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 3b8w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAATVVINR RALRHNLQRL RELAPASKMV AVVKANAYGH GLLETARTLP DATA SEQUENCE DADAFGVARL EEALRLRAGG ITKPVLLLEG FFDARDLPTI SAQHFHTAVH DATA SEQUENCE NEEQLAALEE ASLDEPVTVW MXLDTGMHRL GVRPEQAEAF YHRLTQCKNV DATA SEQUENCE RQPVNIVSHF ARADEPKCGA TEKQLAIFNT FCEGKPGQRS IAASGGILLW DATA SEQUENCE PQSHFDWVRP GIILYGVSPL PDRSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEGLP VERIAEMTKV SAYELITRLT DATA SEQUENCE SRVAMKYVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 Q N -0.375 119.398 119.800 -0.045 0.000 2.126 2 Q HA 0.719 5.060 4.340 0.000 0.000 0.233 2 Q C 0.364 176.326 176.000 -0.064 0.000 0.788 2 Q CA 0.294 56.066 55.803 -0.051 0.000 0.968 2 Q CB 1.647 30.358 28.738 -0.044 0.000 1.163 2 Q HN 0.831 nan 8.270 nan 0.000 0.471 3 A N 1.201 123.982 122.820 -0.065 0.000 3.179 3 A HA 0.781 5.102 4.320 0.000 0.000 0.213 3 A C -0.088 177.441 177.584 -0.091 0.000 1.752 3 A CA -0.124 51.867 52.037 -0.077 0.000 0.857 3 A CB -0.475 18.484 19.000 -0.068 0.000 1.798 3 A HN 0.237 nan 8.150 nan 0.000 0.606 4 A N 0.018 122.781 122.820 -0.096 0.000 2.550 4 A HA 0.456 4.776 4.320 0.000 0.000 0.263 4 A C 0.169 177.689 177.584 -0.105 0.000 1.065 4 A CA 1.185 53.156 52.037 -0.110 0.000 0.786 4 A CB -1.219 17.724 19.000 -0.095 0.000 0.985 4 A HN 0.769 nan 8.150 nan 0.000 0.518 5 T N 2.021 116.497 114.554 -0.130 0.000 2.956 5 T HA 0.458 4.808 4.350 0.000 0.000 0.312 5 T C -0.812 173.790 174.700 -0.163 0.000 1.151 5 T CA -0.469 61.555 62.100 -0.127 0.000 1.024 5 T CB 1.674 70.478 68.868 -0.108 0.000 1.140 5 T HN 0.441 nan 8.240 nan 0.000 0.473 6 V N 3.154 122.970 119.914 -0.163 0.000 2.384 6 V HA 0.470 4.590 4.120 0.000 0.000 0.287 6 V C -0.287 175.688 176.094 -0.199 0.000 1.020 6 V CA -0.590 61.599 62.300 -0.185 0.000 0.850 6 V CB 1.659 33.376 31.823 -0.176 0.000 0.987 6 V HN 0.740 nan 8.190 nan 0.000 0.436 7 V N 6.594 126.412 119.914 -0.161 0.000 2.370 7 V HA 0.458 4.578 4.120 0.000 0.000 0.279 7 V C -0.109 175.912 176.094 -0.121 0.000 1.029 7 V CA -0.519 61.689 62.300 -0.153 0.000 0.870 7 V CB 1.573 33.344 31.823 -0.087 0.000 0.984 7 V HN 0.557 nan 8.190 nan 0.000 0.451 8 I N 4.460 124.908 120.570 -0.203 0.000 2.330 8 I HA 0.322 4.492 4.170 0.000 0.000 0.289 8 I C 0.225 176.387 176.117 0.074 0.000 1.001 8 I CA -0.449 60.822 61.300 -0.047 0.000 1.193 8 I CB 1.337 39.251 38.000 -0.143 0.000 1.345 8 I HN 0.537 nan 8.210 nan 0.000 0.461 9 N N 6.618 125.391 118.700 0.123 0.000 2.415 9 N HA 0.160 4.900 4.740 0.000 0.000 0.246 9 N C 1.061 176.660 175.510 0.147 0.000 1.078 9 N CA -0.092 53.028 53.050 0.117 0.000 0.942 9 N CB 0.798 39.340 38.487 0.092 0.000 1.140 9 N HN 0.442 nan 8.380 nan 0.000 0.501 10 R N 2.291 122.886 120.500 0.160 0.000 2.189 10 R HA -0.090 4.251 4.340 0.000 0.000 0.223 10 R C 1.648 178.011 176.300 0.105 0.000 1.092 10 R CA 0.908 57.099 56.100 0.151 0.000 0.989 10 R CB 0.151 30.538 30.300 0.145 0.000 0.876 10 R HN 0.465 nan 8.270 nan 0.000 0.457 11 R N 0.942 121.496 120.500 0.090 0.000 2.161 11 R HA 0.064 4.404 4.340 0.000 0.000 0.213 11 R C 1.951 178.303 176.300 0.087 0.000 1.055 11 R CA 1.154 57.300 56.100 0.076 0.000 0.996 11 R CB -0.068 30.267 30.300 0.058 0.000 0.901 11 R HN 0.144 nan 8.270 nan 0.000 0.456 12 A N 0.710 123.579 122.820 0.081 0.000 1.968 12 A HA -0.025 4.295 4.320 0.000 0.000 0.217 12 A C 1.882 179.529 177.584 0.104 0.000 1.169 12 A CA 0.783 52.870 52.037 0.084 0.000 0.638 12 A CB -0.440 18.600 19.000 0.067 0.000 0.812 12 A HN 0.335 nan 8.150 nan 0.000 0.446 13 L N 0.172 121.444 121.223 0.081 0.000 2.017 13 L HA -0.108 4.232 4.340 0.000 0.000 0.208 13 L C 2.510 179.388 176.870 0.014 0.000 1.073 13 L CA 1.840 56.697 54.840 0.028 0.000 0.745 13 L CB -0.722 41.371 42.059 0.057 0.000 0.894 13 L HN 0.357 nan 8.230 nan 0.000 0.432 14 R N -1.808 118.720 120.500 0.047 0.000 2.096 14 R HA -0.214 4.127 4.340 0.000 0.000 0.235 14 R C 2.253 178.567 176.300 0.023 0.000 1.127 14 R CA 1.426 57.543 56.100 0.029 0.000 0.968 14 R CB -0.742 29.583 30.300 0.043 0.000 0.861 14 R HN 0.525 nan 8.270 nan 0.000 0.440 15 H N 1.329 120.391 119.070 -0.014 0.000 2.352 15 H HA -0.075 4.481 4.556 0.000 0.000 0.299 15 H C 1.663 176.973 175.328 -0.029 0.000 1.097 15 H CA 1.979 58.019 56.048 -0.014 0.000 1.311 15 H CB 0.005 29.767 29.762 -0.001 0.000 1.377 15 H HN 0.107 nan 8.280 nan 0.000 0.504 16 N N 0.443 119.145 118.700 0.004 0.000 2.188 16 N HA -0.135 4.606 4.740 0.000 0.000 0.184 16 N C 2.156 177.578 175.510 -0.147 0.000 1.018 16 N CA 1.000 54.009 53.050 -0.068 0.000 0.858 16 N CB -0.404 38.058 38.487 -0.042 0.000 0.989 16 N HN 0.405 nan 8.380 nan 0.000 0.426 17 L N 0.713 121.855 121.223 -0.136 0.000 2.046 17 L HA -0.204 4.137 4.340 0.000 0.000 0.208 17 L C 2.290 179.072 176.870 -0.147 0.000 1.077 17 L CA 1.528 56.283 54.840 -0.142 0.000 0.747 17 L CB -0.097 41.894 42.059 -0.113 0.000 0.896 17 L HN 0.167 nan 8.230 nan 0.000 0.432 18 Q N -0.128 119.577 119.800 -0.157 0.000 2.187 18 Q HA -0.221 4.119 4.340 0.000 0.000 0.199 18 Q C 2.087 177.972 176.000 -0.192 0.000 0.957 18 Q CA 1.134 56.842 55.803 -0.158 0.000 0.857 18 Q CB -0.083 28.574 28.738 -0.135 0.000 0.929 18 Q HN 0.186 nan 8.270 nan 0.000 0.453 19 R N -0.014 120.319 120.500 -0.279 0.000 2.096 19 R HA -0.018 4.322 4.340 0.000 0.000 0.235 19 R C 1.740 177.959 176.300 -0.136 0.000 1.127 19 R CA 1.503 57.460 56.100 -0.240 0.000 0.968 19 R CB -0.623 29.493 30.300 -0.307 0.000 0.861 19 R HN 0.449 nan 8.270 nan 0.000 0.440 20 L N -0.116 121.024 121.223 -0.139 0.000 2.217 20 L HA -0.013 4.327 4.340 0.000 0.000 0.211 20 L C 2.289 179.079 176.870 -0.134 0.000 1.107 20 L CA 1.105 55.868 54.840 -0.128 0.000 0.783 20 L CB -0.233 41.738 42.059 -0.145 0.000 0.919 20 L HN 0.165 nan 8.230 nan 0.000 0.442 21 R N -0.107 120.315 120.500 -0.131 0.000 2.189 21 R HA -0.104 4.237 4.340 0.000 0.000 0.218 21 R C 1.809 178.053 176.300 -0.094 0.000 1.074 21 R CA 0.828 56.855 56.100 -0.122 0.000 0.991 21 R CB -0.112 30.119 30.300 -0.116 0.000 0.883 21 R HN 0.474 nan 8.270 nan 0.000 0.457 22 E N 0.596 120.746 120.200 -0.083 0.000 2.216 22 E HA -0.045 4.305 4.350 0.000 0.000 0.192 22 E C 1.799 178.382 176.600 -0.028 0.000 0.988 22 E CA 0.619 56.987 56.400 -0.053 0.000 0.834 22 E CB 0.169 29.837 29.700 -0.053 0.000 0.772 22 E HN 0.283 nan 8.360 nan 0.000 0.479 23 L N -0.149 121.052 121.223 -0.036 0.000 2.270 23 L HA 0.110 4.450 4.340 0.000 0.000 0.210 23 L C 1.215 178.096 176.870 0.019 0.000 1.104 23 L CA 0.250 55.093 54.840 0.006 0.000 0.804 23 L CB 0.254 42.312 42.059 -0.002 0.000 0.937 23 L HN -0.035 nan 8.230 nan 0.000 0.450 24 A N -0.069 122.686 122.820 -0.108 0.000 3.248 24 A HA 0.365 4.685 4.320 0.000 0.000 0.315 24 A C -1.667 175.861 177.584 -0.093 0.000 0.974 24 A CA -0.886 51.025 52.037 -0.210 0.000 0.939 24 A CB -0.168 18.503 19.000 -0.548 0.000 1.061 24 A HN -0.041 nan 8.150 nan 0.000 0.481 25 P HA -0.127 nan 4.420 nan 0.000 0.223 25 P C 0.866 178.146 177.300 -0.033 0.000 1.144 25 P CA 1.710 64.791 63.100 -0.031 0.000 0.783 25 P CB 0.316 32.010 31.700 -0.009 0.000 0.771 26 A N -1.176 121.640 122.820 -0.008 0.000 2.535 26 A HA 0.391 4.711 4.320 0.000 0.000 0.273 26 A C 0.503 178.064 177.584 -0.038 0.000 1.267 26 A CA -0.062 51.968 52.037 -0.011 0.000 0.940 26 A CB 0.086 19.103 19.000 0.029 0.000 1.101 26 A HN 0.077 nan 8.150 nan 0.000 0.521 27 S N 0.294 115.939 115.700 -0.091 0.000 2.526 27 S HA 0.443 4.913 4.470 0.000 0.000 0.293 27 S C -0.349 174.072 174.600 -0.298 0.000 1.092 27 S CA -0.764 57.344 58.200 -0.154 0.000 0.980 27 S CB 1.696 64.844 63.200 -0.087 0.000 1.048 27 S HN 0.435 nan 8.310 nan 0.000 0.483 28 K N 0.946 120.999 120.400 -0.577 0.000 2.138 28 K HA 0.405 4.725 4.320 0.000 0.000 0.251 28 K C -0.678 175.653 176.600 -0.447 0.000 1.015 28 K CA -0.517 55.302 56.287 -0.779 0.000 0.917 28 K CB 0.352 31.797 32.500 -1.757 0.000 1.021 28 K HN 0.353 nan 8.250 nan 0.000 0.485 29 M N 1.560 120.988 119.600 -0.286 0.000 2.205 29 M HA 0.179 4.659 4.480 0.000 0.000 0.344 29 M C -1.335 175.013 176.300 0.081 0.000 1.085 29 M CA -0.497 54.753 55.300 -0.082 0.000 1.001 29 M CB 1.732 34.246 32.600 -0.142 0.000 1.626 29 M HN 0.186 nan 8.290 nan 0.000 0.442 30 V N 4.659 124.642 119.914 0.115 0.000 2.259 30 V HA 0.549 4.669 4.120 0.000 0.000 0.267 30 V C 0.130 176.202 176.094 -0.038 0.000 1.051 30 V CA -1.077 61.259 62.300 0.060 0.000 0.830 30 V CB 0.491 32.330 31.823 0.027 0.000 1.080 30 V HN 0.941 nan 8.190 nan 0.000 0.467 31 A N 5.170 127.923 122.820 -0.111 0.000 2.476 31 A HA 0.430 4.750 4.320 0.000 0.000 0.275 31 A C 0.110 177.746 177.584 0.088 0.000 1.133 31 A CA -0.009 51.996 52.037 -0.053 0.000 0.797 31 A CB -0.007 18.957 19.000 -0.059 0.000 1.081 31 A HN 0.629 nan 8.150 nan 0.000 0.510 32 V N 4.643 124.584 119.914 0.045 0.000 2.427 32 V HA 0.208 4.328 4.120 0.000 0.000 0.268 32 V C 0.934 177.159 176.094 0.217 0.000 1.046 32 V CA 0.460 62.835 62.300 0.124 0.000 0.970 32 V CB 0.938 32.832 31.823 0.118 0.000 1.001 32 V HN 0.973 nan 8.190 nan 0.000 0.476 33 V N 2.466 122.541 119.914 0.268 0.000 2.988 33 V HA 0.315 4.435 4.120 0.000 0.000 0.356 33 V C 0.653 176.902 176.094 0.257 0.000 1.380 33 V CA -0.653 61.826 62.300 0.298 0.000 1.184 33 V CB -0.501 31.442 31.823 0.200 0.000 1.204 33 V HN 0.835 nan 8.190 nan 0.000 0.530 34 K N 0.960 121.526 120.400 0.277 0.000 2.230 34 K HA 0.640 4.960 4.320 0.000 0.000 0.253 34 K C 0.667 177.348 176.600 0.134 0.000 1.008 34 K CA 0.271 56.655 56.287 0.161 0.000 0.910 34 K CB 0.651 33.224 32.500 0.121 0.000 0.994 34 K HN 1.294 nan 8.250 nan 0.000 0.495 35 A N 1.597 124.446 122.820 0.048 0.000 2.667 35 A HA -0.232 4.089 4.320 0.000 0.000 0.298 35 A C 0.347 177.958 177.584 0.045 0.000 1.483 35 A CA 1.015 53.056 52.037 0.007 0.000 0.738 35 A CB -2.458 16.489 19.000 -0.088 0.000 1.067 35 A HN 1.083 nan 8.150 nan 0.000 0.451 36 N N -2.218 116.523 118.700 0.068 0.000 2.740 36 N HA 0.045 4.785 4.740 0.000 0.000 0.248 36 N C 0.505 176.097 175.510 0.137 0.000 1.062 36 N CA 2.413 55.514 53.050 0.084 0.000 0.704 36 N CB -1.554 36.971 38.487 0.063 0.000 0.968 36 N HN 2.413 nan 8.380 nan 0.000 0.547 37 A N -0.293 122.640 122.820 0.189 0.000 2.687 37 A HA -0.215 4.105 4.320 0.000 0.000 0.299 37 A C 0.677 178.375 177.584 0.190 0.000 1.497 37 A CA 1.362 53.558 52.037 0.265 0.000 0.751 37 A CB -2.380 16.778 19.000 0.263 0.000 1.048 37 A HN 1.345 nan 8.150 nan 0.000 0.464 38 Y N -3.157 117.094 120.300 -0.083 0.000 3.929 38 Y HA -0.122 4.428 4.550 0.000 0.000 0.225 38 Y C 1.982 177.861 175.900 -0.035 0.000 1.200 38 Y CA 1.965 59.990 58.100 -0.125 0.000 1.791 38 Y CB -1.689 36.506 38.460 -0.443 0.000 1.561 38 Y HN 2.414 nan 8.280 nan 0.000 0.657 39 G N -1.783 107.071 108.800 0.089 0.000 2.176 39 G HA2 -0.387 3.573 3.960 0.000 0.000 0.253 39 G HA3 -0.387 3.573 3.960 0.000 0.000 0.253 39 G C 0.524 175.371 174.900 -0.088 0.000 0.979 39 G CA 0.587 45.678 45.100 -0.015 0.000 0.641 39 G HN 0.629 nan 8.290 nan 0.000 0.530 40 H N -0.005 119.062 119.070 -0.004 0.000 2.595 40 H HA 0.472 5.029 4.556 0.000 0.000 0.265 40 H C 1.542 176.979 175.328 0.181 0.000 0.953 40 H CA 1.303 57.393 56.048 0.069 0.000 1.197 40 H CB 0.820 30.638 29.762 0.094 0.000 1.438 40 H HN 1.474 nan 8.280 nan 0.000 0.531 41 G N 0.580 109.539 108.800 0.265 0.000 3.353 41 G HA2 -0.163 3.797 3.960 0.000 0.000 0.682 41 G HA3 -0.163 3.797 3.960 0.000 0.000 0.682 41 G C 0.365 175.363 174.900 0.164 0.000 1.192 41 G CA -0.076 45.164 45.100 0.234 0.000 1.111 41 G HN 0.297 nan 8.290 nan 0.000 0.493 42 L N 2.721 124.002 121.223 0.096 0.000 2.013 42 L HA 0.035 4.375 4.340 0.000 0.000 0.212 42 L C 2.458 179.304 176.870 -0.039 0.000 1.073 42 L CA 3.163 58.026 54.840 0.038 0.000 0.753 42 L CB -0.200 41.869 42.059 0.017 0.000 0.890 42 L HN 0.823 nan 8.230 nan 0.000 0.432 43 L N -1.442 119.754 121.223 -0.045 0.000 2.249 43 L HA 0.045 4.385 4.340 0.000 0.000 0.207 43 L C 2.300 179.095 176.870 -0.125 0.000 1.090 43 L CA 1.015 55.793 54.840 -0.102 0.000 0.802 43 L CB -0.500 41.515 42.059 -0.075 0.000 0.947 43 L HN 0.179 nan 8.230 nan 0.000 0.453 44 E N -0.554 119.571 120.200 -0.125 0.000 2.106 44 E HA -0.129 4.221 4.350 0.000 0.000 0.192 44 E C 2.066 178.607 176.600 -0.098 0.000 0.984 44 E CA 1.586 57.834 56.400 -0.253 0.000 0.806 44 E CB -0.459 28.829 29.700 -0.685 0.000 0.750 44 E HN 0.449 nan 8.360 nan 0.000 0.458 45 T N 1.083 115.661 114.554 0.039 0.000 2.867 45 T HA -0.047 4.303 4.350 0.000 0.000 0.268 45 T C 1.874 176.598 174.700 0.039 0.000 1.057 45 T CA 1.219 63.389 62.100 0.118 0.000 1.136 45 T CB -0.065 68.940 68.868 0.229 0.000 0.874 45 T HN 0.248 nan 8.240 nan 0.000 0.466 46 A N 1.879 124.619 122.820 -0.133 0.000 1.897 46 A HA -0.032 4.288 4.320 0.000 0.000 0.215 46 A C 2.327 179.868 177.584 -0.071 0.000 1.181 46 A CA 0.921 52.731 52.037 -0.378 0.000 0.620 46 A CB -0.366 18.115 19.000 -0.866 0.000 0.821 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 R N -0.635 119.816 120.500 -0.081 0.000 2.189 47 R HA -0.057 4.283 4.340 0.000 0.000 0.223 47 R C 1.536 177.846 176.300 0.016 0.000 1.092 47 R CA 1.521 57.604 56.100 -0.028 0.000 0.989 47 R CB -0.503 29.753 30.300 -0.074 0.000 0.876 47 R HN 0.476 nan 8.270 nan 0.000 0.457 48 T N 0.681 115.253 114.554 0.030 0.000 3.067 48 T HA 0.125 4.475 4.350 0.000 0.000 0.261 48 T C 0.946 175.694 174.700 0.081 0.000 1.110 48 T CA 0.644 62.776 62.100 0.053 0.000 1.113 48 T CB 0.214 69.125 68.868 0.072 0.000 0.917 48 T HN 0.094 nan 8.240 nan 0.000 0.499 49 L N 2.361 123.666 121.223 0.137 0.000 2.892 49 L HA 0.258 4.598 4.340 0.000 0.000 0.251 49 L C -1.631 175.349 176.870 0.184 0.000 1.339 49 L CA -1.387 53.541 54.840 0.148 0.000 0.900 49 L CB 0.984 43.144 42.059 0.169 0.000 1.246 49 L HN -0.067 nan 8.230 nan 0.000 0.524 50 P HA -0.135 nan 4.420 nan 0.000 0.239 50 P C 0.639 177.968 177.300 0.049 0.000 1.184 50 P CA 0.929 64.099 63.100 0.116 0.000 0.760 50 P CB 0.417 32.163 31.700 0.077 0.000 0.884 51 D N -0.071 120.337 120.400 0.013 0.000 2.354 51 D HA 0.112 4.753 4.640 0.000 0.000 0.209 51 D C 0.619 176.866 176.300 -0.088 0.000 1.015 51 D CA -0.072 53.910 54.000 -0.032 0.000 0.867 51 D CB -0.192 40.587 40.800 -0.034 0.000 0.933 51 D HN -0.009 nan 8.370 nan 0.000 0.520 52 A N 0.564 123.294 122.820 -0.151 0.000 2.511 52 A HA 0.033 4.353 4.320 0.000 0.000 0.242 52 A C 1.105 178.533 177.584 -0.260 0.000 1.069 52 A CA 0.006 51.866 52.037 -0.296 0.000 0.763 52 A CB 0.263 18.880 19.000 -0.638 0.000 1.001 52 A HN 0.213 nan 8.150 nan 0.000 0.498 53 D N 0.894 121.199 120.400 -0.157 0.000 2.178 53 D HA 0.155 4.795 4.640 0.000 0.000 0.202 53 D C 0.812 177.157 176.300 0.074 0.000 0.974 53 D CA 1.997 55.998 54.000 0.002 0.000 0.841 53 D CB 0.139 40.941 40.800 0.003 0.000 0.953 53 D HN 0.762 nan 8.370 nan 0.000 0.478 54 A N -0.656 122.111 122.820 -0.089 0.000 2.564 54 A HA 0.581 4.901 4.320 0.000 0.000 0.291 54 A C -1.841 175.484 177.584 -0.432 0.000 1.102 54 A CA -0.718 51.225 52.037 -0.158 0.000 0.660 54 A CB 0.756 19.762 19.000 0.010 0.000 1.283 54 A HN -0.014 nan 8.150 nan 0.000 0.430 55 F N -0.055 119.897 119.950 0.003 0.000 2.520 55 F HA 0.628 5.155 4.527 0.000 0.000 0.322 55 F C 0.869 176.639 175.800 -0.050 0.000 1.103 55 F CA -0.227 57.765 58.000 -0.013 0.000 0.926 55 F CB 2.776 41.772 39.000 -0.007 0.000 1.154 55 F HN 0.807 nan 8.300 nan 0.000 0.453 56 G N 1.579 110.470 108.800 0.151 0.000 2.379 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.327 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.327 56 G C -1.320 173.617 174.900 0.061 0.000 1.145 56 G CA -0.759 44.367 45.100 0.042 0.000 0.905 56 G HN 0.694 nan 8.290 nan 0.000 0.466 57 V N -0.710 119.203 119.914 -0.002 0.000 3.130 57 V HA 0.855 4.975 4.120 0.000 0.000 0.310 57 V C 0.789 176.872 176.094 -0.019 0.000 1.158 57 V CA -0.246 62.051 62.300 -0.005 0.000 1.029 57 V CB 1.361 33.145 31.823 -0.065 0.000 1.057 57 V HN 0.999 nan 8.190 nan 0.000 0.436 58 A N 1.431 124.255 122.820 0.006 0.000 1.935 58 A HA 0.420 4.740 4.320 0.000 0.000 0.214 58 A C 1.276 178.875 177.584 0.025 0.000 1.178 58 A CA 0.738 52.792 52.037 0.029 0.000 0.640 58 A CB -0.126 18.905 19.000 0.051 0.000 0.825 58 A HN 0.849 nan 8.150 nan 0.000 0.447 59 R N -2.117 118.372 120.500 -0.019 0.000 2.854 59 R HA 0.514 4.854 4.340 0.000 0.000 0.271 59 R C 0.605 176.804 176.300 -0.169 0.000 0.994 59 R CA -0.701 55.355 56.100 -0.072 0.000 0.945 59 R CB 1.114 31.451 30.300 0.062 0.000 1.194 59 R HN 0.153 nan 8.270 nan 0.000 0.476 60 L N 1.724 122.801 121.223 -0.243 0.000 2.079 60 L HA -0.138 4.202 4.340 0.000 0.000 0.210 60 L C 1.075 177.869 176.870 -0.126 0.000 1.081 60 L CA 2.003 56.722 54.840 -0.202 0.000 0.752 60 L CB -0.258 41.713 42.059 -0.148 0.000 0.896 60 L HN 0.703 nan 8.230 nan 0.000 0.433 61 E N -0.117 120.047 120.200 -0.060 0.000 2.118 61 E HA -0.234 4.116 4.350 0.000 0.000 0.195 61 E C 2.044 178.623 176.600 -0.034 0.000 0.992 61 E CA 1.750 58.140 56.400 -0.017 0.000 0.804 61 E CB -0.300 29.411 29.700 0.017 0.000 0.741 61 E HN 0.629 nan 8.360 nan 0.000 0.458 62 E N 0.397 120.561 120.200 -0.061 0.000 2.106 62 E HA -0.102 4.248 4.350 0.000 0.000 0.192 62 E C 2.097 178.628 176.600 -0.115 0.000 0.984 62 E CA 0.878 57.240 56.400 -0.064 0.000 0.806 62 E CB -0.156 29.514 29.700 -0.050 0.000 0.750 62 E HN 0.305 nan 8.360 nan 0.000 0.458 63 A N 1.331 124.010 122.820 -0.234 0.000 1.898 63 A HA -0.124 4.196 4.320 0.000 0.000 0.216 63 A C 2.199 179.688 177.584 -0.157 0.000 1.181 63 A CA 0.926 52.708 52.037 -0.425 0.000 0.620 63 A CB -0.590 17.747 19.000 -1.104 0.000 0.819 63 A HN 0.116 nan 8.150 nan 0.000 0.442 64 L N -1.121 120.092 121.223 -0.016 0.000 2.083 64 L HA -0.144 4.196 4.340 0.000 0.000 0.209 64 L C 2.761 179.693 176.870 0.102 0.000 1.083 64 L CA 1.569 56.524 54.840 0.191 0.000 0.752 64 L CB -0.383 41.765 42.059 0.148 0.000 0.899 64 L HN 0.440 nan 8.230 nan 0.000 0.433 65 R N 0.322 120.842 120.500 0.033 0.000 2.115 65 R HA -0.122 4.218 4.340 0.000 0.000 0.230 65 R C 2.240 178.543 176.300 0.005 0.000 1.111 65 R CA 0.989 57.099 56.100 0.017 0.000 0.976 65 R CB -0.034 30.266 30.300 -0.000 0.000 0.870 65 R HN 0.332 nan 8.270 nan 0.000 0.445 66 L N 0.058 121.277 121.223 -0.006 0.000 2.044 66 L HA -0.111 4.229 4.340 0.000 0.000 0.205 66 L C 2.589 179.477 176.870 0.030 0.000 1.075 66 L CA 0.947 55.768 54.840 -0.032 0.000 0.747 66 L CB -0.364 41.649 42.059 -0.076 0.000 0.903 66 L HN 0.116 nan 8.230 nan 0.000 0.435 67 R N 0.231 120.801 120.500 0.116 0.000 2.096 67 R HA -0.097 4.243 4.340 0.000 0.000 0.235 67 R C 2.245 178.584 176.300 0.066 0.000 1.127 67 R CA 1.401 57.576 56.100 0.125 0.000 0.968 67 R CB -0.821 29.594 30.300 0.191 0.000 0.861 67 R HN 0.347 nan 8.270 nan 0.000 0.440 68 A N 0.358 123.212 122.820 0.057 0.000 1.972 68 A HA -0.048 4.272 4.320 0.000 0.000 0.219 68 A C 2.192 179.786 177.584 0.016 0.000 1.169 68 A CA 1.691 53.748 52.037 0.034 0.000 0.635 68 A CB -0.681 18.338 19.000 0.032 0.000 0.810 68 A HN 0.413 nan 8.150 nan 0.000 0.446 69 G N -2.277 106.526 108.800 0.005 0.000 2.920 69 G HA2 0.365 4.325 3.960 0.000 0.000 0.208 69 G HA3 0.365 4.325 3.960 0.000 0.000 0.208 69 G C 1.099 175.992 174.900 -0.011 0.000 1.159 69 G CA 0.564 45.657 45.100 -0.011 0.000 0.784 69 G HN 1.635 nan 8.290 nan 0.000 0.535 70 G N -0.215 108.588 108.800 0.005 0.000 2.176 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 70 G C 0.287 175.197 174.900 0.017 0.000 0.986 70 G CA -0.120 44.986 45.100 0.010 0.000 0.643 70 G HN 0.248 nan 8.290 nan 0.000 0.522 71 I N 2.701 123.277 120.570 0.009 0.000 2.587 71 I HA 0.232 4.402 4.170 0.000 0.000 0.284 71 I C 1.883 178.049 176.117 0.082 0.000 1.134 71 I CA 1.376 62.688 61.300 0.021 0.000 1.410 71 I CB 0.481 38.443 38.000 -0.064 0.000 1.392 71 I HN 0.363 nan 8.210 nan 0.000 0.545 72 T N 3.297 117.915 114.554 0.107 0.000 2.990 72 T HA 0.161 4.511 4.350 0.000 0.000 0.250 72 T C 0.985 175.763 174.700 0.131 0.000 1.041 72 T CA -0.291 61.871 62.100 0.103 0.000 1.010 72 T CB 0.406 69.308 68.868 0.056 0.000 1.003 72 T HN 0.350 nan 8.240 nan 0.000 0.499 73 K N 2.294 122.810 120.400 0.193 0.000 2.274 73 K HA 0.173 4.493 4.320 0.000 0.000 0.255 73 K C -2.540 174.154 176.600 0.157 0.000 1.005 73 K CA -0.921 55.470 56.287 0.173 0.000 0.864 73 K CB -0.424 32.192 32.500 0.194 0.000 1.013 73 K HN 0.177 nan 8.250 nan 0.000 0.519 74 P HA 0.123 nan 4.420 nan 0.000 0.275 74 P C -0.979 176.310 177.300 -0.019 0.000 1.227 74 P CA -0.200 62.843 63.100 -0.096 0.000 0.781 74 P CB 0.761 32.282 31.700 -0.299 0.000 0.906 75 V N 4.304 124.228 119.914 0.017 0.000 2.487 75 V HA 0.305 4.425 4.120 0.000 0.000 0.298 75 V C -0.268 175.799 176.094 -0.046 0.000 1.028 75 V CA -0.715 61.607 62.300 0.036 0.000 0.860 75 V CB 1.733 33.559 31.823 0.004 0.000 0.991 75 V HN 0.343 nan 8.190 nan 0.000 0.427 76 L N 6.318 127.505 121.223 -0.060 0.000 2.257 76 L HA 0.514 4.854 4.340 0.000 0.000 0.290 76 L C -0.326 176.501 176.870 -0.072 0.000 1.044 76 L CA 0.102 54.909 54.840 -0.054 0.000 0.810 76 L CB 0.898 42.860 42.059 -0.162 0.000 1.193 76 L HN 0.558 nan 8.230 nan 0.000 0.425 77 L N 7.071 128.275 121.223 -0.031 0.000 2.385 77 L HA 0.121 4.461 4.340 0.000 0.000 0.285 77 L C 1.245 178.105 176.870 -0.017 0.000 1.125 77 L CA -0.151 54.657 54.840 -0.054 0.000 0.890 77 L CB 0.335 42.378 42.059 -0.026 0.000 1.251 77 L HN 0.792 nan 8.230 nan 0.000 0.445 78 L N 1.993 123.188 121.223 -0.045 0.000 2.187 78 L HA -0.168 4.172 4.340 0.000 0.000 0.213 78 L C 1.593 178.478 176.870 0.025 0.000 1.100 78 L CA 1.444 56.255 54.840 -0.049 0.000 0.765 78 L CB -0.158 41.852 42.059 -0.082 0.000 0.904 78 L HN 0.668 nan 8.230 nan 0.000 0.437 79 E N -0.823 119.425 120.200 0.081 0.000 2.498 79 E HA 0.257 4.607 4.350 0.000 0.000 0.203 79 E C 0.958 177.720 176.600 0.271 0.000 1.013 79 E CA 0.309 56.843 56.400 0.222 0.000 0.927 79 E CB 0.683 30.577 29.700 0.323 0.000 1.012 79 E HN 0.411 nan 8.360 nan 0.000 0.482 80 G N 1.973 110.832 108.800 0.098 0.000 2.584 80 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 80 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 80 G C -0.391 174.453 174.900 -0.094 0.000 1.320 80 G CA -0.255 44.858 45.100 0.023 0.000 0.891 80 G HN 0.259 nan 8.290 nan 0.000 0.573 81 F N -1.874 117.992 119.950 -0.140 0.000 2.458 81 F HA 0.808 5.335 4.527 0.000 0.000 0.330 81 F C 0.619 176.400 175.800 -0.032 0.000 1.082 81 F CA -1.477 56.381 58.000 -0.237 0.000 0.995 81 F CB 1.031 39.971 39.000 -0.099 0.000 1.170 81 F HN 0.200 nan 8.300 nan 0.000 0.478 82 F N -0.274 119.747 119.950 0.119 0.000 2.754 82 F HA 0.231 4.758 4.527 0.000 0.000 0.297 82 F C 0.434 176.288 175.800 0.090 0.000 1.122 82 F CA -0.304 57.721 58.000 0.041 0.000 1.400 82 F CB -0.195 38.836 39.000 0.051 0.000 1.117 82 F HN 0.527 nan 8.300 nan 0.000 0.587 83 D N -0.643 119.965 120.400 0.347 0.000 2.896 83 D HA 0.424 5.064 4.640 0.000 0.000 0.241 83 D C 0.720 177.226 176.300 0.344 0.000 1.188 83 D CA -0.063 54.101 54.000 0.274 0.000 0.879 83 D CB 2.539 43.452 40.800 0.188 0.000 1.553 83 D HN -0.008 nan 8.370 nan 0.000 0.515 84 A N 3.791 126.775 122.820 0.274 0.000 2.019 84 A HA -0.147 4.173 4.320 0.000 0.000 0.219 84 A C 1.734 179.358 177.584 0.067 0.000 1.164 84 A CA 1.048 53.219 52.037 0.224 0.000 0.644 84 A CB -0.167 18.930 19.000 0.161 0.000 0.805 84 A HN 0.618 nan 8.150 nan 0.000 0.449 85 R N -0.163 120.378 120.500 0.067 0.000 2.339 85 R HA -0.023 4.318 4.340 0.000 0.000 0.199 85 R C 0.336 176.631 176.300 -0.008 0.000 1.018 85 R CA 0.816 56.928 56.100 0.020 0.000 1.036 85 R CB -0.082 30.237 30.300 0.033 0.000 0.899 85 R HN 0.451 nan 8.270 nan 0.000 0.473 86 D N 0.505 120.898 120.400 -0.011 0.000 2.327 86 D HA -0.004 4.636 4.640 0.000 0.000 0.205 86 D C 1.836 178.035 176.300 -0.169 0.000 0.989 86 D CA 0.360 54.332 54.000 -0.047 0.000 0.873 86 D CB 0.164 40.977 40.800 0.021 0.000 0.955 86 D HN 0.162 nan 8.370 nan 0.000 0.515 87 L N 1.021 122.064 121.223 -0.301 0.000 2.081 87 L HA -0.172 4.168 4.340 0.000 0.000 0.212 87 L C -0.458 176.276 176.870 -0.225 0.000 1.080 87 L CA 1.557 56.170 54.840 -0.379 0.000 0.754 87 L CB -1.445 40.383 42.059 -0.386 0.000 0.893 87 L HN 0.047 nan 8.230 nan 0.000 0.433 88 P HA -0.119 nan 4.420 nan 0.000 0.216 88 P C 1.612 178.829 177.300 -0.139 0.000 1.153 88 P CA 1.378 64.400 63.100 -0.130 0.000 0.848 88 P CB -0.002 31.643 31.700 -0.092 0.000 0.787 89 T N -0.579 113.906 114.554 -0.116 0.000 2.777 89 T HA -0.072 4.278 4.350 0.000 0.000 0.266 89 T C 1.765 176.356 174.700 -0.183 0.000 1.040 89 T CA 1.029 63.060 62.100 -0.116 0.000 1.141 89 T CB -0.857 67.990 68.868 -0.034 0.000 0.868 89 T HN 0.061 nan 8.240 nan 0.000 0.444 90 I N 1.051 121.550 120.570 -0.118 0.000 2.286 90 I HA -0.170 4.000 4.170 0.000 0.000 0.248 90 I C 2.780 178.774 176.117 -0.205 0.000 1.115 90 I CA 0.986 62.247 61.300 -0.065 0.000 1.392 90 I CB -0.365 37.625 38.000 -0.017 0.000 1.065 90 I HN 0.257 nan 8.210 nan 0.000 0.418 91 S N 0.714 116.279 115.700 -0.225 0.000 2.355 91 S HA -0.132 4.338 4.470 0.000 0.000 0.222 91 S C 2.221 176.566 174.600 -0.426 0.000 1.031 91 S CA 1.341 59.386 58.200 -0.260 0.000 0.993 91 S CB -0.174 62.903 63.200 -0.206 0.000 0.859 91 S HN 0.443 nan 8.310 nan 0.000 0.453 92 A N 0.850 123.445 122.820 -0.376 0.000 1.930 92 A HA -0.000 4.320 4.320 0.000 0.000 0.217 92 A C 2.139 179.424 177.584 -0.500 0.000 1.175 92 A CA 1.164 52.962 52.037 -0.397 0.000 0.627 92 A CB -0.486 18.378 19.000 -0.227 0.000 0.815 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 Q N -0.992 118.473 119.800 -0.559 0.000 2.444 93 Q HA -0.000 4.340 4.340 0.000 0.000 0.206 93 Q C -0.641 175.025 176.000 -0.556 0.000 0.948 93 Q CA 0.488 55.874 55.803 -0.696 0.000 0.946 93 Q CB -0.192 27.665 28.738 -1.468 0.000 1.027 93 Q HN 0.877 nan 8.270 nan 0.000 0.513 94 H N -1.301 117.571 119.070 -0.330 0.000 2.756 94 H HA -0.162 4.395 4.556 0.000 0.000 0.315 94 H C -0.919 174.466 175.328 0.095 0.000 1.210 94 H CA 0.381 56.387 56.048 -0.070 0.000 1.150 94 H CB -2.556 27.198 29.762 -0.013 0.000 1.463 94 H HN 0.206 nan 8.280 nan 0.000 0.427 95 F N 0.289 120.319 119.950 0.133 0.000 2.394 95 F HA 0.312 4.839 4.527 0.000 0.000 0.340 95 F C 1.391 177.352 175.800 0.268 0.000 1.105 95 F CA -0.801 57.273 58.000 0.123 0.000 1.124 95 F CB 0.906 39.936 39.000 0.050 0.000 1.145 95 F HN 0.260 nan 8.300 nan 0.000 0.505 96 H N 0.715 119.950 119.070 0.275 0.000 2.472 96 H HA 0.334 4.891 4.556 0.000 0.000 0.335 96 H C -0.291 175.160 175.328 0.205 0.000 1.136 96 H CA -0.722 55.456 56.048 0.217 0.000 1.264 96 H CB 2.192 32.096 29.762 0.237 0.000 1.486 96 H HN 0.450 nan 8.280 nan 0.000 0.517 97 T N 0.799 115.559 114.554 0.344 0.000 2.906 97 T HA 0.580 4.930 4.350 0.000 0.000 0.295 97 T C -0.841 174.040 174.700 0.301 0.000 1.075 97 T CA -0.588 61.683 62.100 0.285 0.000 1.005 97 T CB 1.194 70.248 68.868 0.310 0.000 1.136 97 T HN 0.717 nan 8.240 nan 0.000 0.498 98 A N 1.986 124.945 122.820 0.232 0.000 2.279 98 A HA 0.774 5.094 4.320 0.000 0.000 0.303 98 A C -0.844 176.843 177.584 0.171 0.000 1.108 98 A CA -0.470 51.703 52.037 0.226 0.000 0.830 98 A CB 0.758 19.862 19.000 0.172 0.000 1.106 98 A HN 0.745 nan 8.150 nan 0.000 0.493 99 V N 2.081 122.098 119.914 0.171 0.000 2.488 99 V HA 0.331 4.451 4.120 0.000 0.000 0.293 99 V C -0.150 176.015 176.094 0.117 0.000 1.027 99 V CA -0.157 62.208 62.300 0.108 0.000 0.862 99 V CB 1.051 33.025 31.823 0.252 0.000 1.008 99 V HN 1.165 nan 8.190 nan 0.000 0.428 100 H N 2.052 121.154 119.070 0.054 0.000 3.241 100 H HA 0.381 4.937 4.556 0.000 0.000 0.260 100 H C 0.388 175.656 175.328 -0.100 0.000 1.084 100 H CA 0.078 56.071 56.048 -0.092 0.000 1.203 100 H CB 0.306 30.025 29.762 -0.071 0.000 1.524 100 H HN 0.605 nan 8.280 nan 0.000 0.521 101 N N -0.403 118.324 118.700 0.046 0.000 3.038 101 N HA 0.132 4.873 4.740 0.000 0.000 0.307 101 N C 0.704 176.401 175.510 0.312 0.000 1.441 101 N CA -0.555 52.603 53.050 0.181 0.000 0.772 101 N CB 1.360 39.923 38.487 0.126 0.000 1.651 101 N HN 0.070 nan 8.380 nan 0.000 0.593 102 E N -0.387 119.946 120.200 0.222 0.000 2.216 102 E HA 0.053 4.403 4.350 0.000 0.000 0.192 102 E C 0.869 177.500 176.600 0.052 0.000 0.973 102 E CA 0.942 57.436 56.400 0.157 0.000 0.851 102 E CB -0.072 29.705 29.700 0.128 0.000 0.804 102 E HN 0.623 nan 8.360 nan 0.000 0.477 103 E N 0.636 120.858 120.200 0.037 0.000 2.097 103 E HA -0.229 4.121 4.350 0.000 0.000 0.196 103 E C 2.117 178.716 176.600 -0.002 0.000 1.000 103 E CA 1.914 58.323 56.400 0.015 0.000 0.804 103 E CB -0.114 29.589 29.700 0.006 0.000 0.740 103 E HN 0.399 nan 8.360 nan 0.000 0.454 104 Q N -0.270 119.466 119.800 -0.107 0.000 2.079 104 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 104 Q C 2.250 178.308 176.000 0.096 0.000 0.974 104 Q CA 0.940 56.639 55.803 -0.174 0.000 0.840 104 Q CB -0.161 28.252 28.738 -0.542 0.000 0.898 104 Q HN 0.207 nan 8.270 nan 0.000 0.430 105 L N 0.848 122.073 121.223 0.003 0.000 2.027 105 L HA -0.079 4.261 4.340 0.000 0.000 0.206 105 L C 2.172 179.000 176.870 -0.070 0.000 1.074 105 L CA 2.119 56.891 54.840 -0.112 0.000 0.745 105 L CB -0.875 40.910 42.059 -0.455 0.000 0.898 105 L HN 0.118 nan 8.230 nan 0.000 0.433 106 A N -0.430 122.366 122.820 -0.039 0.000 1.933 106 A HA -0.078 4.242 4.320 0.000 0.000 0.218 106 A C 2.455 180.051 177.584 0.019 0.000 1.175 106 A CA 1.716 53.741 52.037 -0.019 0.000 0.628 106 A CB -1.154 17.845 19.000 -0.002 0.000 0.814 106 A HN 0.593 nan 8.150 nan 0.000 0.444 107 A N -0.338 122.529 122.820 0.079 0.000 1.940 107 A HA -0.066 4.254 4.320 0.000 0.000 0.219 107 A C 2.154 179.772 177.584 0.057 0.000 1.176 107 A CA 1.571 53.675 52.037 0.112 0.000 0.631 107 A CB -0.531 18.631 19.000 0.271 0.000 0.814 107 A HN 0.480 nan 8.150 nan 0.000 0.446 108 L N -0.985 120.276 121.223 0.063 0.000 2.109 108 L HA -0.138 4.202 4.340 0.000 0.000 0.207 108 L C 2.541 179.388 176.870 -0.038 0.000 1.086 108 L CA 1.227 56.067 54.840 -0.000 0.000 0.760 108 L CB -0.479 41.590 42.059 0.017 0.000 0.910 108 L HN 0.451 nan 8.230 nan 0.000 0.437 109 E N 0.287 120.462 120.200 -0.043 0.000 2.118 109 E HA -0.243 4.107 4.350 0.000 0.000 0.195 109 E C 1.429 178.004 176.600 -0.041 0.000 0.992 109 E CA 1.580 57.947 56.400 -0.054 0.000 0.804 109 E CB 0.042 29.705 29.700 -0.061 0.000 0.741 109 E HN 0.618 nan 8.360 nan 0.000 0.458 110 E N 0.027 120.211 120.200 -0.028 0.000 2.538 110 E HA 0.327 4.677 4.350 0.000 0.000 0.207 110 E C 0.174 176.758 176.600 -0.027 0.000 1.002 110 E CA -0.221 56.164 56.400 -0.025 0.000 0.952 110 E CB 0.655 30.346 29.700 -0.015 0.000 1.031 110 E HN 0.017 nan 8.360 nan 0.000 0.476 111 A N 1.156 123.955 122.820 -0.035 0.000 2.366 111 A HA 0.334 4.654 4.320 0.000 0.000 0.249 111 A C 0.030 177.584 177.584 -0.050 0.000 1.084 111 A CA -0.279 51.731 52.037 -0.046 0.000 0.794 111 A CB 0.992 19.951 19.000 -0.069 0.000 1.034 111 A HN 0.109 nan 8.150 nan 0.000 0.491 112 S N 0.487 116.156 115.700 -0.051 0.000 2.520 112 S HA 0.584 5.054 4.470 0.000 0.000 0.324 112 S C -0.691 173.872 174.600 -0.062 0.000 1.069 112 S CA -0.374 57.795 58.200 -0.051 0.000 1.121 112 S CB -0.479 62.696 63.200 -0.041 0.000 0.971 112 S HN 0.486 nan 8.310 nan 0.000 0.463 113 L N 2.823 124.004 121.223 -0.070 0.000 2.354 113 L HA 0.561 4.901 4.340 0.000 0.000 0.269 113 L C 0.436 177.262 176.870 -0.073 0.000 1.005 113 L CA -0.948 53.843 54.840 -0.083 0.000 0.819 113 L CB 1.475 43.472 42.059 -0.103 0.000 1.311 113 L HN 0.384 nan 8.230 nan 0.000 0.423 114 D N 0.488 120.842 120.400 -0.076 0.000 2.269 114 D HA -0.020 4.620 4.640 0.000 0.000 0.208 114 D C -0.001 176.261 176.300 -0.063 0.000 0.963 114 D CA 1.235 55.197 54.000 -0.063 0.000 0.864 114 D CB 0.450 41.214 40.800 -0.061 0.000 0.936 114 D HN 0.541 nan 8.370 nan 0.000 0.505 115 E N -0.116 120.034 120.200 -0.083 0.000 2.356 115 E HA 0.314 4.664 4.350 0.000 0.000 0.275 115 E C -2.540 174.007 176.600 -0.088 0.000 0.904 115 E CA -1.873 54.482 56.400 -0.076 0.000 0.757 115 E CB 3.112 32.761 29.700 -0.086 0.000 1.232 115 E HN -0.101 nan 8.360 nan 0.000 0.442 116 P HA 0.107 nan 4.420 nan 0.000 0.276 116 P C -0.594 176.655 177.300 -0.085 0.000 1.252 116 P CA -0.441 62.611 63.100 -0.080 0.000 0.802 116 P CB 0.858 32.514 31.700 -0.073 0.000 1.035 117 V N -2.587 117.274 119.914 -0.090 0.000 2.628 117 V HA 0.506 4.626 4.120 0.000 0.000 0.306 117 V C 0.017 176.050 176.094 -0.103 0.000 1.045 117 V CA -0.584 61.669 62.300 -0.078 0.000 0.905 117 V CB 1.185 32.968 31.823 -0.067 0.000 0.997 117 V HN 0.428 nan 8.190 nan 0.000 0.436 118 T N 3.883 118.340 114.554 -0.161 0.000 2.851 118 T HA 0.537 4.888 4.350 0.000 0.000 0.298 118 T C -0.158 174.452 174.700 -0.150 0.000 0.977 118 T CA 0.125 62.042 62.100 -0.304 0.000 1.126 118 T CB 0.942 69.343 68.868 -0.779 0.000 0.916 118 T HN 0.709 nan 8.240 nan 0.000 0.529 119 V N 3.578 123.397 119.914 -0.157 0.000 2.914 119 V HA 0.545 4.665 4.120 0.000 0.000 0.314 119 V C -1.280 174.758 176.094 -0.093 0.000 1.084 119 V CA -1.009 61.285 62.300 -0.010 0.000 0.963 119 V CB 2.265 34.095 31.823 0.011 0.000 1.025 119 V HN 0.921 nan 8.190 nan 0.000 0.432 120 W N 3.894 125.217 121.300 0.038 0.000 2.463 120 W HA 0.632 5.292 4.660 0.000 0.000 0.316 120 W C 0.241 176.823 176.519 0.106 0.000 1.004 120 W CA -0.347 57.032 57.345 0.056 0.000 1.309 120 W CB 1.648 31.125 29.460 0.028 0.000 1.288 120 W HN 0.489 nan 8.180 nan 0.000 0.423 124 D N 2.210 122.536 120.400 -0.124 0.000 2.365 124 D HA 0.387 5.027 4.640 0.000 0.000 0.237 124 D C 0.797 177.028 176.300 -0.115 0.000 1.190 124 D CA 0.651 54.583 54.000 -0.113 0.000 0.867 124 D CB 1.132 41.878 40.800 -0.089 0.000 1.050 124 D HN 0.651 nan 8.370 nan 0.000 0.491 125 T N 0.422 114.914 114.554 -0.105 0.000 3.134 125 T HA 0.455 4.805 4.350 0.000 0.000 0.260 125 T C 1.191 175.812 174.700 -0.132 0.000 1.027 125 T CA 0.129 62.191 62.100 -0.062 0.000 0.913 125 T CB 0.533 69.427 68.868 0.042 0.000 1.046 125 T HN 0.453 nan 8.240 nan 0.000 0.553 126 G N 1.134 109.738 108.800 -0.326 0.000 3.465 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 126 G C 0.696 175.261 174.900 -0.559 0.000 0.984 126 G CA 0.209 45.039 45.100 -0.448 0.000 0.864 126 G HN 0.333 nan 8.290 nan 0.000 0.485 127 M N 0.796 120.183 119.600 -0.356 0.000 2.229 127 M HA 0.170 4.650 4.480 0.000 0.000 0.264 127 M C 1.169 177.372 176.300 -0.162 0.000 1.063 127 M CA 1.896 57.074 55.300 -0.203 0.000 1.114 127 M CB -0.437 32.100 32.600 -0.106 0.000 1.387 127 M HN 0.350 nan 8.290 nan 0.000 0.420 128 H N -0.395 118.652 119.070 -0.038 0.000 2.770 128 H HA -0.208 4.348 4.556 0.000 0.000 0.309 128 H C 0.934 176.227 175.328 -0.058 0.000 1.206 128 H CA 1.291 57.310 56.048 -0.048 0.000 1.147 128 H CB -1.615 28.123 29.762 -0.041 0.000 1.422 128 H HN 0.607 nan 8.280 nan 0.000 0.420 129 R N -0.413 120.080 120.500 -0.011 0.000 2.055 129 R HA 0.406 4.746 4.340 0.000 0.000 0.190 129 R C 0.268 176.505 176.300 -0.105 0.000 1.443 129 R CA 0.137 56.210 56.100 -0.044 0.000 1.188 129 R CB 0.884 31.157 30.300 -0.044 0.000 1.068 129 R HN 0.127 nan 8.270 nan 0.000 0.475 130 L N 0.085 121.222 121.223 -0.143 0.000 2.323 130 L HA 0.636 4.976 4.340 0.000 0.000 0.265 130 L C -0.604 176.162 176.870 -0.174 0.000 1.012 130 L CA -0.463 54.218 54.840 -0.264 0.000 0.820 130 L CB 2.304 44.131 42.059 -0.386 0.000 1.334 130 L HN 0.719 nan 8.230 nan 0.000 0.427 131 G N 0.464 109.168 108.800 -0.161 0.000 2.484 131 G HA2 0.015 3.975 3.960 0.000 0.000 0.685 131 G HA3 0.015 3.975 3.960 0.000 0.000 0.685 131 G C -1.434 173.377 174.900 -0.147 0.000 1.294 131 G CA -1.055 43.985 45.100 -0.100 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 1.949 121.708 119.914 -0.257 0.000 2.530 132 V HA 0.408 4.528 4.120 0.000 0.000 0.282 132 V C 1.328 177.284 176.094 -0.229 0.000 1.048 132 V CA -0.319 61.777 62.300 -0.339 0.000 0.997 132 V CB 1.105 32.539 31.823 -0.649 0.000 0.987 132 V HN 0.754 nan 8.190 nan 0.000 0.477 133 R N 4.901 125.315 120.500 -0.143 0.000 2.641 133 R HA 0.163 4.503 4.340 0.000 0.000 0.269 133 R C -1.556 174.674 176.300 -0.117 0.000 1.074 133 R CA -1.290 54.758 56.100 -0.086 0.000 1.133 133 R CB 0.159 30.445 30.300 -0.024 0.000 1.029 133 R HN 0.442 nan 8.270 nan 0.000 0.488 134 P HA -0.289 nan 4.420 nan 0.000 0.217 134 P C 0.842 178.113 177.300 -0.047 0.000 1.158 134 P CA 1.493 64.533 63.100 -0.100 0.000 0.887 134 P CB 0.113 31.791 31.700 -0.036 0.000 0.792 135 E N -0.497 119.695 120.200 -0.014 0.000 2.409 135 E HA -0.180 4.170 4.350 0.000 0.000 0.198 135 E C 1.230 177.846 176.600 0.026 0.000 1.024 135 E CA 1.203 57.611 56.400 0.013 0.000 0.861 135 E CB -0.580 29.129 29.700 0.015 0.000 0.788 135 E HN 0.310 nan 8.360 nan 0.000 0.521 136 Q N -0.238 119.568 119.800 0.011 0.000 2.280 136 Q HA 0.378 4.718 4.340 0.000 0.000 0.228 136 Q C 1.773 177.821 176.000 0.080 0.000 0.857 136 Q CA 0.892 56.726 55.803 0.051 0.000 0.939 136 Q CB 0.704 29.466 28.738 0.039 0.000 1.114 136 Q HN 0.355 nan 8.270 nan 0.000 0.514 137 A N 0.506 123.318 122.820 -0.013 0.000 1.969 137 A HA -0.194 4.126 4.320 0.000 0.000 0.218 137 A C 1.951 179.705 177.584 0.283 0.000 1.169 137 A CA 1.701 53.707 52.037 -0.052 0.000 0.635 137 A CB -0.182 18.498 19.000 -0.533 0.000 0.810 137 A HN 0.250 nan 8.150 nan 0.000 0.445 138 E N 0.093 120.480 120.200 0.312 0.000 2.072 138 E HA 0.014 4.364 4.350 0.000 0.000 0.190 138 E C 2.038 178.861 176.600 0.371 0.000 0.982 138 E CA 1.363 57.998 56.400 0.391 0.000 0.803 138 E CB -0.379 29.461 29.700 0.234 0.000 0.755 138 E HN 0.472 nan 8.360 nan 0.000 0.453 139 A N -0.327 122.664 122.820 0.284 0.000 1.897 139 A HA -0.090 4.230 4.320 0.000 0.000 0.215 139 A C 2.138 179.899 177.584 0.295 0.000 1.181 139 A CA 1.141 53.326 52.037 0.248 0.000 0.620 139 A CB -0.847 18.255 19.000 0.169 0.000 0.821 139 A HN 0.410 nan 8.150 nan 0.000 0.443 140 F N -0.874 119.176 119.950 0.168 0.000 2.102 140 F HA -0.177 4.351 4.527 0.000 0.000 0.298 140 F C 2.157 178.057 175.800 0.166 0.000 1.105 140 F CA 1.923 60.003 58.000 0.133 0.000 1.239 140 F CB -0.560 38.501 39.000 0.102 0.000 0.991 140 F HN 0.393 nan 8.300 nan 0.000 0.474 141 Y N -0.135 120.438 120.300 0.454 0.000 2.128 141 Y HA -0.320 4.231 4.550 0.000 0.000 0.284 141 Y C 2.750 178.747 175.900 0.163 0.000 1.154 141 Y CA 2.418 60.730 58.100 0.353 0.000 1.149 141 Y CB -1.055 37.676 38.460 0.452 0.000 0.976 141 Y HN 0.271 nan 8.280 nan 0.000 0.505 142 H N 0.172 119.388 119.070 0.244 0.000 2.387 142 H HA -0.096 4.460 4.556 0.000 0.000 0.299 142 H C 2.210 177.497 175.328 -0.068 0.000 1.099 142 H CA 1.984 58.080 56.048 0.080 0.000 1.315 142 H CB -0.060 29.779 29.762 0.128 0.000 1.380 142 H HN 0.265 nan 8.280 nan 0.000 0.513 143 R N -0.313 120.127 120.500 -0.100 0.000 2.148 143 R HA -0.069 4.271 4.340 0.000 0.000 0.227 143 R C 2.261 178.393 176.300 -0.280 0.000 1.103 143 R CA 1.229 57.215 56.100 -0.191 0.000 0.983 143 R CB -0.121 30.069 30.300 -0.182 0.000 0.874 143 R HN 0.381 nan 8.270 nan 0.000 0.451 144 L N 0.249 121.282 121.223 -0.316 0.000 2.156 144 L HA -0.092 4.248 4.340 0.000 0.000 0.208 144 L C 2.239 178.904 176.870 -0.342 0.000 1.095 144 L CA 1.350 56.008 54.840 -0.303 0.000 0.770 144 L CB -0.465 41.434 42.059 -0.267 0.000 0.914 144 L HN 0.290 nan 8.230 nan 0.000 0.439 145 T N -4.127 110.153 114.554 -0.456 0.000 3.118 145 T HA -0.062 4.288 4.350 0.000 0.000 0.260 145 T C 1.541 176.055 174.700 -0.311 0.000 1.139 145 T CA 0.391 62.257 62.100 -0.390 0.000 1.085 145 T CB 0.012 68.639 68.868 -0.403 0.000 0.934 145 T HN 0.181 nan 8.240 nan 0.000 0.518 146 Q N -0.112 119.493 119.800 -0.324 0.000 2.282 146 Q HA 0.296 4.636 4.340 0.000 0.000 0.206 146 Q C 0.208 176.112 176.000 -0.160 0.000 0.878 146 Q CA -0.172 55.494 55.803 -0.229 0.000 0.944 146 Q CB -0.168 28.435 28.738 -0.226 0.000 1.100 146 Q HN 0.512 nan 8.270 nan 0.000 0.509 147 C N 2.511 121.711 119.300 -0.167 0.000 2.499 147 C HA 0.214 4.674 4.460 0.000 0.000 0.386 147 C C 1.619 176.542 174.990 -0.112 0.000 1.293 147 C CA -0.555 58.386 59.018 -0.128 0.000 1.884 147 C CB 0.393 28.055 27.740 -0.130 0.000 2.509 147 C HN 0.291 nan 8.230 nan 0.000 0.566 148 K N 2.484 122.830 120.400 -0.090 0.000 2.418 148 K HA -0.013 4.307 4.320 0.000 0.000 0.195 148 K C 0.880 177.433 176.600 -0.077 0.000 1.035 148 K CA 0.639 56.880 56.287 -0.078 0.000 1.003 148 K CB -0.010 32.452 32.500 -0.064 0.000 0.793 148 K HN 0.602 nan 8.250 nan 0.000 0.494 149 N N 0.912 119.563 118.700 -0.081 0.000 2.467 149 N HA -0.022 4.718 4.740 0.000 0.000 0.184 149 N C -0.036 175.421 175.510 -0.089 0.000 1.106 149 N CA 0.264 53.264 53.050 -0.083 0.000 0.892 149 N CB 0.419 38.858 38.487 -0.081 0.000 0.969 149 N HN -0.097 nan 8.380 nan 0.000 0.454 150 V N 1.439 121.295 119.914 -0.097 0.000 2.384 150 V HA 0.249 4.369 4.120 0.000 0.000 0.287 150 V C 0.648 176.673 176.094 -0.115 0.000 1.020 150 V CA -0.929 61.307 62.300 -0.107 0.000 0.850 150 V CB 2.084 33.835 31.823 -0.121 0.000 0.987 150 V HN -0.014 nan 8.190 nan 0.000 0.436 151 R N 4.096 124.525 120.500 -0.118 0.000 2.399 151 R HA 0.113 4.453 4.340 0.000 0.000 0.324 151 R C -0.049 176.167 176.300 -0.139 0.000 1.030 151 R CA -0.322 55.706 56.100 -0.119 0.000 0.984 151 R CB 0.311 30.537 30.300 -0.124 0.000 0.961 151 R HN 0.638 nan 8.270 nan 0.000 0.433 152 Q N 4.284 124.011 119.800 -0.121 0.000 2.340 152 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 152 Q C -1.709 174.222 176.000 -0.114 0.000 0.957 152 Q CA -1.391 54.337 55.803 -0.126 0.000 0.882 152 Q CB 0.512 29.187 28.738 -0.106 0.000 1.235 152 Q HN 0.560 nan 8.270 nan 0.000 0.439 153 P HA 0.242 nan 4.420 nan 0.000 0.278 153 P C -0.640 176.552 177.300 -0.181 0.000 1.266 153 P CA -0.542 62.483 63.100 -0.126 0.000 0.807 153 P CB 0.779 32.428 31.700 -0.085 0.000 1.094 154 V N 2.699 122.509 119.914 -0.173 0.000 2.508 154 V HA 0.094 4.215 4.120 0.000 0.000 0.281 154 V C 0.859 176.867 176.094 -0.142 0.000 1.041 154 V CA -0.331 61.856 62.300 -0.189 0.000 1.016 154 V CB -0.156 31.495 31.823 -0.287 0.000 0.984 154 V HN 0.527 nan 8.190 nan 0.000 0.478 155 N N 4.462 122.964 118.700 -0.331 0.000 2.463 155 N HA 0.582 5.322 4.740 0.000 0.000 0.270 155 N C -0.634 174.837 175.510 -0.065 0.000 1.205 155 N CA -0.385 52.368 53.050 -0.495 0.000 0.974 155 N CB 2.070 39.604 38.487 -1.587 0.000 1.197 155 N HN 0.472 nan 8.380 nan 0.000 0.504 156 I N 0.682 121.337 120.570 0.141 0.000 2.418 156 I HA 0.318 4.488 4.170 0.000 0.000 0.287 156 I C -0.342 176.169 176.117 0.657 0.000 1.008 156 I CA -0.819 60.709 61.300 0.380 0.000 1.104 156 I CB 2.041 40.160 38.000 0.198 0.000 1.264 156 I HN 0.022 nan 8.210 nan 0.000 0.438 157 V N 5.059 125.323 119.914 0.584 0.000 2.864 157 V HA 0.809 4.929 4.120 0.000 0.000 0.314 157 V C -0.633 175.622 176.094 0.268 0.000 1.073 157 V CA 0.025 62.570 62.300 0.408 0.000 0.956 157 V CB 2.370 34.304 31.823 0.185 0.000 1.023 157 V HN 0.833 nan 8.190 nan 0.000 0.435 158 S N 2.503 118.238 115.700 0.058 0.000 2.643 158 S HA 0.682 5.153 4.470 0.000 0.000 0.270 158 S C -2.041 172.454 174.600 -0.175 0.000 1.166 158 S CA -0.457 57.712 58.200 -0.052 0.000 0.815 158 S CB 1.640 64.814 63.200 -0.044 0.000 1.139 158 S HN 1.087 nan 8.310 nan 0.000 0.472 159 H N 0.186 119.067 119.070 -0.314 0.000 2.894 159 H HA 0.578 5.134 4.556 0.000 0.000 0.367 159 H C -1.498 173.658 175.328 -0.288 0.000 1.144 159 H CA -0.585 55.264 56.048 -0.332 0.000 1.180 159 H CB 0.800 30.461 29.762 -0.169 0.000 1.758 159 H HN 0.499 nan 8.280 nan 0.000 0.541 160 F N 2.256 121.930 119.950 -0.461 0.000 2.399 160 F HA 0.373 4.900 4.527 0.000 0.000 0.342 160 F C 1.282 176.813 175.800 -0.448 0.000 1.106 160 F CA 0.104 57.851 58.000 -0.422 0.000 1.196 160 F CB 1.393 40.153 39.000 -0.400 0.000 1.163 160 F HN 0.730 nan 8.300 nan 0.000 0.547 161 A N 2.975 125.753 122.820 -0.070 0.000 2.115 161 A HA 0.215 4.535 4.320 0.000 0.000 0.211 161 A C 1.031 178.557 177.584 -0.097 0.000 1.169 161 A CA 0.197 52.172 52.037 -0.105 0.000 0.787 161 A CB 0.137 19.088 19.000 -0.083 0.000 0.858 161 A HN 0.807 nan 8.150 nan 0.000 0.474 162 R N -1.154 119.278 120.500 -0.113 0.000 2.583 162 R HA 0.333 4.673 4.340 0.000 0.000 0.329 162 R C 0.750 176.968 176.300 -0.137 0.000 1.166 162 R CA 0.470 56.510 56.100 -0.100 0.000 1.264 162 R CB 0.438 30.690 30.300 -0.081 0.000 1.324 162 R HN 0.260 nan 8.270 nan 0.000 0.684 163 A N 1.239 123.956 122.820 -0.172 0.000 2.121 163 A HA -0.147 4.173 4.320 0.000 0.000 0.218 163 A C 1.453 179.137 177.584 0.167 0.000 1.154 163 A CA 1.344 53.264 52.037 -0.194 0.000 0.679 163 A CB -0.090 18.770 19.000 -0.233 0.000 0.795 163 A HN 0.432 nan 8.150 nan 0.000 0.458 164 D N -0.113 120.344 120.400 0.096 0.000 2.336 164 D HA -0.018 4.622 4.640 0.000 0.000 0.229 164 D C -0.047 176.317 176.300 0.105 0.000 1.061 164 D CA 0.261 54.333 54.000 0.119 0.000 0.875 164 D CB -0.245 40.611 40.800 0.093 0.000 0.904 164 D HN 0.539 nan 8.370 nan 0.000 0.525 165 E N 1.372 121.637 120.200 0.108 0.000 3.303 165 E HA 0.135 4.485 4.350 0.000 0.000 0.215 165 E C -1.820 174.870 176.600 0.150 0.000 1.181 165 E CA -1.609 54.844 56.400 0.089 0.000 0.998 165 E CB 1.487 31.213 29.700 0.042 0.000 1.312 165 E HN 0.061 nan 8.360 nan 0.000 0.412 166 P HA -0.214 nan 4.420 nan 0.000 0.220 166 P C 0.683 178.068 177.300 0.141 0.000 1.144 166 P CA 1.087 64.314 63.100 0.212 0.000 0.800 166 P CB 0.306 31.978 31.700 -0.047 0.000 0.772 167 K N -0.529 119.921 120.400 0.082 0.000 2.400 167 K HA 0.055 4.375 4.320 0.000 0.000 0.194 167 K C 1.252 177.885 176.600 0.056 0.000 1.033 167 K CA 0.287 56.606 56.287 0.054 0.000 1.021 167 K CB -0.321 32.196 32.500 0.028 0.000 0.808 167 K HN 0.347 nan 8.250 nan 0.000 0.505 168 C N -0.742 118.595 119.300 0.061 0.000 2.370 168 C HA 0.633 5.093 4.460 0.000 0.000 0.354 168 C C 1.545 176.559 174.990 0.039 0.000 1.218 168 C CA -0.995 58.045 59.018 0.036 0.000 2.154 168 C CB 0.646 28.395 27.740 0.015 0.000 2.391 168 C HN 0.392 nan 8.230 nan 0.000 0.540 169 G N 0.908 109.721 108.800 0.021 0.000 3.279 169 G HA2 0.363 4.323 3.960 0.000 0.000 0.230 169 G HA3 0.363 4.323 3.960 0.000 0.000 0.230 169 G C 1.172 176.044 174.900 -0.047 0.000 1.230 169 G CA 0.585 45.691 45.100 0.010 0.000 0.891 169 G HN 1.298 nan 8.290 nan 0.000 0.518 170 A N 0.317 123.090 122.820 -0.078 0.000 1.898 170 A HA -0.024 4.296 4.320 0.000 0.000 0.216 170 A C 2.473 179.934 177.584 -0.205 0.000 1.181 170 A CA 2.142 54.113 52.037 -0.110 0.000 0.620 170 A CB -0.546 18.394 19.000 -0.099 0.000 0.819 170 A HN 0.274 nan 8.150 nan 0.000 0.442 171 T N -0.184 114.124 114.554 -0.411 0.000 2.915 171 T HA -0.066 4.284 4.350 0.000 0.000 0.269 171 T C 1.563 175.935 174.700 -0.547 0.000 1.071 171 T CA 1.689 63.311 62.100 -0.797 0.000 1.132 171 T CB -0.133 67.716 68.868 -1.698 0.000 0.878 171 T HN 0.624 nan 8.240 nan 0.000 0.479 172 E N 0.370 120.391 120.200 -0.299 0.000 2.385 172 E HA 0.129 4.479 4.350 0.000 0.000 0.194 172 E C 2.113 178.703 176.600 -0.017 0.000 1.013 172 E CA 0.404 56.745 56.400 -0.099 0.000 0.866 172 E CB 0.149 29.857 29.700 0.013 0.000 0.832 172 E HN 0.304 nan 8.360 nan 0.000 0.500 173 K N 0.173 120.551 120.400 -0.035 0.000 2.137 173 K HA 0.001 4.321 4.320 0.000 0.000 0.202 173 K C 1.972 178.597 176.600 0.041 0.000 1.052 173 K CA 0.768 57.061 56.287 0.010 0.000 0.961 173 K CB 0.236 32.735 32.500 -0.003 0.000 0.741 173 K HN 0.055 nan 8.250 nan 0.000 0.452 174 Q N 0.125 119.946 119.800 0.036 0.000 2.083 174 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 174 Q C 1.844 177.968 176.000 0.206 0.000 0.969 174 Q CA 0.786 56.655 55.803 0.111 0.000 0.838 174 Q CB 0.014 28.857 28.738 0.175 0.000 0.900 174 Q HN 0.131 nan 8.270 nan 0.000 0.436 175 L N 0.764 122.120 121.223 0.221 0.000 2.046 175 L HA -0.122 4.218 4.340 0.000 0.000 0.208 175 L C 2.265 179.304 176.870 0.281 0.000 1.077 175 L CA 1.879 56.903 54.840 0.306 0.000 0.747 175 L CB -1.237 40.961 42.059 0.232 0.000 0.896 175 L HN 0.141 nan 8.230 nan 0.000 0.432 176 A N -0.538 122.390 122.820 0.179 0.000 1.877 176 A HA -0.193 4.128 4.320 0.000 0.000 0.216 176 A C 2.295 179.968 177.584 0.148 0.000 1.186 176 A CA 1.917 54.042 52.037 0.146 0.000 0.620 176 A CB -0.659 18.399 19.000 0.097 0.000 0.822 176 A HN 0.417 nan 8.150 nan 0.000 0.443 177 I N -2.152 118.505 120.570 0.146 0.000 2.252 177 I HA -0.192 3.978 4.170 0.000 0.000 0.245 177 I C 2.346 178.571 176.117 0.179 0.000 1.102 177 I CA 1.338 62.716 61.300 0.130 0.000 1.385 177 I CB -0.350 37.706 38.000 0.094 0.000 1.064 177 I HN 0.408 nan 8.210 nan 0.000 0.414 178 F N 2.336 122.328 119.950 0.070 0.000 2.102 178 F HA -0.239 4.288 4.527 0.000 0.000 0.298 178 F C 2.420 178.259 175.800 0.064 0.000 1.105 178 F CA 1.739 59.778 58.000 0.064 0.000 1.239 178 F CB -0.427 38.599 39.000 0.045 0.000 0.991 178 F HN 0.073 nan 8.300 nan 0.000 0.474 179 N N -0.261 118.560 118.700 0.202 0.000 2.120 179 N HA -0.156 4.584 4.740 0.000 0.000 0.188 179 N C 1.806 177.312 175.510 -0.007 0.000 1.024 179 N CA 2.036 55.135 53.050 0.082 0.000 0.852 179 N CB -0.864 37.741 38.487 0.197 0.000 1.003 179 N HN 0.311 nan 8.380 nan 0.000 0.424 180 T N 0.760 115.339 114.554 0.042 0.000 2.746 180 T HA -0.114 4.236 4.350 0.000 0.000 0.267 180 T C 1.660 176.354 174.700 -0.009 0.000 1.039 180 T CA 0.755 62.869 62.100 0.023 0.000 1.142 180 T CB -0.401 68.501 68.868 0.057 0.000 0.866 180 T HN 0.273 nan 8.240 nan 0.000 0.444 181 F N 0.874 120.724 119.950 -0.167 0.000 2.259 181 F HA -0.077 4.450 4.527 0.000 0.000 0.298 181 F C 2.103 177.707 175.800 -0.325 0.000 1.088 181 F CA 0.612 58.474 58.000 -0.229 0.000 1.358 181 F CB -0.185 38.678 39.000 -0.228 0.000 1.040 181 F HN 0.161 nan 8.300 nan 0.000 0.505 182 C N 0.351 119.368 119.300 -0.472 0.000 2.485 182 C HA -0.002 4.459 4.460 0.000 0.000 0.277 182 C C 0.918 175.665 174.990 -0.406 0.000 1.376 182 C CA -0.309 58.368 59.018 -0.569 0.000 1.759 182 C CB -1.398 25.995 27.740 -0.578 0.000 1.970 182 C HN 0.307 nan 8.230 nan 0.000 0.509 183 E N 0.547 120.584 120.200 -0.272 0.000 3.379 183 E HA 0.167 4.517 4.350 0.000 0.000 0.257 183 E C 1.262 177.733 176.600 -0.214 0.000 0.882 183 E CA 0.968 57.257 56.400 -0.185 0.000 0.962 183 E CB -0.259 29.364 29.700 -0.127 0.000 0.900 183 E HN 0.686 nan 8.360 nan 0.000 0.560 184 G N 3.187 111.893 108.800 -0.156 0.000 2.148 184 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 184 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 184 G C -0.028 174.774 174.900 -0.164 0.000 0.981 184 G CA 0.409 45.427 45.100 -0.137 0.000 0.670 184 G HN 0.427 nan 8.290 nan 0.000 0.528 185 K N -0.125 120.146 120.400 -0.216 0.000 2.208 185 K HA 0.559 4.879 4.320 0.000 0.000 0.247 185 K C -1.548 174.982 176.600 -0.117 0.000 0.953 185 K CA -1.538 54.622 56.287 -0.213 0.000 0.837 185 K CB 2.314 34.558 32.500 -0.427 0.000 1.131 185 K HN -0.005 nan 8.250 nan 0.000 0.431 186 P HA 0.110 nan 4.420 nan 0.000 0.264 186 P C 0.153 177.433 177.300 -0.032 0.000 1.259 186 P CA 0.020 63.102 63.100 -0.030 0.000 0.841 186 P CB 0.740 32.432 31.700 -0.013 0.000 1.232 187 G N 0.144 108.917 108.800 -0.046 0.000 2.557 187 G HA2 0.321 4.281 3.960 0.000 0.000 0.302 187 G HA3 0.321 4.281 3.960 0.000 0.000 0.302 187 G C -0.330 174.531 174.900 -0.064 0.000 1.311 187 G CA -0.367 44.681 45.100 -0.086 0.000 1.030 187 G HN -0.087 nan 8.290 nan 0.000 0.509 188 Q N -0.115 119.612 119.800 -0.123 0.000 2.373 188 Q HA 0.229 4.569 4.340 0.000 0.000 0.255 188 Q C -0.119 175.975 176.000 0.157 0.000 0.980 188 Q CA 0.419 56.251 55.803 0.048 0.000 0.882 188 Q CB 1.325 30.112 28.738 0.082 0.000 1.249 188 Q HN 0.419 nan 8.270 nan 0.000 0.438 189 R N 0.553 121.285 120.500 0.388 0.000 2.562 189 R HA 0.595 4.935 4.340 0.000 0.000 0.298 189 R C -0.550 176.144 176.300 0.657 0.000 0.961 189 R CA -0.532 55.850 56.100 0.469 0.000 0.881 189 R CB 1.807 32.189 30.300 0.137 0.000 1.159 189 R HN 0.495 nan 8.270 nan 0.000 0.450 190 S N 2.537 118.611 115.700 0.624 0.000 2.603 190 S HA 0.413 4.883 4.470 0.000 0.000 0.274 190 S C -0.512 174.073 174.600 -0.025 0.000 1.168 190 S CA -0.612 57.780 58.200 0.320 0.000 0.963 190 S CB 1.135 64.399 63.200 0.107 0.000 1.078 190 S HN 0.794 nan 8.310 nan 0.000 0.477 191 I N 3.308 123.770 120.570 -0.180 0.000 5.046 191 I HA 0.497 4.667 4.170 0.000 0.000 0.341 191 I C 0.349 176.171 176.117 -0.491 0.000 1.257 191 I CA -0.023 60.942 61.300 -0.558 0.000 1.421 191 I CB 0.384 37.691 38.000 -1.156 0.000 1.495 191 I HN 0.685 nan 8.210 nan 0.000 0.518 192 A N 1.684 124.416 122.820 -0.147 0.000 2.328 192 A HA 0.802 5.122 4.320 0.000 0.000 0.284 192 A C 0.146 177.776 177.584 0.078 0.000 1.160 192 A CA 0.328 52.382 52.037 0.029 0.000 0.818 192 A CB 0.591 19.717 19.000 0.209 0.000 1.087 192 A HN 0.386 nan 8.150 nan 0.000 0.504 193 A N 1.583 124.490 122.820 0.146 0.000 3.200 193 A HA 0.679 4.999 4.320 0.000 0.000 0.208 193 A C 1.569 179.229 177.584 0.125 0.000 1.360 193 A CA 0.484 52.617 52.037 0.160 0.000 0.892 193 A CB -0.473 18.718 19.000 0.319 0.000 1.600 193 A HN 0.820 nan 8.150 nan 0.000 0.501 194 S N -0.318 115.451 115.700 0.115 0.000 2.368 194 S HA -0.159 4.311 4.470 0.000 0.000 0.226 194 S C 1.997 176.620 174.600 0.038 0.000 1.044 194 S CA 2.097 60.320 58.200 0.039 0.000 1.062 194 S CB -0.832 62.391 63.200 0.038 0.000 0.931 194 S HN 1.022 nan 8.310 nan 0.000 0.440 195 G N 1.006 109.874 108.800 0.114 0.000 2.459 195 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 195 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 195 G C 1.488 176.549 174.900 0.267 0.000 1.183 195 G CA 1.011 46.198 45.100 0.145 0.000 0.776 195 G HN 0.585 nan 8.290 nan 0.000 0.552 196 G N 0.896 109.899 108.800 0.338 0.000 2.442 196 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 196 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 196 G C 1.778 176.929 174.900 0.419 0.000 1.141 196 G CA 0.865 46.251 45.100 0.476 0.000 0.763 196 G HN 0.461 nan 8.290 nan 0.000 0.554 197 I N 0.120 120.839 120.570 0.248 0.000 2.179 197 I HA -0.119 4.051 4.170 0.000 0.000 0.242 197 I C 2.651 178.889 176.117 0.202 0.000 1.088 197 I CA 0.863 62.256 61.300 0.156 0.000 1.357 197 I CB -0.179 37.786 38.000 -0.057 0.000 1.051 197 I HN 0.139 nan 8.210 nan 0.000 0.409 198 L N -0.228 121.020 121.223 0.041 0.000 2.131 198 L HA -0.076 4.264 4.340 0.000 0.000 0.206 198 L C 2.135 179.001 176.870 -0.006 0.000 1.087 198 L CA 0.958 55.763 54.840 -0.058 0.000 0.767 198 L CB -0.230 41.578 42.059 -0.417 0.000 0.917 198 L HN 0.230 nan 8.230 nan 0.000 0.441 199 L N -2.581 118.636 121.223 -0.011 0.000 2.556 199 L HA 0.080 4.420 4.340 0.000 0.000 0.226 199 L C -0.233 176.287 176.870 -0.582 0.000 1.089 199 L CA -0.026 54.646 54.840 -0.280 0.000 0.864 199 L CB 0.196 42.039 42.059 -0.359 0.000 1.067 199 L HN 0.239 nan 8.230 nan 0.000 0.477 200 W N 0.882 122.158 121.300 -0.039 0.000 2.483 200 W HA 0.368 5.028 4.660 -0.000 0.000 0.291 200 W C -1.888 174.508 176.519 -0.205 0.000 0.997 200 W CA -1.651 55.635 57.345 -0.099 0.000 1.591 200 W CB 0.238 29.632 29.460 -0.111 0.000 1.434 200 W HN -0.241 nan 8.180 nan 0.000 0.420 201 P HA -0.208 nan 4.420 nan 0.000 0.222 201 P C 0.790 177.723 177.300 -0.610 0.000 1.147 201 P CA 1.484 64.114 63.100 -0.784 0.000 0.790 201 P CB 0.420 31.862 31.700 -0.431 0.000 0.780 202 Q N 0.377 120.021 119.800 -0.261 0.000 2.482 202 Q HA 0.003 4.343 4.340 0.000 0.000 0.209 202 Q C 1.726 177.491 176.000 -0.393 0.000 0.961 202 Q CA 1.029 56.695 55.803 -0.228 0.000 0.945 202 Q CB -0.952 27.755 28.738 -0.052 0.000 1.012 202 Q HN 0.332 nan 8.270 nan 0.000 0.515 203 S N -1.990 113.539 115.700 -0.285 0.000 2.539 203 S HA 0.133 4.603 4.470 0.000 0.000 0.221 203 S C 1.030 175.496 174.600 -0.225 0.000 0.987 203 S CA -0.456 57.573 58.200 -0.285 0.000 0.929 203 S CB -0.290 63.103 63.200 0.323 0.000 0.832 203 S HN 0.465 nan 8.310 nan 0.000 0.492 204 H N 0.774 119.653 119.070 -0.319 0.000 2.326 204 H HA 0.065 4.621 4.556 0.000 0.000 0.301 204 H C 0.491 175.841 175.328 0.037 0.000 1.081 204 H CA 0.949 56.939 56.048 -0.096 0.000 1.334 204 H CB -0.201 29.521 29.762 -0.066 0.000 1.385 204 H HN 0.368 nan 8.280 nan 0.000 0.504 205 F N 0.103 120.215 119.950 0.271 0.000 1.897 205 F HA -0.456 4.071 4.527 0.000 0.000 0.219 205 F C 1.742 177.672 175.800 0.216 0.000 0.336 205 F CA 1.103 59.251 58.000 0.246 0.000 0.735 205 F CB -0.718 38.466 39.000 0.307 0.000 2.719 205 F HN 0.213 nan 8.300 nan 0.000 0.502 206 D N -1.764 118.959 120.400 0.539 0.000 2.183 206 D HA -0.020 4.620 4.640 0.000 0.000 0.205 206 D C -0.145 176.283 176.300 0.213 0.000 0.962 206 D CA 1.600 55.825 54.000 0.374 0.000 0.849 206 D CB 0.021 41.145 40.800 0.540 0.000 0.978 206 D HN 0.212 nan 8.370 nan 0.000 0.488 207 W N 0.791 122.250 121.300 0.266 0.000 2.998 207 W HA 0.391 5.051 4.660 0.000 0.000 0.335 207 W C -0.552 176.009 176.519 0.069 0.000 1.110 207 W CA -0.952 56.480 57.345 0.146 0.000 1.230 207 W CB 1.318 30.867 29.460 0.148 0.000 1.405 207 W HN -0.351 nan 8.180 nan 0.000 0.493 208 V N 0.457 120.482 119.914 0.185 0.000 2.815 208 V HA 0.716 4.836 4.120 0.000 0.000 0.314 208 V C -0.289 175.836 176.094 0.051 0.000 1.064 208 V CA -1.671 60.671 62.300 0.070 0.000 0.952 208 V CB 2.002 33.784 31.823 -0.069 0.000 1.020 208 V HN 0.599 nan 8.190 nan 0.000 0.439 209 R N 3.027 123.537 120.500 0.017 0.000 2.505 209 R HA 0.396 4.736 4.340 0.000 0.000 0.284 209 R C -2.785 173.509 176.300 -0.009 0.000 1.324 209 R CA -1.558 54.538 56.100 -0.006 0.000 1.432 209 R CB 1.141 31.416 30.300 -0.040 0.000 1.107 209 R HN 0.611 nan 8.270 nan 0.000 0.587 210 P HA 0.060 nan 4.420 nan 0.000 0.276 210 P C -0.217 177.012 177.300 -0.118 0.000 1.243 210 P CA 0.239 63.286 63.100 -0.088 0.000 0.768 210 P CB 1.938 33.553 31.700 -0.143 0.000 0.856 211 G N 2.780 111.521 108.800 -0.099 0.000 2.560 211 G HA2 0.041 4.001 3.960 0.000 0.000 0.212 211 G HA3 0.041 4.001 3.960 0.000 0.000 0.212 211 G C 1.156 175.843 174.900 -0.356 0.000 2.038 211 G CA -0.231 44.745 45.100 -0.207 0.000 0.728 211 G HN 0.442 nan 8.290 nan 0.000 0.784 212 I N 0.338 120.790 120.570 -0.197 0.000 2.194 212 I HA -0.174 3.996 4.170 0.000 0.000 0.246 212 I C 2.455 178.515 176.117 -0.095 0.000 1.093 212 I CA 1.187 62.407 61.300 -0.134 0.000 1.355 212 I CB 0.073 37.875 38.000 -0.331 0.000 1.046 212 I HN 0.196 nan 8.210 nan 0.000 0.413 213 I N 0.346 120.835 120.570 -0.135 0.000 2.756 213 I HA -0.232 3.938 4.170 0.000 0.000 0.262 213 I C 1.925 177.930 176.117 -0.186 0.000 1.225 213 I CA 1.229 62.450 61.300 -0.132 0.000 1.472 213 I CB -0.454 37.451 38.000 -0.159 0.000 1.094 213 I HN 0.280 nan 8.210 nan 0.000 0.454 214 L N -0.759 120.258 121.223 -0.344 0.000 2.217 214 L HA -0.167 4.173 4.340 0.000 0.000 0.211 214 L C 1.231 177.721 176.870 -0.633 0.000 1.107 214 L CA 1.355 55.880 54.840 -0.525 0.000 0.783 214 L CB -0.316 41.284 42.059 -0.765 0.000 0.919 214 L HN 0.270 nan 8.230 nan 0.000 0.442 215 Y N -0.501 119.665 120.300 -0.223 0.000 2.493 215 Y HA 0.296 4.846 4.550 0.000 0.000 0.275 215 Y C 1.566 177.432 175.900 -0.057 0.000 1.183 215 Y CA 0.335 58.303 58.100 -0.220 0.000 1.258 215 Y CB -0.029 38.186 38.460 -0.408 0.000 1.108 215 Y HN 0.280 nan 8.280 nan 0.000 0.521 216 G N 0.639 109.456 108.800 0.028 0.000 2.176 216 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 216 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 216 G C -0.481 174.472 174.900 0.088 0.000 1.024 216 G CA 0.257 45.402 45.100 0.074 0.000 0.755 216 G HN 0.177 nan 8.290 nan 0.000 0.507 217 V N 0.072 120.023 119.914 0.061 0.000 2.604 217 V HA 0.721 4.841 4.120 0.000 0.000 0.305 217 V C 0.743 176.842 176.094 0.009 0.000 1.043 217 V CA -0.190 62.128 62.300 0.031 0.000 0.888 217 V CB 1.848 33.667 31.823 -0.007 0.000 0.995 217 V HN 0.562 nan 8.190 nan 0.000 0.429 218 S N 5.658 121.394 115.700 0.061 0.000 2.549 218 S HA 0.284 4.754 4.470 0.000 0.000 0.279 218 S C -1.089 173.532 174.600 0.035 0.000 1.321 218 S CA -0.963 57.295 58.200 0.097 0.000 1.054 218 S CB 1.126 64.468 63.200 0.236 0.000 0.899 218 S HN 0.672 nan 8.310 nan 0.000 0.497 219 P HA 0.064 nan 4.420 nan 0.000 0.225 219 P C -0.023 177.414 177.300 0.228 0.000 1.156 219 P CA 0.659 63.856 63.100 0.162 0.000 0.787 219 P CB -0.019 31.759 31.700 0.130 0.000 0.802 220 L N 0.443 121.759 121.223 0.155 0.000 2.416 220 L HA 0.368 4.708 4.340 0.000 0.000 0.262 220 L C -1.428 175.517 176.870 0.126 0.000 1.093 220 L CA -2.003 52.922 54.840 0.142 0.000 0.801 220 L CB 0.669 42.814 42.059 0.142 0.000 1.191 220 L HN -0.261 nan 8.230 nan 0.000 0.459 221 P HA 0.070 nan 4.420 nan 0.000 0.281 221 P C -0.455 176.878 177.300 0.056 0.000 1.291 221 P CA 0.009 63.154 63.100 0.074 0.000 0.906 221 P CB 0.275 32.011 31.700 0.061 0.000 1.388 222 D N 1.136 121.572 120.400 0.061 0.000 2.274 222 D HA -0.045 4.595 4.640 0.000 0.000 0.256 222 D C 0.631 176.960 176.300 0.047 0.000 1.274 222 D CA -0.093 53.936 54.000 0.048 0.000 0.998 222 D CB 0.294 41.126 40.800 0.052 0.000 1.139 222 D HN -0.071 nan 8.370 nan 0.000 0.540 223 R N -0.766 119.755 120.500 0.035 0.000 2.586 223 R HA 0.221 4.561 4.340 0.000 0.000 0.306 223 R C 0.117 176.433 176.300 0.026 0.000 1.079 223 R CA -0.377 55.739 56.100 0.027 0.000 1.083 223 R CB -0.078 30.231 30.300 0.015 0.000 1.306 223 R HN 0.489 nan 8.270 nan 0.000 0.567 224 S N 0.047 115.775 115.700 0.048 0.000 2.652 224 S HA 0.398 4.868 4.470 0.000 0.000 0.270 224 S C 0.556 175.197 174.600 0.070 0.000 1.243 224 S CA -0.566 57.654 58.200 0.034 0.000 0.999 224 S CB 1.698 64.937 63.200 0.065 0.000 0.973 224 S HN 0.212 nan 8.310 nan 0.000 0.544 225 T N -2.665 111.916 114.554 0.045 0.000 0.000 225 T HA 0.662 5.013 4.350 0.000 0.000 0.000 225 T C 1.338 176.132 174.700 0.156 0.000 0.000 225 T CA -0.361 61.786 62.100 0.078 0.000 0.000 225 T CB 0.752 69.640 68.868 0.034 0.000 0.000 225 T HN 0.718 nan 8.240 nan 0.000 0.000 226 G N -0.213 108.680 108.800 0.155 0.000 2.448 226 G HA2 0.076 4.036 3.960 0.000 0.000 0.219 226 G HA3 0.076 4.036 3.960 0.000 0.000 0.219 226 G C 1.583 176.595 174.900 0.188 0.000 1.127 226 G CA 0.680 45.914 45.100 0.223 0.000 0.766 226 G HN 1.119 nan 8.290 nan 0.000 0.552 227 A N 0.684 123.548 122.820 0.073 0.000 2.121 227 A HA 0.059 4.379 4.320 0.000 0.000 0.218 227 A C 1.863 179.400 177.584 -0.078 0.000 1.154 227 A CA 1.709 53.755 52.037 0.015 0.000 0.679 227 A CB -0.219 18.779 19.000 -0.004 0.000 0.795 227 A HN 0.293 nan 8.150 nan 0.000 0.458 228 D N -1.400 118.873 120.400 -0.212 0.000 2.312 228 D HA -0.001 4.640 4.640 0.000 0.000 0.211 228 D C 0.450 176.266 176.300 -0.807 0.000 0.964 228 D CA 1.034 54.704 54.000 -0.549 0.000 0.877 228 D CB -0.117 40.195 40.800 -0.814 0.000 0.924 228 D HN 0.586 nan 8.370 nan 0.000 0.515 229 F N -1.659 118.299 119.950 0.014 0.000 2.724 229 F HA 0.347 4.874 4.527 0.000 0.000 0.310 229 F C 1.617 177.434 175.800 0.028 0.000 1.107 229 F CA -0.257 57.752 58.000 0.014 0.000 1.218 229 F CB 0.833 39.838 39.000 0.009 0.000 1.042 229 F HN -0.078 nan 8.300 nan 0.000 0.540 230 G N 0.330 109.208 108.800 0.130 0.000 2.143 230 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 230 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 230 G C -0.097 174.956 174.900 0.256 0.000 0.991 230 G CA -0.063 45.133 45.100 0.161 0.000 0.689 230 G HN 0.350 nan 8.290 nan 0.000 0.522 231 C N 0.890 120.317 119.300 0.212 0.000 2.341 231 C HA 0.666 5.127 4.460 0.000 0.000 0.338 231 C C 0.589 175.664 174.990 0.141 0.000 1.257 231 C CA -0.677 58.465 59.018 0.207 0.000 1.883 231 C CB 1.158 28.985 27.740 0.146 0.000 2.334 231 C HN 0.586 nan 8.230 nan 0.000 0.524 232 Q N 4.083 123.958 119.800 0.125 0.000 2.257 232 Q HA 0.322 4.663 4.340 0.000 0.000 0.255 232 Q C -2.307 173.738 176.000 0.075 0.000 0.920 232 Q CA -1.524 54.303 55.803 0.040 0.000 0.927 232 Q CB 1.272 29.970 28.738 -0.067 0.000 1.229 232 Q HN 0.513 nan 8.270 nan 0.000 0.433 233 P HA -0.070 nan 4.420 nan 0.000 0.267 233 P C -0.025 177.364 177.300 0.150 0.000 1.205 233 P CA 0.233 63.408 63.100 0.125 0.000 0.765 233 P CB 1.069 32.839 31.700 0.118 0.000 0.828 234 V N 3.460 123.507 119.914 0.221 0.000 2.949 234 V HA 0.059 4.180 4.120 0.000 0.000 0.245 234 V C 1.453 177.721 176.094 0.289 0.000 1.086 234 V CA 1.148 63.599 62.300 0.252 0.000 1.097 234 V CB -0.340 31.654 31.823 0.287 0.000 0.762 234 V HN 0.557 nan 8.190 nan 0.000 0.470 235 M N 0.301 120.109 119.600 0.347 0.000 2.363 235 M HA 0.451 4.931 4.480 0.000 0.000 0.343 235 M C -0.916 175.512 176.300 0.214 0.000 1.165 235 M CA 0.231 55.664 55.300 0.222 0.000 1.046 235 M CB 1.644 34.305 32.600 0.102 0.000 1.648 235 M HN 0.127 nan 8.290 nan 0.000 0.452 236 S N 4.595 120.340 115.700 0.075 0.000 2.707 236 S HA 0.453 4.923 4.470 0.000 0.000 0.303 236 S C -1.243 173.239 174.600 -0.196 0.000 1.132 236 S CA -0.679 57.523 58.200 0.005 0.000 1.046 236 S CB 1.400 64.596 63.200 -0.006 0.000 1.004 236 S HN 0.695 nan 8.310 nan 0.000 0.483 237 L N 5.461 126.379 121.223 -0.509 0.000 2.261 237 L HA 0.607 4.947 4.340 0.000 0.000 0.289 237 L C 0.310 176.919 176.870 -0.434 0.000 1.059 237 L CA 0.463 54.906 54.840 -0.662 0.000 0.816 237 L CB 0.193 41.398 42.059 -1.423 0.000 1.191 237 L HN 0.746 nan 8.230 nan 0.000 0.431 238 T N 1.246 115.630 114.554 -0.283 0.000 2.926 238 T HA 0.891 5.241 4.350 0.000 0.000 0.289 238 T C -0.222 174.371 174.700 -0.179 0.000 1.054 238 T CA -0.364 61.615 62.100 -0.202 0.000 1.015 238 T CB 1.880 70.663 68.868 -0.140 0.000 1.167 238 T HN 0.626 nan 8.240 nan 0.000 0.526 239 S N -0.454 115.156 115.700 -0.150 0.000 2.930 239 S HA 0.767 5.237 4.470 0.000 0.000 0.306 239 S C -1.602 172.933 174.600 -0.108 0.000 1.238 239 S CA -0.633 57.488 58.200 -0.132 0.000 1.000 239 S CB 0.899 64.007 63.200 -0.155 0.000 1.342 239 S HN 1.058 nan 8.310 nan 0.000 0.575 240 S N 0.184 115.823 115.700 -0.101 0.000 2.607 240 S HA 0.623 5.093 4.470 0.000 0.000 0.273 240 S C -1.508 173.039 174.600 -0.088 0.000 1.148 240 S CA -0.695 57.454 58.200 -0.085 0.000 0.833 240 S CB 1.193 64.352 63.200 -0.069 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.305 123.482 121.223 -0.077 0.000 2.371 241 L HA 0.458 4.798 4.340 0.000 0.000 0.272 241 L C 0.862 177.693 176.870 -0.066 0.000 1.124 241 L CA -0.192 54.602 54.840 -0.077 0.000 0.816 241 L CB 0.513 42.531 42.059 -0.068 0.000 1.129 241 L HN 0.765 nan 8.230 nan 0.000 0.448 242 I N -0.341 120.188 120.570 -0.067 0.000 4.082 242 I HA 0.603 4.773 4.170 0.000 0.000 0.337 242 I C 0.287 176.374 176.117 -0.050 0.000 1.352 242 I CA -0.171 61.095 61.300 -0.057 0.000 1.097 242 I CB 0.576 38.540 38.000 -0.059 0.000 1.048 242 I HN 0.500 nan 8.210 nan 0.000 0.393 243 A N 0.503 123.292 122.820 -0.053 0.000 2.585 243 A HA 0.682 5.002 4.320 0.000 0.000 0.299 243 A C -1.518 176.038 177.584 -0.046 0.000 1.047 243 A CA -0.407 51.603 52.037 -0.045 0.000 0.723 243 A CB 1.494 20.468 19.000 -0.044 0.000 1.275 243 A HN -0.046 nan 8.150 nan 0.000 0.408 244 V N 2.899 122.793 119.914 -0.034 0.000 2.447 244 V HA 0.558 4.678 4.120 0.000 0.000 0.292 244 V C -0.124 175.962 176.094 -0.014 0.000 1.021 244 V CA -0.328 61.954 62.300 -0.029 0.000 0.850 244 V CB 1.475 33.283 31.823 -0.025 0.000 1.005 244 V HN 0.926 nan 8.190 nan 0.000 0.426 245 R N 2.670 123.165 120.500 -0.008 0.000 2.854 245 R HA 0.644 4.984 4.340 0.000 0.000 0.271 245 R C -0.814 175.512 176.300 0.045 0.000 0.996 245 R CA -1.017 55.092 56.100 0.015 0.000 0.961 245 R CB 2.017 32.327 30.300 0.016 0.000 1.182 245 R HN 0.499 nan 8.270 nan 0.000 0.479 246 E N 1.369 121.605 120.200 0.059 0.000 2.373 246 E HA 0.136 4.486 4.350 0.000 0.000 0.263 246 E C -0.778 175.918 176.600 0.160 0.000 1.073 246 E CA 0.018 56.468 56.400 0.083 0.000 0.894 246 E CB 1.037 30.768 29.700 0.051 0.000 1.008 246 E HN 0.414 nan 8.360 nan 0.000 0.420 247 H N 0.145 119.237 119.070 0.037 0.000 3.012 247 H HA 0.366 4.922 4.556 -0.000 0.000 0.367 247 H C -1.016 174.339 175.328 0.045 0.000 1.211 247 H CA -0.632 55.448 56.048 0.054 0.000 1.139 247 H CB 1.167 30.988 29.762 0.099 0.000 1.838 247 H HN 0.176 nan 8.280 nan 0.000 0.550 248 K N 1.902 122.072 120.400 -0.383 0.000 2.281 248 K HA 0.680 5.000 4.320 0.000 0.000 0.242 248 K C -0.644 175.802 176.600 -0.258 0.000 0.971 248 K CA -1.029 55.122 56.287 -0.228 0.000 0.834 248 K CB 2.332 34.736 32.500 -0.160 0.000 1.181 248 K HN 0.693 nan 8.250 nan 0.000 0.435 249 A N 0.248 122.993 122.820 -0.125 0.000 2.561 249 A HA 0.345 4.666 4.320 0.000 0.000 0.234 249 A C 1.226 178.724 177.584 -0.144 0.000 1.055 249 A CA 1.353 53.324 52.037 -0.110 0.000 0.756 249 A CB -0.862 18.098 19.000 -0.067 0.000 0.986 249 A HN 0.977 nan 8.150 nan 0.000 0.505 250 G N 1.249 109.955 108.800 -0.156 0.000 2.205 250 G HA2 -0.228 3.732 3.960 0.000 0.000 0.261 250 G HA3 -0.228 3.732 3.960 0.000 0.000 0.261 250 G C 0.066 174.876 174.900 -0.149 0.000 0.980 250 G CA 0.622 45.636 45.100 -0.144 0.000 0.632 250 G HN 0.910 nan 8.290 nan 0.000 0.533 251 E N 2.189 122.271 120.200 -0.197 0.000 2.259 251 E HA 0.407 4.757 4.350 0.000 0.000 0.281 251 E C -2.108 174.519 176.600 0.045 0.000 1.027 251 E CA -1.711 54.596 56.400 -0.154 0.000 0.838 251 E CB 1.800 31.253 29.700 -0.410 0.000 1.066 251 E HN 0.287 nan 8.360 nan 0.000 0.401 252 P HA 0.187 nan 4.420 nan 0.000 0.278 252 P C -0.723 176.743 177.300 0.278 0.000 1.266 252 P CA -0.399 62.786 63.100 0.142 0.000 0.807 252 P CB 1.151 32.898 31.700 0.077 0.000 1.094 253 V N -0.393 119.694 119.914 0.288 0.000 2.760 253 V HA 0.659 4.779 4.120 0.000 0.000 0.309 253 V C 0.476 176.638 176.094 0.113 0.000 1.077 253 V CA 0.250 62.668 62.300 0.197 0.000 0.910 253 V CB 0.929 32.874 31.823 0.205 0.000 1.008 253 V HN 1.142 nan 8.190 nan 0.000 0.424 254 G N 3.031 111.829 108.800 -0.004 0.000 2.782 254 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 254 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 254 G C -0.792 174.087 174.900 -0.035 0.000 1.372 254 G CA -0.513 44.533 45.100 -0.091 0.000 0.862 254 G HN 0.757 nan 8.290 nan 0.000 0.547 255 Y N 0.902 121.245 120.300 0.071 0.000 2.610 255 Y HA 0.318 4.867 4.550 -0.000 0.000 0.332 255 Y C 1.961 177.904 175.900 0.071 0.000 1.201 255 Y CA 1.611 59.751 58.100 0.067 0.000 1.465 255 Y CB 0.681 39.183 38.460 0.070 0.000 1.283 255 Y HN 2.115 nan 8.280 nan 0.000 0.563 256 G N 1.295 110.237 108.800 0.237 0.000 2.189 256 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 256 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 256 G C 1.053 176.025 174.900 0.121 0.000 0.975 256 G CA 0.493 45.682 45.100 0.150 0.000 0.644 256 G HN 1.835 nan 8.290 nan 0.000 0.537 257 G N -1.115 107.759 108.800 0.124 0.000 2.321 257 G HA2 -0.176 3.784 3.960 0.000 0.000 0.287 257 G HA3 -0.176 3.784 3.960 0.000 0.000 0.287 257 G C 1.184 176.154 174.900 0.117 0.000 1.018 257 G CA 1.551 46.715 45.100 0.107 0.000 0.855 257 G HN 1.440 nan 8.290 nan 0.000 0.507 258 T N -1.733 112.911 114.554 0.149 0.000 2.737 258 T HA -0.116 4.234 4.350 0.000 0.000 0.269 258 T C 0.818 175.654 174.700 0.227 0.000 1.040 258 T CA 1.829 64.029 62.100 0.166 0.000 1.142 258 T CB 0.041 69.013 68.868 0.173 0.000 0.861 258 T HN 0.642 nan 8.240 nan 0.000 0.456 259 W N 0.820 122.144 121.300 0.039 0.000 2.785 259 W HA 0.548 5.209 4.660 0.001 0.000 0.333 259 W C -1.963 174.587 176.519 0.052 0.000 1.062 259 W CA -0.989 56.378 57.345 0.037 0.000 1.233 259 W CB 1.377 30.850 29.460 0.023 0.000 1.413 259 W HN -0.324 nan 8.180 nan 0.000 0.489 260 V N 5.049 124.514 119.914 -0.749 0.000 2.540 260 V HA 0.365 4.485 4.120 0.000 0.000 0.302 260 V C 0.017 175.366 176.094 -1.242 0.000 1.035 260 V CA -0.941 60.939 62.300 -0.701 0.000 0.873 260 V CB 1.378 32.997 31.823 -0.340 0.000 0.992 260 V HN 0.541 nan 8.190 nan 0.000 0.428 261 S N 2.419 117.498 115.700 -1.034 0.000 2.565 261 S HA 0.241 4.711 4.470 0.000 0.000 0.276 261 S C 0.876 175.283 174.600 -0.320 0.000 1.326 261 S CA -0.317 57.433 58.200 -0.749 0.000 1.045 261 S CB 0.748 63.891 63.200 -0.094 0.000 0.918 261 S HN 0.835 nan 8.310 nan 0.000 0.505 262 E N 2.313 122.405 120.200 -0.180 0.000 2.476 262 E HA 0.096 4.446 4.350 0.000 0.000 0.199 262 E C 0.108 176.692 176.600 -0.027 0.000 1.021 262 E CA -0.032 56.313 56.400 -0.092 0.000 0.907 262 E CB 0.449 30.109 29.700 -0.066 0.000 0.974 262 E HN 0.548 nan 8.360 nan 0.000 0.489 263 R N 0.400 120.912 120.500 0.020 0.000 2.923 263 R HA 0.395 4.735 4.340 0.000 0.000 0.252 263 R C -0.714 175.614 176.300 0.046 0.000 1.130 263 R CA -0.915 55.206 56.100 0.035 0.000 1.043 263 R CB 0.252 30.588 30.300 0.060 0.000 1.205 263 R HN -0.276 nan 8.270 nan 0.000 0.495 264 D N -0.196 120.225 120.400 0.034 0.000 2.389 264 D HA 0.339 4.980 4.640 0.000 0.000 0.247 264 D C -0.255 176.100 176.300 0.093 0.000 1.128 264 D CA 0.521 54.550 54.000 0.047 0.000 0.884 264 D CB 1.425 42.239 40.800 0.023 0.000 1.194 264 D HN 0.502 nan 8.370 nan 0.000 0.441 265 T N 1.067 115.704 114.554 0.138 0.000 2.648 265 T HA 0.502 4.852 4.350 0.000 0.000 0.304 265 T C -1.394 173.386 174.700 0.133 0.000 1.312 265 T CA -0.709 61.474 62.100 0.138 0.000 1.023 265 T CB 0.920 69.900 68.868 0.188 0.000 1.612 265 T HN 0.269 nan 8.240 nan 0.000 0.487 266 R N 1.158 121.711 120.500 0.088 0.000 2.534 266 R HA 0.669 5.009 4.340 0.000 0.000 0.301 266 R C -0.986 175.321 176.300 0.012 0.000 0.961 266 R CA -0.712 55.421 56.100 0.055 0.000 0.871 266 R CB 1.585 31.901 30.300 0.027 0.000 1.170 266 R HN 0.429 nan 8.270 nan 0.000 0.446 267 L N 1.483 122.696 121.223 -0.016 0.000 2.325 267 L HA 0.605 4.945 4.340 0.000 0.000 0.278 267 L C 0.673 177.493 176.870 -0.084 0.000 1.023 267 L CA -0.828 53.956 54.840 -0.092 0.000 0.811 267 L CB 1.935 43.896 42.059 -0.164 0.000 1.249 267 L HN 0.706 nan 8.230 nan 0.000 0.431 268 G N 1.662 110.398 108.800 -0.107 0.000 2.400 268 G HA2 0.591 4.551 3.960 0.000 0.000 0.333 268 G HA3 0.591 4.551 3.960 0.000 0.000 0.333 268 G C -1.059 173.772 174.900 -0.116 0.000 1.143 268 G CA -0.357 44.685 45.100 -0.096 0.000 0.914 268 G HN 0.289 nan 8.290 nan 0.000 0.480 269 V N 2.003 121.856 119.914 -0.102 0.000 2.409 269 V HA 0.375 4.495 4.120 0.000 0.000 0.291 269 V C 0.008 176.035 176.094 -0.112 0.000 1.020 269 V CA -0.651 61.583 62.300 -0.111 0.000 0.848 269 V CB 1.444 33.210 31.823 -0.095 0.000 0.990 269 V HN 0.562 nan 8.190 nan 0.000 0.430 270 V N 3.480 123.313 119.914 -0.134 0.000 2.539 270 V HA 0.554 4.674 4.120 0.000 0.000 0.292 270 V C 0.838 176.849 176.094 -0.138 0.000 1.045 270 V CA -0.510 61.703 62.300 -0.143 0.000 0.945 270 V CB 1.684 33.395 31.823 -0.187 0.000 0.993 270 V HN 0.967 nan 8.190 nan 0.000 0.464 271 A N 5.597 128.342 122.820 -0.125 0.000 3.063 271 A HA 0.638 4.958 4.320 0.000 0.000 0.263 271 A C -0.139 177.364 177.584 -0.134 0.000 1.736 271 A CA 0.094 52.063 52.037 -0.114 0.000 1.408 271 A CB -0.840 18.103 19.000 -0.094 0.000 1.108 271 A HN 0.841 nan 8.150 nan 0.000 0.621 272 M N 0.808 120.314 119.600 -0.155 0.000 2.365 272 M HA 0.627 5.107 4.480 0.000 0.000 0.288 272 M C -0.423 175.783 176.300 -0.157 0.000 1.152 272 M CA 0.161 55.358 55.300 -0.172 0.000 0.948 272 M CB 1.566 34.011 32.600 -0.258 0.000 1.729 272 M HN 0.552 nan 8.290 nan 0.000 0.487 273 G N 2.112 110.855 108.800 -0.095 0.000 2.706 273 G HA2 0.388 4.348 3.960 0.000 0.000 0.307 273 G HA3 0.388 4.348 3.960 0.000 0.000 0.307 273 G C -0.776 174.147 174.900 0.038 0.000 1.307 273 G CA -0.086 44.969 45.100 -0.075 0.000 0.790 273 G HN 0.970 nan 8.290 nan 0.000 0.503 274 Y N -0.917 119.456 120.300 0.121 0.000 2.583 274 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 274 Y C 2.002 177.941 175.900 0.065 0.000 1.157 274 Y CA 0.589 58.754 58.100 0.108 0.000 1.315 274 Y CB -0.064 38.450 38.460 0.090 0.000 1.021 274 Y HN 0.439 nan 8.280 nan 0.000 0.536 275 G N 0.204 108.932 108.800 -0.119 0.000 2.744 275 G HA2 -0.096 3.864 3.960 0.000 0.000 0.211 275 G HA3 -0.096 3.864 3.960 0.000 0.000 0.211 275 G C 1.039 175.944 174.900 0.008 0.000 1.143 275 G CA 0.686 45.764 45.100 -0.037 0.000 0.788 275 G HN 0.439 nan 8.290 nan 0.000 0.534 276 D N -0.630 119.782 120.400 0.020 0.000 2.423 276 D HA 0.167 4.807 4.640 0.000 0.000 0.212 276 D C 1.857 178.193 176.300 0.061 0.000 1.060 276 D CA 0.929 54.941 54.000 0.019 0.000 0.872 276 D CB 0.978 41.770 40.800 -0.013 0.000 1.012 276 D HN 0.371 nan 8.370 nan 0.000 0.503 277 G N 0.813 109.686 108.800 0.122 0.000 2.227 277 G HA2 -0.228 3.732 3.960 0.000 0.000 0.168 277 G HA3 -0.228 3.732 3.960 0.000 0.000 0.168 277 G C -0.127 174.884 174.900 0.185 0.000 1.006 277 G CA -0.517 44.667 45.100 0.140 0.000 0.684 277 G HN 0.275 nan 8.290 nan 0.000 0.489 278 Y N 3.992 124.359 120.300 0.112 0.000 2.465 278 Y HA 0.466 5.016 4.550 -0.000 0.000 0.331 278 Y C -1.607 174.408 175.900 0.191 0.000 1.102 278 Y CA -1.568 56.619 58.100 0.146 0.000 1.358 278 Y CB 0.894 39.392 38.460 0.063 0.000 1.213 278 Y HN 0.070 nan 8.280 nan 0.000 0.525 279 P HA -0.085 nan 4.420 nan 0.000 0.258 279 P C -0.074 177.289 177.300 0.106 0.000 1.187 279 P CA 0.325 63.381 63.100 -0.074 0.000 0.767 279 P CB 0.545 32.134 31.700 -0.185 0.000 0.770 280 R N 3.941 124.517 120.500 0.127 0.000 2.285 280 R HA -0.044 4.296 4.340 0.000 0.000 0.213 280 R C 1.603 177.952 176.300 0.082 0.000 1.068 280 R CA 1.224 57.413 56.100 0.150 0.000 1.004 280 R CB -0.474 29.774 30.300 -0.086 0.000 0.873 280 R HN 0.422 nan 8.270 nan 0.000 0.467 281 A N 0.836 123.676 122.820 0.034 0.000 2.167 281 A HA 0.286 4.606 4.320 0.000 0.000 0.214 281 A C 1.033 178.650 177.584 0.055 0.000 1.151 281 A CA 0.453 52.506 52.037 0.027 0.000 0.735 281 A CB -0.231 18.765 19.000 -0.005 0.000 0.802 281 A HN 0.447 nan 8.150 nan 0.000 0.467 282 A N 2.123 124.996 122.820 0.088 0.000 2.553 282 A HA 0.414 4.734 4.320 0.000 0.000 0.258 282 A C -1.925 175.727 177.584 0.113 0.000 1.069 282 A CA -0.583 51.529 52.037 0.125 0.000 0.767 282 A CB -0.406 18.763 19.000 0.282 0.000 0.997 282 A HN 0.391 nan 8.150 nan 0.000 0.512 283 P HA 0.196 nan 4.420 nan 0.000 0.276 283 P C -0.144 177.191 177.300 0.058 0.000 1.244 283 P CA -0.432 62.712 63.100 0.073 0.000 0.801 283 P CB 0.828 32.566 31.700 0.063 0.000 1.006 284 S N 0.075 115.805 115.700 0.051 0.000 2.558 284 S HA 0.333 4.803 4.470 0.000 0.000 0.288 284 S C 1.515 176.115 174.600 -0.000 0.000 1.318 284 S CA 1.282 59.473 58.200 -0.015 0.000 1.056 284 S CB -0.454 62.763 63.200 0.030 0.000 0.853 284 S HN 0.936 nan 8.310 nan 0.000 0.505 285 G N 2.300 111.068 108.800 -0.052 0.000 2.232 285 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 285 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 285 G C 0.260 175.164 174.900 0.007 0.000 0.996 285 G CA 0.006 45.100 45.100 -0.010 0.000 0.626 285 G HN 0.766 nan 8.290 nan 0.000 0.509 286 T N 4.856 119.425 114.554 0.025 0.000 2.934 286 T HA 0.432 4.782 4.350 0.000 0.000 0.306 286 T C -1.866 172.864 174.700 0.049 0.000 1.042 286 T CA 0.422 62.559 62.100 0.062 0.000 1.145 286 T CB 1.417 70.358 68.868 0.121 0.000 0.982 286 T HN 0.311 nan 8.240 nan 0.000 0.544 287 P HA 0.390 nan 4.420 nan 0.000 0.275 287 P C -1.051 176.286 177.300 0.063 0.000 1.227 287 P CA -0.329 62.801 63.100 0.049 0.000 0.781 287 P CB 0.800 32.533 31.700 0.055 0.000 0.906 288 V N 3.933 123.857 119.914 0.017 0.000 2.841 288 V HA 0.321 4.441 4.120 0.000 0.000 0.310 288 V C 0.095 176.180 176.094 -0.016 0.000 1.090 288 V CA -0.824 61.472 62.300 -0.006 0.000 0.930 288 V CB 2.323 34.103 31.823 -0.072 0.000 1.014 288 V HN 0.360 nan 8.190 nan 0.000 0.425 289 L N 4.155 125.370 121.223 -0.014 0.000 2.264 289 L HA 0.613 4.953 4.340 0.000 0.000 0.289 289 L C -0.738 176.108 176.870 -0.040 0.000 1.044 289 L CA -0.622 54.207 54.840 -0.019 0.000 0.807 289 L CB 1.591 43.647 42.059 -0.004 0.000 1.192 289 L HN 0.342 nan 8.230 nan 0.000 0.425 290 V N 3.812 123.702 119.914 -0.040 0.000 2.378 290 V HA 0.281 4.401 4.120 0.000 0.000 0.288 290 V C 0.200 176.273 176.094 -0.035 0.000 1.016 290 V CA -0.678 61.594 62.300 -0.047 0.000 0.840 290 V CB 1.263 33.053 31.823 -0.055 0.000 0.994 290 V HN 0.883 nan 8.190 nan 0.000 0.431 291 N N 4.047 122.727 118.700 -0.034 0.000 2.740 291 N HA -0.203 4.537 4.740 0.000 0.000 0.248 291 N C 1.171 176.670 175.510 -0.019 0.000 1.062 291 N CA 1.320 54.354 53.050 -0.026 0.000 0.704 291 N CB -0.864 37.609 38.487 -0.024 0.000 0.968 291 N HN 1.524 nan 8.380 nan 0.000 0.547 292 G N -0.410 108.379 108.800 -0.018 0.000 2.203 292 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 292 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 292 G C -0.018 174.878 174.900 -0.007 0.000 1.012 292 G CA 0.794 45.888 45.100 -0.011 0.000 0.749 292 G HN 0.670 nan 8.290 nan 0.000 0.512 293 R N 0.480 120.973 120.500 -0.011 0.000 2.561 293 R HA 0.440 4.780 4.340 0.000 0.000 0.297 293 R C -0.476 175.817 176.300 -0.011 0.000 0.969 293 R CA -0.668 55.427 56.100 -0.009 0.000 0.879 293 R CB 1.151 31.444 30.300 -0.011 0.000 1.178 293 R HN 0.363 nan 8.270 nan 0.000 0.445 294 E N 3.731 123.928 120.200 -0.005 0.000 2.324 294 E HA 0.214 4.564 4.350 0.000 0.000 0.271 294 E C -0.613 175.978 176.600 -0.014 0.000 1.028 294 E CA -0.390 56.007 56.400 -0.005 0.000 0.890 294 E CB 0.798 30.502 29.700 0.007 0.000 1.004 294 E HN 0.418 nan 8.360 nan 0.000 0.431 295 V N 2.151 122.049 119.914 -0.028 0.000 2.962 295 V HA 0.712 4.832 4.120 0.000 0.000 0.313 295 V C -2.658 173.400 176.094 -0.060 0.000 1.099 295 V CA -2.369 59.903 62.300 -0.046 0.000 0.971 295 V CB 1.674 33.459 31.823 -0.063 0.000 1.028 295 V HN 0.623 nan 8.190 nan 0.000 0.430 296 P HA 0.506 nan 4.420 nan 0.000 0.286 296 P C -0.474 176.717 177.300 -0.181 0.000 1.261 296 P CA -0.537 62.501 63.100 -0.103 0.000 0.821 296 P CB 1.659 33.302 31.700 -0.095 0.000 1.013 297 I N 2.315 122.791 120.570 -0.156 0.000 2.496 297 I HA 0.131 4.302 4.170 0.000 0.000 0.285 297 I C 0.561 176.480 176.117 -0.331 0.000 1.080 297 I CA -0.408 60.773 61.300 -0.198 0.000 1.404 297 I CB 1.107 39.054 38.000 -0.088 0.000 1.403 297 I HN 0.157 nan 8.210 nan 0.000 0.539 298 V N 3.030 122.654 119.914 -0.483 0.000 2.483 298 V HA 0.988 5.108 4.120 0.000 0.000 0.297 298 V C 0.059 175.916 176.094 -0.395 0.000 1.027 298 V CA -0.266 61.528 62.300 -0.844 0.000 0.855 298 V CB 0.721 31.463 31.823 -1.801 0.000 0.995 298 V HN 1.131 nan 8.190 nan 0.000 0.424 299 G N 3.207 111.935 108.800 -0.120 0.000 2.712 299 G HA2 -0.078 3.882 3.960 0.000 0.000 0.683 299 G HA3 -0.078 3.882 3.960 0.000 0.000 0.683 299 G C -0.455 174.477 174.900 0.054 0.000 1.320 299 G CA -0.812 44.328 45.100 0.066 0.000 0.847 299 G HN 0.983 nan 8.290 nan 0.000 0.553 300 R N -0.857 119.708 120.500 0.107 0.000 2.623 300 R HA 0.323 4.663 4.340 0.000 0.000 0.271 300 R C 0.678 177.062 176.300 0.140 0.000 1.043 300 R CA -0.333 55.855 56.100 0.146 0.000 1.083 300 R CB 0.777 31.209 30.300 0.220 0.000 0.974 300 R HN 0.569 nan 8.270 nan 0.000 0.436 301 V N 3.908 123.931 119.914 0.182 0.000 2.470 301 V HA 0.200 4.320 4.120 0.000 0.000 0.276 301 V C 0.903 177.174 176.094 0.297 0.000 1.040 301 V CA -0.148 62.274 62.300 0.203 0.000 1.008 301 V CB 0.968 32.970 31.823 0.298 0.000 0.990 301 V HN 0.862 nan 8.190 nan 0.000 0.477 302 A N 5.011 127.939 122.820 0.179 0.000 2.274 302 A HA 0.564 4.884 4.320 0.000 0.000 0.297 302 A C 1.211 178.624 177.584 -0.285 0.000 1.191 302 A CA -0.424 51.717 52.037 0.173 0.000 0.889 302 A CB 0.585 19.678 19.000 0.155 0.000 1.294 302 A HN 0.861 nan 8.150 nan 0.000 0.506 303 M N -0.811 118.431 119.600 -0.596 0.000 2.159 303 M HA -0.122 4.358 4.480 0.000 0.000 0.263 303 M C 0.081 176.076 176.300 -0.509 0.000 1.063 303 M CA 2.244 56.873 55.300 -1.119 0.000 1.110 303 M CB -0.104 32.143 32.600 -0.589 0.000 1.374 303 M HN 0.739 nan 8.290 nan 0.000 0.411 304 D N -1.106 119.140 120.400 -0.258 0.000 2.500 304 D HA 0.245 4.885 4.640 0.000 0.000 0.218 304 D C 0.126 176.348 176.300 -0.129 0.000 1.140 304 D CA 0.296 54.200 54.000 -0.161 0.000 0.830 304 D CB 0.792 41.526 40.800 -0.111 0.000 1.055 304 D HN 0.367 nan 8.370 nan 0.000 0.512 305 M N 0.668 120.196 119.600 -0.120 0.000 2.593 305 M HA 0.509 4.989 4.480 0.000 0.000 0.290 305 M C -1.301 174.932 176.300 -0.111 0.000 1.244 305 M CA -0.610 54.621 55.300 -0.115 0.000 0.857 305 M CB 3.500 36.038 32.600 -0.103 0.000 1.738 305 M HN -0.307 nan 8.290 nan 0.000 0.461 306 I N 0.634 121.119 120.570 -0.141 0.000 2.534 306 I HA 0.399 4.569 4.170 0.000 0.000 0.288 306 I C -1.212 174.808 176.117 -0.163 0.000 1.077 306 I CA -0.645 60.563 61.300 -0.153 0.000 1.051 306 I CB 2.157 40.014 38.000 -0.237 0.000 1.234 306 I HN 0.674 nan 8.210 nan 0.000 0.425 307 C N 5.777 124.978 119.300 -0.164 0.000 2.365 307 C HA 0.749 5.210 4.460 0.000 0.000 0.351 307 C C 0.245 175.093 174.990 -0.238 0.000 1.240 307 C CA -0.549 58.353 59.018 -0.194 0.000 2.062 307 C CB 1.014 28.632 27.740 -0.204 0.000 2.387 307 C HN 0.549 nan 8.230 nan 0.000 0.537 308 V N -0.062 119.713 119.914 -0.232 0.000 2.962 308 V HA 0.616 4.736 4.120 0.000 0.000 0.313 308 V C -0.964 174.982 176.094 -0.247 0.000 1.099 308 V CA -0.476 61.679 62.300 -0.242 0.000 0.971 308 V CB 1.955 33.674 31.823 -0.173 0.000 1.028 308 V HN 0.724 nan 8.190 nan 0.000 0.430 309 D N 2.072 122.314 120.400 -0.264 0.000 2.347 309 D HA 0.462 5.102 4.640 0.000 0.000 0.235 309 D C 0.661 176.906 176.300 -0.093 0.000 1.149 309 D CA -0.058 53.828 54.000 -0.190 0.000 0.850 309 D CB 1.405 42.083 40.800 -0.203 0.000 1.061 309 D HN 0.637 nan 8.370 nan 0.000 0.487 310 L N 2.591 123.779 121.223 -0.059 0.000 2.253 310 L HA 0.364 4.704 4.340 0.000 0.000 0.205 310 L C 1.371 178.238 176.870 -0.005 0.000 1.078 310 L CA 0.362 55.181 54.840 -0.034 0.000 0.805 310 L CB -0.246 41.793 42.059 -0.034 0.000 0.963 310 L HN 0.606 nan 8.230 nan 0.000 0.459 311 G N -0.959 107.851 108.800 0.016 0.000 2.406 311 G HA2 -0.079 3.881 3.960 0.000 0.000 0.680 311 G HA3 -0.079 3.881 3.960 0.000 0.000 0.680 311 G C -2.668 172.254 174.900 0.037 0.000 1.338 311 G CA -0.772 44.348 45.100 0.033 0.000 0.941 311 G HN -0.244 nan 8.290 nan 0.000 0.633 312 P HA 0.018 nan 4.420 nan 0.000 0.222 312 P C 1.073 178.390 177.300 0.029 0.000 1.147 312 P CA 1.552 64.677 63.100 0.042 0.000 0.790 312 P CB 0.312 32.035 31.700 0.038 0.000 0.780 313 Q N -3.029 116.783 119.800 0.021 0.000 1.985 313 Q HA 0.366 4.706 4.340 0.000 0.000 0.199 313 Q C -0.357 175.649 176.000 0.009 0.000 0.776 313 Q CA -0.193 55.619 55.803 0.014 0.000 0.988 313 Q CB 0.303 29.049 28.738 0.014 0.000 1.224 313 Q HN -0.025 nan 8.270 nan 0.000 0.432 314 A N 0.459 123.284 122.820 0.008 0.000 2.354 314 A HA 0.337 4.657 4.320 0.000 0.000 0.269 314 A C 0.225 177.807 177.584 -0.003 0.000 1.109 314 A CA -0.102 51.936 52.037 0.002 0.000 0.800 314 A CB 0.472 19.472 19.000 -0.001 0.000 1.045 314 A HN 0.334 nan 8.150 nan 0.000 0.489 315 Q N 0.882 120.679 119.800 -0.006 0.000 2.201 315 Q HA 0.075 4.415 4.340 0.000 0.000 0.217 315 Q C -0.702 175.291 176.000 -0.012 0.000 0.860 315 Q CA -0.144 55.654 55.803 -0.007 0.000 0.984 315 Q CB 0.264 28.998 28.738 -0.006 0.000 1.095 315 Q HN 0.738 nan 8.270 nan 0.000 0.477 316 D N 1.568 121.959 120.400 -0.016 0.000 2.344 316 D HA 0.244 4.884 4.640 0.000 0.000 0.244 316 D C 0.090 176.376 176.300 -0.023 0.000 1.134 316 D CA 0.361 54.348 54.000 -0.023 0.000 0.930 316 D CB 1.126 41.908 40.800 -0.030 0.000 1.175 316 D HN -0.034 nan 8.370 nan 0.000 0.437 317 K N -0.267 120.117 120.400 -0.026 0.000 2.533 317 K HA 0.535 4.855 4.320 0.000 0.000 0.272 317 K C -1.016 175.565 176.600 -0.032 0.000 0.985 317 K CA -0.987 55.285 56.287 -0.026 0.000 0.876 317 K CB 1.964 34.452 32.500 -0.020 0.000 1.452 317 K HN 0.440 nan 8.250 nan 0.000 0.439 318 A N 0.335 123.136 122.820 -0.032 0.000 2.567 318 A HA 0.367 4.687 4.320 0.000 0.000 0.240 318 A C 1.181 178.744 177.584 -0.035 0.000 1.053 318 A CA 1.635 53.651 52.037 -0.036 0.000 0.755 318 A CB -0.958 18.023 19.000 -0.032 0.000 0.978 318 A HN 1.016 nan 8.150 nan 0.000 0.507 319 G N 2.012 110.787 108.800 -0.040 0.000 2.254 319 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 319 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 319 G C -0.034 174.842 174.900 -0.040 0.000 1.003 319 G CA 0.213 45.290 45.100 -0.038 0.000 0.622 319 G HN 0.820 nan 8.290 nan 0.000 0.507 320 D N 3.081 123.456 120.400 -0.041 0.000 2.399 320 D HA 0.409 5.049 4.640 0.000 0.000 0.241 320 D C -1.751 174.519 176.300 -0.049 0.000 1.133 320 D CA -0.757 53.219 54.000 -0.041 0.000 0.890 320 D CB 1.015 41.792 40.800 -0.038 0.000 1.201 320 D HN 0.255 nan 8.370 nan 0.000 0.432 321 P HA 0.020 nan 4.420 nan 0.000 0.268 321 P C -0.656 176.607 177.300 -0.062 0.000 1.204 321 P CA -0.129 62.939 63.100 -0.054 0.000 0.768 321 P CB 0.745 32.419 31.700 -0.044 0.000 0.842 322 V N 5.183 125.050 119.914 -0.078 0.000 2.656 322 V HA 0.437 4.557 4.120 0.000 0.000 0.307 322 V C 0.396 176.429 176.094 -0.101 0.000 1.051 322 V CA -0.670 61.575 62.300 -0.091 0.000 0.893 322 V CB 2.121 33.874 31.823 -0.117 0.000 0.999 322 V HN 0.408 nan 8.190 nan 0.000 0.426 323 I N 4.766 125.285 120.570 -0.085 0.000 2.410 323 I HA 0.268 4.439 4.170 0.000 0.000 0.286 323 I C 0.458 176.531 176.117 -0.073 0.000 1.009 323 I CA -0.495 60.755 61.300 -0.083 0.000 1.111 323 I CB 1.922 39.902 38.000 -0.032 0.000 1.262 323 I HN 0.457 nan 8.210 nan 0.000 0.443 324 L N 5.616 126.751 121.223 -0.146 0.000 2.131 324 L HA 0.061 4.401 4.340 0.000 0.000 0.206 324 L C -0.101 176.883 176.870 0.191 0.000 1.087 324 L CA 1.389 56.185 54.840 -0.075 0.000 0.767 324 L CB -0.783 41.119 42.059 -0.262 0.000 0.917 324 L HN 0.775 nan 8.230 nan 0.000 0.441 325 W N -2.635 118.700 121.300 0.058 0.000 3.700 325 W HA 0.545 5.205 4.660 -0.000 0.000 0.279 325 W C -0.315 176.222 176.519 0.029 0.000 1.270 325 W CA -0.485 56.889 57.345 0.049 0.000 1.216 325 W CB 0.008 29.505 29.460 0.062 0.000 1.292 325 W HN 0.099 nan 8.180 nan 0.000 0.557 326 G N 0.409 109.406 108.800 0.329 0.000 2.480 326 G HA2 -0.094 3.866 3.960 0.000 0.000 0.109 326 G HA3 -0.094 3.866 3.960 0.000 0.000 0.109 326 G C 0.316 175.290 174.900 0.123 0.000 1.172 326 G CA 0.086 45.303 45.100 0.196 0.000 1.091 326 G HN 0.842 nan 8.290 nan 0.000 0.464 327 E N 0.025 120.269 120.200 0.075 0.000 2.058 327 E HA -0.041 4.309 4.350 0.000 0.000 0.194 327 E C 2.186 178.815 176.600 0.048 0.000 0.997 327 E CA 1.836 58.267 56.400 0.052 0.000 0.801 327 E CB -0.571 29.146 29.700 0.029 0.000 0.746 327 E HN 0.589 nan 8.360 nan 0.000 0.450 328 G N -0.167 108.662 108.800 0.048 0.000 3.141 328 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 328 G HA3 0.189 4.149 3.960 0.000 0.000 0.218 328 G C -0.052 174.881 174.900 0.055 0.000 1.170 328 G CA -0.193 44.931 45.100 0.041 0.000 0.769 328 G HN 0.183 nan 8.290 nan 0.000 0.546 329 L N 0.396 121.669 121.223 0.082 0.000 2.588 329 L HA 0.424 4.765 4.340 0.000 0.000 0.256 329 L C -2.725 174.229 176.870 0.139 0.000 1.083 329 L CA -1.640 53.263 54.840 0.105 0.000 0.909 329 L CB 1.924 44.057 42.059 0.124 0.000 1.121 329 L HN -0.237 nan 8.230 nan 0.000 0.470 330 P HA 0.014 nan 4.420 nan 0.000 0.265 330 P C 1.025 178.332 177.300 0.011 0.000 1.187 330 P CA 0.181 63.318 63.100 0.061 0.000 0.766 330 P CB 1.029 32.749 31.700 0.032 0.000 0.820 331 V N 2.930 122.776 119.914 -0.114 0.000 2.720 331 V HA -0.251 3.869 4.120 0.000 0.000 0.256 331 V C 1.577 177.514 176.094 -0.262 0.000 1.082 331 V CA 2.066 64.113 62.300 -0.421 0.000 1.101 331 V CB -0.886 30.426 31.823 -0.851 0.000 0.693 331 V HN 0.507 nan 8.190 nan 0.000 0.479 332 E N -0.128 119.996 120.200 -0.127 0.000 2.150 332 E HA -0.193 4.157 4.350 0.000 0.000 0.193 332 E C 2.281 178.857 176.600 -0.041 0.000 0.985 332 E CA 1.138 57.496 56.400 -0.070 0.000 0.814 332 E CB -0.247 29.441 29.700 -0.019 0.000 0.752 332 E HN 0.503 nan 8.360 nan 0.000 0.466 333 R N 0.348 120.836 120.500 -0.020 0.000 2.092 333 R HA -0.028 4.312 4.340 0.000 0.000 0.231 333 R C 1.689 177.995 176.300 0.010 0.000 1.119 333 R CA 0.912 57.016 56.100 0.007 0.000 0.970 333 R CB -0.056 30.262 30.300 0.030 0.000 0.864 333 R HN 0.110 nan 8.270 nan 0.000 0.440 334 I N 0.466 121.037 120.570 0.000 0.000 2.676 334 I HA -0.077 4.093 4.170 0.000 0.000 0.259 334 I C 2.053 178.143 176.117 -0.046 0.000 1.194 334 I CA 1.181 62.491 61.300 0.017 0.000 1.473 334 I CB -1.344 36.692 38.000 0.061 0.000 1.096 334 I HN 0.229 nan 8.210 nan 0.000 0.443 335 A N 0.219 122.987 122.820 -0.087 0.000 1.898 335 A HA -0.142 4.178 4.320 0.000 0.000 0.214 335 A C 2.347 179.911 177.584 -0.033 0.000 1.183 335 A CA 0.919 52.907 52.037 -0.082 0.000 0.622 335 A CB -0.434 18.511 19.000 -0.091 0.000 0.824 335 A HN 0.366 nan 8.150 nan 0.000 0.444 336 E N -0.553 119.637 120.200 -0.017 0.000 2.051 336 E HA -0.185 4.166 4.350 0.000 0.000 0.192 336 E C 1.908 178.513 176.600 0.009 0.000 0.991 336 E CA 1.425 57.825 56.400 0.001 0.000 0.799 336 E CB -0.158 29.547 29.700 0.007 0.000 0.748 336 E HN 0.462 nan 8.360 nan 0.000 0.449 337 M N -0.274 119.335 119.600 0.015 0.000 2.229 337 M HA -0.072 4.409 4.480 0.000 0.000 0.264 337 M C 2.122 178.439 176.300 0.028 0.000 1.063 337 M CA 1.178 56.495 55.300 0.029 0.000 1.114 337 M CB -0.742 31.885 32.600 0.046 0.000 1.387 337 M HN -0.001 nan 8.290 nan 0.000 0.420 338 T N -0.426 114.136 114.554 0.013 0.000 3.051 338 T HA 0.074 4.424 4.350 0.000 0.000 0.255 338 T C 0.740 175.436 174.700 -0.008 0.000 1.085 338 T CA 0.131 62.232 62.100 0.002 0.000 1.109 338 T CB 0.248 69.097 68.868 -0.033 0.000 0.921 338 T HN 0.354 nan 8.240 nan 0.000 0.488 339 K N 0.445 120.840 120.400 -0.009 0.000 3.130 339 K HA -0.127 4.193 4.320 0.000 0.000 0.282 339 K C -0.637 175.951 176.600 -0.019 0.000 1.145 339 K CA -0.026 56.256 56.287 -0.009 0.000 0.831 339 K CB -1.970 30.529 32.500 -0.001 0.000 1.226 339 K HN 0.226 nan 8.250 nan 0.000 0.478 340 V N 1.066 120.959 119.914 -0.036 0.000 2.472 340 V HA 0.189 4.309 4.120 0.000 0.000 0.290 340 V C 0.724 176.792 176.094 -0.044 0.000 1.037 340 V CA -0.598 61.674 62.300 -0.046 0.000 0.908 340 V CB 1.786 33.565 31.823 -0.075 0.000 0.985 340 V HN 0.288 nan 8.190 nan 0.000 0.454 341 S N 3.470 119.160 115.700 -0.016 0.000 2.552 341 S HA 0.219 4.689 4.470 0.000 0.000 0.289 341 S C 1.469 176.077 174.600 0.013 0.000 1.304 341 S CA 0.120 58.338 58.200 0.031 0.000 1.063 341 S CB 1.038 64.276 63.200 0.064 0.000 0.848 341 S HN 1.036 nan 8.310 nan 0.000 0.499 342 A N 5.050 127.880 122.820 0.016 0.000 1.978 342 A HA -0.051 4.269 4.320 0.000 0.000 0.220 342 A C 1.618 179.171 177.584 -0.051 0.000 1.170 342 A CA 1.504 53.482 52.037 -0.098 0.000 0.636 342 A CB -0.927 18.006 19.000 -0.112 0.000 0.810 342 A HN 0.964 nan 8.150 nan 0.000 0.448 343 Y N -0.441 119.838 120.300 -0.034 0.000 2.181 343 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 343 Y C 2.531 178.390 175.900 -0.069 0.000 1.146 343 Y CA 1.899 59.993 58.100 -0.009 0.000 1.164 343 Y CB -0.127 38.329 38.460 -0.006 0.000 0.982 343 Y HN 0.458 nan 8.280 nan 0.000 0.515 344 E N -0.013 120.243 120.200 0.095 0.000 2.122 344 E HA -0.115 4.235 4.350 0.000 0.000 0.190 344 E C 2.114 178.703 176.600 -0.019 0.000 0.977 344 E CA 0.357 56.766 56.400 0.015 0.000 0.820 344 E CB -0.126 29.573 29.700 -0.002 0.000 0.770 344 E HN 0.424 nan 8.360 nan 0.000 0.462 345 L N 1.327 122.501 121.223 -0.083 0.000 1.989 345 L HA -0.224 4.116 4.340 0.000 0.000 0.211 345 L C 2.732 179.589 176.870 -0.022 0.000 1.071 345 L CA 1.589 56.336 54.840 -0.156 0.000 0.749 345 L CB -0.604 41.154 42.059 -0.501 0.000 0.890 345 L HN 0.343 nan 8.230 nan 0.000 0.431 346 I N -4.179 116.343 120.570 -0.079 0.000 2.676 346 I HA -0.124 4.046 4.170 0.000 0.000 0.259 346 I C 2.000 178.147 176.117 0.051 0.000 1.194 346 I CA 1.247 62.585 61.300 0.063 0.000 1.473 346 I CB -0.475 37.535 38.000 0.017 0.000 1.096 346 I HN 0.089 nan 8.210 nan 0.000 0.443 347 T N 0.152 114.716 114.554 0.016 0.000 2.983 347 T HA 0.097 4.447 4.350 0.000 0.000 0.250 347 T C 1.397 176.099 174.700 0.003 0.000 1.037 347 T CA 0.209 62.299 62.100 -0.017 0.000 1.142 347 T CB -0.100 68.708 68.868 -0.101 0.000 0.876 347 T HN 0.220 nan 8.240 nan 0.000 0.455 348 R N 2.012 122.523 120.500 0.019 0.000 4.556 348 R HA 0.288 4.628 4.340 0.000 0.000 0.197 348 R C -0.919 175.415 176.300 0.056 0.000 1.791 348 R CA -0.027 56.089 56.100 0.026 0.000 1.526 348 R CB -0.897 29.413 30.300 0.017 0.000 1.410 348 R HN 0.369 nan 8.270 nan 0.000 0.826 349 L N 0.480 121.735 121.223 0.053 0.000 2.334 349 L HA 0.424 4.765 4.340 0.000 0.000 0.272 349 L C 0.906 177.798 176.870 0.038 0.000 1.020 349 L CA -0.886 53.988 54.840 0.056 0.000 0.812 349 L CB 1.933 44.019 42.059 0.044 0.000 1.264 349 L HN 0.256 nan 8.230 nan 0.000 0.439 350 T N -2.946 111.630 114.554 0.036 0.000 2.862 350 T HA 0.148 4.498 4.350 0.000 0.000 0.276 350 T C 1.010 175.719 174.700 0.016 0.000 0.974 350 T CA -0.177 61.940 62.100 0.029 0.000 0.966 350 T CB 1.370 70.259 68.868 0.035 0.000 1.072 350 T HN 0.656 nan 8.240 nan 0.000 0.538 351 S N -0.640 115.069 115.700 0.016 0.000 2.603 351 S HA -0.022 4.448 4.470 0.000 0.000 0.229 351 S C 1.611 176.213 174.600 0.004 0.000 0.972 351 S CA -0.079 58.129 58.200 0.012 0.000 0.935 351 S CB -0.517 62.693 63.200 0.015 0.000 0.769 351 S HN 0.776 nan 8.310 nan 0.000 0.536 352 R N 1.192 121.691 120.500 -0.002 0.000 2.280 352 R HA 0.194 4.534 4.340 0.000 0.000 0.195 352 R C -0.358 175.927 176.300 -0.024 0.000 0.935 352 R CA 0.137 56.230 56.100 -0.012 0.000 1.033 352 R CB 0.045 30.336 30.300 -0.015 0.000 0.964 352 R HN 0.350 nan 8.270 nan 0.000 0.489 353 V N 2.788 122.686 119.914 -0.026 0.000 2.479 353 V HA 0.172 4.292 4.120 0.000 0.000 0.281 353 V C 0.758 176.827 176.094 -0.042 0.000 1.031 353 V CA -0.206 62.067 62.300 -0.046 0.000 1.038 353 V CB 0.794 32.584 31.823 -0.055 0.000 0.981 353 V HN 0.313 nan 8.190 nan 0.000 0.478 354 A N 7.720 130.510 122.820 -0.051 0.000 2.366 354 A HA 0.665 4.985 4.320 0.000 0.000 0.249 354 A C -0.022 177.524 177.584 -0.063 0.000 1.084 354 A CA -0.283 51.729 52.037 -0.041 0.000 0.794 354 A CB 0.263 19.238 19.000 -0.042 0.000 1.034 354 A HN 0.723 nan 8.150 nan 0.000 0.491 355 M N 1.756 121.329 119.600 -0.045 0.000 2.181 355 M HA 0.380 4.860 4.480 0.000 0.000 0.323 355 M C -0.541 175.673 176.300 -0.143 0.000 1.004 355 M CA -0.004 55.229 55.300 -0.111 0.000 0.941 355 M CB 1.304 33.903 32.600 -0.002 0.000 1.579 355 M HN 0.649 nan 8.290 nan 0.000 0.427 356 K N 2.321 122.548 120.400 -0.289 0.000 2.259 356 K HA 0.669 4.989 4.320 0.000 0.000 0.249 356 K C -1.690 174.628 176.600 -0.471 0.000 0.942 356 K CA -0.594 55.563 56.287 -0.216 0.000 0.816 356 K CB 2.459 34.892 32.500 -0.112 0.000 1.155 356 K HN 0.476 nan 8.250 nan 0.000 0.428 357 Y N 0.648 120.966 120.300 0.030 0.000 2.361 357 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 357 Y C -0.233 175.689 175.900 0.035 0.000 0.965 357 Y CA -1.023 57.103 58.100 0.043 0.000 1.091 357 Y CB 1.876 40.362 38.460 0.044 0.000 1.182 357 Y HN 0.233 nan 8.280 nan 0.000 0.450 358 V N -0.150 119.849 119.914 0.142 0.000 2.769 358 V HA 0.766 4.886 4.120 0.000 0.000 0.312 358 V C -0.665 175.490 176.094 0.102 0.000 1.061 358 V CA -0.941 61.417 62.300 0.097 0.000 0.931 358 V CB 1.791 33.645 31.823 0.051 0.000 1.010 358 V HN 0.854 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.077 0.000 6.856 359 D HA 0.000 4.640 4.640 0.000 0.000 0.175 359 D CA 0.000 54.039 54.000 0.066 0.000 0.868 359 D CB 0.000 40.837 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683