.982 175.289 176.117 0.257 0.000 1.021 304 I CA -0.454 60.997 61.300 0.252 0.000 1.091 304 I CB 1.529 39.630 38.000 0.170 0.000 1.242 304 I HN 0.466 nan 8.210 nan 0.000 0.439 305 I N 5.929 126.635 120.570 0.226 0.000 2.534 305 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 305 I C -0.392 175.806 176.117 0.134 0.000 1.077 305 I CA -0.756 60.669 61.300 0.208 0.000 1.051 305 I CB 1.869 40.026 38.000 0.262 0.000 1.234 305 I HN 0.567 nan 8.210 nan 0.000 0.425 306 N N 2.802 121.568 118.700 0.110 0.000 2.707 306 N HA -0.175 4.565 4.740 -0.000 0.000 0.253 306 N C -0.809 174.738 175.510 0.062 0.000 0.998 306 N CA 0.841 53.935 53.050 0.073 0.000 0.751 306 N CB -0.783 37.738 38.487 0.058 0.000 0.920 306 N HN 0.552 nan 8.380 nan 0.000 0.539 307 S N -0.398 115.353 115.700 0.087 0.000 2.570 307 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 307 S C 0.041 174.716 174.600 0.125 0.000 1.099 307 S CA -0.927 57.326 58.200 0.087 0.000 0.913 307 S CB 3.076 66.335 63.200 0.098 0.000 1.085 307 S HN 0.363 nan 8.310 nan 0.000 0.480 308 R N 1.792 122.358 120.500 0.109 0.000 2.393 308 R HA 0.554 4.894 4.340 -0.000 0.000 0.315 308 R C -1.957 174.516 176.300 0.289 0.000 0.952 308 R CA -0.639 55.567 56.100 0.177 0.000 0.842 308 R CB 0.343 30.552 30.300 -0.152 0.000 1.163 308 R HN 0.401 nan 8.270 nan 0.000 0.450 309 L N 4.565 125.999 121.223 0.351 0.000 2.294 309 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 309 L C 1.128 178.225 176.870 0.379 0.000 1.015 309 L CA -0.139 54.873 54.840 0.287 0.000 0.831 309 L CB 1.632 43.804 42.059 0.187 0.000 1.217 309 L HN 0.695 nan 8.230 nan 0.000 0.420 310 E N 1.261 121.647 120.200 0.310 0.000 2.058 310 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 310 E C 0.178 176.959 176.600 0.302 0.000 0.997 310 E CA 0.577 57.175 56.400 0.329 0.000 0.801 310 E CB 0.156 29.961 29.700 0.174 0.000 0.746 310 E HN 0.280 nan 8.360 nan 0.000 0.450 311 R N -0.593 120.017 120.500 0.183 0.000 3.737 311 R HA 0.073 4.413 4.340 -0.000 0.000 0.240 311 R C -1.143 175.205 176.300 0.081 0.000 1.044 311 R CA -0.104 56.070 56.100 0.123 0.000 1.164 311 R CB -0.598 29.780 30.300 0.130 0.000 1.244 311 R HN 0.354 nan 8.270 nan 0.000 0.537 312 N N -0.232 118.491 118.700 0.039 0.000 2.714 312 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 312 N C -0.487 175.032 175.510 0.014 0.000 1.117 312 N CA 1.356 54.409 53.050 0.005 0.000 0.719 312 N CB -1.733 36.788 38.487 0.058 0.000 1.081 312 N HN 0.630 nan 8.380 nan 0.000 0.557 313 C N 1.143 120.464 119.300 0.035 0.000 2.482 313 C HA 0.424 4.884 4.460 -0.000 0.000 0.378 313 C C 1.150 176.167 174.990 0.046 0.000 1.284 313 C CA -0.648 58.404 59.018 0.057 0.000 1.826 313 C CB 0.367 28.155 27.740 0.081 0.000 2.473 313 C HN 0.072 nan 8.230 nan 0.000 0.562 314 V N 4.665 124.620 119.914 0.070 0.000 2.427 314 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 314 V C 0.293 176.490 176.094 0.172 0.000 1.034 314 V CA 0.054 62.405 62.300 0.084 0.000 0.893 314 V CB 2.001 33.833 31.823 0.015 0.000 0.982 314 V HN 0.957 nan 8.190 nan 0.000 0.452 315 T N 4.991 119.600 114.554 0.091 0.000 2.842 315 T HA 0.596 4.946 4.350 -0.000 0.000 0.308 315 T C 0.256 174.945 174.700 -0.018 0.000 1.041 315 T CA -0.177 61.956 62.100 0.056 0.000 0.964 315 T CB 1.220 70.128 68.868 0.067 0.000 0.972 315 T HN 0.892 nan 8.240 nan 0.000 0.460 316 A N 3.025 125.778 122.820 -0.113 0.000 2.386 316 A HA 0.322 4.642 4.320 -0.000 0.000 0.246 316 A C 0.419 177.896 177.584 -0.178 0.000 1.089 316 A CA -0.383 51.455 52.037 -0.332 0.000 0.790 316 A CB -0.042 18.505 19.000 -0.755 0.000 1.042 316 A HN 0.818 nan 8.150 nan 0.000 0.497 317 H N -0.171 118.867 119.070 -0.053 0.000 3.140 317 H HA 0.146 4.702 4.556 -0.000 0.000 0.316 317 H C 1.581 177.081 175.328 0.286 0.000 0.986 317 H CA 1.869 58.040 56.048 0.205 0.000 1.397 317 H CB 0.106 30.102 29.762 0.389 0.000 1.377 317 H HN 1.325 nan 8.280 nan 0.000 0.585 318 G N 2.286 111.333 108.800 0.413 0.000 2.199 318 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 318 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 318 G C 0.820 175.927 174.900 0.345 0.000 0.982 318 G CA 0.108 45.456 45.100 0.414 0.000 0.632 318 G HN 0.990 nan 8.290 nan 0.000 0.529 319 G N 0.408 109.364 108.800 0.261 0.000 2.340 319 G HA2 0.471 4.431 3.960 -0.000 0.000 0.245 319 G HA3 0.471 4.431 3.960 -0.000 0.000 0.245 319 G C -0.068 174.963 174.900 0.218 0.000 1.294 319 G CA 0.220 45.427 45.100 0.179 0.000 0.896 319 G HN 0.532 nan 8.290 nan 0.000 0.522 320 K N 2.388 122.861 120.400 0.121 0.000 2.502 320 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 320 K C -0.835 175.716 176.600 -0.081 0.000 0.947 320 K CA -0.450 55.869 56.287 0.054 0.000 0.834 320 K CB 2.300 34.715 32.500 -0.142 0.000 1.112 320 K HN 0.375 nan 8.250 nan 0.000 0.427 321 I N 4.599 125.178 120.570 0.016 0.000 2.382 321 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 321 I C -0.851 175.272 176.117 0.010 0.000 1.002 321 I CA -1.046 60.237 61.300 -0.027 0.000 1.135 321 I CB 1.066 39.085 38.000 0.032 0.000 1.288 321 I HN 0.392 nan 8.210 nan 0.000 0.448 322 I N 5.991 126.513 120.570 -0.079 0.000 2.418 322 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 322 I C 0.003 176.102 176.117 -0.030 0.000 1.008 322 I CA -0.442 60.848 61.300 -0.017 0.000 1.104 322 I CB 1.274 39.258 38.000 -0.027 0.000 1.264 322 I HN 0.463 nan 8.210 nan 0.000 0.438 323 N N 3.717 122.425 118.700 0.013 0.000 2.727 323 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 323 N C -0.712 174.795 175.510 -0.006 0.000 1.040 323 N CA 1.006 54.059 53.050 0.004 0.000 0.712 323 N CB -0.570 37.915 38.487 -0.003 0.000 0.912 323 N HN 0.831 nan 8.380 nan 0.000 0.545 324 A N -0.008 122.820 122.820 0.013 0.000 2.435 324 A HA 0.621 4.941 4.320 -0.000 0.000 0.304 324 A C -0.824 176.817 177.584 0.096 0.000 1.064 324 A CA -0.623 51.431 52.037 0.028 0.000 0.727 324 A CB 1.586 20.585 19.000 -0.003 0.000 1.284 324 A HN 0.426 nan 8.150 nan 0.000 0.415 325 H N 1.810 120.861 119.070 -0.032 0.000 2.595 325 H HA 0.572 5.128 4.556 -0.000 0.000 0.313 325 H C -1.626 173.687 175.328 -0.025 0.000 1.023 325 H CA -0.684 55.346 56.048 -0.029 0.000 1.218 325 H CB 0.627 30.357 29.762 -0.052 0.000 1.403 325 H HN 0.446 nan 8.280 nan 0.000 0.477 326 L N 4.804 126.107 121.223 0.133 0.000 2.307 326 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 326 L C 1.120 177.970 176.870 -0.034 0.000 1.023 326 L CA 0.017 54.861 54.840 0.007 0.000 0.810 326 L CB 1.787 43.881 42.059 0.058 0.000 1.231 326 L HN 0.804 nan 8.230 nan 0.000 0.423 327 G N 1.300 110.032 108.800 -0.113 0.000 2.935 327 G HA2 0.033 3.993 3.960 -0.000 0.000 0.157 327 G HA3 0.033 3.993 3.960 -0.000 0.000 0.157 327 G C -0.338 174.569 174.900 0.011 0.000 1.712 327 G CA -0.045 45.000 45.100 -0.092 0.000 1.071 327 G HN 0.532 nan 8.290 nan 0.000 0.539 331 F N 5.451 125.404 119.950 0.005 0.000 2.361 331 F HA 0.662 5.189 4.527 0.000 0.000 0.364 331 F C 0.051 175.832 175.800 -0.032 0.000 1.117 331 F CA -0.723 57.271 58.000 -0.010 0.000 1.071 331 F CB 1.142 40.148 39.000 0.010 0.000 1.188 331 F HN 0.420 nan 8.300 nan 0.000 0.464 332 T N 5.582 120.143 114.554 0.012 0.000 2.753 332 T HA 0.484 4.834 4.350 -0.000 0.000 0.297 332 T C 0.578 175.077 174.700 -0.336 0.000 0.981 332 T CA -0.472 61.545 62.100 -0.139 0.000 0.956 332 T CB 0.677 69.529 68.868 -0.028 0.000 0.936 332 T HN 0.809 nan 8.240 nan 0.000 0.463 333 G N 2.040 110.593 108.800 -0.413 0.000 2.544 333 G HA2 0.431 4.391 3.960 -0.000 0.000 0.242 333 G HA3 0.431 4.391 3.960 -0.000 0.000 0.242 333 G C -0.149 174.657 174.900 -0.157 0.000 1.247 333 G CA -0.638 44.200 45.100 -0.436 0.000 0.840 333 G HN 0.623 nan 8.290 nan 0.000 0.578 334 F N 0.876 120.777 119.950 -0.082 0.000 2.452 334 F HA -0.179 4.348 4.527 -0.000 0.000 0.403 334 F C 1.603 177.466 175.800 0.105 0.000 0.972 334 F CA 1.517 59.569 58.000 0.087 0.000 1.194 334 F CB 0.075 39.196 39.000 0.200 0.000 0.908 334 F HN 0.580 nan 8.300 nan 0.000 0.555 335 N N -0.241 118.650 118.700 0.318 0.000 2.815 335 N HA -0.242 4.498 4.740 -0.000 0.000 0.247 335 N C 0.036 175.646 175.510 0.167 0.000 1.030 335 N CA 1.096 54.265 53.050 0.198 0.000 0.881 335 N CB -1.282 37.150 38.487 -0.091 0.000 1.134 335 N HN 0.448 nan 8.380 nan 0.000 0.582 336 S N 0.030 115.823 115.700 0.154 0.000 2.558 336 S HA 0.203 4.673 4.470 -0.000 0.000 0.288 336 S C -0.021 174.673 174.600 0.156 0.000 1.318 336 S CA -0.011 58.278 58.200 0.149 0.000 1.056 336 S CB 0.373 63.608 63.200 0.059 0.000 0.853 336 S HN 0.301 nan 8.310 nan 0.000 0.505 337 F N 4.167 124.086 119.950 -0.052 0.000 2.532 337 F HA 0.436 4.963 4.527 -0.000 0.000 0.365 337 F C -1.025 174.689 175.800 -0.143 0.000 1.112 337 F CA -0.769 57.131 58.000 -0.167 0.000 1.082 337 F CB 0.344 39.181 39.000 -0.271 0.000 1.319 337 F HN 0.356 nan 8.300 nan 0.000 0.457 338 L N 6.144 127.092 121.223 -0.459 0.000 2.360 338 L HA 0.402 4.742 4.340 -0.000 0.000 0.265 338 L C -0.421 176.158 176.870 -0.485 0.000 1.066 338 L CA -0.321 54.298 54.840 -0.368 0.000 0.929 338 L CB 1.060 43.002 42.059 -0.195 0.000 1.306 338 L HN 0.560 nan 8.230 nan 0.000 0.434 339 Q N 1.904 121.361 119.800 -0.571 0.000 2.347 339 Q HA 0.566 4.906 4.340 -0.000 0.000 0.262 339 Q C -0.073 175.802 176.000 -0.207 0.000 0.980 339 Q CA -0.410 55.119 55.803 -0.457 0.000 0.867 339 Q CB 1.942 30.345 28.738 -0.558 0.000 1.242 339 Q HN 0.665 nan 8.270 nan 0.000 0.453 340 G N 1.566 110.283 108.800 -0.139 0.000 2.705 340 G HA2 0.672 4.632 3.960 -0.000 0.000 0.299 340 G HA3 0.672 4.632 3.960 -0.000 0.000 0.299 340 G C -0.805 174.072 174.900 -0.040 0.000 1.315 340 G CA -0.168 44.886 45.100 -0.077 0.000 1.045 340 G HN 0.715 nan 8.290 nan 0.000 0.517 341 S N -2.298 113.388 115.700 -0.023 0.000 2.840 341 S HA 0.406 4.876 4.470 -0.000 0.000 0.307 341 S C 0.731 175.326 174.600 -0.008 0.000 1.180 341 S CA -0.156 58.041 58.200 -0.006 0.000 0.846 341 S CB 1.784 64.986 63.200 0.004 0.000 1.233 341 S HN 0.624 nan 8.310 nan 0.000 0.548 342 E N 0.452 120.650 120.200 -0.002 0.000 2.158 342 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 342 E C 1.525 178.119 176.600 -0.010 0.000 0.982 342 E CA 1.382 57.779 56.400 -0.006 0.000 0.823 342 E CB -0.108 29.590 29.700 -0.002 0.000 0.766 342 E HN 0.704 nan 8.360 nan 0.000 0.468 343 S N -0.971 114.724 115.700 -0.007 0.000 2.528 343 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 343 S C 0.924 175.516 174.600 -0.014 0.000 0.985 343 S CA -0.224 57.971 58.200 -0.009 0.000 0.914 343 S CB 0.745 63.943 63.200 -0.004 0.000 0.776 343 S HN -0.051 nan 8.310 nan 0.000 0.526 344 S N 3.194 118.884 115.700 -0.016 0.000 2.359 344 S HA 0.366 4.836 4.470 -0.000 0.000 0.148 344 S C -2.906 171.675 174.600 -0.031 0.000 1.610 344 S CA -1.097 57.088 58.200 -0.025 0.000 1.274 344 S CB 1.047 64.232 63.200 -0.025 0.000 1.380 344 S HN 0.297 nan 8.310 nan 0.000 0.380 345 P HA 0.202 nan 4.420 nan 0.000 0.269 345 P C -0.670 176.607 177.300 -0.038 0.000 1.209 345 P CA -0.564 62.519 63.100 -0.028 0.000 0.776 345 P CB 0.653 32.342 31.700 -0.019 0.000 0.876 346 L N 3.046 124.246 121.223 -0.039 0.000 2.313 346 L HA 0.479 4.819 4.340 -0.000 0.000 0.283 346 L C -0.341 176.509 176.870 -0.034 0.000 1.013 346 L CA -0.147 54.660 54.840 -0.056 0.000 0.816 346 L CB 1.051 43.063 42.059 -0.078 0.000 1.236 346 L HN 0.213 nan 8.230 nan 0.000 0.419 347 K N 6.379 126.745 120.400 -0.057 0.000 2.270 347 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 347 K C -1.350 175.184 176.600 -0.111 0.000 0.936 347 K CA -0.591 55.655 56.287 -0.068 0.000 0.809 347 K CB 2.100 34.554 32.500 -0.077 0.000 1.131 347 K HN 0.590 nan 8.250 nan 0.000 0.427 348 I N 2.057 122.555 120.570 -0.121 0.000 2.439 348 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 348 I C 0.669 176.700 176.117 -0.143 0.000 1.021 348 I CA -0.843 60.379 61.300 -0.130 0.000 1.091 348 I CB 1.848 39.791 38.000 -0.096 0.000 1.242 348 I HN 0.676 nan 8.210 nan 0.000 0.439 349 G N 4.056 112.764 108.800 -0.153 0.000 2.690 349 G HA2 0.045 4.005 3.960 -0.000 0.000 0.239 349 G HA3 0.045 4.005 3.960 -0.000 0.000 0.239 349 G C -0.177 174.668 174.900 -0.090 0.000 1.233 349 G CA -0.375 44.644 45.100 -0.136 0.000 0.847 349 G HN 0.583 nan 8.290 nan 0.000 0.588 350 D N -0.146 120.215 120.400 -0.065 0.000 2.583 350 D HA 0.291 4.931 4.640 -0.000 0.000 0.232 350 D C 1.504 177.813 176.300 0.015 0.000 1.128 350 D CA 1.787 55.778 54.000 -0.015 0.000 0.859 350 D CB 0.682 41.482 40.800 -0.001 0.000 1.169 350 D HN 0.912 nan 8.370 nan 0.000 0.481 351 G N 1.600 110.439 108.800 0.064 0.000 2.184 351 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 351 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 351 G C 0.694 175.726 174.900 0.220 0.000 0.975 351 G CA 0.307 45.501 45.100 0.156 0.000 0.642 351 G HN 0.701 nan 8.290 nan 0.000 0.536 352 C N 0.143 119.479 119.300 0.059 0.000 2.641 352 C HA 0.416 4.876 4.460 -0.000 0.000 0.412 352 C C 1.216 176.293 174.990 0.144 0.000 1.312 352 C CA 0.189 59.207 59.018 -0.000 0.000 1.838 352 C CB 0.672 28.364 27.740 -0.080 0.000 2.682 352 C HN 0.436 nan 8.230 nan 0.000 0.627 353 V N 5.176 125.187 119.914 0.163 0.000 2.378 353 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 353 V C 0.255 176.279 176.094 -0.116 0.000 1.016 353 V CA -0.150 62.175 62.300 0.041 0.000 0.840 353 V CB 1.390 33.170 31.823 -0.072 0.000 0.994 353 V HN 0.770 nan 8.190 nan 0.000 0.431 357 H N -1.620 117.443 119.070 -0.011 0.000 2.969 357 H HA -0.087 4.469 4.556 -0.000 0.000 0.269 357 H C -0.376 175.184 175.328 0.386 0.000 1.230 357 H CA 0.966 57.026 56.048 0.020 0.000 1.123 357 H CB -1.362 28.248 29.762 -0.254 0.000 1.289 357 H HN 0.419 nan 8.280 nan 0.000 0.364 358 T N 1.966 116.726 114.554 0.345 0.000 2.901 358 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 358 T C 1.004 175.870 174.700 0.277 0.000 1.012 358 T CA 0.000 62.273 62.100 0.289 0.000 1.135 358 T CB 1.295 70.215 68.868 0.087 0.000 0.936 358 T HN 0.195 nan 8.240 nan 0.000 0.539 359 I N 4.177 124.924 120.570 0.295 0.000 2.411 359 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 359 I C -0.402 175.717 176.117 0.003 0.000 1.012 359 I CA -0.534 60.863 61.300 0.162 0.000 1.119 359 I CB 1.121 39.170 38.000 0.082 0.000 1.261 359 I HN 0.449 nan 8.210 nan 0.000 0.448 360 I N 5.392 125.907 120.570 -0.092 0.000 2.355 360 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 360 I C -0.802 175.211 176.117 -0.174 0.000 0.999 360 I CA -0.225 60.955 61.300 -0.200 0.000 1.163 360 I CB 1.655 39.538 38.000 -0.195 0.000 1.316 360 I HN 0.464 nan 8.210 nan 0.000 0.454 361 D N 7.672 127.967 120.400 -0.176 0.000 2.378 361 D HA 0.330 4.970 4.640 -0.000 0.000 0.265 361 D C -0.496 175.768 176.300 -0.060 0.000 1.229 361 D CA -0.306 53.681 54.000 -0.021 0.000 0.914 361 D CB 0.899 41.846 40.800 0.245 0.000 1.140 361 D HN 0.311 nan 8.370 nan 0.000 0.516 362 L N 2.526 123.704 121.223 -0.074 0.000 2.455 362 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 362 L C 1.584 178.435 176.870 -0.032 0.000 1.174 362 L CA 0.229 55.025 54.840 -0.073 0.000 0.869 362 L CB 0.975 42.987 42.059 -0.077 0.000 1.130 362 L HN 0.374 nan 8.230 nan 0.000 0.474 363 E N 1.541 121.720 120.200 -0.034 0.000 2.307 363 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 363 E C -0.055 176.534 176.600 -0.018 0.000 0.975 363 E CA 0.223 56.616 56.400 -0.012 0.000 0.878 363 E CB 0.610 30.308 29.700 -0.004 0.000 0.845 363 E HN 0.721 nan 8.360 nan 0.000 0.488 364 E N 0.362 120.543 120.200 -0.033 0.000 2.404 364 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 364 E C -2.809 173.766 176.600 -0.042 0.000 0.946 364 E CA -2.680 53.700 56.400 -0.033 0.000 0.806 364 E CB 1.122 30.802 29.700 -0.033 0.000 1.334 364 E HN -0.261 nan 8.360 nan 0.000 0.429 365 P HA 0.187 nan 4.420 nan 0.000 0.271 365 P C -1.170 176.094 177.300 -0.060 0.000 1.218 365 P CA -0.254 62.818 63.100 -0.046 0.000 0.780 365 P CB 0.432 32.109 31.700 -0.038 0.000 0.901 366 L N 1.647 122.827 121.223 -0.071 0.000 2.516 366 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 366 L C -0.847 175.964 176.870 -0.098 0.000 0.957 366 L CA -0.329 54.457 54.840 -0.090 0.000 0.860 366 L CB 1.904 43.899 42.059 -0.108 0.000 1.265 366 L HN 0.259 nan 8.230 nan 0.000 0.403 367 E N 5.425 125.560 120.200 -0.108 0.000 2.165 367 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 367 E C -1.296 175.203 176.600 -0.169 0.000 0.889 367 E CA -0.625 55.701 56.400 -0.124 0.000 0.756 367 E CB 1.261 30.897 29.700 -0.107 0.000 1.131 367 E HN 0.631 nan 8.360 nan 0.000 0.411 368 I N 6.577 127.031 120.570 -0.193 0.000 2.315 368 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 368 I C -2.098 173.835 176.117 -0.307 0.000 1.006 368 I CA -2.370 58.769 61.300 -0.269 0.000 1.265 368 I CB 1.136 38.991 38.000 -0.242 0.000 1.387 368 I HN 0.352 nan 8.210 nan 0.000 0.475 369 P HA 0.111 nan 4.420 nan 0.000 0.272 369 P C -0.254 176.876 177.300 -0.282 0.000 1.223 369 P CA -0.326 62.553 63.100 -0.368 0.000 0.784 369 P CB 0.581 32.016 31.700 -0.442 0.000 0.923 370 A N 2.142 124.882 122.820 -0.134 0.000 2.492 370 A HA 0.409 4.729 4.320 -0.000 0.000 0.236 370 A C 1.310 178.868 177.584 -0.042 0.000 1.078 370 A CA 0.533 52.521 52.037 -0.082 0.000 0.773 370 A CB -1.424 17.547 19.000 -0.047 0.000 1.023 370 A HN 0.922 nan 8.150 nan 0.000 0.504 371 G N 0.707 109.386 108.800 -0.202 0.000 2.338 371 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.296 371 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.296 371 G C -0.201 174.039 174.900 -1.101 0.000 1.040 371 G CA 0.903 45.631 45.100 -0.620 0.000 1.004 371 G HN 1.220 nan 8.290 nan 0.000 0.509 372 H N -1.728 116.692 119.070 -1.083 0.000 2.622 372 H HA 0.665 5.221 4.556 -0.000 0.000 0.363 372 H C -0.012 174.957 175.328 -0.597 0.000 1.151 372 H CA -0.955 54.630 56.048 -0.771 0.000 1.184 372 H CB 1.758 31.287 29.762 -0.388 0.000 1.643 372 H HN 0.297 nan 8.280 nan 0.000 0.531 373 L N 3.233 124.347 121.223 -0.183 0.000 2.275 373 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 373 L C -1.183 175.695 176.870 0.012 0.000 1.046 373 L CA -0.343 54.515 54.840 0.030 0.000 0.805 373 L CB 0.623 42.714 42.059 0.053 0.000 1.193 373 L HN 0.427 nan 8.230 nan 0.000 0.426 374 V N 5.125 125.029 119.914 -0.017 0.000 2.656 374 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 374 V C -0.758 175.349 176.094 0.022 0.000 1.051 374 V CA -0.464 61.745 62.300 -0.150 0.000 0.893 374 V CB 1.303 33.017 31.823 -0.182 0.000 0.999 374 V HN 0.970 nan 8.190 nan 0.000 0.426 375 W N 2.269 123.491 121.300 -0.130 0.000 3.018 375 W HA 0.869 5.529 4.660 0.000 0.000 0.382 375 W C 0.501 176.838 176.519 -0.304 0.000 1.161 375 W CA -0.214 57.019 57.345 -0.187 0.000 1.144 375 W CB 0.216 29.584 29.460 -0.152 0.000 1.499 375 W HN 1.227 nan 8.180 nan 0.000 0.596 376 G N 0.790 109.426 108.800 -0.273 0.000 2.596 376 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.295 376 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.295 376 G C -1.388 173.373 174.900 -0.231 0.000 1.240 376 G CA 0.858 45.528 45.100 -0.717 0.000 0.985 376 G HN 1.488 nan 8.290 nan 0.000 0.555 377 Y N 0.787 120.732 120.300 -0.591 0.000 2.328 377 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 377 Y C -0.043 175.576 175.900 -0.469 0.000 0.960 377 Y CA -1.304 56.633 58.100 -0.271 0.000 1.134 377 Y CB 0.908 39.402 38.460 0.057 0.000 1.166 377 Y HN 0.539 nan 8.280 nan 0.000 0.464 378 I N 7.308 127.447 120.570 -0.718 0.000 2.500 378 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 378 I C 0.218 176.013 176.117 -0.537 0.000 1.063 378 I CA -0.480 60.496 61.300 -0.541 0.000 1.062 378 I CB 2.037 39.819 38.000 -0.365 0.000 1.223 378 I HN 0.626 nan 8.210 nan 0.000 0.435 379 R N 3.249 123.496 120.500 -0.420 0.000 2.316 379 R HA 0.260 4.600 4.340 -0.000 0.000 0.201 379 R C -0.110 176.102 176.300 -0.147 0.000 0.888 379 R CA 0.120 56.061 56.100 -0.265 0.000 1.041 379 R CB 0.334 30.521 30.300 -0.188 0.000 1.115 379 R HN 0.748 nan 8.270 nan 0.000 0.559 380 N N -1.280 117.343 118.700 -0.130 0.000 3.418 380 N HA 0.205 4.945 4.740 -0.000 0.000 0.316 380 N C 0.282 175.743 175.510 -0.082 0.000 1.601 380 N CA -0.317 52.683 53.050 -0.085 0.000 0.805 380 N CB 0.175 38.633 38.487 -0.048 0.000 1.873 380 N HN -0.214 nan 8.380 nan 0.000 0.615 381 K N -0.761 119.603 120.400 -0.061 0.000 2.167 381 K HA 0.389 4.709 4.320 -0.000 0.000 0.203 381 K C 1.877 178.448 176.600 -0.048 0.000 1.052 381 K CA 1.388 57.638 56.287 -0.062 0.000 0.956 381 K CB -1.246 31.223 32.500 -0.051 0.000 0.735 381 K HN 0.647 nan 8.250 nan 0.000 0.451 382 A N 1.611 124.413 122.820 -0.029 0.000 1.930 382 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 382 A C 1.996 179.583 177.584 0.006 0.000 1.176 382 A CA 1.572 53.604 52.037 -0.008 0.000 0.632 382 A CB -0.161 18.844 19.000 0.007 0.000 0.819 382 A HN 0.500 nan 8.150 nan 0.000 0.445 383 D N -0.273 120.132 120.400 0.009 0.000 2.097 383 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 383 D C 1.849 178.189 176.300 0.067 0.000 0.984 383 D CA 1.159 55.203 54.000 0.073 0.000 0.826 383 D CB -0.460 40.321 40.800 -0.032 0.000 0.973 383 D HN 0.294 nan 8.370 nan 0.000 0.460 384 L N 0.894 122.081 121.223 -0.060 0.000 2.081 384 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 384 L C 1.985 178.781 176.870 -0.125 0.000 1.080 384 L CA 1.814 56.577 54.840 -0.128 0.000 0.754 384 L CB -0.640 41.331 42.059 -0.147 0.000 0.893 384 L HN -0.011 nan 8.230 nan 0.000 0.433 385 A N -1.128 121.646 122.820 -0.076 0.000 2.014 385 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 385 A C 2.262 179.800 177.584 -0.076 0.000 1.163 385 A CA 1.269 53.269 52.037 -0.062 0.000 0.652 385 A CB -0.744 18.235 19.000 -0.034 0.000 0.808 385 A HN 0.534 nan 8.150 nan 0.000 0.449 386 A N -2.034 120.725 122.820 -0.102 0.000 2.220 386 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 386 A C 1.123 178.459 177.584 -0.414 0.000 1.176 386 A CA 0.709 52.633 52.037 -0.188 0.000 0.834 386 A CB -0.261 18.626 19.000 -0.188 0.000 0.868 386 A HN 0.588 nan 8.150 nan 0.000 0.488 387 H N -0.611 118.244 119.070 -0.359 0.000 2.649 387 H HA 0.312 4.868 4.556 -0.000 0.000 0.258 387 H C -0.066 174.322 175.328 -1.566 0.000 1.165 387 H CA 0.424 55.893 56.048 -0.965 0.000 1.006 387 H CB 0.656 29.952 29.762 -0.776 0.000 1.743 387 H HN 0.431 nan 8.280 nan 0.000 0.609 388 S N -0.246 114.952 115.700 -0.836 0.000 2.638 388 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 388 S C -1.135 173.380 174.600 -0.141 0.000 1.157 388 S CA -0.861 56.977 58.200 -0.602 0.000 0.826 388 S CB 2.501 65.535 63.200 -0.276 0.000 1.139 388 S HN 0.115 nan 8.310 nan 0.000 0.474 389 I N 1.291 121.861 120.570 0.001 0.000 2.787 389 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 389 I C -0.624 175.354 176.117 -0.232 0.000 1.365 389 I CA -0.003 61.321 61.300 0.040 0.000 1.029 389 I CB 2.371 40.519 38.000 0.245 0.000 1.313 389 I HN 1.022 nan 8.210 nan 0.000 0.431 390 S N 5.731 121.180 115.700 -0.419 0.000 2.549 390 S HA 0.268 4.738 4.470 -0.000 0.000 0.279 390 S C 1.011 175.536 174.600 -0.125 0.000 1.321 390 S CA -0.338 57.427 58.200 -0.725 0.000 1.054 390 S CB 0.422 63.292 63.200 -0.550 0.000 0.899 390 S HN 0.485 nan 8.310 nan 0.000 0.497 391 F N 1.196 121.041 119.950 -0.175 0.000 2.184 391 F HA -0.098 4.429 4.527 0.000 0.000 0.301 391 F C 2.420 178.246 175.800 0.044 0.000 1.076 391 F CA 1.526 59.518 58.000 -0.014 0.000 1.295 391 F CB -0.996 37.998 39.000 -0.010 0.000 1.026 391 F HN 0.846 nan 8.300 nan 0.000 0.494 392 E N 0.110 120.417 120.200 0.177 0.000 2.072 392 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 392 E C 2.309 178.975 176.600 0.109 0.000 0.982 392 E CA 1.285 57.757 56.400 0.121 0.000 0.803 392 E CB 0.003 29.742 29.700 0.065 0.000 0.755 392 E HN 0.269 nan 8.360 nan 0.000 0.453 393 E N -0.651 119.611 120.200 0.103 0.000 2.216 393 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 393 E C 1.468 178.151 176.600 0.139 0.000 0.988 393 E CA 0.727 57.187 56.400 0.099 0.000 0.834 393 E CB -0.343 29.408 29.700 0.084 0.000 0.772 393 E HN 0.500 nan 8.360 nan 0.000 0.479 394 F N 0.188 120.167 119.950 0.050 0.000 2.473 394 F HA 0.397 4.924 4.527 -0.000 0.000 0.294 394 F C 2.123 177.947 175.800 0.039 0.000 1.103 394 F CA 0.990 59.015 58.000 0.043 0.000 1.442 394 F CB -0.119 38.920 39.000 0.065 0.000 1.097 394 F HN 0.263 nan 8.300 nan 0.000 0.547 395 A N -0.257 122.649 122.820 0.142 0.000 2.206 395 A HA -0.032 4.288 4.320 -0.000 0.000 0.211 395 A C 1.970 179.552 177.584 -0.003 0.000 1.158 395 A CA 0.745 52.827 52.037 0.076 0.000 0.761 395 A CB -0.564 18.503 19.000 0.113 0.000 0.801 395 A HN 0.392 nan 8.150 nan 0.000 0.473 396 K N -0.470 119.915 120.400 -0.024 0.000 2.426 396 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 396 K C -0.306 176.258 176.600 -0.059 0.000 1.028 396 K CA -0.024 56.251 56.287 -0.021 0.000 1.047 396 K CB 0.397 32.898 32.500 0.002 0.000 0.821 396 K HN 0.254 nan 8.250 nan 0.000 0.513 397 V N 2.634 122.456 119.914 -0.153 0.000 2.427 397 V HA 0.031 4.151 4.120 -0.000 0.000 0.268 397 V C -0.478 175.573 176.094 -0.071 0.000 1.046 397 V CA -0.187 62.010 62.300 -0.171 0.000 0.970 397 V CB 0.841 32.406 31.823 -0.430 0.000 1.001 397 V HN 0.114 nan 8.190 nan 0.000 0.476 398 D N 3.748 124.135 120.400 -0.021 0.000 2.421 398 D HA 0.629 5.269 4.640 -0.000 0.000 0.254 398 D C 0.166 176.466 176.300 0.001 0.000 1.238 398 D CA 0.849 54.852 54.000 0.006 0.000 0.919 398 D CB 1.164 41.967 40.800 0.005 0.000 1.152 398 D HN 0.772 nan 8.370 nan 0.000 0.552 399 G N 3.209 112.009 108.800 -0.000 0.000 2.295 399 G HA2 0.029 3.989 3.960 -0.000 0.000 0.155 399 G HA3 0.029 3.989 3.960 -0.000 0.000 0.155 399 G C -1.215 173.672 174.900 -0.023 0.000 1.307 399 G CA -0.752 44.338 45.100 -0.018 0.000 1.140 399 G HN 0.377 nan 8.290 nan 0.000 0.470 400 E N -0.778 119.420 120.200 -0.004 0.000 2.212 400 E HA 0.632 4.982 4.350 -0.000 0.000 0.268 400 E C -1.033 175.603 176.600 0.060 0.000 0.902 400 E CA -0.788 55.617 56.400 0.008 0.000 0.779 400 E CB 2.877 32.565 29.700 -0.020 0.000 1.172 400 E HN 0.443 nan 8.360 nan 0.000 0.409 401 V N 1.965 121.947 119.914 0.113 0.000 2.709 401 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 401 V C -0.202 175.958 176.094 0.111 0.000 1.062 401 V CA -0.667 61.713 62.300 0.133 0.000 0.901 401 V CB 2.125 34.071 31.823 0.205 0.000 1.003 401 V HN 0.734 nan 8.190 nan 0.000 0.425 408 F N 1.935 121.800 119.950 -0.141 0.000 2.578 408 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 408 F C -0.785 174.986 175.800 -0.048 0.000 1.094 408 F CA -0.787 57.171 58.000 -0.070 0.000 0.923 408 F CB 1.610 40.653 39.000 0.072 0.000 1.230 408 F HN 0.538 nan 8.300 nan 0.000 0.450 409 R N 3.968 123.881 120.500 -0.977 0.000 2.574 409 R HA 0.690 5.030 4.340 -0.000 0.000 0.288 409 R C -0.427 175.199 176.300 -1.122 0.000 1.004 409 R CA -0.007 55.637 56.100 -0.760 0.000 0.895 409 R CB 1.727 31.811 30.300 -0.360 0.000 1.191 409 R HN 1.166 nan 8.270 nan 0.000 0.444 410 G N 2.937 111.373 108.800 -0.607 0.000 2.255 410 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 410 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 410 G C -1.640 173.296 174.900 0.060 0.000 1.307 410 G CA -0.884 44.046 45.100 -0.283 0.000 1.162 410 G HN 0.440 nan 8.290 nan 0.000 0.494 411 K N 0.915 121.429 120.400 0.191 0.000 2.235 411 K HA 0.524 4.844 4.320 -0.000 0.000 0.266 411 K C 1.265 178.043 176.600 0.296 0.000 0.980 411 K CA -0.194 56.214 56.287 0.202 0.000 0.849 411 K CB 1.907 34.483 32.500 0.127 0.000 1.098 411 K HN 0.763 nan 8.250 nan 0.000 0.445 412 G N 2.592 111.402 108.800 0.017 0.000 2.408 412 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 412 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 412 G C 1.281 176.328 174.900 0.244 0.000 1.150 412 G CA 0.898 45.876 45.100 -0.203 0.000 0.776 412 G HN 0.725 nan 8.290 nan 0.000 0.542 413 G N 1.602 110.491 108.800 0.148 0.000 2.453 413 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 413 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 413 G C 0.040 175.035 174.900 0.159 0.000 1.201 413 G CA 1.174 46.355 45.100 0.135 0.000 0.784 413 G HN 0.374 nan 8.290 nan 0.000 0.545 414 P HA -0.097 nan 4.420 nan 0.000 0.218 414 P C 1.484 178.932 177.300 0.246 0.000 1.148 414 P CA 0.605 63.810 63.100 0.175 0.000 0.822 414 P CB -0.072 31.736 31.700 0.180 0.000 0.784 415 F N 0.229 120.306 119.950 0.211 0.000 2.060 415 F HA -0.129 4.398 4.527 -0.000 0.000 0.295 415 F C 2.060 178.028 175.800 0.279 0.000 1.120 415 F CA 1.404 59.576 58.000 0.286 0.000 1.205 415 F CB -1.128 38.149 39.000 0.461 0.000 0.986 415 F HN -0.285 nan 8.300 nan 0.000 0.470 416 L N 0.057 121.433 121.223 0.255 0.000 2.081 416 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 416 L C 2.065 178.915 176.870 -0.033 0.000 1.080 416 L CA 1.671 56.510 54.840 -0.002 0.000 0.754 416 L CB -0.900 41.092 42.059 -0.113 0.000 0.893 416 L HN 0.159 nan 8.230 nan 0.000 0.433 417 D N -0.613 119.788 120.400 0.002 0.000 2.219 417 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 417 D C 2.365 178.643 176.300 -0.037 0.000 0.970 417 D CA 1.502 55.487 54.000 -0.025 0.000 0.851 417 D CB 0.036 40.837 40.800 0.002 0.000 0.943 417 D HN 0.380 nan 8.370 nan 0.000 0.488 418 S N -0.564 115.093 115.700 -0.072 0.000 2.428 418 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 418 S C 1.926 176.386 174.600 -0.233 0.000 1.014 418 S CA 0.359 58.456 58.200 -0.171 0.000 0.957 418 S CB -0.559 62.489 63.200 -0.253 0.000 0.784 418 S HN 0.109 nan 8.310 nan 0.000 0.499 419 F N 2.027 121.892 119.950 -0.142 0.000 2.187 419 F HA 0.283 4.810 4.527 0.000 0.000 0.295 419 F C 2.544 178.307 175.800 -0.061 0.000 1.091 419 F CA 0.766 58.740 58.000 -0.043 0.000 1.308 419 F CB -0.192 38.756 39.000 -0.087 0.000 1.030 419 F HN 0.099 nan 8.300 nan 0.000 0.487 420 K N 0.397 120.839 120.400 0.070 0.000 2.057 420 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 420 K C 1.918 178.481 176.600 -0.062 0.000 1.050 420 K CA 1.266 57.537 56.287 -0.026 0.000 0.935 420 K CB -0.201 32.258 32.500 -0.067 0.000 0.715 420 K HN 0.144 nan 8.250 nan 0.000 0.439 421 K N 0.525 120.892 120.400 -0.054 0.000 2.209 421 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 421 K C 2.187 178.740 176.600 -0.078 0.000 1.048 421 K CA 1.045 57.298 56.287 -0.058 0.000 0.940 421 K CB 0.016 32.487 32.500 -0.048 0.000 0.729 421 K HN 0.064 nan 8.250 nan 0.000 0.451 422 R N 0.881 121.320 120.500 -0.102 0.000 2.062 422 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 422 R C 2.278 178.401 176.300 -0.296 0.000 1.125 422 R CA 0.861 56.885 56.100 -0.128 0.000 0.966 422 R CB -0.174 30.108 30.300 -0.031 0.000 0.861 422 R HN 0.140 nan 8.270 nan 0.000 0.433 423 I N 1.163 121.400 120.570 -0.555 0.000 2.163 423 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 423 I C 1.791 177.742 176.117 -0.277 0.000 1.085 423 I CA 1.661 62.547 61.300 -0.691 0.000 1.347 423 I CB -0.031 37.530 38.000 -0.733 0.000 1.044 423 I HN 0.110 nan 8.210 nan 0.000 0.408 424 K N 0.432 120.737 120.400 -0.159 0.000 2.113 424 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 424 K C 2.294 178.897 176.600 0.005 0.000 1.047 424 K CA 1.836 58.105 56.287 -0.029 0.000 0.928 424 K CB -0.254 32.234 32.500 -0.021 0.000 0.716 424 K HN 0.331 nan 8.250 nan 0.000 0.446 425 R N 0.206 120.682 120.500 -0.041 0.000 2.100 425 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 425 R C 2.062 178.358 176.300 -0.007 0.000 1.091 425 R CA 0.987 57.081 56.100 -0.010 0.000 0.986 425 R CB -0.096 30.195 30.300 -0.016 0.000 0.888 425 R HN 0.144 nan 8.270 nan 0.000 0.444 426 I N 1.084 121.625 120.570 -0.049 0.000 2.315 426 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 426 I C 2.154 178.242 176.117 -0.048 0.000 1.117 426 I CA 1.066 62.343 61.300 -0.038 0.000 1.404 426 I CB -0.120 37.827 38.000 -0.089 0.000 1.071 426 I HN 0.244 nan 8.210 nan 0.000 0.419 427 L N -0.365 120.814 121.223 -0.073 0.000 2.141 427 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 427 L C 2.674 179.443 176.870 -0.168 0.000 1.094 427 L CA 1.157 55.906 54.840 -0.151 0.000 0.763 427 L CB -0.361 41.633 42.059 -0.107 0.000 0.908 427 L HN 0.261 nan 8.230 nan 0.000 0.437 428 S N -0.084 115.641 115.700 0.041 0.000 2.325 428 S HA -0.161 4.309 4.470 -0.000 0.000 0.214 428 S C 1.736 176.355 174.600 0.032 0.000 1.031 428 S CA 0.958 59.254 58.200 0.159 0.000 0.972 428 S CB -0.095 63.203 63.200 0.165 0.000 0.908 428 S HN 0.380 nan 8.310 nan 0.000 0.453 429 E N 0.803 120.999 120.200 -0.007 0.000 2.273 429 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 429 E C 1.306 177.788 176.600 -0.197 0.000 1.002 429 E CA 1.021 57.364 56.400 -0.095 0.000 0.828 429 E CB -0.172 29.514 29.700 -0.023 0.000 0.747 429 E HN 0.409 nan 8.360 nan 0.000 0.491 430 N N -0.743 117.915 118.700 -0.071 0.000 2.392 430 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 430 N C 0.753 176.216 175.510 -0.078 0.000 1.066 430 N CA 0.926 53.966 53.050 -0.016 0.000 0.895 430 N CB 0.987 39.470 38.487 -0.007 0.000 0.988 430 N HN 0.229 nan 8.380 nan 0.000 0.457 431 G N 0.249 108.996 108.800 -0.088 0.000 2.182 431 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 431 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 431 G C 0.826 175.674 174.900 -0.087 0.000 1.042 431 G CA 0.386 45.473 45.100 -0.021 0.000 0.775 431 G HN 0.460 nan 8.290 nan 0.000 0.501 432 A N -1.052 121.571 122.820 -0.328 0.000 2.259 432 A HA 0.484 4.804 4.320 -0.000 0.000 0.212 432 A C 1.227 178.459 177.584 -0.587 0.000 1.178 432 A CA 1.573 53.283 52.037 -0.545 0.000 0.734 432 A CB -0.323 18.187 19.000 -0.818 0.000 0.774 432 A HN 0.844 nan 8.150 nan 0.000 0.481 433 F N -2.962 117.031 119.950 0.072 0.000 2.825 433 F HA 0.315 4.842 4.527 -0.000 0.000 0.322 433 F C 0.117 175.968 175.800 0.085 0.000 1.127 433 F CA -1.968 56.067 58.000 0.058 0.000 1.164 433 F CB -0.376 38.638 39.000 0.023 0.000 1.101 433 F HN 0.156 nan 8.300 nan 0.000 0.529 434 F N 3.834 123.838 119.950 0.091 0.000 2.569 434 F HA 0.023 4.550 4.527 -0.000 0.000 0.395 434 F C 1.470 177.301 175.800 0.051 0.000 1.028 434 F CA 0.016 58.045 58.000 0.048 0.000 1.158 434 F CB 0.448 39.453 39.000 0.007 0.000 1.023 434 F HN 0.182 nan 8.300 nan 0.000 0.547 435 D N 3.076 123.252 120.400 -0.372 0.000 2.395 435 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 435 D C 1.470 177.538 176.300 -0.386 0.000 1.110 435 D CA 0.654 54.503 54.000 -0.252 0.000 0.835 435 D CB 0.253 40.962 40.800 -0.153 0.000 0.965 435 D HN 0.783 nan 8.370 nan 0.000 0.505 436 G N -0.828 107.444 108.800 -0.880 0.000 2.259 436 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 436 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 436 G C 1.137 175.638 174.900 -0.666 0.000 1.001 436 G CA 0.576 45.285 45.100 -0.652 0.000 0.627 436 G HN 0.810 nan 8.290 nan 0.000 0.501 437 S N -0.619 114.682 115.700 -0.665 0.000 3.526 437 S HA 0.788 5.258 4.470 -0.000 0.000 0.222 437 S C 0.918 175.339 174.600 -0.298 0.000 1.001 437 S CA 1.874 59.870 58.200 -0.340 0.000 0.831 437 S CB 0.001 63.090 63.200 -0.184 0.000 0.941 437 S HN 1.800 nan 8.310 nan 0.000 0.585 438 E N -0.045 119.992 120.200 -0.272 0.000 2.280 438 E HA 0.534 4.884 4.350 -0.000 0.000 0.261 438 E C 1.011 177.542 176.600 -0.115 0.000 1.088 438 E CA -0.453 55.868 56.400 -0.131 0.000 0.915 438 E CB -0.079 nan 29.700 nan 0.000 1.141 438 E HN 2.027 nan 8.360 nan 0.000 0.433 439 G N -0.189 108.638 108.800 0.045 0.000 2.175 439 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 439 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 439 G C 0.810 175.877 174.900 0.278 0.000 0.982 439 G CA 0.452 45.647 45.100 0.158 0.000 0.641 439 G HN 1.146 nan 8.290 nan 0.000 0.527 440 T N 1.772 116.529 114.554 0.338 0.000 2.596 440 T HA 0.395 4.745 4.350 -0.000 0.000 0.252 440 T C 1.270 176.024 174.700 0.091 0.000 1.033 440 T CA 1.399 63.702 62.100 0.338 0.000 1.215 440 T CB 0.289 69.302 68.868 0.242 0.000 1.011 440 T HN 1.073 nan 8.240 nan 0.000 0.498 441 G N 2.198 111.000 108.800 0.002 0.000 2.940 441 G HA2 0.316 4.276 3.960 -0.000 0.000 0.164 441 G HA3 0.316 4.276 3.960 -0.000 0.000 0.164 441 G C 0.507 175.299 174.900 -0.180 0.000 1.326 441 G CA -0.443 44.577 45.100 -0.133 0.000 1.020 441 G HN 0.796 nan 8.290 nan 0.000 0.586 442 H N -0.598 118.445 119.070 -0.044 0.000 2.497 442 H HA 0.219 4.775 4.556 -0.000 0.000 0.282 442 H C 2.568 177.844 175.328 -0.087 0.000 1.003 442 H CA 0.658 56.675 56.048 -0.052 0.000 1.307 442 H CB 0.421 30.167 29.762 -0.026 0.000 1.437 442 H HN 0.395 nan 8.280 nan 0.000 0.544 443 A N 0.321 123.140 122.820 -0.002 0.000 2.172 443 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 443 A C 1.686 179.173 177.584 -0.161 0.000 1.154 443 A CA 1.421 53.414 52.037 -0.072 0.000 0.701 443 A CB 0.046 18.985 19.000 -0.102 0.000 0.789 443 A HN 0.363 nan 8.150 nan 0.000 0.465 444 Q N -1.866 117.813 119.800 -0.202 0.000 2.620 444 Q HA 0.413 4.753 4.340 -0.000 0.000 0.232 444 Q C 0.800 176.702 176.000 -0.162 0.000 0.836 444 Q CA 1.564 57.184 55.803 -0.306 0.000 0.938 444 Q CB 0.442 28.797 28.738 -0.639 0.000 1.242 444 Q HN 0.479 nan 8.270 nan 0.000 0.624 449 F N -1.281 118.662 119.950 -0.011 0.000 2.817 449 F HA 0.905 5.432 4.527 -0.000 0.000 0.317 449 F C -0.268 175.504 175.800 -0.047 0.000 1.168 449 F CA -0.857 57.114 58.000 -0.047 0.000 0.911 449 F CB 0.837 39.774 39.000 -0.105 0.000 1.337 449 F HN 0.894 nan 8.300 nan 0.000 0.464 450 T N -1.210 113.234 114.554 -0.183 0.000 2.903 450 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 450 T C -1.460 172.900 174.700 -0.568 0.000 1.093 450 T CA -0.456 61.473 62.100 -0.285 0.000 1.002 450 T CB 1.892 70.732 68.868 -0.046 0.000 1.127 450 T HN 0.471 nan 8.240 nan 0.000 0.488 451 F N 2.292 122.090 119.950 -0.253 0.000 2.411 451 F HA 0.486 5.013 4.527 0.000 0.000 0.355 451 F C 0.672 176.405 175.800 -0.111 0.000 1.117 451 F CA -0.765 57.111 58.000 -0.206 0.000 1.139 451 F CB 0.902 39.861 39.000 -0.070 0.000 1.120 451 F HN 0.488 nan 8.300 nan 0.000 0.493 452 N N 3.625 122.206 118.700 -0.199 0.000 2.479 452 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 452 N C -0.234 175.083 175.510 -0.321 0.000 1.075 452 N CA -0.448 52.364 53.050 -0.397 0.000 0.967 452 N CB 1.188 39.111 38.487 -0.940 0.000 1.137 452 N HN 0.413 nan 8.380 nan 0.000 0.472 453 I N 1.572 122.028 120.570 -0.191 0.000 2.638 453 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 453 I C 0.325 176.280 176.117 -0.271 0.000 1.088 453 I CA 0.096 61.171 61.300 -0.376 0.000 1.397 453 I CB 0.607 38.345 38.000 -0.437 0.000 1.414 453 I HN 0.270 nan 8.210 nan 0.000 0.566 454 I N 4.878 125.257 120.570 -0.318 0.000 2.586 454 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 454 I C -1.044 175.109 176.117 0.060 0.000 1.147 454 I CA -0.372 60.898 61.300 -0.049 0.000 1.047 454 I CB 1.745 39.773 38.000 0.047 0.000 1.244 454 I HN 0.618 nan 8.210 nan 0.000 0.429 455 Q N 7.877 127.697 119.800 0.033 0.000 2.274 455 Q HA 0.557 4.897 4.340 -0.000 0.000 0.260 455 Q C -2.393 173.401 176.000 -0.343 0.000 0.974 455 Q CA -1.542 54.236 55.803 -0.042 0.000 0.876 455 Q CB 2.144 30.839 28.738 -0.072 0.000 1.297 455 Q HN 0.352 nan 8.270 nan 0.000 0.446 456 P HA 0.144 nan 4.420 nan 0.000 0.287 456 P C -1.176 175.875 177.300 -0.414 0.000 1.296 456 P CA -0.606 61.948 63.100 -0.910 0.000 0.811 456 P CB 0.638 31.779 31.700 -0.931 0.000 1.211 457 Y N 0.149 120.292 120.300 -0.263 0.000 2.610 457 Y HA -0.010 4.540 4.550 -0.000 0.000 0.332 457 Y C 2.069 177.914 175.900 -0.092 0.000 1.201 457 Y CA 0.822 58.848 58.100 -0.124 0.000 1.465 457 Y CB 0.176 38.587 38.460 -0.082 0.000 1.283 457 Y HN 0.258 nan 8.280 nan 0.000 0.563 458 Q N 1.823 121.681 119.800 0.095 0.000 2.352 458 Q HA 0.110 4.450 4.340 -0.000 0.000 0.212 458 Q C -0.574 175.465 176.000 0.065 0.000 0.888 458 Q CA 0.479 56.312 55.803 0.050 0.000 0.934 458 Q CB 0.329 29.080 28.738 0.021 0.000 1.093 458 Q HN 0.892 nan 8.270 nan 0.000 0.523 459 D N -2.712 117.739 120.400 0.086 0.000 2.665 459 D HA 0.529 5.169 4.640 -0.000 0.000 0.287 459 D C 0.340 176.653 176.300 0.022 0.000 1.266 459 D CA -0.206 53.826 54.000 0.054 0.000 0.830 459 D CB 0.433 41.256 40.800 0.039 0.000 1.356 459 D HN 0.056 nan 8.370 nan 0.000 0.437 460 G N 0.190 108.985 108.800 -0.007 0.000 2.641 460 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 460 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 460 G C 0.533 175.372 174.900 -0.102 0.000 1.315 460 G CA 0.593 45.661 45.100 -0.053 0.000 0.907 460 G HN 0.830 nan 8.290 nan 0.000 0.572 461 D N 0.609 120.929 120.400 -0.133 0.000 2.158 461 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 461 D C 0.472 176.661 176.300 -0.185 0.000 0.995 461 D CA 2.103 56.004 54.000 -0.164 0.000 0.846 461 D CB -0.313 40.400 40.800 -0.145 0.000 0.941 461 D HN 0.314 nan 8.370 nan 0.000 0.456 462 P HA 0.030 nan 4.420 nan 0.000 0.261 462 P C -0.117 177.105 177.300 -0.129 0.000 1.268 462 P CA -0.080 62.835 63.100 -0.307 0.000 0.833 462 P CB -0.211 31.015 31.700 -0.791 0.000 1.231 463 R N 1.454 121.928 120.500 -0.043 0.000 2.494 463 R HA 0.257 4.597 4.340 -0.000 0.000 0.291 463 R C 0.636 177.003 176.300 0.111 0.000 0.953 463 R CA 1.537 57.683 56.100 0.076 0.000 1.098 463 R CB -0.710 29.644 30.300 0.090 0.000 0.911 463 R HN 0.313 nan 8.270 nan 0.000 0.407 467 P HA 0.156 nan 4.420 nan 0.000 0.275 467 P C -0.401 177.008 177.300 0.183 0.000 1.270 467 P CA -0.225 63.019 63.100 0.239 0.000 0.791 467 P CB 0.600 32.355 31.700 0.091 0.000 1.089 468 T N 0.940 115.582 114.554 0.145 0.000 2.737 468 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 468 T C 0.282 175.052 174.700 0.117 0.000 0.922 468 T CA 0.132 62.303 62.100 0.118 0.000 1.079 468 T CB -0.697 68.233 68.868 0.104 0.000 0.892 468 T HN 0.168 nan 8.240 nan 0.000 0.514 469 I N 4.100 124.746 120.570 0.127 0.000 2.465 469 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 469 I C -0.935 175.189 176.117 0.013 0.000 1.014 469 I CA -1.031 60.312 61.300 0.071 0.000 1.093 469 I CB 2.019 40.079 38.000 0.100 0.000 1.267 469 I HN 0.310 nan 8.210 nan 0.000 0.431 470 L N 8.118 129.315 121.223 -0.043 0.000 2.343 470 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 470 L C -1.048 175.718 176.870 -0.173 0.000 0.996 470 L CA -0.129 54.628 54.840 -0.138 0.000 0.831 470 L CB 1.241 43.209 42.059 -0.152 0.000 1.232 470 L HN 0.393 nan 8.230 nan 0.000 0.413 471 I N 5.687 126.106 120.570 -0.252 0.000 2.406 471 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 471 I C -0.392 175.635 176.117 -0.151 0.000 0.999 471 I CA -0.389 60.801 61.300 -0.183 0.000 1.124 471 I CB 1.553 39.416 38.000 -0.227 0.000 1.289 471 I HN 0.697 nan 8.210 nan 0.000 0.441 472 Q N 6.395 126.153 119.800 -0.070 0.000 2.626 472 Q HA 0.658 4.998 4.340 -0.000 0.000 0.300 472 Q C -3.007 172.994 176.000 0.002 0.000 0.988 472 Q CA -1.918 53.866 55.803 -0.030 0.000 0.761 472 Q CB 1.764 30.493 28.738 -0.015 0.000 1.494 472 Q HN 0.198 nan 8.270 nan 0.000 0.439 473 P HA 0.239 nan 4.420 nan 0.000 0.277 473 P C -0.933 176.375 177.300 0.014 0.000 1.240 473 P CA -0.444 62.668 63.100 0.020 0.000 0.798 473 P CB 0.455 32.166 31.700 0.019 0.000 0.979 474 N N 1.938 120.649 118.700 0.019 0.000 2.453 474 N HA 0.121 4.861 4.740 -0.000 0.000 0.253 474 N C 0.190 175.707 175.510 0.012 0.000 1.252 474 N CA 0.235 53.294 53.050 0.015 0.000 0.917 474 N CB 0.099 38.597 38.487 0.019 0.000 1.117 474 N HN 0.399 nan 8.380 nan 0.000 0.442 475 N N 0.000 118.705 118.700 0.008 0.000 1.763 475 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 475 N CA 0.000 53.054 53.050 0.006 0.000 0.885 475 N CB 0.000 38.489 38.487 0.003 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667